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 3kl0_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASDVTVNVSA EKQVIRGFGG MNHPAWAGDL TAAQRETAFG NGQNQLGFSI DATA SEQUENCE LRIHVDENRN NWYKEVETAK SAVKHGAIVF ASPWNPPSDM VETFNRNGDT DATA SEQUENCE SAKRLKYNKY AAYAQHLNDF VTFMKNNGVN LYAISVQNEP DYAHEWTWWT DATA SEQUENCE PQEILRFMRE NAGSINARVI APESFQYLKN LSDPILNDPQ ALANMDILGT DATA SEQUENCE HLYGTQVSQF PYPLFKQKGA GKDLWMTEVY YPNSDTNSAD RWPEALDVSQ DATA SEQUENCE HIHNAMVEGD FQAYVWWYIR RSYGPMKEDG TISKRGYNMA HFSKFVRPGY DATA SEQUENCE VRIDATKNPN ANVYVSAYKG DNKVVIVAIN KSNTGVNQNF VLQNGSASNV DATA SEQUENCE SRWITSSSSN LQPGTNLTVS GNHFWAHLPA QSVTTFVVNR LEHHHHH 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.572 177.584 -0.021 0.000 1.274 2 A CA 0.000 52.044 52.037 0.011 0.000 0.836 2 A CB 0.000 19.020 19.000 0.033 0.000 0.831 3 S N 1.505 117.159 115.700 -0.076 0.000 2.565 3 S HA 0.438 4.907 4.470 -0.000 0.000 0.274 3 S C -0.154 174.324 174.600 -0.203 0.000 1.309 3 S CA -0.467 57.665 58.200 -0.114 0.000 1.043 3 S CB 0.547 63.683 63.200 -0.108 0.000 0.939 3 S HN 0.648 nan 8.310 nan 0.000 0.504 4 D N 1.262 121.519 120.400 -0.238 0.000 2.362 4 D HA 0.163 4.802 4.640 -0.000 0.000 0.238 4 D C -0.191 175.901 176.300 -0.347 0.000 1.212 4 D CA 0.082 53.865 54.000 -0.361 0.000 0.902 4 D CB 0.479 41.089 40.800 -0.316 0.000 1.180 4 D HN 0.125 nan 8.370 nan 0.000 0.445 5 V N 1.317 120.950 119.914 -0.468 0.000 2.435 5 V HA 0.294 4.414 4.120 -0.000 0.000 0.290 5 V C 0.227 176.176 176.094 -0.241 0.000 1.030 5 V CA -0.415 61.678 62.300 -0.344 0.000 0.881 5 V CB 1.858 33.411 31.823 -0.450 0.000 0.983 5 V HN 0.479 nan 8.190 nan 0.000 0.445 6 T N 4.552 119.027 114.554 -0.132 0.000 2.779 6 T HA 0.546 4.895 4.350 -0.000 0.000 0.280 6 T C -0.410 174.277 174.700 -0.022 0.000 0.987 6 T CA -0.368 61.685 62.100 -0.079 0.000 0.966 6 T CB 1.503 70.327 68.868 -0.072 0.000 0.933 6 T HN 0.324 nan 8.240 nan 0.000 0.442 7 V N 4.327 124.245 119.914 0.007 0.000 2.357 7 V HA 0.431 4.551 4.120 -0.000 0.000 0.284 7 V C -0.026 176.085 176.094 0.028 0.000 1.018 7 V CA -0.968 61.353 62.300 0.035 0.000 0.841 7 V CB 1.335 33.202 31.823 0.073 0.000 0.991 7 V HN 0.764 nan 8.190 nan 0.000 0.437 8 N N 4.361 123.073 118.700 0.020 0.000 2.546 8 N HA 0.235 4.975 4.740 -0.000 0.000 0.238 8 N C 0.626 176.153 175.510 0.028 0.000 0.984 8 N CA -0.290 52.773 53.050 0.021 0.000 0.935 8 N CB 1.833 40.327 38.487 0.012 0.000 1.122 8 N HN 0.312 nan 8.380 nan 0.000 0.510 9 V N 2.183 122.120 119.914 0.039 0.000 2.720 9 V HA -0.173 3.947 4.120 -0.000 0.000 0.256 9 V C 1.845 177.964 176.094 0.042 0.000 1.082 9 V CA 2.127 64.456 62.300 0.047 0.000 1.101 9 V CB -0.681 31.178 31.823 0.059 0.000 0.693 9 V HN 0.806 nan 8.190 nan 0.000 0.479 10 S N -0.167 115.553 115.700 0.034 0.000 2.556 10 S HA 0.399 4.869 4.470 -0.000 0.000 0.216 10 S C 0.951 175.564 174.600 0.023 0.000 0.970 10 S CA 0.301 58.517 58.200 0.028 0.000 0.912 10 S CB 0.168 63.382 63.200 0.022 0.000 0.790 10 S HN 0.481 nan 8.310 nan 0.000 0.504 11 A N 1.906 124.739 122.820 0.022 0.000 2.621 11 A HA 0.471 4.790 4.320 -0.000 0.000 0.329 11 A C 0.030 177.627 177.584 0.022 0.000 1.458 11 A CA -0.624 51.423 52.037 0.018 0.000 1.052 11 A CB 0.004 19.012 19.000 0.012 0.000 1.142 11 A HN 0.505 nan 8.150 nan 0.000 0.523 12 E N 1.973 122.190 120.200 0.028 0.000 2.331 12 E HA 0.279 4.629 4.350 -0.000 0.000 0.272 12 E C 0.062 176.686 176.600 0.040 0.000 1.036 12 E CA -0.483 55.941 56.400 0.039 0.000 0.864 12 E CB 1.235 30.963 29.700 0.047 0.000 1.035 12 E HN 0.508 nan 8.360 nan 0.000 0.408 13 K N 1.304 121.735 120.400 0.051 0.000 2.989 13 K HA 0.147 4.466 4.320 -0.000 0.000 0.260 13 K C 0.207 176.857 176.600 0.084 0.000 0.982 13 K CA -0.434 55.887 56.287 0.057 0.000 1.553 13 K CB -0.346 32.181 32.500 0.045 0.000 3.152 13 K HN 0.498 nan 8.250 nan 0.000 0.970 14 Q N 1.777 121.640 119.800 0.105 0.000 2.259 14 Q HA 0.259 4.599 4.340 -0.000 0.000 0.246 14 Q C -0.300 175.792 176.000 0.153 0.000 0.920 14 Q CA -0.418 55.460 55.803 0.124 0.000 0.895 14 Q CB 1.047 29.859 28.738 0.123 0.000 1.220 14 Q HN 0.129 nan 8.270 nan 0.000 0.439 15 V N 3.523 123.523 119.914 0.144 0.000 2.555 15 V HA 0.082 4.201 4.120 -0.000 0.000 0.286 15 V C 0.483 176.656 176.094 0.132 0.000 1.044 15 V CA -0.421 61.971 62.300 0.154 0.000 1.026 15 V CB 0.583 32.490 31.823 0.140 0.000 0.981 15 V HN 0.667 nan 8.190 nan 0.000 0.480 16 I N 6.596 127.248 120.570 0.136 0.000 2.342 16 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 16 I C 1.198 177.272 176.117 -0.072 0.000 1.010 16 I CA -0.114 61.198 61.300 0.020 0.000 1.308 16 I CB 1.337 39.386 38.000 0.081 0.000 1.400 16 I HN 0.630 nan 8.210 nan 0.000 0.488 17 R N 3.826 124.182 120.500 -0.241 0.000 2.140 17 R HA 0.324 4.664 4.340 -0.000 0.000 0.213 17 R C 0.905 176.954 176.300 -0.418 0.000 1.059 17 R CA 0.450 56.362 56.100 -0.314 0.000 1.000 17 R CB 0.056 30.079 30.300 -0.463 0.000 0.910 17 R HN 0.899 nan 8.270 nan 0.000 0.455 18 G N -0.524 107.913 108.800 -0.605 0.000 2.339 18 G HA2 0.209 4.169 3.960 -0.000 0.000 0.275 18 G HA3 0.209 4.169 3.960 -0.000 0.000 0.275 18 G C -1.673 172.657 174.900 -0.952 0.000 1.323 18 G CA -0.996 43.766 45.100 -0.565 0.000 0.927 18 G HN 0.006 nan 8.290 nan 0.000 0.486 19 F N -0.068 119.760 119.950 -0.203 0.000 2.581 19 F HA 0.800 5.327 4.527 -0.000 0.000 0.311 19 F C 0.782 176.363 175.800 -0.364 0.000 1.113 19 F CA 0.496 58.370 58.000 -0.210 0.000 0.935 19 F CB 2.316 41.244 39.000 -0.121 0.000 1.232 19 F HN 1.258 nan 8.300 nan 0.000 0.445 20 G N 0.428 108.996 108.800 -0.387 0.000 2.565 20 G HA2 0.635 4.595 3.960 -0.000 0.000 0.142 20 G HA3 0.635 4.595 3.960 -0.000 0.000 0.142 20 G C -0.949 173.602 174.900 -0.582 0.000 1.181 20 G CA 0.018 44.593 45.100 -0.875 0.000 1.066 20 G HN 1.159 nan 8.290 nan 0.000 0.530 21 G N -1.327 107.397 108.800 -0.128 0.000 2.488 21 G HA2 0.611 4.570 3.960 -0.000 0.000 0.301 21 G HA3 0.611 4.570 3.960 -0.000 0.000 0.301 21 G C -1.500 173.515 174.900 0.191 0.000 1.339 21 G CA -0.147 45.035 45.100 0.136 0.000 0.803 21 G HN 0.955 nan 8.290 nan 0.000 0.482 22 M N 0.825 120.551 119.600 0.209 0.000 2.318 22 M HA 0.630 5.110 4.480 -0.000 0.000 0.347 22 M C -0.494 175.877 176.300 0.118 0.000 1.175 22 M CA -0.758 54.618 55.300 0.128 0.000 1.075 22 M CB 1.326 33.965 32.600 0.065 0.000 1.614 22 M HN 0.543 nan 8.290 nan 0.000 0.456 23 N N 1.835 120.589 118.700 0.089 0.000 2.362 23 N HA 0.357 5.096 4.740 -0.000 0.000 0.298 23 N C -1.882 173.647 175.510 0.031 0.000 1.048 23 N CA -0.231 52.858 53.050 0.065 0.000 0.858 23 N CB 0.723 39.263 38.487 0.089 0.000 1.218 23 N HN 0.624 nan 8.380 nan 0.000 0.488 24 H N 4.359 123.360 119.070 -0.116 0.000 3.021 24 H HA 0.317 4.872 4.556 -0.000 0.000 0.293 24 H C -2.243 172.972 175.328 -0.188 0.000 1.244 24 H CA -1.642 54.293 56.048 -0.189 0.000 1.596 24 H CB 1.555 31.159 29.762 -0.264 0.000 1.720 24 H HN 0.504 nan 8.280 nan 0.000 0.537 25 P HA -0.132 nan 4.420 nan 0.000 0.215 25 P C 1.346 178.687 177.300 0.069 0.000 1.157 25 P CA 2.209 65.319 63.100 0.017 0.000 0.868 25 P CB 0.319 32.009 31.700 -0.016 0.000 0.788 26 A N -1.682 121.227 122.820 0.148 0.000 1.902 26 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 26 A C 1.942 179.660 177.584 0.223 0.000 1.181 26 A CA 1.421 53.557 52.037 0.165 0.000 0.623 26 A CB -1.688 17.409 19.000 0.162 0.000 0.818 26 A HN 0.202 nan 8.150 nan 0.000 0.443 27 W N -1.375 119.813 121.300 -0.187 0.000 2.525 27 W HA 0.384 5.044 4.660 -0.000 0.000 0.288 27 W C 2.457 178.739 176.519 -0.394 0.000 1.200 27 W CA 0.620 57.719 57.345 -0.410 0.000 1.349 27 W CB -0.604 28.376 29.460 -0.800 0.000 1.102 27 W HN 0.374 nan 8.180 nan 0.000 0.558 28 A N -0.969 121.684 122.820 -0.278 0.000 2.259 28 A HA 0.554 4.874 4.320 -0.000 0.000 0.213 28 A C 0.978 178.405 177.584 -0.262 0.000 1.209 28 A CA 0.794 52.533 52.037 -0.497 0.000 0.910 28 A CB -0.346 17.973 19.000 -1.135 0.000 0.946 28 A HN 0.425 nan 8.150 nan 0.000 0.497 29 G N 0.285 109.000 108.800 -0.142 0.000 3.190 29 G HA2 0.042 4.002 3.960 -0.000 0.000 0.686 29 G HA3 0.042 4.002 3.960 -0.000 0.000 0.686 29 G C -0.821 174.027 174.900 -0.086 0.000 1.033 29 G CA -0.155 44.892 45.100 -0.088 0.000 0.797 29 G HN 0.416 nan 8.290 nan 0.000 0.567 30 D N 0.660 121.034 120.400 -0.044 0.000 2.449 30 D HA 0.263 4.903 4.640 -0.000 0.000 0.236 30 D C 1.574 177.854 176.300 -0.033 0.000 1.149 30 D CA -0.091 53.893 54.000 -0.027 0.000 0.878 30 D CB 0.449 41.246 40.800 -0.005 0.000 1.198 30 D HN 0.537 nan 8.370 nan 0.000 0.446 31 L N 2.234 123.445 121.223 -0.019 0.000 2.525 31 L HA 0.069 4.409 4.340 -0.000 0.000 0.278 31 L C 1.360 178.225 176.870 -0.008 0.000 1.218 31 L CA -0.132 54.693 54.840 -0.024 0.000 0.878 31 L CB 0.032 42.086 42.059 -0.008 0.000 1.127 31 L HN 0.523 nan 8.230 nan 0.000 0.492 32 T N -0.233 114.307 114.554 -0.023 0.000 2.788 32 T HA 0.319 4.669 4.350 -0.000 0.000 0.287 32 T C 1.265 175.965 174.700 0.001 0.000 1.007 32 T CA -0.212 61.881 62.100 -0.011 0.000 1.005 32 T CB 1.360 70.215 68.868 -0.023 0.000 1.012 32 T HN 0.642 nan 8.240 nan 0.000 0.530 33 A N 1.151 123.977 122.820 0.011 0.000 1.892 33 A HA 0.057 4.377 4.320 -0.000 0.000 0.218 33 A C 2.697 180.287 177.584 0.009 0.000 1.188 33 A CA 2.297 54.348 52.037 0.023 0.000 0.631 33 A CB -1.660 17.354 19.000 0.022 0.000 0.822 33 A HN 1.306 nan 8.150 nan 0.000 0.447 34 A N -1.001 121.811 122.820 -0.014 0.000 1.902 34 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 34 A C 2.113 179.655 177.584 -0.070 0.000 1.181 34 A CA 1.713 53.729 52.037 -0.035 0.000 0.623 34 A CB -0.560 18.416 19.000 -0.040 0.000 0.818 34 A HN 0.669 nan 8.150 nan 0.000 0.443 35 Q N -0.771 118.981 119.800 -0.079 0.000 2.167 35 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 35 Q C 2.273 178.167 176.000 -0.176 0.000 0.970 