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 2qa4_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 0.000 177.343 177.584 -0.402 0.000 1.274 1 A CA 0.000 51.751 52.037 -0.477 0.000 0.836 1 A CB 0.000 18.702 19.000 -0.497 0.000 0.831 2 T N 0.491 114.700 114.554 -0.575 0.000 2.542 2 T HA 0.347 4.698 4.350 0.000 0.000 0.257 2 T C 1.273 175.914 174.700 -0.099 0.000 1.111 2 T CA 1.672 63.624 62.100 -0.247 0.000 1.203 2 T CB -0.605 68.181 68.868 -0.136 0.000 0.866 2 T HN 1.116 nan 8.240 nan 0.000 0.399 3 G N 0.263 109.053 108.800 -0.016 0.000 3.251 3 G HA2 0.516 4.476 3.960 0.000 0.000 0.248 3 G HA3 0.516 4.476 3.960 0.000 0.000 0.248 3 G C -2.149 172.788 174.900 0.062 0.000 1.320 3 G CA -0.812 44.304 45.100 0.026 0.000 0.982 3 G HN 0.140 nan 8.290 nan 0.000 0.575 4 P HA 0.183 nan 4.420 nan 0.000 0.235 4 P C 1.368 178.708 177.300 0.068 0.000 1.177 4 P CA 0.339 63.471 63.100 0.054 0.000 0.785 4 P CB 0.482 32.201 31.700 0.032 0.000 0.885 5 R N -1.422 119.127 120.500 0.081 0.000 2.334 5 R HA 0.098 4.438 4.340 0.000 0.000 0.216 5 R C -0.059 176.295 176.300 0.089 0.000 0.905 5 R CA -0.334 55.805 56.100 0.066 0.000 1.064 5 R CB -0.153 30.176 30.300 0.049 0.000 1.046 5 R HN 0.138 nan 8.270 nan 0.000 0.508 6 Y N 1.603 121.904 120.300 0.001 0.000 2.335 6 Y HA 0.120 4.670 4.550 0.000 0.000 0.331 6 Y C -0.361 175.541 175.900 0.002 0.000 1.094 6 Y CA -0.476 57.626 58.100 0.003 0.000 1.253 6 Y CB 0.679 39.141 38.460 0.003 0.000 1.203 6 Y HN -0.255 nan 8.280 nan 0.000 0.508 7 K N 5.139 125.293 120.400 -0.410 0.000 2.253 7 K HA 0.388 4.708 4.320 0.000 0.000 0.277 7 K C -1.829 174.617 176.600 -0.257 0.000 1.053 7 K CA -0.449 55.690 56.287 -0.247 0.000 0.892 7 K CB 0.686 33.060 32.500 -0.210 0.000 1.102 7 K HN 0.491 nan 8.250 nan 0.000 0.469 8 V N 8.073 127.992 119.914 0.009 0.000 2.385 8 V HA 0.280 4.400 4.120 0.000 0.000 0.269 8 V C -1.878 174.234 176.094 0.030 0.000 1.043 8 V CA -1.773 60.585 62.300 0.097 0.000 0.906 8 V CB 0.800 32.710 31.823 0.144 0.000 0.995 8 V HN 0.842 nan 8.190 nan 0.000 0.467 9 P HA 0.065 nan 4.420 nan 0.000 0.269 9 P C 0.294 177.619 177.300 0.042 0.000 1.211 9 P CA 0.049 63.165 63.100 0.025 0.000 0.781 9 P CB 0.362 32.088 31.700 0.043 0.000 0.877 10 M N 1.479 121.105 119.600 0.043 0.000 2.252 10 M HA -0.035 4.445 4.480 0.000 0.000 0.321 10 M C 1.989 178.353 176.300 0.106 0.000 1.070 10 M CA 0.617 55.951 55.300 0.057 0.000 1.143 10 M CB 0.142 32.763 32.600 0.036 0.000 1.498 10 M HN 0.433 nan 8.290 nan 0.000 0.445 11 R N 1.595 122.154 120.500 0.098 0.000 2.113 11 R HA -0.138 4.202 4.340 0.000 0.000 0.231 11 R C 1.536 177.899 176.300 0.105 0.000 1.129 11 R CA 1.977 58.131 56.100 0.090 0.000 0.915 11 R CB -0.078 30.266 30.300 0.073 0.000 0.837 11 R HN 0.587 nan 8.270 nan 0.000 0.430 12 R N 0.046 120.633 120.500 0.145 0.000 2.366 12 R HA -0.088 4.252 4.340 0.000 0.000 0.201 12 R C 1.751 178.073 176.300 0.038 0.000 1.057 12 R CA 0.445 56.584 56.100 0.065 0.000 1.086 12 R CB -0.030 30.270 30.300 -0.001 0.000 0.914 12 R HN 0.108 nan 8.270 nan 0.000 0.476 13 R N 0.776 121.351 120.500 0.125 0.000 2.221 13 R HA 0.114 4.454 4.340 0.000 0.000 0.195 13 R C 1.731 178.071 176.300 0.066 0.000 0.956 13 R CA 0.695 56.857 56.100 0.104 0.000 1.064 13 R CB 0.168 30.583 30.300 0.191 0.000 1.049 13 R HN 0.004 nan 8.270 nan 0.000 0.534 14 R N 0.692 121.232 120.500 0.068 0.000 2.070 14 R HA -0.076 4.265 4.340 0.000 0.000 0.232 14 R C 1.736 178.058 176.300 0.037 0.000 1.138 14 R CA 1.969 58.101 56.100 0.053 0.000 0.936 14 R CB -0.403 29.930 30.300 0.054 0.000 0.839 14 R HN 0.326 nan 8.270 nan 0.000 0.429 15 E N 0.694 120.912 120.200 0.031 0.000 2.463 15 E HA -0.031 4.319 4.350 0.000 0.000 0.201 15 E C 0.207 176.810 176.600 0.005 0.000 1.045 15 E CA 0.396 56.806 56.400 0.017 0.000 0.872 15 E CB -0.045 29.662 29.700 0.012 0.000 0.797 15 E HN 0.403 nan 8.360 nan 0.000 0.538 16 A N 1.260 124.083 122.820 0.006 0.000 2.251 16 A HA -0.288 4.032 4.320 0.000 0.000 0.283 16 A C 0.838 178.404 177.584 -0.030 0.000 1.415 16 A CA 1.209 53.241 52.037 -0.007 0.000 0.742 16 A CB -1.343 17.659 19.000 0.003 0.000 1.151 16 A HN 0.426 nan 8.150 nan 0.000 0.354 17 R N -1.027 119.437 120.500 -0.060 0.000 2.568 17 R HA 0.148 4.488 4.340 0.000 0.000 0.254 17 R C -0.271 175.947 176.300 -0.136 0.000 0.925 17 R CA 0.841 56.894 56.100 -0.078 0.000 1.025 17 R CB 0.901 31.164 30.300 -0.062 0.000 1.428 17 R HN 0.508 nan 8.270 nan 0.000 0.573 18 T N 0.652 115.071 114.554 -0.226 0.000 2.949 18 T HA 0.108 4.458 4.350 0.000 0.000 0.300 18 T C -1.361 173.119 174.700 -0.366 0.000 0.988 18 T CA -0.642 61.237 62.100 -0.368 0.000 0.993 18 T CB 2.258 70.723 68.868 -0.671 0.000 0.984 18 T HN -0.031 nan 8.240 nan 0.000 0.442 19 D N 2.568 122.854 120.400 -0.191 0.000 2.435 19 D HA 0.091 4.732 4.640 0.000 0.000 0.230 19 D C 0.372 176.656 176.300 -0.026 0.000 1.215 19 D CA -0.132 53.832 54.000 -0.060 0.000 0.947 19 D CB 0.349 41.148 40.800 -0.003 0.000 1.048 19 D HN 0.615 nan 8.370 nan 0.000 0.512 20 Y N 1.591 121.900 120.300 0.016 0.000 2.256 20 Y HA -0.230 4.320 4.550 0.000 0.000 0.288 20 Y C 2.473 178.346 175.900 -0.043 0.000 1.155 20 Y CA 0.802 58.884 58.100 -0.030 0.000 1.203 20 Y CB 0.088 38.504 38.460 -0.074 0.000 0.980 20 Y HN 0.601 nan 8.280 nan 0.000 0.530 21 H N -0.349 118.810 119.070 0.147 0.000 2.389 21 H HA -0.181 4.375 4.556 0.000 0.000 0.299 21 H C 2.137 177.501 175.328 0.060 0.000 1.081 21 H CA 1.710 57.809 56.048 0.084 0.000 1.345 21 H CB -0.034 29.762 29.762 0.056 0.000 1.393 21 H HN 0.460 nan 8.280 nan 0.000 0.520 22 Q N 0.822 120.722 119.800 0.167 0.000 2.137 22 Q HA -0.088 4.252 4.340 0.000 0.000 0.198 22 Q C 2.397 178.439 176.000 0.068 0.000 0.960 22 Q CA 0.473 56.332 55.803 0.093 0.000 0.847 22 Q CB 0.186 28.958 28.738 0.056 0.000 0.915 22 Q HN 0.270 nan 8.270 nan 0.000 0.448 23 R N 0.230 120.770 120.500 0.066 0.000 2.120 23 R HA -0.138 4.202 4.340 0.000 0.000 0.234 23 R C 2.186 178.529 176.300 0.072 0.000 1.123 23 R CA 0.852 56.986 56.100 0.057 0.000 0.975 23 R CB -0.104 30.232 30.300 0.061 0.000 0.866 23 R HN 0.272 nan 8.270 nan 0.000 0.446 24 L N 0.753 122.025 121.223 0.081 0.000 2.217 24 L HA -0.025 4.315 4.340 0.000 0.000 0.211 24 L C 1.873 178.772 176.870 0.049 0.000 1.107 24 L CA 1.624 56.498 54.840 0.055 0.000 0.783 24 L CB -0.192 41.886 42.059 0.033 0.000 0.919 24 L HN -0.008 nan 8.230 nan 0.000 