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 2pd3_1_B DATA FIRST_RESID 2 DATA SEQUENCE GFLKGKKGLI VGVANNKSIA YGIAQSCFNQ GATLAFTYLN ESLEKRVRPI DATA SEQUENCE AQELNSPYVY ELDVSKEEHF KSLYNSVKKD LGSLDFIVHS VAFAPKEALE DATA SEQUENCE GSLLETSKSA FNTAMEISVY SLIELTNTLK PLLNNGASVL TLSYLGSTKY DATA SEQUENCE MAHYNVMGLA KAALESAVRY LAVDLGKHHI RVNALSAGPI RTLASSGIAD DATA SEQUENCE FRMILKWNEI NAPLRKNVSL EEVGNAGMYL LSSLSSGVSG EVHFVDAGYH DATA SEQUENCE VMGMGAVEEK DNKATLLWDL HKEQ 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 2 G C 0.000 174.799 174.900 -0.168 0.000 0.946 2 G CA 0.000 45.049 45.100 -0.086 0.000 0.502 3 F N -0.166 119.779 119.950 -0.009 0.000 2.769 3 F HA 0.391 4.912 4.527 -0.012 0.000 0.304 3 F C 1.705 177.500 175.800 -0.008 0.000 1.158 3 F CA 0.577 58.573 58.000 -0.007 0.000 1.398 3 F CB 0.284 39.280 39.000 -0.006 0.000 1.094 3 F HN 0.061 nan 8.300 nan 0.000 0.553 4 L N -0.501 120.778 121.223 0.094 0.000 3.229 4 L HA 0.157 4.490 4.340 -0.011 0.000 0.286 4 L C 0.491 177.411 176.870 0.082 0.000 1.239 4 L CA -0.172 54.730 54.840 0.103 0.000 1.035 4 L CB 0.216 42.337 42.059 0.103 0.000 1.408 4 L HN -0.200 nan 8.230 nan 0.000 0.593 5 K N 1.099 121.507 120.400 0.013 0.000 2.472 5 K HA 0.147 4.461 4.320 -0.011 0.000 0.280 5 K C 1.254 177.864 176.600 0.017 0.000 1.028 5 K CA 1.153 57.438 56.287 -0.004 0.000 1.045 5 K CB 0.298 32.762 32.500 -0.060 0.000 0.902 5 K HN 0.266 nan 8.250 nan 0.000 0.478 6 G N 3.148 111.967 108.800 0.032 0.000 2.168 6 G HA2 -0.232 3.721 3.960 -0.011 0.000 0.263 6 G HA3 -0.232 3.721 3.960 -0.011 0.000 0.263 6 G C -0.348 174.580 174.900 0.046 0.000 0.977 6 G CA 0.210 45.328 45.100 0.031 0.000 0.659 6 G HN 0.527 nan 8.290 nan 0.000 0.533 7 K N 0.773 121.225 120.400 0.086 0.000 2.183 7 K HA 0.473 4.786 4.320 -0.011 0.000 0.274 7 K C 0.372 177.025 176.600 0.088 0.000 1.009 7 K CA -0.306 56.054 56.287 0.123 0.000 0.888 7 K CB 1.399 34.036 32.500 0.228 0.000 1.078 7 K HN 0.358 nan 8.250 nan 0.000 0.459 8 K N 0.888 121.264 120.400 -0.040 0.000 2.185 8 K HA 0.574 4.887 4.320 -0.011 0.000 0.269 8 K C 0.143 176.387 176.600 -0.594 0.000 0.987 8 K CA -0.764 55.396 56.287 -0.213 0.000 0.865 8 K CB 1.811 34.200 32.500 -0.185 0.000 1.090 8 K HN 0.737 nan 8.250 nan 0.000 0.450 9 G N 1.759 110.000 108.800 -0.932 0.000 2.667 9 G HA2 0.503 4.457 3.960 -0.011 0.000 0.298 9 G HA3 0.503 4.457 3.960 -0.011 0.000 0.298 9 G C -1.972 172.442 174.900 -0.811 0.000 1.377 9 G CA -0.649 43.453 45.100 -1.663 0.000 0.964 9 G HN 0.384 nan 8.290 nan 0.000 0.493 10 L N 2.231 123.137 121.223 -0.528 0.000 2.287 10 L HA 0.626 4.959 4.340 -0.011 0.000 0.287 10 L C -0.730 176.060 176.870 -0.133 0.000 1.022 10 L CA -0.875 53.810 54.840 -0.258 0.000 0.814 10 L CB 1.148 43.134 42.059 -0.122 0.000 1.217 10 L HN 0.295 nan 8.230 nan 0.000 0.420 11 I N 6.764 127.230 120.570 -0.174 0.000 2.330 11 I HA 0.346 4.510 4.170 -0.011 0.000 0.289 11 I C -0.477 175.694 176.117 0.089 0.000 1.001 11 I CA -0.500 60.792 61.300 -0.013 0.000 1.193 11 I CB 1.437 39.412 38.000 -0.040 0.000 1.345 11 I HN 0.237 nan 8.210 nan 0.000 0.461 12 V N 5.411 125.389 119.914 0.107 0.000 2.376 12 V HA 0.783 4.896 4.120 -0.011 0.000 0.287 12 V C 0.726 176.861 176.094 0.067 0.000 1.015 12 V CA -0.122 62.231 62.300 0.089 0.000 0.834 12 V CB 1.107 32.969 31.823 0.066 0.000 1.001 12 V HN 1.047 nan 8.190 nan 0.000 0.428 13 G N 3.568 112.420 108.800 0.087 0.000 2.935 13 G HA2 -0.128 3.825 3.960 -0.011 0.000 0.213 13 G HA3 -0.128 3.825 3.960 -0.011 0.000 0.213 13 G C 0.015 174.969 174.900 0.090 0.000 0.984 13 G CA -0.062 45.074 45.100 0.061 0.000 0.790 13 G HN 0.592 nan 8.290 nan 0.000 0.538 14 V N 1.644 121.643 119.914 0.142 0.000 2.617 14 V HA 0.426 4.539 4.120 -0.011 0.000 0.304 14 V C 1.374 177.502 176.094 0.057 0.000 1.040 14 V CA 1.533 63.904 62.300 0.118 0.000 1.149 14 V CB 1.198 33.100 31.823 0.130 0.000 0.914 14 V HN 0.902 nan 8.190 nan 0.000 0.487 15 A N 4.416 127.247 122.820 0.018 0.000 2.048 15 A HA 0.372 4.686 4.320 -0.011 0.000 0.197 15 A C 0.546 178.095 177.584 -0.059 0.000 1.486 15 A CA 0.508 52.537 52.037 -0.013 0.000 1.029 15 A CB 0.214 19.208 19.000 -0.009 0.000 1.101 15 A HN 0.958 nan 8.150 nan 0.000 0.470 16 N N -1.438 117.214 118.700 -0.080 0.000 3.179 16 N HA 0.036 4.769 4.740 -0.011 0.000 0.250 16 N C -0.541 174.819 175.510 -0.249 0.000 1.507 16 N CA -0.133 52.826 53.050 -0.151 0.000 0.883 16 N CB 0.079 38.493 38.487 -0.121 0.000 1.435 16 N HN -0.031 nan 8.380 nan 0.000 0.532 17 N N -0.068 118.392 118.700 -0.400 0.000 2.571 17 N HA -0.062 4.672 4.740 -0.011 0.000 0.189 17 N C 0.052 175.314 175.510 -0.414 0.000 1.154 17 N CA 0.605 53.176 53.050 -0.799 0.000 0.907 17 N CB -0.093 37.961 38.487 -0.721 0.000 0.977 17 N HN 0.514 nan 8.380 nan 0.000 0.449 18 K N -0.402 119.907 120.400 -0.152 0.000 2.387 18 K HA 0.214 4.527 4.320 -0.011 0.000 0.203 18 K C -0.165 176.466 176.600 0.052 0.000 1.030 18 K CA -0.233 56.048 56.287 -0.011 0.000 1.099 18 K CB 0.680 33.166 32.500 -0.024 0.000 0.863 18 K HN -0.019 nan 8.250 nan 0.000 0.529 19 S N 1.656 117.396 115.700 0.067 0.000 2.564 19 S HA 0.118 4.581 4.470 -0.011 0.000 0.278 19 S C 1.629 176.327 174.600 0.163 0.000 1.333 19 S CA -0.410 57.851 58.200 0.102 0.000 1.048 19 S CB 0.560 63.822 63.200 0.103 0.000 0.900 19 S HN 0.090 nan 8.310 nan 0.000 0.505 20 I N 2.346 122.986 120.570 0.116 0.000 2.208 20 I HA -0.221 3.942 4.170 -0.011 0.000 0.245 20 I C 2.520 178.716 176.117 0.131 0.000 1.097 20 I CA 1.590 62.958 61.300 0.113 0.000 1.363 20 I CB -1.715 36.337 38.000 0.086 0.000 1.051 20 I HN 0.744 nan 8.210 nan 0.000 0.413 21 A N -0.166 122.741 122.820 0.144 0.000 2.019 21 A HA -0.264 4.050 4.320 -0.011 0.000 0.219 21 A C 2.320 180.032 177.584 0.212 0.000 1.164 21 A CA 1.316 53.455 52.037 0.168 0.000 0.644 21 A CB -0.960 18.144 19.000 0.174 0.000 0.805 21 A HN 0.545 nan 8.150 nan 0.000 0.449 22 Y N 0.377 120.745 120.300 0.113 0.000 2.220 22 Y HA 0.075 4.618 4.550 -0.011 0.000 0.291 22 Y C 2.355 178.321 175.900 0.110 0.000 1.129 22 Y CA 1.275 59.438 58.100 0.104 0.000 1.161 22 Y CB -0.604 37.876 38.460 0.033 0.000 0.997 22 Y HN 0.224 nan 8.280 nan 0.000 0.522 23 G N 0.914 109.739 108.800 0.041 0.000 2.418 23 G HA2 -0.257 3.696 3.960 -0.011 0.000 0.217 23 G HA3 -0.257 3.696 3.960 -0.011 0.000 0.217 23 G C 1.660 176.525 174.900 -0.058 0.000 1.158 23 G CA 1.405 46.486 45.100 -0.032 0.000 0.771 23 G HN 0.505 nan 8.290 nan 0.000 0.545 24 I N 1.258 121.836 120.570 0.014 0.000 2.315 24 I HA -0.132 4.032 4.170 -0.011 0.000 0.248 24 I C 3.246 179.385 176.117 0.036 0.000 1.117 24 I CA 0.870 62.189 61.300 0.032 0.000 1.404 24 I CB -0.173 37.867 38.000 0.066 0.000 1.071 24 I HN 0.249 nan 8.210 nan 0.000 0.419 25 A N 0.151 123.001 122.820 0.051 0.000 1.898 25 A HA -0.263 4.051 4.320 -0.011 0.000 0.216 25 A C 2.323 179.943 177.584 0.061 0.000 1.181 25 A CA 1.652 53.769 52.037 0.133 0.000 0.620 25 A CB -0.647 18.546 19.000 0.321 0.000 0.819 25 A HN 0.493 nan 8.150 nan 0.000 0.442 26 Q N -0.344 119.347 119.800 -0.181 0.000 2.050 26 Q HA -0.186 4.148 4.340 -0.011 0.000 0.202 26 Q C 2.319 178.349 176.000 0.050 0.000 0.980 26 Q CA 2.110 57.826 55.803 -0.146 0.000 0.840 26 Q CB -0.269 28.227 28.738 -0.405 0.000 0.898 26 Q HN 0.606 nan 8.270 nan 0.000 0.424 27 S N -0.815 114.892 115.700 0.011 0.000 2.368 27 S HA -0.154 4.309 4.470 -0.011 0.000 0.225 27 S C 2.044 176.681 174.600 0.063 0.000 1.030 27 S CA 1.358 59.581 58.200 0.038 0.000 0.999 27 S CB -0.567 62.647 63.200 0.024 0.000 0.844 27 S HN 0.667 nan 8.310 nan 0.000 0.459 28 C N 0.720 120.065 119.300 0.075 0.000 2.425 28 C HA 0.041 4.494 4.460 -0.011 0.000 0.277 28 C C 2.243 177.347 174.990 0.190 0.000 1.280 28 C CA 0.699 59.769 59.018 0.088 0.000 1.744 28 C CB -1.857 25.940 27.740 0.095 0.000 1.989 28 C HN 0.774 nan 8.230 nan 0.000 0.491 29 F N 2.204 122.194 119.950 0.067 0.000 2.102 29 F HA -0.187 4.333 4.527 -0.011 0.000 0.298 29 F C 2.110 177.944 175.800 0.056 0.000 1.105 29 F CA 1.923 59.969 58.000 0.077 0.000 1.239 29 F CB -0.491 38.553 39.000 0.072 0.000 0.991 29 F HN 0.315 nan 8.300 nan 0.000 0.474 30 N N -0.488 118.166 118.700 -0.076 0.000 2.443 30 N HA -0.171 4.562 4.740 -0.011 0.000 0.184 30 N C 0.767 176.201 175.510 -0.126 0.000 1.037 30 N CA 0.478 53.424 53.050 -0.173 0.000 0.896 30 N CB -0.034 38.430 38.487 -0.038 0.000 0.959 30 N HN 0.336 nan 8.380 nan 0.000 0.442 31 Q N -0.495 119.273 119.800 -0.055 0.000 2.204 31 Q HA 0.187 4.520 4.340 -0.011 0.000 0.209 31 Q C 0.927 176.914 176.000 -0.023 0.000 0.861 31 Q CA -0.043 55.752 55.803 -0.013 0.000 0.971 31 Q CB 0.850 29.617 28.738 0.049 0.000 1.095 31 Q HN 0.408 nan 8.270 nan 0.000 0.486 32 G N 0.558 109.311 108.800 -0.077 0.000 2.159 32 G HA2 -0.295 3.658 3.960 -0.011 0.000 0.256 32 G HA3 -0.295 3.658 3.960 -0.011 0.000 0.256 32 G C 0.428 175.367 174.900 0.065 0.000 0.977 32 G CA 0.173 45.246 45.100 -0.045 0.000 0.652 32 G HN 0.585 nan 8.290 nan 0.000 0.531 33 A N -0.237 122.672 122.820 0.147 0.000 2.425 33 A HA 0.647 4.960 4.320 -0.011 0.000 0.242 33 A C 0.692 178.421 177.584 0.242 0.000 1.077 33 A CA 1.161 53.345 52.037 0.245 0.000 0.781 33 A CB 0.440 19.684 19.000 0.407 0.000 1.020 33 A HN 0.733 nan 8.150 nan 0.000 0.494 34 T N 2.772 117.427 114.554 0.168 0.000 2.753 34 T HA 0.501 4.844 4.350 -0.011 0.000 0.297 34 T C -0.106 174.617 174.700 0.038 0.000 0.981 34 T CA 0.119 62.298 62.100 0.133 0.000 0.956 34 T CB -0.331 68.592 68.868 0.091 0.000 0.936 34 T HN 0.419 nan 8.240 nan 0.000 0.463 35 L N 2.476 123.730 121.223 0.052 0.000 2.352 35 L HA 0.902 5.236 4.340 -0.011 0.000 0.269 35 L C 0.239 176.995 176.870 -0.191 0.000 1.034 35 L CA -1.093 53.644 54.840 -0.171 0.000 0.806 35 L CB 1.259 43.166 42.059 -0.253 0.000 1.244 35 L HN 0.590 nan 8.230 nan 0.000 0.447 36 A N 1.393 123.931 122.820 -0.470 0.000 2.449 36 A HA 0.858 5.171 4.320 -0.011 0.000 0.302 36 A C -1.427 175.791 177.584 -0.610 0.000 1.048 36 A CA -0.344 51.500 52.037 -0.321 0.000 0.708 36 A CB 1.108 20.017 19.000 -0.152 0.000 1.274 36 A HN 0.462 nan 8.150 nan 0.000 0.410 37 F N 0.340 120.236 119.950 -0.090 0.000 2.593 37 F HA 0.764 5.285 4.527 -0.011 0.000 0.320 37 F C 0.812 176.589 175.800 -0.037 0.000 1.060 37 F CA -0.175 57.806 58.000 -0.031 0.000 0.940 37 F CB 2.813 41.812 39.000 -0.003 0.000 1.268 37 F HN 0.660 nan 8.300 nan 0.000 0.475 38 T N -1.120 113.571 114.554 0.228 0.000 2.916 38 T HA 0.778 5.121 4.350 -0.011 0.000 0.292 38 T C -1.424 173.365 174.700 0.147 0.000 1.055 38 T CA -0.802 61.355 62.100 0.095 0.000 1.009 38 T CB 1.915 70.795 68.868 0.021 0.000 1.118 38 T HN 0.605 nan 8.240 nan 0.000 0.497 39 Y N 0.465 120.794 120.300 0.048 0.000 2.524 39 Y HA 0.703 5.247 4.550 -0.009 0.000 0.347 39 Y C 0.562 176.470 175.900 0.013 0.000 1.005 39 Y CA -1.642 56.470 58.100 0.020 0.000 1.025 39 Y CB 1.138 39.597 38.460 -0.001 0.000 1.275 39 Y HN 0.583 nan 8.280 nan 0.000 0.460 40 L N 2.061 123.384 121.223 0.166 0.000 2.005 40 L HA 0.073 4.406 4.340 -0.011 0.000 0.207 40 L C -0.151 176.812 176.870 0.156 0.000 1.072 40 L CA 1.825 56.719 54.840 0.090 0.000 0.744 40 L CB -0.551 41.530 42.059 0.037 0.000 0.895 40 L HN 0.998 nan 8.230 nan 0.000 0.433 41 N N -3.311 115.531 118.700 0.237 0.000 2.902 41 N HA 0.171 4.905 4.740 -0.011 0.000 0.268 41 N C 0.100 175.731 175.510 0.202 0.000 1.450 41 N CA -0.502 52.677 53.050 0.215 0.000 0.819 41 N CB 0.232 38.770 38.487 0.086 0.000 1.540 41 N HN -0.008 nan 8.380 nan 0.000 0.545 42 E N -0.704 119.555 120.200 0.099 0.000 2.333 42 E HA -0.150 4.194 4.350 -0.011 0.000 0.198 42 E C 0.843 177.381 176.600 -0.104 0.000 1.007 42 E CA 0.922 57.291 56.400 -0.052 0.000 0.845 42 E CB 0.025 29.712 29.700 -0.022 0.000 0.766 42 E HN 0.556 nan 8.360 nan 0.000 0.507 43 S N 0.260 115.930 115.700 -0.050 0.000 2.371 43 S HA -0.043 4.420 4.470 -0.011 0.000 0.224 43 S C 1.847 176.398 174.600 -0.083 0.000 1.029 43 S CA 0.584 58.746 58.200 -0.062 0.000 0.978 43 S CB 0.037 63.215 63.200 -0.038 0.000 0.833 43 S HN 0.190 nan 8.310 nan 0.000 0.466 44 L N 1.302 122.490 121.223 -0.060 0.000 2.217 44 L HA 0.085 4.418 4.340 -0.011 0.000 0.211 44 L C 2.663 179.452 176.870 -0.134 0.000 1.107 44 L CA 1.244 56.050 54.840 -0.058 0.000 0.783 44 L CB -0.464 41.604 42.059 0.015 0.000 0.919 44 L HN 0.452 nan 8.230 nan 0.000 0.442 45 E N 0.687 120.716 120.200 -0.285 0.000 2.204 45 E HA -0.260 4.083 4.350 -0.011 0.000 0.195 45 E C 2.049 178.437 176.600 -0.354 0.000 0.990 45 E CA 0.819 56.864 56.400 -0.592 0.000 0.821 45 E CB 0.144 29.102 29.700 -1.237 0.000 0.750 45 E HN 0.191 nan 8.360 nan 0.000 0.477 46 K N 0.637 120.891 120.400 -0.243 0.000 2.280 46 K HA -0.116 4.198 4.320 -0.011 0.000 0.202 46 K C 1.747 178.251 176.600 -0.160 0.000 1.047 46 K CA 0.919 57.099 56.287 -0.178 0.000 0.942 46 K CB 0.085 32.506 32.500 -0.132 0.000 0.739 46 K HN 0.152 nan 8.250 nan 0.000 0.457 47 R N -1.165 119.238 120.500 -0.162 0.000 2.221 47 R HA 0.102 4.435 4.340 -0.011 0.000 0.195 47 R C 2.129 178.317 176.300 -0.186 0.000 0.956 47 R CA 0.119 56.124 56.100 -0.158 0.000 1.064 47 R CB 0.240 30.459 30.300 -0.135 0.000 1.049 47 R HN -0.116 nan 8.270 nan 0.000 0.534 48 V N 1.346 121.151 119.914 -0.180 0.000 2.515 48 V HA -0.192 3.921 4.120 -0.011 0.000 0.250 48 V C 2.311 178.253 176.094 -0.254 0.000 1.058 48 V CA 1.573 63.753 62.300 -0.200 0.000 1.064 48 V CB -0.445 31.331 31.823 -0.079 0.000 0.675 48 V HN 0.244 nan 8.190 nan 0.000 0.461 49 R N 0.328 120.695 120.500 -0.221 0.000 2.075 49 R HA -0.092 4.241 4.340 -0.011 0.000 0.230 49 R C 0.270 176.453 176.300 -0.194 0.000 1.140 49 R CA 2.071 58.053 56.100 -0.196 0.000 0.928 49 R CB -1.918 28.273 30.300 -0.181 0.000 0.834 49 R HN 0.459 nan 8.270 nan 0.000 0.429 50 P HA -0.174 nan 4.420 nan 0.000 0.216 50 P C 1.661 178.852 177.300 -0.182 0.000 1.153 50 P CA 1.444 64.451 63.100 -0.155 0.000 0.858 50 P CB -0.211 31.407 31.700 -0.136 0.000 0.789 51 I N 0.122 120.554 120.570 -0.230 0.000 2.151 51 I HA -0.297 3.866 4.170 -0.011 0.000 0.243 51 I C 2.623 178.540 176.117 -0.334 0.000 1.080 51 I CA 1.776 62.927 61.300 -0.248 0.000 1.339 51 I CB -0.769 37.050 38.000 -0.301 0.000 1.039 51 I HN -0.071 nan 8.210 nan 0.000 0.409 52 A N -0.044 122.491 122.820 -0.475 0.000 1.908 52 A HA -0.289 4.024 4.320 -0.011 0.000 0.218 52 A C 2.211 179.678 177.584 -0.195 0.000 1.181 52 A CA 1.783 53.549 52.037 -0.452 0.000 0.627 52 A CB -0.673 18.154 19.000 -0.289 0.000 0.818 52 A HN 0.529 nan 8.150 nan 0.000 0.445 53 Q N -0.938 118.759 119.800 -0.173 0.000 2.050 53 Q HA -0.221 4.112 4.340 -0.011 0.000 0.202 53 Q C 2.096 178.012 176.000 -0.140 0.000 0.980 53 Q CA 1.462 57.187 55.803 -0.130 0.000 0.840 53 Q CB -0.286 28.388 28.738 -0.108 0.000 0.898 53 Q HN 0.877 nan 8.270 nan 0.000 0.424 54 E N 0.927 121.041 120.200 -0.144 0.000 2.333 54 E HA -0.178 4.165 4.350 -0.011 0.000 0.200 54 E C 0.649 177.072 176.600 -0.295 0.000 1.010 54 E CA 0.627 56.949 56.400 -0.130 0.000 0.841 54 E CB 0.095 29.756 29.700 -0.066 0.000 0.757 54 E HN 0.319 nan 8.360 nan 0.000 0.508 55 L N 1.137 122.100 121.223 -0.433 0.000 3.094 55 L HA 0.197 4.530 4.340 -0.011 0.000 0.254 55 L C 0.390 176.822 176.870 -0.729 0.000 1.298 55 L CA -0.325 53.901 54.840 -1.024 0.000 1.050 55 L CB -0.413 41.301 42.059 -0.574 0.000 1.420 55 L HN 0.170 nan 8.230 nan 0.000 0.548 56 N N 1.205 119.702 118.700 -0.338 0.000 2.708 56 N HA -0.224 4.509 4.740 -0.011 0.000 0.251 56 N C -0.249 175.243 175.510 -0.030 0.000 1.017 56 N CA 0.551 53.568 53.050 -0.054 0.000 0.742 56 N CB -0.103 38.499 38.487 0.191 0.000 0.943 56 N HN 0.370 nan 8.380 nan 0.000 0.539 57 S N 0.148 115.817 115.700 -0.051 0.000 2.552 57 S HA 0.565 5.029 4.470 -0.011 0.000 0.314 57 S C -2.131 172.374 174.600 -0.160 0.000 1.099 57 S CA -1.180 57.001 58.200 -0.030 0.000 1.070 57 S CB 1.753 65.086 63.200 0.222 0.000 0.998 57 S HN 0.214 nan 8.310 nan 0.000 0.474 58 P HA 0.287 nan 4.420 nan 0.000 0.280 58 P C -1.145 175.829 177.300 -0.543 0.000 1.431 58 P CA -0.093 62.727 63.100 -0.465 0.000 1.058 58 P CB -0.169 31.231 31.700 -0.500 0.000 1.521 59 Y N 0.082 120.315 120.300 -0.112 0.000 2.593 59 Y HA 0.418 4.962 4.550 -0.010 0.000 0.331 59 Y C 0.194 175.746 175.900 -0.580 0.000 0.986 59 Y CA -1.345 56.542 58.100 -0.355 0.000 1.262 59 Y CB 1.067 39.350 38.460 -0.295 0.000 1.098 59 Y HN -0.327 nan 8.280 nan 0.000 0.506 60 V N 4.917 124.561 119.914 -0.450 0.000 2.443 60 V HA 0.459 4.573 4.120 -0.011 0.000 0.293 60 V C -0.975 175.018 176.094 -0.167 0.000 1.021 60 V CA -1.145 61.016 62.300 -0.232 0.000 0.848 60 V CB 0.670 32.519 31.823 0.043 0.000 0.998 60 V HN 0.455 nan 8.190 nan 0.000 0.424 61 Y N 1.249 121.608 120.300 0.099 0.000 2.598 61 Y HA 0.614 5.159 4.550 -0.009 0.000 0.340 61 Y C 0.204 175.690 175.900 -0.690 0.000 1.038 61 Y CA -1.560 56.450 58.100 -0.149 0.000 1.100 61 Y CB 1.249 39.628 38.460 -0.135 0.000 1.281 61 Y HN 0.610 nan 8.280 nan 0.000 0.488 62 E N 2.284 122.062 120.200 -0.703 0.000 2.249 62 E HA 0.533 4.876 4.350 -0.011 0.000 0.280 62 E C -1.617 174.642 176.600 -0.569 0.000 1.016 62 E CA -0.579 55.168 56.400 -1.089 0.000 0.830 62 E CB 0.932 30.164 29.700 -0.779 0.000 1.081 62 E HN 0.608 nan 8.360 nan 0.000 0.395 63 L N 5.087 126.091 121.223 -0.365 0.000 2.752 63 L HA 0.254 4.588 4.340 -0.011 0.000 0.257 63 L C -2.002 174.843 176.870 -0.042 0.000 0.968 63 L CA -0.497 54.247 54.840 -0.161 0.000 0.953 63 L CB 1.591 43.495 42.059 -0.258 0.000 1.286 63 L HN 0.685 nan 8.230 nan 0.000 0.443 64 D N 3.761 124.231 120.400 0.116 0.000 2.427 64 D HA 0.203 4.836 4.640 -0.011 0.000 0.226 64 D C 1.362 177.619 176.300 -0.071 0.000 1.076 64 D CA -0.343 53.647 54.000 -0.018 0.000 0.849 64 D CB 1.787 42.550 40.800 -0.061 0.000 1.052 64 D HN 0.423 nan 8.370 nan 0.000 0.515 65 V N 2.446 122.361 119.914 0.000 0.000 2.794 65 V HA -0.214 3.899 4.120 -0.011 0.000 0.260 65 V C 1.597 177.854 176.094 0.271 0.000 1.103 65 V CA 2.145 64.559 62.300 0.191 0.000 1.125 65 V CB -1.241 30.748 31.823 0.276 0.000 0.702 65 V HN 0.537 nan 8.190 nan 0.000 0.494 66 S N -1.058 114.702 115.700 0.100 0.000 2.562 66 S HA 0.173 4.637 4.470 -0.011 0.000 0.221 66 S C 0.775 175.390 174.600 0.025 0.000 0.975 66 S CA -0.022 58.223 58.200 0.075 0.000 0.918 66 S CB -0.322 62.889 63.200 0.019 0.000 0.772 66 S HN 0.613 nan 8.310 nan 0.000 0.531 67 K N 1.872 122.238 120.400 -0.056 0.000 2.354 67 K HA 0.407 4.720 4.320 -0.011 0.000 0.257 67 K C 0.339 176.967 176.600 0.046 0.000 1.062 67 K CA -0.164 56.028 56.287 -0.158 0.000 0.971 67 K CB 1.021 33.141 32.500 -0.632 0.000 1.305 67 K HN 0.179 nan 8.250 nan 0.000 0.449 68 E N 1.726 122.017 120.200 0.152 0.000 2.171 68 E HA -0.260 4.083 4.350 -0.011 0.000 0.197 68 E C 1.368 178.128 176.600 0.267 0.000 0.997 68 E CA 1.382 57.944 56.400 0.270 0.000 0.810 68 E CB 0.279 30.055 29.700 0.128 0.000 0.738 68 E HN 0.585 nan 8.360 nan 0.000 0.467 69 E N 0.498 120.794 120.200 0.160 0.000 2.208 69 E HA -0.217 4.126 4.350 -0.011 0.000 0.193 69 E C 1.398 178.131 176.600 0.222 0.000 0.988 69 E CA 1.144 57.642 56.400 0.163 0.000 0.828 69 E CB -0.505 29.272 29.700 0.127 0.000 0.763 69 E HN 0.598 nan 8.360 nan 0.000 0.478 70 H N -0.813 118.269 119.070 0.020 0.000 2.456 70 H HA -0.050 4.499 4.556 -0.012 0.000 0.296 70 H C 1.532 176.765 175.328 -0.158 0.000 1.079 70 H CA 1.062 57.043 56.048 -0.112 0.000 1.322 70 H CB -0.050 29.578 29.762 -0.222 0.000 1.388 70 H HN 0.154 nan 8.280 nan 0.000 0.538 71 F N 1.261 121.284 119.950 0.122 0.000 2.163 71 F HA -0.134 4.388 4.527 -0.008 0.000 0.297 71 F C 2.399 178.231 175.800 0.053 0.000 1.094 71 F CA 0.886 58.928 58.000 0.068 0.000 1.290 71 F CB -0.019 39.014 39.000 0.054 0.000 1.017 71 F HN -0.072 nan 8.300 nan 0.000 0.483 72 K N 0.087 120.624 120.400 0.227 0.000 2.063 72 K HA -0.126 4.187 4.320 -0.011 0.000 0.208 72 K C 2.191 178.847 176.600 0.094 0.000 1.048 72 K CA 1.623 57.987 56.287 0.129 0.000 0.928 72 K CB -0.795 31.756 32.500 0.085 0.000 0.713 72 K HN 0.195 nan 8.250 nan 0.000 0.442 73 S N 1.768 117.490 115.700 0.038 0.000 2.368 73 S HA -0.146 4.318 4.470 -0.011 0.000 0.225 73 S C 1.947 176.475 174.600 -0.119 0.000 1.030 73 S CA 0.908 59.081 58.200 -0.045 0.000 0.999 73 S CB -0.317 62.826 63.200 -0.096 0.000 0.844 73 S HN 0.170 nan 8.310 nan 0.000 0.459 74 L N 0.889 122.036 121.223 -0.127 0.000 1.990 74 L HA -0.157 4.176 4.340 -0.011 0.000 0.213 74 L C 2.089 178.862 176.870 -0.162 0.000 1.072 74 L CA 1.866 56.577 54.840 -0.215 0.000 0.755 74 L CB -0.901 41.084 42.059 -0.124 0.000 0.889 74 L HN 0.363 nan 8.230 nan 0.000 0.432 75 Y N 0.560 120.797 120.300 -0.104 0.000 2.114 75 Y HA -0.344 4.205 4.550 -0.002 0.000 0.282 75 Y C 2.335 178.162 175.900 -0.120 0.000 1.165 75 Y CA 2.472 60.523 58.100 -0.082 0.000 1.148 75 Y CB -0.539 37.905 38.460 -0.026 0.000 0.972 75 Y HN 0.434 nan 8.280 nan 0.000 0.504 76 N N -0.880 117.843 118.700 0.038 0.000 2.166 76 N HA -0.188 4.546 4.740 -0.011 0.000 0.186 76 N C 1.923 177.313 175.510 -0.200 0.000 1.019 76 N CA 1.221 54.242 53.050 -0.050 0.000 0.856 76 N CB -0.219 38.275 38.487 0.012 0.000 0.993 76 N HN 0.226 nan 8.380 nan 0.000 0.426 77 S N 0.466 115.981 115.700 -0.308 0.000 2.344 77 S HA -0.127 4.336 4.470 -0.011 0.000 0.217 77 S C 2.388 176.732 174.600 -0.426 0.000 1.033 77 S CA 1.475 59.392 58.200 -0.473 0.000 1.017 77 S CB -0.431 62.152 63.200 -1.029 0.000 0.941 77 S HN 0.366 nan 8.310 nan 0.000 0.430 78 V N 0.994 120.629 119.914 -0.465 0.000 2.594 78 V HA -0.074 4.039 4.120 -0.011 0.000 0.253 78 V C 2.030 177.941 176.094 -0.305 0.000 1.069 78 V CA 1.973 64.085 62.300 -0.314 0.000 1.082 78 V CB -0.725 30.943 31.823 -0.259 0.000 0.680 78 V HN 0.362 nan 8.190 nan 0.000 0.469 79 K N 0.655 120.840 120.400 -0.359 0.000 2.155 79 K HA -0.169 4.145 4.320 -0.011 0.000 0.203 79 K C 2.340 178.818 176.600 -0.204 0.000 1.052 79 K CA 1.625 57.716 56.287 -0.327 0.000 0.948 79 K CB -0.094 32.145 32.500 -0.435 0.000 0.728 79 K HN 0.620 nan 8.250 nan 0.000 0.448 80 K N 0.180 120.476 120.400 -0.172 0.000 2.067 80 K HA -0.088 4.225 4.320 -0.011 0.000 0.203 80 K C 1.120 177.678 176.600 -0.069 0.000 1.048 80 K CA 1.516 57.745 56.287 -0.096 0.000 0.954 80 K CB 0.152 32.612 32.500 -0.067 0.000 0.737 80 K HN 0.039 nan 8.250 nan 0.000 0.444 81 D N 0.403 120.753 120.400 -0.083 0.000 2.194 81 D HA -0.018 4.615 4.640 -0.011 0.000 0.204 81 D C 1.486 177.623 176.300 -0.271 0.000 0.964 81 D CA 0.935 54.897 54.000 -0.063 0.000 0.846 81 D CB 0.384 41.212 40.800 0.047 0.000 0.962 81 D HN 0.239 nan 8.370 nan 0.000 0.490 82 L N -1.665 119.370 121.223 -0.314 0.000 3.039 82 L HA 0.304 4.637 4.340 -0.011 0.000 0.269 82 L C 1.742 178.493 176.870 -0.198 0.000 1.169 82 L CA 0.270 54.921 54.840 -0.316 0.000 0.986 82 L CB 0.895 42.701 42.059 -0.423 0.000 1.377 82 L HN 0.073 nan 8.230 nan 0.000 0.575 83 G N 1.109 109.803 108.800 -0.177 0.000 2.934 83 G HA2 -0.395 3.559 3.960 -0.011 0.000 0.231 83 G HA3 -0.395 3.559 3.960 -0.011 0.000 0.231 83 G C 0.401 175.209 174.900 -0.153 0.000 1.235 83 G CA 0.751 45.765 45.100 -0.144 0.000 0.812 83 G HN 0.571 nan 8.290 nan 0.000 0.521 84 S N -1.243 114.366 115.700 -0.153 0.000 2.625 84 S HA 0.794 5.257 4.470 -0.011 0.000 0.271 84 S C -1.565 172.945 174.600 -0.150 0.000 1.161 84 S CA -0.851 57.268 58.200 -0.136 0.000 0.820 84 S CB 2.495 65.640 63.200 -0.091 0.000 1.137 84 S HN 0.970 nan 8.310 nan 0.000 0.470 85 L N 1.581 122.728 121.223 -0.128 0.000 2.385 85 L HA 0.579 4.913 4.340 -0.011 0.000 0.273 85 L C 0.065 176.882 176.870 -0.088 0.000 0.990 85 L CA -0.145 54.607 54.840 -0.147 0.000 0.821 85 L CB 1.816 43.789 42.059 -0.144 0.000 1.279 85 L HN 0.932 nan 8.230 nan 0.000 0.412 86 D N 2.322 122.663 120.400 -0.098 0.000 2.380 86 D HA 0.114 4.747 4.640 -0.011 0.000 0.212 86 D C -0.229 176.167 176.300 0.160 0.000 1.021 86 D CA 1.026 55.049 54.000 0.038 0.000 0.884 86 D CB 0.914 41.775 40.800 0.101 0.000 1.001 86 D HN 0.326 nan 8.370 nan 0.000 0.506 87 F N -0.286 119.661 119.950 -0.005 0.000 2.668 87 F HA 0.598 5.119 4.527 -0.011 0.000 0.309 87 F C -1.759 174.043 175.800 0.004 0.000 1.117 87 F CA -1.338 56.663 58.000 0.003 0.000 0.951 87 F CB 1.112 40.115 39.000 0.005 0.000 1.323 87 F HN -0.378 nan 8.300 nan 0.000 0.451 88 I N 2.525 123.271 120.570 0.294 0.000 2.582 88 I HA 0.556 4.719 4.170 -0.011 0.000 0.292 88 I C -1.314 174.962 176.117 0.265 0.000 1.066 88 I CA -1.329 60.083 61.300 0.186 0.000 1.053 88 I CB 2.348 40.419 38.000 0.118 0.000 1.241 88 I HN 0.533 nan 8.210 nan 0.000 0.421 89 V N 4.885 124.939 119.914 0.232 0.000 2.378 89 V HA 0.244 4.358 4.120 -0.011 0.000 0.288 89 V C -0.207 176.006 176.094 0.197 0.000 1.016 89 V CA -0.497 61.931 62.300 0.214 0.000 0.840 89 V CB 1.319 33.267 31.823 0.209 0.000 0.994 89 V HN 0.636 nan 8.190 nan 0.000 0.431 90 H N 4.226 123.359 119.070 0.105 0.000 2.628 90 H HA 0.342 4.891 4.556 -0.011 0.000 0.250 90 H C -0.255 175.129 175.328 0.093 0.000 1.442 90 H CA -0.045 56.060 56.048 0.095 0.000 1.282 90 H CB 1.151 30.962 29.762 0.083 0.000 1.487 90 H HN 0.567 nan 8.280 nan 0.000 0.544 91 S N 5.274 120.901 115.700 -0.121 0.000 2.514 91 S HA 0.367 4.830 4.470 -0.011 0.000 0.179 91 S C -0.951 173.569 174.600 -0.133 0.000 1.409 91 S CA -0.472 57.685 58.200 -0.072 0.000 1.138 91 S CB -0.617 62.604 63.200 0.035 0.000 1.217 91 S HN 0.347 nan 8.310 nan 0.000 0.493 92 V N 2.175 121.912 119.914 -0.295 0.000 2.709 92 V HA 0.956 5.069 4.120 -0.011 0.000 0.308 92 V C -0.286 175.778 176.094 -0.050 0.000 1.062 92 V CA -0.483 61.717 62.300 -0.166 0.000 0.901 92 V CB 1.670 33.380 31.823 -0.189 0.000 1.003 92 V HN 0.703 nan 8.190 nan 0.000 0.425 93 A N 4.088 126.932 122.820 0.040 0.000 2.594 93 A HA 0.933 5.246 4.320 -0.011 0.000 0.296 93 A C -1.766 175.922 177.584 0.174 0.000 1.061 93 A CA -0.402 51.688 52.037 0.089 0.000 0.689 93 A CB 1.842 20.878 19.000 0.061 0.000 1.280 93 A HN 1.151 nan 8.150 nan 0.000 0.406 94 F N 0.443 120.377 119.950 -0.026 0.000 2.719 94 F HA 0.787 5.307 4.527 -0.012 0.000 0.309 94 F C -0.749 175.022 175.800 -0.048 0.000 1.138 94 F CA 0.450 58.429 58.000 -0.034 0.000 0.943 94 F CB 1.774 40.763 39.000 -0.019 0.000 1.304 94 F HN 1.668 nan 8.300 nan 0.000 0.445 95 A N 3.875 125.907 122.820 -1.314 0.000 2.582 95 A HA 0.676 4.990 4.320 -0.011 0.000 0.297 95 A C -3.177 173.716 177.584 -1.152 0.000 1.059 95 A CA -1.365 50.118 52.037 -0.923 0.000 0.705 95 A CB 1.054 19.783 19.000 -0.452 0.000 1.279 95 A HN 0.412 nan 8.150 nan 0.000 0.404 96 P HA 0.128 nan 4.420 nan 0.000 0.265 96 P C 0.654 177.799 177.300 -0.259 0.000 1.187 96 P CA 0.140 63.035 63.100 -0.341 0.000 0.766 96 P CB 0.658 32.286 31.700 -0.120 0.000 0.820 97 K N 2.384 122.697 120.400 -0.144 0.000 2.127 97 K HA -0.245 4.069 4.320 -0.011 0.000 0.208 97 K C 1.482 178.034 176.600 -0.080 0.000 1.047 97 K CA 1.943 58.176 56.287 -0.090 0.000 0.927 97 K CB -0.294 32.191 32.500 -0.024 0.000 0.716 97 K HN 0.482 nan 8.250 nan 0.000 0.450 98 E N -0.457 119.704 120.200 -0.066 0.000 2.077 98 E HA -0.120 4.223 4.350 -0.011 0.000 0.193 98 E C 1.905 178.464 176.600 -0.067 0.000 0.989 98 E CA 1.214 57.580 56.400 -0.056 0.000 0.800 98 E CB -0.372 29.306 29.700 -0.036 0.000 0.746 98 E HN 0.358 nan 8.360 nan 0.000 0.452 99 A N 0.623 123.393 122.820 -0.083 0.000 2.032 99 A HA -0.155 4.158 4.320 -0.011 0.000 0.221 99 A C 1.782 179.320 177.584 -0.076 0.000 1.165 99 A CA 1.193 53.183 52.037 -0.078 0.000 0.645 99 A CB -0.324 18.608 19.000 -0.112 0.000 0.807 99 A HN 0.179 nan 8.150 nan 0.000 0.453 100 L N -0.156 121.013 121.223 -0.090 0.000 2.592 100 L HA 0.168 4.501 4.340 -0.011 0.000 0.227 100 L C 0.881 177.728 176.870 -0.039 0.000 1.127 100 L CA 0.429 55.237 54.840 -0.052 0.000 0.884 100 L CB -0.402 41.622 42.059 -0.059 0.000 1.065 100 L HN 0.616 nan 8.230 nan 0.000 0.457 101 E N -2.316 117.821 120.200 -0.106 0.000 2.299 101 E HA 0.664 5.007 4.350 -0.011 0.000 0.260 101 E C 0.552 177.001 176.600 -0.252 0.000 0.944 101 E CA -0.507 55.744 56.400 -0.249 0.000 0.815 101 E CB 1.280 30.874 29.700 -0.177 0.000 1.252 101 E HN -0.039 nan 8.360 nan 0.000 0.418 102 G N 1.192 109.756 108.800 -0.394 0.000 2.564 102 G HA2 -0.296 3.657 3.960 -0.011 0.000 0.273 102 G HA3 -0.296 3.657 3.960 -0.011 0.000 0.273 102 G C 0.055 174.945 174.900 -0.017 0.000 1.242 102 G CA 0.248 45.248 45.100 -0.167 0.000 0.951 102 G HN 1.184 nan 8.290 nan 0.000 0.564 103 S N -1.282 114.444 115.700 0.043 0.000 2.767 103 S HA 0.702 5.165 4.470 -0.011 0.000 0.300 103 S C 1.388 176.035 174.600 0.079 0.000 1.123 103 S CA -0.031 58.231 58.200 0.103 0.000 0.992 103 S CB 1.798 65.052 63.200 0.090 0.000 1.138 103 S HN 1.214 nan 8.310 nan 0.000 0.550 104 L N 0.257 121.540 121.223 0.100 0.000 2.240 104 L HA 0.105 4.438 4.340 -0.011 0.000 0.211 104 L C 2.067 178.969 176.870 0.054 0.000 1.106 104 L CA 0.883 55.773 54.840 0.084 0.000 0.793 104 L CB -0.743 41.380 42.059 0.107 0.000 0.927 104 L HN 0.775 nan 8.230 nan 0.000 0.446 105 L N 0.094 121.345 121.223 0.047 0.000 2.012 105 L HA -0.264 4.069 4.340 -0.011 0.000 0.210 105 L C 2.196 179.074 176.870 