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 1vq5_1_N DATA FIRST_RESID 1 DATA SEQUENCE ATGPRYKVPM RRRREARTDY HQRLRLLKSG KPRLVARKSN KHVRAQLVTL DATA SEQUENCE GPNGDDTLAS AHSSDLAEYG WEAPTGNMPS AYLTGLLAGL RAQEAGVEEA DATA SEQUENCE VLDIGLNSPT PGSKVFAIQE GAIDAGLDIP HNDDVLADWQ RTRGAHIAEY DATA SEQUENCE DEQLEEPLYS GDFDAADLPE HFDELRETLL DGDIEL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.328 177.584 -0.427 0.000 1.274 1 A CA 0.000 51.740 52.037 -0.495 0.000 0.836 1 A CB 0.000 18.452 19.000 -0.914 0.000 0.831 2 T N 0.166 114.362 114.554 -0.597 0.000 2.937 2 T HA 0.454 4.804 4.350 0.000 0.000 0.260 2 T C 0.911 175.563 174.700 -0.081 0.000 1.051 2 T CA 1.504 63.453 62.100 -0.250 0.000 1.141 2 T CB 0.078 68.846 68.868 -0.166 0.000 0.879 2 T HN 1.380 nan 8.240 nan 0.000 0.459 3 G N 0.223 109.024 108.800 0.001 0.000 2.606 3 G HA2 0.470 4.430 3.960 0.000 0.000 0.300 3 G HA3 0.470 4.430 3.960 0.000 0.000 0.300 3 G C -2.419 172.531 174.900 0.083 0.000 1.360 3 G CA -0.877 44.249 45.100 0.043 0.000 0.783 3 G HN -0.205 nan 8.290 nan 0.000 0.484 4 P HA -0.002 nan 4.420 nan 0.000 0.218 4 P C 1.619 178.958 177.300 0.064 0.000 1.149 4 P CA 0.654 63.786 63.100 0.053 0.000 0.817 4 P CB 0.284 32.003 31.700 0.031 0.000 0.785 5 R N -1.847 118.696 120.500 0.071 0.000 2.276 5 R HA -0.014 4.326 4.340 0.000 0.000 0.203 5 R C 0.433 176.773 176.300 0.066 0.000 1.017 5 R CA -0.138 55.994 56.100 0.054 0.000 1.010 5 R CB -0.417 29.909 30.300 0.044 0.000 0.900 5 R HN 0.150 nan 8.270 nan 0.000 0.469 6 Y N 1.696 121.993 120.300 -0.005 0.000 2.610 6 Y HA -0.041 4.509 4.550 0.000 0.000 0.332 6 Y C -0.223 175.672 175.900 -0.008 0.000 1.201 6 Y CA 0.193 58.290 58.100 -0.006 0.000 1.465 6 Y CB 0.529 38.986 38.460 -0.005 0.000 1.283 6 Y HN -0.234 nan 8.280 nan 0.000 0.563 7 K N 4.951 124.970 120.400 -0.635 0.000 2.293 7 K HA 0.471 4.791 4.320 0.000 0.000 0.267 7 K C -1.989 174.369 176.600 -0.403 0.000 1.010 7 K CA -0.507 55.550 56.287 -0.384 0.000 0.875 7 K CB 0.635 32.959 32.500 -0.294 0.000 1.106 7 K HN 0.429 nan 8.250 nan 0.000 0.450 8 V N 7.270 127.131 119.914 -0.088 0.000 2.407 8 V HA 0.378 4.498 4.120 0.000 0.000 0.278 8 V C -1.876 174.202 176.094 -0.025 0.000 1.037 8 V CA -1.786 60.532 62.300 0.031 0.000 0.900 8 V CB 1.001 32.892 31.823 0.114 0.000 0.983 8 V HN 0.825 nan 8.190 nan 0.000 0.459 9 P HA 0.169 nan 4.420 nan 0.000 0.271 9 P C -0.006 177.265 177.300 -0.048 0.000 1.233 9 P CA -0.285 62.790 63.100 -0.042 0.000 0.789 9 P CB 0.378 32.070 31.700 -0.012 0.000 0.951 10 M N 1.179 120.717 119.600 -0.104 0.000 2.249 10 M HA 0.045 4.525 4.480 0.000 0.000 0.340 10 M C 1.988 178.273 176.300 -0.025 0.000 1.166 10 M CA 0.342 55.570 55.300 -0.121 0.000 1.115 10 M CB 0.244 32.650 32.600 -0.324 0.000 1.606 10 M HN 0.392 nan 8.290 nan 0.000 0.448 11 R N 1.840 122.344 120.500 0.006 0.000 2.133 11 R HA -0.198 4.142 4.340 0.000 0.000 0.245 11 R C 1.663 178.010 176.300 0.078 0.000 1.137 11 R CA 2.062 58.186 56.100 0.041 0.000 0.947 11 R CB -0.045 30.280 30.300 0.041 0.000 0.865 11 R HN 0.605 nan 8.270 nan 0.000 0.437 12 R N -0.396 120.188 120.500 0.140 0.000 2.339 12 R HA -0.088 4.252 4.340 0.000 0.000 0.199 12 R C 2.011 178.435 176.300 0.206 0.000 1.018 12 R CA 0.664 56.873 56.100 0.182 0.000 1.036 12 R CB 0.003 30.442 30.300 0.232 0.000 0.899 12 R HN 0.084 nan 8.270 nan 0.000 0.473 13 R N 0.904 121.512 120.500 0.180 0.000 2.128 13 R HA 0.048 4.388 4.340 0.000 0.000 0.211 13 R C 1.827 178.177 176.300 0.083 0.000 1.067 13 R CA 1.039 57.227 56.100 0.146 0.000 1.010 13 R CB 0.071 30.425 30.300 0.091 0.000 0.922 13 R HN 0.019 nan 8.270 nan 0.000 0.457 14 R N 0.386 120.924 120.500 0.062 0.000 2.073 14 R HA -0.066 4.274 4.340 0.000 0.000 0.234 14 R C 2.010 178.338 176.300 0.048 0.000 1.134 14 R CA 1.853 57.982 56.100 0.050 0.000 0.952 14 R CB -0.373 29.954 30.300 0.045 0.000 0.850 14 R HN 0.322 nan 8.270 nan 0.000 0.433 15 E N 0.424 120.655 120.200 0.052 0.000 2.333 15 E HA -0.053 4.297 4.350 0.000 0.000 0.198 15 E C 0.351 176.974 176.600 0.039 0.000 1.007 15 E CA 0.504 56.929 56.400 0.042 0.000 0.845 15 E CB 0.057 29.783 29.700 0.042 0.000 0.766 15 E HN 0.425 nan 8.360 nan 0.000 0.507 16 A N 0.938 123.788 122.820 0.050 0.000 2.800 16 A HA -0.287 4.033 4.320 0.000 0.000 0.292 16 A C 1.009 178.609 177.584 0.027 0.000 1.474 16 A CA 1.286 53.348 52.037 0.042 0.000 0.744 16 A CB -1.818 17.201 19.000 0.030 0.000 1.044 16 A HN 0.398 nan 8.150 nan 0.000 0.489 17 R N -1.202 119.314 120.500 0.027 0.000 2.369 17 R HA 0.166 4.507 4.340 0.000 0.000 0.210 17 R C -0.121 176.160 176.300 -0.032 0.000 0.881 17 R CA 0.812 56.911 56.100 -0.001 0.000 1.031 17 R CB 0.493 30.793 30.300 -0.000 0.000 1.184 17 R HN 0.444 nan 8.270 nan 0.000 0.581 18 T N 1.472 116.008 114.554 -0.031 0.000 2.809 18 T HA 0.110 4.460 4.350 0.000 0.000 0.284 18 T C -1.227 173.413 174.700 -0.099 0.000 0.992 18 T CA -0.638 61.369 62.100 -0.154 0.000 0.957 18 T CB 2.297 70.933 68.868 -0.387 0.000 0.942 18 T HN -0.049 nan 8.240 nan 0.000 0.439 19 D N 2.453 122.792 120.400 -0.102 0.000 2.468 19 D HA 0.109 4.749 4.640 0.000 0.000 0.218 19 D C 0.296 176.580 176.300 -0.028 0.000 1.155 19 D CA -0.399 53.605 54.000 0.007 0.000 0.924 19 D CB 0.302 41.111 40.800 0.014 0.000 1.029 19 D HN 0.512 nan 8.370 nan 0.000 0.515 20 Y N 1.707 122.016 120.300 0.015 0.000 2.315 20 Y HA -0.175 4.375 4.550 0.000 0.000 0.288 20 Y C 2.349 178.195 175.900 -0.089 0.000 1.154 20 Y CA 1.052 59.126 58.100 -0.043 0.000 1.229 20 Y CB -0.025 38.388 38.460 -0.079 0.000 0.980 20 Y HN 0.612 nan 8.280 nan 0.000 0.540 21 H N -0.799 118.344 119.070 0.122 0.000 2.428 21 H HA -0.138 4.418 4.556 0.000 0.000 0.296 21 H C 2.056 177.404 175.328 0.034 0.000 1.062 21 H CA 1.581 57.671 56.048 0.069 0.000 1.350 21 H CB 0.077 29.869 29.762 0.051 0.000 1.403 21 H HN 0.461 nan 8.280 nan 0.000 0.533 22 Q N 0.855 120.722 119.800 0.112 0.000 2.137 22 Q HA -0.123 4.217 4.340 0.000 0.000 0.198 22 Q C 2.379 178.380 176.000 0.002 0.000 0.960 22 Q CA 0.716 56.547 55.803 0.048 0.000 0.847 22 Q CB 0.249 29.001 28.738 0.022 0.000 0.915 22 Q HN 0.100 nan 8.270 nan 0.000 0.448 23 R N 0.384 120.859 120.500 -0.041 0.000 2.096 23 R HA -0.204 4.136 4.340 0.000 0.000 0.240 23 R C 2.124 178.404 176.300 -0.032 0.000 1.139 23 R CA 1.641 57.694 56.100 -0.079 0.000 0.952 23 R CB -0.797 29.394 30.300 -0.181 0.000 0.854 23 R HN 0.367 nan 8.270 nan 0.000 0.436 24 L N 0.606 121.823 121.223 -0.011 0.000 1.994 24 L HA -0.084 4.256 4.340 0.000 0.000 0.208 24 L C 2.123 178.998 176.870 0.007 0.000 1.071 24 L CA 1.929 56.768 54.840 -0.001 0.000 0.745 24 L CB -0.620 41.432 42.059 -0.011 0.000 0.892 24 L HN 0.121 nan 8.230 nan 0.000 0.431 25 R N -1.277 119.234 120.500 0.020 0.000 2.105 25 R HA -0.158 4.182 4.340 0.000 0.000 0.239 25 R C 2.073 178.380 176.300 0.012 0.000 1.135 25 R CA 1.297 57.411 56.100 0.023 0.000 0.967 25 R CB -0.468 29.853 30.300 0.035 0.000 0.861 25 R HN 0.267 nan 8.270 nan 0.000 0.442 26 L N 0.399 121.625 121.223 0.004 0.000 2.005 26 L HA -0.090 4.250 4.340 0.000 0.000 0.207 26 L C 1.895 178.762 176.870 -0.004 0.000 1.072 26 L CA 1.646 56.485 54.840 -0.002 0.000 0.744 26 L CB -0.762 41.288 42.059 -0.015 0.000 0.895 26 L HN 0.204 nan 8.230 nan 0.000 0.433 27 L N -0.862 120.356 121.223 -0.009 0.000 2.447 27 L HA -0.247 4.093 4.340 0.000 0.000 0.225 27 L C 2.324 179.193 176.870 -0.002 0.000 1.148 27 L CA 0.846 55.682 54.840 -0.007 0.000 0.808 27 L CB -0.568 41.487 42.059 -0.007 0.000 0.928 27 L HN 0.318 nan 8.230 nan 0.000 0.448 28 K N 0.020 120.421 120.400 0.002 0.000 2.148 28 K HA -0.122 4.198 4.320 0.000 0.000 0.204 28 K C 2.366 178.968 176.600 0.003 0.000 1.050 28 K CA 1.477 57.767 56.287 0.004 0.000 0.942 28 K CB -0.096 32.408 32.500 0.007 0.000 0.724 28 K HN 0.393 nan 8.250 nan 0.000 0.446 29 S N -0.167 115.535 115.700 0.003 0.000 2.400 29 S HA -0.115 4.355 4.470 0.000 0.000 0.232 29 S C 1.737 176.338 174.600 0.001 0.000 1.025 29 S CA 1.207 59.408 58.200 0.003 0.000 0.993 29 S CB -0.528 62.674 63.200 0.004 0.000 0.808 29 S HN 0.482 nan 8.310 nan 0.000 0.478 30 G N 0.798 109.598 108.800 -0.000 0.000 2.179 30 G HA2 -0.265 3.696 3.960 0.000 0.000 0.260 30 G HA3 -0.265 3.696 3.960 0.000 0.000 0.260 30 G C 0.001 174.900 174.900 -0.002 0.000 0.977 30 G CA 0.470 45.570 45.100 -0.001 0.000 0.641 30 G HN 0.658 nan 8.290 nan 0.000 0.533 31 K N 0.744 121.143 120.400 -0.001 0.000 2.095 31 K HA 0.532 4.852 4.320 0.000 0.000 0.252 31 K C -2.497 174.100 176.600 -0.005 0.000 0.977 31 K CA -2.018 54.268 56.287 -0.002 0.000 0.900 31 K CB 1.098 33.599 32.500 0.001 0.000 1.060 31 K HN -0.022 nan 8.250 nan 0.000 0.449 32 P HA 0.083 nan 4.420 nan 0.000 0.269 32 P C -0.848 176.445 177.300 -0.012 0.000 1.209 32 P CA -0.038 63.056 63.100 -0.011 0.000 0.776 32 P CB 0.571 32.264 31.700 -0.012 0.000 0.876 33 R N 1.548 122.038 120.500 -0.017 0.000 2.404 33 R HA 0.399 4.739 4.340 0.000 0.000 0.291 33 R C -0.440 175.845 176.300 -0.024 0.000 1.025 33 R CA -0.916 55.172 56.100 -0.020 0.000 0.991 33 R CB 0.560 30.844 30.300 -0.027 0.000 1.053 33 R HN 0.351 nan 8.270 nan 0.000 0.479 34 L N 4.598 125.807 121.223 -0.023 0.000 2.353 34 L HA 0.217 4.558 4.340 0.000 0.000 0.269 34 L C -0.880 175.967 176.870 -0.038 0.000 1.085 34 L CA -0.311 54.511 54.840 -0.031 0.000 0.938 34 L CB 1.035 43.079 42.059 -0.025 0.000 1.312 34 L HN 0.294 nan 8.230 nan 0.000 0.429 35 V N 4.817 124.703 119.914 -0.046 0.000 2.446 35 V HA 0.383 4.503 4.120 0.000 0.000 0.276 35 V C 0.881 176.935 176.094 -0.067 0.000 1.030 35 V CA 0.205 62.472 62.300 -0.056 0.000 1.033 35 V CB 0.248 32.038 31.823 -0.056 0.000 0.993 35 V HN 0.859 nan 8.190 nan 0.000 0.477 36 A N 7.725 130.500 122.820 -0.074 0.000 2.258 36 A HA 0.851 5.171 4.320 0.000 0.000 0.316 36 A C -0.134 177.393 177.584 -0.095 0.000 1.279 36 A CA -0.736 51.249 52.037 -0.088 0.000 0.876 36 A CB 0.537 19.481 19.000 -0.094 0.000 1.170 36 A HN 0.657 nan 8.150 nan 0.000 0.520 37 R N 1.612 122.053 120.500 -0.098 0.000 2.837 37 R HA 0.634 4.974 4.340 0.000 0.000 0.271 37 R C -0.850 175.392 176.300 -0.097 0.000 0.993 37 R CA -0.547 55.497 56.100 -0.094 0.000 0.931 37 R CB 1.969 32.217 30.300 -0.087 0.000 1.206 37 R HN 0.816 nan 8.270 nan 0.000 0.474 38 K N -0.122 120.231 120.400 -0.078 0.000 2.350 38 K HA 0.634 4.954 4.320 0.000 0.000 0.241 38 K C -0.503 176.072 176.600 -0.041 0.000 0.994 38 K CA -0.720 55.530 56.287 -0.063 0.000 0.839 38 K CB 2.358 34.824 32.500 -0.056 0.000 1.244 38 K HN 0.448 nan 8.250 nan 0.000 0.443 39 S N -0.496 115.192 115.700 -0.020 0.000 2.661 39 S HA 0.248 4.718 4.470 0.000 0.000 0.285 39 S C 0.164 174.755 174.600 -0.016 0.000 1.138 39 S CA -0.729 57.472 58.200 0.002 0.000 0.855 39 S CB 1.138 64.374 63.200 0.060 0.000 1.136 39 S HN 0.639 nan 8.310 nan 0.000 0.484 40 N N 1.304 119.991 118.700 -0.021 0.000 2.223 40 N HA -0.015 4.725 4.740 0.000 0.000 0.185 40 N C 0.955 176.420 175.510 -0.076 0.000 1.016 40 N CA 1.254 54.281 53.050 -0.038 0.000 0.863 40 N CB -0.053 38.416 38.487 -0.031 0.000 0.983 40 N HN 0.536 nan 8.380 nan 0.000 0.429 41 K N -1.243 119.079 120.400 -0.131 0.000 2.399 41 K HA 0.132 4.452 4.320 0.000 0.000 0.196 41 K C 0.108 176.476 176.600 -0.388 0.000 1.117 41 K CA 0.178 56.289 56.287 -0.294 0.000 0.965 41 K CB 0.697 32.933 32.500 -0.440 0.000 0.983 41 K HN 0.156 nan 8.250 nan 0.000 0.531 42 H N -0.418 118.677 119.070 0.041 0.000 2.797 42 H HA 0.434 4.990 4.556 0.000 0.000 0.362 42 H C -0.927 174.366 175.328 -0.058 0.000 1.183 42 H CA -0.801 55.275 56.048 0.046 0.000 1.197 42 H CB 2.104 32.005 29.762 0.231 0.000 1.835 42 H HN -0.300 nan 8.280 nan 0.000 0.567 43 V N 1.816 121.757 119.914 0.045 0.000 2.482 43 V HA 0.281 4.401 4.120 0.000 0.000 0.295 43 V C 0.066 176.037 176.094 -0.205 0.000 1.026 43 V CA -0.690 61.561 62.300 -0.081 0.000 0.856 43 V CB 2.159 33.953 31.823 -0.049 0.000 1.001 43 V HN 0.613 nan 8.190 nan 0.000 0.424 44 R N 3.769 124.116 120.500 -0.256 0.000 2.720 44 R HA 0.906 5.246 4.340 0.000 0.000 0.272 44 R C -0.661 175.544 176.300 -0.159 0.000 0.991 44 R CA -0.124 55.806 56.100 -0.284 0.000 1.010 44 R CB 1.894 31.998 30.300 -0.326 0.000 1.141 44 R HN 0.825 nan 8.270 nan 0.000 0.494 45 A N 3.109 125.853 122.820 -0.128 0.000 2.485 45 A HA 0.346 4.666 4.320 0.000 0.000 0.285 45 A C -1.545 175.995 177.584 -0.074 0.000 1.045 45 A CA -0.723 51.257 52.037 -0.095 0.000 0.792 45 A CB 1.545 20.488 19.000 -0.095 0.000 1.307 45 A HN 0.730 nan 8.150 nan 0.000 0.406 46 Q N 1.021 120.783 119.800 -0.064 0.000 2.399 46 Q HA 0.705 5.045 4.340 0.000 0.000 0.276 46 Q C -1.155 174.819 176.000 -0.043 0.000 1.098 46 Q CA -0.731 55.043 55.803 -0.048 0.000 0.827 46 Q CB 2.820 31.532 28.738 -0.043 0.000 1.386 46 Q HN 0.668 nan 8.270 nan 0.000 0.443 47 L N 2.289 123.491 121.223 -0.035 0.000 2.318 47 L HA 0.523 4.863 4.340 0.000 0.000 0.277 47 L C -1.143 175.712 176.870 -0.025 0.000 1.008 47 L CA -0.731 54.090 54.840 -0.031 0.000 0.846 47 L CB 1.342 43.384 42.059 -0.029 0.000 1.220 47 L HN 0.384 nan 8.230 nan 0.000 0.423 48 V N 1.832 121.731 119.914 -0.026 0.000 2.667 48 V HA 0.566 4.686 4.120 0.000 0.000 0.308 48 V C 0.132 176.214 176.094 -0.019 0.000 1.048 48 V CA -0.498 61.788 62.300 -0.023 0.000 0.928 48 V CB 2.078 33.885 31.823 -0.027 0.000 1.004 48 V HN 0.677 nan 8.190 nan 0.000 0.444 49 T N 2.909 117.454 114.554 -0.015 0.000 2.907 49 T HA 0.619 4.969 4.350 0.000 0.000 0.292 49 T C -0.867 173.827 174.700 -0.011 0.000 1.043 49 T CA -0.475 61.618 62.100 -0.012 0.000 1.003 49 T CB 1.318 70.180 68.868 -0.009 0.000 1.084 49 T HN 0.393 nan 8.240 nan 0.000 0.483 50 L N 3.031 124.248 121.223 -0.009 0.000 2.456 50 L HA 0.616 4.957 4.340 0.000 0.000 0.272 50 L C 0.808 177.676 176.870 -0.003 0.000 1.189 50 L CA 0.860 55.696 54.840 -0.006 0.000 0.846 50 L CB 0.605 42.662 42.059 -0.004 0.000 1.111 50 L HN 0.829 nan 8.230 nan 0.000 0.475 51 G N 3.100 111.900 108.800 -0.001 0.000 2.642 51 G HA2 0.552 4.512 3.960 0.000 0.000 0.293 51 G HA3 0.552 4.512 3.960 0.000 0.000 0.293 51 G C -2.287 172.614 174.900 0.003 0.000 1.341 51 G CA -0.763 44.337 45.100 0.000 0.000 0.916 51 G HN 0.490 nan 8.290 nan 0.000 0.474 52 P HA 0.024 nan 4.420 nan 0.000 0.225 52 P C 0.647 177.950 177.300 0.005 0.000 1.148 52 P CA 0.894 63.996 63.100 0.004 0.000 0.779 52 P CB 0.389 32.090 31.700 0.003 0.000 0.780 53 N N -1.589 117.114 118.700 0.006 0.000 2.167 53 N HA 0.277 5.017 4.740 0.000 0.000 0.234 53 N C 0.396 175.912 175.510 0.009 0.000 1.312 53 N CA 0.495 53.549 53.050 0.007 0.000 0.861 53 N CB 1.760 40.250 38.487 0.006 0.000 1.217 53 N HN 0.089 nan 8.380 nan 0.000 0.504 54 G N 0.206 109.011 108.800 0.008 0.000 2.347 54 G HA2 -0.066 3.894 3.960 0.000 0.000 0.321 54 G HA3 -0.066 3.894 3.960 0.000 0.000 0.321 54 G C -1.822 173.079 174.900 0.002 0.000 1.412 54 G CA -0.908 44.197 45.100 0.008 0.000 0.990 54 G HN -0.092 nan 8.290 nan 0.000 0.637 55 D N 0.457 120.855 120.400 -0.003 0.000 2.449 55 D HA 0.304 4.944 4.640 0.000 0.000 0.236 55 D C -0.350 175.945 176.300 -0.008 0.000 1.149 55 D CA 0.630 54.624 54.000 -0.009 0.000 0.878 55 D CB 0.846 41.635 40.800 -0.018 0.000 1.198 55 D HN 0.280 nan 8.370 nan 0.000 0.446 56 D N 0.924 121.318 120.400 -0.009 0.000 2.381 56 D HA 0.155 4.795 4.640 0.000 0.000 0.235 56 D C -0.404 175.890 176.300 -0.010 0.000 1.068 56 D CA -0.303 53.693 54.000 -0.007 0.000 0.832 56 D CB 1.274 42.071 40.800 -0.005 0.000 1.101 56 D HN 0.024 nan 8.370 nan 0.000 0.515 57 T N 3.009 117.557 114.554 -0.010 0.000 2.737 57 T HA 0.096 4.446 4.350 0.000 0.000 0.296 57 T C 1.472 176.166 174.700 -0.010 0.000 0.922 57 T CA -0.359 61.733 62.100 -0.012 0.000 1.079 57 T CB 0.879 69.740 68.868 -0.012 0.000 0.892 57 T HN 0.106 nan 8.240 nan 0.000 0.514 58 L N 2.835 124.051 121.223 -0.012 0.000 2.375 58 L HA 0.476 4.816 4.340 0.000 0.000 0.215 58 L C 1.108 177.972 176.870 -0.010 0.000 1.108 58 L CA 0.602 55.436 54.840 -0.010 0.000 0.830 58 L CB -0.392 41.660 42.059 -0.010 0.000 0.959 58 L HN 0.818 nan 8.230 nan 0.000 0.457 59 A N -1.811 121.001 122.820 -0.014 0.000 2.573 59 A HA 0.643 4.963 4.320 0.000 0.000 0.299 59 A C -0.452 177.120 177.584 -0.021 0.000 1.060 59 A CA -0.015 52.014 52.037 -0.015 0.000 0.736 59 A CB 0.751 19.740 19.000 -0.018 0.000 1.280 59 A HN 0.012 nan 8.150 nan 0.000 0.401 60 S N 0.277 115.967 115.700 -0.017 0.000 2.720 60 S HA 1.023 5.493 4.470 0.000 0.000 0.287 60 S C -0.466 174.122 174.600 -0.019 0.000 1.168 60 S CA -0.259 57.928 58.200 -0.022 0.000 0.832 60 S CB 1.697 64.889 63.200 -0.014 0.000 1.166 60 S HN 2.603 nan 8.310 nan 0.000 0.493 61 A N 0.821 123.627 122.820 -0.024 0.000 2.532 61 A HA 0.653 4.973 4.320 0.000 0.000 0.296 61 A C -1.523 176.059 177.584 -0.002 0.000 1.058 61 A CA -0.512 51.517 52.037 -0.014 0.000 0.729 61 A CB 0.981 19.947 19.000 -0.056 0.000 1.285 61 A HN 0.922 nan 8.150 nan 0.000 0.396 62 H N 1.750 120.779 119.070 -0.067 0.000 2.492 62 H HA 0.492 5.048 4.556 0.000 0.000 0.345 62 H C 1.455 176.722 175.328 -0.101 0.000 1.136 62 H CA 0.295 56.289 56.048 -0.090 0.000 1.202 62 H CB 2.303 31.997 29.762 -0.114 0.000 1.524 62 H HN 0.785 nan 8.280 nan 0.000 0.506 63 S N 2.133 117.951 115.700 0.196 0.000 2.400 63 S HA -0.220 4.250 4.470 0.000 0.000 0.232 63 S C 2.061 176.727 174.600 0.110 0.000 1.025 63 S CA 1.403 59.675 58.200 0.120 0.000 0.993 63 S CB -0.401 62.901 63.200 0.170 0.000 0.808 63 S HN 0.646 nan 8.310 nan 0.000 0.478 64 S N 3.443 119.147 115.700 0.007 0.000 2.356 64 S HA -0.191 4.279 4.470 0.000 0.000 0.223 64 S C 1.493 176.065 174.600 -0.048 0.000 1.032 64 S CA 1.172 59.259 58.200 -0.189 0.000 1.005 64 S CB -1.057 61.745 63.200 -0.663 0.000 0.867 64 S HN 0.805 nan 8.310 nan 0.000 0.449 65 D N 0.930 121.307 120.400 -0.037 0.000 2.346 65 D HA 0.035 4.676 4.640 0.000 0.000 0.248 65 D C 1.360 177.761 176.300 0.168 0.000 1.173 65 D CA -0.056 53.977 54.000 0.056 0.000 0.878 65 D CB 0.004 40.842 40.800 0.062 0.000 0.919 65 D HN 0.380 nan 8.370 nan 0.000 0.513 66 L N 0.773 122.070 121.223 0.124 0.000 2.249 66 L HA 0.190 4.530 4.340 0.000 0.000 0.207 66 L C 2.397 179.445 176.870 0.296 0.000 1.090 66 L CA 0.924 55.838 54.840 0.124 0.000 0.802 66 L CB -0.432 41.555 42.059 -0.120 0.000 0.947 66 L HN 0.096 nan 8.230 nan 0.000 0.453 67 A N -0.726 122.257 122.820 0.272 0.000 1.972 67 A HA -0.261 4.059 4.320 0.000 0.000 0.219 67 A C 2.197 179.900 177.584 0.198 0.000 1.169 67 A CA 1.544 53.748 52.037 0.277 0.000 0.635 67 A CB -0.696 18.417 19.000 0.188 0.000 0.810 67 A HN 0.577 nan 8.150 nan 0.000 0.446 68 E N -1.666 118.616 120.200 0.137 0.000 2.394 68 E HA -0.229 4.121 4.350 0.000 0.000 0.202 68 E C 0.472 176.904 176.600 -0.279 0.000 1.029 68 E CA 1.267 57.628 56.400 -0.066 0.000 0.855 68 E CB -0.167 29.472 29.700 -0.102 0.000 0.770 68 E HN 0.803 nan 8.360 nan 0.000 0.527 69 Y N -1.742 118.622 120.300 0.106 0.000 2.500 69 Y HA 0.357 4.907 4.550 0.000 0.000 0.246 69 Y C 1.154 177.155 175.900 0.169 0.000 1.146 69 Y CA 0.170 58.339 58.100 0.115 0.000 1.230 69 Y CB 1.827 40.345 38.460 0.096 0.000 1.214 69 Y HN 0.127 nan 8.280 nan 0.000 0.526 70 G N -1.269 107.716 108.800 0.307 0.000 2.151 70 G HA2 -0.215 3.746 3.960 0.000 0.000 0.140 70 G HA3 -0.215 3.746 3.960 0.000 0.000 0.140 70 G C -0.337 174.842 174.900 0.464 0.000 1.020 70 G CA -0.699 44.596 45.100 0.326 0.000 0.688 70 G HN 0.273 