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_B 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 0.000 176.682 176.600 0.136 0.000 0.988 11 K CA 0.000 56.356 56.287 0.115 0.000 0.838 11 K CB 0.000 32.640 32.500 0.233 0.000 1.064 12 P HA 0.512 nan 4.420 nan 0.000 0.277 12 P C -0.747 176.649 177.300 0.160 0.000 1.240 12 P CA -0.839 62.310 63.100 0.082 0.000 0.798 12 P CB 0.644 32.355 31.700 0.019 0.000 0.979 13 R N 2.008 122.569 120.500 0.103 0.000 2.316 13 R HA 0.194 4.534 4.340 0.000 0.000 0.314 13 R C 1.215 177.570 176.300 0.091 0.000 1.069 13 R CA -0.090 56.068 56.100 0.097 0.000 0.959 13 R CB 0.447 30.765 30.300 0.030 0.000 0.987 13 R HN 0.577 nan 8.270 nan 0.000 0.446 14 I N 2.713 123.367 120.570 0.141 0.000 2.233 14 I HA -0.161 4.009 4.170 0.000 0.000 0.243 14 I C 0.769 176.902 176.117 0.028 0.000 1.093 14 I CA 1.278 62.624 61.300 0.078 0.000 1.380 14 I CB 0.150 38.206 38.000 0.093 0.000 1.067 14 I HN 0.312 nan 8.210 nan 0.000 0.413 15 L N 1.229 122.454 121.223 0.004 0.000 2.322 15 L HA 0.331 4.671 4.340 0.000 0.000 0.281 15 L C -0.189 176.646 176.870 -0.059 0.000 1.014 15 L CA -0.709 54.113 54.840 -0.030 0.000 0.815 15 L CB 1.187 43.216 42.059 -0.049 0.000 1.247 15 L HN 0.121 nan 8.230 nan 0.000 0.421 16 N N 0.510 119.168 118.700 -0.071 0.000 2.263 16 N HA 0.061 4.801 4.740 0.000 0.000 0.239 16 N C 0.912 176.308 175.510 -0.189 0.000 1.317 16 N CA -0.109 52.883 53.050 -0.097 0.000 0.909 16 N CB 0.776 39.217 38.487 -0.077 0.000 1.171 16 N HN 0.513 nan 8.380 nan 0.000 0.492 17 S N -0.022 115.538 115.700 -0.233 0.000 2.423 17 S HA -0.108 4.362 4.470 0.000 0.000 0.231 17 S C 0.842 175.057 174.600 -0.641 0.000 1.014 17 S CA 0.820 58.739 58.200 -0.469 0.000 0.965 17 S CB -0.211 62.778 63.200 -0.352 0.000 0.785 17 S HN 0.599 nan 8.310 nan 0.000 0.495 18 D N 0.176 120.382 120.400 -0.324 0.000 2.336 18 D HA 0.140 4.780 4.640 0.000 0.000 0.229 18 D C 1.151 177.337 176.300 -0.191 0.000 1.061 18 D CA 0.724 54.589 54.000 -0.226 0.000 0.875 18 D CB -0.451 40.299 40.800 -0.084 0.000 0.904 18 D HN 0.395 nan 8.370 nan 0.000 0.525 19 G N 1.031 109.694 108.800 -0.227 0.000 2.143 19 G HA2 -0.283 3.677 3.960 0.000 0.000 0.248 19 G HA3 -0.283 3.677 3.960 0.000 0.000 0.248 19 G C 0.250 175.113 174.900 -0.063 0.000 0.991 19 G CA 0.381 45.398 45.100 -0.138 0.000 0.689 19 G HN 0.703 nan 8.290 nan 0.000 0.522 20 S N -0.539 115.124 115.700 -0.062 0.000 2.525 20 S HA 0.712 5.182 4.470 0.000 0.000 0.278 20 S C 0.380 174.969 174.600 -0.019 0.000 1.234 20 S CA 0.410 58.594 58.200 -0.028 0.000 1.058 20 S CB 2.032 65.218 63.200 -0.024 0.000 0.983 20 S HN 1.454 nan 8.310 nan 0.000 0.495 21 S N 1.525 117.225 115.700 0.000 0.000 2.533 21 S HA 0.137 4.607 4.470 0.000 0.000 0.282 21 S C 0.658 175.260 174.600 0.003 0.000 1.304 21 S CA -0.509 57.697 58.200 0.010 0.000 1.063 21 S CB -0.177 63.037 63.200 0.023 0.000 0.881 21 S HN 0.792 nan 8.310 nan 0.000 0.493 22 N N 3.776 122.478 118.700 0.005 0.000 2.268 22 N HA 0.195 4.935 4.740 0.000 0.000 0.204 22 N C -0.407 175.105 175.510 0.004 0.000 1.124 22 N CA -0.156 52.895 53.050 0.002 0.000 0.838 22 N CB -0.127 38.361 38.487 0.002 0.000 0.994 22 N HN 0.541 nan 8.380 nan 0.000 0.489 23 I N 1.254 121.828 120.570 0.008 0.000 2.441 23 I HA 0.092 4.262 4.170 0.000 0.000 0.287 23 I C 0.591 176.709 176.117 0.002 0.000 1.049 23 I CA -0.045 61.259 61.300 0.007 0.000 1.381 23 I CB 0.520 38.529 38.000 0.016 0.000 1.409 23 I HN -0.043 nan 8.210 nan 0.000 0.523 24 T N 7.647 122.200 114.554 -0.001 0.000 2.913 24 T HA 0.343 4.693 4.350 0.000 0.000 0.297 24 T C 0.520 175.218 174.700 -0.004 0.000 1.029 24 T CA -0.509 61.589 62.100 -0.003 0.000 1.104 24 T CB 0.718 69.584 68.868 -0.005 0.000 0.964 24 T HN 0.423 nan 8.240 nan 0.000 0.532 25 R N 1.612 122.108 120.500 -0.007 0.000 2.668 25 R HA 0.552 4.892 4.340 0.000 0.000 0.279 25 R C -0.703 175.591 176.300 -0.009 0.000 0.976 25 R CA -0.893 55.202 56.100 -0.008 0.000 0.978 25 R CB 1.264 31.558 30.300 -0.011 0.000 1.133 25 R HN 0.472 nan 8.270 nan 0.000 0.484 26 L N 2.095 123.312 121.223 -0.009 0.000 2.257 26 L HA 0.357 4.697 4.340 0.000 0.000 0.290 26 L C 0.931 177.795 176.870 -0.011 0.000 1.044 26 L CA -0.230 54.604 54.840 -0.009 0.000 0.810 26 L CB 1.194 43.248 42.059 -0.008 0.000 1.193 26 L HN 0.925 nan 8.230 nan 0.000 0.425 27 G N 3.212 112.005 108.800 -0.011 0.000 2.990 27 G HA2 -0.267 3.693 3.960 0.000 0.000 0.424 27 G HA3 -0.267 3.693 3.960 0.000 0.000 0.424 27 G C -0.179 174.713 174.900 -0.014 0.000 1.484 27 G CA -0.750 44.343 45.100 -0.012 0.000 0.986 27 G HN 0.533 nan 8.290 nan 0.000 0.557 28 L N 0.379 121.594 121.223 -0.014 0.000 2.483 28 L HA 0.502 4.842 4.340 0.000 0.000 0.276 28 L C 0.914 177.773 176.870 -0.019 0.000 1.213 28 L CA 0.646 55.476 54.840 -0.016 0.000 0.843 28 L CB 0.455 42.505 42.059 -0.015 0.000 1.107 28 L HN 0.829 nan 8.230 nan 0.000 0.487 29 E N 2.587 122.774 120.200 -0.022 0.000 3.080 29 E HA 0.105 4.455 4.350 0.000 0.000 0.254 29 E C -1.388 175.192 176.600 -0.032 0.000 1.198 29 E CA -0.449 55.935 56.400 -0.027 0.000 0.524 29 E CB 0.378 30.063 29.700 -0.024 0.000 0.965 29 E HN 0.526 nan 8.360 nan 0.000 0.519 30 K N 1.888 122.265 120.400 -0.038 0.000 10.744 30 K HA 0.014 4.334 4.320 0.000 0.000 1.171 30 K C -2.365 174.208 176.600 -0.045 0.000 2.267 30 K CA 0.770 57.028 56.287 -0.047 0.000 0.783 30 K CB -0.011 32.463 32.500 -0.044 0.000 1.312 30 K HN 0.640 nan 8.250 nan 0.000 0.444 31 R N 1.210 121.675 120.500 -0.059 0.000 4.498 31 R HA 0.537 4.877 4.340 0.000 0.000 0.244 31 R C -0.863 175.388 176.300 -0.082 0.000 0.975 31 R CA -0.715 55.359 56.100 -0.043 0.000 1.233 31 R CB 0.059 30.347 30.300 -0.021 0.000 1.221 31 R HN 0.997 nan 8.270 nan 0.000 0.619 32 G N 0.916 109.693 108.800 -0.037 0.000 2.667 32 G HA2 0.546 4.506 3.960 0.000 0.000 0.310 32 G HA3 0.546 4.506 3.960 0.000 0.000 0.310 32 G C -0.011 174.993 174.900 0.173 0.000 1.259 32 G CA -0.683 44.350 45.100 -0.112 0.000 1.019 32 G HN 0.839 nan 8.290 nan 0.000 0.496 33 W N -1.201 120.147 121.300 0.080 0.000 2.678 33 W HA 0.198 4.858 4.660 0.000 0.000 0.282 33 W C 1.594 178.230 176.519 0.194 0.000 1.137 33 W CA -0.218 57.202 57.345 0.126 0.000 1.515 33 W CB -0.222 29.287 29.460 0.083 0.000 1.101 33 W HN 0.329 nan 8.180 nan 0.000 0.564 34 L N 2.384 124.014 121.223 0.678 0.000 2.642 34 L HA -0.119 4.221 4.340 0.000 0.000 0.236 34 L C 1.723 178.719 176.870 0.210 0.000 1.169 34 L CA 1.857 56.733 54.840 0.060 0.000 0.851 34 L CB -0.902 40.930 42.059 -0.377 0.000 0.968 34 L HN 0.140 nan 8.230 nan 0.000 0.453 35 D N -1.914 118.755 120.400 0.448 0.000 2.725 35 D HA -0.111 4.529 4.640 0.000 0.000 0.269 35 D C 1.184 177.823 176.300 0.565 0.000 1.018 35 D CA 0.460 54.742 54.000 0.470 0.000 0.956 35 D CB 0.373 41.394 40.800 0.368 0.000 1.141 35 D HN 0.213 nan 8.370 nan 0.000 0.478 36 D N 0.118 120.782 120.400 0.440 0.000 2.095 36 D HA -0.172 4.468 4.640 0.000 0.000 0.192 36 D C 1.746 178.265 176.300 0.364 0.000 0.990 36 D CA 0.993 55.204 54.000 0.352 0.000 0.836 36 D CB -0.723 40.259 40.800 0.303 0.000 0.979 36 D HN 0.295 nan 8.370 nan 0.000 0.447 37 H N -1.121 118.129 119.070 0.301 0.000 2.571 37 H HA -0.100 4.456 4.556 0.000 0.000 0.283 37 H C 0.281 175.713 175.328 0.172 0.000 1.075 37 H CA 0.720 56.898 56.048 0.216 0.000 1.191 37 H CB -0.073 29.816 29.762 0.212 0.000 1.309 37 H HN 0.260 nan 8.280 nan 0.000 0.628 38 Y N -2.217 118.163 120.300 0.134 0.000 2.437 38 Y HA 0.069 4.619 4.550 0.000 0.000 0.266 38 Y C 1.440 177.236 175.900 -0.173 0.000 1.077 38 Y CA -0.185 57.900 58.100 -0.025 0.000 1.235 38 Y CB 0.628 39.044 38.460 -0.075 0.000 1.303 38 Y HN 0.249 nan 8.280 nan 0.000 0.536 39 H N -0.585 118.557 119.070 0.119 0.000 2.315 39 H HA -0.017 4.539 4.556 0.000 0.000 0.318 39 H C 1.632 176.960 175.328 0.001 0.000 1.068 39 H CA 1.447 57.528 56.048 0.056 0.000 1.465 39 H CB -0.337 29.464 29.762 0.066 0.000 1.475 39 H HN 0.138 nan 8.280 nan 0.000 0.597 40 D N 0.947 121.441 120.400 0.156 0.000 2.220 40 D HA -0.187 4.453 4.640 0.000 0.000 0.198 40 D C 1.582 177.891 176.300 0.016 0.000 1.001 40 D CA 1.227 55.266 54.000 0.065 0.000 0.875 40 D CB -0.438 40.393 40.800 0.052 0.000 0.921 40 D HN 0.363 nan 8.370 nan 0.000 0.454 41 L N -0.997 120.211 121.223 -0.025 0.000 2.463 41 L HA 0.211 4.551 4.340 0.000 0.000 0.219 41 L C 1.573 178.408 176.870 -0.058 0.000 1.088 41 L CA 0.229 55.062 54.840 -0.012 0.000 0.849 41 L CB 0.249 42.232 42.059 -0.127 0.000 1.012 41 L HN 0.059 nan 8.230 nan 0.000 0.468 42 L N -1.772 119.340 121.223 -0.186 0.000 3.069 42 L HA 0.187 4.527 4.340 0.000 0.000 0.271 42 L C 1.200 177.920 176.870 -0.251 0.000 1.201 42 L CA 0.124 54.772 54.840 -0.319 0.000 1.015 42 L CB 0.516 42.370 42.059 -0.342 0.000 1.371 42 L HN 0.012 nan 8.230 nan 0.000 0.574 43 T N -0.255 114.215 114.554 -0.141 0.000 3.000 43 T HA 0.086 4.436 4.350 0.000 0.000 0.248 43 T C 0.787 175.429 174.700 -0.098 0.000 1.034 43 T CA 0.100 62.148 62.100 -0.087 0.000 1.060 43 T CB 0.607 69.485 68.868 0.017 0.000 0.983 43 T HN 0.139 nan 8.240 nan 0.000 0.482 44 V N 2.518 122.378 119.914 -0.091 0.000 2.686 44 V HA 0.572 4.692 4.120 0.000 0.000 0.295 44 V C 0.541 176.554 176.094 -0.135 0.000 1.055 44 V CA -1.604 60.658 62.300 -0.064 0.000 1.050 44 V CB 0.667 32.486 31.823 -0.007 0.000 0.984 44 V HN 0.408 nan 8.190 nan 0.000 0.482 45 S N 2.892 118.548 115.700 -0.074 0.000 2.559 45 S HA 0.011 4.481 4.470 0.000 0.000 0.282 45 S C 0.555 175.135 174.600 -0.033 0.000 1.336 45 S CA 0.288 58.453 58.200 -0.060 0.000 1.037 45 S CB -0.153 63.080 63.200 0.055 0.000 0.853 45 S HN 0.871 nan 8.310 nan 0.000 0.523 46 W N 1.952 123.284 121.300 0.053 0.000 2.301 46 W HA -0.006 4.654 4.660 0.000 0.000 0.325 46 W C -0.820 175.791 176.519 0.153 0.000 1.250 46 W CA 1.831 59.248 57.345 0.120 0.000 1.261 46 W CB -2.332 27.168 29.460 0.066 0.000 1.157 46 W HN 0.587 nan 8.180 nan 0.000 0.473 47 P HA -0.243 nan 4.420 nan 0.000 0.217 47 P C 1.706 179.096 177.300 0.150 0.000 1.158 47 P CA 2.495 65.713 63.100 0.198 0.000 0.887 47 P CB -0.262 31.523 31.700 0.142 0.000 0.792 48 V N -1.271 118.719 119.914 0.126 0.000 2.295 