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 1fxo_1_C 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 0.000 176.599 176.600 -0.002 0.000 0.988 2 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 2 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 3 R N 3.718 124.228 120.500 0.017 0.000 2.338 3 R HA 0.396 4.736 4.340 -0.000 0.000 0.317 3 R C -0.864 175.445 176.300 0.014 0.000 0.968 3 R CA -0.695 55.426 56.100 0.035 0.000 0.849 3 R CB 1.126 31.478 30.300 0.087 0.000 1.128 3 R HN 0.535 nan 8.270 nan 0.000 0.448 4 K N 1.556 121.957 120.400 0.002 0.000 2.123 4 K HA 0.415 4.735 4.320 -0.000 0.000 0.259 4 K C -0.134 176.546 176.600 0.134 0.000 0.960 4 K CA -0.721 55.576 56.287 0.017 0.000 0.872 4 K CB 2.012 34.396 32.500 -0.194 0.000 1.079 4 K HN 0.708 nan 8.250 nan 0.000 0.440 5 G N 1.620 110.539 108.800 0.198 0.000 2.441 5 G HA2 0.686 4.646 3.960 -0.000 0.000 0.334 5 G HA3 0.686 4.646 3.960 -0.000 0.000 0.334 5 G C -0.743 174.231 174.900 0.124 0.000 1.161 5 G CA -0.673 44.499 45.100 0.120 0.000 0.935 5 G HN 0.471 nan 8.290 nan 0.000 0.488 6 I N 0.804 121.383 120.570 0.014 0.000 2.569 6 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 6 I C -0.777 175.286 176.117 -0.090 0.000 1.088 6 I CA -0.598 60.639 61.300 -0.104 0.000 1.047 6 I CB 2.482 40.392 38.000 -0.151 0.000 1.237 6 I HN 0.201 nan 8.210 nan 0.000 0.421 7 I N 6.548 127.037 120.570 -0.134 0.000 2.354 7 I HA 0.250 4.420 4.170 -0.000 0.000 0.286 7 I C -0.647 175.399 176.117 -0.118 0.000 1.007 7 I CA -0.714 60.532 61.300 -0.091 0.000 1.167 7 I CB 1.697 39.634 38.000 -0.105 0.000 1.320 7 I HN 0.313 nan 8.210 nan 0.000 0.458 8 L N 7.473 128.666 121.223 -0.050 0.000 2.268 8 L HA 0.527 4.867 4.340 -0.000 0.000 0.289 8 L C 0.469 177.334 176.870 -0.008 0.000 1.064 8 L CA 0.293 55.108 54.840 -0.042 0.000 0.824 8 L CB 0.827 42.879 42.059 -0.013 0.000 1.202 8 L HN 0.694 nan 8.230 nan 0.000 0.433 9 A N 4.075 126.870 122.820 -0.042 0.000 2.956 9 A HA 0.721 5.041 4.320 -0.000 0.000 0.294 9 A C 0.510 178.160 177.584 0.110 0.000 0.993 9 A CA 0.145 52.185 52.037 0.006 0.000 1.032 9 A CB -0.324 18.573 19.000 -0.172 0.000 1.129 9 A HN 0.772 nan 8.150 nan 0.000 0.505 10 G N -0.384 108.468 108.800 0.087 0.000 3.271 10 G HA2 0.724 4.684 3.960 -0.000 0.000 0.174 10 G HA3 0.724 4.684 3.960 -0.000 0.000 0.174 10 G C 0.515 175.467 174.900 0.086 0.000 1.385 10 G CA -0.321 44.841 45.100 0.103 0.000 0.979 10 G HN 1.787 nan 8.290 nan 0.000 0.610 11 G N -1.809 107.026 108.800 0.059 0.000 2.640 11 G HA2 0.304 4.264 3.960 -0.000 0.000 0.686 11 G HA3 0.304 4.264 3.960 -0.000 0.000 0.686 11 G C 0.860 175.772 174.900 0.020 0.000 1.229 11 G CA 0.584 45.707 45.100 0.039 0.000 0.796 11 G HN 1.802 nan 8.290 nan 0.000 0.654 12 S N 0.506 116.204 115.700 -0.005 0.000 2.407 12 S HA 0.024 4.494 4.470 -0.000 0.000 0.244 12 S C 2.934 177.491 174.600 -0.072 0.000 1.077 12 S CA 3.844 62.023 58.200 -0.035 0.000 1.159 12 S CB -0.545 62.621 63.200 -0.057 0.000 1.045 12 S HN 3.013 nan 8.310 nan 0.000 0.438 13 G N -0.881 107.851 108.800 -0.112 0.000 2.527 13 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.218 13 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.218 13 G C 1.280 175.850 174.900 -0.549 0.000 1.177 13 G CA 0.947 45.922 45.100 -0.208 0.000 0.695 13 G HN 0.708 nan 8.290 nan 0.000 0.517 14 T N 1.332 115.533 114.554 -0.590 0.000 2.721 14 T HA -0.217 4.133 4.350 -0.000 0.000 0.268 14 T C 2.209 176.694 174.700 -0.359 0.000 1.038 14 T CA 2.402 64.118 62.100 -0.640 0.000 1.145 14 T CB -0.268 68.452 68.868 -0.247 0.000 0.858 14 T HN 0.735 nan 8.240 nan 0.000 0.459 15 R N 0.999 121.361 120.500 -0.231 0.000 2.096 15 R HA -0.031 4.309 4.340 -0.000 0.000 0.235 15 R C 1.601 177.815 176.300 -0.143 0.000 1.127 15 R CA 1.384 57.394 56.100 -0.149 0.000 0.968 15 R CB -0.379 29.835 30.300 -0.143 0.000 0.861 15 R HN 0.386 nan 8.270 nan 0.000 0.440 16 L N 0.956 122.084 121.223 -0.159 0.000 2.685 16 L HA 0.244 4.584 4.340 -0.000 0.000 0.233 16 L C 0.139 177.131 176.870 0.203 0.000 1.173 16 L CA -0.442 54.329 54.840 -0.115 0.000 0.961 16 L CB -0.123 41.838 42.059 -0.164 0.000 1.217 16 L HN 0.223 nan 8.230 nan 0.000 0.478 17 H N 1.463 120.564 119.070 0.053 0.000 2.615 17 H HA 0.094 4.650 4.556 -0.000 0.000 0.363 17 H C -1.163 174.223 175.328 0.097 0.000 1.148 17 H CA -1.658 54.429 56.048 0.065 0.000 1.401 17 H CB 1.082 30.864 29.762 0.034 0.000 1.461 17 H HN -0.030 nan 8.280 nan 0.000 0.588 18 P HA 0.032 nan 4.420 nan 0.000 0.249 18 P C 0.907 178.238 177.300 0.053 0.000 1.229 18 P CA 0.427 63.551 63.100 0.039 0.000 0.788 18 P CB 0.187 31.882 31.700 -0.007 0.000 1.072 19 A N 1.411 124.313 122.820 0.137 0.000 1.883 19 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 19 A C 2.055 179.712 177.584 0.122 0.000 1.186 19 A CA 2.434 54.545 52.037 0.124 0.000 0.624 19 A CB -1.776 17.354 19.000 0.217 0.000 0.822 19 A HN 0.375 nan 8.150 nan 0.000 0.444 20 T N -1.830 112.847 114.554 0.205 0.000 3.219 20 T HA 0.332 4.682 4.350 -0.000 0.000 0.249 20 T C 1.357 176.156 174.700 0.165 0.000 1.099 20 T CA 0.275 62.500 62.100 0.208 0.000 0.988 20 T CB -0.157 68.856 68.868 0.242 0.000 0.999 20 T HN 0.291 nan 8.240 nan 0.000 0.550 21 L N 0.004 121.206 121.223 -0.036 0.000 2.240 21 L HA 0.178 4.518 4.340 -0.000 0.000 0.211 21 L C 2.878 179.701 176.870 -0.078 0.000 1.106 21 L CA 1.150 55.858 54.840 -0.219 0.000 0.793 21 L CB -0.350 41.533 42.059 -0.293 0.000 0.927 21 L HN 0.439 nan 8.230 nan 0.000 0.446 22 A N -0.714 122.084 122.820 -0.036 0.000 2.014 22 A HA 0.296 4.616 4.320 -0.000 0.000 0.210 22 A C 0.979 178.552 177.584 -0.017 0.000 1.188 22 A CA 0.323 52.342 52.037 -0.030 0.000 0.731 22 A CB 0.329 19.311 19.000 -0.029 0.000 0.858 22 A HN 0.241 nan 8.150 nan 0.000 0.464 23 I N 0.994 121.566 120.570 0.004 0.000 2.512 23 I HA 0.205 4.375 4.170 -0.000 0.000 0.287 23 I C -0.007 176.129 176.117 0.032 0.000 1.069 23 I CA -0.695 60.605 61.300 0.001 0.000 1.056 23 I CB 2.157 40.153 38.000 -0.006 0.000 1.229 23 I HN 0.207 nan 8.210 nan 0.000 0.429 24 S N 4.770 120.486 115.700 0.026 0.000 2.566 24 S HA 0.045 4.515 4.470 -0.000 0.000 0.280 24 S C 1.205 175.845 174.600 0.067 0.000 1.343 24 S CA -0.200 58.035 58.200 0.058 0.000 1.036 24 S CB 1.374 64.610 63.200 0.061 0.000 0.866 24 S HN 0.855 nan 8.310 nan 0.000 0.526 25 K N 1.800 122.246 120.400 0.077 0.000 2.030 25 K HA -0.326 3.994 4.320 -0.000 0.000 0.222 25 K C 2.051 178.714 176.600 0.106 0.000 1.056 25 K CA 2.535 58.866 56.287 0.074 0.000 0.957 25 K CB -0.511 32.023 32.500 0.058 0.000 0.727 25 K HN 0.784 nan 8.250 nan 0.000 0.452 26 Q N 0.229 120.128 119.800 0.166 0.000 2.364 26 Q HA -0.036 4.304 4.340 -0.000 0.000 0.209 26 Q C 1.726 177.894 176.000 0.280 0.000 0.977 26 Q CA 0.985 56.945 55.803 0.262 0.000 0.885 26 Q CB 0.062 29.025 28.738 0.375 0.000 0.941 26 Q HN 0.391 nan 8.270 nan 0.000 0.464 27 L N -0.354 120.949 121.223 0.134 0.000 2.567 27 L HA 0.126 4.466 4.340 -0.000 0.000 0.225 27 L C 0.010 176.901 176.870 0.035 0.000 1.119 27 L CA -0.188 54.667 54.840 0.026 0.000 0.871 27 L CB 0.180 42.152 42.059 -0.145 0.000 1.036 27 L HN 0.157 nan 8.230 nan 0.000 0.459 28 L N 2.838 124.097 121.223 0.060 0.000 2.361 28 L HA 0.211 4.551 4.340 -0.000 0.000 0.278 28 L C -1.933 174.973 176.870 0.060 0.000 1.113 28 L CA -1.822 53.046 54.840 0.047 0.000 0.849 28 L CB 0.327 42.417 42.059 0.052 0.000 1.155 28 L HN -0.168 nan 8.230 nan 0.000 0.452 29 P HA 0.045 nan 4.420 nan 0.000 0.272 29 P C -0.688 176.660 177.300 0.079 0.000 1.223 29 P CA -0.215 62.918 63.100 0.055 0.000 0.784 29 P CB 1.274 32.973 31.700 -0.002 0.000 0.923 30 V N 5.226 125.225 119.914 0.141 0.000 2.313 30 V HA 0.117 4.237 4.120 -0.000 0.000 0.278 30 V C 0.713 176.954 176.094 0.244 0.000 1.017 30 V CA 0.060 62.419 62.300 0.098 0.000 0.823 30 V CB -0.603 31.136 31.823 -0.141 0.000 1.010 30 V HN 0.722 nan 8.190 nan 0.000 0.443 31 Y N 4.666 124.994 120.300 0.047 0.000 2.782 31 Y HA -0.428 4.122 4.550 -0.000 0.000 0.474 31 Y C 1.363 177.298 175.900 0.057 0.000 1.124 31 Y CA 2.452 60.581 58.100 0.049 0.000 2.806 31 Y CB -0.929 37.565 38.460 0.056 0.000 1.130 31 Y HN 0.768 nan 8.280 nan 0.000 0.610 32 D N 1.525 121.820 120.400 -0.176 0.000 2.440 32 D HA 0.232 4.872 4.640 -0.000 0.000 0.216 32 D C -0.083 176.154 176.300 -0.106 0.000 1.150 32 D CA 0.538 54.372 54.000 -0.277 0.000 0.832 32 D CB 0.083 40.651 40.800 -0.387 0.000 0.992 32 D HN 0.704 nan 8.370 nan 0.000 0.502 33 K N -1.313 119.062 120.400 -0.042 0.000 2.575 33 K HA 0.506 4.826 4.320 -0.000 0.000 0.279 33 K C -3.502 172.987 176.600 -0.185 0.000 0.969 33 K CA -1.850 54.304 56.287 -0.221 0.000 0.868 33 K CB 1.248 33.631 32.500 -0.194 0.000 1.457 33 K HN -0.359 nan 8.250 nan 0.000 0.426 34 P HA -0.030 nan 4.420 nan 0.000 0.266 34 P C 0.667 178.032 177.300 0.108 0.000 1.195 34 P CA -0.295 62.693 63.100 -0.188 0.000 0.768 34 P CB 0.424 31.959 31.700 -0.275 0.000 0.838 35 M N 4.991 124.727 119.600 0.228 0.000 2.113 35 M HA -0.226 4.254 4.480 -0.000 0.000 0.255 35 M C 1.650 178.218 176.300 0.445 0.000 1.073 35 M CA 2.011 57.517 55.300 0.343 0.000 1.091 35 M CB -1.375 31.360 32.600 0.225 0.000 1.309 35 M HN 0.375 nan 8.290 nan 0.000 0.407 36 I N -0.603 120.206 120.570 0.398 0.000 2.530 36 I HA -0.318 3.852 4.170 -0.000 0.000 0.257 36 I C 1.433 177.824 176.117 0.457 0.000 1.179 36 I CA 1.158 62.699 61.300 0.401 0.000 1.440 36 I CB -0.243 38.004 38.000 0.412 0.000 1.087 36 I HN 0.353 nan 8.210 nan 0.000 0.440 37 Y N 0.101 120.529 120.300 0.214 0.000 2.274 37 Y HA -0.258 4.292 4.550 -0.000 0.000 0.290 37 Y C 2.159 178.078 175.900 0.033 0.000 1.145 37 Y CA 1.185 59.330 58.100 0.075 0.000 1.203 37 Y CB -1.268 37.137 38.460 -0.091 0.000 0.984 37 Y HN 0.263 nan 8.280 nan 0.000 0.533 38 Y N 0.085 120.583 120.300 0.331 0.000 2.092 38 Y HA -0.141 4.409 4.550 -0.000 0.000 0.282 38 Y C 0.042 176.102 175.900 0.266 0.000 1.126 38 Y CA 1.438 59.701 58.100 0.271 0.000 1.111 38 Y CB -2.110 36.482 38.460 0.220 0.000 0.987 38 Y HN 0.042 nan 8.280 nan 0.000 0.489 39 P HA -0.161 nan 4.420 nan 0.000 0.218 39 P C 1.780 179.217 177.300 0.228 0.000 1.149 39 P CA 1.234 64.520 63.100 0.311 0.000 0.817 39 P CB -0.012 31.844 31.700 0.259 0.000 0.785 40 L N 0.455 121.806 121.223 0.213 0.000 2.017 40 