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 1p1w_1_A DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT YVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTTDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.614 176.600 0.023 0.000 0.988 4 K CA 0.000 56.295 56.287 0.013 0.000 0.838 4 K CB 0.000 nan 32.500 nan 0.000 1.064 5 T N 2.500 117.067 114.554 0.022 0.000 2.799 5 T HA 0.333 4.688 4.350 0.007 0.000 0.296 5 T C 0.541 175.246 174.700 0.009 0.000 0.947 5 T CA -0.224 61.900 62.100 0.040 0.000 1.141 5 T CB 0.580 69.464 68.868 0.027 0.000 0.891 5 T HN 0.505 nan 8.240 nan 0.000 0.533 6 V N 5.347 125.264 119.914 0.004 0.000 2.508 6 V HA 0.090 4.214 4.120 0.007 0.000 0.281 6 V C 0.524 176.612 176.094 -0.010 0.000 1.041 6 V CA -0.483 61.748 62.300 -0.114 0.000 1.016 6 V CB 0.952 32.505 31.823 -0.450 0.000 0.984 6 V HN 0.647 nan 8.190 nan 0.000 0.478 7 V N 6.782 126.671 119.914 -0.042 0.000 2.389 7 V HA 0.170 4.294 4.120 0.007 0.000 0.264 7 V C 0.183 176.266 176.094 -0.019 0.000 1.049 7 V CA -0.267 62.028 62.300 -0.008 0.000 0.932 7 V CB 1.163 32.973 31.823 -0.022 0.000 1.011 7 V HN 0.615 nan 8.190 nan 0.000 0.475 8 V N 4.477 124.411 119.914 0.033 0.000 2.364 8 V HA 0.289 4.414 4.120 0.007 0.000 0.272 8 V C 0.575 176.652 176.094 -0.028 0.000 1.036 8 V CA -0.129 62.174 62.300 0.005 0.000 0.880 8 V CB 1.535 33.395 31.823 0.062 0.000 0.991 8 V HN 0.891 nan 8.190 nan 0.000 0.460 9 T N 4.079 118.599 114.554 -0.057 0.000 2.799 9 T HA 0.569 4.923 4.350 0.007 0.000 0.286 9 T C -0.162 174.479 174.700 -0.097 0.000 0.973 9 T CA 0.087 62.142 62.100 -0.075 0.000 1.035 9 T CB 1.162 69.988 68.868 -0.069 0.000 0.932 9 T HN 0.928 nan 8.240 nan 0.000 0.469 10 T N 3.687 118.161 114.554 -0.133 0.000 2.696 10 T HA 0.711 5.065 4.350 0.007 0.000 0.291 10 T C -1.620 172.962 174.700 -0.197 0.000 1.095 10 T CA -0.705 61.300 62.100 -0.157 0.000 1.026 10 T CB 1.184 69.953 68.868 -0.165 0.000 1.390 10 T HN 0.676 nan 8.240 nan 0.000 0.513 11 I N 1.318 121.761 120.570 -0.213 0.000 2.686 11 I HA 0.526 4.701 4.170 0.007 0.000 0.295 11 I C -1.146 174.871 176.117 -0.167 0.000 1.114 11 I CA -1.280 59.881 61.300 -0.232 0.000 1.038 11 I CB 1.752 39.517 38.000 -0.393 0.000 1.238 11 I HN 0.581 nan 8.210 nan 0.000 0.420 12 L N 6.099 127.245 121.223 -0.128 0.000 2.515 12 L HA 0.259 4.603 4.340 0.007 0.000 0.281 12 L C -0.669 176.189 176.870 -0.020 0.000 1.131 12 L CA 0.423 55.223 54.840 -0.066 0.000 0.905 12 L CB -0.070 41.968 42.059 -0.036 0.000 1.246 12 L HN 0.495 nan 8.230 nan 0.000 0.463 13 E N 2.165 122.371 120.200 0.010 0.000 2.378 13 E HA 0.230 4.584 4.350 0.007 0.000 0.282 13 E C -1.058 175.575 176.600 0.055 0.000 0.910 13 E CA -0.291 56.160 56.400 0.085 0.000 0.816 13 E CB 1.298 31.091 29.700 0.155 0.000 1.359 13 E HN 0.363 nan 8.360 nan 0.000 0.397 14 S N 5.517 121.207 115.700 -0.015 0.000 2.549 14 S HA 0.228 4.703 4.470 0.007 0.000 0.283 14 S C -1.832 172.427 174.600 -0.569 0.000 1.320 14 S CA -0.733 57.343 58.200 -0.206 0.000 1.058 14 S CB 0.858 64.030 63.200 -0.048 0.000 0.882 14 S HN 0.495 nan 8.310 nan 0.000 0.498 15 P HA 0.194 nan 4.420 nan 0.000 0.259 15 P C -0.067 176.772 177.300 -0.769 0.000 1.530 15 P CA -0.057 62.497 63.100 -0.911 0.000 1.022 15 P CB 0.001 31.002 31.700 -1.165 0.000 1.514 16 Y N 0.246 120.326 120.300 -0.368 0.000 2.184 16 Y HA -0.009 4.546 4.550 0.008 0.000 0.290 16 Y C 1.427 177.174 175.900 -0.254 0.000 1.129 16 Y CA 1.165 59.145 58.100 -0.200 0.000 1.144 16 Y CB -0.106 38.313 38.460 -0.069 0.000 0.995 16 Y HN -0.231 nan 8.280 nan 0.000 0.513 17 V N 1.066 120.935 119.914 -0.075 0.000 2.668 17 V HA 0.388 4.512 4.120 0.007 0.000 0.304 17 V C -0.665 175.379 176.094 -0.083 0.000 1.071 17 V CA -0.955 61.277 62.300 -0.113 0.000 0.894 17 V CB 1.839 33.589 31.823 -0.122 0.000 1.008 17 V HN 0.052 nan 8.190 nan 0.000 0.425 18 M N 4.618 124.188 119.600 -0.050 0.000 2.484 18 M HA 0.627 5.112 4.480 0.007 0.000 0.289 18 M C -1.009 175.332 176.300 0.069 0.000 1.206 18 M CA -0.759 54.542 55.300 0.002 0.000 0.892 18 M CB 2.494 35.081 32.600 -0.022 0.000 1.712 18 M HN 0.350 nan 8.290 nan 0.000 0.462 19 M N 2.130 121.743 119.600 0.022 0.000 2.219 19 M HA 0.291 4.776 4.480 0.007 0.000 0.353 19 M C -0.157 176.160 176.300 0.029 0.000 1.304 19 M CA 0.303 55.548 55.300 -0.092 0.000 1.115 19 M CB -0.244 32.111 32.600 -0.407 0.000 1.664 19 M HN 0.547 nan 8.290 nan 0.000 0.459 20 K N 1.839 122.273 120.400 0.056 0.000 2.276 20 K HA 0.276 4.600 4.320 0.007 0.000 0.259 20 K C 0.562 177.261 176.600 0.166 0.000 1.001 20 K CA -0.207 56.146 56.287 0.111 0.000 0.927 20 K CB 0.253 32.803 32.500 0.083 0.000 0.969 20 K HN 0.672 nan 8.250 nan 0.000 0.490 21 K N 2.014 122.486 120.400 0.121 0.000 2.448 21 K HA -0.054 4.271 4.320 0.007 0.000 0.278 21 K C 0.335 176.964 176.600 0.048 0.000 1.009 21 K CA 0.023 56.365 56.287 0.093 0.000 0.995 21 K CB -0.374 32.165 32.500 0.065 0.000 0.917 21 K HN 0.819 nan 8.250 nan 0.000 0.481 22 N N 0.478 119.165 118.700 -0.022 0.000 2.725 22 N HA -0.228 4.516 4.740 0.007 0.000 0.249 22 N C 0.806 176.236 175.510 -0.133 0.000 1.103 22 N CA 1.456 54.444 53.050 -0.104 0.000 0.707 22 N CB -1.769 36.688 38.487 -0.050 0.000 1.043 22 N HN 1.089 nan 8.380 nan 0.000 0.553 23 H N -2.004 117.045 119.070 -0.035 0.000 2.489 23 H HA 0.124 4.685 4.556 0.008 0.000 0.293 23 H C 1.842 177.129 175.328 -0.069 0.000 1.066 23 H CA 1.813 57.818 56.048 -0.072 0.000 1.305 23 H CB -0.327 29.375 29.762 -0.100 0.000 1.386 23 H HN 0.454 nan 8.280 nan 0.000 0.551 24 E N 2.230 122.077 120.200 -0.588 0.000 2.209 24 E HA -0.142 4.213 4.350 0.007 0.000 0.196 24 E C 1.956 178.482 176.600 -0.125 0.000 0.993 24 E CA 1.804 58.018 56.400 -0.309 0.000 0.819 24 E CB -0.807 28.703 29.700 -0.316 0.000 0.745 24 E HN 0.966 nan 8.360 nan 0.000 0.477 25 M N -1.692 117.843 119.600 -0.108 0.000 2.404 25 M HA 0.467 4.952 4.480 0.007 0.000 0.271 25 M C 0.192 176.468 176.300 -0.041 0.000 1.128 25 M CA -0.120 55.144 55.300 -0.060 0.000 0.982 25 M CB 0.302 32.870 32.600 -0.054 0.000 1.445 25 M HN 0.038 nan 8.290 nan 0.000 0.495 26 L N 1.455 122.655 121.223 -0.039 0.000 2.331 26 L HA 0.715 5.059 4.340 0.007 0.000 0.268 26 L C -0.347 176.498 176.870 -0.041 0.000 1.015 26 L CA -0.904 53.915 54.840 -0.035 0.000 0.807 26 L CB 1.704 43.742 42.059 -0.034 0.000 1.293 26 L HN 0.260 nan 8.230 nan 0.000 0.451 27 E N -0.404 119.767 120.200 -0.049 0.000 2.383 27 E HA 0.693 5.048 4.350 0.007 0.000 0.275 27 E C -0.104 176.465 176.600 -0.052 0.000 0.918 27 E CA -0.090 56.282 56.400 -0.046 0.000 0.764 27 E CB 1.618 31.303 29.700 -0.025 0.000 1.252 27 E HN 0.782 nan 8.360 nan 0.000 0.449 28 G N 2.438 111.217 108.800 -0.034 0.000 2.566 28 G HA2 -0.390 3.574 3.960 0.007 0.000 0.280 28 G HA3 -0.390 3.574 3.960 0.007 0.000 0.280 28 G C 0.542 175.452 174.900 0.017 0.000 1.225 28 G CA 0.340 45.440 45.100 -0.000 0.000 0.966 28 G HN 0.624 nan 8.290 nan 0.000 0.560 29 N N 1.387 120.116 118.700 0.047 0.000 2.289 29 N HA -0.046 4.698 4.740 0.007 0.000 0.184 29 N C 1.897 177.457 175.510 0.082 0.000 1.016 29 N CA 1.534 54.664 53.050 0.133 0.000 0.872 29 N CB -0.235 38.270 38.487 0.031 0.000 0.973 29 N HN 0.590 nan 8.380 nan 0.000 0.433 30 E N 0.630 120.824 120.200 -0.010 0.000 2.409 30 E HA -0.069 4.285 4.350 0.007 0.000 0.198 30 E C 1.558 178.102 176.600 -0.093 0.000 1.024 30 E CA 0.289 56.675 56.400 -0.022 0.000 0.861 30 E CB -0.103 29.584 29.700 -0.021 0.000 0.788 30 E HN 0.447 nan 8.360 nan 0.000 0.521 31 R N -0.343 119.990 120.500 -0.279 0.000 2.189 31 R HA -0.014 4.331 4.340 0.007 0.000 0.218 31 R C 0.212 176.204 176.300 -0.514 0.000 1.074 31 R CA 0.591 56.410 56.100 -0.467 0.000 0.991 31 R CB 0.082 29.896 30.300 -0.810 0.000 0.883 31 R HN 0.126 nan 8.270 nan 0.000 0.457 32 Y N 0.562 120.870 120.300 0.013 0.000 2.496 32 Y HA 0.325 4.879 4.550 0.008 0.000 0.331 32 Y C 0.123 176.025 175.900 0.003 0.000 1.140 32 Y CA -1.485 56.608 58.100 -0.011 0.000 1.166 32 Y CB 1.183 39.630 38.460 -0.023 0.000 1.249 32 Y HN -0.002 nan 8.280 nan 0.000 0.479 33 E N -0.044 120.233 120.200 0.129 0.000 2.412 33 E HA 0.805 5.160 4.350 0.007 0.000 0.279 33 E C -0.729 175.694 176.600 -0.296 0.000 0.984 33 E CA -1.164 55.254 56.400 0.030 0.000 0.788 33 E CB 2.514 32.309 29.700 0.158 0.000 1.277 33 E HN 0.936 nan 8.360 nan 0.000 0.455 34 G N 0.242 108.582 108.800 -0.766 0.000 2.361 34 G HA2 -0.126 3.839 3.960 0.007 0.000 0.331 34 G HA3 -0.126 3.839 3.960 0.007 0.000 0.331 34 G C -0.603 173.510 174.900 -1.311 0.000 1.324 34 G CA -0.317 43.818 45.100 -1.609 0.000 0.984 34 G HN 0.607 nan 8.290 nan 0.000 0.586 35 Y N -0.032 119.421 120.300 -1.413 0.000 2.097 35 Y HA -0.141 4.413 4.550 0.007 0.000 0.282 35 Y C 3.020 178.843 175.900 -0.128 0.000 1.152 35 Y CA 3.145 60.946 58.100 -0.500 0.000 1.136 35 Y CB -0.478 37.929 38.460 -0.088 0.000 0.975 35 Y HN 0.561 nan 8.280 nan 0.000 0.498 36 C N -1.034 118.391 119.300 0.209 0.000 2.446 36 C HA -0.074 4.390 4.460 0.007 0.000 0.279 36 C C 2.779 177.735 174.990 -0.055 