48 V HA -0.247 3.873 4.120 0.000 0.000 0.246 48 V C 2.166 178.313 176.094 0.088 0.000 1.049 48 V CA 1.796 64.145 62.300 0.082 0.000 1.024 48 V CB -1.390 30.466 31.823 0.056 0.000 0.648 48 V HN 0.016 nan 8.190 nan 0.000 0.447 49 F N 0.856 120.784 119.950 -0.037 0.000 2.091 49 F HA -0.250 4.278 4.527 0.000 0.000 0.299 49 F C 2.154 177.959 175.800 0.008 0.000 1.103 49 F CA 1.848 59.811 58.000 -0.062 0.000 1.228 49 F CB -0.382 38.527 39.000 -0.151 0.000 0.984 49 F HN 0.063 nan 8.300 nan 0.000 0.477 50 I N -0.543 120.073 120.570 0.076 0.000 2.208 50 I HA -0.368 3.802 4.170 0.000 0.000 0.245 50 I C 2.250 178.319 176.117 -0.080 0.000 1.097 50 I CA 1.807 63.102 61.300 -0.008 0.000 1.363 50 I CB -1.015 37.060 38.000 0.126 0.000 1.051 50 I HN 0.187 nan 8.210 nan 0.000 0.413 51 T N 1.434 115.970 114.554 -0.030 0.000 2.643 51 T HA -0.137 4.213 4.350 0.000 0.000 0.264 51 T C 1.919 176.579 174.700 -0.067 0.000 1.045 51 T CA 1.337 63.424 62.100 -0.022 0.000 1.155 51 T CB -0.464 68.407 68.868 0.007 0.000 0.863 51 T HN 0.236 nan 8.240 nan 0.000 0.420 52 L N 0.687 121.840 121.223 -0.116 0.000 2.263 52 L HA -0.067 4.273 4.340 0.000 0.000 0.216 52 L C 2.320 179.076 176.870 -0.191 0.000 1.111 52 L CA 1.092 55.846 54.840 -0.144 0.000 0.773 52 L CB -0.573 41.387 42.059 -0.166 0.000 0.906 52 L HN 0.355 nan 8.230 nan 0.000 0.439 53 I N -2.139 118.265 120.570 -0.277 0.000 2.927 53 I HA -0.122 4.048 4.170 0.000 0.000 0.268 53 I C 2.208 178.295 176.117 -0.050 0.000 1.153 53 I CA 0.711 61.878 61.300 -0.221 0.000 1.459 53 I CB 0.102 37.877 38.000 -0.375 0.000 1.149 53 I HN 0.017 nan 8.210 nan 0.000 0.443 54 T N 1.088 115.617 114.554 -0.042 0.000 2.788 54 T HA -0.053 4.297 4.350 0.000 0.000 0.268 54 T C 1.691 176.470 174.700 0.132 0.000 1.044 54 T CA 1.511 63.644 62.100 0.055 0.000 1.139 54 T CB -0.664 68.226 68.868 0.037 0.000 0.867 54 T HN 0.634 nan 8.240 nan 0.000 0.454 55 G N 1.299 110.140 108.800 0.069 0.000 2.404 55 G HA2 -0.114 3.846 3.960 0.000 0.000 0.215 55 G HA3 -0.114 3.846 3.960 0.000 0.000 0.215 55 G C 1.508 176.466 174.900 0.096 0.000 1.174 55 G CA 0.609 45.756 45.100 0.079 0.000 0.780 55 G HN 0.408 nan 8.290 nan 0.000 0.537 56 L N -0.424 120.841 121.223 0.070 0.000 2.042 56 L HA -0.057 4.283 4.340 0.000 0.000 0.210 56 L C 2.496 179.447 176.870 0.135 0.000 1.076 56 L CA 1.808 56.695 54.840 0.077 0.000 0.749 56 L CB -0.799 41.286 42.059 0.043 0.000 0.893 56 L HN 0.335 nan 8.230 nan 0.000 0.432 57 Y N -0.322 119.998 120.300 0.035 0.000 2.114 57 Y HA -0.284 4.266 4.550 0.000 0.000 0.282 57 Y C 2.190 178.155 175.900 0.109 0.000 1.165 57 Y CA 2.285 60.420 58.100 0.058 0.000 1.148 57 Y CB -0.301 38.185 38.460 0.043 0.000 0.972 57 Y HN 0.216 nan 8.280 nan 0.000 0.504 58 L N -0.637 120.700 121.223 0.191 0.000 2.072 58 L HA -0.112 4.228 4.340 0.000 0.000 0.205 58 L C 2.345 179.336 176.870 0.201 0.000 1.079 58 L CA 1.170 56.136 54.840 0.209 0.000 0.752 58 L CB -0.908 41.323 42.059 0.286 0.000 0.906 58 L HN 0.244 nan 8.230 nan 0.000 0.436 59 V N -4.684 115.316 119.914 0.143 0.000 3.444 59 V HA -0.066 4.054 4.120 0.000 0.000 0.271 59 V C 1.738 177.887 176.094 0.091 0.000 1.188 59 V CA 1.521 63.891 62.300 0.118 0.000 1.168 59 V CB -0.896 30.970 31.823 0.072 0.000 0.810 59 V HN 0.360 nan 8.190 nan 0.000 0.500 60 T N -0.061 114.540 114.554 0.079 0.000 3.033 60 T HA 0.074 4.424 4.350 0.000 0.000 0.248 60 T C 1.813 176.594 174.700 0.135 0.000 1.040 60 T CA 0.790 62.930 62.100 0.068 0.000 1.133 60 T CB -0.233 68.680 68.868 0.075 0.000 0.895 60 T HN 0.445 nan 8.240 nan 0.000 0.465 61 N N 1.989 120.733 118.700 0.074 0.000 2.039 61 N HA -0.023 4.717 4.740 0.000 0.000 0.193 61 N C 2.263 177.922 175.510 0.248 0.000 1.044 61 N CA 1.536 54.608 53.050 0.036 0.000 0.847 61 N CB -0.619 37.679 38.487 -0.314 0.000 1.030 61 N HN 0.356 nan 8.380 nan 0.000 0.422 62 A N 1.518 124.603 122.820 0.442 0.000 1.971 62 A HA -0.166 4.154 4.320 0.000 0.000 0.222 62 A C 2.425 180.317 177.584 0.514 0.000 1.182 62 A CA 1.260 53.722 52.037 0.709 0.000 0.649 62 A CB -0.786 18.565 19.000 0.585 0.000 0.818 62 A HN 0.264 nan 8.150 nan 0.000 0.458 63 L N -2.721 118.645 121.223 0.240 0.000 2.007 63 L HA -0.068 4.272 4.340 0.000 0.000 0.205 63 L C 2.456 179.358 176.870 0.054 0.000 1.073 63 L CA 1.323 56.206 54.840 0.070 0.000 0.744 63 L CB -0.653 41.349 42.059 -0.095 0.000 0.898 63 L HN 0.392 nan 8.230 nan 0.000 0.435 64 F N 0.250 120.215 119.950 0.025 0.000 2.236 64 F HA -0.295 4.232 4.527 0.000 0.000 0.302 64 F C 2.525 178.309 175.800 -0.027 0.000 1.073 64 F CA 0.951 58.882 58.000 -0.116 0.000 1.336 64 F CB -0.268 38.650 39.000 -0.136 0.000 1.040 64 F HN 0.086 nan 8.300 nan 0.000 0.507 65 A N 0.173 123.240 122.820 0.411 0.000 1.873 65 A HA -0.129 4.191 4.320 0.000 0.000 0.215 65 A C 2.171 180.042 177.584 0.478 0.000 1.186 65 A CA 1.268 53.600 52.037 0.492 0.000 0.616 65 A CB -0.971 18.198 19.000 0.281 0.000 0.823 65 A HN 0.352 nan 8.150 nan 0.000 0.442 66 L N -0.631 120.858 121.223 0.444 0.000 2.012 66 L HA -0.241 4.099 4.340 0.000 0.000 0.210 66 L C 3.133 180.096 176.870 0.155 0.000 1.073 66 L CA 1.212 56.204 54.840 0.254 0.000 0.748 66 L CB -0.664 41.454 42.059 0.098 0.000 0.891 66 L HN 0.454 nan 8.230 nan 0.000 0.431 67 A N -0.745 122.120 122.820 0.075 0.000 1.948 67 A HA -0.260 4.060 4.320 0.000 0.000 0.220 67 A C 2.046 179.660 177.584 0.049 0.000 1.177 67 A CA 1.646 53.678 52.037 -0.008 0.000 0.636 67 A CB -0.876 18.048 19.000 -0.127 0.000 0.815 67 A HN 0.415 nan 8.150 nan 0.000 0.449 68 Y N -0.302 120.104 120.300 0.177 0.000 2.109 68 Y HA -0.103 4.447 4.550 0.000 0.000 0.285 68 Y C 2.272 178.221 175.900 0.082 0.000 1.131 68 Y CA 1.213 59.392 58.100 0.131 0.000 1.121 68 Y CB -0.305 38.238 38.460 0.139 0.000 0.987 68 Y HN 0.149 nan 8.280 nan 0.000 0.495 69 L N -0.445 120.949 121.223 0.285 0.000 2.261 69 L HA -0.240 4.100 4.340 0.000 0.000 0.216 69 L C 2.414 179.356 176.870 0.121 0.000 1.114 69 L CA 0.832 55.778 54.840 0.175 0.000 0.777 69 L CB -0.701 41.473 42.059 0.191 0.000 0.910 69 L HN 0.228 nan 8.230 nan 0.000 0.440 70 A N -1.784 121.105 122.820 0.115 0.000 2.239 70 A HA -0.111 4.209 4.320 0.000 0.000 0.209 70 A C 2.069 179.691 177.584 0.063 0.000 1.171 70 A CA 0.866 52.945 52.037 0.069 0.000 0.768 70 A CB -0.680 18.348 19.000 0.046 0.000 0.790 70 A HN 0.542 nan 8.150 nan 0.000 0.478 71 C N -1.768 117.584 119.300 0.086 0.000 2.926 71 C HA 0.542 5.003 4.460 0.000 0.000 0.272 71 C C 1.585 176.608 174.990 0.054 0.000 1.249 71 C CA 0.416 59.477 59.018 0.073 0.000 1.691 71 C CB -1.119 26.682 27.740 0.102 0.000 1.983 71 C HN 1.004 nan 8.230 nan 0.000 0.615 72 G N 1.170 110.002 108.800 0.053 0.000 2.378 72 G HA2 -0.134 3.826 3.960 0.000 0.000 0.198 72 G HA3 -0.134 3.826 3.960 0.000 0.000 0.198 72 G C -0.979 173.935 174.900 0.024 0.000 1.223 72 G CA -0.073 45.047 45.100 0.034 0.000 1.088 72 G HN 0.179 nan 8.290 nan 0.000 0.530 73 D N 0.657 121.061 120.400 0.007 0.000 2.519 73 D HA 0.330 4.970 4.640 0.000 0.000 0.238 73 D C 1.915 178.194 176.300 -0.035 0.000 1.192 73 D CA 0.532 54.526 54.000 -0.011 0.000 0.835 73 D CB 0.912 41.707 40.800 -0.009 0.000 0.975 73 D HN 0.606 nan 8.370 nan 0.000 0.490 74 V N 0.382 120.275 119.914 -0.035 0.000 2.215 74 V HA -0.225 3.895 4.120 0.000 0.000 0.246 74 V C 0.889 176.893 176.094 -0.149 0.000 1.047 74 V CA 1.151 63.412 62.300 -0.064 0.000 0.999 74 V CB -0.251 31.555 31.823 -0.028 0.000 0.635 74 V HN 0.225 nan 8.190 nan 0.000 0.450 75 I N 1.389 121.798 120.570 -0.269 0.000 3.089 75 I HA -0.113 4.057 4.170 0.000 0.000 0.321 75 I C 0.601 176.562 176.117 -0.260 0.000 1.222 75 I CA 0.770 61.801 61.300 -0.448 0.000 1.452 75 I CB -0.343 37.272 38.000 -0.640 0.000 1.321 75 I HN 0.493 nan 8.210 nan 0.000 0.539 76 E N 5.757 125.821 120.200 -0.228 0.000 2.289 76 E HA 0.086 4.436 4.350 0.000 0.000 0.278 76 E C 0.314 176.857 176.600 -0.094 0.000 1.032 76 E CA -0.155 56.173 56.400 -0.120 0.000 0.854 76 E CB 0.514 30.166 29.700 -0.080 0.000 1.046 76 E HN 0.587 nan 8.360 nan 0.000 0.409 77 N N 0.397 119.061 118.700 -0.060 0.000 2.948 77 N HA -0.205 4.535 4.740 0.000 0.000 0.239 77 N C -0.961 174.529 175.510 -0.033 0.000 0.954 77 N CA 1.008 54.036 53.050 -0.036 0.000 0.941 77 N CB -1.095 37.379 38.487 -0.021 0.000 1.101 77 N HN 0.464 nan 8.380 nan 0.000 0.579 78 A N -0.214 122.573 122.820 -0.056 0.000 2.378 78 A HA 0.774 5.094 4.320 0.000 0.000 0.293 78 A C 0.538 178.110 177.584 -0.020 0.000 1.250 78 A CA -0.247 51.767 52.037 -0.038 0.000 0.915 78 A CB 0.893 19.843 19.000 -0.083 0.000 1.402 78 A HN 0.200 nan 8.150 nan 0.000 0.502 79 R N -0.615 119.884 120.500 -0.002 0.000 2.643 79 R HA 0.457 4.797 4.340 0.000 0.000 0.272 79 R C -2.645 173.659 176.300 0.008 0.000 0.995 79 R CA -1.677 54.427 56.100 0.007 0.000 1.032 79 R CB 0.685 30.999 30.300 0.023 0.000 1.126 79 R HN 0.410 nan 8.270 nan 0.000 0.505 80 P HA 0.067 nan 4.420 nan 0.000 0.270 80 P C 0.254 177.571 177.300 0.029 0.000 1.242 80 P CA 0.561 63.669 63.100 0.014 0.000 0.768 80 P CB 0.752 32.459 31.700 0.011 0.000 0.820 81 G N 2.759 111.582 108.800 0.038 0.000 2.205 81 G HA2 -0.320 3.640 3.960 0.000 0.000 0.269 81 G HA3 -0.320 3.640 3.960 0.000 0.000 0.269 81 G C 0.618 175.569 174.900 0.086 0.000 0.977 81 G CA 0.475 45.611 45.100 0.060 0.000 0.652 81 G HN 0.703 nan 8.290 nan 0.000 0.539 82 S N -0.172 115.573 115.700 0.074 0.000 2.443 82 S HA 0.398 4.868 4.470 0.000 0.000 0.284 82 S C 1.137 175.812 174.600 0.125 0.000 1.206 82 S CA 0.234 58.487 58.200 0.089 0.000 1.074 82 S CB -0.079 63.154 63.200 0.056 0.000 0.963 82 S HN 0.700 nan 8.310 nan 0.000 0.501 83 F N 4.679 124.634 119.950 0.010 0.000 2.293 83 F HA 0.023 4.550 4.527 0.000 0.000 0.300 83 F C 1.802 177.593 175.800 -0.015 0.000 1.086 83 F CA 1.198 59.209 58.000 0.018 0.000 1.375 83 F CB -0.302 38.694 39.000 -0.006 0.000 1.045 83 F HN 0.549 nan 8.300 nan 0.000 0.516 84 T N 0.112 114.600 114.554 -0.110 0.000 3.406 84 T HA 0.081 4.431 4.350 0.000 0.000 0.244 84 T C 0.086 174.683 174.700 -0.172 0.000 0.949 84 T CA 0.548 62.462 62.100 -0.311 0.000 0.926 84 T CB -0.282 68.496 68.868 -0.150 0.000 1.089 84 T HN 0.241 nan 8.240 nan 