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 3kgd_1_D DATA FIRST_RESID 0 DATA SEQUENCE RHMKRMIALD GAQGEGGGQI LRSALSLSMI TGQPFTITSI RAGRAKPGLL DATA SEQUENCE RQHLTAVKAA TEICGATVEG AELGSQRLLF RPGTVRGGDY RFAIGSAGSC DATA SEQUENCE TLVLQTVLPA LWFADGPSRV EVSGGTDNPS APPADFIRRV LEPLLAKIGI DATA SEQUENCE HQQTTLLRHG FYPAGGGVVA TEVSPVASFN TLQLGERGNI VQMRGEVLLA DATA SEQUENCE GVPRHVAERE IATLAGSFSL HEQNIHNLPR DQGPGNTVSL EVESENITER DATA SEQUENCE FFVVGEKRVS AEVVAAQLVK EVKRYLASTA AVGEYLADQL VLPMALAGAG DATA SEQUENCE EFTVAHPSCH LLTNIAVVER FLPVRFSLIE TDGVTRVSIE 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 0 R HA 0.000 nan 4.340 nan 0.000 0.208 0 R C 0.000 176.347 176.300 0.078 0.000 0.893 0 R CA 0.000 56.115 56.100 0.026 0.000 0.921 0 R CB 0.000 30.361 30.300 0.102 0.000 0.687 1 H N -1.472 117.596 119.070 -0.003 0.000 2.771 1 H HA 0.820 5.376 4.556 -0.000 0.000 0.361 1 H C -0.095 175.230 175.328 -0.006 0.000 1.108 1 H CA -0.881 55.166 56.048 -0.002 0.000 1.201 1 H CB 1.289 31.050 29.762 -0.003 0.000 1.681 1 H HN 0.180 nan 8.280 nan 0.000 0.534 2 M N 3.031 122.666 119.600 0.060 0.000 2.243 2 M HA 0.194 4.674 4.480 -0.000 0.000 0.341 2 M C -0.185 176.153 176.300 0.062 0.000 1.130 2 M CA -0.428 54.883 55.300 0.020 0.000 1.162 2 M CB 0.765 33.390 32.600 0.041 0.000 1.497 2 M HN 0.568 nan 8.290 nan 0.000 0.456 3 K N 2.129 122.534 120.400 0.007 0.000 2.098 3 K HA 0.275 4.595 4.320 -0.000 0.000 0.257 3 K C 0.588 177.209 176.600 0.035 0.000 0.999 3 K CA -0.224 56.078 56.287 0.026 0.000 0.924 3 K CB 0.599 33.075 32.500 -0.040 0.000 1.028 3 K HN 0.617 nan 8.250 nan 0.000 0.466 4 R N 0.055 120.578 120.500 0.039 0.000 2.161 4 R HA 0.074 4.414 4.340 -0.000 0.000 0.213 4 R C 0.277 176.593 176.300 0.027 0.000 1.055 4 R CA 0.663 56.782 56.100 0.032 0.000 0.996 4 R CB 0.067 30.382 30.300 0.024 0.000 0.901 4 R HN 0.365 nan 8.270 nan 0.000 0.456 5 M N 0.548 120.159 119.600 0.019 0.000 2.265 5 M HA 0.308 4.788 4.480 -0.000 0.000 0.251 5 M C -1.865 174.436 176.300 0.003 0.000 1.005 5 M CA -0.216 55.099 55.300 0.024 0.000 0.998 5 M CB 1.575 34.187 32.600 0.020 0.000 2.070 5 M HN -0.135 nan 8.290 nan 0.000 0.476 6 I N 4.096 124.664 120.570 -0.004 0.000 2.352 6 I HA 0.578 4.748 4.170 -0.000 0.000 0.290 6 I C 0.244 176.376 176.117 0.024 0.000 1.036 6 I CA -0.579 60.670 61.300 -0.084 0.000 1.336 6 I CB 1.359 39.154 38.000 -0.341 0.000 1.407 6 I HN 0.872 nan 8.210 nan 0.000 0.497 7 A N 8.462 131.283 122.820 0.002 0.000 2.252 7 A HA 0.718 5.038 4.320 -0.000 0.000 0.309 7 A C -0.507 177.097 177.584 0.033 0.000 1.285 7 A CA -0.413 51.648 52.037 0.041 0.000 0.900 7 A CB 0.317 19.329 19.000 0.021 0.000 1.157 7 A HN 0.693 nan 8.150 nan 0.000 0.536 8 L N 1.753 123.024 121.223 0.081 0.000 2.334 8 L HA 0.468 4.807 4.340 -0.000 0.000 0.273 8 L C -0.581 176.320 176.870 0.050 0.000 1.013 8 L CA -0.932 53.940 54.840 0.054 0.000 0.816 8 L CB 1.964 44.066 42.059 0.070 0.000 1.278 8 L HN 0.647 nan 8.230 nan 0.000 0.431 9 D N 0.838 121.253 120.400 0.025 0.000 2.256 9 D HA 0.312 4.952 4.640 -0.000 0.000 0.240 9 D C 0.679 176.987 176.300 0.014 0.000 1.062 9 D CA -0.347 53.665 54.000 0.020 0.000 0.832 9 D CB 2.168 42.974 40.800 0.010 0.000 1.135 9 D HN 0.609 nan 8.370 nan 0.000 0.484 10 G N 2.286 111.095 108.800 0.016 0.000 3.088 10 G HA2 0.171 4.131 3.960 -0.000 0.000 0.212 10 G HA3 0.171 4.131 3.960 -0.000 0.000 0.212 10 G C 1.165 176.068 174.900 0.004 0.000 1.173 10 G CA 0.451 45.554 45.100 0.005 0.000 0.779 10 G HN 0.557 nan 8.290 nan 0.000 0.540 11 A N 0.436 123.260 122.820 0.006 0.000 2.067 11 A HA 0.014 4.333 4.320 -0.000 0.000 0.219 11 A C 2.125 179.711 177.584 0.004 0.000 1.158 11 A CA 1.207 53.247 52.037 0.006 0.000 0.661 11 A CB -0.012 18.992 19.000 0.007 0.000 0.801 11 A HN 0.346 nan 8.150 nan 0.000 0.452 12 Q N -0.767 119.034 119.800 0.001 0.000 2.360 12 Q HA 0.431 4.771 4.340 -0.000 0.000 0.202 12 Q C 0.682 176.682 176.000 -0.000 0.000 0.915 12 Q CA 0.681 56.484 55.803 -0.000 0.000 0.943 12 Q CB 0.222 28.958 28.738 -0.003 0.000 1.064 12 Q HN 0.812 nan 8.270 nan 0.000 0.511 13 G N -0.077 108.724 108.800 0.001 0.000 2.459 13 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.685 13 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.685 13 G C -0.753 174.146 174.900 -0.002 0.000 1.303 13 G CA -0.628 44.473 45.100 0.002 0.000 0.907 13 G HN -0.014 nan 8.290 nan 0.000 0.632 14 E N -2.046 118.154 120.200 -0.001 0.000 2.805 14 E HA -0.239 4.111 4.350 -0.000 0.000 0.266 14 E C 1.666 178.225 176.600 -0.068 0.000 1.092 14 E CA 2.089 58.479 56.400 -0.017 0.000 0.781 14 E CB -1.647 28.068 29.700 0.026 0.000 1.379 14 E HN 1.782 nan 8.360 nan 0.000 0.433 15 G N -0.096 108.664 108.800 -0.067 0.000 2.484 15 G HA2 0.010 3.970 3.960 -0.000 0.000 0.218 15 G HA3 0.010 3.970 3.960 -0.000 0.000 0.218 15 G C 1.321 176.138 174.900 -0.137 0.000 1.130 15 G CA 0.793 45.851 45.100 -0.070 0.000 0.784 15 G HN 0.375 nan 8.290 nan 0.000 0.543 16 G N -0.602 108.040 108.800 -0.264 0.000 3.020 16 G HA2 0.426 4.386 3.960 -0.000 0.000 0.217 16 G HA3 0.426 4.386 3.960 -0.000 0.000 0.217 16 G C 0.955 175.387 174.900 -0.779 0.000 1.144 16 G CA 0.971 45.722 45.100 -0.582 0.000 0.760 16 G HN 0.552 nan 8.290 nan 0.000 0.548 17 G N 0.196 108.751 108.800 -0.408 0.000 2.968 17 G HA2 0.202 4.161 3.960 -0.000 0.000 0.206 17 G HA3 0.202 4.161 3.960 -0.000 0.000 0.206 17 G C 1.250 176.051 174.900 -0.164 0.000 2.051 17 G CA 0.621 45.585 45.100 -0.227 0.000 0.773 17 G HN 0.171 nan 8.290 nan 0.000 0.741 18 Q N -0.036 119.694 119.800 -0.118 0.000 2.170 18 Q HA 0.079 4.419 4.340 -0.000 0.000 0.203 18 Q C 2.399 178.317 176.000 -0.137 0.000 0.976 18 Q CA 1.278 56.992 55.803 -0.148 0.000 0.858 18 Q CB -0.365 28.296 28.738 -0.128 0.000 0.907 18 Q HN 0.587 nan 8.270 nan 0.000 0.433 19 I N -0.530 119.973 120.570 -0.112 0.000 2.202 19 I HA -0.228 3.941 4.170 -0.000 0.000 0.242 19 I C 1.932 177.937 176.117 -0.188 0.000 1.091 19 I CA 0.603 61.829 61.300 -0.124 0.000 1.368 19 I CB -0.287 37.664 38.000 -0.083 0.000 1.058 19 I HN 0.264 nan 8.210 nan 0.000 0.410 20 L N 1.027 122.145 121.223 -0.176 0.000 2.046 20 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 20 L C 2.606 179.333 176.870 -0.239 0.000 1.077 20 L CA 1.766 56.497 54.840 -0.182 0.000 0.747 20 L CB -0.641 41.332 42.059 -0.142 0.000 0.896 20 L HN 0.072 nan 8.230 nan 0.000 0.432 21 R N -1.226 119.142 120.500 -0.220 0.000 2.081 21 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 21 R C 2.238 178.369 176.300 -0.281 0.000 1.131 21 R CA 1.566 57.527 56.100 -0.231 0.000 0.960 21 R CB -0.471 29.713 30.300 -0.194 0.000 0.856 21 R HN 0.366 nan 8.270 nan 0.000 0.436 22 S N 0.420 115.953 115.700 -0.278 0.000 2.414 22 S HA -0.014 4.456 4.470 -0.000 0.000 0.227 22 S C 1.985 176.303 174.600 -0.470 0.000 1.022 22 S CA 0.889 58.906 58.200 -0.304 0.000 0.958 22 S CB 0.092 63.157 63.200 -0.225 0.000 0.797 22 S HN 0.443 nan 8.310 nan 0.000 0.493 23 A N 1.697 124.186 122.820 -0.551 0.000 1.898 23 A HA 0.018 4.338 4.320 -0.000 0.000 0.216 23 A C 2.064 179.105 177.584 -0.905 0.000 1.181 23 A CA 1.045 52.526 52.037 -0.927 0.000 0.620 23 A CB -0.743 17.574 19.000 -1.139 0.000 0.819 23 A HN 0.434 nan 8.150 nan 0.000 0.442 24 L N -0.215 120.655 121.223 -0.587 0.000 2.012 24 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 24 L C 2.922 179.571 176.870 -0.369 0.000 1.073 24 L CA 1.665 56.222 54.840 -0.472 0.000 0.748 24 L CB -0.636 41.134 42.059 -0.481 0.000 0.891 24 L HN 0.349 nan 8.230 nan 0.000 0.431 25 S N 0.198 115.674 115.700 -0.373 0.000 2.353 25 S HA -0.182 4.288 4.470 -0.000 0.000 0.222 25 S C 1.968 176.364 174.600 -0.341 0.000 1.035 25 S CA 1.441 59.450 58.200 -0.318 0.000 1.025 25 S CB -0.458 62.551 63.200 -0.319 0.000 0.902 25 S HN 0.281 nan 8.310 nan 0.000 0.440 26 L N 1.008 121.909 121.223 -0.536 0.000 2.141 26 L HA -0.055 4.285 4.340 -0.000 0.000 0.209 26 L C 2.725 179.276 176.870 -0.532 0.000 1.094 26 L CA 0.977 55.435 54.840 -0.636 0.000 0.763 26 L CB -0.537 40.900 42.059 -1.037 0.000 0.908 26 L HN 0.322 nan 8.230 nan 0.000 0.437 27 S N 0.016 115.418 115.700 -0.497 0.000 2.356 27 S HA -0.221 4.249 4.470 -0.000 0.000 0.223 27 S C 2.087 176.795 174.600 0.181 0.000 1.032 27 S CA 1.450 59.744 58.200 0.156 0.000 1.005 27 S CB -0.107 63.456 63.200 0.605 0.000 0.867 27 S HN 0.284 nan 8.310 nan 0.000 0.449 28 M N 0.356 120.036 119.600 0.134 0.000 2.117 28 M HA -0.053 4.427 4.480 -0.000 0.000 0.262 28 M C 2.092 178.401 176.300 0.014 0.000 1.065 28 M CA 1.491 56.864 55.300 0.122 0.000 1.114 28 M CB -0.515 32.143 32.600 0.097 0.000 1.361 28 M HN 0.368 nan 8.290 nan 0.000 0.408 29 I N -0.206 120.302 120.570 -0.103 0.000 2.252 29 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 29 I C 2.504 178.505 176.117 -0.194 0.000 1.102 29 I CA 1.752 62.895 61.300 -0.261 0.000 1.385 29 I CB -0.457 37.249 38.000 -0.489 0.000 1.064 29 I HN 0.426 nan 8.210 nan 0.000 0.414 30 T N -2.726 111.780 114.554 -0.080 0.000 3.057 30 T HA 0.247 4.597 4.350 -0.000 0.000 0.254 30 T C 1.635 176.372 174.700 0.062 0.000 1.094 30 T CA 0.518 62.620 62.100 0.004 0.000 1.088 30 T CB 0.518 69.447 68.868 0.100 0.000 0.934 30 T HN 0.496 nan 8.240 nan 0.000 0.497 31 G N 1.238 110.089 108.800 0.086 0.000 2.179 31 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.260 31 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.260 31 G C -0.133 174.848 174.900 0.135 0.000 0.977 31 G CA 0.099 45.257 45.100 0.097 0.000 0.641 31 G HN 0.671 nan 8.290 nan 0.000 0.533 32 Q N 0.941 120.870 119.800 0.214 0.000 2.279 32 Q HA 0.424 4.764 4.340 -0.000 0.000 0.256 32 Q C -2.366 173.834 176.000 0.333 0.000 0.937 32 Q CA -1.799 54.142 55.803 0.229 0.000 0.933 32 Q CB 1.367 30.238 28.738 0.222 0.000 1.189 32 Q HN 0.224 nan 8.270 nan 0.000 0.417 33 P HA 0.088 nan 4.420 nan 0.000 0.272 33 P C -1.165 176.332 177.300 0.329 0.000 1.230 33 P CA -0.092 63.135 63.100 0.211 0.000 0.788 33 P CB 0.453 32.188 31.700 0.057 0.000 0.949 34 F N -2.345 117.735 119.950 0.217 0.000 2.643 34 F HA 0.803 5.330 4.527 -0.000 0.000 0.314 34 F C -1.237 174.641 175.800 0.130 0.000 1.096 34 F CA -0.792 57.299 58.000 0.152 0.000 0.953 34 F CB 1.032 40.182 39.000 0.251 0.000 1.345 34 F HN 0.026 nan 8.300 nan 0.000 0.468 35 T N 2.829 117.514 114.554 0.218 0.000 2.881 35 T HA 0.615 4.965 4.350 -0.000 0.000 0.290 35 T C -0.811 174.032 174.700 0.238 0.000 1.000 35 T CA -0.411 61.743 62.100 0.091 0.000 0.978 35 T CB 1.388 70.282 68.868 0.043 0.000 0.997 35 T HN 0.585 nan 8.240 nan 0.000 0.443 36 I N 3.521 124.225 120.570 0.223 0.000 2.404 36 I HA 0.484 4.654 4.170 -0.000 0.000 0.293 36 I C 0.686 176.860 176.117 0.094 0.000 0.992 36 I CA -0.711 60.700 61.300 0.185 0.000 1.149 36 I CB 1.903 40.027 38.000 0.207 0.000 1.315 36 I HN 0.672 nan 8.210 nan 0.000 0.446 37 T N 0.087 114.681 114.554 0.067 0.000 2.942 37 T HA 0.440 4.790 4.350 -0.000 0.000 0.289 37 T C 0.301 175.021 174.700 0.032 0.000 1.044 37 T CA -0.766 61.359 62.100 0.042 0.000 1.023 37 T CB 1.662 70.550 68.868 0.033 0.000 1.123 37 T HN 0.562 nan 8.240 nan 0.000 0.512 38 S N -0.213 115.502 115.700 0.025 0.000 3.698 38 S HA -0.131 4.339 4.470 -0.000 0.000 0.338 38 S C 0.299 174.910 174.600 0.019 0.000 1.089 38 S CA 0.057 58.269 58.200 0.020 0.000 0.991 38 S CB -2.073 61.137 63.200 0.017 0.000 0.909 38 S HN 0.740 nan 8.310 nan 0.000 0.485 39 I N 1.592 122.175 120.570 0.022 0.000 2.578 39 I HA 0.099 4.269 4.170 -0.000 0.000 0.286 39 I C 1.328 177.458 176.117 0.022 0.000 1.126 39 I CA 0.209 61.519 61.300 0.016 0.000 1.380 39 I CB 0.086 38.097 38.000 0.019 0.000 1.408 39 I HN 0.311 nan 8.210 nan 0.000 0.532 40 R N 3.567 124.077 120.500 0.017 0.000 3.516 40 R HA -0.260 4.080 4.340 -0.000 0.000 0.271 40 R C 1.279 177.595 176.300 0.027 0.000 1.098 40 R CA 0.471 56.588 56.100 0.028 0.000 0.732 40 R CB -1.700 28.631 30.300 0.052 0.000 1.152 40 R HN 0.863 nan 8.270 nan 0.000 0.455 41 A N -0.104 122.729 122.820 0.021 0.000 2.019 41 A HA -0.023 4.297 4.320 -0.000 