0.000 1.366 36 C CA 0.831 59.913 59.018 0.107 0.000 1.763 36 C CB -1.155 26.669 27.740 0.139 0.000 1.929 36 C HN 0.503 nan 8.230 nan 0.000 0.509 37 V N 1.065 120.931 119.914 -0.079 0.000 2.358 37 V HA -0.172 3.952 4.120 0.007 0.000 0.246 37 V C 2.094 178.189 176.094 0.002 0.000 1.047 37 V CA 2.132 64.421 62.300 -0.018 0.000 1.035 37 V CB -0.612 31.215 31.823 0.006 0.000 0.658 37 V HN 0.437 nan 8.190 nan 0.000 0.452 38 D N -0.119 120.269 120.400 -0.020 0.000 2.117 38 D HA -0.125 4.519 4.640 0.007 0.000 0.198 38 D C 1.923 178.174 176.300 -0.081 0.000 0.982 38 D CA 0.982 54.993 54.000 0.020 0.000 0.828 38 D CB -0.273 40.599 40.800 0.119 0.000 0.967 38 D HN 0.312 nan 8.370 nan 0.000 0.464 39 L N 0.894 122.002 121.223 -0.191 0.000 2.046 39 L HA -0.046 4.298 4.340 0.007 0.000 0.208 39 L C 2.089 178.834 176.870 -0.209 0.000 1.077 39 L CA 1.619 56.312 54.840 -0.245 0.000 0.747 39 L CB -0.824 41.020 42.059 -0.359 0.000 0.896 39 L HN -0.026 nan 8.230 nan 0.000 0.432 40 A N -0.458 122.239 122.820 -0.204 0.000 1.908 40 A HA -0.170 4.154 4.320 0.007 0.000 0.218 40 A C 2.466 179.806 177.584 -0.407 0.000 1.181 40 A CA 2.002 53.847 52.037 -0.320 0.000 0.627 40 A CB -1.191 17.628 19.000 -0.301 0.000 0.818 40 A HN 0.576 nan 8.150 nan 0.000 0.445 41 A N -0.626 122.096 122.820 -0.164 0.000 1.877 41 A HA -0.156 4.168 4.320 0.007 0.000 0.216 41 A C 1.989 179.517 177.584 -0.092 0.000 1.186 41 A CA 1.763 53.779 52.037 -0.034 0.000 0.620 41 A CB -0.432 18.617 19.000 0.080 0.000 0.822 41 A HN 0.447 nan 8.150 nan 0.000 0.443 42 E N -0.118 120.037 120.200 -0.076 0.000 2.072 42 E HA -0.117 4.237 4.350 0.007 0.000 0.191 42 E C 2.076 178.680 176.600 0.007 0.000 0.985 42 E CA 0.757 57.153 56.400 -0.006 0.000 0.801 42 E CB -0.343 29.365 29.700 0.014 0.000 0.750 42 E HN 0.553 nan 8.360 nan 0.000 0.452 43 I N 1.025 121.525 120.570 -0.117 0.000 2.179 43 I HA -0.212 3.963 4.170 0.007 0.000 0.242 43 I C 2.389 178.309 176.117 -0.329 0.000 1.088 43 I CA 1.099 62.317 61.300 -0.137 0.000 1.357 43 I CB -1.342 36.583 38.000 -0.125 0.000 1.051 43 I HN -0.048 nan 8.210 nan 0.000 0.409 44 A N 0.696 123.148 122.820 -0.614 0.000 1.902 44 A HA -0.257 4.067 4.320 0.007 0.000 0.217 44 A C 2.465 179.641 177.584 -0.680 0.000 1.181 44 A CA 1.956 53.249 52.037 -1.240 0.000 0.623 44 A CB -0.588 17.892 19.000 -0.866 0.000 0.818 44 A HN 0.404 nan 8.150 nan 0.000 0.443 45 K N -1.312 118.891 120.400 -0.330 0.000 2.057 45 K HA -0.205 4.119 4.320 0.007 0.000 0.207 45 K C 1.971 178.422 176.600 -0.248 0.000 1.049 45 K CA 1.493 57.639 56.287 -0.235 0.000 0.931 45 K CB -0.338 32.051 32.500 -0.185 0.000 0.714 45 K HN 0.657 nan 8.250 nan 0.000 0.440 46 H N -0.518 118.445 119.070 -0.179 0.000 2.389 46 H HA -0.062 4.499 4.556 0.008 0.000 0.299 46 H C 1.972 177.237 175.328 -0.104 0.000 1.081 46 H CA 1.500 57.479 56.048 -0.114 0.000 1.345 46 H CB 0.044 29.753 29.762 -0.087 0.000 1.393 46 H HN 0.327 nan 8.280 nan 0.000 0.520 47 C N 0.170 119.438 119.300 -0.052 0.000 2.626 47 C HA 0.231 4.695 4.460 0.007 0.000 0.266 47 C C 1.547 176.543 174.990 0.010 0.000 1.317 47 C CA 0.494 59.522 59.018 0.017 0.000 1.716 47 C CB -0.798 27.041 27.740 0.166 0.000 1.819 47 C HN 0.777 nan 8.230 nan 0.000 0.578 48 G N 1.876 110.603 108.800 -0.122 0.000 2.314 48 G HA2 -0.240 3.725 3.960 0.007 0.000 0.292 48 G HA3 -0.240 3.725 3.960 0.007 0.000 0.292 48 G C -0.346 174.592 174.900 0.063 0.000 1.059 48 G CA 0.632 45.703 45.100 -0.049 0.000 0.982 48 G HN 0.770 nan 8.290 nan 0.000 0.505 49 F N -2.020 117.964 119.950 0.056 0.000 2.603 49 F HA 0.876 5.407 4.527 0.008 0.000 0.317 49 F C -0.200 175.688 175.800 0.146 0.000 1.066 49 F CA -2.616 55.430 58.000 0.076 0.000 0.941 49 F CB 1.221 40.258 39.000 0.061 0.000 1.291 49 F HN 0.019 nan 8.300 nan 0.000 0.472 50 K N 1.412 122.092 120.400 0.467 0.000 2.098 50 K HA 0.531 4.855 4.320 0.007 0.000 0.261 50 K C -1.582 175.323 176.600 0.508 0.000 0.987 50 K CA -0.729 55.764 56.287 0.344 0.000 0.916 50 K CB 1.618 34.198 32.500 0.134 0.000 1.039 50 K HN 0.809 nan 8.250 nan 0.000 0.455 51 Y N -1.475 118.961 120.300 0.227 0.000 2.625 51 Y HA 0.516 5.070 4.550 0.008 0.000 0.338 51 Y C -1.307 174.654 175.900 0.101 0.000 1.123 51 Y CA -1.458 56.750 58.100 0.180 0.000 1.046 51 Y CB 1.286 39.923 38.460 0.295 0.000 1.299 51 Y HN 0.370 nan 8.280 nan 0.000 0.464 52 K N 2.844 123.330 120.400 0.143 0.000 2.502 52 K HA 0.544 4.868 4.320 0.007 0.000 0.254 52 K C -1.791 174.894 176.600 0.142 0.000 0.947 52 K CA -0.549 55.773 56.287 0.059 0.000 0.834 52 K CB 1.095 33.616 32.500 0.034 0.000 1.112 52 K HN 0.893 nan 8.250 nan 0.000 0.427 53 L N 3.726 125.045 121.223 0.159 0.000 2.367 53 L HA 0.290 4.634 4.340 0.007 0.000 0.275 53 L C 0.252 177.134 176.870 0.021 0.000 1.129 53 L CA -0.142 54.756 54.840 0.096 0.000 0.839 53 L CB 1.082 43.183 42.059 0.071 0.000 1.133 53 L HN 0.769 nan 8.230 nan 0.000 0.453 54 T N 0.629 115.148 114.554 -0.057 0.000 2.921 54 T HA 0.535 4.889 4.350 0.007 0.000 0.297 54 T C -0.459 174.164 174.700 -0.130 0.000 1.013 54 T CA -0.850 61.218 62.100 -0.054 0.000 0.990 54 T CB 1.573 70.433 68.868 -0.014 0.000 1.023 54 T HN 0.159 nan 8.240 nan 0.000 0.447 55 I N 3.484 123.976 120.570 -0.130 0.000 2.416 55 I HA 0.194 4.369 4.170 0.007 0.000 0.288 55 I C 1.205 177.270 176.117 -0.087 0.000 1.051 55 I CA -0.937 60.275 61.300 -0.146 0.000 1.375 55 I CB 1.048 38.979 38.000 -0.114 0.000 1.407 55 I HN 0.702 nan 8.210 nan 0.000 0.516 56 V N 7.877 127.730 119.914 -0.102 0.000 2.681 56 V HA -0.016 4.108 4.120 0.007 0.000 0.306 56 V C 1.650 177.715 176.094 -0.048 0.000 1.077 56 V CA 1.025 63.281 62.300 -0.074 0.000 1.224 56 V CB 0.882 32.646 31.823 -0.099 0.000 0.879 56 V HN 1.043 nan 8.190 nan 0.000 0.494 57 G N 5.140 113.926 108.800 -0.022 0.000 2.491 57 G HA2 -0.280 3.684 3.960 0.007 0.000 0.218 57 G HA3 -0.280 3.684 3.960 0.007 0.000 0.218 57 G C 0.882 175.778 174.900 -0.007 0.000 1.180 57 G CA 0.988 46.083 45.100 -0.009 0.000 0.774 57 G HN 1.054 nan 8.290 nan 0.000 0.562 58 D N -0.310 120.088 120.400 -0.004 0.000 2.328 58 D HA 0.227 4.871 4.640 0.007 0.000 0.226 58 D C 1.645 177.940 176.300 -0.008 0.000 1.066 58 D CA 0.439 54.441 54.000 0.003 0.000 0.861 58 D CB -0.754 40.058 40.800 0.018 0.000 0.912 58 D HN 0.543 nan 8.370 nan 0.000 0.521 59 G N 0.395 109.173 108.800 -0.037 0.000 2.283 59 G HA2 -0.344 3.620 3.960 0.007 0.000 0.280 59 G HA3 -0.344 3.620 3.960 0.007 0.000 0.280 59 G C -0.002 174.845 174.900 -0.089 0.000 1.029 59 G CA 0.583 45.642 45.100 -0.068 0.000 0.840 59 G HN 0.500 nan 8.290 nan 0.000 0.505 60 K N -1.860 118.491 120.400 -0.082 0.000 2.281 60 K HA 0.599 4.924 4.320 0.007 0.000 0.242 60 K C 0.632 177.155 176.600 -0.128 0.000 0.971 60 K CA -1.098 55.164 56.287 -0.042 0.000 0.834 60 K CB 1.186 33.722 32.500 0.060 0.000 1.181 60 K HN 0.007 nan 8.250 nan 0.000 0.435 61 Y N 0.459 120.793 120.300 0.056 0.000 2.176 61 Y HA 0.089 4.644 4.550 0.007 0.000 0.291 61 Y C 1.114 177.068 175.900 0.090 0.000 1.122 61 Y CA 1.100 59.230 58.100 0.050 0.000 1.128 61 Y CB 0.506 38.993 38.460 0.045 0.000 1.005 61 Y HN 0.772 nan 8.280 nan 0.000 0.509 62 G N -0.706 108.269 108.800 0.291 0.000 2.177 62 G HA2 0.483 4.447 3.960 0.007 0.000 0.202 62 G HA3 0.483 4.447 3.960 0.007 0.000 0.202 62 G C -1.704 173.428 174.900 0.386 0.000 1.581 62 G CA -0.476 44.809 45.100 0.307 0.000 0.983 62 G HN 0.444 nan 8.290 nan 0.000 0.689 63 A N 2.295 125.328 122.820 0.354 0.000 2.594 63 A HA 0.941 5.266 4.320 0.007 0.000 0.291 63 A C -0.302 177.184 177.584 -0.162 0.000 1.105 63 A CA -0.822 51.319 52.037 0.173 0.000 0.694 63 A CB 1.777 20.812 19.000 0.059 0.000 1.291 63 A HN 1.084 nan 8.150 nan 0.000 0.410 64 R N 1.252 121.307 120.500 -0.743 0.000 2.229 64 R HA 0.248 4.592 4.340 0.007 0.000 0.328 64 R C -1.025 175.006 176.300 -0.449 0.000 1.009 64 R CA -0.481 55.007 56.100 -1.022 0.000 0.864 64 R CB 0.679 30.024 30.300 -1.592 0.000 1.085 64 R HN 0.814 nan 8.270 nan 0.000 0.453 65 D N 3.340 123.567 120.400 -0.288 0.000 2.401 65 D HA 0.047 4.691 4.640 0.007 0.000 0.254 65 D C -0.517 175.693 176.300 -0.151 0.000 1.192 65 D CA 0.205 54.110 54.000 -0.157 0.000 0.885 65 D CB 1.003 41.747 40.800 -0.093 0.000 1.147 65 D HN 0.629 nan 8.370 nan 0.000 0.478 66 A N 3.234 125.987 122.820 -0.111 0.000 2.483 66 A HA 0.434 4.758 4.320 0.007 0.000 0.238 66 A C 1.233 178.781 177.584 -0.060 0.000 1.070 66 A CA 1.009 52.996 52.037 -0.083 0.000 0.770 66 A CB -0.042 nan 19.000 nan 0.000 1.008 66 A HN 0.947 nan 8.150 nan 0.000 0.497 67 D N -0.504 119.866 120.400 -0.048 0.000 4.059 67 D HA -0.333 4.311 4.640 0.007 0.000 0.203 67 D C 1.840 178.120 176.300 -0.034 0.000 1.123 67 D CA 2.830 56.811 54.000 -0.033 0.000 2.357 67 D CB -2.309 nan 40.800 nan 0.000 1.180 67 D HN 2.142 nan 8.370 nan 0.000 0.422 68 T N -2.568 111.961 114.554 -0.041 0.000 2.915 68 T HA 0.106 4.460 4.350 0.007 0.000 0.269 68 T C 1.584 176.260 174.700 -0.040 0.000 1.071 68 T CA 2.454 64.533 62.100 -0.036 0.000 1.132 68 T CB -0.093 68.752 68.868 -0.038 0.000 