0.013 0.000 1.073 105 L CA 1.700 56.555 54.840 0.024 0.000 0.748 105 L CB -0.421 41.652 42.059 0.023 0.000 0.891 105 L HN 0.325 nan 8.230 nan 0.000 0.431 106 E N -1.088 119.122 120.200 0.016 0.000 2.516 106 E HA -0.034 4.309 4.350 -0.011 0.000 0.199 106 E C 0.357 176.962 176.600 0.008 0.000 1.069 106 E CA 0.063 56.467 56.400 0.008 0.000 0.876 106 E CB -0.299 29.404 29.700 0.004 0.000 0.843 106 E HN 0.363 nan 8.360 nan 0.000 0.530 107 T N 2.148 116.712 114.554 0.017 0.000 2.871 107 T HA 0.046 4.389 4.350 -0.011 0.000 0.296 107 T C 0.391 175.104 174.700 0.022 0.000 0.998 107 T CA -0.059 62.059 62.100 0.029 0.000 1.162 107 T CB 0.684 69.590 68.868 0.064 0.000 0.947 107 T HN 0.183 nan 8.240 nan 0.000 0.536 108 S N 2.826 118.544 115.700 0.030 0.000 2.601 108 S HA 0.291 4.755 4.470 -0.011 0.000 0.271 108 S C 1.287 175.920 174.600 0.055 0.000 1.305 108 S CA -1.011 57.205 58.200 0.026 0.000 1.022 108 S CB 1.258 64.472 63.200 0.024 0.000 0.940 108 S HN 0.743 nan 8.310 nan 0.000 0.525 109 K N 1.198 121.616 120.400 0.031 0.000 2.160 109 K HA -0.152 4.161 4.320 -0.011 0.000 0.206 109 K C 2.263 178.943 176.600 0.133 0.000 1.047 109 K CA 1.543 57.863 56.287 0.055 0.000 0.930 109 K CB -0.496 32.010 32.500 0.010 0.000 0.720 109 K HN 0.689 nan 8.250 nan 0.000 0.450 110 S N 0.008 115.759 115.700 0.085 0.000 2.348 110 S HA -0.147 4.316 4.470 -0.011 0.000 0.221 110 S C 1.998 176.650 174.600 0.086 0.000 1.033 110 S CA 1.381 59.628 58.200 0.079 0.000 1.010 110 S CB -0.309 62.922 63.200 0.052 0.000 0.891 110 S HN 0.451 nan 8.310 nan 0.000 0.442 111 A N 0.309 123.174 122.820 0.074 0.000 2.015 111 A HA 0.059 4.373 4.320 -0.011 0.000 0.219 111 A C 1.939 179.556 177.584 0.055 0.000 1.163 111 A CA 1.405 53.464 52.037 0.037 0.000 0.646 111 A CB -0.972 18.031 19.000 0.006 0.000 0.806 111 A HN 0.690 nan 8.150 nan 0.000 0.448 112 F N 1.682 121.616 119.950 -0.026 0.000 2.031 112 F HA -0.215 4.305 4.527 -0.012 0.000 0.295 112 F C 2.092 177.887 175.800 -0.009 0.000 1.133 112 F CA 2.209 60.196 58.000 -0.021 0.000 1.188 112 F CB -0.380 38.612 39.000 -0.013 0.000 0.974 112 F HN 0.213 nan 8.300 nan 0.000 0.473 113 N N -0.069 118.683 118.700 0.088 0.000 2.104 113 N HA -0.175 4.558 4.740 -0.011 0.000 0.190 113 N C 1.858 177.334 175.510 -0.058 0.000 1.024 113 N CA 2.077 55.115 53.050 -0.019 0.000 0.853 113 N CB -1.069 37.475 38.487 0.095 0.000 1.008 113 N HN 0.348 nan 8.380 nan 0.000 0.424 114 T N 0.977 115.529 114.554 -0.003 0.000 2.746 114 T HA -0.054 4.289 4.350 -0.011 0.000 0.267 114 T C 1.920 176.625 174.700 0.008 0.000 1.039 114 T CA 1.389 63.513 62.100 0.039 0.000 1.142 114 T CB -0.232 68.690 68.868 0.090 0.000 0.866 114 T HN 0.381 nan 8.240 nan 0.000 0.444 115 A N 1.109 123.870 122.820 -0.098 0.000 1.929 115 A HA 0.037 4.350 4.320 -0.011 0.000 0.216 115 A C 2.271 179.766 177.584 -0.148 0.000 1.176 115 A CA 1.015 52.969 52.037 -0.138 0.000 0.628 115 A CB -0.397 18.478 19.000 -0.208 0.000 0.816 115 A HN 0.290 nan 8.150 nan 0.000 0.444 116 M N -0.048 119.395 119.600 -0.263 0.000 2.099 116 M HA -0.090 4.383 4.480 -0.011 0.000 0.262 116 M C 1.920 178.191 176.300 -0.047 0.000 1.067 116 M CA 1.435 56.594 55.300 -0.235 0.000 1.124 116 M CB -1.541 30.807 32.600 -0.420 0.000 1.353 116 M HN 0.533 nan 8.290 nan 0.000 0.410 117 E N 0.397 120.588 120.200 -0.016 0.000 2.007 117 E HA -0.171 4.172 4.350 -0.011 0.000 0.194 117 E C 2.017 178.708 176.600 0.151 0.000 0.999 117 E CA 1.151 57.605 56.400 0.089 0.000 0.811 117 E CB -0.137 29.597 29.700 0.056 0.000 0.762 117 E HN 0.313 nan 8.360 nan 0.000 0.450 118 I N 1.235 121.883 120.570 0.130 0.000 2.335 118 I HA -0.178 3.985 4.170 -0.011 0.000 0.251 118 I C 1.999 178.215 176.117 0.165 0.000 1.129 118 I CA 1.294 62.691 61.300 0.163 0.000 1.402 118 I CB -0.922 37.194 38.000 0.193 0.000 1.069 118 I HN -0.020 nan 8.210 nan 0.000 0.424 119 S N -0.653 115.122 115.700 0.124 0.000 2.517 119 S HA 0.160 4.623 4.470 -0.011 0.000 0.214 119 S C 1.755 176.451 174.600 0.160 0.000 0.991 119 S CA 0.012 58.292 58.200 0.134 0.000 0.906 119 S CB 0.732 63.969 63.200 0.062 0.000 0.789 119 S HN 0.222 nan 8.310 nan 0.000 0.513 120 V N -0.856 119.130 119.914 0.119 0.000 3.278 120 V HA 0.148 4.261 4.120 -0.011 0.000 0.215 120 V C 1.490 177.612 176.094 0.048 0.000 1.287 120 V CA 0.084 62.431 62.300 0.078 0.000 1.302 120 V CB -0.904 30.947 31.823 0.047 0.000 1.228 120 V HN 0.362 nan 8.190 nan 0.000 0.523 121 Y N 2.679 122.975 120.300 -0.006 0.000 2.193 121 Y HA -0.312 4.229 4.550 -0.015 0.000 0.285 121 Y C 2.844 178.734 175.900 -0.016 0.000 1.166 121 Y CA 1.978 60.062 58.100 -0.027 0.000 1.181 121 Y CB -0.329 38.113 38.460 -0.031 0.000 0.976 121 Y HN 0.401 nan 8.280 nan 0.000 0.520 122 S N -0.498 115.228 115.700 0.042 0.000 2.419 122 S HA -0.230 4.233 4.470 -0.011 0.000 0.235 122 S C 1.985 176.584 174.600 -0.001 0.000 1.019 122 S CA 1.357 59.620 58.200 0.104 0.000 0.982 122 S CB -0.996 62.404 63.200 0.333 0.000 0.789 122 S HN 0.490 nan 8.310 nan 0.000 0.490 123 L N 1.282 122.376 121.223 -0.214 0.000 2.072 123 L HA 0.201 4.534 4.340 -0.011 0.000 0.205 123 L C 2.238 178.908 176.870 -0.333 0.000 1.079 123 L CA 1.439 55.957 54.840 -0.537 0.000 0.752 123 L CB -0.556 41.075 42.059 -0.714 0.000 0.906 123 L HN 0.362 nan 8.230 nan 0.000 0.436 124 I N -0.279 120.055 120.570 -0.394 0.000 2.142 124 I HA -0.310 3.853 4.170 -0.011 0.000 0.240 124 I C 2.546 178.379 176.117 -0.473 0.000 1.078 124 I CA 1.883 62.928 61.300 -0.426 0.000 1.343 124 I CB -0.396 37.259 38.000 -0.576 0.000 1.046 124 I HN 0.435 nan 8.210 nan 0.000 0.405 125 E N 1.118 120.894 120.200 -0.707 0.000 2.051 125 E HA -0.275 4.068 4.350 -0.011 0.000 0.192 125 E C 2.213 178.519 176.600 -0.491 0.000 0.991 125 E CA 1.241 57.227 56.400 -0.690 0.000 0.799 125 E CB -0.078 29.063 29.700 -0.931 0.000 0.748 125 E HN 0.284 nan 8.360 nan 0.000 0.449 126 L N 0.732 121.832 121.223 -0.204 0.000 2.012 126 L HA -0.150 4.184 4.340 -0.011 0.000 0.210 126 L C 2.227 179.135 176.870 0.064 0.000 1.073 126 L CA 2.293 57.241 54.840 0.179 0.000 0.748 126 L CB -0.866 41.382 42.059 0.314 0.000 0.891 126 L HN 0.149 nan 8.230 nan 0.000 0.431 127 T N -0.630 113.904 114.554 -0.034 0.000 2.857 127 T HA -0.134 4.209 4.350 -0.011 0.000 0.266 127 T C 1.809 176.493 174.700 -0.027 0.000 1.048 127 T CA 1.426 63.513 62.100 -0.022 0.000 1.139 127 T CB -0.383 68.454 68.868 -0.052 0.000 0.874 127 T HN 0.500 nan 8.240 nan 0.000 0.455 128 N N 0.435 119.085 118.700 -0.083 0.000 2.106 128 N HA -0.129 4.604 4.740 -0.011 0.000 0.188 128 N C 1.708 177.194 175.510 -0.040 0.000 1.029 128 N CA 1.536 54.543 53.050 -0.071 0.000 0.848 128 N CB -0.016 38.399 38.487 -0.120 0.000 1.007 128 N HN 0.236 nan 8.380 nan 0.000 0.423 129 T N 1.730 116.255 114.554 -0.048 0.000 2.665 129 T HA -0.120 4.223 4.350 -0.011 0.000 0.268 129 T C 1.719 176.519 174.700 0.166 0.000 1.035 129 T CA 1.075 63.195 62.100 0.033 0.000 1.151 129 T CB -0.167 68.772 68.868 0.118 0.000 0.862 129 T HN 0.240 nan 8.240 nan 0.000 0.438 130 L N 0.697 122.014 121.223 0.156 0.000 2.611 130 L HA 0.227 4.560 4.340 -0.011 0.000 0.229 130 L C 2.328 179.263 176.870 0.108 0.000 1.137 130 L CA 0.076 55.014 54.840 0.164 0.000 0.901 130 L CB -0.307 41.808 42.059 0.094 0.000 1.098 130 L HN 0.202 nan 8.230 nan 0.000 0.456 131 K N 2.002 122.451 120.400 0.082 0.000 2.020 131 K HA -0.162 4.151 4.320 -0.011 0.000 0.212 131 K C -0.536 176.089 176.600 0.041 0.000 1.050 131 K CA 1.646 57.961 56.287 0.047 0.000 0.929 131 K CB -0.743 31.771 32.500 0.023 0.000 0.714 131 K HN 0.193 nan 8.250 nan 0.000 0.443 132 P HA -0.110 nan 4.420 nan 0.000 0.234 132 P C 0.786 178.118 177.300 0.053 0.000 1.167 132 P CA 0.856 63.995 63.100 0.065 0.000 0.763 132 P CB 0.185 31.957 31.700 0.122 0.000 0.835 133 L N -1.384 119.864 121.223 0.042 0.000 2.640 133 L HA 0.232 4.565 4.340 -0.011 0.000 0.230 133 L C 1.115 177.958 176.870 -0.045 0.000 1.123 133 L CA 0.108 54.919 54.840 -0.049 0.000 0.900 133 L CB -0.500 41.470 42.059 -0.148 0.000 1.146 133 L HN -0.113 nan 8.230 nan 0.000 0.484 134 L N 0.750 121.966 121.223 -0.013 0.000 2.319 134 L HA 0.165 4.498 4.340 -0.011 0.000 0.280 134 L C 0.385 177.257 176.870 0.003 0.000 1.099 134 L CA -0.172 54.667 54.840 -0.002 0.000 0.828 134 L CB 0.275 42.348 42.059 0.024 0.000 1.150 134 L HN 0.169 nan 8.230 nan 0.000 0.442 135 N N 1.999 120.701 118.700 0.004 0.000 2.381 135 N HA 0.121 4.854 4.740 -0.011 0.000 0.254 135 N C -0.246 175.289 175.510 0.041 0.000 1.264 135 N CA -0.444 52.613 53.050 0.012 0.000 0.942 135 N CB 0.374 38.864 38.487 0.004 0.000 1.190 135 N HN 0.459 nan 8.380 nan 0.000 0.495 136 N N -0.102 118.624 118.700 0.043 0.000 2.513 136 N HA 0.224 4.957 4.740 -0.011 0.000 0.268 136 N C 1.193 176.738 175.510 0.058 0.000 1.180 136 N CA 0.780 53.873 53.050 0.073 0.000 0.948 136 N CB 0.414 38.923 38.487 0.036 0.000 1.083 136 N HN 0.720 nan 8.380 nan 0.000 0.455 137 G N -0.272 108.586 108.800 0.096 0.000 2.176 137 G HA2 -0.214 3.739 3.960 -0.011 0.000 0.253 137 G HA3 -0.214 3.739 3.960 -0.011 0.000 0.253 137 G C 0.326 175.269 174.900 0.072 0.000 0.979 137 G CA 0.222 45.365 45.100 0.072 0.000 0.641 137 G HN 0.898 nan 8.290 nan 0.000 0.530 138 A N -0.266 122.603 122.820 0.081 0.000 2.466 138 A HA 0.684 4.998 4.320 -0.011 0.000 0.238 138 A C 0.772 178.409 177.584 0.087 0.000 1.074 138 A CA 1.237 53.329 52.037 0.092 0.000 0.774 138 A CB 0.752 19.799 19.000 0.078 0.000 1.015 138 A HN 1.632 nan 8.150 nan 0.000 0.498 139 S N 0.195 115.963 115.700 0.113 0.000 2.502 139 S HA 0.560 5.024 4.470 -0.011 0.000 0.304 139 S C -1.032 173.635 174.600 0.113 0.000 1.097 139 S CA -0.545 57.704 58.200 0.080 0.000 1.045 