35 Q CA 1.327 57.049 55.803 -0.134 0.000 0.855 35 Q CB -0.125 28.542 28.738 -0.119 0.000 0.911 35 Q HN 0.634 nan 8.270 nan 0.000 0.438 36 R N 0.397 120.850 120.500 -0.078 0.000 2.096 36 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 36 R C 2.048 178.307 176.300 -0.069 0.000 1.127 36 R CA 1.049 57.141 56.100 -0.014 0.000 0.968 36 R CB -0.030 30.378 30.300 0.181 0.000 0.861 36 R HN 0.212 nan 8.270 nan 0.000 0.440 37 E N 0.070 120.237 120.200 -0.055 0.000 2.072 37 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 37 E C 2.037 178.479 176.600 -0.264 0.000 0.985 37 E CA 1.509 57.846 56.400 -0.105 0.000 0.801 37 E CB -0.348 29.341 29.700 -0.019 0.000 0.750 37 E HN 0.286 nan 8.360 nan 0.000 0.452 38 T N 1.360 115.755 114.554 -0.264 0.000 2.788 38 T HA -0.093 4.257 4.350 -0.000 0.000 0.268 38 T C 1.925 176.327 174.700 -0.497 0.000 1.044 38 T CA 1.448 63.352 62.100 -0.328 0.000 1.139 38 T CB -0.146 68.550 68.868 -0.286 0.000 0.867 38 T HN 0.274 nan 8.240 nan 0.000 0.454 39 A N 0.617 123.059 122.820 -0.630 0.000 1.897 39 A HA 0.119 4.439 4.320 -0.000 0.000 0.215 39 A C 1.680 178.727 177.584 -0.895 0.000 1.181 39 A CA 1.175 52.633 52.037 -0.965 0.000 0.620 39 A CB -0.517 17.731 19.000 -1.253 0.000 0.821 39 A HN 0.500 nan 8.150 nan 0.000 0.443 40 F N -0.348 119.409 119.950 -0.323 0.000 2.717 40 F HA 0.309 4.836 4.527 -0.000 0.000 0.297 40 F C 1.647 177.110 175.800 -0.562 0.000 1.113 40 F CA -0.524 57.286 58.000 -0.317 0.000 1.319 40 F CB -0.676 38.220 39.000 -0.174 0.000 1.097 40 F HN 0.179 nan 8.300 nan 0.000 0.595 41 G N 0.165 108.571 108.800 -0.657 0.000 2.569 41 G HA2 0.096 4.056 3.960 -0.000 0.000 0.249 41 G HA3 0.096 4.056 3.960 -0.000 0.000 0.249 41 G C 0.097 174.856 174.900 -0.235 0.000 1.216 41 G CA -0.153 44.678 45.100 -0.448 0.000 0.845 41 G HN 0.166 nan 8.290 nan 0.000 0.568 42 N N -0.217 118.397 118.700 -0.144 0.000 2.338 42 N HA 0.227 4.967 4.740 -0.000 0.000 0.251 42 N C 0.843 176.234 175.510 -0.198 0.000 1.199 42 N CA 0.121 53.057 53.050 -0.190 0.000 0.879 42 N CB 0.317 38.699 38.487 -0.174 0.000 1.159 42 N HN 0.600 nan 8.380 nan 0.000 0.514 43 G N -0.318 108.387 108.800 -0.158 0.000 2.525 43 G HA2 0.246 4.206 3.960 -0.000 0.000 0.287 43 G HA3 0.246 4.206 3.960 -0.000 0.000 0.287 43 G C -0.402 174.407 174.900 -0.152 0.000 1.350 43 G CA -0.524 44.496 45.100 -0.134 0.000 1.039 43 G HN 0.502 nan 8.290 nan 0.000 0.513 44 Q N -1.293 118.443 119.800 -0.106 0.000 2.361 44 Q HA 0.159 4.499 4.340 -0.000 0.000 0.276 44 Q C 0.298 176.250 176.000 -0.081 0.000 1.022 44 Q CA 0.280 56.033 55.803 -0.085 0.000 0.898 44 Q CB 0.373 29.089 28.738 -0.037 0.000 1.246 44 Q HN 0.548 nan 8.270 nan 0.000 0.410 45 N N 0.352 119.020 118.700 -0.054 0.000 2.741 45 N HA -0.214 4.526 4.740 -0.000 0.000 0.251 45 N C -1.558 173.861 175.510 -0.151 0.000 1.112 45 N CA 1.534 54.555 53.050 -0.049 0.000 0.750 45 N CB -0.540 37.926 38.487 -0.035 0.000 1.119 45 N HN 0.814 nan 8.380 nan 0.000 0.561 46 Q N -0.669 119.009 119.800 -0.204 0.000 2.397 46 Q HA 0.435 4.774 4.340 -0.000 0.000 0.275 46 Q C 0.824 176.604 176.000 -0.367 0.000 1.090 46 Q CA -0.846 54.782 55.803 -0.293 0.000 0.809 46 Q CB 1.264 29.846 28.738 -0.260 0.000 1.362 46 Q HN 0.140 nan 8.270 nan 0.000 0.431 47 L N 0.633 121.554 121.223 -0.503 0.000 2.341 47 L HA 0.090 4.430 4.340 -0.000 0.000 0.214 47 L C 1.127 177.754 176.870 -0.405 0.000 1.115 47 L CA 0.868 55.335 54.840 -0.621 0.000 0.820 47 L CB -0.071 41.264 42.059 -1.207 0.000 0.944 47 L HN 1.112 nan 8.230 nan 0.000 0.452 48 G N -0.148 108.467 108.800 -0.308 0.000 2.225 48 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.267 48 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.267 48 G C 0.157 175.128 174.900 0.118 0.000 1.024 48 G CA -0.340 44.683 45.100 -0.128 0.000 0.784 48 G HN 0.077 nan 8.290 nan 0.000 0.507 49 F N 1.227 121.157 119.950 -0.034 0.000 2.608 49 F HA 0.307 4.834 4.527 -0.000 0.000 0.380 49 F C 1.749 177.665 175.800 0.193 0.000 1.083 49 F CA -0.166 57.895 58.000 0.101 0.000 1.266 49 F CB 1.012 40.079 39.000 0.111 0.000 1.076 49 F HN 0.266 nan 8.300 nan 0.000 0.574 50 S N 2.030 117.899 115.700 0.283 0.000 2.559 50 S HA 0.432 4.902 4.470 -0.000 0.000 0.226 50 S C 0.105 174.722 174.600 0.028 0.000 1.000 50 S CA -0.191 58.084 58.200 0.125 0.000 0.948 50 S CB -0.058 63.172 63.200 0.050 0.000 0.870 50 S HN 0.399 nan 8.310 nan 0.000 0.497 51 I N 1.839 122.442 120.570 0.055 0.000 2.533 51 I HA 0.501 4.670 4.170 -0.000 0.000 0.290 51 I C -1.529 174.680 176.117 0.154 0.000 1.056 51 I CA -1.035 60.278 61.300 0.023 0.000 1.057 51 I CB 2.332 40.269 38.000 -0.104 0.000 1.240 51 I HN 0.099 nan 8.210 nan 0.000 0.423 52 L N 6.665 127.967 121.223 0.133 0.000 2.341 52 L HA 0.583 4.923 4.340 -0.000 0.000 0.278 52 L C -0.486 176.393 176.870 0.015 0.000 1.005 52 L CA -0.175 54.750 54.840 0.142 0.000 0.818 52 L CB 1.519 43.589 42.059 0.018 0.000 1.259 52 L HN 0.589 nan 8.230 nan 0.000 0.418 53 R N 5.734 126.166 120.500 -0.114 0.000 2.407 53 R HA 0.755 5.095 4.340 -0.000 0.000 0.303 53 R C -0.852 175.318 176.300 -0.217 0.000 0.981 53 R CA -0.585 55.204 56.100 -0.519 0.000 0.905 53 R CB 0.977 30.903 30.300 -0.623 0.000 1.099 53 R HN 0.863 nan 8.270 nan 0.000 0.459 54 I N 0.006 120.434 120.570 -0.238 0.000 3.108 54 I HA 0.479 4.649 4.170 -0.000 0.000 0.312 54 I C -0.676 175.376 176.117 -0.108 0.000 1.095 54 I CA -1.175 60.057 61.300 -0.112 0.000 1.000 54 I CB 2.104 40.072 38.000 -0.054 0.000 1.229 54 I HN 0.664 nan 8.210 nan 0.000 0.454 55 H N 2.018 120.908 119.070 -0.301 0.000 2.502 55 H HA 0.586 5.142 4.556 -0.000 0.000 0.338 55 H C -1.435 173.625 175.328 -0.445 0.000 1.155 55 H CA -0.907 54.963 56.048 -0.296 0.000 1.237 55 H CB 1.897 31.288 29.762 -0.619 0.000 1.534 55 H HN 0.494 nan 8.280 nan 0.000 0.523 56 V N 3.823 123.323 119.914 -0.689 0.000 2.334 56 V HA 0.005 4.125 4.120 -0.000 0.000 0.267 56 V C 0.803 176.662 176.094 -0.393 0.000 1.040 56 V CA -0.540 61.127 62.300 -1.054 0.000 0.866 56 V CB 0.475 31.724 31.823 -0.956 0.000 1.019 56 V HN 0.791 nan 8.190 nan 0.000 0.468 57 D N 3.953 124.170 120.400 -0.306 0.000 2.414 57 D HA -0.002 4.638 4.640 -0.000 0.000 0.242 57 D C 1.353 177.903 176.300 0.416 0.000 1.129 57 D CA -0.026 54.063 54.000 0.148 0.000 0.885 57 D CB 1.281 42.195 40.800 0.190 0.000 1.198 57 D HN 0.817 nan 8.370 nan 0.000 0.437 58 E N 2.293 122.691 120.200 0.331 0.000 2.204 58 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 58 E C 0.374 177.093 176.600 0.199 0.000 0.990 58 E CA 0.451 57.020 56.400 0.282 0.000 0.821 58 E CB 0.040 29.858 29.700 0.197 0.000 0.750 58 E HN 0.149 nan 8.360 nan 0.000 0.477 59 N N 1.095 119.865 118.700 0.117 0.000 2.457 59 N HA 0.042 4.782 4.740 -0.000 0.000 0.250 59 N C 0.618 175.933 175.510 -0.326 0.000 0.982 59 N CA -0.616 52.405 53.050 -0.049 0.000 0.941 59 N CB 1.044 39.523 38.487 -0.012 0.000 1.120 59 N HN 0.225 nan 8.380 nan 0.000 0.505 60 R N 2.803 122.906 120.500 -0.663 0.000 2.193 60 R HA 0.002 4.342 4.340 -0.000 0.000 0.229 60 R C 0.301 175.975 176.300 -1.044 0.000 1.110 60 R CA 0.997 56.075 56.100 -1.703 0.000 0.988 60 R CB -0.210 29.077 30.300 -1.688 0.000 0.871 60 R HN 0.319 nan 8.270 nan 0.000 0.458 61 N N 0.814 119.233 118.700 -0.469 0.000 2.573 61 N HA -0.075 4.665 4.740 -0.000 0.000 0.187 61 N C 0.315 175.825 175.510 0.000 0.000 1.107 61 N CA 0.720 53.660 53.050 -0.184 0.000 0.918 61 N CB -0.116 38.322 38.487 -0.082 0.000 0.966 61 N HN 0.390 nan 8.380 nan 0.000 0.448 62 N N -0.687 117.947 118.700 -0.110 0.000 2.299 62 N HA 0.013 4.753 4.740 -0.000 0.000 0.187 62 N C 1.069 176.553 175.510 -0.043 0.000 1.099 62 N CA -0.050 52.977 53.050 -0.039 0.000 0.867 62 N CB -0.004 38.482 38.487 -0.001 0.000 0.974 62 N HN 0.263 nan 8.380 nan 0.000 0.477 63 W N 1.537 122.708 121.300 -0.214 0.000 2.374 63 W HA -0.144 4.516 4.660 -0.000 0.000 0.288 63 W C 1.946 178.377 176.519 -0.148 0.000 1.218 63 W CA 0.369 57.532 57.345 -0.302 0.000 1.245 63 W CB -1.437 27.566 29.460 -0.761 0.000 1.126 63 W HN 0.280 nan 8.180 nan 0.000 0.545 64 Y N 0.947 121.353 120.300 0.175 0.000 2.315 64 Y HA -0.152 4.398 4.550 -0.000 0.000 0.288 64 Y C 1.918 177.949 175.900 0.219 0.000 1.154 64 Y CA 1.582 59.901 58.100 0.365 0.000 1.229 64 Y CB -1.246 37.388 38.460 0.289 0.000 0.980 64 Y HN -0.109 nan 8.280 nan 0.000 0.540 65 K N 0.308 120.303 120.400 -0.674 0.000 2.280 65 K HA -0.135 4.185 4.320 -0.000 0.000 0.202 65 K C 1.521 178.052 176.600 -0.115 0.000 1.047 65 K CA 1.344 57.355 56.287 -0.461 0.000 0.942 65 K CB -0.071 32.156 32.500 -0.456 0.000 0.739 65 K HN 0.447 nan 8.250 nan 0.000 0.457 66 E N 0.388 120.574 120.200 -0.024 0.000 2.371 66 E HA -0.051 4.299 4.350 -0.000 0.000 0.194 66 E C 2.036 178.665 176.600 0.048 0.000 1.012 66 E CA 0.395 56.808 56.400 0.022 0.000 0.860 66 E CB -0.045 29.687 29.700 0.054 0.000 0.811 66 E HN 0.049 nan 8.360 nan 0.000 0.502 67 V N 1.976 121.942 119.914 0.086 0.000 2.295 67 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 67 V C 2.300 178.417 176.094 0.038 0.000 1.049 67 V CA 1.704 64.043 62.300 0.064 0.000 1.024 67 V CB -0.317 31.562 31.823 0.093 0.000 0.648 67 V HN 0.147 nan 8.190 nan 0.000 0.447 68 E N 0.134 120.367 120.200 0.055 0.000 2.077 68 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 68 E C 2.349 178.980 176.600 0.052 0.000 0.989 68 E CA 1.918 58.347 56.400 0.049 0.000 0.800 68 E CB -0.662 29.073 29.700 0.059 0.000 0.746 68 E HN 0.579 nan 8.360 nan 0.000 0.452 69 T N 1.010 115.602 114.554 0.063 0.000 2.821 69 T HA -0.048 4.302 4.350 -0.000 0.000 0.267 69 T C 1.866 176.593 174.700 0.044 0.000 1.046 69 T CA 1.253 63.415 62.100 0.104 0.000 1.139 69 T CB -0.121 68.823 68.868 0.127 0.000 0.871 69 T HN 0.260 nan 8.240 nan 0.000 0.454 70 A N 1.675 124.497 122.820 0.002 0.000 1.930 70 A HA -0.066 4.253 4.320 -0.000 