0.000 0.219 41 A C 2.036 179.630 177.584 0.017 0.000 1.164 41 A CA 1.655 53.704 52.037 0.019 0.000 0.644 41 A CB -0.031 18.978 19.000 0.016 0.000 0.805 41 A HN 0.547 nan 8.150 nan 0.000 0.449 42 G N -1.128 107.682 108.800 0.016 0.000 3.284 42 G HA2 0.260 4.220 3.960 -0.000 0.000 0.236 42 G HA3 0.260 4.220 3.960 -0.000 0.000 0.236 42 G C 0.441 175.350 174.900 0.016 0.000 1.158 42 G CA -0.479 44.629 45.100 0.014 0.000 0.774 42 G HN 0.188 nan 8.290 nan 0.000 0.545 43 R N 0.026 120.538 120.500 0.020 0.000 2.486 43 R HA 0.527 4.867 4.340 -0.000 0.000 0.286 43 R C 1.195 177.507 176.300 0.020 0.000 0.999 43 R CA -0.076 56.037 56.100 0.022 0.000 0.993 43 R CB 1.266 31.584 30.300 0.030 0.000 1.084 43 R HN -0.003 nan 8.270 nan 0.000 0.487 44 A N 2.770 125.600 122.820 0.017 0.000 1.948 44 A HA -0.165 4.154 4.320 -0.000 0.000 0.220 44 A C 0.385 177.979 177.584 0.016 0.000 1.177 44 A CA 1.510 53.556 52.037 0.014 0.000 0.636 44 A CB -0.070 18.937 19.000 0.012 0.000 0.815 44 A HN 0.504 nan 8.150 nan 0.000 0.449 45 K N 0.673 121.084 120.400 0.018 0.000 2.414 45 K HA 0.326 4.646 4.320 -0.000 0.000 0.251 45 K C -2.802 173.815 176.600 0.028 0.000 1.037 45 K CA -1.824 54.475 56.287 0.020 0.000 0.980 45 K CB 1.662 34.172 32.500 0.016 0.000 1.280 45 K HN 0.324 nan 8.250 nan 0.000 0.451 46 P HA 0.312 nan 4.420 nan 0.000 0.281 46 P C 0.332 177.659 177.300 0.045 0.000 1.281 46 P CA 0.080 63.201 63.100 0.035 0.000 0.811 46 P CB 1.019 32.736 31.700 0.027 0.000 1.154 47 G N -0.693 108.139 108.800 0.053 0.000 2.681 47 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.220 47 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.220 47 G C -0.822 174.140 174.900 0.103 0.000 1.353 47 G CA -0.545 44.591 45.100 0.060 0.000 0.872 47 G HN 0.582 nan 8.290 nan 0.000 0.557 48 L N 0.396 121.685 121.223 0.110 0.000 2.416 48 L HA 0.425 4.765 4.340 -0.000 0.000 0.272 48 L C 1.122 178.076 176.870 0.140 0.000 1.161 48 L CA -0.363 54.596 54.840 0.199 0.000 0.845 48 L CB 0.382 42.520 42.059 0.133 0.000 1.119 48 L HN 0.462 nan 8.230 nan 0.000 0.464 49 L N 3.059 124.346 121.223 0.107 0.000 2.431 49 L HA 0.363 4.703 4.340 -0.000 0.000 0.260 49 L C 1.536 178.296 176.870 -0.183 0.000 1.098 49 L CA -0.698 54.042 54.840 -0.166 0.000 0.800 49 L CB 0.708 42.512 42.059 -0.426 0.000 1.210 49 L HN 0.556 nan 8.230 nan 0.000 0.465 50 R N 0.355 120.771 120.500 -0.140 0.000 2.103 50 R HA -0.191 4.149 4.340 -0.000 0.000 0.242 50 R C 2.056 178.289 176.300 -0.111 0.000 1.142 50 R CA 1.730 57.776 56.100 -0.089 0.000 0.960 50 R CB -0.272 29.994 30.300 -0.056 0.000 0.858 50 R HN 0.680 nan 8.270 nan 0.000 0.439 51 Q N 0.271 119.953 119.800 -0.197 0.000 2.224 51 Q HA -0.168 4.172 4.340 -0.000 0.000 0.203 51 Q C 1.349 177.308 176.000 -0.068 0.000 0.970 51 Q CA 1.670 57.392 55.803 -0.135 0.000 0.865 51 Q CB -0.433 28.227 28.738 -0.129 0.000 0.922 51 Q HN 0.639 nan 8.270 nan 0.000 0.445 52 H N 0.779 119.832 119.070 -0.027 0.000 2.395 52 H HA 0.088 4.644 4.556 -0.000 0.000 0.299 52 H C 2.297 177.597 175.328 -0.046 0.000 1.070 52 H CA 0.958 56.982 56.048 -0.039 0.000 1.356 52 H CB 0.173 29.921 29.762 -0.025 0.000 1.401 52 H HN 0.079 nan 8.280 nan 0.000 0.524 53 L N 0.184 121.450 121.223 0.073 0.000 2.083 53 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 53 L C 2.350 179.214 176.870 -0.010 0.000 1.083 53 L CA 1.235 56.092 54.840 0.029 0.000 0.752 53 L CB -0.543 41.526 42.059 0.018 0.000 0.899 53 L HN 0.336 nan 8.230 nan 0.000 0.433 54 T N 0.083 114.621 114.554 -0.026 0.000 2.720 54 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 54 T C 2.032 176.648 174.700 -0.140 0.000 1.037 54 T CA 1.376 63.440 62.100 -0.060 0.000 1.144 54 T CB -0.217 68.626 68.868 -0.042 0.000 0.864 54 T HN 0.463 nan 8.240 nan 0.000 0.444 55 A N 0.914 123.662 122.820 -0.120 0.000 1.902 55 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 55 A C 2.586 180.056 177.584 -0.190 0.000 1.181 55 A CA 1.251 53.179 52.037 -0.181 0.000 0.623 55 A CB -0.957 17.967 19.000 -0.127 0.000 0.818 55 A HN 0.358 nan 8.150 nan 0.000 0.443 56 V N 0.403 120.250 119.914 -0.112 0.000 2.407 56 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 56 V C 2.480 178.548 176.094 -0.044 0.000 1.055 56 V CA 2.075 64.327 62.300 -0.080 0.000 1.049 56 V CB -0.550 31.264 31.823 -0.015 0.000 0.662 56 V HN 0.405 nan 8.190 nan 0.000 0.455 57 K N 0.411 120.773 120.400 -0.063 0.000 2.097 57 K HA 0.012 4.332 4.320 -0.000 0.000 0.205 57 K C 2.247 178.775 176.600 -0.120 0.000 1.050 57 K CA 1.466 57.730 56.287 -0.039 0.000 0.938 57 K CB -0.727 31.768 32.500 -0.009 0.000 0.718 57 K HN 0.477 nan 8.250 nan 0.000 0.442 58 A N 1.419 124.012 122.820 -0.378 0.000 1.898 58 A HA -0.020 4.299 4.320 -0.000 0.000 0.216 58 A C 2.422 179.764 177.584 -0.403 0.000 1.181 58 A CA 1.850 53.378 52.037 -0.848 0.000 0.620 58 A CB -0.586 17.490 19.000 -1.539 0.000 0.819 58 A HN 0.263 nan 8.150 nan 0.000 0.442 59 A N -0.757 121.909 122.820 -0.257 0.000 1.883 59 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 59 A C 2.294 179.951 177.584 0.122 0.000 1.186 59 A CA 2.384 54.371 52.037 -0.083 0.000 0.624 59 A CB -1.399 17.516 19.000 -0.140 0.000 0.822 59 A HN 0.427 nan 8.150 nan 0.000 0.444 60 T N -0.563 114.096 114.554 0.176 0.000 2.759 60 T HA -0.175 4.175 4.350 -0.000 0.000 0.269 60 T C 1.835 176.596 174.700 0.102 0.000 1.042 60 T CA 1.649 63.859 62.100 0.182 0.000 1.140 60 T CB -0.213 68.740 68.868 0.142 0.000 0.864 60 T HN 0.727 nan 8.240 nan 0.000 0.455 61 E N 0.896 121.156 120.200 0.100 0.000 2.072 61 E HA -0.091 4.258 4.350 -0.000 0.000 0.191 61 E C 2.191 178.878 176.600 0.145 0.000 0.985 61 E CA 0.946 57.444 56.400 0.163 0.000 0.801 61 E CB -0.191 29.692 29.700 0.305 0.000 0.750 61 E HN 0.731 nan 8.360 nan 0.000 0.452 62 I N -1.114 119.463 120.570 0.011 0.000 2.928 62 I HA -0.005 4.165 4.170 -0.000 0.000 0.266 62 I C 1.861 178.017 176.117 0.065 0.000 1.234 62 I CA 0.602 61.858 61.300 -0.073 0.000 1.483 62 I CB -0.166 37.636 38.000 -0.329 0.000 1.097 62 I HN 0.208 nan 8.210 nan 0.000 0.455 63 C N -0.151 119.192 119.300 0.072 0.000 3.386 63 C HA 0.683 5.143 4.460 -0.000 0.000 0.279 63 C C 1.510 176.516 174.990 0.026 0.000 1.508 63 C CA -0.200 58.858 59.018 0.065 0.000 1.801 63 C CB -0.743 27.043 27.740 0.077 0.000 2.798 63 C HN 0.727 nan 8.230 nan 0.000 0.605 64 G N 1.933 110.754 108.800 0.035 0.000 2.366 64 G HA2 0.155 4.114 3.960 -0.000 0.000 0.299 64 G HA3 0.155 4.114 3.960 -0.000 0.000 0.299 64 G C 0.398 175.255 174.900 -0.072 0.000 1.020 64 G CA 0.607 45.709 45.100 0.002 0.000 1.026 64 G HN 1.700 nan 8.290 nan 0.000 0.512 65 A N -0.317 122.423 122.820 -0.133 0.000 2.425 65 A HA 0.697 5.017 4.320 -0.000 0.000 0.242 65 A C 0.848 178.281 177.584 -0.252 0.000 1.077 65 A CA 0.881 52.714 52.037 -0.340 0.000 0.781 65 A CB 0.540 19.099 19.000 -0.735 0.000 1.020 65 A HN 0.787 nan 8.150 nan 0.000 0.494 66 T N 1.381 115.758 114.554 -0.295 0.000 2.767 66 T HA 0.532 4.882 4.350 -0.000 0.000 0.284 66 T C -0.481 174.089 174.700 -0.216 0.000 0.973 66 T CA -0.183 61.802 62.100 -0.193 0.000 0.996 66 T CB 0.729 69.509 68.868 -0.148 0.000 0.927 66 T HN 0.481 nan 8.240 nan 0.000 0.456 67 V N 3.649 123.493 119.914 -0.118 0.000 2.789 67 V HA 0.507 4.627 4.120 -0.000 0.000 0.311 67 V C -0.435 175.636 176.094 -0.037 0.000 1.073 67 V CA -1.007 61.254 62.300 -0.065 0.000 0.921 67 V CB 2.303 34.139 31.823 0.021 0.000 1.009 67 V HN 0.843 nan 8.190 nan 0.000 0.426 68 E N 1.723 121.904 120.200 -0.033 0.000 2.222 68 E HA 0.625 4.975 4.350 -0.000 0.000 0.267 68 E C 0.615 177.211 176.600 -0.007 0.000 0.884 68 E CA -0.137 56.251 56.400 -0.020 0.000 0.764 68 E CB 1.944 31.628 29.700 -0.027 0.000 1.169 68 E HN 1.098 nan 8.360 nan 0.000 0.413 69 G N 1.711 110.512 108.800 0.003 0.000 2.141 69 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.242 69 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.242 69 G C 0.371 175.284 174.900 0.021 0.000 0.982 69 G CA -0.013 45.094 45.100 0.011 0.000 0.662 69 G HN 0.660 nan 8.290 nan 0.000 0.527 70 A N 0.370 123.205 122.820 0.025 0.000 3.091 70 A HA 0.631 4.951 4.320 -0.000 0.000 0.264 70 A C 0.487 178.089 177.584 0.029 0.000 1.673 70 A CA 0.453 52.510 52.037 0.034 0.000 1.362 70 A CB -0.051 18.975 19.000 0.043 0.000 1.137 70 A HN 0.524 nan 8.150 nan 0.000 0.617 71 E N -0.020 120.198 120.200 0.029 0.000 2.367 71 E HA 0.366 4.716 4.350 -0.000 0.000 0.273 71 E C -1.198 175.419 176.600 0.028 0.000 0.903 71 E CA -1.174 55.241 56.400 0.025 0.000 0.764 71 E CB 1.976 31.688 29.700 0.019 0.000 1.252 71 E HN 0.389 nan 8.360 nan 0.000 0.446 72 L N 1.620 122.857 121.223 0.022 0.000 2.559 72 L HA 0.187 4.527 4.340 -0.000 0.000 0.274 72 L C 1.096 177.981 176.870 0.025 0.000 1.205 72 L CA 2.094 56.947 54.840 0.021 0.000 0.907 72 L CB -0.195 41.871 42.059 0.012 0.000 1.153 72 L HN 0.854 nan 8.230 nan 0.000 0.490 73 G N 2.425 111.244 108.800 0.033 0.000 2.199 73 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.254 73 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.254 73 G C 0.535 175.455 174.900 0.034 0.000 0.982 73 G CA 0.364 45.483 45.100 0.032 0.000 0.632 73 G HN 1.011 nan 8.290 nan 0.000 0.529 74 S N -0.086 115.635 115.700 0.035 0.000 2.549 74 S HA 0.398 4.868 4.470 -0.000 0.000 0.286 74 S C 1.230 175.852 174.600 0.036 0.000 1.314 74 S CA 0.786 59.005 58.200 0.032 0.000 1.062 74 S CB 0.852 64.070 63.200 0.030 0.000 0.865 74 S HN 0.457 nan 8.310 nan 0.000 0.498 75 Q N 2.221 122.039 119.800 0.029 0.000 2.282 75 Q HA 0.224 4.564 4.340 -0.000 0.000 0.206 75 Q C 0.336 176.354 176.000 0.029 0.000 0.878 75 Q CA 0.043 55.864 55.803 0.030 0.000 0.944 75 Q CB 0.492 29.245 28.738 0.025 0.000 1.100 75 Q HN 0.597 nan 8.270 nan 0.000 0.509 76 R N 0.816 121.332 120.500 0.027 0.000 2.574 76 R HA 0.478 4.818 4.340 -0.000 0.000 0.288 76 R C -2.105 174.208 176.300 0.022 0.000 1.004 76 R CA -0.667 55.449 56.100 0.027 0.000 0.895 76 R CB 1.217 31.529 30.300 0.019 0.000 1.191 76 R HN 0.009 nan 8.270 nan 0.000 0.444 77 L N 5.314 126.552 121.223 0.025 0.000 2.381 77 L HA 0.543 4.883 4.340 -0.000 0.000 0.274 77 L C -1.794 175.042 176.870 -0.057 0.000 0.988 77 L CA -0.612 54.229 54.840 0.001 0.000 0.824 77 L CB 1.871 43.946 42.059 0.026 0.000 1.263 77 L HN 0.743 nan 8.230 nan 0.000 0.410 78 L N 5.094 126.269 121.223 -0.080 0.000 2.313 78 L HA 0.618 4.958 4.340 -0.000 0.000 0.283 78 L C -1.732 175.043 176.870 -0.157 0.000 1.013 78 L CA -0.497 54.258 54.840 -0.142 0.000 0.816 78 L CB 1.384 43.393 42.059 -0.083 0.000 1.236 78 L HN 0.723 nan 8.230 nan 0.000 0.419 79 F N 5.460 125.090 119.950 -0.534 0.000 2.539 79 F HA 0.526 5.053 4.527 -0.000 0.000 0.328 79 F C -0.707 174.914 175.800 -0.299 0.000 1.148 79 F CA -0.595 57.125 58.000 -0.466 0.000 0.940 79 F CB 1.068 39.618 39.000 -0.749 0.000 1.194 79 F HN 0.460 nan 8.300 nan 0.000 0.438 80 R N 8.261 128.402 120.500 -0.598 0.000 2.310 80 R HA 0.480 4.820 4.340 -0.000 0.000 0.316 80 R C -2.898 173.061 176.300 -0.569 0.000 1.004 80 R CA -2.086 53.770 56.100 -0.408 0.000 0.900 80 R CB 1.248 31.409 30.300 -0.232 0.000 1.152 80 R HN 0.332 nan 8.270 nan 0.000 0.513 81 P HA 0.222 nan 4.420 nan 0.000 0.277 81 P C -0.424 176.783 177.300 -0.155 0.000 1.240 81 P CA -0.143 62.750 63.100 -0.346 0.000 0.798 81 P CB 1.754 33.451 31.700 -0.004 0.000 0.979 82 G N 0.918 109.651 108.800 -0.111 0.000 2.702 82 G HA2 0.371 4.331 3.960 -0.000 0.000 0.254 82 G HA3 0.371 4.331 3.960 -0.000 0.000 0.254 82 G C -0.663 174.243 174.900 0.010 0.000 1.380 82 G CA -0.445 44.631 45.100 -0.040 0.000 1.042 82 G HN 0.404 nan 8.290 nan 0.000 0.557 83 T N 0.561 115.132 114.554 0.029 0.000 2.888 83 T HA 0.276 4.625 4.350 -0.000 0.000 0.301 83 T C 0.408 175.154 174.700 0.075 0.000 1.001 83 T CA -0.141 61.992 62.100 0.056 0.000 1.147 83 T CB 1.135 70.036 68.868 0.056 0.000 0.931 83 T HN 0.250 nan 8.240 nan 0.000 0.541 84 V N 5.612 125.583 119.914 0.095 0.000 2.479 84 V HA 0.183 4.303 4.120 -0.000 0.000 0.281 84 V C 0.601 176.774 