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 2e21_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNPESRVIRK VLALQNDEKI FSGERRVLIA FSGGVDSVVL TDVLLKLKNY DATA SEQUENCE FSLKEVALAH FNHMLRESAE RDEEFCKEFA KERNMKIFVG KEDVRAFAKE DATA SEQUENCE NRMSLEEAGR FLRYKFLKEI LESEGFDCIA TAHHLNDLLE TSLLFFTRGT DATA SEQUENCE GLDGLIGFLP KEEVIRRPLY YVKRSEIEEY AKFKGLRWVE DETNYEVSIP DATA SEQUENCE RNRIRHRVIP ELKRINENLE DTFLKMVKVL RAEREFLEEE AQKLYKEVKK DATA SEQUENCE GNcLDVKKLK EKPLALQRRV IRKFIGEKDY EKVELVRSLL EKGGEVNLGK DATA SEQUENCE GKVLKRKERW LcFS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.216 176.300 -0.140 0.000 1.140 1 M CA 0.000 55.255 55.300 -0.076 0.000 0.988 1 M CB 0.000 32.565 32.600 -0.058 0.000 1.302 2 N N 4.587 123.159 118.700 -0.214 0.000 2.434 2 N HA 0.630 5.268 4.740 -0.170 0.000 0.266 2 N C -2.610 172.590 175.510 -0.516 0.000 1.223 2 N CA -1.326 51.444 53.050 -0.468 0.000 0.972 2 N CB 0.241 38.326 38.487 -0.670 0.000 1.207 2 N HN 0.224 nan 8.380 nan 0.000 0.525 3 P HA -0.187 nan 4.420 nan 0.000 0.218 3 P C 0.892 178.041 177.300 -0.252 0.000 1.148 3 P CA 1.316 64.153 63.100 -0.438 0.000 0.822 3 P CB 0.167 31.609 31.700 -0.429 0.000 0.784 4 E N -0.038 119.907 120.200 -0.426 0.000 2.016 4 E HA -0.149 4.099 4.350 -0.170 0.000 0.190 4 E C 2.056 178.685 176.600 0.047 0.000 0.985 4 E CA 1.831 58.093 56.400 -0.230 0.000 0.802 4 E CB -0.488 29.140 29.700 -0.121 0.000 0.762 4 E HN 0.181 nan 8.360 nan 0.000 0.448 5 S N 0.556 116.232 115.700 -0.040 0.000 2.400 5 S HA -0.239 4.129 4.470 -0.170 0.000 0.232 5 S C 2.138 176.753 174.600 0.025 0.000 1.025 5 S CA 1.230 59.431 58.200 0.002 0.000 0.993 5 S CB -0.459 62.720 63.200 -0.036 0.000 0.808 5 S HN 0.290 nan 8.310 nan 0.000 0.478 6 R N 0.603 121.103 120.500 0.001 0.000 2.105 6 R HA -0.030 4.208 4.340 -0.170 0.000 0.239 6 R C 1.997 178.345 176.300 0.080 0.000 1.135 6 R CA 1.599 57.712 56.100 0.021 0.000 0.967 6 R CB -0.427 29.866 30.300 -0.012 0.000 0.861 6 R HN 0.409 nan 8.270 nan 0.000 0.442 7 V N 0.714 120.720 119.914 0.154 0.000 2.379 7 V HA -0.181 3.837 4.120 -0.170 0.000 0.243 7 V C 2.289 178.474 176.094 0.151 0.000 1.035 7 V CA 1.104 63.502 62.300 0.164 0.000 1.035 7 V CB -0.255 31.690 31.823 0.203 0.000 0.673 7 V HN 0.279 nan 8.190 nan 0.000 0.457 8 I N 0.475 121.151 120.570 0.176 0.000 2.151 8 I HA -0.289 3.779 4.170 -0.170 0.000 0.243 8 I C 2.606 178.777 176.117 0.089 0.000 1.080 8 I CA 1.961 63.334 61.300 0.122 0.000 1.339 8 I CB -1.253 36.799 38.000 0.086 0.000 1.039 8 I HN 0.368 nan 8.210 nan 0.000 0.409 9 R N 1.458 122.002 120.500 0.073 0.000 2.094 9 R HA -0.216 4.022 4.340 -0.170 0.000 0.239 9 R C 2.260 178.632 176.300 0.119 0.000 1.137 9 R CA 1.865 58.005 56.100 0.067 0.000 0.943 9 R CB -0.167 30.160 30.300 0.044 0.000 0.850 9 R HN 0.288 nan 8.270 nan 0.000 0.433 10 K N -0.143 120.341 120.400 0.141 0.000 2.280 10 K HA -0.082 4.136 4.320 -0.170 0.000 0.202 10 K C 1.942 178.720 176.600 0.296 0.000 1.047 10 K CA 1.248 57.665 56.287 0.218 0.000 0.942 10 K CB 0.137 32.759 32.500 0.203 0.000 0.739 10 K HN 0.113 nan 8.250 nan 0.000 0.457 11 V N 0.955 121.010 119.914 0.235 0.000 2.302 11 V HA -0.201 3.817 4.120 -0.170 0.000 0.243 11 V C 2.044 178.327 176.094 0.315 0.000 1.036 11 V CA 1.199 63.661 62.300 0.270 0.000 1.020 11 V CB -0.287 31.694 31.823 0.263 0.000 0.657 11 V HN 0.171 nan 8.190 nan 0.000 0.453 12 L N 0.639 122.015 121.223 0.253 0.000 2.079 12 L HA -0.125 4.114 4.340 -0.170 0.000 0.210 12 L C 2.589 179.618 176.870 0.266 0.000 1.081 12 L CA 2.245 57.242 54.840 0.262 0.000 0.752 12 L CB -1.354 40.765 42.059 0.100 0.000 0.896 12 L HN 0.308 nan 8.230 nan 0.000 0.433 13 A N -1.049 121.919 122.820 0.246 0.000 1.877 13 A HA -0.190 4.028 4.320 -0.170 0.000 0.216 13 A C 2.304 180.100 177.584 0.352 0.000 1.186 13 A CA 1.591 53.786 52.037 0.263 0.000 0.620 13 A CB -0.802 18.337 19.000 0.232 0.000 0.822 13 A HN 0.364 nan 8.150 nan 0.000 0.443 14 L N -0.451 121.005 121.223 0.389 0.000 2.083 14 L HA -0.229 4.009 4.340 -0.170 0.000 0.209 14 L C 2.746 179.659 176.870 0.072 0.000 1.083 14 L CA 2.650 57.563 54.840 0.122 0.000 0.752 14 L CB -0.638 41.361 42.059 -0.100 0.000 0.899 14 L HN 0.653 nan 8.230 nan 0.000 0.433 15 Q N 0.700 120.606 119.800 0.177 0.000 2.061 15 Q HA -0.297 3.942 4.340 -0.170 0.000 0.204 15 Q C 1.804 177.893 176.000 0.148 0.000 0.984 15 Q CA 2.646 58.561 55.803 0.186 0.000 0.846 15 Q CB -0.389 28.617 28.738 0.448 0.000 0.902 15 Q HN 0.576 nan 8.270 nan 0.000 0.421 16 N N -0.532 118.278 118.700 0.184 0.000 2.142 16 N HA -0.137 4.501 4.740 -0.170 0.000 0.186 16 N C 0.914 176.486 175.510 0.104 0.000 1.023 16 N CA 1.717 54.854 53.050 0.145 0.000 0.852 16 N CB -0.135 38.445 38.487 0.155 0.000 0.998 16 N HN 0.303 nan 8.380 nan 0.000 0.424 17 D N -0.345 120.129 120.400 0.123 0.000 2.277 17 D HA -0.045 4.493 4.640 -0.170 0.000 0.208 17 D C 0.776 177.086 176.300 0.018 0.000 0.962 17 D CA 0.867 54.926 54.000 0.098 0.000 0.865 17 D CB 0.038 40.956 40.800 0.197 0.000 0.939 17 D HN 0.478 nan 8.370 nan 0.000 0.510 18 E N -0.113 120.067 120.200 -0.033 0.000 2.641 18 E HA 0.076 4.325 4.350 -0.170 0.000 0.224 18 E C -0.259 176.278 176.600 -0.105 0.000 0.951 18 E CA -0.182 56.156 56.400 -0.104 0.000 1.102 18 E CB 1.016 30.586 29.700 -0.218 0.000 1.091 18 E HN 0.131 nan 8.360 nan 0.000 0.507 19 K N 1.531 121.894 120.400 -0.061 0.000 3.653 19 K HA -0.171 4.047 4.320 -0.170 0.000 0.275 19 K C 0.912 177.412 176.600 -0.167 0.000 0.962 19 K CA -0.080 56.169 56.287 -0.063 0.000 0.773 19 K CB -0.912 31.564 32.500 -0.039 0.000 1.463 19 K HN 0.082 nan 8.250 nan 0.000 0.450 20 I N -0.108 120.302 120.570 -0.267 0.000 2.163 20 I HA -0.195 3.874 4.170 -0.170 0.000 0.243 20 I C 1.115 176.769 176.117 -0.770 0.000 1.085 20 I CA 1.734 62.704 61.300 -0.550 0.000 1.347 20 I CB -0.490 37.096 38.000 -0.689 0.000 1.044 20 I HN 0.195 nan 8.210 nan 0.000 0.408 21 F N 0.450 120.227 119.950 -0.289 0.000 2.449 21 F HA 0.290 4.708 4.527 -0.181 0.000 0.342 21 F C 0.452 176.163 175.800 -0.149 0.000 1.127 21 F CA -0.485 57.342 58.000 -0.288 0.000 0.975 21 F CB 1.446 40.098 39.000 -0.579 0.000 1.146 21 F HN -0.131 nan 8.300 nan 0.000 0.444 22 S N 0.934 116.676 115.700 0.069 0.000 2.598 22 S HA 0.570 4.939 4.470 -0.170 0.000 0.209 22 S C 0.311 174.938 174.600 0.045 0.000 1.029 22 S CA -0.083 58.144 58.200 0.045 0.000 1.172 22 S CB 0.663 63.866 63.200 0.006 0.000 1.427 22 S HN 1.207 nan 8.310 nan 0.000 0.418 23 G N 0.669 109.508 108.800 0.065 0.000 2.480 23 G HA2 -0.154 3.705 3.960 -0.170 0.000 0.193 23 G HA3 -0.154 3.705 3.960 -0.170 0.000 0.193 23 G C -0.202 174.730 174.900 0.053 0.000 1.004 23 G CA -0.458 44.669 45.100 0.046 0.000 0.696 23 G HN 0.538 nan 8.290 nan 0.000 0.478 24 E N 0.381 120.635 120.200 0.089 0.000 2.458 24 E HA 0.512 4.760 4.350 -0.170 0.000 0.264 24 E C 1.366 178.003 176.600 0.062 0.000 1.097 24 E CA 0.408 56.867 56.400 0.098 0.000 0.973 24 E CB 0.438 30.256 29.700 0.196 0.000 0.963 24 E HN 0.263 nan 8.360 nan 0.000 0.451 25 R N 1.113 121.640 120.500 0.044 0.000 2.568 25 R HA 0.207 4.445 4.340 -0.170 0.000 0.254 25 R C -0.135 176.179 176.300 0.024 0.000 0.925 25 R CA 0.068 56.179 56.100 0.018 0.000 1.025 25 R CB 0.689 30.990 30.300 0.002 0.000 1.428 25 R HN 0.322 nan 8.270 nan 0.000 0.573 26 R N 0.922 121.455 120.500 0.054 0.000 2.451 26 R HA 0.481 4.719 4.340 -0.170 0.000 0.307 26 R C -1.075 175.404 176.300 0.298 0.000 0.965 26 R CA -0.420 55.747 56.100 0.113 0.000 0.865 26 R CB 2.745 32.990 30.300 -0.092 0.000 1.174 26 R HN -0.228 nan 8.270 nan 0.000 0.455 27 V N 4.578 124.696 119.914 0.339 0.000 2.495 27 V HA 0.377 4.395 4.120 -0.170 0.000 0.298 27 V C -0.752 175.439 176.094 0.162 0.000 1.031 27 V CA -0.900 61.562 62.300 0.270 0.000 0.871 27 V CB 1.844 33.764 31.823 0.161 0.000 0.988 27 V HN 0.489 nan 8.190 nan 0.000 0.432 28 L N 6.557 127.739 121.223 -0.068 0.000 2.280 28 L HA 0.604 4.842 4.340 -0.170 0.000 0.287 28 L C -0.407 176.378 176.870 -0.143 0.000 1.023 28 L CA 0.162 54.740 54.840 -0.437 0.000 0.819 28 L CB 0.976 42.560 42.059 -0.790 0.000 1.212 28 L HN 0.525 nan 8.230 nan 0.000 0.420 29 I N 5.202 125.736 120.570 -0.061 0.000 2.342 29 I HA 0.334 4.402 4.170 -0.170 0.000 0.291 29 I C 0.630 176.796 176.117 0.083 0.000 1.010 29 I CA -0.510 60.820 61.300 0.051 0.000 1.308 29 I CB 1.515 39.591 38.000 0.127 0.000 1.400 29 I HN 0.788 nan 8.210 nan 0.000 0.488 30 A N 7.509 130.364 122.820 0.059 0.000 2.655 30 A HA 0.167 4.385 4.320 -0.170 0.000 0.297 30 A C -0.468 177.211 177.584 0.158 0.000 1.461 30 A CA -0.004 52.081 52.037 0.081 0.000 1.146 30 A CB -0.663 18.331 19.000 -0.010 0.000 1.108 30 A HN 0.541 nan 8.150 nan 0.000 0.550 31 F N 3.645 123.641 119.950 0.077 0.000 2.413 31 F HA 0.288 4.688 4.527 -0.212 0.000 0.359 31 F C 1.496 177.419 175.800 0.206 0.000 1.122 31 F CA 0.110 58.161 58.000 0.085 0.000 1.160 31 F CB 1.234 40.280 39.000 0.076 0.000 1.146 31 F HN 0.539 nan 8.300 nan 0.000 0.514 32 S N 2.780 118.350 115.700 -0.217 0.000 2.486 32 S HA 0.293 4.661 4.470 -0.170 0.000 0.220 32 S C 1.588 176.036 174.600 -0.253 0.000 1.011 32 S CA 0.436 58.603 58.200 -0.055 0.000 0.921 32 S CB 0.112 63.245 63.200 -0.112 0.000 0.785 32 S HN 1.346 nan 8.310 nan 0.000 0.517 33 G N 0.536 108.816 108.800 -0.867 0.000 2.213 33 G HA2 -0.087 3.772 3.960 -0.170 0.000 0.226 33 G HA3 -0.087 3.772 3.960 -0.170 0.000 0.226 33 G C 0.540 175.254 174.900 -0.310 0.000 0.992 33 G CA -0.092 44.661 45.100 -0.579 0.000 0.632 33 G HN 1.049 nan 8.290 nan 0.000 0.511 34 G N -0.270 108.346 108.800 -0.308 0.000 2.684 34 G HA2 0.509 4.367 3.960 -0.170 0.000 0.255 34 G HA3 0.509 4.367 3.960 -0.170 0.000 0.255 34 G C 1.410 176.200 174.900 -0.184 0.000 1.219 34 G CA 0.560 45.565 45.100 -0.159 0.000 0.901 34 G HN 0.848 nan 8.290 nan 0.000 0.548 35 V N 1.143 120.882 119.914 -0.292 0.000 2.231 35 V HA -0.230 3.788 4.120 -0.170 0.000 0.248 35 V C 2.747 178.693 176.094 -0.248 0.000 1.054 35 V CA 2.680 64.687 62.300 -0.489 0.000 1.015 35 V CB -0.911 30.433 31.823 -0.799 0.000 0.638 35 V HN 0.829 nan 8.190 nan 0.000 0.444 36 D N 0.592 120.887 120.400 -0.176 0.000 2.123 36 D HA -0.170 4.368 4.640 -0.170 0.000 0.196 36 D C 2.089 178.341 176.300 -0.079 0.000 0.992 36 D CA 1.778 55.729 54.000 -0.083 0.000 0.833 36 D CB -0.825 39.971 40.800 -0.006 0.000 0.954 36 D HN 0.435 nan 8.370 nan 0.000 0.455 37 S N -0.129 115.484 115.700 -0.146 0.000 2.356 37 S HA -0.097 4.271 4.470 -0.170 0.000 0.223 37 S C 2.281 176.912 174.600 0.052 0.000 1.032 37 S CA 0.892 59.017 58.200 -0.124 0.000 1.005 37 S CB -0.438 62.473 63.200 -0.482 0.000 0.867 37 S HN 0.179 nan 8.310 nan 0.000 0.449 38 V N 1.581 121.479 119.914 -0.028 0.000 2.295 38 V HA -0.143 3.875 4.120 -0.170 0.000 0.246 38 V C 2.349 178.596 176.094 0.255 0.000 1.049 38 V CA 1.485 63.890 62.300 0.175 0.000 1.024 38 V CB -0.751 31.211 31.823 0.232 0.000 0.648 38 V HN 0.334 nan 8.190 nan 0.000 0.447 39 V N -0.144 119.830 119.914 0.100 0.000 2.295 39 V HA -0.238 3.780 4.120 -0.170 0.000 0.246 39 V C 2.418 178.495 176.094 -0.027 0.000 1.049 39 V CA 2.024 64.313 62.300 -0.019 0.000 1.024 