0.000 0.217 70 A C 2.248 179.784 177.584 -0.080 0.000 1.175 70 A CA 1.343 53.347 52.037 -0.055 0.000 0.627 70 A CB -0.356 18.624 19.000 -0.032 0.000 0.815 70 A HN 0.410 nan 8.150 nan 0.000 0.443 71 K N 0.297 120.671 120.400 -0.044 0.000 2.097 71 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 71 K C 2.473 179.046 176.600 -0.044 0.000 1.049 71 K CA 1.607 57.867 56.287 -0.046 0.000 0.933 71 K CB -0.195 32.288 32.500 -0.027 0.000 0.717 71 K HN 0.667 nan 8.250 nan 0.000 0.442 72 S N 0.901 116.598 115.700 -0.004 0.000 2.368 72 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 72 S C 2.279 176.883 174.600 0.007 0.000 1.029 72 S CA 0.932 59.175 58.200 0.072 0.000 0.988 72 S CB -0.227 63.096 63.200 0.205 0.000 0.838 72 S HN 0.276 nan 8.310 nan 0.000 0.462 73 A N 1.703 124.325 122.820 -0.330 0.000 1.865 73 A HA 0.002 4.322 4.320 -0.000 0.000 0.217 73 A C 2.475 179.899 177.584 -0.267 0.000 1.191 73 A CA 1.946 53.540 52.037 -0.738 0.000 0.623 73 A CB -1.374 17.041 19.000 -0.976 0.000 0.826 73 A HN 0.498 nan 8.150 nan 0.000 0.444 74 V N 0.465 120.277 119.914 -0.170 0.000 2.332 74 V HA -0.301 3.818 4.120 -0.000 0.000 0.248 74 V C 2.570 178.622 176.094 -0.070 0.000 1.055 74 V CA 2.451 64.698 62.300 -0.088 0.000 1.038 74 V CB -0.702 31.081 31.823 -0.068 0.000 0.651 74 V HN 0.726 nan 8.190 nan 0.000 0.450 75 K N -0.708 119.637 120.400 -0.091 0.000 2.103 75 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 75 K C 1.939 178.418 176.600 -0.201 0.000 1.048 75 K CA 1.672 57.870 56.287 -0.149 0.000 0.930 75 K CB -0.201 32.185 32.500 -0.190 0.000 0.716 75 K HN 0.553 nan 8.250 nan 0.000 0.444 76 H N -1.124 117.931 119.070 -0.025 0.000 2.547 76 H HA 0.080 4.636 4.556 -0.000 0.000 0.266 76 H C 1.006 176.331 175.328 -0.006 0.000 0.988 76 H CA 0.927 56.979 56.048 0.007 0.000 1.147 76 H CB 0.675 30.484 29.762 0.078 0.000 1.365 76 H HN 0.608 nan 8.280 nan 0.000 0.589 77 G N 0.605 109.432 108.800 0.044 0.000 2.143 77 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.249 77 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.249 77 G C 0.544 175.453 174.900 0.016 0.000 0.981 77 G CA 0.274 45.390 45.100 0.027 0.000 0.665 77 G HN 0.676 nan 8.290 nan 0.000 0.528 78 A N 0.016 122.832 122.820 -0.008 0.000 2.351 78 A HA 0.736 5.055 4.320 -0.000 0.000 0.257 78 A C 0.826 178.378 177.584 -0.054 0.000 1.087 78 A CA 0.097 52.109 52.037 -0.041 0.000 0.798 78 A CB 0.264 19.190 19.000 -0.122 0.000 1.033 78 A HN 1.584 nan 8.150 nan 0.000 0.488 79 I N -0.545 119.993 120.570 -0.053 0.000 2.577 79 I HA 0.696 4.866 4.170 -0.000 0.000 0.300 79 I C -0.747 175.409 176.117 0.065 0.000 0.990 79 I CA -0.819 60.477 61.300 -0.006 0.000 1.283 79 I CB 1.449 39.347 38.000 -0.169 0.000 1.411 79 I HN 0.221 nan 8.210 nan 0.000 0.515 80 V N 5.657 125.665 119.914 0.156 0.000 2.495 80 V HA 0.554 4.673 4.120 -0.000 0.000 0.298 80 V C -0.365 175.944 176.094 0.358 0.000 1.031 80 V CA -0.441 61.964 62.300 0.175 0.000 0.871 80 V CB 1.215 33.077 31.823 0.065 0.000 0.988 80 V HN 0.763 nan 8.190 nan 0.000 0.432 81 F N 2.278 122.331 119.950 0.171 0.000 2.620 81 F HA 1.024 5.551 4.527 -0.000 0.000 0.320 81 F C -0.265 175.619 175.800 0.140 0.000 1.069 81 F CA -1.136 56.979 58.000 0.190 0.000 0.953 81 F CB 1.957 41.123 39.000 0.278 0.000 1.322 81 F HN 0.611 nan 8.300 nan 0.000 0.479 82 A N 1.337 124.219 122.820 0.103 0.000 2.414 82 A HA 0.775 5.095 4.320 -0.000 0.000 0.306 82 A C -1.333 176.217 177.584 -0.056 0.000 1.054 82 A CA -0.708 51.275 52.037 -0.089 0.000 0.724 82 A CB 1.474 20.425 19.000 -0.082 0.000 1.267 82 A HN 0.787 nan 8.150 nan 0.000 0.418 83 S N 2.931 118.589 115.700 -0.070 0.000 2.500 83 S HA 0.799 5.269 4.470 -0.000 0.000 0.301 83 S C -2.917 171.702 174.600 0.032 0.000 1.092 83 S CA -1.086 57.093 58.200 -0.034 0.000 1.030 83 S CB 2.034 65.205 63.200 -0.049 0.000 1.031 83 S HN 0.642 nan 8.310 nan 0.000 0.483 84 P HA 0.312 nan 4.420 nan 0.000 0.290 84 P C -0.028 177.355 177.300 0.137 0.000 1.275 84 P CA -0.684 62.501 63.100 0.141 0.000 0.841 84 P CB 1.226 33.020 31.700 0.157 0.000 1.042 85 W N 0.903 122.200 121.300 -0.006 0.000 2.699 85 W HA 0.126 4.786 4.660 -0.000 0.000 0.267 85 W C 0.076 176.669 176.519 0.122 0.000 1.182 85 W CA 0.365 57.664 57.345 -0.076 0.000 1.453 85 W CB 0.525 29.931 29.460 -0.091 0.000 1.054 85 W HN 0.321 nan 8.180 nan 0.000 0.595 86 N N -0.069 118.872 118.700 0.402 0.000 2.242 86 N HA 0.288 5.028 4.740 -0.000 0.000 0.292 86 N C -2.798 172.860 175.510 0.247 0.000 1.125 86 N CA -1.368 51.858 53.050 0.294 0.000 0.783 86 N CB 1.869 40.525 38.487 0.282 0.000 1.558 86 N HN -0.399 nan 8.380 nan 0.000 0.472 87 P HA 0.230 nan 4.420 nan 0.000 0.271 87 P C -2.474 174.824 177.300 -0.004 0.000 1.233 87 P CA -0.794 62.332 63.100 0.043 0.000 0.789 87 P CB -0.298 31.296 31.700 -0.178 0.000 0.951 88 P HA -0.107 nan 4.420 nan 0.000 0.263 88 P C 0.984 178.286 177.300 0.003 0.000 1.175 88 P CA 0.747 63.812 63.100 -0.058 0.000 0.761 88 P CB 0.056 31.701 31.700 -0.092 0.000 0.794 89 S N 2.072 117.791 115.700 0.031 0.000 2.440 89 S HA -0.209 4.260 4.470 -0.000 0.000 0.238 89 S C 1.382 176.001 174.600 0.030 0.000 1.010 89 S CA 1.416 59.640 58.200 0.040 0.000 0.972 89 S CB -0.886 62.345 63.200 0.053 0.000 0.774 89 S HN 0.607 nan 8.310 nan 0.000 0.501 90 D N 1.448 121.863 120.400 0.027 0.000 2.310 90 D HA -0.126 4.514 4.640 -0.000 0.000 0.212 90 D C 1.658 177.977 176.300 0.031 0.000 0.965 90 D CA 0.778 54.795 54.000 0.029 0.000 0.879 90 D CB -0.349 40.469 40.800 0.031 0.000 0.921 90 D HN 0.521 nan 8.370 nan 0.000 0.510 91 M N 0.497 120.113 119.600 0.026 0.000 2.502 91 M HA 0.133 4.613 4.480 -0.000 0.000 0.243 91 M C 0.169 176.466 176.300 -0.004 0.000 1.130 91 M CA 0.024 55.341 55.300 0.027 0.000 1.055 91 M CB 1.326 33.947 32.600 0.035 0.000 1.457 91 M HN -0.208 nan 8.290 nan 0.000 0.488 92 V N 2.003 121.916 119.914 -0.002 0.000 2.532 92 V HA 0.279 4.398 4.120 -0.000 0.000 0.295 92 V C -0.072 176.032 176.094 0.017 0.000 1.041 92 V CA -0.695 61.601 62.300 -0.006 0.000 0.926 92 V CB 1.598 33.431 31.823 0.017 0.000 0.992 92 V HN 0.335 nan 8.190 nan 0.000 0.457 93 E N 1.626 121.840 120.200 0.023 0.000 2.343 93 E HA 0.619 4.969 4.350 -0.000 0.000 0.270 93 E C -0.762 175.907 176.600 0.115 0.000 0.895 93 E CA -0.849 55.577 56.400 0.044 0.000 0.767 93 E CB 2.082 31.787 29.700 0.008 0.000 1.248 93 E HN 0.619 nan 8.360 nan 0.000 0.440 94 T N -0.149 114.469 114.554 0.107 0.000 2.882 94 T HA 0.591 4.941 4.350 -0.000 0.000 0.287 94 T C -0.061 174.765 174.700 0.210 0.000 1.014 94 T CA -0.555 61.628 62.100 0.138 0.000 1.049 94 T CB 0.175 69.067 68.868 0.040 0.000 1.001 94 T HN 0.541 nan 8.240 nan 0.000 0.525 95 F N -0.996 118.924 119.950 -0.050 0.000 2.711 95 F HA 0.606 5.133 4.527 -0.000 0.000 0.313 95 F C -0.985 174.765 175.800 -0.084 0.000 1.141 95 F CA -1.538 56.416 58.000 -0.076 0.000 0.941 95 F CB 1.299 40.241 39.000 -0.097 0.000 1.349 95 F HN 0.506 nan 8.300 nan 0.000 0.464 96 N N 2.182 120.772 118.700 -0.184 0.000 2.439 96 N HA 0.194 4.934 4.740 -0.000 0.000 0.243 96 N C -1.180 174.089 175.510 -0.402 0.000 1.088 96 N CA -0.261 52.617 53.050 -0.286 0.000 0.940 96 N CB 0.478 38.899 38.487 -0.109 0.000 1.180 96 N HN 0.760 nan 8.380 nan 0.000 0.505 97 R N 3.527 123.600 120.500 -0.712 0.000 2.287 97 R HA 0.074 4.414 4.340 -0.000 0.000 0.327 97 R C -0.050 176.034 176.300 -0.360 0.000 1.109 97 R CA -0.362 55.387 56.100 -0.586 0.000 1.013 97 R CB -0.316 29.409 30.300 -0.958 0.000 1.126 97 R HN 0.735 nan 8.270 nan 0.000 0.503 98 N N 2.828 121.399 118.700 -0.215 0.000 2.698 98 N HA -0.253 4.487 4.740 -0.000 0.000 0.258 98 N C 0.519 175.943 175.510 -0.145 0.000 0.978 98 N CA 1.319 54.278 53.050 -0.151 0.000 0.777 98 N CB -1.484 36.923 38.487 -0.132 0.000 0.907 98 N HN 0.929 nan 8.380 nan 0.000 0.543 99 G N -1.626 107.088 108.800 -0.144 0.000 2.241 99 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.244 99 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.244 99 G C -0.347 174.466 174.900 -0.144 0.000 0.998 99 G CA 0.235 45.262 45.100 -0.122 0.000 0.621 99 G HN 0.916 nan 8.290 nan 0.000 0.519 100 D N 1.509 121.789 120.400 -0.200 0.000 2.393 100 D HA 0.490 5.129 4.640 -0.000 0.000 0.232 100 D C 1.811 177.946 176.300 -0.274 0.000 1.192 100 D CA 0.562 54.437 54.000 -0.208 0.000 0.882 100 D CB 0.673 41.344 40.800 -0.214 0.000 1.038 100 D HN 0.299 nan 8.370 nan 0.000 0.499 101 T N -0.452 113.985 114.554 -0.194 0.000 3.148 101 T HA -0.062 4.288 4.350 -0.000 0.000 0.253 101 T C 1.493 176.096 174.700 -0.161 0.000 1.134 101 T CA 0.568 62.557 62.100 -0.185 0.000 1.051 101 T CB -0.159 68.642 68.868 -0.111 0.000 0.959 101 T HN 0.227 nan 8.240 nan 0.000 0.525 102 S N 0.578 116.193 115.700 -0.143 0.000 2.548 102 S HA 0.554 5.023 4.470 -0.000 0.000 0.215 102 S C 1.076 175.634 174.600 -0.069 0.000 0.976 102 S CA -0.220 57.932 58.200 -0.080 0.000 0.908 102 S CB -0.365 62.808 63.200 -0.044 0.000 0.781 102 S HN 0.730 nan 8.310 nan 0.000 0.519 103 A N 1.907 124.607 122.820 -0.199 0.000 2.498 103 A HA 0.443 4.763 4.320 -0.000 0.000 0.239 103 A C 0.169 177.796 177.584 0.070 0.000 1.068 103 A CA -0.107 51.845 52.037 -0.141 0.000 0.766 103 A CB 0.188 18.749 19.000 -0.732 0.000 1.003 103 A HN 0.570 nan 8.150 nan 0.000 0.497 104 K N 1.060 121.688 120.400 0.380 0.000 2.259 104 K HA 0.628 4.948 4.320 -0.000 0.000 0.249 104 K C -0.255 176.616 176.600 0.451 0.000 0.942 104 K CA -0.681 55.825 56.287 0.365 0.000 0.816 104 K CB 2.264 34.883 32.500 0.198 0.000 1.155 104 K HN 0.908 nan 8.250 nan 0.000 0.428 105 R N 0.806 121.430 120.500 0.207 0.000 2.799 105 R HA 0.422 4.762 4.340 -0.000 0.000 0.270 105 R C -1.355 174.818 176.300 -0.212 0.000 1.010 105 R CA -1.064 54.974 56.100 -0.102 0.000 0.916 105 R CB 0.577 30.658 30.300 -0.366 0.000 1.228 105 R HN 0.400 nan 8.270 