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 2xwb_1_I DATA FIRST_RESID 1 DATA SEQUENCE ILGGREAEAH ARPYMASVQL NGAHLcGGVL VAEQWVLSAA HcLEDAADGK DATA SEQUENCE VQVLLGAHSL SQPEPSKRLY DVLRAVPHPD SQPDTIDHDL LLLQLSEKAT DATA SEQUENCE LGPAVRPLPW QRVDRDVAPG TLcDVAGWGI VNHAGRRPDS LQHVLLPVLD DATA SEQUENCE RATcNRRTHH DGAITERLMc AESNRRDScK GDAGGPLVcG GVLEGVVTSG DATA SEQUENCE SRVcGNRKKP GIYTRVASYA AWIDSVLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.073 176.117 -0.073 0.000 1.063 1 I CA 0.000 61.269 61.300 -0.051 0.000 1.566 1 I CB 0.000 37.955 38.000 -0.076 0.000 1.214 2 L N 4.323 125.505 121.223 -0.069 0.000 2.367 2 L HA 0.439 4.779 4.340 -0.000 0.000 0.275 2 L C 1.430 178.260 176.870 -0.067 0.000 1.129 2 L CA 0.348 55.133 54.840 -0.092 0.000 0.839 2 L CB 0.877 42.872 42.059 -0.106 0.000 1.133 2 L HN 0.922 nan 8.230 nan 0.000 0.453 3 G N 2.740 111.497 108.800 -0.072 0.000 2.273 3 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.280 3 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.280 3 G C 0.421 175.272 174.900 -0.081 0.000 1.047 3 G CA 0.161 45.225 45.100 -0.061 0.000 0.869 3 G HN 0.983 nan 8.290 nan 0.000 0.502 4 G N -1.174 107.563 108.800 -0.106 0.000 2.568 4 G HA2 0.775 4.735 3.960 -0.000 0.000 0.293 4 G HA3 0.775 4.735 3.960 -0.000 0.000 0.293 4 G C 0.025 174.807 174.900 -0.198 0.000 1.347 4 G CA -0.966 44.035 45.100 -0.164 0.000 1.039 4 G HN 0.565 nan 8.290 nan 0.000 0.523 5 R N -0.893 119.413 120.500 -0.324 0.000 2.837 5 R HA 0.330 4.670 4.340 -0.000 0.000 0.271 5 R C -0.865 175.316 176.300 -0.197 0.000 0.993 5 R CA -0.804 55.132 56.100 -0.274 0.000 0.931 5 R CB 2.379 32.472 30.300 -0.345 0.000 1.206 5 R HN 0.616 nan 8.270 nan 0.000 0.474 6 E N 1.871 122.037 120.200 -0.057 0.000 2.104 6 E HA 0.210 4.560 4.350 -0.000 0.000 0.278 6 E C -0.530 176.164 176.600 0.157 0.000 1.127 6 E CA -0.302 56.117 56.400 0.031 0.000 0.897 6 E CB 0.713 30.445 29.700 0.052 0.000 1.043 6 E HN 0.612 nan 8.360 nan 0.000 0.410 7 A N 4.887 127.858 122.820 0.252 0.000 2.507 7 A HA 0.001 4.321 4.320 -0.000 0.000 0.235 7 A C 0.154 177.856 177.584 0.196 0.000 1.070 7 A CA 0.017 52.221 52.037 0.280 0.000 0.768 7 A CB 0.286 19.367 19.000 0.135 0.000 1.011 7 A HN 0.778 nan 8.150 nan 0.000 0.502 8 E N 0.546 120.773 120.200 0.046 0.000 2.373 8 E HA 0.346 4.696 4.350 -0.000 0.000 0.267 8 E C 0.428 176.928 176.600 -0.167 0.000 1.032 8 E CA 0.075 56.445 56.400 -0.050 0.000 0.889 8 E CB 0.750 30.426 29.700 -0.040 0.000 0.984 8 E HN 0.783 nan 8.360 nan 0.000 0.425 9 A N 4.214 126.788 122.820 -0.410 0.000 2.563 9 A HA -0.119 4.201 4.320 -0.000 0.000 0.256 9 A C 0.131 177.621 177.584 -0.156 0.000 1.056 9 A CA 0.269 51.931 52.037 -0.625 0.000 0.775 9 A CB -0.437 18.328 19.000 -0.391 0.000 0.973 9 A HN 0.883 nan 8.150 nan 0.000 0.516 10 H N 0.053 119.125 119.070 0.003 0.000 2.820 10 H HA -0.260 4.296 4.556 -0.000 0.000 0.295 10 H C 1.243 176.564 175.328 -0.013 0.000 1.187 10 H CA 0.913 56.978 56.048 0.028 0.000 1.144 10 H CB -1.764 28.013 29.762 0.024 0.000 1.354 10 H HN 1.002 nan 8.280 nan 0.000 0.395 11 A N 0.603 123.437 122.820 0.022 0.000 2.208 11 A HA 0.079 4.399 4.320 -0.000 0.000 0.209 11 A C 1.396 178.957 177.584 -0.038 0.000 1.161 11 A CA 0.361 52.394 52.037 -0.007 0.000 0.782 11 A CB 0.253 19.225 19.000 -0.046 0.000 0.816 11 A HN 0.345 nan 8.150 nan 0.000 0.477 12 R N -0.512 119.916 120.500 -0.120 0.000 2.585 12 R HA 0.236 4.576 4.340 -0.000 0.000 0.278 12 R C -2.403 173.654 176.300 -0.405 0.000 1.663 12 R CA -1.556 54.309 56.100 -0.391 0.000 1.592 12 R CB 0.907 30.830 30.300 -0.628 0.000 1.200 12 R HN 0.086 nan 8.270 nan 0.000 0.611 13 P HA -0.213 nan 4.420 nan 0.000 0.217 13 P C 0.730 178.045 177.300 0.024 0.000 1.148 13 P CA 1.279 64.395 63.100 0.026 0.000 0.828 13 P CB 0.034 31.803 31.700 0.116 0.000 0.783 14 Y N -2.687 117.666 120.300 0.088 0.000 2.497 14 Y HA 0.152 4.702 4.550 -0.000 0.000 0.292 14 Y C 1.206 177.168 175.900 0.103 0.000 1.137 14 Y CA -0.510 57.642 58.100 0.086 0.000 1.285 14 Y CB -1.501 37.005 38.460 0.078 0.000 0.991 14 Y HN -0.150 nan 8.280 nan 0.000 0.556 15 M N 2.069 121.498 119.600 -0.284 0.000 2.269 15 M HA 0.418 4.898 4.480 -0.000 0.000 0.350 15 M C -0.316 176.077 176.300 0.155 0.000 1.429 15 M CA -0.531 54.726 55.300 -0.072 0.000 1.063 15 M CB -0.095 32.384 32.600 -0.202 0.000 1.841 15 M HN 0.348 nan 8.290 nan 0.000 0.455 16 A N 3.536 126.492 122.820 0.228 0.000 2.384 16 A HA 0.786 5.106 4.320 -0.000 0.000 0.312 16 A C -0.818 176.939 177.584 0.288 0.000 1.113 16 A CA -0.700 51.466 52.037 0.215 0.000 0.779 16 A CB 1.556 20.631 19.000 0.126 0.000 1.307 16 A HN 0.721 nan 8.150 nan 0.000 0.436 17 S N 1.267 117.036 115.700 0.115 0.000 2.532 17 S HA 0.438 4.908 4.470 -0.000 0.000 0.256 17 S C -0.716 173.809 174.600 -0.126 0.000 1.298 17 S CA -0.441 57.744 58.200 -0.025 0.000 1.166 17 S CB -0.171 62.814 63.200 -0.357 0.000 1.022 17 S HN 0.769 nan 8.310 nan 0.000 0.480 18 V N 6.070 125.897 119.914 -0.146 0.000 2.450 18 V HA 0.185 4.305 4.120 -0.000 0.000 0.281 18 V C 0.296 176.244 176.094 -0.244 0.000 1.019 18 V CA 0.410 62.616 62.300 -0.156 0.000 1.062 18 V CB 0.335 32.083 31.823 -0.125 0.000 0.979 18 V HN 0.777 nan 8.190 nan 0.000 0.477 19 Q N 3.993 123.700 119.800 -0.156 0.000 2.340 19 Q HA 0.576 4.916 4.340 -0.000 0.000 0.268 19 Q C -1.077 174.873 176.000 -0.084 0.000 1.031 19 Q CA -0.920 54.801 55.803 -0.137 0.000 0.804 19 Q CB 2.791 31.464 28.738 -0.108 0.000 1.286 19 Q HN 0.598 nan 8.270 nan 0.000 0.448 20 L N 3.782 124.963 121.223 -0.070 0.000 2.272 20 L HA 0.392 4.732 4.340 -0.000 0.000 0.289 20 L C -0.780 176.072 176.870 -0.031 0.000 1.032 20 L CA 0.082 54.896 54.840 -0.044 0.000 0.810 20 L CB 0.606 42.644 42.059 -0.036 0.000 1.205 20 L HN 0.597 nan 8.230 nan 0.000 0.422 21 N N 4.168 122.852 118.700 -0.027 0.000 2.727 21 N HA -0.184 4.556 4.740 -0.000 0.000 0.251 21 N C 0.875 176.371 175.510 -0.024 0.000 1.040 21 N CA 1.204 54.242 53.050 -0.021 0.000 0.712 21 N CB -1.454 37.024 38.487 -0.015 0.000 0.912 21 N HN 1.202 nan 8.380 nan 0.000 0.545 22 G N -1.830 106.951 108.800 -0.031 0.000 2.258 22 G HA2 0.019 3.979 3.960 -0.000 0.000 0.274 22 G HA3 0.019 3.979 3.960 -0.000 0.000 0.274 22 G C 0.131 175.011 174.900 -0.033 0.000 1.021 22 G CA 0.977 46.056 45.100 -0.035 0.000 0.798 22 G HN 1.410 nan 8.290 nan 0.000 0.507 23 A N -0.866 121.935 122.820 -0.031 0.000 2.427 23 A HA 0.698 5.018 4.320 -0.000 0.000 0.298 23 A C -0.245 177.336 177.584 -0.005 0.000 1.036 23 A CA -0.063 51.967 52.037 -0.012 0.000 0.701 23 A CB 0.880 19.880 19.000 0.000 0.000 1.250 23 A HN 1.160 nan 8.150 nan 0.000 0.412 24 H N 1.289 120.304 119.070 -0.091 0.000 3.064 24 H HA 0.224 4.780 4.556 -0.000 0.000 0.329 24 H C 0.537 175.847 175.328 -0.030 0.000 1.020 24 H CA 1.095 57.089 56.048 -0.090 0.000 1.402 24 H CB 0.601 30.289 29.762 -0.124 0.000 1.379 24 H HN 0.642 nan 8.280 nan 0.000 0.594 25 L N 3.947 124.954 121.223 -0.361 0.000 2.691 25 L HA 0.341 4.681 4.340 -0.000 0.000 0.185 25 L C -0.420 176.354 176.870 -0.160 0.000 1.081 25 L CA 0.703 55.461 54.840 -0.136 0.000 0.865 25 L CB 0.415 42.406 42.059 -0.113 0.000 1.370 25 L HN 0.667 nan 8.230 nan 0.000 0.488 26 c N -0.277 118.114 118.600 -0.347 0.000 3.154 26 c HA 0.837 5.407 4.570 -0.000 0.000 0.312 26 c C 0.437 174.451 174.090 -0.127 0.000 1.349 26 c CA -0.760 55.483 56.329 -0.142 0.000 1.518 26 c CB 0.949 43.389 42.510 -0.117 0.000 1.934 26 c HN 0.549 nan 8.230 nan 0.000 0.462 27 G N -0.115 108.748 108.800 0.105 0.000 2.448 27 G HA2 0.628 4.588 3.960 -0.000 0.000 0.285 27 G HA3 0.628 4.588 3.960 -0.000 0.000 0.285 27 G C -0.252 174.722 174.900 0.124 0.000 1.176 27 G CA 0.052 45.278 45.100 0.209 0.000 0.852 27 G HN 1.228 nan 8.290 nan 0.000 0.530 28 G N -1.835 107.060 108.800 0.158 0.000 2.672 28 G HA2 0.648 4.608 3.960 -0.000 0.000 0.292 28 G HA3 0.648 4.608 3.960 -0.000 0.000 0.292 28 G C -1.687 173.308 174.900 0.158 0.000 1.375 28 G CA -0.526 