nan 8.290 nan 0.000 0.500 71 W N 1.561 122.966 121.300 0.175 0.000 2.335 71 W HA 0.596 5.256 4.660 0.000 0.000 0.306 71 W C 0.426 176.977 176.519 0.055 0.000 1.216 71 W CA -0.056 57.312 57.345 0.037 0.000 1.237 71 W CB 1.042 30.488 29.460 -0.024 0.000 1.243 71 W HN 0.260 nan 8.180 nan 0.000 0.493 72 E N 3.786 123.766 120.200 -0.368 0.000 2.603 72 E HA 0.256 4.606 4.350 0.000 0.000 0.211 72 E C -0.028 176.023 176.600 -0.915 0.000 0.995 72 E CA 0.001 56.257 56.400 -0.241 0.000 0.990 72 E CB 0.513 30.363 29.700 0.251 0.000 1.036 72 E HN 0.374 nan 8.360 nan 0.000 0.475 73 A N 1.197 123.040 122.820 -1.627 0.000 2.284 73 A HA 0.670 4.990 4.320 0.000 0.000 0.317 73 A C -2.516 174.775 177.584 -0.488 0.000 1.120 73 A CA -1.409 49.699 52.037 -1.547 0.000 0.900 73 A CB 0.314 18.294 19.000 -1.700 0.000 1.319 73 A HN 0.012 nan 8.150 nan 0.000 0.494 74 P HA 0.164 nan 4.420 nan 0.000 0.272 74 P C 0.140 177.557 177.300 0.196 0.000 1.248 74 P CA 0.565 63.601 63.100 -0.106 0.000 0.799 74 P CB 0.342 31.913 31.700 -0.216 0.000 0.997 75 T N -3.802 110.823 114.554 0.118 0.000 3.533 75 T HA 0.507 4.857 4.350 0.000 0.000 0.275 75 T C 0.494 175.246 174.700 0.087 0.000 1.000 75 T CA -0.365 61.835 62.100 0.167 0.000 1.015 75 T CB -0.751 68.299 68.868 0.303 0.000 1.153 75 T HN 0.478 nan 8.240 nan 0.000 0.504 76 G N 1.600 110.422 108.800 0.037 0.000 5.084 76 G HA2 0.402 4.362 3.960 0.000 0.000 0.241 76 G HA3 0.402 4.362 3.960 0.000 0.000 0.241 76 G C -0.383 174.534 174.900 0.027 0.000 0.918 76 G CA -0.768 44.337 45.100 0.009 0.000 0.754 76 G HN 0.608 nan 8.290 nan 0.000 0.478 77 N N -1.341 117.391 118.700 0.055 0.000 3.002 77 N HA 0.511 5.251 4.740 0.000 0.000 0.331 77 N C 1.407 176.957 175.510 0.066 0.000 1.384 77 N CA -1.044 52.056 53.050 0.083 0.000 0.780 77 N CB 0.630 39.191 38.487 0.124 0.000 1.492 77 N HN -0.239 nan 8.380 nan 0.000 0.608 78 M N -0.830 118.830 119.600 0.100 0.000 2.065 78 M HA -0.007 4.473 4.480 0.000 0.000 0.259 78 M C -0.892 175.395 176.300 -0.021 0.000 1.069 78 M CA 1.823 57.151 55.300 0.047 0.000 1.110 78 M CB -2.316 30.320 32.600 0.060 0.000 1.328 78 M HN 0.465 nan 8.290 nan 0.000 0.405 79 P HA -0.075 nan 4.420 nan 0.000 0.217 79 P C 1.893 179.144 177.300 -0.080 0.000 1.150 79 P CA 1.364 64.305 63.100 -0.265 0.000 0.832 79 P CB -0.054 31.506 31.700 -0.234 0.000 0.787 80 S N -0.907 114.738 115.700 -0.093 0.000 2.356 80 S HA -0.178 4.292 4.470 0.000 0.000 0.223 80 S C 1.939 176.470 174.600 -0.116 0.000 1.032 80 S CA 1.460 59.532 58.200 -0.214 0.000 1.005 80 S CB -1.022 62.133 63.200 -0.075 0.000 0.867 80 S HN 0.058 nan 8.310 nan 0.000 0.449 81 A N 0.364 123.168 122.820 -0.027 0.000 1.845 81 A HA -0.081 4.239 4.320 0.000 0.000 0.215 81 A C 1.988 179.587 177.584 0.024 0.000 1.195 81 A CA 1.803 53.834 52.037 -0.011 0.000 0.616 81 A CB -1.472 17.532 19.000 0.008 0.000 0.832 81 A HN 0.744 nan 8.150 nan 0.000 0.443 82 Y N 0.720 121.018 120.300 -0.003 0.000 2.040 82 Y HA -0.289 4.261 4.550 0.000 0.000 0.275 82 Y C 2.050 177.983 175.900 0.054 0.000 1.171 82 Y CA 2.295 60.442 58.100 0.077 0.000 1.123 82 Y CB -0.392 38.178 38.460 0.184 0.000 0.963 82 Y HN 0.232 nan 8.280 nan 0.000 0.493 83 L N -0.788 120.615 121.223 0.299 0.000 2.079 83 L HA -0.261 4.079 4.340 0.000 0.000 0.210 83 L C 2.318 179.121 176.870 -0.112 0.000 1.081 83 L CA 1.874 56.767 54.840 0.088 0.000 0.752 83 L CB -0.980 41.035 42.059 -0.073 0.000 0.896 83 L HN 0.272 nan 8.230 nan 0.000 0.433 84 T N -0.463 114.014 114.554 -0.127 0.000 2.867 84 T HA -0.088 4.262 4.350 0.000 0.000 0.268 84 T C 1.843 176.460 174.700 -0.139 0.000 1.057 84 T CA 1.173 63.193 62.100 -0.133 0.000 1.136 84 T CB -0.384 68.418 68.868 -0.111 0.000 0.874 84 T HN 0.569 nan 8.240 nan 0.000 0.466 85 G N 1.533 110.234 108.800 -0.164 0.000 2.404 85 G HA2 -0.105 3.855 3.960 0.000 0.000 0.215 85 G HA3 -0.105 3.855 3.960 0.000 0.000 0.215 85 G C 1.496 176.268 174.900 -0.213 0.000 1.174 85 G CA 0.591 45.579 45.100 -0.187 0.000 0.780 85 G HN 0.417 nan 8.290 nan 0.000 0.537 86 L N 0.248 121.300 121.223 -0.284 0.000 2.046 86 L HA 0.037 4.377 4.340 0.000 0.000 0.208 86 L C 2.491 179.265 176.870 -0.161 0.000 1.077 86 L CA 1.562 56.263 54.840 -0.233 0.000 0.747 86 L CB -0.610 41.324 42.059 -0.208 0.000 0.896 86 L HN 0.189 nan 8.230 nan 0.000 0.432 87 L N 0.135 121.257 121.223 -0.168 0.000 1.994 87 L HA -0.070 4.270 4.340 0.000 0.000 0.208 87 L C 2.538 179.330 176.870 -0.129 0.000 1.071 87 L CA 2.229 56.963 54.840 -0.178 0.000 0.745 87 L CB -1.396 40.534 42.059 -0.214 0.000 0.892 87 L HN 0.293 nan 8.230 nan 0.000 0.431 88 A N -0.605 122.147 122.820 -0.113 0.000 1.933 88 A HA -0.079 4.241 4.320 0.000 0.000 0.218 88 A C 2.325 179.862 177.584 -0.078 0.000 1.175 88 A CA 1.568 53.555 52.037 -0.083 0.000 0.628 88 A CB -1.554 17.397 19.000 -0.081 0.000 0.814 88 A HN 0.560 nan 8.150 nan 0.000 0.444 89 G N -0.187 108.556 108.800 -0.095 0.000 2.418 89 G HA2 -0.137 3.823 3.960 0.000 0.000 0.217 89 G HA3 -0.137 3.823 3.960 0.000 0.000 0.217 89 G C 1.545 176.405 174.900 -0.066 0.000 1.158 89 G CA 1.021 46.071 45.100 -0.083 0.000 0.771 89 G HN 0.444 nan 8.290 nan 0.000 0.545 90 L N -0.313 120.866 121.223 -0.073 0.000 2.027 90 L HA -0.020 4.320 4.340 0.000 0.000 0.206 90 L C 3.160 180.006 176.870 -0.040 0.000 1.074 90 L CA 1.024 55.831 54.840 -0.056 0.000 0.745 90 L CB -0.365 41.654 42.059 -0.067 0.000 0.898 90 L HN 0.121 nan 8.230 nan 0.000 0.433 91 R N 0.041 120.515 120.500 -0.043 0.000 2.096 91 R HA -0.143 4.197 4.340 0.000 0.000 0.235 91 R C 2.461 178.748 176.300 -0.022 0.000 1.127 91 R CA 1.278 57.364 56.100 -0.024 0.000 0.968 91 R CB -0.565 29.722 30.300 -0.021 0.000 0.861 91 R HN 0.368 nan 8.270 nan 0.000 0.440 92 A N 1.173 123.975 122.820 -0.030 0.000 1.865 92 A HA -0.223 4.097 4.320 0.000 0.000 0.217 92 A C 2.091 179.662 177.584 -0.021 0.000 1.191 92 A CA 1.240 53.262 52.037 -0.026 0.000 0.623 92 A CB -0.432 18.548 19.000 -0.034 0.000 0.826 92 A HN 0.215 nan 8.150 nan 0.000 0.444 93 Q N -0.493 119.292 119.800 -0.024 0.000 2.077 93 Q HA -0.209 4.131 4.340 0.000 0.000 0.206 93 Q C 1.921 177.914 176.000 -0.012 0.000 0.989 93 Q CA 1.637 57.429 55.803 -0.019 0.000 0.853 93 Q CB -0.436 28.290 28.738 -0.021 0.000 0.907 93 Q HN 0.645 nan 8.270 nan 0.000 0.418 94 E N -0.020 120.173 120.200 -0.010 0.000 2.209 94 E HA -0.116 4.234 4.350 0.000 0.000 0.196 94 E C 1.575 178.173 176.600 -0.003 0.000 0.993 94 E CA 1.006 57.404 56.400 -0.004 0.000 0.819 94 E CB -0.066 29.634 29.700 -0.000 0.000 0.745 94 E HN 0.331 nan 8.360 nan 0.000 0.477 95 A N -0.618 122.198 122.820 -0.006 0.000 2.218 95 A HA 0.297 4.617 4.320 0.000 0.000 0.209 95 A C 1.704 179.285 177.584 -0.005 0.000 1.168 95 A CA 1.177 53.211 52.037 -0.005 0.000 0.804 95 A CB 0.127 19.123 19.000 -0.006 0.000 0.834 95 A HN 0.283 nan 8.150 nan 0.000 0.482 96 G N -1.847 106.949 108.800 -0.006 0.000 2.184 96 G HA2 -0.179 3.782 3.960 0.000 0.000 0.206 96 G HA3 -0.179 3.782 3.960 0.000 0.000 0.206 96 G C 0.179 175.075 174.900 -0.007 0.000 0.995 96 G CA -0.044 45.053 45.100 -0.006 0.000 0.651 96 G HN 0.698 nan 8.290 nan 0.000 0.511 97 V N 1.123 121.031 119.914 -0.010 0.000 2.585 97 V HA 0.329 4.449 4.120 0.000 0.000 0.296 97 V C 1.204 177.291 176.094 -0.012 0.000 1.035 97 V CA 1.173 63.466 62.300 -0.011 0.000 1.084 97 V CB 1.367 33.181 31.823 -0.015 0.000 0.953 97 V HN 0.478 nan 8.190 nan 0.000 0.483 98 E N 2.571 122.765 120.200 -0.010 0.000 2.474 98 E HA 0.157 4.507 4.350 0.000 0.000 0.215 98 E C 0.166 176.762 176.600 -0.008 0.000 0.867 98 E CA 0.071 56.466 56.400 -0.009 0.000 1.135 98 E CB 0.961 30.658 29.700 -0.006 0.000 1.147 98 E HN 0.936 nan 8.360 nan 0.000 0.534 99 E N 0.184 120.381 120.200 -0.006 0.000 2.390 99 E HA 0.771 5.121 4.350 0.000 0.000 0.277 99 E C -1.283 175.315 176.600 -0.003 0.000 0.939 99 E CA -1.150 55.249 56.400 -0.002 0.000 0.769 99 E CB 2.379 32.081 29.700 0.004 0.000 1.251 99 E HN 0.006 nan 8.360 nan 0.000 0.450 100 A N 0.940 123.760 122.820 0.001 0.000 2.610 100 A HA 0.598 4.918 4.320 0.000 0.000 0.291 100 A C -1.446 176.144 177.584 0.010 0.000 1.086 100 A CA -0.737 51.300 52.037 -0.000 0.000 0.677 100 A CB 1.626 20.620 19.000 -0.010 0.000 1.278 100 A HN 0.385 nan 8.150 nan 0.000 0.414 101 V N 0.815 120.734 119.914 0.009 0.000 2.513 101 V HA 0.525 4.645 4.120 0.000 0.000 0.299 101 V C -0.153 175.951 176.094 0.017 0.000 1.035 101 V CA -0.598 61.713 62.300 0.019 0.000 0.889 101 V CB 1.356 33.188 31.823 0.014 0.000 0.988 101 V HN 0.893 nan 8.190 nan 0.000 0.440 102 L N 4.019 125.264 121.223 0.037 0.000 2.433 102 L HA 0.393 4.733 4.340 0.000 0.000 0.275 102 L C -0.097 176.784 176.870 0.018 0.000 1.128 102 L CA 0.643 55.504 54.840 0.035 0.000 0.875 102 L CB 0.257 42.367 42.059 0.085 0.000 1.171 102 L HN 0.778 nan 8.230 nan 0.000 0.463 103 D N 5.325 125.718 120.400 -0.011 0.000 2.349 103 D HA 0.177 4.817 4.640 0.000 0.000 0.232 103 D C 0.582 176.853 176.300 -0.049 0.000 1.071 103 D CA -0.343 53.641 54.000 -0.028 0.000 0.832 103 D CB 1.053 41.829 40.800 -0.039 0.000 1.086 103 D HN 0.655 nan 8.370 nan 0.000 0.504 104 I N 1.246 121.781 120.570 -0.059 0.000 3.941 104 I HA 0.408 4.578 4.170 0.000 0.000 0.335 104 I C 1.061 177.128 176.117 -0.083 0.000 1.402 104 I CA -0.242 61.001 61.300 -0.094 0.000 1.112 104 I CB 0.054 37.968 38.000 -0.143 0.000 1.043 104 I HN 0.474 nan 8.210 nan 0.000 0.395 105 G N 3.117 111.876 108.800 -0.068 0.000 2.651 105 G HA2 -0.349 3.611 3.960 0.000 0.000 0.315 105 G HA3 -0.349 3.611 3.960 0.000 0.000 0.315 105 G C 0.345 175.212 174.900 -0.056 0.000 1.258 105 G CA 0.704 45.765 45.100 -0.066 0.000 1.002 105 G HN 0.408 nan 8.290 nan 0.000 0.551 106 L N 1.594 122.787 121.223 -0.051 0.000 2.688 106 L HA 0.274 4.614 4.340 0.000 0.000 0.234 106 L C 0.902 177.744 176.870 -0.047 0.000 1.192 106 L CA -0.224 54.593 54.840 -0.039 0.000 0.984 106 L CB -0.610 41.432 42.059 -0.028 0.000 1.232 106 L HN 0.311 nan 8.230 nan 0.000 0.465 107 N N -1.143 117.516 118.700 -0.068 0.000 2.476 107 N HA 0.270 5.010 4.740 0.000 0.000 0.275 107 N C -0.309 175.149 175.510 -0.087 0.000 1.190 107 N CA -0.202 52.796 53.050 -0.085 0.000 0.977 107 N CB 1.076 39.490 38.487 -0.122 0.000 1.200 107 N HN -0.092 nan 8.380 nan 0.000 0.515 108 S N 0.947 116.593 115.700 -0.090 0.000 2.508 108 S HA 0.288 4.758 4.470 0.000 0.000 0.284 108 S C -2.133 172.406 174.600 -0.103 0.000 1.192 108 S CA -0.963 57.196 58.200 -0.067 0.000 1.070 108 S CB 1.378 64.556 63.200 -0.037 0.000 1.004 108 S HN 0.416 nan 8.310 nan 0.000 0.493 109 P HA 0.068 nan 4.420 nan 0.000 0.286 109 P C -0.439 177.003 177.300 0.237 0.000 1.577 109 P CA 0.181 63.335 63.100 0.089 0.000 0.805 109 P CB -0.728 31.084 31.700 0.186 0.000 1.706 110 T N 2.387 116.999 114.554 0.096 0.000 2.853 110 T HA 0.114 4.465 4.350 0.000 0.000 0.298 110 T C -2.219 172.663 174.700 0.304 0.000 0.978 110 T CA -0.923 61.261 62.100 0.141 0.000 1.152 110 T CB -0.146 68.748 68.868 0.043 0.000 0.914 110 T HN 0.018 nan 8.240 nan 0.000 0.539 111 P HA 0.203 nan 4.420 nan 0.000 0.265 111 P C 1.100 178.507 177.300 0.178 0.000 1.193 111 P CA 0.757 63.976 63.100 0.198 0.000 0.765 111 P CB 0.354 32.096 31.700 0.070 0.000 0.823 112 G N 1.778 110.709 108.800 0.219 0.000 2.253 112 G HA2 -0.274 3.686 3.960 0.000 0.000 0.251 112 G HA3 -0.274 3.686 3.960 0.000 0.000 0.251 112 G C 0.649 175.630 174.900 0.135 0.000 0.998 112 G CA 0.229 45.411 45.100 0.137 0.000 0.621 112 G HN 0.580 nan 8.290 nan 0.000 0.524 113 S N 0.073 115.870 115.700 0.162 0.000 2.564 113 S HA 0.180 4.650 4.470 0.000 0.000 0.263 113 S C 1.583 176.185 174.600 0.002 0.000 1.378 113 S CA 0.792 59.000 58.200 0.013 0.000 0.996 113 S CB 0.679 63.802 63.200 -0.129 0.000 0.881 113 S HN 0.514 nan 8.310 nan 0.000 0.555 114 K N 0.558 120.925 120.400 -0.055 0.000 2.155 114 K HA -0.062 4.258 4.320 0.000 0.000 0.203 114 K C 2.024 178.585 176.600 -0.065 0.000 1.052 114 K CA 1.126 57.392 56.287 -0.035 0.000 0.948 114 K CB -0.417 32.061 32.500 -0.038 0.000 0.728 114 K HN 0.587 nan 8.250 nan 0.000 0.448 115 V N -1.338 118.468 119.914 -0.180 0.000 2.594 115 V HA -0.185 3.936 4.120 0.000 0.000 0.253 115 V C 1.811 177.833 176.094 -0.120 0.000 1.069 115 V CA 1.423 63.599 62.300 -0.208 0.000 1.082 115 V CB -0.948 30.678 31.823 -0.328 0.000 0.680 115 V HN 0.151 nan 8.190 nan 0.000 0.469 116 F N 0.926 120.876 119.950 -0.001 0.000 2.456 116 F HA 0.226 4.753 4.527 0.000 0.000 0.298 116 F C 2.657 178.471 175.800 0.023 0.000 1.104 116 F CA 0.658 58.664 58.000 0.011 0.000 1.435 116 F CB -0.220 38.793 39.000 0.023 0.000 1.078 116 F HN 0.253 nan 8.300 nan 0.000 0.546 117 A N 0.772 123.707 122.820 0.191 0.000 1.872 117 A HA -0.108 4.212 4.320 0.000 0.000 0.214 117 A C 2.067 179.691 177.584 0.067 0.000 1.187 117 A CA 1.124 53.264 52.037 0.173 0.000 0.614 117 A CB -0.930 18.158 19.000 0.146 0.000 0.826 117 A HN 0.350 nan 8.150 nan 0.000 0.442 