nan 0.000 0.469 106 L N 1.874 122.814 121.223 -0.472 0.000 2.410 106 L HA 0.227 4.567 4.340 -0.000 0.000 0.273 106 L C -0.334 176.497 176.870 -0.065 0.000 1.144 106 L CA 0.337 54.949 54.840 -0.380 0.000 0.863 106 L CB 0.416 41.986 42.059 -0.816 0.000 1.140 106 L HN 0.542 nan 8.230 nan 0.000 0.463 107 K N 4.710 125.116 120.400 0.011 0.000 2.489 107 K HA -0.066 4.254 4.320 -0.000 0.000 0.278 107 K C 0.379 177.143 176.600 0.274 0.000 1.000 107 K CA 0.108 56.442 56.287 0.079 0.000 1.012 107 K CB 0.299 32.825 32.500 0.043 0.000 0.903 107 K HN 0.506 nan 8.250 nan 0.000 0.485 108 Y N 1.732 121.987 120.300 -0.074 0.000 2.274 108 Y HA -0.196 4.354 4.550 -0.000 0.000 0.290 108 Y C 1.802 177.572 175.900 -0.217 0.000 1.145 108 Y CA 1.351 59.277 58.100 -0.291 0.000 1.203 108 Y CB -0.588 37.690 38.460 -0.302 0.000 0.984 108 Y HN 0.678 nan 8.280 nan 0.000 0.533 109 N N -0.474 118.289 118.700 0.104 0.000 2.383 109 N HA -0.061 4.679 4.740 -0.000 0.000 0.192 109 N C 0.604 176.205 175.510 0.152 0.000 1.141 109 N CA 0.453 53.555 53.050 0.086 0.000 0.851 109 N CB -0.090 38.431 38.487 0.056 0.000 0.976 109 N HN -0.028 nan 8.380 nan 0.000 0.465 110 K N -0.298 120.248 120.400 0.243 0.000 2.455 110 K HA 0.153 4.473 4.320 -0.000 0.000 0.206 110 K C 0.124 176.988 176.600 0.441 0.000 1.027 110 K CA -0.381 56.070 56.287 0.274 0.000 1.113 110 K CB -0.113 32.502 32.500 0.192 0.000 0.850 110 K HN 0.110 nan 8.250 nan 0.000 0.503 111 Y N 1.195 121.632 120.300 0.228 0.000 2.181 111 Y HA -0.155 4.395 4.550 -0.000 0.000 0.288 111 Y C 2.352 178.493 175.900 0.402 0.000 1.146 111 Y CA 1.037 59.376 58.100 0.398 0.000 1.164 111 Y CB -0.635 38.032 38.460 0.346 0.000 0.982 111 Y HN 0.099 nan 8.280 nan 0.000 0.515 112 A N -0.133 122.921 122.820 0.390 0.000 1.902 112 A HA -0.088 4.231 4.320 -0.000 0.000 0.217 112 A C 2.501 180.241 177.584 0.261 0.000 1.181 112 A CA 1.852 54.037 52.037 0.247 0.000 0.623 112 A CB -1.214 17.882 19.000 0.160 0.000 0.818 112 A HN 0.369 nan 8.150 nan 0.000 0.443 113 A N -1.573 121.410 122.820 0.271 0.000 1.933 113 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 113 A C 2.146 179.935 177.584 0.342 0.000 1.175 113 A CA 1.764 53.956 52.037 0.258 0.000 0.628 113 A CB -0.757 18.375 19.000 0.219 0.000 0.814 113 A HN 0.731 nan 8.150 nan 0.000 0.444 114 Y N 0.547 121.010 120.300 0.271 0.000 2.200 114 Y HA 0.010 4.560 4.550 -0.000 0.000 0.290 114 Y C 2.629 178.762 175.900 0.387 0.000 1.137 114 Y CA 0.898 59.176 58.100 0.297 0.000 1.163 114 Y CB -0.690 37.911 38.460 0.235 0.000 0.988 114 Y HN 0.295 nan 8.280 nan 0.000 0.518 115 A N 0.155 123.192 122.820 0.362 0.000 1.940 115 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 115 A C 2.276 179.933 177.584 0.121 0.000 1.176 115 A CA 1.931 54.104 52.037 0.227 0.000 0.631 115 A CB -0.947 18.157 19.000 0.173 0.000 0.814 115 A HN 0.663 nan 8.150 nan 0.000 0.446 116 Q N -1.233 118.668 119.800 0.168 0.000 2.124 116 Q HA -0.274 4.066 4.340 -0.000 0.000 0.202 116 Q C 1.952 178.066 176.000 0.191 0.000 0.977 116 Q CA 1.999 57.895 55.803 0.155 0.000 0.850 116 Q CB -0.274 28.561 28.738 0.161 0.000 0.901 116 Q HN 0.912 nan 8.270 nan 0.000 0.429 117 H N 0.099 119.251 119.070 0.137 0.000 2.319 117 H HA -0.129 4.426 4.556 -0.000 0.000 0.299 117 H C 1.793 177.203 175.328 0.137 0.000 1.092 117 H CA 2.106 58.277 56.048 0.205 0.000 1.302 117 H CB -0.249 29.647 29.762 0.224 0.000 1.373 117 H HN 0.255 nan 8.280 nan 0.000 0.497 118 L N -0.019 121.120 121.223 -0.140 0.000 2.046 118 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 118 L C 2.437 179.240 176.870 -0.111 0.000 1.077 118 L CA 1.181 55.874 54.840 -0.245 0.000 0.747 118 L CB -0.568 41.342 42.059 -0.248 0.000 0.896 118 L HN 0.388 nan 8.230 nan 0.000 0.432 119 N N 0.268 118.950 118.700 -0.029 0.000 2.104 119 N HA -0.199 4.541 4.740 -0.000 0.000 0.190 119 N C 1.458 176.977 175.510 0.016 0.000 1.024 119 N CA 1.555 54.606 53.050 0.002 0.000 0.853 119 N CB -0.287 38.218 38.487 0.031 0.000 1.008 119 N HN 0.301 nan 8.380 nan 0.000 0.424 120 D N -0.148 120.297 120.400 0.074 0.000 2.178 120 D HA -0.127 4.513 4.640 -0.000 0.000 0.201 120 D C 1.696 178.018 176.300 0.037 0.000 0.980 120 D CA 0.418 54.523 54.000 0.176 0.000 0.842 120 D CB -0.420 40.610 40.800 0.384 0.000 0.948 120 D HN 0.231 nan 8.370 nan 0.000 0.472 121 F N 1.110 120.738 119.950 -0.537 0.000 2.134 121 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 121 F C 2.177 177.725 175.800 -0.420 0.000 1.097 121 F CA 0.944 58.315 58.000 -1.048 0.000 1.264 121 F CB -0.196 38.038 39.000 -1.277 0.000 1.001 121 F HN -0.210 nan 8.300 nan 0.000 0.479 122 V N -0.264 119.550 119.914 -0.166 0.000 2.343 122 V HA -0.332 3.788 4.120 -0.000 0.000 0.247 122 V C 2.313 178.320 176.094 -0.146 0.000 1.051 122 V CA 2.425 64.645 62.300 -0.134 0.000 1.036 122 V CB -1.213 30.581 31.823 -0.048 0.000 0.654 122 V HN 0.410 nan 8.190 nan 0.000 0.451 123 T N 0.057 114.567 114.554 -0.074 0.000 2.746 123 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 123 T C 1.673 176.350 174.700 -0.038 0.000 1.039 123 T CA 1.995 64.077 62.100 -0.030 0.000 1.142 123 T CB -0.429 68.461 68.868 0.036 0.000 0.866 123 T HN 0.453 nan 8.240 nan 0.000 0.444 124 F N 1.898 121.750 119.950 -0.163 0.000 2.095 124 F HA -0.170 4.356 4.527 -0.000 0.000 0.298 124 F C 2.170 177.825 175.800 -0.242 0.000 1.104 124 F CA 1.367 59.285 58.000 -0.135 0.000 1.232 124 F CB -0.325 38.641 39.000 -0.055 0.000 0.987 124 F HN -0.008 nan 8.300 nan 0.000 0.475 125 M N 0.453 119.852 119.600 -0.335 0.000 2.117 125 M HA -0.218 4.261 4.480 -0.000 0.000 0.262 125 M C 2.256 178.386 176.300 -0.284 0.000 1.065 125 M CA 1.675 56.751 55.300 -0.374 0.000 1.114 125 M CB -1.491 30.864 32.600 -0.409 0.000 1.361 125 M HN 0.216 nan 8.290 nan 0.000 0.408 126 K N 0.469 120.741 120.400 -0.213 0.000 2.044 126 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 126 K C 1.515 178.011 176.600 -0.172 0.000 1.049 126 K CA 1.529 57.725 56.287 -0.152 0.000 0.927 126 K CB -0.063 32.374 32.500 -0.106 0.000 0.713 126 K HN 0.272 nan 8.250 nan 0.000 0.443 127 N N 1.124 119.693 118.700 -0.219 0.000 2.520 127 N HA -0.087 4.653 4.740 -0.000 0.000 0.185 127 N C 0.341 175.686 175.510 -0.275 0.000 1.068 127 N CA 0.698 53.614 53.050 -0.222 0.000 0.911 127 N CB -0.046 38.313 38.487 -0.212 0.000 0.961 127 N HN 0.288 nan 8.380 nan 0.000 0.446 128 N N -0.129 118.364 118.700 -0.345 0.000 2.275 128 N HA 0.114 4.854 4.740 -0.000 0.000 0.236 128 N C 0.410 175.812 175.510 -0.181 0.000 1.154 128 N CA 0.165 53.039 53.050 -0.294 0.000 0.866 128 N CB 0.965 39.203 38.487 -0.415 0.000 1.093 128 N HN 0.148 nan 8.380 nan 0.000 0.515 129 G N 0.536 109.246 108.800 -0.150 0.000 2.176 129 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.252 129 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.252 129 G C -0.223 174.621 174.900 -0.093 0.000 1.024 129 G CA 0.048 45.086 45.100 -0.103 0.000 0.755 129 G HN 0.190 nan 8.290 nan 0.000 0.507 130 V N 0.994 120.841 119.914 -0.112 0.000 2.409 130 V HA 0.360 4.479 4.120 -0.000 0.000 0.290 130 V C -0.394 175.654 176.094 -0.077 0.000 1.017 130 V CA -1.414 60.834 62.300 -0.087 0.000 0.841 130 V CB 1.593 33.358 31.823 -0.097 0.000 1.003 130 V HN 0.294 nan 8.190 nan 0.000 0.426 131 N N 4.400 123.077 118.700 -0.039 0.000 2.448 131 N HA 0.238 4.977 4.740 -0.000 0.000 0.250 131 N C -0.375 175.148 175.510 0.022 0.000 1.136 131 N CA -0.356 52.681 53.050 -0.022 0.000 0.953 131 N CB 1.267 39.748 38.487 -0.009 0.000 1.251 131 N HN 0.519 nan 8.380 nan 0.000 0.502 132 L N 2.610 123.840 121.223 0.011 0.000 2.513 132 L HA -0.035 4.305 4.340 -0.000 0.000 0.272 132 L C 1.330 178.275 176.870 0.124 0.000 1.187 132 L CA 0.298 55.186 54.840 0.080 0.000 0.895 132 L CB 0.215 42.308 42.059 0.058 0.000 1.147 132 L HN 0.466 nan 8.230 nan 0.000 0.483 133 Y N 4.743 125.103 120.300 0.100 0.000 2.200 133 Y HA 0.207 4.757 4.550 -0.000 0.000 0.290 133 Y C 0.853 176.787 175.900 0.057 0.000 1.137 133 Y CA 1.168 59.331 58.100 0.105 0.000 1.163 133 Y CB 0.276 38.852 38.460 0.193 0.000 0.988 133 Y HN 0.690 nan 8.280 nan 0.000 0.518 134 A N -0.558 122.395 122.820 0.221 0.000 2.601 134 A HA 0.577 4.897 4.320 -0.000 0.000 0.291 134 A C -1.970 175.698 177.584 0.141 0.000 1.075 134 A CA -0.481 51.596 52.037 0.067 0.000 0.671 134 A CB 0.705 19.668 19.000 -0.061 0.000 1.277 134 A HN 0.184 nan 8.150 nan 0.000 0.417 135 I N 0.202 120.800 120.570 0.045 0.000 2.722 135 I HA 0.624 4.793 4.170 -0.000 0.000 0.295 135 I C -0.252 175.858 176.117 -0.012 0.000 1.161 135 I CA -0.302 61.025 61.300 0.044 0.000 1.032 135 I CB 2.166 40.166 38.000 -0.001 0.000 1.244 135 I HN 0.728 nan 8.210 nan 0.000 0.421 136 S N 3.700 119.391 115.700 -0.015 0.000 2.617 136 S HA 0.382 4.852 4.470 -0.000 0.000 0.283 136 S C 0.841 175.356 174.600 -0.143 0.000 1.189 136 S CA -0.617 57.538 58.200 -0.074 0.000 1.036 136 S CB 1.799 64.970 63.200 -0.048 0.000 1.014 136 S HN 0.487 nan 8.310 nan 0.000 0.522 137 V N 2.324 122.110 119.914 -0.214 0.000 2.453 137 V HA 0.081 4.201 4.120 -0.000 0.000 0.247 137 V C 0.665 176.518 176.094 -0.401 0.000 1.048 137 V CA 1.524 63.607 62.300 -0.361 0.000 1.049 137 V CB -0.721 30.789 31.823 -0.522 0.000 0.672 137 V HN 0.861 nan 8.190 nan 0.000 0.457 138 Q N -0.498 119.048 119.800 -0.424 0.000 2.518 138 Q HA 0.253 4.593 4.340 -0.000 0.000 0.254 138 Q C -0.953 174.787 176.000 -0.433 0.000 0.962 138 Q CA -0.362 55.194 55.803 -0.413 0.000 0.982 138 Q CB 0.778 29.092 28.738 -0.706 0.000 1.516 138 Q HN 0.325 nan 8.270 nan 0.000 0.426 139 N N 2.743 121.088 118.700 -0.591 0.000 2.475 139 N HA 0.109 4.849 4.740 -0.000 0.000 0.267 139 N C -0.889 174.293 175.510 -0.546 0.000 1.169 139 N CA 0.533 53.093 53.050 -0.818 0.000 0.947 139 N CB 0.444 37.822 38.487 -1.848 0.000 1.061 139 N HN 0.679 nan 8.380 nan 0.000 