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 1xl6_1_A DATA FIRST_RESID 11 DATA SEQUENCE KPRILNSDGS SNITRLGLEK RGWLDDHYHD LLTVSWPVFI TLITGLYLVT DATA SEQUENCE NALFALAYLA CGDVIENARP GSFTDAFFFS VQTMATIGYG KLIPIGPLAN DATA SEQUENCE TLVTLEALCG MLGLAVAASL IYARFTRPTA GVLFSSRMVI SDFEGKPTLM DATA SEQUENCE MRLANLRIEQ IIEADVHLVL VRSEISQEGM VFRRFHDLTL TRSRSPIFSL DATA SEQUENCE SWTVMHPIDH HSPIYGETDE TLRNSHSEFL VLFTGHHEAF AQNVHARHAY DATA SEQUENCE SCDEIIWGGH FVDVFTTLPD GRRALDLGKF HEIAQHHHHH H 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.680 176.600 0.134 0.000 0.988 11 K CA 0.000 56.345 56.287 0.097 0.000 0.838 11 K CB 0.000 32.606 32.500 0.177 0.000 1.064 12 P HA 0.570 nan 4.420 nan 0.000 0.278 12 P C -0.847 176.559 177.300 0.176 0.000 1.258 12 P CA -0.904 62.251 63.100 0.092 0.000 0.811 12 P CB 0.605 32.325 31.700 0.033 0.000 1.063 13 R N 1.467 122.029 120.500 0.104 0.000 2.216 13 R HA 0.244 4.584 4.340 0.000 0.000 0.332 13 R C 1.166 177.515 176.300 0.082 0.000 1.056 13 R CA -0.201 55.949 56.100 0.083 0.000 0.901 13 R CB 0.477 30.789 30.300 0.020 0.000 1.039 13 R HN 0.554 nan 8.270 nan 0.000 0.456 14 I N 2.472 123.116 120.570 0.122 0.000 2.252 14 I HA -0.180 3.990 4.170 0.000 0.000 0.245 14 I C 0.774 176.903 176.117 0.020 0.000 1.102 14 I CA 1.337 62.681 61.300 0.073 0.000 1.385 14 I CB 0.163 38.212 38.000 0.082 0.000 1.064 14 I HN 0.320 nan 8.210 nan 0.000 0.414 15 L N 1.298 122.515 121.223 -0.010 0.000 2.322 15 L HA 0.308 4.648 4.340 0.000 0.000 0.281 15 L C -0.191 176.639 176.870 -0.067 0.000 1.014 15 L CA -0.668 54.149 54.840 -0.039 0.000 0.815 15 L CB 1.166 43.191 42.059 -0.057 0.000 1.247 15 L HN 0.118 nan 8.230 nan 0.000 0.421 16 N N 0.652 119.307 118.700 -0.074 0.000 2.317 16 N HA 0.065 4.805 4.740 0.000 0.000 0.245 16 N C 0.938 176.328 175.510 -0.199 0.000 1.294 16 N CA -0.092 52.898 53.050 -0.100 0.000 0.924 16 N CB 1.046 39.488 38.487 -0.075 0.000 1.186 16 N HN 0.510 nan 8.380 nan 0.000 0.495 17 S N 0.031 115.588 115.700 -0.237 0.000 2.399 17 S HA -0.141 4.329 4.470 0.000 0.000 0.231 17 S C 0.808 175.008 174.600 -0.668 0.000 1.022 17 S CA 1.138 59.058 58.200 -0.467 0.000 0.983 17 S CB -0.218 62.793 63.200 -0.315 0.000 0.803 17 S HN 0.648 nan 8.310 nan 0.000 0.480 18 D N -0.200 120.003 120.400 -0.328 0.000 2.336 18 D HA 0.200 4.840 4.640 0.000 0.000 0.228 18 D C 1.127 177.319 176.300 -0.179 0.000 1.120 18 D CA 0.661 54.528 54.000 -0.222 0.000 0.839 18 D CB -0.467 40.293 40.800 -0.067 0.000 0.932 18 D HN 0.381 nan 8.370 nan 0.000 0.509 19 G N 0.896 109.561 108.800 -0.225 0.000 2.162 19 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 19 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 19 G C 0.333 175.201 174.900 -0.053 0.000 0.976 19 G CA 0.444 45.466 45.100 -0.130 0.000 0.655 19 G HN 0.734 nan 8.290 nan 0.000 0.533 20 S N -0.276 115.393 115.700 -0.051 0.000 2.545 20 S HA 0.666 5.136 4.470 0.000 0.000 0.275 20 S C 0.448 175.040 174.600 -0.013 0.000 1.299 20 S CA 0.492 58.683 58.200 -0.015 0.000 1.048 20 S CB 1.962 65.156 63.200 -0.009 0.000 0.938 20 S HN 1.432 nan 8.310 nan 0.000 0.496 21 S N 1.502 117.206 115.700 0.007 0.000 2.549 21 S HA 0.104 4.574 4.470 0.000 0.000 0.283 21 S C 0.610 175.215 174.600 0.009 0.000 1.320 21 S CA -0.478 57.731 58.200 0.015 0.000 1.058 21 S CB -0.215 63.003 63.200 0.030 0.000 0.882 21 S HN 0.830 nan 8.310 nan 0.000 0.498 22 N N 4.021 122.726 118.700 0.009 0.000 2.279 22 N HA 0.214 4.954 4.740 0.000 0.000 0.226 22 N C -0.420 175.097 175.510 0.012 0.000 1.126 22 N CA -0.226 52.828 53.050 0.008 0.000 0.846 22 N CB -0.119 38.372 38.487 0.006 0.000 1.050 22 N HN 0.504 nan 8.380 nan 0.000 0.502 23 I N 0.591 121.171 120.570 0.015 0.000 2.612 23 I HA 0.174 4.344 4.170 0.000 0.000 0.295 23 I C 0.634 176.756 176.117 0.010 0.000 1.011 23 I CA -0.207 61.102 61.300 0.015 0.000 1.326 23 I CB 1.043 39.056 38.000 0.022 0.000 1.427 23 I HN 0.008 nan 8.210 nan 0.000 0.537 24 T N 6.367 120.925 114.554 0.007 0.000 2.909 24 T HA 0.460 4.810 4.350 0.000 0.000 0.286 24 T C 0.269 174.971 174.700 0.003 0.000 1.002 24 T CA -0.640 61.462 62.100 0.003 0.000 1.074 24 T CB 0.976 69.845 68.868 0.001 0.000 0.984 24 T HN 0.425 nan 8.240 nan 0.000 0.495 25 R N 1.591 122.091 120.500 0.001 0.000 2.711 25 R HA 0.582 4.922 4.340 0.000 0.000 0.284 25 R C -0.939 175.359 176.300 -0.003 0.000 0.968 25 R CA -0.887 55.212 56.100 -0.001 0.000 0.924 25 R CB 1.548 31.846 30.300 -0.003 0.000 1.162 25 R HN 0.452 nan 8.270 nan 0.000 0.465 26 L N 1.926 123.147 121.223 -0.004 0.000 2.280 26 L HA 0.631 4.971 4.340 0.000 0.000 0.287 26 L C 0.315 177.180 176.870 -0.008 0.000 1.023 26 L CA -0.342 54.494 54.840 -0.005 0.000 0.819 26 L CB 1.708 43.764 42.059 -0.004 0.000 1.212 26 L HN 0.875 nan 8.230 nan 0.000 0.420 27 G N 2.471 111.265 108.800 -0.009 0.000 2.645 27 G HA2 0.688 4.648 3.960 0.000 0.000 0.292 27 G HA3 0.688 4.648 3.960 0.000 0.000 0.292 27 G C -0.475 174.418 174.900 -0.011 0.000 1.415 27 G CA -0.347 44.746 45.100 -0.011 0.000 0.785 27 G HN 0.467 nan 8.290 nan 0.000 0.483 28 L N -1.252 119.963 121.223 -0.013 0.000 5.272 28 L HA 0.153 4.493 4.340 0.000 0.000 0.533 28 L C 0.033 176.893 176.870 -0.017 0.000 0.790 28 L CA -0.132 54.700 54.840 -0.013 0.000 2.159 28 L CB 0.441 42.493 42.059 -0.012 0.000 1.843 28 L HN 0.466 nan 8.230 nan 0.000 0.594 29 E N 2.068 122.257 120.200 -0.019 0.000 2.249 29 E HA 0.426 4.776 4.350 0.000 0.000 0.280 29 E C -0.463 176.120 176.600 -0.029 0.000 1.016 29 E CA -0.767 55.619 56.400 -0.024 0.000 0.830 29 E CB 1.518 31.204 29.700 -0.023 0.000 1.081 29 E HN -0.075 nan 8.360 nan 0.000 0.395 30 K N 1.829 122.207 120.400 -0.037 0.000 5.433 30 K HA -0.260 4.060 4.320 0.000 0.000 0.571 30 K C -1.369 175.204 176.600 -0.044 0.000 2.580 30 K CA 1.085 57.343 56.287 -0.048 0.000 2.029 30 K CB 0.134 32.603 32.500 -0.052 0.000 2.425 30 K HN 0.731 nan 8.250 nan 0.000 0.232 31 R N 0.414 120.879 120.500 -0.057 0.000 2.739 31 R HA 0.534 4.874 4.340 0.000 0.000 0.266 31 R C -0.326 175.931 176.300 -0.072 0.000 1.044 31 R CA -0.632 55.443 56.100 -0.042 0.000 0.885 31 R CB 1.610 31.898 30.300 -0.019 0.000 1.260 31 R HN 0.758 nan 8.270 nan 0.000 0.477 32 G N -0.254 108.532 108.800 -0.024 0.000 2.932 32 G HA2 0.495 4.455 3.960 0.000 0.000 0.283 32 G HA3 0.495 4.455 3.960 0.000 0.000 0.283 32 G C -0.011 175.012 174.900 0.206 0.000 1.336 32 G CA -0.726 44.336 45.100 -0.063 0.000 1.056 32 G HN 0.815 nan 8.290 nan 0.000 0.522 33 W N -1.809 119.539 121.300 0.080 0.000 2.850 33 W HA 0.249 4.909 4.660 0.000 0.000 0.260 33 W C 1.541 178.182 176.519 0.203 0.000 1.129 33 W CA -0.224 57.198 57.345 0.128 0.000 1.587 33 W CB -0.105 29.408 29.460 0.088 0.000 1.041 33 W HN 0.323 nan 8.180 nan 0.000 0.614 34 L N 2.459 124.010 121.223 0.546 0.000 2.642 34 L HA -0.086 4.254 4.340 0.000 0.000 0.236 34 L C 1.674 178.666 176.870 0.204 0.000 1.169 34 L CA 1.856 56.695 54.840 -0.002 0.000 0.851 34 L CB -0.876 40.908 42.059 -0.459 0.000 0.968 34 L HN 0.157 nan 8.230 nan 0.000 0.453 35 D N -1.910 118.762 120.400 0.453 0.000 2.615 35 D HA -0.111 4.529 4.640 0.000 0.000 0.259 35 D C 1.169 177.808 176.300 0.565 0.000 0.999 35 D CA 0.421 54.721 54.000 0.501 0.000 0.938 35 D CB 0.397 41.409 40.800 0.352 0.000 1.121 35 D HN 0.217 nan 8.370 nan 0.000 0.487 36 D N 0.096 120.753 120.400 0.428 0.000 2.088 36 D HA -0.169 4.471 4.640 0.000 0.000 0.191 36 D C 1.694 178.212 176.300 0.363 0.000 0.992 36 D CA 0.985 55.187 54.000 0.337 0.000 0.831 36 D CB -0.686 40.295 40.800 0.301 0.000 0.973 36 D HN 0.299 nan 8.370 nan 0.000 0.447 37 H N -1.118 118.135 119.070 0.304 0.000 2.606 37 H HA -0.082 4.474 4.556 0.000 0.000 0.283 37 H C 0.222 175.656 175.328 0.177 0.000 1.084 37 H CA 0.658 56.833 56.048 0.212 0.000 1.191 37 H CB -0.110 29.768 29.762 0.193 0.000 1.289 37 H HN 0.256 nan 8.280 nan 0.000 0.628 38 Y N -2.264 118.133 120.300 0.162 0.000 2.437 38 Y HA 0.059 4.609 4.550 0.000 0.000 0.266 38 Y C 1.395 177.225 175.900 -0.116 0.000 1.077 38 Y CA -0.192 57.922 58.100 0.022 0.000 1.235 38 Y CB 0.627 39.077 38.460 -0.016 0.000 1.303 38 Y HN 0.248 nan 8.280 nan 0.000 0.536 39 H N -0.530 118.616 119.070 0.126 0.000 2.334 39 H HA -0.013 4.543 4.556 0.000 0.000 0.315 39 H C 1.649 176.983 175.328 0.009 0.000 1.056 39 H CA 1.461 57.548 56.048 0.064 0.000 1.418 39 H CB -0.446 29.361 29.762 0.075 0.000 1.464 39 H HN 0.140 nan 8.280 nan 0.000 0.587 40 D N 0.604 121.102 120.400 0.163 0.000 2.239 40 D HA -0.166 4.474 4.640 0.000 0.000 0.202 40 D C 1.705 178.016 176.300 0.018 0.000 0.993 40 D CA 0.893 54.934 54.000 0.068 0.000 0.874 40 D CB -0.311 40.521 40.800 0.054 0.000 0.922 40 D HN 0.242 nan 8.370 nan 0.000 0.464 41 L N -1.084 120.128 121.223 -0.019 0.000 2.463 41 L HA 0.286 4.627 4.340 0.000 0.000 0.219 41 L C 1.310 178.163 176.870 -0.029 0.000 1.088 41 L CA 0.609 55.434 54.840 -0.024 0.000 0.849 41 L CB 0.301 42.258 42.059 -0.170 0.000 1.012 41 L HN 0.062 nan 8.230 nan 0.000 0.468 42 L N -2.000 119.130 121.223 -0.155 0.000 3.229 42 L HA 0.242 4.582 4.340 0.000 0.000 0.286 42 L C 0.897 177.620 176.870 -0.244 0.000 1.239 42 L CA 0.146 54.812 54.840 -0.290 0.000 1.035 42 L CB 0.107 41.972 42.059 -0.323 0.000 1.408 42 L HN -0.009 nan 8.230 nan 0.000 0.593 43 T N -0.315 114.156 114.554 -0.138 0.000 3.000 43 T HA 0.085 4.435 4.350 0.000 0.000 0.248 43 T C 0.769 175.410 174.700 -0.099 0.000 1.034 43 T CA 0.109 62.152 62.100 -0.094 0.000 1.060 43 T CB 0.633 69.505 68.868 0.007 0.000 0.983 43 T HN 0.142 nan 8.240 nan 0.000 0.482 44 V N 2.604 122.466 119.914 -0.086 0.000 2.686 44 V HA 0.564 4.684 4.120 0.000 0.000 0.295 44 V C 0.526 176.547 176.094 -0.121 0.000 1.055 44 V CA -1.629 60.636 62.300 -0.058 0.000 1.050 44 V CB 0.589 32.412 31.823 -0.001 0.000 0.984 44 V HN 0.415 nan 8.190 nan 0.000 0.482 45 S N 2.910 118.571 115.700 -0.065 0.000 2.550 45 S HA -0.019 4.451 4.470 0.000 0.000 0.285 45 S C 0.546 175.137 174.600 -0.015 0.000 1.326 45 S CA 0.422 58.594 58.200 -0.047 0.000 1.037 45 S CB -0.206 63.030 63.200 0.060 0.000 0.838 45 S HN 0.880 nan 8.310 nan 0.000 0.519 46 W N 1.721 123.060 121.300 0.064 0.000 2.317 46 W HA 0.021 4.681 4.660 0.000 0.000 0.318 46 W C -0.859 175.755 176.519 