0.878 68 T HN 1.376 nan 8.240 nan 0.000 0.479 69 K N 0.137 120.493 120.400 -0.073 0.000 3.130 69 K HA -0.097 4.228 4.320 0.007 0.000 0.282 69 K C -0.446 176.105 176.600 -0.081 0.000 1.145 69 K CA 0.567 56.792 56.287 -0.103 0.000 0.831 69 K CB -2.364 30.108 32.500 -0.045 0.000 1.226 69 K HN 0.723 nan 8.250 nan 0.000 0.478 70 I N 0.193 120.731 120.570 -0.053 0.000 2.385 70 I HA 0.234 4.408 4.170 0.007 0.000 0.294 70 I C 0.452 176.615 176.117 0.078 0.000 0.988 70 I CA -0.863 60.487 61.300 0.083 0.000 1.265 70 I CB 0.834 38.849 38.000 0.024 0.000 1.388 70 I HN 0.019 nan 8.210 nan 0.000 0.480 71 W N 5.750 127.219 121.300 0.281 0.000 2.272 71 W HA 0.197 4.859 4.660 0.004 0.000 0.318 71 W C 0.436 177.081 176.519 0.210 0.000 1.255 71 W CA -0.038 57.421 57.345 0.190 0.000 1.200 71 W CB 0.536 30.052 29.460 0.092 0.000 1.170 71 W HN 0.525 nan 8.180 nan 0.000 0.549 72 N N 1.399 120.311 118.700 0.354 0.000 2.813 72 N HA 0.794 5.538 4.740 0.007 0.000 0.320 72 N C 0.562 176.200 175.510 0.213 0.000 1.315 72 N CA -0.047 53.141 53.050 0.230 0.000 0.871 72 N CB -0.110 38.456 38.487 0.132 0.000 1.241 72 N HN 0.679 nan 8.380 nan 0.000 0.602 73 G N -0.699 108.177 108.800 0.128 0.000 2.641 73 G HA2 -0.320 3.645 3.960 0.007 0.000 0.254 73 G HA3 -0.320 3.645 3.960 0.007 0.000 0.254 73 G C 0.605 175.537 174.900 0.053 0.000 1.315 73 G CA 0.547 45.693 45.100 0.076 0.000 0.907 73 G HN 0.673 nan 8.290 nan 0.000 0.572 74 M N -0.595 119.008 119.600 0.005 0.000 2.213 74 M HA -0.086 4.398 4.480 0.007 0.000 0.263 74 M C 2.782 179.065 176.300 -0.029 0.000 1.062 74 M CA 1.860 57.144 55.300 -0.026 0.000 1.105 74 M CB -0.483 32.084 32.600 -0.055 0.000 1.385 74 M HN 0.376 nan 8.290 nan 0.000 0.417 75 V N 0.285 120.200 119.914 0.000 0.000 2.287 75 V HA -0.218 3.906 4.120 0.007 0.000 0.248 75 V C 2.575 178.600 176.094 -0.115 0.000 1.053 75 V CA 2.237 64.473 62.300 -0.107 0.000 1.027 75 V CB -1.664 30.105 31.823 -0.090 0.000 0.646 75 V HN 0.629 nan 8.190 nan 0.000 0.447 76 G N -0.388 108.460 108.800 0.079 0.000 2.440 76 G HA2 -0.224 3.741 3.960 0.007 0.000 0.218 76 G HA3 -0.224 3.741 3.960 0.007 0.000 0.218 76 G C 1.425 176.392 174.900 0.111 0.000 1.154 76 G CA 0.774 45.983 45.100 0.183 0.000 0.767 76 G HN 0.528 nan 8.290 nan 0.000 0.552 77 E N 0.479 120.717 120.200 0.064 0.000 2.070 77 E HA -0.143 4.211 4.350 0.007 0.000 0.197 77 E C 2.642 179.220 176.600 -0.037 0.000 1.004 77 E CA 0.893 57.311 56.400 0.031 0.000 0.805 77 E CB -0.346 29.349 29.700 -0.009 0.000 0.744 77 E HN 0.460 nan 8.360 nan 0.000 0.451 78 L N 0.447 121.601 121.223 -0.115 0.000 2.044 78 L HA -0.132 4.213 4.340 0.007 0.000 0.205 78 L C 2.663 179.392 176.870 -0.234 0.000 1.075 78 L CA 0.630 55.364 54.840 -0.177 0.000 0.747 78 L CB -0.520 41.398 42.059 -0.235 0.000 0.903 78 L HN -0.030 nan 8.230 nan 0.000 0.435 79 V N -1.001 118.701 119.914 -0.354 0.000 2.392 79 V HA -0.295 3.830 4.120 0.007 0.000 0.249 79 V C 1.764 177.524 176.094 -0.556 0.000 1.059 79 V CA 1.757 63.731 62.300 -0.543 0.000 1.051 79 V CB -0.645 30.694 31.823 -0.807 0.000 0.658 79 V HN 0.371 nan 8.190 nan 0.000 0.455 80 Y N 0.167 120.446 120.300 -0.034 0.000 2.461 80 Y HA 0.469 5.023 4.550 0.007 0.000 0.277 80 Y C 1.799 177.683 175.900 -0.026 0.000 1.182 80 Y CA 0.085 58.177 58.100 -0.014 0.000 1.276 80 Y CB -0.175 38.291 38.460 0.010 0.000 1.087 80 Y HN 0.301 nan 8.280 nan 0.000 0.519 81 G N 0.035 108.843 108.800 0.015 0.000 2.136 81 G HA2 -0.291 3.673 3.960 0.007 0.000 0.242 81 G HA3 -0.291 3.673 3.960 0.007 0.000 0.242 81 G C 1.302 176.207 174.900 0.008 0.000 0.989 81 G CA 0.393 45.492 45.100 -0.002 0.000 0.682 81 G HN 0.233 nan 8.290 nan 0.000 0.522 82 K N -0.270 120.144 120.400 0.024 0.000 2.305 82 K HA 0.510 4.835 4.320 0.007 0.000 0.199 82 K C 1.195 177.788 176.600 -0.012 0.000 1.047 82 K CA 1.270 57.567 56.287 0.017 0.000 0.976 82 K CB 0.285 32.809 32.500 0.040 0.000 0.765 82 K HN 1.177 nan 8.250 nan 0.000 0.474 83 A N 0.603 123.402 122.820 -0.036 0.000 2.556 83 A HA 0.443 4.767 4.320 0.007 0.000 0.294 83 A C -0.498 177.035 177.584 -0.086 0.000 1.091 83 A CA -0.658 51.346 52.037 -0.056 0.000 0.704 83 A CB 1.202 20.168 19.000 -0.058 0.000 1.300 83 A HN -0.064 nan 8.150 nan 0.000 0.406 84 D N -0.069 120.270 120.400 -0.101 0.000 2.355 84 D HA 0.221 4.865 4.640 0.007 0.000 0.206 84 D C 0.067 176.272 176.300 -0.159 0.000 1.010 84 D CA 1.108 55.026 54.000 -0.136 0.000 0.875 84 D CB 0.829 41.531 40.800 -0.163 0.000 0.966 84 D HN 0.465 nan 8.370 nan 0.000 0.512 85 I N -0.283 120.202 120.570 -0.141 0.000 2.882 85 I HA 0.423 4.597 4.170 0.007 0.000 0.298 85 I C -2.060 173.996 176.117 -0.102 0.000 1.462 85 I CA -0.806 60.413 61.300 -0.135 0.000 1.000 85 I CB 2.153 40.062 38.000 -0.150 0.000 1.340 85 I HN -0.201 nan 8.210 nan 0.000 0.462 86 A N 7.724 130.488 122.820 -0.092 0.000 2.319 86 A HA 0.796 5.120 4.320 0.007 0.000 0.310 86 A C -1.144 176.426 177.584 -0.025 0.000 1.152 86 A CA -0.402 51.596 52.037 -0.064 0.000 0.783 86 A CB 0.752 19.711 19.000 -0.069 0.000 1.184 86 A HN 0.546 nan 8.150 nan 0.000 0.474 87 I N 2.559 123.105 120.570 -0.040 0.000 2.437 87 I HA 0.618 4.792 4.170 0.007 0.000 0.279 87 I C 0.222 176.318 176.117 -0.035 0.000 1.028 87 I CA 0.059 61.331 61.300 -0.047 0.000 1.142 87 I CB 1.253 39.190 38.000 -0.105 0.000 1.266 87 I HN 0.824 nan 8.210 nan 0.000 0.461 88 A N 7.659 130.496 122.820 0.028 0.000 2.540 88 A HA 0.668 4.992 4.320 0.007 0.000 0.291 88 A C -2.814 174.706 177.584 -0.107 0.000 1.083 88 A CA -0.871 51.145 52.037 -0.036 0.000 0.650 88 A CB 1.208 20.158 19.000 -0.084 0.000 1.292 88 A HN 0.350 nan 8.150 nan 0.000 0.435 89 P HA 0.283 nan 4.420 nan 0.000 0.235 89 P C -0.852 175.894 177.300 -0.925 0.000 1.765 89 P CA 0.241 62.520 63.100 -1.369 0.000 1.034 89 P CB -0.414 30.264 31.700 -1.704 0.000 1.984 90 L N 2.157 123.162 121.223 -0.365 0.000 2.265 90 L HA 0.350 4.695 4.340 0.007 0.000 0.289 90 L C 0.068 176.971 176.870 0.056 0.000 1.033 90 L CA 0.003 54.850 54.840 0.012 0.000 0.814 90 L CB 1.008 43.201 42.059 0.223 0.000 1.203 90 L HN -0.055 nan 8.230 nan 0.000 0.423 91 T N 6.290 120.871 114.554 0.045 0.000 2.870 91 T HA 0.326 4.681 4.350 0.007 0.000 0.300 91 T C 0.535 175.038 174.700 -0.327 0.000 0.989 91 T CA 0.064 62.148 62.100 -0.027 0.000 1.139 91 T CB 0.060 68.902 68.868 -0.043 0.000 0.920 91 T HN 0.411 nan 8.240 nan 0.000 0.537 92 I N 4.460 124.681 120.570 -0.581 0.000 2.436 92 I HA 0.208 4.382 4.170 0.007 0.000 0.289 92 I C 1.124 176.968 176.117 -0.455 0.000 1.083 92 I CA -0.075 60.616 61.300 -1.014 0.000 1.372 92 I CB 0.078 37.600 38.000 -0.797 0.000 1.408 92 I HN 0.716 nan 8.210 nan 0.000 0.516 93 T N 1.844 116.225 114.554 -0.289 0.000 2.901 93 T HA 0.267 4.621 4.350 0.007 0.000 0.293 93 T C 0.602 175.347 174.700 0.075 0.000 1.084 93 T CA -0.656 61.422 62.100 -0.037 0.000 1.008 93 T CB 1.457 70.354 68.868 0.049 0.000 1.170 93 T HN 0.487 nan 8.240 nan 0.000 0.509 94 Y N 2.140 122.445 120.300 0.008 0.000 2.070 94 Y HA -0.149 4.402 4.550 0.002 0.000 0.280 94 Y C 2.530 178.479 175.900 0.081 0.000 1.148 94 Y CA 2.835 60.956 58.100 0.035 0.000 1.125 94 Y CB -0.701 37.771 38.460 0.020 0.000 0.975 94 Y HN 0.519 nan 8.280 nan 0.000 0.492 95 V N -0.661 119.461 119.914 0.346 0.000 2.469 95 V HA -0.279 3.846 4.120 0.007 0.000 0.251 95 V C 2.168 178.386 176.094 0.206 0.000 1.064 95 V CA 2.215 64.708 62.300 0.323 0.000 1.066 95 V CB -0.884 31.192 31.823 0.421 0.000 0.667 95 V HN 0.367 nan 8.190 nan 0.000 0.461 96 R N 0.234 120.824 120.500 0.149 0.000 2.075 96 R HA -0.058 4.287 4.340 0.007 0.000 0.226 96 R C 2.409 178.692 176.300 -0.029 0.000 1.114 96 R CA 1.414 57.511 56.100 -0.004 0.000 0.972 96 R CB -0.349 30.095 30.300 0.241 0.000 0.869 96 R HN 0.577 nan 8.270 nan 0.000 0.437 97 E N 1.299 121.547 120.200 0.080 0.000 2.265 97 E HA -0.178 4.177 4.350 0.007 0.000 0.196 97 E C 1.179 177.691 176.600 -0.146 0.000 0.996 97 E CA 1.214 57.628 56.400 0.023 0.000 0.832 97 E CB 0.110 29.812 29.700 0.003 0.000 0.756 97 E HN 0.330 nan 8.360 nan 0.000 0.491 98 E N -0.864 119.215 120.200 -0.202 0.000 2.274 98 E HA -0.092 4.263 4.350 0.007 0.000 0.194 98 E C 1.684 178.184 176.600 -0.167 0.000 0.996 98 E CA 1.198 57.483 56.400 -0.191 0.000 0.840 98 E CB 0.360 29.974 29.700 -0.143 0.000 0.772 98 E HN 0.374 nan 8.360 nan 0.000 0.491 99 V N -1.696 118.063 119.914 -0.257 0.000 3.612 99 V HA 0.286 4.411 4.120 0.007 0.000 0.268 99 V C 0.676 176.538 176.094 -0.386 0.000 1.365 99 V CA -0.341 61.753 62.300 -0.342 0.000 1.044 99 V CB -0.230 31.257 31.823 -0.560 0.000 0.820 99 V HN 0.125 nan 8.190 nan 0.000 0.444 100 I N -2.864 117.472 120.570 -0.390 0.000 3.191 100 I HA 0.756 4.930 4.170 0.007 0.000 0.313 100 I C -1.633 174.253 176.117 -0.385 0.000 1.193 100 I CA -0.820 60.228 61.300 -0.421 0.000 0.968 100 I CB 2.248 39.910 38.000 -0.564 0.000 1.262 100 I HN -0.187 nan 8.210 nan 0.000 0.456 101 D N 1.590 121.757 120.400 -0.389 0.000 2.217 101 D HA 0.607 5.252 4.640 0.007 0.000 0.248 101 D C -1.358 174.703 176.300 -0.399 