118 I N -0.291 120.285 120.570 0.009 0.000 2.423 118 I HA -0.311 3.859 4.170 0.000 0.000 0.254 118 I C 2.758 178.835 176.117 -0.067 0.000 1.151 118 I CA 1.789 63.054 61.300 -0.059 0.000 1.421 118 I CB -0.255 37.706 38.000 -0.065 0.000 1.079 118 I HN 0.574 nan 8.210 nan 0.000 0.431 119 Q N 1.067 120.871 119.800 0.007 0.000 2.062 119 Q HA -0.247 4.093 4.340 0.000 0.000 0.196 119 Q C 2.150 178.120 176.000 -0.049 0.000 0.967 119 Q CA 1.510 57.321 55.803 0.013 0.000 0.832 119 Q CB 0.015 28.834 28.738 0.136 0.000 0.899 119 Q HN 0.476 nan 8.270 nan 0.000 0.442 120 E N -0.639 119.557 120.200 -0.006 0.000 2.118 120 E HA -0.167 4.183 4.350 0.000 0.000 0.195 120 E C 1.777 178.272 176.600 -0.176 0.000 0.992 120 E CA 1.292 57.678 56.400 -0.022 0.000 0.804 120 E CB -0.332 29.477 29.700 0.182 0.000 0.741 120 E HN 0.517 nan 8.360 nan 0.000 0.458 121 G N 0.627 109.175 108.800 -0.420 0.000 2.433 121 G HA2 -0.269 3.691 3.960 0.000 0.000 0.216 121 G HA3 -0.269 3.691 3.960 0.000 0.000 0.216 121 G C 1.681 176.363 174.900 -0.363 0.000 1.186 121 G CA 0.930 45.570 45.100 -0.767 0.000 0.779 121 G HN 0.421 nan 8.290 nan 0.000 0.543 122 A N 0.779 123.457 122.820 -0.236 0.000 1.908 122 A HA -0.001 4.320 4.320 0.000 0.000 0.218 122 A C 2.413 179.918 177.584 -0.131 0.000 1.181 122 A CA 1.419 53.364 52.037 -0.153 0.000 0.627 122 A CB -0.391 18.543 19.000 -0.110 0.000 0.818 122 A HN 0.399 nan 8.150 nan 0.000 0.445 123 I N -0.144 120.339 120.570 -0.146 0.000 2.226 123 I HA -0.234 3.936 4.170 0.000 0.000 0.245 123 I C 1.653 177.702 176.117 -0.113 0.000 1.100 123 I CA 1.490 62.701 61.300 -0.148 0.000 1.374 123 I CB -0.425 37.426 38.000 -0.249 0.000 1.057 123 I HN 0.256 nan 8.210 nan 0.000 0.413 124 D N 1.037 121.374 120.400 -0.105 0.000 2.224 124 D HA -0.057 4.583 4.640 0.000 0.000 0.205 124 D C 2.165 178.440 176.300 -0.040 0.000 0.965 124 D CA 1.175 55.149 54.000 -0.044 0.000 0.852 124 D CB 0.039 40.867 40.800 0.048 0.000 0.947 124 D HN 0.333 nan 8.370 nan 0.000 0.494 125 A N 0.028 122.804 122.820 -0.074 0.000 2.172 125 A HA 0.256 4.576 4.320 0.000 0.000 0.216 125 A C 1.768 179.325 177.584 -0.045 0.000 1.154 125 A CA 1.436 53.437 52.037 -0.061 0.000 0.701 125 A CB -0.148 18.801 19.000 -0.085 0.000 0.789 125 A HN 0.289 nan 8.150 nan 0.000 0.465 126 G N -2.595 106.177 108.800 -0.046 0.000 2.154 126 G HA2 -0.091 3.869 3.960 0.000 0.000 0.186 126 G HA3 -0.091 3.869 3.960 0.000 0.000 0.186 126 G C -0.220 174.660 174.900 -0.034 0.000 1.000 126 G CA 0.018 45.098 45.100 -0.034 0.000 0.664 126 G HN 0.472 nan 8.290 nan 0.000 0.513 127 L N 2.216 123.412 121.223 -0.045 0.000 2.275 127 L HA 0.527 4.867 4.340 0.000 0.000 0.288 127 L C -0.297 176.554 176.870 -0.031 0.000 1.046 127 L CA -0.792 54.026 54.840 -0.037 0.000 0.805 127 L CB 1.081 43.114 42.059 -0.045 0.000 1.193 127 L HN 0.099 nan 8.230 nan 0.000 0.426 128 D N 6.444 126.837 120.400 -0.011 0.000 2.336 128 D HA 0.328 4.968 4.640 0.000 0.000 0.249 128 D C -0.415 175.901 176.300 0.026 0.000 1.213 128 D CA 0.447 54.454 54.000 0.012 0.000 0.870 128 D CB 0.888 41.699 40.800 0.018 0.000 1.076 128 D HN 0.333 nan 8.370 nan 0.000 0.483 129 I N 3.483 124.086 120.570 0.055 0.000 2.534 129 I HA 0.188 4.359 4.170 0.000 0.000 0.288 129 I C -2.434 173.794 176.117 0.184 0.000 1.077 129 I CA -2.275 59.071 61.300 0.077 0.000 1.051 129 I CB 2.578 40.599 38.000 0.035 0.000 1.234 129 I HN -0.078 nan 8.210 nan 0.000 0.425 130 P HA 0.034 nan 4.420 nan 0.000 0.260 130 P C -1.075 176.301 177.300 0.127 0.000 1.185 130 P CA 0.665 63.814 63.100 0.081 0.000 0.763 130 P CB 0.085 31.804 31.700 0.032 0.000 0.776 131 H N 1.521 120.578 119.070 -0.022 0.000 2.966 131 H HA 0.512 5.068 4.556 0.000 0.000 0.330 131 H C -1.481 173.806 175.328 -0.068 0.000 1.292 131 H CA -0.931 55.092 56.048 -0.041 0.000 1.127 131 H CB 1.488 31.228 29.762 -0.037 0.000 1.863 131 H HN 0.178 nan 8.280 nan 0.000 0.543 132 N N 0.688 119.339 118.700 -0.082 0.000 2.504 132 N HA 0.075 4.815 4.740 0.000 0.000 0.280 132 N C -0.175 175.296 175.510 -0.066 0.000 1.052 132 N CA -0.265 52.699 53.050 -0.142 0.000 0.887 132 N CB 1.567 39.964 38.487 -0.151 0.000 1.323 132 N HN 0.549 nan 8.380 nan 0.000 0.509 133 D N 1.444 121.843 120.400 -0.002 0.000 2.133 133 D HA -0.212 4.428 4.640 0.000 0.000 0.195 133 D C 0.397 176.675 176.300 -0.037 0.000 0.997 133 D CA 1.634 55.650 54.000 0.026 0.000 0.840 133 D CB 0.185 41.005 40.800 0.034 0.000 0.947 133 D HN 0.751 nan 8.370 nan 0.000 0.452 134 D N -0.266 120.098 120.400 -0.061 0.000 2.323 134 D HA -0.032 4.608 4.640 0.000 0.000 0.239 134 D C 1.119 177.361 176.300 -0.096 0.000 1.129 134 D CA -0.026 53.938 54.000 -0.060 0.000 0.865 134 D CB 0.348 41.121 40.800 -0.045 0.000 0.913 134 D HN 0.012 nan 8.370 nan 0.000 0.517 135 V N -0.158 119.649 119.914 -0.179 0.000 3.528 135 V HA 0.267 4.387 4.120 0.000 0.000 0.294 135 V C 0.100 176.001 176.094 -0.322 0.000 1.404 135 V CA -0.147 61.973 62.300 -0.301 0.000 1.065 135 V CB -0.094 31.403 31.823 -0.543 0.000 0.904 135 V HN 0.221 nan 8.190 nan 0.000 0.435 136 L N 0.892 122.014 121.223 -0.168 0.000 2.375 136 L HA 0.735 5.075 4.340 0.000 0.000 0.268 136 L C 0.735 177.629 176.870 0.040 0.000 1.058 136 L CA -0.178 54.647 54.840 -0.026 0.000 0.803 136 L CB 1.168 43.237 42.059 0.017 0.000 1.212 136 L HN 0.166 nan 8.230 nan 0.000 0.451 137 A N 1.025 123.900 122.820 0.092 0.000 2.310 137 A HA 0.227 4.548 4.320 0.000 0.000 0.260 137 A C -0.404 177.240 177.584 0.100 0.000 1.112 137 A CA -0.495 51.584 52.037 0.071 0.000 0.804 137 A CB 0.133 19.159 19.000 0.045 0.000 1.081 137 A HN 0.819 nan 8.150 nan 0.000 0.499 138 D N -0.686 119.768 120.400 0.090 0.000 2.255 138 D HA -0.044 4.596 4.640 0.000 0.000 0.249 138 D C 1.062 177.503 176.300 0.235 0.000 1.078 138 D CA -0.641 53.444 54.000 0.141 0.000 0.896 138 D CB 0.581 41.442 40.800 0.101 0.000 1.194 138 D HN 0.801 nan 8.370 nan 0.000 0.429 139 W N 1.690 122.995 121.300 0.009 0.000 2.238 139 W HA -0.398 4.262 4.660 0.000 0.000 0.346 139 W C 1.811 178.323 176.519 -0.012 0.000 1.418 139 W CA 1.338 58.687 57.345 0.006 0.000 1.403 139 W CB 0.013 29.488 29.460 0.024 0.000 1.083 139 W HN 0.437 nan 8.180 nan 0.000 0.474 140 Q N -0.257 119.594 119.800 0.085 0.000 2.112 140 Q HA -0.275 4.066 4.340 0.000 0.000 0.206 140 Q C 2.056 178.006 176.000 -0.084 0.000 0.987 140 Q CA 2.071 57.834 55.803 -0.067 0.000 0.858 140 Q CB -0.975 27.776 28.738 0.023 0.000 0.905 140 Q HN 0.510 nan 