0.000 0.604 85 D N -0.231 120.107 120.400 -0.103 0.000 2.204 85 D HA 0.308 4.948 4.640 0.000 0.000 0.337 85 D C 1.815 178.144 176.300 0.048 0.000 1.054 85 D CA 0.067 54.099 54.000 0.053 0.000 0.869 85 D CB 0.032 40.861 40.800 0.049 0.000 1.548 85 D HN 0.303 nan 8.370 nan 0.000 0.530 86 A N -0.059 122.748 122.820 -0.023 0.000 1.956 86 A HA 0.098 4.418 4.320 0.000 0.000 0.212 86 A C 1.812 179.429 177.584 0.055 0.000 1.188 86 A CA 0.316 52.385 52.037 0.052 0.000 0.675 86 A CB -0.706 18.378 19.000 0.140 0.000 0.845 86 A HN 0.209 nan 8.150 nan 0.000 0.455 87 F N 0.300 119.999 119.950 -0.418 0.000 2.095 87 F HA -0.190 4.337 4.527 0.000 0.000 0.298 87 F C 1.850 177.554 175.800 -0.160 0.000 1.104 87 F CA 1.811 59.501 58.000 -0.515 0.000 1.232 87 F CB -0.434 37.923 39.000 -1.071 0.000 0.987 87 F HN 0.250 nan 8.300 nan 0.000 0.475 88 F N -1.388 118.528 119.950 -0.057 0.000 2.234 88 F HA -0.164 4.363 4.527 0.000 0.000 0.299 88 F C 2.237 177.991 175.800 -0.077 0.000 1.087 88 F CA 0.481 58.432 58.000 -0.082 0.000 1.340 88 F CB -0.537 38.510 39.000 0.078 0.000 1.031 88 F HN 0.106 nan 8.300 nan 0.000 0.500 89 F N 0.404 120.361 119.950 0.011 0.000 2.186 89 F HA -0.201 4.326 4.527 0.000 0.000 0.299 89 F C 2.544 178.283 175.800 -0.101 0.000 1.090 89 F CA 1.472 59.422 58.000 -0.083 0.000 1.307 89 F CB -0.722 38.138 39.000 -0.234 0.000 1.019 89 F HN -0.126 nan 8.300 nan 0.000 0.489 90 S N -0.280 115.350 115.700 -0.116 0.000 2.345 90 S HA -0.146 4.324 4.470 0.000 0.000 0.220 90 S C 2.139 176.550 174.600 -0.316 0.000 1.031 90 S CA 1.608 59.706 58.200 -0.171 0.000 0.996 90 S CB -0.846 62.339 63.200 -0.025 0.000 0.882 90 S HN 0.173 nan 8.310 nan 0.000 0.445 91 V N 1.676 121.377 119.914 -0.355 0.000 2.546 91 V HA -0.188 3.932 4.120 0.000 0.000 0.254 91 V C 2.457 178.447 176.094 -0.173 0.000 1.076 91 V CA 2.050 64.178 62.300 -0.286 0.000 1.087 91 V CB -0.762 30.908 31.823 -0.255 0.000 0.674 91 V HN 0.570 nan 8.190 nan 0.000 0.470 92 Q N -1.558 118.121 119.800 -0.202 0.000 2.376 92 Q HA -0.046 4.294 4.340 0.000 0.000 0.206 92 Q C 2.242 178.047 176.000 -0.325 0.000 0.921 92 Q CA 1.241 56.926 55.803 -0.197 0.000 0.911 92 Q CB 0.190 28.876 28.738 -0.086 0.000 1.032 92 Q HN 0.577 nan 8.270 nan 0.000 0.510 93 T N 0.591 114.865 114.554 -0.467 0.000 2.901 93 T HA 0.007 4.357 4.350 0.000 0.000 0.252 93 T C 1.682 176.198 174.700 -0.307 0.000 1.035 93 T CA 0.481 62.294 62.100 -0.479 0.000 1.142 93 T CB 0.041 68.486 68.868 -0.705 0.000 0.869 93 T HN 0.204 nan 8.240 nan 0.000 0.442 94 M N 1.378 120.808 119.600 -0.284 0.000 2.067 94 M HA 0.028 4.508 4.480 0.000 0.000 0.260 94 M C 2.137 178.368 176.300 -0.115 0.000 1.069 94 M CA 1.694 56.870 55.300 -0.206 0.000 1.117 94 M CB -0.244 32.230 32.600 -0.210 0.000 1.334 94 M HN 0.209 nan 8.290 nan 0.000 0.407 95 A N 0.358 123.127 122.820 -0.085 0.000 2.264 95 A HA -0.032 4.288 4.320 0.000 0.000 0.207 95 A C 1.123 178.657 177.584 -0.084 0.000 1.196 95 A CA 1.401 53.420 52.037 -0.031 0.000 0.778 95 A CB -1.588 17.416 19.000 0.007 0.000 0.779 95 A HN 0.886 nan 8.150 nan 0.000 0.483 96 T N -3.581 110.899 114.554 -0.123 0.000 4.093 96 T HA -0.266 4.084 4.350 0.000 0.000 0.334 96 T C 0.851 175.457 174.700 -0.156 0.000 0.773 96 T CA 1.491 63.512 62.100 -0.132 0.000 1.900 96 T CB -2.840 65.972 68.868 -0.094 0.000 1.911 96 T HN 0.543 nan 8.240 nan 0.000 0.844 97 I N 1.125 121.576 120.570 -0.199 0.000 2.141 97 I HA 0.202 4.372 4.170 0.000 0.000 0.236 97 I C 2.288 178.221 176.117 -0.307 0.000 1.071 97 I CA 0.895 62.023 61.300 -0.285 0.000 1.345 97 I CB -1.162 36.612 38.000 -0.377 0.000 1.066 97 I HN 0.828 nan 8.210 nan 0.000 0.406 98 G N 0.803 109.439 108.800 -0.273 0.000 2.374 98 G HA2 -0.283 3.677 3.960 0.000 0.000 0.289 98 G HA3 -0.283 3.677 3.960 0.000 0.000 0.289 98 G C 0.188 175.011 174.900 -0.127 0.000 1.004 98 G CA 0.179 45.171 45.100 -0.179 0.000 1.292 98 G HN 0.391 nan 8.290 nan 0.000 0.502 99 Y N -0.077 120.195 120.300 -0.046 0.000 2.315 99 Y HA 0.066 4.616 4.550 0.000 0.000 0.288 99 Y C 2.781 178.676 175.900 -0.008 0.000 1.154 99 Y CA 1.895 59.980 58.100 -0.025 0.000 1.229 99 Y CB 0.110 38.556 38.460 -0.023 0.000 0.980 99 Y HN 1.284 nan 8.280 nan 0.000 0.540 100 G N -0.655 108.235 108.800 0.150 0.000 2.358 100 G HA2 -0.442 3.518 3.960 0.000 0.000 0.224 100 G HA3 -0.442 3.518 3.960 0.000 0.000 0.224 100 G C 1.157 176.121 174.900 0.106 0.000 1.073 100 G CA 0.542 45.704 45.100 0.104 0.000 0.635 100 G HN 0.289 nan 8.290 nan 0.000 0.509 101 K N 0.891 121.359 120.400 0.113 0.000 2.442 101 K HA 0.216 4.536 4.320 0.000 0.000 0.199 101 K C 1.624 178.264 176.600 0.066 0.000 1.044 101 K CA 1.438 57.764 56.287 0.065 0.000 0.941 101 K CB -0.344 32.173 32.500 0.029 0.000 0.759 101 K HN 0.519 nan 8.250 nan 0.000 0.472 102 L N 1.223 122.522 121.223 0.126 0.000 3.267 102 L HA 0.304 4.644 4.340 0.000 0.000 0.289 102 L C -0.034 176.928 176.870 0.153 0.000 1.260 102 L CA -0.733 54.181 54.840 0.123 0.000 1.034 102 L CB -0.059 42.139 42.059 0.232 0.000 1.413 102 L HN 0.110 nan 8.230 nan 0.000 0.594 103 I N -1.761 118.907 120.570 0.164 0.000 3.224 103 I HA -0.024 4.146 4.170 0.000 0.000 0.306 103 I C -2.109 174.014 176.117 0.010 0.000 1.231 103 I CA -0.993 60.419 61.300 0.186 0.000 1.421 103 I CB -0.377 37.677 38.000 0.090 0.000 1.315 103 I HN -0.096 nan 8.210 nan 0.000 0.581 104 P HA 0.288 nan 4.420 nan 0.000 0.274 104 P C -0.751 176.509 177.300 -0.067 0.000 1.260 104 P CA -0.096 62.971 63.100 -0.054 0.000 0.793 104 P CB 0.467 32.273 31.700 0.176 0.000 1.048 105 I N 0.071 120.599 120.570 -0.069 0.000 2.548 105 I HA 0.455 4.625 4.170 0.000 0.000 0.287 105 I C 0.804 176.919 176.117 -0.002 0.000 1.103 105 I CA 0.194 61.471 61.300 -0.039 0.000 1.049 105 I CB 0.565 38.523 38.000 -0.070 0.000 1.232 105 I HN 0.728 nan 8.210 nan 0.000 0.429 106 G N 8.866 117.672 108.800 0.010 0.000 2.503 106 G HA2 -0.145 3.815 3.960 0.000 0.000 0.235 106 G HA3 -0.145 3.815 3.960 0.000 0.000 0.235 106 G C -2.625 172.294 174.900 0.033 0.000 1.179 106 G CA 0.208 45.320 45.100 0.020 0.000 0.944 106 G HN 0.373 nan 8.290 nan 0.000 0.580 107 P HA 0.357 nan 4.420 nan 0.000 0.223 107 P C 2.255 179.592 177.300 0.061 0.000 1.097 107 P CA 0.442 63.569 63.100 0.045 0.000 0.977 107 P CB 0.273 31.994 31.700 0.035 0.000 0.935 108 L N -0.306 120.956 121.223 0.065 0.000 2.017 108 L HA -0.134 4.206 4.340 0.000 0.000 0.208 108 L C 2.421 179.368 176.870 0.128 0.000 1.073 108 L CA 1.840 56.729 54.840 0.083 0.000 0.745 108 L CB -1.170 40.935 42.059 0.076 0.000 0.894 108 L HN -0.055 nan 8.230 nan 0.000 0.432 109 A N 0.423 123.333 122.820 0.150 0.000 1.819 109 A HA -0.214 4.106 4.320 0.000 0.000 0.215 109 A C 2.028 179.753 177.584 0.234 0.000 1.226 109 A CA 1.760 53.947 52.037 0.250 0.000 0.608 109 A CB -0.966 18.120 19.000 0.143 0.000 0.877 109 A HN 0.425 nan 8.150 nan 0.000 0.452 110 N N -0.779 118.014 118.700 0.155 0.000 2.112 110 N HA -0.252 4.488 4.740 0.000 0.000 0.200 110 N C 1.894 177.471 175.510 0.111 0.000 1.011 110 N CA 2.409 55.535 53.050 0.126 0.000 0.891 110 N CB -0.684 37.850 38.487 0.079 0.000 1.060 110 N HN 0.607 nan 8.380 nan 0.000 0.478 111 T N 1.591 116.202 114.554 0.096 0.000 2.788 111 T HA -0.013 4.337 4.350 0.000 0.000 0.268 111 T C 2.117 176.869 174.700 0.086 0.000 1.044 111 T CA 0.583 62.728 62.100 0.076 0.000 1.139 111 T CB -0.069 68.838 68.868 0.064 0.000 0.867 111 T HN 0.144 nan 8.240 nan 0.000 0.454 112 L N 0.649 121.946 121.223 0.123 0.000 2.131 112 L HA -0.068 4.272 4.340 0.000 0.000 0.210 112 L C 2.649 179.550 176.870 0.051 0.000 1.092 112 L CA 0.840 55.748 54.840 0.113 0.000 0.759 112 L CB -0.582 41.544 42.059 0.111 0.000 0.903 112 L HN 0.214 nan 8.230 nan 0.000 0.435 113 V N 0.084 120.069 119.914 0.119 0.000 2.220 113 V HA -0.339 3.781 4.120 0.000 0.000 0.246 113 V C 2.743 178.811 176.094 -0.043 0.000 1.049 113 V CA 2.525 64.850 62.300 0.042 0.000 1.003 113 V CB -1.271 30.609 31.823 0.094 0.000 0.634 113 V HN 0.690 nan 8.190 nan 0.000 0.444 114 T N -0.655 113.899 114.554 -0.001 0.000 2.755 114 T HA -0.300 4.050 4.350 0.000 0.000 0.266 114 T C 1.781 176.466 174.700 -0.025 0.000 1.041 114 T CA 2.281 64.375 62.100 -0.011 0.000 1.147 114 T CB -0.521 68.354 68.868 0.011 0.000 0.847 114 T HN 0.285 nan 8.240 nan 0.000 0.478 115 L N 0.917 122.127 121.223 -0.021 0.000 2.127 115 L HA 0.313 4.653 4.340 0.000 0.000 0.203 115 L C 2.550 179.367 176.870 -0.088 0.000 1.080 115 L CA 1.762 56.604 54.840 0.003 0.000 0.768 115 L CB -0.880 41.234 42.059 0.091 0.000 0.924 115 L HN 0.389 nan 8.230 nan 0.000 0.444 116 E N -0.410 119.573 120.200 -0.362 0.000 2.047 116 E HA -0.200 4.150 4.350 0.000 0.000 0.191 116 E C 2.067 178.471 176.600 -0.326 0.000 0.987 116 E CA 1.119 57.075 56.400 -0.740 0.000 0.799 116 E CB -0.075 28.957 29.700 -1.114 0.000 0.752 116 E HN 0.569 nan 8.360 nan 0.000 0.449 117 A N 1.363 124.047 122.820 -0.228 0.000 1.858 117 A HA -0.193 4.127 4.320 0.000 0.000 0.216 117 A C 2.187 179.723 177.584 -0.079 0.000 1.190 117 A CA 1.441 53.394 52.037 -0.141 0.000 0.617 117 A CB -0.860 18.070 19.000 -0.117 0.000 0.827 117 A HN 0.389 nan 8.150 nan 0.000 0.443 118 L N -0.246 120.943 121.223 -0.056 0.000 2.081 118 L HA -0.231 4.109 4.340 0.000 0.000 0.212 118 L C 2.467 179.336 176.870 -0.001 0.000 1.080 118 L CA 2.211 57.040 54.840 -0.019 0.000 0.754 118 L CB -0.828 41.230 42.059 -0.002 0.000 0.893 118 L HN 0.480 nan 8.230 nan 0.000 0.433 119 C N -0.265 119.037 119.300 0.004 0.000 2.432 119 C HA -0.064 4.396 4.460 0.000 0.000 0.277 119 C C 2.707 177.720 174.990 0.039 0.000 1.249 119 C CA 0.913 59.961 59.018 0.049 0.000 1.725 119 C CB -1.804 26.005 27.740 0.115 0.000 2.028 119 C HN 0.766 nan 8.230 nan 0.000 0.477 120 G N -0.480 108.322 108.800 0.002 0.000 2.559 120 G HA2 -0.160 3.800 3.960 0.000 0.000 0.216 120 G HA3 -0.160 3.800 3.960 0.000 0.000 0.216 120 G C 1.494 176.408 174.900 0.023 0.000 1.126 120 G CA 0.496 45.609 45.100 0.022 0.000 0.778 120 G HN 0.446 nan 8.290 nan 0.000 0.543 121 M N 0.329 119.933 119.600 0.007 0.000 2.102 121 M HA 0.133 4.613 4.480 0.000 0.000 0.259 121 M C 2.485 178.795 176.300 0.017 0.000 1.083 121 M