39 V CB -0.691 31.002 31.823 -0.217 0.000 0.648 39 V HN 0.543 nan 8.190 nan 0.000 0.447 40 L N 0.419 121.655 121.223 0.021 0.000 2.043 40 L HA -0.214 4.024 4.340 -0.170 0.000 0.212 40 L C 2.346 179.305 176.870 0.150 0.000 1.075 40 L CA 2.721 57.604 54.840 0.072 0.000 0.752 40 L CB -1.200 40.910 42.059 0.084 0.000 0.891 40 L HN 0.380 nan 8.230 nan 0.000 0.432 41 T N -1.224 113.468 114.554 0.229 0.000 2.857 41 T HA -0.160 4.088 4.350 -0.170 0.000 0.266 41 T C 1.506 176.370 174.700 0.275 0.000 1.048 41 T CA 1.381 63.651 62.100 0.283 0.000 1.139 41 T CB -0.351 68.766 68.868 0.414 0.000 0.874 41 T HN 0.553 nan 8.240 nan 0.000 0.455 42 D N 0.694 121.274 120.400 0.301 0.000 2.097 42 D HA -0.087 4.451 4.640 -0.170 0.000 0.197 42 D C 2.078 178.518 176.300 0.234 0.000 0.984 42 D CA 0.750 54.928 54.000 0.295 0.000 0.826 42 D CB -0.159 40.889 40.800 0.413 0.000 0.973 42 D HN 0.095 nan 8.370 nan 0.000 0.460 43 V N 0.515 120.530 119.914 0.167 0.000 2.295 43 V HA -0.214 3.805 4.120 -0.170 0.000 0.246 43 V C 2.524 178.723 176.094 0.174 0.000 1.049 43 V CA 1.271 63.661 62.300 0.150 0.000 1.024 43 V CB -0.451 31.407 31.823 0.057 0.000 0.648 43 V HN 0.367 nan 8.190 nan 0.000 0.447 44 L N -0.988 120.347 121.223 0.187 0.000 2.141 44 L HA -0.140 4.098 4.340 -0.170 0.000 0.209 44 L C 2.337 179.291 176.870 0.141 0.000 1.094 44 L CA 1.268 56.225 54.840 0.196 0.000 0.763 44 L CB -0.377 41.791 42.059 0.181 0.000 0.908 44 L HN 0.329 nan 8.230 nan 0.000 0.437 45 L N -0.263 121.038 121.223 0.130 0.000 2.093 45 L HA -0.215 4.023 4.340 -0.170 0.000 0.208 45 L C 2.646 179.564 176.870 0.079 0.000 1.085 45 L CA 1.220 56.116 54.840 0.094 0.000 0.755 45 L CB -0.369 41.742 42.059 0.088 0.000 0.904 45 L HN 0.237 nan 8.230 nan 0.000 0.435 46 K N 0.543 121.001 120.400 0.097 0.000 2.097 46 K HA -0.108 4.110 4.320 -0.170 0.000 0.205 46 K C 1.885 178.501 176.600 0.027 0.000 1.050 46 K CA 1.044 57.373 56.287 0.070 0.000 0.938 46 K CB 0.097 32.659 32.500 0.103 0.000 0.718 46 K HN 0.257 nan 8.250 nan 0.000 0.442 47 L N 0.683 121.920 121.223 0.024 0.000 2.591 47 L HA 0.037 4.275 4.340 -0.170 0.000 0.228 47 L C 2.089 178.948 176.870 -0.019 0.000 1.133 47 L CA 0.038 54.832 54.840 -0.076 0.000 0.880 47 L CB -0.099 41.857 42.059 -0.172 0.000 1.033 47 L HN 0.179 nan 8.230 nan 0.000 0.450 48 K N 1.003 121.434 120.400 0.052 0.000 2.032 48 K HA -0.265 3.953 4.320 -0.170 0.000 0.218 48 K C 1.759 178.388 176.600 0.048 0.000 1.054 48 K CA 2.254 58.577 56.287 0.059 0.000 0.941 48 K CB 0.043 32.571 32.500 0.047 0.000 0.720 48 K HN 0.268 nan 8.250 nan 0.000 0.449 49 N N -0.379 118.343 118.700 0.036 0.000 2.244 49 N HA -0.171 4.467 4.740 -0.170 0.000 0.183 49 N C 1.558 177.088 175.510 0.034 0.000 1.016 49 N CA 1.074 54.144 53.050 0.033 0.000 0.866 49 N CB -0.471 38.035 38.487 0.031 0.000 0.980 49 N HN 0.342 nan 8.380 nan 0.000 0.430 50 Y N 0.282 120.499 120.300 -0.138 0.000 2.224 50 Y HA -0.124 4.325 4.550 -0.168 0.000 0.289 50 Y C 1.163 176.970 175.900 -0.156 0.000 1.146 50 Y CA 1.345 59.317 58.100 -0.213 0.000 1.182 50 Y CB -0.261 37.956 38.460 -0.406 0.000 0.983 50 Y HN -0.102 nan 8.280 nan 0.000 0.524 51 F N -0.082 119.853 119.950 -0.026 0.000 2.765 51 F HA 0.190 4.606 4.527 -0.184 0.000 0.302 51 F C 1.409 177.131 175.800 -0.130 0.000 1.111 51 F CA 0.224 58.145 58.000 -0.132 0.000 1.359 51 F CB -0.600 38.268 39.000 -0.219 0.000 1.097 51 F HN -0.122 nan 8.300 nan 0.000 0.577 52 S N 0.268 116.005 115.700 0.062 0.000 3.490 52 S HA -0.197 4.171 4.470 -0.170 0.000 0.301 52 S C 0.317 174.929 174.600 0.020 0.000 1.233 52 S CA 0.026 58.242 58.200 0.026 0.000 0.914 52 S CB -2.238 60.971 63.200 0.016 0.000 1.047 52 S HN 0.241 nan 8.310 nan 0.000 0.602 53 L N 0.904 122.137 121.223 0.017 0.000 2.461 53 L HA 0.201 4.439 4.340 -0.170 0.000 0.272 53 L C 1.624 178.500 176.870 0.010 0.000 1.197 53 L CA 0.155 54.991 54.840 -0.006 0.000 0.836 53 L CB 0.262 42.299 42.059 -0.037 0.000 1.105 53 L HN 0.130 nan 8.230 nan 0.000 0.477 54 K N 1.179 121.585 120.400 0.010 0.000 2.242 54 K HA 0.053 4.272 4.320 -0.170 0.000 0.200 54 K C 0.108 176.722 176.600 0.025 0.000 1.050 54 K CA 0.518 56.811 56.287 0.010 0.000 0.981 54 K CB 0.533 33.030 32.500 -0.005 0.000 0.795 54 K HN 0.654 nan 8.250 nan 0.000 0.477 55 E N 0.022 120.251 120.200 0.049 0.000 2.363 55 E HA 0.240 4.489 4.350 -0.170 0.000 0.281 55 E C -1.822 174.878 176.600 0.166 0.000 0.953 55 E CA -0.687 55.770 56.400 0.095 0.000 0.778 55 E CB 1.973 31.729 29.700 0.094 0.000 1.220 55 E HN -0.228 nan 8.360 nan 0.000 0.431 56 V N 2.446 122.455 119.914 0.158 0.000 2.483 56 V HA 0.897 4.915 4.120 -0.170 0.000 0.297 56 V C -0.355 175.831 176.094 0.153 0.000 1.027 56 V CA 0.002 62.396 62.300 0.157 0.000 0.855 56 V CB 1.024 32.905 31.823 0.096 0.000 0.995 56 V HN 0.878 nan 8.190 nan 0.000 0.424 57 A N 5.179 128.092 122.820 0.155 0.000 2.485 57 A HA 1.003 5.221 4.320 -0.170 0.000 0.292 57 A C -1.205 176.383 177.584 0.008 0.000 1.147 57 A CA -0.740 51.365 52.037 0.114 0.000 0.750 57 A CB 1.589 20.775 19.000 0.310 0.000 1.331 57 A HN 0.730 nan 8.150 nan 0.000 0.419 58 L N 0.025 121.254 121.223 0.010 0.000 2.331 58 L HA 0.773 5.011 4.340 -0.170 0.000 0.275 58 L C 0.159 177.141 176.870 0.186 0.000 1.022 58 L CA -0.708 54.138 54.840 0.010 0.000 0.812 58 L CB 1.999 43.910 42.059 -0.246 0.000 1.257 58 L HN 0.783 nan 8.230 nan 0.000 0.435 59 A N 0.895 123.864 122.820 0.248 0.000 2.410 59 A HA 0.549 4.767 4.320 -0.170 0.000 0.289 59 A C -1.403 176.505 177.584 0.541 0.000 1.200 59 A CA -0.363 51.895 52.037 0.369 0.000 0.751 59 A CB 0.399 19.440 19.000 0.067 0.000 1.161 59 A HN 0.787 nan 8.150 nan 0.000 0.459 60 H N 1.720 121.089 119.070 0.498 0.000 2.469 60 H HA 0.688 5.142 4.556 -0.171 0.000 0.342 60 H C -1.762 173.669 175.328 0.173 0.000 1.115 60 H CA -0.937 55.317 56.048 0.343 0.000 1.204 60 H CB 1.004 30.925 29.762 0.265 0.000 1.492 60 H HN 0.513 nan 8.280 nan 0.000 0.499 61 F N 4.511 123.969 119.950 -0.819 0.000 2.467 61 F HA 0.339 4.762 4.527 -0.173 0.000 0.336 61 F C -0.677 174.610 175.800 -0.856 0.000 1.123 61 F CA -0.826 56.642 58.000 -0.886 0.000 0.964 61 F CB 1.020 39.695 39.000 -0.542 0.000 1.136 61 F HN 0.710 nan 8.300 nan 0.000 0.447 62 N N 4.825 122.705 118.700 -1.367 0.000 2.426 62 N HA 0.126 4.764 4.740 -0.170 0.000 0.257 62 N C 0.840 175.659 175.510 -1.151 0.000 1.002 62 N CA -0.419 52.071 53.050 -0.933 0.000 0.942 62 N CB 0.472 38.679 38.487 -0.467 0.000 1.112 62 N HN 0.900 nan 8.380 nan 0.000 0.499 63 H N 4.042 122.697 119.070 -0.691 0.000 2.548 63 H HA 0.105 4.561 4.556 -0.167 0.000 0.268 63 H C 0.939 176.142 175.328 -0.209 0.000 0.975 63 H CA 0.090 55.915 56.048 -0.372 0.000 1.195 63 H CB 0.077 29.797 29.762 -0.070 0.000 1.397 63 H HN 0.632 nan 8.280 nan 0.000 0.572 64 M N -0.488 119.195 119.600 0.138 0.000 2.852 64 M HA -0.324 4.054 4.480 -0.170 0.000 0.165 64 M C 1.258 177.542 176.300 -0.026 0.000 0.671 64 M CA 0.953 56.276 55.300 0.038 0.000 0.627 64 M CB -1.271 31.313 32.600 -0.027 0.000 2.280 64 M HN 0.325 nan 8.290 nan 0.000 0.278 65 L N -0.295 120.797 121.223 -0.219 0.000 1.934 65 L HA -0.200 4.038 4.340 -0.170 0.000 0.227 65 L C 1.671 178.426 176.870 -0.191 0.000 1.084 65 L CA 1.814 56.464 54.840 -0.317 0.000 0.790 65 L CB -0.531 41.152 42.059 -0.626 0.000 0.896 65 L HN 0.355 nan 8.230 nan 0.000 0.437 66 R N -0.326 120.054 120.500 -0.200 0.000 2.747 66 R HA -0.037 4.201 4.340 -0.170 0.000 0.278 66 R C 1.476 177.786 176.300 0.015 0.000 1.153 66 R CA 0.149 56.225 56.100 -0.039 0.000 1.206 66 R CB 0.148 30.467 30.300 0.032 0.000 1.161 66 R HN 0.184 nan 8.270 nan 0.000 0.589 67 E N 0.050 120.260 120.200 0.016 0.000 2.318 67 E HA -0.078 4.170 4.350 -0.170 0.000 0.193 67 E C 0.780 177.399 176.600 0.032 0.000 0.998 67 E CA 1.118 57.528 56.400 0.017 0.000 0.859 67 E CB 0.147 29.848 29.700 0.001 0.000 0.812 67 E HN 0.584 nan 8.360 nan 0.000 0.492 68 S N 0.067 115.795 115.700 0.046 0.000 2.555 68 S HA 0.152 4.520 4.470 -0.170 0.000 0.230 68 S C 2.040 176.679 174.600 0.066 0.000 0.978 68 S CA 0.565 58.793 58.200 0.046 0.000 0.934 68 S CB -0.034 63.191 63.200 0.042 0.000 0.766 68 S HN 0.351 nan 8.310 nan 0.000 0.533 69 A N 2.336 125.216 122.820 0.100 0.000 1.917 69 A HA -0.149 4.070 4.320 -0.170 0.000 0.219 69 A C 2.300 179.918 177.584 0.057 0.000 1.182 69 A CA 1.624 53.717 52.037 0.094 0.000 0.633 69 A CB -0.519 18.562 19.000 0.134 0.000 0.819 69 A HN 0.488 nan 8.150 nan 0.000 0.448 70 E N -0.017 120.209 120.200 0.043 0.000 2.047 70 E HA -0.155 4.093 4.350 -0.170 0.000 0.191 70 E C 2.232 178.856 176.600 0.040 0.000 0.987 70 E CA 1.176 57.596 56.400 0.034 0.000 0.799 70 E CB -0.416 29.298 29.700 0.023 0.000 0.752 70 E HN 0.677 nan 8.360 nan 0.000 0.449 71 R N 0.953 121.475 120.500 0.037 0.000 2.080 71 R HA -0.136 4.102 4.340 -0.170 0.000 0.236 71 R C 2.053 178.389 176.300 0.059 0.000 1.137 71 R CA 1.611 57.736 56.100 0.041 0.000 0.943 71 R CB -0.310 30.003 30.300 0.022 0.000 0.846 71 R HN 0.148 nan 8.270 nan 0.000 0.431 72 D N 0.406 120.832 120.400 0.042 0.000 2.133 72 D HA -0.221 4.317 4.640 -0.170 0.000 0.195 72 D C 1.764 178.046 176.300 -0.029 0.000 0.997 72 D CA 1.273 55.288 54.000 0.026 0.000 0.840 72 D CB -0.222 40.592 40.800 0.024 0.000 0.947 72 D HN 0.399 nan 8.370 nan 0.000 0.452 73 E N 0.528 120.734 120.200 0.010 0.000 2.077 73 E HA -0.194 4.054 4.350 -0.170 0.000 0.193 73 E C 1.895 178.499 176.600 0.007 0.000 0.989 73 E CA 0.858 57.254 56.400 -0.007 0.000 0.800 73 E CB 0.201 29.954 29.700 0.089 0.000 0.746 73 E HN 0.045 nan 8.360 nan 0.000 0.452 74 E N 0.147 120.377 120.200 0.050 0.000 2.085 74 E HA -0.197 4.051 4.350 -0.170 0.000 0.194 74 E C 1.794 178.450 176.600 0.093 0.000 0.994 74 E CA 0.905 57.343 56.400 0.062 0.000 0.801 74 E CB -0.429 29.313 29.700 0.069 0.000 0.743 74 E HN 0.315 nan 8.360 nan 0.000 0.453 75 F N 1.362 121.306 119.950 -0.009 0.000 2.026 75 F HA -0.294 4.118 4.527 -0.192 0.000 0.296 75 F C 2.581 178.445 175.800 0.106 0.000 1.133 75 F CA 1.768 59.789 58.000 0.036 0.000 1.188 75 F CB -0.856 38.146 39.000 0.004 0.000 0.968 75 F HN 0.051 nan 8.300 nan 0.000 0.476 76 C N 1.065 120.348 119.300 -0.029 0.000 2.385 76 C HA -0.249 4.109 4.460 -0.170 0.000 0.275 76 C C 2.683 177.654 174.990 -0.031 0.000 1.207 76 C CA 1.596 60.623 59.018 0.016 0.000 1.760 76 C CB -1.449 26.305 27.740 0.024 0.000 2.051 76 C HN 0.491 nan 8.230 nan 0.000 0.467 77 K N 0.385 120.767 120.400 -0.029 0.000 2.097 77 K HA -0.187 4.031 4.320 -0.170 0.000 0.206 77 K C 2.038 178.603 176.600 -0.059 0.000 1.049 77 K CA 1.585 57.854 56.287 -0.030 0.000 0.933 77 K CB -0.192 32.302 32.500 -0.011 0.000 0.717 77 K HN 0.424 nan 8.250 nan 0.000 0.442 78 E N 0.813 120.967 120.200 -0.078 0.000 2.028 78 E HA -0.164 4.084 4.350 -0.170 0.000 0.191 78 E C 1.638 178.157 176.600 -0.134 0.000 0.988 78 E CA 1.106 57.451 56.400 -0.092 0.000 0.799 78 E CB -0.361 29.299 29.700 -0.067 0.000 0.755 78 E HN 0.218 nan 8.360 nan 0.000 0.447 79 F N 0.920 120.626 119.950 -0.407 0.000 2.087 79 F HA -0.289 4.106 4.527 -0.220 0.000 0.299 79 F C 2.046 177.687 175.800 -0.266 0.000 1.100 79 F CA 