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 1g2v_1_B DATA FIRST_RESID 2 DATA SEQUENCE KRKGIILAGG SGTRLHPATL AISKQLLPVY DKPMIYYPLS TLMLAGIREI DATA SEQUENCE LIISTPQDTP RFQQLLGDGS NWGLDLQYAV QPSPDGLAQA FLIGESFIGN DATA SEQUENCE DLSALVLGDN LYYGHDFHEL LGSASQRQTG ASVFAYHVLD PERYGVVEFD DATA SEQUENCE QGGKAISLEE KPLEPKSNYA VTGLYFYDQQ VVDIARDLKP SPRGELEITD DATA SEQUENCE VNRAYLERGQ LSVEIMGRGY AWLDTGTHDS LLEAGQFIAT LENRQGLKVA DATA SEQUENCE CPEEIAYRQK WIDAAQLEKL AAPLAKNGYG QYLKRLLTET VY 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.609 176.600 0.014 0.000 0.988 2 K CA 0.000 56.291 56.287 0.006 0.000 0.838 2 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 3 R N 3.098 123.619 120.500 0.035 0.000 2.562 3 R HA 0.510 4.850 4.340 -0.000 0.000 0.298 3 R C -0.749 175.572 176.300 0.034 0.000 0.961 3 R CA -0.821 55.311 56.100 0.054 0.000 0.881 3 R CB 1.108 31.477 30.300 0.116 0.000 1.159 3 R HN 0.477 nan 8.270 nan 0.000 0.450 4 K N 1.523 121.932 120.400 0.013 0.000 2.130 4 K HA 0.405 4.724 4.320 -0.000 0.000 0.268 4 K C -0.254 176.440 176.600 0.156 0.000 0.983 4 K CA -0.668 55.625 56.287 0.009 0.000 0.893 4 K CB 2.067 34.433 32.500 -0.224 0.000 1.066 4 K HN 0.755 nan 8.250 nan 0.000 0.450 5 G N 1.984 110.928 108.800 0.239 0.000 2.473 5 G HA2 0.687 4.647 3.960 -0.000 0.000 0.321 5 G HA3 0.687 4.647 3.960 -0.000 0.000 0.321 5 G C -0.767 174.220 174.900 0.145 0.000 1.200 5 G CA -0.682 44.518 45.100 0.167 0.000 0.963 5 G HN 0.461 nan 8.290 nan 0.000 0.483 6 I N 0.795 121.381 120.570 0.026 0.000 2.498 6 I HA 0.387 4.557 4.170 -0.000 0.000 0.290 6 I C -0.753 175.309 176.117 -0.091 0.000 1.032 6 I CA -0.678 60.560 61.300 -0.103 0.000 1.073 6 I CB 2.405 40.317 38.000 -0.146 0.000 1.251 6 I HN 0.182 nan 8.210 nan 0.000 0.426 7 I N 6.495 126.982 120.570 -0.138 0.000 2.382 7 I HA 0.237 4.407 4.170 -0.000 0.000 0.286 7 I C -0.703 175.338 176.117 -0.127 0.000 1.002 7 I CA -0.738 60.508 61.300 -0.091 0.000 1.135 7 I CB 1.904 39.849 38.000 -0.091 0.000 1.288 7 I HN 0.303 nan 8.210 nan 0.000 0.448 8 L N 7.389 128.573 121.223 -0.066 0.000 2.302 8 L HA 0.489 4.829 4.340 -0.000 0.000 0.285 8 L C 0.568 177.406 176.870 -0.054 0.000 1.090 8 L CA 0.231 55.030 54.840 -0.069 0.000 0.866 8 L CB 0.684 42.732 42.059 -0.019 0.000 1.244 8 L HN 0.699 nan 8.230 nan 0.000 0.435 9 A N 3.814 126.560 122.820 -0.124 0.000 2.911 9 A HA 0.701 5.021 4.320 -0.000 0.000 0.304 9 A C 0.721 178.284 177.584 -0.036 0.000 1.144 9 A CA 0.154 52.118 52.037 -0.122 0.000 0.988 9 A CB -0.385 18.401 19.000 -0.357 0.000 1.141 9 A HN 0.737 nan 8.150 nan 0.000 0.552 10 G N -0.321 108.484 108.800 0.008 0.000 3.365 10 G HA2 0.648 4.608 3.960 -0.000 0.000 0.185 10 G HA3 0.648 4.608 3.960 -0.000 0.000 0.185 10 G C 0.727 175.665 174.900 0.063 0.000 1.565 10 G CA -0.021 45.113 45.100 0.057 0.000 0.984 10 G HN 1.784 nan 8.290 nan 0.000 0.604 11 G N -1.849 106.979 108.800 0.048 0.000 2.746 11 G HA2 0.191 4.151 3.960 -0.000 0.000 0.685 11 G HA3 0.191 4.151 3.960 -0.000 0.000 0.685 11 G C 0.731 175.655 174.900 0.041 0.000 1.350 11 G CA 0.727 45.849 45.100 0.037 0.000 0.837 11 G HN 1.688 nan 8.290 nan 0.000 0.564 12 S N -0.939 114.772 115.700 0.018 0.000 2.505 12 S HA 0.453 4.922 4.470 -0.000 0.000 0.216 12 S C 2.023 176.602 174.600 -0.034 0.000 1.018 12 S CA 1.173 59.387 58.200 0.022 0.000 0.911 12 S CB 0.643 63.859 63.200 0.027 0.000 0.818 12 S HN 2.821 nan 8.310 nan 0.000 0.497 13 G N 2.619 111.375 108.800 -0.074 0.000 2.371 13 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.299 13 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.299 13 G C 0.708 175.410 174.900 -0.329 0.000 1.014 13 G CA 0.818 45.838 45.100 -0.133 0.000 1.097 13 G HN 0.855 nan 8.290 nan 0.000 0.512 14 T N -2.510 111.784 114.554 -0.433 0.000 2.857 14 T HA -0.024 4.326 4.350 -0.000 0.000 0.266 14 T C 2.074 176.480 174.700 -0.490 0.000 1.048 14 T CA 1.281 62.887 62.100 -0.824 0.000 1.139 14 T CB -0.115 68.518 68.868 -0.390 0.000 0.874 14 T HN 0.454 nan 8.240 nan 0.000 0.455 15 R N 0.472 120.796 120.500 -0.293 0.000 2.211 15 R HA 0.061 4.401 4.340 -0.000 0.000 0.240 15 R C 1.752 177.852 176.300 -0.333 0.000 1.144 15 R CA 0.994 56.948 56.100 -0.243 0.000 0.992 15 R CB -0.403 29.775 30.300 -0.203 0.000 0.869 15 R HN 0.475 nan 8.270 nan 0.000 0.462 16 L N -0.875 120.168 121.223 -0.300 0.000 2.640 16 L HA 0.107 4.447 4.340 -0.000 0.000 0.230 16 L C 0.281 177.228 176.870 0.128 0.000 1.123 16 L CA -0.306 54.398 54.840 -0.228 0.000 0.900 16 L CB -0.108 41.889 42.059 -0.102 0.000 1.146 16 L HN 0.223 nan 8.230 nan 0.000 0.484 17 H N 1.174 120.277 119.070 0.055 0.000 2.983 17 H HA -0.044 4.512 4.556 -0.000 0.000 0.361 17 H C -1.357 174.070 175.328 0.164 0.000 1.145 17 H CA -1.133 54.969 56.048 0.089 0.000 1.404 17 H CB 0.551 30.341 29.762 0.047 0.000 1.356 17 H HN -0.041 nan 8.280 nan 0.000 0.612 18 P HA 0.062 nan 4.420 nan 0.000 0.255 18 P C 0.832 178.210 177.300 0.131 0.000 1.248 18 P CA 0.513 63.691 63.100 0.130 0.000 0.807 18 P CB 0.211 31.930 31.700 0.031 0.000 1.150 19 A N 0.763 123.680 122.820 0.161 0.000 1.940 19 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 19 A C 1.886 179.541 177.584 0.119 0.000 1.176 19 A CA 2.317 54.423 52.037 0.115 0.000 0.631 19 A CB -1.794 17.287 19.000 0.134 0.000 0.814 19 A HN 0.352 nan 8.150 nan 0.000 0.446 20 T N -2.362 112.297 114.554 0.175 0.000 3.235 20 T HA 0.420 4.770 4.350 -0.000 0.000 0.251 20 T C 1.169 175.971 174.700 0.170 0.000 1.060 20 T CA 0.061 62.252 62.100 0.152 0.000 0.949 20 T CB -0.160 68.787 68.868 0.132 0.000 1.020 20 T HN 0.288 nan 8.240 nan 0.000 0.564 21 L N -0.064 121.234 121.223 0.124 0.000 2.313 21 L HA 0.248 4.588 4.340 -0.000 0.000 0.214 21 L C 2.836 179.722 176.870 0.025 0.000 1.119 21 L CA 0.895 55.758 54.840 0.038 0.000 0.809 21 L CB -0.296 41.723 42.059 -0.066 0.000 0.933 21 L HN 0.454 nan 8.230 nan 0.000 0.449 22 A N -0.777 122.060 122.820 0.029 0.000 2.044 22 A HA 0.214 4.534 4.320 -0.000 0.000 0.213 22 A C 0.901 178.487 177.584 0.003 0.000 1.169 22 A CA 0.412 52.454 52.037 0.009 0.000 0.724 22 A CB 0.356 19.359 19.000 0.006 0.000 0.840 22 A HN 0.268 nan 8.150 nan 0.000 0.463 23 I N -0.574 120.006 120.570 0.017 0.000 2.710 23 I HA 0.268 4.438 4.170 -0.000 0.000 0.290 23 I C -0.106 176.028 176.117 0.027 0.000 1.318 23 I CA -0.635 60.664 61.300 -0.002 0.000 1.045 23 I CB 1.915 39.909 38.000 -0.011 0.000 1.307 23 I HN 0.092 nan 8.210 nan 0.000 0.424 24 S N 5.900 121.615 115.700 0.025 0.000 2.571 24 S HA -0.090 4.380 4.470 -0.000 0.000 0.298 24 S C 1.281 175.939 174.600 0.097 0.000 1.280 24 S CA 0.862 59.114 58.200 0.086 0.000 1.052 24 S CB 0.731 64.027 63.200 0.160 0.000 0.799 24 S HN 0.892 nan 8.310 nan 0.000 0.501 25 K N 2.354 122.817 120.400 0.106 0.000 2.103 25 K HA -0.179 4.140 4.320 -0.000 0.000 0.207 25 K C 1.692 178.372 176.600 0.135 0.000 1.048 25 K CA 1.883 58.226 56.287 0.093 0.000 0.930 25 K CB -0.196 32.344 32.500 0.067 0.000 0.716 25 K HN 0.729 nan 8.250 nan 0.000 0.444 26 Q N 0.205 120.139 119.800 0.224 0.000 2.482 26 Q HA 0.058 4.398 4.340 -0.000 0.000 0.209 26 Q C 1.240 177.437 176.000 0.327 0.000 0.961 26 Q CA 0.489 56.472 55.803 0.300 0.000 0.945 26 Q CB 0.264 29.216 28.738 0.356 0.000 1.012 26 Q HN 0.348 nan 8.270 nan 0.000 0.515 27 L N -0.797 120.530 121.223 0.174 0.000 2.556 27 L HA 0.197 4.537 4.340 -0.000 0.000 0.226 27 L C 0.200 177.091 176.870 0.035 0.000 1.089 27 L CA -0.148 54.726 54.840 0.055 0.000 0.864 27 L CB 0.158 42.145 42.059 -0.119 0.000 1.067 27 L HN 0.174 nan 8.230 nan 0.000 0.477 28 L N 0.913 122.167 121.223 0.053 0.000 2.467 28 L HA 0.163 4.503 4.340 -0.000 0.000 0.270 28 L C -2.155 174.738 176.870 0.039 0.000 1.205 28 L CA -1.738 53.122 54.840 0.033 0.000 0.828 28 L CB -0.262 41.823 42.059 0.043 0.000 1.101 28 L HN -0.210 nan 8.230 nan 0.000 0.479 29 P HA 0.155 nan 4.420 nan 0.000 0.284 29 P C -0.952 176.386 177.300 0.065 0.000 1.253 29 P CA -0.308 62.805 63.100 0.022 0.000 0.800 29 P CB 1.148 32.839 31.700 -0.015 0.000 0.961 30 V N 5.609 125.601 119.914 0.130 0.000 2.294 30 V HA 0.166 4.286 4.120 -0.000 0.000 0.272 30 V C 0.483 176.721 176.094 0.240 0.000 1.027 30 V CA 0.056 62.417 62.300 0.102 0.000 0.823 30 V CB -0.670 31.102 31.823 -0.086 0.000 1.030 30 V HN 0.682 nan 8.190 nan 0.000 0.457 31 Y N 4.666 124.985 120.300 0.032 0.000 2.745 31 Y HA -0.431 4.119 4.550 -0.000 0.000 0.477 31 Y C 1.343 177.262 175.900 0.032 0.000 1.099 31 Y CA 2.554 60.673 58.100 0.033 0.000 2.900 31 Y CB -0.964 37.522 38.460 0.044 0.000 1.080 31 Y HN 0.755 nan 8.280 nan 0.000 0.599 32 D N 1.038 121.344 120.400 -0.158 0.000 2.500 32 D HA 0.223 4.863 4.640 -0.000 0.000 0.217 32 D C -0.030 176.162 176.300 -0.180 0.000 1.159 32 D CA 0.513 54.302 54.000 -0.352 0.000 0.828 32 D CB 0.144 40.645 40.800 -0.497 0.000 1.039 32 D HN 0.707 nan 8.370 nan 0.000 0.512 33 K N -0.803 119.542 120.400 -0.092 0.000 2.536 33 K HA 0.604 4.923 4.320 -0.000 0.000 0.269 33 K C -3.421 173.032 176.600 -0.245 0.000 0.965 33 K CA -2.011 54.100 56.287 -0.293 0.000 0.860 33 K CB 1.674 33.972 32.500 -0.337 0.000 1.423 33 K HN -0.351 nan 8.250 nan 0.000 0.438 34 P HA 0.004 nan 4.420 nan 0.000 0.268 34 P C 0.698 178.038 177.300 0.066 0.000 1.204 34 P CA -0.265 62.726 63.100 -0.182 0.000 0.768 34 P CB 0.522 32.100 31.700 -0.204 0.000 0.842 35 M N 3.802 123.524 119.600 0.203 0.000 2.116 35 M HA -0.228 4.252 4.480 -0.000 0.000 0.255 35 M C 1.608 178.167 176.300 0.430 0.000 1.075 35 M CA 2.024 57.528 55.300 0.339 0.000 1.087 35 M CB -0.465 32.257 32.600 0.202 0.000 1.340 35 M HN 0.340 nan 8.290 nan 0.000 0.402 36 I N -0.314 120.480 120.570 0.374 0.000 2.756 36 I HA -0.290 3.880 4.170 -0.000 0.000 0.262 36 I C 1.347 177.731 176.117 0.446 0.000 1.225 36 I CA 0.900 62.428 61.300 0.381 0.000 1.472 36 I CB -0.158 38.072 38.000 0.384 0.000 1.094 36 I HN 0.302 nan 8.210 nan 0.000 0.454 37 Y N 0.211 120.618 120.300 0.179 0.000 2.274 37 Y HA -0.250 4.300 4.550 -0.000 0.000 0.290 37 Y C 2.106 178.000 175.900 -0.010 0.000 1.145 37 Y CA 1.045 59.173 58.100 0.046 0.000 1.203 37 Y CB -1.256 37.126 38.460 -0.130 0.000 0.984 37 Y HN 0.258 nan 8.280 nan 0.000 0.533 38 Y N -0.034 120.467 120.300 0.336 0.000 2.049 38 Y HA -0.201 4.349 4.550 -0.000 0.000 0.277 38 Y C -0.053 176.003 175.900 0.260 0.000 1.143 38 Y CA 