44.645 45.100 0.120 0.000 0.890 28 G HN 1.267 nan 8.290 nan 0.000 0.476 29 V N 0.842 120.843 119.914 0.145 0.000 2.686 29 V HA 0.603 4.723 4.120 -0.000 0.000 0.306 29 V C -1.074 175.115 176.094 0.158 0.000 1.065 29 V CA -0.931 61.486 62.300 0.195 0.000 0.894 29 V CB 1.709 33.660 31.823 0.214 0.000 1.004 29 V HN 0.773 nan 8.190 nan 0.000 0.424 30 L N 7.623 128.958 121.223 0.185 0.000 2.462 30 L HA 0.306 4.646 4.340 -0.000 0.000 0.283 30 L C 1.080 178.045 176.870 0.159 0.000 1.166 30 L CA 0.867 55.793 54.840 0.143 0.000 0.964 30 L CB 1.081 43.215 42.059 0.125 0.000 1.294 30 L HN 0.733 nan 8.230 nan 0.000 0.449 31 V N 2.133 122.126 119.914 0.132 0.000 2.951 31 V HA 0.461 4.581 4.120 -0.000 0.000 0.255 31 V C 0.931 177.145 176.094 0.200 0.000 1.088 31 V CA 0.854 63.237 62.300 0.138 0.000 1.109 31 V CB -0.841 30.947 31.823 -0.059 0.000 0.724 31 V HN 0.712 nan 8.190 nan 0.000 0.471 32 A N -0.171 122.767 122.820 0.197 0.000 2.475 32 A HA 0.659 4.979 4.320 -0.000 0.000 0.281 32 A C 0.610 178.293 177.584 0.164 0.000 1.263 32 A CA -0.123 52.046 52.037 0.220 0.000 0.776 32 A CB 0.870 20.064 19.000 0.323 0.000 1.347 32 A HN 0.175 nan 8.150 nan 0.000 0.443 33 E N -0.663 119.625 120.200 0.147 0.000 2.427 33 E HA -0.037 4.312 4.350 -0.000 0.000 0.196 33 E C 0.401 177.002 176.600 0.001 0.000 1.028 33 E CA 0.824 57.265 56.400 0.068 0.000 0.864 33 E CB 0.302 30.041 29.700 0.066 0.000 0.813 33 E HN 0.531 nan 8.360 nan 0.000 0.514 34 Q N -0.595 119.219 119.800 0.024 0.000 2.063 34 Q HA 0.124 4.463 4.340 -0.000 0.000 0.258 34 Q C -1.782 173.953 176.000 -0.441 0.000 0.855 34 Q CA -0.254 55.427 55.803 -0.204 0.000 1.057 34 Q CB 0.558 29.154 28.738 -0.237 0.000 1.267 34 Q HN 0.065 nan 8.270 nan 0.000 0.419 35 W N -0.084 121.178 121.300 -0.064 0.000 3.274 35 W HA 0.557 5.217 4.660 -0.000 0.000 0.327 35 W C -1.039 175.445 176.519 -0.059 0.000 1.172 35 W CA -0.671 56.635 57.345 -0.065 0.000 1.217 35 W CB 1.811 31.228 29.460 -0.072 0.000 1.376 35 W HN -0.200 nan 8.180 nan 0.000 0.507 36 V N 4.600 124.627 119.914 0.189 0.000 2.443 36 V HA 0.341 4.461 4.120 -0.000 0.000 0.293 36 V C -0.687 175.475 176.094 0.113 0.000 1.021 36 V CA -0.916 61.450 62.300 0.110 0.000 0.848 36 V CB 1.206 33.057 31.823 0.047 0.000 0.998 36 V HN 0.398 nan 8.190 nan 0.000 0.424 37 L N 4.602 125.870 121.223 0.075 0.000 2.350 37 L HA 0.819 5.159 4.340 -0.000 0.000 0.275 37 L C 0.206 177.108 176.870 0.053 0.000 1.099 37 L CA 1.304 56.172 54.840 0.047 0.000 0.808 37 L CB 1.498 43.539 42.059 -0.030 0.000 1.149 37 L HN 0.812 nan 8.230 nan 0.000 0.442 38 S N 2.608 118.334 115.700 0.043 0.000 2.755 38 S HA 0.858 5.327 4.470 -0.000 0.000 0.286 38 S C -1.359 173.230 174.600 -0.018 0.000 1.207 38 S CA -0.198 58.013 58.200 0.018 0.000 0.892 38 S CB 0.597 63.800 63.200 0.005 0.000 1.240 38 S HN 1.031 nan 8.310 nan 0.000 0.525 39 A N 0.648 123.425 122.820 -0.072 0.000 2.327 39 A HA 0.747 5.067 4.320 -0.000 0.000 0.283 39 A C 1.113 178.597 177.584 -0.167 0.000 1.127 39 A CA 0.233 52.194 52.037 -0.127 0.000 0.810 39 A CB 0.439 19.310 19.000 -0.213 0.000 1.066 39 A HN 1.370 nan 8.150 nan 0.000 0.492 40 A N 1.208 123.972 122.820 -0.093 0.000 1.968 40 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 40 A C 1.710 179.265 177.584 -0.049 0.000 1.169 40 A CA 1.484 53.492 52.037 -0.048 0.000 0.638 40 A CB -0.879 18.111 19.000 -0.018 0.000 0.812 40 A HN 1.065 nan 8.150 nan 0.000 0.446 41 H N -1.697 117.362 119.070 -0.017 0.000 2.561 41 H HA -0.038 4.518 4.556 -0.000 0.000 0.278 41 H C 1.581 176.907 175.328 -0.003 0.000 1.014 41 H CA 1.175 57.216 56.048 -0.011 0.000 1.211 41 H CB -0.755 28.996 29.762 -0.018 0.000 1.365 41 H HN 0.416 nan 8.280 nan 0.000 0.594 42 c N 0.745 119.123 118.600 -0.370 0.000 2.446 42 c HA 0.005 4.575 4.570 -0.000 0.000 0.279 42 c C 2.102 176.144 174.090 -0.079 0.000 1.366 42 c CA 0.029 56.217 56.329 -0.235 0.000 1.763 42 c CB -0.791 41.568 42.510 -0.251 0.000 1.929 42 c HN 0.391 nan 8.230 nan 0.000 0.509 43 L N 0.761 121.955 121.223 -0.049 0.000 2.685 43 L HA 0.151 4.491 4.340 -0.000 0.000 0.233 43 L C 1.857 178.733 176.870 0.009 0.000 1.173 43 L CA 0.982 55.814 54.840 -0.014 0.000 0.961 43 L CB -0.988 41.068 42.059 -0.005 0.000 1.217 43 L HN 0.379 nan 8.230 nan 0.000 0.478 44 E N -0.583 119.632 120.200 0.025 0.000 2.170 44 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 44 E C 0.539 177.157 176.600 0.030 0.000 0.981 44 E CA 0.775 57.197 56.400 0.038 0.000 0.830 44 E CB 0.270 30.008 29.700 0.064 0.000 0.775 44 E HN 0.411 nan 8.360 nan 0.000 0.470 45 D N -0.140 120.277 120.400 0.028 0.000 2.369 45 D HA 0.142 4.782 4.640 -0.000 0.000 0.211 45 D C 0.971 177.278 176.300 0.012 0.000 1.077 45 D CA 0.135 54.149 54.000 0.023 0.000 0.842 45 D CB 0.428 41.245 40.800 0.029 0.000 0.947 45 D HN 0.081 nan 8.370 nan 0.000 0.509 46 A N 1.201 124.025 122.820 0.007 0.000 2.260 46 A HA 0.417 4.737 4.320 -0.000 0.000 0.208 46 A C 1.836 179.422 177.584 0.003 0.000 1.588 46 A CA 1.899 53.936 52.037 -0.000 0.000 0.600 46 A CB -0.886 18.110 19.000 -0.006 0.000 1.142 46 A HN 0.271 nan 8.150 nan 0.000 0.494 47 A N -0.855 121.967 122.820 0.004 0.000 3.386 47 A HA -0.335 3.985 4.320 -0.000 0.000 0.340 47 A C 0.837 178.422 177.584 0.002 0.000 1.797 47 A CA 2.032 54.072 52.037 0.005 0.000 0.939 47 A CB -2.174 16.830 19.000 0.007 0.000 1.453 47 A HN 0.952 nan 8.150 nan 0.000 0.623 48 D N 1.441 121.842 120.400 0.002 0.000 2.558 48 D HA 0.488 5.128 4.640 -0.000 0.000 0.221 48 D C 0.104 176.402 176.300 -0.003 0.000 1.143 48 D CA 1.720 55.720 54.000 -0.000 0.000 1.010 48 D CB -0.691 40.110 40.800 0.001 0.000 1.068 48 D HN 1.237 nan 8.370 nan 0.000 0.511 49 G N 1.184 109.981 108.800 -0.005 0.000 2.559 49 G HA2 0.300 4.260 3.960 -0.000 0.000 0.291 49 G HA3 0.300 4.260 3.960 -0.000 0.000 0.291 49 G C -1.418 173.475 174.900 -0.011 0.000 1.424 49 G CA -0.956 44.139 45.100 -0.009 0.000 0.786 49 G HN 0.159 nan 8.290 nan 0.000 0.485 50 K N 1.163 121.554 120.400 -0.015 0.000 2.414 50 K HA 0.544 4.864 4.320 -0.000 0.000 0.251 50 K C -0.314 176.273 176.600 -0.022 0.000 1.037 50 K CA -0.447 55.829 56.287 -0.017 0.000 0.980 50 K CB 1.005 33.494 32.500 -0.018 0.000 1.280 50 K HN 0.281 nan 8.250 nan 0.000 0.451 51 V N 4.273 124.174 119.914 -0.022 0.000 2.614 51 V HA 0.125 4.245 4.120 -0.000 0.000 0.291 51 V C 0.130 176.208 176.094 -0.026 0.000 1.049 51 V CA -0.000 62.283 62.300 -0.028 0.000 1.038 51 V CB 1.089 32.896 31.823 -0.026 0.000 0.980 51 V HN 0.814 nan 8.190 nan 0.000 0.481 52 Q N 2.540 122.322 119.800 -0.030 0.000 2.687 52 Q HA 0.784 5.124 4.340 -0.000 0.000 0.305 52 Q C -1.789 174.201 176.000 -0.017 0.000 1.006 52 Q CA -0.881 54.913 55.803 -0.016 0.000 0.763 52 Q CB 2.884 31.612 28.738 -0.016 0.000 1.506 52 Q HN 0.472 nan 8.270 nan 0.000 0.459 53 V N 1.685 121.611 119.914 0.020 0.000 2.569 53 V HA 0.317 4.437 4.120 -0.000 0.000 0.301 53 V C -1.541 174.597 176.094 0.074 0.000 1.044 53 V CA -0.625 61.688 62.300 0.022 0.000 0.874 53 V CB 1.779 33.608 31.823 0.010 0.000 1.002 53 V HN 0.520 nan 8.190 nan 0.000 0.424 54 L N 6.717 127.955 121.223 0.025 0.000 2.264 54 L HA 0.614 4.954 4.340 -0.000 0.000 0.287 54 L C -0.588 176.329 176.870 0.079 0.000 1.039 54 L CA 0.445 55.310 54.840 0.042 0.000 0.829 54 L CB 0.597 42.617 42.059 -0.064 0.000 1.211 54 L HN 0.533 nan 8.230 nan 0.000 0.427 55 L N 4.148 125.464 121.223 0.155 0.000 2.358 55 L HA 0.586 4.926 4.340 -0.000 0.000 0.268 55 L C 1.229 178.208 176.870 0.181 0.000 1.032 55 L CA -0.560 54.369 54.840 0.148 0.000 0.805 55 L CB 1.357 43.471 42.059 0.092 0.000 1.253 55 L HN 0.776 nan 8.230 nan 0.000 0.452 56 G N 1.199 110.113 108.800 0.190 0.000 2.341 56 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.292 56 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.292 56 G C 0.017 175.131 174.900 0.357 0.000 1.021 56 G CA 0.478 45.723 45.100 0.241 0.000 0.905 56 G HN 0.884 nan 8.290 nan 0.000 0.508 57 A N -1.630 121.384 122.820 