0.157 0.000 1.227 46 W CA 1.646 59.068 57.345 0.128 0.000 1.269 46 W CB -2.295 27.215 29.460 0.084 0.000 1.155 46 W HN 0.591 nan 8.180 nan 0.000 0.484 47 P HA -0.215 nan 4.420 nan 0.000 0.217 47 P C 1.680 179.069 177.300 0.149 0.000 1.151 47 P CA 2.167 65.385 63.100 0.198 0.000 0.849 47 P CB -0.194 31.592 31.700 0.143 0.000 0.787 48 V N -1.307 118.685 119.914 0.130 0.000 2.307 48 V HA -0.224 3.896 4.120 0.000 0.000 0.245 48 V C 2.141 178.287 176.094 0.087 0.000 1.045 48 V CA 1.585 63.935 62.300 0.083 0.000 1.024 48 V CB -1.350 30.507 31.823 0.058 0.000 0.651 48 V HN 0.018 nan 8.190 nan 0.000 0.449 49 F N 0.928 120.858 119.950 -0.033 0.000 2.091 49 F HA -0.232 4.295 4.527 0.000 0.000 0.299 49 F C 2.131 177.932 175.800 0.001 0.000 1.103 49 F CA 1.766 59.729 58.000 -0.062 0.000 1.228 49 F CB -0.326 38.588 39.000 -0.143 0.000 0.984 49 F HN 0.065 nan 8.300 nan 0.000 0.477 50 I N -0.662 119.958 120.570 0.085 0.000 2.264 50 I HA -0.345 3.825 4.170 0.000 0.000 0.248 50 I C 2.234 178.304 176.117 -0.078 0.000 1.111 50 I CA 1.722 63.022 61.300 -0.000 0.000 1.382 50 I CB -0.992 37.080 38.000 0.121 0.000 1.060 50 I HN 0.165 nan 8.210 nan 0.000 0.418 51 T N 1.408 115.940 114.554 -0.036 0.000 2.668 51 T HA -0.111 4.239 4.350 0.000 0.000 0.262 51 T C 1.930 176.585 174.700 -0.075 0.000 1.045 51 T CA 1.226 63.308 62.100 -0.029 0.000 1.152 51 T CB -0.429 68.439 68.868 0.001 0.000 0.864 51 T HN 0.238 nan 8.240 nan 0.000 0.419 52 L N 0.639 121.787 121.223 -0.125 0.000 2.270 52 L HA -0.086 4.254 4.340 0.000 0.000 0.217 52 L C 2.269 179.015 176.870 -0.207 0.000 1.107 52 L CA 1.092 55.836 54.840 -0.160 0.000 0.772 52 L CB -0.510 41.432 42.059 -0.195 0.000 0.902 52 L HN 0.357 nan 8.230 nan 0.000 0.439 53 I N -2.112 118.293 120.570 -0.275 0.000 3.172 53 I HA -0.121 4.049 4.170 0.000 0.000 0.278 53 I C 2.200 178.279 176.117 -0.063 0.000 1.174 53 I CA 0.596 61.764 61.300 -0.220 0.000 1.445 53 I CB 0.150 37.934 38.000 -0.359 0.000 1.175 53 I HN 0.001 nan 8.210 nan 0.000 0.447 54 T N 1.113 115.629 114.554 -0.064 0.000 2.803 54 T HA -0.077 4.273 4.350 0.000 0.000 0.269 54 T C 1.640 176.410 174.700 0.117 0.000 1.052 54 T CA 1.529 63.640 62.100 0.019 0.000 1.136 54 T CB -0.655 68.217 68.868 0.007 0.000 0.864 54 T HN 0.638 nan 8.240 nan 0.000 0.467 55 G N 1.412 110.252 108.800 0.066 0.000 2.404 55 G HA2 -0.081 3.879 3.960 0.000 0.000 0.214 55 G HA3 -0.081 3.879 3.960 0.000 0.000 0.214 55 G C 1.486 176.450 174.900 0.107 0.000 1.189 55 G CA 0.569 45.721 45.100 0.086 0.000 0.789 55 G HN 0.431 nan 8.290 nan 0.000 0.533 56 L N -0.282 120.986 121.223 0.074 0.000 2.079 56 L HA -0.054 4.286 4.340 0.000 0.000 0.210 56 L C 2.392 179.348 176.870 0.144 0.000 1.081 56 L CA 1.636 56.526 54.840 0.082 0.000 0.752 56 L CB -0.957 41.126 42.059 0.041 0.000 0.896 56 L HN 0.333 nan 8.230 nan 0.000 0.433 57 Y N -0.125 120.192 120.300 0.030 0.000 2.070 57 Y HA -0.267 4.283 4.550 0.000 0.000 0.280 57 Y C 2.287 178.240 175.900 0.089 0.000 1.148 57 Y CA 2.434 60.561 58.100 0.045 0.000 1.125 57 Y CB -0.446 38.033 38.460 0.031 0.000 0.975 57 Y HN 0.205 nan 8.280 nan 0.000 0.492 58 L N -0.371 121.000 121.223 0.247 0.000 2.017 58 L HA -0.183 4.157 4.340 0.000 0.000 0.208 58 L C 2.499 179.511 176.870 0.236 0.000 1.073 58 L CA 1.555 56.546 54.840 0.252 0.000 0.745 58 L CB -1.169 41.100 42.059 0.350 0.000 0.894 58 L HN 0.332 nan 8.230 nan 0.000 0.432 59 V N -4.379 115.643 119.914 0.182 0.000 3.078 59 V HA -0.138 3.982 4.120 0.000 0.000 0.265 59 V C 1.956 178.127 176.094 0.127 0.000 1.122 59 V CA 1.908 64.301 62.300 0.155 0.000 1.141 59 V CB -0.893 30.990 31.823 0.100 0.000 0.735 59 V HN 0.399 nan 8.190 nan 0.000 0.498 60 T N 0.264 114.882 114.554 0.107 0.000 3.010 60 T HA 0.029 4.379 4.350 0.000 0.000 0.252 60 T C 1.866 176.677 174.700 0.185 0.000 1.047 60 T CA 1.051 63.220 62.100 0.115 0.000 1.140 60 T CB -0.328 68.610 68.868 0.116 0.000 0.885 60 T HN 0.486 nan 8.240 nan 0.000 0.464 61 N N 1.809 120.548 118.700 0.065 0.000 2.039 61 N HA -0.057 4.683 4.740 0.000 0.000 0.193 61 N C 2.268 177.884 175.510 0.177 0.000 1.044 61 N CA 1.536 54.568 53.050 -0.031 0.000 0.847 61 N CB -0.549 37.681 38.487 -0.430 0.000 1.030 61 N HN 0.362 nan 8.380 nan 0.000 0.422 62 A N 1.722 124.769 122.820 0.377 0.000 1.927 62 A HA -0.161 4.159 4.320 0.000 0.000 0.220 62 A C 2.463 180.365 177.584 0.530 0.000 1.185 62 A CA 1.247 53.701 52.037 0.695 0.000 0.639 62 A CB -0.847 18.542 19.000 0.649 0.000 0.820 62 A HN 0.257 nan 8.150 nan 0.000 0.451 63 L N -2.518 118.861 121.223 0.259 0.000 1.988 63 L HA -0.133 4.207 4.340 0.000 0.000 0.207 63 L C 2.497 179.406 176.870 0.066 0.000 1.071 63 L CA 1.532 56.426 54.840 0.090 0.000 0.744 63 L CB -0.672 41.340 42.059 -0.078 0.000 0.893 63 L HN 0.401 nan 8.230 nan 0.000 0.433 64 F N 0.103 120.076 119.950 0.039 0.000 2.236 64 F HA -0.280 4.247 4.527 0.000 0.000 0.302 64 F C 2.499 178.319 175.800 0.034 0.000 1.073 64 F CA 0.994 58.951 58.000 -0.072 0.000 1.336 64 F CB -0.333 38.617 39.000 -0.083 0.000 1.040 64 F HN 0.080 nan 8.300 nan 0.000 0.507 65 A N 0.164 123.229 122.820 0.408 0.000 1.855 65 A HA -0.113 4.207 4.320 0.000 0.000 0.215 65 A C 2.177 180.030 177.584 0.448 0.000 1.191 65 A CA 1.194 53.500 52.037 0.448 0.000 0.613 65 A CB -0.974 18.109 19.000 0.138 0.000 0.829 65 A HN 0.341 nan 8.150 nan 0.000 0.442 66 L N -0.574 120.919 121.223 0.450 0.000 2.042 66 L HA -0.252 4.088 4.340 0.000 0.000 0.210 66 L C 3.081 180.038 176.870 0.145 0.000 1.076 66 L CA 1.227 56.230 54.840 0.272 0.000 0.749 66 L CB -0.626 41.513 42.059 0.132 0.000 0.893 66 L HN 0.459 nan 8.230 nan 0.000 0.432 67 A N -0.947 121.907 122.820 0.056 0.000 1.972 67 A HA -0.223 4.097 4.320 0.000 0.000 0.219 67 A C 2.007 179.590 177.584 -0.002 0.000 1.169 67 A CA 1.381 53.390 52.037 -0.046 0.000 0.635 67 A CB -0.694 18.192 19.000 -0.189 0.000 0.810 67 A HN 0.399 nan 8.150 nan 0.000 0.446 68 Y N -0.189 120.203 120.300 0.153 0.000 2.153 68 Y HA -0.069 4.481 4.550 0.000 0.000 0.289 68 Y C 2.273 178.215 175.900 0.070 0.000 1.127 68 Y CA 1.184 59.353 58.100 0.116 0.000 1.131 68 Y CB -0.287 38.247 38.460 0.124 0.000 0.995 68 Y HN 0.139 nan 8.280 nan 0.000 0.505 69 L N -0.409 120.976 121.223 0.270 0.000 2.081 69 L HA -0.278 4.062 4.340 0.000 0.000 0.212 69 L C 2.581 179.519 176.870 0.114 0.000 1.080 69 L CA 1.059 55.999 54.840 0.167 0.000 0.754 69 L CB -0.902 41.267 42.059 0.183 0.000 0.893 69 L HN 0.237 nan 8.230 nan 0.000 0.433 70 A N -1.449 121.434 122.820 0.104 0.000 2.178 70 A HA -0.188 4.132 4.320 0.000 0.000 0.218 70 A C 2.161 179.778 177.584 0.055 0.000 1.157 70 A CA 1.371 53.444 52.037 0.060 0.000 0.689 70 A CB -0.863 18.159 19.000 0.037 0.000 0.787 70 A HN 0.569 nan 8.150 nan 0.000 0.465 71 C N -1.412 117.935 119.300 0.077 0.000 2.697 71 C HA 0.505 4.965 4.460 0.000 0.000 0.267 71 C C 1.638 176.659 174.990 0.053 0.000 1.278 71 C CA 0.408 59.466 59.018 0.068 0.000 1.708 71 C CB -1.644 26.155 27.740 0.098 0.000 1.860 71 C HN 1.051 nan 8.230 nan 0.000 0.589 72 G N 1.150 109.980 108.800 0.051 0.000 2.451 72 G HA2 -0.156 3.805 3.960 0.000 0.000 0.208 72 G HA3 -0.156 3.805 3.960 0.000 0.000 0.208 72 G C -0.947 173.969 174.900 0.026 0.000 1.248 72 G CA -0.172 44.948 45.100 0.034 0.000 0.989 72 G HN 0.257 nan 8.290 nan 0.000 0.559 73 D N 0.742 121.148 120.400 0.010 0.000 3.038 73 D HA 0.350 4.990 4.640 0.000 0.000 0.243 73 D C 1.582 177.865 176.300 -0.028 0.000 1.245 73 D CA 0.494 54.489 54.000 -0.008 0.000 0.871 73 D CB 0.982 41.778 40.800 -0.006 0.000 1.089 73 D HN 0.595 nan 8.370 nan 0.000 0.464 74 V N 0.271 120.166 119.914 -0.031 0.000 2.231 74 V HA -0.080 4.040 4.120 0.000 0.000 0.240 74 V C 0.873 176.881 176.094 -0.143 0.000 1.039 74 V CA 0.658 62.923 62.300 -0.057 0.000 0.998 74 V CB -0.125 31.689 31.823 -0.015 0.000 0.639 74 V HN 0.263 nan 8.190 nan 0.000 0.451 75 I N 2.298 122.712 120.570 -0.261 0.000 3.085 75 I HA -0.099 4.071 4.170 0.000 0.000 0.302 75 I C 0.684 176.642 176.117 -0.264 0.000 1.234 75 I CA 0.731 61.760 61.300 -0.452 0.000 1.396 75 I CB -0.466 37.138 38.000 -0.660 0.000 1.385 75 I HN 0.500 nan 8.210 nan 0.000 0.533 76 E N 6.473 126.543 120.200 -0.217 0.000 2.384 76 E HA -0.044 4.306 4.350 0.000 0.000 0.266 76 E C 0.445 176.988 176.600 -0.095 0.000 1.012 76 E CA -0.111 56.220 56.400 -0.115 0.000 0.901 76 E CB 0.395 30.049 29.700 -0.076 0.000 0.967 76 E HN 0.612 nan 8.360 nan 0.000 0.435 77 N N 0.466 119.131 118.700 -0.058 0.000 2.782 77 N HA -0.232 4.508 4.740 0.000 0.000 0.251 77 N C -1.020 174.470 175.510 -0.033 0.000 1.101 77 N CA 0.982 54.011 53.050 -0.035 0.000 0.764 77 N CB -1.114 37.361 38.487 -0.019 0.000 1.122 77 N HN 0.488 nan 8.380 nan 0.000 0.561 78 A N -0.431 122.357 122.820 -0.053 0.000 2.869 78 A HA 0.804 5.124 4.320 0.000 0.000 0.244 78 A C 0.323 177.897 177.584 -0.017 0.000 1.374 78 A CA -0.277 51.738 52.037 -0.037 0.000 0.913 78 A CB 1.028 19.979 19.000 -0.082 0.000 1.589 78 A HN 0.168 nan 8.150 nan 0.000 0.485 79 R N -0.433 120.065 120.500 -0.004 0.000 2.711 79 R HA 0.465 4.805 4.340 0.000 0.000 0.284 79 R C -2.772 173.533 176.300 0.008 0.000 0.968 79 R CA -1.804 54.300 56.100 0.008 0.000 0.924 79 R CB 1.316 31.630 30.300 0.023 0.000 1.162 79 R HN 0.393 nan 8.270 nan 0.000 0.465 80 P HA -0.002 nan 4.420 nan 0.000 0.262 80 P C 0.412 177.729 177.300 0.029 0.000 1.199 80 P CA 0.776 63.885 63.100 0.014 0.000 0.763 80 P CB 0.535 32.242 31.700 0.012 0.000 0.790 81 G N 2.728 111.550 108.800 0.037 0.000 2.219 81 G HA2 -0.328 3.632 3.960 0.000 0.000 0.271 81 G HA3 -0.328 3.632 3.960 0.000 0.000 0.271 81 G C 0.572 175.523 174.900 0.085 0.000 0.991 81 G CA 0.578 45.714 45.100 0.060 0.000 0.685 81 G HN 0.728 nan 8.290 nan 0.000 0.531 82 S N -0.568 115.176 115.700 0.073 0.000 2.455 82 S HA 0.432 4.902 4.470 0.000 0.000 0.278 82 S C 1.105 175.780 174.600 0.125 0.000 1.216 82 S CA 0.122 58.375 58.200 0.088 0.000 1.055 82 S CB 0.162 63.394 63.200 0.054 0.000 0.939 82 S HN 0.632 nan 8.310 nan 0.000 0.494 83 F N 4.616 124.572 119.950 0.010 0.000 2.259 83 F HA 0.041 4.568 4.527 0.000 0.000 0.298 83 F C 1.995 177.787 175.800 -0.014 0.000 1.088 83 F CA 1.308 59.321 58.000 0.021 0.000 1.358 83 F CB -0.469 38.528 39.000 -0.004 0.000 1.040 83 F HN 0.589 nan 8.300 nan 0.000 0.505 84 T N -0.124 114.380 114.554 -0.084 0.000 3.439 84 T HA 0.006 4.356 4.350 0.000 0.000 0.251 84 T C 0.348 174.935 174.700 -0.188 0.000 1.108 84 T CA 0.936 62.869 62.100 -0.279 0.000 0.982 84 T CB -0.308 68.482 68.868 -0.130 0.000 1.024 84 T HN 0.270 nan 8.240 nan 0.000 0.573 85 D N 0.062 120.405 120.400 -0.095 0.000 2.331 85 D HA 0.334 4.974 4.640 0.000 0.000 0.300 85 D C 2.014 178.343 176.300 0.048 0.000 1.090 85 D CA 0.156 54.186 54.000 0.049 0.000 0.905 85 D CB -0.089 40.740 40.800 0.048 0.000 1.600 85 D HN 0.264 nan 8.370 nan 0.000 0.511 86 A N 0.111 122.917 122.820 -0.024 0.000 1.975 86 A HA 0.018 4.338 4.320 0.000 0.000 0.215 86 A C 1.875 179.481 177.584 0.038 0.000 1.170 86 A CA 0.550 52.608 52.037 0.034 0.000 0.656 86 A CB -0.803 18.262 19.000 0.107 0.000 0.821 86 A HN 0.266 nan 8.150 nan 0.000 0.449 87 F N 0.049 119.746 119.950 -0.422 0.000 2.095 87 F HA -0.185 4.342 4.527 0.000 0.000 0.298 87 F C 1.876 177.576 175.800 -0.166 0.000 1.104 87 F CA 1.818 59.510 58.000 -0.513 0.000 1.232 87 F CB -0.393 38.002 39.000 -1.008 0.000 0.987 87 F HN 0.251 nan 8.300 nan 0.000 0.475 88 F N -1.314 118.668 119.950 0.052 0.000 2.293 88 F HA -0.168 4.359 4.527 0.000 0.000 0.300 88 F C 2.190 177.968 175.800 -0.036 0.000 1.086 88 F CA 0.439 58.442 58.000 0.006 0.000 1.375 88 F CB -0.487 38.588 39.000 0.124 0.000 1.045 88 F HN 0.123 nan 8.300 nan 0.000 0.516 89 F N 0.372 120.333 119.950 0.018 0.000 2.206 89 F HA -0.179 4.348 4.527 0.000 0.000 0.298 89 F C 2.556 178.281 175.800 -0.126 0.000 1.090 89 F CA 1.448 59.394 58.000 -0.090 0.000 1.323 89 F CB -0.730 38.126 39.000 -0.240 0.000 1.028 89 F HN -0.120 nan 8.300 nan 0.000 0.492 90 S N -0.233 115.377 115.700 -0.150 0.000 2.345 90 S HA -0.143 4.327 4.470 0.000 0.000 0.220 90 S C 2.131 176.515 174.600 -0.359 0.000 1.031 90 S CA 1.630 59.700 58.200 -0.216 0.000 0.996 90 S CB -0.889 62.277 63.200 -0.056 0.000 0.882 90 S HN 0.174 nan 8.310 nan 0.000 0.445 91 V N 1.661 121.341 119.914 -0.391 0.000 2.546 91 V HA -0.185 3.935 4.120 0.000 0.000 0.254 91 V C 2.528 178.496 176.094 -0.211 0.000 1.076 91 V CA 2.097 64.194 62.300 -0.338 0.000 1.087 91 V CB -0.766 30.887 31.823 -0.283 0.000 0.674 91 V HN 0.576 nan 8.190 nan 0.000 0.470 92 Q N -1.531 118.135 119.800 -0.223 0.000 2.302 92 Q HA -0.058 4.283 4.340 0.000 0.000 0.202 92 Q C 2.293 178.083 176.000 -0.349 0.000 0.936 92 Q CA 1.318 56.989 55.803 -0.221 0.000 0.886 92 Q CB 0.131 28.804 28.738 -0.108 0.000 0.986 92 Q HN 0.574 nan 8.270 nan 0.000 0.487 93 T N 0.758 115.009 114.554 -0.505 0.000 2.852 93 T HA -0.028 4.322 4.350 0.000 0.000 0.256 93 T C 1.710 176.205 174.700 -0.342 0.000 1.038 93 T CA 0.626 62.422 62.100 -0.507 0.000 1.141 93 T CB -0.009 68.438 68.868 -0.702 0.000 0.869 93 T HN 0.209 nan 8.240 nan 0.000 0.439 94 M N 1.358 120.755 119.600 -0.338 0.000 2.059 94 M HA -0.025 4.455 4.480 0.000 0.000 0.259 94 M C 2.131 178.328 176.300 -0.172 0.000 1.072 94 M CA 1.828 56.963 55.300 -0.276 0.000 1.117 94 M CB -0.274 32.136 32.600 -0.316 0.000 1.320 94 M HN 0.217 nan 8.290 nan 0.000 0.408 95 A N 0.359 123.096 122.820 -0.138 0.000 2.264 95 A HA -0.024 4.296 4.320 0.000 0.000 0.207 95 A C 1.036 178.557 177.584 -0.105 0.000 1.196 95 A CA 1.348 53.347 52.037 -0.063 0.000 0.778 95 A CB -1.636 17.357 19.000 -0.013 0.000 0.779 95 A HN 0.886 nan 8.150 nan 0.000 0.483 96 T N -3.532 110.935 114.554 -0.146 0.000 3.996 96 T HA -0.244 4.106 4.350 0.000 0.000 0.348 96 T C 0.761 175.359 174.700 -0.171 0.000 0.757 96 T CA 1.433 63.443 62.100 -0.149 0.000 1.898 96 T CB -2.830 65.974 68.868 -0.108 0.000 1.861 96 T HN 0.529 nan 8.240 nan 0.000 0.821 97 I N 0.942 121.380 120.570 -0.220 0.000 2.206 97 I HA 0.232 4.402 4.170 0.000 0.000 0.239 97 I C 2.262 178.180 176.117 -0.332 0.000 1.078 97 I CA 0.716 61.830 61.300 -0.310 0.000 1.367 97 I CB -1.062 36.691 38.000 -0.411 0.000 1.078 97 I HN 0.841 nan 8.210 nan 0.000 0.413 98 G N 0.994 109.620 108.800 -0.290 0.000 2.354 98 G HA2 -0.284 3.676 3.960 0.000 0.000 0.278 98 G HA3 -0.284 3.676 3.960 0.000 0.000 0.278 98 G C 0.171 174.992 174.900 -0.131 0.000 0.953 98 G CA 0.215 45.204 45.100 -0.184 0.000 1.346 98 G HN 0.395 nan 8.290 nan 0.000 0.467 99 Y N -0.048 120.227 120.300 -0.042 0.000 2.333 99 Y HA 0.103 4.653 4.550 0.000 0.000 0.290 99 Y C 2.742 178.638 175.900 -0.007 0.000 1.144 99 Y CA 1.720 59.806 58.100 -0.023 0.000 1.228 99 Y CB 0.150 38.597 38.460 -0.021 0.000 0.985 99 Y HN 1.228 nan 8.280 nan 0.000 0.542 100 G N -0.703 108.189 108.800 0.153 0.000 2.345 100 G HA2 -0.414 3.546 3.960 0.000 0.000 0.218 100 G HA3 -0.414 3.546 3.960 0.000 0.000 0.218 100 G C 1.154 176.117 174.900 0.105 0.000 1.058 100 G CA 0.487 45.650 45.100 0.105 0.000 0.632 100 G HN 0.254 nan 8.290 nan 0.000 0.508 101 K N 0.790 121.255 120.400 0.108 0.000 2.442 101 K HA 0.210 4.530 4.320 0.000 0.000 0.199 101 K C 1.751 178.391 176.600 0.067 0.000 1.044 101 K CA 1.337 57.662 56.287 0.064 0.000 0.941 101 K CB -0.338 32.179 32.500 0.029 0.000 0.759 101 K HN 0.514 nan 8.250 nan 0.000 0.472 102 L N 0.391 121.689 121.223 0.125 0.000 3.122 102 L HA 0.303 4.643 4.340 0.000 0.000 0.274 102 L C 0.220 177.188 176.870 0.164 0.000 1.222 102 L CA -0.671 54.246 54.840 0.128 0.000 1.028 102 L CB 0.140 42.342 42.059 0.239 0.000 1.386 102 L HN 0.127 nan 8.230 nan 0.000 0.578 103 I N 1.689 122.357 120.570 0.163 0.000 3.207 103 I HA -0.123 4.047 4.170 0.000 0.000 0.318 103 I C -1.748 174.399 176.117 0.049 0.000 1.200 103 I CA -0.678 60.730 61.300 0.179 0.000 1.451 103 I CB 0.878 38.929 38.000 0.085 0.000 1.299 103 I HN -0.054 nan 8.210 nan 0.000 0.564 104 P HA 0.181 nan 4.420 nan 0.000 0.274 104 P C -1.009 176.258 177.300 -0.054 0.000 1.264 104 P CA -0.017 63.070 63.100 -0.021 0.000 0.795 104 P CB 0.382 32.202 31.700 0.200 0.000 1.064 105 I N -0.265 120.274 120.570 -0.051 0.000 2.571 105 I HA 0.429 4.599 4.170 0.000 0.000 0.286 105 I C 0.714 176.835 176.117 0.007 0.000 1.134 105 I CA 0.218 61.501 61.300 -0.029 0.000 1.052 105 I CB 0.529 38.492 38.000 -0.062 0.000 1.237 105 I HN 0.725 nan 8.210 nan 0.000 0.435 106 G N 8.912 117.723 108.800 0.017 0.000 2.475 106 G HA2 -0.140 3.820 3.960 0.000 0.000 0.223 106 G HA3 -0.140 3.820 3.960 0.000 0.000 0.223 106 G C -2.660 172.263 174.900 0.039 0.000 1.201 106 G CA 0.131 45.246 45.100 0.026 0.000 0.962 106 G HN 0.364 nan 8.290 nan 0.000 0.586 107 P HA 0.351 nan 4.420 nan 0.000 0.223 107 P C 2.260 179.600 177.300 0.066 0.000 1.097 107 P CA 0.428 63.557 63.100 0.049 0.000 0.977 107 P CB 0.228 31.950 31.700 0.037 0.000 0.935 108 L N -0.417 120.847 121.223 0.068 0.000 2.083 108 L HA -0.133 4.207 4.340 0.000 0.000 0.209 108 L C 2.382 179.332 176.870 0.133 0.000 1.083 108 L CA 1.710 56.599 54.840 0.082 0.000 0.752 108 L CB -1.075 41.028 42.059 0.072 0.000 0.899 108 L HN -0.050 nan 8.230 nan 0.000 0.433 109 A N 0.419 123.336 122.820 0.163 0.000 1.821 109 A HA -0.203 4.117 4.320 0.000 0.000 0.215 109 A C 2.039 179.783 177.584 0.267 0.000 1.214 109 A CA 1.728 53.933 52.037 0.280 0.000 0.608 109 A CB -0.924 18.178 19.000 0.169 0.000 0.862 109 A HN 0.413 nan 8.150 nan 0.000 0.448 110 N N -0.817 117.987 118.700 0.174 0.000 2.089 110 N HA -0.231 4.509 4.740 0.000 0.000 0.198 110 N C 1.918 177.500 175.510 0.121 0.000 1.017 110 N CA 2.249 55.382 53.050 0.139 0.000 0.880 110 N CB -0.485 38.054 38.487 0.087 0.000 1.042 110 N HN 0.585 nan 8.380 nan 0.000 0.446 111 T N 1.610 116.226 114.554 0.104 0.000 2.746 111 T HA -0.042 4.308 4.350 0.000 0.000 0.267 111 T C 2.083 176.841 174.700 0.095 0.000 1.039 111 T CA 0.657 62.806 62.100 0.082 0.000 1.142 111 T CB -0.116 68.792 68.868 0.066 0.000 0.866 111 T HN 0.140 nan 8.240 nan 0.000 0.444 112 L N 0.659 121.961 121.223 0.130 0.000 2.131 112 L HA -0.081 4.259 4.340 0.000 0.000 0.210 112 L C 2.583 179.517 176.870 0.107 0.000 1.092 112 L CA 0.850 55.767 54.840 0.128 0.000 0.759 112 L CB -0.417 41.690 42.059 0.080 0.000 0.903 112 L HN 0.224 nan 8.230 nan 0.000 0.435 113 V N -0.137 119.874 119.914 0.162 0.000 2.216 113 V HA -0.338 3.782 4.120 0.000 0.000 0.243 113 V C 2.689 178.773 176.094 -0.017 0.000 1.044 113 V CA 2.469 64.818 62.300 0.081 0.000 0.995 113 V CB -1.224 30.667 31.823 0.113 0.000 0.633 113 V HN 0.684 nan 8.190 nan 0.000 0.446 114 T N -0.707 113.855 114.554 0.013 0.000 2.792 114 T HA -0.288 4.062 4.350 0.000 0.000 0.268 114 T C 1.750 176.441 174.700 -0.016 0.000 1.059 114 T CA 2.266 64.363 62.100 -0.004 0.000 1.136 114 T CB -0.501 68.376 68.868 0.015 0.000 0.846 114 T HN 0.297 nan 8.240 nan 0.000 0.489 115 L N 0.780 122.000 121.223 -0.004 0.000 2.102 115 L HA 0.298 4.638 4.340 0.000 0.000 0.202 115 L C 2.606 179.434 176.870 -0.069 0.000 1.076 115 L CA 1.846 56.696 54.840 0.018 0.000 0.761 115 L CB -0.861 41.260 42.059 0.103 0.000 0.921 115 L HN 0.334 nan 8.230 nan 0.000 0.444 116 E N -0.218 119.810 120.200 -0.287 0.000 2.031 116 E HA -0.249 4.101 4.350 0.000 0.000 0.193 116 E C 2.062 178.430 176.600 -0.387 0.000 0.994 116 E CA 1.315 57.268 56.400 -0.745 0.000 0.800 116 E CB -0.181 28.874 29.700 -1.075 0.000 0.752 116 E HN 0.594 nan 8.360 nan 0.000 0.447 117 A N 1.315 123.979 122.820 -0.259 0.000 1.883 117 A HA -0.212 4.108 4.320 0.000 0.000 0.217 117 A C 2.197 179.715 177.584 -0.111 0.000 1.186 117 A CA 1.584 53.516 52.037 -0.175 0.000 0.624 117 A CB -0.864 18.055 19.000 -0.135 0.000 0.822 117 A HN 0.400 nan 8.150 nan 0.000 0.444 118 L N -0.275 120.901 121.223 -0.079 0.000 2.081 118 L HA -0.215 4.125 4.340 0.000 0.000 0.212 118 L C 2.489 179.343 176.870 -0.027 0.000 1.080 118 L CA 2.226 57.043 54.840 -0.038 0.000 0.754 118 L CB -0.839 41.211 42.059 -0.015 0.000 0.893 118 L HN 0.480 nan 8.230 nan 0.000 0.433 119 C N -0.159 119.121 119.300 -0.033 0.000 2.432 119 C HA -0.093 4.367 4.460 0.000 0.000 0.277 119 C C 2.734 177.721 174.990 -0.006 0.000 1.249 119 C CA 0.927 59.949 59.018 0.006 0.000 1.725 119 C CB -1.876 25.890 27.740 0.044 0.000 2.028 119 C HN 0.771 nan 8.230 nan 0.000 0.477 120 G N -0.453 108.314 108.800 -0.055 0.000 2.509 120 G HA2 -0.182 3.778 3.960 0.000 0.000 0.218 120 G HA3 -0.182 3.778 3.960 0.000 0.000 0.218 120 G C 1.518 