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 40 L C 2.381 179.344 176.870 0.155 0.000 1.073 40 L CA 2.060 56.998 54.840 0.164 0.000 0.745 40 L CB -1.525 40.639 42.059 0.174 0.000 0.894 40 L HN -0.156 nan 8.230 nan 0.000 0.432 41 S N -0.984 114.807 115.700 0.152 0.000 2.383 41 S HA -0.196 4.274 4.470 -0.000 0.000 0.229 41 S C 1.793 176.495 174.600 0.171 0.000 1.030 41 S CA 1.658 59.937 58.200 0.132 0.000 1.002 41 S CB -0.563 62.710 63.200 0.121 0.000 0.829 41 S HN 0.631 nan 8.310 nan 0.000 0.467 42 T N 2.827 117.516 114.554 0.225 0.000 2.708 42 T HA 0.015 4.365 4.350 -0.000 0.000 0.266 42 T C 1.739 176.479 174.700 0.067 0.000 1.037 42 T CA 1.015 63.234 62.100 0.199 0.000 1.146 42 T CB -0.423 68.607 68.868 0.269 0.000 0.865 42 T HN 0.278 nan 8.240 nan 0.000 0.435 43 L N 0.214 121.488 121.223 0.085 0.000 2.046 43 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 43 L C 2.696 179.647 176.870 0.136 0.000 1.077 43 L CA 1.332 56.212 54.840 0.067 0.000 0.747 43 L CB -0.590 41.505 42.059 0.061 0.000 0.896 43 L HN 0.320 nan 8.230 nan 0.000 0.432 44 M N -0.577 119.134 119.600 0.185 0.000 2.117 44 M HA -0.219 4.261 4.480 -0.000 0.000 0.262 44 M C 2.256 178.643 176.300 0.145 0.000 1.065 44 M CA 1.745 57.223 55.300 0.297 0.000 1.114 44 M CB -0.363 32.391 32.600 0.256 0.000 1.361 44 M HN 0.216 nan 8.290 nan 0.000 0.408 45 L N -0.307 120.944 121.223 0.047 0.000 2.275 45 L HA -0.101 4.239 4.340 -0.000 0.000 0.215 45 L C 2.451 179.265 176.870 -0.092 0.000 1.119 45 L CA 0.597 55.420 54.840 -0.027 0.000 0.790 45 L CB -0.586 41.456 42.059 -0.028 0.000 0.919 45 L HN 0.273 nan 8.230 nan 0.000 0.443 46 A N -0.605 122.183 122.820 -0.055 0.000 2.238 46 A HA 0.306 4.626 4.320 -0.000 0.000 0.208 46 A C 1.705 179.331 177.584 0.070 0.000 1.177 46 A CA 0.701 52.714 52.037 -0.040 0.000 0.804 46 A CB -0.359 18.692 19.000 0.085 0.000 0.823 46 A HN 0.490 nan 8.150 nan 0.000 0.482 47 G N -0.950 107.960 108.800 0.183 0.000 2.141 47 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.242 47 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.242 47 G C 0.018 175.119 174.900 0.335 0.000 0.982 47 G CA 0.173 45.478 45.100 0.343 0.000 0.662 47 G HN 0.455 nan 8.290 nan 0.000 0.527 48 I N 0.139 120.870 120.570 0.269 0.000 2.342 48 I HA 0.412 4.582 4.170 -0.000 0.000 0.291 48 I C 1.476 177.612 176.117 0.031 0.000 1.010 48 I CA -0.624 60.747 61.300 0.119 0.000 1.308 48 I CB 1.268 39.320 38.000 0.087 0.000 1.400 48 I HN 0.071 nan 8.210 nan 0.000 0.488 49 R N 3.198 123.595 120.500 -0.172 0.000 2.316 49 R HA 0.150 4.490 4.340 -0.000 0.000 0.201 49 R C 0.229 176.446 176.300 -0.138 0.000 0.888 49 R CA -0.024 55.875 56.100 -0.335 0.000 1.041 49 R CB 0.560 30.466 30.300 -0.656 0.000 1.115 49 R HN 0.549 nan 8.270 nan 0.000 0.559 50 E N 1.759 121.927 120.200 -0.052 0.000 2.092 50 E HA 0.352 4.702 4.350 -0.000 0.000 0.271 50 E C -1.133 175.587 176.600 0.199 0.000 0.919 50 E CA -0.260 56.170 56.400 0.050 0.000 0.760 50 E CB 0.753 30.465 29.700 0.019 0.000 1.106 50 E HN 0.052 nan 8.360 nan 0.000 0.408 51 I N 4.888 125.544 120.570 0.143 0.000 2.533 51 I HA 0.247 4.417 4.170 -0.000 0.000 0.290 51 I C -1.091 174.842 176.117 -0.307 0.000 1.056 51 I CA -1.104 60.211 61.300 0.025 0.000 1.057 51 I CB 1.832 39.812 38.000 -0.033 0.000 1.240 51 I HN 0.477 nan 8.210 nan 0.000 0.423 52 L N 7.709 128.532 121.223 -0.667 0.000 2.275 52 L HA 0.558 4.898 4.340 -0.000 0.000 0.288 52 L C -0.751 175.782 176.870 -0.560 0.000 1.046 52 L CA 0.090 54.353 54.840 -0.961 0.000 0.805 52 L CB 0.822 41.905 42.059 -1.627 0.000 1.193 52 L HN 0.399 nan 8.230 nan 0.000 0.426 53 I N 6.700 126.940 120.570 -0.549 0.000 2.312 53 I HA 0.338 4.508 4.170 -0.000 0.000 0.290 53 I C -0.448 175.518 176.117 -0.251 0.000 1.008 53 I CA -0.293 60.767 61.300 -0.400 0.000 1.226 53 I CB 1.059 38.798 38.000 -0.435 0.000 1.371 53 I HN 0.504 nan 8.210 nan 0.000 0.468 54 I N 5.654 126.101 120.570 -0.205 0.000 2.354 54 I HA 0.377 4.547 4.170 -0.000 0.000 0.292 54 I C 0.227 176.315 176.117 -0.047 0.000 0.989 54 I CA 0.119 61.353 61.300 -0.109 0.000 1.188 54 I CB 1.742 39.668 38.000 -0.123 0.000 1.342 54 I HN 0.530 nan 8.210 nan 0.000 0.457 55 S N 3.048 118.779 115.700 0.053 0.000 2.903 55 S HA 0.549 5.019 4.470 -0.000 0.000 0.314 55 S C -0.234 174.439 174.600 0.122 0.000 1.177 55 S CA -0.463 57.819 58.200 0.136 0.000 0.859 55 S CB 1.582 64.990 63.200 0.347 0.000 1.265 55 S HN 0.718 nan 8.310 nan 0.000 0.584 56 T N 0.777 115.415 114.554 0.139 0.000 2.766 56 T HA 0.336 4.686 4.350 -0.000 0.000 0.295 56 T C -2.079 172.669 174.700 0.081 0.000 1.024 56 T CA -0.850 61.304 62.100 0.091 0.000 1.018 56 T CB 0.004 68.921 68.868 0.081 0.000 1.002 56 T HN 0.325 nan 8.240 nan 0.000 0.532 57 P HA -0.088 nan 4.420 nan 0.000 0.216 57 P C 1.510 178.831 177.300 0.034 0.000 1.150 57 P CA 1.128 64.253 63.100 0.041 0.000 0.837 57 P CB 0.000 31.717 31.700 0.028 0.000 0.786 58 Q N -0.896 118.923 119.800 0.031 0.000 2.123 58 Q HA -0.094 4.246 4.340 -0.000 0.000 0.199 58 Q C 1.641 177.641 176.000 -0.001 0.000 0.966 58 Q CA 1.278 57.088 55.803 0.011 0.000 0.845 58 Q CB -0.737 28.006 28.738 0.008 0.000 0.907 58 Q HN 0.251 nan 8.270 nan 0.000 0.439 59 D N -0.972 119.445 120.400 0.028 0.000 2.333 59 D HA -0.007 4.633 4.640 -0.000 0.000 0.208 59 D C 1.355 177.703 176.300 0.080 0.000 0.984 59 D CA 0.654 54.649 54.000 -0.009 0.000 0.873 59 D CB 0.068 40.897 40.800 0.048 0.000 0.935 59 D HN 0.159 nan 8.370 nan 0.000 0.521 60 T N 1.502 116.145 114.554 0.149 0.000 2.684 60 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 60 T C -0.969 173.762 174.700 0.053 0.000 1.036 60 T CA 1.136 63.358 62.100 0.203 0.000 1.148 60 T CB -0.862 68.094 68.868 0.148 0.000 0.863 60 T HN 0.202 nan 8.240 nan 0.000 0.436 61 P HA -0.004 nan 4.420 nan 0.000 0.220 61 P C 1.346 178.573 177.300 -0.122 0.000 1.148 61 P CA 1.041 64.076 63.100 -0.108 0.000 0.803 61 P CB -0.081 31.573 31.700 -0.075 0.000 0.782 62 R N -1.222 119.203 120.500 -0.124 0.000 2.075 62 R HA -0.037 4.303 4.340 -0.000 0.000 0.232 62 R C 2.383 178.574 176.300 -0.182 0.000 1.126 62 R CA 1.234 57.219 56.100 -0.192 0.000 0.963 62 R CB -0.914 29.206 30.300 -0.298 0.000 0.858 62 R HN 0.222 nan 8.270 nan 0.000 0.435 63 F N 1.608 121.545 119.950 -0.021 0.000 2.134 63 F HA -0.212 4.315 4.527 -0.000 0.000 0.299 63 F C 2.734 178.482 175.800 -0.088 0.000 1.097 63 F CA 1.216 59.242 58.000 0.043 0.000 1.264 63 F CB -0.159 38.952 39.000 0.186 0.000 1.001 63 F HN 0.056 nan 8.300 nan 0.000 0.479 64 Q N -0.037 119.610 119.800 -0.255 0.000 2.096 64 Q HA -0.315 4.025 4.340 -0.000 0.000 0.204 64 Q C 2.209 178.100 176.000 -0.183 0.000 0.982 64 Q CA 1.926 57.422 55.803 -0.511 0.000 0.850 64 Q CB -0.468 27.899 28.738 -0.619 0.000 0.901 64 Q HN 0.557 nan 8.270 nan 0.000 0.422 65 Q N 0.510 120.239 119.800 -0.119 0.000 2.119 65 Q HA -0.181 4.159 4.340 -0.000 0.000 0.201 65 Q C 2.086 178.069 176.000 -0.028 0.000 0.972 65 Q CA 0.856 56.615 55.803 -0.073 0.000 0.847 65 Q CB 0.002 28.697 28.738 -0.072 0.000 0.903 65 Q HN 0.295 nan 8.270 nan 0.000 0.433 66 L N 0.155 121.387 121.223 0.016 0.000 2.027 66 L HA -0.079 4.261 4.340 -0.000 0.000 0.206 66 L C 1.770 178.695 176.870 0.092 0.000 1.074 66 L CA 1.773 56.666 54.840 0.089 0.000 0.745 66 L CB -0.133 42.032 42.059 0.178 0.000 0.898 66 L HN 0.331 nan 8.230 nan 0.000 0.433 67 L N -1.777 119.505 121.223 0.099 0.000 2.575 67 L HA 0.431 4.771 4.340 -0.000 0.000 0.228 67 L C 1.426 178.239 176.870 -0.096 0.000 1.075 67 L CA 0.172 55.006 54.840 -0.011 0.000 0.867 67 L CB -0.645 41.512 42.059 0.164 0.000 1.097 67 L HN 0.419 nan 8.230 nan 0.000 0.485 68 G N 2.259 111.051 108.800 -0.012 0.000 2.575 68 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.267 68 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.267 68 G C 0.303 175.257 174.900 0.090 0.000 1.264 68 G CA 0.480 45.567 45.100 -0.021 0.000 0.935 68 G HN 0.506 nan 8.290 nan 0.000 0.568 69 D N 0.502 120.918 120.400 0.028 0.000 2.349 69 D HA 0.354 4.994 4.640 -0.000 0.000 0.224 69 D C 1.901 178.195 176.300 -0.010 0.000 1.029 69 D CA 1.373 55.406 54.000 0.055 0.000 0.879 69 D CB -0.397 40.423 40.800 0.034 0.000 0.906 69 D HN 2.224 nan 8.370 nan 0.000 0.528 70 G N 0.283 109.028 108.800 -0.092 0.000 2.205 70 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.261 70 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.261 70 G C 1.311 176.166 174.900 -0.075 0.000 0.980 70 G CA 1.028 46.054 45.100 -0.124 0.000 0.632 70 G HN 0.691 nan 8.290 nan 0.000 0.533 71 S N 0.612 116.278 115.700 -0.058 0.000 2.419 71 S HA -0.130 4.340 4.470 -0.000 0.000 0.233 71 S C 1.936 176.544 174.600 0.014 0.000 1.016 71 S CA 1.595 59.790 58.200 -0.009 0.000 0.974 71 S CB -0.304 62.892 63.200 -0.007 0.000 0.786 71 S HN 0.464 nan 8.310 nan 0.000 0.492 72 N N 0.631 119.289 118.700 -0.071 0.000 2.289 72 N HA -0.051 4.689 4.740 -0.000 0.000 0.184 72 N C 0.287 175.949 175.510 0.254 0.000 1.016 72 N CA 1.091 54.138 53.050 -0.005 0.000 0.872 72 N CB -0.339 38.043 38.487 -0.175 0.000 0.973 72 N HN 0.647 nan 8.380 nan 0.000 0.433 73 W N -0.140 121.212 121.300 0.087 0.000 2.966 73 W HA 0.471 5.131 4.660 -0.000 0.000 0.406 73 W C 1.070 177.694 176.519 0.176 0.000 1.027 73 W CA -0.397 57.023 57.345 0.126 0.000 1.930 73 W CB -0.853 28.669 29.460 0.104 0.000 1.144 73 W HN 0.051 nan 8.180 nan 0.000 0.626 74 G N 1.170 110.148 108.800 0.296 0.000 2.179 74 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.257 74 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.257 74 G C -0.013 174.903 174.900 0.027 0.000 1.010 74 G CA 0.310 45.520 45.100 0.183 0.000 0.736 74 G HN 0.207 nan 8.290 nan 0.000 0.513 75 L N -0.639 120.627 121.223 0.071 0.000 2.332 75 L HA 0.716 5.056 4.340 -0.000 0.000 0.269 75 L C -0.308 176.546 176.870 -0.028 0.000 1.016 75 L CA -1.091 53.745 54.840 -0.008 0.000 0.809 75 L CB 1.598 43.718 42.059 0.102 0.000 1.280 75 L HN 0.081 nan 8.230 nan 0.000 0.447 76 D N 1.956 122.330 120.400 -0.043 0.000 2.446 76 D HA 0.416 5.056 4.640 -0.000 0.000 0.251 76 D C -1.111 175.178 176.300 -0.019 0.000 1.137 76 D CA -0.211 53.776 54.000 -0.021 0.000 0.890 76 D CB 0.615 41.403 40.800 -0.020 0.000 1.071 76 D HN 0.275 nan 8.370 nan 0.000 0.528 77 L N 2.640 123.833 121.223 -0.049 