1.777 60.036 58.100 0.265 0.000 1.115 38 Y CB -2.150 36.433 38.460 0.206 0.000 0.975 38 Y HN 0.083 nan 8.280 nan 0.000 0.487 39 P HA -0.145 nan 4.420 nan 0.000 0.217 39 P C 1.810 179.247 177.300 0.227 0.000 1.151 39 P CA 1.082 64.361 63.100 0.298 0.000 0.828 39 P CB -0.088 31.758 31.700 0.243 0.000 0.788 40 L N 1.049 122.397 121.223 0.209 0.000 2.013 40 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 40 L C 2.406 179.379 176.870 0.171 0.000 1.073 40 L CA 2.700 57.643 54.840 0.172 0.000 0.753 40 L CB -1.701 40.461 42.059 0.172 0.000 0.890 40 L HN 0.047 nan 8.230 nan 0.000 0.432 41 S N -3.048 112.752 115.700 0.167 0.000 2.447 41 S HA -0.161 4.309 4.470 -0.000 0.000 0.233 41 S C 1.807 176.529 174.600 0.203 0.000 1.006 41 S CA 1.405 59.698 58.200 0.154 0.000 0.957 41 S CB -0.925 62.350 63.200 0.125 0.000 0.773 41 S HN 0.557 nan 8.310 nan 0.000 0.507 42 T N 2.872 117.573 114.554 0.245 0.000 2.770 42 T HA 0.191 4.540 4.350 -0.000 0.000 0.263 42 T C 1.693 176.480 174.700 0.144 0.000 1.039 42 T CA 1.302 63.553 62.100 0.251 0.000 1.142 42 T CB -0.437 68.623 68.868 0.319 0.000 0.868 42 T HN 0.335 nan 8.240 nan 0.000 0.435 43 L N 0.442 121.748 121.223 0.137 0.000 2.046 43 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 43 L C 2.690 179.671 176.870 0.185 0.000 1.077 43 L CA 1.350 56.263 54.840 0.122 0.000 0.747 43 L CB -0.623 41.500 42.059 0.107 0.000 0.896 43 L HN 0.318 nan 8.230 nan 0.000 0.432 44 M N -0.455 119.274 119.600 0.215 0.000 2.108 44 M HA -0.227 4.253 4.480 -0.000 0.000 0.261 44 M C 2.196 178.604 176.300 0.180 0.000 1.066 44 M CA 1.773 57.248 55.300 0.292 0.000 1.107 44 M CB -0.367 32.385 32.600 0.254 0.000 1.356 44 M HN 0.224 nan 8.290 nan 0.000 0.406 45 L N -0.457 120.844 121.223 0.129 0.000 2.376 45 L HA -0.046 4.294 4.340 -0.000 0.000 0.219 45 L C 2.132 179.039 176.870 0.062 0.000 1.133 45 L CA 0.278 55.199 54.840 0.134 0.000 0.816 45 L CB -0.521 41.633 42.059 0.159 0.000 0.933 45 L HN 0.223 nan 8.230 nan 0.000 0.449 46 A N -0.282 122.575 122.820 0.062 0.000 2.370 46 A HA 0.406 4.726 4.320 -0.000 0.000 0.238 46 A C 1.659 179.314 177.584 0.118 0.000 1.289 46 A CA 0.476 52.538 52.037 0.042 0.000 0.885 46 A CB -0.625 18.474 19.000 0.165 0.000 0.961 46 A HN 0.446 nan 8.150 nan 0.000 0.499 47 G N -0.526 108.387 108.800 0.188 0.000 2.153 47 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.252 47 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.252 47 G C 0.054 175.174 174.900 0.366 0.000 0.994 47 G CA 0.502 45.799 45.100 0.328 0.000 0.698 47 G HN 0.522 nan 8.290 nan 0.000 0.521 48 I N -0.254 120.507 120.570 0.318 0.000 2.315 48 I HA 0.384 4.554 4.170 -0.000 0.000 0.291 48 I C 1.487 177.675 176.117 0.119 0.000 1.006 48 I CA -0.645 60.766 61.300 0.185 0.000 1.265 48 I CB 1.301 39.389 38.000 0.146 0.000 1.387 48 I HN 0.053 nan 8.210 nan 0.000 0.475 49 R N 3.309 123.743 120.500 -0.110 0.000 2.373 49 R HA 0.174 4.514 4.340 -0.000 0.000 0.221 49 R C 0.156 176.367 176.300 -0.147 0.000 0.893 49 R CA 0.055 55.950 56.100 -0.342 0.000 1.049 49 R CB 0.622 30.494 30.300 -0.714 0.000 1.119 49 R HN 0.548 nan 8.270 nan 0.000 0.535 50 E N 1.510 121.682 120.200 -0.046 0.000 2.129 50 E HA 0.391 4.740 4.350 -0.000 0.000 0.268 50 E C -1.197 175.529 176.600 0.211 0.000 0.900 50 E CA -0.275 56.151 56.400 0.043 0.000 0.755 50 E CB 0.925 30.616 29.700 -0.014 0.000 1.117 50 E HN 0.033 nan 8.360 nan 0.000 0.410 51 I N 4.503 125.188 120.570 0.192 0.000 2.619 51 I HA 0.286 4.456 4.170 -0.000 0.000 0.292 51 I C -1.260 174.713 176.117 -0.241 0.000 1.100 51 I CA -1.108 60.245 61.300 0.089 0.000 1.043 51 I CB 1.986 39.984 38.000 -0.004 0.000 1.239 51 I HN 0.446 nan 8.210 nan 0.000 0.420 52 L N 7.447 128.302 121.223 -0.615 0.000 2.313 52 L HA 0.630 4.970 4.340 -0.000 0.000 0.283 52 L C -1.161 175.362 176.870 -0.577 0.000 1.013 52 L CA 0.006 54.287 54.840 -0.932 0.000 0.816 52 L CB 1.219 42.251 42.059 -1.712 0.000 1.236 52 L HN 0.405 nan 8.230 nan 0.000 0.419 53 I N 6.435 126.675 120.570 -0.550 0.000 2.339 53 I HA 0.389 4.559 4.170 -0.000 0.000 0.290 53 I C -0.503 175.445 176.117 -0.282 0.000 0.994 53 I CA -0.343 60.706 61.300 -0.418 0.000 1.191 53 I CB 1.377 39.079 38.000 -0.497 0.000 1.343 53 I HN 0.541 nan 8.210 nan 0.000 0.458 54 I N 5.444 125.872 120.570 -0.237 0.000 2.412 54 I HA 0.456 4.626 4.170 -0.000 0.000 0.296 54 I C 0.166 176.211 176.117 -0.120 0.000 0.987 54 I CA 0.026 61.238 61.300 -0.147 0.000 1.180 54 I CB 1.904 39.818 38.000 -0.144 0.000 1.340 54 I HN 0.538 nan 8.210 nan 0.000 0.455 55 S N 2.768 118.453 115.700 -0.026 0.000 2.752 55 S HA 0.506 4.976 4.470 -0.000 0.000 0.284 55 S C -0.440 174.209 174.600 0.083 0.000 1.189 55 S CA -0.507 57.717 58.200 0.041 0.000 0.835 55 S CB 1.451 64.734 63.200 0.138 0.000 1.192 55 S HN 0.727 nan 8.310 nan 0.000 0.506 56 T N 0.854 115.478 114.554 0.117 0.000 2.802 56 T HA 0.364 4.714 4.350 -0.000 0.000 0.305 56 T C -2.073 172.678 174.700 0.085 0.000 1.053 56 T CA -0.789 61.364 62.100 0.087 0.000 1.058 56 T CB 0.019 68.941 68.868 0.090 0.000 0.988 56 T HN 0.359 nan 8.240 nan 0.000 0.539 57 P HA -0.140 nan 4.420 nan 0.000 0.216 57 P C 1.974 179.299 177.300 0.043 0.000 1.153 57 P CA 1.046 64.173 63.100 0.045 0.000 0.848 57 P CB -0.049 31.669 31.700 0.031 0.000 0.787 58 Q N -0.660 119.165 119.800 0.041 0.000 2.230 58 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 58 Q C 0.956 176.973 176.000 0.028 0.000 0.963 58 Q CA 1.503 57.322 55.803 0.027 0.000 0.866 58 Q CB -1.047 27.703 28.738 0.020 0.000 0.931 58 Q HN 0.290 nan 8.270 nan 0.000 0.452 59 D N 0.651 121.094 120.400 0.071 0.000 2.346 59 D HA 0.029 4.668 4.640 -0.000 0.000 0.206 59 D C 1.401 177.791 176.300 0.150 0.000 1.001 59 D CA 0.641 54.678 54.000 0.063 0.000 0.871 59 D CB 0.256 41.140 40.800 0.141 0.000 0.943 59 D HN 0.203 nan 8.370 nan 0.000 0.518 60 T N 1.826 116.504 114.554 0.208 0.000 2.624 60 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 60 T C -0.869 173.880 174.700 0.082 0.000 1.041 60 T CA 1.352 63.598 62.100 0.244 0.000 1.159 60 T CB -0.919 68.036 68.868 0.145 0.000 0.863 60 T HN 0.155 nan 8.240 nan 0.000 0.434 61 P HA -0.067 nan 4.420 nan 0.000 0.216 61 P C 1.439 178.673 177.300 -0.110 0.000 1.150 61 P CA 1.266 64.312 63.100 -0.090 0.000 0.843 61 P CB -0.037 31.624 31.700 -0.064 0.000 0.787 62 R N -1.901 118.529 120.500 -0.117 0.000 2.092 62 R HA -0.053 4.287 4.340 -0.000 0.000 0.231 62 R C 2.252 178.430 176.300 -0.204 0.000 1.119 62 R CA 1.170 57.154 56.100 -0.194 0.000 0.970 62 R CB -0.874 29.250 30.300 -0.293 0.000 0.864 62 R HN 0.232 nan 8.270 nan 0.000 0.440 63 F N 1.273 121.233 119.950 0.015 0.000 2.134 63 F HA -0.225 4.302 4.527 -0.000 0.000 0.299 63 F C 2.661 178.478 175.800 0.028 0.000 1.097 63 F CA 1.325 59.387 58.000 0.103 0.000 1.264 63 F CB -0.254 38.887 39.000 0.236 0.000 1.001 63 F HN 0.045 nan 8.300 nan 0.000 0.479 64 Q N -0.089 119.632 119.800 -0.132 0.000 2.112 64 Q HA -0.317 4.023 4.340 -0.000 0.000 0.206 64 Q C 2.285 178.203 176.000 -0.137 0.000 0.987 64 Q CA 1.981 57.519 55.803 -0.443 0.000 0.858 64 Q CB -0.318 28.083 28.738 -0.562 0.000 0.905 64 Q HN 0.503 nan 8.270 nan 0.000 0.420 65 Q N 0.049 119.790 119.800 -0.098 0.000 2.224 65 Q HA -0.165 4.174 4.340 -0.000 0.000 0.203 65 Q C 1.943 177.933 176.000 -0.016 0.000 0.970 65 Q CA 0.791 56.556 55.803 -0.063 0.000 0.865 65 Q CB 0.086 28.783 28.738 -0.067 0.000 0.922 65 Q HN 0.334 nan 8.270 nan 0.000 0.445 66 L N -0.341 120.899 121.223 0.028 0.000 2.127 66 L HA 0.022 4.362 4.340 -0.000 0.000 0.203 66 L C 1.598 178.528 176.870 0.100 0.000 1.080 66 L CA 1.489 56.385 54.840 0.092 0.000 0.768 66 L CB 0.077 42.228 42.059 0.154 0.000 0.924 66 L HN 0.250 nan 8.230 nan 0.000 0.444 67 L N -1.308 119.972 121.223 0.095 0.000 2.609 67 L HA 0.428 4.768 4.340 -0.000 0.000 0.230 67 L C 1.376 178.162 176.870 -0.140 0.000 1.087 67 L CA 0.205 55.017 54.840 -0.047 0.000 0.874 67 L CB -0.529 41.606 42.059 0.127 0.000 1.114 67 L HN 0.440 nan 8.230 nan 0.000 0.488 68 G N 2.282 111.069 108.800 -0.021 0.000 2.575 68 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.267 68 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.267 68 G C 0.229 175.159 174.900 0.051 0.000 1.264 68 G CA 0.463 45.540 45.100 -0.039 0.000 0.935 68 G HN 0.497 nan 8.290 nan 0.000 0.568 69 D N 0.015 120.412 120.400 -0.005 0.000 2.339 69 D HA 0.389 5.029 4.640 -0.000 0.000 0.217 69 D C 1.843 178.116 176.300 -0.046 0.000 1.050 69 D CA 1.346 55.364 54.000 0.029 0.000 0.856 69 D CB -0.167 40.647 40.800 0.023 0.000 0.922 69 D HN 2.213 nan 8.370 nan 0.000 0.518 70 G N 0.049 108.757 108.800 -0.153 0.000 2.195 70 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.246 70 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.246 70 G C 1.321 176.153 174.900 -0.114 0.000 0.984 70 G CA 0.718 45.706 45.100 -0.187 0.000 0.633 70 G HN 0.553 nan 8.290 nan 0.000 0.525 71 S N 0.817 116.465 115.700 -0.087 0.000 2.382 71 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 71 S C 1.906 176.517 174.600 0.018 0.000 1.027 71 S CA 1.465 59.653 58.200 -0.020 0.000 0.991 71 S CB -0.308 62.884 63.200 -0.014 0.000 0.823 71 S HN 0.438 nan 8.310 nan 0.000 0.469 72 N N 0.609 119.281 118.700 -0.047 0.000 2.364 72 N HA -0.058 4.681 4.740 -0.000 0.000 0.183 72 N C 0.218 175.926 175.510 0.329 0.000 1.022 72 N CA 0.980 54.066 53.050 0.061 0.000 0.883 72 N CB -0.323 38.148 38.487 -0.027 0.000 0.965 72 N HN 0.634 nan 8.380 nan 0.000 0.438 73 W N -0.106 121.246 121.300 0.087 0.000 3.102 73 W HA 0.475 5.135 4.660 -0.000 0.000 0.401 73 W C 1.198 177.819 176.519 0.170 0.000 1.070 73 W CA -0.390 57.029 57.345 0.123 0.000 1.921 73 W CB -0.882 28.642 29.460 0.106 0.000 1.118 73 W HN 0.071 nan 8.180 nan 0.000 0.647 74 G N 0.784 109.765 108.800 0.301 0.000 2.168 74 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.263 74 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.263 74 G C 0.141 175.067 174.900 0.043 0.000 0.977 74 G CA 0.385 45.601 45.100 0.193 0.000 0.659 74 G HN 0.212 nan 8.290 nan 0.000 0.533 75 L N -0.346 120.932 121.223 0.092 0.000 2.365 75 L HA 0.691 5.031 4.340 -0.000 0.000 0.267 75 L C -0.049 176.801 176.870 -0.033 0.000 1.033 75 L CA -0.928 53.913 54.840 0.001 0.000 0.802 75 L CB 1.242 43.366 42.059 0.108 0.000 1.267 75 L HN 0.075 