0.442 25 R N -1.806 118.729 120.500 0.058 0.000 2.173 25 R HA 0.053 4.393 4.340 0.000 0.000 0.208 25 R C 1.874 178.197 176.300 0.038 0.000 1.035 25 R CA 0.403 56.532 56.100 0.049 0.000 1.004 25 R CB -0.083 30.251 30.300 0.057 0.000 0.917 25 R HN 0.206 nan 8.270 nan 0.000 0.462 26 L N 0.447 121.692 121.223 0.037 0.000 2.005 26 L HA -0.088 4.252 4.340 0.000 0.000 0.207 26 L C 1.959 178.844 176.870 0.025 0.000 1.072 26 L CA 1.707 56.564 54.840 0.029 0.000 0.744 26 L CB -1.029 41.045 42.059 0.025 0.000 0.895 26 L HN 0.215 nan 8.230 nan 0.000 0.433 27 L N -0.648 120.592 121.223 0.027 0.000 2.349 27 L HA -0.221 4.119 4.340 0.000 0.000 0.220 27 L C 2.347 179.228 176.870 0.018 0.000 1.130 27 L CA 0.788 55.641 54.840 0.022 0.000 0.791 27 L CB -0.491 41.583 42.059 0.025 0.000 0.918 27 L HN 0.311 nan 8.230 nan 0.000 0.444 28 K N -0.049 120.363 120.400 0.020 0.000 2.280 28 K HA -0.125 4.195 4.320 0.000 0.000 0.202 28 K C 2.269 178.877 176.600 0.013 0.000 1.047 28 K CA 1.486 57.783 56.287 0.016 0.000 0.942 28 K CB -0.071 32.440 32.500 0.019 0.000 0.739 28 K HN 0.401 nan 8.250 nan 0.000 0.457 29 S N -0.320 115.388 115.700 0.013 0.000 2.481 29 S HA -0.017 4.453 4.470 0.000 0.000 0.231 29 S C 1.542 176.147 174.600 0.008 0.000 0.996 29 S CA 0.684 58.890 58.200 0.010 0.000 0.942 29 S CB -0.203 63.004 63.200 0.012 0.000 0.768 29 S HN 0.416 nan 8.310 nan 0.000 0.520 30 G N 1.008 109.813 108.800 0.009 0.000 2.168 30 G HA2 -0.286 3.675 3.960 0.000 0.000 0.257 30 G HA3 -0.286 3.675 3.960 0.000 0.000 0.257 30 G C -0.057 174.847 174.900 0.007 0.000 0.997 30 G CA 0.740 45.845 45.100 0.007 0.000 0.708 30 G HN 0.645 nan 8.290 nan 0.000 0.520 31 K N -0.149 120.256 120.400 0.008 0.000 2.258 31 K HA 0.582 4.902 4.320 0.000 0.000 0.236 31 K C -2.514 174.090 176.600 0.007 0.000 1.008 31 K CA -2.233 54.058 56.287 0.007 0.000 0.869 31 K CB 1.350 33.855 32.500 0.008 0.000 1.171 31 K HN -0.054 nan 8.250 nan 0.000 0.447 32 P HA 0.131 nan 4.420 nan 0.000 0.272 32 P C -0.965 176.338 177.300 0.005 0.000 1.230 32 P CA -0.178 62.925 63.100 0.004 0.000 0.788 32 P CB 0.587 32.288 31.700 0.001 0.000 0.949 33 R N 1.148 121.650 120.500 0.003 0.000 2.407 33 R HA 0.485 4.826 4.340 0.000 0.000 0.303 33 R C -0.773 175.525 176.300 -0.003 0.000 0.981 33 R CA -0.988 55.113 56.100 0.003 0.000 0.905 33 R CB 0.884 31.185 30.300 0.002 0.000 1.099 33 R HN 0.325 nan 8.270 nan 0.000 0.459 34 L N 4.265 125.486 121.223 -0.004 0.000 2.287 34 L HA 0.244 4.584 4.340 0.000 0.000 0.280 34 L C -0.882 175.977 176.870 -0.017 0.000 1.055 34 L CA -0.377 54.456 54.840 -0.012 0.000 0.863 34 L CB 1.355 43.408 42.059 -0.011 0.000 1.245 34 L HN 0.318 nan 8.230 nan 0.000 0.432 35 V N 5.511 125.413 119.914 -0.020 0.000 2.390 35 V HA 0.316 4.436 4.120 0.000 0.000 0.260 35 V C 0.933 177.006 176.094 -0.035 0.000 1.043 35 V CA 0.134 62.419 62.300 -0.025 0.000 1.047 35 V CB 0.229 32.040 31.823 -0.020 0.000 1.066 35 V HN 0.876 nan 8.190 nan 0.000 0.481 36 A N 7.895 130.687 122.820 -0.046 0.000 2.366 36 A HA 0.711 5.031 4.320 0.000 0.000 0.322 36 A C 0.135 177.679 177.584 -0.066 0.000 1.397 36 A CA -0.614 51.386 52.037 -0.062 0.000 0.984 36 A CB 0.016 18.968 19.000 -0.080 0.000 1.149 36 A HN 0.651 nan 8.150 nan 0.000 0.540 37 R N 1.735 122.202 120.500 -0.055 0.000 2.803 37 R HA 0.659 4.999 4.340 0.000 0.000 0.276 37 R C -0.533 175.739 176.300 -0.048 0.000 0.978 37 R CA -0.472 55.600 56.100 -0.047 0.000 0.939 37 R CB 1.845 32.128 30.300 -0.027 0.000 1.179 37 R HN 0.794 nan 8.270 nan 0.000 0.472 38 K N -0.262 120.117 120.400 -0.035 0.000 2.261 38 K HA 0.674 4.994 4.320 0.000 0.000 0.242 38 K C -0.475 176.130 176.600 0.008 0.000 1.083 38 K CA -0.836 55.437 56.287 -0.023 0.000 0.880 38 K CB 1.874 34.359 32.500 -0.025 0.000 1.353 38 K HN 0.485 nan 8.250 nan 0.000 0.486 39 S N -1.085 114.633 115.700 0.030 0.000 2.625 39 S HA 0.237 4.707 4.470 0.000 0.000 0.271 39 S C -0.218 174.409 174.600 0.045 0.000 1.161 39 S CA -0.730 57.507 58.200 0.062 0.000 0.820 39 S CB 1.196 64.480 63.200 0.140 0.000 1.137 39 S HN 0.639 nan 8.310 nan 0.000 0.470 40 N N 1.139 119.867 118.700 0.046 0.000 2.166 40 N HA 0.003 4.743 4.740 0.000 0.000 0.186 40 N C 0.909 176.420 175.510 0.003 0.000 1.019 40 N CA 1.177 54.242 53.050 0.025 0.000 0.856 40 N CB -0.106 38.397 38.487 0.027 0.000 0.993 40 N HN 0.525 nan 8.380 nan 0.000 0.426 41 K N -0.835 119.569 120.400 0.006 0.000 2.355 41 K HA 0.136 4.456 4.320 0.000 0.000 0.198 41 K C 0.035 176.418 176.600 -0.362 0.000 1.039 41 K CA 0.120 56.328 56.287 -0.132 0.000 1.075 41 K CB 0.698 33.131 32.500 -0.111 0.000 0.870 41 K HN 0.213 nan 8.250 nan 0.000 0.540 42 H N -1.401 117.669 119.070 -0.000 0.000 2.960 42 H HA 0.442 4.998 4.556 0.000 0.000 0.303 42 H C -1.179 174.076 175.328 -0.120 0.000 1.412 42 H CA -0.818 55.190 56.048 -0.067 0.000 1.227 42 H CB 2.101 31.809 29.762 -0.090 0.000 1.912 42 H HN -0.333 nan 8.280 nan 0.000 0.583 43 V N 1.251 121.121 119.914 -0.073 0.000 2.737 43 V HA 0.220 4.341 4.120 0.000 0.000 0.298 43 V C -0.506 175.442 176.094 -0.245 0.000 1.163 43 V CA -0.639 61.588 62.300 -0.122 0.000 0.925 43 V CB 2.784 34.563 31.823 -0.073 0.000 1.037 43 V HN 0.650 nan 8.190 nan 0.000 0.433 44 R N 3.695 124.083 120.500 -0.186 0.000 2.787 44 R HA 0.927 5.267 4.340 0.000 0.000 0.271 44 R C -0.708 175.553 176.300 -0.065 0.000 0.993 44 R CA -0.177 55.843 56.100 -0.133 0.000 0.993 44 R CB 2.070 32.363 30.300 -0.012 0.000 1.155 44 R HN 0.867 nan 8.270 nan 0.000 0.486 45 A N 3.483 126.280 122.820 -0.039 0.000 2.530 45 A HA 0.323 4.643 4.320 0.000 0.000 0.279 45 A C -1.302 176.269 177.584 -0.020 0.000 1.109 45 A CA -0.734 51.281 52.037 -0.038 0.000 0.763 45 A CB 1.317 20.283 19.000 -0.057 0.000 1.257 45 A HN 0.765 nan 8.150 nan 0.000 0.424 46 Q N 0.838 120.629 119.800 -0.015 0.000 2.240 46 Q HA 0.739 5.079 4.340 0.000 0.000 0.260 46 Q C -1.063 174.929 176.000 -0.013 0.000 1.018 46 Q CA -0.797 55.001 55.803 -0.008 0.000 0.898 46 Q CB 2.370 31.107 28.738 -0.002 0.000 1.301 46 Q HN 0.670 nan 8.270 nan 0.000 0.469 47 L N 1.704 122.921 121.223 -0.009 0.000 2.454 47 L HA 0.375 4.715 4.340 0.000 0.000 0.258 47 L C -1.228 175.639 176.870 -0.005 0.000 1.025 47 L CA -0.655 54.179 54.840 -0.009 0.000 0.901 47 L CB 1.568 43.620 42.059 -0.011 0.000 1.210 47 L HN 0.328 nan 8.230 nan 0.000 0.457 48 V N 1.429 121.341 119.914 -0.003 0.000 2.461 48 V HA 0.314 4.434 