0.000 2.309 77 L HA 0.510 4.850 4.340 -0.000 0.000 0.282 77 L C 0.437 177.168 176.870 -0.232 0.000 1.036 77 L CA -0.680 54.058 54.840 -0.170 0.000 0.806 77 L CB 1.673 43.627 42.059 -0.176 0.000 1.220 77 L HN 0.241 nan 8.230 nan 0.000 0.429 78 Q N 1.664 121.194 119.800 -0.450 0.000 2.484 78 Q HA 0.600 4.940 4.340 -0.000 0.000 0.285 78 Q C -1.836 173.709 176.000 -0.758 0.000 1.097 78 Q CA -0.790 54.791 55.803 -0.370 0.000 0.802 78 Q CB 3.076 31.709 28.738 -0.175 0.000 1.444 78 Q HN 0.356 nan 8.270 nan 0.000 0.429 79 Y N -0.511 119.719 120.300 -0.117 0.000 2.457 79 Y HA 0.781 5.331 4.550 -0.000 0.000 0.343 79 Y C -0.494 175.351 175.900 -0.092 0.000 0.994 79 Y CA -0.798 57.241 58.100 -0.102 0.000 1.031 79 Y CB 2.334 40.774 38.460 -0.033 0.000 1.246 79 Y HN 0.689 nan 8.280 nan 0.000 0.449 80 A N 1.446 124.280 122.820 0.022 0.000 2.566 80 A HA 0.892 5.212 4.320 -0.000 0.000 0.292 80 A C -1.841 175.759 177.584 0.026 0.000 1.112 80 A CA -0.798 51.244 52.037 0.008 0.000 0.707 80 A CB 1.358 20.326 19.000 -0.052 0.000 1.302 80 A HN 0.449 nan 8.150 nan 0.000 0.409 81 V N 0.986 120.915 119.914 0.026 0.000 2.581 81 V HA 0.505 4.625 4.120 -0.000 0.000 0.303 81 V C -0.036 176.068 176.094 0.016 0.000 1.041 81 V CA -0.417 61.904 62.300 0.034 0.000 0.907 81 V CB 1.604 33.449 31.823 0.037 0.000 0.994 81 V HN 0.893 nan 8.190 nan 0.000 0.442 82 Q N 5.542 125.355 119.800 0.021 0.000 2.400 82 Q HA 0.342 4.682 4.340 -0.000 0.000 0.255 82 Q C -2.005 174.008 176.000 0.023 0.000 1.008 82 Q CA -1.729 54.083 55.803 0.014 0.000 0.841 82 Q CB 2.083 30.826 28.738 0.008 0.000 1.220 82 Q HN 0.455 nan 8.270 nan 0.000 0.474 83 P HA -0.103 nan 4.420 nan 0.000 0.216 83 P C -0.252 177.060 177.300 0.021 0.000 1.150 83 P CA 0.865 63.977 63.100 0.020 0.000 0.837 83 P CB 0.350 32.059 31.700 0.016 0.000 0.786 84 S N -2.088 113.622 115.700 0.018 0.000 2.536 84 S HA 0.423 4.893 4.470 -0.000 0.000 0.271 84 S C -2.900 171.710 174.600 0.017 0.000 1.134 84 S CA -1.768 56.443 58.200 0.017 0.000 0.897 84 S CB 1.226 64.435 63.200 0.014 0.000 1.094 84 S HN -0.201 nan 8.310 nan 0.000 0.473 85 P HA 0.295 nan 4.420 nan 0.000 0.237 85 P C -0.724 176.585 177.300 0.015 0.000 1.788 85 P CA -0.107 63.003 63.100 0.018 0.000 1.061 85 P CB -0.262 31.448 31.700 0.017 0.000 1.967 86 D N 1.094 121.502 120.400 0.014 0.000 2.358 86 D HA 0.302 4.942 4.640 -0.000 0.000 0.224 86 D C 1.170 177.480 176.300 0.016 0.000 1.123 86 D CA 0.592 54.599 54.000 0.013 0.000 0.833 86 D CB 0.271 41.077 40.800 0.011 0.000 0.946 86 D HN 0.395 nan 8.370 nan 0.000 0.505 87 G N -0.334 108.478 108.800 0.020 0.000 2.351 87 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.472 87 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.472 87 G C 0.391 175.308 174.900 0.028 0.000 1.570 87 G CA -0.887 44.229 45.100 0.026 0.000 0.921 87 G HN 0.095 nan 8.290 nan 0.000 0.674 88 L N 1.109 122.356 121.223 0.040 0.000 2.083 88 L HA -0.069 4.271 4.340 -0.000 0.000 0.209 88 L C 3.207 180.097 176.870 0.034 0.000 1.083 88 L CA 2.047 56.912 54.840 0.041 0.000 0.752 88 L CB -0.496 41.600 42.059 0.062 0.000 0.899 88 L HN 0.849 nan 8.230 nan 0.000 0.433 89 A N -0.544 122.309 122.820 0.055 0.000 2.070 89 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 89 A C 2.167 179.815 177.584 0.106 0.000 1.159 89 A CA 1.178 53.285 52.037 0.116 0.000 0.656 89 A CB -0.407 18.631 19.000 0.062 0.000 0.800 89 A HN 0.495 nan 8.150 nan 0.000 0.453 90 Q N -0.644 119.178 119.800 0.036 0.000 2.297 90 Q HA -0.173 4.167 4.340 -0.000 0.000 0.208 90 Q C 2.304 178.278 176.000 -0.042 0.000 0.981 90 Q CA 1.010 56.819 55.803 0.011 0.000 0.876 90 Q CB -0.433 28.306 28.738 0.001 0.000 0.921 90 Q HN 0.744 nan 8.270 nan 0.000 0.446 91 A N 0.414 123.153 122.820 -0.134 0.000 1.948 91 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 91 A C 1.580 178.916 177.584 -0.413 0.000 1.177 91 A CA 1.278 53.120 52.037 -0.324 0.000 0.636 91 A CB -0.690 18.003 19.000 -0.512 0.000 0.815 91 A HN 0.368 nan 8.150 nan 0.000 0.449 92 F N -0.553 119.384 119.950 -0.022 0.000 2.615 92 F HA 0.126 4.653 4.527 -0.000 0.000 0.297 92 F C 1.871 177.665 175.800 -0.010 0.000 1.124 92 F CA 0.419 58.407 58.000 -0.021 0.000 1.451 92 F CB -0.069 38.883 39.000 -0.080 0.000 1.103 92 F HN 0.105 nan 8.300 nan 0.000 0.569 93 L N -0.665 120.616 121.223 0.097 0.000 2.145 93 L HA -0.040 4.300 4.340 -0.000 0.000 0.201 93 L C 2.211 179.102 176.870 0.035 0.000 1.075 93 L CA 0.863 55.740 54.840 0.062 0.000 0.773 93 L CB -0.585 41.498 42.059 0.041 0.000 0.936 93 L HN 0.054 nan 8.230 nan 0.000 0.451 94 I N 0.559 121.130 120.570 0.001 0.000 2.264 94 I HA -0.200 3.969 4.170 -0.000 0.000 0.248 94 I C 2.144 178.262 176.117 0.001 0.000 1.111 94 I CA 1.620 62.914 61.300 -0.011 0.000 1.382 94 I CB -0.539 37.437 38.000 -0.040 0.000 1.060 94 I HN 0.267 nan 8.210 nan 0.000 0.418 95 G N -0.411 108.386 108.800 -0.004 0.000 3.233 95 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.227 95 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.227 95 G C 1.242 176.243 174.900 0.170 0.000 1.175 95 G CA -0.109 45.036 45.100 0.075 0.000 0.781 95 G HN 0.396 nan 8.290 nan 0.000 0.542 96 E N 0.583 120.855 120.200 0.120 0.000 2.049 96 E HA -0.229 4.121 4.350 -0.000 0.000 0.198 96 E C 2.476 179.135 176.600 0.099 0.000 1.007 96 E CA 1.575 58.042 56.400 0.111 0.000 0.809 96 E CB -0.195 29.550 29.700 0.076 0.000 0.749 96 E HN 0.338 nan 8.360 nan 0.000 0.450 97 S N -0.775 114.983 115.700 0.096 0.000 2.382 97 S HA -0.182 4.288 4.470 -0.000 0.000 0.228 97 S C 1.756 176.415 174.600 0.098 0.000 1.027 97 S CA 1.204 59.453 58.200 0.080 0.000 0.991 97 S CB -0.565 62.679 63.200 0.073 0.000 0.823 97 S HN 0.486 nan 8.310 nan 0.000 0.469 98 F N 2.004 121.954 119.950 -0.000 0.000 2.134 98 F HA 0.020 4.547 4.527 -0.000 0.000 0.299 98 F C 1.789 177.591 175.800 0.003 0.000 1.097 98 F CA 1.529 59.523 58.000 -0.009 0.000 1.264 98 F CB -0.452 38.532 39.000 -0.027 0.000 1.001 98 F HN 0.233 nan 8.300 nan 0.000 0.479 99 I N 0.064 120.582 120.570 -0.087 0.000 2.252 99 I HA -0.077 4.093 4.170 -0.000 0.000 0.245 99 I C 2.091 178.125 176.117 -0.138 0.000 1.102 99 I CA 0.921 62.135 61.300 -0.143 0.000 1.385 99 I CB -1.343 36.714 38.000 0.096 0.000 1.064 99 I HN 0.456 nan 8.210 nan 0.000 0.414 100 G N 1.432 110.192 108.800 -0.066 0.000 2.583 100 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.292 100 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.292 100 G C 0.371 175.251 174.900 -0.032 0.000 1.203 100 G CA 0.501 45.570 45.100 -0.052 0.000 0.987 100 G HN 0.370 nan 8.290 nan 0.000 0.554 101 N N 2.455 121.132 118.700 -0.038 0.000 2.279 101 N HA 0.215 4.955 4.740 -0.000 0.000 0.226 101 N C -0.375 175.123 175.510 -0.019 0.000 1.126 101 N CA 0.325 53.363 53.050 -0.020 0.000 0.846 101 N CB 0.209 38.686 38.487 -0.018 0.000 1.050 101 N HN 0.463 nan 8.380 nan 0.000 0.502 102 D N 0.168 120.548 120.400 -0.033 0.000 2.387 102 D HA 0.322 4.962 4.640 -0.000 0.000 0.255 102 D C 0.939 177.250 176.300 0.018 0.000 1.081 102 D CA -0.439 53.546 54.000 -0.025 0.000 0.994 102 D CB 1.676 42.433 40.800 -0.072 0.000 1.127 102 D HN -0.088 nan 8.370 nan 0.000 0.513 103 L N 0.226 121.470 121.223 0.034 0.000 2.476 103 L HA 0.316 4.656 4.340 -0.000 0.000 0.255 103 L C 0.931 177.860 176.870 0.098 0.000 1.218 103 L CA 0.013 54.901 54.840 0.080 0.000 0.819 103 L CB 0.314 42.423 42.059 0.084 0.000 1.119 103 L HN 0.457 nan 8.230 nan 0.000 0.485 104 S N -0.529 115.267 115.700 0.160 0.000 2.625 104 S HA 0.921 5.391 4.470 -0.000 0.000 0.271 104 S C -1.114 173.570 174.600 0.139 0.000 1.161 104 S CA -0.520 57.794 58.200 0.189 0.000 0.820 104 S CB 2.057 65.454 63.200 0.328 0.000 1.137 104 S HN 0.900 nan 8.310 nan 0.000 0.470 105 A N 0.263 123.120 122.820 0.062 0.000 2.520 105 A HA 0.798 5.118 4.320 -0.000 0.000 0.298 105 A C -1.753 175.841 177.584 0.017 0.000 1.051 105 A CA -0.631 51.292 52.037 -0.191 0.000 0.690 105 A CB 1.585 20.132 19.000 -0.754 0.000 1.281 105 A HN 1.389 nan 8.150 nan 0.000 0.402 106 L N 2.304 123.595 121.223 0.113 0.000 2.362 106 L HA 0.848 5.188 4.340 -0.000 0.000 0.275 106 L C -1.182 175.797 176.870 0.181 0.000 0.998 106 L CA -0.592 54.368 54.840 0.199 0.000 0.820 106 L CB 1.741 44.055 42.059 0.425 0.000 1.270 106 L HN 0.800 nan 8.230 nan 0.000 0.415 107 V N 5.956 125.940 119.914 0.117 0.000 2.735 107 V HA 0.543 4.663 4.120 -0.000 0.000 0.310 107 V C -0.539 175.661 176.094 0.177 0.000 1.061 107 V CA -0.774 61.613 62.300 0.146 0.000 0.913 107 V CB 2.229 34.116 31.823 0.107 0.000 1.005 107 V HN 0.735 nan 8.190 nan 0.000 0.428 108 L N 5.331 126.695 121.223 0.236 0.000 2.380 108 L HA 0.376 4.716 4.340 -0.000 0.000 0.273 108 L C 1.783 178.759 176.870 0.177 0.000 1.138 108 L CA 0.434 55.401 54.840 0.211 0.000 0.832 108 L CB 0.998 43.215 42.059 0.264 0.000 1.124 108 L HN 0.844 nan 8.230 nan 0.000 0.454 109 G N 1.126 110.003 108.800 0.127 0.000 2.498 109 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.219 109 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.219 109 G C 0.712 175.702 174.900 0.150 0.000 1.119 109 G CA 0.582 45.753 45.100 0.119 0.000 0.766 109 G HN 0.864 nan 8.290 nan 0.000 0.552 110 D N -0.833 119.647 120.400 0.132 0.000 2.424 110 D HA 0.044 4.684 4.640 -0.000 0.000 0.220 110 D C 0.070 176.395 176.300 0.042 0.000 1.150 110 D CA -0.557 53.495 54.000 0.088 0.000 0.831 110 D CB -0.692 40.142 40.800 0.057 0.000 0.981 110 D HN 0.141 nan 8.370 nan 0.000 0.500 111 N N 0.771 119.533 118.700 0.104 0.000 2.438 111 N HA 0.345 5.085 4.740 -0.000 0.000 0.282 111 N C -1.132 174.392 175.510 0.025 0.000 1.037 111 N CA -0.555 52.525 53.050 0.051 0.000 0.942 111 N CB 2.104 40.748 38.487 0.261 0.000 1.136 111 N HN 0.116 nan 8.380 nan 0.000 0.481 112 L N 4.095 125.199 121.223 -0.198 0.000 2.342 112 L HA 0.428 4.768 4.340 -0.000 0.000 0.276 112 L C -1.464 175.278 176.870 -0.214 0.000 0.997 112 L CA -0.699 54.069 54.840 -0.120 0.000 0.838 112 L CB 0.447 42.350 42.059 -0.260 0.000 1.224 112 L HN 0.511 nan 8.230 nan 0.000 0.416 113 Y N 4.057 124.410 120.300 0.088 0.000 2.387 113 Y HA 0.538 5.088 4.550 -0.000 0.000 0.336 113 Y C -0.795 175.074 175.900 -0.051 0.000 1.067 113 Y CA -0.311 57.732 58.100 -0.094 0.000 1.114 113 Y CB 1.737 39.986 38.460 -0.352 0.000 