139 S CB 0.997 64.214 63.200 0.028 0.000 1.019 139 S HN 0.816 nan 8.310 nan 0.000 0.481 140 V N 5.852 125.812 119.914 0.077 0.000 2.334 140 V HA 0.538 4.651 4.120 -0.011 0.000 0.281 140 V C -0.568 175.572 176.094 0.077 0.000 1.016 140 V CA -0.700 61.653 62.300 0.088 0.000 0.832 140 V CB 0.979 32.837 31.823 0.058 0.000 0.999 140 V HN 0.777 nan 8.190 nan 0.000 0.439 141 L N 4.901 126.189 121.223 0.108 0.000 2.313 141 L HA 0.804 5.138 4.340 -0.011 0.000 0.283 141 L C 0.023 176.980 176.870 0.145 0.000 1.013 141 L CA 0.637 55.537 54.840 0.100 0.000 0.816 141 L CB 2.019 44.127 42.059 0.081 0.000 1.236 141 L HN 0.711 nan 8.230 nan 0.000 0.419 142 T N 4.548 119.184 114.554 0.136 0.000 2.940 142 T HA 0.625 4.968 4.350 -0.011 0.000 0.288 142 T C -1.273 173.513 174.700 0.145 0.000 1.045 142 T CA -0.681 61.543 62.100 0.207 0.000 1.018 142 T CB 0.808 69.797 68.868 0.203 0.000 1.151 142 T HN 0.395 nan 8.240 nan 0.000 0.529 143 L N 3.039 124.355 121.223 0.155 0.000 2.313 143 L HA 0.593 4.926 4.340 -0.011 0.000 0.283 143 L C 0.342 177.282 176.870 0.117 0.000 1.013 143 L CA -0.261 54.644 54.840 0.108 0.000 0.816 143 L CB 1.226 43.342 42.059 0.095 0.000 1.236 143 L HN 0.735 nan 8.230 nan 0.000 0.419 144 S N 3.283 119.034 115.700 0.084 0.000 2.823 144 S HA 0.769 5.232 4.470 -0.011 0.000 0.316 144 S C -1.697 173.006 174.600 0.173 0.000 1.116 144 S CA -0.305 57.963 58.200 0.114 0.000 0.911 144 S CB 1.857 65.082 63.200 0.041 0.000 1.276 144 S HN 0.439 nan 8.310 nan 0.000 0.565 145 Y N 0.527 120.834 120.300 0.011 0.000 2.480 145 Y HA 0.361 4.904 4.550 -0.012 0.000 0.329 145 Y C 0.427 176.329 175.900 0.004 0.000 1.127 145 Y CA -0.750 57.336 58.100 -0.023 0.000 1.037 145 Y CB 0.694 39.114 38.460 -0.066 0.000 1.320 145 Y HN 0.634 nan 8.280 nan 0.000 0.446 146 L N 3.440 124.367 121.223 -0.494 0.000 2.171 146 L HA -0.265 4.068 4.340 -0.011 0.000 0.216 146 L C 1.881 178.604 176.870 -0.245 0.000 1.084 146 L CA 2.323 57.019 54.840 -0.240 0.000 0.771 146 L CB -0.400 41.512 42.059 -0.245 0.000 0.890 146 L HN 1.089 nan 8.230 nan 0.000 0.437 147 G N -1.347 107.167 108.800 -0.477 0.000 2.564 147 G HA2 -0.286 3.668 3.960 -0.011 0.000 0.216 147 G HA3 -0.286 3.668 3.960 -0.011 0.000 0.216 147 G C 1.588 176.598 174.900 0.184 0.000 1.124 147 G CA 0.932 45.961 45.100 -0.118 0.000 0.764 147 G HN 0.626 nan 8.290 nan 0.000 0.550 148 S N 0.385 116.186 115.700 0.168 0.000 2.362 148 S HA -0.115 4.349 4.470 -0.011 0.000 0.221 148 S C 2.246 176.932 174.600 0.143 0.000 1.032 148 S CA 1.840 60.153 58.200 0.188 0.000 0.973 148 S CB -0.603 62.691 63.200 0.157 0.000 0.849 148 S HN 0.433 nan 8.310 nan 0.000 0.465 149 T N -1.957 112.670 114.554 0.121 0.000 3.014 149 T HA 0.388 4.731 4.350 -0.011 0.000 0.250 149 T C 0.469 175.229 174.700 0.100 0.000 1.060 149 T CA -0.211 61.957 62.100 0.113 0.000 1.040 149 T CB 0.124 69.066 68.868 0.123 0.000 0.971 149 T HN 0.043 nan 8.240 nan 0.000 0.497 150 K N 0.852 121.305 120.400 0.088 0.000 2.400 150 K HA 0.397 4.711 4.320 -0.011 0.000 0.246 150 K C -1.600 175.066 176.600 0.111 0.000 0.995 150 K CA -1.089 55.253 56.287 0.091 0.000 0.840 150 K CB 1.916 34.452 32.500 0.059 0.000 1.293 150 K HN 0.257 nan 8.250 nan 0.000 0.445 151 Y N 2.335 122.655 120.300 0.034 0.000 2.402 151 Y HA 0.239 4.782 4.550 -0.011 0.000 0.333 151 Y C -0.685 175.224 175.900 0.016 0.000 1.076 151 Y CA -0.039 58.086 58.100 0.041 0.000 1.299 151 Y CB 0.560 39.031 38.460 0.017 0.000 1.197 151 Y HN 0.263 nan 8.280 nan 0.000 0.517 152 M N 6.396 125.575 119.600 -0.701 0.000 2.259 152 M HA 0.382 4.855 4.480 -0.011 0.000 0.304 152 M C -0.220 175.608 176.300 -0.788 0.000 1.019 152 M CA -1.050 53.930 55.300 -0.533 0.000 0.922 152 M CB 1.229 33.702 32.600 -0.211 0.000 1.600 152 M HN 0.841 nan 8.290 nan 0.000 0.433 153 A N 2.832 125.287 122.820 -0.610 0.000 2.589 153 A HA -0.045 4.268 4.320 -0.011 0.000 0.259 153 A C 0.593 178.028 177.584 -0.248 0.000 1.000 153 A CA 1.097 52.865 52.037 -0.447 0.000 0.847 153 A CB -1.148 17.642 19.000 -0.350 0.000 0.885 153 A HN 1.075 nan 8.150 nan 0.000 0.508 154 H N -0.553 118.493 119.070 -0.041 0.000 3.141 154 H HA -0.297 4.253 4.556 -0.011 0.000 0.260 154 H C 0.589 175.962 175.328 0.075 0.000 1.132 154 H CA 1.234 57.305 56.048 0.040 0.000 1.171 154 H CB -1.609 28.186 29.762 0.055 0.000 1.274 154 H HN 0.860 nan 8.280 nan 0.000 0.329 155 Y N 1.348 121.641 120.300 -0.012 0.000 2.293 155 Y HA -0.208 4.335 4.550 -0.011 0.000 0.291 155 Y C 1.469 177.386 175.900 0.027 0.000 1.137 155 Y CA 1.814 59.922 58.100 0.014 0.000 1.202 155 Y CB -0.121 38.354 38.460 0.024 0.000 0.990 155 Y HN 0.446 nan 8.280 nan 0.000 0.537 156 N N -1.477 117.281 118.700 0.096 0.000 1.150 156 N HA -0.426 4.308 4.740 -0.011 0.000 0.130 156 N C 1.077 176.585 175.510 -0.004 0.000 0.650 156 N CA 1.533 54.618 53.050 0.059 0.000 0.910 156 N CB -1.407 37.111 38.487 0.051 0.000 1.255 156 N HN 0.206 nan 8.380 nan 0.000 0.537 157 V N 0.412 120.313 119.914 -0.022 0.000 2.453 157 V HA -0.227 3.886 4.120 -0.011 0.000 0.252 157 V C 2.275 178.285 176.094 -0.140 0.000 1.068 157 V CA 2.519 64.809 62.300 -0.017 0.000 1.070 157 V CB -0.423 31.401 31.823 0.002 0.000 0.664 157 V HN 0.490 nan 8.190 nan 0.000 0.461 158 M N 0.873 120.275 119.600 -0.329 0.000 2.279 158 M HA 0.036 4.510 4.480 -0.011 0.000 0.264 158 M C 1.862 177.908 176.300 -0.424 0.000 1.062 158 M CA 1.801 56.775 55.300 -0.543 0.000 1.099 158 M CB -1.260 30.717 32.600 -1.039 0.000 1.394 158 M HN 0.336 nan 8.290 nan 0.000 0.426 159 G N -0.541 108.139 108.800 -0.201 0.000 2.394 159 G HA2 -0.116 3.837 3.960 -0.011 0.000 0.215 159 G HA3 -0.116 3.837 3.960 -0.011 0.000 0.215 159 G C 1.269 176.258 174.900 0.149 0.000 1.165 159 G CA 0.593 45.831 45.100 0.230 0.000 0.784 159 G HN 0.429 nan 8.290 nan 0.000 0.535 160 L N 1.407 122.682 121.223 0.087 0.000 2.131 160 L HA 0.105 4.438 4.340 -0.011 0.000 0.210 160 L C 3.194 180.097 176.870 0.055 0.000 1.092 160 L CA 1.546 56.446 54.840 0.099 0.000 0.759 160 L CB -0.803 41.341 42.059 0.142 0.000 0.903 160 L HN 0.276 nan 8.230 nan 0.000 0.435 161 A N -0.808 122.009 122.820 -0.006 0.000 1.855 161 A HA -0.157 4.156 4.320 -0.011 0.000 0.215 161 A C 2.269 179.884 177.584 0.051 0.000 1.191 161 A CA 1.300 53.324 52.037 -0.021 0.000 0.613 161 A CB -0.343 18.613 19.000 -0.073 0.000 0.829 161 A HN 0.205 nan 8.150 nan 0.000 0.442 162 K N 0.193 120.654 120.400 0.102 0.000 2.209 162 K HA -0.028 4.286 4.320 -0.011 0.000 0.204 162 K C 2.103 178.780 176.600 0.127 0.000 1.048 162 K CA 1.251 57.629 56.287 0.151 0.000 0.940 162 K CB -0.784 31.875 32.500 0.265 0.000 0.729 162 K HN 0.482 nan 8.250 nan 0.000 0.451 163 A N 1.279 124.174 122.820 0.124 0.000 1.897 163 A HA 0.003 4.316 4.320 -0.011 0.000 0.215 163 A C 2.413 180.054 177.584 0.096 0.000 1.181 163 A CA 1.758 53.862 52.037 0.112 0.000 0.620 163 A CB -0.507 18.563 19.000 0.116 0.000 0.821 163 A HN 0.268 nan 8.150 nan 0.000 0.443 164 A N -0.449 122.422 122.820 0.083 0.000 1.898 164 A HA -0.002 4.311 4.320 -0.011 0.000 0.216 164 A C 2.116 179.741 177.584 0.069 0.000 1.181 164 A CA 1.625 53.705 52.037 0.071 0.000 0.620 164 A CB -0.644 18.385 19.000 0.049 0.000 0.819 164 A HN 0.634 nan 8.150 nan 0.000 0.442 165 L N 0.344 121.608 121.223 0.068 0.000 2.013 165 L HA -0.219 4.115 4.340 -0.011 0.000 0.212 165 L C 2.248 179.155 176.870 0.062 0.000 1.073 165 L CA 2.582 57.459 54.840 0.062 0.000 0.753 165 L CB -0.620 41.490 42.059 0.086 0.000 0.890 165 L HN 0.541 nan 8.230 nan 0.000 0.432 166 E N -1.364 118.879 120.200 0.072 0.000 2.110 166 E HA -0.215 4.128 4.350 -0.011 0.000 0.193 166 E C 2.261 178.908 176.600 0.078 0.000 0.988 166 E CA 1.243 57.681 56.400 0.063 0.000 0.804 166 E CB -0.227 29.510 29.700 0.062 0.000 0.745 166 E HN 0.544 nan 8.360 nan 0.000 0.458 167 S N 0.426 116.191 115.700 0.108 0.000 2.356 167 S HA -0.165 4.298 4.470 -0.011 0.000 0.223 167 S C 2.143 176.886 174.600 0.237 0.000 1.032 167 S CA 1.132 59.436 58.200 0.174 0.000 1.005 167 S CB -0.180 63.134 63.200 0.190 0.000 0.867 167 S HN 0.347 nan 8.310 nan 0.000 0.449 168 A N 0.923 123.837 122.820 0.156 0.000 1.892 168 A HA -0.085 4.228 4.320 -0.011 0.000 0.218 168 A C 2.341 179.987 177.584 0.103 0.000 1.188 168 A CA 1.997 54.108 52.037 0.123 0.000 0.631 168 A CB -1.262 17.758 19.000 0.032 0.000 0.822 168 A HN 0.447 nan 8.150 nan 0.000 0.447 169 V N -0.109 119.841 119.914 0.060 0.000 2.324 169 V HA -0.321 3.793 4.120 -0.011 0.000 0.250 169 V C 2.702 178.810 176.094 0.024 0.000 1.060 169 V CA 2.453 64.771 62.300 0.030 0.000 1.042 169 V CB -0.761 31.076 31.823 0.023 0.000 0.650 169 V HN 0.554 nan 8.190 nan 0.000 0.450 170 R N -1.611 118.902 120.500 0.022 0.000 2.081 170 R HA -0.155 4.179 4.340 -0.011 0.000 0.235 170 R C 2.270 178.486 176.300 -0.141 0.000 1.131 170 R CA 1.891 57.947 56.100 -0.073 0.000 0.960 170 R CB -0.366 29.859 30.300 -0.125 0.000 0.856 170 R HN 0.543 nan 8.270 nan 0.000 0.436 171 Y N 0.448 120.742 120.300 -0.010 0.000 2.337 171 Y HA -0.036 4.508 4.550 -0.010 0.000 0.293 171 Y C 2.119 178.007 175.900 -0.021 0.000 1.123 171 Y CA 0.772 58.864 58.100 -0.013 0.000 1.201 171 Y CB 0.022 38.477 38.460 -0.009 0.000 1.011 171 Y HN -0.021 nan 8.280 nan 0.000 0.545 172 L N -1.131 120.159 121.223 0.111 0.000 2.217 172 L HA -0.134 4.199 4.340 -0.011 0.000 0.211 172 L C 2.490 179.370 176.870 0.016 0.000 1.107 172 L CA 0.908 55.777 54.840 0.048 0.000 0.783 172 L CB -0.656 41.414 42.059 0.018 0.000 0.919 172 L HN 0.206 nan 8.230 nan 0.000 0.442 173 A N -0.504 122.314 122.820 -0.003 0.000 2.014 173 A HA -0.058 4.256 4.320 -0.011 0.000 0.218 173 A C 2.230 179.788 177.584 -0.043 0.000 1.163 173 A CA 1.043 53.066 52.037 -0.024 0.000 0.652 173 A CB -0.306 18.673 19.000 -0.036 0.000 0.808 173 A HN 0.208 nan 8.150 nan 0.000 0.449 174 V N 0.002 119.887 119.914 -0.048 0.000 2.599 174 V HA -0.109 4.005 4.120 -0.011 0.000 0.245 174 V C 1.890 177.954 176.094 -0.049 0.000 1.046 174 V CA 1.729 63.991 62.300 -0.062 0.000 1.065 174 V CB -0.517 31.259 31.823 -0.078 0.000 0.703 174 V HN 0.417 nan 8.190 nan 0.000 0.464 175 D N 0.488 120.881 120.400 -0.011 0.000 2.144 175 D HA -0.069 4.564 4.640 -0.011 0.000 0.200 175 D C 1.877 178.159 176.300 -0.031 0.000 0.978 175 D CA 1.339 55.335 54.000 -0.006 0.000 0.833 175 D CB 0.039 40.858 40.800 0.032 0.000 0.961 175 D HN 0.353 nan 8.370 nan 0.000 0.470 176 L N -0.429 120.785 121.223 -0.015 0.000 2.590 176 L HA 0.253 4.586 4.340 -0.011 0.000 0.227 176 L C 2.341 179.178 176.870 -0.054 0.000 1.099 176 L CA 0.175 55.022 54.840 0.011 0.000 0.872 176 L CB 0.067 42.158 42.059 0.054 0.000 1.088 176 L HN -0.030 nan 8.230 nan 0.000 0.479 177 G N 0.931 109.676 108.800 -0.091 0.000 2.442 177 G HA2 -0.251 3.703 3.960 -0.011 0.000 0.219 177 G HA3 -0.251 3.703 3.960 -0.011 0.000 0.219 177 G C 1.576 176.336 174.900 -0.233 0.000 1.141 177 G CA 0.657 45.685 45.100 -0.120 0.000 0.763 177 G HN 0.307 nan 8.290 nan 0.000 0.554 178 K N 0.006 120.222 120.400 -0.306 0.000 2.015 178 K HA -0.155 4.159 4.320 -0.011 0.000 0.216 178 K C 1.703 178.001 176.600 -0.504 0.000 1.052 178 K CA 1.415 57.436 56.287 -0.442 0.000 0.937 178 K CB -0.392 31.760 32.500 -0.580 0.000 0.719 178 K HN 0.373 nan 8.250 nan 0.000 0.446 179 H N 0.608 119.596 119.070 -0.136 0.000 2.669 179 H HA 0.071 4.619 4.556 -0.012 0.000 0.297 179 H C -0.140 175.212 175.328 0.040 0.000 1.071 179 H CA 0.421 56.443 56.048 -0.043 0.000 1.182 179 H CB -0.710 29.062 29.762 0.017 0.000 1.343 179 H HN 0.369 nan 8.280 nan 0.000 0.582 180 H N -1.331 117.769 119.070 0.050 0.000 3.010 180 H HA -0.165 4.384 4.556 -0.011 0.000 0.272 180 H C 0.287 175.636 175.328 0.036 0.000 1.151 180 H CA 0.761 56.828 56.048 0.032 0.000 1.159 180 H CB -1.897 27.887 29.762 0.037 0.000 1.295 180 H HN 0.395 nan 8.280 nan 0.000 0.344 181 I N 1.365 122.001 120.570 0.111 0.000 2.440 181 I HA 0.254 4.417 4.170 -0.011 0.000 0.294 181 I C 1.005 177.149 176.117 0.045 0.000 0.995 181 I CA -0.239 61.113 61.300 0.088 0.000 1.306 181 I CB 1.305 39.361 38.000 0.093 0.000 1.407 181 I HN -0.072 nan 8.210 nan 0.000 0.501 182 R N 4.224 124.747 120.500 0.038 0.000 2.604 182 R HA 0.789 5.123 4.340 -0.011 0.000 0.287 182 R C -1.347 174.962 176.300 0.014 0.000 0.970 182 R CA -0.860 55.248 56.100 0.013 0.000 0.946 182 R CB 2.201 32.498 30.300 -0.006 0.000 1.127 182 R HN 0.338 nan 8.270 nan 0.000 0.473 183 V N 1.934 121.850 119.914 0.003 0.000 2.686 183 V HA 0.432 4.546 4.120 -0.011 0.000 0.306 183 V C -0.749 175.347 176.094 0.003 0.000 1.065 183 V CA -0.912 61.392 62.300 0.008 0.000 0.894 183 V CB 2.032 33.858 31.823 0.005 0.000 1.004 183 V HN 0.886 nan 8.190 nan 0.000 0.424 184 N N 1.051 119.759 118.700 0.014 0.000 2.853 184 N HA 0.881 5.615 4.740 -0.011 0.000 0.258 184 N C -1.154 174.376 175.510 0.034 0.000 1.444 184 N CA -0.604 52.457 53.050 0.018 0.000 0.837 184 N CB 2.173 40.669 38.487 0.016 0.000 1.489 184 N HN 0.950 nan 8.380 nan 0.000 0.529 185 A N 0.676 123.515 122.820 0.032 0.000 2.371 185 A HA 0.649 4.962 4.320 -0.011 0.000 0.311 185 A C -1.486 176.105 177.584 0.012 0.000 1.068 185 A CA -0.491 51.562 52.037 0.027 0.000 0.744 185 A CB 0.766 19.770 19.000 0.007 0.000 1.239 185 A HN 0.626 nan 8.150 nan 0.000 0.435 186 L N 2.342 123.573 121.223 0.013 0.000 2.272 186 L HA 0.581 4.915 4.340 -0.011 0.000 0.289 186 L C 0.126 176.935 176.870 -0.102 0.000 1.032 186 L CA -0.270 54.559 54.840 -0.020 0.000 0.810 186 L CB 1.631 43.708 42.059 0.030 0.000 1.205 186 L HN 0.627 nan 8.230 nan 0.000 0.422 187 S N 4.687 120.220 115.700 -0.279 0.000 2.835 187 S HA 0.567 5.030 4.470 -0.011 0.000 0.286 187 S C 0.195 174.697 174.600 -0.163 0.000 1.194 187 S CA -0.561 57.416 58.200 -0.372 0.000 1.031 187 S CB 0.156 62.694 63.200 -1.104 0.000 1.216 187 S HN 0.745 nan 8.310 nan 0.000 0.502 188 A N 3.525 126.353 122.820 0.014 0.000 2.351 188 A HA 0.714 5.028 4.320 -0.011 0.000 0.257 188 A C 0.883 178.604 177.584 0.228 0.000 1.087 188 A CA -0.159 51.938 52.037 0.100 0.000 0.798 188 A CB 0.103 19.162 19.000 0.097 0.000 1.033 188 A HN 0.822 nan 8.150 nan 0.000 0.488 189 G N 0.264 109.193 108.800 0.214 0.000 2.547 189 G HA2 0.567 4.520 3.960 -0.011 0.000 0.291 189 G HA3 0.567 4.520 3.960 -0.011 0.000 0.291 189 G C -2.419 172.618 174.900 0.228 0.000 1.211 189 G CA -1.422 43.829 45.100 0.253 0.000 0.950 189 G HN 0.653 nan 8.290 nan 0.000 0.504 190 P HA 0.092 nan 4.420 nan 0.000 0.263 190 P C -0.690 176.729 177.300 0.197 0.000 1.175 190 P CA 0.543 63.733 63.100 0.150 0.000 0.761 190 P CB 1.046 32.660 31.700 -0.143 0.000 0.794 191 I N 1.127 121.908 120.570 0.351 0.000 2.743 191 I HA 0.328 4.492 4.170 -0.011 0.000 0.292 191 I C -0.493 175.778 176.117 0.256 0.000 1.343 191 I CA -1.411 60.042 61.300 0.254 0.000 1.038 191 I CB 2.272 40.361 38.000 0.148 0.000 1.311 191 I HN 0.091 nan 8.210 nan 0.000 0.426 192 R N 4.840 125.469 120.500 0.215 0.000 2.399 192 R HA 0.480 4.814 4.340 -0.011 0.000 0.324 192 R C -0.866 175.440 176.300 0.009 0.000 1.030 192 R CA 0.903 57.066 56.100 0.105 0.000 0.984 192 R CB 0.009 30.380 30.300 0.118 0.000 0.961 192 R HN 0.731 nan 8.270 nan 0.000 0.433 193 T N 0.925 115.429 114.554 -0.083 0.000 2.816 193 T HA 0.207 4.550 4.350 -0.011 0.000 0.299 193 T C 0.591 175.228 174.700 -0.105 0.000 1.230 193 T CA -0.668 61.391 62.100 -0.068 0.000 1.007 193 T CB 0.701 69.540 68.868 -0.048 0.000 1.289 193 T HN 0.370 nan 8.240 nan 0.000 0.508 194 L N 1.769 122.950 121.223 -0.070 0.000 1.997 194 L HA 0.043 4.376 4.340 -0.011 0.000 0.216 194 L C 2.829 179.648 176.870 -0.084 0.000 1.074 194 L CA 3.025 57.826 54.840 -0.065 0.000 0.763 194 L CB -1.325 40.708 42.059 -0.043 0.000 0.890 194 L HN 0.960 nan 8.230 nan 0.000 0.434 195 A N -1.053 121.718 122.820 -0.082 0.000 1.908 195 A HA -0.219 4.095 4.320 -0.011 0.000 0.218 195 A C 2.410 179.879 177.584 -0.193 0.000 1.181 195 A CA 2.280 54.266 52.037 -0.085 0.000 0.627 195 A CB -1.088 17.884 19.000 -0.047 0.000 0.818 195 A HN 0.703 nan 8.150 nan 0.000 0.445 196 S N 0.436 115.927 115.700 -0.348 0.000 2.387 196 S HA -0.132 4.331 4.470 -0.011 0.000 0.226 196 S C 1.950 176.179 174.600 -0.618 0.000 1.026 196 S CA 1.319 59.063 58.200 -0.760 0.000 0.972 196 S CB -0.942 61.475 63.200 -1.305 0.000 0.814 196 S HN 0.956 nan 8.310 nan 0.000 0.477 197 S N 1.302 116.800 115.700 -0.337 0.000 2.584 197 S HA 0.140 4.603 4.470 -0.011 0.000 0.240 197 S C 1.573 176.119 174.600 -0.090 0.000 0.975 197 S CA 0.566 58.673 58.200 -0.156 0.000 0.949 197 S CB -0.723 62.427 63.200 -0.083 0.000 0.761 197 S HN 0.652 nan 8.310 nan 0.000 0.536 198 G N 0.495 109.229 108.800 -0.111 0.000 2.921 198 G HA2 0.368 4.321 3.960 -0.011 0.000 0.213 198 G HA3 0.368 4.321 3.960 -0.011 0.000 0.213 198 G C 0.353 175.235 174.900 -0.029 0.000 1.143 198 G CA -0.467 44.605 45.100 -0.047 0.000 0.764 198 G HN 0.538 nan 8.290 nan 0.000 0.542 199 I N 2.080 122.617 120.570 -0.054 0.000 2.441 199 I HA 0.367 4.530 4.170 -0.011 0.000 0.287 199 I C 0.891 177.072 176.117 0.107 0.000 1.049 199 I CA -0.809 60.507 61.300 0.026 0.000 1.381 199 I CB 1.532 39.559 38.000 0.045 0.000 1.409 199 I HN 0.045 nan 8.210 nan 0.000 0.523 200 A N 4.801 127.685 122.820 0.106 0.000 2.546 200 A HA 0.129 4.442 4.320 -0.011 0.000 0.243 200 A C 0.597 178.284 177.584 0.171 0.000 1.063 200 A CA 0.155 52.264 52.037 0.119 0.000 0.757 200 A CB -0.446 18.607 19.000 0.088 0.000 0.991 200 A HN 1.064 nan 8.150 nan 0.000 0.503 201 D N 0.207 120.699 120.400 0.154 0.000 2.686 201 D HA -0.308 4.325 4.640 -0.011 0.000 0.235 201 D C -0.206 176.198 176.300 0.173 0.000 1.160 201 D CA 1.419 55.510 54.000 0.151 0.000 0.645 201 D CB -2.234 38.642 40.800 0.127 0.000 1.039 201 D HN 0.548 nan 8.370 nan 0.000 0.423 202 F N -0.134 119.849 119.950 0.054 0.000 2.325 202 F HA 0.108 4.629 4.527 -0.011 0.000 0.299 202 F C 2.413 178.246 175.800 0.055 0.000 1.090 202 F CA 0.597 58.622 58.000 0.041 0.000 1.392 202 F CB 0.032 39.046 39.000 0.025 0.000 1.053 202 F HN -0.028 nan 8.300 nan 0.000 0.521 203 R N -0.111 120.482 120.500 0.155 0.000 2.152 203 R HA -0.184 4.150 4.340 -0.011 0.000 0.232 203 R C 2.269 178.596 176.300 0.044 0.000 1.117 203 R CA 1.306 57.461 56.100 0.090 0.000 0.981 203 R CB -0.400 29.972 30.300 0.119 0.000 0.870 203 R HN 0.311 nan 8.270 nan 0.000 0.451 204 M N -0.154 119.480 119.600 0.056 0.000 2.160 204 M HA -0.105 4.368 4.480 -0.011 0.000 0.264 204 M C 1.609 177.933 176.300 0.041 0.000 1.073 204 M CA 1.633 57.003 55.300 0.117 0.000 1.142 204 M CB -0.183 32.488 32.600 0.118 0.000 1.358 204 M HN 0.085 nan 8.290 nan 0.000 0.422 205 I N 1.030 121.521 120.570 -0.131 0.000 2.248 205 I HA -0.304 3.860 4.170 -0.011 0.000 0.248 205 I C 2.428 178.407 176.117 -0.230 0.000 1.107 205 I CA 1.180 62.345 61.300 -0.224 0.000 1.373 205 I CB -1.449 36.299 38.000 -0.420 0.000 1.055 205 I HN 0.310 nan 8.210 nan 0.000 0.418 206 L N 0.780 121.810 121.223 -0.322 0.000 2.093 206 L HA -0.149 4.185 4.340 -0.011 0.000 0.208 206 L C 2.439 179.297 176.870 -0.020 0.000 1.085 206 L CA 1.782 56.494 54.840 -0.213 0.000 0.755 206 L CB -0.618 41.322 42.059 -0.198 0.000 0.904 206 L HN 0.163 nan 8.230 nan 0.000 0.435 207 K N -2.603 117.854 120.400 0.095 0.000 2.103 207 K HA -0.203 4.110 4.320 -0.011 0.000 0.204 207 K C 1.980 178.784 176.600 0.340 0.000 1.052 207 K CA 1.388 57.814 56.287 0.231 0.000 0.945 207 K CB -0.385 32.322 32.500 0.346 0.000 0.722 