2.210 59.978 58.000 -0.386 0.000 1.226 79 F CB -0.717 37.980 39.000 -0.505 0.000 0.983 79 F HN 0.127 nan 8.300 nan 0.000 0.479 80 A N 0.335 123.115 122.820 -0.066 0.000 1.859 80 A HA -0.257 3.961 4.320 -0.170 0.000 0.217 80 A C 2.319 179.793 177.584 -0.182 0.000 1.198 80 A CA 1.980 53.936 52.037 -0.136 0.000 0.629 80 A CB -0.908 18.030 19.000 -0.103 0.000 0.830 80 A HN 0.317 nan 8.150 nan 0.000 0.446 81 K N -0.064 120.249 120.400 -0.144 0.000 2.103 81 K HA -0.147 4.071 4.320 -0.170 0.000 0.207 81 K C 1.857 178.365 176.600 -0.152 0.000 1.048 81 K CA 1.867 58.078 56.287 -0.125 0.000 0.930 81 K CB -0.394 32.051 32.500 -0.091 0.000 0.716 81 K HN 0.698 nan 8.250 nan 0.000 0.444 82 E N -0.378 119.701 120.200 -0.201 0.000 2.153 82 E HA -0.124 4.124 4.350 -0.170 0.000 0.194 82 E C 1.841 178.294 176.600 -0.245 0.000 0.988 82 E CA 0.758 57.031 56.400 -0.211 0.000 0.811 82 E CB 0.154 29.707 29.700 -0.244 0.000 0.746 82 E HN 0.095 nan 8.360 nan 0.000 0.466 83 R N 0.188 120.489 120.500 -0.332 0.000 2.280 83 R HA 0.059 4.297 4.340 -0.170 0.000 0.195 83 R C 0.456 176.654 176.300 -0.170 0.000 0.935 83 R CA 0.210 56.136 56.100 -0.290 0.000 1.033 83 R CB -0.228 29.821 30.300 -0.418 0.000 0.964 83 R HN 0.114 nan 8.270 nan 0.000 0.489 84 N N 0.155 118.767 118.700 -0.147 0.000 2.815 84 N HA -0.149 4.490 4.740 -0.170 0.000 0.248 84 N C -1.041 174.420 175.510 -0.082 0.000 1.110 84 N CA 0.573 53.565 53.050 -0.097 0.000 0.699 84 N CB -1.121 37.322 38.487 -0.073 0.000 1.040 84 N HN 0.162 nan 8.380 nan 0.000 0.555 85 M N -0.115 119.423 119.600 -0.102 0.000 2.472 85 M HA 0.323 4.701 4.480 -0.170 0.000 0.331 85 M C 0.493 176.742 176.300 -0.085 0.000 1.170 85 M CA -0.925 54.329 55.300 -0.076 0.000 1.009 85 M CB 1.594 34.141 32.600 -0.087 0.000 1.672 85 M HN 0.092 nan 8.290 nan 0.000 0.453 86 K N 2.562 122.925 120.400 -0.061 0.000 2.218 86 K HA 0.595 4.813 4.320 -0.170 0.000 0.276 86 K C -1.517 174.966 176.600 -0.194 0.000 1.022 86 K CA -0.066 56.139 56.287 -0.137 0.000 0.946 86 K CB 0.707 33.156 32.500 -0.086 0.000 1.000 86 K HN 0.731 nan 8.250 nan 0.000 0.468 87 I N 3.555 123.927 120.570 -0.329 0.000 2.828 87 I HA 0.519 4.587 4.170 -0.170 0.000 0.302 87 I C -1.500 174.342 176.117 -0.459 0.000 1.101 87 I CA -1.269 59.888 61.300 -0.239 0.000 1.031 87 I CB 1.163 39.109 38.000 -0.090 0.000 1.231 87 I HN 0.615 nan 8.210 nan 0.000 0.427 88 F N 5.780 125.820 119.950 0.150 0.000 2.518 88 F HA 0.560 4.983 4.527 -0.174 0.000 0.323 88 F C -0.462 175.579 175.800 0.401 0.000 1.129 88 F CA -0.773 57.367 58.000 0.234 0.000 0.920 88 F CB 1.997 41.098 39.000 0.169 0.000 1.160 88 F HN 0.072 nan 8.300 nan 0.000 0.440 89 V N 3.316 123.511 119.914 0.469 0.000 2.531 89 V HA 0.922 4.940 4.120 -0.170 0.000 0.301 89 V C -0.438 175.708 176.094 0.086 0.000 1.034 89 V CA -0.136 62.334 62.300 0.284 0.000 0.865 89 V CB 1.397 33.331 31.823 0.186 0.000 0.995 89 V HN 0.826 nan 8.190 nan 0.000 0.424 90 G N 4.545 113.017 108.800 -0.547 0.000 2.454 90 G HA2 0.702 4.560 3.960 -0.170 0.000 0.329 90 G HA3 0.702 4.560 3.960 -0.170 0.000 0.329 90 G C -1.316 173.290 174.900 -0.490 0.000 1.177 90 G CA -0.771 43.976 45.100 -0.588 0.000 0.951 90 G HN 0.853 nan 8.290 nan 0.000 0.485 91 K N 0.050 120.299 120.400 -0.251 0.000 2.525 91 K HA 0.557 4.775 4.320 -0.170 0.000 0.254 91 K C -1.728 174.814 176.600 -0.097 0.000 0.934 91 K CA -0.580 55.510 56.287 -0.329 0.000 0.802 91 K CB 2.408 34.797 32.500 -0.184 0.000 1.295 91 K HN 0.431 nan 8.250 nan 0.000 0.433 92 E N 1.151 121.279 120.200 -0.119 0.000 2.375 92 E HA 0.107 4.356 4.350 -0.170 0.000 0.280 92 E C -1.918 174.720 176.600 0.063 0.000 0.972 92 E CA -0.542 55.907 56.400 0.081 0.000 0.782 92 E CB 1.561 31.415 29.700 0.257 0.000 1.229 92 E HN 0.501 nan 8.360 nan 0.000 0.439 93 D N 3.722 124.184 120.400 0.103 0.000 2.600 93 D HA 0.042 4.580 4.640 -0.170 0.000 0.226 93 D C 0.959 177.358 176.300 0.165 0.000 1.119 93 D CA 0.193 54.254 54.000 0.102 0.000 1.051 93 D CB 0.144 41.003 40.800 0.098 0.000 1.106 93 D HN 0.279 nan 8.370 nan 0.000 0.491 94 V N 3.325 123.335 119.914 0.159 0.000 2.250 94 V HA -0.326 3.692 4.120 -0.170 0.000 0.253 94 V C 2.701 178.917 176.094 0.203 0.000 1.065 94 V CA 1.934 64.356 62.300 0.205 0.000 1.039 94 V CB -0.563 31.370 31.823 0.183 0.000 0.647 94 V HN 0.505 nan 8.190 nan 0.000 0.446 95 R N -0.249 120.320 120.500 0.114 0.000 2.112 95 R HA -0.265 3.973 4.340 -0.170 0.000 0.242 95 R C 2.389 178.754 176.300 0.108 0.000 1.137 95 R CA 2.061 58.212 56.100 0.085 0.000 0.944 95 R CB -0.616 29.705 30.300 0.034 0.000 0.857 95 R HN 0.551 nan 8.270 nan 0.000 0.435 96 A N 0.252 123.140 122.820 0.114 0.000 1.865 96 A HA -0.226 3.992 4.320 -0.170 0.000 0.217 96 A C 2.043 179.703 177.584 0.126 0.000 1.191 96 A CA 1.542 53.639 52.037 0.100 0.000 0.623 96 A CB -0.912 18.146 19.000 0.097 0.000 0.826 96 A HN 0.509 nan 8.150 nan 0.000 0.444 97 F N 0.933 120.923 119.950 0.067 0.000 2.065 97 F HA -0.214 4.212 4.527 -0.168 0.000 0.298 97 F C 2.596 178.431 175.800 0.058 0.000 1.112 97 F CA 1.764 59.812 58.000 0.081 0.000 1.212 97 F CB -0.405 38.675 39.000 0.134 0.000 0.975 97 F HN 0.259 nan 8.300 nan 0.000 0.476 98 A N -0.286 122.715 122.820 0.302 0.000 1.940 98 A HA -0.277 3.941 4.320 -0.170 0.000 0.219 98 A C 2.230 179.834 177.584 0.032 0.000 1.176 98 A CA 1.969 54.110 52.037 0.173 0.000 0.631 98 A CB -0.872 18.229 19.000 0.168 0.000 0.814 98 A HN 0.512 nan 8.150 nan 0.000 0.446 99 K N -0.501 119.912 120.400 0.022 0.000 2.097 99 K HA -0.169 4.049 4.320 -0.170 0.000 0.205 99 K C 2.022 178.589 176.600 -0.055 0.000 1.050 99 K CA 1.680 57.962 56.287 -0.010 0.000 0.938 99 K CB -0.092 32.411 32.500 0.004 0.000 0.718 99 K HN 0.658 nan 8.250 nan 0.000 0.442 100 E N -0.016 120.117 120.200 -0.112 0.000 2.075 100 E HA -0.032 4.216 4.350 -0.170 0.000 0.190 100 E C 1.085 177.572 176.600 -0.188 0.000 0.969 100 E CA 0.405 56.718 56.400 -0.146 0.000 0.815 100 E CB 0.198 29.793 29.700 -0.174 0.000 0.776 100 E HN 0.286 nan 8.360 nan 0.000 0.457 101 N N 1.394 119.910 118.700 -0.306 0.000 2.567 101 N HA -0.059 4.579 4.740 -0.170 0.000 0.195 101 N C -0.316 175.107 175.510 -0.145 0.000 1.242 101 N CA 0.346 53.223 53.050 -0.288 0.000 0.884 101 N CB 0.186 38.379 38.487 -0.490 0.000 1.007 101 N HN 0.132 nan 8.380 nan 0.000 0.450 102 R N -0.813 119.629 120.500 -0.098 0.000 3.741 102 R HA -0.177 4.061 4.340 -0.170 0.000 0.292 102 R C -0.047 176.239 176.300 -0.023 0.000 1.176 102 R CA 0.744 56.814 56.100 -0.049 0.000 0.794 102 R CB -2.407 27.866 30.300 -0.046 0.000 1.213 102 R HN 0.411 nan 8.270 nan 0.000 0.494 103 M N 0.055 119.651 119.600 -0.007 0.000 2.573 103 M HA 0.228 4.606 4.480 -0.170 0.000 0.309 103 M C 0.931 177.267 176.300 0.060 0.000 1.202 103 M CA -0.392 54.931 55.300 0.038 0.000 0.975 103 M CB 1.876 34.529 32.600 0.089 0.000 1.600 103 M HN 0.184 nan 8.290 nan 0.000 0.479 104 S N 0.913 116.652 115.700 0.065 0.000 2.601 104 S HA 0.320 4.689 4.470 -0.170 0.000 0.271 104 S C 0.915 175.569 174.600 0.089 0.000 1.305 104 S CA -0.821 57.417 58.200 0.063 0.000 1.022 104 S CB 0.623 63.853 63.200 0.050 0.000 0.940 104 S HN 0.749 nan 8.310 nan 0.000 0.525 105 L N 0.696 121.965 121.223 0.076 0.000 2.127 105 L HA -0.148 4.090 4.340 -0.170 0.000 0.211 105 L C 2.863 179.790 176.870 0.095 0.000 1.089 105 L CA 1.909 56.800 54.840 0.085 0.000 0.757 105 L CB -0.619 41.470 42.059 0.049 0.000 0.899 105 L HN 0.918 nan 8.230 nan 0.000 0.434 106 E N 0.821 121.069 120.200 0.080 0.000 2.015 106 E HA -0.256 3.992 4.350 -0.170 0.000 0.191 106 E C 2.038 178.697 176.600 0.098 0.000 0.991 106 E CA 1.542 57.991 56.400 0.080 0.000 0.802 106 E CB 0.007 29.741 29.700 0.057 0.000 0.759 106 E HN 0.655 nan 8.360 nan 0.000 0.447 107 E N 0.314 120.573 120.200 0.098 0.000 2.153 107 E HA -0.161 4.087 4.350 -0.170 0.000 0.194 107 E C 2.005 178.710 176.600 0.176 0.000 0.988 107 E CA 0.987 57.459 56.400 0.119 0.000 0.811 107 E CB -0.247 29.511 29.700 0.097 0.000 0.746 107 E HN 0.269 nan 8.360 nan 0.000 0.466 108 A N 1.759 124.692 122.820 0.187 0.000 1.898 108 A HA -0.013 4.205 4.320 -0.170 0.000 0.216 108 A C 2.517 180.215 177.584 0.190 0.000 1.181 108 A CA 1.544 53.733 52.037 0.254 0.000 0.620 108 A CB -1.140 18.044 19.000 0.307 0.000 0.819 108 A HN 0.416 nan 8.150 nan 0.000 0.442 109 G N -1.156 107.746 108.800 0.170 0.000 2.421 109 G HA2 -0.155 3.703 3.960 -0.170 0.000 0.217 109 G HA3 -0.155 3.703 3.960 -0.170 0.000 0.217 109 G C 1.745 176.709 174.900 0.106 0.000 1.143 109 G CA 0.643 45.850 45.100 0.178 0.000 0.784 109 G HN 0.309 nan 8.290 nan 0.000 0.541 110 R N -0.004 120.562 120.500 0.111 0.000 2.070 110 R HA -0.038 4.200 4.340 -0.170 0.000 0.232 110 R C 2.199 178.547 176.300 0.080 0.000 1.138 110 R CA 1.052 57.200 56.100 0.081 0.000 0.936 110 R CB -1.220 29.140 30.300 0.101 0.000 0.839 110 R HN 0.394 nan 8.270 nan 0.000 0.429 111 F N 1.487 121.431 119.950 -0.010 0.000 2.043 111 F HA -0.205 4.221 4.527 -0.169 0.000 0.297 111 F C 2.165 177.856 175.800 -0.182 0.000 1.121 111 F CA 1.640 59.613 58.000 -0.045 0.000 1.199 111 F CB -0.538 38.437 39.000 -0.042 0.000 0.968 111 F HN -0.039 nan 8.300 nan 0.000 0.478 112 L N -0.154 120.826 121.223 -0.404 0.000 2.141 112 L HA -0.177 4.061 4.340 -0.170 0.000 0.209 112 L C 2.743 179.061 176.870 -0.921 0.000 1.094 112 L CA 1.297 55.755 54.840 -0.638 0.000 0.763 112 L CB -0.734 41.121 42.059 -0.339 0.000 0.908 112 L HN 0.171 nan 8.230 nan 0.000 0.437 113 R N -0.209 119.807 120.500 -0.807 0.000 2.057 113 R HA -0.198 4.040 4.340 -0.170 0.000 0.229 113 R C 2.399 178.498 176.300 -0.335 0.000 1.136 113 R CA 1.532 57.105 56.100 -0.878 0.000 0.952 113 R CB -0.493 29.621 30.300 -0.310 0.000 0.848 113 R HN 0.337 nan 8.270 nan 0.000 0.430 114 Y N 1.314 121.401 120.300 -0.355 0.000 2.274 114 Y HA -0.247 4.202 4.550 -0.169 0.000 0.290 114 Y C 2.500 178.202 175.900 -0.331 0.000 1.145 114 Y CA 1.534 59.476 58.100 -0.263 0.000 1.203 114 Y CB 0.123 38.473 38.460 -0.183 0.000 0.984 114 Y HN 0.096 nan 8.280 nan 0.000 0.533 115 K N 0.006 120.121 120.400 -0.475 0.000 2.057 115 K HA -0.248 3.971 4.320 -0.170 0.000 0.207 115 K C 1.950 178.337 176.600 -0.356 0.000 1.049 115 K CA 1.657 57.610 56.287 -0.557 0.000 0.931 115 K CB -0.509 31.518 32.500 -0.788 0.000 0.714 115 K HN 0.372 nan 8.250 nan 0.000 0.440 116 F N 1.554 121.221 119.950 -0.471 0.000 2.146 116 F HA -0.086 4.337 4.527 -0.174 0.000 0.298 116 F C 1.536 177.201 175.800 -0.225 0.000 1.096 116 F CA 1.144 58.952 58.000 -0.320 0.000 1.275 116 F CB -0.188 38.579 39.000 -0.387 0.000 1.008 116 F HN -0.051 nan 8.300 nan 0.000 0.480 117 L N 0.378 121.356 121.223 -0.408 0.000 2.046 117 L HA -0.232 4.006 4.340 -0.170 0.000 0.208 117 L C 2.499 179.133 176.870 -0.394 0.000 1.077 117 L CA 1.709 56.296 54.840 -0.420 0.000 0.747 117 L CB -0.746 41.260 42.059 -0.089 0.000 0.896 117 L HN 0.087 nan 8.230 nan 0.000 0.432 118 K N -0.113 120.067 120.400 -0.367 0.000 2.026 118 K HA -0.204 4.014 4.320 -0.170 0.000 0.208 118 K C 2.071 178.492 176.600 -0.297 0.000 1.048 118 K CA 1.368 57.453 56.287 -0.336 0.000 0.929 118 K CB -0.109 32.141 32.500 -0.417 