0.323 0.000 2.356 57 A HA 0.890 5.210 4.320 -0.000 0.000 0.323 57 A C 0.245 177.998 177.584 0.283 0.000 1.119 57 A CA 0.474 52.691 52.037 0.300 0.000 0.790 57 A CB 1.366 20.439 19.000 0.121 0.000 1.273 57 A HN 0.886 nan 8.150 nan 0.000 0.452 58 H N 0.330 119.437 119.070 0.062 0.000 2.176 58 H HA 0.329 4.885 4.556 -0.000 0.000 0.228 58 H C 0.618 176.086 175.328 0.233 0.000 0.879 58 H CA 1.072 57.143 56.048 0.039 0.000 1.027 58 H CB 0.462 30.001 29.762 -0.371 0.000 1.356 58 H HN 0.602 nan 8.280 nan 0.000 0.425 59 S N 0.611 116.434 115.700 0.206 0.000 2.442 59 S HA 0.250 4.720 4.470 -0.000 0.000 0.297 59 S C 0.990 175.602 174.600 0.020 0.000 1.131 59 S CA -0.661 57.615 58.200 0.126 0.000 1.092 59 S CB 0.564 63.852 63.200 0.147 0.000 0.998 59 S HN 0.442 nan 8.310 nan 0.000 0.478 60 L N 4.030 125.207 121.223 -0.077 0.000 2.395 60 L HA 0.035 4.375 4.340 -0.000 0.000 0.218 60 L C 2.131 178.950 176.870 -0.085 0.000 1.130 60 L CA 0.796 55.527 54.840 -0.182 0.000 0.826 60 L CB -0.422 41.453 42.059 -0.307 0.000 0.941 60 L HN 0.786 nan 8.230 nan 0.000 0.451 61 S N -2.118 113.563 115.700 -0.032 0.000 2.811 61 S HA 0.057 4.527 4.470 -0.000 0.000 0.237 61 S C 0.865 175.470 174.600 0.008 0.000 1.038 61 S CA -0.492 57.700 58.200 -0.014 0.000 0.881 61 S CB -0.152 63.045 63.200 -0.006 0.000 0.815 61 S HN 0.234 nan 8.310 nan 0.000 0.582 62 Q N 3.070 122.887 119.800 0.028 0.000 2.315 62 Q HA 0.271 4.611 4.340 -0.000 0.000 0.289 62 Q C -2.577 173.451 176.000 0.047 0.000 1.044 62 Q CA -1.381 54.446 55.803 0.041 0.000 0.920 62 Q CB -0.118 28.655 28.738 0.059 0.000 1.214 62 Q HN 0.296 nan 8.270 nan 0.000 0.392 63 P HA -0.001 nan 4.420 nan 0.000 0.271 63 P C -1.153 176.182 177.300 0.058 0.000 1.220 63 P CA 0.343 63.465 63.100 0.037 0.000 0.768 63 P CB 0.609 32.323 31.700 0.023 0.000 0.848 64 E N 4.285 124.526 120.200 0.069 0.000 2.275 64 E HA 0.210 4.560 4.350 -0.000 0.000 0.270 64 E C -1.928 174.700 176.600 0.047 0.000 0.882 64 E CA -1.858 54.596 56.400 0.089 0.000 0.758 64 E CB 1.484 31.298 29.700 0.190 0.000 1.195 64 E HN 0.225 nan 8.360 nan 0.000 0.419 65 P HA -0.195 nan 4.420 nan 0.000 0.219 65 P C 1.094 178.381 177.300 -0.022 0.000 1.146 65 P CA 1.189 64.283 63.100 -0.010 0.000 0.808 65 P CB 0.233 31.919 31.700 -0.023 0.000 0.779 66 S N -2.446 113.225 115.700 -0.048 0.000 2.528 66 S HA 0.097 4.567 4.470 -0.000 0.000 0.219 66 S C 0.810 175.429 174.600 0.032 0.000 0.985 66 S CA -0.109 58.055 58.200 -0.060 0.000 0.914 66 S CB -0.492 62.565 63.200 -0.238 0.000 0.776 66 S HN 0.074 nan 8.310 nan 0.000 0.526 67 K N 1.645 122.085 120.400 0.068 0.000 2.326 67 K HA 0.385 4.705 4.320 -0.000 0.000 0.275 67 K C -0.073 176.556 176.600 0.047 0.000 1.018 67 K CA -0.019 56.322 56.287 0.090 0.000 0.962 67 K CB 0.532 33.082 32.500 0.084 0.000 0.953 67 K HN 0.241 nan 8.250 nan 0.000 0.475 68 R N 2.694 123.231 120.500 0.063 0.000 2.536 68 R HA 0.202 4.542 4.340 -0.000 0.000 0.269 68 R C -2.014 174.289 176.300 0.004 0.000 1.113 68 R CA -0.776 55.313 56.100 -0.018 0.000 0.948 68 R CB 0.832 31.095 30.300 -0.061 0.000 1.237 68 R HN 0.393 nan 8.270 nan 0.000 0.441 69 L N 5.248 126.416 121.223 -0.092 0.000 2.264 69 L HA 0.429 4.769 4.340 -0.000 0.000 0.287 69 L C -1.423 175.389 176.870 -0.098 0.000 1.039 69 L CA -0.214 54.606 54.840 -0.033 0.000 0.829 69 L CB 0.349 42.381 42.059 -0.045 0.000 1.211 69 L HN 0.518 nan 8.230 nan 0.000 0.427 70 Y N 2.098 122.376 120.300 -0.036 0.000 2.326 70 Y HA 0.408 4.958 4.550 -0.000 0.000 0.324 70 Y C 0.328 176.198 175.900 -0.051 0.000 1.291 70 Y CA -0.359 57.715 58.100 -0.043 0.000 1.348 70 Y CB 0.686 39.119 38.460 -0.045 0.000 1.294 70 Y HN 0.512 nan 8.280 nan 0.000 0.525 71 D N -0.010 120.450 120.400 0.100 0.000 2.185 71 D HA 0.328 4.968 4.640 -0.000 0.000 0.247 71 D C -0.972 175.334 176.300 0.010 0.000 1.027 71 D CA -0.499 53.518 54.000 0.028 0.000 0.861 71 D CB 1.811 42.609 40.800 -0.004 0.000 1.202 71 D HN 0.112 nan 8.370 nan 0.000 0.453 72 V N 2.847 122.752 119.914 -0.015 0.000 2.439 72 V HA -0.022 4.098 4.120 -0.000 0.000 0.271 72 V C 1.234 177.294 176.094 -0.056 0.000 1.040 72 V CA -0.123 62.151 62.300 -0.043 0.000 1.002 72 V CB 1.031 32.834 31.823 -0.034 0.000 1.000 72 V HN 0.433 nan 8.190 nan 0.000 0.477 73 L N 5.028 126.194 121.223 -0.096 0.000 2.307 73 L HA 0.331 4.671 4.340 -0.000 0.000 0.211 73 L C 0.989 177.808 176.870 -0.085 0.000 1.099 73 L CA 1.237 56.020 54.840 -0.096 0.000 0.816 73 L CB -0.145 41.831 42.059 -0.138 0.000 0.952 73 L HN 0.701 nan 8.230 nan 0.000 0.455 74 R N -0.468 119.974 120.500 -0.097 0.000 2.633 74 R HA 0.544 4.884 4.340 -0.000 0.000 0.255 74 R C -1.902 174.395 176.300 -0.004 0.000 1.106 74 R CA 0.046 56.121 56.100 -0.041 0.000 0.959 74 R CB 1.137 31.419 30.300 -0.029 0.000 1.259 74 R HN -0.022 nan 8.270 nan 0.000 0.453 75 A N 3.647 126.491 122.820 0.039 0.000 2.273 75 A HA 0.549 4.869 4.320 -0.000 0.000 0.315 75 A C -0.891 176.766 177.584 0.122 0.000 1.256 75 A CA -0.530 51.553 52.037 0.075 0.000 0.851 75 A CB 1.442 20.470 19.000 0.048 0.000 1.172 75 A HN 0.302 nan 8.150 nan 0.000 0.508 76 V N 5.486 125.513 119.914 0.189 0.000 2.266 76 V HA 0.295 4.415 4.120 -0.000 0.000 0.271 76 V C -2.521 173.776 176.094 0.339 0.000 1.032 76 V CA -1.488 60.953 62.300 0.236 0.000 0.806 76 V CB 0.987 32.944 31.823 0.223 0.000 1.052 76 V HN 0.737 nan 8.190 nan 0.000 0.449 77 P HA 0.162 nan 4.420 nan 0.000 0.280 77 P C -0.048 177.359 177.300 0.177 0.000 1.244 77 P CA -0.240 62.973 63.100 0.189 0.000 0.784 77 P CB 0.360 32.116 31.700 0.094 0.000 0.913 78 H N 5.710 124.669 119.070 -0.185 0.000 3.140 78 H HA -0.047 4.509 4.556 -0.000 0.000 0.316 78 H C -1.377 173.808 175.328 -0.239 0.000 0.986 78 H CA -0.528 55.163 56.048 -0.595 0.000 1.397 78 H CB 0.382 29.502 29.762 -1.070 0.000 1.377 78 H HN 0.272 nan 8.280 nan 0.000 0.585 79 P HA -0.121 nan 4.420 nan 0.000 0.217 79 P C 0.132 177.373 177.300 -0.099 0.000 1.148 79 P CA 1.359 64.329 63.100 -0.217 0.000 0.828 79 P CB 0.280 31.824 31.700 -0.260 0.000 0.783 80 D N -1.132 119.266 120.400 -0.004 0.000 2.706 80 D HA 0.068 4.708 4.640 -0.000 0.000 0.236 80 D C -0.117 176.259 176.300 0.127 0.000 1.231 80 D CA 0.206 54.222 54.000 0.027 0.000 0.828 80 D CB -0.465 40.217 40.800 -0.195 0.000 1.015 80 D HN 0.150 nan 8.370 nan 0.000 0.484 81 S N -0.277 115.490 115.700 0.113 0.000 2.448 81 S HA 0.458 4.928 4.470 -0.000 0.000 0.320 81 S C 0.001 174.637 174.600 0.061 0.000 1.071 81 S CA -0.882 57.370 58.200 0.087 0.000 1.113 81 S CB 1.924 65.149 63.200 0.041 0.000 0.972 81 S HN -0.005 nan 8.310 nan 0.000 0.465 82 Q N 2.508 122.345 119.800 0.062 0.000 2.266 82 Q HA 0.363 4.703 4.340 -0.000 0.000 0.261 82 Q C -1.982 174.037 176.000 0.032 0.000 0.985 82 Q CA -2.521 53.308 55.803 0.043 0.000 0.873 82 Q CB 1.600 30.363 28.738 0.041 0.000 1.306 82 Q HN 0.388 nan 8.270 nan 0.000 0.447 83 P HA -0.104 nan 4.420 nan 0.000 0.226 83 P C -0.104 177.198 177.300 0.003 0.000 1.153 83 P CA 1.007 64.120 63.100 0.022 0.000 0.777 83 P CB 0.396 32.111 31.700 0.024 0.000 0.794 84 D N -1.116 119.287 120.400 0.005 0.000 2.194 84 D HA -0.026 4.614 4.640 -0.000 0.000 0.204 84 D C 1.198 177.491 176.300 -0.012 0.000 0.964 84 D CA 1.219 55.218 54.000 -0.002 0.000 0.846 84 D CB -0.339 40.465 40.800 0.005 0.000 0.962 84 D HN 0.278 nan 8.370 nan 0.000 0.490 85 T N -2.216 112.331 114.554 -0.011 0.000 2.858 85 T HA 0.510 4.860 4.350 -0.000 0.000 0.285 85 T C 1.214 175.885 174.700 -0.048 0.000 1.052 85 T CA -0.892 61.191 62.100 -0.027 0.000 1.009 85 T CB 1.371 70.229 68.868 -0.016 0.000 1.241 85 T HN 0.034 nan 8.240 nan 0.000 0.542 86 I N -2.387 118.138 120.570 -0.075 0.000 3.941 86 I HA 0.339 4.509 4.170 -0.000 0.000 0.321 86 I C -0.639 175.399 176.117 -0.132 0.000 1.284 86 I CA -0.474 60.767 61.300 -0.100 0.000 1.226 86 I CB -0.198 37.731 38.000 -0.117 0.000 1.045 86 I HN 0.293 nan 8.210 nan 0.000 0.420 87 D N 3.466 123.770 120.400 -0.160 0.000 2.488 87 D HA -0.030 4.610 4.640 -0.000 0.000 0.238 87 D C 0.455 176.556 176.300 -0.332 0.000 1.138 87 D CA 0.800 54.586 54.000 -0.358 0.000 0.873 87 D CB -0.042 40.526 40.800 -0.387 0.000 1.183 87 D HN 0.330 nan 8.370 nan 0.000 0.458 88 H N 0.027 119.017 119.070 -0.133 0.000 2.748 88 H HA -0.189 4.367 4.556 -0.000 0.000 0.322 88 H C -0.399 174.677 175.328 -0.421 0.000 1.208 88 H CA 0.416 56.223 56.048 -0.401 0.000 1.151 88 H CB -1.466 28.067 29.762 -0.383 0.000 1.505 88 H HN 0.388 nan 8.280 nan 0.000 0.429 89 D N 1.233 121.462 120.400 -0.285 0.000 2.943 89 D HA 0.347 4.987 4.640 -0.000 0.000 0.249 89 D C 0.210 176.381 176.300 -0.214 0.000 1.231 89 D CA -0.121 53.781 54.000 -0.164 0.000 0.979 89 D CB -0.314 40.455 40.800 -0.052 0.000 1.053 89 D HN 0.400 nan 8.370 nan 0.000 0.504 90 L N 1.148 122.173 121.223 -0.330 0.000 2.333 90 L HA 0.594 4.934 4.340 -0.000 0.000 0.269 90 L C -0.778 176.037 176.870 -0.091 0.000 1.010 90 L CA -1.252 53.428 54.840 -0.265 0.000 0.818 90 L CB 2.152 43.943 42.059 -0.448 0.000 1.306 90 L HN 0.037 nan 8.230 nan 0.000 0.430 91 L N 2.945 124.209 121.223 0.068 0.000 2.505 91 L HA 0.542 4.882 4.340 -0.000 0.000 0.266 91 L C -1.647 175.364 176.870 0.234 0.000 0.954 91 L CA -0.047 54.898 54.840 0.175 0.000 0.852 91 L CB 1.869 43.966 42.059 0.065 0.000 1.282 91 L HN 0.394 nan 8.230 nan 0.000 0.403 92 L N 5.992 127.408 121.223 0.321 0.000 2.305 92 L HA 0.552 4.892 4.340 -0.000 0.000 0.284 92 L C -0.940 176.111 176.870 0.301 0.000 1.013 92 L CA -0.522 54.474 54.840 0.261 0.000 0.819 92 L CB 1.564 43.679 42.059 0.094 0.000 1.227 92 L HN 0.532 nan 8.230 nan 0.000 0.417 93 L N 4.142 125.509 121.223 0.241 0.000 2.305 93 L HA 0.428 4.768 4.340 -0.000 0.000 0.284 93 L C -0.108 176.715 176.870 -0.078 0.000 1.013 93 L CA -0.351 54.544 54.840 0.092 0.000 0.819 93 L CB 1.694 43.770 42.059 0.029 0.000 1.227 93 L HN 0.613 nan 8.230 nan 0.000 0.417 94 Q N 3.951 123.527 119.800 -0.374 0.000 2.274 94 Q HA 0.456 4.796 4.340 -0.000 0.000 0.256 94 Q C -0.818 174.900 176.000 -0.470 0.000 0.927 94 Q CA -0.588 54.678 55.803 -0.895 0.000 0.939 94 Q CB 1.207 29.194 28.738 -1.251 0.000 1.201 94 Q HN 0.587 nan 8.270 nan 0.000 0.426 95 L N 2.050 123.016 121.223 -0.428 0.000 2.472 95 L HA 0.084 4.424 4.340 -0.000 0.000 0.260 95 L C 1.700 178.470 176.870 -0.167 0.000 1.209 95 L CA -0.063 54.642 54.840 -0.224 0.000 0.817 95 L CB 0.690 42.604 42.059 -0.241 0.000 1.106 95 L HN 0.855 nan 8.230 nan 0.000 0.479 96 S N -0.590 115.089 115.700 -0.034 0.000 2.447 96 S HA -0.077 4.393 4.470 -0.000 0.000 0.233 96 S C 0.292 174.884 174.600 -0.014 0.000 1.006 96 S CA 0.715 58.901 58.200 -0.023 0.000 0.957 96 S CB -0.435 62.773 63.200 0.013 0.000 0.773 96 S HN 0.799 nan 8.310 nan 0.000 0.507 97 E N -0.739 119.475 120.200 0.022 0.000 2.439 97 E HA 0.418 4.767 4.350 -0.000 0.000 0.279 97 E C -1.719 174.884 176.600 0.005 0.000 1.077 97 E CA -1.369 55.045 56.400 0.023 0.000 0.849 97 E CB 0.473 30.216 29.700 0.071 0.000 1.408 97 E HN -0.062 nan 8.360 nan 0.000 0.457 98 K N 0.534 120.937 120.400 0.005 0.000 2.451 98 K HA 0.305 4.625 4.320 -0.000 0.000 0.280 98 K C -0.167 176.442 176.600 0.014 0.000 1.020 98 K CA 0.296 56.575 56.287 -0.014 0.000 1.008 98 K CB 0.652 33.160 32.500 0.015 0.000 0.917 98 K HN 0.525 nan 8.250 nan 0.000 0.478 99 A N 3.028 125.777 122.820 -0.118 0.000 2.488 99 A HA 0.052 4.372 4.320 -0.000 0.000 0.249 99 A C 0.063 177.685 177.584 0.062 0.000 1.083 99 A CA -0.185 51.758 52.037 -0.158 0.000 0.768 99 A CB 0.012 18.806 19.000 -0.343 0.000 1.017 99 A HN 0.669 nan 8.150 nan 0.000 0.496 100 T N 4.806 119.482 114.554 0.204 0.000 2.759 100 T HA 0.188 4.538 4.350 -0.000 0.000 0.273 100 T C 0.419 175.174 174.700 0.092 0.000 0.938 100 T CA 0.430 62.610 62.100 0.134 0.000 1.197 100 T CB -0.886 68.063 68.868 0.135 0.000 0.887 100 T HN 0.403 nan 8.240 nan 0.000 0.540 101 L N 3.231 124.492 121.223 0.062 0.000 2.453 101 L HA 0.522 4.862 4.340 -0.000 0.000 0.272 101 L C 1.148 178.044 176.870 0.045 0.000 1.182 101 L CA -0.026 54.846 54.840 0.052 0.000 0.858 101 L CB 0.277 42.364 42.059 0.046 0.000 1.120 101 L HN 0.766 nan 8.230 nan 0.000 0.474 102 G N 2.389 111.214 108.800 0.041 0.000 2.634 102 G HA2 0.375 4.335 3.960 -0.000 0.000 0.309 102 G HA3 0.375 4.335 3.960 -0.000 0.000 0.309 102 G C -2.570 172.344 174.900 0.022 0.000 1.299 102 G CA -0.397 44.718 45.100 0.025 0.000 0.798 102 G HN 0.334 nan 8.290 nan 0.000 0.490 103 P HA 0.132 nan 4.420 nan 0.000 0.225 103 P C 1.088 178.395 177.300 0.011 0.000 1.148 103 P CA 1.710 64.812 63.100 0.003 0.000 0.779 103 P CB 0.398 32.086 31.700 -0.020 0.000 0.780 104 A N -1.825 120.993 122.820 -0.003 0.000 2.469 104 A HA 0.325 4.645 4.320 -0.000 0.000 0.245 104 A C 0.317 177.956 177.584 0.092 0.000 1.221 104 A CA 0.156 52.214 52.037 0.035 0.000 0.946 104 A CB 0.569 19.488 19.000 -0.135 0.000 1.049 104 A HN 0.004 nan 8.150 nan 0.000 0.529 105 V N 0.435 120.392 119.914 0.073 0.000 2.577 105 V HA 0.726 4.846 4.120 -0.000 0.000 0.303 105 V C -0.344 175.800 176.094 0.083 0.000 1.042 105 V CA -0.629 61.721 62.300 0.085 0.000 0.872 105 V CB 1.617 33.489 31.823 0.081 0.000 0.998 105 V HN 0.541 nan 8.190 nan 0.000 0.423 106 R N 4.892 125.455 120.500 0.105 0.000 2.736 106 R HA 0.418 4.758 4.340 -0.000 0.000 0.250 106 R C -3.311 173.081 176.300 0.153 0.000 1.098 106 R CA -1.141 55.027 56.100 0.114 0.000 0.978 106 R CB 2.780 33.149 30.300 0.115 0.000 1.263 106 R HN 0.476 nan 8.270 nan 0.000 0.460 107 P HA 0.143 nan 4.420 nan 0.000 0.272 107 P C -1.226 176.161 177.300 0.145 0.000 1.230 107 P CA -0.505 62.683 63.100 0.146 0.000 0.788 107 P CB 0.563 32.338 31.700 0.125 0.000 0.949 108 L N 3.543 124.849 121.223 0.137 0.000 2.346 108 L HA 0.613 4.953 4.340 -0.000 0.000 0.276 108 L C -2.622 174.304 176.870 0.093 0.000 1.006 108 L CA -2.601 52.258 54.840 0.032 0.000 0.817 108 L CB 1.444 43.404 42.059 -0.166 0.000 1.272 108 L HN 0.207 nan 8.230 nan 0.000 0.421 109 P HA 0.144 nan 4.420 nan 0.000 0.271 109 P C -1.491 175.846 177.300 0.062 0.000 1.220 109 P CA 0.030 63.128 63.100 -0.004 0.000 0.768 109 P CB 0.100 31.758 31.700 -0.069 0.000 0.848 110 W N 2.448 123.725 121.300 -0.038 0.000 2.666 110 W HA 0.561 5.221 4.660 -0.000 0.000 0.334 110 W C -0.561 175.950 176.519 -0.013 0.000 1.051 110 W CA -1.259 56.071 57.345 -0.026 0.000 1.224 110 W CB 0.228 29.686 29.460 -0.003 0.000 1.405 110 W HN 0.265 nan 8.180 nan 0.000 0.513 111 Q N 2.582 122.463 119.800 0.135 0.000 2.330 111 Q HA 0.074 4.414 4.340 -0.000 0.000 0.279 111 Q C 0.767 176.779 176.000 0.019 0.000 1.024 111 Q CA 1.051 56.864 55.803 0.017 0.000 0.900 111 Q CB 1.002 29.775 28.738 0.059 0.000 1.221 111 Q HN 0.562 nan 8.270 nan 0.000 0.396 112 R N 2.088 122.517 120.500 -0.119 0.000 2.225 112 R HA 0.227 4.567 4.340 -0.000 0.000 0.194 112 R C -0.119 176.175 176.300 -0.011 0.000 0.949 112 R CA 0.127 56.171 56.100 -0.093 0.000 1.088 112 R CB 0.498 30.653 30.300 -0.242 0.000 1.106 112 R HN 0.380 nan 8.270 nan 0.000 0.566 113 V N 3.772 123.667 119.914 -0.031 0.000 2.434 113 V HA -0.070 4.050 4.120 -0.000 0.000 0.281 113 V C 0.045 176.146 176.094 0.013 0.000 1.005 113 V CA 0.296 62.588 62.300 -0.013 0.000 1.089 113 V CB 0.419 32.228 31.823 -0.024 0.000 0.978 113 V HN 0.126 nan 8.190 nan 0.000 0.474 114 D N 6.461 126.872 120.400 0.018 0.000 2.545 114 D HA 0.127 4.767 4.640 -0.000 0.000 0.227 114 D C 0.254 176.562 176.300 0.012 0.000 1.150 114 D CA 0.058 54.073 54.000 0.025 0.000 1.046 114 D CB -0.137 40.675 40.800 0.019 0.000 1.098 114 D HN 0.461 nan 8.370 nan 0.000 0.502 115 R N 2.270 122.777 120.500 0.012 0.000 2.574 115 R HA 0.226 4.566 4.340 -0.000 0.000 0.288 115 R C -0.670 175.635 176.300 0.008 0.000 1.004 115 R CA -0.887 55.217 56.100 0.005 0.000 0.895 115 R CB 1.470 31.770 30.300 -0.001 0.000 1.191 115 R HN 0.193 nan 8.270 nan 0.000 0.444 116 D N 1.551 121.955 120.400 0.006 0.000 2.548 116 D HA -0.025 4.615 4.640 -0.000 0.000 0.231 116 D C 0.244 176.545 176.300 0.001 0.000 