nan 8.230 nan 0.000 0.457 76 D N 1.687 122.060 120.400 -0.046 0.000 2.432 76 D HA 0.362 5.002 4.640 -0.000 0.000 0.265 76 D C -0.935 175.359 176.300 -0.011 0.000 1.160 76 D CA -0.256 53.730 54.000 -0.024 0.000 0.911 76 D CB 0.412 41.197 40.800 -0.026 0.000 1.052 76 D HN 0.259 nan 8.370 nan 0.000 0.508 77 L N 2.208 123.405 121.223 -0.042 0.000 2.334 77 L HA 0.467 4.807 4.340 -0.000 0.000 0.277 77 L C 0.587 177.368 176.870 -0.149 0.000 1.075 77 L CA -0.538 54.222 54.840 -0.134 0.000 0.804 77 L CB 1.403 43.360 42.059 -0.171 0.000 1.174 77 L HN 0.257 nan 8.230 nan 0.000 0.438 78 Q N 1.308 120.923 119.800 -0.308 0.000 2.528 78 Q HA 0.597 4.937 4.340 -0.000 0.000 0.289 78 Q C -1.836 173.842 176.000 -0.537 0.000 1.091 78 Q CA -0.725 54.947 55.803 -0.219 0.000 0.797 78 Q CB 2.971 31.655 28.738 -0.091 0.000 1.466 78 Q HN 0.330 nan 8.270 nan 0.000 0.436 79 Y N -0.710 119.527 120.300 -0.105 0.000 2.524 79 Y HA 0.827 5.377 4.550 -0.000 0.000 0.347 79 Y C -0.594 175.250 175.900 -0.094 0.000 1.005 79 Y CA -0.848 57.190 58.100 -0.103 0.000 1.025 79 Y CB 2.404 40.840 38.460 -0.040 0.000 1.275 79 Y HN 0.678 nan 8.280 nan 0.000 0.460 80 A N 0.920 123.764 122.820 0.040 0.000 2.606 80 A HA 0.842 5.162 4.320 -0.000 0.000 0.293 80 A C -1.918 175.677 177.584 0.018 0.000 1.082 80 A CA -0.761 51.283 52.037 0.012 0.000 0.685 80 A CB 1.146 20.120 19.000 -0.043 0.000 1.284 80 A HN 0.447 nan 8.150 nan 0.000 0.408 81 V N 0.964 120.890 119.914 0.020 0.000 2.612 81 V HA 0.550 4.670 4.120 -0.000 0.000 0.301 81 V C 0.119 176.218 176.094 0.007 0.000 1.046 81 V CA -0.440 61.874 62.300 0.024 0.000 0.946 81 V CB 1.606 33.447 31.823 0.030 0.000 1.003 81 V HN 0.893 nan 8.190 nan 0.000 0.459 82 Q N 4.995 124.801 119.800 0.010 0.000 2.394 82 Q HA 0.337 4.676 4.340 -0.000 0.000 0.259 82 Q C -1.959 174.051 176.000 0.016 0.000 1.021 82 Q CA -1.779 54.027 55.803 0.004 0.000 0.805 82 Q CB 2.118 30.855 28.738 -0.003 0.000 1.226 82 Q HN 0.461 nan 8.270 nan 0.000 0.476 83 P HA -0.104 nan 4.420 nan 0.000 0.216 83 P C -0.599 176.712 177.300 0.020 0.000 1.150 83 P CA 0.958 64.069 63.100 0.018 0.000 0.843 83 P CB 0.390 32.098 31.700 0.014 0.000 0.787 84 S N -2.175 113.536 115.700 0.018 0.000 2.550 84 S HA 0.394 4.864 4.470 -0.000 0.000 0.270 84 S C -2.917 171.694 174.600 0.018 0.000 1.145 84 S CA -1.057 57.155 58.200 0.019 0.000 0.852 84 S CB 1.957 65.167 63.200 0.017 0.000 1.119 84 S HN -0.135 nan 8.310 nan 0.000 0.465 85 P HA 0.310 nan 4.420 nan 0.000 0.230 85 P C -0.618 176.692 177.300 0.017 0.000 1.791 85 P CA -0.072 63.040 63.100 0.019 0.000 1.020 85 P CB -0.348 31.365 31.700 0.020 0.000 1.977 86 D N 1.093 121.502 120.400 0.015 0.000 2.325 86 D HA 0.273 4.913 4.640 -0.000 0.000 0.225 86 D C 1.081 177.391 176.300 0.016 0.000 1.096 86 D CA 0.631 54.639 54.000 0.014 0.000 0.844 86 D CB 0.319 41.126 40.800 0.012 0.000 0.925 86 D HN 0.353 nan 8.370 nan 0.000 0.513 87 G N -0.176 108.636 108.800 0.019 0.000 2.351 87 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.472 87 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.472 87 G C 0.489 175.405 174.900 0.027 0.000 1.570 87 G CA -0.872 44.244 45.100 0.026 0.000 0.921 87 G HN 0.086 nan 8.290 nan 0.000 0.674 88 L N 1.138 122.384 121.223 0.040 0.000 2.127 88 L HA -0.087 4.253 4.340 -0.000 0.000 0.211 88 L C 3.206 180.099 176.870 0.038 0.000 1.089 88 L CA 2.038 56.903 54.840 0.041 0.000 0.757 88 L CB -0.553 41.547 42.059 0.069 0.000 0.899 88 L HN 0.845 nan 8.230 nan 0.000 0.434 89 A N -0.502 122.352 122.820 0.056 0.000 2.076 89 A HA -0.228 4.091 4.320 -0.000 0.000 0.220 89 A C 2.226 179.872 177.584 0.103 0.000 1.160 89 A CA 1.299 53.404 52.037 0.114 0.000 0.653 89 A CB -0.426 18.609 19.000 0.060 0.000 0.801 89 A HN 0.501 nan 8.150 nan 0.000 0.455 90 Q N -0.796 119.025 119.800 0.034 0.000 2.291 90 Q HA -0.134 4.206 4.340 -0.000 0.000 0.206 90 Q C 2.357 178.333 176.000 -0.040 0.000 0.976 90 Q CA 0.883 56.693 55.803 0.011 0.000 0.875 90 Q CB -0.401 28.336 28.738 -0.001 0.000 0.927 90 Q HN 0.742 nan 8.270 nan 0.000 0.450 91 A N 0.567 123.318 122.820 -0.115 0.000 1.927 91 A HA -0.221 4.098 4.320 -0.000 0.000 0.220 91 A C 1.650 178.996 177.584 -0.396 0.000 1.185 91 A CA 1.533 53.388 52.037 -0.303 0.000 0.639 91 A CB -0.885 17.834 19.000 -0.468 0.000 0.820 91 A HN 0.387 nan 8.150 nan 0.000 0.451 92 F N -0.363 119.572 119.950 -0.026 0.000 2.407 92 F HA 0.028 4.555 4.527 -0.000 0.000 0.299 92 F C 2.016 177.809 175.800 -0.011 0.000 1.097 92 F CA 0.751 58.736 58.000 -0.025 0.000 1.422 92 F CB -0.166 38.785 39.000 -0.081 0.000 1.067 92 F HN 0.116 nan 8.300 nan 0.000 0.539 93 L N -0.607 120.672 121.223 0.093 0.000 2.084 93 L HA -0.104 4.236 4.340 -0.000 0.000 0.202 93 L C 2.271 179.159 176.870 0.030 0.000 1.074 93 L CA 1.117 55.992 54.840 0.058 0.000 0.757 93 L CB -0.680 41.402 42.059 0.039 0.000 0.918 93 L HN 0.063 nan 8.230 nan 0.000 0.444 94 I N 0.433 121.001 120.570 -0.003 0.000 2.361 94 I HA -0.194 3.976 4.170 -0.000 0.000 0.251 94 I C 2.150 178.261 176.117 -0.010 0.000 1.133 94 I CA 1.471 62.761 61.300 -0.016 0.000 1.413 94 I CB -0.408 37.564 38.000 -0.048 0.000 1.073 94 I HN 0.268 nan 8.210 nan 0.000 0.424 95 G N -0.666 108.125 108.800 -0.016 0.000 3.088 95 G HA2 -0.054 3.905 3.960 -0.000 0.000 0.217 95 G HA3 -0.054 3.905 3.960 -0.000 0.000 0.217 95 G C 1.259 176.251 174.900 0.154 0.000 1.159 95 G CA -0.134 44.993 45.100 0.046 0.000 0.760 95 G HN 0.366 nan 8.290 nan 0.000 0.550 96 E N 1.491 121.758 120.200 0.112 0.000 2.065 96 E HA -0.261 4.089 4.350 -0.000 0.000 0.201 96 E C 2.631 179.294 176.600 0.106 0.000 1.016 96 E CA 1.943 58.412 56.400 0.115 0.000 0.818 96 E CB -0.061 29.687 29.700 0.079 0.000 0.749 96 E HN 0.500 nan 8.360 nan 0.000 0.453 97 S N -0.350 115.410 115.700 0.101 0.000 2.414 97 S HA -0.139 4.331 4.470 -0.000 0.000 0.227 97 S C 1.914 176.581 174.600 0.112 0.000 1.022 97 S CA 0.694 58.944 58.200 0.083 0.000 0.958 97 S CB -0.600 62.640 63.200 0.068 0.000 0.797 97 S HN 0.462 nan 8.310 nan 0.000 0.493 98 F N 2.353 122.304 119.950 0.002 0.000 2.161 98 F HA 0.054 4.581 4.527 -0.000 0.000 0.300 98 F C 1.794 177.597 175.800 0.006 0.000 1.089 98 F CA 1.222 59.218 58.000 -0.006 0.000 1.282 98 F CB -0.354 38.632 39.000 -0.023 0.000 1.010 98 F HN 0.171 nan 8.300 nan 0.000 0.485 99 I N 0.009 120.586 120.570 0.012 0.000 2.286 99 I HA -0.032 4.138 4.170 -0.000 0.000 0.245 99 I C 2.068 178.124 176.117 -0.102 0.000 1.104 99 I CA 0.933 62.182 61.300 -0.085 0.000 1.397 99 I CB -1.180 36.888 38.000 0.114 0.000 1.072 99 I HN 0.470 nan 8.210 nan 0.000 0.417 100 G N 1.149 109.926 108.800 -0.038 0.000 2.583 100 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.292 100 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.292 100 G C 0.359 175.249 174.900 -0.017 0.000 1.203 100 G CA 0.514 45.593 45.100 -0.035 0.000 0.987 100 G HN 0.338 nan 8.290 nan 0.000 0.554 101 N N 2.455 121.139 118.700 -0.026 0.000 2.321 101 N HA 0.262 5.002 4.740 -0.000 0.000 0.242 101 N C -0.479 175.025 175.510 -0.011 0.000 1.141 101 N CA 0.210 53.253 53.050 -0.011 0.000 0.864 101 N CB 0.176 38.656 38.487 -0.012 0.000 1.100 101 N HN 0.464 nan 8.380 nan 0.000 0.510 102 D N -0.035 120.352 120.400 -0.022 0.000 2.326 102 D HA 0.275 4.915 4.640 -0.000 0.000 0.251 102 D C 0.760 177.079 176.300 0.032 0.000 1.023 102 D CA -0.493 53.499 54.000 -0.014 0.000 0.966 102 D CB 1.916 42.678 40.800 -0.063 0.000 1.156 102 D HN -0.056 nan 8.370 nan 0.000 0.494 103 L N 0.784 122.035 121.223 0.048 0.000 2.506 103 L HA 0.092 4.432 4.340 -0.000 0.000 0.281 103 L C 0.999 177.937 176.870 0.113 0.000 1.228 103 L CA 0.471 55.366 54.840 0.092 0.000 0.850 103 L CB 0.241 42.353 42.059 0.087 0.000 1.110 103 L HN 0.441 nan 8.230 nan 0.000 0.496 104 S N 1.071 116.880 115.700 0.182 0.000 2.697 104 S HA 0.939 5.409 4.470 -0.000 0.000 0.289 104 S C -0.946 173.768 174.600 0.190 0.000 1.149 104 S CA -0.534 57.794 58.200 0.213 0.000 0.850 104 S CB 2.279 65.680 63.200 0.335 0.000 1.151 104 S HN 0.819 nan 8.310 nan 0.000 0.491 105 A N 0.329 123.222 122.820 0.121 0.000 2.486 105 A HA 0.783 5.103 4.320 -0.000 0.000 0.300 105 A C -1.613 175.995 177.584 0.040 0.000 1.048 105 A CA -0.644 51.330 52.037 -0.106 0.000 0.696 105 A CB 1.539 20.253 19.000 -0.477 0.000 1.278 105 A HN 1.380 nan 8.150 nan 0.000 0.405 106 L N 2.390 123.681 121.223 0.114 0.000 2.362 106 L HA 0.868 5.208 4.340 -0.000 0.000 0.275 106 L C -1.234 175.730 176.870 0.157 0.000 0.998 106 L CA -0.615 54.332 54.840 0.177 0.000 0.820 106 L CB 1.800 44.076 42.059 0.362 0.000 1.270 106 L HN 0.835 nan 8.230 nan 0.000 0.415 107 V N 6.054 126.030 119.914 0.104 0.000 2.709 107 V HA 0.531 4.651 4.120 -0.000 0.000 0.308 107 V C -0.587 175.603 176.094 0.158 0.000 1.062 107 V CA -0.741 61.637 62.300 0.130 0.000 0.901 107 V CB 2.138 34.022 31.823 0.103 0.000 1.003 107 V HN 0.766 nan 8.190 nan 0.000 0.425 108 L N 5.714 127.064 121.223 0.211 0.000 2.380 108 L HA 0.364 4.704 4.340 -0.000 0.000 0.273 108 L C 1.814 178.777 176.870 0.155 0.000 1.138 108 L CA 0.475 55.426 54.840 0.186 0.000 0.832 108 L CB 0.876 43.071 42.059 0.227 0.000 1.124 108 L HN 0.840 nan 8.230 nan 0.000 0.454 109 G N 1.292 110.155 108.800 0.105 0.000 2.498 109 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.219 109 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.219 109 G C 0.708 175.684 174.900 0.127 0.000 1.119 109 G CA 0.619 45.780 45.100 0.101 0.000 0.766 109 G HN 0.874 nan 8.290 nan 0.000 0.552 110 D N -0.877 119.588 120.400 0.109 0.000 2.501 110 D HA 0.051 4.691 4.640 -0.000 0.000 0.226 110 D C 0.032 176.350 176.300 0.029 0.000 1.198 110 D CA -0.585 53.457 54.000 0.070 0.000 0.830 110 D CB -0.736 40.088 40.800 0.041 0.000 1.014 110 D HN 0.147 nan 8.370 nan 0.000 0.496 111 N N 0.624 119.375 118.700 0.085 0.000 2.456 111 N HA 0.444 5.184 4.740 -0.000 0.000 0.288 111 N C -1.165 174.349 175.510 0.006 0.000 1.059 111 N CA -0.578 52.491 53.050 0.032 0.000 0.946 111 N CB 2.151 40.760 38.487 0.204 0.000 1.150 111 N HN 0.093 nan 8.380 nan 0.000 0.479 112 L N 3.301 124.400 121.223 -0.208 0.000 2.406 112 L HA 0.446 4.786 4.340 -0.000 0.000 0.272 112 L C -1.618 175.085 176.870 -0.278 0.000 0.980 112 L CA -0.651 54.108 54.840 -0.134 0.000 0.831 112 L CB 0.939 42.831 42.059 -0.279 0.000 1.253 112 L HN 0.528 nan 8.230 