4.120 0.000 0.000 0.275 48 V C 0.560 176.655 176.094 0.002 0.000 1.047 48 V CA -0.032 62.268 62.300 0.000 0.000 0.955 48 V CB 1.509 33.332 31.823 0.000 0.000 0.988 48 V HN 0.608 nan 8.190 nan 0.000 0.471 49 T N 4.778 119.334 114.554 0.003 0.000 2.945 49 T HA 0.585 4.935 4.350 0.000 0.000 0.286 49 T C -0.459 174.245 174.700 0.007 0.000 1.025 49 T CA -0.560 61.543 62.100 0.004 0.000 1.039 49 T CB 1.178 70.048 68.868 0.003 0.000 1.068 49 T HN 0.382 nan 8.240 nan 0.000 0.497 50 L N 2.696 123.924 121.223 0.008 0.000 2.439 50 L HA 0.638 4.978 4.340 0.000 0.000 0.269 50 L C 0.672 177.546 176.870 0.008 0.000 1.179 50 L CA 0.825 55.670 54.840 0.010 0.000 0.828 50 L CB 0.611 42.676 42.059 0.010 0.000 1.106 50 L HN 0.836 nan 8.230 nan 0.000 0.467 51 G N 2.900 111.705 108.800 0.009 0.000 2.704 51 G HA2 0.515 4.475 3.960 0.000 0.000 0.293 51 G HA3 0.515 4.475 3.960 0.000 0.000 0.293 51 G C -2.358 172.546 174.900 0.006 0.000 1.421 51 G CA -0.602 44.502 45.100 0.006 0.000 0.870 51 G HN 0.473 nan 8.290 nan 0.000 0.492 52 P HA -0.112 nan 4.420 nan 0.000 0.213 52 P C 1.116 178.418 177.300 0.003 0.000 1.176 52 P CA 1.202 64.303 63.100 0.002 0.000 0.919 52 P CB 0.263 31.964 31.700 0.002 0.000 0.791 53 N N -0.988 117.715 118.700 0.004 0.000 2.235 53 N HA 0.261 5.001 4.740 0.000 0.000 0.209 53 N C 0.627 176.142 175.510 0.009 0.000 1.122 53 N CA 0.548 53.602 53.050 0.005 0.000 0.845 53 N CB 0.978 39.467 38.487 0.004 0.000 1.004 53 N HN 0.197 nan 8.380 nan 0.000 0.499 54 G N 0.694 109.501 108.800 0.011 0.000 2.339 54 G HA2 -0.130 3.830 3.960 0.000 0.000 0.381 54 G HA3 -0.130 3.830 3.960 0.000 0.000 0.381 54 G C -1.843 173.066 174.900 0.014 0.000 1.400 54 G CA -0.974 44.136 45.100 0.016 0.000 1.002 54 G HN -0.036 nan 8.290 nan 0.000 0.633 55 D N 0.933 121.343 120.400 0.017 0.000 2.520 55 D HA 0.283 4.923 4.640 0.000 0.000 0.243 55 D C -0.270 176.035 176.300 0.008 0.000 1.160 55 D CA 0.741 54.748 54.000 0.013 0.000 0.877 55 D CB 0.783 41.591 40.800 0.013 0.000 1.150 55 D HN 0.262 nan 8.370 nan 0.000 0.494 56 D N 1.614 122.018 120.400 0.006 0.000 2.396 56 D HA 0.126 4.766 4.640 0.000 0.000 0.225 56 D C -0.133 176.169 176.300 0.003 0.000 1.121 56 D CA -0.242 53.760 54.000 0.004 0.000 0.853 56 D CB 0.710 41.512 40.800 0.003 0.000 1.043 56 D HN 0.038 nan 8.370 nan 0.000 0.500 57 T N 3.219 117.775 114.554 0.002 0.000 2.814 57 T HA 0.096 4.446 4.350 0.000 0.000 0.297 57 T C 1.464 176.165 174.700 0.000 0.000 0.956 57 T CA -0.407 61.694 62.100 0.001 0.000 1.123 57 T CB 1.012 69.881 68.868 0.001 0.000 0.902 57 T HN 0.091 nan 8.240 nan 0.000 0.528 58 L N 2.654 123.877 121.223 -0.001 0.000 2.115 58 L HA 0.462 4.802 4.340 0.000 0.000 0.200 58 L C 1.277 178.146 176.870 -0.001 0.000 1.094 58 L CA 1.023 55.862 54.840 -0.001 0.000 0.769 58 L CB -0.608 41.450 42.059 -0.002 0.000 0.931 58 L HN 0.736 nan 8.230 nan 0.000 0.455 59 A N -1.216 121.602 122.820 -0.003 0.000 2.374 59 A HA 0.721 5.041 4.320 0.000 0.000 0.305 59 A C -0.360 177.222 177.584 -0.004 0.000 1.053 59 A CA -0.121 51.913 52.037 -0.004 0.000 0.726 59 A CB 1.291 20.286 19.000 -0.008 0.000 1.229 59 A HN 0.216 nan 8.150 nan 0.000 0.431 60 S N 0.456 116.157 115.700 0.003 0.000 2.810 60 S HA 0.975 5.445 4.470 0.000 0.000 0.315 60 S C -0.406 174.201 174.600 0.013 0.000 1.138 60 S CA -0.280 57.924 58.200 0.007 0.000 0.889 60 S CB 1.866 65.077 63.200 0.019 0.000 1.236 60 S HN 2.435 nan 8.310 nan 0.000 0.548 61 A N 0.652 123.486 122.820 0.024 0.000 2.530 61 A HA 0.598 4.918 4.320 0.000 0.000 0.297 61 A C -1.341 176.279 177.584 0.061 0.000 1.059 61 A CA -0.544 51.513 52.037 0.033 0.000 0.782 61 A CB 0.642 19.631 19.000 -0.019 0.000 1.301 61 A HN 0.895 nan 8.150 nan 0.000 0.394 62 H N 1.759 120.824 119.070 -0.007 0.000 2.533 62 H HA 0.449 5.006 4.556 0.000 0.000 0.343 62 H C 1.283 176.624 175.328 0.022 0.000 1.160 62 H CA 0.345 56.389 56.048 -0.007 0.000 1.218 62 H CB 2.233 31.974 29.762 -0.036 0.000 1.566 62 H HN 0.777 nan 8.280 nan 0.000 0.522 63 S N 1.512 117.120 115.700 -0.153 0.000 2.481 63 S HA -0.161 4.309 4.470 0.000 0.000 0.231 63 S C 1.885 176.617 174.600 0.220 0.000 0.996 63 S CA 0.984 59.188 58.200 0.007 0.000 0.942 63 S CB -0.185 63.007 63.200 -0.014 0.000 0.768 63 S HN 0.603 nan 8.310 nan 0.000 0.520 64 S N 3.007 118.952 115.700 0.408 0.000 2.377 64 S HA -0.108 4.362 4.470 0.000 0.000 0.223 64 S C 1.175 175.918 174.600 0.239 0.000 1.030 64 S CA 0.735 59.166 58.200 0.385 0.000 0.970 64 S CB -1.019 62.355 63.200 0.290 0.000 0.830 64 S HN 0.719 nan 8.310 nan 0.000 0.473 65 D N 0.790 121.312 120.400 0.204 0.000 2.395 65 D HA 0.154 4.794 4.640 0.000 0.000 0.250 65 D C 1.059 177.509 176.300 0.250 0.000 1.203 65 D CA -0.099 53.997 54.000 0.160 0.000 0.872 65 D CB 0.031 40.902 40.800 0.119 0.000 0.941 65 D HN 0.367 nan 8.370 nan 0.000 0.504 66 L N -0.285 121.081 121.223 0.238 0.000 2.515 66 L HA 0.426 4.766 4.340 0.000 0.000 0.223 66 L C 2.128 179.206 176.870 0.347 0.000 1.079 66 L CA 0.601 55.599 54.840 0.263 0.000 0.857 66 L CB -0.349 41.693 42.059 -0.028 0.000 1.050 66 L HN 0.136 nan 8.230 nan 0.000 0.476 67 A N -0.774 122.223 122.820 0.295 0.000 1.972 67 A HA -0.231 4.089 4.320 0.000 0.000 0.219 67 A C 2.161 179.835 177.584 0.150 0.000 1.169 67 A CA 1.549 53.750 52.037 0.273 0.000 0.635 67 A CB -0.600 18.521 19.000 0.201 0.000 0.810 67 A HN 0.538 nan 8.150 nan 0.000 0.446 68 E N -1.645 118.575 120.200 0.035 0.000 2.455 68 E HA -0.201 4.149 4.350 0.000 0.000 0.202 68 E C 0.476 176.828 176.600 -0.415 0.000 1.045 68 E CA 1.023 57.289 56.400 -0.224 0.000 0.872 68 E CB -0.107 29.368 29.700 -0.375 0.000 0.792 68 E HN 0.847 nan 8.360 nan 0.000 0.542 69 Y N -2.149 118.209 120.300 0.097 0.000 2.500 69 Y HA 0.332 4.882 4.550 0.000 0.000 0.246 69 Y C 1.324 177.308 175.900 0.139 0.000 1.146 69 Y CA 0.161 58.318 58.100 0.095 0.000 1.230 69 Y CB 1.857 40.357 38.460 0.068 0.000 1.214 69 Y HN 0.116 nan 8.280 nan 0.000 0.526 70 G N -1.460 107.514 108.800 0.291 0.000 2.273 70 G HA2 -0.215 3.745 3.960 0.000 0.000 0.162 70 G HA3 -0.215 3.745 3.960 0.000 0.000 0.162 70 G C -0.277 174.893 174.900 0.449 0.000 1.006 70 G CA -0.714 44.576 45.100 0.317 0.000 0.704 70 G HN 0.272 nan 8.290 nan 0.000 0.487 71 W N 1.812 123.190 121.300 0.129 0.000 2.368 71 W HA 0.539 5.199 4.660 0.000 0.000 0.316 71 W C 0.487 177.035 176.519 0.049 0.000 1.375 71 W CA 0.275 57.616 57.345 -0.007 0.000 