1.142 116 D CA 0.408 54.412 54.000 0.006 0.000 0.866 116 D CB 0.793 41.594 40.800 0.002 0.000 1.190 116 D HN 0.057 nan 8.370 nan 0.000 0.469 117 V N 1.765 121.679 119.914 0.000 0.000 2.637 117 V HA 0.214 4.334 4.120 -0.000 0.000 0.296 117 V C 0.831 176.919 176.094 -0.010 0.000 1.046 117 V CA -0.751 61.544 62.300 -0.007 0.000 1.066 117 V CB 0.862 32.676 31.823 -0.015 0.000 0.968 117 V HN 0.677 nan 8.190 nan 0.000 0.483 118 A N 7.901 130.715 122.820 -0.011 0.000 2.545 118 A HA 0.316 4.636 4.320 -0.000 0.000 0.253 118 A C -2.104 175.473 177.584 -0.011 0.000 1.074 118 A CA -0.736 51.295 52.037 -0.010 0.000 0.760 118 A CB -0.632 18.362 19.000 -0.010 0.000 1.005 118 A HN 0.713 nan 8.150 nan 0.000 0.506 119 P HA 0.260 nan 4.420 nan 0.000 0.264 119 P C 1.085 178.380 177.300 -0.009 0.000 1.193 119 P CA 1.720 64.814 63.100 -0.010 0.000 0.763 119 P CB 0.697 32.391 31.700 -0.010 0.000 0.810 120 G N 1.493 110.287 108.800 -0.009 0.000 2.195 120 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.224 120 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.224 120 G C 0.309 175.204 174.900 -0.009 0.000 0.990 120 G CA -0.173 44.923 45.100 -0.006 0.000 0.639 120 G HN 0.576 nan 8.290 nan 0.000 0.514 121 T N 2.118 116.664 114.554 -0.014 0.000 2.916 121 T HA 0.468 4.818 4.350 -0.000 0.000 0.303 121 T C 0.838 175.525 174.700 -0.021 0.000 1.025 121 T CA 0.098 62.188 62.100 -0.017 0.000 1.142 121 T CB 0.946 69.801 68.868 -0.022 0.000 0.947 121 T HN 0.322 nan 8.240 nan 0.000 0.544 122 L N 3.429 124.643 121.223 -0.016 0.000 2.313 122 L HA 0.324 4.664 4.340 -0.000 0.000 0.282 122 L C -0.060 176.796 176.870 -0.023 0.000 1.092 122 L CA -0.619 54.213 54.840 -0.014 0.000 0.831 122 L CB 0.283 42.341 42.059 -0.002 0.000 1.159 122 L HN 0.680 nan 8.230 nan 0.000 0.442 123 c N 2.089 120.666 118.600 -0.038 0.000 2.456 123 c HA 0.337 4.907 4.570 -0.000 0.000 0.325 123 c C 0.111 174.182 174.090 -0.032 0.000 1.217 123 c CA -0.945 55.352 56.329 -0.055 0.000 1.687 123 c CB 1.750 44.190 42.510 -0.117 0.000 2.270 123 c HN 0.680 nan 8.230 nan 0.000 0.499 124 D N 1.363 121.759 120.400 -0.007 0.000 2.198 124 D HA 0.459 5.099 4.640 -0.000 0.000 0.245 124 D C -1.205 175.120 176.300 0.041 0.000 1.079 124 D CA 0.155 54.178 54.000 0.039 0.000 0.854 124 D CB 1.819 42.652 40.800 0.056 0.000 1.148 124 D HN 0.428 nan 8.370 nan 0.000 0.456 125 V N 2.578 122.529 119.914 0.062 0.000 2.638 125 V HA 0.792 4.912 4.120 -0.000 0.000 0.306 125 V C -1.183 174.957 176.094 0.076 0.000 1.052 125 V CA -0.244 62.101 62.300 0.074 0.000 0.885 125 V CB 1.223 33.096 31.823 0.082 0.000 0.999 125 V HN 0.739 nan 8.190 nan 0.000 0.424 126 A N 4.297 127.147 122.820 0.051 0.000 2.485 126 A HA 1.111 5.431 4.320 -0.000 0.000 0.292 126 A C 0.059 177.587 177.584 -0.094 0.000 1.147 126 A CA -0.210 51.800 52.037 -0.046 0.000 0.750 126 A CB 1.915 20.848 19.000 -0.111 0.000 1.331 126 A HN 2.318 nan 8.150 nan 0.000 0.419 127 G N -1.924 106.716 108.800 -0.267 0.000 2.313 127 G HA2 0.379 4.339 3.960 -0.000 0.000 0.296 127 G HA3 0.379 4.339 3.960 -0.000 0.000 0.296 127 G C -1.029 173.636 174.900 -0.392 0.000 1.356 127 G CA -0.532 44.443 45.100 -0.208 0.000 0.833 127 G HN 0.743 nan 8.290 nan 0.000 0.552 128 W N 1.182 122.414 121.300 -0.113 0.000 3.067 128 W HA 0.396 5.056 4.660 -0.000 0.000 0.417 128 W C 1.065 177.404 176.519 -0.299 0.000 1.029 128 W CA -0.147 57.005 57.345 -0.321 0.000 1.992 128 W CB 1.006 30.067 29.460 -0.665 0.000 1.122 128 W HN 0.814 nan 8.180 nan 0.000 0.681 129 G N 1.391 110.202 108.800 0.019 0.000 2.606 129 G HA2 0.317 4.277 3.960 -0.000 0.000 0.252 129 G HA3 0.317 4.277 3.960 -0.000 0.000 0.252 129 G C 0.319 175.215 174.900 -0.006 0.000 1.206 129 G CA -0.732 44.388 45.100 0.034 0.000 0.861 129 G HN 0.153 nan 8.290 nan 0.000 0.561 130 I N -1.042 119.529 120.570 0.002 0.000 3.003 130 I HA 0.115 4.285 4.170 -0.000 0.000 0.294 130 I C 1.093 177.181 176.117 -0.048 0.000 1.237 130 I CA -0.255 61.034 61.300 -0.018 0.000 1.417 130 I CB 0.536 38.530 38.000 -0.010 0.000 1.340 130 I HN 0.289 nan 8.210 nan 0.000 0.594 131 V N 0.004 119.881 119.914 -0.062 0.000 3.605 131 V HA 0.310 4.430 4.120 -0.000 0.000 0.284 131 V C 0.054 176.075 176.094 -0.121 0.000 1.386 131 V CA 0.216 62.465 62.300 -0.086 0.000 1.053 131 V CB -1.069 30.712 31.823 -0.071 0.000 0.857 131 V HN 0.992 nan 8.190 nan 0.000 0.436 132 N N -1.546 117.080 118.700 -0.123 0.000 2.525 132 N HA 0.307 5.047 4.740 -0.000 0.000 0.270 132 N C 0.375 175.790 175.510 -0.159 0.000 1.321 132 N CA -0.674 52.274 53.050 -0.170 0.000 0.797 132 N CB 0.551 38.995 38.487 -0.071 0.000 1.529 132 N HN 0.008 nan 8.380 nan 0.000 0.491 133 H N 0.195 119.266 119.070 0.001 0.000 2.489 133 H HA 0.033 4.589 4.556 -0.000 0.000 0.293 133 H C 1.570 176.899 175.328 0.003 0.000 1.066 133 H CA 1.637 57.686 56.048 0.002 0.000 1.305 133 H CB -0.125 29.637 29.762 -0.000 0.000 1.386 133 H HN 0.756 nan 8.280 nan 0.000 0.551 134 A N 0.452 123.330 122.820 0.097 0.000 1.908 134 A HA 0.010 4.330 4.320 -0.000 0.000 0.218 134 A C 2.040 179.647 177.584 0.039 0.000 1.181 134 A CA 1.876 53.947 52.037 0.057 0.000 0.627 134 A CB -0.523 18.499 19.000 0.036 0.000 0.818 134 A HN 0.546 nan 8.150 nan 0.000 0.445 135 G N -1.698 107.115 108.800 0.022 0.000 2.186 135 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.130 135 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.130 135 G C 0.014 174.919 174.900 0.008 0.000 1.031 135 G CA 0.156 45.266 45.100 0.017 0.000 0.697 135 G HN 0.721 nan 8.290 nan 0.000 0.494 136 R N 0.770 121.269 120.500 -0.003 0.000 2.370 136 R HA 0.412 4.752 4.340 -0.000 0.000 0.309 136 R C 0.275 176.571 176.300 -0.006 0.000 1.059 136 R CA -0.420 55.678 56.100 -0.004 0.000 0.981 136 R CB 0.341 30.635 30.300 -0.009 0.000 0.972 136 R HN 0.052 nan 8.270 nan 0.000 0.437 137 R N 5.761 126.261 120.500 -0.001 0.000 2.210 137 R HA 0.232 4.572 4.340 -0.000 0.000 0.338 137 R C -2.172 174.129 176.300 0.002 0.000 1.062 137 R CA -1.988 54.110 56.100 -0.002 0.000 0.902 137 R CB 0.779 31.078 30.300 -0.002 0.000 1.050 137 R HN 0.600 nan 8.270 nan 0.000 0.461 138 P HA 0.065 nan 4.420 nan 0.000 0.271 138 P C 0.290 177.641 177.300 0.085 0.000 1.218 138 P CA -0.205 62.911 63.100 0.027 0.000 0.780 138 P CB 0.807 32.506 31.700 -0.001 0.000 0.901 139 D N 0.181 120.624 120.400 0.072 0.000 2.262 139 D HA -0.039 4.601 4.640 -0.000 0.000 0.212 139 D C 0.189 176.581 176.300 0.154 0.000 0.964 139 D CA 0.690 54.738 54.000 0.081 0.000 0.875 139 D CB 0.205 41.032 40.800 0.044 0.000 0.996 139 D HN 0.368 nan 8.370 nan 0.000 0.497 140 S N -0.003 115.745 115.700 0.079 0.000 2.651 140 S HA 0.439 4.909 4.470 -0.000 0.000 0.291 140 S C -0.203 174.217 174.600 -0.301 0.000 1.141 140 S CA -1.042 57.096 58.200 -0.103 0.000 1.027 140 S CB 1.740 64.885 63.200 -0.092 0.000 1.043 140 S HN 0.137 nan 8.310 nan 0.000 0.530 141 L N 2.303 123.095 121.223 -0.718 0.000 2.455 141 L HA 0.285 4.625 4.340 -0.000 0.000 0.272 141 L C -0.135 176.425 176.870 -0.518 0.000 1.174 141 L CA 0.872 55.112 54.840 -1.000 0.000 0.869 141 L CB 0.049 41.535 42.059 -0.954 0.000 1.130 141 L HN 0.663 nan 8.230 nan 0.000 0.474 142 Q N 4.914 124.431 119.800 -0.473 0.000 2.297 142 Q HA 0.498 4.838 4.340 -0.000 0.000 0.268 142 Q C -0.788 175.138 176.000 -0.123 0.000 1.045 142 Q CA -0.488 55.178 55.803 -0.228 0.000 0.861 142 Q CB 2.136 30.749 28.738 -0.208 0.000 1.344 142 Q HN 0.877 nan 8.270 nan 0.000 0.452 143 H N -2.281 116.707 119.070 -0.138 0.000 2.960 143 H HA 0.793 5.349 4.556 -0.000 0.000 0.323 143 H C -1.526 173.772 175.328 -0.051 0.000 1.326 143 H CA -0.965 55.028 56.048 -0.092 0.000 1.124 143 H CB 1.562 31.277 29.762 -0.077 0.000 1.853 143 H HN 0.412 nan 8.280 nan 0.000 0.536 144 V N 1.528 121.453 119.914 0.019 0.000 2.971 144 V HA 0.264 4.384 4.120 -0.000 0.000 0.281 144 V C -1.587 174.547 176.094 0.066 0.000 1.470 144 V CA -0.734 61.548 62.300 -0.030 0.000 0.966 144 V CB 1.841 33.625 31.823 -0.064 