176.094 0.131 0.000 1.031 84 V CA -0.175 62.191 62.300 0.111 0.000 1.038 84 V CB 0.075 31.973 31.823 0.125 0.000 0.981 84 V HN 0.693 nan 8.190 nan 0.000 0.478 85 R N 3.599 124.194 120.500 0.158 0.000 2.346 85 R HA 0.577 4.917 4.340 -0.000 0.000 0.311 85 R C 0.636 177.081 176.300 0.241 0.000 0.983 85 R CA -0.100 56.108 56.100 0.179 0.000 0.880 85 R CB 1.168 31.579 30.300 0.186 0.000 1.100 85 R HN 0.866 nan 8.270 nan 0.000 0.453 86 G N 0.538 109.441 108.800 0.171 0.000 2.594 86 G HA2 0.462 4.422 3.960 -0.000 0.000 0.243 86 G HA3 0.462 4.422 3.960 -0.000 0.000 0.243 86 G C -0.031 174.943 174.900 0.123 0.000 1.229 86 G CA 0.366 45.568 45.100 0.169 0.000 0.843 86 G HN 0.724 nan 8.290 nan 0.000 0.578 87 G N -0.115 108.718 108.800 0.055 0.000 2.345 87 G HA2 0.338 4.298 3.960 -0.000 0.000 0.285 87 G HA3 0.338 4.298 3.960 -0.000 0.000 0.285 87 G C -1.872 172.810 174.900 -0.364 0.000 1.297 87 G CA -0.757 44.216 45.100 -0.212 0.000 0.875 87 G HN 0.589 nan 8.290 nan 0.000 0.506 88 D N 0.392 120.497 120.400 -0.492 0.000 2.233 88 D HA 0.615 5.255 4.640 -0.000 0.000 0.240 88 D C -1.037 174.886 176.300 -0.628 0.000 1.074 88 D CA 0.382 54.151 54.000 -0.385 0.000 0.838 88 D CB 1.344 42.013 40.800 -0.218 0.000 1.124 88 D HN 0.262 nan 8.370 nan 0.000 0.475 89 Y N 0.768 120.969 120.300 -0.165 0.000 2.462 89 Y HA 0.482 5.031 4.550 -0.000 0.000 0.346 89 Y C 0.480 176.075 175.900 -0.508 0.000 0.976 89 Y CA -0.880 56.998 58.100 -0.370 0.000 1.044 89 Y CB 2.008 40.246 38.460 -0.371 0.000 1.230 89 Y HN -0.039 nan 8.280 nan 0.000 0.455 90 R N 2.704 122.884 120.500 -0.534 0.000 2.532 90 R HA 0.605 4.945 4.340 -0.000 0.000 0.297 90 R C -2.001 173.941 176.300 -0.598 0.000 0.984 90 R CA -0.725 55.110 56.100 -0.442 0.000 0.884 90 R CB 1.658 31.838 30.300 -0.199 0.000 1.182 90 R HN 0.447 nan 8.270 nan 0.000 0.442 91 F N 0.784 120.762 119.950 0.046 0.000 2.563 91 F HA 0.702 5.229 4.527 -0.000 0.000 0.316 91 F C -0.009 175.798 175.800 0.012 0.000 1.076 91 F CA -1.091 56.925 58.000 0.027 0.000 0.921 91 F CB 2.228 41.235 39.000 0.012 0.000 1.209 91 F HN 0.506 nan 8.300 nan 0.000 0.462 92 A N 3.340 126.281 122.820 0.200 0.000 2.335 92 A HA 0.738 5.058 4.320 -0.000 0.000 0.304 92 A C -1.291 176.343 177.584 0.083 0.000 1.118 92 A CA -0.585 51.515 52.037 0.104 0.000 0.757 92 A CB 0.950 19.990 19.000 0.067 0.000 1.188 92 A HN 0.855 nan 8.150 nan 0.000 0.460 93 I N 2.738 123.342 120.570 0.056 0.000 2.392 93 I HA 0.667 4.837 4.170 -0.000 0.000 0.295 93 I C 0.760 176.891 176.117 0.023 0.000 0.985 93 I CA -0.236 61.083 61.300 0.031 0.000 1.221 93 I CB 1.467 39.477 38.000 0.017 0.000 1.366 93 I HN 0.680 nan 8.210 nan 0.000 0.467 94 G N 3.292 112.102 108.800 0.016 0.000 2.580 94 G HA2 0.321 4.281 3.960 -0.000 0.000 0.278 94 G HA3 0.321 4.281 3.960 -0.000 0.000 0.278 94 G C 0.190 175.100 174.900 0.016 0.000 1.212 94 G CA -0.105 45.003 45.100 0.013 0.000 0.939 94 G HN 0.845 nan 8.290 nan 0.000 0.513 95 S N -1.521 114.188 115.700 0.015 0.000 3.587 95 S HA -0.114 4.356 4.470 -0.000 0.000 0.337 95 S C 1.358 175.995 174.600 0.063 0.000 1.119 95 S CA 1.397 59.615 58.200 0.029 0.000 0.976 95 S CB -1.665 61.559 63.200 0.040 0.000 0.922 95 S HN 2.620 nan 8.310 nan 0.000 0.503 96 A N -2.145 120.701 122.820 0.043 0.000 2.860 96 A HA -0.009 4.310 4.320 -0.000 0.000 0.267 96 A C 1.048 178.687 177.584 0.092 0.000 1.421 96 A CA 1.375 53.454 52.037 0.070 0.000 0.831 96 A CB -2.185 16.870 19.000 0.092 0.000 1.041 96 A HN 2.129 nan 8.150 nan 0.000 0.623 97 G N -0.426 108.408 108.800 0.057 0.000 2.594 97 G HA2 0.468 4.428 3.960 -0.000 0.000 0.243 97 G HA3 0.468 4.428 3.960 -0.000 0.000 0.243 97 G C 0.274 175.185 174.900 0.018 0.000 1.229 97 G CA 0.488 45.610 45.100 0.037 0.000 0.843 97 G HN 0.999 nan 8.290 nan 0.000 0.578 98 S N -0.101 115.603 115.700 0.006 0.000 2.481 98 S HA 0.030 4.500 4.470 -0.000 0.000 0.282 98 S C 1.456 176.042 174.600 -0.023 0.000 1.243 98 S CA -0.757 57.435 58.200 -0.013 0.000 1.078 98 S CB 0.520 63.708 63.200 -0.020 0.000 0.916 98 S HN 0.616 nan 8.310 nan 0.000 0.495 99 C N 2.997 122.280 119.300 -0.028 0.000 2.401 99 C HA -0.136 4.324 4.460 -0.000 0.000 0.276 99 C C 2.977 177.950 174.990 -0.029 0.000 1.233 99 C CA 1.488 60.494 59.018 -0.021 0.000 1.753 99 C CB -1.695 26.025 27.740 -0.033 0.000 2.029 99 C HN 1.019 nan 8.230 nan 0.000 0.478 100 T N -0.813 113.713 114.554 -0.047 0.000 3.055 100 T HA 0.035 4.385 4.350 -0.000 0.000 0.265 100 T C 1.517 176.185 174.700 -0.053 0.000 1.111 100 T CA 0.846 62.917 62.100 -0.048 0.000 1.118 100 T CB -0.411 68.420 68.868 -0.061 0.000 0.909 100 T HN 0.505 nan 8.240 nan 0.000 0.501 101 L N 0.576 121.764 121.223 -0.057 0.000 2.141 101 L HA 0.007 4.347 4.340 -0.000 0.000 0.209 101 L C 2.825 179.643 176.870 -0.086 0.000 1.094 101 L CA 0.617 55.415 54.840 -0.070 0.000 0.763 101 L CB -0.567 41.459 42.059 -0.055 0.000 0.908 101 L HN 0.176 nan 8.230 nan 0.000 0.437 102 V N 0.176 120.044 119.914 -0.077 0.000 2.358 102 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 102 V C 2.419 178.447 176.094 -0.110 0.000 1.047 102 V CA 1.453 63.683 62.300 -0.117 0.000 1.035 102 V CB -0.290 31.471 31.823 -0.103 0.000 0.658 102 V HN 0.329 nan 8.190 nan 0.000 0.452 103 L N -0.295 120.896 121.223 -0.054 0.000 2.042 103 L HA -0.282 4.058 4.340 -0.000 0.000 0.210 103 L C 2.651 179.471 176.870 -0.084 0.000 1.076 103 L CA 2.085 56.901 54.840 -0.039 0.000 0.749 103 L CB -0.629 41.427 42.059 -0.005 0.000 0.893 103 L HN 0.401 nan 8.230 nan 0.000 0.432 104 Q N -0.514 119.234 119.800 -0.086 0.000 2.181 104 Q HA -0.201 4.139 4.340 -0.000 0.000 0.205 104 Q C 1.960 177.859 176.000 -0.169 0.000 0.980 104 Q CA 2.058 57.799 55.803 -0.105 0.000 0.862 104 Q CB 0.056 28.737 28.738 -0.094 0.000 0.905 104 Q HN 0.470 nan 8.270 nan 0.000 0.429 105 T N 0.002 114.448 114.554 -0.180 0.000 2.770 105 T HA -0.102 4.248 4.350 -0.000 0.000 0.263 105 T C 1.786 176.336 174.700 -0.251 0.000 1.039 105 T CA 1.618 63.584 62.100 -0.223 0.000 1.142 105 T CB -0.119 68.614 68.868 -0.225 0.000 0.868 105 T HN 0.415 nan 8.240 nan 0.000 0.435 106 V N -0.417 119.359 119.914 -0.231 0.000 2.992 106 V HA 0.241 4.361 4.120 -0.000 0.000 0.250 106 V C 2.231 178.167 176.094 -0.263 0.000 1.090 106 V CA 0.712 62.875 62.300 -0.228 0.000 1.101 106 V CB -1.040 30.666 31.823 -0.196 0.000 0.743 106 V HN 0.353 nan 8.190 nan 0.000 0.468 107 L N 0.181 121.233 121.223 -0.285 0.000 2.093 107 L HA 0.008 4.347 4.340 -0.000 0.000 0.208 107 L C 0.077 176.343 176.870 -1.007 0.000 1.085 107 L CA 1.661 56.270 54.840 -0.385 0.000 0.755 107 L CB -1.716 40.239 42.059 -0.174 0.000 0.904 107 L HN 0.351 nan 8.230 nan 0.000 0.435 108 P HA -0.133 nan 4.420 nan 0.000 0.218 108 P C 1.416 178.314 177.300 -0.669 0.000 1.149 108 P CA 1.551 63.583 63.100 -1.781 0.000 0.817 108 P CB 0.030 31.140 31.700 -0.982 0.000 0.785 109 A N -0.464 122.135 122.820 -0.368 0.000 1.930 109 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 109 A C 2.109 179.719 177.584 0.043 0.000 1.175 109 A CA 1.234 53.227 52.037 -0.073 0.000 0.627 109 A CB -1.623 17.323 19.000 -0.089 0.000 0.815 109 A HN 0.127 nan 8.150 nan 0.000 0.443 110 L N -1.478 119.687 121.223 -0.097 0.000 2.362 110 L HA -0.161 4.179 4.340 -0.000 0.000 0.219 110 L C 2.125 179.090 176.870 0.158 0.000 1.134 110 L CA 0.241 55.103 54.840 0.037 0.000 0.807 110 L CB -0.464 41.611 42.059 0.026 0.000 0.927 110 L HN 0.567 nan 8.230 nan 0.000 0.447 111 W N -0.478 120.872 121.300 0.083 0.000 2.424 111 W HA -0.141 4.519 4.660 -0.000 0.000 0.264 111 W C 1.456 177.766 176.519 -0.349 0.000 1.229 111 W CA 0.556 57.833 57.345 -0.113 0.000 1.208 111 W CB -0.877 28.506 29.460 -0.127 0.000 1.127 111 W HN 0.149 nan 8.180 nan 0.000 0.588 112 F N -0.740 119.354 119.950 0.239 0.000 2.698 112 F HA 0.495 5.022 4.527 -0.000 0.000 0.304 112 F C 1.292 177.165 175.800 0.122 0.000 1.108 112 F CA -0.725 57.380 58.000 0.175 0.000 1.263 112 F CB -0.751 38.347 39.000 0.164 0.000 1.013 112 F HN -0.310 nan 8.300 nan 0.000 0.532 113 A N 0.411 123.360 122.820 0.216 0.000 2.346 113 A HA 0.236 4.556 4.320 -0.000 0.000 0.252 113 A C 0.866 178.531 177.584 0.135 0.000 1.089 113 A CA 0.037 52.176 52.037 0.170 0.000 0.797 113 A CB 0.075 19.170 19.000 0.158 0.000 1.047 113 A HN 0.325 nan 8.150 nan 0.000 0.494 114 D N -0.695 119.776 120.400 0.119 0.000 2.352 114 D HA 0.411 5.051 4.640 -0.000 0.000 0.236 114 D C 0.367 176.710 176.300 0.071 0.000 1.148 114 D CA 0.661 54.716 54.000 0.091 0.000 0.844 114 D CB -0.264 40.586 40.800 0.084 0.000 0.933 114 D HN 0.869 nan 8.370 nan 0.000 0.507 115 G N -0.607 108.238 108.800 0.075 0.000 2.356 115 G HA2 0.417 4.377 3.960 -0.000 0.000 0.294 115 G HA3 0.417 4.377 3.960 -0.000 0.000 0.294 115 G C -3.315 171.626 174.900 0.068 0.000 1.423 115 G CA -1.170 43.964 45.100 0.057 0.000 0.806 115 G HN -0.075 nan 8.290 nan 0.000 0.527 116 P HA 0.563 nan 4.420 nan 0.000 0.274 116 P C -0.509 176.834 177.300 0.072 0.000 1.237 116 P CA -0.229 62.906 63.100 0.058 0.000 0.793 116 P CB 1.500 33.219 31.700 0.032 0.000 0.977 117 S N 0.172 115.928 115.700 0.094 0.000 2.588 117 S HA 0.671 5.141 4.470 -0.000 0.000 0.275 117 S C -0.907 173.754 174.600 0.102 0.000 1.130 117 S CA -0.750 57.523 58.200 0.123 0.000 0.855 117 S CB 2.057 65.389 63.200 0.220 0.000 1.116 117 S HN 0.452 nan 8.310 nan 0.000 0.472 118 R N 1.156 121.713 120.500 0.094 0.000 2.575 118 R HA 0.731 5.071 4.340 -0.000 0.000 0.293 118 R C -2.132 174.237 176.300 0.115 0.000 0.983 118 R CA -0.443 55.702 56.100 0.075 0.000 0.887 118 R CB 1.277 31.588 30.300 0.018 0.000 1.184 118 R HN 0.479 nan 8.270 nan 0.000 0.445 119 V N 3.467 123.449 119.914 0.114 0.000 2.487 119 V HA 0.387 4.506 4.120 -0.000 0.000 0.298 119 V C -0.592 175.539 176.094 0.062 0.000 1.028 119 V CA -0.705 61.669 62.300 0.124 0.000 0.860 119 V CB 1.649 33.584 31.823 0.187 0.000 0.991 119 V HN 0.805 nan 8.190 nan 0.000 0.427 120 E N 3.656 123.864 120.200 0.013 0.000 2.210 120 E HA 0.728 5.078 4.350 -0.000 0.000 0.266 120 E C -1.877 174.741 176.600 0.029 0.000 0.883 120 E CA -0.482 55.921 56.400 0.005 0.000 0.761 120 E CB 2.232 31.916 29.700 -0.027 0.000 1.156 120 E HN 0.467 nan 8.360 nan 0.000 0.412 121 V N 3.304 123.251 119.914 0.054 0.000 2.656 121 V HA 0.404 4.524 4.120 -0.000 0.000 0.307 121 V C -0.287 175.830 176.094 0.038 0.000 1.051 121 V CA -0.758 61.597 62.300 0.092 0.000 0.893 121 V CB 1.727 33.617 31.823 0.113 0.000 0.999 121 V HN 0.784 nan 8.190 nan 0.000 0.426 122 S N 2.569 118.294 115.700 0.042 0.000 2.578 122 S HA 1.022 5.492 4.470 -0.000 0.000 0.301 122 S C 0.078 174.688 174.600 0.017 0.000 1.091 122 S CA 0.173 58.382 58.200 0.015 0.000 1.032 122 S CB 2.103 65.310 63.200 0.011 0.000 1.064 122 S HN 1.833 nan 8.310 nan 0.000 0.508 123 G N 0.590 109.390 108.800 0.000 0.000 2.439 123 G HA2 0.419 4.379 3.960 -0.000 0.000 0.186 123 G HA3 0.419 4.379 3.960 -0.000 0.000 0.186 123 G C -0.153 174.742 174.900 -0.009 0.000 1.260 123 G CA -0.365 44.737 45.100 0.004 0.000 1.020 123 G HN 1.305 nan 8.290 nan 0.000 0.470 124 G N -0.683 108.116 108.800 -0.002 0.000 2.444 124 G HA2 0.566 4.526 3.960 -0.000 0.000 0.268 124 G HA3 0.566 4.526 3.960 -0.000 0.000 0.268 124 G C 0.896 175.757 174.900 -0.065 0.000 1.203 124 G CA 1.188 46.279 45.100 -0.013 0.000 0.835 124 G HN 1.609 nan 8.290 nan 0.000 0.543 125 T N -1.820 112.656 114.554 -0.130 0.000 2.975 125 T HA 0.189 4.539 4.350 -0.000 0.000 0.261 125 T C 0.250 174.834 174.700 -0.193 0.000 0.984 125 T CA 0.083 62.079 62.100 -0.173 0.000 0.911 125 T CB 0.610 69.335 68.868 -0.239 0.000 1.127 125 T HN 0.309 nan 8.240 nan 0.000 0.514 126 D N 1.953 122.229 120.400 -0.207 0.000 2.957 126 D HA 0.331 4.971 4.640 -0.000 0.000 0.352 126 D C -0.604 175.743 176.300 0.077 0.000 1.352 126 D CA -0.459 53.451 54.000 -0.149 0.000 0.831 126 D CB 0.208 40.719 40.800 -0.482 0.000 1.147 126 D HN 0.213 nan 8.370 nan 0.000 0.467 127 N N 1.137 119.885 118.700 0.081 0.000 2.466 127 N HA 0.403 5.143 4.740 -0.000 0.000 0.294 127 N C -2.460 