0.000 0.713 118 K HN 0.100 nan 8.250 nan 0.000 0.439 119 E N 0.682 120.691 120.200 -0.318 0.000 2.130 119 E HA -0.178 4.070 4.350 -0.170 0.000 0.196 119 E C 1.791 178.212 176.600 -0.298 0.000 0.998 119 E CA 1.112 57.359 56.400 -0.254 0.000 0.806 119 E CB 0.039 29.623 29.700 -0.193 0.000 0.738 119 E HN 0.182 nan 8.360 nan 0.000 0.459 120 I N -0.178 120.110 120.570 -0.471 0.000 2.400 120 I HA -0.120 3.948 4.170 -0.170 0.000 0.248 120 I C 2.291 178.226 176.117 -0.303 0.000 1.109 120 I CA 0.505 61.496 61.300 -0.516 0.000 1.425 120 I CB -0.992 36.516 38.000 -0.820 0.000 1.094 120 I HN 0.201 nan 8.210 nan 0.000 0.425 121 L N 1.493 122.566 121.223 -0.251 0.000 1.990 121 L HA -0.236 4.002 4.340 -0.170 0.000 0.213 121 L C 2.444 179.296 176.870 -0.029 0.000 1.072 121 L CA 2.029 56.832 54.840 -0.061 0.000 0.755 121 L CB -0.544 41.461 42.059 -0.091 0.000 0.889 121 L HN 0.204 nan 8.230 nan 0.000 0.432 122 E N -0.557 119.582 120.200 -0.101 0.000 2.031 122 E HA -0.213 4.035 4.350 -0.170 0.000 0.193 122 E C 2.196 178.746 176.600 -0.082 0.000 0.994 122 E CA 1.673 58.020 56.400 -0.088 0.000 0.800 122 E CB -0.298 29.339 29.700 -0.106 0.000 0.752 122 E HN 0.733 nan 8.360 nan 0.000 0.447 123 S N 0.291 115.930 115.700 -0.102 0.000 2.461 123 S HA -0.063 4.305 4.470 -0.170 0.000 0.228 123 S C 1.784 176.333 174.600 -0.087 0.000 1.005 123 S CA 0.811 58.960 58.200 -0.085 0.000 0.942 123 S CB 0.209 63.360 63.200 -0.081 0.000 0.776 123 S HN 0.017 nan 8.310 nan 0.000 0.514 124 E N 0.940 121.078 120.200 -0.103 0.000 2.476 124 E HA 0.346 4.595 4.350 -0.170 0.000 0.199 124 E C 1.024 177.472 176.600 -0.254 0.000 1.021 124 E CA 0.511 56.839 56.400 -0.121 0.000 0.907 124 E CB 0.344 29.990 29.700 -0.089 0.000 0.974 124 E HN 0.653 nan 8.360 nan 0.000 0.489 125 G N 0.399 109.092 108.800 -0.178 0.000 2.165 125 G HA2 -0.255 3.603 3.960 -0.170 0.000 0.226 125 G HA3 -0.255 3.603 3.960 -0.170 0.000 0.226 125 G C -0.251 174.457 174.900 -0.320 0.000 1.035 125 G CA -0.044 44.920 45.100 -0.227 0.000 0.744 125 G HN 0.137 nan 8.290 nan 0.000 0.501 126 F N 0.501 120.400 119.950 -0.085 0.000 2.375 126 F HA 0.422 4.849 4.527 -0.167 0.000 0.333 126 F C 1.501 177.279 175.800 -0.038 0.000 1.104 126 F CA -0.486 57.481 58.000 -0.054 0.000 1.149 126 F CB 0.864 39.822 39.000 -0.069 0.000 1.190 126 F HN -0.008 nan 8.300 nan 0.000 0.533 127 D N 0.840 121.331 120.400 0.151 0.000 2.091 127 D HA -0.057 4.481 4.640 -0.170 0.000 0.199 127 D C 0.468 176.826 176.300 0.097 0.000 0.980 127 D CA 1.299 55.354 54.000 0.092 0.000 0.831 127 D CB 0.059 40.909 40.800 0.082 0.000 0.987 127 D HN 0.487 nan 8.370 nan 0.000 0.460 128 C N -0.796 118.584 119.300 0.134 0.000 3.213 128 C HA 0.775 5.133 4.460 -0.170 0.000 0.319 128 C C -0.386 174.653 174.990 0.082 0.000 1.386 128 C CA -1.239 57.833 59.018 0.090 0.000 1.494 128 C CB 1.120 28.905 27.740 0.076 0.000 1.905 128 C HN 0.075 nan 8.230 nan 0.000 0.456 129 I N 2.127 122.720 120.570 0.039 0.000 2.355 129 I HA 0.530 4.598 4.170 -0.170 0.000 0.288 129 I C 0.588 176.715 176.117 0.018 0.000 0.999 129 I CA -0.212 61.092 61.300 0.006 0.000 1.163 129 I CB 1.463 39.464 38.000 0.002 0.000 1.316 129 I HN 0.975 nan 8.210 nan 0.000 0.454 130 A N 4.949 127.795 122.820 0.043 0.000 2.320 130 A HA 0.609 4.827 4.320 -0.170 0.000 0.287 130 A C 0.018 177.605 177.584 0.005 0.000 1.181 130 A CA -0.063 52.010 52.037 0.059 0.000 0.831 130 A CB 0.572 19.664 19.000 0.154 0.000 1.102 130 A HN 0.623 nan 8.150 nan 0.000 0.513 131 T N 1.276 115.805 114.554 -0.042 0.000 2.918 131 T HA 0.518 4.766 4.350 -0.170 0.000 0.286 131 T C 1.107 175.713 174.700 -0.157 0.000 1.026 131 T CA 0.341 62.352 62.100 -0.150 0.000 1.031 131 T CB 1.490 70.234 68.868 -0.206 0.000 1.046 131 T HN 0.913 nan 8.240 nan 0.000 0.479 132 A N 1.905 124.571 122.820 -0.256 0.000 2.278 132 A HA 0.199 4.417 4.320 -0.170 0.000 0.212 132 A C 0.442 177.876 177.584 -0.250 0.000 1.213 132 A CA 0.157 52.084 52.037 -0.184 0.000 0.840 132 A CB -0.914 17.986 19.000 -0.166 0.000 0.866 132 A HN 0.965 nan 8.150 nan 0.000 0.489 133 H N 1.417 120.327 119.070 -0.266 0.000 3.115 133 H HA 0.149 4.606 4.556 -0.165 0.000 0.324 133 H C 0.718 175.967 175.328 -0.132 0.000 1.007 133 H CA 1.560 57.371 56.048 -0.395 0.000 1.385 133 H CB 0.220 29.551 29.762 -0.718 0.000 1.351 133 H HN 0.757 nan 8.280 nan 0.000 0.592 134 H N 1.125 120.332 119.070 0.228 0.000 2.906 134 H HA 0.133 4.579 4.556 -0.184 0.000 0.337 134 H C 0.573 176.015 175.328 0.189 0.000 1.257 134 H CA -1.084 55.074 56.048 0.184 0.000 1.192 134 H CB 1.021 30.830 29.762 0.078 0.000 1.912 134 H HN 0.477 nan 8.280 nan 0.000 0.573 135 L N 0.966 122.364 121.223 0.291 0.000 2.089 135 L HA -0.215 4.023 4.340 -0.170 0.000 0.213 135 L C 1.367 178.334 176.870 0.160 0.000 1.079 135 L CA 1.932 56.843 54.840 0.119 0.000 0.758 135 L CB -1.255 40.850 42.059 0.077 0.000 0.891 135 L HN 0.654 nan 8.230 nan 0.000 0.433 136 N N -0.961 117.883 118.700 0.239 0.000 2.331 136 N HA -0.135 4.503 4.740 -0.170 0.000 0.180 136 N C 1.391 177.016 175.510 0.191 0.000 1.019 136 N CA 1.036 54.151 53.050 0.108 0.000 0.881 136 N CB -0.039 38.405 38.487 -0.071 0.000 0.972 136 N HN 0.394 nan 8.380 nan 0.000 0.435 137 D N 0.197 120.837 120.400 0.400 0.000 2.123 137 D HA -0.088 4.450 4.640 -0.170 0.000 0.200 137 D C 1.893 178.358 176.300 0.274 0.000 0.976 137 D CA 0.506 54.644 54.000 0.230 0.000 0.831 137 D CB -0.168 40.712 40.800 0.133 0.000 0.974 137 D HN 0.135 nan 8.370 nan 0.000 0.469 138 L N 1.429 122.799 121.223 0.244 0.000 2.017 138 L HA -0.110 4.128 4.340 -0.170 0.000 0.208 138 L C 2.145 178.933 176.870 -0.136 0.000 1.073 138 L CA 1.292 56.017 54.840 -0.191 0.000 0.745 138 L CB -0.711 41.097 42.059 -0.419 0.000 0.894 138 L HN 0.045 nan 8.230 nan 0.000 0.432 139 L N -0.749 120.246 121.223 -0.379 0.000 2.079 139 L HA -0.257 3.981 4.340 -0.170 0.000 0.210 139 L C 2.337 178.905 176.870 -0.504 0.000 1.081 139 L CA 2.004 56.214 54.840 -1.050 0.000 0.752 139 L CB -0.452 41.053 42.059 -0.924 0.000 0.896 139 L HN 0.465 nan 8.230 nan 0.000 0.433 140 E N -0.720 119.336 120.200 -0.240 0.000 2.028 140 E HA -0.183 4.065 4.350 -0.170 0.000 0.191 140 E C 1.952 178.491 176.600 -0.102 0.000 0.988 140 E CA 2.011 58.321 56.400 -0.149 0.000 0.799 140 E CB -0.067 29.581 29.700 -0.085 0.000 0.755 140 E HN 0.471 nan 8.360 nan 0.000 0.447 141 T N 0.129 114.662 114.554 -0.036 0.000 2.665 141 T HA -0.230 4.019 4.350 -0.170 0.000 0.268 141 T C 2.039 176.784 174.700 0.074 0.000 1.035 141 T CA 1.505 63.606 62.100 0.001 0.000 1.151 141 T CB -0.415 68.538 68.868 0.142 0.000 0.862 141 T HN 0.072 nan 8.240 nan 0.000 0.438 142 S N 0.490 116.258 115.700 0.113 0.000 2.353 142 S HA -0.098 4.270 4.470 -0.170 0.000 0.222 142 S C 1.969 176.687 174.600 0.196 0.000 1.035 142 S CA 0.908 59.250 58.200 0.237 0.000 1.025 142 S CB -0.496 62.886 63.200 0.302 0.000 0.902 142 S HN 0.219 nan 8.310 nan 0.000 0.440 143 L N 1.689 122.925 121.223 0.021 0.000 2.046 143 L HA 0.059 4.298 4.340 -0.170 0.000 0.208 143 L C 2.279 179.203 176.870 0.089 0.000 1.077 143 L CA 1.471 56.321 54.840 0.017 0.000 0.747 143 L CB -1.024 40.961 42.059 -0.124 0.000 0.896 143 L HN 0.407 nan 8.230 nan 0.000 0.432 144 L N -1.842 119.378 121.223 -0.005 0.000 2.013 144 L HA -0.323 3.915 4.340 -0.170 0.000 0.212 144 L C 2.477 179.343 176.870 -0.006 0.000 1.073 144 L CA 1.744 56.542 54.840 -0.069 0.000 0.753 144 L CB -0.329 41.593 42.059 -0.228 0.000 0.890 144 L HN 0.211 nan 8.230 nan 0.000 0.432 145 F N -1.454 118.551 119.950 0.091 0.000 2.171 145 F HA -0.302 4.123 4.527 -0.171 0.000 0.300 145 F C 2.292 178.154 175.800 0.104 0.000 1.090 145 F CA 1.322 59.371 58.000 0.082 0.000 1.293 145 F CB -0.334 38.709 39.000 0.072 0.000 1.013 145 F HN 0.069 nan 8.300 nan 0.000 0.486 146 F N 0.874 120.940 119.950 0.193 0.000 2.161 146 F HA -0.271 4.154 4.527 -0.170 0.000 0.300 146 F C 2.312 178.155 175.800 0.072 0.000 1.089 146 F CA 1.998 60.063 58.000 0.107 0.000 1.282 146 F CB -0.584 38.459 39.000 0.072 0.000 1.010 146 F HN -0.194 nan 8.300 nan 0.000 0.485 147 T N 0.206 114.984 114.554 0.373 0.000 2.737 147 T HA -0.130 4.118 4.350 -0.170 0.000 0.265 147 T C 1.916 176.682 174.700 0.110 0.000 1.038 147 T CA 1.452 63.691 62.100 0.233 0.000 1.144 147 T CB -0.234 68.720 68.868 0.143 0.000 0.866 147 T HN 0.231 nan 8.240 nan 0.000 0.434 148 R N 0.456 121.016 120.500 0.100 0.000 2.236 148 R HA 0.284 4.522 4.340 -0.170 0.000 0.208 148 R C 0.747 177.090 176.300 0.072 0.000 1.036 148 R CA 0.355 56.501 56.100 0.078 0.000 1.001 148 R CB 0.215 30.561 30.300 0.075 0.000 0.896 148 R HN 0.451 nan 8.270 nan 0.000 0.464 149 G N -0.107 108.728 108.800 0.058 0.000 3.187 149 G HA2 -0.042 3.816 3.960 -0.170 0.000 0.682 149 G HA3 -0.042 3.816 3.960 -0.170 0.000 0.682 149 G C -0.653 174.269 174.900 0.037 0.000 1.266 149 G CA -0.366 44.735 45.100 0.002 0.000 0.902 149 G HN 0.080 nan 8.290 nan 0.000 0.589 150 T N 0.119 114.649 114.554 -0.041 0.000 2.663 150 T HA 0.892 5.140 4.350 -0.170 0.000 0.305 150 T C 0.559 175.207 174.700 -0.086 0.000 1.660 150 T CA 0.772 62.844 62.100 -0.047 0.000 0.976 150 T CB 1.092 69.955 68.868 -0.009 0.000 1.705 150 T HN 2.132 nan 8.240 nan 0.000 0.494 151 G N 0.075 108.820 108.800 -0.091 0.000 3.251 151 G HA2 0.579 4.437 3.960 -0.170 0.000 0.248 151 G HA3 0.579 4.437 3.960 -0.170 0.000 0.248 151 G C 0.865 175.724 174.900 -0.069 0.000 1.320 151 G CA -0.592 44.467 45.100 -0.069 0.000 0.982 151 G HN 0.764 nan 8.290 nan 0.000 0.575 152 L N -0.395 120.800 121.223 -0.045 0.000 2.051 152 L HA -0.186 4.052 4.340 -0.170 0.000 0.214 152 L C 2.522 179.351 176.870 -0.068 0.000 1.076 152 L CA 1.931 56.750 54.840 -0.036 0.000 0.758 152 L CB -0.360 41.688 42.059 -0.019 0.000 0.890 152 L HN 0.559 nan 8.230 nan 0.000 0.433 153 D N -0.286 120.049 120.400 -0.108 0.000 2.103 153 D HA -0.196 4.342 4.640 -0.170 0.000 0.190 153 D C 2.088 178.232 176.300 -0.260 0.000 0.997 153 D CA 1.680 55.584 54.000 -0.161 0.000 0.833 153 D CB -0.375 40.316 40.800 -0.183 0.000 0.961 153 D HN 0.374 nan 8.370 nan 0.000 0.447 154 G N 0.337 108.876 108.800 -0.435 0.000 2.469 154 G HA2 -0.255 3.603 3.960 -0.170 0.000 0.220 154 G HA3 -0.255 3.603 3.960 -0.170 0.000 0.220 154 G C 1.554 176.408 174.900 -0.075 0.000 1.136 154 G CA 0.627 45.297 45.100 -0.716 0.000 0.759 154 G HN 0.223 nan 8.290 nan 0.000 0.562 155 L N -0.033 121.196 121.223 0.009 0.000 2.083 155 L HA 0.007 4.245 4.340 -0.170 0.000 0.209 155 L C 2.815 179.754 176.870 0.116 0.000 1.083 155 L CA 0.646 55.566 54.840 0.132 0.000 0.752 155 L CB -0.350 41.773 42.059 0.106 0.000 0.899 155 L HN 0.207 nan 8.230 nan 0.000 0.433 156 I N -0.675 119.909 120.570 0.023 0.000 2.353 156 I HA -0.064 4.004 4.170 -0.170 0.000 0.248 156 I C 1.547 177.665 176.117 0.002 0.000 1.119 156 I CA 0.741 62.036 61.300 -0.009 0.000 1.417 156 I CB -0.719 37.263 38.000 -0.031 0.000 1.078 156 I HN 0.447 nan 8.210 nan 0.000 0.421 157 G N 1.267 110.090 108.800 0.038 0.000 2.593 157 G HA2 -0.293 3.565 3.960 -0.170 0.000 0.237 157 G HA3 -0.293 3.565 3.960 -0.170 0.000 0.237 157 G C -0.062 174.841 174.900 0.006 0.000 1.312 