1.208 113 Y HN 0.454 nan 8.280 nan 0.000 0.458 114 Y N 0.521 120.767 120.300 -0.090 0.000 2.480 114 Y HA 0.660 5.210 4.550 -0.000 0.000 0.329 114 Y C -0.465 175.513 175.900 0.131 0.000 1.127 114 Y CA -0.722 57.391 58.100 0.022 0.000 1.037 114 Y CB 2.045 40.622 38.460 0.194 0.000 1.320 114 Y HN 0.766 nan 8.280 nan 0.000 0.446 115 G N 2.463 111.020 108.800 -0.406 0.000 2.340 115 G HA2 0.243 4.203 3.960 -0.000 0.000 0.298 115 G HA3 0.243 4.203 3.960 -0.000 0.000 0.298 115 G C -2.239 172.542 174.900 -0.200 0.000 1.498 115 G CA -1.166 43.811 45.100 -0.206 0.000 0.847 115 G HN 0.883 nan 8.290 nan 0.000 0.594 116 H N 0.625 119.529 119.070 -0.277 0.000 2.886 116 H HA 0.401 4.957 4.556 -0.000 0.000 0.329 116 H C 0.689 175.971 175.328 -0.077 0.000 1.044 116 H CA 1.751 57.707 56.048 -0.154 0.000 1.456 116 H CB 0.611 30.293 29.762 -0.134 0.000 1.464 116 H HN 0.584 nan 8.280 nan 0.000 0.573 117 D N 3.039 123.036 120.400 -0.671 0.000 3.041 117 D HA -0.265 4.375 4.640 -0.000 0.000 0.220 117 D C 0.891 177.258 176.300 0.113 0.000 1.157 117 D CA 0.823 54.617 54.000 -0.343 0.000 0.876 117 D CB -1.694 38.898 40.800 -0.347 0.000 1.107 117 D HN 0.462 nan 8.370 nan 0.000 0.422 118 F N 0.785 120.771 119.950 0.059 0.000 2.161 118 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 118 F C 2.357 178.150 175.800 -0.011 0.000 1.089 118 F CA 2.436 60.499 58.000 0.106 0.000 1.282 118 F CB -0.591 38.459 39.000 0.082 0.000 1.010 118 F HN 0.351 nan 8.300 nan 0.000 0.485 119 H N -0.314 118.710 119.070 -0.077 0.000 2.390 119 H HA -0.153 4.403 4.556 -0.000 0.000 0.298 119 H C 2.058 177.285 175.328 -0.168 0.000 1.106 119 H CA 2.379 58.320 56.048 -0.178 0.000 1.297 119 H CB -0.188 29.511 29.762 -0.105 0.000 1.375 119 H HN 0.452 nan 8.280 nan 0.000 0.509 120 E N -0.216 120.019 120.200 0.059 0.000 2.072 120 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 120 E C 2.195 178.741 176.600 -0.090 0.000 0.982 120 E CA 0.884 57.297 56.400 0.021 0.000 0.803 120 E CB -0.068 29.663 29.700 0.053 0.000 0.755 120 E HN 0.374 nan 8.360 nan 0.000 0.453 121 L N 1.144 122.323 121.223 -0.072 0.000 2.017 121 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 121 L C 2.072 178.794 176.870 -0.246 0.000 1.073 121 L CA 1.569 56.354 54.840 -0.091 0.000 0.745 121 L CB -0.290 41.735 42.059 -0.055 0.000 0.894 121 L HN 0.108 nan 8.230 nan 0.000 0.432 122 L N -1.047 119.902 121.223 -0.457 0.000 2.056 122 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 122 L C 2.545 179.153 176.870 -0.436 0.000 1.078 122 L CA 1.195 55.729 54.840 -0.510 0.000 0.749 122 L CB -1.433 40.258 42.059 -0.613 0.000 0.901 122 L HN 0.445 nan 8.230 nan 0.000 0.433 123 G N -0.752 107.801 108.800 -0.412 0.000 2.440 123 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 123 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 123 G C 1.733 176.488 174.900 -0.242 0.000 1.154 123 G CA 1.035 45.939 45.100 -0.327 0.000 0.767 123 G HN 0.358 nan 8.290 nan 0.000 0.552 124 S N 0.905 116.476 115.700 -0.214 0.000 2.383 124 S HA 0.080 4.550 4.470 -0.000 0.000 0.227 124 S C 2.748 177.196 174.600 -0.253 0.000 1.026 124 S CA 1.036 59.132 58.200 -0.175 0.000 0.981 124 S CB -0.259 62.872 63.200 -0.115 0.000 0.818 124 S HN 0.578 nan 8.310 nan 0.000 0.472 125 A N 0.870 123.454 122.820 -0.393 0.000 1.930 125 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 125 A C 2.247 179.444 177.584 -0.644 0.000 1.175 125 A CA 1.708 53.367 52.037 -0.630 0.000 0.627 125 A CB -0.914 17.455 19.000 -1.051 0.000 0.815 125 A HN 0.442 nan 8.150 nan 0.000 0.443 126 S N -0.612 114.738 115.700 -0.583 0.000 2.399 126 S HA -0.193 4.277 4.470 -0.000 0.000 0.231 126 S C 2.026 176.564 174.600 -0.102 0.000 1.022 126 S CA 1.633 59.698 58.200 -0.224 0.000 0.983 126 S CB -0.310 62.831 63.200 -0.098 0.000 0.803 126 S HN 0.698 nan 8.310 nan 0.000 0.480 127 Q N 0.249 119.969 119.800 -0.133 0.000 2.378 127 Q HA 0.112 4.452 4.340 -0.000 0.000 0.205 127 Q C 0.336 176.296 176.000 -0.067 0.000 0.954 127 Q CA 0.435 56.191 55.803 -0.078 0.000 0.901 127 Q CB 0.052 28.745 28.738 -0.076 0.000 0.981 127 Q HN 0.357 nan 8.270 nan 0.000 0.483 128 R N 1.566 122.008 120.500 -0.098 0.000 2.345 128 R HA 0.026 4.366 4.340 -0.000 0.000 0.331 128 R C 0.532 176.811 176.300 -0.036 0.000 1.067 128 R CA 0.165 56.219 56.100 -0.077 0.000 0.962 128 R CB 0.294 30.524 30.300 -0.118 0.000 0.987 128 R HN 0.322 nan 8.270 nan 0.000 0.451 129 Q N 0.569 120.359 119.800 -0.016 0.000 2.403 129 Q HA 0.035 4.375 4.340 -0.000 0.000 0.203 129 Q C -0.186 175.827 176.000 0.021 0.000 0.932 129 Q CA 0.689 56.497 55.803 0.008 0.000 0.945 129 Q CB 0.901 29.644 28.738 0.008 0.000 1.045 129 Q HN 0.456 nan 8.270 nan 0.000 0.511 130 T N -0.205 114.358 114.554 0.014 0.000 2.876 130 T HA 0.591 4.941 4.350 -0.000 0.000 0.289 130 T C -0.024 174.695 174.700 0.033 0.000 1.014 130 T CA 0.017 62.139 62.100 0.037 0.000 0.986 130 T CB 1.801 70.687 68.868 0.030 0.000 1.021 130 T HN 0.467 nan 8.240 nan 0.000 0.458 131 G N 1.587 110.447 108.800 0.100 0.000 2.632 131 G HA2 0.333 4.293 3.960 -0.000 0.000 0.224 131 G HA3 0.333 4.293 3.960 -0.000 0.000 0.224 131 G C -0.490 174.283 174.900 -0.212 0.000 1.341 131 G CA -0.205 44.944 45.100 0.081 0.000 0.880 131 G HN 1.326 nan 8.290 nan 0.000 0.566 132 A N -1.195 121.331 122.820 -0.489 0.000 2.423 132 A HA 0.949 5.269 4.320 -0.000 0.000 0.304 132 A C -0.089 177.251 177.584 -0.407 0.000 1.104 132 A CA 0.633 52.281 52.037 -0.648 0.000 0.757 132 A CB 1.895 20.205 19.000 -1.149 0.000 1.313 132 A HN 1.920 nan 8.150 nan 0.000 0.423 133 S N -0.420 115.041 115.700 -0.398 0.000 2.538 133 S HA 0.735 5.205 4.470 -0.000 0.000 0.288 133 S C -0.394 173.919 174.600 -0.480 0.000 1.108 133 S CA -0.270 57.678 58.200 -0.419 0.000 0.971 133 S CB 1.546 64.464 63.200 -0.470 0.000 1.041 133 S HN 1.753 nan 8.310 nan 0.000 0.483 134 V N -0.233 119.331 119.914 -0.584 0.000 3.167 134 V HA 0.851 4.971 4.120 -0.000 0.000 0.310 134 V C -1.795 173.750 176.094 -0.915 0.000 1.207 134 V CA -1.069 60.889 62.300 -0.570 0.000 1.059 134 V CB 1.437 33.176 31.823 -0.141 0.000 1.079 134 V HN 0.689 nan 8.190 nan 0.000 0.446 135 F N 0.460 120.332 119.950 -0.130 0.000 2.540 135 F HA 0.897 5.424 4.527 -0.000 0.000 0.317 135 F C 0.444 176.202 175.800 -0.070 0.000 1.104 135 F CA -0.379 57.553 58.000 -0.113 0.000 0.913 135 F CB 2.148 41.033 39.000 -0.192 0.000 1.170 135 F HN 0.885 nan 8.300 nan 0.000 0.450 136 A N 2.834 125.782 122.820 0.212 0.000 2.304 136 A HA 0.693 5.013 4.320 -0.000 0.000 0.323 136 A C -2.064 175.805 177.584 0.475 0.000 1.195 136 A CA -0.574 51.648 52.037 0.309 0.000 0.826 136 A CB 0.558 19.793 19.000 0.391 0.000 1.184 136 A HN 0.748 nan 8.150 nan 0.000 0.496 137 Y N 2.469 122.954 120.300 0.309 0.000 2.406 137 Y HA 0.337 4.887 4.550 -0.000 0.000 0.340 137 Y C -0.034 175.990 175.900 0.208 0.000 0.975 137 Y CA -0.637 57.645 58.100 0.304 0.000 1.056 137 Y CB 1.245 39.805 38.460 0.166 0.000 1.210 137 Y HN 0.805 nan 8.280 nan 0.000 0.448 138 H N 5.814 124.688 119.070 -0.326 0.000 2.929 138 H HA 0.459 5.015 4.556 -0.000 0.000 0.317 138 H C -0.850 174.290 175.328 -0.313 0.000 1.031 138 H CA 0.753 56.410 56.048 -0.651 0.000 1.466 138 H CB 0.458 29.813 29.762 -0.679 0.000 1.482 138 H HN 0.616 nan 8.280 nan 0.000 0.561 139 V N 3.391 123.159 119.914 -0.242 0.000 3.040 139 V HA 0.182 4.302 4.120 -0.000 0.000 0.312 139 V C 0.797 176.862 176.094 -0.048 0.000 1.115 139 V CA -1.015 61.292 62.300 0.013 0.000 0.998 139 V CB 1.737 33.647 31.823 0.144 0.000 1.042 139 V HN 0.596 nan 8.190 nan 0.000 0.433 140 L N 1.525 122.776 121.223 0.047 0.000 2.109 140 L HA 0.178 4.518 4.340 -0.000 0.000 0.207 140 L C 1.044 177.934 176.870 0.034 0.000 1.086 140 L CA 2.152 57.015 54.840 0.039 0.000 0.760 140 L CB -0.512 41.576 42.059 0.049 0.000 0.910 140 L HN 1.060 nan 8.230 nan 0.000 0.437 141 D N -1.602 118.845 120.400 0.078 0.000 2.517 141 D HA 0.203 4.843 4.640 -0.000 0.000 0.301 141 D C -2.038 174.353 176.300 0.152 0.000 1.202 141 D CA -2.213 51.839 54.000 0.086 0.000 0.910 141 D CB 0.152 40.995 40.800 0.072 0.000 1.021 141 D HN 0.202 nan 8.370 nan 0.000 0.499 142 P HA -0.189 nan 4.420 nan 0.000 0.222 142 P C 1.289 178.690 177.300 0.169 0.000 1.147 142 P CA 1.040 64.250 63.100 0.182 0.000 0.790 142 P CB 0.304 32.048 31.700 0.074 0.000 0.780 143 E N 1.211 121.459 120.200 0.081 0.000 2.396 143 E HA -0.184 4.166 4.350 -0.000 0.000 0.200 143 E C 1.457 178.044 176.600 -0.023 0.000 1.023 143 E CA 0.903 57.324 56.400 0.034 0.000 0.857 143 E CB -0.738 28.970 29.700 0.014 0.000 0.775 143 E HN 0.329 nan 8.360 nan 0.000 0.525 144 R N -0.587 119.857 120.500 -0.093 0.000 2.317 144 R HA 0.184 4.524 4.340 -0.000 0.000 0.208 144 R C 0.053 175.987 176.300 -0.610 0.000 0.914 144 R CA 0.173 56.052 56.100 -0.369 0.000 1.060 144 R CB 0.177 30.150 30.300 -0.545 0.000 1.015 144 R HN 0.189 nan 8.270 nan 0.000 0.498 145 Y N -0.909 119.455 120.300 0.107 0.000 2.698 145 Y HA 0.444 4.994 4.550 -0.000 0.000 0.332 145 Y C 0.929 176.907 175.900 0.130 0.000 1.119 145 Y CA -1.301 56.891 58.100 0.154 0.000 1.109 145 Y CB 0.815 39.414 38.460 0.231 0.000 1.308 145 Y HN -0.108 nan 8.280 nan 0.000 0.499 146 G N 0.597 109.606 108.800 0.347 0.000 2.398 146 G HA2 0.431 4.391 3.960 -0.000 0.000 0.246 146 G HA3 0.431 4.391 3.960 -0.000 0.000 0.246 146 G C -1.228 173.802 174.900 0.217 0.000 1.289 146 G CA -0.142 45.096 45.100 0.231 0.000 0.869 146 G HN 0.324 nan 8.290 nan 0.000 0.543 147 V N 2.722 122.722 119.914 0.144 0.000 2.540 147 V HA 0.483 4.603 4.120 -0.000 0.000 0.302 147 V C -0.126 175.995 176.094 0.046 0.000 1.035 147 V CA -0.862 61.508 62.300 0.117 0.000 0.873 147 V CB 1.696 33.579 31.823 0.100 0.000 0.992 147 V HN 0.599 nan 8.190 nan 0.000 0.428 148 V N 4.634 124.554 119.914 0.010 0.000 2.459 148 V HA 0.572 4.692 4.120 -0.000 0.000 0.295 148 V C -0.225 175.699 176.094 -0.285 0.000 1.029 148 V CA -0.206 61.991 62.300 -0.171 0.000 0.874 148 V CB 1.658 33.326 31.823 -0.258 0.000 0.985 148 V HN 1.034 nan 8.190 nan 0.000 0.438 149 E N 5.260 125.274 120.200 -0.310 0.000 2.191 149 E HA 0.494 4.844 4.350 -0.000 0.000 0.278 149 E C -1.615 174.731 176.600 -0.423 0.000 0.972 149 E CA -0.562 55.700 56.400 -0.230 0.000 0.804 149 E CB 1.307 30.960 29.700 -0.078 0.000 1.110 