173.156 175.510 0.177 0.000 1.129 127 N CA -1.447 51.675 53.050 0.119 0.000 0.931 127 N CB 1.118 39.643 38.487 0.063 0.000 1.193 127 N HN -0.064 nan 8.380 nan 0.000 0.500 128 P HA 0.131 nan 4.420 nan 0.000 0.270 128 P C -0.122 177.198 177.300 0.034 0.000 1.223 128 P CA 0.107 63.225 63.100 0.031 0.000 0.785 128 P CB 0.444 32.107 31.700 -0.061 0.000 0.923 129 S N -2.066 113.636 115.700 0.004 0.000 3.593 129 S HA -0.003 4.467 4.470 -0.000 0.000 0.301 129 S C 0.088 174.688 174.600 -0.000 0.000 1.209 129 S CA 1.093 59.301 58.200 0.013 0.000 0.878 129 S CB -1.990 61.231 63.200 0.035 0.000 1.000 129 S HN 0.994 nan 8.310 nan 0.000 0.578 130 A N 0.286 123.094 122.820 -0.019 0.000 2.587 130 A HA 0.796 5.116 4.320 -0.000 0.000 0.293 130 A C -3.258 174.232 177.584 -0.157 0.000 1.087 130 A CA -1.704 50.288 52.037 -0.074 0.000 0.692 130 A CB 1.199 20.168 19.000 -0.052 0.000 1.291 130 A HN 0.026 nan 8.150 nan 0.000 0.407 131 P HA 0.412 nan 4.420 nan 0.000 0.276 131 P C -2.670 174.467 177.300 -0.272 0.000 1.243 131 P CA -1.119 61.798 63.100 -0.303 0.000 0.768 131 P CB 0.053 31.677 31.700 -0.127 0.000 0.856 132 P HA 0.021 nan 4.420 nan 0.000 0.269 132 P C 0.812 178.011 177.300 -0.169 0.000 1.209 132 P CA 0.065 62.915 63.100 -0.416 0.000 0.776 132 P CB 0.470 31.748 31.700 -0.704 0.000 0.876 133 A N 2.527 125.256 122.820 -0.152 0.000 1.948 133 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 133 A C 1.649 179.196 177.584 -0.062 0.000 1.177 133 A CA 1.997 53.977 52.037 -0.094 0.000 0.636 133 A CB -1.225 17.698 19.000 -0.128 0.000 0.815 133 A HN 0.468 nan 8.150 nan 0.000 0.449 134 D N -1.660 118.698 120.400 -0.070 0.000 2.224 134 D HA -0.057 4.582 4.640 -0.000 0.000 0.205 134 D C 1.470 177.749 176.300 -0.036 0.000 0.965 134 D CA 0.786 54.760 54.000 -0.044 0.000 0.852 134 D CB -0.301 40.483 40.800 -0.026 0.000 0.947 134 D HN 0.539 nan 8.370 nan 0.000 0.494 135 F N 1.087 120.928 119.950 -0.181 0.000 2.128 135 F HA -0.128 4.399 4.527 -0.000 0.000 0.295 135 F C 1.974 177.698 175.800 -0.127 0.000 1.100 135 F CA 0.876 58.771 58.000 -0.175 0.000 1.260 135 F CB 0.026 38.889 39.000 -0.227 0.000 1.009 135 F HN -0.182 nan 8.300 nan 0.000 0.476 136 I N 0.830 121.441 120.570 0.068 0.000 2.163 136 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 136 I C 2.592 178.647 176.117 -0.103 0.000 1.085 136 I CA 1.620 62.915 61.300 -0.008 0.000 1.347 136 I CB -1.450 36.576 38.000 0.043 0.000 1.044 136 I HN 0.234 nan 8.210 nan 0.000 0.408 137 R N 0.783 121.232 120.500 -0.084 0.000 2.066 137 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 137 R C 2.290 178.517 176.300 -0.121 0.000 1.131 137 R CA 1.394 57.445 56.100 -0.082 0.000 0.955 137 R CB 0.054 30.321 30.300 -0.055 0.000 0.851 137 R HN 0.300 nan 8.270 nan 0.000 0.432 138 R N -1.097 119.305 120.500 -0.162 0.000 2.282 138 R HA 0.128 4.468 4.340 -0.000 0.000 0.195 138 R C 1.652 177.802 176.300 -0.249 0.000 0.909 138 R CA 0.107 56.108 56.100 -0.166 0.000 1.039 138 R CB 0.789 31.017 30.300 -0.120 0.000 1.015 138 R HN 0.080 nan 8.270 nan 0.000 0.513 139 V N -0.162 119.495 119.914 -0.428 0.000 2.854 139 V HA -0.019 4.101 4.120 -0.000 0.000 0.236 139 V C 1.552 177.355 176.094 -0.485 0.000 1.157 139 V CA 0.449 62.410 62.300 -0.564 0.000 1.187 139 V CB -0.075 31.104 31.823 -1.073 0.000 0.949 139 V HN 0.093 nan 8.190 nan 0.000 0.488 140 L N 0.518 121.420 121.223 -0.534 0.000 2.068 140 L HA 0.013 4.353 4.340 -0.000 0.000 0.204 140 L C 2.281 179.051 176.870 -0.167 0.000 1.076 140 L CA 2.011 56.680 54.840 -0.286 0.000 0.753 140 L CB -0.562 41.406 42.059 -0.151 0.000 0.910 140 L HN 0.335 nan 8.230 nan 0.000 0.439 141 E N -0.352 119.760 120.200 -0.146 0.000 2.110 141 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 141 E C -0.590 175.942 176.600 -0.113 0.000 0.988 141 E CA 1.383 57.721 56.400 -0.102 0.000 0.804 141 E CB -0.868 28.793 29.700 -0.065 0.000 0.745 141 E HN 0.493 nan 8.360 nan 0.000 0.458 142 P HA -0.146 nan 4.420 nan 0.000 0.217 142 P C 1.171 178.410 177.300 -0.102 0.000 1.150 142 P CA 1.060 64.102 63.100 -0.097 0.000 0.832 142 P CB 0.067 31.710 31.700 -0.096 0.000 0.787 143 L N -1.652 119.502 121.223 -0.115 0.000 2.072 143 L HA -0.095 4.245 4.340 -0.000 0.000 0.205 143 L C 2.421 179.218 176.870 -0.121 0.000 1.079 143 L CA 1.020 55.800 54.840 -0.100 0.000 0.752 143 L CB -0.932 41.069 42.059 -0.096 0.000 0.906 143 L HN -0.053 nan 8.230 nan 0.000 0.436 144 L N -0.019 121.112 121.223 -0.154 0.000 2.042 144 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 144 L C 2.929 179.601 176.870 -0.330 0.000 1.076 144 L CA 1.307 56.001 54.840 -0.244 0.000 0.749 144 L CB -0.826 41.074 42.059 -0.265 0.000 0.893 144 L HN 0.265 nan 8.230 nan 0.000 0.432 145 A N 0.085 122.736 122.820 -0.282 0.000 1.940 145 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 145 A C 2.319 179.772 177.584 -0.218 0.000 1.176 145 A CA 1.795 53.639 52.037 -0.322 0.000 0.631 145 A CB -0.391 18.548 19.000 -0.101 0.000 0.814 145 A HN 0.348 nan 8.150 nan 0.000 0.446 146 K N -0.738 119.583 120.400 -0.132 0.000 2.147 146 K HA -0.011 4.309 4.320 -0.000 0.000 0.205 146 K C 1.522 178.075 176.600 -0.078 0.000 1.049 146 K CA 1.363 57.605 56.287 -0.075 0.000 0.936 146 K CB -0.264 32.208 32.500 -0.046 0.000 0.722 146 K HN 0.558 nan 8.250 nan 0.000 0.446 147 I N -0.498 120.002 120.570 -0.116 0.000 3.251 147 I HA -0.045 4.125 4.170 -0.000 0.000 0.277 147 I C 1.145 177.188 176.117 -0.124 0.000 1.268 147 I CA 0.642 61.906 61.300 -0.060 0.000 1.449 147 I CB 0.332 38.310 38.000 -0.036 0.000 1.083 147 I HN 0.402 nan 8.210 nan 0.000 0.464 148 G N 1.228 109.845 108.800 -0.305 0.000 2.175 148 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.182 148 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.182 148 G C 0.119 174.587 174.900 -0.720 0.000 1.003 148 G CA -0.618 44.244 45.100 -0.397 0.000 0.666 148 G HN 0.223 nan 8.290 nan 0.000 0.506 149 I N 1.519 121.571 120.570 -0.863 0.000 2.336 149 I HA 0.477 4.647 4.170 -0.000 0.000 0.292 149 I C -0.098 175.435 176.117 -0.974 0.000 0.991 149 I CA -0.984 59.758 61.300 -0.930 0.000 1.227 149 I CB 1.186 38.541 38.000 -1.075 0.000 1.366 149 I HN 0.115 nan 8.210 nan 0.000 0.466 150 H N 5.181 124.065 119.070 -0.310 0.000 2.638 150 H HA 0.461 5.017 4.556 -0.000 0.000 0.317 150 H C -0.827 174.453 175.328 -0.080 0.000 1.006 150 H CA -0.669 55.278 56.048 -0.169 0.000 1.222 150 H CB 1.055 30.736 29.762 -0.134 0.000 1.419 150 H HN 0.495 nan 8.280 nan 0.000 0.489 151 Q N 2.063 121.880 119.800 0.029 0.000 2.340 151 Q HA 0.585 4.925 4.340 -0.000 0.000 0.276 151 Q C -1.576 174.458 176.000 0.056 0.000 1.048 151 Q CA -1.332 54.524 55.803 0.088 0.000 0.832 151 Q CB 2.285 31.136 28.738 0.189 0.000 1.373 151 Q HN 0.414 nan 8.270 nan 0.000 0.409 152 Q N 1.169 121.003 119.800 0.056 0.000 2.290 152 Q HA 0.501 4.841 4.340 -0.000 0.000 0.269 152 Q C -1.399 174.616 176.000 0.025 0.000 1.016 152 Q CA -0.289 55.531 55.803 0.029 0.000 0.754 152 Q CB 2.723 31.473 28.738 0.019 0.000 1.247 152 Q HN 0.685 nan 8.270 nan 0.000 0.451 153 T N 1.907 116.468 114.554 0.012 0.000 2.824 153 T HA 0.760 5.110 4.350 -0.000 0.000 0.280 153 T C -0.515 174.176 174.700 -0.015 0.000 0.995 153 T CA -0.516 61.586 62.100 0.004 0.000 1.009 153 T CB 1.135 70.004 68.868 0.003 0.000 0.955 153 T HN 0.466 nan 8.240 nan 0.000 0.452 154 T N 3.049 117.590 114.554 -0.022 0.000 2.881 154 T HA 0.471 4.821 4.350 -0.000 0.000 0.290 154 T C -0.679 173.985 174.700 -0.059 0.000 1.000 154 T CA -0.641 61.439 62.100 -0.034 0.000 0.978 154 T CB 1.387 70.241 68.868 -0.023 0.000 0.997 154 T HN 0.469 nan 8.240 nan 0.000 0.443 155 L N 4.124 125.293 121.223 -0.090 0.000 2.281 155 L HA 0.318 4.658 4.340 -0.000 0.000 0.285 155 L C 0.108 176.900 176.870 -0.129 0.000 1.074 155 L CA -0.471 54.274 54.840 -0.158 0.000 0.817 155 L CB 0.310 42.200 42.059 -0.280 0.000 1.168 155 L HN 0.569 nan 8.230 nan 0.000 0.434 156 L N 4.510 125.665 121.223 -0.113 0.000 2.253 156 L HA 0.333 4.673 4.340 -0.000 0.000 0.205 156 L C 0.752 177.580 176.870 -0.070 0.000 1.078 156 L CA 0.870 55.669 54.840 -0.068 0.000 0.805 156 L CB -0.531 41.500 42.059 -0.047 0.000 0.963 156 L HN 0.618 nan 8.230 nan 0.000 0.459 157 R N -1.088 119.342 120.500 -0.118 0.000 2.566 157 R HA 0.261 4.601 4.340 -0.000 0.000 0.271 157 R C -0.980 175.218 176.300 -0.169 0.000 1.071 157 R CA -0.649 55.401 56.100 -0.083 0.000 0.915 157 R CB 1.115 31.399 30.300 -0.027 0.000 1.228 157 R HN 0.096 nan 8.270 nan 0.000 0.449 158 H N 0.879 119.900 119.070 -0.082 0.000 2.629 158 H HA 0.289 4.845 4.556 0.000 0.000 0.357 158 H C 0.048 175.301 175.328 -0.125 0.000 1.121 158 H CA 0.517 56.471 56.048 -0.158 0.000 1.406 158 H CB 1.810 31.455 29.762 -0.196 0.000 1.456 158 H HN 0.747 nan 8.280 nan 0.000 0.579 159 G N 3.006 111.746 108.800 -0.100 0.000 2.760 159 G HA2 0.408 4.368 3.960 -0.000 0.000 0.285 159 G HA3 0.408 4.368 3.960 -0.000 0.000 0.285 159 G C -1.113 173.725 174.900 -0.103 0.000 1.496 159 G CA -0.454 44.624 45.100 -0.036 0.000 1.026 159 G HN 0.311 nan 8.290 nan 0.000 0.536 160 F N 0.685 120.674 119.950 0.065 0.000 2.378 160 F HA 0.419 4.946 4.527 -0.000 0.000 0.325 160 F C 0.605 176.462 175.800 0.094 0.000 1.097 160 F CA -0.738 57.315 58.000 0.088 0.000 1.079 160 F CB 1.219 40.261 39.000 0.071 0.000 1.240 160 F HN 0.538 nan 8.300 nan 0.000 0.519 161 Y N 4.445 124.874 120.300 0.215 0.000 2.511 161 Y HA 0.213 4.762 4.550 -0.000 0.000 0.332 161 Y C -1.626 174.350 175.900 0.127 0.000 1.177 161 Y CA -1.557 56.620 58.100 0.129 0.000 1.422 161 Y CB 0.773 39.290 38.460 0.096 0.000 1.271 161 Y HN 0.310 nan 8.280 nan 0.000 0.550 162 P HA 0.234 nan 4.420 nan 0.000 0.275 162 P C 0.410 177.523 177.300 -0.312 0.000 1.310 162 P CA 0.628 63.192 63.100 -0.894 0.000 0.904 162 P CB 0.576 31.626 31.700 -1.083 0.000 1.381 163 A N 0.351 123.095 122.820 -0.126 0.000 2.014 163 A HA 0.384 4.704 4.320 -0.000 0.000 0.218 163 A C 1.503 179.076 177.584 -0.020 0.000 1.163 163 A CA 1.249 53.254 52.037 -0.054 0.000 0.652 163 A CB -1.388 17.610 19.000 -0.003 0.000 0.808 163 A HN 0.356 nan 8.150 nan 0.000 0.449 164 G N -1.444 107.362 108.800 0.010 0.000 2.574 164 G HA2 0.166 4.126 3.960 -0.000 0.000 0.282 164 G HA3 0.166 4.126 3.960 -0.000 0.000 0.282 164 G C 1.375 176.288 174.900 0.022 0.000 1.257 164 G CA 1.079 46.191 45.100 0.020 0.000 0.956 164 G HN 2.125 nan 8.290 nan 0.000 0.560 165 G N -1.639 107.167 108.800 0.010 0.000 2.159 165 G HA2 0.260 4.220 3.960 -0.000 0.000 0.256 165 G HA3 0.260 4.220 3.960 -0.000 0.000 0.256 165 G C 1.498 176.398 174.900 -0.001 0.000 0.977 165 G CA 1.091 46.196 45.100 0.008 0.000 0.652 165 G HN 2.396 nan 8.290 nan 0.000 0.531 166 G N -1.281 107.508 108.800 -0.018 0.000 2.572 166 G HA2 0.637 4.597 3.960 -0.000 0.000 0.261 166 G HA3 0.637 4.597 3.960 -0.000 0.000 0.261 166 G C -0.454 174.413 174.900 -0.054 0.000 1.197 166 G CA 0.220 45.288 45.100 -0.054 0.000 0.870 166 G HN 1.107 nan 8.290 nan 0.000 0.548 167 V N 0.433 120.299 119.914 -0.079 0.000 2.668 167 V HA 0.448 4.568 4.120 -0.000 0.000 0.304 167 V C -0.536 175.508 176.094 -0.082 0.000 1.071 167 V CA -0.586 61.678 62.300 -0.059 0.000 0.894 167 V CB 1.794 33.592 31.823 -0.042 0.000 1.008 167 V HN 0.603 nan 8.190 nan 0.000 0.425 168 V N 3.085 122.964 119.914 -0.059 0.000 2.735 168 V HA 0.967 5.087 4.120 -0.000 0.000 0.310 168 V C 0.037 176.117 176.094 -0.024 0.000 1.061 168 V CA -0.436 61.827 62.300 -0.061 0.000 0.913 168 V CB 2.036 33.819 31.823 -0.066 0.000 1.005 168 V HN 1.067 nan 8.190 nan 0.000 0.428 169 A N 2.510 125.318 122.820 -0.020 0.000 2.435 169 A HA 0.925 5.244 4.320 -0.000 0.000 0.304 169 A C -0.481 177.111 177.584 0.013 0.000 1.064 169 A CA -0.562 51.476 52.037 0.001 0.000 0.727 169 A CB 2.028 21.025 19.000 -0.006 0.000 1.284 169 A HN 0.715 nan 8.150 nan 0.000 0.415 170 T N 1.979 116.555 114.554 0.036 0.000 2.881 170 T HA 0.477 4.827 4.350 -0.000 0.000 0.290 170 T C -0.983 173.754 174.700 0.062 0.000 1.000 170 T CA -0.538 61.591 