176.413 174.900 -0.008 0.000 1.124 120 G CA 0.588 45.670 45.100 -0.030 0.000 0.776 120 G HN 0.443 nan 8.290 nan 0.000 0.547 121 M N 0.411 119.999 119.600 -0.020 0.000 2.073 121 M HA 0.090 4.570 4.480 0.000 0.000 0.259 121 M C 2.529 178.831 176.300 0.003 0.000 1.079 121 M CA 1.304 56.597 55.300 -0.013 0.000 1.131 121 M CB -0.805 31.783 32.600 -0.019 0.000 1.316 121 M HN 0.216 nan 8.290 nan 0.000 0.415 122 L N -0.136 121.091 121.223 0.007 0.000 2.079 122 L HA -0.141 4.199 4.340 0.000 0.000 0.210 122 L C 2.592 179.479 176.870 0.029 0.000 1.081 122 L CA 1.295 56.143 54.840 0.014 0.000 0.752 122 L CB -1.734 40.334 42.059 0.015 0.000 0.896 122 L HN 0.483 nan 8.230 nan 0.000 0.433 123 G N 0.569 109.392 108.800 0.038 0.000 2.475 123 G HA2 -0.308 3.652 3.960 0.000 0.000 0.220 123 G HA3 -0.308 3.652 3.960 0.000 0.000 0.220 123 G C 1.592 176.525 174.900 0.056 0.000 1.125 123 G CA 1.084 46.220 45.100 0.060 0.000 0.755 123 G HN 0.278 nan 8.290 nan 0.000 0.565 124 L N 0.963 122.209 121.223 0.038 0.000 2.068 124 L HA 0.376 4.716 4.340 0.000 0.000 0.204 124 L C 2.989 179.875 176.870 0.026 0.000 1.076 124 L CA 1.946 56.804 54.840 0.029 0.000 0.753 124 L CB -0.905 41.162 42.059 0.014 0.000 0.910 124 L HN 0.201 nan 8.230 nan 0.000 0.439 125 A N -0.416 122.416 122.820 0.020 0.000 1.834 125 A HA -0.176 4.144 4.320 0.000 0.000 0.216 125 A C 2.228 179.832 177.584 0.033 0.000 1.203 125 A CA 2.544 54.591 52.037 0.016 0.000 0.621 125 A CB -1.387 17.618 19.000 0.007 0.000 0.841 125 A HN 0.282 nan 8.150 nan 0.000 0.446 126 V N 0.054 119.994 119.914 0.043 0.000 2.222 126 V HA -0.372 3.748 4.120 0.000 0.000 0.252 126 V C 3.060 179.207 176.094 0.089 0.000 1.060 126 V CA 2.544 64.887 62.300 0.071 0.000 1.027 126 V CB -1.460 30.418 31.823 0.091 0.000 0.644 126 V HN 0.696 nan 8.190 nan 0.000 0.448 127 A N -0.642 122.227 122.820 0.080 0.000 2.093 127 A HA -0.188 4.132 4.320 0.000 0.000 0.222 127 A C 2.279 179.918 177.584 0.092 0.000 1.162 127 A CA 2.531 54.621 52.037 0.089 0.000 0.655 127 A CB -0.625 18.410 19.000 0.058 0.000 0.805 127 A HN 0.691 nan 8.150 nan 0.000 0.461 128 A N -1.270 121.587 122.820 0.062 0.000 1.871 128 A HA 0.132 4.452 4.320 0.000 0.000 0.211 128 A C 2.387 180.012 177.584 0.068 0.000 1.207 128 A CA 1.455 53.518 52.037 0.044 0.000 0.620 128 A CB -0.852 18.160 19.000 0.021 0.000 0.860 128 A HN 0.419 nan 8.150 nan 0.000 0.450 129 S N 0.561 116.303 115.700 0.071 0.000 2.377 129 S HA -0.225 4.245 4.470 0.000 0.000 0.224 129 S C 1.886 176.561 174.600 0.126 0.000 1.042 129 S CA 1.812 60.072 58.200 0.101 0.000 1.086 129 S CB -0.793 62.464 63.200 0.094 0.000 0.995 129 S HN 0.477 nan 8.310 nan 0.000 0.428 130 L N 1.109 122.379 121.223 0.078 0.000 1.976 130 L HA -0.217 4.123 4.340 0.000 0.000 0.223 130 L C 2.378 179.218 176.870 -0.050 0.000 1.081 130 L CA 1.654 56.490 54.840 -0.006 0.000 0.784 130 L CB -0.839 41.278 42.059 0.096 0.000 0.896 130 L HN 0.293 nan 8.230 nan 0.000 0.438 131 I N -1.510 119.064 120.570 0.006 0.000 2.290 131 I HA -0.399 3.771 4.170 0.000 0.000 0.253 131 I C 2.493 178.498 176.117 -0.187 0.000 1.112 131 I CA 1.758 62.997 61.300 -0.102 0.000 1.377 131 I CB -0.188 37.758 38.000 -0.090 0.000 1.060 131 I HN 0.288 nan 8.210 nan 0.000 0.428 132 Y N 0.661 120.885 120.300 -0.127 0.000 2.201 132 Y HA -0.093 4.457 4.550 0.000 0.000 0.292 132 Y C 2.474 178.412 175.900 0.064 0.000 1.119 132 Y CA 1.241 59.321 58.100 -0.034 0.000 1.127 132 Y CB -0.393 38.062 38.460 -0.009 0.000 1.019 132 Y HN 0.108 nan 8.280 nan 0.000 0.514 133 A N 1.071 123.999 122.820 0.179 0.000 1.869 133 A HA -0.318 4.002 4.320 0.000 0.000 0.218 133 A C 2.263 179.837 177.584 -0.017 0.000 1.203 133 A CA 2.499 54.623 52.037 0.145 0.000 0.638 133 A CB -0.938 18.194 19.000 0.218 0.000 0.831 133 A HN 0.549 nan 8.150 nan 0.000 0.450 134 R N -1.925 118.508 120.500 -0.112 0.000 2.132 134 R HA -0.196 4.144 4.340 0.000 0.000 0.233 134 R C 1.852 178.174 176.300 0.037 0.000 1.125 134 R CA 1.826 57.819 56.100 -0.178 0.000 0.914 134 R CB -0.813 29.208 30.300 -0.465 0.000 0.845 134 R HN 0.475 nan 8.270 nan 0.000 0.431 135 F N 0.938 120.831 119.950 -0.096 0.000 2.304 135 F HA -0.201 4.326 4.527 0.000 0.000 0.301 135 F C 2.075 177.719 175.800 -0.259 0.000 1.052 135 F CA 1.761 59.695 58.000 -0.111 0.000 1.389 135 F CB -0.551 38.317 39.000 -0.221 0.000 1.081 135 F HN 0.218 nan 8.300 nan 0.000 0.538 136 T N -3.855 110.614 114.554 -0.141 0.000 3.132 136 T HA 0.252 4.602 4.350 0.000 0.000 0.274 136 T C 0.717 175.341 174.700 -0.127 0.000 1.011 136 T CA -0.430 61.575 62.100 -0.159 0.000 0.899 136 T CB -0.148 68.629 68.868 -0.153 0.000 1.089 136 T HN 0.042 nan 8.240 nan 0.000 0.543 137 R N 2.544 122.952 120.500 -0.154 0.000 2.937 137 R HA 0.354 4.694 4.340 0.000 0.000 0.264 137 R C -2.741 173.382 176.300 -0.295 0.000 1.334 137 R CA -1.517 54.485 56.100 -0.164 0.000 1.516 137 R CB 0.225 30.446 30.300 -0.132 0.000 1.187 137 R HN 0.325 nan 8.270 nan 0.000 0.609 138 P HA 0.041 nan 4.420 nan 0.000 0.274 138 P C -0.102 176.883 177.300 -0.525 0.000 1.231 138 P CA -0.200 62.402 63.100 -0.831 0.000 0.790 138 P CB 1.047 31.930 31.700 -1.361 0.000 0.951 139 T N 0.636 114.904 114.554 -0.476 0.000 2.928 139 T HA 0.645 4.995 4.350 0.000 0.000 0.284 139 T C -0.617 174.001 174.700 -0.137 0.000 1.008 139 T CA -0.538 61.423 62.100 -0.232 0.000 1.057 139 T CB 0.209 68.995 68.868 -0.137 0.000 1.018 139 T HN 0.380 nan 8.240 nan 0.000 0.493 140 A N 2.087 124.895 122.820 -0.019 0.000 2.292 140 A HA 0.640 4.960 4.320 0.000 0.000 0.319 140 A C 0.876 178.514 177.584 0.089 0.000 1.206 140 A CA -0.460 51.658 52.037 0.135 0.000 0.835 140 A CB 0.657 19.785 19.000 0.214 0.000 1.164 140 A HN 1.007 nan 8.150 nan 0.000 0.505 141 G N 1.848 110.724 108.800 0.127 0.000 3.581 141 G HA2 0.436 4.396 3.960 0.000 0.000 0.255 141 G HA3 0.436 4.396 3.960 0.000 0.000 0.255 141 G C -0.172 174.708 174.900 -0.033 0.000 1.121 141 G CA -0.006 45.122 45.100 0.047 0.000 1.739 141 G HN 0.566 nan 8.290 nan 0.000 0.646 142 V N 1.269 121.116 119.914 -0.110 0.000 2.465 142 V HA 0.341 4.461 4.120 0.000 0.000 0.279 142 V C -0.046 175.824 176.094 -0.373 0.000 1.045 142 V CA -0.805 61.291 62.300 -0.339 0.000 0.938 142 V CB 1.590 32.981 31.823 -0.719 0.000 0.986 142 V HN 0.354 nan 8.190 nan 0.000 0.467 143 L N 6.201 127.173 121.223 -0.417 0.000 2.282 143 L HA 0.625 4.965 4.340 0.000 0.000 0.288 143 L C -0.833 175.836 176.870 -0.336 0.000 1.033 143 L CA 0.263 54.922 54.840 -0.301 0.000 0.807 143 L CB 0.897 42.725 42.059 -0.385 0.000 1.209 143 L HN 0.433 nan 8.230 nan 0.000 0.423 144 F N 2.545 122.468 119.950 -0.046 0.000 2.422 144 F HA 0.486 5.013 4.527 0.000 0.000 0.333 144 F C 0.855 176.711 175.800 0.094 0.000 1.095 144 F CA -0.424 57.532 58.000 -0.073 0.000 1.038 144 F CB 1.610 40.301 39.000 -0.515 0.000 1.156 144 F HN 0.609 nan 8.300 nan 0.000 0.483 145 S N 0.378 116.238 115.700 0.267 0.000 2.568 145 S HA 0.044 4.514 4.470 0.000 0.000 0.282 145 S C 1.127 175.972 174.600 0.408 0.000 1.338 145 S CA -0.184 58.053 58.200 0.061 0.000 1.045 145 S CB 1.079 64.068 63.200 -0.351 0.000 0.873 145 S HN 0.782 nan 8.310 nan 0.000 0.516 146 S N 1.862 117.951 115.700 0.649 0.000 2.447 146 S HA 0.052 4.522 4.470 0.000 0.000 0.233 146 S C 0.647 175.535 174.600 0.479 0.000 1.006 146 S CA 0.282 58.774 58.200 0.486 0.000 0.957 146 S CB -0.281 63.091 63.200 0.287 0.000 0.773 146 S HN 0.714 nan 8.310 nan 0.000 0.507 147 R N -0.548 120.166 120.500 0.358 0.000 2.950 147 R HA 0.744 5.084 4.340 0.000 0.000 0.253 147 R C -0.479 175.755 176.300 -0.111 0.000 1.168 147 R CA -0.646 55.534 56.100 0.133 0.000 1.014 147 R CB 0.981 31.302 30.300 0.035 0.000 1.228 147 R HN 0.227 nan 8.270 nan 0.000 0.487 148 M N 0.329 119.712 119.600 -0.363 0.000 2.796 148 M HA 0.686 5.166 4.480 0.000 0.000 0.303 148 M C -0.914 175.115 176.300 -0.451 0.000 1.240 148 M CA -1.239 53.789 55.300 -0.454 0.000 0.831 148 M CB 2.373 34.522 32.600 -0.752 0.000 1.750 148 M HN 0.405 nan 8.290 nan 0.000 0.484 149 V N -0.738 118.884 119.914 -0.487 0.000 3.012 149 V HA 0.658 4.778 4.120 0.000 0.000 0.307 149 V C -1.473 174.314 176.094 -0.510 0.000 1.166 149 V CA -0.711 61.252 62.300 -0.562 0.000 0.974 149 V CB 2.292 33.677 31.823 -0.730 0.000 1.040 149 V HN 0.827 nan 8.190 nan 0.000 0.428 150 I N 4.293 124.529 120.570 -0.557 0.000 2.437 150 I HA 0.687 4.857 4.170 0.000 0.000 0.279 150 I C 0.142 176.076 176.117 -0.306 0.000 1.028 150 I CA -0.021 60.991 61.300 -0.480 0.000 1.142 150 I CB 1.532 39.062 38.000 -0.784 0.000 1.266 150 I HN 1.053 nan 8.210 nan 0.000 0.461 151 S N 3.590 119.159 115.700 -0.218 0.000 2.720 151 S HA 0.533 5.003 4.470 0.000 0.000 0.287 151 S C -1.123 173.485 174.600 0.013 0.000 1.168 151 S CA -1.028 57.080 58.200 -0.153 0.000 0.832 151 S CB 2.331 65.284 63.200 -0.411 0.000 1.166 151 S HN 0.333 nan 8.310 nan 0.000 0.493 152 D N 0.864 121.326 120.400 0.104 0.000 2.304 152 D HA 0.580 5.220 4.640 0.000 0.000 0.250 152 D C -1.115 175.332 176.300 0.246 0.000 1.107 152 D CA 0.375 54.461 54.000 0.143 0.000 0.885 152 D CB 0.873 41.739 40.800 0.110 0.000 1.192 152 D HN 0.441 nan 8.370 nan 0.000 0.436 153 F N 1.672 121.649 119.950 0.046 0.000 2.605 153 F HA 0.121 4.648 4.527 0.000 0.000 0.320 153 F C -0.359 175.463 175.800 0.037 0.000 1.159 153 F CA -0.846 57.183 58.000 0.049 0.000 0.999 153 F CB 1.085 40.116 39.000 0.051 0.000 1.258 153 F HN 0.168 nan 8.300 nan 0.000 0.464 154 E N 3.648 123.412 120.200 -0.726 0.000 2.360 154 E HA -0.215 4.135 4.350 0.000 0.000 0.238 154 E C 0.938 177.402 176.600 -0.227 0.000 1.186 154 E CA 1.322 57.387 56.400 -0.559 0.000 0.719 154 E CB -1.688 27.571 29.700 -0.734 0.000 1.236 154 E HN 1.554 nan 8.360 nan 0.000 0.386 155 G N -0.069 108.656 108.800 -0.124 0.000 2.221 155 G HA2 -0.343 3.617 3.960 0.000 0.000 0.265 155 G HA3 -0.343 3.617 3.960 0.000 0.000 0.265 155 G C 0.039 174.932 174.900 -0.012 0.000 1.041 155 G CA 1.077 46.147 45.100 -0.050 0.000 0.807 155 G HN 0.308 nan 8.290 nan 0.000 0.502 156 K N -0.740 119.667 120.400 0.013 0.000 2.546 156 K HA 0.390 4.710 4.320 0.000 0.000 0.264 156 K C -3.141 173.503 176.600 0.074 0.000 0.937 156 K CA -2.157 54.160 56.287 0.050 0.000 0.833 156 K CB 2.841 