0.000 1.008 101 D CA 0.213 54.052 54.000 -0.269 0.000 0.914 101 D CB 2.070 42.776 40.800 -0.157 0.000 1.182 101 D HN 0.309 nan 8.370 nan 0.000 0.451 102 F N 0.220 120.139 119.950 -0.051 0.000 2.551 102 F HA 0.257 4.788 4.527 0.006 0.000 0.316 102 F C 0.912 176.712 175.800 0.001 0.000 1.089 102 F CA -0.824 57.165 58.000 -0.019 0.000 0.915 102 F CB 1.638 40.625 39.000 -0.021 0.000 1.186 102 F HN 0.145 nan 8.300 nan 0.000 0.456 103 S N 1.978 117.831 115.700 0.256 0.000 2.634 103 S HA 0.445 4.919 4.470 0.007 0.000 0.261 103 S C -0.087 174.604 174.600 0.153 0.000 1.271 103 S CA -1.016 57.284 58.200 0.166 0.000 0.985 103 S CB 0.656 63.958 63.200 0.170 0.000 0.968 103 S HN 0.381 nan 8.310 nan 0.000 0.568 104 K N 1.793 122.253 120.400 0.099 0.000 2.336 104 K HA 0.277 4.602 4.320 0.007 0.000 0.262 104 K C -2.300 174.343 176.600 0.072 0.000 0.992 104 K CA -1.826 54.495 56.287 0.057 0.000 0.927 104 K CB -0.499 32.023 32.500 0.038 0.000 0.956 104 K HN 0.542 nan 8.250 nan 0.000 0.495 105 P HA -0.019 nan 4.420 nan 0.000 0.268 105 P C 0.088 177.404 177.300 0.027 0.000 1.205 105 P CA 0.134 63.193 63.100 -0.069 0.000 0.771 105 P CB 0.154 31.744 31.700 -0.183 0.000 0.858 106 F N 0.463 120.457 119.950 0.073 0.000 2.721 106 F HA 0.537 5.069 4.527 0.008 0.000 0.301 106 F C 0.510 176.378 175.800 0.114 0.000 1.096 106 F CA -0.485 57.583 58.000 0.112 0.000 1.308 106 F CB 0.245 39.352 39.000 0.179 0.000 1.086 106 F HN 0.106 nan 8.300 nan 0.000 0.587 107 M N 0.593 119.996 119.600 -0.329 0.000 2.413 107 M HA 0.496 4.981 4.480 0.007 0.000 0.287 107 M C -1.620 174.407 176.300 -0.456 0.000 1.186 107 M CA -0.306 54.812 55.300 -0.303 0.000 0.927 107 M CB 2.163 34.597 32.600 -0.276 0.000 1.715 107 M HN -0.105 nan 8.290 nan 0.000 0.478 108 S N 5.238 120.724 115.700 -0.356 0.000 2.472 108 S HA 0.900 5.374 4.470 0.007 0.000 0.303 108 S C -0.976 173.390 174.600 -0.391 0.000 1.099 108 S CA -0.789 57.197 58.200 -0.357 0.000 1.077 108 S CB 1.406 64.468 63.200 -0.230 0.000 1.031 108 S HN 0.587 nan 8.310 nan 0.000 0.487 109 L N -0.252 120.718 121.223 -0.421 0.000 2.947 109 L HA 1.029 5.374 4.340 0.007 0.000 0.272 109 L C -0.402 176.277 176.870 -0.318 0.000 1.071 109 L CA -0.885 53.735 54.840 -0.366 0.000 0.987 109 L CB 0.831 42.617 42.059 -0.455 0.000 1.577 109 L HN 0.794 nan 8.230 nan 0.000 0.373 110 G N -0.294 108.342 108.800 -0.274 0.000 2.646 110 G HA2 0.567 4.532 3.960 0.007 0.000 0.291 110 G HA3 0.567 4.532 3.960 0.007 0.000 0.291 110 G C -1.380 173.363 174.900 -0.262 0.000 1.445 110 G CA -0.801 44.131 45.100 -0.280 0.000 0.814 110 G HN 0.600 nan 8.290 nan 0.000 0.495 111 I N 1.595 121.957 120.570 -0.347 0.000 2.648 111 I HA 0.322 4.496 4.170 0.007 0.000 0.284 111 I C 0.955 176.951 176.117 -0.201 0.000 1.153 111 I CA 0.444 61.560 61.300 -0.305 0.000 1.426 111 I CB 1.070 38.777 38.000 -0.488 0.000 1.381 111 I HN 0.624 nan 8.210 nan 0.000 0.571 112 S N 6.217 121.841 115.700 -0.125 0.000 2.697 112 S HA 0.710 5.185 4.470 0.007 0.000 0.289 112 S C -0.771 173.802 174.600 -0.045 0.000 1.149 112 S CA -0.981 57.177 58.200 -0.070 0.000 0.850 112 S CB 1.769 64.937 63.200 -0.054 0.000 1.151 112 S HN 0.397 nan 8.310 nan 0.000 0.491 113 I N 1.498 122.056 120.570 -0.020 0.000 2.354 113 I HA 0.420 4.595 4.170 0.007 0.000 0.292 113 I C -0.333 175.786 176.117 0.002 0.000 0.989 113 I CA -0.508 60.784 61.300 -0.014 0.000 1.188 113 I CB 1.721 39.712 38.000 -0.015 0.000 1.342 113 I HN 0.644 nan 8.210 nan 0.000 0.457 114 M N 8.549 128.162 119.600 0.023 0.000 2.227 114 M HA 0.641 5.125 4.480 0.007 0.000 0.335 114 M C -1.191 175.151 176.300 0.069 0.000 1.053 114 M CA -0.517 54.825 55.300 0.070 0.000 0.973 114 M CB 1.429 34.115 32.600 0.143 0.000 1.623 114 M HN 0.631 nan 8.290 nan 0.000 0.434 115 I N 0.997 121.601 120.570 0.056 0.000 3.002 115 I HA 0.665 4.839 4.170 0.007 0.000 0.310 115 I C -1.112 175.041 176.117 0.060 0.000 1.087 115 I CA -1.206 60.122 61.300 0.046 0.000 1.017 115 I CB 1.840 39.852 38.000 0.020 0.000 1.226 115 I HN 0.595 nan 8.210 nan 0.000 0.443 116 K N 2.981 123.418 120.400 0.061 0.000 2.298 116 K HA 0.270 4.594 4.320 0.007 0.000 0.280 116 K C -0.517 176.108 176.600 0.041 0.000 1.032 116 K CA -0.064 56.259 56.287 0.059 0.000 0.958 116 K CB 0.720 33.258 32.500 0.063 0.000 0.978 116 K HN 0.566 nan 8.250 nan 0.000 0.472 117 K N 2.446 122.868 120.400 0.036 0.000 2.511 117 K HA 0.051 4.376 4.320 0.007 0.000 0.280 117 K C 0.747 177.361 176.600 0.023 0.000 1.008 117 K CA 1.227 57.531 56.287 0.027 0.000 1.050 117 K CB 0.124 32.639 32.500 0.024 0.000 0.889 117 K HN 0.934 nan 8.250 nan 0.000 0.484 118 G N 2.185 110.996 108.800 0.018 0.000 2.213 118 G HA2 -0.242 3.723 3.960 0.007 0.000 0.226 118 G HA3 -0.242 3.723 3.960 0.007 0.000 0.226 118 G C 0.238 175.146 174.900 0.013 0.000 0.992 118 G CA -0.068 45.041 45.100 0.015 0.000 0.632 118 G HN 0.578 nan 8.290 nan 0.000 0.511 119 T N 4.094 118.658 114.554 0.016 0.000 2.867 119 T HA 0.432 4.786 4.350 0.007 0.000 0.297 119 T C -1.423 173.278 174.700 0.003 0.000 0.989 119 T CA 0.374 62.482 62.100 0.012 0.000 1.159 119 T CB 1.523 70.400 68.868 0.015 0.000 0.928 119 T HN 0.236 nan 8.240 nan 0.000 0.538 120 P HA 0.272 nan 4.420 nan 0.000 0.225 120 P C -0.896 176.394 177.300 -0.018 0.000 1.768 120 P CA -0.056 63.040 63.100 -0.007 0.000 0.943 120 P CB -0.236 31.460 31.700 -0.006 0.000 1.936 121 I N 0.824 121.381 120.570 -0.021 0.000 2.569 121 I HA 0.289 4.464 4.170 0.007 0.000 0.290 121 I C 0.955 177.056 176.117 -0.028 0.000 1.088 121 I CA -0.683 60.595 61.300 -0.037 0.000 1.047 121 I CB 1.824 39.790 38.000 -0.057 0.000 1.237 121 I HN 0.075 nan 8.210 nan 0.000 0.421 122 E N 3.367 123.550 120.200 -0.028 0.000 2.641 122 E HA 0.411 4.765 4.350 0.007 0.000 0.224 122 E C 0.320 176.912 176.600 -0.014 0.000 0.951 122 E CA 0.557 56.947 56.400 -0.017 0.000 1.102 122 E CB 0.776 30.469 29.700 -0.011 0.000 1.091 122 E HN 0.715 nan 8.360 nan 0.000 0.507 123 S N -2.996 112.690 115.700 -0.023 0.000 2.643 123 S HA 0.707 5.181 4.470 0.007 0.000 0.270 123 S C 1.322 175.913 174.600 -0.016 0.000 1.166 123 S CA 0.065 58.262 58.200 -0.005 0.000 0.815 123 S CB 1.077 64.277 63.200 0.001 0.000 1.139 123 S HN 0.867 nan 8.310 nan 0.000 0.472 124 A N 0.564 123.413 122.820 0.047 0.000 1.930 124 A HA 0.007 4.331 4.320 0.007 0.000 0.217 124 A C 1.909 179.498 177.584 0.008 0.000 1.175 124 A CA 1.770 53.856 52.037 0.083 0.000 0.627 124 A CB -1.147 18.065 19.000 0.353 0.000 0.815 124 A HN 0.932 nan 8.150 nan 0.000 0.443 125 E N -0.203 119.996 120.200 -0.002 0.000 2.085 125 E HA -0.245 4.109 4.350 0.007 0.000 0.194 125 E C 1.312 177.881 176.600 -0.052 0.000 0.994 125 E CA 1.384 57.764 56.400 -0.034 0.000 0.801 125 E CB -0.105 29.572 29.700 -0.038 0.000 0.743 125 E HN 0.544 nan 8.360 nan 0.000 0.453 126 D N 0.425 120.789 120.400 -0.060 0.000 2.104 126 D HA -0.177 4.467 4.640 0.007 0.000 0.194 126 D C 2.089 178.317 176.300 -0.120 0.000 0.994 126 D CA 0.860 54.816 54.000 -0.074 0.000 0.830 126 D CB -0.334 40.427 40.800 -0.066 0.000 0.959 126 D HN 0.223 nan 8.370 nan 0.000 0.452 127 L N 0.911 122.009 121.223 -0.209 0.000 2.042 127 L HA -0.202 4.143 4.340 0.007 0.000 0.210 127 L C 2.567 179.265 176.870 -0.287 0.000 1.076 127 L CA 1.552 56.144 54.840 -0.414 0.000 0.749 127 L CB -0.609 40.932 42.059 -0.862 0.000 0.893 127 L HN 0.110 nan 8.230 nan 0.000 0.432 128 S N -0.128 115.482 115.700 -0.150 0.000 2.402 128 S HA -0.161 4.314 4.470 0.007 0.000 0.229 128 S C 2.139 176.733 174.600 -0.009 0.000 1.021 128 S CA 1.151 59.352 58.200 0.001 0.000 0.974 128 S CB -0.437 62.792 63.200 0.049 0.000 0.800 128 S HN 0.379 nan 8.310 nan 0.000 0.484 129 K N 0.423 120.802 120.400 -0.035 0.000 2.525 129 K HA 0.221 4.545 4.320 0.007 0.000 0.192 129 K C 0.771 177.351 176.600 -0.033 0.000 1.029 129 K CA 0.871 57.141 56.287 -0.028 0.000 1.029 129 K CB -0.740 31.742 32.500 -0.030 0.000 0.814 129 K HN 0.922 nan 8.250 nan 0.000 0.503 130 Q N -4.804 114.968 119.800 -0.047 0.000 2.615 130 Q HA 0.726 5.071 4.340 0.007 0.000 0.298 130 Q C 0.563 176.517 176.000 -0.077 0.000 1.023 130 Q CA -0.064 55.709 55.803 -0.049 0.000 0.768 130 Q CB 1.074 29.786 28.738 -0.044 0.000 1.500 130 Q HN 0.066 nan 8.270 nan 0.000 0.441 131 T N -1.912 112.597 114.554 -0.075 0.000 3.009 131 T HA 0.407 4.761 4.350 0.007 0.000 0.267 131 T C 1.368 176.029 174.700 -0.065 0.000 0.942 131 T CA 0.713 62.741 62.100 -0.119 0.000 0.883 131 T CB -0.280 68.538 68.868 -0.083 0.000 1.192 131 T HN 0.649 nan 8.240 nan 0.000 0.524 132 E N 1.096 121.278 120.200 -0.029 0.000 2.077 132 E HA 0.207 4.561 4.350 0.007 0.000 0.193 132 E C 0.918 177.530 176.600 0.020 0.000 0.989 132 E CA 0.800 57.199 56.400 -0.002 0.000 0.800 132 E CB -0.538 29.162 29.700 0.000 0.000 0.746 132 E HN 0.781 nan 8.360 nan 0.000 0.452 133 I N 0.948 121.533 120.570 0.024 0.000 2.315 133 I HA 0.518 4.692 4.170 0.007 0.000 0.291 133 I C 0.501 176.695 176.117 0.128 0.000 1.006 133 I CA -0.869 60.472 61.300 0.068 0.000 1.265 133 I CB 1.530 39.557 38.000 0.044 