207 K HN 0.228 nan 8.250 nan 0.000 0.443 208 W N 2.461 123.826 121.300 0.107 0.000 2.363 208 W HA -0.122 4.531 4.660 -0.011 0.000 0.296 208 W C 1.534 178.024 176.519 -0.049 0.000 1.212 208 W CA 1.499 58.809 57.345 -0.059 0.000 1.260 208 W CB -0.229 29.028 29.460 -0.339 0.000 1.131 208 W HN 0.084 nan 8.180 nan 0.000 0.530 209 N N -0.337 118.341 118.700 -0.037 0.000 2.135 209 N HA -0.183 4.551 4.740 -0.011 0.000 0.186 209 N C 1.721 177.190 175.510 -0.069 0.000 1.027 209 N CA 1.722 54.654 53.050 -0.197 0.000 0.849 209 N CB -0.617 37.682 38.487 -0.313 0.000 1.002 209 N HN 0.224 nan 8.380 nan 0.000 0.425 210 E N 0.556 120.737 120.200 -0.033 0.000 2.058 210 E HA -0.171 4.172 4.350 -0.011 0.000 0.194 210 E C 1.711 178.282 176.600 -0.049 0.000 0.997 210 E CA 1.048 57.437 56.400 -0.018 0.000 0.801 210 E CB -0.099 29.605 29.700 0.007 0.000 0.746 210 E HN 0.358 nan 8.360 nan 0.000 0.450 211 I N 1.079 121.617 120.570 -0.055 0.000 2.353 211 I HA -0.193 3.970 4.170 -0.011 0.000 0.248 211 I C 1.784 177.787 176.117 -0.189 0.000 1.119 211 I CA 0.710 61.941 61.300 -0.116 0.000 1.417 211 I CB -0.105 37.896 38.000 0.002 0.000 1.078 211 I HN 0.114 nan 8.210 nan 0.000 0.421 212 N N 0.823 119.368 118.700 -0.257 0.000 2.254 212 N HA 0.168 4.901 4.740 -0.011 0.000 0.190 212 N C 0.479 175.914 175.510 -0.125 0.000 1.107 212 N CA 0.094 52.963 53.050 -0.302 0.000 0.869 212 N CB 0.509 38.593 38.487 -0.670 0.000 0.983 212 N HN 0.110 nan 8.380 nan 0.000 0.487 213 A N 1.968 124.785 122.820 -0.005 0.000 2.401 213 A HA 0.316 4.629 4.320 -0.011 0.000 0.259 213 A C -1.280 176.276 177.584 -0.047 0.000 1.103 213 A CA -1.029 51.037 52.037 0.049 0.000 0.789 213 A CB 0.500 19.564 19.000 0.106 0.000 1.035 213 A HN -0.088 nan 8.150 nan 0.000 0.491 214 P HA -0.202 nan 4.420 nan 0.000 0.217 214 P C 1.076 178.343 177.300 -0.056 0.000 1.158 214 P CA 1.306 64.355 63.100 -0.086 0.000 0.887 214 P CB 0.023 31.660 31.700 -0.105 0.000 0.792 215 L N -1.900 119.304 121.223 -0.032 0.000 2.610 215 L HA 0.055 4.389 4.340 -0.011 0.000 0.232 215 L C 0.540 177.395 176.870 -0.025 0.000 1.149 215 L CA 0.271 55.098 54.840 -0.020 0.000 0.872 215 L CB -0.654 41.404 42.059 -0.001 0.000 0.992 215 L HN -0.007 nan 8.230 nan 0.000 0.447 216 R N 1.166 121.644 120.500 -0.037 0.000 3.322 216 R HA -0.213 4.120 4.340 -0.011 0.000 0.253 216 R C -0.298 175.983 176.300 -0.033 0.000 0.987 216 R CA 0.850 56.918 56.100 -0.053 0.000 0.666 216 R CB -1.870 28.384 30.300 -0.076 0.000 1.072 216 R HN 0.535 nan 8.270 nan 0.000 0.447 217 K N -1.431 118.962 120.400 -0.011 0.000 2.615 217 K HA 0.372 4.685 4.320 -0.011 0.000 0.291 217 K C -1.247 175.363 176.600 0.015 0.000 1.017 217 K CA -1.181 55.108 56.287 0.003 0.000 0.882 217 K CB 1.111 33.616 32.500 0.008 0.000 1.522 217 K HN -0.113 nan 8.250 nan 0.000 0.412 218 N N 0.815 119.528 118.700 0.023 0.000 2.487 218 N HA 0.270 5.004 4.740 -0.011 0.000 0.292 218 N C -0.313 175.224 175.510 0.045 0.000 1.108 218 N CA -0.509 52.560 53.050 0.032 0.000 0.956 218 N CB 1.816 40.324 38.487 0.036 0.000 1.176 218 N HN 0.533 nan 8.380 nan 0.000 0.484 219 V N -0.396 119.552 119.914 0.057 0.000 2.811 219 V HA 0.323 4.436 4.120 -0.011 0.000 0.302 219 V C 0.840 176.972 176.094 0.064 0.000 1.063 219 V CA -0.735 61.601 62.300 0.061 0.000 1.088 219 V CB 0.471 32.337 31.823 0.072 0.000 0.982 219 V HN 0.722 nan 8.190 nan 0.000 0.485 220 S N 4.010 119.745 115.700 0.059 0.000 2.652 220 S HA 0.435 4.898 4.470 -0.011 0.000 0.270 220 S C 0.660 175.302 174.600 0.071 0.000 1.243 220 S CA -0.297 57.941 58.200 0.063 0.000 0.999 220 S CB 1.433 64.666 63.200 0.056 0.000 0.973 220 S HN 1.030 nan 8.310 nan 0.000 0.544 221 L N 0.788 122.060 121.223 0.081 0.000 2.141 221 L HA 0.045 4.378 4.340 -0.011 0.000 0.209 221 L C 2.432 179.350 176.870 0.080 0.000 1.094 221 L CA 1.996 56.892 54.840 0.093 0.000 0.763 221 L CB -1.189 40.942 42.059 0.120 0.000 0.908 221 L HN 1.022 nan 8.230 nan 0.000 0.437 222 E N -0.472 119.771 120.200 0.072 0.000 2.072 222 E HA -0.246 4.097 4.350 -0.011 0.000 0.191 222 E C 1.875 178.504 176.600 0.049 0.000 0.985 222 E CA 1.404 57.838 56.400 0.057 0.000 0.801 222 E CB -0.049 29.684 29.700 0.055 0.000 0.750 222 E HN 0.678 nan 8.360 nan 0.000 0.452 223 E N 0.006 120.235 120.200 0.049 0.000 2.051 223 E HA -0.159 4.184 4.350 -0.011 0.000 0.192 223 E C 2.234 178.859 176.600 0.041 0.000 0.991 223 E CA 1.355 57.779 56.400 0.041 0.000 0.799 223 E CB 0.078 29.802 29.700 0.039 0.000 0.748 223 E HN 0.134 nan 8.360 nan 0.000 0.449 224 V N 0.923 120.866 119.914 0.049 0.000 2.343 224 V HA -0.210 3.903 4.120 -0.011 0.000 0.247 224 V C 2.330 178.455 176.094 0.053 0.000 1.051 224 V CA 1.994 64.323 62.300 0.049 0.000 1.036 224 V CB -0.966 30.894 31.823 0.062 0.000 0.654 224 V HN 0.432 nan 8.190 nan 0.000 0.451 225 G N -0.193 108.638 108.800 0.052 0.000 2.418 225 G HA2 -0.291 3.662 3.960 -0.011 0.000 0.217 225 G HA3 -0.291 3.662 3.960 -0.011 0.000 0.217 225 G C 1.400 176.327 174.900 0.045 0.000 1.158 225 G CA 1.204 46.330 45.100 0.043 0.000 0.771 225 G HN 0.620 nan 8.290 nan 0.000 0.545 226 N N 0.599 119.328 118.700 0.049 0.000 2.216 226 N HA 0.063 4.796 4.740 -0.011 0.000 0.183 226 N C 2.536 178.103 175.510 0.094 0.000 1.017 226 N CA 0.713 53.798 53.050 0.058 0.000 0.861 226 N CB -0.109 38.405 38.487 0.044 0.000 0.986 226 N HN 0.347 nan 8.380 nan 0.000 0.428 227 A N 0.916 123.792 122.820 0.094 0.000 1.877 227 A HA -0.024 4.289 4.320 -0.011 0.000 0.216 227 A C 2.333 180.047 177.584 0.217 0.000 1.186 227 A CA 1.804 53.940 52.037 0.166 0.000 0.620 227 A CB -1.320 17.729 19.000 0.082 0.000 0.822 227 A HN 0.376 nan 8.150 nan 0.000 0.443 228 G N -0.597 108.275 108.800 0.121 0.000 2.480 228 G HA2 -0.319 3.635 3.960 -0.011 0.000 0.216 228 G HA3 -0.319 3.635 3.960 -0.011 0.000 0.216 228 G C 1.628 176.545 174.900 0.028 0.000 1.200 228 G CA 1.406 46.554 45.100 0.080 0.000 0.782 228 G HN 0.405 nan 8.290 nan 0.000 0.554 229 M N -0.086 119.521 119.600 0.012 0.000 2.089 229 M HA -0.196 4.277 4.480 -0.011 0.000 0.257 229 M C 2.390 178.673 176.300 -0.029 0.000 1.071 229 M CA 2.192 57.461 55.300 -0.052 0.000 1.096 229 M CB -0.726 31.871 32.600 -0.005 0.000 1.330 229 M HN 0.433 nan 8.290 nan 0.000 0.403 230 Y N 1.008 121.273 120.300 -0.058 0.000 2.070 230 Y HA -0.306 4.237 4.550 -0.011 0.000 0.280 230 Y C 2.024 177.877 175.900 -0.079 0.000 1.148 230 Y CA 1.976 60.035 58.100 -0.069 0.000 1.125 230 Y CB -0.721 37.717 38.460 -0.036 0.000 0.975 230 Y HN 0.219 nan 8.280 nan 0.000 0.492 231 L N 0.418 121.530 121.223 -0.185 0.000 2.129 231 L HA -0.235 4.098 4.340 -0.011 0.000 0.212 231 L C 2.107 178.828 176.870 -0.248 0.000 1.087 231 L CA 1.675 56.352 54.840 -0.272 0.000 0.757 231 L CB -0.928 41.137 42.059 0.009 0.000 0.896 231 L HN 0.437 nan 8.230 nan 0.000 0.434 232 L N -1.921 119.166 121.223 -0.226 0.000 2.529 232 L HA 0.079 4.413 4.340 -0.011 0.000 0.223 232 L C 1.250 177.967 176.870 -0.255 0.000 1.113 232 L CA 0.028 54.711 54.840 -0.262 0.000 0.861 232 L CB -0.283 41.487 42.059 -0.483 0.000 1.012 232 L HN 0.231 nan 8.230 nan 0.000 0.461 233 S N -1.630 113.925 115.700 -0.240 0.000 2.687 233 S HA 0.152 4.615 4.470 -0.011 0.000 0.283 233 S C 1.228 175.740 174.600 -0.147 0.000 1.170 233 S CA -0.104 58.013 58.200 -0.139 0.000 1.008 233 S CB 1.534 64.688 63.200 -0.078 0.000 1.026 233 S HN 0.178 nan 8.310 nan 0.000 0.541 234 S N 0.698 116.381 115.700 -0.028 0.000 2.595 234 S HA -0.058 4.405 4.470 -0.011 0.000 0.235 234 S C 1.459 175.978 174.600 -0.134 0.000 0.974 234 S CA 0.281 58.464 58.200 -0.028 0.000 0.942 234 S CB -0.770 62.485 63.200 0.093 0.000 0.766 234 S HN 0.593 nan 8.310 nan 0.000 0.536 235 L N 2.456 123.512 121.223 -0.278 0.000 2.191 235 L HA 0.071 4.404 4.340 -0.011 0.000 0.212 235 L C 2.019 178.715 176.870 -0.291 0.000 1.103 235 L CA 1.732 56.344 54.840 -0.380 0.000 0.769 235 L CB -0.532 41.295 42.059 -0.387 0.000 0.908 235 L HN 0.656 nan 8.230 nan 0.000 0.438 236 S N -3.066 112.368 115.700 -0.445 0.000 2.581 236 S HA 0.120 4.583 4.470 -0.011 0.000 0.245 236 S C 1.330 175.782 174.600 -0.247 0.000 1.115 236 S CA 0.051 57.976 58.200 -0.459 0.000 1.093 236 S CB -0.214 62.406 63.200 -0.968 0.000 0.853 236 S HN 0.319 nan 8.310 nan 0.000 0.479 237 S N 0.314 115.924 115.700 -0.150 0.000 2.507 237 S HA 0.095 4.558 4.470 -0.011 0.000 0.235 237 S C 1.463 176.033 174.600 -0.051 0.000 0.988 237 S CA 0.589 58.742 58.200 -0.079 0.000 0.944 237 S CB -0.472 62.705 63.200 -0.038 0.000 0.762 237 S HN 0.701 nan 8.310 nan 0.000 0.526 238 G N 0.640 109.405 108.800 -0.059 0.000 3.502 238 G HA2 0.475 4.429 3.960 -0.011 0.000 0.267 238 G HA3 0.475 4.429 3.960 -0.011 0.000 0.267 238 G C -0.248 174.628 174.900 -0.041 0.000 1.090 238 G CA -0.258 44.821 45.100 -0.035 0.000 0.795 238 G HN 0.383 nan 8.290 nan 0.000 0.535 239 V N 0.482 120.356 119.914 -0.067 0.000 2.444 239 V HA 0.742 4.855 4.120 -0.011 0.000 0.294 239 V C -0.341 175.717 176.094 -0.060 0.000 1.022 239 V CA -0.601 61.660 62.300 -0.065 0.000 0.850 239 V CB 1.366 33.133 31.823 -0.095 0.000 0.992 239 V HN 0.120 nan 8.190 nan 0.000 0.426 240 S N 2.383 118.059 115.700 -0.040 0.000 2.550 240 S HA 0.689 5.153 4.470 -0.011 0.000 0.270 240 S C 0.556 175.140 174.600 -0.027 0.000 1.145 240 S CA 0.337 58.517 58.200 -0.033 0.000 0.852 240 S CB 1.745 64.927 63.200 -0.031 0.000 1.119 240 S HN 1.956 nan 8.310 nan 0.000 0.465 241 G N 1.771 110.558 108.800 -0.022 0.000 2.225 241 G HA2 -0.225 3.728 3.960 -0.011 0.000 0.267 241 G HA3 -0.225 3.728 3.960 -0.011 0.000 0.267 241 G C -0.245 174.649 174.900 -0.011 0.000 1.024 241 G CA 1.031 46.118 45.100 -0.023 0.000 0.784 241 G HN 0.743 nan 8.290 nan 0.000 