35.370 32.500 0.048 0.000 1.378 156 K HN -0.109 nan 8.250 nan 0.000 0.432 157 P HA 0.099 nan 4.420 nan 0.000 0.271 157 P C -1.152 176.174 177.300 0.044 0.000 1.220 157 P CA 0.050 63.184 63.100 0.058 0.000 0.768 157 P CB 0.670 32.412 31.700 0.069 0.000 0.848 158 T N 3.995 118.563 114.554 0.023 0.000 2.879 158 T HA 0.342 4.692 4.350 0.000 0.000 0.290 158 T C -0.608 174.056 174.700 -0.059 0.000 0.993 158 T CA -0.488 61.624 62.100 0.020 0.000 0.975 158 T CB 0.689 69.628 68.868 0.118 0.000 0.981 158 T HN 0.115 nan 8.240 nan 0.000 0.439 159 L N 4.945 126.144 121.223 -0.041 0.000 2.360 159 L HA 0.608 4.948 4.340 0.000 0.000 0.276 159 L C -0.631 176.189 176.870 -0.083 0.000 1.121 159 L CA 0.531 55.294 54.840 -0.128 0.000 0.845 159 L CB -0.175 41.850 42.059 -0.057 0.000 1.143 159 L HN 0.670 nan 8.230 nan 0.000 0.452 160 M N 6.471 125.989 119.600 -0.137 0.000 2.658 160 M HA 0.702 5.182 4.480 0.000 0.000 0.295 160 M C -0.751 175.560 176.300 0.019 0.000 1.248 160 M CA -0.705 54.578 55.300 -0.027 0.000 0.843 160 M CB 2.423 35.064 32.600 0.069 0.000 1.749 160 M HN 0.705 nan 8.290 nan 0.000 0.464 161 M N 0.395 119.999 119.600 0.007 0.000 2.895 161 M HA 0.754 5.234 4.480 0.000 0.000 0.271 161 M C -1.772 174.330 176.300 -0.330 0.000 1.174 161 M CA -0.787 54.454 55.300 -0.099 0.000 0.816 161 M CB 2.246 34.765 32.600 -0.135 0.000 1.647 161 M HN 0.695 nan 8.290 nan 0.000 0.506 162 R N 0.597 120.808 120.500 -0.481 0.000 2.764 162 R HA 0.948 5.288 4.340 0.000 0.000 0.270 162 R C -2.033 174.251 176.300 -0.026 0.000 1.014 162 R CA -1.117 54.765 56.100 -0.362 0.000 0.904 162 R CB 1.581 31.521 30.300 -0.601 0.000 1.236 162 R HN 0.848 nan 8.270 nan 0.000 0.466 163 L N -1.022 120.278 121.223 0.128 0.000 2.434 163 L HA 0.965 5.305 4.340 0.000 0.000 0.260 163 L C -0.847 176.114 176.870 0.151 0.000 0.983 163 L CA -1.040 53.846 54.840 0.078 0.000 0.820 163 L CB 2.075 43.882 42.059 -0.420 0.000 1.361 163 L HN 0.950 nan 8.230 nan 0.000 0.410 164 A N 0.924 123.588 122.820 -0.259 0.000 2.413 164 A HA 0.759 5.079 4.320 0.000 0.000 0.307 164 A C -1.027 176.395 177.584 -0.270 0.000 1.087 164 A CA -0.575 51.245 52.037 -0.363 0.000 0.750 164 A CB 1.439 19.884 19.000 -0.925 0.000 1.296 164 A HN 0.725 nan 8.150 nan 0.000 0.423 165 N N 1.489 119.944 118.700 -0.409 0.000 2.408 165 N HA 0.250 4.990 4.740 0.000 0.000 0.257 165 N C 0.273 175.634 175.510 -0.248 0.000 1.064 165 N CA -0.256 52.609 53.050 -0.309 0.000 0.952 165 N CB 0.667 38.836 38.487 -0.531 0.000 1.093 165 N HN 0.579 nan 8.380 nan 0.000 0.490 166 L N 2.295 123.424 121.223 -0.158 0.000 2.599 166 L HA 0.123 4.463 4.340 0.000 0.000 0.230 166 L C 0.836 177.653 176.870 -0.088 0.000 1.141 166 L CA 0.502 55.260 54.840 -0.137 0.000 0.877 166 L CB -0.038 41.960 42.059 -0.102 0.000 1.009 166 L HN 0.332 nan 8.230 nan 0.000 0.447 167 R N -1.232 119.232 120.500 -0.061 0.000 2.939 167 R HA 0.398 4.738 4.340 0.000 0.000 0.254 167 R C 0.669 176.927 176.300 -0.070 0.000 1.123 167 R CA -0.798 55.280 56.100 -0.037 0.000 1.020 167 R CB 1.655 31.977 30.300 0.037 0.000 1.206 167 R HN -0.126 nan 8.270 nan 0.000 0.491 168 I N 1.155 121.686 120.570 -0.064 0.000 3.419 168 I HA -0.020 4.150 4.170 0.000 0.000 0.286 168 I C 0.044 176.117 176.117 -0.073 0.000 1.268 168 I CA 0.482 61.735 61.300 -0.079 0.000 1.414 168 I CB 0.116 38.073 38.000 -0.073 0.000 1.074 168 I HN 0.433 nan 8.210 nan 0.000 0.457 169 E N 2.085 122.264 120.200 -0.036 0.000 2.373 169 E HA 0.188 4.538 4.350 0.000 0.000 0.263 169 E C -0.319 176.204 176.600 -0.130 0.000 1.073 169 E CA -0.058 56.324 56.400 -0.031 0.000 0.894 169 E CB 0.454 30.221 29.700 0.110 0.000 1.008 169 E HN 0.251 nan 8.360 nan 0.000 0.420 170 Q N 1.132 120.839 119.800 -0.155 0.000 2.235 170 Q HA 0.486 4.826 4.340 0.000 0.000 0.250 170 Q C -0.116 175.742 176.000 -0.237 0.000 0.909 170 Q CA -0.444 55.258 55.803 -0.168 0.000 0.910 170 Q CB 1.378 30.064 28.738 -0.086 0.000 1.223 170 Q HN 0.414 nan 8.270 nan 0.000 0.432 171 I N 3.069 123.567 120.570 -0.120 0.000 2.330 171 I HA 0.233 4.403 4.170 0.000 0.000 0.289 171 I C -0.508 175.681 176.117 0.119 0.000 1.001 171 I CA -0.770 60.523 61.300 -0.010 0.000 1.193 171 I CB 0.881 39.034 38.000 0.255 0.000 1.345 171 I HN 0.361 nan 8.210 nan 0.000 0.461 172 I N 5.752 126.396 120.570 0.123 0.000 2.396 172 I HA 0.159 4.329 4.170 0.000 0.000 0.292 172 I C 0.923 177.109 176.117 0.116 0.000 0.999 172 I CA -0.329 61.043 61.300 0.121 0.000 1.310 172 I CB 0.548 38.635 38.000 0.146 0.000 1.404 172 I HN 0.707 nan 8.210 nan 0.000 0.496 173 E N 2.363 122.595 120.200 0.053 0.000 2.358 173 E HA -0.189 4.162 4.350 0.000 0.000 0.246 173 E C -0.151 176.441 176.600 -0.013 0.000 1.127 173 E CA 0.252 56.663 56.400 0.019 0.000 0.726 173 E CB -1.021 28.696 29.700 0.029 0.000 1.272 173 E HN 0.738 nan 8.360 nan 0.000 0.390 174 A N 1.405 124.213 122.820 -0.020 0.000 2.488 174 A HA 0.240 4.560 4.320 0.000 0.000 0.249 174 A C 0.119 177.654 177.584 -0.082 0.000 1.083 174 A CA 0.239 52.202 52.037 -0.123 0.000 0.768 174 A CB 0.483 19.528 19.000 0.075 0.000 1.017 174 A HN 0.212 nan 8.150 nan 0.000 0.496 175 D N 1.375 121.611 120.400 -0.273 0.000 2.629 175 D HA 0.423 5.063 4.640 0.000 0.000 0.250 175 D C -1.338 174.807 176.300 -0.258 0.000 1.126 175 D CA -0.040 53.859 54.000 -0.167 0.000 0.852 175 D CB 2.081 42.782 40.800 -0.164 0.000 1.335 175 D HN 0.331 nan 8.370 nan 0.000 0.518 176 V N 3.834 123.634 119.914 -0.190 0.000 2.604 176 V HA 0.407 4.527 4.120 0.000 0.000 0.305 176 V C -1.358 174.562 176.094 -0.290 0.000 1.043 176 V CA -0.380 61.799 62.300 -0.202 0.000 0.888 176 V CB 1.912 33.528 31.823 -0.345 0.000 0.995 176 V HN 0.563 nan 8.190 nan 0.000 0.429 177 H N 6.204 125.299 119.070 0.042 0.000 2.547 177 H HA 0.497 5.053 4.556 0.000 0.000 0.342 177 H C -1.148 174.225 175.328 0.075 0.000 1.048 177 H CA -0.522 55.559 56.048 0.056 0.000 1.204 177 H CB 2.059 31.855 29.762 0.056 0.000 1.493 177 H HN 0.550 nan 8.280 nan 0.000 0.511 178 L N 5.063 126.394 121.223 0.180 0.000 2.295 178 L HA 0.315 4.655 4.340 0.000 0.000 0.281 178 L C -1.151 175.804 176.870 0.141 0.000 1.018 178 L CA -0.629 54.304 54.840 0.154 0.000 0.841 178 L CB 0.753 42.873 42.059 0.102 0.000 1.218 178 L HN 0.267 nan 8.230 nan 0.000 0.424 179 V N 5.729 125.733 119.914 0.150 0.000 2.398 179 V HA 0.385 4.505 4.120 0.000 0.000 0.286 179 V C -0.085 176.002 176.094 -0.012 0.000 1.026 179 V CA -0.807 61.552 62.300 0.098 0.000 0.868 179 V CB 1.529 33.431 31.823 0.132 0.000 0.982 179 V HN 0.668 nan 8.190 nan 0.000 0.443 180 L N 7.050 128.218 121.223 -0.091 0.000 2.331 180 L HA 0.568 4.908 4.340 0.000 0.000 0.278 180 L C -0.323 176.366 176.870 -0.302 0.000 1.106 180 L CA 0.479 55.093 54.840 -0.375 0.000 0.824 180 L CB 1.260 43.142 42.059 -0.294 0.000 1.142 180 L HN 0.443 nan 8.230 nan 0.000 0.443 181 V N 6.681 126.309 119.914 -0.476 0.000 2.419 181 V HA 0.620 4.740 4.120 0.000 0.000 0.287 181 V C -0.123 175.721 176.094 -0.418 0.000 1.017 181 V CA -0.593 61.384 62.300 -0.538 0.000 0.844 181 V CB 0.941 32.346 31.823 -0.697 0.000 1.011 181 V HN 0.972 nan 8.190 nan 0.000 0.429 182 R N 2.074 122.389 120.500 -0.308 0.000 2.855 182 R HA 0.747 5.087 4.340 0.000 0.000 0.266 182 R C -0.980 175.191 176.300 -0.214 0.000 1.034 182 R CA -0.751 55.216 56.100 -0.222 0.000 0.944 182 R CB 1.869 32.057 30.300 -0.185 0.000 1.219 182 R HN 0.379 nan 8.270 nan 0.000 0.474 183 S N 0.558 116.162 115.700 -0.160 0.000 2.489 183 S HA 0.261 4.731 4.470 0.000 0.000 0.277 183 S C -0.707 173.752 174.600 -0.235 0.000 1.230 183 S CA -0.662 57.424 58.200 -0.189 0.000 1.053 183 S CB 0.912 64.054 63.200 -0.096 0.000 0.955 183 S HN 0.471 nan 8.310 nan 0.000 0.488 184 E N 1.625 121.561 120.200 -0.440 0.000 2.393 184 E HA 0.603 4.953 4.350 0.000 0.000 0.265 184 E C -0.960 175.487 176.600 -0.255 0.000 0.941 184 E CA -0.860 55.306 56.400 -0.390 0.000 0.801 184 E CB 1.759 31.155 29.700 -0.507 0.000 1.313 184 E HN 0.405 nan 8.360 nan 0.000 0.435 185 I N 1.422 122.013 120.570 0.036 0.000 2.533 185 I HA 0.178 4.348 4.170 0.000 0.000 0.290 185 I C -0.060 176.257 176.117 0.333 0.000 1.056 185 I CA -0.526 60.913 61.300 0.232 0.000 1.057 185 I CB 2.042 40.112 38.000 0.116 0.000 1.240 185 I HN 0.541 nan 8.210 nan 0.000 0.423 186 S N 4.083 119.999 115.700 0.359 0.000 2.707 186 S HA 0.310 4.780 4.470 0.000 0.000 0.276 186 S C 0.696 175.356 174.600 0.099 0.000 1.179 186 S CA -0.528 57.787 58.200 0.192 0.000 0.992 186 S CB 1.486 64.689 63.200 0.006 0.000 1.030 186 S HN 0.683 nan 8.310 nan 0.000 0.554 187 Q N 0.304 120.140 119.800 0.060 0.000 2.061 187 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 187 Q C 1.130 177.148 176.000 0.029 0.000 0.984 187 Q CA 1.792 57.620 55.803 0.042 0.000 0.846 187 Q CB -0.407 28.348 28.738 0.028 0.000 0.902 187 Q HN 0.754 nan 8.270 nan 0.000 0.421 188 E N -0.096 120.111 120.200 0.012 0.000 2.527 188 E HA 0.004 4.354 4.350 0.000 0.000 0.204 188 E C 0.750 177.361 176.600 0.018 0.000 1.132 188 E CA 0.689 57.091 56.400 0.003 0.000 0.905 188 E CB -0.710 28.977 29.700 -0.021 0.000 0.875 188 E HN 0.493 nan 8.360 nan 0.000 0.548 189 G N 0.856 109.679 108.800 0.039 0.000 2.258 189 G HA2 -0.383 3.577 3.960 0.000 0.000 0.274 189 G HA3 -0.383 3.577 3.960 0.000 0.000 0.274 189 G C 0.078 175.016 174.900 0.064 0.000 1.021 189 G CA 0.654 45.785 45.100 0.051 0.000 0.798 189 G HN 0.377 nan 8.290 nan 0.000 0.507 190 M N 0.474 120.122 119.600 0.079 0.000 2.180 190 M HA 0.581 5.061 4.480 0.000 0.000 0.350 190 M C 0.115 176.562 176.300 0.245 0.000 1.125 190 M CA -0.793 54.568 55.300 0.103 0.000 1.031 190 M CB 1.690 34.307 32.600 0.029 0.000 1.623 190 M HN 0.104 nan 8.290 nan 0.000 0.451 191 V N 8.063 128.104 119.914 0.212 0.000 2.364 191 V HA 0.531 4.651 4.120 0.000 0.000 0.272 191 V C -1.210 175.057 176.094 0.289 0.000 1.036 191 V CA -0.241 62.192 62.300 0.221 0.000 0.880 191 V CB 0.245 32.122 31.823 0.090 0.000 0.991 191 V HN 0.763 nan 8.190 nan 0.000 0.460 192 F N 4.299 124.265 119.950 0.025 0.000 2.577 192 F HA 0.800 5.327 4.527 0.000 0.000 0.318 192 F C -0.389 175.432 175.800 0.035 0.000 1.065 192 F CA -1.542 56.477 58.000 0.032 0.000 0.929 192 F CB 1.369 40.392 39.000 0.037 0.000 1.237 