CA 1.215 56.518 55.300 0.004 0.000 1.141 121 M CB -0.747 31.850 32.600 -0.005 0.000 1.318 121 M HN 0.209 nan 8.290 nan 0.000 0.421 122 L N -0.122 121.114 121.223 0.022 0.000 2.131 122 L HA -0.117 4.223 4.340 0.000 0.000 0.210 122 L C 2.515 179.411 176.870 0.043 0.000 1.092 122 L CA 1.196 56.052 54.840 0.027 0.000 0.759 122 L CB -1.614 40.461 42.059 0.027 0.000 0.903 122 L HN 0.479 nan 8.230 nan 0.000 0.435 123 G N 0.372 109.205 108.800 0.056 0.000 2.470 123 G HA2 -0.240 3.720 3.960 0.000 0.000 0.220 123 G HA3 -0.240 3.720 3.960 0.000 0.000 0.220 123 G C 1.576 176.518 174.900 0.071 0.000 1.121 123 G CA 0.735 45.882 45.100 0.078 0.000 0.766 123 G HN 0.285 nan 8.290 nan 0.000 0.553 124 L N 0.613 121.866 121.223 0.050 0.000 2.145 124 L HA 0.483 4.823 4.340 0.000 0.000 0.201 124 L C 2.906 179.797 176.870 0.035 0.000 1.075 124 L CA 1.808 56.671 54.840 0.037 0.000 0.773 124 L CB -0.814 41.258 42.059 0.020 0.000 0.936 124 L HN 0.135 nan 8.230 nan 0.000 0.451 125 A N -0.136 122.702 122.820 0.029 0.000 1.834 125 A HA -0.169 4.151 4.320 0.000 0.000 0.216 125 A C 2.216 179.826 177.584 0.044 0.000 1.203 125 A CA 2.588 54.639 52.037 0.024 0.000 0.621 125 A CB -1.398 17.610 19.000 0.013 0.000 0.841 125 A HN 0.289 nan 8.150 nan 0.000 0.446 126 V N 0.022 119.970 119.914 0.055 0.000 2.222 126 V HA -0.377 3.743 4.120 0.000 0.000 0.252 126 V C 3.084 179.243 176.094 0.109 0.000 1.060 126 V CA 2.608 64.961 62.300 0.088 0.000 1.027 126 V CB -1.492 30.396 31.823 0.109 0.000 0.644 126 V HN 0.704 nan 8.190 nan 0.000 0.448 127 A N -0.449 122.432 122.820 0.101 0.000 1.958 127 A HA -0.250 4.070 4.320 0.000 0.000 0.221 127 A C 2.342 180.002 177.584 0.126 0.000 1.178 127 A CA 2.781 54.888 52.037 0.117 0.000 0.642 127 A CB -0.790 18.256 19.000 0.078 0.000 0.816 127 A HN 0.709 nan 8.150 nan 0.000 0.453 128 A N -1.239 121.630 122.820 0.082 0.000 1.874 128 A HA 0.054 4.374 4.320 0.000 0.000 0.214 128 A C 2.432 180.068 177.584 0.086 0.000 1.189 128 A CA 1.726 53.801 52.037 0.062 0.000 0.615 128 A CB -0.910 18.106 19.000 0.027 0.000 0.830 128 A HN 0.442 nan 8.150 nan 0.000 0.443 129 S N 0.265 116.016 115.700 0.085 0.000 2.359 129 S HA -0.194 4.276 4.470 0.000 0.000 0.222 129 S C 1.898 176.584 174.600 0.144 0.000 1.038 129 S CA 1.742 60.008 58.200 0.110 0.000 1.051 129 S CB -0.665 62.596 63.200 0.103 0.000 0.944 129 S HN 0.488 nan 8.310 nan 0.000 0.433 130 L N 0.962 122.249 121.223 0.106 0.000 1.971 130 L HA -0.175 4.165 4.340 0.000 0.000 0.215 130 L C 2.396 179.266 176.870 0.000 0.000 1.072 130 L CA 1.561 56.414 54.840 0.022 0.000 0.758 130 L CB -0.727 41.393 42.059 0.102 0.000 0.889 130 L HN 0.301 nan 8.230 nan 0.000 0.433 131 I N -1.378 119.244 120.570 0.086 0.000 2.381 131 I HA -0.393 3.777 4.170 0.000 0.000 0.255 131 I C 2.398 178.516 176.117 0.003 0.000 1.140 131 I CA 1.542 62.879 61.300 0.062 0.000 1.404 131 I CB 0.003 38.050 38.000 0.078 0.000 1.075 131 I HN 0.260 nan 8.210 nan 0.000 0.433 132 Y N 0.349 120.620 120.300 -0.048 0.000 2.301 132 Y HA 0.029 4.579 4.550 0.000 0.000 0.295 132 Y C 2.380 178.331 175.900 0.085 0.000 1.119 132 Y CA 1.078 59.173 58.100 -0.009 0.000 1.162 132 Y CB -0.317 38.131 38.460 -0.020 0.000 1.046 132 Y HN 0.135 nan 8.280 nan 0.000 0.538 133 A N 1.173 124.115 122.820 0.204 0.000 1.884 133 A HA -0.281 4.039 4.320 0.000 0.000 0.219 133 A C 2.250 179.837 177.584 0.004 0.000 1.197 133 A CA 2.319 54.455 52.037 0.164 0.000 0.637 133 A CB -0.787 18.352 19.000 0.232 0.000 0.827 133 A HN 0.540 nan 8.150 nan 0.000 0.450 134 R N -1.635 118.816 120.500 -0.082 0.000 2.103 134 R HA -0.152 4.188 4.340 0.000 0.000 0.234 134 R C 1.915 178.248 176.300 0.054 0.000 1.132 134 R CA 1.849 57.854 56.100 -0.157 0.000 0.925 134 R CB -0.784 29.240 30.300 -0.460 0.000 0.842 134 R HN 0.567 nan 8.270 nan 0.000 0.430 135 F N 0.847 120.764 119.950 -0.056 0.000 2.440 135 F HA -0.177 4.350 4.527 0.000 0.000 0.297 135 F C 1.378 177.029 175.800 -0.248 0.000 1.077 135 F CA 1.084 59.033 58.000 -0.084 0.000 1.462 135 F CB -0.041 38.840 39.000 -0.198 0.000 1.101 135 F HN 0.218 nan 8.300 nan 0.000 0.584 136 T N -3.459 111.022 114.554 -0.122 0.000 3.355 136 T HA 0.301 4.651 4.350 0.000 0.000 0.276 136 T C 0.545 175.188 174.700 -0.096 0.000 1.003 136 T CA -0.554 61.461 62.100 -0.142 0.000 0.943 136 T CB 0.007 68.781 68.868 -0.157 0.000 1.158 136 T HN 0.140 nan 8.240 nan 0.000 0.513 137 R N 1.328 121.744 120.500 -0.139 0.000 2.748 137 R HA 0.260 4.600 4.340 0.000 0.000 0.395 137 R C -2.428 173.740 176.300 -0.221 0.000 1.128 137 R CA -1.425 54.602 56.100 -0.121 0.000 1.042 137 R CB -0.122 30.118 30.300 -0.100 0.000 1.392 137 R HN 0.347 nan 8.270 nan 0.000 0.582 138 P HA -0.169 nan 4.420 nan 0.000 0.264 138 P C 0.049 177.108 177.300 -0.401 0.000 1.156 138 P CA 0.983 63.585 63.100 -0.830 0.000 0.756 138 P CB 0.562 31.488 31.700 -1.291 0.000 0.764 139 T N 1.290 115.645 114.554 -0.332 0.000 2.918 139 T HA 0.475 4.825 4.350 0.000 0.000 0.283 139 T C 1.293 176.031 174.700 0.063 0.000 1.001 139 T CA 0.076 62.139 62.100 -0.061 0.000 1.041 139 T CB 0.755 69.613 68.868 -0.017 0.000 1.028 139 T HN 0.338 nan 8.240 nan 0.000 0.511 140 A N 1.856 124.773 122.820 0.162 0.000 1.898 140 A HA 0.392 4.712 4.320 0.000 0.000 0.214 140 A C 1.785 179.523 177.584 0.258 0.000 1.183 140 A CA 1.241 53.439 52.037 0.268 0.000 0.622 140 A CB -1.131 18.033 19.000 0.273 0.000 0.824 140 A HN 1.864 nan 8.150 nan 0.000 0.444 141 G N -1.710 107.180 108.800 0.149 0.000 2.160 141 G HA2 -0.135 3.825 3.960 0.000 0.000 0.244 141 G HA3 -0.135 3.825 3.960 0.000 0.000 0.244 141 G C 0.007 174.903 174.900 -0.006 0.000 1.022 141 G CA 0.193 45.349 45.100 0.093 0.000 0.741 141 G HN 0.907 nan 8.290 nan 0.000 0.508 142 V N 0.852 120.721 119.914 -0.076 0.000 2.394 142 V HA 0.645 4.765 4.120 0.000 0.000 0.282 142 V C 0.381 176.259 176.094 -0.360 0.000 1.031 142 V CA -0.815 61.299 62.300 -0.311 0.000 0.881 142 V CB 1.582 33.014 31.823 -0.652 0.000 0.982 142 V HN 0.453 nan 8.190 nan 0.000 0.451 143 L N 6.536 127.518 121.223 -0.402 0.000 2.275 143 L HA 0.612 4.952 4.340 0.000 0.000 0.288 143 L C -0.815 175.842 176.870 -0.355 0.000 1.046 143 L CA 0.353 55.009 54.840 -0.307 0.000 0.805 143 L CB 0.779 42.593 42.059 -0.409 0.000 1.193 143 L HN 0.429 nan 8.230 nan 0.000 0.426 144 F N 2.617 122.548 119.950 -0.032 0.000 2.422 144 F HA 0.464 4.991 4.527 0.000 0.000 0.333 144 F C 0.844 176.742 175.800 0.164 0.000 1.095 144 F CA -0.421 57.559 58.000 -0.033 0.000 1.038 144 F CB 1.544 40.291 39.000 -0.423 0.000 1.156 144 F HN 0.611 nan 8.300 nan 0.000 0.483 145 S N 0.449 116.347 115.700 0.330 0.000 2.560 145 S HA 0.031 4.501 4.470 0.000 0.000 0.284 145 S C 1.135 175.973 174.600 0.397 0.000 1.327 145 S CA -0.170 58.093 58.200 0.105 0.000 1.055 145 S CB 1.026 63.999 63.200 -0.377 0.000 0.868 145 S HN 0.789 nan 8.310 nan 0.000 0.506 146 S N 2.047 118.131 115.700 0.640 0.000 2.447 146 S HA 0.061 4.531 4.470 0.000 0.000 0.233 146 S C 0.665 175.532 174.600 0.446 0.000 1.006 146 S CA 0.243 58.722 58.200 0.464 0.000 0.957 146 S CB -0.260 63.101 63.200 0.269 0.000 0.773 146 S HN 0.705 nan 8.310 nan 0.000 0.507 147 R N -0.457 120.235 120.500 0.320 0.000 2.930 147 R HA 0.734 5.074 4.340 0.000 0.000 0.257 147 R C -0.393 175.828 176.300 -0.133 0.000 1.107 147 R CA -0.695 55.468 56.100 0.105 0.000 0.999 147 R CB 0.898 31.212 30.300 0.024 0.000 1.209 147 R HN 0.233 nan 8.270 nan 0.000 0.486 148 M N 0.362 119.738 119.600 -0.373 0.000 2.761 148 M HA 0.672 5.152 4.480 0.000 0.000 0.305 148 M C -0.867 175.171 176.300 -0.436 0.000 1.235 148 M CA -1.187 53.825 55.300 -0.481 0.000 0.850 148 M CB 2.360 34.480 32.600 -0.800 0.000 1.744 148 M HN 0.424 nan 8.290 nan 0.000 0.480 149 V N -0.932 118.703 119.914 -0.466 0.000 3.147 149 V HA 0.680 4.800 4.120 0.000 0.000 0.306 149 V C -1.480 174.304 176.094 -0.516 0.000 1.209 149 V CA -0.757 61.222 62.300 -0.535 0.000 1.023 149 V CB 2.466 33.900 31.823 -0.649 0.000 1.059 149 V HN 0.836 nan 8.190 nan 0.000 0.435 150 I N 3.450 123.686 120.570 -0.557 0.000 2.448 150 I HA 0.697 4.867 4.170 0.000 0.000 0.281 150 I C -0.099 175.831 176.117 -0.312 0.000 1.027 150 I CA -0.043 60.967 61.300 -0.484 0.000 1.111 150 I CB 1.726 39.254 38.000 -0.787 0.000 1.236 150 I HN 1.060 nan 8.210 nan 0.000 0.452 151 S N 2.661 118.227 115.700 -0.223 0.000 2.651 151 S HA 0.556 5.026 4.470 0.000 0.000 0.279 151 S C -1.173 173.424 174.600 -0.005 0.000 1.148 151 S CA -1.087 57.016 58.200 -0.160 0.000 0.837 151 S CB 2.054 65.024 63.200 -0.383 0.000 1.138 151 S HN 0.375 nan 8.310 nan 0.000 0.478 152 D N 0.659 121.103 120.400 0.072 0.000 2.382 152 D HA 0.571 5.211 4.640 0.000 0.000 0.245 152 D C -1.016 175.424 176.300 0.232 0.000 1.120 152 D CA 0.459 54.534 54.000 0.125 0.000 0.890 152 D CB 0.403 41.261 40.800 0.098 0.000 1.201 152 D HN 0.431 nan 8.370 nan 0.000 0.433 153 F N 1.600 121.572 119.950 0.036 0.000 2.588 153 F HA 0.197 4.724 4.527 0.000 0.000 0.318 153 F C -0.610 175.211 175.800 0.035 0.000 1.155 153 F CA -0.857 57.170 58.000 0.045 0.000 0.967 153 F CB 1.243 40.270 39.000 0.045 0.000 1.236 153 F HN 0.272 nan 8.300 nan 0.000 0.455 154 E N 3.964 123.797 120.200 -0.611 0.000 2.360 154 E HA -0.224 4.126 4.350 0.000 0.000 0.238 154 E C 1.072 177.555 176.600 -0.196 0.000 1.186 154 E CA 1.336 57.440 56.400 -0.492 0.000 0.719 154 E CB -1.580 27.707 29.700 -0.688 0.000 1.236 154 E HN 1.507 nan 8.360 nan 0.000 0.386 155 G N -0.425 108.314 108.800 -0.101 0.000 2.148 155 G HA2 -0.358 3.602 3.960 0.000 0.000 0.254 155 G HA3 -0.358 3.602 3.960 0.000 0.000 0.254 155 G C 0.177 175.079 174.900 0.003 0.000 0.981 155 G CA 1.057 46.135 45.100 -0.036 0.000 0.670 155 G HN 0.333 nan 8.290 nan 0.000 0.528 156 K N -0.150 120.263 120.400 0.022 0.000 2.477 156 K HA 0.497 4.817 4.320 0.000 0.000 0.255 156 K C -3.088 173.559 176.600 0.078 0.000 0.952 156 K CA -2.322 53.999 56.287 0.057 0.000 0.826 156 K CB 2.762 35.296 32.500 0.058 0.000 1.331 156 K HN -0.116 nan 8.250 nan 0.000 0.437 157 P HA 0.091 nan 4.420 nan 0.000 0.271 157 P C -1.143 176.179 177.300 0.036 0.000 1.220 157 P CA -0.028 63.103 63.100 0.052 0.000 0.768 157 P CB 