0.000 1.387 133 I HN 0.359 nan 8.210 nan 0.000 0.475 134 A N 7.090 130.014 122.820 0.173 0.000 2.287 134 A HA 0.706 5.030 4.320 0.007 0.000 0.273 134 A C -0.915 176.814 177.584 0.241 0.000 1.091 134 A CA -0.022 52.152 52.037 0.228 0.000 0.817 134 A CB 0.482 19.668 19.000 0.310 0.000 1.069 134 A HN 0.720 nan 8.150 nan 0.000 0.492 135 Y N -2.425 117.940 120.300 0.108 0.000 2.521 135 Y HA 0.687 5.241 4.550 0.007 0.000 0.328 135 Y C -0.121 175.770 175.900 -0.015 0.000 1.151 135 Y CA -0.541 57.436 58.100 -0.205 0.000 1.054 135 Y CB 0.552 38.913 38.460 -0.166 0.000 1.338 135 Y HN 1.117 nan 8.280 nan 0.000 0.453 136 G N 0.259 109.094 108.800 0.058 0.000 2.827 136 G HA2 0.707 4.671 3.960 0.007 0.000 0.296 136 G HA3 0.707 4.671 3.960 0.007 0.000 0.296 136 G C -1.216 173.907 174.900 0.373 0.000 1.362 136 G CA -0.448 44.717 45.100 0.108 0.000 0.809 136 G HN 1.228 nan 8.290 nan 0.000 0.522 137 T N -3.393 111.469 114.554 0.515 0.000 2.804 137 T HA 0.696 5.051 4.350 0.007 0.000 0.290 137 T C -0.143 174.962 174.700 0.677 0.000 1.099 137 T CA -0.403 62.057 62.100 0.600 0.000 1.011 137 T CB 1.363 70.539 68.868 0.513 0.000 1.291 137 T HN 0.554 nan 8.240 nan 0.000 0.523 138 T N 2.034 116.911 114.554 0.539 0.000 2.899 138 T HA 0.392 4.746 4.350 0.007 0.000 0.295 138 T C -0.269 174.615 174.700 0.307 0.000 1.033 138 T CA -0.381 61.975 62.100 0.427 0.000 1.084 138 T CB 0.433 69.513 68.868 0.352 0.000 0.979 138 T HN 0.581 nan 8.240 nan 0.000 0.532 139 D N 0.811 121.353 120.400 0.237 0.000 2.354 139 D HA 0.271 4.915 4.640 0.007 0.000 0.247 139 D C 0.426 176.804 176.300 0.131 0.000 1.138 139 D CA -0.082 53.988 54.000 0.117 0.000 0.958 139 D CB 0.756 41.610 40.800 0.091 0.000 1.144 139 D HN 0.594 nan 8.370 nan 0.000 0.458 140 S N -0.804 114.942 115.700 0.077 0.000 3.614 140 S HA -0.072 4.403 4.470 0.007 0.000 0.360 140 S C 0.356 175.057 174.600 0.168 0.000 1.023 140 S CA 0.658 58.923 58.200 0.109 0.000 1.114 140 S CB -1.410 61.864 63.200 0.123 0.000 0.907 140 S HN 0.768 nan 8.310 nan 0.000 0.470 141 G N 0.468 109.347 108.800 0.133 0.000 2.788 141 G HA2 0.647 4.612 3.960 0.007 0.000 0.293 141 G HA3 0.647 4.612 3.960 0.007 0.000 0.293 141 G C 0.546 175.493 174.900 0.078 0.000 1.392 141 G CA 0.072 45.244 45.100 0.121 0.000 0.810 141 G HN 0.681 nan 8.290 nan 0.000 0.508 142 S N -1.159 114.564 115.700 0.038 0.000 2.399 142 S HA -0.112 4.362 4.470 0.007 0.000 0.231 142 S C 2.019 176.640 174.600 0.035 0.000 1.022 142 S CA 2.305 60.522 58.200 0.028 0.000 0.983 142 S CB -0.520 62.668 63.200 -0.021 0.000 0.803 142 S HN 0.476 nan 8.310 nan 0.000 0.480 143 T N 2.098 116.671 114.554 0.032 0.000 2.737 143 T HA -0.010 4.345 4.350 0.007 0.000 0.265 143 T C 1.774 176.646 174.700 0.286 0.000 1.038 143 T CA 1.533 63.696 62.100 0.104 0.000 1.144 143 T CB -0.281 68.645 68.868 0.096 0.000 0.866 143 T HN 0.546 nan 8.240 nan 0.000 0.434 144 K N 0.778 121.320 120.400 0.236 0.000 2.057 144 K HA -0.161 4.164 4.320 0.007 0.000 0.207 144 K C 2.351 178.976 176.600 0.041 0.000 1.049 144 K CA 1.524 57.957 56.287 0.243 0.000 0.931 144 K CB -0.063 32.500 32.500 0.106 0.000 0.714 144 K HN 0.150 nan 8.250 nan 0.000 0.440 145 E N 0.233 120.427 120.200 -0.010 0.000 2.110 145 E HA -0.205 4.149 4.350 0.007 0.000 0.193 145 E C 1.644 178.155 176.600 -0.148 0.000 0.988 145 E CA 1.220 57.551 56.400 -0.114 0.000 0.804 145 E CB -0.381 29.302 29.700 -0.029 0.000 0.745 145 E HN 0.371 nan 8.360 nan 0.000 0.458 146 F N -0.183 119.647 119.950 -0.200 0.000 2.065 146 F HA -0.205 4.327 4.527 0.008 0.000 0.298 146 F C 1.658 177.220 175.800 -0.396 0.000 1.112 146 F CA 1.722 59.528 58.000 -0.324 0.000 1.212 146 F CB -0.478 38.256 39.000 -0.443 0.000 0.975 146 F HN 0.067 nan 8.300 nan 0.000 0.476 147 F N 0.428 120.270 119.950 -0.180 0.000 2.206 147 F HA -0.041 4.491 4.527 0.008 0.000 0.298 147 F C 2.684 178.108 175.800 -0.627 0.000 1.090 147 F CA 1.639 59.512 58.000 -0.212 0.000 1.323 147 F CB -0.861 38.296 39.000 0.262 0.000 1.028 147 F HN -0.121 nan 8.300 nan 0.000 0.492 148 R N 0.329 120.216 120.500 -1.023 0.000 2.105 148 R HA -0.120 4.224 4.340 0.007 0.000 0.239 148 R C 1.960 177.810 176.300 -0.749 0.000 1.135 148 R CA 1.325 56.418 56.100 -1.677 0.000 0.967 148 R CB 0.036 29.541 30.300 -1.325 0.000 0.861 148 R HN 0.016 nan 8.270 nan 0.000 0.442 149 R N -0.083 120.114 120.500 -0.506 0.000 2.265 149 R HA 0.142 4.486 4.340 0.007 0.000 0.194 149 R C 0.682 176.798 176.300 -0.307 0.000 0.931 149 R CA 0.150 56.051 56.100 -0.332 0.000 1.032 149 R CB -0.199 29.938 30.300 -0.271 0.000 0.980 149 R HN 0.034 nan 8.270 nan 0.000 0.497 150 S N 1.352 116.801 115.700 -0.418 0.000 2.549 150 S HA 0.202 4.676 4.470 0.007 0.000 0.286 150 S C 1.088 175.615 174.600 -0.122 0.000 1.314 150 S CA 0.566 58.555 58.200 -0.352 0.000 1.062 150 S CB 0.844 63.730 63.200 -0.524 0.000 0.865 150 S HN 0.423 nan 8.310 nan 0.000 0.498 151 K N 3.359 123.710 120.400 -0.082 0.000 2.358 151 K HA 0.308 4.632 4.320 0.007 0.000 0.197 151 K C 0.569 177.166 176.600 -0.005 0.000 1.025 151 K CA 0.324 56.595 56.287 -0.027 0.000 1.104 151 K CB -0.286 32.191 32.500 -0.037 0.000 0.855 151 K HN 0.779 nan 8.250 nan 0.000 0.531 152 I N 1.371 121.946 120.570 0.008 0.000 2.533 152 I HA 0.498 4.672 4.170 0.007 0.000 0.284 152 I C 1.769 177.851 176.117 -0.058 0.000 1.109 152 I CA -0.326 60.958 61.300 -0.027 0.000 1.412 152 I CB -0.173 37.822 38.000 -0.009 0.000 1.396 152 I HN 0.631 nan 8.210 nan 0.000 0.543 153 A N 6.735 129.508 122.820 -0.080 0.000 1.883 153 A HA -0.210 4.115 4.320 0.007 0.000 0.222 153 A C 2.153 179.705 177.584 -0.054 0.000 1.339 153 A CA 2.879 54.883 52.037 -0.055 0.000 0.692 153 A CB -1.468 17.491 19.000 -0.068 0.000 0.845 153 A HN 1.151 nan 8.150 nan 0.000 0.467 154 V N -0.997 118.805 119.914 -0.186 0.000 2.252 154 V HA -0.299 3.826 4.120 0.007 0.000 0.249 154 V C 2.418 178.560 176.094 0.080 0.000 1.056 154 V CA 2.475 64.684 62.300 -0.152 0.000 1.022 154 V CB -1.173 30.435 31.823 -0.358 0.000 0.641 154 V HN 0.553 nan 8.190 nan 0.000 0.445 155 F N 0.690 120.783 119.950 0.237 0.000 2.171 155 F HA -0.108 4.422 4.527 0.006 0.000 0.300 155 F C 2.236 178.284 175.800 0.413 0.000 1.090 155 F CA 1.399 59.641 58.000 0.404 0.000 1.293 155 F CB -1.123 37.979 39.000 0.169 0.000 1.013 155 F HN 0.295 nan 8.300 nan 0.000 0.486 156 D N 0.226 120.857 120.400 0.386 0.000 2.144 156 D HA -0.172 4.472 4.640 0.007 0.000 0.200 156 D C 2.217 178.728 176.300 0.352 0.000 0.978 156 D CA 1.197 55.402 54.000 0.343 0.000 0.833 156 D CB -0.079 40.837 40.800 0.194 0.000 0.961 156 D HN 0.163 nan 8.370 nan 0.000 0.470 157 K N -0.583 119.979 120.400 0.269 0.000 2.057 157 K HA -0.121 4.204 4.320 0.007 0.000 0.207 157 K C 2.151 178.935 176.600 0.306 0.000 1.049 157 K CA 1.057 57.479 56.287 0.225 0.000 0.931 157 K CB -0.048 32.543 32.500 0.152 0.000 0.714 157 K HN 0.201 nan 8.250 nan 0.000 0.440 158 M N -0.408 119.437 119.600 0.410 0.000 2.086 158 M HA -0.203 4.282 4.480 0.007 0.000 0.261 158 M C 2.073 178.630 176.300 0.427 0.000 1.067 158 M CA 1.615 57.214 55.300 0.498 0.000 1.116 158 M CB -0.487 32.425 32.600 0.520 0.000 1.348 158 M HN 0.415 nan 8.290 nan 0.000 0.407 159 W N 1.243 122.719 121.300 0.293 0.000 2.335 159 W HA -0.213 4.453 4.660 0.009 0.000 0.311 159 W C 1.735 178.343 176.519 0.147 0.000 1.213 159 W CA 1.858 59.342 57.345 0.230 0.000 1.274 159 W CB -0.409 29.216 29.460 0.276 0.000 1.148 159 W HN 0.166 nan 8.180 nan 0.000 0.498 160 T N 0.431 115.003 114.554 0.030 0.000 2.737 160 T HA -0.328 4.026 4.350 0.007 0.000 0.269 160 T C 1.307 175.905 174.700 -0.170 0.000 1.040 160 T CA 2.142 64.173 62.100 -0.115 0.000 1.142 160 T CB -0.869 68.033 68.868 0.058 0.000 0.861 160 T HN 0.422 nan 8.240 nan 0.000 0.456 161 Y N 1.475 121.685 120.300 -0.150 0.000 2.153 161 Y HA 0.014 4.569 4.550 0.007 0.000 0.289 161 Y C 2.253 177.952 175.900 -0.335 0.000 1.127 161 Y CA 1.117 59.096 58.100 -0.201 0.000 1.131 161 Y CB -0.510 37.856 38.460 -0.157 0.000 0.995 161 Y HN 0.094 nan 8.280 nan 0.000 0.505 162 M N 0.896 119.984 119.600 -0.854 0.000 2.117 162 M HA -0.200 4.284 4.480 0.007 0.000 0.262 162 M C 2.412 178.253 176.300 -0.766 0.000 1.065 162 M CA 2.256 56.962 55.300 -0.990 0.000 1.114 162 M CB -0.561 31.739 32.600 -0.501 0.000 1.361 162 M HN 0.375 nan 8.290 nan 0.000 0.408 163 R N -0.032 119.985 120.500 -0.806 0.000 2.127 163 R HA -0.079 4.266 4.340 0.007 0.000 0.238 163 R C 1.181 177.259 176.300 -0.369 0.000 1.134 163 R CA 1.913 57.595 56.100 -0.697 0.000 0.975 163 R CB -0.397 29.219 30.300 -1.140 0.000 0.865 163 R HN 0.175 nan 8.270 nan 0.000 0.447 164 S N 0.006 115.458 115.700 -0.414 0.000 2.539 164 S HA 0.352 4.827 4.470 0.007 0.000 0.221 164 S C 0.249 174.664 174.600 -0.308 0.000 0.987 164 S CA -0.113 57.917 58.200 -0.283 0.000 0.929 164 S CB 1.055 64.126 63.200 -0.213 0.000 0.832 164 S HN 0.526 nan 8.310 nan 0.000 0.492 165 A N 2.011 124.532 122.820 -0.499 0.000 2.462 165 A HA 0.461 4.785 4.320 0.007 0.000 0.243 165 A C 0.073 177.497 177.584 -0.268 0.000 1.076 165 