1.261 71 W CB 0.774 30.203 29.460 -0.051 0.000 1.298 71 W HN 0.285 nan 8.180 nan 0.000 0.539 72 E N 3.494 123.484 120.200 -0.350 0.000 2.539 72 E HA 0.174 4.525 4.350 0.000 0.000 0.215 72 E C 0.477 176.263 176.600 -1.357 0.000 0.965 72 E CA -0.031 56.005 56.400 -0.608 0.000 1.019 72 E CB 0.652 30.152 29.700 -0.333 0.000 1.059 72 E HN 0.401 nan 8.360 nan 0.000 0.496 73 A N 1.618 123.354 122.820 -1.808 0.000 2.242 73 A HA 0.531 4.851 4.320 0.000 0.000 0.304 73 A C -2.426 174.773 177.584 -0.642 0.000 1.100 73 A CA -1.268 49.953 52.037 -1.361 0.000 0.860 73 A CB 0.046 18.432 19.000 -1.023 0.000 1.168 73 A HN -0.048 nan 8.150 nan 0.000 0.503 74 P HA 0.098 nan 4.420 nan 0.000 0.269 74 P C 0.604 177.995 177.300 0.152 0.000 1.217 74 P CA 0.640 63.649 63.100 -0.152 0.000 0.783 74 P CB 0.478 32.047 31.700 -0.218 0.000 0.898 75 T N -2.831 111.746 114.554 0.038 0.000 3.092 75 T HA 0.235 4.586 4.350 0.000 0.000 0.258 75 T C 1.200 175.868 174.700 -0.052 0.000 1.031 75 T CA 0.102 62.237 62.100 0.058 0.000 0.925 75 T CB -0.446 68.397 68.868 -0.042 0.000 1.036 75 T HN 0.409 nan 8.240 nan 0.000 0.544 76 G N 2.049 110.821 108.800 -0.047 0.000 3.707 76 G HA2 0.351 4.312 3.960 0.000 0.000 0.286 76 G HA3 0.351 4.312 3.960 0.000 0.000 0.286 76 G C 0.103 175.028 174.900 0.041 0.000 1.112 76 G CA -0.656 44.427 45.100 -0.028 0.000 0.861 76 G HN 0.624 nan 8.290 nan 0.000 0.534 77 N N -1.374 117.382 118.700 0.093 0.000 3.061 77 N HA 0.392 5.132 4.740 0.000 0.000 0.346 77 N C 1.327 176.917 175.510 0.133 0.000 1.392 77 N CA -0.935 52.199 53.050 0.139 0.000 0.762 77 N CB 0.460 39.066 38.487 0.198 0.000 1.367 77 N HN -0.234 nan 8.380 nan 0.000 0.607 78 M N -0.972 118.729 119.600 0.169 0.000 2.160 78 M HA 0.091 4.572 4.480 0.000 0.000 0.264 78 M C -0.924 175.460 176.300 0.140 0.000 1.073 78 M CA 1.262 56.647 55.300 0.141 0.000 1.142 78 M CB -2.128 30.560 32.600 0.148 0.000 1.358 78 M HN 0.414 nan 8.290 nan 0.000 0.422 79 P HA -0.078 nan 4.420 nan 0.000 0.216 79 P C 1.870 179.275 177.300 0.175 0.000 1.153 79 P CA 1.426 64.641 63.100 0.190 0.000 0.848 79 P CB -0.053 31.812 31.700 0.276 0.000 0.787 80 S N -0.770 114.943 115.700 0.022 0.000 2.370 80 S HA -0.202 4.268 4.470 0.000 0.000 0.226 80 S C 1.964 176.489 174.600 -0.126 0.000 1.033 80 S CA 1.554 59.595 58.200 -0.265 0.000 1.011 80 S CB -1.047 62.149 63.200 -0.006 0.000 0.852 80 S HN 0.061 nan 8.310 nan 0.000 0.457 81 A N -0.117 122.714 122.820 0.018 0.000 1.898 81 A HA -0.026 4.294 4.320 0.000 0.000 0.216 81 A C 2.017 179.648 177.584 0.079 0.000 1.181 81 A CA 1.543 53.597 52.037 0.028 0.000 0.620 81 A CB -1.157 17.871 19.000 0.048 0.000 0.819 81 A HN 0.798 nan 8.150 nan 0.000 0.442 82 Y N 0.614 120.948 120.300 0.057 0.000 2.145 82 Y HA -0.184 4.366 4.550 0.000 0.000 0.286 82 Y C 1.944 177.861 175.900 0.029 0.000 1.145 82 Y CA 1.942 60.111 58.100 0.114 0.000 1.148 82 Y CB -0.246 38.398 38.460 0.307 0.000 0.981 82 Y HN 0.217 nan 8.280 nan 0.000 0.507 83 L N -0.541 120.859 121.223 0.295 0.000 2.017 83 L HA -0.241 4.099 4.340 0.000 0.000 0.208 83 L C 2.373 179.167 176.870 -0.127 0.000 1.073 83 L CA 1.878 56.732 54.840 0.022 0.000 0.745 83 L CB -1.086 40.847 42.059 -0.210 0.000 0.894 83 L HN 0.180 nan 8.230 nan 0.000 0.432 84 T N -0.306 114.167 114.554 -0.136 0.000 2.849 84 T HA -0.132 4.219 4.350 0.000 0.000 0.270 84 T C 1.757 176.385 174.700 -0.121 0.000 1.066 84 T CA 1.276 63.299 62.100 -0.128 0.000 1.130 84 T CB -0.404 68.393 68.868 -0.118 0.000 0.864 84 T HN 0.609 nan 8.240 nan 0.000 0.481 85 G N 0.875 109.589 108.800 -0.144 0.000 2.426 85 G HA2 -0.027 3.933 3.960 0.000 0.000 0.214 85 G HA3 -0.027 3.933 3.960 0.000 0.000 0.214 85 G C 1.430 176.206 174.900 -0.207 0.000 1.156 85 G CA 0.185 45.182 45.100 -0.171 0.000 0.802 85 G HN 0.408 nan 8.290 nan 0.000 0.534 86 L N 0.292 121.357 121.223 -0.264 0.000 2.093 86 L HA 0.172 4.512 4.340 0.000 0.000 0.208 86 L C 2.450 179.225 176.870 -0.159 0.000 1.085 86 L CA 1.265 55.968 54.840 -0.229 0.000 0.755 86 L CB -0.477 41.462 42.059 -0.200 0.000 0.904 86 L HN 0.183 nan 8.230 nan 0.000 0.435 87 L N -0.125 121.003 121.223 -0.159 0.000 2.056 87 L HA 0.001 4.341 4.340 0.000 0.000 0.207 87 L C 2.413 179.219 176.870 -0.108 0.000 1.078 87 L CA 1.936 56.682 54.840 -0.156 0.000 0.749 87 L CB -0.900 41.051 42.059 -0.180 0.000 0.901 87 L HN 0.240 nan 8.230 nan 0.000 0.433 88 A N -0.946 121.818 122.820 -0.093 0.000 2.121 88 A HA 0.053 4.373 4.320 0.000 0.000 0.218 88 A C 2.168 179.713 177.584 -0.064 0.000 1.154 88 A CA 1.152 53.151 52.037 -0.064 0.000 0.679 88 A CB -1.156 17.810 19.000 -0.057 0.000 0.795 88 A HN 0.533 nan 8.150 nan 0.000 0.458 89 G N -0.691 108.059 108.800 -0.084 0.000 2.539 89 G HA2 0.123 4.083 3.960 0.000 0.000 0.215 89 G HA3 0.123 4.083 3.960 0.000 0.000 0.215 89 G C 1.425 176.287 174.900 -0.063 0.000 1.141 89 G CA 0.573 45.628 45.100 -0.075 0.000 0.806 89 G HN 0.412 nan 8.290 nan 0.000 0.533 90 L N -0.305 120.875 121.223 -0.071 0.000 2.068 90 L HA 0.136 4.476 4.340 0.000 0.000 0.204 90 L C 2.968 179.812 176.870 -0.043 0.000 1.076 90 L CA 0.540 55.344 54.840 -0.060 0.000 0.753 90 L CB -0.302 41.710 42.059 -0.078 0.000 0.910 90 L HN 0.031 nan 8.230 nan 0.000 0.439 91 R N 0.220 120.694 120.500 -0.042 0.000 2.193 91 R HA -0.091 4.249 4.340 0.000 0.000 0.229 91 R C 2.333 178.622 176.300 -0.018 0.000 1.110 91 R CA 1.084 57.171 56.100 -0.022 0.000 0.988 91 R CB -0.362 29.929 30.300 -0.015 0.000 0.871 91 R HN 0.364 nan 8.270 nan 0.000 0.458 92 A N 0.726 123.531 122.820 -0.025 0.000 1.897 92 A HA -0.122 4.198 4.320 0.000 0.000 0.215 92 A C 1.968 179.541 177.584 -0.018 0.000 1.181 92 A CA 0.744 52.769 52.037 -0.021 0.000 0.620 92 A CB -0.152 18.833 19.000 -0.026 0.000 0.821 92 A HN 0.136 nan 8.150 nan 0.000 0.443 93 Q N -0.142 119.645 119.800 -0.022 0.000 2.197 93 Q HA -0.188 4.152 4.340 0.000 0.000 0.207 93 Q C 1.787 177.779 176.000 -0.012 0.000 0.984 93 Q CA 1.393 57.185 55.803 -0.018 0.000 0.869 93 Q CB -0.302 28.423 28.738 -0.022 0.000 0.906 93 Q HN 0.634 nan 8.270 nan 0.000 0.426 94 E N -0.018 120.176 120.200 -0.012 0.000 2.150 94 E HA -0.071 4.279 4.350 0.000 0.000 0.193 94 E C 1.620 178.217 176.600 -0.004 0.000 0.985 94 E CA 0.926 57.322 56.400 -0.006 0.000 0.814 94 E CB 0.017 29.714 29.700 -0.004 0.000 0.752 94 E HN 0.296 nan 8.360 nan 0.000 0.466 95 A N -0.413 122.404 122.820 -0.005 0.000 2.208 95 A HA 