192 F HN 0.350 nan 8.300 nan 0.000 0.468 193 R N 2.618 123.134 120.500 0.027 0.000 2.242 193 R HA 0.384 4.724 4.340 0.000 0.000 0.334 193 R C -0.796 175.490 176.300 -0.023 0.000 1.071 193 R CA -0.319 55.733 56.100 -0.080 0.000 0.922 193 R CB 0.323 30.626 30.300 0.004 0.000 1.023 193 R HN 0.831 nan 8.270 nan 0.000 0.458 194 R N 3.486 123.859 120.500 -0.210 0.000 2.598 194 R HA 0.463 4.803 4.340 0.000 0.000 0.279 194 R C -1.262 174.968 176.300 -0.116 0.000 0.984 194 R CA -0.335 55.741 56.100 -0.040 0.000 0.999 194 R CB 0.703 30.898 30.300 -0.176 0.000 1.114 194 R HN 0.409 nan 8.270 nan 0.000 0.493 195 F N 2.539 122.392 119.950 -0.162 0.000 2.469 195 F HA 0.432 4.959 4.527 0.000 0.000 0.332 195 F C 0.059 175.670 175.800 -0.314 0.000 1.103 195 F CA -0.388 57.525 58.000 -0.145 0.000 0.979 195 F CB 1.654 40.596 39.000 -0.097 0.000 1.137 195 F HN 0.330 nan 8.300 nan 0.000 0.463 196 H N 2.120 121.228 119.070 0.064 0.000 2.658 196 H HA 0.224 4.780 4.556 0.000 0.000 0.337 196 H C -1.182 174.163 175.328 0.029 0.000 1.009 196 H CA -0.776 55.292 56.048 0.034 0.000 1.231 196 H CB 1.909 31.658 29.762 -0.021 0.000 1.508 196 H HN 0.495 nan 8.280 nan 0.000 0.517 197 D N 4.630 125.110 120.400 0.134 0.000 2.365 197 D HA 0.142 4.782 4.640 0.000 0.000 0.237 197 D C 0.498 176.864 176.300 0.110 0.000 1.190 197 D CA -0.265 53.803 54.000 0.113 0.000 0.867 197 D CB 1.181 42.039 40.800 0.096 0.000 1.050 197 D HN 0.326 nan 8.370 nan 0.000 0.491 198 L N 2.149 123.394 121.223 0.038 0.000 2.367 198 L HA 0.147 4.487 4.340 0.000 0.000 0.275 198 L C 1.278 178.242 176.870 0.157 0.000 1.129 198 L CA -0.449 54.344 54.840 -0.079 0.000 0.839 198 L CB 0.115 41.781 42.059 -0.654 0.000 1.133 198 L HN 0.283 nan 8.230 nan 0.000 0.453 199 T N 2.101 116.851 114.554 0.328 0.000 2.814 199 T HA 0.477 4.827 4.350 0.000 0.000 0.297 199 T C -0.127 174.771 174.700 0.331 0.000 0.956 199 T CA -0.706 61.556 62.100 0.269 0.000 1.123 199 T CB 0.376 69.362 68.868 0.197 0.000 0.902 199 T HN 0.333 nan 8.240 nan 0.000 0.528 200 L N 3.686 125.041 121.223 0.221 0.000 2.343 200 L HA 0.391 4.731 4.340 0.000 0.000 0.275 200 L C 1.951 178.921 176.870 0.165 0.000 1.056 200 L CA -1.092 53.864 54.840 0.193 0.000 0.804 200 L CB 1.242 43.383 42.059 0.136 0.000 1.203 200 L HN 0.910 nan 8.230 nan 0.000 0.440 201 T N -0.942 113.709 114.554 0.161 0.000 3.320 201 T HA -0.041 4.309 4.350 0.000 0.000 0.262 201 T C 0.558 175.362 174.700 0.173 0.000 1.187 201 T CA 0.241 62.440 62.100 0.165 0.000 1.038 201 T CB -0.371 68.617 68.868 0.199 0.000 0.939 201 T HN 0.681 nan 8.240 nan 0.000 0.550 202 R N -0.087 120.527 120.500 0.188 0.000 5.678 202 R HA 0.091 4.431 4.340 0.000 0.000 0.285 202 R C 0.074 176.554 176.300 0.300 0.000 0.863 202 R CA 0.534 56.768 56.100 0.223 0.000 1.511 202 R CB -0.099 30.351 30.300 0.250 0.000 1.268 202 R HN 0.228 nan 8.270 nan 0.000 0.675 203 S N 2.436 118.271 115.700 0.224 0.000 2.512 203 S HA 0.210 4.680 4.470 0.000 0.000 0.216 203 S C 0.513 175.264 174.600 0.250 0.000 1.006 203 S CA -0.265 58.048 58.200 0.189 0.000 0.915 203 S CB 0.337 63.554 63.200 0.027 0.000 0.824 203 S HN 0.482 nan 8.310 nan 0.000 0.497 204 R N 1.973 122.593 120.500 0.200 0.000 2.387 204 R HA 0.684 5.024 4.340 0.000 0.000 0.314 204 R C -1.252 175.041 176.300 -0.013 0.000 0.958 204 R CA -0.330 55.832 56.100 0.102 0.000 0.846 204 R CB 1.508 31.829 30.300 0.036 0.000 1.147 204 R HN 0.128 nan 8.270 nan 0.000 0.447 205 S N 5.910 121.514 115.700 -0.159 0.000 2.519 205 S HA 0.467 4.937 4.470 0.000 0.000 0.309 205 S C -1.753 172.741 174.600 -0.177 0.000 1.100 205 S CA -1.877 56.084 58.200 -0.398 0.000 1.059 205 S CB 1.323 63.901 63.200 -1.037 0.000 1.008 205 S HN 0.628 nan 8.310 nan 0.000 0.478 206 P HA -0.003 nan 4.420 nan 0.000 0.214 206 P C -0.015 177.265 177.300 -0.034 0.000 1.163 206 P CA 1.225 64.286 63.100 -0.065 0.000 0.883 206 P CB 0.203 31.864 31.700 -0.064 0.000 0.788 207 I N -0.943 119.598 120.570 -0.048 0.000 2.521 207 I HA 0.206 4.376 4.170 0.000 0.000 0.277 207 I C -0.509 175.620 176.117 0.020 0.000 1.054 207 I CA -1.084 60.211 61.300 -0.008 0.000 1.117 207 I CB 1.297 39.278 38.000 -0.032 0.000 1.217 207 I HN -0.226 nan 8.210 nan 0.000 0.469 208 F N 6.324 126.235 119.950 -0.065 0.000 2.439 208 F HA 0.206 4.733 4.527 0.000 0.000 0.356 208 F C 1.192 176.975 175.800 -0.029 0.000 1.161 208 F CA 0.186 58.173 58.000 -0.021 0.000 1.151 208 F CB 0.970 40.074 39.000 0.173 0.000 1.222 208 F HN 0.446 nan 8.300 nan 0.000 0.558 209 S N 4.927 120.393 115.700 -0.390 0.000 2.599 209 S HA 0.249 4.719 4.470 0.000 0.000 0.236 209 S C 0.931 175.261 174.600 -0.451 0.000 1.077 209 S CA 0.255 58.236 58.200 -0.364 0.000 0.906 209 S CB 0.086 63.184 63.200 -0.170 0.000 0.804 209 S HN 0.595 nan 8.310 nan 0.000 0.497 210 L N -0.319 120.659 121.223 -0.409 0.000 3.569 210 L HA 0.554 4.894 4.340 0.000 0.000 0.178 210 L C 0.581 177.236 176.870 -0.359 0.000 1.286 210 L CA -0.254 54.387 54.840 -0.332 0.000 0.952 210 L CB -0.222 41.782 42.059 -0.092 0.000 1.540 210 L HN 0.205 nan 8.230 nan 0.000 0.661 211 S N -1.424 114.240 115.700 -0.060 0.000 2.599 211 S HA 0.603 5.073 4.470 0.000 0.000 0.287 211 S C -2.405 172.461 174.600 0.444 0.000 1.105 211 S CA -0.367 57.908 58.200 0.125 0.000 0.899 211 S CB 1.844 65.065 63.200 0.035 0.000 1.100 211 S HN 0.243 nan 8.310 nan 0.000 0.482 212 W N 2.756 124.211 121.300 0.258 0.000 3.132 212 W HA 0.465 5.125 4.660 0.000 0.000 0.337 212 W C -1.555 175.016 176.519 0.086 0.000 1.082 212 W CA -0.665 56.816 57.345 0.226 0.000 1.242 212 W CB 1.059 30.729 29.460 0.350 0.000 1.354 212 W HN 0.511 nan 8.180 nan 0.000 0.461 213 T N 5.222 119.980 114.554 0.339 0.000 2.781 213 T HA 0.362 4.712 4.350 0.000 0.000 0.305 213 T C -0.192 174.465 174.700 -0.071 0.000 1.001 213 T CA -0.329 61.768 62.100 -0.005 0.000 0.950 213 T CB 0.837 69.694 68.868 -0.019 0.000 0.955 213 T HN 0.148 nan 8.240 nan 0.000 0.471 214 V N 6.031 125.769 119.914 -0.293 0.000 2.555 214 V HA 0.369 4.489 4.120 0.000 0.000 0.286 214 V C 0.263 176.299 176.094 -0.096 0.000 1.044 214 V CA -0.081 62.051 62.300 -0.281 0.000 1.026 214 V CB 0.568 32.160 31.823 -0.386 0.000 0.981 214 V HN 0.831 nan 8.190 nan 0.000 0.480 215 M N 4.522 124.114 119.600 -0.013 0.000 2.395 215 M HA 0.424 4.904 4.480 0.000 0.000 0.307 215 M C -1.136 175.238 176.300 0.123 0.000 1.091 215 M CA -0.637 54.678 55.300 0.026 0.000 0.919 215 M CB 2.212 34.796 32.600 -0.027 0.000 1.662 215 M HN 0.749 nan 8.290 nan 0.000 0.440 216 H N 3.488 122.573 119.070 0.025 0.000 2.792 216 H HA 0.482 5.038 4.556 0.000 0.000 0.298 216 H C -2.770 172.605 175.328 0.078 0.000 1.042 216 H CA -1.773 54.311 56.048 0.059 0.000 1.300 216 H CB 1.259 31.053 29.762 0.053 0.000 1.431 216 H HN 0.201 nan 8.280 nan 0.000 0.496 217 P HA 0.057 nan 4.420 nan 0.000 0.270 217 P C -0.071 177.027 177.300 -0.336 0.000 1.242 217 P CA 0.127 63.136 63.100 -0.152 0.000 0.768 217 P CB 0.398 32.078 31.700 -0.034 0.000 0.820 218 I N 4.349 124.834 120.570 -0.143 0.000 2.278 218 I HA 0.072 4.242 4.170 0.000 0.000 0.300 218 I C 0.781 176.984 176.117 0.142 0.000 1.174 218 I CA -0.080 61.216 61.300 -0.006 0.000 1.347 218 I CB -0.422 37.652 38.000 0.123 0.000 1.473 218 I HN 0.364 nan 8.210 nan 0.000 0.595 219 D N 4.145 124.564 120.400 0.032 0.000 2.442 219 D HA 0.078 4.718 4.640 0.000 0.000 0.254 219 D C 1.345 177.434 176.300 -0.352 0.000 1.069 219 D CA -0.574 53.417 54.000 -0.015 0.000 1.017 219 D CB 0.409 41.163 40.800 -0.078 0.000 1.172 219 D HN 0.428 nan 8.370 nan 0.000 0.561 220 H N -0.684 117.855 119.070 -0.885 0.000 2.539 220 H HA -0.150 4.406 4.556 0.000 0.000 0.292 220 H C 0.422 175.463 175.328 -0.479 0.000 1.069 220 H CA 1.443 56.751 56.048 -1.233 0.000 1.244 220 H CB -0.854 28.410 29.762 -0.829 0.000 1.365 220 H HN 0.628 nan 8.280 nan 0.000 0.575 221 H N -0.284 118.424 119.070 -0.603 0.000 2.575 221 H HA 0.184 4.740 4.556 0.000 0.000 0.267 221 H C 0.577 175.843 175.328 -0.103 0.000 0.966 221 H CA 0.072 55.916 56.048 -0.340 0.000 1.165 221 H CB 0.686 30.236 29.762 -0.353 0.000 1.433 221 H HN 0.161 nan 8.280 nan 0.000 0.544 222 S N 1.162 116.902 115.700 0.067 0.000 2.545 222 S HA 0.067 4.537 4.470 0.000 0.000 0.275 222 S C -1.690 173.028 174.600 0.198 0.000 1.299 222 S CA -1.549 56.776 58.200 0.209 0.000 1.048 222 S CB 0.953 64.304 63.200 0.250 0.000 0.938 222 S HN 0.060 nan 8.310 nan 0.000 0.496 223 P HA 0.064 nan 4.420 nan 0.000 0.234 223 P C 0.539 177.844 177.300 0.008 0.000 1.167 223 P CA 0.743 63.818 63.100 -0.041 0.000 0.763 223 P CB -0.162 31.364 31.700 -0.289 0.000 0.835 224 I N -7.383 113.282 120.570 0.158 0.000 3.833 224 I HA 0.299 4.470 4.170 0.000 0.000 0.328 224 I C -0.205 176.053 176.117 0.236 0.000 1.554 224 I CA -0.991 60.417 61.300 0.180 0.000 1.116 224 I CB -0.310 37.824 38.000 0.223 0.000 1.182 224 I HN -0.281 nan 8.210 nan 0.000 0.459 225 Y N 3.072 123.437 120.300 0.108 0.000 2.544 225 Y HA 0.447 4.997 4.550 0.000 0.000 0.330 225 Y C 1.479 177.436 175.900 0.095 0.000 1.136 225 Y CA 1.045 59.206 58.100 0.102 0.000 1.417 225 Y CB 0.761 39.278 38.460 0.095 0.000 1.229 225 Y HN 0.490 nan 8.280 nan 0.000 0.532 226 G N 3.761 112.337 108.800 -0.373 0.000 2.184 226 G HA2 -0.244 3.716 3.960 0.000 0.000 0.264 226 G HA3 -0.244 3.716 3.960 0.000 0.000 0.264 226 G C 0.208 175.071 174.900 -0.061 0.000 0.975 226 G CA 0.266 45.199 45.100 -0.279 0.000 0.642 226 G HN 0.577 nan 8.290 nan 0.000 0.536 227 E N 0.666 120.893 120.200 0.046 0.000 2.369 227 E HA 0.576 4.926 4.350 0.000 0.000 0.255 227 E C 0.793 177.462 176.600 0.116 0.000 1.172 227 E CA 0.741 57.201 56.400 0.100 0.000 0.932 227 E CB 1.119 30.924 29.700 0.174 0.000 1.040 227 E HN 0.675 nan 8.360 nan 0.000 0.454 228 T N -3.319 111.257 114.554 0.037 0.000 2.841 228 T HA 0.149 4.499 4.350 0.000 0.000 0.296 228 T C 0.607 175.199 174.700 -0.181 0.000 1.166 228 T CA -0.722 61.227 62.100 -0.251 0.000 1.007 228 T CB 1.376 70.066 68.868 -0.298 0.000 1.253 228 T HN 0.303 nan 8.240 nan 0.000 0.511 229 D N 0.039 120.113 120.400 -0.544 0.000 2.133 229 D HA -0.193 4.447 4.640 0.000 0.000 0.195 229 D C 1.736 178.007 176.300 -0.049 0.000 0.997 229 D CA 1.995 55.902 54.000 -0.156 0.000 0.840 229 D CB 