0.466 140 E N 1.629 121.629 120.200 -0.333 0.000 2.160 140 E HA -0.189 4.161 4.350 -0.000 0.000 0.180 140 E C -1.720 174.987 176.600 0.178 0.000 1.452 140 E CA -0.030 56.375 56.400 0.007 0.000 0.683 140 E CB -0.530 29.332 29.700 0.270 0.000 1.072 140 E HN 0.673 nan 8.360 nan 0.000 0.332 141 P HA -0.159 nan 4.420 nan 0.000 0.225 141 P C 0.628 178.100 177.300 0.286 0.000 1.148 141 P CA 1.375 64.591 63.100 0.193 0.000 0.779 141 P CB 0.114 31.867 31.700 0.087 0.000 0.780 142 D N -3.127 117.444 120.400 0.284 0.000 2.368 142 D HA -0.029 4.610 4.640 -0.000 0.000 0.218 142 D C -0.212 176.310 176.300 0.371 0.000 1.112 142 D CA -0.537 53.728 54.000 0.442 0.000 0.834 142 D CB -0.754 40.308 40.800 0.437 0.000 0.953 142 D HN 0.147 nan 8.370 nan 0.000 0.505 143 Y N 0.639 120.795 120.300 -0.240 0.000 2.634 143 Y HA 0.507 5.056 4.550 -0.000 0.000 0.300 143 Y C -0.177 175.026 175.900 -1.162 0.000 0.977 143 Y CA -0.762 56.950 58.100 -0.647 0.000 1.134 143 Y CB 0.849 38.890 38.460 -0.698 0.000 1.161 143 Y HN 0.058 nan 8.280 nan 0.000 0.623 144 A N 0.148 121.561 122.820 -2.345 0.000 2.708 144 A HA 0.250 4.570 4.320 -0.000 0.000 0.293 144 A C 0.656 176.972 177.584 -2.114 0.000 1.303 144 A CA -0.186 50.424 52.037 -2.379 0.000 0.949 144 A CB -0.802 17.211 19.000 -1.644 0.000 1.121 144 A HN 0.839 nan 8.150 nan 0.000 0.542 145 H N 0.245 118.451 119.070 -1.440 0.000 2.387 145 H HA -0.092 4.464 4.556 -0.000 0.000 0.299 145 H C 1.032 176.024 175.328 -0.560 0.000 1.099 145 H CA 1.838 57.500 56.048 -0.644 0.000 1.315 145 H CB 0.358 29.814 29.762 -0.511 0.000 1.380 145 H HN 0.394 nan 8.280 nan 0.000 0.513 146 E N -0.585 119.198 120.200 -0.694 0.000 2.465 146 E HA 0.071 4.421 4.350 -0.000 0.000 0.195 146 E C -0.222 176.424 176.600 0.077 0.000 1.028 146 E CA -0.019 56.221 56.400 -0.267 0.000 0.899 146 E CB 0.167 29.791 29.700 -0.127 0.000 1.032 146 E HN 0.634 nan 8.360 nan 0.000 0.468 147 W N -0.838 120.445 121.300 -0.028 0.000 4.447 147 W HA 0.436 5.096 4.660 -0.000 0.000 0.459 147 W C -0.547 175.946 176.519 -0.044 0.000 3.345 147 W CA -0.515 56.865 57.345 0.059 0.000 1.140 147 W CB -0.006 29.583 29.460 0.215 0.000 2.114 147 W HN -0.392 nan 8.180 nan 0.000 0.402 148 T N 1.119 115.875 114.554 0.337 0.000 2.815 148 T HA 0.297 4.647 4.350 -0.000 0.000 0.289 148 T C -1.516 173.322 174.700 0.231 0.000 1.000 148 T CA -0.239 61.987 62.100 0.209 0.000 0.958 148 T CB 0.385 69.379 68.868 0.211 0.000 0.944 148 T HN 0.220 nan 8.240 nan 0.000 0.442 149 W N 2.488 123.895 121.300 0.178 0.000 2.218 149 W HA 0.526 5.186 4.660 -0.000 0.000 0.326 149 W C -0.737 175.889 176.519 0.178 0.000 1.276 149 W CA -0.396 57.073 57.345 0.206 0.000 1.210 149 W CB 0.652 30.238 29.460 0.211 0.000 1.143 149 W HN 0.573 nan 8.180 nan 0.000 0.563 150 W N 1.956 123.427 121.300 0.284 0.000 2.839 150 W HA 0.422 5.081 4.660 -0.000 0.000 0.334 150 W C 0.109 176.735 176.519 0.178 0.000 1.064 150 W CA -1.382 56.057 57.345 0.156 0.000 1.236 150 W CB 0.759 30.246 29.460 0.045 0.000 1.405 150 W HN 0.214 nan 8.180 nan 0.000 0.478 151 T N -0.408 114.348 114.554 0.336 0.000 2.828 151 T HA 0.223 4.573 4.350 -0.000 0.000 0.290 151 T C -1.781 173.058 174.700 0.233 0.000 1.019 151 T CA -1.211 61.033 62.100 0.240 0.000 1.031 151 T CB 1.330 70.290 68.868 0.154 0.000 1.001 151 T HN 0.114 nan 8.240 nan 0.000 0.531 152 P HA -0.112 nan 4.420 nan 0.000 0.216 152 P C 1.816 179.202 177.300 0.142 0.000 1.150 152 P CA 0.990 64.177 63.100 0.144 0.000 0.843 152 P CB 0.050 31.818 31.700 0.114 0.000 0.787 153 Q N -0.468 119.410 119.800 0.130 0.000 2.172 153 Q HA -0.120 4.220 4.340 -0.000 0.000 0.200 153 Q C 2.006 178.088 176.000 0.137 0.000 0.964 153 Q CA 1.286 57.155 55.803 0.110 0.000 0.855 153 Q CB -0.403 28.380 28.738 0.076 0.000 0.918 153 Q HN 0.475 nan 8.270 nan 0.000 0.444 154 E N 0.251 120.566 120.200 0.191 0.000 2.046 154 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 154 E C 2.030 178.937 176.600 0.510 0.000 0.982 154 E CA 0.462 57.037 56.400 0.292 0.000 0.800 154 E CB 0.081 29.955 29.700 0.289 0.000 0.756 154 E HN 0.190 nan 8.360 nan 0.000 0.449 155 I N 1.039 121.870 120.570 0.435 0.000 2.163 155 I HA -0.245 3.925 4.170 -0.000 0.000 0.243 155 I C 2.520 178.780 176.117 0.239 0.000 1.085 155 I CA 0.960 62.408 61.300 0.247 0.000 1.347 155 I CB -0.781 37.256 38.000 0.062 0.000 1.044 155 I HN 0.217 nan 8.210 nan 0.000 0.408 156 L N 1.227 122.567 121.223 0.194 0.000 2.012 156 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 156 L C 2.807 179.782 176.870 0.175 0.000 1.073 156 L CA 1.905 56.835 54.840 0.150 0.000 0.748 156 L CB -0.785 41.339 42.059 0.108 0.000 0.891 156 L HN 0.141 nan 8.230 nan 0.000 0.431 157 R N -1.490 119.138 120.500 0.212 0.000 2.081 157 R HA -0.247 4.093 4.340 -0.000 0.000 0.235 157 R C 2.404 178.887 176.300 0.306 0.000 1.131 157 R CA 2.025 58.242 56.100 0.195 0.000 0.960 157 R CB -0.644 29.728 30.300 0.120 0.000 0.856 157 R HN 0.446 nan 8.270 nan 0.000 0.436 158 F N 0.804 120.958 119.950 0.341 0.000 2.134 158 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 158 F C 2.144 178.030 175.800 0.144 0.000 1.097 158 F CA 1.375 59.560 58.000 0.308 0.000 1.264 158 F CB -0.013 39.141 39.000 0.256 0.000 1.001 158 F HN 0.005 nan 8.300 nan 0.000 0.479 159 M N 0.111 119.867 119.600 0.260 0.000 2.159 159 M HA -0.156 4.324 4.480 -0.000 0.000 0.263 159 M C 2.200 178.506 176.300 0.010 0.000 1.063 159 M CA 1.560 56.926 55.300 0.111 0.000 1.110 159 M CB -1.244 31.422 32.600 0.109 0.000 1.374 159 M HN 0.160 nan 8.290 nan 0.000 0.411 160 R N -0.072 120.445 120.500 0.028 0.000 2.062 160 R HA -0.117 4.222 4.340 -0.000 0.000 0.231 160 R C 2.035 178.309 176.300 -0.043 0.000 1.136 160 R CA 1.431 57.530 56.100 -0.002 0.000 0.948 160 R CB -0.125 30.185 30.300 0.018 0.000 0.845 160 R HN 0.515 nan 8.270 nan 0.000 0.430 161 E N -0.930 119.234 120.200 -0.059 0.000 2.251 161 E HA 0.027 4.377 4.350 -0.000 0.000 0.194 161 E C 0.956 177.465 176.600 -0.151 0.000 0.964 161 E CA 0.626 56.984 56.400 -0.070 0.000 0.868 161 E CB 0.351 30.040 29.700 -0.018 0.000 0.828 161 E HN 0.366 nan 8.360 nan 0.000 0.481 162 N N 0.279 118.771 118.700 -0.347 0.000 2.445 162 N HA 0.107 4.847 4.740 -0.000 0.000 0.204 162 N C 1.527 176.701 175.510 -0.561 0.000 1.098 162 N CA 0.574 53.308 53.050 -0.527 0.000 0.859 162 N CB 0.322 38.289 38.487 -0.866 0.000 1.249 162 N HN -0.007 nan 8.380 nan 0.000 0.462 163 A N 0.882 123.353 122.820 -0.582 0.000 1.972 163 A HA 0.007 4.326 4.320 -0.000 0.000 0.219 163 A C 2.246 179.754 177.584 -0.126 0.000 1.169 163 A CA 1.753 53.644 52.037 -0.244 0.000 0.635 163 A CB -1.319 17.647 19.000 -0.055 0.000 0.810 163 A HN 0.342 nan 8.150 nan 0.000 0.446 164 G N -0.040 108.687 108.800 -0.122 0.000 2.501 164 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.220 164 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.220 164 G C 1.755 176.615 174.900 -0.067 0.000 1.114 164 G CA 1.544 46.597 45.100 -0.078 0.000 0.757 164 G HN 0.888 nan 8.290 nan 0.000 0.559 165 S N -0.350 115.303 115.700 -0.079 0.000 2.522 165 S HA 0.209 4.679 4.470 -0.000 0.000 0.227 165 S C 0.940 175.521 174.600 -0.032 0.000 0.986 165 S CA -0.355 57.816 58.200 -0.048 0.000 0.929 165 S CB -0.145 63.029 63.200 -0.043 0.000 0.769 165 S HN 0.226 nan 8.310 nan 0.000 0.529 166 I N 3.116 123.664 120.570 -0.036 0.000 2.396 166 I HA 0.182 4.352 4.170 -0.000 0.000 0.289 166 I C 0.460 176.557 176.117 -0.033 0.000 1.056 166 I CA -0.443 60.843 61.300 -0.022 0.000 1.365 166 I CB 0.476 38.470 38.000 -0.010 0.000 1.407 166 I HN 0.066 nan 8.210 nan 0.000 0.509 167 N N 6.028 124.711 118.700 -0.029 0.000 3.259 167 N HA 0.441 5.180 4.740 -0.000 0.000 0.308 167 N C -0.737 174.743 175.510 -0.049 0.000 1.334 167 N CA 0.012 53.040 53.050 -0.037 0.000 1.202 167 N CB -0.001 38.469 38.487 -0.028 0.000 1.485 167 N HN 0.756 nan 8.380 nan 0.000 0.549 168 A N 0.243 123.026 122.820 -0.060 0.000 2.566 168 A HA 0.484 4.804 4.320 -0.000 0.000 0.290 168 A C -0.731 176.791 177.584 -0.103 0.000 1.071 168 A CA -0.881 51.107 52.037 -0.081 0.000 0.658 168 A CB 0.911 19.878 19.000 -0.055 0.000 1.285 168 A HN 0.335 nan 8.150 nan 0.000 0.427 169 R N -0.011 120.396 120.500 -0.154 0.000 2.623 169 R HA 0.392 4.732 4.340 -0.000 0.000 0.271 169 R C -0.771 175.445 176.300 -0.141 0.000 1.043 169 R CA -0.035 55.958 56.100 -0.179 0.000 1.083 169 R CB 0.524 30.656 30.300 -0.280 0.000 0.974 169 R HN 0.391 nan 8.270 nan 0.000 0.436 170 V N 5.495 125.330 119.914 -0.131 0.000 2.398 170 V HA 0.328 4.448 4.120 -0.000 0.000 0.286 170 V C 0.318 176.319 176.094 -0.155 0.000 1.026 170 V CA -0.546 61.691 62.300 -0.104 0.000 0.868 170 V CB 1.539 33.331 31.823 -0.051 0.000 0.982 170 V HN 0.576 nan 8.190 nan 0.000 0.443 171 I N 4.265 124.738 120.570 -0.162 0.000 2.359 171 I HA 0.793 4.963 4.170 -0.000 0.000 0.294 171 I C 0.284 176.314 176.117 -0.146 0.000 0.987 171 I CA -0.083 61.094 61.300 -0.205 0.000 1.225 171 I CB 1.630 39.504 38.000 -0.209 0.000 1.366 171 I HN 0.755 nan 8.210 nan 0.000 0.466 172 A N 7.967 130.708 122.820 -0.133 0.000 2.609 172 A HA 0.758 5.077 4.320 -0.000 0.000 0.291 172 A C -2.574 174.959 177.584 -0.085 0.000 1.096 172 A CA -0.893 51.069 52.037 -0.125 0.000 0.684 172 A CB 1.808 20.749 19.000 -0.098 0.000 1.282 172 A HN 0.489 nan 8.150 nan 0.000 0.412 173 P HA 0.186 nan 4.420 nan 0.000 0.274 173 P C -0.393 176.788 177.300 -0.197 0.000 1.352 173 P CA 0.215 63.226 63.100 -0.148 0.000 0.947 173 P CB 0.289 31.938 31.700 -0.086 0.000 1.437 174 E N -0.262 119.815 120.200 -0.206 0.000 2.297 174 E HA -0.164 4.186 4.350 -0.000 0.000 0.228 174 E C -0.078 176.273 176.600 -0.415 0.000 1.213 174 E CA 0.218 56.399 56.400 -0.364 0.000 0.712 174 E CB -2.126 27.335 29.700 -0.397 0.000 1.202 174 E HN 0.251 nan 8.360 nan 0.000 0.376 175 S N -0.270 115.300 115.700 -0.216 