157 G CA -0.053 45.076 45.100 0.049 0.000 0.896 157 G HN 0.338 nan 8.290 nan 0.000 0.574 158 F N -0.489 119.537 119.950 0.125 0.000 2.435 158 F HA 0.784 5.208 4.527 -0.171 0.000 0.316 158 F C 0.755 176.640 175.800 0.142 0.000 1.220 158 F CA -1.298 56.744 58.000 0.071 0.000 1.241 158 F CB 0.261 39.238 39.000 -0.039 0.000 1.234 158 F HN 0.477 nan 8.300 nan 0.000 0.569 159 L N 1.658 123.068 121.223 0.312 0.000 2.334 159 L HA 0.355 4.593 4.340 -0.170 0.000 0.272 159 L C -1.416 175.491 176.870 0.061 0.000 1.020 159 L CA -2.070 52.817 54.840 0.077 0.000 0.812 159 L CB 2.098 44.140 42.059 -0.028 0.000 1.264 159 L HN 0.431 nan 8.230 nan 0.000 0.439 160 P HA -0.137 nan 4.420 nan 0.000 0.225 160 P C -0.088 177.102 177.300 -0.184 0.000 1.148 160 P CA 1.209 64.133 63.100 -0.294 0.000 0.779 160 P CB 0.325 31.600 31.700 -0.708 0.000 0.780 161 K N 0.260 120.555 120.400 -0.174 0.000 2.690 161 K HA 0.274 4.492 4.320 -0.170 0.000 0.243 161 K C -1.322 175.223 176.600 -0.091 0.000 0.982 161 K CA -0.306 55.891 56.287 -0.151 0.000 0.955 161 K CB 1.380 33.763 32.500 -0.195 0.000 1.185 161 K HN -0.248 nan 8.250 nan 0.000 0.467 162 E N 3.913 124.080 120.200 -0.054 0.000 2.235 162 E HA 0.127 4.375 4.350 -0.170 0.000 0.252 162 E C -0.658 175.934 176.600 -0.012 0.000 0.886 162 E CA -0.294 56.092 56.400 -0.023 0.000 0.767 162 E CB 1.213 30.916 29.700 0.006 0.000 1.205 162 E HN 0.718 nan 8.360 nan 0.000 0.421 163 E N -0.113 120.078 120.200 -0.014 0.000 3.374 163 E HA -0.344 3.904 4.350 -0.170 0.000 0.375 163 E C 0.968 177.565 176.600 -0.005 0.000 1.535 163 E CA 1.341 57.739 56.400 -0.004 0.000 1.664 163 E CB -0.737 28.974 29.700 0.018 0.000 1.707 163 E HN 0.337 nan 8.360 nan 0.000 0.469 164 V N 1.132 121.056 119.914 0.017 0.000 3.026 164 V HA -0.098 3.920 4.120 -0.170 0.000 0.265 164 V C 1.044 177.150 176.094 0.020 0.000 1.121 164 V CA 1.342 63.656 62.300 0.023 0.000 1.142 164 V CB -0.403 31.444 31.823 0.039 0.000 0.730 164 V HN 0.140 nan 8.190 nan 0.000 0.503 165 I N 0.049 120.624 120.570 0.009 0.000 2.392 165 I HA 0.440 4.508 4.170 -0.170 0.000 0.295 165 I C 0.120 176.201 176.117 -0.060 0.000 0.985 165 I CA -0.550 60.742 61.300 -0.013 0.000 1.221 165 I CB 1.421 39.413 38.000 -0.013 0.000 1.366 165 I HN -0.015 nan 8.210 nan 0.000 0.467 166 R N 4.904 125.359 120.500 -0.075 0.000 2.534 166 R HA 0.484 4.722 4.340 -0.170 0.000 0.301 166 R C -1.030 175.216 176.300 -0.091 0.000 0.961 166 R CA -0.748 55.260 56.100 -0.152 0.000 0.871 166 R CB 1.394 31.544 30.300 -0.249 0.000 1.170 166 R HN 0.464 nan 8.270 nan 0.000 0.446 167 R N 4.700 125.151 120.500 -0.082 0.000 2.564 167 R HA 0.252 4.490 4.340 -0.170 0.000 0.282 167 R C -2.017 174.305 176.300 0.037 0.000 1.573 167 R CA -1.582 54.527 56.100 0.016 0.000 1.588 167 R CB 1.395 31.763 30.300 0.112 0.000 1.154 167 R HN 0.382 nan 8.270 nan 0.000 0.606 168 P HA -0.152 nan 4.420 nan 0.000 0.220 168 P C 0.585 177.966 177.300 0.135 0.000 1.144 168 P CA 1.154 64.297 63.100 0.072 0.000 0.800 168 P CB 0.295 32.103 31.700 0.182 0.000 0.772 169 L N -3.504 117.813 121.223 0.156 0.000 2.628 169 L HA 0.129 4.367 4.340 -0.170 0.000 0.229 169 L C 1.941 178.969 176.870 0.265 0.000 1.137 169 L CA -0.228 54.727 54.840 0.191 0.000 0.909 169 L CB -0.660 41.499 42.059 0.166 0.000 1.137 169 L HN -0.087 nan 8.230 nan 0.000 0.470 170 Y N 0.602 120.974 120.300 0.119 0.000 2.132 170 Y HA -0.399 4.046 4.550 -0.175 0.000 0.280 170 Y C 2.014 178.040 175.900 0.210 0.000 1.193 170 Y CA 2.116 60.308 58.100 0.154 0.000 1.157 170 Y CB -0.286 38.153 38.460 -0.035 0.000 0.966 170 Y HN 0.204 nan 8.280 nan 0.000 0.511 171 Y N -1.359 119.105 120.300 0.274 0.000 2.517 171 Y HA 0.088 4.533 4.550 -0.175 0.000 0.281 171 Y C 0.783 176.733 175.900 0.084 0.000 1.125 171 Y CA -0.410 57.782 58.100 0.152 0.000 1.283 171 Y CB 0.274 38.843 38.460 0.182 0.000 1.042 171 Y HN -0.230 nan 8.280 nan 0.000 0.547 172 V N 2.274 122.339 119.914 0.252 0.000 2.686 172 V HA 0.008 4.026 4.120 -0.170 0.000 0.295 172 V C 0.063 176.187 176.094 0.051 0.000 1.055 172 V CA -0.656 61.726 62.300 0.135 0.000 1.050 172 V CB 1.064 32.954 31.823 0.110 0.000 0.984 172 V HN 0.128 nan 8.190 nan 0.000 0.482 173 K N 2.897 123.284 120.400 -0.022 0.000 2.098 173 K HA 0.362 4.580 4.320 -0.170 0.000 0.257 173 K C 1.072 177.521 176.600 -0.252 0.000 0.999 173 K CA -0.683 55.530 56.287 -0.123 0.000 0.924 173 K CB 1.299 33.751 32.500 -0.081 0.000 1.028 173 K HN 0.513 nan 8.250 nan 0.000 0.466 174 R N 0.933 121.168 120.500 -0.441 0.000 2.148 174 R HA -0.117 4.121 4.340 -0.170 0.000 0.227 174 R C 1.461 177.629 176.300 -0.221 0.000 1.103 174 R CA 1.807 57.621 56.100 -0.476 0.000 0.983 174 R CB -0.002 29.993 30.300 -0.509 0.000 0.874 174 R HN 0.628 nan 8.270 nan 0.000 0.451 175 S N 0.957 116.563 115.700 -0.156 0.000 2.356 175 S HA -0.166 4.202 4.470 -0.170 0.000 0.223 175 S C 1.567 176.135 174.600 -0.054 0.000 1.032 175 S CA 1.674 59.822 58.200 -0.086 0.000 1.005 175 S CB -0.256 62.906 63.200 -0.063 0.000 0.867 175 S HN 0.509 nan 8.310 nan 0.000 0.449 176 E N 1.022 121.193 120.200 -0.048 0.000 2.106 176 E HA -0.044 4.204 4.350 -0.170 0.000 0.192 176 E C 2.033 178.655 176.600 0.036 0.000 0.984 176 E CA 0.915 57.318 56.400 0.005 0.000 0.806 176 E CB -0.377 29.331 29.700 0.013 0.000 0.750 176 E HN 0.464 nan 8.360 nan 0.000 0.458 177 I N 1.557 122.104 120.570 -0.038 0.000 2.127 177 I HA -0.307 3.761 4.170 -0.170 0.000 0.241 177 I C 2.324 178.418 176.117 -0.039 0.000 1.075 177 I CA 1.476 62.739 61.300 -0.061 0.000 1.334 177 I CB -0.302 37.628 38.000 -0.116 0.000 1.040 177 I HN 0.107 nan 8.210 nan 0.000 0.405 178 E N 0.675 120.813 120.200 -0.102 0.000 2.038 178 E HA -0.265 3.983 4.350 -0.170 0.000 0.195 178 E C 2.112 178.715 176.600 0.006 0.000 1.000 178 E CA 1.507 57.824 56.400 -0.137 0.000 0.803 178 E CB -0.211 29.413 29.700 -0.126 0.000 0.750 178 E HN 0.505 nan 8.360 nan 0.000 0.448 179 E N 0.164 120.395 120.200 0.052 0.000 2.097 179 E HA -0.251 3.997 4.350 -0.170 0.000 0.196 179 E C 1.914 178.626 176.600 0.187 0.000 1.000 179 E CA 1.257 57.718 56.400 0.102 0.000 0.804 179 E CB -0.276 29.457 29.700 0.055 0.000 0.740 179 E HN 0.329 nan 8.360 nan 0.000 0.454 180 Y N 1.167 121.503 120.300 0.059 0.000 2.081 180 Y HA -0.338 4.317 4.550 0.175 0.000 0.280 180 Y C 2.306 178.319 175.900 0.189 0.000 1.163 180 Y CA 1.763 59.938 58.100 0.125 0.000 1.135 180 Y CB -0.296 38.209 38.460 0.076 0.000 0.970 180 Y HN 0.035 nan 8.280 nan 0.000 0.498 181 A N 0.339 123.397 122.820 0.397 0.000 1.841 181 A HA -0.271 3.947 4.320 -0.170 0.000 0.216 181 A C 2.106 179.897 177.584 0.346 0.000 1.199 181 A CA 2.350 54.587 52.037 0.333 0.000 0.621 181 A CB -0.808 18.177 19.000 -0.024 0.000 0.835 181 A HN 0.489 nan 8.150 nan 0.000 0.445 182 K N -1.249 119.338 120.400 0.312 0.000 2.044 182 K HA -0.166 4.052 4.320 -0.170 0.000 0.210 182 K C 1.640 178.370 176.600 0.216 0.000 1.049 182 K CA 1.715 58.181 56.287 0.299 0.000 0.927 182 K CB -0.539 32.113 32.500 0.252 0.000 0.713 182 K HN 0.475 nan 8.250 nan 0.000 0.443 183 F N 1.758 121.743 119.950 0.059 0.000 2.154 183 F HA -0.215 4.193 4.527 -0.198 0.000 0.301 183 F C 1.096 176.882 175.800 -0.024 0.000 1.087 183 F CA 1.573 59.567 58.000 -0.009 0.000 1.274 183 F CB 0.184 39.138 39.000 -0.078 0.000 1.009 183 F HN -0.105 nan 8.300 nan 0.000 0.485 184 K N -0.024 120.327 120.400 -0.081 0.000 2.397 184 K HA 0.264 4.482 4.320 -0.170 0.000 0.202 184 K C 1.070 177.666 176.600 -0.007 0.000 1.022 184 K CA 0.620 56.821 56.287 -0.143 0.000 1.141 184 K CB -0.162 32.309 32.500 -0.049 0.000 0.857 184 K HN 0.303 nan 8.250 nan 0.000 0.514 185 G N 2.631 111.464 108.800 0.054 0.000 2.366 185 G HA2 -0.264 3.594 3.960 -0.170 0.000 0.299 185 G HA3 -0.264 3.594 3.960 -0.170 0.000 0.299 185 G C 0.016 175.018 174.900 0.169 0.000 1.020 185 G CA 0.225 45.383 45.100 0.097 0.000 1.026 185 G HN 0.214 nan 8.290 nan 0.000 0.512 186 L N -1.119 120.293 121.223 0.315 0.000 2.399 186 L HA 0.658 4.896 4.340 -0.170 0.000 0.265 186 L C 1.277 178.421 176.870 0.457 0.000 1.089 186 L CA -1.060 54.026 54.840 0.410 0.000 0.802 186 L CB 0.837 43.207 42.059 0.518 0.000 1.180 186 L HN 0.194 nan 8.230 nan 0.000 0.454 187 R N 0.404 121.165 120.500 0.434 0.000 2.700 187 R HA 0.691 4.930 4.340 -0.170 0.000 0.253 187 R C -1.464 175.151 176.300 0.524 0.000 1.091 187 R CA -0.533 55.679 56.100 0.186 0.000 1.104 187 R CB 1.711 32.158 30.300 0.245 0.000 1.202 187 R HN 0.730 nan 8.270 nan 0.000 0.532 188 W N -1.621 119.640 121.300 -0.065 0.000 3.002 188 W HA 0.361 4.933 4.660 -0.147 0.000 0.346 188 W C -1.500 174.576 176.519 -0.738 0.000 1.158 188 W CA -1.205 55.920 57.345 -0.367 0.000 1.150 188 W CB -0.269 29.139 29.460 -0.088 0.000 1.446 188 W HN 0.405 nan 8.180 nan 0.000 0.564 189 V N 0.445 120.093 119.914 -0.443 0.000 2.686 189 V HA 0.641 4.659 4.120 -0.170 0.000 0.295 189 V C 0.163 176.289 176.094 0.054 0.000 1.057 189 V CA -0.757 61.340 62.300 -0.338 0.000 1.012 189 V CB 0.973 32.636 31.823 -0.267 0.000 1.006 189 V HN 0.637 nan 8.190 nan 0.000 0.477 190 E N 2.126 122.331 120.200 0.009 0.000 2.384 190 E HA 0.232 4.480 4.350 -0.170 0.000 0.266 190 E C -0.399 176.266 176.600 0.109 0.000 1.012 190 E CA -0.143 56.328 56.400 0.119 0.000 0.901 190 E CB 0.031 29.768 29.700 0.061 0.000 0.967 190 E HN 0.918 nan 8.360 nan 0.000 0.435 191 D N 1.828 122.299 120.400 0.119 0.000 2.383 191 D HA -0.009 4.530 4.640 -0.170 0.000 0.252 191 D C -0.219 176.120 176.300 0.066 0.000 1.166 191 D CA 0.066 54.111 54.000 0.074 0.000 0.879 191 D CB 0.636 41.474 40.800 0.064 0.000 1.164 191 D HN 0.541 nan 8.370 nan 0.000 0.462 192 E N 1.375 121.626 120.200 0.085 0.000 2.548 192 E HA 0.006 4.254 4.350 -0.170 0.000 0.206 192 E C 1.275 177.911 176.600 0.060 0.000 1.005 192 E CA 0.054 56.534 56.400 0.132 0.000 0.951 192 E CB 0.441 30.264 29.700 0.204 0.000 1.035 192 E HN 0.705 nan 8.360 nan 0.000 0.470 193 T N -1.295 113.283 114.554 0.040 0.000 2.962 193 T HA -0.178 4.070 4.350 -0.170 0.000 0.270 193 T C 1.375 176.039 174.700 -0.061 0.000 1.088 193 T CA 1.298 63.446 62.100 0.081 0.000 1.127 193 T CB -0.602 68.382 68.868 0.192 0.000 0.883 193 T HN 0.297 nan 8.240 nan 0.000 0.493 194 N N -0.312 118.094 118.700 -0.491 0.000 2.571 194 N HA -0.030 4.608 4.740 -0.170 0.000 0.189 194 N C 0.709 175.801 175.510 -0.697 0.000 1.154 194 N CA 0.284 52.722 53.050 -1.020 0.000 0.907 194 N CB -0.498 37.242 38.487 -1.244 0.000 0.977 194 N HN 0.546 nan 8.380 nan 0.000 0.449 195 Y N 0.031 120.266 120.300 -0.108 0.000 2.531 195 Y HA 0.327 4.775 4.550 -0.170 0.000 0.249 195 Y C -0.117 175.769 175.900 -0.023 0.000 1.168 195 Y CA -0.600 57.465 58.100 -0.059 0.000 1.226 195 Y CB 0.655 39.090 38.460 -0.042 0.000 1.177 195 Y HN 0.108 nan 8.280 nan 0.000 0.527 196 E N 0.136 120.382 120.200 0.076 0.000 3.898 196 E HA 0.174 4.422 4.350 -0.170 0.000 0.219 196 E C 0.234 176.870 176.600 0.059 0.000 1.207 196 E CA -0.020 56.424 56.400 0.074 0.000 1.240 196 E CB 0.946 30.694 29.700 0.079 0.000 1.239 196 E HN 0.118 nan 8.360 nan 0.000 0.422 197 V N 0.450 120.393 119.914 0.049 0.000 3.380 197 V HA -0.148 3.870 4.120 -0.170 0.000 0.268 197 V C 1.840 177.956 176.094 0.037 0.000 1.168 197 V CA 1.305 63.634 62.300 0.048 0.000 1.156 197 V CB -0.000 31.846 31.823 0.038 0.000 0.785 197 V HN 0.429 nan 8.190 nan 0.000 0.487 198 S N 0.067 115.788 115.700 0.035 0.000 2.400 198 S HA 0.002 4.371 4.470 -0.170 0.000 0.232 198 S C 0.954 175.569 174.600 0.024 0.000 1.025 198 S CA 0.799 59.015 58.200 0.028 0.000 0.993 198 S CB -0.248 62.968 63.200 0.028 0.000 0.808 198 S HN 0.495 nan 8.310 nan 0.000 0.478 199 I N 2.990 123.578 120.570 0.030 0.000 2.505 199 I HA 0.062 4.130 4.170 -0.170 0.000 0.287 199 I C -1.619 174.506 176.117 0.013 0.000 1.104 199 I CA -1.736 59.578 61.300 0.024 0.000 1.387 199 I CB 0.875 38.895 38.000 0.034 0.000 1.404 199 I HN 0.016 nan 8.210 nan 0.000 0.528 200 P HA -0.258 nan 4.420 nan 0.000 0.217 200 P C 1.639 178.923 177.300 -0.027 0.000 1.162 200 P CA 1.245 64.336 63.100 -0.015 0.000 0.901 200 P CB 0.080 31.764 31.700 -0.027 0.000 0.793 201 R N 0.362 120.839 120.500 -0.038 0.000 2.133 201 R HA -0.210 4.028 4.340 -0.170 0.000 0.245 201 R C 1.871 178.145 176.300 -0.043 0.000 1.137 201 R CA 2.440 58.509 56.100 -0.051 0.000 0.947 201 R CB -1.806 28.469 30.300 -0.041 0.000 0.865 201 R HN 0.269 nan 8.270 nan 0.000 0.437 202 N N -0.611 118.086 118.700 -0.005 0.000 2.166 202 N HA -0.180 4.458 4.740 -0.170 0.000 0.186 202 N C 1.877 177.414 175.510 0.044 0.000 1.019 202 N CA 1.160 54.234 53.050 0.039 0.000 0.856 202 N CB -0.207 38.340 38.487 0.101 0.000 0.993 202 N HN 0.243 nan 8.380 nan 0.000 0.426 203 R N 1.040 121.555 120.500 0.025 0.000 2.081 203 R HA -0.084 4.154 4.340 -0.170 0.000 0.235 203 R C 1.961 178.254 176.300 -0.011 0.000 1.131 203 R CA 1.038 57.152 56.100 0.022 0.000 0.960 203 R CB -0.053 30.253 30.300 0.011 0.000 0.856 203 R HN 0.146 nan 8.270 nan 0.000 0.436 204 I N 0.979 121.523 120.570 -0.043 0.000 2.127 204 I HA -0.292 3.776 4.170 -0.170 0.000 0.241 204 I C 2.615 178.665 176.117 -0.111 0.000 1.075 204 I CA 1.509 62.764 61.300 -0.074 0.000 1.334 204 I CB -1.213 36.734 38.000 -0.088 0.000 1.040 204 I HN 0.323 nan 8.210 nan 0.000 0.405 205 R N 0.118 120.522 120.500 -0.159 0.000 2.083 205 R HA -0.182 4.057 4.340 -0.170 0.000 0.237 205 R C 1.983 178.075 176.300 -0.346 0.000 1.137 205 R CA 1.584 57.505 56.100 -0.297 0.000 0.951 205 R CB -0.124 29.907 30.300 -0.447 0.000 0.851 205 R HN 0.442 nan 8.270 nan 0.000 0.434 206 H N -1.564 117.474 119.070 -0.054 0.000 2.586 206 H HA 0.178 4.631 4.556 -0.172 0.000 0.273 206 H C 1.048 176.346 175.328 -0.051 0.000 0.997 206 H CA 0.331 56.343 56.048 -0.059 0.000 1.177 206 H CB 0.907 30.625 29.762 -0.073 0.000 1.471 206 H HN 0.173 nan 8.280 nan 0.000 0.538 207 R N -0.625 119.898 120.500 0.038 0.000 2.576 207 R HA 0.147 4.385 4.340 -0.170 0.000 0.237 207 R C 1.205 177.494 176.300 -0.018 0.000 0.917 207 R CA 0.275 56.384 56.100 0.015 0.000 1.002 207 R CB 0.817 31.127 30.300 0.017 0.000 1.428 207 R HN -0.056 nan 8.270 nan 0.000 0.603 208 V N -0.197 119.692 119.914 -0.042 0.000 2.721 208 V HA 0.058 4.076 4.120 -0.170 0.000 0.236 208 V C 1.666 177.710 176.094 -0.083 0.000 1.116 208 V CA 0.643 62.906 62.300 -0.063 0.000 1.148 208 V CB -0.126 31.652 31.823 -0.074 0.000 0.886 208 V HN 0.029 nan 8.190 nan 0.000 0.490 209 I N 0.940 121.446 120.570 -0.105 0.000 2.113 209 I HA -0.186 3.882 4.170 -0.170 0.000 0.242 209 I C -0.306 175.759 176.117 -0.087 0.000 1.064 209 I CA 2.316 63.545 61.300 -0.118 0.000 1.320 209 I CB -1.709 36.205 38.000 -0.143 0.000 1.028 209 I HN 0.310 nan 8.210 nan 0.000 0.406 210 P HA -0.195 nan 4.420 nan 0.000 0.216 210 P C 1.540 178.816 177.300 -0.040 0.000 1.154 210 P CA 1.461 64.535 63.100 -0.043 0.000 0.865 210 P CB -0.060 31.627 31.700 -0.021 0.000 0.789 211 E N -0.689 119.485 120.200 -0.042 0.000 2.072 211 E HA -0.094 4.154 4.350 -0.170 0.000 0.191 211 E C 2.079 178.650 176.600 -0.048 0.000 0.985 211 E CA 1.029 57.406 56.400 -0.039 0.000 0.801 211 E CB -0.729 28.947 29.700 -0.039 0.000 0.750 211 E HN 0.337 nan 8.360 nan 0.000 0.452 212 L N 0.531 121.715 121.223 -0.064 0.000 2.217 212 L HA -0.071 4.167 4.340 -0.170 0.000 0.211 212 L C 2.145 178.980 176.870 -0.059 0.000 1.107 212 L CA 0.807 55.605 54.840 -0.071 0.000 0.783 212 L CB -0.238 41.762 42.059 -0.098 0.000 0.919 212 L HN -0.032 nan 8.230 nan 0.000 0.442 213 K N 0.258 120.623 120.400 -0.057 0.000 2.486 213 K HA -0.025 4.193 4.320 -0.170 0.000 0.194 213 K C 1.659 178.238 176.600 -0.035 0.000 1.033 213 K CA 0.431 56.689 56.287 -0.048 0.000 1.004 213 K CB 0.061 32.531 32.500 -0.050 0.000 0.798 213 K HN 0.266 nan 8.250 nan 0.000 0.495 214 R N 0.201 120.681 120.500 -0.033 0.000 2.317 214 R HA 0.199 4.438 4.340 -0.170 0.000 0.208 214 R C 1.501 177.786 176.300 -0.024 0.000 0.914 214 R CA 0.235 56.320 56.100 -0.025 0.000 1.060 214 R CB 0.256 30.543 30.300 -0.022 0.000 1.015 214 R HN 0.162 nan 8.270 nan 0.000 0.498 215 I N -1.039 119.514 120.570 -0.029 0.000 3.718 215 I HA 0.061 4.129 4.170 -0.170 0.000 0.297 215 I C 0.104 176.207 176.117 -0.024 0.000 1.220 215 I CA 0.056 61.341 61.300 -0.026 0.000 1.381 215 I CB 0.486 38.467 38.000 -0.032 0.000 1.238 215 I HN -0.012 nan 8.210 nan 0.000 0.448 216 N N 1.163 119.847 118.700 -0.027 0.000 2.594 216 N HA 0.058 4.696 4.740 -0.170 0.000 0.280 216 N C 0.307 175.802 175.510 -0.025 0.000 1.156 216 N CA -0.262 52.775 53.050 -0.022 0.000 0.831 216 N CB 1.081 39.557 38.487 -0.019 0.000 1.379 216 N HN 0.221 nan 8.380 nan 0.000 0.536 217 E N 1.583 121.770 120.200 -0.022 0.000 2.338 217 E HA -0.091 4.157 4.350 -0.170 0.000 0.197 217 E C -0.285 176.302 176.600 -0.023 0.000 1.007 217 E CA 1.079 57.465 56.400 -0.024 0.000 0.849 217 E CB -0.231 29.457 29.700 -0.020 0.000 0.774 217 E HN 0.502 nan 8.360 nan 0.000 0.506 218 N N 0.383 119.073 118.700 -0.017 0.000 2.458 218 N HA 0.112 4.750 4.740 -0.170 0.000 0.274 218 N C 0.462 175.972 175.510 0.000 0.000 1.242 218 N CA -0.270 52.774 53.050 -0.011 0.000 0.904 218 N CB 0.686 39.168 38.487 -0.010 0.000 1.206 218 N HN 0.034 nan 8.380 nan 0.000 0.510 219 L N 0.796 122.013 121.223 -0.009 0.000 2.013 219 L HA -0.180 4.058 4.340 -0.170 0.000 0.212 219 L C 1.611 178.515 176.870 0.055 0.000 1.073 219 L CA 2.041 56.883 54.840 0.002 0.000 0.753 219 L CB -0.238 41.792 42.059 -0.048 0.000 0.890 219 L HN 0.181 nan 8.230 nan 0.000 0.432 220 E N -0.125 120.094 120.200 0.031 0.000 2.118 220 E HA -0.209 4.039 4.350 -0.170 0.000 0.195 220 E C 1.928 178.604 176.600 0.125 0.000 0.992 220 E CA 1.679 58.133 56.400 0.089 0.000 0.804 220 E CB -0.291 29.422 29.700 0.022 0.000 0.741 220 E HN 0.623 nan 8.360 nan 0.000 0.458 221 D N -0.511 119.921 120.400 0.053 0.000 2.162 221 D HA -0.064 4.475 4.640 -0.170 0.000 0.203 221 D C 1.847 178.156 176.300 0.015 0.000 0.967 221 D CA 1.067 55.077 54.000 0.017 0.000 0.840 221 D CB -0.178 40.617 40.800 -0.009 0.000 0.972 221 D HN 0.121 nan 8.370 nan 0.000 0.482 222 T N 0.946 115.523 114.554 0.039 0.000 2.668 222 T HA -0.139 4.110 4.350 -0.170 0.000 0.262 222 T C 1.689 176.421 174.700 0.053 0.000 1.045 222 T CA 0.692 62.812 62.100 0.033 0.000 1.152 222 T CB -0.471 68.420 68.868 0.039 0.000 0.864 222 T HN 0.082 nan 8.240 nan 0.000 0.419 223 F N 2.052 121.977 119.950 -0.041 0.000 2.085 223 F HA -0.197 4.227 4.527 -0.173 0.000 0.299 223 F C 1.970 177.750 175.800 -0.034 0.000 1.096 223 F CA 1.211 59.186 58.000 -0.042 0.000 1.227 223 F CB -0.882 38.084 39.000 -0.058 0.000 0.983 223 F HN 0.100 nan 8.300 nan 0.000 0.482 224 L N 1.107 122.195 121.223 -0.225 0.000 2.043 224 L HA -0.244 3.994 4.340 -0.170 0.000 0.212 224 L C 2.324 179.054 176.870 -0.233 0.000 1.075 224 L CA 2.068 56.727 54.840 -0.302 0.000 0.752 224 L CB -1.053 40.959 42.059 -0.079 0.000 0.891 224 L HN 0.190 nan 8.230 nan 0.000 0.432 225 K N -1.236 119.079 120.400 -0.142 0.000 2.097 225 K HA -0.217 4.001 4.320 -0.170 0.000 0.206 225 K C 2.121 178.653 176.600 -0.113 0.000 1.049 225 K CA 1.926 58.154 56.287 -0.098 0.000 0.933 225 K CB -0.299 32.164 32.500 -0.061 0.000 0.717 225 K HN 0.438 nan 8.250 nan 0.000 0.442 226 M N 0.697 120.207 119.600 -0.151 0.000 2.099 226 M HA -0.162 4.216 4.480 -0.170 0.000 0.262 226 M C 1.931 178.127 176.300 -0.173 0.000 1.067 226 M CA 1.513 56.737 55.300 -0.126 0.000 1.124 226 M CB 0.040 32.585 32.600 -0.092 0.000 1.353 226 M HN -0.054 nan 8.290 nan 0.000 0.410 227 V N 1.366 121.077 119.914 -0.339 0.000 2.255 227 V HA -0.332 3.686 4.120 -0.170 0.000 0.247 227 V C 2.256 178.274 176.094 -0.127 0.000 1.051 227 V CA 2.201 64.324 62.300 -0.295 0.000 1.018 227 V CB -0.881 30.646 31.823 -0.493 0.000 0.641 227 V HN 0.514 nan 8.190 nan 0.000 0.445 228 K N -0.484 119.860 120.400 -0.093 0.000 2.113 228 K HA -0.167 4.051 4.320 -0.170 0.000 0.208 228 K C 2.023 178.605 176.600 -0.031 0.000 1.047 228 K CA 1.511 57.783 56.287 -0.024 0.000 0.928 228 K CB -0.414 32.083 32.500 -0.006 0.000 0.716 228 K HN 0.352 nan 8.250 nan 0.000 0.446 229 V N 1.820 121.705 119.914 -0.047 0.000 2.283 229 V HA -0.222 3.796 4.120 -0.170 0.000 0.243 229 V C 2.246 178.325 176.094 -0.025 0.000 1.039 229 V CA 1.510 63.790 62.300 -0.034 0.000 1.016 229 V CB -0.405 31.397 31.823 -0.035 0.000 0.650 229 V HN 0.272 nan 8.190 nan 0.000 0.449 230 L N -0.538 120.666 121.223 -0.033 0.000 2.043 230 L HA -0.253 3.985 4.340 -0.170 0.000 0.212 230 L C 2.789 179.653 176.870 -0.009 0.000 1.075 230 L CA 1.859 56.688 54.840 -0.018 0.000 0.752 230 L CB -0.752 41.291 42.059 -0.026 0.000 0.891 230 L HN 0.272 nan 8.230 nan 0.000 0.432 231 R N -0.055 120.434 120.500 -0.018 0.000 2.096 231 R HA -0.197 4.041 4.340 -0.170 0.000 0.240 231 R C 2.444 178.749 176.300 0.009 0.000 1.139 231 R CA 1.602 57.697 56.100 -0.009 0.000 0.952 231 R CB -0.564 29.728 30.300 -0.013 0.000 0.854 231 R HN 0.396 nan 8.270 nan 0.000 0.436 232 A N 1.248 124.073 122.820 0.010 0.000 1.940 232 A HA -0.198 4.020 4.320 -0.170 0.000 0.219 232 A C 1.885 179.504 177.584 0.058 0.000 1.176 232 A CA 1.477 53.529 52.037 0.026 0.000 0.631 232 A CB -0.303 18.702 19.000 0.007 0.000 0.814 232 A HN 0.358 nan 8.150 nan 0.000 0.446 233 E N -0.793 119.434 120.200 0.045 0.000 2.072 233 E HA -0.156 4.092 4.350 -0.170 0.000 0.190 233 E C 2.296 178.962 176.600 0.111 0.000 0.982 233 E CA 0.791 57.239 56.400 0.081 0.000 0.803 233 E CB -0.285 29.439 29.700 0.040 0.000 0.755 233 E HN 0.603 nan 8.360 nan 0.000 0.453 234 R N 1.752 122.286 120.500 0.057 0.000 2.096 234 R HA -0.194 4.044 4.340 -0.170 0.000 0.235 234 R C 2.039 178.363 176.300 0.040 0.000 1.127 234 R CA 1.653 57.774 56.100 0.035 0.000 0.968 234 R CB -0.113 30.189 30.300 0.004 0.000 0.861 234 R HN 0.156 nan 8.270 nan 0.000 0.440 235 E N -0.367 119.864 120.200 0.052 0.000 2.038 235 E HA -0.240 4.008 4.350 -0.170 0.000 0.195 235 E C 1.782 178.428 176.600 0.077 0.000 1.000 235 E CA 1.733 58.163 56.400 0.050 0.000 0.803 235 E CB -0.346 29.387 29.700 0.056 0.000 0.750 235 E HN 0.350 nan 8.360 nan 0.000 0.448 236 F N 0.843 120.785 119.950 -0.013 0.000 2.069 236 F HA -0.185 4.240 4.527 -0.170 0.000 0.298 236 F C 1.950 177.746 175.800 -0.008 0.000 1.113 236 F CA 1.541 59.536 58.000 -0.009 0.000 1.214 236 F CB -0.451 