nan 0.000 0.406 113 Y N 3.784 124.102 120.300 0.030 0.000 2.487 113 Y HA 0.629 5.179 4.550 -0.000 0.000 0.337 113 Y C -0.938 174.887 175.900 -0.127 0.000 1.076 113 Y CA -0.453 57.533 58.100 -0.190 0.000 1.115 113 Y CB 2.019 40.133 38.460 -0.576 0.000 1.235 113 Y HN 0.460 nan 8.280 nan 0.000 0.468 114 Y N 0.000 120.196 120.300 -0.174 0.000 2.474 114 Y HA 0.614 5.164 4.550 -0.000 0.000 0.326 114 Y C -0.582 175.393 175.900 0.126 0.000 1.160 114 Y CA -0.727 57.377 58.100 0.006 0.000 1.056 114 Y CB 2.067 40.654 38.460 0.212 0.000 1.330 114 Y HN 0.771 nan 8.280 nan 0.000 0.447 115 G N 2.675 111.197 108.800 -0.462 0.000 2.368 115 G HA2 0.256 4.216 3.960 -0.000 0.000 0.303 115 G HA3 0.256 4.216 3.960 -0.000 0.000 0.303 115 G C -2.201 172.694 174.900 -0.009 0.000 1.590 115 G CA -1.119 43.936 45.100 -0.074 0.000 0.938 115 G HN 1.005 nan 8.290 nan 0.000 0.675 116 H N 0.770 119.768 119.070 -0.119 0.000 3.034 116 H HA 0.380 4.936 4.556 -0.000 0.000 0.324 116 H C 0.905 176.264 175.328 0.052 0.000 1.015 116 H CA 2.072 58.090 56.048 -0.049 0.000 1.429 116 H CB 0.664 30.386 29.762 -0.067 0.000 1.429 116 H HN 0.683 nan 8.280 nan 0.000 0.585 117 D N 2.581 122.665 120.400 -0.526 0.000 3.076 117 D HA -0.270 4.370 4.640 -0.000 0.000 0.218 117 D C 0.682 177.059 176.300 0.128 0.000 1.156 117 D CA 1.061 54.902 54.000 -0.265 0.000 0.921 117 D CB -1.713 38.901 40.800 -0.310 0.000 1.113 117 D HN 0.519 nan 8.370 nan 0.000 0.418 118 F N 0.373 120.388 119.950 0.107 0.000 2.216 118 F HA -0.102 4.425 4.527 -0.000 0.000 0.300 118 F C 2.176 177.976 175.800 0.000 0.000 1.085 118 F CA 2.344 60.409 58.000 0.108 0.000 1.326 118 F CB -0.382 38.661 39.000 0.070 0.000 1.027 118 F HN 0.385 nan 8.300 nan 0.000 0.497 119 H N -0.924 118.055 119.070 -0.152 0.000 2.495 119 H HA -0.016 4.540 4.556 -0.000 0.000 0.287 119 H C 1.779 176.970 175.328 -0.228 0.000 1.033 119 H CA 1.630 57.524 56.048 -0.257 0.000 1.307 119 H CB -0.005 29.680 29.762 -0.129 0.000 1.401 119 H HN 0.230 nan 8.280 nan 0.000 0.555 120 E N 0.287 120.401 120.200 -0.142 0.000 2.152 120 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 120 E C 1.997 178.473 176.600 -0.207 0.000 0.983 120 E CA 0.757 57.051 56.400 -0.177 0.000 0.818 120 E CB -0.114 29.543 29.700 -0.071 0.000 0.758 120 E HN 0.439 nan 8.360 nan 0.000 0.467 121 L N 0.172 121.271 121.223 -0.206 0.000 2.056 121 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 121 L C 1.789 178.453 176.870 -0.344 0.000 1.078 121 L CA 1.528 56.239 54.840 -0.215 0.000 0.749 121 L CB -0.304 41.615 42.059 -0.232 0.000 0.901 121 L HN 0.141 nan 8.230 nan 0.000 0.433 122 L N -0.601 120.299 121.223 -0.538 0.000 2.017 122 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 122 L C 2.558 179.180 176.870 -0.413 0.000 1.073 122 L CA 1.340 55.874 54.840 -0.510 0.000 0.745 122 L CB -1.461 40.277 42.059 -0.535 0.000 0.894 122 L HN 0.468 nan 8.230 nan 0.000 0.432 123 G N -0.701 107.866 108.800 -0.389 0.000 2.446 123 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 123 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 123 G C 1.706 176.448 174.900 -0.263 0.000 1.168 123 G CA 1.019 45.931 45.100 -0.312 0.000 0.771 123 G HN 0.383 nan 8.290 nan 0.000 0.551 124 S N 1.184 116.739 115.700 -0.242 0.000 2.365 124 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 124 S C 2.738 177.177 174.600 -0.268 0.000 1.039 124 S CA 1.485 59.565 58.200 -0.200 0.000 1.033 124 S CB -0.442 62.669 63.200 -0.148 0.000 0.887 124 S HN 0.622 nan 8.310 nan 0.000 0.447 125 A N 0.618 123.195 122.820 -0.406 0.000 1.898 125 A HA 0.049 4.369 4.320 -0.000 0.000 0.214 125 A C 2.211 179.388 177.584 -0.678 0.000 1.183 125 A CA 1.502 53.169 52.037 -0.617 0.000 0.622 125 A CB -0.859 17.585 19.000 -0.926 0.000 0.824 125 A HN 0.432 nan 8.150 nan 0.000 0.444 126 S N -0.855 114.453 115.700 -0.653 0.000 2.507 126 S HA -0.122 4.347 4.470 -0.000 0.000 0.235 126 S C 1.815 176.355 174.600 -0.100 0.000 0.988 126 S CA 1.331 59.392 58.200 -0.233 0.000 0.944 126 S CB -0.266 62.932 63.200 -0.003 0.000 0.762 126 S HN 0.688 nan 8.310 nan 0.000 0.526 127 Q N -0.017 119.694 119.800 -0.150 0.000 2.384 127 Q HA 0.210 4.550 4.340 -0.000 0.000 0.207 127 Q C 0.191 176.145 176.000 -0.078 0.000 0.904 127 Q CA -0.080 55.672 55.803 -0.086 0.000 0.933 127 Q CB 0.364 29.051 28.738 -0.085 0.000 1.077 127 Q HN 0.336 nan 8.270 nan 0.000 0.522 128 R N 1.244 121.678 120.500 -0.110 0.000 2.640 128 R HA -0.036 4.304 4.340 -0.000 0.000 0.270 128 R C 0.281 176.558 176.300 -0.039 0.000 1.024 128 R CA 0.673 56.723 56.100 -0.082 0.000 1.085 128 R CB 0.252 30.486 30.300 -0.111 0.000 0.963 128 R HN 0.304 nan 8.270 nan 0.000 0.426 129 Q N 0.370 120.158 119.800 -0.020 0.000 2.189 129 Q HA 0.111 4.451 4.340 -0.000 0.000 0.221 129 Q C -0.180 175.831 176.000 0.017 0.000 0.848 129 Q CA 0.056 55.861 55.803 0.003 0.000 1.007 129 Q CB 1.255 29.995 28.738 0.002 0.000 1.116 129 Q HN 0.487 nan 8.270 nan 0.000 0.481 130 T N -1.318 113.243 114.554 0.013 0.000 2.840 130 T HA 0.551 4.901 4.350 -0.000 0.000 0.317 130 T C -0.296 174.424 174.700 0.033 0.000 1.401 130 T CA 0.362 62.483 62.100 0.035 0.000 1.028 130 T CB 1.310 70.192 68.868 0.024 0.000 1.317 130 T HN 0.482 nan 8.240 nan 0.000 0.495 131 G N 1.426 110.287 108.800 0.101 0.000 2.641 131 G HA2 0.339 4.299 3.960 -0.000 0.000 0.254 131 G HA3 0.339 4.299 3.960 -0.000 0.000 0.254 131 G C -0.071 174.746 174.900 -0.139 0.000 1.315 131 G CA -0.087 45.074 45.100 0.103 0.000 0.907 131 G HN 1.651 nan 8.290 nan 0.000 0.572 132 A N -1.000 121.581 122.820 -0.399 0.000 2.374 132 A HA 0.901 5.221 4.320 -0.000 0.000 0.317 132 A C 0.011 177.368 177.584 -0.379 0.000 1.094 132 A CA 0.617 52.305 52.037 -0.582 0.000 0.765 132 A CB 1.792 20.174 19.000 -1.031 0.000 1.268 132 A HN 1.886 nan 8.150 nan 0.000 0.438 133 S N 0.147 115.628 115.700 -0.364 0.000 2.532 133 S HA 0.712 5.182 4.470 -0.000 0.000 0.299 133 S C -0.204 174.154 174.600 -0.404 0.000 1.105 133 S CA -0.380 57.594 58.200 -0.376 0.000 1.018 133 S CB 1.358 64.304 63.200 -0.422 0.000 1.021 133 S HN 1.689 nan 8.310 nan 0.000 0.483 134 V N -0.379 119.236 119.914 -0.500 0.000 3.167 134 V HA 0.851 4.971 4.120 -0.000 0.000 0.310 134 V C -1.744 173.883 176.094 -0.779 0.000 1.207 134 V CA -1.146 60.869 62.300 -0.475 0.000 1.059 134 V CB 1.388 33.141 31.823 -0.117 0.000 1.079 134 V HN 0.686 nan 8.190 nan 0.000 0.446 135 F N 0.518 120.403 119.950 -0.108 0.000 2.540 135 F HA 0.891 5.418 4.527 -0.000 0.000 0.317 135 F C 0.447 176.221 175.800 -0.043 0.000 1.104 135 F CA -0.342 57.605 58.000 -0.087 0.000 0.913 135 F CB 2.117 41.021 39.000 -0.160 0.000 1.170 135 F HN 0.890 nan 8.300 nan 0.000 0.450 136 A N 2.931 125.894 122.820 0.238 0.000 2.317 136 A HA 0.709 5.029 4.320 -0.000 0.000 0.327 136 A C -2.078 175.796 177.584 0.484 0.000 1.178 136 A CA -0.591 51.640 52.037 0.323 0.000 0.817 136 A CB 0.679 19.912 19.000 0.388 0.000 1.189 136 A HN 0.760 nan 8.150 nan 0.000 0.489 137 Y N 2.487 122.963 120.300 0.293 0.000 2.386 137 Y HA 0.309 4.859 4.550 -0.000 0.000 0.334 137 Y C -0.054 175.954 175.900 0.179 0.000 1.002 137 Y CA -0.587 57.678 58.100 0.275 0.000 1.068 137 Y CB 1.153 39.697 38.460 0.141 0.000 1.203 137 Y HN 0.831 nan 8.280 nan 0.000 0.443 138 H N 5.774 124.615 119.070 -0.382 0.000 2.964 138 H HA 0.454 5.010 4.556 -0.000 0.000 0.328 138 H C -0.715 174.418 175.328 -0.326 0.000 1.030 138 H CA 1.130 56.797 56.048 -0.636 0.000 1.445 138 H CB 0.565 29.933 29.762 -0.657 0.000 1.449 138 H HN 0.642 nan 8.280 nan 0.000 0.581 139 V N 3.137 122.878 119.914 -0.289 0.000 3.181 139 V HA 0.181 4.301 4.120 -0.000 0.000 0.308 139 V C 0.560 176.608 176.094 -0.077 0.000 1.214 139 V CA -0.976 61.312 62.300 -0.019 0.000 1.053 139 V CB 1.625 33.522 31.823 0.124 0.000 1.069 139 V HN 0.593 nan 8.190 nan 0.000 0.441 140 L N 0.178 121.416 121.223 0.025 0.000 2.131 140 L HA 0.343 4.683 4.340 -0.000 0.000 0.206 140 L C 1.082 177.966 176.870 0.023 0.000 1.087 140 L CA 1.896 56.750 54.840 0.023 0.000 0.767 140 L CB -0.326 41.755 42.059 0.036 0.000 0.917 140 L HN 0.863 nan 8.230 nan 0.000 0.441 141 D N 0.357 120.799 120.400 0.069 0.000 2.863 141 D HA 0.199 4.839 4.640 -0.000 0.000 0.323 141 D C -1.691 174.706 176.300 0.162 0.000 1.286 141 D CA -1.188 52.862 54.000 0.084 0.000 0.921 141 D CB 0.587 41.425 40.800 0.064 0.000 1.024 141 D HN 0.259 nan 8.370 nan 0.000 0.505 142 P HA -0.208 nan 4.420 nan 0.000 0.218 142 P C 1.350 178.764 177.300 0.190 0.000 1.146 142 P CA 1.048 64.268 63.100 0.200 0.000 0.813 142 P CB 0.334 32.085 31.700 0.085 0.000 0.778 143 E N 1.081 121.337 120.200 0.093 0.000 2.331 143 E HA -0.187 4.163 4.350 -0.000 0.000 0.199 143 E C 1.520 178.114 176.600 -0.010 0.000 1.008 143 E CA 0.919 57.345 56.400 0.044 0.000 0.843 143 E CB -0.677 29.034 29.700 0.018 0.000 0.761 143 E HN 0.316 nan 8.360 nan 0.000 0.507 144 R N -0.696 119.755 120.500 -0.081 0.000 2.317 144 R HA 0.196 4.536 4.340 -0.000 0.000 0.208 144 R C -0.091 175.897 176.300 -0.519 0.000 0.914 144 R CA 0.186 56.086 56.100 -0.334 0.000 1.060 144 R CB 0.204 30.185 30.300 -0.532 0.000 1.015 144 R HN 0.170 nan 8.270 nan 0.000 0.498 145 Y N -1.907 118.455 120.300 0.103 0.000 2.876 145 Y HA 0.454 5.004 4.550 -0.000 0.000 0.317 145 Y C 0.844 176.821 175.900 0.129 0.000 1.369 145 Y CA -1.470 56.719 58.100 0.148 0.000 1.101 145 Y CB 0.532 39.128 38.460 0.227 0.000 1.346 145 Y HN -0.153 nan 8.280 nan 0.000 0.505 146 G N 0.723 109.742 108.800 0.365 0.000 2.380 146 G HA2 0.464 4.424 3.960 -0.000 0.000 0.262 146 G HA3 0.464 4.424 3.960 -0.000 0.000 0.262 146 G C -1.253 173.776 174.900 0.215 0.000 1.243 146 G CA -0.144 45.097 45.100 0.235 0.000 0.865 146 G HN 0.299 nan 8.290 nan 0.000 0.513 147 V N 2.778 122.783 119.914 0.151 0.000 2.513 147 V HA 0.525 4.645 4.120 -0.000 0.000 0.299 147 V C -0.071 176.062 176.094 0.065 0.000 1.035 147 V CA -0.841 61.538 62.300 0.130 0.000 0.889 147 V CB 1.751 33.644 31.823 0.115 0.000 0.988 147 V HN 0.581 nan 8.190 nan 0.000 0.440 148 V N 4.413 124.352 119.914 0.042 0.000 2.495 148 V HA 0.575 4.695 4.120 -0.000 0.000 0.298 148 V C -0.275 175.681 176.094 -0.231 0.000 1.031 148 V CA -0.268 61.954 62.300 -0.129 0.000 0.871 148 V CB 1.696 33.388 31.823 -0.219 0.000 0.988 148 V HN 1.036 nan 8.190 nan 0.000 0.432 149 E N 5.007 125.037 120.200 -0.284 0.000 2.191 149 E HA 0.504 4.854 4.350 -0.000 0.000 0.278 149 E C -1.622 174.722 176.600 -0.426 0.000 0.972 149 E CA -0.539 55.740 56.400 -0.201 0.000 0.804 149 E CB 1.266 30.925 29.700 -0.069 0.000 1.110 149 E HN 0.625 nan 8.360 nan 0.000 0.394 150 F N 2.166 122.125 119.950 0.016 0.000 2.507 150 F HA 0.222 4.749 4.527 -0.000 0.000 0.327 150 F C 0.557 176.360 175.800 0.004 0.000 1.068 150 F CA -0.879 57.115 58.000 -0.011 0.000 0.965 150 F CB 1.082 40.052 39.000 -0.051 0.000 1.192 150 F HN 0.472 nan 8.300 nan 0.000 0.476 151 D N -0.011 120.500 120.400 0.184 0.000 2.447 151 D HA 0.082 4.722 4.640 -0.000 0.000 0.265 151 D C 0.474 176.839 176.300 0.107 0.000 1.250 151 D CA -0.344 53.724 54.000 0.113 0.000 1.046 151 D CB 0.378 41.221 40.800 0.070 0.000 1.095 151 D HN 0.618 nan 8.370 nan 0.000 0.555 152 Q N -0.824 119.016 119.800 0.067 0.000 2.369 152 Q HA 0.038 4.377 4.340 -0.000 0.000 0.206 152 Q C 1.680 177.697 176.000 0.029 0.000 0.963 152 Q CA 1.099 56.930 55.803 0.046 0.000 0.894 152 Q CB -0.106 28.653 28.738 0.035 0.000 0.965 152 Q HN 0.730 nan 8.270 nan 0.000 0.475 153 G N -0.062 108.759 108.800 0.035 0.000 2.985 153 G HA2 0.214 4.174 3.960 -0.000 0.000 0.209 153 G HA3 0.214 4.174 3.960 -0.000 0.000 0.209 153 G C 0.897 175.806 174.900 0.016 0.000 1.165 153 G CA 0.229 45.341 45.100 0.020 0.000 0.776 153 G HN 0.429 nan 8.290 nan 0.000 0.541 154 G N 0.104 108.922 108.800 0.030 0.000 2.153 154 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.252 154 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.252 154 G C 0.319 175.314 174.900 0.158 0.000 0.994 154 G CA 0.615 45.703 45.100 -0.020 0.000 0.698 154 G HN 0.847 nan 8.290 nan 0.000 0.521 155 K N 0.363 120.886 120.400 0.205 0.000 2.183 155 K HA 0.742 5.062 4.320 -0.000 0.000 0.274 155 K C 0.686 177.401 176.600 0.192 0.000 1.009 155 K CA -0.160 56.246 56.287 0.198 0.000 0.888 155 K CB 1.106 33.658 32.500 0.087 0.000 1.078 155 K HN 0.743 nan 8.250 nan 0.000 0.459 156 A N 5.180 128.059 122.820 0.100 0.000 2.548 156 A HA 0.166 4.486 4.320 -0.000 0.000 0.247 156 A C 0.816 178.326 177.584 -0.124 0.000 1.067 156 A CA -0.097 51.817 52.037 -0.206 0.000 0.757 156 A CB -0.648 18.237 19.000 -0.192 0.000 0.996 156 A HN 0.935 nan 8.150 nan 0.000 0.504 157 I N 0.241 120.721 120.570 -0.150 0.000 4.338 157 I HA 0.333 4.503 4.170 -0.000 0.000 0.329 157 I C 0.261 176.338 176.117 -0.068 0.000 1.378 157 I CA 0.370 61.627 61.300 -0.072 0.000 1.170 157 I CB 0.040 38.021 38.000 -0.031 0.000 1.206 157 I HN 0.570 nan 8.210 nan 0.000 0.432 158 S N 0.960 116.600 115.700 -0.101 0.000 2.567 158 S HA 0.748 5.218 4.470 -0.000 0.000 0.270 158 S C -1.402 173.155 174.600 -0.071 0.000 1.152 158 S CA -0.699 57.464 58.200 -0.061 0.000 0.835 158 S CB 2.101 65.280 63.200 -0.035 0.000 1.115 158 S HN 0.233 nan 8.310 nan 0.000 0.459 159 L N 1.285 122.490 121.223 -0.029 0.000 2.464 159 L HA 0.655 4.995 4.340 -0.000 0.000 0.266 159 L C -0.871 176.011 176.870 0.020 0.000 0.965 159 L CA -0.441 54.395 54.840 -0.006 0.000 0.833 159 L CB 2.205 44.269 42.059 0.008 0.000 1.296 159 L HN 0.820 nan 8.230 nan 0.000 0.405 160 E N 1.689 121.911 120.200 0.037 0.000 2.293 160 E HA 0.399 4.749 4.350 -0.000 0.000 0.270 160 E C -1.434 175.206 176.600 0.067 0.000 0.879 160 E CA -0.951 55.476 56.400 0.045 0.000 0.756 160 E CB 3.224 32.947 29.700 0.038 0.000 1.208 160 E HN 0.326 nan 8.360 nan 0.000 0.428 161 E N 1.999 122.236 120.200 0.063 0.000 2.174 161 E HA 0.126 4.476 4.350 -0.000 0.000 0.282 161 E C -1.011 175.625 176.600 0.061 0.000 0.992 161 E CA -0.420 56.027 56.400 0.077 0.000 0.803 161 E CB 0.564 30.304 29.700 0.066 0.000 1.090 161 E HN 0.395 nan 8.360 nan 0.000 0.396 162 K N 3.747 124.187 120.400 0.067 0.000 3.540 162 K HA -0.152 4.168 4.320 -0.000 0.000 0.274 162 K C -2.140 174.478 176.600 0.030 0.000 0.890 162 K CA 0.536 56.844 56.287 0.035 0.000 0.701 162 K CB -1.218 31.286 32.500 0.007 0.000 1.523 162 K HN 0.512 nan 8.250 nan 0.000 0.450 163 P HA -0.021 nan 4.420 nan 0.000 0.276 163 P C 1.001 178.316 177.300 0.025 0.000 1.230 163 P CA -0.073 63.047 63.100 0.032 0.000 0.776 163 P CB 0.786 32.510 31.700 0.040 0.000 0.888 164 L N 1.629 122.863 121.223 0.018 0.000 2.083 164 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 164 L C 1.044 177.925 176.870 0.018 0.000 1.083 164 L CA 1.662 56.510 54.840 0.014 0.000 0.752 164 L CB -0.333 41.733 42.059 0.011 0.000 0.899 164 L HN 0.459 nan 8.230 nan 0.000 0.433 165 E N 0.109 120.323 120.200 0.022 0.000 2.916 165 E HA 0.241 4.591 4.350 -0.000 0.000 0.217 165 E C -2.276 174.343 176.600 0.032 0.000 1.100 165 E CA -1.873 54.542 56.400 0.025 0.000 0.891 165 E CB 0.804 30.517 29.700 0.022 0.000 1.311 165 E HN 0.078 nan 8.360 nan 0.000 0.421 166 P HA -0.058 nan 4.420 nan 0.000 0.264 166 P C 0.149 177.478 177.300 0.049 0.000 1.183 166 P CA 0.201 63.330 63.100 0.048 0.000 0.763 166 P CB 0.784 32.515 31.700 0.052 0.000 0.807 167 K N 0.515 120.947 120.400 0.054 0.000 2.459 167 K HA 0.082 4.402 4.320 -0.000 0.000 0.193 167 K C 0.921 177.574 176.600 0.088 0.000 1.030 167 K CA 0.389 56.712 56.287 0.059 0.000 1.026 167 K CB 0.125 32.652 32.500 0.045 0.000 0.809 167 K HN 0.666 nan 8.250 nan 0.000 0.504 168 S N -1.570 114.191 115.700 0.101 0.000 2.757 168 S HA 0.264 4.733 4.470 -0.000 0.000 0.285 168 S C -0.632 174.011 174.600 0.072 0.000 1.196 168 S CA -1.030 57.257 58.200 0.146 0.000 0.856 168 S CB 0.665 64.036 63.200 0.285 0.000 1.212 168 S HN -0.071 nan 8.310 nan 0.000 0.516 169 N N -0.173 118.518 118.700 -0.015 0.000 2.238 169 N HA 0.259 4.999 4.740 -0.000 0.000 0.222 169 N C -1.465 173.791 175.510 -0.424 0.000 1.133 169 N CA 0.156 53.016 53.050 -0.317 0.000 0.854 169 N CB 0.003 38.066 38.487 -0.706 0.000 1.041 169 N HN 0.523 nan 8.380 nan 0.000 0.510 170 Y N 0.995 121.312 120.300 0.030 0.000 2.404 170 Y HA 0.461 5.011 4.550 -0.000 0.000 0.344 170 Y C 0.567 176.540 175.900 0.121 0.000 0.970 170 Y CA -0.850 57.321 58.100 0.119 0.000 1.180 170 Y CB 0.959 39.595 38.460 0.294 0.000 1.138 170 Y HN -0.067 nan 8.280 nan 0.000 0.510 171 A N 3.247 126.190 122.820 0.204 0.000 2.316 171 A HA 0.596 4.915 4.320 -0.000 0.000 0.284 171 A C -0.551 177.086 177.584 0.089 0.000 1.115 171 A CA -0.651 51.485 52.037 0.165 0.000 0.812 171 A CB 0.429 19.478 19.000 0.082 0.000 1.064 171 A HN 0.540 nan 8.150 nan 0.000 0.489 172 V N 2.915 122.877 119.914 0.081 0.000 2.488 172 V HA 0.298 4.418 4.120 -0.000 0.000 0.277 172 V C 1.292 177.284 176.094 -0.170 0.000 1.046 172 V CA 0.307 62.620 62.300 0.022 0.000 0.986 172 V CB 0.629 32.532 31.823 0.132 0.000 0.989 172 V HN 1.155 nan 8.190 nan 0.000 0.475 173 T N 2.138 116.423 114.554 -0.448 0.000 2.729 173 T HA 0.338 4.688 4.350 -0.000 0.000 0.298 173 T C 0.936 175.381 174.700 -0.425 0.000 1.013 173 T CA 0.068 61.636 62.100 -0.886 0.000 0.957 173 T CB 1.067 69.066 68.868 -1.448 0.000 1.130 173 T HN 0.814 nan 8.240 nan 0.000 0.526 174 G N 0.340 109.031 108.800 -0.182 0.000 3.943 174 G HA2 0.472 4.432 3.960 -0.000 0.000 0.275 174 G HA3 0.472 4.432 3.960 -0.000 0.000 0.275 174 G C -0.707 174.055 174.900 -0.231 0.000 1.234 174 G CA -0.324 44.724 45.100 -0.087 0.000 1.522 174 G HN 0.613 nan 8.290 nan 0.000 0.636 175 L N 0.711 121.558 121.223 -0.626 0.000 2.441 175 L HA 0.676 5.016 4.340 -0.000 0.000 0.270 175 L C -1.835 174.741 176.870 -0.490 0.000 0.973 175 L CA -1.746 52.876 54.840 -0.363 0.000 0.842 175 L CB 1.099 43.022 42.059 -0.227 0.000 1.239 175 L HN 0.194 nan 8.230 nan 0.000 0.406 176 Y N 4.606 124.883 120.300 -0.039 0.000 2.406 176 Y HA 0.643 5.193 4.550 -0.000 0.000 0.340 176 Y C -0.917 174.714 175.900 -0.449 0.000 0.975 176 Y CA -0.697 57.299 58.100 -0.173 0.000 1.056 176 Y CB 1.850 40.268 38.460 -0.070 0.000 1.210 176 Y HN 0.373 nan 8.280 nan 0.000 0.448 177 F N 2.678 122.403 119.950 -0.375 0.000 2.444 177 F HA 0.579 5.106 4.527 -0.000 0.000 0.342 177 F C -0.807 174.623 175.800 -0.616 0.000 1.121 177 F CA -1.253 56.550 58.000 -0.328 0.000 0.997 177 F CB 0.948 39.831 39.000 -0.195 0.000 1.130 177 F HN 0.361 nan 8.300 nan 0.000 0.454 178 Y N 1.188 121.549 120.300 0.101 0.000 2.512 178 Y HA 0.349 4.899 4.550 -0.000 0.000 0.348 178 Y C -0.015 175.915 175.900 0.049 0.000 0.990 178 Y CA -1.325 56.764 58.100 -0.018 0.000 1.033 178 Y CB 1.562 39.978 38.460 -0.073 0.000 1.259 178 Y HN 0.593 nan 8.280 nan 0.000 0.461 179 D N -0.390 120.150 120.400 0.234 0.000 2.475 179 D HA 0.081 4.721 4.640 -0.000 0.000 0.286 179 D C 0.123 176.522 176.300 0.164 0.000 1.205 179 D CA -0.321 53.782 54.000 0.172 0.000 1.092 179 D CB 0.365 41.256 40.800 0.151 0.000 1.147 179 D HN 0.612 nan 8.370 nan 0.000 0.575 180 Q N -1.156 118.709 119.800 0.108 0.000 2.365 180 Q HA 0.050 4.390 4.340 -0.000 0.000 0.203 180 Q C 1.277 177.296 176.000 0.033 0.000 0.929 180 Q CA 0.234 56.075 55.803 0.064 0.000 0.948 180 Q CB 0.180 28.941 28.738 0.038 0.000 1.043 180 Q HN 0.450 nan 8.270 nan 0.000 0.505 181 Q N -0.570 119.259 119.800 0.048 0.000 2.402 181 Q HA 0.001 4.341 4.340 -0.000 0.000 0.206 181 Q C 1.998 177.926 176.000 -0.119 0.000 0.919 181 Q CA 0.236 56.007 55.803 -0.052 0.000 0.923 181 Q CB 0.379 29.044 28.738 -0.121 0.000 1.048 181 Q HN 0.185 nan 8.270 nan 0.000 0.515 182 V N 0.284 120.143 119.914 -0.093 0.000 2.343 182 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 182 V C 2.035 177.927 176.094 -0.336 0.000 1.051 182 V CA 1.416 63.504 62.300 -0.354 0.000 1.036 182 V CB -0.073 31.274 31.823 -0.793 0.000 0.654 182 V HN 0.171 nan 8.190 nan 0.000 0.451 183 V N 0.386 120.203 119.914 -0.162 0.000 2.343 183 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 183 V C 2.315 178.368 176.094 -0.067 0.000 1.051 183 V CA 2.494 64.765 62.300 -0.049 0.000 1.036 183 V CB -0.707 31.133 31.823 0.030 0.000 0.654 183 V HN 0.606 nan 8.190 nan 0.000 0.451 184 D N -0.434 119.916 120.400 -0.084 0.000 2.183 184 D HA -0.032 4.608 4.640 -0.000 0.000 0.203 184 D C 2.036 178.271 176.300 -0.108 0.000 0.969 184 D CA 0.972 54.925 54.000 -0.078 0.000 0.842 184 D CB -0.069 40.687 40.800 -0.074 0.000 0.957 184 D HN 0.393 nan 8.370 nan 0.000 0.484 185 I N 0.961 121.433 120.570 -0.163 0.000 2.315 185 I HA -0.213 3.956 4.170 -0.000 0.000 0.248 185 I C 2.353 178.386 176.117 -0.140 0.000 1.117 185 I CA 0.826 62.018 61.300 -0.180 0.000 1.404 185 I CB -0.054 