0.000 2.558 175 S HA 0.057 4.527 4.470 -0.000 0.000 0.291 175 S C 1.106 175.610 174.600 -0.160 0.000 1.306 175 S CA 0.382 58.523 58.200 -0.099 0.000 1.056 175 S CB 0.286 63.460 63.200 -0.043 0.000 0.836 175 S HN 0.409 nan 8.310 nan 0.000 0.504 176 F N 2.644 122.537 119.950 -0.095 0.000 2.333 176 F HA 0.072 4.599 4.527 -0.000 0.000 0.300 176 F C 1.763 177.594 175.800 0.052 0.000 1.083 176 F CA 1.301 59.301 58.000 -0.000 0.000 1.395 176 F CB -0.094 38.895 39.000 -0.018 0.000 1.056 176 F HN 0.667 nan 8.300 nan 0.000 0.529 177 Q N -1.274 118.117 119.800 -0.682 0.000 2.057 177 Q HA 0.061 4.401 4.340 -0.000 0.000 0.216 177 Q C -0.456 175.388 176.000 -0.260 0.000 0.788 177 Q CA -0.478 54.942 55.803 -0.639 0.000 1.053 177 Q CB 0.023 27.986 28.738 -1.291 0.000 1.210 177 Q HN 0.325 nan 8.270 nan 0.000 0.455 178 Y N 0.091 120.191 120.300 -0.334 0.000 3.389 178 Y HA -0.265 4.285 4.550 -0.000 0.000 0.213 178 Y C -1.319 174.418 175.900 -0.272 0.000 1.272 178 Y CA 0.489 58.431 58.100 -0.264 0.000 1.444 178 Y CB -1.674 36.654 38.460 -0.220 0.000 1.445 178 Y HN 0.278 nan 8.280 nan 0.000 0.583 179 L N 2.195 123.337 121.223 -0.134 0.000 2.456 179 L HA 0.028 4.367 4.340 -0.000 0.000 0.277 179 L C 1.597 178.368 176.870 -0.165 0.000 1.124 179 L CA -0.255 54.493 54.840 -0.153 0.000 0.880 179 L CB 0.527 42.536 42.059 -0.084 0.000 1.192 179 L HN 0.002 nan 8.230 nan 0.000 0.463 180 K N 2.369 122.600 120.400 -0.282 0.000 2.283 180 K HA -0.115 4.205 4.320 -0.000 0.000 0.202 180 K C 1.550 178.111 176.600 -0.065 0.000 1.048 180 K CA 0.708 56.806 56.287 -0.316 0.000 0.948 180 K CB -0.326 31.891 32.500 -0.471 0.000 0.742 180 K HN 0.697 nan 8.250 nan 0.000 0.458 181 N N 1.410 120.095 118.700 -0.026 0.000 2.364 181 N HA -0.171 4.569 4.740 -0.000 0.000 0.183 181 N C 1.610 177.157 175.510 0.062 0.000 1.022 181 N CA 0.842 53.911 53.050 0.033 0.000 0.883 181 N CB -0.463 38.049 38.487 0.041 0.000 0.965 181 N HN 0.108 nan 8.380 nan 0.000 0.438 182 L N 0.769 122.027 121.223 0.058 0.000 2.179 182 L HA 0.092 4.432 4.340 -0.000 0.000 0.208 182 L C 2.119 179.040 176.870 0.085 0.000 1.096 182 L CA 1.442 56.330 54.840 0.079 0.000 0.779 182 L CB -0.497 41.607 42.059 0.075 0.000 0.922 182 L HN 0.413 nan 8.230 nan 0.000 0.443 183 S N -3.246 112.518 115.700 0.107 0.000 2.497 183 S HA 0.031 4.501 4.470 -0.000 0.000 0.218 183 S C 1.524 176.245 174.600 0.202 0.000 1.023 183 S CA 0.073 58.374 58.200 0.168 0.000 0.913 183 S CB -0.311 63.045 63.200 0.260 0.000 0.800 183 S HN 0.286 nan 8.310 nan 0.000 0.505 184 D N 3.440 123.961 120.400 0.202 0.000 2.133 184 D HA -0.037 4.602 4.640 -0.000 0.000 0.195 184 D C -0.789 175.575 176.300 0.106 0.000 0.997 184 D CA 1.314 55.419 54.000 0.174 0.000 0.840 184 D CB -1.681 39.202 40.800 0.137 0.000 0.947 184 D HN 0.363 nan 8.370 nan 0.000 0.452 185 P HA -0.048 nan 4.420 nan 0.000 0.218 185 P C 1.698 179.036 177.300 0.063 0.000 1.149 185 P CA 0.736 63.878 63.100 0.071 0.000 0.817 185 P CB 0.044 31.789 31.700 0.075 0.000 0.785 186 I N -1.344 119.271 120.570 0.074 0.000 2.202 186 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 186 I C 2.243 178.387 176.117 0.044 0.000 1.091 186 I CA 1.335 62.672 61.300 0.061 0.000 1.368 186 I CB -0.687 37.355 38.000 0.069 0.000 1.058 186 I HN -0.125 nan 8.210 nan 0.000 0.410 187 L N 0.545 121.800 121.223 0.053 0.000 2.191 187 L HA -0.186 4.153 4.340 -0.000 0.000 0.212 187 L C 1.779 178.644 176.870 -0.009 0.000 1.103 187 L CA 1.060 55.906 54.840 0.010 0.000 0.769 187 L CB -0.525 41.527 42.059 -0.011 0.000 0.908 187 L HN 0.347 nan 8.230 nan 0.000 0.438 188 N N -0.706 118.002 118.700 0.013 0.000 2.336 188 N HA -0.024 4.716 4.740 -0.000 0.000 0.189 188 N C -0.238 175.275 175.510 0.004 0.000 1.113 188 N CA 0.405 53.458 53.050 0.005 0.000 0.858 188 N CB 0.181 38.679 38.487 0.019 0.000 0.970 188 N HN 0.274 nan 8.380 nan 0.000 0.471 189 D N -0.061 120.344 120.400 0.009 0.000 2.441 189 D HA 0.266 4.906 4.640 -0.000 0.000 0.231 189 D C -1.843 174.456 176.300 -0.002 0.000 1.073 189 D CA -2.113 51.892 54.000 0.007 0.000 0.850 189 D CB 2.016 42.827 40.800 0.019 0.000 1.062 189 D HN -0.148 nan 8.370 nan 0.000 0.524 190 P HA -0.180 nan 4.420 nan 0.000 0.216 190 P C 1.123 178.414 177.300 -0.015 0.000 1.150 190 P CA 0.800 63.889 63.100 -0.018 0.000 0.837 190 P CB 0.298 31.986 31.700 -0.020 0.000 0.786 191 Q N -0.008 119.786 119.800 -0.010 0.000 2.079 191 Q HA -0.072 4.268 4.340 -0.000 0.000 0.200 191 Q C 2.053 178.048 176.000 -0.009 0.000 0.974 191 Q CA 1.959 57.755 55.803 -0.012 0.000 0.840 191 Q CB -1.323 27.408 28.738 -0.010 0.000 0.898 191 Q HN 0.092 nan 8.270 nan 0.000 0.430 192 A N 0.120 122.941 122.820 0.003 0.000 1.902 192 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 192 A C 2.000 179.587 177.584 0.005 0.000 1.181 192 A CA 1.462 53.507 52.037 0.012 0.000 0.623 192 A CB -0.856 18.164 19.000 0.033 0.000 0.818 192 A HN 0.462 nan 8.150 nan 0.000 0.443 193 L N -0.146 121.076 121.223 -0.000 0.000 2.083 193 L HA -0.064 4.276 4.340 -0.000 0.000 0.209 193 L C 2.622 179.481 176.870 -0.019 0.000 1.083 193 L CA 2.112 56.947 54.840 -0.008 0.000 0.752 193 L CB -0.738 41.309 42.059 -0.021 0.000 0.899 193 L HN 0.340 nan 8.230 nan 0.000 0.433 194 A N -0.674 122.132 122.820 -0.024 0.000 2.019 194 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 194 A C 1.817 179.382 177.584 -0.033 0.000 1.164 194 A CA 1.745 53.764 52.037 -0.030 0.000 0.644 194 A CB -0.640 18.342 19.000 -0.029 0.000 0.805 194 A HN 0.625 nan 8.150 nan 0.000 0.449 195 N N -1.150 117.533 118.700 -0.029 0.000 2.336 195 N HA 0.133 4.873 4.740 -0.000 0.000 0.189 195 N C 0.152 175.643 175.510 -0.032 0.000 1.113 195 N CA 0.150 53.180 53.050 -0.034 0.000 0.858 195 N CB 0.145 38.609 38.487 -0.038 0.000 0.970 195 N HN 0.597 nan 8.380 nan 0.000 0.471 196 M N 0.705 120.288 119.600 -0.027 0.000 2.238 196 M HA 0.154 4.634 4.480 -0.000 0.000 0.350 196 M C -0.266 176.002 176.300 -0.053 0.000 1.138 196 M CA -0.191 55.088 55.300 -0.035 0.000 1.040 196 M CB 1.170 33.765 32.600 -0.008 0.000 1.639 196 M HN -0.116 nan 8.290 nan 0.000 0.451 197 D N 4.434 124.778 120.400 -0.093 0.000 2.394 197 D HA 0.268 4.908 4.640 -0.000 0.000 0.226 197 D C -0.090 176.122 176.300 -0.147 0.000 0.990 197 D CA 0.946 54.878 54.000 -0.114 0.000 0.902 197 D CB 0.955 41.664 40.800 -0.152 0.000 1.038 197 D HN 0.481 nan 8.370 nan 0.000 0.499 198 I N 1.492 121.923 120.570 -0.231 0.000 2.499 198 I HA 0.207 4.377 4.170 -0.000 0.000 0.288 198 I C -0.763 175.219 176.117 -0.224 0.000 1.048 198 I CA -0.647 60.439 61.300 -0.357 0.000 1.062 198 I CB 3.201 40.715 38.000 -0.810 0.000 1.238 198 I HN -0.211 nan 8.210 nan 0.000 0.426 199 L N 6.180 127.331 121.223 -0.120 0.000 2.283 199 L HA 0.592 4.932 4.340 -0.000 0.000 0.287 199 L C 0.416 177.216 176.870 -0.116 0.000 1.073 199 L CA 0.025 54.820 54.840 -0.075 0.000 0.822 199 L CB 0.395 42.429 42.059 -0.041 0.000 1.186 199 L HN 0.738 nan 8.230 nan 0.000 0.436 200 G N 2.302 111.033 108.800 -0.115 0.000 2.389 200 G HA2 0.561 4.520 3.960 -0.000 0.000 0.328 200 G HA3 0.561 4.520 3.960 -0.000 0.000 0.328 200 G C -0.990 173.834 174.900 -0.126 0.000 1.133 200 G CA -0.249 44.792 45.100 -0.099 0.000 0.891 200 G HN 0.473 nan 8.290 nan 0.000 0.485 201 T N -0.535 113.902 114.554 -0.196 0.000 2.868 201 T HA 0.532 4.882 4.350 -0.000 0.000 0.306 201 T C -0.812 173.763 174.700 -0.209 0.000 1.224 201 T CA -0.630 61.295 62.100 -0.290 0.000 1.012 201 T CB 1.029 69.589 68.868 -0.512 0.000 1.221 201 T HN 0.605 nan 8.240 nan 0.000 0.499 202 H N 1.193 120.059 119.070 -0.339 0.000 2.570 202 H HA 0.579 5.135 4.556 -0.000 0.000 0.342 202 H C 0.062 175.095 175.328 -0.491 0.000 1.245 202 H CA -1.055 54.736 56.048 -0.427 0.000 1.318 202 H CB 1.308 30.938 29.762 -0.220 0.000 1.694 202 H HN 0.248 nan 8.280 nan 0.000 0.592 203 L N 1.537 122.475 121.223 -0.475 0.000 3.288 203 L HA 0.181 4.521 4.340 -0.000 0.000 0.293 203 L C -0.905 175.789 176.870 -0.294 0.000 1.294 203 L CA -0.279 54.325 54.840 -0.392 0.000 1.006 203 L CB 0.072 41.858 42.059 -0.455 0.000 1.407 203 L HN 0.512 nan 8.230 nan 0.000 0.592 204 Y N 0.861 121.059 120.300 -0.170 0.000 2.587 204 Y HA 0.307 4.857 4.550 -0.000 0.000 0.344 204 Y C 1.609 177.468 175.900 -0.069 0.000 1.061 204 Y CA 0.855 58.865 58.100 -0.150 0.000 1.370 204 Y CB 0.438 38.805 38.460 -0.155 0.000 1.163 204 Y HN 0.372 nan 8.280 nan 0.000 0.527 205 G N 2.195 111.077 108.800 0.136 0.000 2.184 205 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.264 205 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.264 205 G C 0.233 175.199 174.900 0.111 0.000 0.975 205 G CA 0.246 45.424 45.100 0.129 0.000 0.642 205 G HN 0.584 nan 8.290 nan 0.000 0.536 206 T N 2.735 117.356 114.554 0.111 0.000 2.799 206 T HA 0.430 4.780 4.350 -0.000 0.000 0.296 206 T C 0.492 175.361 174.700 0.282 0.000 0.947 206 T CA -0.026 62.174 62.100 0.167 0.000 1.141 206 T CB 1.267 70.239 68.868 0.173 0.000 0.891 206 T HN 0.294 nan 8.240 nan 0.000 0.533 207 Q N 2.313 122.221 119.800 0.179 0.000 2.340 207 Q HA 0.175 4.514 4.340 -0.000 0.000 0.249 207 Q C 1.564 177.562 176.000 -0.004 0.000 0.957 207 Q CA -0.323 55.534 55.803 0.090 0.000 0.882 207 Q CB 0.793 29.560 28.738 0.047 0.000 1.235 207 Q HN 0.450 nan 8.270 nan 0.000 0.439 208 V N 1.668 121.400 119.914 -0.303 0.000 2.469 208 V HA -0.279 3.841 4.120 -0.000 0.000 0.251 208 V C 2.142 178.057 176.094 -0.299 0.000 1.064 208 V CA 2.266 64.115 62.300 -0.751 0.000 1.066 208 V CB -0.844 30.575 31.823 -0.673 0.000 0.667 208 V HN 0.883 nan 8.190 nan 0.000 0.461 209 S N -0.291 115.343 115.700 -0.110 0.000 2.469 209 S HA -0.207 4.262 4.470 -0.000 0.000 0.238 209 S C 1.619 176.238 174.600 0.032 0.000 0.998 209 S CA 1.005 59.189 58.200 -0.027 0.000 0.957 209 S CB -0.266 62.926 63.200 -0.014 0.000 0.764 209 S HN 0.626 