A CA 0.079 51.838 52.037 -0.463 0.000 0.773 165 A CB 0.252 nan 19.000 nan 0.000 1.010 165 A HN 0.409 nan 8.150 nan 0.000 0.493 166 E N 2.076 122.178 120.200 -0.163 0.000 2.275 166 E HA 0.440 4.795 4.350 0.007 0.000 0.270 166 E C -2.330 174.226 176.600 -0.073 0.000 0.882 166 E CA -1.540 54.797 56.400 -0.106 0.000 0.758 166 E CB 1.440 31.095 29.700 -0.075 0.000 1.195 166 E HN 0.748 nan 8.360 nan 0.000 0.419 167 P HA 0.025 nan 4.420 nan 0.000 0.272 167 P C -0.144 177.084 177.300 -0.120 0.000 1.230 167 P CA -0.457 62.594 63.100 -0.081 0.000 0.788 167 P CB 0.930 32.586 31.700 -0.072 0.000 0.949 168 S N -0.013 115.624 115.700 -0.104 0.000 2.573 168 S HA -0.000 4.474 4.470 0.007 0.000 0.297 168 S C 1.118 175.601 174.600 -0.194 0.000 1.280 168 S CA -0.211 57.913 58.200 -0.126 0.000 1.061 168 S CB -0.180 63.022 63.200 0.003 0.000 0.812 168 S HN 0.360 nan 8.310 nan 0.000 0.500 169 V N 3.345 123.034 119.914 -0.375 0.000 3.647 169 V HA 0.458 4.583 4.120 0.007 0.000 0.279 169 V C -0.021 175.933 176.094 -0.234 0.000 1.314 169 V CA -0.265 61.865 62.300 -0.283 0.000 1.125 169 V CB -1.091 30.553 31.823 -0.300 0.000 0.907 169 V HN 0.609 nan 8.190 nan 0.000 0.434 170 F N 1.915 121.898 119.950 0.054 0.000 2.394 170 F HA 0.699 5.231 4.527 0.008 0.000 0.340 170 F C 0.321 176.161 175.800 0.067 0.000 1.105 170 F CA -0.998 57.066 58.000 0.107 0.000 1.124 170 F CB 1.606 40.664 39.000 0.096 0.000 1.145 170 F HN 0.049 nan 8.300 nan 0.000 0.505 171 V N -0.008 120.082 119.914 0.294 0.000 2.919 171 V HA 0.816 4.940 4.120 0.007 0.000 0.316 171 V C 0.609 176.812 176.094 0.182 0.000 1.077 171 V CA -0.781 61.608 62.300 0.149 0.000 0.977 171 V CB 1.116 32.958 31.823 0.032 0.000 1.039 171 V HN 0.804 nan 8.190 nan 0.000 0.441 172 R N 1.200 121.774 120.500 0.123 0.000 2.119 172 R HA 0.314 4.659 4.340 0.007 0.000 0.222 172 R C 1.160 177.552 176.300 0.153 0.000 1.088 172 R CA 1.613 57.788 56.100 0.125 0.000 0.984 172 R CB -1.086 29.263 30.300 0.082 0.000 0.884 172 R HN 1.277 nan 8.270 nan 0.000 0.447 173 T N -5.451 109.193 114.554 0.151 0.000 2.864 173 T HA 0.327 4.681 4.350 0.007 0.000 0.299 173 T C 1.160 175.995 174.700 0.225 0.000 1.166 173 T CA 0.192 62.406 62.100 0.188 0.000 1.007 173 T CB 1.528 70.475 68.868 0.132 0.000 1.219 173 T HN 0.277 nan 8.240 nan 0.000 0.506 174 T N -0.733 114.001 114.554 0.300 0.000 2.746 174 T HA -0.036 4.318 4.350 0.007 0.000 0.267 174 T C 2.359 177.210 174.700 0.252 0.000 1.039 174 T CA 1.283 63.622 62.100 0.398 0.000 1.142 174 T CB -1.038 68.063 68.868 0.388 0.000 0.866 174 T HN 0.955 nan 8.240 nan 0.000 0.444 175 A N 1.662 124.589 122.820 0.179 0.000 1.940 175 A HA -0.147 4.177 4.320 0.007 0.000 0.219 175 A C 2.323 179.941 177.584 0.057 0.000 1.176 175 A CA 1.987 54.097 52.037 0.122 0.000 0.631 175 A CB -0.917 18.144 19.000 0.102 0.000 0.814 175 A HN 0.736 nan 8.150 nan 0.000 0.446 176 E N -0.762 119.456 120.200 0.031 0.000 2.106 176 E HA -0.080 4.275 4.350 0.007 0.000 0.192 176 E C 2.038 178.554 176.600 -0.140 0.000 0.984 176 E CA 0.892 57.273 56.400 -0.033 0.000 0.806 176 E CB -0.355 29.338 29.700 -0.011 0.000 0.750 176 E HN 0.530 nan 8.360 nan 0.000 0.458 177 G N 0.304 108.938 108.800 -0.277 0.000 2.394 177 G HA2 -0.187 3.778 3.960 0.007 0.000 0.215 177 G HA3 -0.187 3.778 3.960 0.007 0.000 0.215 177 G C 1.627 176.298 174.900 -0.382 0.000 1.165 177 G CA 0.731 45.370 45.100 -0.769 0.000 0.784 177 G HN 0.200 nan 8.290 nan 0.000 0.535 178 V N 1.674 121.539 119.914 -0.081 0.000 2.295 178 V HA -0.139 3.986 4.120 0.007 0.000 0.246 178 V C 3.344 179.474 176.094 0.060 0.000 1.049 178 V CA 2.041 64.404 62.300 0.105 0.000 1.024 178 V CB -0.903 31.020 31.823 0.168 0.000 0.648 178 V HN 0.455 nan 8.190 nan 0.000 0.447 179 A N -0.091 122.741 122.820 0.020 0.000 1.940 179 A HA -0.281 4.043 4.320 0.007 0.000 0.219 179 A C 2.399 179.979 177.584 -0.007 0.000 1.176 179 A CA 2.184 54.228 52.037 0.011 0.000 0.631 179 A CB -0.593 18.406 19.000 -0.002 0.000 0.814 179 A HN 0.499 nan 8.150 nan 0.000 0.446 180 R N -0.527 119.941 120.500 -0.054 0.000 2.096 180 R HA -0.080 4.264 4.340 0.007 0.000 0.235 180 R C 1.911 178.250 176.300 0.065 0.000 1.127 180 R CA 1.624 57.663 56.100 -0.101 0.000 0.968 180 R CB -0.351 29.739 30.300 -0.349 0.000 0.861 180 R HN 0.316 nan 8.270 nan 0.000 0.440 181 V N 0.872 120.899 119.914 0.189 0.000 2.295 181 V HA -0.220 3.905 4.120 0.007 0.000 0.246 181 V C 2.294 178.469 176.094 0.135 0.000 1.049 181 V CA 1.934 64.381 62.300 0.244 0.000 1.024 181 V CB -0.487 31.469 31.823 0.222 0.000 0.648 181 V HN 0.371 nan 8.190 nan 0.000 0.447 182 R N 0.417 120.973 120.500 0.094 0.000 2.193 182 R HA -0.103 4.241 4.340 0.007 0.000 0.229 182 R C 2.110 178.439 176.300 0.047 0.000 1.110 182 R CA 1.599 57.738 56.100 0.065 0.000 0.988 182 R CB -0.274 30.058 30.300 0.053 0.000 0.871 182 R HN 0.572 nan 8.270 nan 0.000 0.458 183 K N -0.113 120.310 120.400 0.038 0.000 2.358 183 K HA 0.180 4.504 4.320 0.007 0.000 0.200 183 K C 1.145 177.759 176.600 0.023 0.000 1.030 183 K CA 0.170 56.469 56.287 0.021 0.000 1.097 183 K CB 0.633 33.133 32.500 0.001 0.000 0.862 183 K HN 0.001 nan 8.250 nan 0.000 0.534 184 S N 0.501 116.231 115.700 0.050 0.000 2.577 184 S HA 0.283 4.757 4.470 0.007 0.000 0.219 184 S C 1.231 175.869 174.600 0.064 0.000 0.962 184 S CA 0.540 58.777 58.200 0.061 0.000 0.921 184 S CB 0.230 63.501 63.200 0.117 0.000 0.789 184 S HN 0.914 nan 8.310 nan 0.000 0.497 185 K N 0.664 121.095 120.400 0.053 0.000 3.016 185 K HA -0.160 4.165 4.320 0.007 0.000 0.262 185 K C 1.174 177.804 176.600 0.051 0.000 1.043 185 K CA 1.312 57.625 56.287 0.045 0.000 0.761 185 K CB -2.917 29.603 32.500 0.033 0.000 1.230 185 K HN 1.520 nan 8.250 nan 0.000 0.485 186 G N -3.885 104.955 108.800 0.068 0.000 2.157 186 G HA2 0.152 4.117 3.960 0.007 0.000 0.248 186 G HA3 0.152 4.117 3.960 0.007 0.000 0.248 186 G C 1.021 175.967 174.900 0.076 0.000 0.979 186 G CA 1.445 46.584 45.100 0.065 0.000 0.650 186 G HN 2.195 nan 8.290 nan 0.000 0.529 187 K N -1.151 119.309 120.400 0.101 0.000 2.417 187 K HA 0.649 4.974 4.320 0.007 0.000 0.196 187 K C 0.114 176.837 176.600 0.205 0.000 1.023 187 K CA 0.764 57.121 56.287 0.116 0.000 1.122 187 K CB 0.198 32.753 32.500 0.091 0.000 0.850 187 K HN 1.243 nan 8.250 nan 0.000 0.521 188 Y N -0.478 119.859 120.300 0.061 0.000 2.401 188 Y HA 0.541 5.095 4.550 0.007 0.000 0.330 188 Y C -0.742 175.227 175.900 0.115 0.000 1.071 188 Y CA -1.785 56.366 58.100 0.086 0.000 1.049 188 Y CB 1.650 40.138 38.460 0.048 0.000 1.239 188 Y HN 0.117 nan 8.280 nan 0.000 0.437 189 A N 4.813 127.365 122.820 -0.447 0.000 2.337 189 A HA 0.700 5.025 4.320 0.007 0.000 0.331 189 A C -2.369 174.945 177.584 -0.450 0.000 1.137 189 A CA -0.552 51.320 52.037 -0.274 0.000 0.807 189 A CB 0.979 19.902 19.000 -0.128 0.000 1.250 189 A HN 0.676 nan 8.150 nan 0.000 0.468 190 Y N 1.323 121.468 120.300 -0.258 0.000 2.376 190 Y HA 0.593 5.148 4.550 0.008 0.000 0.340 190 Y C -1.189 174.716 175.900 0.008 0.000 0.965 190 Y CA -1.516 56.517 58.100 -0.112 0.000 1.078 190 Y CB 1.471 39.975 38.460 0.073 0.000 1.193 190 Y HN 0.531 nan 8.280 nan 0.000 0.452 191 L N 8.299 129.503 121.223 -0.031 0.000 2.259 191 L HA 0.526 4.871 4.340 0.007 0.000 0.288 191 L C -0.644 175.996 176.870 -0.382 0.000 1.051 191 L CA -0.407 54.369 54.840 -0.106 0.000 0.824 191 L CB 0.326 42.455 42.059 0.115 0.000 1.206 191 L HN 0.634 nan 8.230 nan 0.000 0.429 192 L N -0.119 120.857 121.223 -0.411 0.000 2.409 192 L HA 0.649 4.994 4.340 0.007 0.000 0.255 192 L C -0.733 176.031 176.870 -0.178 0.000 1.027 192 L CA -1.068 53.542 54.840 -0.382 0.000 0.834 192 L CB 1.918 43.624 42.059 -0.587 0.000 1.426 192 L HN 0.315 nan 8.230 nan 0.000 0.411 193 E N 0.634 120.767 120.200 -0.113 0.000 2.392 193 E HA 0.057 4.412 4.350 0.007 0.000 0.264 193 E C 0.957 177.550 176.600 -0.013 0.000 1.024 193 E CA 0.449 56.803 56.400 -0.076 0.000 0.903 193 E CB 1.226 30.904 29.700 -0.037 0.000 0.963 193 E HN 0.782 nan 8.360 nan 0.000 0.432 194 S N 1.674 117.346 115.700 -0.047 0.000 2.407 194 S HA -0.289 4.186 4.470 0.007 0.000 0.235 194 S C 1.950 176.603 174.600 0.088 0.000 1.036 194 S CA 1.942 60.139 58.200 -0.005 0.000 1.013 194 S CB -0.964 62.199 63.200 -0.063 0.000 0.820 194 S HN 0.746 nan 8.310 nan 0.000 0.476 195 T N 0.684 115.308 114.554 0.116 0.000 2.684 195 T HA -0.068 4.287 4.350 0.007 0.000 0.267 195 T C 1.893 176.921 174.700 0.546 0.000 1.036 195 T CA 1.565 63.841 62.100 0.293 0.000 1.148 195 T CB -0.527 68.576 68.868 0.392 0.000 0.863 195 T HN 0.247 nan 8.240 nan 0.000 0.436 196 M N 1.693 121.543 119.600 0.418 0.000 2.156 196 M HA 0.066 4.550 4.480 0.007 0.000 0.264 196 M C 2.383 178.882 176.300 0.331 0.000 1.067 196 M CA 1.019 56.552 55.300 0.388 0.000 1.131 196 M CB -1.658 31.116 32.600 0.290 0.000 1.368 196 M HN 0.293 nan 8.290 nan 0.000 0.416 197 N N 1.096 119.929 118.700 0.222 0.000 2.043 197 N HA -0.183 4.561 4.740 0.007 0.000 0.193 197 N C 1.532 177.157 175.510 0.192 0.000 1.037 197 N CA 1.672 54.822 53.050 0.165 