149 E HN 0.630 nan 8.360 nan 0.000 0.394 150 F N 2.368 122.328 119.950 0.017 0.000 2.492 150 F HA 0.212 4.739 4.527 -0.000 0.000 0.327 150 F C 0.662 176.464 175.800 0.003 0.000 1.079 150 F CA -0.918 57.074 58.000 -0.013 0.000 0.967 150 F CB 1.082 40.046 39.000 -0.060 0.000 1.169 150 F HN 0.482 nan 8.300 nan 0.000 0.472 151 D N 0.368 120.881 120.400 0.187 0.000 2.447 151 D HA 0.040 4.680 4.640 -0.000 0.000 0.265 151 D C 0.696 177.056 176.300 0.099 0.000 1.250 151 D CA -0.296 53.771 54.000 0.111 0.000 1.046 151 D CB 0.424 41.266 40.800 0.071 0.000 1.095 151 D HN 0.472 nan 8.370 nan 0.000 0.555 152 Q N -0.664 119.175 119.800 0.064 0.000 2.291 152 Q HA -0.012 4.328 4.340 -0.000 0.000 0.205 152 Q C 1.773 177.790 176.000 0.027 0.000 0.970 152 Q CA 1.375 57.205 55.803 0.045 0.000 0.876 152 Q CB -0.280 28.479 28.738 0.035 0.000 0.935 152 Q HN 0.767 nan 8.270 nan 0.000 0.455 153 G N -0.380 108.437 108.800 0.029 0.000 2.985 153 G HA2 0.218 4.178 3.960 -0.000 0.000 0.209 153 G HA3 0.218 4.178 3.960 -0.000 0.000 0.209 153 G C 0.937 175.834 174.900 -0.005 0.000 1.165 153 G CA 0.356 45.463 45.100 0.011 0.000 0.776 153 G HN 0.449 nan 8.290 nan 0.000 0.541 154 G N -0.092 108.708 108.800 0.001 0.000 2.157 154 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.248 154 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.248 154 G C 0.341 175.286 174.900 0.076 0.000 0.979 154 G CA 0.231 45.292 45.100 -0.065 0.000 0.650 154 G HN 0.594 nan 8.290 nan 0.000 0.529 155 K N 0.691 121.180 120.400 0.149 0.000 2.205 155 K HA 0.650 4.970 4.320 -0.000 0.000 0.279 155 K C 0.683 177.433 176.600 0.250 0.000 1.027 155 K CA 0.061 56.449 56.287 0.169 0.000 0.932 155 K CB 1.530 34.078 32.500 0.081 0.000 1.032 155 K HN 0.516 nan 8.250 nan 0.000 0.466 156 A N 3.190 126.123 122.820 0.188 0.000 2.488 156 A HA 0.185 4.505 4.320 -0.000 0.000 0.249 156 A C 0.843 178.389 177.584 -0.063 0.000 1.083 156 A CA -0.183 51.798 52.037 -0.092 0.000 0.768 156 A CB -0.556 18.365 19.000 -0.132 0.000 1.017 156 A HN 0.962 nan 8.150 nan 0.000 0.496 157 I N 0.085 120.593 120.570 -0.102 0.000 4.526 157 I HA 0.316 4.486 4.170 -0.000 0.000 0.330 157 I C 0.386 176.471 176.117 -0.054 0.000 1.323 157 I CA 0.419 61.690 61.300 -0.048 0.000 1.218 157 I CB 0.251 38.242 38.000 -0.014 0.000 1.233 157 I HN 0.554 nan 8.210 nan 0.000 0.430 158 S N 0.883 116.529 115.700 -0.090 0.000 2.547 158 S HA 0.739 5.209 4.470 -0.000 0.000 0.270 158 S C -1.335 173.224 174.600 -0.069 0.000 1.150 158 S CA -0.725 57.441 58.200 -0.057 0.000 0.850 158 S CB 2.009 65.190 63.200 -0.033 0.000 1.118 158 S HN 0.222 nan 8.310 nan 0.000 0.461 159 L N 1.558 122.764 121.223 -0.029 0.000 2.386 159 L HA 0.751 5.091 4.340 -0.000 0.000 0.271 159 L C -0.819 176.060 176.870 0.015 0.000 0.993 159 L CA -0.539 54.298 54.840 -0.006 0.000 0.819 159 L CB 2.048 44.117 42.059 0.015 0.000 1.294 159 L HN 0.700 nan 8.230 nan 0.000 0.414 160 E N 1.777 121.996 120.200 0.032 0.000 2.308 160 E HA 0.260 4.609 4.350 -0.000 0.000 0.275 160 E C -1.435 175.202 176.600 0.060 0.000 0.890 160 E CA -0.788 55.635 56.400 0.039 0.000 0.754 160 E CB 2.989 32.708 29.700 0.032 0.000 1.207 160 E HN 0.366 nan 8.360 nan 0.000 0.426 161 E N 2.287 122.522 120.200 0.057 0.000 2.152 161 E HA 0.128 4.478 4.350 -0.000 0.000 0.285 161 E C -0.772 175.860 176.600 0.053 0.000 1.043 161 E CA -0.121 56.321 56.400 0.070 0.000 0.839 161 E CB 0.247 29.983 29.700 0.060 0.000 1.069 161 E HN 0.381 nan 8.360 nan 0.000 0.399 162 K N 3.790 124.226 120.400 0.060 0.000 3.451 162 K HA -0.144 4.176 4.320 -0.000 0.000 0.273 162 K C -2.227 174.389 176.600 0.026 0.000 0.944 162 K CA 0.625 56.930 56.287 0.030 0.000 0.734 162 K CB -1.300 31.201 32.500 0.002 0.000 1.437 162 K HN 0.550 nan 8.250 nan 0.000 0.454 163 P HA -0.067 nan 4.420 nan 0.000 0.271 163 P C 0.629 177.942 177.300 0.021 0.000 1.216 163 P CA -0.236 62.881 63.100 0.028 0.000 0.771 163 P CB 0.981 32.702 31.700 0.035 0.000 0.864 164 L N 2.969 124.201 121.223 0.015 0.000 2.141 164 L HA -0.045 4.295 4.340 -0.000 0.000 0.209 164 L C 0.951 177.829 176.870 0.015 0.000 1.094 164 L CA 1.859 56.706 54.840 0.011 0.000 0.763 164 L CB -0.463 41.601 42.059 0.009 0.000 0.908 164 L HN 0.416 nan 8.230 nan 0.000 0.437 165 E N 0.600 120.811 120.200 0.018 0.000 2.683 165 E HA 0.265 4.615 4.350 -0.000 0.000 0.224 165 E C -2.328 174.288 176.600 0.026 0.000 1.046 165 E CA -2.059 54.353 56.400 0.020 0.000 0.811 165 E CB 0.595 30.306 29.700 0.018 0.000 1.296 165 E HN 0.174 nan 8.360 nan 0.000 0.421 166 P HA -0.017 nan 4.420 nan 0.000 0.266 166 P C 0.177 177.500 177.300 0.039 0.000 1.195 166 P CA 0.081 63.203 63.100 0.038 0.000 0.768 166 P CB 0.847 32.573 31.700 0.042 0.000 0.838 167 K N 0.418 120.843 120.400 0.042 0.000 2.418 167 K HA 0.096 4.416 4.320 -0.000 0.000 0.195 167 K C 0.813 177.456 176.600 0.071 0.000 1.035 167 K CA 0.444 56.758 56.287 0.046 0.000 1.003 167 K CB 0.156 32.676 32.500 0.033 0.000 0.793 167 K HN 0.634 nan 8.250 nan 0.000 0.494 168 S N -1.324 114.424 115.700 0.080 0.000 2.672 168 S HA 0.278 4.748 4.470 -0.000 0.000 0.271 168 S C -0.595 174.033 174.600 0.047 0.000 1.171 168 S CA -1.040 57.234 58.200 0.123 0.000 0.817 168 S CB 0.873 64.218 63.200 0.242 0.000 1.150 168 S HN -0.065 nan 8.310 nan 0.000 0.478 169 N N -0.067 118.599 118.700 -0.057 0.000 2.251 169 N HA 0.222 4.962 4.740 -0.000 0.000 0.217 169 N C -1.379 173.840 175.510 -0.485 0.000 1.124 169 N CA 0.165 53.011 53.050 -0.341 0.000 0.843 169 N CB -0.099 37.958 38.487 -0.717 0.000 1.024 169 N HN 0.543 nan 8.380 nan 0.000 0.501 170 Y N 1.071 121.369 120.300 -0.003 0.000 2.425 170 Y HA 0.427 4.977 4.550 -0.000 0.000 0.347 170 Y C 0.657 176.619 175.900 0.103 0.000 0.976 170 Y CA -0.878 57.282 58.100 0.100 0.000 1.190 170 Y CB 0.800 39.422 38.460 0.271 0.000 1.136 170 Y HN -0.059 nan 8.280 nan 0.000 0.517 171 A N 3.318 126.263 122.820 0.208 0.000 2.354 171 A HA 0.560 4.880 4.320 -0.000 0.000 0.269 171 A C -0.495 177.155 177.584 0.111 0.000 1.109 171 A CA -0.640 51.513 52.037 0.192 0.000 0.800 171 A CB 0.350 19.444 19.000 0.158 0.000 1.045 171 A HN 0.546 nan 8.150 nan 0.000 0.489 172 V N 3.161 123.132 119.914 0.094 0.000 2.455 172 V HA 0.293 4.413 4.120 -0.000 0.000 0.273 172 V C 1.215 177.206 176.094 -0.171 0.000 1.045 172 V CA 0.203 62.515 62.300 0.020 0.000 0.976 172 V CB 0.616 32.520 31.823 0.134 0.000 0.993 172 V HN 1.110 nan 8.190 nan 0.000 0.475 173 T N 2.044 116.298 114.554 -0.499 0.000 2.788 173 T HA 0.318 4.668 4.350 -0.000 0.000 0.287 173 T C 0.987 175.394 174.700 -0.487 0.000 1.007 173 T CA 0.033 61.486 62.100 -1.079 0.000 1.005 173 T CB 1.237 69.209 68.868 -1.493 0.000 1.012 173 T HN 0.831 nan 8.240 nan 0.000 0.530 174 G N 0.652 109.344 108.800 -0.180 0.000 3.581 174 G HA2 0.455 4.415 3.960 -0.000 0.000 0.255 174 G HA3 0.455 4.415 3.960 -0.000 0.000 0.255 174 G C -0.598 174.189 174.900 -0.188 0.000 1.121 174 G CA -0.340 44.749 45.100 -0.017 0.000 1.739 174 G HN 0.671 nan 8.290 nan 0.000 0.646 175 L N 0.524 121.355 121.223 -0.654 0.000 2.476 175 L HA 0.684 5.024 4.340 -0.000 0.000 0.269 175 L C -1.882 174.700 176.870 -0.480 0.000 0.965 175 L CA -1.615 52.986 54.840 -0.399 0.000 0.845 175 L CB 1.274 43.171 42.059 -0.269 0.000 1.259 175 L HN 0.187 nan 8.230 nan 0.000 0.403 176 Y N 4.537 124.850 120.300 0.023 0.000 2.421 176 Y HA 0.645 5.195 4.550 -0.000 0.000 0.339 176 Y C -0.995 174.657 175.900 -0.414 0.000 0.996 176 Y CA -0.723 57.287 58.100 -0.149 0.000 1.046 176 Y CB 1.854 40.260 38.460 -0.090 0.000 1.226 176 Y HN 0.370 nan 8.280 nan 0.000 0.445 177 F N 2.602 122.295 119.950 -0.428 0.000 2.458 177 F HA 0.612 5.139 4.527 -0.000 0.000 0.336 177 F C -0.784 174.608 175.800 -0.681 0.000 1.114 177 F CA -1.252 56.524 58.000 -0.373 0.000 0.987 177 F CB 1.089 39.954 39.000 -0.225 0.000 1.130 177 F HN 0.369 nan 8.300 nan 0.000 0.458 178 Y N 0.994 121.339 120.300 0.075 0.000 2.545 178 Y HA 0.331 4.881 4.550 -0.000 0.000 0.348 178 Y C -0.076 175.832 175.900 0.014 0.000 1.002 178 Y CA -1.372 56.694 58.100 -0.056 0.000 1.039 178 Y CB 1.536 39.938 38.460 -0.098 0.000 1.271 178 Y HN 0.587 nan 8.280 nan 0.000 0.467 179 D N -0.085 120.436 120.400 0.201 0.000 2.469 179 D HA 0.078 4.718 4.640 -0.000 0.000 0.278 179 D C 0.312 176.704 176.300 0.155 0.000 1.231 179 D CA -0.322 53.773 54.000 0.159 0.000 1.075 179 D CB 0.405 41.292 40.800 0.145 0.000 1.121 179 D HN 0.499 nan 8.370 nan 0.000 0.571 180 Q N -1.313 118.547 119.800 0.101 0.000 2.515 180 Q HA 0.001 4.341 4.340 -0.000 0.000 0.212 180 Q C 1.675 177.697 176.000 0.036 0.000 0.970 180 Q CA 0.827 56.666 55.803 0.060 0.000 0.941 180 Q CB -0.158 28.601 28.738 0.035 0.000 0.998 180 Q HN 0.463 nan 8.270 nan 0.000 0.518 181 Q N -0.813 119.023 119.800 0.060 0.000 2.378 181 Q HA -0.018 4.322 4.340 -0.000 0.000 0.205 181 Q C 1.896 177.833 176.000 -0.106 0.000 0.954 181 Q CA 0.616 56.403 55.803 -0.028 0.000 0.901 181 Q CB 0.110 28.799 28.738 -0.082 0.000 0.981 181 Q HN 0.274 nan 8.270 nan 0.000 0.483 182 V N 0.193 120.048 119.914 -0.098 0.000 2.358 182 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 182 V C 2.048 177.932 176.094 -0.350 0.000 1.047 182 V CA 1.342 63.425 62.300 -0.362 0.000 1.035 182 V CB -0.113 31.199 31.823 -0.852 0.000 0.658 182 V HN 0.178 nan 8.190 nan 0.000 0.452 183 V N 0.547 120.359 119.914 -0.171 0.000 2.252 183 V HA -0.269 3.851 4.120 -0.000 0.000 0.249 183 V C 2.353 178.407 176.094 -0.067 0.000 1.056 183 V CA 2.627 64.896 62.300 -0.052 0.000 1.022 183 V CB -0.811 31.026 31.823 0.025 0.000 0.641 183 V HN 0.595 nan 8.190 nan 0.000 0.445 184 D N -0.492 119.860 120.400 -0.081 0.000 2.178 184 D HA -0.058 4.582 4.640 -0.000 0.000 0.202 184 D C 2.016 178.252 176.300 -0.106 0.000 0.974 184 D CA 0.984 54.938 54.000 -0.077 0.000 0.841 184 D CB -0.150 40.607 40.800 -0.072 0.000 0.953 184 D HN 0.414 nan 8.370 nan 0.000 0.478 185 I N 0.941 121.413 120.570 -0.163 0.000 2.202 185 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 185 I C 2.402 178.437 176.117 -0.136 0.000 1.091 185 I CA 1.027 62.218 61.300 -0.183 0.000 1.368 185 I CB -0.153 37.677 38.000 -0.283 0.000 1.058 185 I HN -0.070 nan 8.210 nan 0.000 0.410 186 A N 0.654 123.391 122.820 -0.139 0.000 1.933 186 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 186 