0.110 40.698 40.800 -0.352 0.000 0.947 229 D HN 0.739 nan 8.370 nan 0.000 0.452 230 E N -0.916 119.213 120.200 -0.118 0.000 2.047 230 E HA -0.197 4.153 4.350 0.000 0.000 0.191 230 E C 2.031 178.623 176.600 -0.014 0.000 0.987 230 E CA 1.862 58.228 56.400 -0.057 0.000 0.799 230 E CB -0.171 29.481 29.700 -0.079 0.000 0.752 230 E HN 0.469 nan 8.360 nan 0.000 0.449 231 T N -0.525 114.020 114.554 -0.015 0.000 2.788 231 T HA -0.129 4.221 4.350 0.000 0.000 0.268 231 T C 2.077 176.802 174.700 0.042 0.000 1.044 231 T CA 1.056 63.163 62.100 0.011 0.000 1.139 231 T CB -0.416 68.459 68.868 0.012 0.000 0.867 231 T HN 0.140 nan 8.240 nan 0.000 0.454 232 L N 0.148 121.423 121.223 0.086 0.000 2.056 232 L HA 0.001 4.341 4.340 0.000 0.000 0.207 232 L C 3.330 180.248 176.870 0.079 0.000 1.078 232 L CA 1.514 56.426 54.840 0.120 0.000 0.749 232 L CB -0.441 41.767 42.059 0.249 0.000 0.901 232 L HN 0.225 nan 8.230 nan 0.000 0.433 233 R N -0.176 120.369 120.500 0.075 0.000 2.096 233 R HA -0.120 4.221 4.340 0.000 0.000 0.235 233 R C 2.089 178.431 176.300 0.071 0.000 1.127 233 R CA 1.224 57.363 56.100 0.064 0.000 0.968 233 R CB -0.336 29.999 30.300 0.059 0.000 0.861 233 R HN 0.435 nan 8.270 nan 0.000 0.440 234 N N 0.498 119.227 118.700 0.049 0.000 2.120 234 N HA -0.124 4.616 4.740 0.000 0.000 0.188 234 N C 1.582 177.119 175.510 0.045 0.000 1.024 234 N CA 1.882 54.956 53.050 0.041 0.000 0.852 234 N CB -0.289 38.209 38.487 0.019 0.000 1.003 234 N HN 0.215 nan 8.380 nan 0.000 0.424 235 S N -0.536 115.183 115.700 0.032 0.000 2.603 235 S HA -0.027 4.443 4.470 0.000 0.000 0.220 235 S C 0.262 174.901 174.600 0.064 0.000 0.967 235 S CA 0.103 58.310 58.200 0.012 0.000 0.920 235 S CB -0.490 62.691 63.200 -0.032 0.000 0.773 235 S HN 0.479 nan 8.310 nan 0.000 0.529 236 H N 1.522 120.569 119.070 -0.038 0.000 2.692 236 H HA -0.164 4.392 4.556 0.000 0.000 0.316 236 H C -0.606 174.682 175.328 -0.067 0.000 1.176 236 H CA 0.286 56.312 56.048 -0.036 0.000 1.142 236 H CB -2.164 27.571 29.762 -0.045 0.000 1.475 236 H HN 0.400 nan 8.280 nan 0.000 0.423 237 S N 1.148 116.773 115.700 -0.126 0.000 2.562 237 S HA 0.266 4.736 4.470 0.000 0.000 0.281 237 S C 0.525 174.977 174.600 -0.247 0.000 1.333 237 S CA -0.043 58.031 58.200 -0.209 0.000 1.052 237 S CB 1.157 64.277 63.200 -0.133 0.000 0.884 237 S HN 0.499 nan 8.310 nan 0.000 0.506 238 E N 0.367 120.335 120.200 -0.387 0.000 2.393 238 E HA 0.528 4.878 4.350 0.000 0.000 0.273 238 E C -1.609 174.707 176.600 -0.474 0.000 0.918 238 E CA -0.628 55.633 56.400 -0.232 0.000 0.773 238 E CB 1.484 31.075 29.700 -0.181 0.000 1.275 238 E HN 0.417 nan 8.360 nan 0.000 0.451 239 F N 1.433 121.384 119.950 0.001 0.000 2.518 239 F HA 0.408 4.935 4.527 0.000 0.000 0.323 239 F C -0.673 175.170 175.800 0.072 0.000 1.129 239 F CA -0.824 57.204 58.000 0.047 0.000 0.920 239 F CB 1.199 40.255 39.000 0.094 0.000 1.160 239 F HN 0.175 nan 8.300 nan 0.000 0.440 240 L N 4.160 125.483 121.223 0.167 0.000 2.329 240 L HA 0.870 5.210 4.340 0.000 0.000 0.279 240 L C -1.257 175.707 176.870 0.157 0.000 1.014 240 L CA -0.681 54.224 54.840 0.108 0.000 0.814 240 L CB 1.776 43.878 42.059 0.071 0.000 1.257 240 L HN 0.383 nan 8.230 nan 0.000 0.424 241 V N 5.844 125.828 119.914 0.117 0.000 2.483 241 V HA 0.494 4.614 4.120 0.000 0.000 0.297 241 V C -0.833 175.373 176.094 0.187 0.000 1.027 241 V CA -0.562 61.844 62.300 0.176 0.000 0.855 241 V CB 1.660 33.629 31.823 0.243 0.000 0.995 241 V HN 0.684 nan 8.190 nan 0.000 0.424 242 L N 5.869 127.240 121.223 0.247 0.000 2.333 242 L HA 0.722 5.062 4.340 0.000 0.000 0.280 242 L C -1.190 175.872 176.870 0.320 0.000 1.004 242 L CA -0.161 54.848 54.840 0.281 0.000 0.820 242 L CB 1.402 43.590 42.059 0.215 0.000 1.247 242 L HN 0.566 nan 8.230 nan 0.000 0.416 243 F N 4.427 124.519 119.950 0.237 0.000 2.495 243 F HA 0.817 5.344 4.527 0.000 0.000 0.327 243 F C -0.341 175.561 175.800 0.170 0.000 1.103 243 F CA 0.118 58.196 58.000 0.131 0.000 0.949 243 F CB 1.836 40.861 39.000 0.042 0.000 1.142 243 F HN 0.709 nan 8.300 nan 0.000 0.457 244 T N 1.929 116.063 114.554 -0.701 0.000 2.883 244 T HA 0.934 5.284 4.350 0.000 0.000 0.301 244 T C -0.635 173.726 174.700 -0.564 0.000 1.158 244 T CA -0.513 61.392 62.100 -0.326 0.000 1.007 244 T CB 1.508 70.345 68.868 -0.052 0.000 1.186 244 T HN 1.276 nan 8.240 nan 0.000 0.499 245 G N 0.075 108.791 108.800 -0.141 0.000 2.387 245 G HA2 0.454 4.414 3.960 0.000 0.000 0.294 245 G HA3 0.454 4.414 3.960 0.000 0.000 0.294 245 G C -2.066 172.924 174.900 0.150 0.000 1.509 245 G CA -0.953 44.129 45.100 -0.029 0.000 0.806 245 G HN 1.135 nan 8.290 nan 0.000 0.546 246 H N 0.592 119.718 119.070 0.094 0.000 2.652 246 H HA 0.516 5.072 4.556 0.000 0.000 0.298 246 H C -0.191 175.234 175.328 0.162 0.000 1.076 246 H CA -0.287 55.842 56.048 0.134 0.000 1.360 246 H CB 0.515 30.329 29.762 0.087 0.000 1.421 246 H HN 0.445 nan 8.280 nan 0.000 0.464 247 H N 4.363 123.308 119.070 -0.207 0.000 2.527 247 H HA 0.082 4.638 4.556 0.000 0.000 0.321 247 H C 0.574 175.812 175.328 -0.149 0.000 1.087 247 H CA 0.131 56.161 56.048 -0.030 0.000 1.337 247 H CB 1.033 30.919 29.762 0.206 0.000 1.440 247 H HN 0.899 nan 8.280 nan 0.000 0.490 248 E N 2.985 123.205 120.200 0.033 0.000 2.216 248 E HA -0.059 4.291 4.350 0.000 0.000 0.192 248 E C 1.912 178.518 176.600 0.009 0.000 0.988 248 E CA 0.654 57.086 56.400 0.053 0.000 0.834 248 E CB 0.345 30.059 29.700 0.024 0.000 0.772 248 E HN 0.708 nan 8.360 nan 0.000 0.479 249 A N 1.280 124.103 122.820 0.006 0.000 1.859 249 A HA -0.189 4.131 4.320 0.000 0.000 0.217 249 A C 1.664 178.926 177.584 -0.537 0.000 1.198 249 A CA 1.529 53.295 52.037 -0.453 0.000 0.629 249 A CB -0.781 17.590 19.000 -1.048 0.000 0.830 249 A HN 0.257 nan 8.150 nan 0.000 0.446 250 F N -1.241 118.682 119.950 -0.044 0.000 2.727 250 F HA 0.555 5.082 4.527 0.000 0.000 0.302 250 F C 1.365 177.150 175.800 -0.025 0.000 1.097 250 F CA -0.018 57.940 58.000 -0.071 0.000 1.330 250 F CB -0.436 38.487 39.000 -0.128 0.000 1.084 250 F HN 0.320 nan 8.300 nan 0.000 0.578 251 A N 0.679 123.555 122.820 0.094 0.000 2.560 251 A HA -0.219 4.101 4.320 0.000 0.000 0.299 251 A C 0.131 177.775 177.584 0.100 0.000 1.484 251 A CA 1.017 53.122 52.037 0.113 0.000 0.749 251 A CB -2.194 16.903 19.000 0.161 0.000 1.072 251 A HN 0.626 nan 8.150 nan 0.000 0.426 252 Q N -0.927 118.834 119.800 -0.066 0.000 2.648 252 Q HA 0.436 4.776 4.340 0.000 0.000 0.300 252 Q C -0.706 175.246 176.000 -0.081 0.000 0.954 252 Q CA -1.202 54.609 55.803 0.013 0.000 0.757 252 Q CB 0.881 29.675 28.738 0.094 0.000 1.482 252 Q HN 0.507 nan 8.270 nan 0.000 0.437 253 N N 0.558 119.302 118.700 0.072 0.000 2.530 253 N HA 0.490 5.230 4.740 0.000 0.000 0.277 253 N C -0.912 174.666 175.510 0.115 0.000 1.168 253 N CA -0.021 53.103 53.050 0.124 0.000 0.979 253 N CB 1.530 40.124 38.487 0.178 0.000 1.141 253 N HN 0.405 nan 8.380 nan 0.000 0.459 254 V N -0.874 119.140 119.914 0.167 0.000 3.114 254 V HA 0.721 4.841 4.120 0.000 0.000 0.308 254 V C -0.833 175.392 176.094 0.218 0.000 1.168 254 V CA -0.807 61.571 62.300 0.131 0.000 1.015 254 V CB 2.460 34.417 31.823 0.223 0.000 1.050 254 V HN 0.917 nan 8.190 nan 0.000 0.433 255 H N 1.231 120.424 119.070 0.204 0.000 3.014 255 H HA 0.918 5.474 4.556 0.000 0.000 0.337 255 H C -1.015 174.491 175.328 0.297 0.000 1.320 255 H CA -0.459 55.741 56.048 0.253 0.000 1.128 255 H CB 1.672 31.526 29.762 0.153 0.000 1.862 255 H HN 1.488 nan 8.280 nan 0.000 0.536 256 A N 1.790 124.927 122.820 0.527 0.000 2.594 256 A HA 0.683 5.003 4.320 0.000 0.000 0.295 256 A C -0.860 177.065 177.584 0.567 0.000 1.071 256 A CA -0.880 51.453 52.037 0.493 0.000 0.685 256 A CB 2.314 21.592 19.000 0.463 0.000 1.285 256 A HN 0.981 nan 8.150 nan 0.000 0.405 257 R N 0.638 121.357 120.500 0.364 0.000 2.836 257 R HA 0.902 5.242 4.340 0.000 0.000 0.269 257 R C -1.044 175.064 176.300 -0.320 0.000 1.010 257 R CA -0.746 55.410 56.100 0.093 0.000 0.930 257 R CB 1.652 32.007 30.300 0.092 0.000 1.218 257 R HN 0.946 nan 8.270 nan 0.000 0.473 258 H N -0.551 118.135 119.070 -0.640 0.000 3.037 258 H HA 0.655 5.211 4.556 0.000 0.000 0.336 258 H C -2.082 172.923 175.328 -0.539 0.000 1.323 258 H CA 0.009 55.575 56.048 -0.803 0.000 1.159 258 H CB 2.382 31.158 29.762 -1.643 0.000 1.882 258 H HN 1.024 nan 8.280 nan 0.000 0.535 259 A N 2.306 124.637 122.820 -0.815 0.000 2.498 259 A HA 0.685 5.005 4.320 0.000 0.000 0.298 259 A C -1.954 175.313 177.584 -0.529 0.000 1.075 259 A CA -0.503 51.270 52.037 -0.441 0.000 0.714 259 A CB 1.109 19.959 19.000 -0.251 0.000 1.299 259 A HN 0.512 nan 8.150 nan 0.000 0.407 260 Y N 0.185 120.501 120.300 0.027 0.000 2.536 260 Y HA 0.649 5.199 4.550 0.000 0.000 0.347 260 Y C 0.807 176.768 175.900 0.103 0.000 1.000 260 Y CA -0.211 57.930 58.100 0.069 0.000 1.051 260 Y CB 2.483 40.998 38.460 0.090 0.000 1.259 260 Y HN 0.869 nan 8.280 nan 0.000 0.468 261 S N -0.891 114.952 115.700 0.238 0.000 2.726 261 S HA 0.308 4.778 4.470 0.000 0.000 0.308 261 S C 0.636 175.339 174.600 0.172 0.000 1.115 261 S CA -0.648 57.638 58.200 0.142 0.000 0.965 261 S CB 1.076 64.298 63.200 0.037 0.000 1.145 261 S HN 0.888 nan 8.310 nan 0.000 0.532 262 C N 1.325 120.711 119.300 0.142 0.000 2.385 262 C HA -0.125 4.335 4.460 0.000 0.000 0.275 262 C C 1.980 177.052 174.990 0.136 0.000 1.207 262 C CA 1.884 61.004 59.018 0.170 0.000 1.760 262 C CB -1.773 26.053 27.740 0.143 0.000 2.051 262 C HN 1.050 nan 8.230 nan 0.000 0.467 263 D N 0.361 120.823 120.400 0.104 0.000 2.379 263 D HA -0.074 4.566 4.640 0.000 0.000 0.243 263 D C 1.052 177.403 176.300 0.085 0.000 1.088 263 D CA 0.561 54.619 54.000 0.096 0.000 0.925 263 D CB -0.748 40.097 40.800 0.075 0.000 0.888 263 D HN 0.616 nan 8.370 nan 0.000 0.529 264 E N -0.148 120.100 120.200 0.080 0.000 2.603 264 E HA 0.220 4.570 4.350 0.000 0.000 0.211 264 E C 0.057 176.626 176.600 -0.051 0.000 0.995 264 E CA -0.244 56.199 56.400 0.072 0.000 0.990 264 E CB 0.796 30.609 29.700 0.188 0.000 1.036 264 E HN 0.401 nan 8.360 nan 0.000 0.475 265 I N 2.903 123.418 120.570 -0.090 0.000 2.306 265 I HA 0.171 4.341 4.170 0.000 0.000 0.288 265 I C -0.272 175.729 176.117 -0.193 0.000 1.036 265 I CA -0.740 60.394 61.300 -0.278 