0.000 1.156 144 V HN 0.763 nan 8.190 nan 0.000 0.441 145 L N 6.491 127.752 121.223 0.063 0.000 2.305 145 L HA 0.577 4.917 4.340 -0.000 0.000 0.281 145 L C -0.615 176.268 176.870 0.020 0.000 1.085 145 L CA -0.291 54.577 54.840 0.047 0.000 0.813 145 L CB 1.179 43.267 42.059 0.049 0.000 1.157 145 L HN 0.513 nan 8.230 nan 0.000 0.436 146 L N 4.880 126.106 121.223 0.005 0.000 2.385 146 L HA 0.507 4.847 4.340 -0.000 0.000 0.273 146 L C -2.418 174.446 176.870 -0.009 0.000 0.990 146 L CA -2.135 52.708 54.840 0.004 0.000 0.821 146 L CB 2.259 44.326 42.059 0.012 0.000 1.279 146 L HN 0.314 nan 8.230 nan 0.000 0.412 147 P HA 0.068 nan 4.420 nan 0.000 0.271 147 P C -0.651 176.645 177.300 -0.006 0.000 1.216 147 P CA -0.240 62.859 63.100 -0.001 0.000 0.776 147 P CB 0.822 32.528 31.700 0.009 0.000 0.881 148 V N 4.775 124.680 119.914 -0.016 0.000 2.368 148 V HA 0.097 4.217 4.120 -0.000 0.000 0.266 148 V C 0.435 176.526 176.094 -0.005 0.000 1.045 148 V CA -0.427 61.862 62.300 -0.018 0.000 0.899 148 V CB 0.593 32.396 31.823 -0.032 0.000 1.006 148 V HN 0.393 nan 8.190 nan 0.000 0.470 149 L N 6.546 127.773 121.223 0.006 0.000 2.349 149 L HA 0.409 4.749 4.340 -0.000 0.000 0.275 149 L C 0.386 177.248 176.870 -0.012 0.000 1.115 149 L CA -0.155 54.682 54.840 -0.005 0.000 0.820 149 L CB 0.964 43.020 42.059 -0.005 0.000 1.135 149 L HN 0.790 nan 8.230 nan 0.000 0.445 150 D N 4.045 124.432 120.400 -0.022 0.000 2.414 150 D HA -0.025 4.615 4.640 -0.000 0.000 0.242 150 D C 0.806 177.089 176.300 -0.028 0.000 1.129 150 D CA -0.193 53.794 54.000 -0.020 0.000 0.885 150 D CB 0.587 41.375 40.800 -0.019 0.000 1.198 150 D HN 0.673 nan 8.370 nan 0.000 0.437 151 R N 1.721 122.211 120.500 -0.018 0.000 2.200 151 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 151 R C 1.895 178.182 176.300 -0.022 0.000 1.127 151 R CA 1.327 57.416 56.100 -0.018 0.000 0.989 151 R CB -0.326 29.967 30.300 -0.011 0.000 0.869 151 R HN 0.628 nan 8.270 nan 0.000 0.459 152 A N -0.088 122.719 122.820 -0.022 0.000 1.865 152 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 152 A C 2.151 179.714 177.584 -0.035 0.000 1.191 152 A CA 2.164 54.188 52.037 -0.020 0.000 0.623 152 A CB -0.956 18.034 19.000 -0.016 0.000 0.826 152 A HN 0.424 nan 8.150 nan 0.000 0.444 153 T N -1.354 113.159 114.554 -0.068 0.000 2.812 153 T HA -0.154 4.196 4.350 -0.000 0.000 0.264 153 T C 1.925 176.482 174.700 -0.237 0.000 1.042 153 T CA 1.256 63.274 62.100 -0.137 0.000 1.140 153 T CB -0.764 68.005 68.868 -0.165 0.000 0.870 153 T HN 0.607 nan 8.240 nan 0.000 0.445 154 c N 2.361 120.860 118.600 -0.168 0.000 2.409 154 c HA -0.041 4.529 4.570 -0.000 0.000 0.284 154 c C 2.224 176.341 174.090 0.045 0.000 1.354 154 c CA 0.695 56.971 56.329 -0.088 0.000 1.787 154 c CB -1.478 41.026 42.510 -0.010 0.000 1.900 154 c HN 0.412 nan 8.230 nan 0.000 0.520 155 N N 0.439 119.151 118.700 0.020 0.000 2.336 155 N HA 0.106 4.846 4.740 -0.000 0.000 0.189 155 N C 0.513 176.068 175.510 0.075 0.000 1.113 155 N CA 0.171 53.257 53.050 0.060 0.000 0.858 155 N CB -0.239 38.266 38.487 0.029 0.000 0.970 155 N HN 0.627 nan 8.380 nan 0.000 0.471 156 R N 0.979 121.527 120.500 0.080 0.000 2.758 156 R HA 0.003 4.343 4.340 -0.000 0.000 0.263 156 R C 1.574 177.954 176.300 0.133 0.000 1.010 156 R CA -0.137 56.034 56.100 0.119 0.000 1.114 156 R CB 0.847 31.265 30.300 0.195 0.000 0.985 156 R HN 0.030 nan 8.270 nan 0.000 0.439 157 R N 1.379 121.929 120.500 0.083 0.000 2.096 157 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 157 R C 1.688 178.003 176.300 0.025 0.000 1.127 157 R CA 2.445 58.573 56.100 0.048 0.000 0.968 157 R CB -0.692 29.623 30.300 0.025 0.000 0.861 157 R HN 0.869 nan 8.270 nan 0.000 0.440 158 T N -2.125 112.445 114.554 0.026 0.000 2.977 158 T HA -0.090 4.260 4.350 -0.000 0.000 0.271 158 T C 0.946 175.498 174.700 -0.247 0.000 1.105 158 T CA 1.246 63.287 62.100 -0.098 0.000 1.116 158 T CB -0.201 68.594 68.868 -0.122 0.000 0.878 158 T HN 0.390 nan 8.240 nan 0.000 0.509 159 H N -0.278 118.764 119.070 -0.047 0.000 4.843 159 H HA 0.435 4.991 4.556 -0.000 0.000 0.127 159 H C 1.861 177.086 175.328 -0.173 0.000 1.386 159 H CA 0.238 56.225 56.048 -0.102 0.000 1.034 159 H CB 0.030 29.790 29.762 -0.004 0.000 1.573 159 H HN 0.126 nan 8.280 nan 0.000 0.331 160 H N 0.586 119.754 119.070 0.164 0.000 2.539 160 H HA 0.043 4.599 4.556 -0.000 0.000 0.269 160 H C -0.080 175.275 175.328 0.044 0.000 0.980 160 H CA 0.793 56.883 56.048 0.070 0.000 1.152 160 H CB 0.302 30.093 29.762 0.049 0.000 1.407 160 H HN 0.517 nan 8.280 nan 0.000 0.564 161 D N 0.658 121.141 120.400 0.139 0.000 2.828 161 D HA -0.153 4.487 4.640 -0.000 0.000 0.241 161 D C 1.242 177.585 176.300 0.072 0.000 1.142 161 D CA 1.011 55.060 54.000 0.083 0.000 0.755 161 D CB -1.584 39.246 40.800 0.049 0.000 1.014 161 D HN 0.721 nan 8.370 nan 0.000 0.420 162 G N 0.241 109.084 108.800 0.071 0.000 2.180 162 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.263 162 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.263 162 G C 1.021 175.941 174.900 0.033 0.000 0.989 162 G CA 0.952 46.078 45.100 0.042 0.000 0.692 162 G HN 1.438 nan 8.290 nan 0.000 0.526 163 A N -0.423 122.428 122.820 0.050 0.000 2.302 163 A HA 0.578 4.898 4.320 -0.000 0.000 0.219 163 A C 0.822 178.395 177.584 -0.018 0.000 1.243 163 A CA 0.310 52.362 52.037 0.024 0.000 0.856 163 A CB 0.047 19.078 19.000 0.052 0.000 0.893 163 A HN 0.458 nan 8.150 nan 0.000 0.491 164 I N 2.362 122.919 120.570 -0.021 0.000 2.330 164 I HA 0.162 4.332 4.170 -0.000 0.000 0.286 164 I C 0.916 177.012 176.117 -0.036 0.000 1.025 164 I CA -0.123 61.145 61.300 -0.053 0.000 1.197 164 I CB 0.006 37.971 38.000 -0.058 0.000 1.358 164 I HN 0.262 nan 8.210 nan 0.000 0.467 165 T N 1.797 116.324 114.554 -0.046 0.000 2.766 165 T HA 0.175 4.525 4.350 -0.000 0.000 0.295 165 T C 1.044 175.727 174.700 -0.028 0.000 1.024 165 T CA -0.405 61.672 62.100 -0.039 0.000 1.018 165 T CB 1.095 69.927 68.868 -0.059 0.000 1.002 165 T HN 0.569 nan 8.240 nan 0.000 0.532 166 E N 0.000 120.186 120.200 -0.023 0.000 2.401 166 E HA -0.092 4.258 4.350 -0.000 0.000 0.199 166 E C 1.888 178.480 176.600 -0.013 0.000 1.023 166 E CA 0.592 56.981 56.400 -0.017 0.000 0.859 166 E CB -0.080 29.609 29.700 -0.018 0.000 0.780 166 E HN 0.564 nan 8.360 nan 0.000 0.523 167 R N 0.047 120.536 120.500 -0.018 0.000 2.334 167 R HA 0.235 4.575 4.340 -0.000 0.000 0.216 167 R C 0.258 176.594 176.300 0.060 0.000 0.905 167 R CA 0.077 56.187 56.100 0.016 0.000 1.064 167 R CB 0.434 30.728 30.300 -0.010 0.000 1.046 167 R HN 0.014 nan 8.270 nan 0.000 0.508 168 L N 1.470 122.703 121.223 0.016 0.000 2.341 168 L HA 0.595 4.935 4.340 -0.000 0.000 0.267 168 L C -0.306 176.578 176.870 0.024 0.000 1.009 168 L CA -1.209 53.640 54.840 0.015 0.000 0.819 168 L CB 2.013 44.049 42.059 -0.039 0.000 1.323 168 L HN -0.002 nan 8.230 nan 0.000 0.425 169 M N 0.245 119.881 119.600 0.060 0.000 2.572 169 M HA 0.707 5.187 4.480 -0.000 0.000 0.299 169 M C -1.515 174.856 176.300 0.117 0.000 1.205 169 M CA -0.474 54.866 55.300 0.066 0.000 0.876 169 M CB 2.188 34.824 32.600 0.060 0.000 1.728 169 M HN 0.439 nan 8.290 nan 0.000 0.458 170 c N 1.689 120.339 118.600 0.083 0.000 2.470 170 c HA 1.027 5.597 4.570 -0.000 0.000 0.341 170 c C 0.016 174.184 174.090 0.129 0.000 1.190 170 c CA -0.307 56.091 56.329 0.116 0.000 1.904 170 c CB 1.407 43.945 42.510 0.046 0.000 2.354 170 c HN 0.989 nan 8.230 nan 0.000 0.509 171 A N 1.063 124.002 122.820 0.199 0.000 2.455 171 A HA 0.619 4.939 4.320 -0.000 0.000 0.300 171 A C -0.740 176.932 177.584 0.146 0.000 1.040 171 A CA -0.466 51.653 52.037 0.137 0.000 0.697 171 A CB 0.535 19.594 19.000 0.098 0.000 1.265 171 A HN 0.873 nan 8.150 nan 0.000 0.407 172 E N 0.914 121.168 120.200 0.091 0.000 2.534 172 E HA 0.142 4.492 4.350 -0.000 0.000 0.264 172 E C 0.421 177.083 176.600 0.104 0.000 0.981 172 E CA 1.051 57.505 56.400 0.089 0.000 0.948 172 E CB 0.318 30.054 29.700 0.060 0.000 