A C 2.354 179.920 177.584 -0.031 0.000 1.175 186 A CA 1.389 53.384 52.037 -0.070 0.000 0.628 186 A CB -0.568 18.429 19.000 -0.005 0.000 0.814 186 A HN 0.320 nan 8.150 nan 0.000 0.444 187 R N -0.485 119.996 120.500 -0.032 0.000 2.152 187 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 187 R C 0.808 177.093 176.300 -0.025 0.000 1.117 187 R CA 1.362 57.451 56.100 -0.019 0.000 0.981 187 R CB -0.212 30.077 30.300 -0.018 0.000 0.870 187 R HN 0.434 nan 8.270 nan 0.000 0.451 188 D N 0.107 120.483 120.400 -0.041 0.000 2.348 188 D HA 0.058 4.698 4.640 -0.000 0.000 0.211 188 D C 0.507 176.787 176.300 -0.034 0.000 0.998 188 D CA 0.324 54.300 54.000 -0.039 0.000 0.873 188 D CB 0.213 40.981 40.800 -0.052 0.000 0.925 188 D HN 0.093 nan 8.370 nan 0.000 0.524 189 L N 1.114 122.317 121.223 -0.033 0.000 2.467 189 L HA 0.094 4.434 4.340 -0.000 0.000 0.270 189 L C 0.843 177.705 176.870 -0.015 0.000 1.205 189 L CA 0.152 54.977 54.840 -0.025 0.000 0.828 189 L CB 0.528 42.573 42.059 -0.023 0.000 1.101 189 L HN -0.298 nan 8.230 nan 0.000 0.479 190 K N 1.889 122.282 120.400 -0.012 0.000 2.281 190 K HA 0.516 4.836 4.320 -0.000 0.000 0.242 190 K C -2.363 174.235 176.600 -0.002 0.000 0.971 190 K CA -2.072 54.211 56.287 -0.006 0.000 0.834 190 K CB 1.134 33.630 32.500 -0.007 0.000 1.181 190 K HN 0.196 nan 8.250 nan 0.000 0.435 191 P HA -0.017 nan 4.420 nan 0.000 0.267 191 P C 0.019 177.321 177.300 0.003 0.000 1.200 191 P CA 0.069 63.171 63.100 0.003 0.000 0.772 191 P CB 0.436 32.138 31.700 0.004 0.000 0.855 192 S N 2.922 118.625 115.700 0.006 0.000 2.661 192 S HA 0.301 4.771 4.470 -0.000 0.000 0.265 192 S C -1.548 173.055 174.600 0.005 0.000 1.225 192 S CA -0.829 57.375 58.200 0.006 0.000 0.986 192 S CB -0.398 62.808 63.200 0.010 0.000 1.008 192 S HN 0.214 nan 8.310 nan 0.000 0.565 193 P HA -0.038 nan 4.420 nan 0.000 0.215 193 P C 1.248 178.551 177.300 0.004 0.000 1.157 193 P CA 1.247 64.350 63.100 0.004 0.000 0.868 193 P CB -0.060 31.643 31.700 0.004 0.000 0.788 194 R N -1.489 119.014 120.500 0.005 0.000 2.355 194 R HA 0.006 4.346 4.340 -0.000 0.000 0.219 194 R C 1.397 177.699 176.300 0.004 0.000 1.107 194 R CA 0.976 57.079 56.100 0.004 0.000 1.021 194 R CB -0.940 29.363 30.300 0.006 0.000 0.852 194 R HN 0.263 nan 8.270 nan 0.000 0.475 195 G N 0.601 109.404 108.800 0.005 0.000 2.136 195 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.242 195 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.242 195 G C -0.354 174.550 174.900 0.008 0.000 0.989 195 G CA -0.086 45.017 45.100 0.005 0.000 0.682 195 G HN 0.263 nan 8.290 nan 0.000 0.522 196 E N -0.489 119.717 120.200 0.010 0.000 2.221 196 E HA 0.560 4.910 4.350 -0.000 0.000 0.268 196 E C 0.188 176.796 176.600 0.014 0.000 0.933 196 E CA -0.913 55.495 56.400 0.014 0.000 0.809 196 E CB 1.613 31.324 29.700 0.019 0.000 1.190 196 E HN 0.229 nan 8.360 nan 0.000 0.406 197 L N 2.775 124.007 121.223 0.016 0.000 2.312 197 L HA 0.128 4.468 4.340 -0.000 0.000 0.287 197 L C 0.455 177.337 176.870 0.021 0.000 1.091 197 L CA -0.094 54.755 54.840 0.016 0.000 0.846 197 L CB 0.183 42.252 42.059 0.017 0.000 1.219 197 L HN 0.139 nan 8.230 nan 0.000 0.439 198 E N 3.143 123.354 120.200 0.018 0.000 2.200 198 E HA 0.059 4.408 4.350 -0.000 0.000 0.283 198 E C 0.857 177.465 176.600 0.013 0.000 1.015 198 E CA -0.418 55.996 56.400 0.024 0.000 0.819 198 E CB 2.511 32.227 29.700 0.027 0.000 1.081 198 E HN 0.461 nan 8.360 nan 0.000 0.397 199 I N 2.985 123.558 120.570 0.005 0.000 2.423 199 I HA -0.264 3.906 4.170 -0.000 0.000 0.254 199 I C 1.909 178.021 176.117 -0.009 0.000 1.151 199 I CA 1.659 62.929 61.300 -0.049 0.000 1.421 199 I CB -0.027 37.851 38.000 -0.203 0.000 1.079 199 I HN 0.471 nan 8.210 nan 0.000 0.431 200 T N 0.178 114.756 114.554 0.040 0.000 2.833 200 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 200 T C 1.505 176.233 174.700 0.048 0.000 1.054 200 T CA 1.618 63.758 62.100 0.066 0.000 1.135 200 T CB -0.306 68.608 68.868 0.078 0.000 0.869 200 T HN 0.372 nan 8.240 nan 0.000 0.466 201 D N 0.636 121.052 120.400 0.027 0.000 2.144 201 D HA -0.023 4.617 4.640 -0.000 0.000 0.200 201 D C 2.240 178.543 176.300 0.005 0.000 0.978 201 D CA 0.503 54.511 54.000 0.012 0.000 0.833 201 D CB -0.437 40.363 40.800 -0.000 0.000 0.961 201 D HN 0.205 nan 8.370 nan 0.000 0.470 202 V N 1.671 121.583 119.914 -0.004 0.000 2.295 202 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 202 V C 2.026 178.203 176.094 0.138 0.000 1.049 202 V CA 1.492 63.782 62.300 -0.017 0.000 1.024 202 V CB -0.448 31.302 31.823 -0.121 0.000 0.648 202 V HN 0.162 nan 8.190 nan 0.000 0.447 203 N N 0.095 118.894 118.700 0.165 0.000 2.166 203 N HA -0.167 4.573 4.740 -0.000 0.000 0.186 203 N C 1.957 177.573 175.510 0.177 0.000 1.019 203 N CA 1.305 54.493 53.050 0.231 0.000 0.856 203 N CB -0.468 38.118 38.487 0.166 0.000 0.993 203 N HN 0.438 nan 8.380 nan 0.000 0.426 204 R N 0.800 121.359 120.500 0.098 0.000 2.115 204 R HA 0.013 4.353 4.340 -0.000 0.000 0.230 204 R C 1.956 178.282 176.300 0.044 0.000 1.111 204 R CA 1.111 57.247 56.100 0.059 0.000 0.976 204 R CB -0.101 30.217 30.300 0.030 0.000 0.870 204 R HN 0.172 nan 8.270 nan 0.000 0.445 205 A N 0.048 122.879 122.820 0.019 0.000 1.908 205 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 205 A C 1.838 179.380 177.584 -0.071 0.000 1.181 205 A CA 1.275 53.272 52.037 -0.067 0.000 0.627 205 A CB -0.768 18.139 19.000 -0.156 0.000 0.818 205 A HN 0.462 nan 8.150 nan 0.000 0.445 206 Y N -1.065 119.231 120.300 -0.007 0.000 2.200 206 Y HA -0.117 4.433 4.550 -0.000 0.000 0.290 206 Y C 2.251 178.149 175.900 -0.004 0.000 1.137 206 Y CA 1.277 59.379 58.100 0.003 0.000 1.163 206 Y CB -0.391 38.088 38.460 0.032 0.000 0.988 206 Y HN 0.333 nan 8.280 nan 0.000 0.518 207 L N 0.658 121.975 121.223 0.158 0.000 2.042 207 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 207 L C 1.810 178.704 176.870 0.040 0.000 1.076 207 L CA 1.926 56.810 54.840 0.074 0.000 0.749 207 L CB -0.562 41.523 42.059 0.044 0.000 0.893 207 L HN 0.217 nan 8.230 nan 0.000 0.432 208 E N -1.042 119.173 120.200 0.025 0.000 2.478 208 E HA -0.078 4.272 4.350 -0.000 0.000 0.198 208 E C 1.345 177.944 176.600 -0.002 0.000 1.046 208 E CA 0.079 56.481 56.400 0.004 0.000 0.870 208 E CB 0.091 29.785 29.700 -0.009 0.000 0.818 208 E HN 0.390 nan 8.360 nan 0.000 0.527 209 R N -0.365 120.138 120.500 0.004 0.000 2.362 209 R HA 0.092 4.432 4.340 -0.000 0.000 0.227 209 R C 0.823 177.137 176.300 0.023 0.000 0.905 209 R CA 0.496 56.596 56.100 0.001 0.000 1.067 209 R CB 0.906 31.192 30.300 -0.022 0.000 1.078 209 R HN 0.223 nan 8.270 nan 0.000 0.516 210 G N 1.794 110.614 108.800 0.033 0.000 2.176 210 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.252 210 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.252 210 G C 0.399 175.327 174.900 0.047 0.000 1.024 210 G CA 0.280 45.399 45.100 0.031 0.000 0.755 210 G HN 0.421 nan 8.290 nan 0.000 0.507 211 Q N -1.455 118.397 119.800 0.088 0.000 2.155 211 Q HA 0.421 4.761 4.340 -0.000 0.000 0.220 211 Q C 0.265 176.330 176.000 0.109 0.000 0.819 211 Q CA -0.370 55.508 55.803 0.125 0.000 1.032 211 Q CB 1.023 29.890 28.738 0.215 0.000 1.151 211 Q HN 0.437 nan 8.270 nan 0.000 0.487 212 L N 1.000 122.262 121.223 0.065 0.000 2.280 212 L HA 0.390 4.730 4.340 -0.000 0.000 0.287 212 L C -0.715 176.121 176.870 -0.058 0.000 1.023 212 L CA 0.007 54.840 54.840 -0.013 0.000 0.819 212 L CB 1.724 43.800 42.059 0.029 0.000 1.212 212 L HN -0.178 nan 8.230 nan 0.000 0.420 213 S N 4.013 119.638 115.700 -0.124 0.000 2.457 213 S HA 0.589 5.059 4.470 -0.000 0.000 0.289 213 S C -0.519 173.973 174.600 -0.180 0.000 1.163 213 S CA -0.533 57.584 58.200 -0.137 0.000 1.078 213 S CB 1.279 64.376 63.200 -0.171 0.000 0.987 213 S HN 0.412 nan 8.310 nan 0.000 0.482 214 V N 4.618 124.469 119.914 -0.106 0.000 2.350 214 V HA 0.347 4.467 4.120 -0.000 0.000 0.285 214 V C -0.258 175.802 176.094 -0.056 0.000 1.014 214 V CA -0.702 61.545 62.300 -0.088 0.000 0.831 214 V CB 1.315 33.156 31.823 0.030 0.000 1.000 214 V HN 0.707 nan 8.190 nan 0.000 0.433 215 E N 4.189 124.290 120.200 -0.164 0.000 2.216 215 E HA 0.441 4.791 4.350 -0.000 0.000 0.279 215 E C -0.331 176.317 176.600 0.079 0.000 0.997 215 E CA -0.786 55.582 56.400 -0.054 0.000 0.817 215 E CB 2.211 31.878 29.700 -0.055 0.000 1.096 215 E HN 0.338 nan 8.360 nan 0.000 0.393 216 I N 2.598 123.202 120.570 0.058 0.000 2.556 216 I HA 0.072 4.242 4.170 -0.000 0.000 0.284 216 I C 0.698 176.940 176.117 0.209 0.000 1.114 216 I CA 0.047 61.403 61.300 0.093 0.000 1.418 216 I CB 0.074 38.060 38.000 -0.024 0.000 1.394 216 I HN 0.443 nan 8.210 nan 0.000 0.552 217 M N 6.066 125.837 119.600 0.285 0.000 2.080 217 M HA 0.427 4.907 4.480 -0.000 0.000 0.350 217 M C 0.460 177.031 176.300 0.452 0.000 1.143 217 M CA -0.408 55.059 55.300 0.278 0.000 1.064 217 M CB 0.643 33.352 32.600 0.181 0.000 1.429 217 M HN 0.706 nan 8.290 nan 0.000 0.418 218 G N 3.615 112.698 108.800 0.471 0.000 2.664 218 G HA2 0.041 4.001 3.960 -0.000 0.000 0.242 218 G HA3 0.041 4.001 3.960 -0.000 0.000 0.242 218 G C 0.738 175.835 174.900 0.329 0.000 1.225 218 G CA -0.564 44.741 45.100 0.342 0.000 0.849 218 G HN 0.972 nan 8.290 nan 0.000 0.581 219 R N -0.083 120.492 120.500 0.125 0.000 2.241 219 R HA -0.023 4.317 4.340 -0.000 0.000 0.224 219 R C 1.972 178.347 176.300 0.125 0.000 1.101 219 R CA 1.294 57.416 56.100 0.036 0.000 0.995 219 R CB -0.459 29.813 30.300 -0.047 0.000 0.870 219 R HN 0.491 nan 8.270 nan 0.000 0.463 220 G N 0.265 109.133 108.800 0.113 0.000 2.534 220 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.217 220 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.217 220 G C -0.055 174.885 174.900 0.066 0.000 1.128 220 G CA -0.025 45.103 45.100 0.047 0.000 0.784 220 G HN 0.252 nan 8.290 nan 0.000 0.542 221 Y N 0.254 120.690 120.300 0.225 0.000 2.307 221 Y HA 0.507 5.057 4.550 -0.000 0.000 0.324 221 Y C 0.618 176.700 175.900 0.304 0.000 1.238 221 Y CA -0.629 57.607 58.100 0.227 0.000 1.280 221 Y CB 1.365 39.950 38.460 0.209 0.000 1.248 221 Y HN 0.094 nan 8.280 nan 0.000 0.508 222 A N 2.823 125.863 122.820 0.367 0.000 2.274 222 A HA 0.408 4.728 4.320 -0.000 0.000 0.309 222 A C -1.769 175.784 177.584 -0.051 0.000 1.226 222 A CA -0.423 51.685 52.037 