37.786 38.000 -0.266 0.000 1.071 185 I HN -0.081 nan 8.210 nan 0.000 0.419 186 A N 0.959 123.693 122.820 -0.143 0.000 1.969 186 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 186 A C 2.318 179.882 177.584 -0.033 0.000 1.169 186 A CA 1.089 53.080 52.037 -0.077 0.000 0.635 186 A CB -0.461 18.522 19.000 -0.029 0.000 0.810 186 A HN 0.347 nan 8.150 nan 0.000 0.445 187 R N -0.103 120.378 120.500 -0.033 0.000 2.148 187 R HA -0.065 4.275 4.340 -0.000 0.000 0.227 187 R C 0.275 176.561 176.300 -0.024 0.000 1.103 187 R CA 1.261 57.351 56.100 -0.017 0.000 0.983 187 R CB -0.305 29.986 30.300 -0.015 0.000 0.874 187 R HN 0.356 nan 8.270 nan 0.000 0.451 188 D N 0.619 120.996 120.400 -0.038 0.000 2.328 188 D HA 0.108 4.748 4.640 -0.000 0.000 0.221 188 D C 0.389 176.670 176.300 -0.032 0.000 1.072 188 D CA 0.232 54.211 54.000 -0.035 0.000 0.850 188 D CB 0.152 40.926 40.800 -0.045 0.000 0.922 188 D HN 0.105 nan 8.370 nan 0.000 0.516 189 L N 0.681 121.886 121.223 -0.030 0.000 2.453 189 L HA 0.201 4.541 4.340 -0.000 0.000 0.261 189 L C 0.864 177.726 176.870 -0.013 0.000 1.179 189 L CA -0.057 54.769 54.840 -0.023 0.000 0.813 189 L CB 0.630 42.678 42.059 -0.020 0.000 1.110 189 L HN -0.341 nan 8.230 nan 0.000 0.466 190 K N 1.343 121.737 120.400 -0.010 0.000 2.328 190 K HA 0.509 4.829 4.320 -0.000 0.000 0.246 190 K C -2.470 174.129 176.600 -0.001 0.000 0.955 190 K CA -2.051 54.233 56.287 -0.005 0.000 0.817 190 K CB 1.481 33.977 32.500 -0.006 0.000 1.208 190 K HN 0.174 nan 8.250 nan 0.000 0.432 191 P HA -0.011 nan 4.420 nan 0.000 0.266 191 P C -0.064 177.239 177.300 0.004 0.000 1.195 191 P CA 0.125 63.227 63.100 0.004 0.000 0.768 191 P CB 0.491 32.194 31.700 0.005 0.000 0.838 192 S N 3.778 119.482 115.700 0.007 0.000 2.634 192 S HA 0.269 4.739 4.470 -0.000 0.000 0.261 192 S C -1.512 173.093 174.600 0.007 0.000 1.271 192 S CA -0.873 57.332 58.200 0.008 0.000 0.985 192 S CB -0.192 63.015 63.200 0.012 0.000 0.968 192 S HN 0.232 nan 8.310 nan 0.000 0.568 193 P HA -0.110 nan 4.420 nan 0.000 0.216 193 P C 1.171 178.476 177.300 0.007 0.000 1.153 193 P CA 1.392 64.496 63.100 0.006 0.000 0.858 193 P CB -0.060 31.644 31.700 0.007 0.000 0.789 194 R N -1.726 118.779 120.500 0.008 0.000 2.285 194 R HA 0.112 4.452 4.340 -0.000 0.000 0.213 194 R C 1.348 177.652 176.300 0.008 0.000 1.068 194 R CA 0.886 56.990 56.100 0.008 0.000 1.004 194 R CB -0.728 29.578 30.300 0.009 0.000 0.873 194 R HN 0.223 nan 8.270 nan 0.000 0.467 195 G N 0.960 109.765 108.800 0.008 0.000 2.149 195 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.235 195 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.235 195 G C -0.478 174.429 174.900 0.010 0.000 1.018 195 G CA -0.238 44.867 45.100 0.008 0.000 0.728 195 G HN 0.238 nan 8.290 nan 0.000 0.508 196 E N -0.578 119.630 120.200 0.013 0.000 2.277 196 E HA 0.545 4.895 4.350 -0.000 0.000 0.266 196 E C 0.157 176.767 176.600 0.015 0.000 0.901 196 E CA -0.941 55.469 56.400 0.016 0.000 0.782 196 E CB 1.688 31.400 29.700 0.021 0.000 1.228 196 E HN 0.240 nan 8.360 nan 0.000 0.424 197 L N 2.482 123.715 121.223 0.016 0.000 2.295 197 L HA 0.196 4.536 4.340 -0.000 0.000 0.288 197 L C 0.432 177.314 176.870 0.020 0.000 1.079 197 L CA -0.236 54.612 54.840 0.014 0.000 0.830 197 L CB 0.129 42.197 42.059 0.015 0.000 1.200 197 L HN 0.148 nan 8.230 nan 0.000 0.438 198 E N 2.995 123.205 120.200 0.017 0.000 2.200 198 E HA 0.080 4.430 4.350 -0.000 0.000 0.283 198 E C 0.771 177.377 176.600 0.010 0.000 1.015 198 E CA -0.456 55.957 56.400 0.023 0.000 0.819 198 E CB 2.638 32.355 29.700 0.027 0.000 1.081 198 E HN 0.473 nan 8.360 nan 0.000 0.397 199 I N 2.887 123.458 120.570 0.002 0.000 2.454 199 I HA -0.226 3.944 4.170 -0.000 0.000 0.254 199 I C 1.913 178.021 176.117 -0.015 0.000 1.156 199 I CA 1.550 62.819 61.300 -0.053 0.000 1.433 199 I CB -0.006 37.890 38.000 -0.174 0.000 1.082 199 I HN 0.461 nan 8.210 nan 0.000 0.432 200 T N 0.172 114.748 114.554 0.035 0.000 2.833 200 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 200 T C 1.502 176.228 174.700 0.044 0.000 1.054 200 T CA 1.560 63.698 62.100 0.063 0.000 1.135 200 T CB -0.269 68.645 68.868 0.078 0.000 0.869 200 T HN 0.355 nan 8.240 nan 0.000 0.466 201 D N 0.693 121.107 120.400 0.023 0.000 2.178 201 D HA -0.032 4.608 4.640 -0.000 0.000 0.202 201 D C 2.208 178.510 176.300 0.003 0.000 0.974 201 D CA 0.484 54.490 54.000 0.010 0.000 0.841 201 D CB -0.404 40.395 40.800 -0.003 0.000 0.953 201 D HN 0.203 nan 8.370 nan 0.000 0.478 202 V N 1.654 121.562 119.914 -0.011 0.000 2.255 202 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 202 V C 2.043 178.210 176.094 0.121 0.000 1.051 202 V CA 1.533 63.820 62.300 -0.022 0.000 1.018 202 V CB -0.428 31.320 31.823 -0.124 0.000 0.641 202 V HN 0.178 nan 8.190 nan 0.000 0.445 203 N N -0.131 118.655 118.700 0.142 0.000 2.223 203 N HA -0.156 4.584 4.740 -0.000 0.000 0.185 203 N C 1.953 177.559 175.510 0.160 0.000 1.016 203 N CA 1.210 54.383 53.050 0.205 0.000 0.863 203 N CB -0.427 38.152 38.487 0.154 0.000 0.983 203 N HN 0.448 nan 8.380 nan 0.000 0.429 204 R N 0.745 121.299 120.500 0.091 0.000 2.092 204 R HA 0.045 4.385 4.340 -0.000 0.000 0.231 204 R C 1.983 178.311 176.300 0.047 0.000 1.119 204 R CA 1.065 57.198 56.100 0.055 0.000 0.970 204 R CB -0.092 30.224 30.300 0.027 0.000 0.864 204 R HN 0.147 nan 8.270 nan 0.000 0.440 205 A N 0.040 122.877 122.820 0.028 0.000 1.908 205 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 205 A C 1.836 179.395 177.584 -0.041 0.000 1.181 205 A CA 1.263 53.273 52.037 -0.044 0.000 0.627 205 A CB -0.791 18.136 19.000 -0.121 0.000 0.818 205 A HN 0.474 nan 8.150 nan 0.000 0.445 206 Y N -1.109 119.187 120.300 -0.006 0.000 2.293 206 Y HA -0.101 4.449 4.550 -0.000 0.000 0.291 206 Y C 2.197 178.095 175.900 -0.003 0.000 1.137 206 Y CA 1.239 59.342 58.100 0.005 0.000 1.202 206 Y CB -0.219 38.264 38.460 0.038 0.000 0.990 206 Y HN 0.361 nan 8.280 nan 0.000 0.537 207 L N 0.396 121.703 121.223 0.139 0.000 2.056 207 L HA -0.157 4.182 4.340 -0.000 0.000 0.207 207 L C 1.880 178.771 176.870 0.035 0.000 1.078 207 L CA 1.816 56.695 54.840 0.066 0.000 0.749 207 L CB -0.481 41.599 42.059 0.035 0.000 0.901 207 L HN 0.138 nan 8.230 nan 0.000 0.433 208 E N -0.646 119.567 120.200 0.021 0.000 2.268 208 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 208 E C 1.709 178.308 176.600 -0.002 0.000 0.995 208 E CA 0.758 57.159 56.400 0.001 0.000 0.836 208 E CB -0.003 29.691 29.700 -0.011 0.000 0.763 208 E HN 0.455 nan 8.360 nan 0.000 0.491 209 R N -0.589 119.912 120.500 0.002 0.000 2.359 209 R HA 0.126 4.466 4.340 -0.000 0.000 0.231 209 R C 0.813 177.123 176.300 0.017 0.000 0.913 209 R CA 0.426 56.524 56.100 -0.003 0.000 1.075 209 R CB 0.716 31.002 30.300 -0.023 0.000 1.087 209 R HN 0.166 nan 8.270 nan 0.000 0.515 210 G N 1.333 110.149 108.800 0.027 0.000 2.179 210 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.257 210 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.257 210 G C 0.341 175.265 174.900 0.041 0.000 1.010 210 G CA 0.222 45.337 45.100 0.026 0.000 0.736 210 G HN 0.457 nan 8.290 nan 0.000 0.513 211 Q N -1.339 118.510 119.800 0.081 0.000 2.135 211 Q HA 0.437 4.777 4.340 -0.000 0.000 0.231 211 Q C 0.187 176.251 176.000 0.107 0.000 0.817 211 Q CA -0.418 55.451 55.803 0.109 0.000 1.073 211 Q CB 1.027 29.871 28.738 0.177 0.000 1.176 211 Q HN 0.451 nan 8.270 nan 0.000 0.478 212 L N 0.783 122.045 121.223 0.065 0.000 2.272 212 L HA 0.441 4.780 4.340 -0.000 0.000 0.289 212 L C -0.571 176.265 176.870 -0.056 0.000 1.032 212 L CA -0.115 54.719 54.840 -0.009 0.000 0.810 212 L CB 1.836 43.912 42.059 0.029 0.000 1.205 212 L HN -0.129 nan 8.230 nan 0.000 0.422 213 S N 4.512 120.141 115.700 -0.119 0.000 2.442 213 S HA 0.672 5.142 4.470 -0.000 0.000 0.297 213 S C -0.797 173.694 174.600 -0.181 0.000 1.131 213 S CA -0.574 57.547 58.200 -0.132 0.000 1.092 213 S CB 0.808 63.912 63.200 -0.159 0.000 0.998 213 S HN 0.478 nan 8.310 nan 0.000 0.478 214 V N 6.268 126.112 119.914 -0.116 0.000 2.326 214 V HA 0.462 4.582 4.120 -0.000 0.000 0.281 214 V C -0.258 175.797 176.094 -0.065 0.000 1.015 214 V CA -0.680 61.563 62.300 -0.096 0.000 0.823 214 V CB 1.286 33.123 31.823 0.023 0.000 1.009 214 V HN 0.818 nan 8.190 nan 0.000 0.436 215 E N 3.979 124.077 120.200 -0.171 0.000 2.214 215 E HA 0.474 4.824 4.350 -0.000 0.000 0.274 215 E C -0.575 176.073 176.600 0.080 0.000 0.977 215 E CA -0.831 55.535 56.400 -0.058 0.000 0.827 215 E CB 2.657 32.315 29.700 -0.070 0.000 1.130 215 E HN 0.331 nan 8.360 nan 0.000 0.394 216 I N 2.289 122.908 120.570 0.081 0.000 2.529 216 I HA 0.118 4.288 4.170 -0.000 0.000 0.284 216 I C 0.581 176.848 176.117 0.251 0.000 1.082 216 I CA -0.030 61.347 61.300 0.129 0.000 1.406 216 I CB 0.283 38.293 38.000 0.017 0.000 1.405 216 I HN 0.435 nan 8.210 nan 0.000 0.548 217 M N 5.939 125.742 119.600 0.338 0.000 2.055 217 M HA 0.454 4.934 4.480 -0.000 0.000 0.347 217 M C 0.336 176.937 176.300 0.503 0.000 1.123 217 M CA -0.390 55.136 55.300 0.377 0.000 1.035 217 M CB 0.790 33.559 32.600 0.282 0.000 1.484 217 M HN 0.692 nan 8.290 nan 0.000 0.428 218 G N 3.624 112.719 108.800 0.491 0.000 2.634 218 G HA2 0.143 4.103 3.960 -0.000 0.000 0.255 218 G HA3 0.143 4.103 3.960 -0.000 0.000 0.255 218 G C 0.712 175.773 174.900 0.268 0.000 1.205 218 G CA -0.666 44.622 45.100 0.312 0.000 0.884 218 G HN 0.982 nan 8.290 nan 0.000 0.549 219 R N -0.127 120.424 120.500 0.085 0.000 2.200 219 R HA -0.061 4.279 4.340 -0.000 0.000 0.234 219 R C 2.117 178.482 176.300 0.108 0.000 1.127 219 R CA 1.374 57.483 56.100 0.015 0.000 0.989 219 R CB -0.682 29.588 30.300 -0.051 0.000 0.869 219 R HN 0.510 nan 8.270 nan 0.000 0.459 220 G N 0.692 109.544 108.800 0.086 0.000 2.462 220 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.220 220 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.220 220 G C 0.077 175.004 174.900 0.044 0.000 1.121 220 G CA 0.450 45.559 45.100 0.016 0.000 0.758 220 G HN 0.311 nan 8.290 nan 0.000 0.559 221 Y N -0.064 120.391 120.300 0.259 0.000 2.354 221 Y HA 0.563 5.113 4.550 -0.000 0.000 0.322 221 Y C 0.541 176.642 175.900 0.334 0.000 1.253 221 Y CA -0.726 57.528 58.100 0.255 0.000 1.272 221 Y CB 1.379 39.966 38.460 0.212 0.000 1.255 221 Y HN 0.114 nan 8.280 nan 0.000 0.500 222 A N 1.708 124.758 