0.660 32.396 31.700 0.060 0.000 0.848 158 T N 4.086 118.646 114.554 0.010 0.000 2.881 158 T HA 0.301 4.651 4.350 0.000 0.000 0.291 158 T C -0.524 174.129 174.700 -0.078 0.000 0.990 158 T CA -0.490 61.611 62.100 0.001 0.000 0.976 158 T CB 0.545 69.464 68.868 0.085 0.000 0.970 158 T HN 0.131 nan 8.240 nan 0.000 0.438 159 L N 5.254 126.443 121.223 -0.056 0.000 2.418 159 L HA 0.548 4.888 4.340 0.000 0.000 0.274 159 L C -0.530 176.277 176.870 -0.105 0.000 1.135 159 L CA 0.751 55.505 54.840 -0.143 0.000 0.870 159 L CB -0.311 41.710 42.059 -0.063 0.000 1.154 159 L HN 0.674 nan 8.230 nan 0.000 0.462 160 M N 6.214 125.717 119.600 -0.163 0.000 2.691 160 M HA 0.728 5.208 4.480 0.000 0.000 0.293 160 M C -0.790 175.489 176.300 -0.036 0.000 1.259 160 M CA -0.790 54.469 55.300 -0.068 0.000 0.827 160 M CB 2.434 35.048 32.600 0.022 0.000 1.753 160 M HN 0.706 nan 8.290 nan 0.000 0.465 161 M N 0.175 119.749 119.600 -0.044 0.000 2.918 161 M HA 0.650 5.130 4.480 0.000 0.000 0.272 161 M C -1.957 174.073 176.300 -0.450 0.000 1.082 161 M CA -0.827 54.360 55.300 -0.188 0.000 0.799 161 M CB 1.914 34.406 32.600 -0.181 0.000 1.659 161 M HN 0.687 nan 8.290 nan 0.000 0.533 162 R N 0.855 120.967 120.500 -0.646 0.000 2.799 162 R HA 0.974 5.314 4.340 0.000 0.000 0.270 162 R C -1.899 174.331 176.300 -0.118 0.000 1.010 162 R CA -1.133 54.666 56.100 -0.501 0.000 0.916 162 R CB 1.708 31.535 30.300 -0.789 0.000 1.228 162 R HN 0.894 nan 8.270 nan 0.000 0.469 163 L N -1.312 119.953 121.223 0.070 0.000 2.434 163 L HA 0.974 5.314 4.340 0.000 0.000 0.260 163 L C -0.906 176.067 176.870 0.172 0.000 0.983 163 L CA -1.043 53.835 54.840 0.064 0.000 0.820 163 L CB 2.133 43.921 42.059 -0.453 0.000 1.361 163 L HN 0.945 nan 8.230 nan 0.000 0.410 164 A N 0.965 123.671 122.820 -0.191 0.000 2.413 164 A HA 0.765 5.085 4.320 0.000 0.000 0.307 164 A C -1.110 176.322 177.584 -0.254 0.000 1.087 164 A CA -0.567 51.315 52.037 -0.259 0.000 0.750 164 A CB 1.500 20.029 19.000 -0.784 0.000 1.296 164 A HN 0.735 nan 8.150 nan 0.000 0.423 165 N N 1.504 119.948 118.700 -0.428 0.000 2.420 165 N HA 0.247 4.987 4.740 0.000 0.000 0.249 165 N C -0.002 175.342 175.510 -0.278 0.000 1.033 165 N CA -0.302 52.505 53.050 -0.406 0.000 0.944 165 N CB 0.468 38.546 38.487 -0.681 0.000 1.113 165 N HN 0.557 nan 8.380 nan 0.000 0.502 166 L N 2.694 123.807 121.223 -0.183 0.000 2.660 166 L HA 0.167 4.507 4.340 0.000 0.000 0.238 166 L C 0.660 177.481 176.870 -0.083 0.000 1.161 166 L CA 0.336 55.093 54.840 -0.139 0.000 0.937 166 L CB -0.226 41.772 42.059 -0.102 0.000 1.122 166 L HN 0.319 nan 8.230 nan 0.000 0.435 167 R N -1.125 119.327 120.500 -0.080 0.000 2.836 167 R HA 0.402 4.742 4.340 0.000 0.000 0.269 167 R C 0.474 176.730 176.300 -0.073 0.000 1.010 167 R CA -0.817 55.258 56.100 -0.042 0.000 0.930 167 R CB 1.921 32.248 30.300 0.044 0.000 1.218 167 R HN -0.064 nan 8.270 nan 0.000 0.473 168 I N 1.096 121.628 120.570 -0.063 0.000 3.564 168 I HA -0.015 4.155 4.170 0.000 0.000 0.294 168 I C -0.249 175.828 176.117 -0.065 0.000 1.289 168 I CA 0.759 62.016 61.300 -0.071 0.000 1.325 168 I CB 0.014 37.976 38.000 -0.063 0.000 1.039 168 I HN 0.459 nan 8.210 nan 0.000 0.474 169 E N 1.202 121.382 120.200 -0.035 0.000 2.231 169 E HA 0.285 4.635 4.350 0.000 0.000 0.277 169 E C -0.473 176.085 176.600 -0.071 0.000 0.999 169 E CA -0.392 55.999 56.400 -0.016 0.000 0.827 169 E CB 0.745 30.465 29.700 0.033 0.000 1.101 169 E HN 0.110 nan 8.360 nan 0.000 0.393 170 Q N 1.507 121.251 119.800 -0.094 0.000 2.340 170 Q HA 0.382 4.722 4.340 0.000 0.000 0.249 170 Q C -0.245 175.636 176.000 -0.200 0.000 0.957 170 Q CA -0.108 55.612 55.803 -0.139 0.000 0.882 170 Q CB 1.121 29.814 28.738 -0.074 0.000 1.235 170 Q HN 0.461 nan 8.270 nan 0.000 0.439 171 I N 3.648 124.120 120.570 -0.164 0.000 2.339 171 I HA 0.334 4.504 4.170 0.000 0.000 0.290 171 I C -0.099 176.065 176.117 0.080 0.000 0.994 171 I CA -0.685 60.566 61.300 -0.081 0.000 1.191 171 I CB 0.912 38.983 38.000 0.118 0.000 1.343 171 I HN 0.495 nan 8.210 nan 0.000 0.458 172 I N 2.349 122.975 120.570 0.094 0.000 2.525 172 I HA 0.490 4.660 4.170 0.000 0.000 0.301 172 I C -0.148 176.023 176.117 0.090 0.000 0.992 172 I CA -0.536 60.821 61.300 0.095 0.000 1.162 172 I CB 1.381 39.445 38.000 0.106 0.000 1.332 172 I HN 0.668 nan 8.210 nan 0.000 0.458 173 E N 1.951 122.174 120.200 0.039 0.000 2.287 173 E HA -0.183 4.167 4.350 0.000 0.000 0.229 173 E C -0.278 176.311 176.600 -0.019 0.000 1.194 173 E CA 0.333 56.739 56.400 0.011 0.000 0.704 173 E CB -1.120 28.592 29.700 0.021 0.000 1.216 173 E HN 0.855 nan 8.360 nan 0.000 0.381 174 A N 1.619 124.423 122.820 -0.027 0.000 2.366 174 A HA 0.351 4.671 4.320 0.000 0.000 0.272 174 A C 0.012 177.577 177.584 -0.031 0.000 1.135 174 A CA -0.155 51.814 52.037 -0.112 0.000 0.804 174 A CB 0.628 19.663 19.000 0.057 0.000 1.064 174 A HN 0.213 nan 8.150 nan 0.000 0.499 175 D N 1.376 121.671 120.400 -0.175 0.000 2.505 175 D HA 0.413 5.053 4.640 0.000 0.000 0.249 175 D C -1.307 174.940 176.300 -0.089 0.000 1.082 175 D CA -0.049 53.933 54.000 -0.031 0.000 0.839 175 D CB 2.152 42.951 40.800 -0.002 0.000 1.317 175 D HN 0.320 nan 8.370 nan 0.000 0.497 176 V N 3.735 123.608 119.914 -0.067 0.000 2.495 176 V HA 0.367 4.487 4.120 0.000 0.000 0.298 176 V C -1.263 174.702 176.094 -0.214 0.000 1.031 176 V CA -0.381 61.846 62.300 -0.122 0.000 0.871 176 V CB 1.782 33.377 31.823 -0.380 0.000 0.988 176 V HN 0.560 nan 8.190 nan 0.000 0.432 177 H N 6.307 125.407 119.070 0.051 0.000 2.589 177 H HA 0.462 5.018 4.556 0.000 0.000 0.335 177 H C -1.127 174.252 175.328 0.086 0.000 1.019 177 H CA -0.473 55.617 56.048 0.069 0.000 1.213 177 H CB 2.043 31.854 29.762 0.081 0.000 1.472 177 H HN 0.552 nan 8.280 nan 0.000 0.508 178 L N 5.644 126.953 121.223 0.143 0.000 2.295 178 L HA 0.298 4.638 4.340 0.000 0.000 0.281 178 L C -1.156 175.802 176.870 0.146 0.000 1.018 178 L CA -0.586 54.338 54.840 0.141 0.000 0.841 178 L CB 0.684 42.789 42.059 0.075 0.000 1.218 178 L HN 0.251 nan 8.230 nan 0.000 0.424 179 V N 5.731 125.744 119.914 0.165 0.000 2.398 179 V HA 0.394 4.514 4.120 0.000 0.000 0.286 179 V C -0.118 175.972 176.094 -0.007 0.000 1.026 179 V CA -0.789 61.584 62.300 0.122 0.000 0.868 179 V CB 1.576 33.508 31.823 0.181 0.000 0.982 179 V HN 0.662 nan 8.190 nan 0.000 0.443 180 L N 7.193 128.358 121.223 -0.097 0.000 2.326 180 L HA 0.643 4.983 4.340 0.000 0.000 0.278 180 L C -0.384 176.275 176.870 -0.352 0.000 1.092 180 L CA 0.352 54.949 54.840 -0.405 0.000 0.810 180 L CB 1.387 43.214 42.059 -0.387 0.000 1.153 180 L HN 0.435 nan 8.230 nan 0.000 0.439 181 V N 6.393 125.993 119.914 -0.523 0.000 2.447 181 V HA 0.664 4.784 4.120 0.000 0.000 0.292 181 V C -0.172 175.673 176.094 -0.416 0.000 1.021 181 V CA -0.621 61.340 62.300 -0.565 0.000 0.850 181 V CB 1.048 32.410 31.823 -0.768 0.000 1.005 181 V HN 0.983 nan 8.190 nan 0.000 0.426 182 R N 2.043 122.364 120.500 -0.300 0.000 2.817 182 R HA 0.755 5.095 4.340 0.000 0.000 0.268 182 R C -1.007 175.179 176.300 -0.191 0.000 1.027 182 R CA -0.741 55.227 56.100 -0.219 0.000 0.928 182 R CB 1.849 32.017 30.300 -0.220 0.000 1.228 182 R HN 0.396 nan 8.270 nan 0.000 0.469 183 S N 0.454 116.064 115.700 -0.151 0.000 2.513 183 S HA 0.280 4.750 4.470 0.000 0.000 0.276 183 S C -0.734 173.716 174.600 -0.249 0.000 1.254 183 S CA -0.653 57.437 58.200 -0.183 0.000 1.053 183 S CB 0.931 64.073 63.200 -0.098 0.000 0.958 183 S HN 0.473 nan 8.310 nan 0.000 0.491 184 E N 1.445 121.367 120.200 -0.463 0.000 2.410 184 E HA 0.583 4.933 4.350 0.000 0.000 0.269 184 E C -1.044 175.347 176.600 -0.348 0.000 0.937 184 E CA -0.807 55.328 56.400 -0.443 0.000 0.793 184 E CB 1.883 31.242 29.700 -0.568 0.000 1.314 184 E HN 0.399 nan 8.360 nan 0.000 0.447 185 I N 1.476 122.022 120.570 -0.040 0.000 2.498 185 I HA 0.187 4.357 4.170 0.000 0.000 0.290 185 I C -0.032 176.264 176.117 0.298 0.000 1.032 185 I CA -0.500 60.905 61.300 0.176 0.000 1.073 185 I CB 2.042 40.097 38.000 0.093 0.000 1.251 185 I HN 0.531 nan 8.210 nan 0.000 0.426 186 S N 4.280 120.202 115.700 0.370 0.000 2.707 186 S HA 0.292 4.762 4.470 0.000 0.000 0.276 186 S C 0.748 175.417 174.600 0.116 0.000 1.179 186 S CA -0.376 57.961 58.200 0.228 0.000 0.992 186 S CB 1.571 64.823 63.200 0.087 0.000 1.030 186 S HN 0.697 nan 8.310 nan 0.000 0.554 187 Q N 0.209 120.055 119.800 0.076 0.000 2.112 187 Q HA -0.160 4.180 4.340 0.000 0.000 0.206 187 Q C 1.105 177.128 176.000 0.039 0.000 0.987 187 Q CA 1.953 57.786 55.803 0.051 0.000 0.858 187 Q CB -0.382 28.377 28.738 0.035 0.000 0.905 187 Q HN 0.756 nan 8.270 nan 0.000 0.420 188 E N -0.351 119.865 120.200 0.027 0.000 2.482 188 E HA 0.010 4.360 4.350 0.000 0.000 0.200 188 E C 0.905 177.524 176.600 0.031 0.000 1.147 188 E CA 0.660 57.070 56.400 0.017 0.000 0.912 188 E CB -0.598 29.099 29.700 -0.005 0.000 0.938 188 E HN 0.503 nan 8.360 nan 0.000 0.519 189 G N 1.194 110.025 108.800 0.051 0.000 2.186 189 G HA2 -0.385 3.575 3.960 0.000 0.000 0.266 189 G HA3 -0.385 3.575 3.960 0.000 0.000 0.266 189 G C 0.389 175.334 174.900 0.076 0.000 0.982 189 G CA 0.844 45.980 45.100 0.059 0.000 0.670 189 G HN 0.425 nan 8.290 nan 0.000 0.533 190 M N -0.357 119.296 119.600 0.089 0.000 2.162 190 M HA 0.693 5.173 4.480 0.000 0.000 0.356 190 M C 0.064 176.510 176.300 0.244 0.000 1.303 190 M CA -0.604 54.765 55.300 0.114 0.000 1.116 190 M CB 1.808 34.440 32.600 0.054 0.000 1.632 190 M HN 0.132 nan 8.290 nan 0.000 0.469 191 V N 7.572 127.609 119.914 0.205 0.000 2.383 191 V HA 0.637 4.757 4.120 0.000 0.000 0.275 191 V C -1.016 175.246 176.094 0.280 0.000 1.036 191 V CA -0.401 62.022 62.300 0.205 0.000 0.889 191 V CB 0.376 32.247 31.823 0.079 0.000 0.985 191 V HN 0.857 nan 8.190 nan 0.000 0.459 192 F N 4.515 124.484 119.950 0.033 0.000 2.603 192 F HA 0.826 5.353 4.527 0.000 0.000 0.317 192 F C -0.501 175.332 175.800 0.055 0.000 1.066 192 F CA -1.530 56.495 58.000 0.042 0.000 0.941 192 F CB 1.319 40.346 39.000 0.046 0.000 1.291 192 F HN 0.364 nan 8.300 nan 0.000 0.472 193 R N 2.445 123.004 120.500 0.100 0.000 2.298 193 R HA 0.478 4.818 4.340 0.000 0.000 0.310 193 R C -1.025 175.353 176.300 