0.000 1.221 265 I CB 0.841 38.592 38.000 -0.414 0.000 1.385 265 I HN -0.083 nan 8.210 nan 0.000 0.472 266 I N 5.755 126.183 120.570 -0.237 0.000 2.347 266 I HA 0.045 4.215 4.170 0.000 0.000 0.294 266 I C -0.297 175.703 176.117 -0.195 0.000 1.090 266 I CA -0.411 60.807 61.300 -0.137 0.000 1.314 266 I CB -0.335 37.550 38.000 -0.192 0.000 1.423 266 I HN 0.468 nan 8.210 nan 0.000 0.503 267 W N 5.722 126.932 121.300 -0.150 0.000 2.356 267 W HA 0.489 5.149 4.660 0.000 0.000 0.311 267 W C 1.387 177.814 176.519 -0.153 0.000 1.328 267 W CA 0.687 57.948 57.345 -0.141 0.000 1.251 267 W CB 0.654 30.060 29.460 -0.090 0.000 1.280 267 W HN 0.858 nan 8.180 nan 0.000 0.524 268 G N 1.862 110.636 108.800 -0.043 0.000 2.234 268 G HA2 -0.213 3.747 3.960 0.000 0.000 0.235 268 G HA3 -0.213 3.747 3.960 0.000 0.000 0.235 268 G C 0.686 175.363 174.900 -0.371 0.000 0.997 268 G CA -0.410 44.617 45.100 -0.121 0.000 0.623 268 G HN 0.963 nan 8.290 nan 0.000 0.514 269 G N -0.175 108.391 108.800 -0.390 0.000 2.664 269 G HA2 0.466 4.426 3.960 0.000 0.000 0.242 269 G HA3 0.466 4.426 3.960 0.000 0.000 0.242 269 G C -0.405 174.012 174.900 -0.804 0.000 1.225 269 G CA 0.225 45.035 45.100 -0.483 0.000 0.849 269 G HN 0.601 nan 8.290 nan 0.000 0.581 270 H N -0.155 118.743 119.070 -0.287 0.000 2.877 270 H HA 0.212 4.768 4.556 0.000 0.000 0.347 270 H C -0.754 174.415 175.328 -0.266 0.000 1.042 270 H CA -0.583 55.325 56.048 -0.233 0.000 1.276 270 H CB 1.312 31.022 29.762 -0.087 0.000 1.681 270 H HN 0.359 nan 8.280 nan 0.000 0.521 271 F N 1.495 121.443 119.950 -0.002 0.000 2.450 271 F HA 0.100 4.627 4.527 0.000 0.000 0.339 271 F C 1.284 177.084 175.800 0.000 0.000 1.146 271 F CA -0.517 57.449 58.000 -0.056 0.000 1.267 271 F CB 0.768 39.689 39.000 -0.130 0.000 1.178 271 F HN 0.243 nan 8.300 nan 0.000 0.585 272 V N -0.132 119.888 119.914 0.177 0.000 2.686 272 V HA 0.298 4.418 4.120 0.000 0.000 0.295 272 V C -0.268 175.897 176.094 0.120 0.000 1.057 272 V CA -1.050 61.320 62.300 0.118 0.000 1.012 272 V CB 1.414 33.287 31.823 0.083 0.000 1.006 272 V HN 0.711 nan 8.190 nan 0.000 0.477 273 D N 2.325 122.792 120.400 0.112 0.000 2.493 273 D HA 0.138 4.778 4.640 0.000 0.000 0.240 273 D C 0.981 177.347 176.300 0.110 0.000 1.142 273 D CA 0.846 54.926 54.000 0.133 0.000 0.872 273 D CB 1.521 42.398 40.800 0.128 0.000 1.173 273 D HN 0.640 nan 8.370 nan 0.000 0.467 274 V N 1.355 121.334 119.914 0.108 0.000 3.263 274 V HA 0.203 4.323 4.120 0.000 0.000 0.248 274 V C 1.154 177.199 176.094 -0.082 0.000 1.145 274 V CA 0.063 62.355 62.300 -0.013 0.000 1.107 274 V CB -0.767 31.002 31.823 -0.090 0.000 0.797 274 V HN 0.388 nan 8.190 nan 0.000 0.467 275 F N 4.117 124.082 119.950 0.026 0.000 2.626 275 F HA 0.239 4.766 4.527 0.000 0.000 0.374 275 F C 1.392 177.198 175.800 0.011 0.000 1.184 275 F CA 0.353 58.359 58.000 0.010 0.000 1.339 275 F CB -0.971 38.033 39.000 0.006 0.000 1.730 275 F HN 0.154 nan 8.300 nan 0.000 0.650 276 T N -1.820 112.790 114.554 0.092 0.000 2.840 276 T HA 0.061 4.411 4.350 0.000 0.000 0.276 276 T C 0.535 175.273 174.700 0.064 0.000 0.912 276 T CA -0.664 61.478 62.100 0.070 0.000 1.116 276 T CB -0.142 68.747 68.868 0.035 0.000 0.895 276 T HN 0.226 nan 8.240 nan 0.000 0.570 277 T N 6.260 120.860 114.554 0.076 0.000 2.855 277 T HA 0.273 4.623 4.350 0.000 0.000 0.290 277 T C 0.292 175.014 174.700 0.036 0.000 0.941 277 T CA -0.392 61.743 62.100 0.058 0.000 1.030 277 T CB -0.321 68.582 68.868 0.059 0.000 0.935 277 T HN 0.583 nan 8.240 nan 0.000 0.564 278 L N 6.454 127.693 121.223 0.026 0.000 2.360 278 L HA 0.329 4.669 4.340 0.000 0.000 0.265 278 L C -2.256 174.622 176.870 0.013 0.000 1.066 278 L CA -2.109 52.742 54.840 0.018 0.000 0.929 278 L CB 0.523 42.590 42.059 0.013 0.000 1.306 278 L HN 0.242 nan 8.230 nan 0.000 0.434 279 P HA 0.128 nan 4.420 nan 0.000 0.271 279 P C -0.311 176.993 177.300 0.006 0.000 1.216 279 P CA 0.200 63.305 63.100 0.009 0.000 0.776 279 P CB 0.683 32.389 31.700 0.009 0.000 0.881 280 D N 0.196 120.598 120.400 0.004 0.000 4.425 280 D HA 0.009 4.650 4.640 0.000 0.000 0.111 280 D C 0.726 177.026 176.300 0.000 0.000 0.401 280 D CA 0.466 54.467 54.000 0.002 0.000 0.580 280 D CB -1.213 39.588 40.800 0.002 0.000 1.642 280 D HN 0.508 nan 8.370 nan 0.000 0.031 281 G N -0.029 108.771 108.800 0.000 0.000 4.073 281 G HA2 0.284 4.244 3.960 0.000 0.000 0.183 281 G HA3 0.284 4.244 3.960 0.000 0.000 0.183 281 G C -0.103 174.797 174.900 -0.001 0.000 0.873 281 G CA 0.181 45.280 45.100 -0.002 0.000 0.937 281 G HN 0.579 nan 8.290 nan 0.000 0.344 282 R N -0.929 119.572 120.500 0.002 0.000 3.139 282 R HA 0.427 4.767 4.340 0.000 0.000 0.287 282 R C -1.400 174.906 176.300 0.011 0.000 0.978 282 R CA -0.996 55.106 56.100 0.004 0.000 0.837 282 R CB 0.801 31.100 30.300 -0.000 0.000 1.330 282 R HN 0.220 nan 8.270 nan 0.000 0.527 283 R N 0.894 121.404 120.500 0.018 0.000 2.265 283 R HA 0.679 5.019 4.340 0.000 0.000 0.314 283 R C -0.914 175.410 176.300 0.041 0.000 1.053 283 R CA 0.316 56.437 56.100 0.035 0.000 0.931 283 R CB 1.277 31.601 30.300 0.039 0.000 1.024 283 R HN 0.692 nan 8.270 nan 0.000 0.457 284 A N 3.882 126.730 122.820 0.048 0.000 2.681 284 A HA 0.687 5.007 4.320 0.000 0.000 0.278 284 A C -1.827 175.757 177.584 -0.001 0.000 1.272 284 A CA -0.744 51.305 52.037 0.020 0.000 0.750 284 A CB 1.235 20.227 19.000 -0.012 0.000 1.351 284 A HN 0.556 nan 8.150 nan 0.000 0.514 285 L N 0.172 121.333 121.223 -0.103 0.000 2.470 285 L HA 0.637 4.977 4.340 0.000 0.000 0.268 285 L C -1.975 174.784 176.870 -0.185 0.000 0.964 285 L CA -0.205 54.479 54.840 -0.260 0.000 0.839 285 L CB 2.140 43.937 42.059 -0.436 0.000 1.276 285 L HN 0.654 nan 8.230 nan 0.000 0.403 286 D N 4.686 124.991 120.400 -0.159 0.000 2.425 286 D HA 0.312 4.952 4.640 0.000 0.000 0.240 286 D C 0.284 176.540 176.300 -0.074 0.000 1.080 286 D CA -0.222 53.724 54.000 -0.090 0.000 0.836 286 D CB 1.481 42.258 40.800 -0.038 0.000 1.125 286 D HN 0.717 nan 8.370 nan 0.000 0.525 287 L N 2.821 123.995 121.223 -0.083 0.000 2.611 287 L HA 0.219 4.559 4.340 0.000 0.000 0.229 287 L C 2.054 178.953 176.870 0.049 0.000 1.137 287 L CA 0.068 54.872 54.840 -0.061 0.000 0.901 287 L CB 0.373 42.312 42.059 -0.200 0.000 1.098 287 L HN 0.440 nan 8.230 nan 0.000 0.456 288 G N -0.038 108.789 108.800 0.046 0.000 2.494 288 G HA2 -0.140 3.820 3.960 0.000 0.000 0.216 288 G HA3 -0.140 3.820 3.960 0.000 0.000 0.216 288 G C 1.489 176.458 174.900 0.116 0.000 1.140 288 G CA 0.043 45.191 45.100 0.079 0.000 0.801 288 G HN 0.248 nan 8.290 nan 0.000 0.536 289 K N -0.366 120.094 120.400 0.100 0.000 2.387 289 K HA 0.268 4.588 4.320 0.000 0.000 0.198 289 K C 1.343 178.011 176.600 0.112 0.000 1.022 289 K CA -0.608 55.739 56.287 0.100 0.000 1.128 289 K CB -0.004 32.536 32.500 0.066 0.000 0.853 289 K HN 0.205 nan 8.250 nan 0.000 0.523 290 F N 1.124 121.043 119.950 -0.052 0.000 2.126 290 F HA -0.197 4.330 4.527 0.000 0.000 0.299 290 F C 1.301 176.978 175.800 -0.205 0.000 1.096 290 F CA 1.819 59.707 58.000 -0.186 0.000 1.255 290 F CB 0.064 38.872 39.000 -0.319 0.000 0.997 290 F HN 0.193 nan 8.300 nan 0.000 0.479 291 H N -0.695 118.407 119.070 0.053 0.000 2.524 291 H HA 0.163 4.719 4.556 0.000 0.000 0.280 291 H C -0.040 175.329 175.328 0.068 0.000 1.018 291 H CA -0.142 55.923 56.048 0.029 0.000 1.165 291 H CB -0.333 29.492 29.762 0.105 0.000 1.411 291 H HN 0.078 nan 8.280 nan 0.000 0.569 292 E N 1.478 121.762 120.200 0.140 0.000 2.257 292 E HA 0.162 4.512 4.350 0.000 0.000 0.278 292 E C -0.247 176.411 176.600 0.096 0.000 1.049 292 E CA 0.090 56.558 56.400 0.113 0.000 0.876 292 E CB 1.363 31.118 29.700 0.092 0.000 1.035 292 E HN 0.400 nan 8.360 nan 0.000 0.419 293 I N 2.091 122.680 120.570 0.033 0.000 2.466 293 I HA 0.299 4.469 4.170 0.000 0.000 0.289 293 I C -0.074 176.018 176.117 -0.041 0.000 1.026 293 I CA -0.788 60.468 61.300 -0.073 0.000 1.078 293 I CB 1.862 39.746 38.000 -0.193 0.000 1.249 293 I HN 0.404 nan 8.210 nan 0.000 0.429 294 A N 6.381 129.190 122.820 -0.019 0.000 2.327 294 A HA 0.680 5.000 4.320 0.000 0.000 0.283 294 A C -0.529 177.058 177.584 0.006 0.000 1.127 294 A CA -0.209 51.841 52.037 0.022 0.000 0.810 294 A CB 1.013 20.051 19.000 0.064 0.000 1.066 294 A HN 0.761 nan 8.150 nan 0.000 0.492 295 Q N -0.221 119.558 119.800 -0.035 0.000 2.379 295 Q HA 0.279 4.619 4.340 0.000 0.000 0.278 295 Q C -1.485 174.394 176.000 -0.202 0.000 1.068 295 Q CA -0.672 55.057 55.803 -0.124 0.000 0.816 295 Q CB 2.287 30.877 28.738 -0.247 0.000 1.387 295 Q HN 0.968 nan 8.270 nan 0.000 0.413 296 H N 2.037 120.945 119.070 -0.271 0.000 2.580 296 H HA 0.239 4.795 4.556 0.000 0.000 0.322 296 H C -1.001 174.000 175.328 -0.544 0.000 1.082 296 H CA -0.087 55.774 56.048 -0.312 0.000 1.383 296 H CB 0.638 30.254 29.762 -0.243 0.000 1.450 296 H HN 0.397 nan 8.280 nan 0.000 0.505 297 H N 4.396 123.022 119.070 -0.739 0.000 2.459 297 H HA 0.148 4.704 4.556 0.000 0.000 0.332 297 H C -0.339 174.508 175.328 -0.801 0.000 1.094 297 H CA -0.674 55.031 56.048 -0.571 0.000 1.224 297 H CB 0.768 30.296 29.762 -0.391 0.000 1.449 297 H HN 0.798 nan 8.280 nan 0.000 0.484 298 H N 1.870 120.875 119.070 -0.109 0.000 2.580 298 H HA 0.085 4.641 4.556 0.000 0.000 0.322 298 H C 0.008 175.264 175.328 -0.119 0.000 1.082 298 H CA -0.571 55.496 56.048 0.031 0.000 1.383 298 H CB 0.282 30.145 29.762 0.167 0.000 1.450 298 H HN 0.540 nan 8.280 nan 0.000 0.505 299 H N 2.281 121.314 119.070 -0.062 0.000 3.192 299 H HA -0.040 4.516 4.556 0.000 0.000 0.295 299 H C 0.347 175.509 175.328 -0.277 0.000 0.943 299 H CA 0.430 56.396 56.048 -0.136 0.000 1.416 299 H CB -0.323 29.422 29.762 -0.028 0.000 1.434 299 H HN 0.575 nan 8.280 nan 0.000 0.565 300 H N 2.691 121.684 119.070 -0.129 0.000 2.544 300 H HA 0.276 4.832 4.556 0.000 0.000 0.365 300 H C 0.704 175.839 175.328 -0.323 0.000 1.268 300 H CA -0.026 55.877 56.048 -0.242 0.000 1.400 300 H CB 0.712 30.423 29.762 -0.085 0.000 1.538 300 H HN 0.703 nan 8.280 nan 0.000 0.597 301 H N 0.000 119.184 119.070 0.190 0.000 2.539 301 H HA 0.000 4.556 4.556 0.000 0.000 0.296 301 H CA 0.000 56.107 56.048 0.099 0.000 1.023 301 H CB 0.000 29.806 29.762 0.073 0.000 1.292 301 H HN 0.000 nan 8.280 nan 0.000 0.496