8.270 nan 0.000 0.420 141 R N -0.043 120.444 120.500 -0.021 0.000 2.148 141 R HA -0.075 4.265 4.340 0.000 0.000 0.227 141 R C 1.801 178.051 176.300 -0.082 0.000 1.103 141 R CA 1.460 57.548 56.100 -0.020 0.000 0.983 141 R CB 0.088 30.302 30.300 -0.143 0.000 0.874 141 R HN 0.214 nan 8.270 nan 0.000 0.451 142 T N 0.164 114.606 114.554 -0.186 0.000 2.904 142 T HA -0.027 4.323 4.350 0.000 0.000 0.267 142 T C 1.658 175.827 174.700 -0.885 0.000 1.059 142 T CA 0.963 62.855 62.100 -0.346 0.000 1.137 142 T CB -0.055 68.685 68.868 -0.213 0.000 0.879 142 T HN 0.337 nan 8.240 nan 0.000 0.467 143 R N 0.381 120.332 120.500 -0.915 0.000 2.090 143 R HA 0.154 4.494 4.340 0.000 0.000 0.228 143 R C 1.775 177.750 176.300 -0.542 0.000 1.110 143 R CA 1.047 56.510 56.100 -1.062 0.000 0.973 143 R CB 0.028 30.031 30.300 -0.495 0.000 0.869 143 R HN 0.474 nan 8.270 nan 0.000 0.440 144 G N -1.369 107.283 108.800 -0.247 0.000 2.148 144 G HA2 -0.143 3.817 3.960 0.000 0.000 0.120 144 G HA3 -0.143 3.817 3.960 0.000 0.000 0.120 144 G C 0.661 175.465 174.900 -0.159 0.000 1.034 144 G CA 0.026 45.023 45.100 -0.173 0.000 0.710 144 G HN 0.356 nan 8.290 nan 0.000 0.495 145 A N 0.917 123.720 122.820 -0.029 0.000 1.902 145 A HA -0.011 4.309 4.320 0.000 0.000 0.217 145 A C 2.128 179.724 177.584 0.020 0.000 1.181 145 A CA 2.341 54.377 52.037 -0.001 0.000 0.623 145 A CB -0.816 18.200 19.000 0.026 0.000 0.818 145 A HN 1.162 nan 8.150 nan 0.000 0.443 146 H N -0.754 118.302 119.070 -0.024 0.000 2.387 146 H HA -0.079 4.477 4.556 0.000 0.000 0.299 146 H C 2.002 177.348 175.328 0.031 0.000 1.099 146 H CA 1.551 57.594 56.048 -0.008 0.000 1.315 146 H CB -0.898 28.844 29.762 -0.033 0.000 1.380 146 H HN 0.503 nan 8.280 nan 0.000 0.513 147 I N 0.892 121.158 120.570 -0.506 0.000 2.406 147 I HA -0.085 4.085 4.170 0.000 0.000 0.249 147 I C 2.650 178.732 176.117 -0.058 0.000 1.122 147 I CA 0.983 62.142 61.300 -0.235 0.000 1.431 147 I CB -0.348 37.467 38.000 -0.309 0.000 1.087 147 I HN 0.297 nan 8.210 nan 0.000 0.424 148 A N 0.583 123.344 122.820 -0.097 0.000 1.858 148 A HA -0.246 4.074 4.320 0.000 0.000 0.216 148 A C 2.120 179.689 177.584 -0.025 0.000 1.190 148 A CA 1.848 53.843 52.037 -0.070 0.000 0.617 148 A CB -0.795 18.169 19.000 -0.060 0.000 0.827 148 A HN 0.519 nan 8.150 nan 0.000 0.443 149 E N -1.656 118.551 120.200 0.012 0.000 2.209 149 E HA -0.227 4.123 4.350 0.000 0.000 0.196 149 E C 1.771 178.425 176.600 0.091 0.000 0.993 149 E CA 1.346 57.770 56.400 0.040 0.000 0.819 149 E CB -0.281 29.452 29.700 0.055 0.000 0.745 149 E HN 0.765 nan 8.360 nan 0.000 0.477 150 Y N 1.774 122.048 120.300 -0.042 0.000 2.352 150 Y HA -0.157 4.393 4.550 0.000 0.000 0.292 150 Y C 1.757 177.632 175.900 -0.043 0.000 1.136 150 Y CA 1.153 59.235 58.100 -0.030 0.000 1.227 150 Y CB 0.024 38.468 38.460 -0.026 0.000 0.991 150 Y HN -0.053 nan 8.280 nan 0.000 0.545 151 D N -0.442 119.895 120.400 -0.107 0.000 2.355 151 D HA -0.103 4.537 4.640 0.000 0.000 0.218 151 D C 1.183 177.395 176.300 -0.147 0.000 1.004 151 D CA 0.430 54.306 54.000 -0.206 0.000 0.880 151 D CB 0.314 41.002 40.800 -0.187 0.000 0.911 151 D HN 0.375 nan 8.370 nan 0.000 0.528 152 E N 0.380 120.528 120.200 -0.087 0.000 2.112 152 E HA -0.035 4.315 4.350 0.000 0.000 0.190 152 E C 1.329 177.890 176.600 -0.067 0.000 0.979 152 E CA 0.691 57.054 56.400 -0.060 0.000 0.814 152 E CB 0.016 29.702 29.700 -0.024 0.000 0.762 152 E HN 0.346 nan 8.360 nan 0.000 0.460 153 Q N 0.370 120.124 119.800 -0.077 0.000 2.344 153 Q HA 0.027 4.367 4.340 0.000 0.000 0.212 153 Q C 0.944 176.864 176.000 -0.134 0.000 0.943 153 Q CA -0.396 55.363 55.803 -0.074 0.000 0.955 153 Q CB 0.021 28.741 28.738 -0.030 0.000 1.000 153 Q HN 0.165 nan 8.270 nan 0.000 0.488 154 L N 1.585 122.720 121.223 -0.147 0.000 2.212 154 L HA -0.369 3.971 4.340 0.000 0.000 0.248 154 L C 1.523 178.326 176.870 -0.111 0.000 1.076 154 L CA 2.824 57.574 54.840 -0.151 0.000 0.870 154 L CB -0.327 41.663 42.059 -0.115 0.000 0.934 154 L HN 0.618 nan 8.230 nan 0.000 0.422 155 E N -2.540 117.613 120.200 -0.078 0.000 4.459 155 E HA -0.237 4.113 4.350 0.000 0.000 0.312 155 E C -0.365 176.204 176.600 -0.052 0.000 0.670 155 E CA 1.202 57.569 56.400 -0.056 0.000 1.781 155 E CB -1.010 28.661 29.700 -0.048 0.000 1.823 155 E HN 0.736 nan 8.360 nan 0.000 0.453 156 E N 0.465 120.624 120.200 -0.068 0.000 2.321 156 E HA 0.364 4.714 4.350 0.000 0.000 0.281 156 E C -2.791 173.769 176.600 -0.067 0.000 0.910 156 E CA -1.970 54.399 56.400 -0.053 0.000 0.770 156 E CB 2.087 31.763 29.700 -0.040 0.000 1.225 156 E HN -0.048 nan 8.360 nan 0.000 0.417 157 P HA -0.107 nan 4.420 nan 0.000 0.263 157 P C 0.277 177.566 177.300 -0.018 0.000 1.175 157 P CA -0.013 63.065 63.100 -0.036 0.000 0.761 157 P CB 0.517 32.219 31.700 0.003 0.000 0.794 158 L N 3.841 125.034 121.223 -0.050 0.000 2.313 158 L HA 0.065 4.406 4.340 0.000 0.000 0.214 158 L C 0.015 177.080 176.870 0.325 0.000 1.119 158 L CA 1.527 56.378 54.840 0.019 0.000 0.809 158 L CB -0.510 41.480 42.059 -0.115 0.000 0.933 158 L HN 0.244 nan 8.230 nan 0.000 0.449 159 Y N -0.709 119.601 120.300 0.017 0.000 2.334 159 Y HA 0.335 4.885 4.550 0.000 0.000 0.336 159 Y C 1.412 177.329 175.900 0.028 0.000 0.960 159 Y CA -1.063 57.061 58.100 0.040 0.000 1.164 159 Y CB 1.255 39.766 38.460 0.085 0.000 1.155 159 Y HN -0.073 nan 8.280 nan 0.000 0.478 160 S N 3.220 119.006 115.700 0.143 0.000 2.404 160 S HA -0.052 4.418 4.470 0.000 0.000 0.216 160 S C 1.246 175.895 174.600 0.081 0.000 1.039 160 S CA 1.104 59.351 58.200 0.078 0.000 1.062 160 S CB -0.672 62.550 63.200 0.037 0.000 1.046 160 S HN 0.949 nan 8.310 nan 0.000 0.415 161 G N 1.279 110.114 108.800 0.058 0.000 2.562 161 G HA2 0.112 4.072 3.960 0.000 0.000 0.233 161 G HA3 0.112 4.072 3.960 0.000 0.000 0.233 161 G C -0.542 174.432 174.900 0.123 0.000 1.266 161 G CA -0.214 44.923 45.100 0.063 0.000 0.852 161 G HN 0.537 nan 8.290 nan 0.000 0.581 162 D N 1.154 121.620 120.400 0.110 0.000 2.428 162 D HA 0.167 4.808 4.640 0.000 0.000 0.221 162 D C 0.157 176.565 176.300 0.181 0.000 1.123 162 D CA -0.488 53.587 54.000 0.125 0.000 0.869 162 D CB 0.700 41.534 40.800 0.057 0.000 1.032 162 D HN 0.163 nan 8.370 nan 0.000 0.506 163 F N 3.538 123.549 119.950 0.101 0.000 2.622 163 F HA 0.122 4.649 4.527 0.000 0.000 0.288 163 F C -0.532 175.296 175.800 0.047 0.000 1.120 163 F CA 0.103 58.155 58.000 0.088 0.000 1.423 163 F CB 0.400 39.509 39.000 0.182 0.000 