0.131 0.000 1.068 193 R CA -0.308 55.805 56.100 0.022 0.000 0.957 193 R CB 0.650 31.011 30.300 0.103 0.000 1.003 193 R HN 0.922 nan 8.270 nan 0.000 0.454 194 R N 3.310 123.807 120.500 -0.006 0.000 2.750 194 R HA 0.464 4.804 4.340 0.000 0.000 0.281 194 R C -1.205 175.199 176.300 0.173 0.000 0.972 194 R CA -0.687 55.532 56.100 0.198 0.000 0.912 194 R CB 1.024 31.374 30.300 0.082 0.000 1.187 194 R HN 0.408 nan 8.270 nan 0.000 0.464 195 F N 2.123 122.100 119.950 0.044 0.000 2.443 195 F HA 0.442 4.969 4.527 0.000 0.000 0.335 195 F C 0.219 176.003 175.800 -0.027 0.000 1.104 195 F CA -0.346 57.683 58.000 0.048 0.000 1.013 195 F CB 1.552 40.557 39.000 0.009 0.000 1.136 195 F HN 0.269 nan 8.300 nan 0.000 0.470 196 H N 2.089 121.219 119.070 0.099 0.000 2.658 196 H HA 0.209 4.765 4.556 0.000 0.000 0.337 196 H C -1.164 174.205 175.328 0.069 0.000 1.009 196 H CA -0.827 55.262 56.048 0.068 0.000 1.231 196 H CB 1.944 31.711 29.762 0.008 0.000 1.508 196 H HN 0.507 nan 8.280 nan 0.000 0.517 197 D N 4.782 125.288 120.400 0.176 0.000 2.374 197 D HA 0.111 4.751 4.640 0.000 0.000 0.240 197 D C 0.447 176.834 176.300 0.144 0.000 1.229 197 D CA -0.152 53.948 54.000 0.168 0.000 0.895 197 D CB 1.318 42.218 40.800 0.167 0.000 1.046 197 D HN 0.309 nan 8.370 nan 0.000 0.498 198 L N 2.403 123.672 121.223 0.078 0.000 2.410 198 L HA 0.100 4.440 4.340 0.000 0.000 0.273 198 L C 1.341 178.320 176.870 0.180 0.000 1.144 198 L CA -0.369 54.468 54.840 -0.005 0.000 0.863 198 L CB 0.124 41.881 42.059 -0.502 0.000 1.140 198 L HN 0.288 nan 8.230 nan 0.000 0.463 199 T N 2.300 117.039 114.554 0.308 0.000 2.799 199 T HA 0.421 4.771 4.350 0.000 0.000 0.296 199 T C -0.097 174.767 174.700 0.274 0.000 0.947 199 T CA -0.662 61.575 62.100 0.228 0.000 1.141 199 T CB 0.262 69.227 68.868 0.162 0.000 0.891 199 T HN 0.331 nan 8.240 nan 0.000 0.533 200 L N 3.930 125.253 121.223 0.167 0.000 2.343 200 L HA 0.371 4.711 4.340 0.000 0.000 0.275 200 L C 1.933 178.879 176.870 0.125 0.000 1.056 200 L CA -1.064 53.861 54.840 0.141 0.000 0.804 200 L CB 1.256 43.357 42.059 0.070 0.000 1.203 200 L HN 0.904 nan 8.230 nan 0.000 0.440 201 T N -0.855 113.775 114.554 0.128 0.000 3.320 201 T HA -0.050 4.300 4.350 0.000 0.000 0.262 201 T C 0.590 175.382 174.700 0.153 0.000 1.187 201 T CA 0.237 62.420 62.100 0.138 0.000 1.038 201 T CB -0.375 68.596 68.868 0.173 0.000 0.939 201 T HN 0.680 nan 8.240 nan 0.000 0.550 202 R N 0.124 120.723 120.500 0.166 0.000 3.963 202 R HA 0.096 4.436 4.340 0.000 0.000 0.314 202 R C 0.094 176.569 176.300 0.291 0.000 0.853 202 R CA 0.468 56.697 56.100 0.215 0.000 1.136 202 R CB -0.023 30.431 30.300 0.258 0.000 1.382 202 R HN 0.252 nan 8.270 nan 0.000 0.465 203 S N 2.114 117.931 115.700 0.196 0.000 2.502 203 S HA 0.168 4.638 4.470 0.000 0.000 0.215 203 S C 0.655 175.416 174.600 0.267 0.000 1.009 203 S CA -0.206 58.086 58.200 0.153 0.000 0.908 203 S CB 0.271 63.438 63.200 -0.054 0.000 0.801 203 S HN 0.476 nan 8.310 nan 0.000 0.505 204 R N 2.115 122.740 120.500 0.208 0.000 2.343 204 R HA 0.627 4.967 4.340 0.000 0.000 0.320 204 R C -1.239 175.056 176.300 -0.009 0.000 0.956 204 R CA -0.324 55.846 56.100 0.118 0.000 0.836 204 R CB 1.364 31.695 30.300 0.050 0.000 1.151 204 R HN 0.103 nan 8.270 nan 0.000 0.450 205 S N 6.040 121.635 115.700 -0.174 0.000 2.669 205 S HA 0.406 4.876 4.470 0.000 0.000 0.315 205 S C -1.940 172.536 174.600 -0.207 0.000 1.106 205 S CA -1.739 56.203 58.200 -0.431 0.000 1.107 205 S CB 1.259 63.736 63.200 -1.205 0.000 0.990 205 S HN 0.553 nan 8.310 nan 0.000 0.471 206 P HA -0.038 nan 4.420 nan 0.000 0.218 206 P C -0.284 176.991 177.300 -0.042 0.000 1.154 206 P CA 1.386 64.446 63.100 -0.067 0.000 0.872 206 P CB 0.136 31.799 31.700 -0.062 0.000 0.790 207 I N -2.640 117.894 120.570 -0.059 0.000 2.540 207 I HA 0.179 4.349 4.170 0.000 0.000 0.280 207 I C -0.857 175.270 176.117 0.017 0.000 1.083 207 I CA -1.011 60.279 61.300 -0.016 0.000 1.080 207 I CB 1.489 39.468 38.000 -0.035 0.000 1.205 207 I HN -0.238 nan 8.210 nan 0.000 0.459 208 F N 6.116 126.012 119.950 -0.090 0.000 2.413 208 F HA 0.391 4.918 4.527 0.000 0.000 0.359 208 F C 0.700 176.476 175.800 -0.040 0.000 1.122 208 F CA 0.151 58.121 58.000 -0.049 0.000 1.160 208 F CB 0.972 40.045 39.000 0.121 0.000 1.146 208 F HN 0.411 nan 8.300 nan 0.000 0.514 209 S N 4.776 120.243 115.700 -0.389 0.000 2.931 209 S HA 0.251 4.721 4.470 0.000 0.000 0.251 209 S C 1.175 175.497 174.600 -0.465 0.000 1.078 209 S CA 0.034 58.008 58.200 -0.377 0.000 0.835 209 S CB 0.283 63.381 63.200 -0.171 0.000 0.798 209 S HN 0.557 nan 8.310 nan 0.000 0.495 210 L N -0.090 120.940 121.223 -0.321 0.000 3.211 210 L HA 0.494 4.834 4.340 0.000 0.000 0.175 210 L C 0.727 177.485 176.870 -0.187 0.000 1.378 210 L CA -0.011 54.714 54.840 -0.191 0.000 0.987 210 L CB -0.330 41.806 42.059 0.128 0.000 1.457 210 L HN 0.163 nan 8.230 nan 0.000 0.628 211 S N -1.532 114.231 115.700 0.105 0.000 2.600 211 S HA 0.568 5.038 4.470 0.000 0.000 0.300 211 S C -2.295 172.607 174.600 0.503 0.000 1.087 211 S CA -0.384 57.947 58.200 0.218 0.000 0.965 211 S CB 1.717 64.906 63.200 -0.018 0.000 1.089 211 S HN 0.250 nan 8.310 nan 0.000 0.496 212 W N 2.882 124.339 121.300 0.261 0.000 3.036 212 W HA 0.439 5.099 4.660 0.000 0.000 0.337 212 W C -1.532 174.999 176.519 0.020 0.000 1.055 212 W CA -0.679 56.774 57.345 0.180 0.000 1.248 212 W CB 0.903 30.492 29.460 0.214 0.000 1.335 212 W HN 0.509 nan 8.180 nan 0.000 0.446 213 T N 5.076 119.790 114.554 0.267 0.000 2.738 213 T HA 0.380 4.730 4.350 0.000 0.000 0.298 213 T C -0.172 174.437 174.700 -0.153 0.000 0.962 213 T CA -0.351 61.701 62.100 -0.080 0.000 0.972 213 T CB 1.028 69.849 68.868 -0.078 0.000 0.928 213 T HN 0.150 nan 8.240 nan 0.000 0.474 214 V N 5.980 125.678 119.914 -0.359 0.000 2.530 214 V HA 0.378 4.498 4.120 0.000 0.000 0.282 214 V C 0.247 176.255 176.094 -0.144 0.000 1.048 214 V CA -0.160 61.941 62.300 -0.332 0.000 0.997 214 V CB 0.647 32.214 31.823 -0.426 0.000 0.987 214 V HN 0.835 nan 8.190 nan 0.000 0.477 215 M N 4.629 124.196 119.600 -0.056 0.000 2.395 215 M HA 0.419 4.899 4.480 0.000 0.000 0.307 215 M C -1.115 175.236 176.300 0.085 0.000 1.091 215 M CA -0.639 54.654 55.300 -0.012 0.000 0.919 215 M CB 2.128 34.694 32.600 -0.058 0.000 1.662 215 M HN 0.745 nan 8.290 nan 0.000 0.440 216 H N 3.685 122.750 119.070 -0.008 0.000 2.718 216 H HA 0.477 5.033 4.556 0.000 0.000 0.295 216 H C -2.755 172.606 175.328 0.055 0.000 1.051 216 H CA -1.745 54.321 56.048 0.031 0.000 1.260 216 H CB 1.235 31.013 29.762 0.027 0.000 1.403 216 H HN 0.211 nan 8.280 nan 0.000 0.488 217 P HA 0.066 nan 4.420 nan 0.000 0.270 217 P C -0.113 176.987 177.300 -0.332 0.000 1.242 217 P CA 0.077 63.075 63.100 -0.169 0.000 0.768 217 P CB 0.317 31.993 31.700 -0.041 0.000 0.820 218 I N 4.536 125.018 120.570 -0.147 0.000 2.357 218 I HA 0.078 4.248 4.170 0.000 0.000 0.300 218 I C 0.704 176.904 176.117 0.139 0.000 1.159 218 I CA 0.068 61.369 61.300 0.002 0.000 1.339 218 I CB -0.356 37.721 38.000 0.130 0.000 1.458 218 I HN 0.357 nan 8.210 nan 0.000 0.577 219 D N 4.583 125.012 120.400 0.047 0.000 2.414 219 D HA 0.104 4.744 4.640 0.000 0.000 0.241 219 D C 1.250 177.346 176.300 -0.340 0.000 1.008 219 D CA -0.661 53.334 54.000 -0.008 0.000 1.001 219 D CB 0.481 41.260 40.800 -0.035 0.000 1.277 219 D HN 0.459 nan 8.370 nan 0.000 0.538 220 H N -0.282 118.265 119.070 -0.872 0.000 2.538 220 H HA -0.188 4.368 4.556 0.000 0.000 0.295 220 H C 0.233 175.276 175.328 -0.474 0.000 1.095 220 H CA 1.536 56.897 56.048 -1.147 0.000 1.216 220 H CB -0.897 28.387 29.762 -0.797 0.000 1.355 220 H HN 0.641 nan 8.280 nan 0.000 0.567 221 H N -0.395 118.333 119.070 -0.570 0.000 2.551 221 H HA 0.230 4.786 4.556 0.000 0.000 0.271 221 H C 0.481 175.758 175.328 -0.086 0.000 0.984 221 H CA 0.050 55.901 56.048 -0.328 0.000 1.164 221 H CB 0.700 30.244 29.762 -0.364 0.000 1.437 221 H HN 0.166 nan 8.280 nan 0.000 0.550 222 S N 0.962 116.714 115.700 0.087 0.000 2.562 222 S HA 0.102 4.572 4.470 0.000 0.000 0.275 222 S C -1.721 173.020 174.600 0.235 0.000 1.281 222 S CA -1.583 56.756 58.200 0.232 0.000 1.045 222 S CB 1.013 64.377 63.200 0.275 0.000 0.962 222 S HN 0.049 nan 8.310 nan 0.000 0.503 223 P HA 0.102 nan 4.420 nan 0.000 0.234 223 P C 0.401 177.722 177.300 0.036 0.000 1.167 223 P CA 0.721 63.851 63.100 0.051 0.000 0.763 223 P CB -0.181 31.445 31.700 -0.122 0.000 0.835 224 I N -7.650 113.022 120.570 0.169 0.000 3.658 224 I HA 0.316 4.486 4.170 0.000 0.000 0.328 224 I C -0.314 175.942 176.117 0.232 0.000 1.567 224 I CA -1.073 60.331 61.300 0.173 0.000 1.078 224 I CB -0.200 37.918 38.000 0.198 0.000 1.267 224 I HN -0.288 nan 8.210 nan 0.000 0.495 225 Y N 2.951 123.319 120.300 0.114 0.000 2.511 225 Y HA 0.447 4.997 4.550 0.000 0.000 0.332 225 Y C 1.529 177.487 175.900 0.097 0.000 1.177 225 Y CA 0.833 58.997 58.100 0.106 0.000 1.422 225 Y CB 0.884 39.405 38.460 0.101 0.000 1.271 225 Y HN 0.494 nan 8.280 nan 0.000 0.550 226 G N 4.389 112.907 108.800 -0.470 0.000 2.356 226 G HA2 -0.234 3.726 3.960 0.000 0.000 0.296 226 G HA3 -0.234 3.726 3.960 0.000 0.000 0.296 226 G C -0.222 174.635 174.900 -0.072 0.000 1.022 226 G CA 0.338 45.245 45.100 -0.322 0.000 0.961 226 G HN 0.590 nan 8.290 nan 0.000 0.510 227 E N -0.111 120.109 120.200 0.032 0.000 2.227 227 E HA 0.645 4.995 4.350 0.000 0.000 0.268 227 E C 0.454 177.154 176.600 0.166 0.000 0.907 227 E CA 0.083 56.544 56.400 0.101 0.000 0.786 227 E CB 1.959 31.751 29.700 0.152 0.000 1.191 227 E HN 0.463 nan 8.360 nan 0.000 0.411 228 T N -2.330 112.253 114.554 0.049 0.000 2.930 228 T HA 0.151 4.501 4.350 0.000 0.000 0.290 228 T C 0.887 175.492 174.700 -0.158 0.000 1.052 228 T CA -0.811 61.168 62.100 -0.202 0.000 1.017 228 T CB 1.798 70.501 68.868 -0.275 0.000 1.137 228 T HN 0.426 nan 8.240 nan 0.000 0.511 229 D N 0.251 120.327 120.400 -0.539 0.000 2.170 229 D HA -0.270 4.370 4.640 0.000 0.000 0.193 229 D C 1.369 177.630 176.300 -0.065 0.000 1.004 229 D CA 1.985 55.882 54.000 -0.172 0.000 0.860 229 D CB 0.090 40.630 40.800 -0.434 0.000 0.931 229 D HN 0.821 nan 8.370 nan 0.000 0.448 230 E N -0.476 119.641 120.200 -0.138 