0.227 4.548 4.320 0.000 0.000 0.209 95 A C 1.703 179.285 177.584 -0.003 0.000 1.161 95 A CA 1.301 53.336 52.037 -0.003 0.000 0.782 95 A CB 0.013 19.011 19.000 -0.004 0.000 0.816 95 A HN 0.306 nan 8.150 nan 0.000 0.477 96 G N -1.993 106.805 108.800 -0.005 0.000 2.201 96 G HA2 -0.180 3.781 3.960 0.000 0.000 0.212 96 G HA3 -0.180 3.781 3.960 0.000 0.000 0.212 96 G C 0.186 175.083 174.900 -0.005 0.000 0.994 96 G CA -0.054 45.044 45.100 -0.004 0.000 0.644 96 G HN 0.724 nan 8.290 nan 0.000 0.508 97 V N 0.952 120.862 119.914 -0.006 0.000 2.655 97 V HA 0.371 4.491 4.120 0.000 0.000 0.300 97 V C 1.154 177.244 176.094 -0.008 0.000 1.044 97 V CA 1.158 63.454 62.300 -0.007 0.000 1.095 97 V CB 1.390 33.208 31.823 -0.008 0.000 0.952 97 V HN 0.458 nan 8.190 nan 0.000 0.485 98 E N 2.229 122.426 120.200 -0.005 0.000 2.606 98 E HA 0.175 4.525 4.350 0.000 0.000 0.224 98 E C 0.024 176.623 176.600 -0.002 0.000 0.930 98 E CA 0.008 56.405 56.400 -0.005 0.000 1.125 98 E CB 0.943 30.641 29.700 -0.003 0.000 1.123 98 E HN 0.953 nan 8.360 nan 0.000 0.522 99 E N -0.020 120.180 120.200 -0.000 0.000 2.407 99 E HA 0.784 5.134 4.350 0.000 0.000 0.279 99 E C -1.251 175.352 176.600 0.005 0.000 1.012 99 E CA -1.191 55.212 56.400 0.005 0.000 0.800 99 E CB 2.200 31.904 29.700 0.007 0.000 1.276 99 E HN 0.011 nan 8.360 nan 0.000 0.452 100 A N 0.739 123.565 122.820 0.010 0.000 2.566 100 A HA 0.619 4.939 4.320 0.000 0.000 0.290 100 A C -1.349 176.247 177.584 0.019 0.000 1.071 100 A CA -0.609 51.434 52.037 0.010 0.000 0.658 100 A CB 1.188 20.189 19.000 0.002 0.000 1.285 100 A HN 0.436 nan 8.150 nan 0.000 0.427 101 V N -0.253 119.673 119.914 0.019 0.000 3.177 101 V HA 0.742 4.863 4.120 0.000 0.000 0.319 101 V C -0.660 175.450 176.094 0.028 0.000 1.125 101 V CA -0.786 61.531 62.300 0.029 0.000 1.029 101 V CB 1.707 33.545 31.823 0.026 0.000 1.119 101 V HN 0.955 nan 8.190 nan 0.000 0.452 102 L N 1.731 122.978 121.223 0.040 0.000 2.272 102 L HA 0.580 4.921 4.340 0.000 0.000 0.289 102 L C -0.586 176.295 176.870 0.018 0.000 1.032 102 L CA 0.238 55.098 54.840 0.033 0.000 0.810 102 L CB 0.995 43.093 42.059 0.065 0.000 1.205 102 L HN 0.694 nan 8.230 nan 0.000 0.422 103 D N 5.165 125.564 120.400 -0.003 0.000 2.493 103 D HA 0.176 4.816 4.640 0.000 0.000 0.235 103 D C 1.108 177.384 176.300 -0.039 0.000 1.117 103 D CA -0.258 53.732 54.000 -0.015 0.000 0.930 103 D CB 0.499 41.289 40.800 -0.016 0.000 1.010 103 D HN 0.617 nan 8.370 nan 0.000 0.514 104 I N 0.232 120.770 120.570 -0.053 0.000 3.550 104 I HA 0.238 4.408 4.170 0.000 0.000 0.295 104 I C 1.264 177.332 176.117 -0.081 0.000 1.291 104 I CA -0.213 61.029 61.300 -0.097 0.000 1.298 104 I CB -0.598 37.308 38.000 -0.156 0.000 1.026 104 I HN 0.318 nan 8.210 nan 0.000 0.491 105 G N 2.824 111.589 108.800 -0.059 0.000 2.634 105 G HA2 -0.343 3.618 3.960 0.000 0.000 0.309 105 G HA3 -0.343 3.618 3.960 0.000 0.000 0.309 105 G C 0.226 175.093 174.900 -0.055 0.000 1.265 105 G CA 0.537 45.602 45.100 -0.058 0.000 0.998 105 G HN 0.417 nan 8.290 nan 0.000 0.551 106 L N 1.634 122.825 121.223 -0.054 0.000 2.805 106 L HA 0.287 4.627 4.340 0.000 0.000 0.237 106 L C 0.629 177.472 176.870 -0.046 0.000 1.252 106 L CA -0.149 54.665 54.840 -0.044 0.000 1.064 106 L CB -0.644 41.392 42.059 -0.040 0.000 1.361 106 L HN 0.320 nan 8.230 nan 0.000 0.474 107 N N -1.038 117.624 118.700 -0.063 0.000 2.443 107 N HA 0.262 5.002 4.740 0.000 0.000 0.295 107 N C -0.325 175.134 175.510 -0.084 0.000 1.076 107 N CA -0.361 52.641 53.050 -0.080 0.000 0.919 107 N CB 1.360 39.779 38.487 -0.115 0.000 1.176 107 N HN -0.021 nan 8.380 nan 0.000 0.487 108 S N 2.079 117.738 115.700 -0.068 0.000 2.549 108 S HA 0.102 4.572 4.470 0.000 0.000 0.279 108 S C -1.714 172.849 174.600 -0.061 0.000 1.321 108 S CA -0.786 57.389 58.200 -0.041 0.000 1.054 108 S CB 0.744 63.936 63.200 -0.015 0.000 0.899 108 S HN 0.482 nan 8.310 nan 0.000 0.497 109 P HA 0.046 nan 4.420 nan 0.000 0.259 109 P C -0.158 177.375 177.300 0.389 0.000 1.307 109 P CA 0.221 63.427 63.100 0.175 0.000 0.768 109 P CB -0.459 31.359 31.700 0.196 0.000 1.199 110 T N 2.457 117.147 114.554 0.227 0.000 2.902 110 T HA 0.087 4.437 4.350 0.000 0.000 0.301 110 T C -2.222 172.725 174.700 0.411 0.000 1.012 110 T CA -0.640 61.599 62.100 0.233 0.000 1.151 110 T CB -0.227 68.703 68.868 0.103 0.000 0.946 110 T HN 0.005 nan 8.240 nan 0.000 0.542 111 P HA 0.162 nan 4.420 nan 0.000 0.266 111 P C 1.007 178.399 177.300 0.154 0.000 1.195 111 P CA 0.738 63.898 63.100 0.100 0.000 0.768 111 P CB 0.283 31.980 31.700 -0.004 0.000 0.838 112 G N 1.426 110.320 108.800 0.156 0.000 2.168 112 G HA2 -0.261 3.699 3.960 0.000 0.000 0.263 112 G HA3 -0.261 3.699 3.960 0.000 0.000 0.263 112 G C 0.477 175.478 174.900 0.168 0.000 0.977 112 G CA 0.119 45.296 45.100 0.128 0.000 0.659 112 G HN 0.575 nan 8.290 nan 0.000 0.533 113 S N -0.337 115.549 115.700 0.310 0.000 2.584 113 S HA 0.301 4.772 4.470 0.000 0.000 0.270 113 S C 1.699 176.336 174.600 0.061 0.000 1.346 113 S CA 0.262 58.529 58.200 0.111 0.000 1.018 113 S CB 1.116 64.285 63.200 -0.052 0.000 0.899 113 S HN 0.441 nan 8.310 nan 0.000 0.542 114 K N 1.024 121.421 120.400 -0.005 0.000 2.074 114 K HA -0.155 4.165 4.320 0.000 0.000 0.209 114 K C 2.001 178.584 176.600 -0.028 0.000 1.048 114 K CA 1.665 57.955 56.287 0.005 0.000 0.926 114 K CB -0.646 31.849 32.500 -0.008 0.000 0.713 114 K HN 0.600 nan 8.250 nan 0.000 0.444 115 V N -0.679 119.148 119.914 -0.144 0.000 2.332 115 V HA -0.245 3.875 4.120 0.000 0.000 0.248 115 V C 2.017 178.035 176.094 -0.126 0.000 1.055 115 V CA 1.683 63.858 62.300 -0.208 0.000 1.038 115 V CB -1.096 30.497 31.823 -0.384 0.000 0.651 115 V HN 0.170 nan 8.190 nan 0.000 0.450 116 F N 1.107 121.063 119.950 0.010 0.000 2.293 116 F HA 0.099 4.626 4.527 0.000 0.000 0.300 116 F C 2.631 178.448 175.800 0.028 0.000 1.086 116 F CA 0.817 58.826 58.000 0.015 0.000 1.375 116 F CB -0.308 38.705 39.000 0.020 0.000 1.045 116 F HN 0.200 nan 8.300 nan 0.000 0.516 117 A N 0.389 123.335 122.820 0.210 0.000 1.970 117 A HA -0.052 4.268 4.320 0.000 0.000 0.216 117 A C 2.103 179.752 177.584 0.109 0.000 1.170 117 A CA 0.896 53.058 52.037 0.209 0.000 0.645 117 A CB -0.761 18.367 19.000 0.213 0.000 0.816 117 A HN 0.360 nan 8.150 nan 0.000 0.447 118 I N -0.525 120.067 120.570 0.037 0.000 2.179 118 I HA -0.316 3.854 4.170 0.000 0.000 0.242 118 I C 2.809 178.873 176.117 -0.089 0.000 1.088 118 I CA 1.868 63.138 61.300 -0.049 0.000 1.357 118 I CB -0.399 37.570 38.000 -0.051 0.000 1.051 118 I HN 0.536 nan 8.210 nan 0.000 0.409 119 Q N 1.179 120.969 119.800 -0.018 0.000 2.045 119 Q HA -0.316 4.024 4.340 0.000 0.000 0.206 119 Q C 2.159 178.106 176.000 -0.088 0.000 0.991 119 Q CA 2.221 58.014 55.803 -0.016 0.000 0.851 119 Q CB -0.171 28.622 28.738 0.091 0.000 0.911 119 Q HN 0.464 nan 8.270 nan 0.000 0.418 120 E N -0.954 119.210 120.200 -0.060 0.000 2.130 120 E HA -0.199 4.151 4.350 0.000 0.000 0.196 120 E C 1.806 178.236 176.600 -0.284 0.000 0.998 120 E CA 1.178 57.522 56.400 -0.093 0.000 0.806 120 E CB -0.343 29.423 29.700 0.110 0.000 0.738 120 E HN 0.562 nan 8.360 nan 0.000 0.459 121 G N 0.672 109.138 108.800 -0.557 0.000 2.453 121 G HA2 -0.276 3.684 3.960 0.000 0.000 0.215 121 G HA3 -0.276 3.684 3.960 0.000 0.000 0.215 121 G C 1.661 176.291 174.900 -0.448 0.000 1.201 121 G CA 1.076 45.611 45.100 -0.943 0.000 0.784 121 G HN 0.420 nan 8.290 nan 0.000 0.545 122 A N 0.680 123.333 122.820 -0.278 0.000 1.933 122 A HA 0.034 4.354 4.320 0.000 0.000 0.218 122 A C 2.417 179.918 177.584 -0.137 0.000 1.175 122 A CA 1.351 53.285 52.037 -0.171 0.000 0.628 122 A CB -0.376 18.554 19.000 -0.117 0.000 0.814 122 A HN 0.405 nan 8.150 nan 0.000 0.444 123 I N 0.131 120.614 120.570 -0.145 0.000 2.118 123 I HA -0.295 3.875 4.170 0.000 0.000 0.241 123 I C 1.779 177.832 176.117 -0.106 0.000 1.070 123 I CA 1.738 62.966 61.300 -0.121 0.000 1.327 123 I CB -0.632 37.256 38.000 -0.188 0.000 1.034 123 I HN 0.222 nan 8.210 nan 0.000 0.405 124 D N 0.977 121.302 120.400 -0.124 0.000 2.265 124 D HA -0.148 4.492 4.640 0.000 0.000 0.208 124 D C 2.154 178.416 176.300 -0.063 0.000 0.977 124 D CA 1.362 55.315 54.000 -0.079 0.000 0.871 124 D CB -0.150 40.631 40.800 -0.033 0.000 0.925 124 D HN 0.417 nan 8.370 nan 0.000 0.485 125 A N -0.247 122.523 122.820 -0.084 0.000 1.873 125 A HA 0.210 4.530 4.320 0.000 0.000 0.215 125 A C 1.988 179.543 177.584 -0.049 0.000 1.186 125 A CA 2.156 54.152 52.037 -0.068 0.000 0.616 125 A CB -0.158 18.791 19.000 -0.085 0.000 0.823 125 A HN 0.344 nan 8.150 nan 0.000 0.442 126 G N -3.218 105.555 108.800 -0.047 0.000 4.106 126 G HA2 0.205 4.165 3.960 0.000 0.000 0.220 126 G HA3 0.205 4.165 3.960 0.000 0.000 0.220 126 G C -0.193 174.692 174.900 -0.024 0.000 0.853 126 G CA -0.115 44.966 45.100 -0.031 0.000 0.920 126 G HN 0.242 nan 8.290 nan 0.000 0.715 127 L N 1.439 122.644 121.223 -0.030 0.000 2.456 127 L HA 0.606 4.946 4.340 0.000 0.000 0.257 127 L C -0.421 176.448 176.870 -0.001 0.000 1.162 127 L CA -0.023 54.806 54.840 -0.018 0.000 0.808 127 L CB 1.075 43.119 42.059 -0.025 0.000 1.136 127 L HN 0.053 nan 8.230 nan 0.000 0.466 128 D N 2.093 122.501 120.400 0.012 0.000 2.427 128 D HA 0.499 5.139 4.640 0.000 0.000 0.226 128 D C -0.751 175.579 176.300 0.049 0.000 1.076 128 D CA 0.163 54.184 54.000 0.035 0.000 0.849 128 D CB 0.673 41.486 40.800 0.022 0.000 1.052 128 D HN 0.203 nan 8.370 nan 0.000 0.515 129 I N 3.554 124.183 120.570 0.099 0.000 2.447 129 I HA 0.268 4.438 4.170 0.000 0.000 0.287 129 I C -2.284 173.946 176.117 0.188 0.000 1.023 129 I CA -2.415 58.954 61.300 0.116 0.000 1.083 129 I CB 2.301 40.354 38.000 0.088 0.000 1.245 129 I HN 0.049 nan 8.210 nan 0.000 0.434 130 P HA 0.015 nan 4.420 nan 0.000 0.258 130 P C -0.855 176.472 177.300 0.044 0.000 1.214 130 P CA 0.610 63.710 63.100 0.001 0.000 0.872 130 P CB -0.105 31.595 31.700 -0.001 0.000 0.890 131 H N 1.869 120.938 119.070 -0.003 0.000 3.196 131 H HA 0.577 5.133 4.556 0.000 0.000 0.303 131 H C -0.976 174.332 175.328 -0.033 0.000 1.605 131 H CA -0.898 55.144 56.048 -0.010 0.000 1.351 131 H CB 1.420 31.177 29.762 -0.008 0.000 1.860 131 H HN 0.122 nan 8.280 nan 0.000 0.697 132 N N 0.197 118.977 118.700 0.134 0.000 2.519 132 N HA 0.065 4.805 4.740 0.000 0.000 0.291 132 N C -0.314 175.252 175.510 0.093 0.000 1.107 132 N CA -0.304 52.763 53.050 0.029 0.000 0.904 132 N CB 2.045 40.497 38.487 -0.058 0.000 1.500 132 N HN 0.539 nan 8.380 nan 0.000 0.510 133 D N 1.536 122.008 120.400 0.120 0.000 2.104 133 D HA -0.196 4.444 4.640 0.000 0.000 0.194 133 D C 0.781 177.080 176.300 -0.003 0.000 0.994 133 D CA 1.749 55.793 54.000 0.073 0.000 0.830 133 D CB 0.181 41.019 40.800 0.063 0.000 0.959 133 D HN 0.797 nan 8.370 nan 0.000 0.452 134 D N -0.217 120.168 120.400 -0.025 0.000 2.363 134 D HA -0.074 4.566 4.640 0.000 0.000 0.226 134 D C 1.579 177.827 176.300 -0.087 0.000 1.020 134 D CA 0.078 54.053 54.000 -0.042 0.000 0.892 134 D CB 0.109 40.889 40.800 -0.033 0.000 0.900 134 D HN 0.021 nan 8.370 nan 0.000 0.531 135 V N 0.084 119.908 119.914 -0.150 0.000 3.649 135 V HA 0.209 4.329 4.120 0.000 0.000 0.275 135 V C 0.310 176.188 176.094 -0.359 0.000 1.281 135 V CA 0.066 62.188 62.300 -0.297 0.000 1.143 135 V CB -0.324 31.234 31.823 -0.442 0.000 0.892 135 V HN 0.226 nan 8.190 nan 0.000 0.441 136 L N 1.217 122.337 121.223 -0.173 0.000 2.343 136 L HA 0.638 4.978 4.340 0.000 0.000 0.275 136 L C 0.674 177.554 176.870 0.016 0.000 1.056 136 L CA -0.292 54.513 54.840 -0.058 0.000 0.804 136 L CB 1.245 43.301 42.059 -0.006 0.000 1.203 136 L HN 0.168 nan 8.230 nan 0.000 0.440 137 A N 2.158 125.025 122.820 0.080 0.000 2.511 137 A HA 0.105 4.425 4.320 0.000 0.000 0.242 137 A C 0.078 177.726 177.584 0.107 0.000 1.069 137 A CA -0.497 51.586 52.037 0.077 0.000 0.763 137 A CB -0.088 18.960 19.000 0.081 0.000 1.001 137 A HN 0.812 nan 8.150 nan 0.000 0.498 138 D N 1.664 122.113 120.400 0.083 0.000 2.400 138 D HA -0.154 4.487 4.640 0.000 0.000 0.238 138 D C 1.055 177.488 176.300 0.221 0.000 1.157 138 D CA -0.420 53.656 54.000 0.128 0.000 0.889 138 D CB 0.367 41.217 40.800 0.083 0.000 1.199 138 D HN 0.817 nan 8.370 nan 0.000 0.436 139 W N 1.008 122.301 121.300 -0.012 0.000 2.313 139 W HA -0.279 4.381 4.660 0.000 0.000 0.293 139 W C 1.630 178.109 176.519 -0.067 0.000 1.216 139 W CA 0.579 57.909 57.345 -0.026 0.000 1.223 139 W CB 0.303 29.762 29.460 -0.002 0.000 1.138 139 W HN 0.444 nan 8.180 nan 0.000 0.535 140 Q N -0.206 119.568 119.800 -0.043 0.000 2.062 140 Q HA -0.153 4.188 4.340 0.000 0.000 0.196 140 Q C 2.095 177.995 176.000 -0.166 0.000 0.967 140 Q CA 1.256 56.948 55.803 -0.185 0.000 0.832 140 Q CB -0.860 27.835 28.738 -0.071 0.000 0.899 140 Q HN 0.386 nan 8.270 nan 0.000 0.442 141 R N 0.533 120.992 120.500 -0.068 0.000 2.285 141 R HA -0.052 4.288 4.340 0.000 0.000 0.213 141 R C 1.476 177.728 176.300 -0.078 0.000 1.068 141 R CA 1.208 57.289 56.100 -0.031 0.000 1.004 141 R CB 0.191 30.410 30.300 -0.135 0.000 0.873 141 R HN 0.159 nan 8.270 nan 0.000 0.467 142 T N -0.288 114.152 114.554 -0.190 0.000 2.937 142 T HA 0.033 4.383 4.350 0.000 0.000 0.260 142 T C 1.599 175.769 174.700 -0.883 0.000 1.051 142 T CA 0.711 62.630 62.100 -0.302 0.000 1.141 142 T CB -0.005 68.802 68.868 -0.102 0.000 0.879 142 T HN 0.299 nan 8.240 nan 0.000 0.459 143 R N 0.574 120.418 120.500 -1.092 0.000 2.148 143 R HA 0.154 4.494 4.340 0.000 0.000 0.223 143 R C 1.505 177.389 176.300 -0.693 0.000 1.088 143 R CA 0.871 56.115 56.100 -1.427 0.000 0.985 143 R CB 0.036 29.798 30.300 -0.897 0.000 0.880 143 R HN 0.485 nan 8.270 nan 0.000 0.451 144 G N -0.963 107.631 108.800 -0.343 0.000 2.181 144 G HA2 -0.162 3.798 3.960 0.000 0.000 0.152 144 G HA3 -0.162 3.798 3.960 0.000 0.000 0.152 144 G C 0.536 175.332 174.900 -0.173 0.000 1.026 144 G CA -0.003 44.996 45.100 -0.169 0.000 0.699 144 G HN 0.366 nan 8.290 nan 0.000 0.497 145 A N 0.514 123.274 122.820 -0.100 0.000 1.929 145 A HA 0.102 4.422 4.320 0.000 0.000 0.216 145 A C 2.027 179.592 177.584 -0.032 0.000 1.176 145 A CA 2.070 54.062 52.037 -0.075 0.000 0.628 145 A CB -0.637 18.324 19.000 -0.066 0.000 0.816 145 A HN 1.231 nan 8.150 nan 0.000 0.444 146 H N -1.055 117.984 119.070 -0.052 0.000 2.491 146 H HA 0.063 4.620 4.556 0.000 0.000 0.290 146 H C 1.802 177.145 175.328 0.025 0.000 1.050 146 H CA 1.345 57.382 56.048 -0.018 0.000 1.309 146 H CB -0.470 29.275 29.762 -0.028 0.000 1.392 146 H HN 0.473 nan 8.280 nan 0.000 0.554 147 I N 0.694 120.928 120.570 -0.561 0.000 2.585 147 I HA -0.034 4.136 4.170 0.000 0.000 0.254 147 I C 2.652 178.680 176.117 -0.149 0.000 1.129 147 I CA 0.776 61.869 61.300 -0.346 0.000 1.455 147 I CB -0.201 37.568 38.000 -0.385 0.000 1.111 147 I HN 0.306 nan 8.210 nan 0.000 0.433 148 A N 0.321 123.051 122.820 -0.151 0.000 1.898 148 A HA -0.208 4.112 4.320 0.000 0.000 0.216 148 A C 2.079 179.615 177.584 -0.080 0.000 1.181 148 A CA 1.550 53.511 52.037 -0.127 0.000 0.620 148 A CB -0.529 18.403 19.000 -0.112 0.000 0.819 148 A HN 0.466 nan 8.150 nan 0.000 0.442 149 E N -1.809 118.371 120.200 -0.033 0.000 2.274 149 E HA -0.148 4.202 4.350 0.000 0.000 0.194 149 E C 1.587 178.230 176.600 0.072 0.000 0.996 149 E CA 0.911 57.317 56.400 0.009 0.000 0.840 149 E CB -0.179 29.537 29.700 0.025 0.000 0.772 149 E HN 0.757 nan 8.360 nan 0.000 0.491 150 Y N 1.415 121.675 120.300 -0.067 0.000 2.561 150 Y HA -0.066 4.484 4.550 0.000 0.000 0.291 150 Y C 1.586 177.451 175.900 -0.059 0.000 1.141 150 Y CA 0.664 58.736 58.100 -0.046 0.000 1.303 150 Y CB 0.215 38.655 38.460 -0.034 0.000 1.015 150 Y HN -0.065 nan 8.280 nan 0.000 0.547 151 D N -0.584 119.723 120.400 -0.154 0.000 2.327 151 D HA -0.092 4.548 4.640 0.000 0.000 0.205 151 D C 1.320 177.516 176.300 -0.175 0.000 0.989 151 D CA 0.357 54.210 54.000 -0.245 0.000 0.873 151 D CB 0.379 41.034 40.800 -0.243 0.000 0.955 151 D HN 0.297 nan 8.370 nan 0.000 0.515 152 E N 0.649 120.783 120.200 -0.110 0.000 2.153 152 E HA -0.099 4.251 4.350 0.000 0.000 0.194 152 E C 0.671 177.226 176.600 -0.076 0.000 0.988 152 E CA 0.782 57.134 56.400 -0.081 0.000 0.811 152 E CB -0.045 29.626 29.700 -0.048 0.000 0.746 152 E HN 0.357 nan 8.360 nan 0.000 0.466 153 Q N 0.465 120.217 119.800 -0.080 0.000 3.179 153 Q HA 0.074 4.414 4.340 0.000 0.000 0.328 153 Q C 0.530 176.452 176.000 -0.129 0.000 1.336 153 Q CA -0.441 55.320 55.803 -0.071 0.000 0.939 153 Q CB 0.181 28.905 28.738 -0.023 0.000 1.658 153 Q HN 0.169 nan 8.270 nan 0.000 0.486 154 L N 0.996 122.149 121.223 -0.117 0.000 1.829 154 L HA -0.212 4.128 4.340 0.000 0.000 0.232 154 L C 1.612 178.423 176.870 -0.098 0.000 1.087 154 L CA 2.471 57.236 54.840 -0.124 0.000 0.988 154 L CB -0.229 41.768 42.059 -0.103 0.000 0.943 154 L HN 0.708 nan 8.230 nan 0.000 0.499 155 E N -1.724 118.433 120.200 -0.071 0.000 5.086 155 E HA -0.292 4.058 4.350 0.000 0.000 0.187 155 E C -0.382 176.187 176.600 -0.052 0.000 1.056 155 E CA 1.555 57.923 56.400 -0.053 0.000 2.105 155 E CB -0.921 28.752 29.700 -0.045 0.000 1.787 155 E HN 0.715 nan 8.360 nan 0.000 0.445 156 E N 0.555 120.716 120.200 -0.066 0.000 2.334 156 E HA 0.330 4.680 4.350 0.000 0.000 0.280 156 E C -2.736 173.819 176.600 -0.074 0.000 0.899 156 E CA -1.734 54.633 56.400 -0.056 0.000 0.813 156 E CB 1.963 31.638 29.700 -0.043 0.000 1.318 156 E HN -0.002 nan 8.360 nan 0.000 0.399 157 P HA -0.120 nan 4.420 nan 0.000 0.261 157 P C 0.461 177.736 177.300 -0.042 0.000 1.173 157 P CA -0.053 63.007 63.100 -0.067 0.000 0.760 157 P CB 0.539 32.218 31.700 -0.036 0.000 0.783 158 L N 4.782 125.957 121.223 -0.081 0.000 2.012 158 L HA -0.100 4.240 4.340 0.000 0.000 0.210 158 L C 0.476 177.492 176.870 0.243 0.000 1.073 158 L CA 1.763 56.601 54.840 -0.003 0.000 0.748 158 L CB -0.875 41.125 42.059 -0.098 0.000 0.891 158 L HN 0.270 nan 8.230 nan 0.000 0.431 159 Y N -0.022 120.267 120.300 -0.018 0.000 2.393 159 Y HA 0.159 4.710 4.550 0.000 0.000 0.338 159 Y C 1.795 177.700 175.900 0.007 0.000 1.029 159 Y CA -0.336 57.773 58.100 0.016 0.000 1.239 159 Y CB 0.822 39.318 38.460 0.061 0.000 1.170 159 Y HN 0.080 nan 8.280 nan 0.000 0.515 160 S N 2.623 118.394 115.700 0.118 0.000 2.368 160 S HA -0.003 4.467 4.470 0.000 0.000 0.224 160 S C 1.045 175.677 174.600 0.054 0.000 1.029 160 S CA 0.829 59.064 58.200 0.058 0.000 0.988 160 S CB -0.360 62.853 63.200 0.021 0.000 0.838 160 S HN 0.877 nan 8.310 nan 0.000 0.462 161 G N 1.169 109.996 108.800 0.045 0.000 2.372 161 G HA2 0.315 4.275 3.960 0.000 0.000 0.283 161 G HA3 0.315 4.275 3.960 0.000 0.000 0.283 161 G C -0.973 173.993 174.900 0.111 0.000 1.177 161 G CA -0.486 44.642 45.100 0.047 0.000 0.842 161 G HN 0.314 nan 8.290 nan 0.000 0.503 162 D N 1.558 122.012 120.400 0.089 0.000 2.363 162 D HA 0.060 4.700 4.640 0.000 0.000 0.263 162 D C -0.064 176.343 176.300 0.179 0.000 1.258 162 D CA -0.029 54.033 54.000 0.104 0.000 0.907 162 D CB 0.595 41.425 40.800 0.051 0.000 1.107 162 D HN 0.181 nan 8.370 nan 0.000 0.495 163 F N 3.506 123.473 119.950 0.029 0.000 2.675 163 F HA 0.146 4.673 4.527 0.000 0.000 0.315 163 F C -1.202 174.592 175.800 -0.011 0.000 0.888 163 F CA 0.050 58.056 58.000 0.011 0.000 1.100 163 F CB 0.514 39.555 39.000 0.067 0.000 0.908 163 F HN 0.348 nan 8.300 