0.934 172 E HN 0.710 nan 8.360 nan 0.000 0.459 173 S N 1.382 117.144 115.700 0.104 0.000 2.902 173 S HA 0.046 4.515 4.470 -0.000 0.000 0.250 173 S C -0.042 174.602 174.600 0.073 0.000 1.046 173 S CA -0.762 57.494 58.200 0.095 0.000 1.069 173 S CB -0.022 63.242 63.200 0.108 0.000 0.967 173 S HN 0.384 nan 8.310 nan 0.000 0.530 174 N N 3.052 121.790 118.700 0.064 0.000 2.543 174 N HA 0.167 4.907 4.740 -0.000 0.000 0.289 174 N C 0.842 176.377 175.510 0.042 0.000 1.223 174 N CA 0.228 53.309 53.050 0.050 0.000 1.080 174 N CB -0.842 37.672 38.487 0.045 0.000 1.450 174 N HN 0.513 nan 8.380 nan 0.000 0.501 175 R N -0.089 120.440 120.500 0.048 0.000 3.862 175 R HA -0.234 4.106 4.340 -0.000 0.000 0.470 175 R C -0.461 175.855 176.300 0.027 0.000 0.879 175 R CA 1.154 57.281 56.100 0.045 0.000 1.508 175 R CB -1.046 29.276 30.300 0.037 0.000 2.170 175 R HN 0.526 nan 8.270 nan 0.000 0.496 176 R N 1.153 121.670 120.500 0.028 0.000 2.337 176 R HA 0.383 4.723 4.340 -0.000 0.000 0.319 176 R C -0.987 175.336 176.300 0.038 0.000 0.954 176 R CA -0.639 55.471 56.100 0.017 0.000 0.840 176 R CB 1.772 32.079 30.300 0.011 0.000 1.164 176 R HN 0.009 nan 8.270 nan 0.000 0.472 177 D N 0.685 121.105 120.400 0.032 0.000 2.623 177 D HA 0.090 4.730 4.640 -0.000 0.000 0.241 177 D C -1.035 175.294 176.300 0.048 0.000 1.241 177 D CA -0.478 53.559 54.000 0.061 0.000 0.788 177 D CB 1.845 42.684 40.800 0.064 0.000 1.413 177 D HN 0.344 nan 8.370 nan 0.000 0.429 178 S N 0.643 116.393 115.700 0.082 0.000 2.448 178 S HA 0.435 4.905 4.470 -0.000 0.000 0.279 178 S C 0.469 175.088 174.600 0.031 0.000 1.195 178 S CA -0.706 57.534 58.200 0.066 0.000 1.051 178 S CB 0.222 63.496 63.200 0.124 0.000 0.948 178 S HN 0.554 nan 8.310 nan 0.000 0.493 179 c N 3.319 121.931 118.600 0.019 0.000 2.536 179 c HA 0.546 5.116 4.570 -0.000 0.000 0.385 179 c C 0.718 174.830 174.090 0.036 0.000 2.253 179 c CA -0.870 55.469 56.329 0.016 0.000 1.823 179 c CB 0.655 43.160 42.510 -0.009 0.000 2.000 179 c HN 1.048 nan 8.230 nan 0.000 0.444 180 K N -0.094 120.330 120.400 0.040 0.000 2.412 180 K HA 0.406 4.726 4.320 -0.000 0.000 0.281 180 K C 0.709 177.362 176.600 0.089 0.000 1.027 180 K CA 1.135 57.461 56.287 0.064 0.000 0.989 180 K CB -0.006 32.529 32.500 0.057 0.000 0.935 180 K HN 1.156 nan 8.250 nan 0.000 0.475 181 G N 3.602 112.482 108.800 0.133 0.000 2.195 181 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.224 181 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.224 181 G C 0.263 175.315 174.900 0.253 0.000 0.990 181 G CA 0.196 45.418 45.100 0.203 0.000 0.639 181 G HN 0.758 nan 8.290 nan 0.000 0.514 182 D N 0.800 121.300 120.400 0.168 0.000 2.367 182 D HA 0.402 5.042 4.640 -0.000 0.000 0.207 182 D C 1.702 178.092 176.300 0.149 0.000 1.034 182 D CA 0.772 54.866 54.000 0.158 0.000 0.861 182 D CB 0.170 41.031 40.800 0.102 0.000 0.943 182 D HN 0.836 nan 8.370 nan 0.000 0.515 183 A N 0.380 123.287 122.820 0.145 0.000 2.580 183 A HA 0.354 4.674 4.320 -0.000 0.000 0.244 183 A C 1.576 179.205 177.584 0.075 0.000 1.045 183 A CA 1.106 53.227 52.037 0.140 0.000 0.761 183 A CB -0.224 18.922 19.000 0.243 0.000 0.962 183 A HN 0.394 nan 8.150 nan 0.000 0.512 184 G N 1.691 110.533 108.800 0.069 0.000 2.175 184 G HA2 0.028 3.988 3.960 -0.000 0.000 0.244 184 G HA3 0.028 3.988 3.960 -0.000 0.000 0.244 184 G C 0.919 175.880 174.900 0.101 0.000 0.982 184 G CA 0.414 45.543 45.100 0.049 0.000 0.641 184 G HN 2.017 nan 8.290 nan 0.000 0.527 185 G N 0.198 109.078 108.800 0.135 0.000 2.594 185 G HA2 0.535 4.495 3.960 -0.000 0.000 0.243 185 G HA3 0.535 4.495 3.960 -0.000 0.000 0.243 185 G C -2.248 172.751 174.900 0.165 0.000 1.229 185 G CA -0.559 44.635 45.100 0.155 0.000 0.843 185 G HN 0.232 nan 8.290 nan 0.000 0.578 186 P HA 0.218 nan 4.420 nan 0.000 0.281 186 P C -0.584 176.791 177.300 0.124 0.000 1.252 186 P CA -0.542 62.660 63.100 0.169 0.000 0.778 186 P CB 1.391 33.259 31.700 0.281 0.000 0.895 187 L N 5.653 126.914 121.223 0.064 0.000 2.371 187 L HA 0.283 4.623 4.340 -0.000 0.000 0.262 187 L C -0.982 175.861 176.870 -0.045 0.000 1.054 187 L CA -0.444 54.370 54.840 -0.044 0.000 0.924 187 L CB 0.422 42.361 42.059 -0.199 0.000 1.295 187 L HN 0.020 nan 8.230 nan 0.000 0.441 188 V N 3.935 123.834 119.914 -0.026 0.000 2.368 188 V HA 0.153 4.273 4.120 -0.000 0.000 0.266 188 V C 0.159 176.224 176.094 -0.048 0.000 1.045 188 V CA -0.364 61.905 62.300 -0.051 0.000 0.899 188 V CB 0.735 32.513 31.823 -0.076 0.000 1.006 188 V HN 0.797 nan 8.190 nan 0.000 0.470 189 c N 4.726 123.296 118.600 -0.051 0.000 2.328 189 c HA 0.647 5.217 4.570 -0.000 0.000 0.446 189 c C 1.190 175.258 174.090 -0.036 0.000 1.090 189 c CA -0.336 55.967 56.329 -0.044 0.000 1.510 189 c CB -1.360 41.123 42.510 -0.046 0.000 1.543 189 c HN 1.261 nan 8.230 nan 0.000 0.533 190 G N 1.268 110.049 108.800 -0.033 0.000 2.851 190 G HA2 0.304 4.264 3.960 -0.000 0.000 0.272 190 G HA3 0.304 4.264 3.960 -0.000 0.000 0.272 190 G C 0.785 175.661 174.900 -0.040 0.000 1.100 190 G CA 0.047 45.129 45.100 -0.029 0.000 1.197 190 G HN 1.855 nan 8.290 nan 0.000 0.561 191 G N -2.266 106.505 108.800 -0.049 0.000 2.205 191 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.269 191 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.269 191 G C 0.517 175.358 174.900 -0.100 0.000 0.977 191 G CA 1.049 46.108 45.100 -0.068 0.000 0.652 191 G HN 1.904 nan 8.290 nan 0.000 0.539 192 V N 0.617 120.479 119.914 -0.087 0.000 2.638 192 V HA 0.608 4.728 4.120 -0.000 0.000 0.306 192 V C 0.156 176.218 176.094 -0.053 0.000 1.052 192 V CA -1.018 61.240 62.300 -0.070 0.000 0.885 192 V CB 1.864 33.659 31.823 -0.045 0.000 0.999 192 V HN 0.404 nan 8.190 nan 0.000 0.424 193 L N 4.199 125.409 121.223 -0.022 0.000 2.500 193 L HA 0.323 4.663 4.340 -0.000 0.000 0.272 193 L C 1.081 177.999 176.870 0.079 0.000 1.149 193 L CA 1.112 55.966 54.840 0.023 0.000 0.897 193 L CB 0.245 42.349 42.059 0.075 0.000 1.178 193 L HN 0.703 nan 8.230 nan 0.000 0.473 194 E N 3.509 123.735 120.200 0.042 0.000 2.290 194 E HA 0.325 4.675 4.350 -0.000 0.000 0.199 194 E C 0.441 177.082 176.600 0.069 0.000 0.912 194 E CA 0.663 57.096 56.400 0.054 0.000 0.924 194 E CB 0.863 30.568 29.700 0.008 0.000 0.901 194 E HN 0.741 nan 8.360 nan 0.000 0.487 195 G N 0.203 109.031 108.800 0.046 0.000 2.694 195 G HA2 0.512 4.472 3.960 -0.000 0.000 0.290 195 G HA3 0.512 4.472 3.960 -0.000 0.000 0.290 195 G C -1.333 173.637 174.900 0.117 0.000 1.386 195 G CA -0.419 44.732 45.100 0.085 0.000 0.872 195 G HN -0.080 nan 8.290 nan 0.000 0.475 196 V N 0.575 120.583 119.914 0.156 0.000 2.540 196 V HA 0.358 4.478 4.120 -0.000 0.000 0.302 196 V C 0.308 176.533 176.094 0.219 0.000 1.035 196 V CA -0.758 61.634 62.300 0.154 0.000 0.873 196 V CB 1.688 33.547 31.823 0.060 0.000 0.992 196 V HN 0.629 nan 8.190 nan 0.000 0.428 197 V N 4.057 124.124 119.914 0.255 0.000 2.557 197 V HA 0.284 4.403 4.120 -0.000 0.000 0.301 197 V C 0.615 176.720 176.094 0.018 0.000 1.026 197 V CA 0.985 63.365 62.300 0.132 0.000 1.137 197 V CB 0.763 32.680 31.823 0.156 0.000 0.917 197 V HN 1.057 nan 8.190 nan 0.000 0.484 198 T N 3.000 117.483 114.554 -0.119 0.000 4.096 198 T HA 0.256 4.606 4.350 -0.000 0.000 0.336 198 T C -0.188 174.412 174.700 -0.166 0.000 0.820 198 T CA 0.148 62.219 62.100 -0.048 0.000 0.986 198 T CB 0.924 69.797 68.868 0.009 0.000 1.077 198 T HN 0.666 nan 8.240 nan 0.000 0.466 199 S N 2.926 118.525 115.700 -0.168 0.000 3.009 199 S HA 0.529 4.999 4.470 -0.000 0.000 0.254 199 S C 1.541 176.048 174.600 -0.154 0.000 1.004 199 S CA 0.982 59.079 58.200 -0.172 0.000 1.119 199 S CB -0.538 62.556 63.200 -0.176 0.000 1.075 199 S HN 1.778 nan 8.310 nan 0.000 0.618 200 G N 2.117 110.771 108.800 -0.243 0.000 2.686 200 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.329 200 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.329 200 G C 0.022 174.832 174.900 -0.149 0.000 1.187 200 G CA 0.573 45.508 45.100 -0.274 0.000 0.965 200 