0.000 2.017 230 E HA -0.185 4.165 4.350 0.000 0.000 0.193 230 E C 2.218 178.801 176.600 -0.028 0.000 0.997 230 E CA 2.385 58.740 56.400 -0.075 0.000 0.804 230 E CB -0.207 29.436 29.700 -0.096 0.000 0.757 230 E HN 0.446 nan 8.360 nan 0.000 0.448 231 T N 0.013 114.550 114.554 -0.028 0.000 2.699 231 T HA -0.201 4.149 4.350 0.000 0.000 0.268 231 T C 2.108 176.822 174.700 0.024 0.000 1.036 231 T CA 1.465 63.564 62.100 -0.001 0.000 1.147 231 T CB -0.600 68.270 68.868 0.004 0.000 0.862 231 T HN 0.147 nan 8.240 nan 0.000 0.446 232 L N 0.359 121.620 121.223 0.064 0.000 2.017 232 L HA -0.067 4.273 4.340 0.000 0.000 0.208 232 L C 3.354 180.251 176.870 0.045 0.000 1.073 232 L CA 1.688 56.580 54.840 0.087 0.000 0.745 232 L CB -0.467 41.720 42.059 0.213 0.000 0.894 232 L HN 0.222 nan 8.230 nan 0.000 0.432 233 R N -0.144 120.384 120.500 0.046 0.000 2.091 233 R HA -0.149 4.191 4.340 0.000 0.000 0.238 233 R C 2.129 178.451 176.300 0.037 0.000 1.136 233 R CA 1.453 57.570 56.100 0.028 0.000 0.959 233 R CB -0.472 29.845 30.300 0.027 0.000 0.856 233 R HN 0.473 nan 8.270 nan 0.000 0.437 234 N N 0.714 119.429 118.700 0.026 0.000 2.061 234 N HA -0.146 4.594 4.740 0.000 0.000 0.193 234 N C 1.645 177.173 175.510 0.031 0.000 1.030 234 N CA 2.037 55.102 53.050 0.024 0.000 0.856 234 N CB -0.401 38.090 38.487 0.007 0.000 1.023 234 N HN 0.244 nan 8.380 nan 0.000 0.424 235 S N -0.395 115.313 115.700 0.014 0.000 2.607 235 S HA -0.046 4.424 4.470 0.000 0.000 0.224 235 S C 0.320 174.947 174.600 0.045 0.000 0.969 235 S CA 0.243 58.441 58.200 -0.003 0.000 0.927 235 S CB -0.518 62.652 63.200 -0.049 0.000 0.772 235 S HN 0.497 nan 8.310 nan 0.000 0.533 236 H N 1.389 120.428 119.070 -0.052 0.000 2.770 236 H HA -0.166 4.390 4.556 0.000 0.000 0.309 236 H C -0.579 174.698 175.328 -0.086 0.000 1.206 236 H CA 0.339 56.356 56.048 -0.050 0.000 1.147 236 H CB -2.165 27.564 29.762 -0.055 0.000 1.422 236 H HN 0.410 nan 8.280 nan 0.000 0.420 237 S N 0.960 116.566 115.700 -0.157 0.000 2.549 237 S HA 0.247 4.717 4.470 0.000 0.000 0.286 237 S C 0.530 174.956 174.600 -0.289 0.000 1.314 237 S CA 0.034 58.085 58.200 -0.247 0.000 1.062 237 S CB 1.192 64.277 63.200 -0.192 0.000 0.865 237 S HN 0.493 nan 8.310 nan 0.000 0.498 238 E N 0.361 120.306 120.200 -0.425 0.000 2.393 238 E HA 0.541 4.891 4.350 0.000 0.000 0.273 238 E C -1.620 174.681 176.600 -0.497 0.000 0.918 238 E CA -0.608 55.632 56.400 -0.267 0.000 0.773 238 E CB 1.412 30.998 29.700 -0.190 0.000 1.275 238 E HN 0.427 nan 8.360 nan 0.000 0.451 239 F N 1.566 121.507 119.950 -0.014 0.000 2.518 239 F HA 0.420 4.947 4.527 0.000 0.000 0.323 239 F C -0.653 175.181 175.800 0.056 0.000 1.129 239 F CA -0.828 57.190 58.000 0.028 0.000 0.920 239 F CB 1.105 40.153 39.000 0.081 0.000 1.160 239 F HN 0.187 nan 8.300 nan 0.000 0.440 240 L N 3.974 125.292 121.223 0.158 0.000 2.317 240 L HA 0.850 5.190 4.340 0.000 0.000 0.281 240 L C -1.106 175.859 176.870 0.158 0.000 1.024 240 L CA -0.663 54.239 54.840 0.103 0.000 0.810 240 L CB 1.735 43.839 42.059 0.076 0.000 1.240 240 L HN 0.392 nan 8.230 nan 0.000 0.427 241 V N 5.902 125.882 119.914 0.110 0.000 2.443 241 V HA 0.460 4.580 4.120 0.000 0.000 0.293 241 V C -0.745 175.462 176.094 0.190 0.000 1.021 241 V CA -0.562 61.844 62.300 0.176 0.000 0.848 241 V CB 1.554 33.522 31.823 0.241 0.000 0.998 241 V HN 0.657 nan 8.190 nan 0.000 0.424 242 L N 5.642 127.019 121.223 0.256 0.000 2.329 242 L HA 0.763 5.103 4.340 0.000 0.000 0.279 242 L C -1.130 175.956 176.870 0.361 0.000 1.014 242 L CA -0.202 54.814 54.840 0.295 0.000 0.814 242 L CB 1.528 43.720 42.059 0.223 0.000 1.257 242 L HN 0.566 nan 8.230 nan 0.000 0.424 243 F N 3.864 123.967 119.950 0.255 0.000 2.532 243 F HA 0.821 5.348 4.527 0.000 0.000 0.321 243 F C -0.569 175.326 175.800 0.159 0.000 1.089 243 F CA 0.118 58.215 58.000 0.162 0.000 0.926 243 F CB 2.036 41.095 39.000 0.098 0.000 1.168 243 F HN 0.703 nan 8.300 nan 0.000 0.459 244 T N 1.746 115.822 114.554 -0.797 0.000 2.894 244 T HA 0.893 5.243 4.350 0.000 0.000 0.309 244 T C -0.746 173.526 174.700 -0.714 0.000 1.208 244 T CA -0.467 61.313 62.100 -0.533 0.000 1.016 244 T CB 1.392 70.163 68.868 -0.162 0.000 1.192 244 T HN 1.308 nan 8.240 nan 0.000 0.491 245 G N 0.202 108.780 108.800 -0.370 0.000 2.489 245 G HA2 0.478 4.438 3.960 0.000 0.000 0.291 245 G HA3 0.478 4.438 3.960 0.000 0.000 0.291 245 G C -2.066 172.843 174.900 0.016 0.000 1.487 245 G CA -0.925 44.080 45.100 -0.159 0.000 0.795 245 G HN 1.127 nan 8.290 nan 0.000 0.513 246 H N 0.692 119.767 119.070 0.009 0.000 2.705 246 H HA 0.476 5.032 4.556 0.000 0.000 0.291 246 H C 0.061 175.458 175.328 0.115 0.000 1.085 246 H CA -0.333 55.756 56.048 0.069 0.000 1.357 246 H CB 0.258 30.050 29.762 0.050 0.000 1.419 246 H HN 0.443 nan 8.280 nan 0.000 0.462 247 H N 3.768 122.697 119.070 -0.235 0.000 2.652 247 H HA 0.033 4.589 4.556 0.000 0.000 0.349 247 H C 0.679 175.857 175.328 -0.251 0.000 1.099 247 H CA 0.486 56.472 56.048 -0.103 0.000 1.417 247 H CB 1.026 30.852 29.762 0.106 0.000 1.457 247 H HN 0.888 nan 8.280 nan 0.000 0.568 248 E N 2.650 122.909 120.200 0.099 0.000 2.190 248 E HA -0.024 4.326 4.350 0.000 0.000 0.191 248 E C 1.926 178.515 176.600 -0.019 0.000 0.978 248 E CA 0.598 57.025 56.400 0.045 0.000 0.839 248 E CB 0.323 30.046 29.700 0.040 0.000 0.787 248 E HN 0.730 nan 8.360 nan 0.000 0.473 249 A N 0.998 123.776 122.820 -0.071 0.000 1.849 249 A HA -0.193 4.127 4.320 0.000 0.000 0.217 249 A C 1.707 178.974 177.584 -0.528 0.000 1.202 249 A CA 1.514 53.249 52.037 -0.504 0.000 0.629 249 A CB -0.873 17.442 19.000 -1.141 0.000 0.834 249 A HN 0.270 nan 8.150 nan 0.000 0.447 250 F N -1.143 118.727 119.950 -0.133 0.000 2.789 250 F HA 0.485 5.012 4.527 0.000 0.000 0.300 250 F C 1.469 177.247 175.800 -0.036 0.000 1.132 250 F CA 0.347 58.291 58.000 -0.094 0.000 1.404 250 F CB -0.252 38.672 39.000 -0.127 0.000 1.114 250 F HN 0.364 nan 8.300 nan 0.000 0.584 251 A N 0.698 123.554 122.820 0.061 0.000 2.739 251 A HA -0.199 4.121 4.320 0.000 0.000 0.296 251 A C 0.166 177.818 177.584 0.112 0.000 1.488 251 A CA 0.846 52.928 52.037 0.075 0.000 0.746 251 A CB -2.126 16.962 19.000 0.146 0.000 1.047 251 A HN 0.564 nan 8.150 nan 0.000 0.477 252 Q N -0.982 118.807 119.800 -0.018 0.000 2.693 252 Q HA 0.406 4.746 4.340 0.000 0.000 0.306 252 Q C -0.716 175.294 176.000 0.017 0.000 0.969 252 Q CA -1.218 54.639 55.803 0.089 0.000 0.757 252 Q CB 0.746 29.562 28.738 0.130 0.000 1.494 252 Q HN 0.469 nan 8.270 nan 0.000 0.459 253 N N 0.074 118.846 118.700 0.120 0.000 2.483 253 N HA 0.472 5.212 4.740 0.000 0.000 0.269 253 N C -1.073 174.430 175.510 -0.012 0.000 1.209 253 N CA 0.038 53.129 53.050 0.068 0.000 0.969 253 N CB 1.320 39.866 38.487 0.097 0.000 1.173 253 N HN 0.197 nan 8.380 nan 0.000 0.475 254 V N 1.240 121.063 119.914 -0.152 0.000 2.841 254 V HA 0.347 4.467 4.120 0.000 0.000 0.310 254 V C -1.204 174.687 176.094 -0.339 0.000 1.090 254 V CA -0.603 61.648 62.300 -0.082 0.000 0.930 254 V CB 1.907 33.867 31.823 0.229 0.000 1.014 254 V HN 0.729 nan 8.190 nan 0.000 0.425 255 H N 1.726 120.928 119.070 0.221 0.000 2.768 255 H HA 0.918 5.474 4.556 0.000 0.000 0.371 255 H C -0.313 175.202 175.328 0.312 0.000 1.151 255 H CA -0.197 55.997 56.048 0.242 0.000 1.165 255 H CB 2.081 31.936 29.762 0.155 0.000 1.722 255 H HN 0.983 nan 8.280 nan 0.000 0.543 256 A N 2.079 125.208 122.820 0.515 0.000 2.540 256 A HA 0.670 4.990 4.320 0.000 0.000 0.297 256 A C -1.039 176.883 177.584 0.562 0.000 1.056 256 A CA -0.994 51.350 52.037 0.512 0.000 0.700 256 A CB 1.505 20.800 19.000 0.492 0.000 1.280 256 A HN 0.834 nan 8.150 nan 0.000 0.398 257 R N 1.198 121.903 120.500 0.341 0.000 2.836 257 R HA 0.905 5.245 4.340 0.000 0.000 0.269 257 R C -1.078 175.011 176.300 -0.351 0.000 1.010 257 R CA -0.774 55.362 56.100 0.062 0.000 0.930 257 R CB 1.659 31.999 30.300 0.065 0.000 1.218 257 R HN 0.920 nan 8.270 nan 0.000 0.473 258 H N -0.394 118.264 119.070 -0.686 0.000 3.068 258 H HA 0.656 5.212 4.556 0.000 0.000 0.342 258 H C -2.030 172.955 175.328 -0.571 0.000 1.284 258 H CA -0.043 55.513 56.048 -0.819 0.000 1.181 258 H CB 2.431 31.230 29.762 -1.605 0.000 1.898 258 H HN 1.012 nan 8.280 nan 0.000 0.540 259 A N 2.708 125.033 122.820 -0.825 0.000 2.401 259 A HA 0.665 4.985 4.320 0.000 0.000 0.310 259 A C -1.886 175.388 177.584 -0.517 0.000 1.075 259 A CA -0.503 51.260 52.037 -0.456 0.000 0.746 259 A CB 0.995 19.838 19.000 -0.262 0.000 1.277 259 A HN 0.544 nan 8.150 nan 0.000 0.425 260 Y N 0.118 120.444 120.300 0.044 0.000 2.524 260 Y HA 0.653 5.203 4.550 0.000 0.000 0.344 260 Y C 0.837 176.801 175.900 0.106 0.000 1.012 260 Y CA -0.334 57.817 58.100 0.085 0.000 1.068 260 Y CB 2.434 40.954 38.460 0.100 0.000 1.249 260 Y HN 0.719 nan 8.280 nan 0.000 0.468 261 S N -0.436 115.413 115.700 0.248 0.000 2.718 261 S HA 0.251 4.721 4.470 0.000 0.000 0.300 261 S C 0.832 175.536 174.600 0.173 0.000 1.117 261 S CA -0.658 57.626 58.200 0.140 0.000 1.002 261 S CB 0.857 64.093 63.200 0.060 0.000 1.092 261 S HN 0.932 nan 8.310 nan 0.000 0.542 262 C N 1.305 120.682 119.300 0.127 0.000 2.413 262 C HA -0.074 4.386 4.460 0.000 0.000 0.276 262 C C 1.704 176.778 174.990 0.140 0.000 1.248 262 C CA 1.565 60.683 59.018 0.167 0.000 1.742 262 C CB -1.596 26.214 27.740 0.118 0.000 2.017 262 C HN 0.989 nan 8.230 nan 0.000 0.481 263 D N 0.217 120.677 120.400 0.099 0.000 2.338 263 D HA -0.042 4.598 4.640 0.000 0.000 0.239 263 D C 0.999 177.349 176.300 0.082 0.000 1.095 263 D CA 0.392 54.447 54.000 0.092 0.000 0.888 263 D CB -0.708 40.132 40.800 0.067 0.000 0.899 263 D HN 0.582 nan 8.370 nan 0.000 0.525 264 E N 0.051 120.298 120.200 0.078 0.000 2.548 264 E HA 0.220 4.570 4.350 0.000 0.000 0.206 264 E C 0.067 176.637 176.600 -0.050 0.000 1.005 264 E CA -0.222 56.221 56.400 0.072 0.000 0.951 264 E CB 0.848 30.663 29.700 0.192 0.000 1.035 264 E HN 0.392 nan 8.360 nan 0.000 0.470 265 I N 2.589 123.109 120.570 -0.083 0.000 2.328 265 I HA 0.179 4.349 4.170 0.000 0.000 0.287 265 I C -0.418 175.604 176.117 -0.158 0.000 1.012 265 I CA -0.906 60.239 61.300 -0.259 0.000 1.195 265 I CB 0.998 38.765 38.000 -0.389 