62.100 0.049 0.000 0.978 170 T CB 1.386 70.294 68.868 0.066 0.000 0.997 170 T HN 0.628 nan 8.240 nan 0.000 0.443 171 E N 2.052 122.286 120.200 0.058 0.000 2.191 171 E HA 0.624 4.974 4.350 -0.000 0.000 0.278 171 E C -0.775 175.878 176.600 0.089 0.000 0.972 171 E CA -0.655 55.782 56.400 0.063 0.000 0.804 171 E CB 2.302 32.025 29.700 0.038 0.000 1.110 171 E HN 0.293 nan 8.360 nan 0.000 0.394 172 V N 1.247 121.225 119.914 0.107 0.000 2.925 172 V HA 0.429 4.548 4.120 -0.000 0.000 0.311 172 V C -0.296 175.868 176.094 0.117 0.000 1.104 172 V CA -0.832 61.556 62.300 0.148 0.000 0.954 172 V CB 2.312 34.260 31.823 0.208 0.000 1.022 172 V HN 0.589 nan 8.190 nan 0.000 0.427 173 S N 2.919 118.684 115.700 0.108 0.000 2.536 173 S HA 0.700 5.170 4.470 -0.000 0.000 0.298 173 S C -2.830 171.803 174.600 0.055 0.000 1.083 173 S CA -1.194 57.045 58.200 0.065 0.000 0.995 173 S CB 2.197 65.414 63.200 0.028 0.000 1.058 173 S HN 0.609 nan 8.310 nan 0.000 0.488 174 P HA 0.146 nan 4.420 nan 0.000 0.269 174 P C -0.732 176.490 177.300 -0.129 0.000 1.209 174 P CA -0.388 62.698 63.100 -0.024 0.000 0.776 174 P CB 0.306 31.998 31.700 -0.013 0.000 0.876 175 V N 2.268 122.008 119.914 -0.290 0.000 2.637 175 V HA 0.176 4.296 4.120 -0.000 0.000 0.296 175 V C 1.384 177.277 176.094 -0.334 0.000 1.046 175 V CA 0.965 63.000 62.300 -0.441 0.000 1.066 175 V CB 0.380 31.688 31.823 -0.858 0.000 0.968 175 V HN 0.745 nan 8.190 nan 0.000 0.483 176 A N 3.906 126.567 122.820 -0.265 0.000 1.909 176 A HA 0.346 4.666 4.320 -0.000 0.000 0.209 176 A C 0.984 178.467 177.584 -0.167 0.000 1.247 176 A CA 0.836 52.776 52.037 -0.162 0.000 0.660 176 A CB 0.118 19.058 19.000 -0.100 0.000 0.910 176 A HN 0.994 nan 8.150 nan 0.000 0.465 177 S N -1.328 114.242 115.700 -0.216 0.000 2.541 177 S HA 0.745 5.214 4.470 -0.000 0.000 0.280 177 S C -1.006 173.458 174.600 -0.227 0.000 1.112 177 S CA -0.659 57.457 58.200 -0.139 0.000 0.925 177 S CB 1.000 64.178 63.200 -0.037 0.000 1.067 177 S HN 0.104 nan 8.310 nan 0.000 0.479 178 F N 2.180 122.111 119.950 -0.031 0.000 2.377 178 F HA 0.564 5.091 4.527 -0.000 0.000 0.328 178 F C 0.979 176.760 175.800 -0.032 0.000 1.094 178 F CA -0.437 57.535 58.000 -0.045 0.000 1.093 178 F CB 1.280 40.270 39.000 -0.017 0.000 1.214 178 F HN 0.582 nan 8.300 nan 0.000 0.518 179 N N -0.300 118.499 118.700 0.165 0.000 2.453 179 N HA 0.372 5.112 4.740 -0.000 0.000 0.290 179 N C -1.196 174.363 175.510 0.082 0.000 1.250 179 N CA -0.627 52.475 53.050 0.086 0.000 0.815 179 N CB 1.721 40.228 38.487 0.034 0.000 1.381 179 N HN 0.356 nan 8.380 nan 0.000 0.510 180 T N 1.384 115.967 114.554 0.049 0.000 2.738 180 T HA 0.284 4.634 4.350 -0.000 0.000 0.298 180 T C -0.089 174.632 174.700 0.036 0.000 0.962 180 T CA -0.370 61.752 62.100 0.036 0.000 0.972 180 T CB 0.142 69.022 68.868 0.020 0.000 0.928 180 T HN 0.179 nan 8.240 nan 0.000 0.474 181 L N 4.524 125.775 121.223 0.048 0.000 2.276 181 L HA 0.429 4.769 4.340 -0.000 0.000 0.286 181 L C -0.309 176.605 176.870 0.073 0.000 1.061 181 L CA 0.094 54.966 54.840 0.053 0.000 0.807 181 L CB 0.888 42.979 42.059 0.054 0.000 1.177 181 L HN 0.568 nan 8.230 nan 0.000 0.429 182 Q N 5.989 125.827 119.800 0.065 0.000 2.309 182 Q HA 0.576 4.916 4.340 -0.000 0.000 0.270 182 Q C -1.468 174.583 176.000 0.086 0.000 1.023 182 Q CA -0.478 55.369 55.803 0.073 0.000 0.758 182 Q CB 2.296 31.061 28.738 0.044 0.000 1.247 182 Q HN 0.635 nan 8.270 nan 0.000 0.455 183 L N 0.708 122.010 121.223 0.130 0.000 2.341 183 L HA 0.831 5.171 4.340 -0.000 0.000 0.267 183 L C 0.389 177.342 176.870 0.137 0.000 1.009 183 L CA -0.511 54.410 54.840 0.135 0.000 0.819 183 L CB 2.088 44.250 42.059 0.171 0.000 1.323 183 L HN 0.796 nan 8.230 nan 0.000 0.425 184 G N 0.460 109.324 108.800 0.107 0.000 3.495 184 G HA2 0.177 4.137 3.960 -0.000 0.000 0.178 184 G HA3 0.177 4.137 3.960 -0.000 0.000 0.178 184 G C -0.786 174.162 174.900 0.080 0.000 1.262 184 G CA -0.278 44.876 45.100 0.089 0.000 1.096 184 G HN 0.615 nan 8.290 nan 0.000 0.727 185 E N 0.553 120.784 120.200 0.052 0.000 2.415 185 E HA 0.163 4.513 4.350 -0.000 0.000 0.262 185 E C 1.021 177.646 176.600 0.041 0.000 1.038 185 E CA -0.209 56.213 56.400 0.036 0.000 0.921 185 E CB 1.412 31.126 29.700 0.023 0.000 0.950 185 E HN 0.504 nan 8.360 nan 0.000 0.438 186 R N 2.339 122.854 120.500 0.025 0.000 2.119 186 R HA 0.025 4.365 4.340 -0.000 0.000 0.222 186 R C 0.852 177.173 176.300 0.036 0.000 1.088 186 R CA 1.269 57.392 56.100 0.038 0.000 0.984 186 R CB -0.531 29.766 30.300 -0.004 0.000 0.884 186 R HN 0.875 nan 8.270 nan 0.000 0.447 187 G N 0.580 109.393 108.800 0.021 0.000 2.693 187 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.226 187 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.226 187 G C -0.942 173.970 174.900 0.020 0.000 1.354 187 G CA -0.171 44.941 45.100 0.020 0.000 0.873 187 G HN 0.658 nan 8.290 nan 0.000 0.562 188 N N -0.717 117.996 118.700 0.021 0.000 2.434 188 N HA 0.586 5.325 4.740 -0.000 0.000 0.266 188 N C 0.464 175.992 175.510 0.030 0.000 1.223 188 N CA -0.795 52.270 53.050 0.025 0.000 0.972 188 N CB 0.628 39.129 38.487 0.024 0.000 1.207 188 N HN 0.758 nan 8.380 nan 0.000 0.525 189 I N 0.910 121.503 120.570 0.039 0.000 2.496 189 I HA -0.004 4.166 4.170 -0.000 0.000 0.285 189 I C 0.719 176.837 176.117 0.002 0.000 1.080 189 I CA -0.456 60.868 61.300 0.041 0.000 1.404 189 I CB 1.041 39.086 38.000 0.074 0.000 1.403 189 I HN 0.398 nan 8.210 nan 0.000 0.539 190 V N 4.923 124.814 119.914 -0.038 0.000 2.581 190 V HA 0.005 4.125 4.120 -0.000 0.000 0.240 190 V C 0.250 176.177 176.094 -0.278 0.000 1.054 190 V CA 0.867 63.105 62.300 -0.104 0.000 1.076 190 V CB -0.052 31.727 31.823 -0.073 0.000 0.748 190 V HN 0.943 nan 8.190 nan 0.000 0.474 191 Q N -1.156 118.492 119.800 -0.253 0.000 2.522 191 Q HA 0.595 4.935 4.340 -0.000 0.000 0.285 191 Q C -1.553 174.420 176.000 -0.044 0.000 0.982 191 Q CA -0.616 54.910 55.803 -0.462 0.000 0.805 191 Q CB 1.970 30.413 28.738 -0.492 0.000 1.457 191 Q HN 0.186 nan 8.270 nan 0.000 0.394 192 M N 1.760 121.506 119.600 0.243 0.000 2.383 192 M HA 0.539 5.019 4.480 -0.000 0.000 0.325 192 M C -1.041 175.361 176.300 0.170 0.000 1.092 192 M CA -0.614 54.788 55.300 0.170 0.000 0.961 192 M CB 2.440 35.111 32.600 0.118 0.000 1.672 192 M HN 0.767 nan 8.290 nan 0.000 0.438 193 R N 1.830 122.384 120.500 0.091 0.000 2.476 193 R HA 0.659 4.999 4.340 -0.000 0.000 0.305 193 R C -0.832 175.514 176.300 0.077 0.000 0.965 193 R CA -0.386 55.766 56.100 0.086 0.000 0.867 193 R CB 1.565 31.904 30.300 0.065 0.000 1.176 193 R HN 0.871 nan 8.270 nan 0.000 0.447 194 G N 2.934 111.784 108.800 0.084 0.000 2.371 194 G HA2 0.426 4.386 3.960 -0.000 0.000 0.326 194 G HA3 0.426 4.386 3.960 -0.000 0.000 0.326 194 G C -1.062 173.891 174.900 0.088 0.000 1.127 194 G CA -0.500 44.654 45.100 0.091 0.000 0.885 194 G HN 0.670 nan 8.290 nan 0.000 0.477 195 E N 0.238 120.496 120.200 0.097 0.000 2.314 195 E HA 0.519 4.869 4.350 -0.000 0.000 0.272 195 E C -1.268 175.393 176.600 0.102 0.000 0.884 195 E CA -0.822 55.635 56.400 0.096 0.000 0.753 195 E CB 3.050 32.809 29.700 0.099 0.000 1.213 195 E HN 0.259 nan 8.360 nan 0.000 0.432 196 V N 2.553 122.522 119.914 0.092 0.000 2.604 196 V HA 0.393 4.513 4.120 -0.000 0.000 0.305 196 V C -0.919 175.225 176.094 0.084 0.000 1.043 196 V CA -0.884 61.468 62.300 0.086 0.000 0.888 196 V CB 1.785 33.647 31.823 0.065 0.000 0.995 196 V HN 0.532 nan 8.190 nan 0.000 0.429 197 L N 5.944 127.211 121.223 0.073 0.000 2.313 197 L HA 0.783 5.123 4.340 -0.000 0.000 0.283 197 L C -1.252 175.628 176.870 0.015 0.000 1.013 197 L CA 0.035 54.893 54.840 0.029 0.000 0.816 197 L CB 1.308 43.353 42.059 -0.024 0.000 1.236 197 L HN 0.541 nan 8.230 nan 0.000 0.419 198 L N 5.408 126.612 121.223 -0.032 0.000 2.386 198 L HA 0.925 5.265 4.340 -0.000 0.000 0.271 198 L C -0.508 176.294 176.870 -0.114 0.000 0.993 198 L CA -0.491 54.290 54.840 -0.098 0.000 0.819 198 L CB 1.967 43.975 42.059 -0.085 0.000 1.294 198 L HN 0.670 nan 8.230 nan 0.000 0.414 199 A N 1.325 124.021 122.820 -0.207 0.000 2.385 199 A HA 0.654 4.974 4.320 -0.000 0.000 0.290 199 A C 0.618 178.104 177.584 -0.164 0.000 1.094 199 A CA -0.036 51.919 52.037 -0.137 0.000 0.729 199 A CB 1.007 19.978 19.000 -0.048 0.000 1.194 199 A HN 1.261 nan 8.150 nan 0.000 0.442 200 G N 0.118 108.860 108.800 -0.097 0.000 2.225 200 G HA2 0.156 4.116 3.960 -0.000 0.000 0.267 200 G HA3 0.156 4.116 3.960 -0.000 0.000 0.267 200 G C 0.415 175.248 174.900 -0.111 0.000 1.024 200 G CA 0.817 45.865 45.100 -0.086 0.000 0.784 200 G HN 2.296 nan 8.290 nan 0.000 0.507 201 V N -1.254 118.577 119.914 -0.138 0.000 2.960 201 V HA 0.924 5.044 4.120 -0.000 0.000 0.315 201 V C -1.856 174.136 176.094 -0.171 0.000 1.087 201 V CA -2.108 60.104 62.300 -0.147 0.000 0.982 201 V CB 1.679 33.399 31.823 -0.171 0.000 1.039 201 V HN 0.070 nan 8.190 nan 0.000 0.437 202 P HA 0.340 nan 4.420 nan 0.000 0.272 202 P C 0.308 177.371 177.300 -0.396 0.000 1.230 202 P CA -0.382 62.527 63.100 -0.318 0.000 0.788 202 P CB 0.574 31.988 31.700 -0.476 0.000 0.949 203 R N 0.907 121.267 120.500 -0.233 0.000 2.092 203 R HA -0.143 4.197 4.340 -0.000 0.000 0.231 203 R C 2.197 178.413 176.300 -0.140 0.000 1.119 203 R CA 1.362 57.382 56.100 -0.134 0.000 0.970 203 R CB -0.883 29.398 30.300 -0.033 0.000 0.864 203 R HN 0.737 nan 8.270 nan 0.000 0.440 204 H N 0.642 119.713 119.070 0.002 0.000 2.492 204 H HA -0.078 4.478 4.556 0.000 0.000 0.296 204 H C 1.867 177.197 175.328 0.005 0.000 1.095 204 H CA 1.552 57.602 56.048 0.004 0.000 1.281 204 H CB -0.575 29.187 29.762 0.001 0.000 1.374 204 H HN 0.203 nan 8.280 nan 0.000 0.545 205 V N -0.629 119.229 119.914 -0.093 0.000 2.548 205 V HA 0.016 4.136 4.120 -0.000 0.000 0.249 205 V C 2.952 179.052 176.094 0.010 0.000 1.055 205 V CA 1.060 63.363 62.300 0.006 0.000 1.065 205 V CB -1.074 30.718 31.823 -0.053 0.000 0.681 205 V HN 0.509 nan 8.190 nan 0.000 0.462 206 A N 0.617 123.428 122.820 -0.014 0.000 1.877 206 A HA -0.215 4.104 4.320 -0.000 0.000 0.216 206 A C 2.358 179.963 177.584 0.035 0.000 1.186 206 A CA 1.850 53.895 52.037 0.012 0.000 0.620 206 A CB -0.713 18.291 19.000 0.007 0.000 0.822 206 A HN 0.605 nan 8.150 nan 0.000 0.443 207 E N 0.063 120.287 120.200 0.040 0.000 2.085 207 E HA -0.289 4.061 4.350 -0.000 0.000 0.194 207 E C 2.212 178.840 176.600 0.047 0.000 0.994 207 E CA 1.795 58.222 56.400 0.046 0.000 0.801 207 E CB -0.203 29.527 29.700 0.050 0.000 0.743 207 E HN 0.407 nan 8.360 nan 0.000 0.453 208 R N 1.151 121.684 120.500 0.054 0.000 2.081 208 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 208 R C 2.070 178.398 176.300 0.046 0.000 1.131 208 R CA 2.082 58.211 56.100 0.049 0.000 0.960 208 R CB -0.386 29.948 30.300 0.057 0.000 0.856 208 R HN 0.251 nan 8.270 nan 0.000 0.436 209 E N -0.232 119.997 120.200 0.048 0.000 2.047 209 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 209 E C 1.861 178.499 176.600 0.063 0.000 0.987 209 E CA 1.252 57.684 56.400 0.053 0.000 0.799 209 E CB -0.087 29.644 29.700 0.052 0.000 0.752 209 E HN 0.246 nan 8.360 nan 0.000 0.449 210 I N 1.067 121.674 120.570 0.061 0.000 2.286 210 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 210 I C 2.474 178.628 176.117 0.062 0.000 1.115 210 I CA 0.977 62.317 61.300 0.067 0.000 1.392 210 I CB -1.210 36.826 38.000 0.059 0.000 1.065 210 I HN 0.048 nan 8.210 nan 0.000 0.418 211 A N 0.524 123.373 122.820 0.049 0.000 1.908 211 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 211 A C 2.424 180.030 177.584 0.036 0.000 1.181 211 A CA 2.488 54.548 52.037 0.038 0.000 0.627 211 A CB -1.000 18.019 19.000 0.030 0.000 0.818 211 A HN 0.407 nan 8.150 nan 0.000 0.445 212 T N 0.354 114.933 114.554 0.040 0.000 2.812 212 T HA -0.015 4.335 4.350 -0.000 0.000 0.264 212 T C 1.822 176.550 174.700 0.046 0.000 1.042 212 T CA 1.217 63.335 62.100 0.031 0.000 1.140 212 T CB -0.361 68.525 68.868 0.031 0.000 0.870 212 T HN 0.359 nan 8.240 nan 0.000 0.445 213 L N 0.949 122.228 121.223 0.095 0.000 