38.545 39.000 -0.008 0.000 0.978 236 F HN 0.039 nan 8.300 nan 0.000 0.474 237 L N 0.261 121.497 121.223 0.023 0.000 1.990 237 L HA -0.281 3.957 4.340 -0.170 0.000 0.213 237 L C 2.480 179.274 176.870 -0.126 0.000 1.072 237 L CA 2.091 56.890 54.840 -0.068 0.000 0.755 237 L CB -0.807 41.269 42.059 0.028 0.000 0.889 237 L HN 0.174 nan 8.230 nan 0.000 0.432 238 E N -0.539 119.614 120.200 -0.078 0.000 2.097 238 E HA -0.292 3.956 4.350 -0.170 0.000 0.196 238 E C 2.130 178.662 176.600 -0.113 0.000 1.000 238 E CA 1.589 57.940 56.400 -0.081 0.000 0.804 238 E CB -0.032 29.635 29.700 -0.055 0.000 0.740 238 E HN 0.473 nan 8.360 nan 0.000 0.454 239 E N 0.352 120.462 120.200 -0.150 0.000 2.028 239 E HA -0.160 4.088 4.350 -0.170 0.000 0.191 239 E C 1.965 178.438 176.600 -0.212 0.000 0.988 239 E CA 0.823 57.124 56.400 -0.164 0.000 0.799 239 E CB 0.178 29.778 29.700 -0.166 0.000 0.755 239 E HN 0.113 nan 8.360 nan 0.000 0.447 240 E N -0.173 119.807 120.200 -0.366 0.000 2.333 240 E HA -0.154 4.094 4.350 -0.170 0.000 0.198 240 E C 1.671 178.173 176.600 -0.163 0.000 1.007 240 E CA 0.840 57.045 56.400 -0.326 0.000 0.845 240 E CB 0.035 29.431 29.700 -0.507 0.000 0.766 240 E HN 0.260 nan 8.360 nan 0.000 0.507 241 A N 0.619 123.360 122.820 -0.131 0.000 2.030 241 A HA -0.071 4.147 4.320 -0.170 0.000 0.215 241 A C 2.054 179.629 177.584 -0.015 0.000 1.164 241 A CA 0.434 52.436 52.037 -0.058 0.000 0.697 241 A CB 0.035 18.999 19.000 -0.061 0.000 0.827 241 A HN 0.038 nan 8.150 nan 0.000 0.457 242 Q N 0.361 120.135 119.800 -0.044 0.000 2.123 242 Q HA -0.097 4.142 4.340 -0.170 0.000 0.199 242 Q C 1.765 177.792 176.000 0.046 0.000 0.966 242 Q CA 1.334 57.133 55.803 -0.006 0.000 0.845 242 Q CB -0.242 28.474 28.738 -0.036 0.000 0.907 242 Q HN 0.682 nan 8.270 nan 0.000 0.439 243 K N 0.495 120.892 120.400 -0.005 0.000 2.026 243 K HA -0.118 4.100 4.320 -0.170 0.000 0.208 243 K C 1.928 178.541 176.600 0.021 0.000 1.048 243 K CA 0.756 57.042 56.287 -0.002 0.000 0.929 243 K CB -0.181 32.294 32.500 -0.042 0.000 0.713 243 K HN 0.021 nan 8.250 nan 0.000 0.439 244 L N 0.445 121.677 121.223 0.016 0.000 2.622 244 L HA -0.075 4.163 4.340 -0.170 0.000 0.233 244 L C 1.623 178.531 176.870 0.062 0.000 1.156 244 L CA 1.231 56.082 54.840 0.018 0.000 0.866 244 L CB -0.408 41.650 42.059 -0.002 0.000 0.980 244 L HN 0.140 nan 8.230 nan 0.000 0.448 245 Y N -0.070 120.209 120.300 -0.036 0.000 2.266 245 Y HA -0.020 4.428 4.550 -0.169 0.000 0.294 245 Y C 2.181 178.077 175.900 -0.007 0.000 1.127 245 Y CA 1.316 59.403 58.100 -0.022 0.000 1.140 245 Y CB 0.101 38.561 38.460 0.001 0.000 1.071 245 Y HN 0.103 nan 8.280 nan 0.000 0.525 246 K N 0.261 120.743 120.400 0.136 0.000 2.442 246 K HA -0.149 4.069 4.320 -0.170 0.000 0.198 246 K C 1.556 178.153 176.600 -0.004 0.000 1.042 246 K CA 1.268 57.587 56.287 0.054 0.000 0.958 246 K CB -0.002 32.547 32.500 0.081 0.000 0.766 246 K HN 0.405 nan 8.250 nan 0.000 0.474 247 E N 0.465 120.657 120.200 -0.014 0.000 2.472 247 E HA -0.021 4.227 4.350 -0.170 0.000 0.196 247 E C 0.682 177.248 176.600 -0.057 0.000 1.033 247 E CA 0.267 56.651 56.400 -0.027 0.000 0.886 247 E CB 0.608 30.297 29.700 -0.019 0.000 0.944 247 E HN 0.060 nan 8.360 nan 0.000 0.492 248 V N -0.190 119.661 119.914 -0.105 0.000 3.294 248 V HA 0.095 4.113 4.120 -0.170 0.000 0.255 248 V C 0.505 176.494 176.094 -0.175 0.000 1.528 248 V CA -0.387 61.833 62.300 -0.135 0.000 1.086 248 V CB 0.822 32.547 31.823 -0.163 0.000 0.906 248 V HN -0.056 nan 8.190 nan 0.000 0.433 249 K N 3.188 123.396 120.400 -0.320 0.000 2.315 249 K HA 0.198 4.416 4.320 -0.170 0.000 0.291 249 K C -0.794 175.730 176.600 -0.126 0.000 1.074 249 K CA 0.247 56.303 56.287 -0.385 0.000 0.936 249 K CB 0.275 32.260 32.500 -0.859 0.000 1.049 249 K HN 0.099 nan 8.250 nan 0.000 0.471 250 K N 2.946 123.349 120.400 0.005 0.000 2.483 250 K HA 0.316 4.534 4.320 -0.170 0.000 0.256 250 K C 0.403 177.000 176.600 -0.004 0.000 0.961 250 K CA -0.192 56.116 56.287 0.034 0.000 0.873 250 K CB 1.314 33.890 32.500 0.127 0.000 1.107 250 K HN 0.900 nan 8.250 nan 0.000 0.432 251 G N 3.861 112.661 108.800 -0.000 0.000 2.531 251 G HA2 -0.382 3.476 3.960 -0.170 0.000 0.274 251 G HA3 -0.382 3.476 3.960 -0.170 0.000 0.274 251 G C 0.459 175.410 174.900 0.084 0.000 1.159 251 G CA 0.432 45.533 45.100 0.001 0.000 0.969 251 G HN 0.597 nan 8.290 nan 0.000 0.554 252 N N 0.098 118.858 118.700 0.099 0.000 2.279 252 N HA 0.408 5.046 4.740 -0.170 0.000 0.226 252 N C 0.054 175.800 175.510 0.394 0.000 1.126 252 N CA 0.587 53.767 53.050 0.217 0.000 0.846 252 N CB -0.047 38.520 38.487 0.133 0.000 1.050 252 N HN 0.753 nan 8.380 nan 0.000 0.502 253 c N -0.683 118.093 118.600 0.293 0.000 2.913 253 c HA 0.604 5.072 4.570 -0.170 0.000 0.322 253 c C -0.270 173.906 174.090 0.143 0.000 1.292 253 c CA -0.953 55.552 56.329 0.294 0.000 1.649 253 c CB 0.997 43.568 42.510 0.102 0.000 2.139 253 c HN 0.140 nan 8.230 nan 0.000 0.475 254 L N 1.000 122.273 121.223 0.083 0.000 2.343 254 L HA 0.689 4.927 4.340 -0.170 0.000 0.264 254 L C -0.662 176.260 176.870 0.087 0.000 1.050 254 L CA 0.166 54.918 54.840 -0.146 0.000 0.956 254 L CB 0.902 42.713 42.059 -0.413 0.000 1.576 254 L HN 0.733 nan 8.230 nan 0.000 0.521 255 D N -1.115 119.160 120.400 -0.209 0.000 2.328 255 D HA 0.216 4.754 4.640 -0.170 0.000 0.243 255 D C 0.497 176.576 176.300 -0.370 0.000 1.324 255 D CA -0.199 53.495 54.000 -0.510 0.000 0.966 255 D CB 1.094 41.583 40.800 -0.519 0.000 1.324 255 D HN 0.120 nan 8.370 nan 0.000 0.549 256 V N 3.445 123.163 119.914 -0.326 0.000 2.469 256 V HA -0.210 3.809 4.120 -0.170 0.000 0.251 256 V C 2.282 178.250 176.094 -0.210 0.000 1.064 256 V CA 1.645 63.811 62.300 -0.224 0.000 1.066 256 V CB -0.222 31.503 31.823 -0.164 0.000 0.667 256 V HN 0.362 nan 8.190 nan 0.000 0.461 257 K N 0.343 120.587 120.400 -0.260 0.000 2.097 257 K HA -0.161 4.057 4.320 -0.170 0.000 0.205 257 K C 2.121 178.618 176.600 -0.172 0.000 1.050 257 K CA 1.597 57.764 56.287 -0.201 0.000 0.938 257 K CB -0.226 32.140 32.500 -0.222 0.000 0.718 257 K HN 0.426 nan 8.250 nan 0.000 0.442 258 K N -0.172 120.106 120.400 -0.204 0.000 2.029 258 K HA 0.030 4.248 4.320 -0.170 0.000 0.205 258 K C 2.056 178.580 176.600 -0.126 0.000 1.042 258 K CA 0.821 57.016 56.287 -0.155 0.000 0.949 258 K CB -0.233 32.168 32.500 -0.165 0.000 0.740 258 K HN 0.125 nan 8.250 nan 0.000 0.442 259 L N 1.671 122.808 121.223 -0.143 0.000 2.079 259 L HA -0.216 4.022 4.340 -0.170 0.000 0.210 259 L C 2.580 179.395 176.870 -0.092 0.000 1.081 259 L CA 1.453 56.225 54.840 -0.114 0.000 0.752 259 L CB -0.311 41.666 42.059 -0.135 0.000 0.896 259 L HN 0.306 nan 8.230 nan 0.000 0.433 260 K N 0.272 120.610 120.400 -0.102 0.000 2.089 260 K HA -0.260 3.959 4.320 -0.170 0.000 0.210 260 K C 1.579 178.141 176.600 -0.063 0.000 1.048 260 K CA 2.021 58.259 56.287 -0.081 0.000 0.926 260 K CB -0.069 32.378 32.500 -0.089 0.000 0.714 260 K HN 0.464 nan 8.250 nan 0.000 0.448 261 E N 0.213 120.374 120.200 -0.064 0.000 2.511 261 E HA -0.037 4.211 4.350 -0.170 0.000 0.196 261 E C -0.002 176.575 176.600 -0.038 0.000 1.066 261 E CA 0.237 56.608 56.400 -0.048 0.000 0.871 261 E CB 0.356 30.026 29.700 -0.050 0.000 0.863 261 E HN 0.124 nan 8.360 nan 0.000 0.520 262 K N 1.001 121.376 120.400 -0.041 0.000 2.098 262 K HA 0.291 4.510 4.320 -0.170 0.000 0.244 262 K C -2.426 174.162 176.600 -0.019 0.000 1.014 262 K CA -2.335 53.934 56.287 -0.030 0.000 0.917 262 K CB -0.246 32.233 32.500 -0.036 0.000 1.072 262 K HN -0.209 nan 8.250 nan 0.000 0.477 263 P HA 0.096 nan 4.420 nan 0.000 0.271 263 P C 1.040 178.341 177.300 0.001 0.000 1.220 263 P CA -0.016 63.085 63.100 0.002 0.000 0.768 263 P CB 0.510 32.218 31.700 0.013 0.000 0.848 264 L N 3.420 124.646 121.223 0.005 0.000 2.051 264 L HA -0.340 3.898 4.340 -0.170 0.000 0.214 264 L C 1.997 178.876 176.870 0.014 0.000 1.076 264 L CA 2.243 57.087 54.840 0.007 0.000 0.758 264 L CB -0.615 41.454 42.059 0.016 0.000 0.890 264 L HN 0.434 nan 8.230 nan 0.000 0.433 265 A N -0.104 122.729 122.820 0.022 0.000 1.892 265 A HA -0.236 3.983 4.320 -0.170 0.000 0.218 265 A C 2.097 179.690 177.584 0.015 0.000 1.188 265 A CA 1.929 53.981 52.037 0.026 0.000 0.631 265 A CB -0.711 18.309 19.000 0.034 0.000 0.822 265 A HN 0.529 nan 8.150 nan 0.000 0.447 266 L N -1.315 119.911 121.223 0.006 0.000 2.109 266 L HA -0.185 4.053 4.340 -0.170 0.000 0.207 266 L C 2.825 179.698 176.870 0.005 0.000 1.086 266 L CA 1.172 56.010 54.840 -0.002 0.000 0.760 266 L CB -0.829 41.223 42.059 -0.013 0.000 0.910 266 L HN 0.482 nan 8.230 nan 0.000 0.437 267 Q N 0.393 120.192 119.800 -0.002 0.000 1.985 267 Q HA -0.251 3.987 4.340 -0.170 0.000 0.207 267 Q C 2.409 178.412 176.000 0.005 0.000 0.996 267 Q CA 1.933 57.730 55.803 -0.009 0.000 0.851 267 Q CB -0.180 28.547 28.738 -0.020 0.000 0.921 267 Q HN 0.429 nan 8.270 nan 0.000 0.418 268 R N 0.110 120.614 120.500 0.007 0.000 2.096 268 R HA -0.136 4.102 4.340 -0.170 0.000 0.240 268 R C 2.368 178.684 176.300 0.027 0.000 1.139 268 R CA 1.267 57.375 56.100 0.013 0.000 0.952 268 R CB -0.270 30.043 30.300 0.022 0.000 0.854 268 R HN 0.195 nan 8.270 nan 0.000 0.436 269 R N 0.354 120.867 120.500 0.021 0.000 2.083 269 R HA -0.117 4.122 4.340 -0.170 0.000 0.237 269 R C 2.350 178.670 176.300 0.033 0.000 1.137 269 R CA 1.338 57.445 56.100 0.012 0.000 0.951 269 R CB -0.852 29.444 30.300 -0.007 0.000 0.851 269 R HN 0.154 nan 8.270 nan 0.000 0.434 270 V N 1.887 121.842 119.914 0.069 0.000 2.237 270 V HA -0.236 3.782 4.120 -0.170 0.000 0.245 270 V C 2.555 178.775 176.094 0.211 0.000 1.046 270 V CA 1.540 63.944 62.300 0.172 0.000 1.007 270 V CB -0.462 31.443 31.823 0.136 0.000 0.638 270 V HN 0.153 nan 8.190 nan 0.000 0.445 271 I N 0.009 120.655 120.570 0.126 0.000 2.145 271 I HA -0.306 3.762 4.170 -0.170 0.000 0.244 271 I C 2.605 178.859 176.117 0.228 0.000 1.075 271 I CA 1.991 63.390 61.300 0.165 0.000 1.332 271 I CB -1.263 36.780 38.000 0.072 0.000 1.033 271 I HN 0.372 nan 8.210 nan 0.000 0.410 272 R N 0.980 121.560 120.500 0.134 0.000 2.082 272 R HA -0.216 4.022 4.340 -0.170 0.000 0.234 272 R C 2.370 178.741 176.300 0.120 0.000 1.136 272 R CA 1.684 57.845 56.100 0.102 0.000 0.935 272 R CB -0.264 30.064 30.300 0.048 0.000 0.842 272 R HN 0.114 nan 8.270 nan 0.000 0.430 273 K N -0.042 120.404 120.400 0.076 0.000 2.281 273 K HA -0.180 4.038 4.320 -0.170 0.000 0.203 273 K C 1.773 178.493 176.600 0.201 0.000 1.046 273 K CA 1.279 57.553 56.287 -0.021 0.000 0.938 273 K CB -0.217 32.070 32.500 -0.355 0.000 0.737 273 K HN 0.227 nan 8.250 nan 0.000 0.458 274 F N 0.995 121.072 119.950 0.211 0.000 2.092 274 F HA -0.077 4.348 4.527 -0.170 0.000 0.286 274 F C 2.168 178.174 175.800 0.344 0.000 1.116 274 F CA 0.983 59.192 58.000 0.348 0.000 1.185 274 F CB -0.116 39.073 39.000 0.314 0.000 1.034 274 F HN -0.077 nan 8.300 nan 0.000 0.479 275 I N -1.519 119.240 120.570 0.314 0.000 2.614 275 I HA 0.104 4.172 4.170 -0.170 0.000 0.258 275 I C 1.741 177.948 176.117 0.150 0.000 1.189 275 I CA 1.350 62.789 61.300 0.232 0.000 1.462 275 I CB -0.878 37.214 38.000 0.153 0.000 1.092 275 I HN 0.472 nan 