1.127 163 F HN 0.319 nan 8.300 nan 0.000 0.588 164 D N -1.622 118.715 120.400 -0.105 0.000 3.105 164 D HA 0.277 4.917 4.640 0.000 0.000 0.297 164 D C -0.085 176.135 176.300 -0.133 0.000 1.148 164 D CA -0.055 53.800 54.000 -0.241 0.000 0.721 164 D CB 0.090 40.596 40.800 -0.490 0.000 1.295 164 D HN 0.030 nan 8.370 nan 0.000 0.457 165 A N -0.055 122.676 122.820 -0.149 0.000 1.881 165 A HA 0.592 4.912 4.320 0.000 0.000 0.210 165 A C 1.892 179.374 177.584 -0.170 0.000 1.239 165 A CA 1.454 53.415 52.037 -0.127 0.000 0.629 165 A CB -0.822 18.119 19.000 -0.098 0.000 0.906 165 A HN 1.114 nan 8.150 nan 0.000 0.460 166 A N -0.206 122.516 122.820 -0.163 0.000 2.337 166 A HA 0.383 4.703 4.320 0.000 0.000 0.227 166 A C -0.138 177.339 177.584 -0.177 0.000 1.259 166 A CA 0.338 52.281 52.037 -0.157 0.000 0.870 166 A CB -0.503 18.428 19.000 -0.114 0.000 0.927 166 A HN 0.523 nan 8.150 nan 0.000 0.497 167 D N -1.834 118.430 120.400 -0.227 0.000 10.226 167 D HA -0.179 4.461 4.640 0.000 0.000 0.359 167 D C -0.597 175.636 176.300 -0.111 0.000 2.990 167 D CA 1.215 55.103 54.000 -0.187 0.000 2.347 167 D CB -0.389 40.282 40.800 -0.215 0.000 1.140 167 D HN 0.288 nan 8.370 nan 0.000 1.059 168 L N 0.599 121.826 121.223 0.006 0.000 2.568 168 L HA 0.223 4.563 4.340 0.000 0.000 0.262 168 L C -1.924 175.041 176.870 0.159 0.000 0.980 168 L CA -1.427 53.437 54.840 0.039 0.000 0.882 168 L CB 2.425 44.465 42.059 -0.030 0.000 1.198 168 L HN 0.117 nan 8.230 nan 0.000 0.425 169 P HA -0.049 nan 4.420 nan 0.000 0.233 169 P C 0.807 178.256 177.300 0.247 0.000 1.167 169 P CA 0.645 63.842 63.100 0.161 0.000 0.770 169 P CB 0.456 32.181 31.700 0.042 0.000 0.837 170 E N -1.899 118.403 120.200 0.170 0.000 2.204 170 E HA -0.184 4.166 4.350 0.000 0.000 0.194 170 E C 1.797 178.532 176.600 0.224 0.000 0.989 170 E CA 0.900 57.389 56.400 0.148 0.000 0.824 170 E CB -0.927 28.815 29.700 0.071 0.000 0.756 170 E HN 0.504 nan 8.360 nan 0.000 0.477 171 H N -1.435 117.726 119.070 0.152 0.000 2.423 171 H HA -0.121 4.436 4.556 0.000 0.000 0.297 171 H C 1.786 177.319 175.328 0.340 0.000 1.075 171 H CA 0.837 56.988 56.048 0.172 0.000 1.342 171 H CB 0.022 29.858 29.762 0.124 0.000 1.395 171 H HN 0.239 nan 8.280 nan 0.000 0.530 172 F N 1.845 122.020 119.950 0.375 0.000 2.102 172 F HA -0.204 4.323 4.527 0.000 0.000 0.298 172 F C 1.939 177.858 175.800 0.199 0.000 1.105 172 F CA 1.723 59.937 58.000 0.357 0.000 1.239 172 F CB -0.474 38.626 39.000 0.167 0.000 0.991 172 F HN 0.173 nan 8.300 nan 0.000 0.474 173 D N 0.509 120.885 120.400 -0.040 0.000 2.104 173 D HA -0.209 4.431 4.640 0.000 0.000 0.194 173 D C 2.055 178.317 176.300 -0.062 0.000 0.994 173 D CA 1.900 55.801 54.000 -0.166 0.000 0.830 173 D CB -0.467 40.337 40.800 0.006 0.000 0.959 173 D HN 0.534 nan 8.370 nan 0.000 0.452 174 E N 0.281 120.530 120.200 0.081 0.000 2.118 174 E HA -0.179 4.171 4.350 0.000 0.000 0.195 174 E C 2.136 178.818 176.600 0.136 0.000 0.992 174 E CA 0.451 56.921 56.400 0.116 0.000 0.804 174 E CB -0.054 29.742 29.700 0.160 0.000 0.741 174 E HN 0.118 nan 8.360 nan 0.000 0.458 175 L N 1.400 122.742 121.223 0.198 0.000 2.044 175 L HA -0.108 4.232 4.340 0.000 0.000 0.205 175 L C 2.439 179.320 176.870 0.018 0.000 1.075 175 L CA 1.722 56.675 54.840 0.187 0.000 0.747 175 L CB -0.495 41.761 42.059 0.330 0.000 0.903 175 L HN -0.083 nan 8.230 nan 0.000 0.435 176 R N -0.317 120.092 120.500 -0.152 0.000 2.094 176 R HA -0.278 4.063 4.340 0.000 0.000 0.239 176 R C 2.230 178.502 176.300 -0.046 0.000 1.137 176 R CA 1.991 57.996 56.100 -0.157 0.000 0.943 176 R CB -0.509 29.568 30.300 -0.371 0.000 0.850 176 R HN 0.450 nan 8.270 nan 0.000 0.433 177 E N 0.009 120.185 120.200 -0.039 0.000 2.114 177 E HA -0.175 4.175 4.350 0.000 0.000 0.199 177 E C 1.667 178.285 176.600 0.031 0.000 1.008 177 E CA 2.501 58.906 56.400 0.009 0.000 0.810 177 E CB -0.369 29.343 29.700 0.019 0.000 0.739 177 E HN 0.483 nan 8.360 nan 0.000 0.456 178 T N 0.530 115.113 114.554 0.048 0.000 2.788 178 T HA -0.086 4.264 4.350 0.000 0.000 0.268 178 T C 1.820 176.552 174.700 0.053 0.000 1.044 178 T CA 1.387 63.532 62.100 0.074 0.000 1.139 178 T CB -0.194 68.751 68.868 0.127 0.000 0.867 178 T HN 0.144 nan 8.240 nan 0.000 0.454 179 L N 0.047 121.278 121.223 0.013 0.000 2.109 179 L HA 0.050 4.390 4.340 0.000 0.000 0.207 179 L C 2.169 179.034 176.870 -0.009 0.000 1.086 179 L CA 0.509 55.330 54.840 -0.032 0.000 0.760 179 L CB -0.536 41.475 42.059 -0.079 0.000 0.910 179 L HN 0.179 nan 8.230 nan 0.000 0.437 180 L N -0.341 120.888 121.223 0.010 0.000 2.362 180 L HA -0.081 4.259 4.340 0.000 0.000 0.219 180 L C 1.151 178.033 176.870 0.019 0.000 1.134 180 L CA 1.148 55.999 54.840 0.018 0.000 0.807 180 L CB -0.779 41.298 42.059 0.030 0.000 0.927 180 L HN 0.221 nan 8.230 nan 0.000 0.447 181 D N -0.622 119.794 120.400 0.026 0.000 2.389 181 D HA 0.004 4.644 4.640 0.000 0.000 0.247 181 D C 1.268 177.585 176.300 0.030 0.000 1.128 181 D CA 0.618 54.637 54.000 0.031 0.000 0.884 181 D CB 1.733 42.558 40.800 0.042 0.000 1.194 181 D HN 0.166 nan 8.370 nan 0.000 0.441 182 G N 3.686 112.501 108.800 0.026 0.000 2.509 182 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 182 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 182 G C 1.068 175.987 174.900 0.032 0.000 1.124 182 G CA 0.301 45.416 45.100 0.025 0.000 0.776 182 G HN 0.545 nan 8.290 nan 0.000 0.547 183 D N 0.320 120.744 120.400 0.040 0.000 2.083 183 D HA -0.082 4.558 4.640 0.000 0.000 0.199 183 D C 1.578 177.916 176.300 0.064 0.000 0.980 183 D CA 0.107 54.134 54.000 0.046 0.000 0.851 183 D CB -0.342 40.486 40.800 0.046 0.000 0.997 183 D HN 0.256 nan 8.370 nan 0.000 0.449 184 I N 2.025 122.649 120.570 0.090 0.000 2.907 184 I HA -0.291 3.879 4.170 0.000 0.000 0.201 184 I C -0.475 175.735 176.117 0.155 0.000 0.920 184 I CA 0.541 61.932 61.300 0.151 0.000 2.606 184 I CB 0.373 38.475 38.000 0.170 0.000 0.713 184 I HN 0.111 nan 8.210 nan 0.000 0.360 185 E N 8.315 128.621 120.200 0.177 0.000 1.858 185 E HA 0.211 4.562 4.350 0.000 0.000 0.267 185 E C -0.000 176.734 176.600 0.224 0.000 1.215 185 E CA -0.316 56.167 56.400 0.139 0.000 0.952 185 E CB 0.308 30.049 29.700 0.068 0.000 1.058 185 E HN 0.475 nan 8.360 nan 0.000 0.407 186 L N 0.000 121.316 121.223 0.155 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.915 54.840 0.125 0.000 0.813 186 L CB 0.000 42.084 42.059 0.042 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502