122.820 0.385 0.000 2.288 222 A HA 0.466 4.786 4.320 -0.000 0.000 0.320 222 A C -1.908 175.661 177.584 -0.025 0.000 1.217 222 A CA -0.441 51.703 52.037 0.179 0.000 0.840 222 A CB 0.051 19.087 19.000 0.060 0.000 1.179 222 A HN 0.773 nan 8.150 nan 0.000 0.504 223 W N 5.197 126.216 121.300 -0.469 0.000 2.453 223 W HA 0.609 5.268 4.660 -0.000 0.000 0.310 223 W C -1.906 174.275 176.519 -0.564 0.000 1.000 223 W CA -0.946 55.917 57.345 -0.803 0.000 1.367 223 W CB 0.665 29.267 29.460 -1.431 0.000 1.269 223 W HN 0.543 nan 8.180 nan 0.000 0.418 224 L N 5.404 126.106 121.223 -0.869 0.000 2.334 224 L HA 0.561 4.901 4.340 -0.000 0.000 0.273 224 L C -0.292 176.087 176.870 -0.819 0.000 1.013 224 L CA -0.999 53.371 54.840 -0.783 0.000 0.816 224 L CB 1.860 43.584 42.059 -0.559 0.000 1.278 224 L HN 0.432 nan 8.230 nan 0.000 0.431 225 D N -1.457 118.562 120.400 -0.636 0.000 2.646 225 D HA 0.265 4.904 4.640 -0.000 0.000 0.245 225 D C 0.154 176.305 176.300 -0.247 0.000 1.099 225 D CA -0.601 53.150 54.000 -0.416 0.000 0.849 225 D CB 1.911 42.493 40.800 -0.363 0.000 1.448 225 D HN 0.526 nan 8.370 nan 0.000 0.489 226 T N -0.072 114.382 114.554 -0.168 0.000 3.330 226 T HA 0.298 4.648 4.350 -0.000 0.000 0.249 226 T C 1.566 176.208 174.700 -0.097 0.000 0.980 226 T CA -0.198 61.828 62.100 -0.123 0.000 0.920 226 T CB -0.133 68.681 68.868 -0.090 0.000 1.065 226 T HN 0.523 nan 8.240 nan 0.000 0.588 227 G N 1.849 110.583 108.800 -0.110 0.000 2.443 227 G HA2 0.110 4.069 3.960 -0.000 0.000 0.219 227 G HA3 0.110 4.069 3.960 -0.000 0.000 0.219 227 G C 0.787 175.598 174.900 -0.149 0.000 1.131 227 G CA 0.838 45.871 45.100 -0.111 0.000 0.775 227 G HN 0.760 nan 8.290 nan 0.000 0.547 228 T N -4.631 109.835 114.554 -0.146 0.000 2.916 228 T HA 0.430 4.780 4.350 -0.000 0.000 0.292 228 T C 0.755 175.382 174.700 -0.121 0.000 1.055 228 T CA -0.516 61.470 62.100 -0.190 0.000 1.009 228 T CB 1.771 70.558 68.868 -0.134 0.000 1.118 228 T HN 0.255 nan 8.240 nan 0.000 0.497 229 H N 0.333 119.381 119.070 -0.036 0.000 2.357 229 H HA -0.128 4.428 4.556 -0.000 0.000 0.296 229 H C 1.465 176.773 175.328 -0.033 0.000 1.108 229 H CA 2.052 58.083 56.048 -0.027 0.000 1.273 229 H CB 0.111 29.862 29.762 -0.017 0.000 1.367 229 H HN 0.617 nan 8.280 nan 0.000 0.498 230 D N -0.238 120.216 120.400 0.090 0.000 2.103 230 D HA -0.116 4.524 4.640 -0.000 0.000 0.199 230 D C 2.453 178.745 176.300 -0.013 0.000 0.978 230 D CA 1.530 55.549 54.000 0.031 0.000 0.829 230 D CB -0.376 40.432 40.800 0.014 0.000 0.981 230 D HN 0.424 nan 8.370 nan 0.000 0.464 231 S N 0.915 116.588 115.700 -0.045 0.000 2.402 231 S HA -0.134 4.336 4.470 -0.000 0.000 0.229 231 S C 2.025 176.571 174.600 -0.090 0.000 1.021 231 S CA 0.430 58.577 58.200 -0.088 0.000 0.974 231 S CB -0.513 62.614 63.200 -0.122 0.000 0.800 231 S HN 0.149 nan 8.310 nan 0.000 0.484 232 L N 1.186 122.375 121.223 -0.057 0.000 2.042 232 L HA 0.104 4.444 4.340 -0.000 0.000 0.210 232 L C 2.193 179.045 176.870 -0.030 0.000 1.076 232 L CA 1.523 56.337 54.840 -0.045 0.000 0.749 232 L CB -1.145 40.915 42.059 0.001 0.000 0.893 232 L HN 0.414 nan 8.230 nan 0.000 0.432 233 L N -0.349 120.869 121.223 -0.008 0.000 2.027 233 L HA -0.148 4.192 4.340 -0.000 0.000 0.206 233 L C 2.406 179.267 176.870 -0.015 0.000 1.074 233 L CA 1.707 56.547 54.840 -0.000 0.000 0.745 233 L CB -0.690 41.374 42.059 0.009 0.000 0.898 233 L HN 0.376 nan 8.230 nan 0.000 0.433 234 E N -0.385 119.795 120.200 -0.033 0.000 2.085 234 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 234 E C 2.149 178.720 176.600 -0.049 0.000 0.994 234 E CA 1.176 57.553 56.400 -0.038 0.000 0.801 234 E CB -0.309 29.353 29.700 -0.063 0.000 0.743 234 E HN 0.668 nan 8.360 nan 0.000 0.453 235 A N 1.079 123.838 122.820 -0.101 0.000 1.902 235 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 235 A C 2.428 179.983 177.584 -0.048 0.000 1.181 235 A CA 1.672 53.628 52.037 -0.134 0.000 0.623 235 A CB -1.119 17.756 19.000 -0.208 0.000 0.818 235 A HN 0.371 nan 8.150 nan 0.000 0.443 236 G N -0.870 107.914 108.800 -0.028 0.000 2.440 236 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 236 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 236 G C 1.622 176.496 174.900 -0.043 0.000 1.154 236 G CA 1.388 46.502 45.100 0.023 0.000 0.767 236 G HN 0.555 nan 8.290 nan 0.000 0.552 237 Q N -0.450 119.329 119.800 -0.036 0.000 2.230 237 Q HA 0.035 4.375 4.340 -0.000 0.000 0.202 237 Q C 1.980 177.935 176.000 -0.075 0.000 0.963 237 Q CA 0.891 56.644 55.803 -0.083 0.000 0.866 237 Q CB -0.485 28.229 28.738 -0.039 0.000 0.931 237 Q HN 0.458 nan 8.270 nan 0.000 0.452 238 F N -0.281 119.566 119.950 -0.172 0.000 2.113 238 F HA -0.140 4.387 4.527 -0.000 0.000 0.297 238 F C 1.580 177.246 175.800 -0.222 0.000 1.103 238 F CA 1.113 59.010 58.000 -0.171 0.000 1.248 238 F CB -0.095 38.815 39.000 -0.150 0.000 0.999 238 F HN 0.084 nan 8.300 nan 0.000 0.475 239 I N 0.762 121.327 120.570 -0.008 0.000 2.226 239 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 239 I C 2.724 178.640 176.117 -0.334 0.000 1.100 239 I CA 1.482 62.704 61.300 -0.129 0.000 1.374 239 I CB -2.155 35.876 38.000 0.051 0.000 1.057 239 I HN 0.242 nan 8.210 nan 0.000 0.413 240 A N 0.254 122.709 122.820 -0.609 0.000 1.933 240 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 240 A C 2.436 179.739 177.584 -0.469 0.000 1.175 240 A CA 2.265 53.709 52.037 -0.988 0.000 0.628 240 A CB -1.027 17.068 19.000 -1.508 0.000 0.814 240 A HN 0.395 nan 8.150 nan 0.000 0.444 241 T N 0.560 114.892 114.554 -0.370 0.000 2.684 241 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 241 T C 1.811 176.344 174.700 -0.278 0.000 1.036 241 T CA 1.602 63.533 62.100 -0.282 0.000 1.148 241 T CB -0.407 68.296 68.868 -0.276 0.000 0.863 241 T HN 0.391 nan 8.240 nan 0.000 0.436 242 L N 0.551 121.557 121.223 -0.362 0.000 2.017 242 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 242 L C 2.747 179.507 176.870 -0.182 0.000 1.073 242 L CA 1.450 56.112 54.840 -0.297 0.000 0.745 242 L CB -0.569 41.244 42.059 -0.410 0.000 0.894 242 L HN 0.308 nan 8.230 nan 0.000 0.432 243 E N 0.068 120.163 120.200 -0.175 0.000 2.110 243 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 243 E C 1.759 178.320 176.600 -0.065 0.000 0.988 243 E CA 0.957 57.303 56.400 -0.090 0.000 0.804 243 E CB -0.097 29.594 29.700 -0.015 0.000 0.745 243 E HN 0.476 nan 8.360 nan 0.000 0.458 244 N N 0.629 119.278 118.700 -0.085 0.000 2.457 244 N HA -0.086 4.654 4.740 -0.000 0.000 0.180 244 N C 1.703 177.186 175.510 -0.045 0.000 1.050 244 N CA 0.519 53.540 53.050 -0.047 0.000 0.906 244 N CB 0.096 38.553 38.487 -0.049 0.000 0.968 244 N HN 0.004 nan 8.380 nan 0.000 0.445 245 R N 1.423 121.884 120.500 -0.065 0.000 2.080 245 R HA 0.127 4.467 4.340 -0.000 0.000 0.222 245 R C 1.736 178.021 176.300 -0.025 0.000 1.107 245 R CA 1.347 57.418 56.100 -0.049 0.000 0.980 245 R CB -0.173 30.086 30.300 -0.069 0.000 0.879 245 R HN 0.229 nan 8.270 nan 0.000 0.439 246 Q N -1.269 118.518 119.800 -0.022 0.000 2.339 246 Q HA 0.223 4.563 4.340 -0.000 0.000 0.205 246 Q C 0.695 176.713 176.000 0.030 0.000 0.925 246 Q CA 0.626 56.434 55.803 0.009 0.000 0.898 246 Q CB 0.556 29.307 28.738 0.022 0.000 1.013 246 Q HN 0.547 nan 8.270 nan 0.000 0.504 247 G N 1.242 110.055 108.800 0.021 0.000 2.153 247 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.252 247 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.252 247 G C -0.095 174.867 174.900 0.103 0.000 0.994 247 G CA 0.295 45.425 45.100 0.051 0.000 0.698 247 G HN 0.191 nan 8.290 nan 0.000 0.521 248 L N -1.063 120.198 121.223 0.064 0.000 2.319 248 L HA 0.707 5.047 4.340 -0.000 0.000 0.267 248 L C 0.415 177.222 176.870 -0.106 0.000 1.011 248 L CA -1.135 53.777 54.840 0.120 0.000 0.818 248 L CB 1.844 43.995 42.059 0.154 0.000 1.316 248 L HN -0.042 nan 8.230 nan 0.000 0.432 249 K N 0.491 120.742 120.400 -0.247 0.000 2.203 249 K HA 0.605 4.925 4.320 -0.000 0.000 0.251 249 K C -1.229 175.354 176.600 -0.028 0.000 0.944 249 K CA -0.803 55.302 56.287 -0.303 0.000 0.829 249 K CB 2.619 34.681 32.500 -0.731 0.000 1.125 249 K HN 0.194 nan 8.250 nan 0.000 0.430 250 V N 1.887 121.830 119.914 0.047 0.000 2.509 250 V HA 0.268 4.388 4.120 -0.000 0.000 0.284 250 V C 0.246 176.415 176.094 0.125 0.000 1.047 250 V CA -0.080 62.319 62.300 0.165 0.000 0.952 250 V CB 0.980 32.918 31.823 0.191 0.000 0.988 250 V HN 1.040 nan 8.190 nan 0.000 0.469 251 A N 3.239 126.143 122.820 0.141 0.000 2.610 251 A HA -0.204 4.116 4.320 -0.000 0.000 0.299 251 A C 0.413 177.995 177.584 -0.003 0.000 1.487 251 A CA 0.697 52.754 52.037 0.033 0.000 0.743 251 A CB -1.805 17.121 19.000 -0.123 0.000 1.070 251 A HN 1.622 nan 8.150 nan 0.000 0.439 252 C N 0.914 120.234 119.300 0.033 0.000 2.223 252 C HA 0.704 5.164 4.460 -0.000 0.000 0.324 252 C C -0.409 174.499 174.990 -0.137 0.000 1.196 252 C CA -1.541 57.498 59.018 0.036 0.000 1.628 252 C CB 0.255 28.027 27.740 0.053 0.000 2.229 252 C HN 0.482 nan 8.230 nan 0.000 0.486 253 P HA -0.087 nan 4.420 nan 0.000 0.218 253 P C 1.169 178.142 177.300 -0.545 0.000 1.149 253 P CA 1.485 64.266 63.100 -0.532 0.000 0.817 253 P CB 0.258 31.321 31.700 -1.061 0.000 0.785 254 E N -0.024 119.803 120.200 -0.623 0.000 2.058 254 E HA -0.227 4.122 4.350 -0.000 0.000 0.194 254 E C 2.071 178.576 176.600 -0.159 0.000 0.997 254 E CA 1.355 57.517 56.400 -0.397 0.000 0.801 254 E CB -0.787 28.758 29.700 -0.260 0.000 0.746 254 E HN 0.429 nan 8.360 nan 0.000 0.450 255 E N 0.536 120.660 120.200 -0.126 0.000 2.077 255 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 255 E C 2.011 178.599 176.600 -0.020 0.000 0.989 255 E CA 1.133 57.507 56.400 -0.044 0.000 0.800 255 E CB -0.125 29.572 29.700 -0.005 0.000 0.746 255 E HN 0.271 nan 8.360 nan 0.000 0.452 256 I N 0.882 121.407 120.570 -0.076 0.000 2.252 256 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 256 I C 2.601 178.619 176.117 -0.164 0.000 1.102 256 I CA 0.868 62.101 61.300 -0.113 0.000 1.385 256 I CB -0.320 37.623 38.000 -0.095 0.000 1.064 256 I HN 0.214 nan 8.210 nan 0.000 0.414 257 A N 0.347 123.121 122.820 -0.078 0.000 1.877 257 A HA -0.299 4.021 4.320 -0.000 0.000 0.216 257 A C 2.302 179.886 177.584 0.000 0.000 1.186 257 A CA 1.690 53.736 52.037 0.016 0.000 0.620 257 A CB -1.082 18.037 19.000 0.200 0.000 0.822 257 