nan 0.000 0.657 164 D N -0.320 119.969 120.400 -0.184 0.000 3.058 164 D HA 0.375 5.015 4.640 0.000 0.000 0.275 164 D C -0.093 176.091 176.300 -0.194 0.000 1.089 164 D CA 0.019 53.837 54.000 -0.304 0.000 0.722 164 D CB 0.299 40.755 40.800 -0.574 0.000 1.454 164 D HN 0.161 nan 8.370 nan 0.000 0.453 165 A N 0.484 123.194 122.820 -0.183 0.000 1.862 165 A HA 0.533 4.853 4.320 0.000 0.000 0.211 165 A C 1.986 179.439 177.584 -0.218 0.000 1.220 165 A CA 1.543 53.487 52.037 -0.156 0.000 0.616 165 A CB -0.927 18.004 19.000 -0.115 0.000 0.878 165 A HN 1.055 nan 8.150 nan 0.000 0.453 166 A N -0.602 122.090 122.820 -0.214 0.000 2.235 166 A HA 0.329 4.649 4.320 0.000 0.000 0.208 166 A C -0.087 177.339 177.584 -0.263 0.000 1.172 166 A CA 0.639 52.549 52.037 -0.213 0.000 0.786 166 A CB -0.506 18.398 19.000 -0.160 0.000 0.804 166 A HN 0.546 nan 8.150 nan 0.000 0.479 167 D N -2.342 117.849 120.400 -0.349 0.000 10.873 167 D HA -0.148 4.492 4.640 0.000 0.000 0.355 167 D C -0.720 175.422 176.300 -0.263 0.000 3.125 167 D CA 1.122 54.891 54.000 -0.384 0.000 2.637 167 D CB -0.547 39.989 40.800 -0.440 0.000 1.188 167 D HN 0.275 nan 8.370 nan 0.000 0.939 168 L N 1.093 122.198 121.223 -0.197 0.000 2.471 168 L HA 0.284 4.624 4.340 0.000 0.000 0.263 168 L C -1.878 175.027 176.870 0.058 0.000 0.985 168 L CA -1.523 53.263 54.840 -0.091 0.000 0.868 168 L CB 2.234 44.207 42.059 -0.143 0.000 1.203 168 L HN 0.112 nan 8.230 nan 0.000 0.429 169 P HA -0.016 nan 4.420 nan 0.000 0.242 169 P C 0.671 178.057 177.300 0.144 0.000 1.197 169 P CA 0.522 63.658 63.100 0.060 0.000 0.765 169 P CB 0.405 32.063 31.700 -0.069 0.000 0.936 170 E N -2.027 118.254 120.200 0.135 0.000 2.230 170 E HA -0.120 4.230 4.350 0.000 0.000 0.192 170 E C 1.692 178.451 176.600 0.265 0.000 0.987 170 E CA 0.672 57.163 56.400 0.151 0.000 0.841 170 E CB -0.842 28.903 29.700 0.075 0.000 0.783 170 E HN 0.479 nan 8.360 nan 0.000 0.481 171 H N -1.432 117.754 119.070 0.194 0.000 2.518 171 H HA -0.113 4.443 4.556 0.000 0.000 0.289 171 H C 1.522 177.109 175.328 0.433 0.000 1.051 171 H CA 0.594 56.803 56.048 0.269 0.000 1.280 171 H CB 0.091 30.005 29.762 0.255 0.000 1.380 171 H HN 0.217 nan 8.280 nan 0.000 0.566 172 F N 1.177 121.318 119.950 0.318 0.000 2.187 172 F HA -0.118 4.409 4.527 0.000 0.000 0.295 172 F C 1.946 177.804 175.800 0.096 0.000 1.091 172 F CA 1.163 59.282 58.000 0.197 0.000 1.308 172 F CB -0.076 38.961 39.000 0.061 0.000 1.030 172 F HN 0.122 nan 8.300 nan 0.000 0.487 173 D N 0.475 120.988 120.400 0.188 0.000 2.097 173 D HA -0.179 4.462 4.640 0.000 0.000 0.197 173 D C 1.985 178.317 176.300 0.053 0.000 0.984 173 D CA 1.669 55.716 54.000 0.078 0.000 0.826 173 D CB -0.419 40.458 40.800 0.128 0.000 0.973 173 D HN 0.486 nan 8.370 nan 0.000 0.460 174 E N 0.243 120.525 120.200 0.136 0.000 2.160 174 E HA -0.175 4.175 4.350 0.000 0.000 0.195 174 E C 2.024 178.703 176.600 0.130 0.000 0.991 174 E CA 0.484 56.975 56.400 0.152 0.000 0.810 174 E CB 0.050 29.887 29.700 0.229 0.000 0.742 174 E HN 0.100 nan 8.360 nan 0.000 0.466 175 L N 0.681 121.969 121.223 0.108 0.000 2.127 175 L HA -0.018 4.322 4.340 0.000 0.000 0.203 175 L C 2.360 179.179 176.870 -0.085 0.000 1.080 175 L CA 1.338 56.203 54.840 0.042 0.000 0.768 175 L CB -0.234 41.855 42.059 0.051 0.000 0.924 175 L HN -0.097 nan 8.230 nan 0.000 0.444 176 R N -0.435 119.936 120.500 -0.215 0.000 2.127 176 R HA -0.238 4.102 4.340 0.000 0.000 0.238 176 R C 2.111 178.368 176.300 -0.071 0.000 1.134 176 R CA 1.655 57.635 56.100 -0.200 0.000 0.975 176 R CB -0.100 30.010 30.300 -0.316 0.000 0.865 176 R HN 0.387 nan 8.270 nan 0.000 0.447 177 E N 0.030 120.210 120.200 -0.033 0.000 2.058 177 E HA -0.139 4.212 4.350 0.000 0.000 0.194 177 E C 1.542 178.148 176.600 0.010 0.000 0.997 177 E CA 2.480 58.886 56.400 0.010 0.000 0.801 177 E CB -0.299 29.422 29.700 0.036 0.000 0.746 177 E HN 0.323 nan 8.360 nan 0.000 0.450 178 T N 0.781 115.343 114.554 0.014 0.000 2.857 178 T HA -0.018 4.333 4.350 0.000 0.000 0.266 178 T C 1.852 176.540 174.700 -0.019 0.000 1.048 178 T CA 1.088 63.201 62.100 0.022 0.000 1.139 178 T CB -0.190 68.715 68.868 0.062 0.000 0.874 178 T HN 0.114 nan 8.240 nan 0.000 0.455 179 L N 0.197 121.381 121.223 -0.065 0.000 2.141 179 L HA 0.002 4.342 4.340 0.000 0.000 0.209 179 L C 2.096 178.921 176.870 -0.075 0.000 1.094 179 L CA 0.607 55.376 54.840 -0.119 0.000 0.763 179 L CB -0.395 41.571 42.059 -0.156 0.000 0.908 179 L HN 0.212 nan 8.230 nan 0.000 0.437 180 L N -0.683 120.516 121.223 -0.040 0.000 2.552 180 L HA 0.041 4.381 4.340 0.000 0.000 0.227 180 L C 0.711 177.574 176.870 -0.012 0.000 1.146 180 L CA 0.879 55.706 54.840 -0.021 0.000 0.858 180 L CB -0.699 41.358 42.059 -0.003 0.000 0.969 180 L HN 0.092 nan 8.230 nan 0.000 0.451 181 D N -1.230 119.166 120.400 -0.007 0.000 2.341 181 D HA 0.169 4.809 4.640 0.000 0.000 0.245 181 D C 1.194 177.495 176.300 0.002 0.000 1.106 181 D CA 0.346 54.349 54.000 0.005 0.000 0.905 181 D CB 1.593 42.402 40.800 0.016 0.000 1.202 181 D HN 0.109 nan 8.370 nan 0.000 0.426 182 G N 1.750 110.554 108.800 0.007 0.000 3.210 182 G HA2 -0.073 3.887 3.960 0.000 0.000 0.220 182 G HA3 -0.073 3.887 3.960 0.000 0.000 0.220 182 G C 0.543 175.451 174.900 0.015 0.000 1.200 182 G CA -0.087 45.017 45.100 0.007 0.000 0.834 182 G HN 0.397 nan 8.290 nan 0.000 0.524 183 D N -0.346 120.067 120.400 0.023 0.000 2.449 183 D HA 0.101 4.741 4.640 0.000 0.000 0.210 183 D C 1.203 177.534 176.300 0.051 0.000 1.094 183 D CA -0.515 53.505 54.000 0.034 0.000 0.846 183 D CB 0.817 41.639 40.800 0.037 0.000 1.003 183 D HN 0.328 nan 8.370 nan 0.000 0.504 184 I N 1.777 122.377 120.570 0.050 0.000 2.880 184 I HA -0.126 4.044 4.170 0.000 0.000 0.296 184 I C -0.066 176.115 176.117 0.106 0.000 1.220 184 I CA 0.415 61.765 61.300 0.084 0.000 1.435 184 I CB 0.580 38.582 38.000 0.003 0.000 1.339 184 I HN -0.174 nan 8.210 nan 0.000 0.583 185 E N 7.818 128.138 120.200 0.200 0.000 2.001 185 E HA 0.294 4.644 4.350 0.000 0.000 0.279 185 E C -0.615 176.115 176.600 0.218 0.000 1.045 185 E CA -0.327 56.174 56.400 0.168 0.000 0.833 185 E CB 0.899 30.679 29.700 0.134 0.000 1.077 185 E HN 0.496 nan 8.360 nan 0.000 0.397 186 L N 0.000 121.293 121.223 0.117 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.895 54.840 0.092 0.000 0.813 186 L CB 0.000 42.074 42.059 0.025 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502