0.507 242 E N -0.485 119.714 120.200 -0.001 0.000 2.204 242 E HA 0.588 4.931 4.350 -0.011 0.000 0.276 242 E C -0.033 176.585 176.600 0.030 0.000 0.974 242 E CA -0.753 55.657 56.400 0.016 0.000 0.815 242 E CB 1.620 31.325 29.700 0.010 0.000 1.119 242 E HN 0.231 nan 8.360 nan 0.000 0.393 243 V N 5.130 125.065 119.914 0.034 0.000 2.294 243 V HA 0.181 4.295 4.120 -0.011 0.000 0.272 243 V C -0.660 175.445 176.094 0.019 0.000 1.027 243 V CA -0.691 61.598 62.300 -0.019 0.000 0.823 243 V CB 0.375 32.170 31.823 -0.046 0.000 1.030 243 V HN 0.651 nan 8.190 nan 0.000 0.457 244 H N 5.199 124.205 119.070 -0.106 0.000 2.556 244 H HA 0.487 5.036 4.556 -0.011 0.000 0.310 244 H C -0.856 174.397 175.328 -0.124 0.000 1.057 244 H CA -1.213 54.811 56.048 -0.040 0.000 1.264 244 H CB 0.526 30.310 29.762 0.037 0.000 1.404 244 H HN 0.428 nan 8.280 nan 0.000 0.462 245 F N 4.386 124.226 119.950 -0.184 0.000 2.427 245 F HA 0.277 4.798 4.527 -0.010 0.000 0.352 245 F C 0.165 175.763 175.800 -0.335 0.000 1.100 245 F CA -0.294 57.560 58.000 -0.243 0.000 1.191 245 F CB 1.061 39.876 39.000 -0.309 0.000 1.128 245 F HN 0.320 nan 8.300 nan 0.000 0.533 246 V N 3.168 123.054 119.914 -0.046 0.000 2.383 246 V HA 0.202 4.316 4.120 -0.011 0.000 0.261 246 V C -0.761 175.393 176.094 0.100 0.000 0.987 246 V CA -0.647 61.628 62.300 -0.042 0.000 0.853 246 V CB 0.546 32.308 31.823 -0.101 0.000 1.095 246 V HN 0.783 nan 8.190 nan 0.000 0.461 247 D N 2.071 122.587 120.400 0.192 0.000 2.760 247 D HA 0.338 4.972 4.640 -0.011 0.000 0.314 247 D C 0.913 177.324 176.300 0.184 0.000 1.464 247 D CA 0.076 54.211 54.000 0.225 0.000 0.797 247 D CB 0.818 41.839 40.800 0.368 0.000 1.149 247 D HN 0.666 nan 8.370 nan 0.000 0.455 248 A N -0.007 122.888 122.820 0.125 0.000 2.816 248 A HA 0.039 4.352 4.320 -0.011 0.000 0.270 248 A C 1.796 179.423 177.584 0.071 0.000 1.413 248 A CA 1.433 53.521 52.037 0.084 0.000 0.866 248 A CB -2.130 16.911 19.000 0.069 0.000 1.032 248 A HN 1.635 nan 8.150 nan 0.000 0.642 249 G N -3.333 105.526 108.800 0.098 0.000 2.159 249 G HA2 -0.387 3.567 3.960 -0.011 0.000 0.256 249 G HA3 -0.387 3.567 3.960 -0.011 0.000 0.256 249 G C 0.710 175.492 174.900 -0.196 0.000 0.977 249 G CA 1.403 46.476 45.100 -0.046 0.000 0.652 249 G HN 1.958 nan 8.290 nan 0.000 0.531 250 Y N 1.804 122.042 120.300 -0.103 0.000 2.193 250 Y HA -0.284 4.259 4.550 -0.011 0.000 0.285 250 Y C 2.839 178.611 175.900 -0.213 0.000 1.166 250 Y CA 2.615 60.640 58.100 -0.125 0.000 1.181 250 Y CB -0.141 38.308 38.460 -0.018 0.000 0.976 250 Y HN 0.709 nan 8.280 nan 0.000 0.520 251 H N -0.890 118.018 119.070 -0.270 0.000 2.460 251 H HA -0.133 4.417 4.556 -0.011 0.000 0.297 251 H C 2.067 177.128 175.328 -0.446 0.000 1.103 251 H CA 1.835 57.588 56.048 -0.491 0.000 1.292 251 H CB -1.414 27.734 29.762 -1.023 0.000 1.376 251 H HN 0.432 nan 8.280 nan 0.000 0.531 252 V N -1.141 118.223 119.914 -0.916 0.000 2.548 252 V HA -0.034 4.080 4.120 -0.011 0.000 0.249 252 V C 1.364 177.227 176.094 -0.385 0.000 1.055 252 V CA 0.256 62.226 62.300 -0.550 0.000 1.065 252 V CB -0.641 30.884 31.823 -0.497 0.000 0.681 252 V HN 0.041 nan 8.190 nan 0.000 0.462 253 M N 2.244 121.566 119.600 -0.463 0.000 2.290 253 M HA 0.196 4.669 4.480 -0.011 0.000 0.356 253 M C 1.294 177.439 176.300 -0.258 0.000 1.448 253 M CA 0.745 55.825 55.300 -0.367 0.000 0.993 253 M CB -0.230 32.083 32.600 -0.479 0.000 1.934 253 M HN 0.358 nan 8.290 nan 0.000 0.461 254 G N 4.099 112.803 108.800 -0.160 0.000 3.126 254 G HA2 0.404 4.358 3.960 -0.011 0.000 0.224 254 G HA3 0.404 4.358 3.960 -0.011 0.000 0.224 254 G C 0.390 175.263 174.900 -0.045 0.000 1.142 254 G CA 0.028 45.072 45.100 -0.094 0.000 0.759 254 G HN 0.718 nan 8.290 nan 0.000 0.550 255 M N -2.800 116.775 119.600 -0.042 0.000 3.196 255 M HA 0.542 5.016 4.480 -0.011 0.000 0.279 255 M C -0.175 176.131 176.300 0.011 0.000 1.173 255 M CA -0.921 54.398 55.300 0.032 0.000 0.820 255 M CB 0.507 33.117 32.600 0.017 0.000 1.621 255 M HN -0.019 nan 8.290 nan 0.000 0.521 256 G N 0.953 109.796 108.800 0.072 0.000 2.432 256 G HA2 0.509 4.462 3.960 -0.011 0.000 0.239 256 G HA3 0.509 4.462 3.960 -0.011 0.000 0.239 256 G C 0.072 174.906 174.900 -0.110 0.000 1.291 256 G CA 0.021 45.077 45.100 -0.073 0.000 0.863 256 G HN 0.984 nan 8.290 nan 0.000 0.560 257 A N 0.879 123.584 122.820 -0.192 0.000 2.425 257 A HA 0.503 4.817 4.320 -0.011 0.000 0.242 257 A C 1.117 178.659 177.584 -0.070 0.000 1.077 257 A CA 0.468 52.424 52.037 -0.136 0.000 0.781 257 A CB 1.272 20.173 19.000 -0.165 0.000 1.020 257 A HN 1.795 nan 8.150 nan 0.000 0.494 258 V N 0.181 120.064 119.914 -0.051 0.000 3.163 258 V HA 0.084 4.197 4.120 -0.011 0.000 0.217 258 V C 1.701 177.782 176.094 -0.022 0.000 1.540 258 V CA 1.508 63.797 62.300 -0.019 0.000 1.205 258 V CB -0.792 31.028 31.823 -0.005 0.000 1.110 258 V HN 1.079 nan 8.190 nan 0.000 0.482 259 E N 1.614 121.793 120.200 -0.034 0.000 2.348 259 E HA -0.406 3.937 4.350 -0.011 0.000 0.234 259 E C 1.710 178.296 176.600 -0.024 0.000 1.110 259 E CA 2.868 59.248 56.400 -0.033 0.000 0.987 259 E CB -0.446 29.227 29.700 -0.046 0.000 0.834 259 E HN 0.774 nan 8.360 nan 0.000 0.468 260 E N 0.285 120.470 120.200 -0.025 0.000 2.051 260 E HA -0.069 4.274 4.350 -0.011 0.000 0.192 260 E C 0.040 176.640 176.600 0.000 0.000 0.991 260 E CA 1.301 57.693 56.400 -0.014 0.000 0.799 260 E CB -0.024 29.667 29.700 -0.015 0.000 0.748 260 E HN 0.100 nan 8.360 nan 0.000 0.449 261 K N 0.911 121.315 120.400 0.007 0.000 2.248 261 K HA 0.179 4.493 4.320 -0.011 0.000 0.281 261 K C -0.403 176.201 176.600 0.007 0.000 1.054 261 K CA 0.090 56.385 56.287 0.013 0.000 0.903 261 K CB 1.256 33.771 32.500 0.025 0.000 1.077 261 K HN -0.040 nan 8.250 nan 0.000 0.474 262 D N 1.664 122.067 120.400 0.005 0.000 2.527 262 D HA 0.054 4.687 4.640 -0.011 0.000 0.224 262 D C 0.313 176.615 176.300 0.004 0.000 1.217 262 D CA 0.137 54.139 54.000 0.002 0.000 0.819 262 D CB 0.595 41.394 40.800 -0.002 0.000 1.061 262 D HN 0.388 nan 8.370 nan 0.000 0.515 263 N N 1.315 120.019 118.700 0.005 0.000 2.061 263 N HA -0.188 4.545 4.740 -0.011 0.000 0.193 263 N C 1.470 176.983 175.510 0.005 0.000 1.030 263 N CA 1.406 54.459 53.050 0.005 0.000 0.856 263 N CB 0.196 38.687 38.487 0.006 0.000 1.023 263 N HN -0.019 nan 8.380 nan 0.000 0.424 264 K N -1.066 119.339 120.400 0.008 0.000 2.603 264 K HA 0.484 4.798 4.320 -0.011 0.000 0.202 264 K C -1.375 175.232 176.600 0.011 0.000 1.279 264 K CA 0.398 56.690 56.287 0.009 0.000 1.056 264 K CB 0.365 32.871 32.500 0.011 0.000 1.062 264 K HN 0.089 nan 8.250 nan 0.000 0.606 265 A N 0.465 123.291 122.820 0.011 0.000 1.614 265 A HA -0.059 4.255 4.320 -0.011 0.000 0.247 265 A C -0.340 177.257 177.584 0.022 0.000 1.191 265 A CA 1.075 53.120 52.037 0.013 0.000 0.602 265 A CB -2.015 16.990 19.000 0.008 0.000 1.425 265 A HN 0.233 nan 8.150 nan 0.000 0.217 266 T N 3.328 117.899 114.554 0.028 0.000 2.908 266 T HA 0.649 4.992 4.350 -0.011 0.000 0.290 266 T C 0.185 174.919 174.700 0.056 0.000 1.034 266 T CA -0.784 61.342 62.100 0.044 0.000 1.010 266 T CB 1.128 70.022 68.868 0.044 0.000 1.068 266 T HN 0.779 nan 8.240 nan 0.000 0.481 267 L N 2.451 123.725 121.223 0.085 0.000 2.455 267 L HA 0.104 4.437 4.340 -0.011 0.000 0.272 267 L C 1.379 178.324 176.870 0.124 0.000 1.174 267 L CA 0.056 54.963 54.840 0.112 0.000 0.869 267 L CB 0.031 42.201 42.059 0.186 0.000 1.130 267 L HN 0.552 nan 8.230 nan 0.000 0.474 268 L N 3.711 124.987 121.223 0.089 0.000 2.191 268 L HA -0.218 4.116 4.340 -0.011 0.000 0.212 268 L C 1.718 178.691 176.870 0.172 0.000 1.103 268 L CA 1.497 56.387 54.840 0.083 0.000 0.769 268 L CB -0.800 41.232 42.059 -0.044 0.000 0.908 268 L HN 0.737 nan 8.230 nan 0.000 0.438 269 W N 0.364 121.659 121.300 -0.008 0.000 2.388 269 W HA -0.176 4.478 4.660 -0.011 0.000 0.294 269 W C 1.103 177.679 176.519 0.095 0.000 1.212 269 W CA 1.026 58.399 57.345 0.045 0.000 1.271 269 W CB 0.091 29.604 29.460 0.089 0.000 1.126 269 W HN 0.191 nan 8.180 nan 0.000 0.535 270 D N 0.821 121.332 120.400 0.185 0.000 2.352 270 D HA 0.011 4.644 4.640 -0.011 0.000 0.232 270 D C 1.565 177.862 176.300 -0.005 0.000 1.055 270 D CA 0.846 54.888 54.000 0.068 0.000 0.891 270 D CB -0.031 40.842 40.800 0.122 0.000 0.897 270 D HN 0.287 nan 8.370 nan 0.000 0.529 271 L N -1.214 120.013 121.223 0.007 0.000 2.993 271 L HA 0.136 4.469 4.340 -0.011 0.000 0.264 271 L C 0.069 176.840 176.870 -0.165 0.000 1.154 271 L CA 0.072 54.893 54.840 -0.032 0.000 0.972 271 L CB 1.037 43.132 42.059 0.060 0.000 1.373 271 L HN -0.026 nan 8.230 nan 0.000 0.564 272 H N 0.878 119.842 119.070 -0.177 0.000 2.658 272 H HA 0.287 4.837 4.556 -0.011 0.000 0.337 272 H C -0.294 174.814 175.328 -0.365 0.000 1.009 272 H CA -0.635 55.294 56.048 -0.198 0.000 1.231 272 H CB 1.470 31.156 29.762 -0.127 0.000 1.508 272 H HN -0.043 nan 8.280 nan 0.000 0.517 273 K N 2.271 122.532 120.400 -0.231 0.000 3.096 273 K HA -0.193 4.121 4.320 -0.011 0.000 0.266 273 K C -0.313 176.003 176.600 -0.472 0.000 1.043 273 K CA 0.783 56.890 56.287 -0.300 0.000 0.758 273 K CB -0.581 31.749 32.500 -0.283 0.000 1.260 273 K HN 0.624 nan 8.250 nan 0.000 0.481 274 E N 0.804 120.781 120.200 -0.370 0.000 3.562 274 E HA 0.086 4.430 4.350 -0.011 0.000 0.377 274 E C -1.503 174.976 176.600 -0.201 0.000 1.050 274 E CA -0.050 56.153 56.400 -0.327 0.000 0.705 274 E CB 0.594 29.930 29.700 -0.607 0.000 1.314 274 E HN 0.283 nan 8.360 nan 0.000 0.484 275 Q N 0.000 119.728 119.800 -0.121 0.000 2.315 275 Q HA 0.000 4.333 4.340 -0.011 0.000 0.214 275 Q CA 0.000 55.756 55.803 -0.079 0.000 1.022 275 Q CB 0.000 28.686 28.738 -0.087 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481