8.210 nan 0.000 0.442 276 G N 0.627 109.492 108.800 0.109 0.000 2.420 276 G HA2 -0.221 3.637 3.960 -0.170 0.000 0.221 276 G HA3 -0.221 3.637 3.960 -0.170 0.000 0.221 276 G C 0.161 175.089 174.900 0.047 0.000 1.117 276 G CA 0.093 45.225 45.100 0.053 0.000 0.657 276 G HN 0.464 nan 8.290 nan 0.000 0.512 277 E N 1.031 121.265 120.200 0.056 0.000 2.390 277 E HA 0.402 4.650 4.350 -0.170 0.000 0.261 277 E C 0.515 177.142 176.600 0.045 0.000 1.076 277 E CA 0.108 56.536 56.400 0.046 0.000 0.905 277 E CB 0.809 30.537 29.700 0.047 0.000 0.984 277 E HN 0.564 nan 8.360 nan 0.000 0.427 278 K N 1.397 121.820 120.400 0.038 0.000 2.438 278 K HA 0.068 4.286 4.320 -0.170 0.000 0.205 278 K C -0.322 176.307 176.600 0.048 0.000 1.033 278 K CA -0.126 56.182 56.287 0.035 0.000 1.089 278 K CB 0.557 33.068 32.500 0.018 0.000 0.857 278 K HN 0.446 nan 8.250 nan 0.000 0.522 279 D N -0.154 120.279 120.400 0.056 0.000 2.177 279 D HA -0.038 4.500 4.640 -0.170 0.000 0.247 279 D C 0.819 177.181 176.300 0.103 0.000 1.063 279 D CA -0.546 53.504 54.000 0.082 0.000 0.867 279 D CB 1.077 41.921 40.800 0.074 0.000 1.168 279 D HN -0.111 nan 8.370 nan 0.000 0.445 280 Y N 2.670 122.973 120.300 0.005 0.000 1.929 280 Y HA -0.453 3.995 4.550 -0.170 0.000 0.247 280 Y C 1.902 177.807 175.900 0.008 0.000 1.176 280 Y CA 3.082 61.183 58.100 0.003 0.000 1.075 280 Y CB -0.434 38.023 38.460 -0.004 0.000 0.907 280 Y HN 0.537 nan 8.280 nan 0.000 0.499 281 E N 0.407 120.648 120.200 0.068 0.000 2.068 281 E HA -0.275 3.973 4.350 -0.170 0.000 0.207 281 E C 1.987 178.543 176.600 -0.073 0.000 1.032 281 E CA 2.345 58.730 56.400 -0.025 0.000 0.839 281 E CB -0.616 29.122 29.700 0.063 0.000 0.758 281 E HN 0.498 nan 8.360 nan 0.000 0.457 282 K N 0.260 120.647 120.400 -0.023 0.000 2.209 282 K HA -0.058 4.160 4.320 -0.170 0.000 0.204 282 K C 2.072 178.647 176.600 -0.042 0.000 1.048 282 K CA 1.177 57.452 56.287 -0.019 0.000 0.940 282 K CB -0.027 32.480 32.500 0.012 0.000 0.729 282 K HN 0.037 nan 8.250 nan 0.000 0.451 283 V N 1.132 121.001 119.914 -0.074 0.000 2.379 283 V HA -0.106 3.912 4.120 -0.170 0.000 0.243 283 V C 1.569 177.568 176.094 -0.159 0.000 1.035 283 V CA 1.315 63.565 62.300 -0.083 0.000 1.035 283 V CB -0.130 31.651 31.823 -0.070 0.000 0.673 283 V HN 0.186 nan 8.190 nan 0.000 0.457 284 E N 0.251 120.265 120.200 -0.311 0.000 2.485 284 E HA 0.011 4.259 4.350 -0.170 0.000 0.194 284 E C 1.482 177.965 176.600 -0.194 0.000 1.098 284 E CA 0.214 56.401 56.400 -0.353 0.000 0.878 284 E CB 0.181 29.452 29.700 -0.716 0.000 0.939 284 E HN 0.351 nan 8.360 nan 0.000 0.503 285 L N -0.517 120.629 121.223 -0.129 0.000 2.379 285 L HA 0.026 4.264 4.340 -0.170 0.000 0.190 285 L C 1.955 178.790 176.870 -0.060 0.000 1.111 285 L CA 0.716 55.510 54.840 -0.076 0.000 0.820 285 L CB -0.744 41.284 42.059 -0.052 0.000 1.046 285 L HN -0.125 nan 8.230 nan 0.000 0.485 286 V N 1.104 120.988 119.914 -0.050 0.000 2.546 286 V HA -0.261 3.757 4.120 -0.170 0.000 0.254 286 V C 2.752 178.822 176.094 -0.041 0.000 1.076 286 V CA 1.935 64.213 62.300 -0.036 0.000 1.087 286 V CB -0.882 30.935 31.823 -0.009 0.000 0.674 286 V HN 0.453 nan 8.190 nan 0.000 0.470 287 R N 0.706 121.172 120.500 -0.056 0.000 2.090 287 R HA -0.135 4.103 4.340 -0.170 0.000 0.228 287 R C 2.597 178.863 176.300 -0.057 0.000 1.110 287 R CA 1.452 57.516 56.100 -0.060 0.000 0.973 287 R CB -0.267 29.987 30.300 -0.077 0.000 0.869 287 R HN 0.700 nan 8.270 nan 0.000 0.440 288 S N 0.528 116.194 115.700 -0.057 0.000 2.420 288 S HA -0.113 4.255 4.470 -0.170 0.000 0.237 288 S C 1.709 176.285 174.600 -0.040 0.000 1.023 288 S CA 0.818 58.990 58.200 -0.046 0.000 0.991 288 S CB -0.223 62.953 63.200 -0.041 0.000 0.792 288 S HN 0.238 nan 8.310 nan 0.000 0.488 289 L N 0.812 122.010 121.223 -0.041 0.000 2.610 289 L HA 0.271 4.509 4.340 -0.170 0.000 0.232 289 L C 1.611 178.454 176.870 -0.046 0.000 1.149 289 L CA 0.743 55.561 54.840 -0.037 0.000 0.872 289 L CB -1.331 40.708 42.059 -0.033 0.000 0.992 289 L HN 0.435 nan 8.230 nan 0.000 0.447 290 L N -1.091 120.100 121.223 -0.053 0.000 2.627 290 L HA -0.018 4.220 4.340 -0.170 0.000 0.233 290 L C 1.715 178.549 176.870 -0.061 0.000 1.144 290 L CA 0.288 55.089 54.840 -0.066 0.000 0.892 290 L CB 0.096 42.114 42.059 -0.069 0.000 1.039 290 L HN 0.247 nan 8.230 nan 0.000 0.442 291 E N -1.205 118.966 120.200 -0.049 0.000 3.293 291 E HA 0.118 4.367 4.350 -0.170 0.000 0.218 291 E C 0.378 176.956 176.600 -0.036 0.000 1.112 291 E CA 0.057 56.431 56.400 -0.043 0.000 1.642 291 E CB 0.786 30.464 29.700 -0.037 0.000 1.630 291 E HN 0.165 nan 8.360 nan 0.000 0.820 292 K N 0.743 121.124 120.400 -0.031 0.000 2.488 292 K HA 0.479 4.697 4.320 -0.170 0.000 0.255 292 K C 0.177 176.764 176.600 -0.022 0.000 1.036 292 K CA 0.068 56.341 56.287 -0.024 0.000 0.990 292 K CB 0.923 33.410 32.500 -0.021 0.000 1.304 292 K HN 0.070 nan 8.250 nan 0.000 0.505 293 G N -1.637 107.154 108.800 -0.015 0.000 2.630 293 G HA2 0.684 4.542 3.960 -0.170 0.000 0.296 293 G HA3 0.684 4.542 3.960 -0.170 0.000 0.296 293 G C -0.759 174.136 174.900 -0.008 0.000 1.285 293 G CA -0.346 44.748 45.100 -0.010 0.000 0.958 293 G HN 0.872 nan 8.290 nan 0.000 0.479 294 G N -0.972 107.825 108.800 -0.005 0.000 2.340 294 G HA2 0.346 4.204 3.960 -0.170 0.000 0.282 294 G HA3 0.346 4.204 3.960 -0.170 0.000 0.282 294 G C -1.350 173.547 174.900 -0.005 0.000 1.312 294 G CA -0.757 44.340 45.100 -0.005 0.000 0.942 294 G HN 0.701 nan 8.290 nan 0.000 0.495 295 E N -1.419 118.777 120.200 -0.006 0.000 2.263 295 E HA 0.602 4.850 4.350 -0.170 0.000 0.264 295 E C -0.801 175.790 176.600 -0.015 0.000 0.923 295 E CA -0.906 55.489 56.400 -0.009 0.000 0.802 295 E CB 2.814 32.514 29.700 -0.001 0.000 1.228 295 E HN 0.359 nan 8.360 nan 0.000 0.417 296 V N 2.861 122.760 119.914 -0.025 0.000 2.370 296 V HA 0.234 4.252 4.120 -0.170 0.000 0.279 296 V C -0.185 175.903 176.094 -0.011 0.000 1.029 296 V CA -0.747 61.536 62.300 -0.029 0.000 0.870 296 V CB 1.093 32.877 31.823 -0.064 0.000 0.984 296 V HN 0.529 nan 8.190 nan 0.000 0.451 297 N N 4.978 123.676 118.700 -0.002 0.000 2.569 297 N HA 0.402 5.040 4.740 -0.170 0.000 0.254 297 N C 0.223 175.740 175.510 0.013 0.000 1.004 297 N CA -0.361 52.695 53.050 0.009 0.000 0.904 297 N CB 1.738 40.230 38.487 0.008 0.000 1.165 297 N HN 0.608 nan 8.380 nan 0.000 0.513 298 L N 1.922 123.159 121.223 0.023 0.000 2.253 298 L HA 0.333 4.571 4.340 -0.170 0.000 0.205 298 L C 1.605 178.490 176.870 0.025 0.000 1.078 298 L CA 0.916 55.771 54.840 0.026 0.000 0.805 298 L CB -0.019 42.063 42.059 0.039 0.000 0.963 298 L HN 0.736 nan 8.230 nan 0.000 0.459 299 G N 0.631 109.446 108.800 0.026 0.000 2.725 299 G HA2 -0.199 3.659 3.960 -0.170 0.000 0.100 299 G HA3 -0.199 3.659 3.960 -0.170 0.000 0.100 299 G C 0.671 175.582 174.900 0.019 0.000 2.315 299 G CA 0.087 45.199 45.100 0.021 0.000 1.153 299 G HN 0.184 nan 8.290 nan 0.000 0.325 300 K N 1.465 121.876 120.400 0.019 0.000 2.589 300 K HA 0.383 4.601 4.320 -0.170 0.000 0.195 300 K C 1.404 178.012 176.600 0.014 0.000 1.040 300 K CA 1.695 57.990 56.287 0.013 0.000 0.950 300 K CB -0.108 32.397 32.500 0.009 0.000 0.781 300 K HN 1.837 nan 8.250 nan 0.000 0.486 301 G N 0.675 109.490 108.800 0.024 0.000 2.200 301 G HA2 -0.176 3.682 3.960 -0.170 0.000 0.145 301 G HA3 -0.176 3.682 3.960 -0.170 0.000 0.145 301 G C -0.737 174.198 174.900 0.058 0.000 1.021 301 G CA -0.597 44.520 45.100 0.030 0.000 0.720 301 G HN 0.213 nan 8.290 nan 0.000 0.494 302 K N 0.785 121.231 120.400 0.076 0.000 2.349 302 K HA 0.521 4.739 4.320 -0.170 0.000 0.289 302 K C -0.599 176.074 176.600 0.121 0.000 1.064 302 K CA -0.169 56.208 56.287 0.149 0.000 0.947 302 K CB 2.233 34.825 32.500 0.153 0.000 1.007 302 K HN 0.243 nan 8.250 nan 0.000 0.478 303 V N 5.913 125.926 119.914 0.165 0.000 2.569 303 V HA 0.388 4.406 4.120 -0.170 0.000 0.301 303 V C -1.877 174.207 176.094 -0.017 0.000 1.044 303 V CA -0.910 61.428 62.300 0.062 0.000 0.874 303 V CB 1.326 33.186 31.823 0.063 0.000 1.002 303 V HN 0.511 nan 8.190 nan 0.000 0.424 304 L N 6.773 127.915 121.223 -0.136 0.000 2.343 304 L HA 0.632 4.870 4.340 -0.170 0.000 0.278 304 L C -0.219 176.607 176.870 -0.073 0.000 0.996 304 L CA -0.077 54.634 54.840 -0.214 0.000 0.831 304 L CB 1.636 43.487 42.059 -0.347 0.000 1.232 304 L HN 0.644 nan 8.230 nan 0.000 0.413 305 K N 3.249 123.636 120.400 -0.021 0.000 2.156 305 K HA 0.708 4.926 4.320 -0.170 0.000 0.254 305 K C -0.703 175.918 176.600 0.035 0.000 0.950 305 K CA -0.821 55.472 56.287 0.010 0.000 0.849 305 K CB 1.575 34.089 32.500 0.023 0.000 1.100 305 K HN 0.587 nan 8.250 nan 0.000 0.434 306 R N 3.658 124.180 120.500 0.036 0.000 2.480 306 R HA 0.252 4.490 4.340 -0.170 0.000 0.306 306 R C -0.438 175.904 176.300 0.070 0.000 0.958 306 R CA -0.760 55.377 56.100 0.061 0.000 0.861 306 R CB 1.171 31.488 30.300 0.030 0.000 1.171 306 R HN 0.500 nan 8.270 nan 0.000 0.445 307 K N 2.024 122.497 120.400 0.123 0.000 2.868 307 K HA 0.038 4.256 4.320 -0.170 0.000 0.304 307 K C 0.633 177.285 176.600 0.086 0.000 1.007 307 K CA 0.013 56.372 56.287 0.120 0.000 1.123 307 K CB 0.606 33.222 32.500 0.194 0.000 1.408 307 K HN 0.743 nan 8.250 nan 0.000 0.522 308 E N 0.108 120.349 120.200 0.068 0.000 2.152 308 E HA -0.093 4.155 4.350 -0.170 0.000 0.192 308 E C 1.420 177.948 176.600 -0.120 0.000 0.983 308 E CA 0.959 57.350 56.400 -0.014 0.000 0.818 308 E CB 0.313 30.007 29.700 -0.011 0.000 0.758 308 E HN 0.197 nan 8.360 nan 0.000 0.467 309 R N -0.947 119.409 120.500 -0.239 0.000 2.476 309 R HA 0.134 4.372 4.340 -0.170 0.000 0.276 309 R C -1.050 174.627 176.300 -1.039 0.000 0.941 309 R CA -0.054 55.654 56.100 -0.654 0.000 1.088 309 R CB 0.525 30.343 30.300 -0.803 0.000 1.216 309 R HN 0.034 nan 8.270 nan 0.000 0.533 310 W N 0.347 121.621 121.300 -0.043 0.000 2.819 310 W HA 0.424 4.982 4.660 -0.170 0.000 0.337 310 W C -1.017 175.474 176.519 -0.046 0.000 1.077 310 W CA -0.969 56.349 57.345 -0.046 0.000 1.226 310 W CB 1.387 30.833 29.460 -0.024 0.000 1.419 310 W HN -0.221 nan 8.180 nan 0.000 0.502 311 L N 4.655 126.022 121.223 0.240 0.000 2.406 311 L HA 0.702 4.940 4.340 -0.170 0.000 0.270 311 L C -0.800 176.186 176.870 0.193 0.000 0.982 311 L CA -0.376 54.535 54.840 0.118 0.000 0.843 311 L CB 0.242 42.297 42.059 -0.006 0.000 1.225 311 L HN 0.622 nan 8.230 nan 0.000 0.412 312 c N 2.060 120.763 118.600 0.172 0.000 3.161 312 c HA 0.606 5.074 4.570 -0.170 0.000 0.330 312 c C -0.343 173.770 174.090 0.040 0.000 1.396 312 c CA -1.288 55.171 56.329 0.217 0.000 1.536 312 c CB 1.619 44.237 42.510 0.181 0.000 1.978 312 c HN 0.572 nan 8.230 nan 0.000 0.454 313 F N 1.432 121.428 119.950 0.077 0.000 2.394 313 F HA 0.448 4.873 4.527 -0.170 0.000 0.340 313 F C 1.096 176.898 175.800 0.004 0.000 1.105 313 F CA 0.258 58.258 58.000 0.000 0.000 1.124 313 F CB 1.012 39.965 39.000 -0.078 0.000 1.145 313 F HN 0.550 nan 8.300 nan 0.000 0.505 314 S N 0.000 115.801 115.700 0.168 0.000 2.498 314 S HA 0.000 4.368 4.470 -0.170 0.000 0.327 314 S CA 0.000 58.258 58.200 0.098 0.000 1.107 314 S CB 0.000 63.238 63.200 0.064 0.000 0.593 314 S HN 0.000 nan 8.310 nan 0.000 0.517