G HN 1.009 nan 8.290 nan 0.000 0.549 201 S N 0.486 116.132 115.700 -0.090 0.000 2.548 201 S HA 0.892 5.362 4.470 -0.000 0.000 0.286 201 S C 0.163 174.751 174.600 -0.020 0.000 1.098 201 S CA -0.676 57.498 58.200 -0.042 0.000 0.930 201 S CB 2.694 65.874 63.200 -0.032 0.000 1.070 201 S HN 0.799 nan 8.310 nan 0.000 0.480 202 R N 0.444 120.943 120.500 -0.002 0.000 3.780 202 R HA 0.545 4.885 4.340 -0.000 0.000 0.170 202 R C -1.490 174.821 176.300 0.018 0.000 0.814 202 R CA -0.409 55.697 56.100 0.009 0.000 0.602 202 R CB -0.065 30.248 30.300 0.021 0.000 1.379 202 R HN 0.429 nan 8.270 nan 0.000 0.356 203 V N 1.439 121.371 119.914 0.030 0.000 2.658 203 V HA 0.166 4.286 4.120 -0.000 0.000 0.259 203 V C -0.393 175.759 176.094 0.097 0.000 0.933 203 V CA -0.946 61.385 62.300 0.052 0.000 0.871 203 V CB 0.986 32.813 31.823 0.006 0.000 1.062 203 V HN 0.682 nan 8.190 nan 0.000 0.479 204 c N 3.244 121.916 118.600 0.119 0.000 2.067 204 c HA 0.329 4.899 4.570 -0.000 0.000 0.397 204 c C 1.830 176.014 174.090 0.156 0.000 1.545 204 c CA 1.567 57.959 56.329 0.105 0.000 1.460 204 c CB -1.107 41.433 42.510 0.051 0.000 2.591 204 c HN 1.452 nan 8.230 nan 0.000 0.585 205 G N 2.835 111.695 108.800 0.099 0.000 2.195 205 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.224 205 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.224 205 G C 0.078 175.023 174.900 0.075 0.000 0.990 205 G CA 0.151 45.309 45.100 0.096 0.000 0.639 205 G HN 0.778 nan 8.290 nan 0.000 0.514 206 N N 1.662 120.398 118.700 0.061 0.000 2.406 206 N HA 0.174 4.914 4.740 -0.000 0.000 0.274 206 N C 1.955 177.484 175.510 0.032 0.000 1.249 206 N CA 0.354 53.420 53.050 0.027 0.000 0.951 206 N CB 0.235 38.723 38.487 0.002 0.000 1.241 206 N HN 0.722 nan 8.380 nan 0.000 0.485 207 R N 3.106 123.625 120.500 0.031 0.000 2.159 207 R HA -0.109 4.231 4.340 -0.000 0.000 0.237 207 R C 0.767 177.098 176.300 0.051 0.000 1.131 207 R CA 1.217 57.348 56.100 0.052 0.000 0.982 207 R CB -0.141 30.184 30.300 0.043 0.000 0.868 207 R HN 0.357 nan 8.270 nan 0.000 0.453 208 K N 0.382 120.761 120.400 -0.035 0.000 2.486 208 K HA 0.069 4.389 4.320 -0.000 0.000 0.194 208 K C -0.087 176.425 176.600 -0.147 0.000 1.033 208 K CA 0.516 56.703 56.287 -0.166 0.000 1.004 208 K CB 0.359 32.732 32.500 -0.210 0.000 0.798 208 K HN 0.019 nan 8.250 nan 0.000 0.495 209 K N 1.100 121.469 120.400 -0.052 0.000 2.752 209 K HA 0.286 4.606 4.320 -0.000 0.000 0.199 209 K C -2.907 173.795 176.600 0.170 0.000 1.069 209 K CA -2.048 54.163 56.287 -0.127 0.000 1.033 209 K CB 1.360 33.744 32.500 -0.193 0.000 1.229 209 K HN -0.138 nan 8.250 nan 0.000 0.572 210 P HA -0.050 nan 4.420 nan 0.000 0.269 210 P C 0.547 178.013 177.300 0.277 0.000 1.217 210 P CA 0.039 63.311 63.100 0.286 0.000 0.783 210 P CB 0.617 32.467 31.700 0.249 0.000 0.898 211 G N 1.153 110.053 108.800 0.167 0.000 2.483 211 G HA2 0.401 4.361 3.960 -0.000 0.000 0.248 211 G HA3 0.401 4.361 3.960 -0.000 0.000 0.248 211 G C -0.483 174.361 174.900 -0.093 0.000 1.248 211 G CA -0.444 44.665 45.100 0.016 0.000 0.838 211 G HN 0.387 nan 8.290 nan 0.000 0.566 212 I N 1.085 121.445 120.570 -0.350 0.000 2.404 212 I HA 0.355 4.525 4.170 -0.000 0.000 0.293 212 I C -1.000 174.829 176.117 -0.479 0.000 0.992 212 I CA -0.653 60.467 61.300 -0.300 0.000 1.149 212 I CB 1.661 39.487 38.000 -0.289 0.000 1.315 212 I HN 0.361 nan 8.210 nan 0.000 0.446 213 Y N 2.614 122.887 120.300 -0.045 0.000 2.477 213 Y HA 0.354 4.904 4.550 -0.000 0.000 0.347 213 Y C 0.288 176.172 175.900 -0.026 0.000 0.981 213 Y CA -0.960 57.127 58.100 -0.022 0.000 1.033 213 Y CB 2.020 40.479 38.460 -0.001 0.000 1.245 213 Y HN 0.344 nan 8.280 nan 0.000 0.455 214 T N 3.928 118.544 114.554 0.103 0.000 2.749 214 T HA 0.286 4.636 4.350 -0.000 0.000 0.295 214 T C 0.096 174.853 174.700 0.096 0.000 0.936 214 T CA -0.694 61.430 62.100 0.041 0.000 1.060 214 T CB -0.098 68.712 68.868 -0.097 0.000 0.904 214 T HN 0.364 nan 8.240 nan 0.000 0.500 215 R N 2.721 123.308 120.500 0.145 0.000 2.343 215 R HA 0.127 4.467 4.340 -0.000 0.000 0.326 215 R C 1.780 178.228 176.300 0.247 0.000 1.055 215 R CA -0.333 55.866 56.100 0.165 0.000 0.961 215 R CB 0.322 30.704 30.300 0.138 0.000 0.978 215 R HN 0.591 nan 8.270 nan 0.000 0.443 216 V N 1.043 121.076 119.914 0.199 0.000 2.515 216 V HA -0.179 3.941 4.120 -0.000 0.000 0.250 216 V C 2.026 178.323 176.094 0.338 0.000 1.058 216 V CA 1.819 64.260 62.300 0.234 0.000 1.064 216 V CB -0.614 31.316 31.823 0.178 0.000 0.675 216 V HN 0.785 nan 8.190 nan 0.000 0.461 217 A N 0.195 123.183 122.820 0.281 0.000 1.972 217 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 217 A C 2.373 180.074 177.584 0.196 0.000 1.169 217 A CA 2.051 54.235 52.037 0.245 0.000 0.635 217 A CB -0.800 18.287 19.000 0.146 0.000 0.810 217 A HN 0.624 nan 8.150 nan 0.000 0.446 218 S N -2.385 113.417 115.700 0.169 0.000 2.671 218 S HA 0.192 4.662 4.470 -0.000 0.000 0.220 218 S C 0.192 174.665 174.600 -0.212 0.000 0.951 218 S CA -0.033 58.158 58.200 -0.014 0.000 0.932 218 S CB -0.408 62.746 63.200 -0.078 0.000 0.777 218 S HN 0.581 nan 8.310 nan 0.000 0.508 219 Y N -0.806 119.580 120.300 0.144 0.000 2.825 219 Y HA 0.450 5.000 4.550 -0.000 0.000 0.259 219 Y C 1.694 177.751 175.900 0.262 0.000 1.113 219 Y CA -0.216 57.996 58.100 0.186 0.000 1.241 219 Y CB -0.319 38.221 38.460 0.133 0.000 1.331 219 Y HN 0.261 nan 8.280 nan 0.000 0.570 220 A N 0.774 123.824 122.820 0.384 0.000 1.917 220 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 220 A C 2.401 180.184 177.584 0.332 0.000 1.182 220 A CA 2.268 54.590 52.037 0.474 0.000 0.633 220 A CB -0.882 18.380 19.000 0.437 0.000 0.819 220 A HN 0.434 nan 8.150 nan 0.000 0.448 221 A N -1.282 121.687 122.820 0.249 0.000 1.859 221 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 221 A C 2.034 179.741 177.584 0.205 0.000 1.198 221 A CA 1.838 53.987 52.037 0.188 0.000 0.629 221 A CB -1.181 17.910 19.000 0.153 0.000 0.830 221 A HN 0.955 nan 8.150 nan 0.000 0.446 222 W N 0.678 122.043 121.300 0.108 0.000 2.338 222 W HA -0.179 4.481 4.660 0.000 0.000 0.304 222 W C 1.800 178.319 176.519 -0.000 0.000 1.212 222 W CA 1.993 59.388 57.345 0.083 0.000 1.264 222 W CB -0.253 29.345 29.460 0.230 0.000 1.142 222 W HN 0.334 nan 8.180 nan 0.000 0.512 223 I N 0.550 121.104 120.570 -0.026 0.000 2.113 223 I HA -0.333 3.837 4.170 -0.000 0.000 0.238 223 I C 2.220 178.096 176.117 -0.402 0.000 1.070 223 I CA 1.907 62.951 61.300 -0.427 0.000 1.332 223 I CB -0.908 36.820 38.000 -0.455 0.000 1.044 223 I HN -0.114 nan 8.210 nan 0.000 0.402 224 D N 0.547 120.894 120.400 -0.088 0.000 2.149 224 D HA -0.216 4.424 4.640 -0.000 0.000 0.194 224 D C 2.253 178.440 176.300 -0.187 0.000 1.001 224 D CA 1.745 55.715 54.000 -0.050 0.000 0.849 224 D CB -0.389 40.453 40.800 0.070 0.000 0.939 224 D HN 0.225 nan 8.370 nan 0.000 0.449 225 S N -0.078 115.499 115.700 -0.205 0.000 2.365 225 S HA -0.185 4.285 4.470 -0.000 0.000 0.221 225 S C 2.221 176.614 174.600 -0.345 0.000 1.037 225 S CA 1.823 59.887 58.200 -0.227 0.000 1.060 225 S CB -0.505 62.578 63.200 -0.196 0.000 0.974 225 S HN 0.094 nan 8.310 nan 0.000 0.427 226 V N 1.574 121.133 119.914 -0.591 0.000 2.324 226 V HA -0.126 3.994 4.120 -0.000 0.000 0.250 226 V C 1.396 177.086 176.094 -0.673 0.000 1.060 226 V CA 1.322 63.223 62.300 -0.666 0.000 1.042 226 V CB -0.844 30.375 31.823 -1.007 0.000 0.650 226 V HN 0.417 nan 8.190 nan 0.000 0.450 227 L N 0.772 121.525 121.223 -0.784 0.000 2.511 227 L HA 0.519 4.859 4.340 -0.000 0.000 0.239 227 L C 0.206 176.924 176.870 -0.253 0.000 1.400 227 L CA 0.842 55.253 54.840 -0.716 0.000 1.226 227 L CB -1.238 40.369 42.059 -0.754 0.000 1.475 227 L HN 0.327 nan 8.230 nan 0.000 0.428 228 A N 0.000 122.738 122.820 -0.137 0.000 2.254 228 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 228 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 228 A CB 0.000 18.957 19.000 -0.071 0.000 0.831 228 A HN 0.000 nan 8.150 nan 0.000 0.486