0.000 0.851 197 N CB -0.098 38.442 38.487 0.089 0.000 1.027 197 N HN 0.450 nan 8.380 nan 0.000 0.422 198 E N -1.189 119.151 120.200 0.234 0.000 2.110 198 E HA -0.205 4.149 4.350 0.007 0.000 0.193 198 E C 1.715 178.506 176.600 0.318 0.000 0.988 198 E CA 0.860 57.408 56.400 0.248 0.000 0.804 198 E CB -0.238 29.611 29.700 0.248 0.000 0.745 198 E HN 0.459 nan 8.360 nan 0.000 0.458 199 Y N 1.419 121.892 120.300 0.288 0.000 2.145 199 Y HA -0.215 4.339 4.550 0.008 0.000 0.286 199 Y C 1.933 177.858 175.900 0.042 0.000 1.145 199 Y CA 1.279 59.429 58.100 0.083 0.000 1.148 199 Y CB -0.051 38.320 38.460 -0.149 0.000 0.981 199 Y HN -0.038 nan 8.280 nan 0.000 0.507 200 I N 0.815 121.408 120.570 0.038 0.000 2.286 200 I HA -0.264 3.911 4.170 0.007 0.000 0.248 200 I C 2.357 178.442 176.117 -0.053 0.000 1.115 200 I CA 1.783 63.057 61.300 -0.043 0.000 1.392 200 I CB -1.509 36.561 38.000 0.117 0.000 1.065 200 I HN 0.413 nan 8.210 nan 0.000 0.418 201 E N 1.205 121.413 120.200 0.013 0.000 2.267 201 E HA -0.232 4.123 4.350 0.007 0.000 0.197 201 E C 1.886 178.475 176.600 -0.018 0.000 0.998 201 E CA 1.531 57.941 56.400 0.017 0.000 0.830 201 E CB 0.112 29.842 29.700 0.051 0.000 0.751 201 E HN 0.647 nan 8.360 nan 0.000 0.491 202 Q N 0.790 120.549 119.800 -0.069 0.000 2.220 202 Q HA 0.148 4.492 4.340 0.007 0.000 0.205 202 Q C 0.100 176.016 176.000 -0.140 0.000 0.865 202 Q CA -0.137 55.618 55.803 -0.080 0.000 0.960 202 Q CB 0.141 28.847 28.738 -0.053 0.000 1.097 202 Q HN 0.004 nan 8.270 nan 0.000 0.493 203 R N 0.463 120.863 120.500 -0.167 0.000 2.664 203 R HA 0.510 4.855 4.340 0.007 0.000 0.286 203 R C -0.701 175.555 176.300 -0.073 0.000 0.967 203 R CA -0.904 55.100 56.100 -0.160 0.000 0.933 203 R CB 1.232 31.389 30.300 -0.239 0.000 1.146 203 R HN 0.243 nan 8.270 nan 0.000 0.468 204 K N 2.419 122.790 120.400 -0.049 0.000 2.319 204 K HA 0.097 4.422 4.320 0.007 0.000 0.265 204 K C -1.387 175.207 176.600 -0.009 0.000 1.000 204 K CA -0.995 55.280 56.287 -0.020 0.000 0.943 204 K CB 0.441 32.934 32.500 -0.011 0.000 0.950 204 K HN 0.333 nan 8.250 nan 0.000 0.485 205 P HA 0.053 nan 4.420 nan 0.000 0.259 205 P C -0.732 176.571 177.300 0.005 0.000 1.480 205 P CA -0.036 63.067 63.100 0.006 0.000 0.842 205 P CB -0.570 31.138 31.700 0.012 0.000 1.513 206 c N 1.014 119.613 118.600 -0.002 0.000 3.989 206 c HA -0.132 4.443 4.570 0.007 0.000 0.297 206 c C 1.187 175.285 174.090 0.013 0.000 1.435 206 c CA 1.026 57.356 56.329 0.001 0.000 2.040 206 c CB -3.085 39.424 42.510 -0.001 0.000 1.308 206 c HN 0.531 nan 8.230 nan 0.000 0.704 207 D N -0.503 119.909 120.400 0.020 0.000 2.431 207 D HA 0.150 4.794 4.640 0.007 0.000 0.213 207 D C 0.545 176.868 176.300 0.038 0.000 1.130 207 D CA 0.769 54.785 54.000 0.028 0.000 0.834 207 D CB 0.053 40.870 40.800 0.029 0.000 0.985 207 D HN 0.695 nan 8.370 nan 0.000 0.504 208 T N -1.622 112.957 114.554 0.042 0.000 2.930 208 T HA 0.744 5.098 4.350 0.007 0.000 0.290 208 T C 0.012 174.741 174.700 0.049 0.000 1.052 208 T CA -0.932 61.201 62.100 0.056 0.000 1.017 208 T CB 2.322 71.237 68.868 0.079 0.000 1.137 208 T HN 0.247 nan 8.240 nan 0.000 0.511 209 M N -0.440 119.192 119.600 0.053 0.000 2.603 209 M HA 0.590 5.074 4.480 0.007 0.000 0.275 209 M C -1.546 174.781 176.300 0.045 0.000 1.226 209 M CA -1.121 54.206 55.300 0.045 0.000 0.870 209 M CB 2.274 34.893 32.600 0.033 0.000 1.716 209 M HN 0.627 nan 8.290 nan 0.000 0.482 210 K N 2.179 122.603 120.400 0.041 0.000 2.172 210 K HA 0.689 5.013 4.320 0.007 0.000 0.276 210 K C -1.270 175.342 176.600 0.019 0.000 1.013 210 K CA -0.531 55.775 56.287 0.031 0.000 0.913 210 K CB 1.506 34.026 32.500 0.032 0.000 1.055 210 K HN 0.752 nan 8.250 nan 0.000 0.461 211 V N 0.068 119.988 119.914 0.010 0.000 2.680 211 V HA 0.834 4.959 4.120 0.007 0.000 0.309 211 V C 0.144 176.239 176.094 0.002 0.000 1.052 211 V CA 0.042 62.345 62.300 0.005 0.000 0.908 211 V CB 0.684 32.507 31.823 -0.000 0.000 1.001 211 V HN 1.086 nan 8.190 nan 0.000 0.431 212 G N 2.296 111.098 108.800 0.003 0.000 2.855 212 G HA2 0.323 4.287 3.960 0.007 0.000 0.352 212 G HA3 0.323 4.287 3.960 0.007 0.000 0.352 212 G C 0.211 175.112 174.900 0.002 0.000 1.415 212 G CA -0.039 45.064 45.100 0.005 0.000 0.871 212 G HN 2.066 nan 8.290 nan 0.000 0.543 213 G N -0.554 108.249 108.800 0.004 0.000 2.522 213 G HA2 0.550 4.514 3.960 0.007 0.000 0.304 213 G HA3 0.550 4.514 3.960 0.007 0.000 0.304 213 G C 0.126 175.016 174.900 -0.018 0.000 1.210 213 G CA -0.184 44.911 45.100 -0.009 0.000 0.960 213 G HN 0.864 nan 8.290 nan 0.000 0.497 214 N N -0.753 117.919 118.700 -0.047 0.000 2.453 214 N HA 0.079 4.823 4.740 0.007 0.000 0.253 214 N C 1.103 176.563 175.510 -0.083 0.000 1.252 214 N CA -0.557 52.440 53.050 -0.088 0.000 0.917 214 N CB 1.397 39.808 38.487 -0.126 0.000 1.117 214 N HN 0.129 nan 8.380 nan 0.000 0.442 215 L N 0.369 121.498 121.223 -0.157 0.000 2.313 215 L HA 0.041 4.385 4.340 0.007 0.000 0.214 215 L C 0.602 177.331 176.870 -0.234 0.000 1.119 215 L CA 1.256 55.992 54.840 -0.173 0.000 0.809 215 L CB -0.717 41.071 42.059 -0.451 0.000 0.933 215 L HN 0.675 nan 8.230 nan 0.000 0.449 216 D N -3.897 116.309 120.400 -0.324 0.000 2.759 216 D HA 0.393 5.037 4.640 0.007 0.000 0.321 216 D C -0.871 175.292 176.300 -0.229 0.000 1.267 216 D CA -0.717 53.119 54.000 -0.273 0.000 0.933 216 D CB 1.044 41.583 40.800 -0.436 0.000 1.431 216 D HN -0.258 nan 8.370 nan 0.000 0.504 217 S N -0.863 114.723 115.700 -0.190 0.000 2.707 217 S HA 0.639 5.113 4.470 0.007 0.000 0.303 217 S C -0.587 173.895 174.600 -0.197 0.000 1.132 217 S CA -0.937 57.154 58.200 -0.182 0.000 1.046 217 S CB 0.997 64.118 63.200 -0.131 0.000 1.004 217 S HN 0.608 nan 8.310 nan 0.000 0.483 218 K N 1.067 121.318 120.400 -0.249 0.000 2.308 218 K HA 0.895 5.220 4.320 0.007 0.000 0.268 218 K C -0.397 176.000 176.600 -0.339 0.000 0.992 218 K CA -1.305 54.825 56.287 -0.262 0.000 0.836 218 K CB 0.948 33.293 32.500 -0.260 0.000 1.507 218 K HN 0.579 nan 8.250 nan 0.000 0.394 219 G N -0.396 108.185 108.800 -0.366 0.000 2.684 219 G HA2 0.546 4.510 3.960 0.007 0.000 0.290 219 G HA3 0.546 4.510 3.960 0.007 0.000 0.290 219 G C -1.986 172.646 174.900 -0.447 0.000 1.425 219 G CA -0.632 44.184 45.100 -0.474 0.000 0.822 219 G HN 0.292 nan 8.290 nan 0.000 0.482 220 Y N -0.384 119.589 120.300 -0.544 0.000 2.334 220 Y HA 0.709 5.263 4.550 0.007 0.000 0.328 220 Y C 0.885 176.428 175.900 -0.595 0.000 1.130 220 Y CA -0.983 56.742 58.100 -0.626 0.000 1.163 220 Y CB 2.048 39.953 38.460 -0.924 0.000 1.207 220 Y HN 0.725 nan 8.280 nan 0.000 0.471 221 G N 2.019 110.833 108.800 0.024 0.000 2.612 221 G HA2 0.608 4.573 3.960 0.007 0.000 0.298 221 G HA3 0.608 4.573 3.960 0.007 0.000 0.298 221 G C -1.369 173.902 174.900 0.619 0.000 1.336 221 G CA -0.948 44.348 45.100 0.327 0.000 0.953 221 G HN 0.564 nan 8.290 nan 0.000 0.482 222 I N 1.701 122.586 120.570 0.525 0.000 2.396 222 I HA 0.366 4.541 4.170 0.007 0.000 0.289 222 I C 0.902 177.119 176.117 0.167 0.000 1.056 222 I CA -0.174 61.305 61.300 0.298 0.000 1.365 222 I CB 1.248 39.341 38.000 0.154 0.000 1.407 222 I HN 0.505 nan 8.210 nan 0.000 0.509 223 A N 5.335 128.163 122.820 0.013 0.000 2.303 223 A HA 0.827 5.152 4.320 0.007 0.000 0.317 223 A C 0.024 177.463 177.584 -0.242 0.000 1.149 223 A CA -0.332 51.523 52.037 -0.304 0.000 0.822 223 A CB 0.955 19.616 19.000 -0.566 0.000 1.131 223 A HN 0.729 nan 8.150 nan 0.000 0.493 224 T N -0.594 113.785 114.554 -0.292 0.000 2.883 224 T HA 0.705 5.060 4.350 0.007 0.000 0.301 224 T C -3.230 171.320 174.700 -0.250 0.000 1.158 224 T CA -1.938 60.030 62.100 -0.221 0.000 1.007 224 T CB 1.446 70.220 68.868 -0.157 0.000 1.186 224 T HN 0.306 nan 8.240 nan 0.000 0.499 225 P HA 0.210 nan 4.420 nan 0.000 0.267 225 P C -0.378 176.808 177.300 -0.190 0.000 1.200 225 P CA -0.433 62.540 63.100 -0.211 0.000 0.772 225 P CB 0.359 31.959 31.700 -0.168 0.000 0.855 226 K N 1.868 122.149 120.400 -0.197 0.000 2.472 226 K HA 0.194 4.518 4.320 0.007 0.000 0.280 226 K C 1.266 177.795 176.600 -0.118 0.000 1.028 226 K CA 1.339 57.530 56.287 -0.160 0.000 1.045 226 K CB -0.691 31.714 32.500 -0.159 0.000 0.902 226 K HN 0.784 nan 8.250 nan 0.000 0.478 227 G N 2.044 110.785 108.800 -0.098 0.000 2.179 227 G HA2 -0.314 3.651 3.960 0.007 0.000 0.260 227 G HA3 -0.314 3.651 3.960 0.007 0.000 0.260 227 G C 0.150 175.007 174.900 -0.071 0.000 0.977 227 G CA 0.445 45.500 45.100 -0.074 0.000 0.641 227 G HN 0.709 nan 8.290 nan 0.000 0.533 228 S N 0.311 115.958 115.700 -0.087 0.000 2.563 228 S HA 0.411 4.886 4.470 0.007 0.000 0.284 228 S C 2.039 176.601 174.600 -0.064 0.000 1.331 228 S CA 1.010 59.159 58.200 -0.085 0.000 1.047 228 S CB 0.871 64.007 63.200 -0.107 0.000 0.859 228 S HN 1.617 nan 8.310 nan 0.000 0.514 229 S N 4.662 120.328 115.700 -0.057 0.000 2.423 229 S HA -0.025 4.449 4.470 0.007 0.000 0.231 229 S C 1.763 176.346 174.600 -0.030 0.000 1.014 229 S CA 0.671 58.848 58.200 -0.038 0.000 0.965 229 S CB -0.557 62.623 63.200 -0.032 0.000 0.785 229 S HN 0.732 nan 8.310 nan 0.000 