2.013 213 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 213 L C 3.004 179.971 176.870 0.163 0.000 1.073 213 L CA 1.510 56.457 54.840 0.178 0.000 0.753 213 L CB -0.699 41.479 42.059 0.199 0.000 0.890 213 L HN 0.260 nan 8.230 nan 0.000 0.432 214 A N -0.017 122.865 122.820 0.102 0.000 2.067 214 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 214 A C 2.311 179.910 177.584 0.025 0.000 1.158 214 A CA 1.366 53.448 52.037 0.076 0.000 0.661 214 A CB -0.905 18.125 19.000 0.050 0.000 0.801 214 A HN 0.476 nan 8.150 nan 0.000 0.452 215 G N -1.306 107.492 108.800 -0.003 0.000 2.448 215 G HA2 0.013 3.973 3.960 -0.000 0.000 0.218 215 G HA3 0.013 3.973 3.960 -0.000 0.000 0.218 215 G C 1.496 176.327 174.900 -0.114 0.000 1.135 215 G CA 1.217 46.291 45.100 -0.045 0.000 0.784 215 G HN 0.497 nan 8.290 nan 0.000 0.543 216 S N -0.851 114.727 115.700 -0.203 0.000 2.505 216 S HA 0.447 4.917 4.470 -0.000 0.000 0.216 216 S C -0.417 173.766 174.600 -0.696 0.000 1.018 216 S CA -0.211 57.691 58.200 -0.497 0.000 0.911 216 S CB 0.409 63.180 63.200 -0.714 0.000 0.818 216 S HN 0.164 nan 8.310 nan 0.000 0.497 217 F N 1.472 121.429 119.950 0.012 0.000 2.601 217 F HA 0.369 4.896 4.527 0.000 0.000 0.309 217 F C 0.030 175.826 175.800 -0.007 0.000 1.089 217 F CA -1.680 56.330 58.000 0.016 0.000 0.940 217 F CB 1.178 40.201 39.000 0.038 0.000 1.273 217 F HN -0.185 nan 8.300 nan 0.000 0.450 218 S N 2.838 118.645 115.700 0.179 0.000 2.443 218 S HA 0.528 4.998 4.470 -0.000 0.000 0.284 218 S C -0.649 173.924 174.600 -0.046 0.000 1.206 218 S CA -0.594 57.612 58.200 0.009 0.000 1.074 218 S CB -0.421 62.737 63.200 -0.070 0.000 0.963 218 S HN 0.534 nan 8.310 nan 0.000 0.501 219 L N 3.839 125.044 121.223 -0.030 0.000 2.260 219 L HA 0.364 4.703 4.340 -0.000 0.000 0.289 219 L C 0.968 177.782 176.870 -0.092 0.000 1.057 219 L CA -0.742 54.096 54.840 -0.003 0.000 0.811 219 L CB 0.340 42.437 42.059 0.064 0.000 1.184 219 L HN 0.749 nan 8.230 nan 0.000 0.429 220 H N 0.518 119.619 119.070 0.050 0.000 2.428 220 H HA 0.046 4.603 4.556 0.000 0.000 0.296 220 H C 0.317 175.666 175.328 0.035 0.000 1.062 220 H CA 0.780 56.851 56.048 0.039 0.000 1.350 220 H CB 0.324 30.107 29.762 0.033 0.000 1.403 220 H HN 0.566 nan 8.280 nan 0.000 0.533 221 E N 0.497 120.789 120.200 0.153 0.000 2.293 221 E HA 0.223 4.573 4.350 -0.000 0.000 0.270 221 E C -1.313 175.334 176.600 0.077 0.000 0.879 221 E CA -0.926 55.532 56.400 0.097 0.000 0.756 221 E CB 1.585 31.338 29.700 0.088 0.000 1.208 221 E HN 0.344 nan 8.360 nan 0.000 0.428 222 Q N 2.697 122.533 119.800 0.060 0.000 2.331 222 Q HA 0.493 4.832 4.340 -0.000 0.000 0.272 222 Q C -1.679 174.351 176.000 0.049 0.000 1.062 222 Q CA -0.995 54.843 55.803 0.058 0.000 0.806 222 Q CB 1.867 30.637 28.738 0.054 0.000 1.312 222 Q HN 0.358 nan 8.270 nan 0.000 0.431 223 N N 2.901 121.634 118.700 0.054 0.000 2.346 223 N HA 0.534 5.274 4.740 -0.000 0.000 0.289 223 N C -1.700 173.846 175.510 0.060 0.000 1.027 223 N CA -0.461 52.618 53.050 0.048 0.000 0.864 223 N CB 1.492 40.011 38.487 0.053 0.000 1.370 223 N HN 0.691 nan 8.380 nan 0.000 0.481 224 I N 2.450 123.050 120.570 0.050 0.000 2.406 224 I HA 0.242 4.412 4.170 -0.000 0.000 0.290 224 I C -0.815 175.356 176.117 0.089 0.000 0.999 224 I CA -0.796 60.545 61.300 0.067 0.000 1.124 224 I CB 1.413 39.441 38.000 0.047 0.000 1.289 224 I HN 0.522 nan 8.210 nan 0.000 0.441 225 H N 7.015 126.091 119.070 0.010 0.000 2.638 225 H HA 0.397 4.953 4.556 -0.000 0.000 0.317 225 H C -1.058 174.266 175.328 -0.008 0.000 1.006 225 H CA -0.788 55.263 56.048 0.004 0.000 1.222 225 H CB 1.056 30.820 29.762 0.003 0.000 1.419 225 H HN 0.479 nan 8.280 nan 0.000 0.489 226 N N 6.723 125.593 118.700 0.284 0.000 2.589 226 N HA 0.100 4.839 4.740 -0.000 0.000 0.232 226 N C -0.037 175.586 175.510 0.188 0.000 1.015 226 N CA -0.443 52.693 53.050 0.143 0.000 0.931 226 N CB 1.462 39.992 38.487 0.072 0.000 1.150 226 N HN 0.414 nan 8.380 nan 0.000 0.512 227 L N 0.706 121.962 121.223 0.055 0.000 2.479 227 L HA 0.629 4.969 4.340 -0.000 0.000 0.249 227 L C -2.177 174.725 176.870 0.053 0.000 1.178 227 L CA -1.900 52.962 54.840 0.037 0.000 0.811 227 L CB -1.157 40.801 42.059 -0.168 0.000 1.187 227 L HN 0.168 nan 8.230 nan 0.000 0.480 228 P HA 0.057 nan 4.420 nan 0.000 0.260 228 P C 0.669 177.990 177.300 0.035 0.000 1.172 228 P CA 0.691 63.821 63.100 0.050 0.000 0.760 228 P CB 0.439 32.171 31.700 0.054 0.000 0.773 229 R N 4.429 124.941 120.500 0.021 0.000 2.185 229 R HA -0.227 4.113 4.340 -0.000 0.000 0.247 229 R C 1.402 177.712 176.300 0.017 0.000 1.159 229 R CA 2.346 58.450 56.100 0.007 0.000 0.988 229 R CB -1.936 28.363 30.300 -0.001 0.000 0.871 229 R HN 0.733 nan 8.270 nan 0.000 0.458 230 D N 0.060 120.476 120.400 0.027 0.000 2.310 230 D HA -0.172 4.468 4.640 -0.000 0.000 0.212 230 D C 1.122 177.453 176.300 0.052 0.000 0.965 230 D CA 1.183 55.202 54.000 0.031 0.000 0.879 230 D CB -0.322 40.494 40.800 0.027 0.000 0.921 230 D HN 0.707 nan 8.370 nan 0.000 0.510 231 Q N 0.205 120.050 119.800 0.075 0.000 2.280 231 Q HA 0.319 4.659 4.340 -0.000 0.000 0.202 231 Q C 0.826 176.951 176.000 0.209 0.000 0.903 231 Q CA 0.044 55.925 55.803 0.130 0.000 0.948 231 Q CB 0.992 29.816 28.738 0.143 0.000 1.058 231 Q HN 0.290 nan 8.270 nan 0.000 0.493 232 G N 1.339 110.204 108.800 0.108 0.000 2.887 232 G HA2 0.535 4.495 3.960 -0.000 0.000 0.277 232 G HA3 0.535 4.495 3.960 -0.000 0.000 0.277 232 G C -2.769 172.137 174.900 0.011 0.000 1.346 232 G CA -1.309 43.809 45.100 0.030 0.000 1.058 232 G HN -0.088 nan 8.290 nan 0.000 0.535 233 P HA 0.559 nan 4.420 nan 0.000 0.277 233 P C -0.009 176.996 177.300 -0.491 0.000 1.240 233 P CA -0.022 62.952 63.100 -0.210 0.000 0.798 233 P CB 1.637 33.254 31.700 -0.139 0.000 0.979 234 G N 0.615 108.867 108.800 -0.913 0.000 2.411 234 G HA2 0.481 4.441 3.960 -0.000 0.000 0.295 234 G HA3 0.481 4.441 3.960 -0.000 0.000 0.295 234 G C -2.095 172.068 174.900 -1.229 0.000 1.542 234 G CA -0.438 43.441 45.100 -2.035 0.000 0.814 234 G HN 0.603 nan 8.290 nan 0.000 0.557 235 N N -0.729 117.588 118.700 -0.639 0.000 2.452 235 N HA 0.713 5.452 4.740 -0.000 0.000 0.277 235 N C -0.678 174.938 175.510 0.177 0.000 1.078 235 N CA 0.220 53.200 53.050 -0.115 0.000 0.947 235 N CB 2.302 40.720 38.487 -0.114 0.000 1.655 235 N HN 1.004 nan 8.380 nan 0.000 0.490 236 T N -0.670 114.013 114.554 0.215 0.000 2.900 236 T HA 0.754 5.104 4.350 -0.000 0.000 0.303 236 T C -1.329 173.479 174.700 0.179 0.000 1.142 236 T CA -0.610 61.639 62.100 0.248 0.000 1.007 236 T CB 1.170 70.244 68.868 0.343 0.000 1.156 236 T HN 0.171 nan 8.240 nan 0.000 0.490 237 V N 2.358 122.380 119.914 0.180 0.000 2.656 237 V HA 0.846 4.966 4.120 -0.000 0.000 0.307 237 V C 0.014 176.227 176.094 0.197 0.000 1.051 237 V CA -0.653 61.738 62.300 0.152 0.000 0.893 237 V CB 1.722 33.612 31.823 0.112 0.000 0.999 237 V HN 1.337 nan 8.190 nan 0.000 0.426 238 S N 4.407 120.218 115.700 0.185 0.000 2.632 238 S HA 0.927 5.397 4.470 -0.000 0.000 0.289 238 S C -1.401 173.301 174.600 0.169 0.000 1.115 238 S CA -0.830 57.497 58.200 0.211 0.000 0.889 238 S CB 2.296 65.615 63.200 0.200 0.000 1.116 238 S HN 0.645 nan 8.310 nan 0.000 0.486 239 L N 1.109 122.444 121.223 0.187 0.000 2.439 239 L HA 0.597 4.937 4.340 -0.000 0.000 0.270 239 L C -0.827 176.132 176.870 0.147 0.000 0.972 239 L CA -0.260 54.660 54.840 0.133 0.000 0.836 239 L CB 1.803 43.911 42.059 0.082 0.000 1.255 239 L HN 1.021 nan 8.230 nan 0.000 0.404 240 E N 3.633 123.885 120.200 0.087 0.000 2.156 240 E HA 0.586 4.936 4.350 -0.000 0.000 0.279 240 E C -1.571 175.062 176.600 0.056 0.000 0.965 240 E CA -0.645 55.790 56.400 0.059 0.000 0.789 240 E CB 1.449 31.166 29.700 0.030 0.000 1.098 240 E HN 0.479 nan 8.360 nan 0.000 0.397 241 V N 5.230 125.190 119.914 0.076 0.000 2.313 241 V HA 0.200 4.320 4.120 -0.000 0.000 0.278 241 V C -0.164 175.976 176.094 0.078 0.000 1.017 241 V CA -0.617 61.741 62.300 0.096 0.000 0.823 241 V CB 1.135 33.081 31.823 0.206 0.000 1.010 241 V HN 0.712 nan 8.190 nan 0.000 0.443 242 E N 3.816 124.039 120.200 0.039 0.000 2.115 242 E HA 0.528 4.878 4.350 -0.000 0.000 0.282 242 E C -0.486 176.130 176.600 0.026 0.000 0.987 242 E CA -0.173 56.238 56.400 0.017 0.000 0.797 242 E CB 1.082 30.771 29.700 -0.018 0.000 1.086 242 E HN 0.672 nan 8.360 nan 0.000 0.397 243 S N 3.145 118.875 115.700 0.049 0.000 2.759 243 S HA 0.164 4.634 4.470 -0.000 0.000 0.310 243 S C 0.771 175.388 174.600 0.028 0.000 1.123 243 S CA -0.816 57.413 58.200 0.048 0.000 0.959 243 S CB 1.383 64.636 63.200 0.088 0.000 1.172 243 S HN 0.636 nan 8.310 nan 0.000 0.539 244 E N 0.969 121.184 120.200 0.025 0.000 2.118 244 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 244 E C 0.621 177.233 176.600 0.019 0.000 0.992 244 E CA 1.071 57.480 56.400 0.016 0.000 0.804 244 E CB -0.040 29.670 29.700 0.016 0.000 0.741 244 E HN 0.330 nan 8.360 nan 0.000 0.458 245 N N -0.463 118.257 118.700 0.032 0.000 2.220 245 N HA 0.230 4.969 4.740 -0.000 0.000 0.195 245 N C -0.003 175.527 175.510 0.035 0.000 1.123 245 N CA 0.192 53.262 53.050 0.033 0.000 0.874 245 N CB 1.688 40.200 38.487 0.040 0.000 0.995 245 N HN 0.097 nan 8.380 nan 0.000 0.498 246 I N -0.605 119.989 120.570 0.040 0.000 2.842 246 I HA 0.108 4.278 4.170 -0.000 0.000 0.296 246 I C -1.493 174.642 176.117 0.030 0.000 1.538 246 I CA -0.300 61.020 61.300 0.033 0.000 0.994 246 I CB 2.140 40.178 38.000 0.063 0.000 1.372 246 I HN -0.259 nan 8.210 nan 0.000 0.478 247 T N 4.743 119.287 114.554 -0.016 0.000 2.797 247 T HA 0.489 4.839 4.350 -0.000 0.000 0.279 247 T C -0.774 173.873 174.700 -0.090 0.000 0.991 247 T CA -0.469 61.611 62.100 -0.035 0.000 0.979 247 T CB 1.419 70.249 68.868 -0.064 0.000 0.943 247 T HN 0.372 nan 8.240 nan 0.000 0.444 248 E N 2.022 122.173 120.200 -0.082 0.000 2.320 248 E HA 0.597 4.946 4.350 -0.000 0.000 0.264 248 E C -0.530 175.914 176.600 -0.259 0.000 0.923 248 E CA -0.808 55.452 56.400 -0.233 0.000 0.796 248 E CB 2.386 31.889 29.700 -0.329 0.000 1.262 248 E HN 0.471 nan 8.360 nan 0.000 0.428 249 R N 1.079 121.315 120.500 -0.441 0.000 2.651 249 R HA 0.499 4.838 4.340 -0.000 0.000 0.278 249 R C -1.137 174.805 176.300 -0.598 0.000 1.010 249 R CA -0.579 55.361 56.100 -0.267 0.000 0.896 249 R CB 1.358 31.642 30.300 -0.026 0.000 1.211 249 R HN 0.272 nan 8.270 nan 0.000 0.456 250 F N 2.714 122.747 119.950 0.138 0.000 2.563 250 F HA 0.612 5.139 4.527 -0.000 0.000 0.316 250 F C -0.299 175.654 175.800 0.255 0.000 1.076 250 F CA -0.878 57.230 58.000 0.180 0.000 0.921 250 F CB 1.676 40.733 39.000 0.095 0.000 1.209 250 F HN 0.431 nan 8.300 nan 0.000 0.462 251 F N 1.062 121.096 119.950 0.139 0.000 2.645 251 F HA 0.878 5.404 4.527 -0.000 0.000 0.310 251 F C -1.879 173.957 175.800 0.061 0.000 1.102 251 F CA -1.438 56.609 58.000 0.078 0.000 0.952 251 F CB 1.540 40.549 39.000 0.016 0.000 1.326 251 F HN 0.435 nan 8.300 nan 0.000 0.456 252 V N 0.578 120.364 119.914 -0.214 0.000 2.925 252 V HA 0.834 4.954 4.120 -0.000 0.000 0.311 252 V C -1.568 174.447 176.094 -0.131 0.000 1.104 252 V CA -1.037 61.053 62.300 -0.349 0.000 0.954 252 V CB 1.193 32.938 31.823 -0.129 0.000 1.022 252 V HN 0.886 nan 8.190 nan 0.000 0.427 253 V N 2.923 122.750 119.914 -0.145 0.000 2.398 253 V HA 0.730 4.850 4.120 -0.000 0.000 0.286 253 V C 1.118 177.231 176.094 0.032 0.000 1.026 253 V CA 0.343 62.674 62.300 0.052 0.000 0.868 253 V CB 1.330 33.219 31.823 0.110 0.000 0.982 253 V HN 1.288 nan 8.190 nan 0.000 0.443 254 G N 3.808 112.643 108.800 0.059 0.000 2.442 254 G HA2 0.511 4.471 3.960 -0.000 0.000 0.249 254 G HA3 0.511 4.471 3.960 -0.000 0.000 0.249 254 G C -0.458 174.457 174.900 0.025 0.000 1.263 254 G CA -0.171 44.945 45.100 0.025 0.000 0.846 254 G HN 0.735 nan 8.290 nan 0.000 0.555 255 E N 0.804 121.011 120.200 0.012 0.000 2.299 255 E HA 0.258 4.608 4.350 -0.000 0.000 0.265 255 E C 0.606 177.213 176.600 0.012 0.000 0.911 255 E CA -0.909 55.502 56.400 0.018 0.000 0.789 255 E CB 2.521 32.227 29.700 0.009 0.000 1.246 