A HN 0.534 nan 8.150 nan 0.000 0.443 258 Y N 0.700 120.945 120.300 -0.093 0.000 2.181 258 Y HA -0.181 4.369 4.550 -0.000 0.000 0.288 258 Y C 2.391 178.212 175.900 -0.132 0.000 1.146 258 Y CA 2.024 60.075 58.100 -0.083 0.000 1.164 258 Y CB -0.251 38.156 38.460 -0.088 0.000 0.982 258 Y HN 0.273 nan 8.280 nan 0.000 0.515 259 R N -0.255 120.126 120.500 -0.199 0.000 2.148 259 R HA -0.087 4.253 4.340 -0.000 0.000 0.223 259 R C 1.775 177.861 176.300 -0.356 0.000 1.088 259 R CA 1.216 57.131 56.100 -0.308 0.000 0.985 259 R CB -0.153 30.029 30.300 -0.197 0.000 0.880 259 R HN 0.444 nan 8.270 nan 0.000 0.451 260 Q N 0.656 120.196 119.800 -0.434 0.000 2.403 260 Q HA 0.048 4.388 4.340 -0.000 0.000 0.203 260 Q C -0.037 175.704 176.000 -0.432 0.000 0.932 260 Q CA 0.230 55.687 55.803 -0.577 0.000 0.945 260 Q CB 0.656 28.663 28.738 -1.217 0.000 1.045 260 Q HN 0.156 nan 8.270 nan 0.000 0.511 261 K N -1.347 118.878 120.400 -0.292 0.000 3.341 261 K HA -0.171 4.149 4.320 -0.000 0.000 0.305 261 K C 0.196 176.875 176.600 0.132 0.000 1.270 261 K CA 0.811 57.033 56.287 -0.109 0.000 0.897 261 K CB -2.025 30.435 32.500 -0.067 0.000 1.264 261 K HN 0.337 nan 8.250 nan 0.000 0.468 262 W N 1.154 122.464 121.300 0.017 0.000 2.800 262 W HA 0.265 4.925 4.660 -0.000 0.000 0.249 262 W C 1.469 178.035 176.519 0.077 0.000 1.294 262 W CA 0.253 57.629 57.345 0.051 0.000 1.402 262 W CB -0.244 29.258 29.460 0.070 0.000 1.126 262 W HN 0.328 nan 8.180 nan 0.000 0.652 263 I N -1.424 119.317 120.570 0.285 0.000 2.969 263 I HA 0.497 4.667 4.170 -0.000 0.000 0.307 263 I C -0.447 175.799 176.117 0.214 0.000 1.149 263 I CA -1.183 60.258 61.300 0.235 0.000 1.008 263 I CB 2.105 40.257 38.000 0.253 0.000 1.232 263 I HN -0.275 nan 8.210 nan 0.000 0.435 264 D N 3.230 123.746 120.400 0.193 0.000 2.549 264 D HA 0.571 5.211 4.640 -0.000 0.000 0.270 264 D C 1.094 177.554 176.300 0.267 0.000 1.181 264 D CA -0.224 53.899 54.000 0.206 0.000 1.070 264 D CB 1.014 41.890 40.800 0.127 0.000 1.154 264 D HN 0.684 nan 8.370 nan 0.000 0.602 265 A N -0.185 122.795 122.820 0.266 0.000 1.908 265 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 265 A C 2.165 179.773 177.584 0.041 0.000 1.181 265 A CA 2.646 54.771 52.037 0.146 0.000 0.627 265 A CB -1.507 17.570 19.000 0.129 0.000 0.818 265 A HN 0.675 nan 8.150 nan 0.000 0.445 266 A N -1.073 121.784 122.820 0.061 0.000 1.902 266 A HA -0.204 4.115 4.320 -0.000 0.000 0.217 266 A C 2.124 179.733 177.584 0.043 0.000 1.181 266 A CA 1.815 53.875 52.037 0.039 0.000 0.623 266 A CB -0.521 18.505 19.000 0.045 0.000 0.818 266 A HN 0.620 nan 8.150 nan 0.000 0.443 267 Q N -1.234 118.608 119.800 0.071 0.000 2.079 267 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 267 Q C 2.043 178.083 176.000 0.066 0.000 0.974 267 Q CA 1.378 57.231 55.803 0.084 0.000 0.840 267 Q CB -0.262 28.551 28.738 0.124 0.000 0.898 267 Q HN 0.577 nan 8.270 nan 0.000 0.430 268 L N 1.024 122.261 121.223 0.023 0.000 2.017 268 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 268 L C 2.025 178.856 176.870 -0.064 0.000 1.073 268 L CA 2.032 56.834 54.840 -0.062 0.000 0.745 268 L CB -0.620 41.280 42.059 -0.266 0.000 0.894 268 L HN 0.211 nan 8.230 nan 0.000 0.432 269 E N -0.457 119.705 120.200 -0.063 0.000 2.085 269 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 269 E C 2.108 178.705 176.600 -0.005 0.000 0.994 269 E CA 1.706 58.077 56.400 -0.047 0.000 0.801 269 E CB -0.039 29.640 29.700 -0.036 0.000 0.743 269 E HN 0.505 nan 8.360 nan 0.000 0.453 270 K N -0.070 120.342 120.400 0.020 0.000 2.211 270 K HA -0.086 4.234 4.320 -0.000 0.000 0.203 270 K C 2.135 178.775 176.600 0.066 0.000 1.050 270 K CA 0.860 57.172 56.287 0.042 0.000 0.945 270 K CB -0.031 32.500 32.500 0.051 0.000 0.732 270 K HN 0.242 nan 8.250 nan 0.000 0.451 271 L N 0.308 121.580 121.223 0.081 0.000 2.217 271 L HA -0.086 4.254 4.340 -0.000 0.000 0.211 271 L C 2.435 179.372 176.870 0.111 0.000 1.107 271 L CA 0.600 55.517 54.840 0.130 0.000 0.783 271 L CB -0.386 41.777 42.059 0.173 0.000 0.919 271 L HN 0.166 nan 8.230 nan 0.000 0.442 272 A N -0.005 122.850 122.820 0.058 0.000 1.970 272 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 272 A C 2.564 180.182 177.584 0.056 0.000 1.170 272 A CA 1.161 53.227 52.037 0.048 0.000 0.645 272 A CB -0.452 18.541 19.000 -0.012 0.000 0.816 272 A HN 0.330 nan 8.150 nan 0.000 0.447 273 A N 1.078 123.925 122.820 0.044 0.000 1.869 273 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 273 A C 0.404 178.018 177.584 0.050 0.000 1.203 273 A CA 2.045 54.106 52.037 0.040 0.000 0.638 273 A CB -1.875 17.145 19.000 0.033 0.000 0.831 273 A HN 0.485 nan 8.150 nan 0.000 0.450 274 P HA -0.103 nan 4.420 nan 0.000 0.221 274 P C 0.942 178.284 177.300 0.070 0.000 1.145 274 P CA 1.018 64.155 63.100 0.062 0.000 0.795 274 P CB -0.128 31.616 31.700 0.073 0.000 0.775 275 L N -1.655 119.623 121.223 0.093 0.000 2.640 275 L HA 0.290 4.630 4.340 -0.000 0.000 0.230 275 L C 2.336 179.265 176.870 0.099 0.000 1.123 275 L CA 0.089 54.998 54.840 0.114 0.000 0.900 275 L CB -0.467 41.706 42.059 0.190 0.000 1.146 275 L HN -0.152 nan 8.230 nan 0.000 0.484 276 A N 0.197 123.058 122.820 0.069 0.000 2.070 276 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 276 A C 2.160 179.771 177.584 0.045 0.000 1.159 276 A CA 1.276 53.344 52.037 0.051 0.000 0.656 276 A CB -0.148 18.872 19.000 0.033 0.000 0.800 276 A HN 0.162 nan 8.150 nan 0.000 0.453 277 K N 0.330 120.756 120.400 0.043 0.000 2.288 277 K HA -0.053 4.267 4.320 -0.000 0.000 0.201 277 K C 0.270 176.893 176.600 0.038 0.000 1.048 277 K CA 0.950 57.257 56.287 0.034 0.000 0.956 277 K CB -0.486 32.030 32.500 0.027 0.000 0.746 277 K HN 0.910 nan 8.250 nan 0.000 0.461 278 N N -2.540 116.193 118.700 0.054 0.000 2.457 278 N HA 0.274 5.014 4.740 -0.000 0.000 0.290 278 N C 1.121 176.683 175.510 0.087 0.000 1.232 278 N CA -0.369 52.717 53.050 0.059 0.000 0.852 278 N CB 0.615 39.133 38.487 0.052 0.000 1.313 278 N HN -0.184 nan 8.380 nan 0.000 0.522 279 G N -0.898 107.951 108.800 0.082 0.000 2.450 279 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.220 279 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.220 279 G C 0.879 175.863 174.900 0.140 0.000 1.130 279 G CA 0.746 45.899 45.100 0.089 0.000 0.760 279 G HN 0.665 nan 8.290 nan 0.000 0.557 280 Y N 1.513 121.836 120.300 0.039 0.000 2.263 280 Y HA 0.100 4.650 4.550 -0.000 0.000 0.292 280 Y C 2.752 178.722 175.900 0.115 0.000 1.130 280 Y CA 1.378 59.520 58.100 0.071 0.000 1.179 280 Y CB -0.207 38.274 38.460 0.036 0.000 0.998 280 Y HN 0.131 nan 8.280 nan 0.000 0.532 281 G N -0.500 108.445 108.800 0.242 0.000 2.402 281 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 281 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 281 G C 1.386 176.321 174.900 0.058 0.000 1.162 281 G CA 0.806 45.989 45.100 0.138 0.000 0.777 281 G HN 0.434 nan 8.290 nan 0.000 0.539 282 Q N -0.910 118.932 119.800 0.069 0.000 2.112 282 Q HA -0.212 4.128 4.340 -0.000 0.000 0.206 282 Q C 2.214 178.232 176.000 0.029 0.000 0.987 282 Q CA 1.748 57.575 55.803 0.040 0.000 0.858 282 Q CB -0.373 28.395 28.738 0.051 0.000 0.905 282 Q HN 0.643 nan 8.270 nan 0.000 0.420 283 Y N 0.983 121.227 120.300 -0.095 0.000 2.181 283 Y HA -0.218 4.332 4.550 -0.000 0.000 0.288 283 Y C 1.716 177.511 175.900 -0.176 0.000 1.146 283 Y CA 1.363 59.379 58.100 -0.141 0.000 1.164 283 Y CB -0.165 38.174 38.460 -0.201 0.000 0.982 283 Y HN 0.027 nan 8.280 nan 0.000 0.515 284 L N 0.027 121.122 121.223 -0.214 0.000 2.042 284 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 284 L C 2.492 179.181 176.870 -0.301 0.000 1.076 284 L CA 1.818 56.469 54.840 -0.316 0.000 0.749 284 L CB -0.599 41.362 42.059 -0.164 0.000 0.893 284 L HN 0.173 nan 8.230 nan 0.000 0.432 285 K N -0.023 120.266 120.400 -0.185 0.000 2.026 285 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 285 K C 2.226 178.709 176.600 -0.195 0.000 1.048 285 K CA 1.448 57.638 56.287 -0.162 0.000 0.929 285 K CB -0.185 32.262 32.500 -0.089 0.000 0.713 285 K HN 0.146 nan 8.250 nan 0.000 0.439 286 R N 1.379 121.760 120.500 -0.197 0.000 2.127 286 R HA -0.109 4.231 4.340 -0.000 0.000 0.238 286 R C 1.973 178.127 176.300 -0.243 0.000 1.134 286 R CA 1.044 57.035 56.100 -0.181 0.000 0.975 286 R CB -0.236 29.982 30.300 -0.137 0.000 0.865 286 R HN 0.147 nan 8.270 nan 0.000 0.447 287 L N 0.512 121.509 121.223 -0.377 0.000 2.265 287 L HA -0.147 4.193 4.340 -0.000 0.000 0.215 287 L C 2.015 178.720 176.870 -0.275 0.000 1.117 287 L CA 0.802 55.424 54.840 -0.363 0.000 0.782 287 L CB -0.285 41.483 42.059 -0.485 0.000 0.914 287 L HN 0.305 nan 8.230 nan 0.000 0.441 288 L N -0.467 120.588 121.223 -0.279 0.000 2.465 288 L HA -0.075 4.265 4.340 -0.000 0.000 0.224 288 L C 1.908 178.715 176.870 -0.105 0.000 1.145 288 L CA 1.285 55.999 54.840 -0.210 0.000 0.834 288 L CB -0.410 41.533 42.059 -0.193 0.000 0.944 288 L HN 0.410 nan 8.230 nan 0.000 0.451 289 T N -4.860 109.631 114.554 -0.106 0.000 3.231 289 T HA 0.182 4.531 4.350 -0.000 0.000 0.292 289 T C 0.136 174.796 174.700 -0.067 0.000 1.001 289 T CA -0.449 61.610 62.100 -0.068 0.000 0.920 289 T CB 0.337 69.168 68.868 -0.060 0.000 1.140 289 T HN 0.171 nan 8.240 nan 0.000 0.525 290 E N 1.127 121.275 120.200 -0.087 0.000 2.248 290 E HA 0.442 4.792 4.350 -0.000 0.000 0.267 290 E C -1.242 175.287 176.600 -0.119 0.000 0.877 290 E CA -0.591 55.755 56.400 -0.091 0.000 0.759 290 E CB 1.870 31.513 29.700 -0.095 0.000 1.182 290 E HN 0.150 nan 8.360 nan 0.000 0.418 291 T N 2.637 117.096 114.554 -0.157 0.000 2.780 291 T HA 0.300 4.650 4.350 -0.000 0.000 0.294 291 T C -0.460 173.981 174.700 -0.432 0.000 0.949 291 T CA -0.441 61.492 62.100 -0.280 0.000 1.074 291 T CB 0.929 69.597 68.868 -0.334 0.000 0.910 291 T HN 0.191 nan 8.240 nan 0.000 0.501 292 V N 4.835 124.514 119.914 -0.391 0.000 2.384 292 V HA 0.369 4.489 4.120 -0.000 0.000 0.287 292 V C -0.579 175.292 176.094 -0.372 0.000 1.020 292 V CA -0.991 61.117 62.300 -0.319 0.000 0.850 292 V CB 0.383 32.129 31.823 -0.130 0.000 0.987 292 V HN 0.797 nan 8.190 nan 0.000 0.436 293 Y N 0.000 120.303 120.300 0.005 0.000 2.660 293 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 293 Y CA 0.000 58.100 58.100 0.001 0.000 1.940 293 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758