0.119 0.000 0.853 222 A CB -0.044 18.872 19.000 -0.140 0.000 1.146 222 A HN 0.782 nan 8.150 nan 0.000 0.518 223 W N 4.970 125.944 121.300 -0.542 0.000 2.393 223 W HA 0.632 5.292 4.660 0.000 0.000 0.315 223 W C -1.917 174.228 176.519 -0.624 0.000 1.009 223 W CA -0.852 55.993 57.345 -0.833 0.000 1.313 223 W CB 0.732 29.427 29.460 -1.275 0.000 1.269 223 W HN 0.554 nan 8.180 nan 0.000 0.420 224 L N 5.589 126.260 121.223 -0.921 0.000 2.323 224 L HA 0.581 4.921 4.340 -0.000 0.000 0.265 224 L C -0.452 175.919 176.870 -0.832 0.000 1.012 224 L CA -1.073 53.273 54.840 -0.823 0.000 0.820 224 L CB 1.986 43.714 42.059 -0.552 0.000 1.334 224 L HN 0.363 nan 8.230 nan 0.000 0.427 225 D N -0.961 119.064 120.400 -0.625 0.000 2.738 225 D HA 0.213 4.853 4.640 -0.000 0.000 0.237 225 D C 0.041 176.199 176.300 -0.236 0.000 1.123 225 D CA -0.492 53.275 54.000 -0.390 0.000 0.856 225 D CB 2.177 42.763 40.800 -0.356 0.000 1.552 225 D HN 0.529 nan 8.370 nan 0.000 0.480 226 T N 0.101 114.567 114.554 -0.147 0.000 3.332 226 T HA 0.322 4.672 4.350 -0.000 0.000 0.246 226 T C 1.508 176.161 174.700 -0.078 0.000 0.943 226 T CA -0.015 62.024 62.100 -0.103 0.000 0.922 226 T CB -0.411 68.415 68.868 -0.070 0.000 1.086 226 T HN 0.424 nan 8.240 nan 0.000 0.590 227 G N 1.646 110.393 108.800 -0.089 0.000 2.559 227 G HA2 0.183 4.143 3.960 -0.000 0.000 0.216 227 G HA3 0.183 4.143 3.960 -0.000 0.000 0.216 227 G C 0.687 175.515 174.900 -0.120 0.000 1.126 227 G CA 0.785 45.834 45.100 -0.085 0.000 0.778 227 G HN 0.809 nan 8.290 nan 0.000 0.543 228 T N -5.264 109.217 114.554 -0.121 0.000 2.865 228 T HA 0.411 4.761 4.350 -0.000 0.000 0.294 228 T C 0.748 175.387 174.700 -0.102 0.000 1.119 228 T CA -0.737 61.268 62.100 -0.159 0.000 1.007 228 T CB 1.547 70.355 68.868 -0.101 0.000 1.225 228 T HN 0.053 nan 8.240 nan 0.000 0.515 229 H N 0.599 119.657 119.070 -0.021 0.000 2.353 229 H HA -0.052 4.504 4.556 -0.000 0.000 0.300 229 H C 1.387 176.702 175.328 -0.022 0.000 1.090 229 H CA 1.862 57.901 56.048 -0.015 0.000 1.327 229 H CB -0.189 29.569 29.762 -0.007 0.000 1.383 229 H HN 0.638 nan 8.280 nan 0.000 0.508 230 D N 0.244 120.705 120.400 0.102 0.000 2.144 230 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 230 D C 2.356 178.656 176.300 -0.001 0.000 0.984 230 D CA 1.606 55.629 54.000 0.038 0.000 0.834 230 D CB -0.222 40.589 40.800 0.018 0.000 0.955 230 D HN 0.415 nan 8.370 nan 0.000 0.465 231 S N 0.075 115.758 115.700 -0.028 0.000 2.414 231 S HA -0.080 4.390 4.470 -0.000 0.000 0.227 231 S C 1.966 176.521 174.600 -0.075 0.000 1.022 231 S CA 0.227 58.384 58.200 -0.072 0.000 0.958 231 S CB -0.313 62.825 63.200 -0.104 0.000 0.797 231 S HN 0.161 nan 8.310 nan 0.000 0.493 232 L N 0.981 122.181 121.223 -0.039 0.000 2.056 232 L HA 0.165 4.505 4.340 -0.000 0.000 0.207 232 L C 2.227 179.089 176.870 -0.014 0.000 1.078 232 L CA 1.455 56.278 54.840 -0.028 0.000 0.749 232 L CB -0.974 41.093 42.059 0.013 0.000 0.901 232 L HN 0.402 nan 8.230 nan 0.000 0.433 233 L N -0.129 121.098 121.223 0.006 0.000 2.017 233 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 233 L C 2.410 179.276 176.870 -0.006 0.000 1.073 233 L CA 1.878 56.723 54.840 0.009 0.000 0.745 233 L CB -0.878 41.190 42.059 0.015 0.000 0.894 233 L HN 0.415 nan 8.230 nan 0.000 0.432 234 E N -0.551 119.638 120.200 -0.019 0.000 2.110 234 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 234 E C 2.116 178.702 176.600 -0.024 0.000 0.988 234 E CA 1.106 57.493 56.400 -0.021 0.000 0.804 234 E CB -0.272 29.402 29.700 -0.042 0.000 0.745 234 E HN 0.662 nan 8.360 nan 0.000 0.458 235 A N 1.221 123.998 122.820 -0.072 0.000 1.898 235 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 235 A C 2.430 179.993 177.584 -0.035 0.000 1.181 235 A CA 1.610 53.584 52.037 -0.104 0.000 0.620 235 A CB -1.037 17.851 19.000 -0.186 0.000 0.819 235 A HN 0.354 nan 8.150 nan 0.000 0.442 236 G N -0.803 107.986 108.800 -0.019 0.000 2.421 236 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.216 236 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.216 236 G C 1.621 176.482 174.900 -0.064 0.000 1.171 236 G CA 1.347 46.459 45.100 0.020 0.000 0.775 236 G HN 0.554 nan 8.290 nan 0.000 0.543 237 Q N -0.385 119.386 119.800 -0.048 0.000 2.167 237 Q HA -0.016 4.324 4.340 -0.000 0.000 0.202 237 Q C 2.016 177.960 176.000 -0.092 0.000 0.970 237 Q CA 1.107 56.853 55.803 -0.095 0.000 0.855 237 Q CB -0.513 28.200 28.738 -0.042 0.000 0.911 237 Q HN 0.459 nan 8.270 nan 0.000 0.438 238 F N -0.317 119.535 119.950 -0.164 0.000 2.113 238 F HA -0.166 4.361 4.527 -0.000 0.000 0.297 238 F C 1.598 177.274 175.800 -0.205 0.000 1.103 238 F CA 1.141 59.045 58.000 -0.159 0.000 1.248 238 F CB -0.088 38.832 39.000 -0.134 0.000 0.999 238 F HN 0.104 nan 8.300 nan 0.000 0.475 239 I N 0.677 121.241 120.570 -0.009 0.000 2.226 239 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 239 I C 2.733 178.669 176.117 -0.302 0.000 1.100 239 I CA 1.505 62.744 61.300 -0.101 0.000 1.374 239 I CB -2.161 35.881 38.000 0.071 0.000 1.057 239 I HN 0.225 nan 8.210 nan 0.000 0.413 240 A N 0.098 122.568 122.820 -0.583 0.000 1.933 240 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 240 A C 2.438 179.751 177.584 -0.452 0.000 1.175 240 A CA 2.231 53.698 52.037 -0.949 0.000 0.628 240 A CB -0.990 17.195 19.000 -1.358 0.000 0.814 240 A HN 0.399 nan 8.150 nan 0.000 0.444 241 T N 0.273 114.609 114.554 -0.364 0.000 2.777 241 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 241 T C 1.816 176.355 174.700 -0.268 0.000 1.040 241 T CA 1.390 63.321 62.100 -0.282 0.000 1.141 241 T CB -0.335 68.363 68.868 -0.282 0.000 0.868 241 T HN 0.368 nan 8.240 nan 0.000 0.444 242 L N 0.618 121.634 121.223 -0.345 0.000 2.017 242 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 242 L C 2.760 179.527 176.870 -0.172 0.000 1.073 242 L CA 1.487 56.156 54.840 -0.286 0.000 0.745 242 L CB -0.481 41.336 42.059 -0.403 0.000 0.894 242 L HN 0.320 nan 8.230 nan 0.000 0.432 243 E N -0.205 119.900 120.200 -0.159 0.000 2.072 243 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 243 E C 1.853 178.419 176.600 -0.056 0.000 0.985 243 E CA 0.924 57.275 56.400 -0.082 0.000 0.801 243 E CB -0.089 29.602 29.700 -0.014 0.000 0.750 243 E HN 0.488 nan 8.360 nan 0.000 0.452 244 N N 0.723 119.380 118.700 -0.072 0.000 2.354 244 N HA -0.096 4.644 4.740 -0.000 0.000 0.179 244 N C 1.849 177.334 175.510 -0.042 0.000 1.021 244 N CA 0.541 53.566 53.050 -0.041 0.000 0.887 244 N CB 0.024 38.482 38.487 -0.048 0.000 0.974 244 N HN -0.007 nan 8.380 nan 0.000 0.437 245 R N 1.708 122.169 120.500 -0.065 0.000 2.062 245 R HA 0.031 4.371 4.340 -0.000 0.000 0.229 245 R C 1.863 178.148 176.300 -0.024 0.000 1.128 245 R CA 1.525 57.595 56.100 -0.050 0.000 0.960 245 R CB -0.279 29.978 30.300 -0.071 0.000 0.855 245 R HN 0.277 nan 8.270 nan 0.000 0.432 246 Q N -1.354 118.434 119.800 -0.020 0.000 2.302 246 Q HA 0.182 4.522 4.340 -0.000 0.000 0.202 246 Q C 0.776 176.795 176.000 0.032 0.000 0.936 246 Q CA 0.660 56.471 55.803 0.012 0.000 0.886 246 Q CB 0.444 29.198 28.738 0.027 0.000 0.986 246 Q HN 0.588 nan 8.270 nan 0.000 0.487 247 G N 1.249 110.062 108.800 0.022 0.000 2.179 247 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.257 247 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.257 247 G C -0.137 174.822 174.900 0.098 0.000 1.010 247 G CA 0.324 45.454 45.100 0.049 0.000 0.736 247 G HN 0.197 nan 8.290 nan 0.000 0.513 248 L N -1.201 120.054 121.223 0.054 0.000 2.323 248 L HA 0.663 5.003 4.340 -0.000 0.000 0.265 248 L C 0.368 177.143 176.870 -0.158 0.000 1.012 248 L CA -1.153 53.740 54.840 0.088 0.000 0.820 248 L CB 1.891 44.036 42.059 0.144 0.000 1.334 248 L HN -0.035 nan 8.230 nan 0.000 0.427 249 K N 0.753 120.934 120.400 -0.365 0.000 2.203 249 K HA 0.573 4.893 4.320 -0.000 0.000 0.251 249 K C -1.167 175.396 176.600 -0.061 0.000 0.944 249 K CA -0.802 55.271 56.287 -0.357 0.000 0.829 249 K CB 2.615 34.652 32.500 -0.771 0.000 1.125 249 K HN 0.192 nan 8.250 nan 0.000 0.430 250 V N 1.915 121.841 119.914 0.020 0.000 2.465 250 V HA 0.252 4.372 4.120 -0.000 0.000 0.279 250 V C 0.481 176.639 176.094 0.106 0.000 1.045 250 V CA 0.006 62.393 62.300 0.145 0.000 0.938 250 V CB 0.789 32.689 31.823 0.129 0.000 0.986 250 V HN 1.046 nan 8.190 nan 0.000 0.467 251 A N 3.221 126.124 122.820 0.137 0.000 2.846 251 A HA -0.208 4.112 4.320 -0.000 0.000 0.287 251 A C 0.537 178.097 177.584 -0.039 0.000 1.469 251 A CA 0.594 52.642 52.037 0.018 0.000 0.757 251 A CB -1.931 16.982 19.000 -0.145 0.000 1.033 251 A HN 1.455 nan 8.150 nan 0.000 0.516 252 C N 0.596 119.896 119.300 -0.001 0.000 2.322 252 C HA 0.594 5.054 4.460 -0.000 0.000 0.343 252 C C -0.075 174.811 174.990 -0.173 0.000 1.190 252 C CA -1.323 57.689 59.018 -0.010 0.000 1.704 252 C CB -0.243 27.471 27.740 -0.044 0.000 2.293 252 C HN 0.514 nan 8.230 nan 0.000 0.523 253 P HA -0.122 nan 4.420 nan 0.000 0.216 253 P C 1.165 178.085 177.300 -0.633 0.000 1.150 253 P CA 1.583 64.296 63.100 -0.644 0.000 0.837 253 P CB 0.204 31.129 31.700 -1.291 0.000 0.786 254 E N -0.158 119.628 120.200 -0.690 0.000 2.058 254 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 254 E C 2.083 178.582 176.600 -0.167 0.000 0.997 254 E CA 1.293 57.442 56.400 -0.418 0.000 0.801 254 E CB -0.733 28.838 29.700 -0.215 0.000 0.746 254 E HN 0.428 nan 8.360 nan 0.000 0.450 255 E N 0.505 120.629 120.200 -0.126 0.000 2.051 255 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 255 E C 2.004 178.583 176.600 -0.035 0.000 0.991 255 E CA 1.180 57.556 56.400 -0.041 0.000 0.799 255 E CB -0.113 29.587 29.700 -0.000 0.000 0.748 255 E HN 0.248 nan 8.360 nan 0.000 0.449 256 I N 0.994 121.508 120.570 -0.093 0.000 2.252 256 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 256 I C 2.602 178.582 176.117 -0.229 0.000 1.102 256 I CA 0.946 62.160 61.300 -0.143 0.000 1.385 256 I CB -0.341 37.588 38.000 -0.118 0.000 1.064 256 I HN 0.205 nan 8.210 nan 0.000 0.414 257 A N 0.315 123.061 122.820 -0.124 0.000 1.892 257 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 257 A C 2.329 179.902 177.584 -0.017 0.000 1.188 257 A CA 1.931 53.964 52.037 -0.006 0.000 0.631 257 A CB -1.094 18.019 19.000 0.188 0.000 0.822 257 A HN 0.519 nan 8.150 nan 0.000 0.447 258 Y N 0.534 120.770 