255 E HN 0.426 nan 8.360 nan 0.000 0.427 256 K N 0.801 121.214 120.400 0.022 0.000 2.013 256 K HA -0.247 4.073 4.320 -0.000 0.000 0.225 256 K C 0.935 177.542 176.600 0.011 0.000 1.056 256 K CA 1.747 58.044 56.287 0.017 0.000 0.971 256 K CB -0.123 32.395 32.500 0.031 0.000 0.731 256 K HN 0.271 nan 8.250 nan 0.000 0.450 257 R N 0.434 120.941 120.500 0.012 0.000 3.081 257 R HA 0.215 4.555 4.340 -0.000 0.000 0.280 257 R C -0.283 176.021 176.300 0.006 0.000 1.372 257 R CA -0.247 55.859 56.100 0.009 0.000 1.242 257 R CB 0.452 30.757 30.300 0.009 0.000 1.316 257 R HN 0.108 nan 8.270 nan 0.000 0.585 258 V N -0.137 119.781 119.914 0.005 0.000 2.531 258 V HA 0.364 4.484 4.120 -0.000 0.000 0.301 258 V C 0.188 176.286 176.094 0.007 0.000 1.034 258 V CA -0.928 61.374 62.300 0.004 0.000 0.865 258 V CB 2.084 33.907 31.823 -0.000 0.000 0.995 258 V HN 0.183 nan 8.190 nan 0.000 0.424 259 S N 3.140 118.845 115.700 0.009 0.000 2.573 259 S HA 0.441 4.911 4.470 -0.000 0.000 0.277 259 S C 1.628 176.238 174.600 0.017 0.000 1.346 259 S CA 0.518 58.727 58.200 0.014 0.000 1.034 259 S CB 1.256 64.463 63.200 0.013 0.000 0.879 259 S HN 1.899 nan 8.310 nan 0.000 0.528 260 A N 3.511 126.347 122.820 0.026 0.000 1.902 260 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 260 A C 1.857 179.458 177.584 0.028 0.000 1.181 260 A CA 1.798 53.852 52.037 0.028 0.000 0.623 260 A CB -0.848 18.177 19.000 0.041 0.000 0.818 260 A HN 0.884 nan 8.150 nan 0.000 0.443 261 E N -0.337 119.878 120.200 0.026 0.000 2.150 261 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 261 E C 2.033 178.643 176.600 0.016 0.000 0.985 261 E CA 1.407 57.820 56.400 0.022 0.000 0.814 261 E CB -0.362 29.347 29.700 0.016 0.000 0.752 261 E HN 0.643 nan 8.360 nan 0.000 0.466 262 V N -2.439 117.483 119.914 0.012 0.000 2.649 262 V HA -0.070 4.050 4.120 -0.000 0.000 0.248 262 V C 2.025 178.124 176.094 0.009 0.000 1.054 262 V CA 0.680 62.984 62.300 0.007 0.000 1.073 262 V CB -0.450 31.375 31.823 0.003 0.000 0.699 262 V HN 0.060 nan 8.190 nan 0.000 0.463 263 V N 1.532 121.453 119.914 0.012 0.000 2.287 263 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 263 V C 3.154 179.262 176.094 0.024 0.000 1.053 263 V CA 2.599 64.906 62.300 0.013 0.000 1.027 263 V CB -1.304 30.530 31.823 0.018 0.000 0.646 263 V HN 0.673 nan 8.190 nan 0.000 0.447 264 A N -0.380 122.461 122.820 0.035 0.000 1.930 264 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 264 A C 2.396 180.011 177.584 0.051 0.000 1.175 264 A CA 1.798 53.867 52.037 0.054 0.000 0.627 264 A CB -0.666 18.367 19.000 0.056 0.000 0.815 264 A HN 0.572 nan 8.150 nan 0.000 0.443 265 A N -0.373 122.464 122.820 0.029 0.000 1.933 265 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 265 A C 2.102 179.699 177.584 0.020 0.000 1.175 265 A CA 1.617 53.664 52.037 0.017 0.000 0.628 265 A CB -0.549 18.453 19.000 0.003 0.000 0.814 265 A HN 0.665 nan 8.150 nan 0.000 0.444 266 Q N -1.095 118.715 119.800 0.016 0.000 2.084 266 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 266 Q C 2.073 178.089 176.000 0.026 0.000 0.978 266 Q CA 1.372 57.181 55.803 0.009 0.000 0.844 266 Q CB -0.369 28.364 28.738 -0.008 0.000 0.898 266 Q HN 0.575 nan 8.270 nan 0.000 0.426 267 L N 0.407 121.659 121.223 0.048 0.000 2.046 267 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 267 L C 2.129 179.070 176.870 0.119 0.000 1.077 267 L CA 1.376 56.266 54.840 0.084 0.000 0.747 267 L CB -0.534 41.592 42.059 0.113 0.000 0.896 267 L HN -0.023 nan 8.230 nan 0.000 0.432 268 V N 0.186 120.188 119.914 0.146 0.000 2.282 268 V HA -0.372 3.748 4.120 -0.000 0.000 0.249 268 V C 2.709 178.882 176.094 0.132 0.000 1.057 268 V CA 2.309 64.733 62.300 0.206 0.000 1.032 268 V CB -0.736 31.132 31.823 0.076 0.000 0.645 268 V HN 0.581 nan 8.190 nan 0.000 0.447 269 K N -0.068 120.364 120.400 0.053 0.000 2.057 269 K HA -0.270 4.050 4.320 -0.000 0.000 0.207 269 K C 2.207 178.812 176.600 0.008 0.000 1.049 269 K CA 2.111 58.411 56.287 0.021 0.000 0.931 269 K CB -0.147 32.354 32.500 0.003 0.000 0.714 269 K HN 0.593 nan 8.250 nan 0.000 0.440 270 E N -0.025 120.173 120.200 -0.002 0.000 2.051 270 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 270 E C 1.823 178.285 176.600 -0.230 0.000 0.991 270 E CA 1.461 57.825 56.400 -0.061 0.000 0.799 270 E CB 0.121 29.826 29.700 0.008 0.000 0.748 270 E HN 0.148 nan 8.360 nan 0.000 0.449 271 V N 1.186 120.966 119.914 -0.224 0.000 2.358 271 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 271 V C 2.234 178.316 176.094 -0.020 0.000 1.047 271 V CA 1.913 64.011 62.300 -0.337 0.000 1.035 271 V CB -0.438 31.258 31.823 -0.211 0.000 0.658 271 V HN 0.233 nan 8.190 nan 0.000 0.452 272 K N -0.134 120.349 120.400 0.140 0.000 2.103 272 K HA -0.236 4.084 4.320 -0.000 0.000 0.207 272 K C 2.385 179.011 176.600 0.043 0.000 1.048 272 K CA 1.699 58.064 56.287 0.130 0.000 0.930 272 K CB -0.235 32.319 32.500 0.089 0.000 0.716 272 K HN 0.325 nan 8.250 nan 0.000 0.444 273 R N 0.049 120.553 120.500 0.006 0.000 2.075 273 R HA -0.183 4.157 4.340 -0.000 0.000 0.232 273 R C 2.296 178.610 176.300 0.023 0.000 1.126 273 R CA 1.313 57.413 56.100 -0.002 0.000 0.963 273 R CB -0.345 29.943 30.300 -0.020 0.000 0.858 273 R HN 0.218 nan 8.270 nan 0.000 0.435 274 Y N 1.107 121.325 120.300 -0.137 0.000 2.128 274 Y HA -0.195 4.355 4.550 -0.000 0.000 0.284 274 Y C 1.649 177.541 175.900 -0.013 0.000 1.154 274 Y CA 1.786 59.838 58.100 -0.080 0.000 1.149 274 Y CB -0.219 38.103 38.460 -0.231 0.000 0.976 274 Y HN 0.058 nan 8.280 nan 0.000 0.505 275 L N -0.284 120.869 121.223 -0.118 0.000 2.395 275 L HA -0.003 4.337 4.340 -0.000 0.000 0.218 275 L C 2.546 179.353 176.870 -0.105 0.000 1.130 275 L CA 0.638 55.379 54.840 -0.166 0.000 0.826 275 L CB -0.694 41.374 42.059 0.015 0.000 0.941 275 L HN 0.319 nan 8.230 nan 0.000 0.451 276 A N -0.895 121.890 122.820 -0.059 0.000 2.121 276 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 276 A C 1.437 178.993 177.584 -0.047 0.000 1.154 276 A CA 0.984 53.000 52.037 -0.035 0.000 0.679 276 A CB -0.162 18.829 19.000 -0.014 0.000 0.795 276 A HN 0.353 nan 8.150 nan 0.000 0.458 277 S N -1.882 113.769 115.700 -0.083 0.000 2.704 277 S HA 0.396 4.866 4.470 -0.000 0.000 0.305 277 S C 1.203 175.741 174.600 -0.103 0.000 1.107 277 S CA 0.321 58.482 58.200 -0.064 0.000 0.993 277 S CB 1.429 64.610 63.200 -0.032 0.000 1.110 277 S HN 0.548 nan 8.310 nan 0.000 0.534 278 T N 0.093 114.612 114.554 -0.058 0.000 3.081 278 T HA 0.374 4.724 4.350 -0.000 0.000 0.255 278 T C 0.748 175.417 174.700 -0.052 0.000 1.113 278 T CA 0.375 62.441 62.100 -0.055 0.000 1.082 278 T CB -0.430 68.427 68.868 -0.018 0.000 0.939 278 T HN 0.845 nan 8.240 nan 0.000 0.506 279 A N 0.865 123.665 122.820 -0.033 0.000 2.462 279 A HA 0.754 5.074 4.320 -0.000 0.000 0.243 279 A C 1.815 179.423 177.584 0.041 0.000 1.076 279 A CA 0.056 52.116 52.037 0.038 0.000 0.773 279 A CB -0.041 19.024 19.000 0.110 0.000 1.010 279 A HN 0.518 nan 8.150 nan 0.000 0.493 280 A N 2.669 125.559 122.820 0.115 0.000 1.858 280 A HA 0.140 4.460 4.320 -0.000 0.000 0.216 280 A C 1.067 178.831 177.584 0.299 0.000 1.190 280 A CA 1.459 53.605 52.037 0.183 0.000 0.617 280 A CB -0.809 18.273 19.000 0.135 0.000 0.827 280 A HN 0.861 nan 8.150 nan 0.000 0.443 281 V N 0.758 120.809 119.914 0.228 0.000 2.508 281 V HA 0.441 4.561 4.120 -0.000 0.000 0.281 281 V C 1.107 177.374 176.094 0.288 0.000 1.041 281 V CA -0.123 62.274 62.300 0.162 0.000 1.016 281 V CB 0.471 32.275 31.823 -0.031 0.000 0.984 281 V HN 0.508 nan 8.190 nan 0.000 0.478 282 G N 2.674 111.643 108.800 0.282 0.000 2.557 282 G HA2 0.262 4.222 3.960 -0.000 0.000 0.292 282 G HA3 0.262 4.222 3.960 -0.000 0.000 0.292 282 G C 0.758 175.747 174.900 0.147 0.000 1.237 282 G CA -0.010 45.288 45.100 0.329 0.000 0.978 282 G HN 0.793 nan 8.290 nan 0.000 0.498 283 E N -0.986 119.244 120.200 0.050 0.000 2.085 283 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 283 E C 1.630 178.122 176.600 -0.180 0.000 0.994 283 E CA 1.546 57.861 56.400 -0.141 0.000 0.801 283 E CB -0.180 29.286 29.700 -0.391 0.000 0.743 283 E HN 0.626 nan 8.360 nan 0.000 0.453 284 Y N -0.077 120.278 120.300 0.091 0.000 2.301 284 Y HA -0.026 4.524 4.550 -0.000 0.000 0.295 284 Y C 2.188 178.116 175.900 0.047 0.000 1.119 284 Y CA 0.552 58.664 58.100 0.021 0.000 1.162 284 Y CB -0.642 37.728 38.460 -0.149 0.000 1.046 284 Y HN 0.102 nan 8.280 nan 0.000 0.538 285 L N 0.915 122.305 121.223 0.279 0.000 2.081 285 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 285 L C 2.325 179.179 176.870 -0.026 0.000 1.080 285 L CA 1.926 56.900 54.840 0.224 0.000 0.754 285 L CB -1.048 41.097 42.059 0.143 0.000 0.893 285 L HN 0.173 nan 8.230 nan 0.000 0.433 286 A N 0.229 122.993 122.820 -0.094 0.000 1.917 286 A HA -0.305 4.014 4.320 -0.000 0.000 0.219 286 A C 1.914 179.487 177.584 -0.017 0.000 1.182 286 A CA 2.034 53.924 52.037 -0.245 0.000 0.633 286 A CB -1.220 17.814 19.000 0.058 0.000 0.819 286 A HN 0.745 nan 8.150 nan 0.000 0.448 287 D N -0.976 119.470 120.400 0.077 0.000 2.269 287 D HA -0.147 4.493 4.640 -0.000 0.000 0.208 287 D C 1.717 178.057 176.300 0.068 0.000 0.963 287 D CA 1.330 55.388 54.000 0.097 0.000 0.864 287 D CB -0.465 40.420 40.800 0.142 0.000 0.936 287 D HN 0.611 nan 8.370 nan 0.000 0.505 288 Q N -0.497 119.344 119.800 0.070 0.000 2.425 288 Q HA 0.225 4.565 4.340 -0.000 0.000 0.204 288 Q C 1.773 177.827 176.000 0.089 0.000 0.933 288 Q CA 0.161 56.017 55.803 0.087 0.000 0.939 288 Q CB 0.288 29.112 28.738 0.143 0.000 1.044 288 Q HN 0.384 nan 8.270 nan 0.000 0.513 289 L N -0.606 120.640 121.223 0.038 0.000 2.446 289 L HA -0.021 4.319 4.340 -0.000 0.000 0.219 289 L C 1.930 178.931 176.870 0.219 0.000 1.116 289 L CA 0.052 54.934 54.840 0.071 0.000 0.844 289 L CB 0.100 42.091 42.059 -0.114 0.000 0.970 289 L HN 0.062 nan 8.230 nan 0.000 0.457 290 V N 0.060 120.100 119.914 0.210 0.000 2.295 290 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 290 V C 2.356 178.609 176.094 0.264 0.000 1.049 290 V CA 1.610 64.050 62.300 0.232 0.000 1.024 290 V CB -0.283 31.546 31.823 0.009 0.000 0.648 290 V HN 0.264 nan 8.190 nan 0.000 0.447 291 L N -0.125 121.212 121.223 0.190 0.000 2.027 291 L HA -0.038 4.302 4.340 -0.000 0.000 0.206 291 L C 0.020 177.059 176.870 0.283 0.000 1.074 291 L CA 2.278 57.238 54.840 0.201 0.000 0.745 291 L CB -1.903 40.236 42.059 0.134 0.000 0.898 291 L HN 0.321 nan 8.230 nan 0.000 0.433 292 P HA -0.147 nan 4.420 nan 0.000 0.216 292 P C 1.987 179.386 177.300 0.165 0.000 1.153 292 P CA 1.585 64.857 63.100 0.287 0.000 0.848 292 P CB -0.050 31.742 31.700 0.152 0.000 0.787 293 M N -0.919 118.791 119.600 0.182 0.000 2.175 293 M HA -0.083 4.397 4.480 -0.000 0.000 0.264 293 M C 2.201 178.532 176.300 0.051 0.000 1.063 293 M CA 1.835 57.214 55.300 0.131 0.000 1.119 293 M CB -0.837 31.898 32.600 0.226 0.000 1.377 293 M HN -0.103 nan 8.290 nan 0.000 0.415 294 A N 0.630 123.540 122.820 0.151 0.000 1.908 294 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 294 A C 2.070 179.620 177.584 -0.057 0.000 1.181 294 A CA 1.473 53.549 52.037 0.065 0.000 0.627 294 A CB -0.921 18.226 19.000 0.245 0.000 0.818 294 A HN 0.460 nan 8.150 nan 0.000 0.445 295 L N -0.949 120.242 121.223 -0.053 0.000 2.141 295 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 295 L C 2.964 179.377 176.870 -0.761 0.000 1.094 295 L CA 0.834 55.551 54.840 -0.204 0.000 0.763 295 L CB -0.404 41.719 42.059 0.106 0.000 0.908 295 L HN 0.421 nan 8.230 nan 0.000 0.437 296 A N -0.335 122.053 122.820 -0.721 0.000 2.067 296 A HA 0.062 4.381 4.320 -0.000 0.000 0.219 296 A C 1.966 179.347 177.584 -0.337 0.000 1.158 296 A CA 1.190 52.804 52.037 -0.704 0.000 0.661 296 A CB -0.655 18.256 19.000 -0.148 0.000 0.801 296 A HN 0.540 nan 8.150 nan 0.000 0.452 297 G N -2.941 105.712 108.800 -0.246 0.000 2.179 297 G HA2 0.208 4.168 3.960 -0.000 0.000 0.260 297 G HA3 0.208 4.168 3.960 -0.000 0.000 0.260 297 G C 0.278 175.093 174.900 -0.143 0.000 0.977 297 