0.000 1.350 265 I HN -0.093 nan 8.210 nan 0.000 0.464 266 I N 6.115 126.554 120.570 -0.219 0.000 2.294 266 I HA 0.085 4.255 4.170 0.000 0.000 0.295 266 I C -0.312 175.708 176.117 -0.162 0.000 1.098 266 I CA -0.924 60.304 61.300 -0.119 0.000 1.277 266 I CB -0.530 37.364 38.000 -0.178 0.000 1.434 266 I HN 0.429 nan 8.210 nan 0.000 0.498 267 W N 5.695 126.900 121.300 -0.158 0.000 2.303 267 W HA 0.481 5.141 4.660 0.000 0.000 0.318 267 W C 1.431 177.852 176.519 -0.163 0.000 1.362 267 W CA 0.710 57.963 57.345 -0.152 0.000 1.234 267 W CB 0.428 29.824 29.460 -0.107 0.000 1.248 267 W HN 0.855 nan 8.180 nan 0.000 0.546 268 G N 1.753 110.528 108.800 -0.040 0.000 2.194 268 G HA2 -0.200 3.760 3.960 0.000 0.000 0.236 268 G HA3 -0.200 3.760 3.960 0.000 0.000 0.236 268 G C 0.630 175.320 174.900 -0.350 0.000 0.987 268 G CA -0.398 44.632 45.100 -0.118 0.000 0.635 268 G HN 0.972 nan 8.290 nan 0.000 0.520 269 G N -0.544 108.019 108.800 -0.394 0.000 2.667 269 G HA2 0.497 4.457 3.960 0.000 0.000 0.250 269 G HA3 0.497 4.457 3.960 0.000 0.000 0.250 269 G C -0.457 173.957 174.900 -0.810 0.000 1.212 269 G CA 0.029 44.834 45.100 -0.492 0.000 0.874 269 G HN 0.572 nan 8.290 nan 0.000 0.561 270 H N -0.265 118.622 119.070 -0.306 0.000 3.017 270 H HA 0.177 4.733 4.556 0.000 0.000 0.340 270 H C -0.807 174.336 175.328 -0.308 0.000 1.014 270 H CA -0.603 55.292 56.048 -0.254 0.000 1.341 270 H CB 1.112 30.813 29.762 -0.101 0.000 1.739 270 H HN 0.350 nan 8.280 nan 0.000 0.506 271 F N 1.740 121.672 119.950 -0.029 0.000 2.553 271 F HA 0.056 4.583 4.527 0.000 0.000 0.356 271 F C 1.338 177.118 175.800 -0.033 0.000 1.142 271 F CA -0.332 57.612 58.000 -0.093 0.000 1.322 271 F CB 0.717 39.607 39.000 -0.182 0.000 1.126 271 F HN 0.250 nan 8.300 nan 0.000 0.599 272 V N 0.325 120.315 119.914 0.127 0.000 2.644 272 V HA 0.296 4.417 4.120 0.000 0.000 0.295 272 V C -0.219 175.916 176.094 0.068 0.000 1.053 272 V CA -1.069 61.278 62.300 0.079 0.000 0.987 272 V CB 1.477 33.333 31.823 0.054 0.000 1.006 272 V HN 0.711 nan 8.190 nan 0.000 0.472 273 D N 2.648 123.088 120.400 0.066 0.000 2.531 273 D HA 0.070 4.710 4.640 0.000 0.000 0.239 273 D C 1.012 177.321 176.300 0.016 0.000 1.144 273 D CA 0.880 54.921 54.000 0.068 0.000 0.869 273 D CB 1.414 42.273 40.800 0.098 0.000 1.160 273 D HN 0.668 nan 8.370 nan 0.000 0.484 274 V N 1.695 121.560 119.914 -0.082 0.000 3.471 274 V HA 0.219 4.339 4.120 0.000 0.000 0.258 274 V C 1.035 176.994 176.094 -0.225 0.000 1.192 274 V CA 0.056 62.251 62.300 -0.175 0.000 1.116 274 V CB -0.863 30.801 31.823 -0.265 0.000 0.792 274 V HN 0.388 nan 8.190 nan 0.000 0.459 275 F N 3.692 123.664 119.950 0.036 0.000 2.661 275 F HA 0.291 4.818 4.527 0.000 0.000 0.356 275 F C 1.266 177.078 175.800 0.019 0.000 1.244 275 F CA 0.011 58.024 58.000 0.022 0.000 1.290 275 F CB -0.188 38.823 39.000 0.019 0.000 1.677 275 F HN 0.096 nan 8.300 nan 0.000 0.649 276 T N -1.551 113.075 114.554 0.120 0.000 2.987 276 T HA 0.101 4.451 4.350 0.000 0.000 0.288 276 T C 0.434 175.184 174.700 0.082 0.000 0.981 276 T CA -0.725 61.425 62.100 0.084 0.000 1.031 276 T CB -0.007 68.887 68.868 0.044 0.000 0.976 276 T HN 0.228 nan 8.240 nan 0.000 0.612 277 T N 6.163 120.768 114.554 0.086 0.000 2.855 277 T HA 0.259 4.609 4.350 0.000 0.000 0.290 277 T C 0.272 174.996 174.700 0.040 0.000 0.941 277 T CA -0.351 61.786 62.100 0.062 0.000 1.030 277 T CB -0.350 68.550 68.868 0.053 0.000 0.935 277 T HN 0.579 nan 8.240 nan 0.000 0.564 278 L N 6.434 127.677 121.223 0.033 0.000 2.360 278 L HA 0.328 4.668 4.340 0.000 0.000 0.265 278 L C -2.276 174.605 176.870 0.017 0.000 1.066 278 L CA -2.150 52.704 54.840 0.023 0.000 0.929 278 L CB 0.585 42.657 42.059 0.021 0.000 1.306 278 L HN 0.235 nan 8.230 nan 0.000 0.434 279 P HA 0.137 nan 4.420 nan 0.000 0.271 279 P C -0.371 176.934 177.300 0.008 0.000 1.216 279 P CA 0.194 63.300 63.100 0.010 0.000 0.771 279 P CB 0.723 32.428 31.700 0.008 0.000 0.864 280 D N 0.578 120.982 120.400 0.006 0.000 4.398 280 D HA 0.009 4.649 4.640 0.000 0.000 0.135 280 D C 0.773 177.075 176.300 0.003 0.000 0.416 280 D CA 0.438 54.440 54.000 0.004 0.000 0.595 280 D CB -1.166 39.637 40.800 0.005 0.000 1.645 280 D HN 0.489 nan 8.370 nan 0.000 0.054 281 G N -0.088 108.714 108.800 0.003 0.000 4.178 281 G HA2 0.318 4.278 3.960 0.000 0.000 0.188 281 G HA3 0.318 4.278 3.960 0.000 0.000 0.188 281 G C -0.036 174.866 174.900 0.002 0.000 0.968 281 G CA 0.222 45.324 45.100 0.002 0.000 0.965 281 G HN 0.555 nan 8.290 nan 0.000 0.396 282 R N -1.070 119.434 120.500 0.005 0.000 3.086 282 R HA 0.411 4.751 4.340 0.000 0.000 0.286 282 R C -1.413 174.895 176.300 0.013 0.000 0.958 282 R CA -1.003 55.101 56.100 0.006 0.000 0.822 282 R CB 0.739 31.041 30.300 0.003 0.000 1.382 282 R HN 0.209 nan 8.270 nan 0.000 0.519 283 R N 0.707 121.216 120.500 0.015 0.000 2.308 283 R HA 0.696 5.036 4.340 0.000 0.000 0.305 283 R C -0.953 175.374 176.300 0.045 0.000 1.053 283 R CA 0.246 56.363 56.100 0.028 0.000 0.957 283 R CB 1.339 31.649 30.300 0.016 0.000 1.022 283 R HN 0.673 nan 8.270 nan 0.000 0.461 284 A N 3.764 126.626 122.820 0.070 0.000 2.475 284 A HA 0.671 4.991 4.320 0.000 0.000 0.281 284 A C -1.889 175.774 177.584 0.133 0.000 1.263 284 A CA -0.775 51.309 52.037 0.079 0.000 0.776 284 A CB 1.477 20.501 19.000 0.040 0.000 1.347 284 A HN 0.553 nan 8.150 nan 0.000 0.443 285 L N 0.323 121.588 121.223 0.070 0.000 2.410 285 L HA 0.669 5.009 4.340 0.000 0.000 0.270 285 L C -1.744 175.092 176.870 -0.057 0.000 0.983 285 L CA -0.187 54.647 54.840 -0.010 0.000 0.822 285 L CB 2.022 44.063 42.059 -0.031 0.000 1.285 285 L HN 0.652 nan 8.230 nan 0.000 0.409 286 D N 4.573 124.922 120.400 -0.084 0.000 2.462 286 D HA 0.286 4.926 4.640 0.000 0.000 0.245 286 D C 0.405 176.672 176.300 -0.054 0.000 1.122 286 D CA -0.211 53.758 54.000 -0.051 0.000 0.864 286 D CB 1.201 41.990 40.800 -0.017 0.000 1.098 286 D HN 0.665 nan 8.370 nan 0.000 0.541 287 L N 2.602 123.787 121.223 -0.064 0.000 2.599 287 L HA 0.198 4.538 4.340 0.000 0.000 0.230 287 L C 2.140 179.030 176.870 0.033 0.000 1.141 287 L CA 0.169 54.974 54.840 -0.057 0.000 0.877 287 L CB 0.223 42.171 42.059 -0.184 0.000 1.009 287 L HN 0.420 nan 8.230 nan 0.000 0.447 288 G N 0.129 108.950 108.800 0.035 0.000 2.448 288 G HA2 -0.171 3.789 3.960 0.000 0.000 0.218 288 G HA3 -0.171 3.789 3.960 0.000 0.000 0.218 288 G C 1.590 176.552 174.900 0.103 0.000 1.135 288 G CA 0.149 45.291 45.100 0.069 0.000 0.784 288 G HN 0.280 nan 8.290 nan 0.000 0.543 289 K N -0.581 119.870 120.400 0.085 0.000 2.374 289 K HA 0.252 4.572 4.320 0.000 0.000 0.196 289 K C 1.515 178.171 176.600 0.092 0.000 1.023 289 K CA -0.596 55.741 56.287 0.083 0.000 1.103 289 K CB -0.035 32.492 32.500 0.045 0.000 0.848 289 K HN 0.209 nan 8.250 nan 0.000 0.528 290 F N 1.401 121.298 119.950 -0.089 0.000 2.115 290 F HA -0.253 4.274 4.527 0.000 0.000 0.300 290 F C 1.330 176.982 175.800 -0.247 0.000 1.092 290 F CA 1.902 59.763 58.000 -0.232 0.000 1.245 290 F CB 0.030 38.803 39.000 -0.379 0.000 0.995 290 F HN 0.201 nan 8.300 nan 0.000 0.481 291 H N -1.267 117.869 119.070 0.110 0.000 2.529 291 H HA 0.213 4.769 4.556 0.000 0.000 0.277 291 H C 0.081 175.455 175.328 0.077 0.000 1.004 291 H CA -0.186 55.907 56.048 0.074 0.000 1.167 291 H CB -0.281 29.559 29.762 0.130 0.000 1.445 291 H HN 0.216 nan 8.280 nan 0.000 0.554 292 E N 1.403 121.685 120.200 0.137 0.000 2.290 292 E HA 0.245 4.595 4.350 0.000 0.000 0.277 292 E C -0.488 176.146 176.600 0.056 0.000 1.035 292 E CA -0.101 56.356 56.400 0.096 0.000 0.873 292 E CB 0.955 30.701 29.700 0.077 0.000 1.029 292 E HN 0.314 nan 8.360 nan 0.000 0.419 293 I N 2.760 123.330 120.570 0.000 0.000 2.447 293 I HA 0.326 4.496 4.170 0.000 0.000 0.287 293 I C -0.198 175.891 176.117 -0.046 0.000 1.023 293 I CA -0.756 60.482 61.300 -0.103 0.000 1.083 293 I CB 1.826 39.694 38.000 -0.221 0.000 1.245 293 I HN 0.492 nan 8.210 nan 0.000 0.434 294 A N 6.350 129.160 122.820 -0.017 0.000 2.340 294 A HA 0.662 4.982 4.320 0.000 0.000 0.268 294 A C -0.444 177.167 177.584 0.045 0.000 1.100 294 A CA -0.067 51.997 52.037 0.044 0.000 0.803 294 A CB 0.877 19.923 19.000 0.077 0.000 1.043 294 A HN 0.776 nan 8.150 nan 0.000 0.488 295 Q N -0.665 119.154 119.800 0.032 0.000 2.418 295 Q HA 0.306 4.646 4.340 0.000 0.000 0.282 295 Q C -1.580 174.373 176.000 -0.079 0.000 1.044 295 Q CA -0.647 55.123 55.803 -0.055 0.000 0.813 295 Q CB 2.407 31.015 28.738 -0.218 0.000 1.428 295 Q HN 0.950 nan 8.270 nan 0.000 0.402 296 H N 1.731 120.678 119.070 -0.205 0.000 2.519 296 H HA 0.313 4.869 4.556 0.000 0.000 0.316 296 H C -0.948 174.123 175.328 -0.429 0.000 1.065 296 H CA -0.364 55.549 56.048 -0.225 0.000 1.264 296 H CB 0.677 30.338 29.762 -0.168 0.000 1.413 296 H HN 0.437 nan 8.280 nan 0.000 0.465 297 H N 4.145 122.920 119.070 -0.491 0.000 2.467 297 H HA 0.150 4.707 4.556 0.000 0.000 0.331 297 H C -0.386 174.574 175.328 -0.613 0.000 1.120 297 H CA -0.625 55.200 56.048 -0.372 0.000 1.270 297 H CB 1.078 30.662 29.762 -0.297 0.000 1.466 297 H HN 0.757 nan 8.280 nan 0.000 0.504 298 H N 1.134 120.166 119.070 -0.064 0.000 2.488 298 H HA 0.116 4.672 4.556 0.000 0.000 0.322 298 H C -0.233 175.031 175.328 -0.108 0.000 1.078 298 H CA -0.757 55.311 56.048 0.033 0.000 1.260 298 H CB 0.239 30.095 29.762 0.158 0.000 1.425 298 H HN 0.559 nan 8.280 nan 0.000 0.471 299 H N 2.470 121.498 119.070 -0.069 0.000 3.211 299 H HA -0.112 4.444 4.556 0.000 0.000 0.246 299 H C 0.491 175.633 175.328 -0.310 0.000 0.802 299 H CA 0.537 56.509 56.048 -0.127 0.000 1.421 299 H CB -0.562 29.191 29.762 -0.015 0.000 1.432 299 H HN 0.567 nan 8.280 nan 0.000 0.503 300 H N 2.802 121.774 119.070 -0.163 0.000 2.639 300 H HA 0.215 4.771 4.556 0.000 0.000 0.373 300 H C 0.851 175.935 175.328 -0.406 0.000 1.372 300 H CA 0.186 56.064 56.048 -0.284 0.000 1.448 300 H CB 0.677 30.379 29.762 -0.100 0.000 1.544 300 H HN 0.705 nan 8.280 nan 0.000 0.615 301 H N 0.000 119.194 119.070 0.206 0.000 2.539 301 H HA 0.000 4.556 4.556 0.000 0.000 0.296 301 H CA 0.000 56.112 56.048 0.107 0.000 1.023 301 H CB 0.000 29.813 29.762 0.085 0.000 1.292 301 H HN 0.000 nan 8.280 nan 0.000 0.496