0.495 230 L N 1.373 122.566 121.223 -0.050 0.000 2.291 230 L HA 0.078 4.422 4.340 0.007 0.000 0.214 230 L C 2.862 179.727 176.870 -0.010 0.000 1.120 230 L CA 0.645 55.465 54.840 -0.032 0.000 0.799 230 L CB -1.242 40.761 42.059 -0.093 0.000 0.925 230 L HN 0.525 nan 8.230 nan 0.000 0.446 231 G N 0.857 109.640 108.800 -0.029 0.000 2.681 231 G HA2 -0.461 3.503 3.960 0.007 0.000 0.220 231 G HA3 -0.461 3.503 3.960 0.007 0.000 0.220 231 G C 1.283 176.186 174.900 0.006 0.000 1.210 231 G CA 1.602 46.691 45.100 -0.019 0.000 0.783 231 G HN 0.412 nan 8.290 nan 0.000 0.609 232 N N 1.147 119.851 118.700 0.007 0.000 2.043 232 N HA -0.039 4.705 4.740 0.007 0.000 0.193 232 N C 2.447 177.973 175.510 0.027 0.000 1.037 232 N CA 2.337 55.396 53.050 0.015 0.000 0.851 232 N CB -0.587 37.907 38.487 0.011 0.000 1.027 232 N HN 0.330 nan 8.380 nan 0.000 0.422 233 A N -0.078 122.765 122.820 0.038 0.000 1.908 233 A HA -0.092 4.232 4.320 0.007 0.000 0.218 233 A C 2.481 180.099 177.584 0.057 0.000 1.181 233 A CA 1.781 53.851 52.037 0.055 0.000 0.627 233 A CB -0.976 18.074 19.000 0.083 0.000 0.818 233 A HN 0.212 nan 8.150 nan 0.000 0.445 234 V N 0.692 120.646 119.914 0.067 0.000 2.295 234 V HA -0.268 3.857 4.120 0.007 0.000 0.246 234 V C 2.445 178.564 176.094 0.042 0.000 1.049 234 V CA 2.355 64.694 62.300 0.065 0.000 1.024 234 V CB -1.104 30.759 31.823 0.068 0.000 0.648 234 V HN 0.759 nan 8.190 nan 0.000 0.447 235 N N 0.308 119.033 118.700 0.042 0.000 2.069 235 N HA -0.158 4.586 4.740 0.007 0.000 0.191 235 N C 1.658 177.181 175.510 0.022 0.000 1.031 235 N CA 1.692 54.767 53.050 0.042 0.000 0.852 235 N CB -0.311 38.198 38.487 0.037 0.000 1.018 235 N HN 0.445 nan 8.380 nan 0.000 0.423 236 L N -0.445 120.785 121.223 0.012 0.000 2.141 236 L HA -0.035 4.309 4.340 0.007 0.000 0.209 236 L C 2.382 179.225 176.870 -0.044 0.000 1.094 236 L CA 0.974 55.811 54.840 -0.006 0.000 0.763 236 L CB -0.546 41.515 42.059 0.004 0.000 0.908 236 L HN 0.246 nan 8.230 nan 0.000 0.437 237 A N -0.176 122.612 122.820 -0.054 0.000 1.873 237 A HA -0.129 4.195 4.320 0.007 0.000 0.215 237 A C 2.339 179.830 177.584 -0.154 0.000 1.186 237 A CA 1.567 53.508 52.037 -0.159 0.000 0.616 237 A CB -0.750 18.189 19.000 -0.101 0.000 0.823 237 A HN 0.160 nan 8.150 nan 0.000 0.442 238 V N 0.270 120.154 119.914 -0.050 0.000 2.287 238 V HA -0.273 3.851 4.120 0.007 0.000 0.248 238 V C 2.580 178.675 176.094 0.001 0.000 1.053 238 V CA 2.020 64.323 62.300 0.005 0.000 1.027 238 V CB -0.793 31.087 31.823 0.096 0.000 0.646 238 V HN 0.565 nan 8.190 nan 0.000 0.447 239 L N -0.315 120.905 121.223 -0.006 0.000 2.046 239 L HA -0.203 4.142 4.340 0.007 0.000 0.208 239 L C 2.589 179.440 176.870 -0.032 0.000 1.077 239 L CA 1.778 56.614 54.840 -0.006 0.000 0.747 239 L CB -0.595 41.462 42.059 -0.003 0.000 0.896 239 L HN 0.298 nan 8.230 nan 0.000 0.432 240 K N 0.958 121.312 120.400 -0.077 0.000 2.002 240 K HA -0.165 4.160 4.320 0.007 0.000 0.209 240 K C 1.990 178.528 176.600 -0.103 0.000 1.048 240 K CA 1.622 57.847 56.287 -0.103 0.000 0.930 240 K CB -0.456 31.928 32.500 -0.193 0.000 0.714 240 K HN 0.131 nan 8.250 nan 0.000 0.438 241 L N 0.777 121.910 121.223 -0.150 0.000 2.079 241 L HA -0.202 4.143 4.340 0.007 0.000 0.210 241 L C 2.315 179.175 176.870 -0.016 0.000 1.081 241 L CA 1.458 56.244 54.840 -0.090 0.000 0.752 241 L CB -0.667 41.332 42.059 -0.100 0.000 0.896 241 L HN 0.357 nan 8.230 nan 0.000 0.433 242 N N 0.416 119.117 118.700 0.002 0.000 2.106 242 N HA -0.187 4.558 4.740 0.007 0.000 0.188 242 N C 1.740 177.259 175.510 0.016 0.000 1.029 242 N CA 1.416 54.484 53.050 0.030 0.000 0.848 242 N CB 0.046 38.558 38.487 0.043 0.000 1.007 242 N HN 0.293 nan 8.380 nan 0.000 0.423 243 E N -0.290 119.912 120.200 0.003 0.000 2.204 243 E HA -0.130 4.225 4.350 0.007 0.000 0.194 243 E C 1.626 178.229 176.600 0.006 0.000 0.989 243 E CA 0.661 57.063 56.400 0.003 0.000 0.824 243 E CB -0.033 29.666 29.700 -0.002 0.000 0.756 243 E HN 0.551 nan 8.360 nan 0.000 0.477 244 Q N -0.821 118.982 119.800 0.005 0.000 2.435 244 Q HA 0.018 4.363 4.340 0.007 0.000 0.207 244 Q C 1.133 177.144 176.000 0.019 0.000 0.956 244 Q CA 0.528 56.339 55.803 0.013 0.000 0.917 244 Q CB 0.622 29.372 28.738 0.018 0.000 0.997 244 Q HN 0.415 nan 8.270 nan 0.000 0.497 245 G N 0.894 109.706 108.800 0.020 0.000 2.176 245 G HA2 -0.302 3.662 3.960 0.007 0.000 0.253 245 G HA3 -0.302 3.662 3.960 0.007 0.000 0.253 245 G C 0.574 175.495 174.900 0.035 0.000 0.979 245 G CA 0.409 45.525 45.100 0.027 0.000 0.641 245 G HN 0.367 nan 8.290 nan 0.000 0.530 246 L N 0.641 121.883 121.223 0.031 0.000 2.093 246 L HA 0.235 4.579 4.340 0.007 0.000 0.208 246 L C 2.703 179.600 176.870 0.045 0.000 1.085 246 L CA 2.377 57.236 54.840 0.031 0.000 0.755 246 L CB -0.327 41.743 42.059 0.019 0.000 0.904 246 L HN 0.385 nan 8.230 nan 0.000 0.435 247 L N -0.713 120.550 121.223 0.066 0.000 2.083 247 L HA -0.190 4.154 4.340 0.007 0.000 0.209 247 L C 2.145 179.121 176.870 0.178 0.000 1.083 247 L CA 1.224 56.147 54.840 0.138 0.000 0.752 247 L CB -0.941 41.232 42.059 0.190 0.000 0.899 247 L HN 0.285 nan 8.230 nan 0.000 0.433 248 D N 0.531 120.998 120.400 0.112 0.000 2.117 248 D HA -0.129 4.516 4.640 0.007 0.000 0.198 248 D C 2.476 178.839 176.300 0.105 0.000 0.982 248 D CA 1.752 55.808 54.000 0.094 0.000 0.828 248 D CB -0.020 40.811 40.800 0.052 0.000 0.967 248 D HN 0.246 nan 8.370 nan 0.000 0.464 249 K N 1.091 121.543 120.400 0.086 0.000 2.026 249 K HA -0.071 4.253 4.320 0.007 0.000 0.208 249 K C 2.305 178.975 176.600 0.117 0.000 1.048 249 K CA 1.048 57.380 56.287 0.075 0.000 0.929 249 K CB -1.281 31.247 32.500 0.046 0.000 0.713 249 K HN 0.190 nan 8.250 nan 0.000 0.439 250 L N -0.005 121.305 121.223 0.146 0.000 2.083 250 L HA -0.183 4.162 4.340 0.007 0.000 0.209 250 L C 2.955 180.146 176.870 0.535 0.000 1.083 250 L CA 1.988 56.971 54.840 0.239 0.000 0.752 250 L CB -0.241 41.797 42.059 -0.036 0.000 0.899 250 L HN 0.491 nan 8.230 nan 0.000 0.433 251 K N 0.137 120.837 120.400 0.501 0.000 2.062 251 K HA -0.137 4.188 4.320 0.007 0.000 0.205 251 K C 1.894 178.738 176.600 0.407 0.000 1.051 251 K CA 1.163 57.721 56.287 0.451 0.000 0.941 251 K CB 0.094 32.609 32.500 0.026 0.000 0.719 251 K HN 0.244 nan 8.250 nan 0.000 0.440 252 N N 1.375 120.217 118.700 0.237 0.000 2.223 252 N HA -0.190 4.554 4.740 0.007 0.000 0.185 252 N C 1.542 177.149 175.510 0.162 0.000 1.016 252 N CA 1.140 54.296 53.050 0.178 0.000 0.863 252 N CB -0.083 38.462 38.487 0.097 0.000 0.983 252 N HN 0.347 nan 8.380 nan 0.000 0.429 253 K N -0.126 120.340 120.400 0.111 0.000 2.031 253 K HA -0.094 4.230 4.320 0.007 0.000 0.205 253 K C 1.410 177.896 176.600 -0.191 0.000 1.049 253 K CA 1.001 57.215 56.287 -0.122 0.000 0.939 253 K CB -0.177 32.153 32.500 -0.282 0.000 0.717 253 K HN 0.127 nan 8.250 nan 0.000 0.438 254 W N -0.836 120.648 121.300 0.306 0.000 3.003 254 W HA 0.091 4.756 4.660 0.008 0.000 0.257 254 W C 1.664 178.258 176.519 0.125 0.000 1.308 254 W CA -0.637 56.823 57.345 0.192 0.000 1.529 254 W CB 0.196 29.741 29.460 0.143 0.000 1.115 254 W HN 0.208 nan 8.180 nan 0.000 0.659 255 W N -2.647 118.814 121.300 0.269 0.000 3.033 255 W HA 0.004 4.669 4.660 0.007 0.000 0.250 255 W C 2.418 179.040 176.519 0.172 0.000 1.105 255 W CA 1.310 58.818 57.345 0.271 0.000 1.655 255 W CB -0.928 28.653 29.460 0.201 0.000 1.001 255 W HN -0.100 nan 8.180 nan 0.000 0.653 256 Y N 0.505 121.013 120.300 0.347 0.000 2.217 256 Y HA -0.033 4.521 4.550 0.007 0.000 0.286 256 Y C 2.209 178.171 175.900 0.103 0.000 1.117 256 Y CA 1.999 60.212 58.100 0.189 0.000 1.113 256 Y CB -1.517 nan 38.460 nan 0.000 1.053 256 Y HN 0.034 nan 8.280 nan 0.000 0.501 257 D N 0.595 121.035 120.400 0.066 0.000 2.276 257 D HA -0.215 4.430 4.640 0.007 0.000 0.200 257 D C 1.817 178.113 176.300 -0.006 0.000 1.004 257 D CA 3.620 57.623 54.000 0.005 0.000 0.898 257 D CB -0.956 nan 40.800 nan 0.000 0.906 257 D HN 0.840 nan 8.370 nan 0.000 0.457 258 K N -0.222 120.188 120.400 0.016 0.000 2.354 258 K HA 0.557 4.881 4.320 0.007 0.000 0.194 258 K C 1.804 178.421 176.600 0.029 0.000 1.045 258 K CA 0.741 57.039 56.287 0.019 0.000 1.026 258 K CB -0.595 nan 32.500 nan 0.000 0.866 258 K HN 0.910 nan 8.250 nan 0.000 0.530 259 G N 0.070 108.896 108.800 0.043 0.000 2.497 259 G HA2 0.250 4.215 3.960 0.007 0.000 0.228 259 G HA3 0.250 4.215 3.960 0.007 0.000 0.228 259 G C 0.806 175.699 174.900 -0.012 0.000 1.190 259 G CA 0.559 45.664 45.100 0.009 0.000 0.857 259 G HN 0.716 nan 8.290 nan 0.000 0.526 260 E N -0.193 119.983 120.200 -0.040 0.000 2.421 260 E HA 0.238 4.592 4.350 0.007 0.000 0.209 260 E C 1.262 177.849 176.600 -0.021 0.000 0.871 260 E CA 0.686 57.068 56.400 -0.029 0.000 1.064 260 E CB 0.021 nan 29.700 nan 0.000 1.075 260 E HN 0.719 nan 8.360 nan 0.000 0.513 261 c N 0.000 118.585 118.600 -0.025 0.000 2.653 261 c HA 0.000 4.574 4.570 0.007 0.000 0.325 261 c CA 0.000 56.321 56.329 -0.013 0.000 1.963 261 c CB 0.000 42.501 42.510 -0.015 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568