G CA 0.794 45.795 45.100 -0.166 0.000 0.641 297 G HN 2.034 nan 8.290 nan 0.000 0.533 298 A N -1.761 120.984 122.820 -0.126 0.000 2.586 298 A HA 1.134 5.454 4.320 -0.000 0.000 0.291 298 A C 0.369 177.918 177.584 -0.058 0.000 1.062 298 A CA 0.891 52.868 52.037 -0.100 0.000 0.666 298 A CB 1.003 19.968 19.000 -0.058 0.000 1.281 298 A HN 2.464 nan 8.150 nan 0.000 0.421 299 G N -0.196 108.577 108.800 -0.045 0.000 2.333 299 G HA2 0.601 4.561 3.960 -0.000 0.000 0.330 299 G HA3 0.601 4.561 3.960 -0.000 0.000 0.330 299 G C -1.291 173.618 174.900 0.016 0.000 1.465 299 G CA 0.135 45.247 45.100 0.020 0.000 0.996 299 G HN 1.911 nan 8.290 nan 0.000 0.655 300 E N -1.229 119.013 120.200 0.070 0.000 2.407 300 E HA 0.816 5.166 4.350 -0.000 0.000 0.279 300 E C -1.222 175.464 176.600 0.143 0.000 1.012 300 E CA -1.233 55.174 56.400 0.011 0.000 0.800 300 E CB 2.405 32.085 29.700 -0.033 0.000 1.276 300 E HN 1.571 nan 8.360 nan 0.000 0.452 301 F N -1.401 118.594 119.950 0.075 0.000 2.686 301 F HA 0.699 5.226 4.527 -0.000 0.000 0.311 301 F C -0.917 174.924 175.800 0.068 0.000 1.128 301 F CA -0.817 57.225 58.000 0.070 0.000 0.946 301 F CB 1.439 40.488 39.000 0.082 0.000 1.336 301 F HN 0.481 nan 8.300 nan 0.000 0.457 302 T N -0.085 114.647 114.554 0.296 0.000 2.895 302 T HA 0.770 5.120 4.350 -0.000 0.000 0.283 302 T C -1.185 173.727 174.700 0.353 0.000 1.014 302 T CA -0.845 61.372 62.100 0.196 0.000 1.037 302 T CB 1.701 70.639 68.868 0.116 0.000 1.006 302 T HN 1.205 nan 8.240 nan 0.000 0.468 303 V N 1.112 121.180 119.914 0.257 0.000 2.932 303 V HA 0.667 4.787 4.120 -0.000 0.000 0.307 303 V C 0.862 177.053 176.094 0.161 0.000 1.147 303 V CA -0.192 62.265 62.300 0.262 0.000 0.951 303 V CB 1.646 33.686 31.823 0.362 0.000 1.031 303 V HN 1.207 nan 8.190 nan 0.000 0.426 304 A N 4.001 126.913 122.820 0.154 0.000 1.877 304 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 304 A C 1.043 178.721 177.584 0.157 0.000 1.186 304 A CA 1.688 53.800 52.037 0.125 0.000 0.620 304 A CB -0.292 18.776 19.000 0.112 0.000 0.822 304 A HN 1.057 nan 8.150 nan 0.000 0.443 305 H N -0.533 118.568 119.070 0.053 0.000 3.172 305 H HA 0.383 4.939 4.556 -0.000 0.000 0.322 305 H C -3.245 172.102 175.328 0.031 0.000 1.003 305 H CA -1.987 54.078 56.048 0.028 0.000 1.466 305 H CB 1.230 30.997 29.762 0.008 0.000 1.673 305 H HN 0.028 nan 8.280 nan 0.000 0.512 306 P HA 0.015 nan 4.420 nan 0.000 0.270 306 P C -0.136 177.047 177.300 -0.195 0.000 1.242 306 P CA 0.113 63.129 63.100 -0.140 0.000 0.768 306 P CB 0.638 32.257 31.700 -0.136 0.000 0.820 307 S N 2.017 117.711 115.700 -0.010 0.000 2.655 307 S HA 0.086 4.556 4.470 -0.000 0.000 0.265 307 S C 1.460 176.051 174.600 -0.015 0.000 1.240 307 S CA -0.545 57.675 58.200 0.033 0.000 0.986 307 S CB 0.459 63.693 63.200 0.056 0.000 0.985 307 S HN 0.559 nan 8.310 nan 0.000 0.562 308 C N 0.813 120.088 119.300 -0.042 0.000 2.413 308 C HA -0.124 4.336 4.460 -0.000 0.000 0.276 308 C C 2.652 177.632 174.990 -0.016 0.000 1.236 308 C CA 1.389 60.368 59.018 -0.065 0.000 1.735 308 C CB -1.937 25.730 27.740 -0.122 0.000 2.031 308 C HN 0.939 nan 8.230 nan 0.000 0.474 309 H N -0.111 118.970 119.070 0.019 0.000 2.387 309 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 309 H C 2.010 177.332 175.328 -0.011 0.000 1.090 309 H CA 1.844 57.896 56.048 0.008 0.000 1.332 309 H CB -0.860 28.922 29.762 0.032 0.000 1.386 309 H HN 0.488 nan 8.280 nan 0.000 0.516 310 L N 0.444 121.741 121.223 0.123 0.000 2.012 310 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 310 L C 2.021 178.872 176.870 -0.032 0.000 1.073 310 L CA 1.311 56.182 54.840 0.052 0.000 0.748 310 L CB -0.838 41.264 42.059 0.071 0.000 0.891 310 L HN 0.053 nan 8.230 nan 0.000 0.431 311 L N -0.662 120.543 121.223 -0.031 0.000 2.083 311 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 311 L C 2.479 179.317 176.870 -0.053 0.000 1.083 311 L CA 2.087 56.890 54.840 -0.061 0.000 0.752 311 L CB -1.465 40.565 42.059 -0.049 0.000 0.899 311 L HN 0.302 nan 8.230 nan 0.000 0.433 312 T N -0.605 113.941 114.554 -0.014 0.000 2.708 312 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 312 T C 1.743 176.419 174.700 -0.040 0.000 1.037 312 T CA 1.429 63.523 62.100 -0.009 0.000 1.146 312 T CB -0.209 68.683 68.868 0.041 0.000 0.865 312 T HN 0.273 nan 8.240 nan 0.000 0.435 313 N N 1.082 119.753 118.700 -0.049 0.000 2.120 313 N HA 0.046 4.786 4.740 -0.000 0.000 0.188 313 N C 1.870 177.301 175.510 -0.132 0.000 1.024 313 N CA 0.824 53.824 53.050 -0.082 0.000 0.852 313 N CB -0.447 37.999 38.487 -0.068 0.000 1.003 313 N HN 0.385 nan 8.380 nan 0.000 0.424 314 I N 0.941 121.376 120.570 -0.225 0.000 2.208 314 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 314 I C 2.231 178.282 176.117 -0.110 0.000 1.097 314 I CA 1.065 62.163 61.300 -0.337 0.000 1.363 314 I CB -0.261 37.462 38.000 -0.461 0.000 1.051 314 I HN 0.075 nan 8.210 nan 0.000 0.413 315 A N 0.212 122.990 122.820 -0.070 0.000 1.902 315 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 315 A C 2.399 179.989 177.584 0.010 0.000 1.181 315 A CA 1.657 53.682 52.037 -0.021 0.000 0.623 315 A CB -0.836 18.149 19.000 -0.024 0.000 0.818 315 A HN 0.249 nan 8.150 nan 0.000 0.443 316 V N -0.639 119.278 119.914 0.006 0.000 2.453 316 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 316 V C 2.540 178.726 176.094 0.153 0.000 1.048 316 V CA 1.655 63.995 62.300 0.065 0.000 1.049 316 V CB -0.592 31.225 31.823 -0.011 0.000 0.672 316 V HN 0.348 nan 8.190 nan 0.000 0.457 317 V N 0.169 120.133 119.914 0.082 0.000 2.332 317 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 317 V C 2.387 178.584 176.094 0.171 0.000 1.055 317 V CA 2.178 64.559 62.300 0.135 0.000 1.038 317 V CB -0.600 31.326 31.823 0.172 0.000 0.651 317 V HN 0.636 nan 8.190 nan 0.000 0.450 318 E N -0.733 119.548 120.200 0.135 0.000 2.338 318 E HA -0.137 4.213 4.350 -0.000 0.000 0.197 318 E C 2.323 178.950 176.600 0.045 0.000 1.007 318 E CA 0.314 56.775 56.400 0.102 0.000 0.849 318 E CB -0.020 29.735 29.700 0.092 0.000 0.774 318 E HN 0.411 nan 8.360 nan 0.000 0.506 319 R N -0.447 120.079 120.500 0.044 0.000 2.127 319 R HA 0.011 4.350 4.340 -0.000 0.000 0.217 319 R C 1.490 177.683 176.300 -0.180 0.000 1.074 319 R CA 0.820 56.867 56.100 -0.088 0.000 0.991 319 R CB -0.140 30.067 30.300 -0.156 0.000 0.895 319 R HN 0.223 nan 8.270 nan 0.000 0.450 320 F N -0.389 119.537 119.950 -0.040 0.000 2.678 320 F HA 0.273 4.800 4.527 -0.000 0.000 0.291 320 F C 0.841 176.619 175.800 -0.037 0.000 1.123 320 F CA 0.179 58.154 58.000 -0.041 0.000 1.395 320 F CB 0.513 39.478 39.000 -0.060 0.000 1.121 320 F HN -0.231 nan 8.300 nan 0.000 0.592 321 L N 0.465 121.773 121.223 0.142 0.000 2.354 321 L HA 0.371 4.711 4.340 -0.000 0.000 0.264 321 L C -1.654 175.232 176.870 0.027 0.000 1.008 321 L CA -1.835 53.046 54.840 0.068 0.000 0.819 321 L CB 1.922 44.019 42.059 0.063 0.000 1.339 321 L HN -0.335 nan 8.230 nan 0.000 0.420 322 P HA 0.000 nan 4.420 nan 0.000 0.241 322 P C 0.365 177.651 177.300 -0.022 0.000 1.191 322 P CA 0.205 63.293 63.100 -0.019 0.000 0.771 322 P CB 0.111 31.794 31.700 -0.028 0.000 0.929 323 V N 2.257 122.157 119.914 -0.024 0.000 2.814 323 V HA -0.061 4.058 4.120 -0.000 0.000 0.307 323 V C 1.028 177.099 176.094 -0.037 0.000 1.089 323 V CA 0.753 63.012 62.300 -0.068 0.000 1.212 323 V CB -0.361 31.414 31.823 -0.080 0.000 0.912 323 V HN 0.149 nan 8.190 nan 0.000 0.497 324 R N 3.006 123.444 120.500 -0.103 0.000 2.686 324 R HA 0.560 4.900 4.340 -0.000 0.000 0.286 324 R C -1.248 174.983 176.300 -0.115 0.000 0.969 324 R CA -0.647 55.442 56.100 -0.019 0.000 0.898 324 R CB 1.833 32.127 30.300 -0.010 0.000 1.183 324 R HN 0.500 nan 8.270 nan 0.000 0.456 325 F N -0.083 119.849 119.950 -0.030 0.000 2.450 325 F HA 0.378 4.905 4.527 -0.000 0.000 0.332 325 F C 0.966 176.736 175.800 -0.050 0.000 1.093 325 F CA -0.370 57.604 58.000 -0.043 0.000 1.003 325 F CB 2.013 40.988 39.000 -0.041 0.000 1.151 325 F HN 0.272 nan 8.300 nan 0.000 0.474 326 S N 3.530 119.291 115.700 0.102 0.000 2.475 326 S HA 0.789 5.259 4.470 -0.000 0.000 0.298 326 S C -1.182 173.436 174.600 0.030 0.000 1.119 326 S CA -0.525 57.700 58.200 0.040 0.000 1.085 326 S CB 0.485 63.679 63.200 -0.009 0.000 1.028 326 S HN 0.531 nan 8.310 nan 0.000 0.489 327 L N 5.615 126.842 121.223 0.007 0.000 2.342 327 L HA 0.602 4.942 4.340 -0.000 0.000 0.276 327 L C -0.873 175.981 176.870 -0.027 0.000 0.997 327 L CA -0.341 54.484 54.840 -0.024 0.000 0.838 327 L CB 1.672 43.713 42.059 -0.031 0.000 1.224 327 L HN 0.578 nan 8.230 nan 0.000 0.416 328 I N 2.749 123.299 120.570 -0.033 0.000 2.439 328 I HA 0.301 4.471 4.170 -0.000 0.000 0.285 328 I C -0.052 176.051 176.117 -0.024 0.000 1.021 328 I CA -0.415 60.870 61.300 -0.025 0.000 1.091 328 I CB 1.944 39.930 38.000 -0.023 0.000 1.242 328 I HN 0.660 nan 8.210 nan 0.000 0.439 329 E N 4.862 125.051 120.200 -0.018 0.000 2.227 329 E HA 0.457 4.807 4.350 -0.000 0.000 0.282 329 E C -1.036 175.560 176.600 -0.007 0.000 1.015 329 E CA -0.140 56.252 56.400 -0.012 0.000 0.823 329 E CB 1.048 30.740 29.700 -0.012 0.000 1.081 329 E HN 0.542 nan 8.360 nan 0.000 0.396 330 T N 4.694 119.246 114.554 -0.003 0.000 2.840 330 T HA 0.137 4.487 4.350 -0.000 0.000 0.287 330 T C -1.156 173.547 174.700 0.004 0.000 0.991 330 T CA -0.706 61.394 62.100 -0.000 0.000 0.964 330 T CB 0.893 69.760 68.868 -0.001 0.000 0.954 330 T HN 0.602 nan 8.240 nan 0.000 0.438 331 D N 2.669 123.071 120.400 0.004 0.000 2.735 331 D HA -0.194 4.446 4.640 -0.000 0.000 0.235 331 D C 1.301 177.607 176.300 0.009 0.000 1.175 331 D CA 1.865 55.868 54.000 0.006 0.000 0.683 331 D CB -1.132 39.670 40.800 0.005 0.000 1.008 331 D HN 1.269 nan 8.370 nan 0.000 0.416 332 G N -1.999 106.808 108.800 0.012 0.000 2.184 332 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.264 332 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.264 332 G C 0.325 175.241 174.900 0.026 0.000 0.975 332 G CA 0.375 45.487 45.100 0.019 0.000 0.642 332 G HN 0.619 nan 8.290 nan 0.000 0.536 333 V N 0.801 120.728 119.914 0.021 0.000 2.604 333 V HA 0.675 4.795 4.120 -0.000 0.000 0.305 333 V C 0.242 176.348 176.094 0.020 0.000 1.043 333 V CA -0.214 62.104 62.300 0.031 0.000 0.888 333 V CB 2.098 33.940 31.823 0.031 0.000 0.995 333 V HN 0.241 nan 8.190 nan 0.000 0.429 334 T N 5.209 119.777 114.554 0.023 0.000 2.767 334 T HA 0.367 4.716 4.350 -0.000 0.000 0.284 334 T C -0.017 174.670 174.700 -0.021 0.000 0.973 334 T CA -0.312 61.785 62.100 -0.005 0.000 0.996 334 T CB 0.530 69.387 68.868 -0.019 0.000 0.927 334 T HN 0.602 nan 8.240 nan 0.000 0.456 335 R N 3.409 123.882 120.500 -0.045 0.000 2.210 335 R HA 0.421 4.761 4.340 -0.000 0.000 0.338 335 R C -1.033 175.174 176.300 -0.155 0.000 1.062 335 R CA -0.367 55.681 56.100 -0.087 0.000 0.902 335 R CB 0.245 30.513 30.300 -0.053 0.000 1.050 335 R HN 0.397 nan 8.270 nan 0.000 0.461 336 V N 5.006 124.718 119.914 -0.337 0.000 2.364 336 V HA 0.284 4.404 4.120 -0.000 0.000 0.272 336 V C -0.181 175.727 176.094 -0.309 0.000 1.036 336 V CA -0.239 61.831 62.300 -0.383 0.000 0.880 336 V CB 1.027 32.344 31.823 -0.843 0.000 0.991 336 V HN 0.957 nan 8.190 nan 0.000 0.460 337 S N 5.165 120.806 115.700 -0.099 0.000 2.569 337 S HA 0.747 5.217 4.470 -0.000 0.000 0.280 337 S C -0.881 173.611 174.600 -0.182 0.000 1.111 337 S CA -0.866 57.266 58.200 -0.115 0.000 0.887 337 S CB 1.762 64.903 63.200 -0.098 0.000 1.095 337 S HN 0.387 nan 8.310 nan 0.000 0.476 338 I N 2.136 122.529 120.570 -0.295 0.000 2.428 338 I HA 0.274 4.444 4.170 -0.000 0.000 0.289 338 I C 0.928 176.896 176.117 -0.249 0.000 1.019 338 I CA -0.367 60.655 61.300 -0.462 0.000 1.351 338 I CB 0.915 38.609 38.000 -0.511 0.000 1.412 338 I HN 0.733 nan 8.210 nan 0.000 0.513 339 E N 0.000 120.070 120.200 -0.217 0.000 2.725 339 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 339 E CA 0.000 56.326 56.400 -0.124 0.000 0.976 339 E CB 0.000 29.647 29.700 -0.089 0.000 0.812 339 E HN 0.000 nan 8.360 nan 0.000 0.440