120.300 -0.106 0.000 2.163 258 Y HA -0.142 4.408 4.550 -0.000 0.000 0.288 258 Y C 2.484 178.304 175.900 -0.135 0.000 1.136 258 Y CA 1.857 59.905 58.100 -0.086 0.000 1.147 258 Y CB -0.419 37.989 38.460 -0.086 0.000 0.987 258 Y HN 0.269 nan 8.280 nan 0.000 0.509 259 R N -0.165 120.192 120.500 -0.237 0.000 2.120 259 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 259 R C 1.907 177.989 176.300 -0.364 0.000 1.123 259 R CA 1.597 57.502 56.100 -0.325 0.000 0.975 259 R CB -0.262 29.919 30.300 -0.200 0.000 0.866 259 R HN 0.541 nan 8.270 nan 0.000 0.446 260 Q N 0.340 119.860 119.800 -0.466 0.000 2.403 260 Q HA 0.054 4.394 4.340 -0.000 0.000 0.203 260 Q C -0.083 175.632 176.000 -0.476 0.000 0.932 260 Q CA 0.140 55.557 55.803 -0.644 0.000 0.945 260 Q CB 0.496 28.439 28.738 -1.326 0.000 1.045 260 Q HN 0.195 nan 8.270 nan 0.000 0.511 261 K N -1.557 118.676 120.400 -0.277 0.000 3.339 261 K HA -0.174 4.146 4.320 -0.000 0.000 0.299 261 K C -0.042 176.692 176.600 0.223 0.000 1.270 261 K CA 0.643 56.902 56.287 -0.046 0.000 0.875 261 K CB -1.414 31.071 32.500 -0.024 0.000 1.298 261 K HN 0.309 nan 8.250 nan 0.000 0.485 262 W N 0.858 122.180 121.300 0.036 0.000 2.576 262 W HA 0.245 4.905 4.660 -0.000 0.000 0.270 262 W C 1.355 177.931 176.519 0.095 0.000 1.255 262 W CA 0.474 57.858 57.345 0.065 0.000 1.314 262 W CB -0.066 29.440 29.460 0.076 0.000 1.101 262 W HN 0.253 nan 8.180 nan 0.000 0.595 263 I N -0.889 119.880 120.570 0.331 0.000 2.892 263 I HA 0.493 4.663 4.170 -0.000 0.000 0.306 263 I C -0.337 175.944 176.117 0.274 0.000 1.078 263 I CA -1.231 60.231 61.300 0.270 0.000 1.032 263 I CB 2.072 40.234 38.000 0.269 0.000 1.229 263 I HN -0.268 nan 8.210 nan 0.000 0.435 264 D N 3.398 123.936 120.400 0.230 0.000 2.478 264 D HA 0.532 5.172 4.640 -0.000 0.000 0.263 264 D C 1.020 177.473 176.300 0.254 0.000 1.153 264 D CA -0.319 53.832 54.000 0.252 0.000 1.038 264 D CB 1.299 42.191 40.800 0.152 0.000 1.120 264 D HN 0.689 nan 8.370 nan 0.000 0.564 265 A N 0.040 123.017 122.820 0.261 0.000 1.908 265 A HA 0.019 4.339 4.320 -0.000 0.000 0.218 265 A C 2.168 179.739 177.584 -0.023 0.000 1.181 265 A CA 2.534 54.605 52.037 0.056 0.000 0.627 265 A CB -1.459 17.602 19.000 0.102 0.000 0.818 265 A HN 0.704 nan 8.150 nan 0.000 0.445 266 A N -0.751 122.088 122.820 0.033 0.000 1.933 266 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 266 A C 2.130 179.728 177.584 0.023 0.000 1.175 266 A CA 1.729 53.779 52.037 0.022 0.000 0.628 266 A CB -0.551 18.471 19.000 0.037 0.000 0.814 266 A HN 0.676 nan 8.150 nan 0.000 0.444 267 Q N -1.226 118.604 119.800 0.050 0.000 2.079 267 Q HA -0.110 4.230 4.340 -0.000 0.000 0.200 267 Q C 2.111 178.140 176.000 0.048 0.000 0.974 267 Q CA 1.342 57.188 55.803 0.071 0.000 0.840 267 Q CB -0.316 28.492 28.738 0.116 0.000 0.898 267 Q HN 0.589 nan 8.270 nan 0.000 0.430 268 L N 1.255 122.467 121.223 -0.019 0.000 2.046 268 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 268 L C 2.144 178.964 176.870 -0.083 0.000 1.077 268 L CA 1.948 56.725 54.840 -0.105 0.000 0.747 268 L CB -0.458 41.370 42.059 -0.385 0.000 0.896 268 L HN 0.187 nan 8.230 nan 0.000 0.432 269 E N -0.449 119.700 120.200 -0.084 0.000 2.085 269 E HA -0.312 4.038 4.350 -0.000 0.000 0.194 269 E C 2.263 178.861 176.600 -0.004 0.000 0.994 269 E CA 1.511 57.879 56.400 -0.052 0.000 0.801 269 E CB -0.151 29.523 29.700 -0.043 0.000 0.743 269 E HN 0.515 nan 8.360 nan 0.000 0.453 270 K N 0.208 120.618 120.400 0.017 0.000 2.147 270 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 270 K C 2.087 178.727 176.600 0.066 0.000 1.049 270 K CA 0.995 57.307 56.287 0.040 0.000 0.936 270 K CB -0.015 32.513 32.500 0.046 0.000 0.722 270 K HN 0.200 nan 8.250 nan 0.000 0.446 271 L N 0.048 121.324 121.223 0.088 0.000 2.156 271 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 271 L C 2.487 179.436 176.870 0.132 0.000 1.095 271 L CA 0.944 55.870 54.840 0.143 0.000 0.770 271 L CB -0.407 41.774 42.059 0.203 0.000 0.914 271 L HN 0.219 nan 8.230 nan 0.000 0.439 272 A N 0.052 122.922 122.820 0.083 0.000 2.014 272 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 272 A C 2.552 180.181 177.584 0.075 0.000 1.163 272 A CA 1.233 53.318 52.037 0.081 0.000 0.652 272 A CB -0.422 18.591 19.000 0.021 0.000 0.808 272 A HN 0.354 nan 8.150 nan 0.000 0.449 273 A N 1.022 123.876 122.820 0.057 0.000 1.865 273 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 273 A C 0.327 177.942 177.584 0.052 0.000 1.191 273 A CA 1.838 53.903 52.037 0.046 0.000 0.623 273 A CB -1.624 17.398 19.000 0.036 0.000 0.826 273 A HN 0.504 nan 8.150 nan 0.000 0.444 274 P HA 0.013 nan 4.420 nan 0.000 0.242 274 P C 0.625 177.962 177.300 0.062 0.000 1.197 274 P CA 0.741 63.873 63.100 0.054 0.000 0.765 274 P CB -0.027 31.706 31.700 0.055 0.000 0.936 275 L N -1.456 119.819 121.223 0.086 0.000 2.728 275 L HA 0.312 4.652 4.340 -0.000 0.000 0.238 275 L C 2.331 179.259 176.870 0.097 0.000 1.143 275 L CA 0.033 54.935 54.840 0.104 0.000 0.937 275 L CB -0.356 41.809 42.059 0.176 0.000 1.225 275 L HN -0.161 nan 8.230 nan 0.000 0.507 276 A N 0.588 123.451 122.820 0.072 0.000 1.978 276 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 276 A C 2.154 179.769 177.584 0.051 0.000 1.170 276 A CA 1.641 53.713 52.037 0.057 0.000 0.636 276 A CB -0.181 18.843 19.000 0.040 0.000 0.810 276 A HN 0.217 nan 8.150 nan 0.000 0.448 277 K N 0.292 120.718 120.400 0.044 0.000 2.365 277 K HA -0.030 4.290 4.320 -0.000 0.000 0.199 277 K C 0.535 177.159 176.600 0.040 0.000 1.045 277 K CA 0.937 57.245 56.287 0.035 0.000 0.962 277 K CB -0.211 32.304 32.500 0.026 0.000 0.759 277 K HN 0.890 nan 8.250 nan 0.000 0.469 278 N N -2.722 116.012 118.700 0.056 0.000 2.531 278 N HA 0.248 4.988 4.740 -0.000 0.000 0.290 278 N C 1.124 176.688 175.510 0.091 0.000 1.257 278 N CA -0.403 52.684 53.050 0.061 0.000 0.863 278 N CB 0.709 39.228 38.487 0.053 0.000 1.320 278 N HN -0.141 nan 8.380 nan 0.000 0.538 279 G N -0.918 107.933 108.800 0.085 0.000 2.450 279 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.220 279 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.220 279 G C 0.924 175.916 174.900 0.155 0.000 1.130 279 G CA 0.796 45.954 45.100 0.096 0.000 0.760 279 G HN 0.655 nan 8.290 nan 0.000 0.557 280 Y N 1.292 121.619 120.300 0.045 0.000 2.243 280 Y HA 0.112 4.662 4.550 -0.000 0.000 0.293 280 Y C 2.818 178.799 175.900 0.135 0.000 1.124 280 Y CA 1.293 59.443 58.100 0.082 0.000 1.159 280 Y CB -0.160 38.327 38.460 0.045 0.000 1.008 280 Y HN 0.147 nan 8.280 nan 0.000 0.527 281 G N -0.418 108.566 108.800 0.307 0.000 2.418 281 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.217 281 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.217 281 G C 1.351 176.318 174.900 0.113 0.000 1.158 281 G CA 0.902 46.120 45.100 0.198 0.000 0.771 281 G HN 0.442 nan 8.290 nan 0.000 0.545 282 Q N -1.006 118.860 119.800 0.108 0.000 2.135 282 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 282 Q C 2.190 178.231 176.000 0.067 0.000 0.981 282 Q CA 1.486 57.332 55.803 0.071 0.000 0.856 282 Q CB -0.327 28.455 28.738 0.073 0.000 0.902 282 Q HN 0.645 nan 8.270 nan 0.000 0.425 283 Y N 0.963 121.236 120.300 -0.045 0.000 2.163 283 Y HA -0.182 4.368 4.550 -0.000 0.000 0.288 283 Y C 1.691 177.518 175.900 -0.122 0.000 1.136 283 Y CA 1.321 59.362 58.100 -0.098 0.000 1.147 283 Y CB -0.152 38.206 38.460 -0.170 0.000 0.987 283 Y HN 0.009 nan 8.280 nan 0.000 0.509 284 L N 0.050 121.174 121.223 -0.164 0.000 2.083 284 L HA -0.251 4.089 4.340 -0.000 0.000 0.209 284 L C 2.373 179.099 176.870 -0.241 0.000 1.083 284 L CA 1.716 56.407 54.840 -0.249 0.000 0.752 284 L CB -0.566 41.443 42.059 -0.082 0.000 0.899 284 L HN 0.182 nan 8.230 nan 0.000 0.433 285 K N -0.094 120.219 120.400 -0.144 0.000 2.057 285 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 285 K C 2.235 178.741 176.600 -0.156 0.000 1.050 285 K CA 1.090 57.301 56.287 -0.126 0.000 0.935 285 K CB -0.175 32.288 32.500 -0.061 0.000 0.715 285 K HN 0.148 nan 8.250 nan 0.000 0.439 286 R N 1.365 121.763 120.500 -0.170 0.000 2.127 286 R HA -0.086 4.254 4.340 -0.000 0.000 0.238 286 R C 2.052 178.223 176.300 -0.214 0.000 1.134 286 R CA 1.001 57.001 56.100 -0.166 0.000 0.975 286 R CB -0.205 30.010 30.300 -0.142 0.000 0.865 286 R HN 0.149 nan 8.270 nan 0.000 0.447 287 L N 0.578 121.605 121.223 -0.326 0.000 2.353 287 L HA -0.173 4.167 4.340 -0.000 0.000 0.220 287 L C 1.957 178.725 176.870 -0.170 0.000 1.133 287 L CA 0.826 55.496 54.840 -0.282 0.000 0.798 287 L CB -0.278 41.560 42.059 -0.369 0.000 0.922 287 L HN 0.324 nan 8.230 nan 0.000 0.445 288 L N -0.664 120.443 121.223 -0.193 0.000 2.313 288 L HA -0.089 4.251 4.340 -0.000 0.000 0.214 288 L C 2.085 178.925 176.870 -0.049 0.000 1.119 288 L CA 1.433 56.192 54.840 -0.136 0.000 0.809 288 L CB -0.376 41.590 42.059 -0.154 0.000 0.933 288 L HN 0.398 nan 8.230 nan 0.000 0.449 289 T N -5.511 109.005 114.554 -0.064 0.000 3.043 289 T HA 0.138 4.488 4.350 -0.000 0.000 0.272 289 T C 0.360 175.030 174.700 -0.050 0.000 0.990 289 T CA -0.383 61.691 62.100 -0.043 0.000 0.897 289 T CB 0.403 69.246 68.868 -0.041 0.000 1.111 289 T HN 0.121 nan 8.240 nan 0.000 0.529 290 E N 1.587 121.744 120.200 -0.071 0.000 2.171 290 E HA 0.404 4.754 4.350 -0.000 0.000 0.271 290 E C -1.100 175.430 176.600 -0.117 0.000 0.916 290 E CA -0.507 55.843 56.400 -0.084 0.000 0.774 290 E CB 1.493 31.140 29.700 -0.088 0.000 1.128 290 E HN 0.071 nan 8.360 nan 0.000 0.403 291 T N 2.969 117.427 114.554 -0.159 0.000 2.794 291 T HA 0.260 4.610 4.350 -0.000 0.000 0.296 291 T C -0.516 173.934 174.700 -0.417 0.000 0.949 291 T CA -0.326 61.601 62.100 -0.289 0.000 1.101 291 T CB 0.743 69.408 68.868 -0.339 0.000 0.905 291 T HN 0.185 nan 8.240 nan 0.000 0.516 292 V N 5.068 124.747 119.914 -0.391 0.000 2.444 292 V HA 0.394 4.514 4.120 -0.000 0.000 0.294 292 V C -0.734 175.168 176.094 -0.319 0.000 1.022 292 V CA -1.024 61.096 62.300 -0.299 0.000 0.850 292 V CB 0.720 32.474 31.823 -0.114 0.000 0.992 292 V HN 0.803 nan 8.190 nan 0.000 0.426 293 Y N 0.000 120.302 120.300 0.004 0.000 2.660 293 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 293 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 293 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758