nan 8.310 nan 0.000 0.514 210 Q N -0.507 119.350 119.800 0.095 0.000 2.282 210 Q HA 0.329 4.669 4.340 -0.000 0.000 0.206 210 Q C 0.705 176.871 176.000 0.276 0.000 0.878 210 Q CA -0.003 55.866 55.803 0.110 0.000 0.944 210 Q CB -0.345 28.438 28.738 0.076 0.000 1.100 210 Q HN 0.555 nan 8.270 nan 0.000 0.509 211 F N 1.336 121.328 119.950 0.070 0.000 2.186 211 F HA 0.053 4.580 4.527 -0.000 0.000 0.299 211 F C -1.064 174.806 175.800 0.117 0.000 1.090 211 F CA -0.671 57.441 58.000 0.188 0.000 1.307 211 F CB -1.740 37.342 39.000 0.136 0.000 1.019 211 F HN -0.005 nan 8.300 nan 0.000 0.489 212 P HA -0.034 nan 4.420 nan 0.000 0.272 212 P C -0.964 176.396 177.300 0.100 0.000 1.223 212 P CA 0.331 63.507 63.100 0.127 0.000 0.784 212 P CB 0.370 32.125 31.700 0.092 0.000 0.923 213 Y N 3.268 123.545 120.300 -0.037 0.000 2.563 213 Y HA 0.307 4.857 4.550 -0.000 0.000 0.351 213 Y C -2.183 173.734 175.900 0.028 0.000 1.087 213 Y CA -3.217 54.842 58.100 -0.068 0.000 1.272 213 Y CB 0.434 38.836 38.460 -0.097 0.000 1.095 213 Y HN 0.304 nan 8.280 nan 0.000 0.620 214 P HA -0.209 nan 4.420 nan 0.000 0.216 214 P C 1.831 179.118 177.300 -0.022 0.000 1.153 214 P CA 1.162 64.309 63.100 0.078 0.000 0.858 214 P CB 0.467 32.209 31.700 0.069 0.000 0.789 215 L N -1.704 119.485 121.223 -0.056 0.000 2.083 215 L HA -0.125 4.214 4.340 -0.000 0.000 0.209 215 L C 2.194 178.844 176.870 -0.366 0.000 1.083 215 L CA 1.667 56.391 54.840 -0.194 0.000 0.752 215 L CB -1.287 40.705 42.059 -0.111 0.000 0.899 215 L HN -0.128 nan 8.230 nan 0.000 0.433 216 F N 0.060 119.515 119.950 -0.826 0.000 2.186 216 F HA -0.172 4.354 4.527 -0.000 0.000 0.299 216 F C 2.273 177.912 175.800 -0.268 0.000 1.090 216 F CA 1.493 59.144 58.000 -0.582 0.000 1.307 216 F CB -0.195 38.438 39.000 -0.613 0.000 1.019 216 F HN -0.015 nan 8.300 nan 0.000 0.489 217 K N 0.087 120.405 120.400 -0.137 0.000 2.097 217 K HA -0.242 4.078 4.320 -0.000 0.000 0.206 217 K C 2.109 178.588 176.600 -0.201 0.000 1.049 217 K CA 1.574 57.776 56.287 -0.143 0.000 0.933 217 K CB -0.527 31.958 32.500 -0.026 0.000 0.717 217 K HN 0.477 nan 8.250 nan 0.000 0.442 218 Q N 0.953 120.644 119.800 -0.181 0.000 2.083 218 Q HA -0.095 4.244 4.340 -0.000 0.000 0.198 218 Q C 1.273 177.160 176.000 -0.188 0.000 0.969 218 Q CA 1.328 57.041 55.803 -0.149 0.000 0.838 218 Q CB 0.336 29.010 28.738 -0.105 0.000 0.900 218 Q HN 0.149 nan 8.270 nan 0.000 0.436 219 K N -1.465 118.781 120.400 -0.256 0.000 2.380 219 K HA 0.164 4.484 4.320 -0.000 0.000 0.198 219 K C 1.210 177.609 176.600 -0.336 0.000 1.070 219 K CA 0.480 56.624 56.287 -0.238 0.000 1.040 219 K CB 1.000 33.397 32.500 -0.171 0.000 0.903 219 K HN 0.139 nan 8.250 nan 0.000 0.549 220 G N 1.495 109.930 108.800 -0.609 0.000 3.314 220 G HA2 0.190 4.149 3.960 -0.000 0.000 0.238 220 G HA3 0.190 4.149 3.960 -0.000 0.000 0.238 220 G C 0.387 174.927 174.900 -0.600 0.000 1.184 220 G CA -0.185 44.395 45.100 -0.866 0.000 0.806 220 G HN 0.197 nan 8.290 nan 0.000 0.536 221 A N -0.384 122.220 122.820 -0.360 0.000 2.565 221 A HA 0.473 4.792 4.320 -0.000 0.000 0.237 221 A C 1.762 179.258 177.584 -0.146 0.000 1.053 221 A CA 0.962 52.869 52.037 -0.216 0.000 0.755 221 A CB -0.165 18.749 19.000 -0.144 0.000 0.980 221 A HN 1.662 nan 8.150 nan 0.000 0.506 222 G N 1.287 110.036 108.800 -0.086 0.000 2.184 222 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.264 222 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.264 222 G C 0.213 175.105 174.900 -0.013 0.000 0.975 222 G CA 0.757 45.834 45.100 -0.037 0.000 0.642 222 G HN 0.768 nan 8.290 nan 0.000 0.536 223 K N 0.619 121.012 120.400 -0.011 0.000 2.156 223 K HA 0.614 4.934 4.320 -0.000 0.000 0.250 223 K C -0.519 176.214 176.600 0.222 0.000 0.955 223 K CA -0.867 55.468 56.287 0.081 0.000 0.855 223 K CB 1.305 33.872 32.500 0.111 0.000 1.101 223 K HN 0.110 nan 8.250 nan 0.000 0.434 224 D N 0.613 121.116 120.400 0.171 0.000 2.294 224 D HA 0.374 5.014 4.640 -0.000 0.000 0.250 224 D C -0.889 175.508 176.300 0.162 0.000 1.058 224 D CA -0.401 53.721 54.000 0.203 0.000 0.950 224 D CB 0.821 41.685 40.800 0.106 0.000 1.158 224 D HN 0.084 nan 8.370 nan 0.000 0.453 225 L N 2.788 124.138 121.223 0.212 0.000 2.372 225 L HA 0.494 4.834 4.340 -0.000 0.000 0.273 225 L C -2.043 175.078 176.870 0.417 0.000 0.989 225 L CA -0.472 54.372 54.840 0.007 0.000 0.841 225 L CB 0.703 42.539 42.059 -0.372 0.000 1.225 225 L HN 0.290 nan 8.230 nan 0.000 0.414 226 W N 5.692 126.971 121.300 -0.035 0.000 2.819 226 W HA 0.544 5.204 4.660 -0.000 0.000 0.337 226 W C -0.322 176.017 176.519 -0.300 0.000 1.077 226 W CA -1.130 56.142 57.345 -0.121 0.000 1.226 226 W CB 1.848 31.146 29.460 -0.270 0.000 1.419 226 W HN 0.230 nan 8.180 nan 0.000 0.502 227 M N 3.706 123.059 119.600 -0.410 0.000 2.111 227 M HA 0.135 4.614 4.480 -0.000 0.000 0.351 227 M C 0.940 176.959 176.300 -0.468 0.000 1.214 227 M CA 0.016 54.807 55.300 -0.848 0.000 1.120 227 M CB 0.239 31.981 32.600 -1.431 0.000 1.443 227 M HN 0.652 nan 8.290 nan 0.000 0.429 228 T N 0.631 115.058 114.554 -0.212 0.000 3.081 228 T HA 0.262 4.612 4.350 -0.000 0.000 0.250 228 T C 0.398 175.046 174.700 -0.088 0.000 1.100 228 T CA 0.046 62.180 62.100 0.057 0.000 1.038 228 T CB 0.500 69.561 68.868 0.321 0.000 0.962 228 T HN 0.702 nan 8.240 nan 0.000 0.516 229 E N -0.361 119.556 120.200 -0.473 0.000 2.481 229 E HA 0.517 4.867 4.350 -0.000 0.000 0.301 229 E C -2.301 173.780 176.600 -0.866 0.000 0.948 229 E CA -0.558 55.449 56.400 -0.654 0.000 0.804 229 E CB 2.442 31.517 29.700 -1.041 0.000 1.265 229 E HN 0.059 nan 8.360 nan 0.000 0.406 230 V N 4.115 123.547 119.914 -0.802 0.000 3.204 230 V HA 0.594 4.714 4.120 -0.000 0.000 0.298 230 V C -1.979 173.510 176.094 -1.008 0.000 1.328 230 V CA -0.614 60.981 62.300 -1.174 0.000 1.035 230 V CB 2.066 33.291 31.823 -0.996 0.000 1.095 230 V HN 0.632 nan 8.190 nan 0.000 0.442 231 Y N 2.956 122.776 120.300 -0.800 0.000 2.524 231 Y HA 0.910 5.460 4.550 -0.000 0.000 0.344 231 Y C -1.277 174.345 175.900 -0.463 0.000 1.012 231 Y CA -2.093 55.359 58.100 -1.079 0.000 1.068 231 Y CB 1.455 39.681 38.460 -0.390 0.000 1.249 231 Y HN 0.690 nan 8.280 nan 0.000 0.468 232 Y N 2.989 123.196 120.300 -0.155 0.000 2.474 232 Y HA 0.388 4.938 4.550 -0.000 0.000 0.326 232 Y C -2.525 173.539 175.900 0.273 0.000 1.160 232 Y CA -2.158 55.928 58.100 -0.023 0.000 1.056 232 Y CB 2.822 41.005 38.460 -0.462 0.000 1.330 232 Y HN 0.484 nan 8.280 nan 0.000 0.447 233 P HA 0.109 nan 4.420 nan 0.000 0.251 233 P C -1.171 175.924 177.300 -0.342 0.000 1.223 233 P CA 0.877 63.356 63.100 -1.034 0.000 0.796 233 P CB 0.496 31.741 31.700 -0.758 0.000 1.068 234 N N -1.752 116.934 118.700 -0.023 0.000 3.116 234 N HA 0.171 4.911 4.740 -0.000 0.000 0.244 234 N C -0.494 174.951 175.510 -0.107 0.000 1.485 234 N CA -0.674 52.396 53.050 0.035 0.000 0.884 234 N CB -0.040 38.421 38.487 -0.043 0.000 1.415 234 N HN -0.247 nan 8.380 nan 0.000 0.524 235 S N -1.971 113.423 115.700 -0.510 0.000 2.562 235 S HA 0.259 4.729 4.470 -0.000 0.000 0.246 235 S C -0.781 173.461 174.600 -0.597 0.000 1.056 235 S CA -0.683 56.791 58.200 -1.210 0.000 1.042 235 S CB -0.833 61.120 63.200 -2.079 0.000 0.822 235 S HN 0.497 nan 8.310 nan 0.000 0.465 236 D N 3.430 123.702 120.400 -0.215 0.000 2.488 236 D HA 0.103 4.743 4.640 -0.000 0.000 0.238 236 D C 0.188 176.504 176.300 0.027 0.000 1.138 236 D CA 0.769 54.727 54.000 -0.071 0.000 0.873 236 D CB 0.667 41.461 40.800 -0.011 0.000 1.183 236 D HN 0.224 nan 8.370 nan 0.000 0.458 237 T N 3.383 117.960 114.554 0.039 0.000 2.902 237 T HA -0.025 4.324 4.350 -0.000 0.000 0.301 237 T C 0.833 175.594 174.700 0.102 0.000 1.012 237 T CA -0.187 61.973 62.100 0.099 0.000 1.151 237 T CB 0.104 69.011 68.868 0.065 0.000 0.946 237 T HN 0.338 nan 8.240 nan 0.000 0.542 238 N N 0.950 119.726 118.700 0.126 0.000 2.725 238 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 238 N C 1.119 176.693 175.510 0.108 0.000 1.103 238 N CA 1.144 54.255 53.050 0.101 0.000 0.707 238 N CB -1.353 37.176 38.487 0.070 0.000 1.043 238 N HN 0.830 nan 8.380 nan 0.000 0.553 239 S N -2.100 113.685 115.700 0.142 0.000 2.524 239 S HA 0.319 4.789 4.470 -0.000 0.000 0.216 239 S C 1.908 176.603 174.600 0.158 0.000 0.987 239 S CA 0.334 58.616 58.200 0.138 0.000 0.909 239 S CB 0.360 63.641 63.200 0.135 0.000 0.781 239 S HN 0.454 nan 8.310 nan 0.000 0.521 240 A N 1.940 124.858 122.820 0.162 0.000 2.070 240 A HA -0.056 4.264 4.320 -0.000 0.000 0.220 240 A C 1.594 179.271 177.584 0.155 0.000 1.159 240 A CA 1.518 53.645 52.037 0.150 0.000 0.656 240 A CB -0.426 18.629 19.000 0.092 0.000 0.800 240 A HN 0.456 nan 8.150 nan 0.000 0.453 241 D N -0.758 119.732 120.400 0.151 0.000 2.349 241 D HA 0.090 4.730 4.640 -0.000 0.000 0.214 241 D C 0.268 176.706 176.300 0.229 0.000 1.063 241 D CA -0.008 54.102 54.000 0.183 0.000 0.847 241 D CB 0.002 40.881 40.800 0.131 0.000 0.933 241 D HN 0.372 nan 8.370 nan 0.000 0.513 242 R N 0.599 121.218 120.500 0.197 0.000 2.502 242 R HA 0.051 4.391 4.340 -0.000 0.000 0.292 242 R C -0.103 176.357 176.300 0.267 0.000 0.998 242 R CA 0.312 56.526 56.100 0.190 0.000 1.056 242 R CB 0.782 31.155 30.300 0.122 0.000 0.939 242 R HN 0.131 nan 8.270 nan 0.000 0.411 243 W N 5.516 126.853 121.300 0.061 0.000 2.785 243 W HA 0.282 4.942 4.660 -0.000 0.000 0.333 243 W C -1.815 174.737 176.519 0.054 0.000 1.062 243 W CA -2.107 55.274 57.345 0.061 0.000 1.233 243 W CB 1.930 31.422 29.460 0.054 0.000 1.413 243 W HN 0.526 nan 8.180 nan 0.000 0.489 244 P HA 0.008 nan 4.420 nan 0.000 0.257 244 P C 0.816 177.740 177.300 -0.628 0.000 1.325 244 P CA 0.460 62.981 63.100 -0.965 0.000 0.850 244 P CB 0.152 31.521 31.700 -0.552 0.000 1.324 245 E N 1.472 121.513 120.200 -0.266 0.000 2.097 245 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 245 E C 1.782 178.295 176.600 -0.146 0.000 1.000 245 E CA 1.425 57.739 56.400 -0.142 0.000 0.804 245 E CB -0.262 29.421 29.700 -0.028 0.000 0.740 245 E HN 0.260 nan 8.360 nan 0.000 0.454 246 A N 0.782 123.503 122.820 -0.164 0.000 2.070 246 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 246 A C 2.120 179.638 177.584 -0.111 0.000 1.159 246 A CA 0.713 52.739 52.037 -0.018 0.000 0.656 246 A CB -0.491 18.637 19.000 0.214 0.000 0.800 246 A HN 0.332 nan 8.150 nan 0.000 0.453 247 L N -0.487 120.474 121.223 -0.437 0.000 2.265 247 L HA -0.191 4.149 4.340 -0.000 0.000 0.215 247 L C 1.534 178.385 176.870 -0.031 0.000 1.117 247 L CA 0.999 55.677 54.840 -0.270 0.000 0.782 247 L CB -0.505 41.316 42.059 -0.396 0.000 0.914 247 L HN 0.286 nan 8.230 nan 0.000 0.441 248 D N -0.633 119.779 120.400 0.019 0.000 2.218 248 D HA -0.136 4.504 4.640 -0.000 0.000 0.204 248 D C 2.246 178.744 176.300 0.331 0.000 0.976 248 D CA 0.815 54.923 54.000 0.180 0.000 0.853 248 D CB 0.002 40.922 40.800 0.200 0.000 0.939 248 D HN 0.107 nan 8.370 nan 0.000 0.481 249 V N 1.098 121.194 119.914 0.302 0.000 2.270 249 V HA -0.240 3.879 4.120 -0.000 0.000 0.245 249 V C 2.610 178.859 176.094 0.259 0.000 1.043 249 V CA 1.991 64.513 62.300 0.371 0.000 1.014 249 V CB -0.749 31.266 31.823 0.320 0.000 0.645 249 V HN 0.292 nan 8.190 nan 0.000 0.447 250 S N -0.190 115.649 115.700 0.232 0.000 2.382 250 S HA -0.345 4.125 4.470 -0.000 0.000 0.228 250 S C 1.999 176.752 174.600 0.255 0.000 1.027 250 S CA 1.929 60.314 58.200 0.308 0.000 0.991 250 S CB -0.564 62.827 63.200 0.318 0.000 0.823 250 S HN 0.683 nan 8.310 nan 0.000 0.469 251 Q N 0.390 120.285 119.800 0.158 0.000 2.119 251 Q HA -0.214 4.125 4.340 -0.000 0.000 0.201 251 Q C 2.266 178.318 176.000 0.087 0.000 0.972 251 Q CA 1.361 57.195 55.803 0.052 0.000 0.847 251 Q CB -0.333 28.338 28.738 -0.111 0.000 0.903 251 Q HN 0.834 nan 8.270 nan 0.000 0.433 252 H N 0.046 119.112 119.070 -0.006 0.000 2.389 252 H HA -0.081 4.475 4.556 -0.000 0.000 0.299 252 H C 2.000 177.306 175.328 -0.037 0.000 1.081 252 H CA 1.528 57.531 56.048 -0.075 0.000 1.345 252 H CB 0.137 29.788 29.762 -0.186 0.000 1.393 252 H HN 0.309 nan 8.280 nan 0.000 0.520 253 I N -0.107 120.346 120.570 -0.196 0.000 2.252 253 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 253 I C 2.650 178.571 176.117 -0.327 0.000 1.102 253 I CA 1.413 62.324 61.300 -0.648 0.000 1.385 253 I CB -0.475 36.801 38.000 -1.207 0.000 1.064 253 I HN 0.315 nan 8.210 nan 0.000 0.414 254 H N 1.674 120.657 119.070 -0.145 0.000 2.289 254 H HA -0.211 4.345 4.556 -0.000 0.000 0.296 254 H C 2.100 177.486 175.328 0.096 0.000 1.091 254 H CA 2.309 58.433 56.048 0.126 0.000 1.274 254 H CB -0.021 29.880 29.762 0.233 0.000 1.364 254 H HN 0.212 nan 8.280 nan 0.000 0.490 255 N N 0.389 119.143 118.700 0.090 0.000 2.120 255 N HA -0.128 4.611 4.740 -0.000 0.000 0.188 255 N C 2.091 177.761 175.510 0.266 0.000 1.024 255 N CA 1.272 54.352 53.050 0.050 0.000 0.852 255 N CB -0.760 37.655 38.487 -0.121 0.000 1.003 255 N HN 0.566 nan 8.380 nan 0.000 0.424 256 A N 1.621 124.621 122.820 0.301 0.000 1.908 256 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 256 A C 2.244 180.030 177.584 0.337 0.000 1.181 256 A CA 1.469 53.724 52.037 0.364 0.000 0.627 256 A CB -0.373 18.735 19.000 0.180 0.000 0.818 256 A HN 0.127 nan 8.150 nan 0.000 0.445 257 M N -0.890 118.812 119.600 0.170 0.000 2.099 257 M HA -0.066 4.414 4.480 -0.000 0.000 0.262 257 M C 2.139 178.499 176.300 0.100 0.000 1.067 257 M CA 1.391 56.798 55.300 0.179 0.000 1.124 257 M CB -1.129 31.632 32.600 0.268 0.000 1.353 257 M HN 0.263 nan 8.290 nan 0.000 0.410 258 V N -0.406 119.503 119.914 -0.007 0.000 2.581 258 V HA -0.070 4.050 4.120 -0.000 0.000 0.240 258 V C 2.280 178.380 176.094 0.010 0.000 1.054 258 V CA 1.026 63.290 62.300 -0.059 0.000 1.076 258 V CB -0.297 31.372 31.823 -0.257 0.000 0.748 258 V HN 0.317 nan 8.190 nan 0.000 0.474 259 E N 0.855 121.090 120.200 0.058 0.000 2.122 259 E HA -0.012 4.338 4.350 -0.000 0.000 0.190 259 E C 2.158 178.857 176.600 0.166 0.000 0.977 259 E CA 1.295 57.760 56.400 0.108 0.000 0.820 259 E CB -0.273 29.469 29.700 0.070 0.000 0.770 259 E HN 0.571 nan 8.360 nan 0.000 0.462 260 G N 0.707 109.633 108.800 0.209 0.000 2.744 260 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.211 260 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.211 260 G C 0.153 174.815 174.900 -0.398 0.000 1.146 260 G CA 0.048 45.092 45.100 -0.094 0.000 0.787 260 G HN 0.022 nan 8.290 nan 0.000 0.534 261 D N -0.557 119.771 120.400 -0.120 0.000 2.811 261 D HA -0.150 4.490 4.640 -0.000 0.000 0.231 261 D C -0.257 175.962 176.300 -0.135 0.000 1.157 261 D CA 0.703 54.657 54.000 -0.076 0.000 0.716 261 D CB -1.362 39.416 40.800 -0.037 0.000 1.077 261 D HN 0.269 nan 8.370 nan 0.000 0.428 262 F N 0.438 120.386 119.950 -0.003 0.000 2.518 262 F HA 0.081 4.608 4.527 -0.000 0.000 0.359 262 F C 2.169 177.927 175.800 -0.070 0.000 1.118 262 F CA 0.373 58.331 58.000 -0.070 0.000 1.287 262 F CB 0.481 39.395 39.000 -0.144 0.000 1.132 262 F HN -0.134 nan 8.300 nan 0.000 0.587 263 Q N 1.567 121.439 119.800 0.120 0.000 2.319 263 Q HA 0.434 4.774 4.340 -0.000 0.000 0.209 263 Q C -0.216 175.527 176.000 -0.427 0.000 0.884 263 Q CA 0.060 55.828 55.803 -0.058 0.000 0.938 263 Q CB 0.679 29.466 28.738 0.083 0.000 1.098 263 Q HN 0.613 nan 8.270 nan 0.000 0.517 264 A N 0.468 122.964 122.820 -0.539 0.000 2.549 264 A HA 0.598 4.918 4.320 -0.000 0.000 0.297 264 A C -2.229 175.036 177.584 -0.531 0.000 1.061 264 A CA -0.492 51.029 52.037 -0.861 0.000 0.690 264 A CB 1.087 19.161 19.000 -1.543 0.000 1.287 264 A HN 0.225 nan 8.150 nan 0.000 0.402 265 Y N 1.762 121.683 120.300 -0.632 0.000 2.322 265 Y HA 0.569 5.119 4.550 -0.000 0.000 0.324 265 Y C -1.415 174.352 175.900 -0.221 0.000 1.027 265 Y CA -0.551 57.337 58.100 -0.354 0.000 1.179 265 Y CB 1.830 40.195 38.460 -0.158 0.000 1.136 265 Y HN 0.538 nan 8.280 nan 0.000 0.449 266 V N 6.766 126.487 119.914 -0.322 0.000 2.407 266 V HA 0.159 4.279 4.120 -0.000 0.000 0.291 266 V C -0.288 175.752 176.094 -0.091 0.000 1.018 266 V CA -0.966 61.269 62.300 -0.108 0.000 0.842 266 V CB 1.157 33.003 31.823 0.038 0.000 0.996 266 V HN 0.822 nan 8.190 nan 0.000 0.426 267 W N 4.483 125.730 121.300 -0.088 0.000 2.049 267 W HA 0.171 4.830 4.660 -0.000 0.000 0.356 267 W C 0.712 177.344 176.519 0.189 0.000 1.323 267 W CA -0.302 57.078 57.345 0.060 0.000 1.336 267 W CB 0.817 30.378 29.460 0.168 0.000 1.176 267 W HN 0.707 nan 8.180 nan 0.000 0.623 268 W N 1.922 123.130 121.300 -0.153 0.000 1.625 268 W HA -0.029 4.631 4.660 -0.000 0.000 0.529 268 W C -0.243 176.483 176.519 0.344 0.000 2.068 268 W CA -0.348 56.999 57.345 0.003 0.000 2.305 268 W CB -0.557 28.869 29.460 -0.056 0.000 2.192 268 W HN 0.112 nan 8.180 nan 0.000 0.835 269 Y N 1.901 122.047 120.300 -0.256 0.000 2.881 269 Y HA -0.151 4.399 4.550 -0.000 0.000 0.335 269 Y C 1.309 177.256 175.900 0.078 0.000 1.263 269 Y CA 0.579 58.520 58.100 -0.266 0.000 1.572 269 Y CB -0.370 37.823 38.460 -0.444 0.000 1.237 269 Y HN 0.141 nan 8.280 nan 0.000 0.568 270 I N 1.451 122.148 120.570 0.212 0.000 2.179 270 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 270 I C 1.493 177.608 176.117 -0.004 0.000 1.088 270 I CA 1.313 62.701 61.300 0.147 0.000 1.357 270 I CB -0.061 38.002 38.000 0.106 0.000 1.051 270 I HN 0.437 nan 8.210 nan 0.000 0.409 271 R N 1.424 121.894 120.500 -0.049 0.000 2.246 271 R HA 0.531 4.870 4.340 -0.000 0.000 0.332 271 R C -1.032 175.190 176.300 -0.130 0.000 0.974 271 R CA -0.387 55.646 56.100 -0.113 0.000 0.837 271 R CB 0.844 31.068 30.300 -0.126 0.000 1.145 271 R HN 0.039 nan 8.270 nan 0.000 0.467 272 R N 0.445 120.853 120.500 -0.153 0.000 2.753 272 R HA 0.031 4.371 4.340 -0.000 0.000 0.272 272 R C 0.381 176.567 176.300 -0.191 0.000 1.034 272 R CA -0.021 55.956 56.100 -0.207 0.000 0.869 272 R CB 1.109 31.181 30.300 -0.379 0.000 1.264 272 R HN 0.614 nan 8.270 nan 0.000 0.481 273 S N 0.441 116.092 115.700 -0.081 0.000 2.474 273 S HA -0.124 4.346 4.470 -0.000 0.000 0.235 273 S C 1.103 175.773 174.600 0.116 0.000 0.997 273 S CA 1.364 59.587 58.200 0.038 0.000 0.949 273 S CB -0.316 62.945 63.200 0.101 0.000 0.766 273 S HN 0.675 nan 8.310 nan 0.000 0.517 274 Y N -0.440 119.938 120.300 0.130 0.000 2.531 274 Y HA 0.741 5.291 4.550 -0.000 0.000 0.249 274 Y C 0.796 176.878 175.900 0.303 0.000 1.168 274 Y CA -1.111 57.097 58.100 0.180 0.000 1.226 274 Y CB -0.428 38.115 38.460 0.138 0.000 1.177 274 Y HN 0.204 nan 8.280 nan 0.000 0.527 275 G N 1.267 110.006 108.800 -0.102 0.000 2.642 275 G HA2 0.385 4.344 3.960 -0.000 0.000 0.291 275 G HA3 0.385 4.344 3.960 -0.000 0.000 0.291 275 G C -1.864 172.868 174.900 -0.279 0.000 1.345 275 G CA -1.830 43.208 45.100 -0.102 0.000 1.043 275 G HN -0.068 nan 8.290 nan 0.000 0.528 276 P HA 0.002 nan 4.420 nan 0.000 0.225 276 P C 0.545 177.660 177.300 -0.308 0.000 1.156 276 P CA 0.975 63.849 63.100 -0.376 0.000 0.787 276 P CB 0.378 31.907 31.700 -0.286 0.000 0.802 277 M N -0.066 119.382 119.600 -0.254 0.000 2.243 277 M HA 0.306 4.786 4.480 -0.000 0.000 0.324 277 M C -0.416 175.785 176.300 -0.166 0.000 1.031 277 M CA -0.759 54.399 55.300 -0.237 0.000 0.949 277 M CB 2.079 34.529 32.600 -0.251 0.000 1.615 277 M HN -0.314 nan 8.290 nan 0.000 0.430 278 K N 2.249 122.568 120.400 -0.134 0.000 2.120 278 K HA 0.145 4.465 4.320 -0.000 0.000 0.245 278 K C 0.611 177.160 176.600 -0.086 0.000 1.024 278 K CA -0.679 55.556 56.287 -0.087 0.000 0.906 278 K CB 0.613 33.080 32.500 -0.054 0.000 1.051 278 K HN 0.624 nan 8.250 nan 0.000 0.491 279 E N 1.488 121.650 120.200 -0.063 0.000 2.265 279 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 279 E C 1.077 177.643 176.600 -0.057 0.000 0.996 279 E CA 1.224 57.587 56.400 -0.061 0.000 0.832 279 E CB -0.140 29.533 29.700 -0.044 0.000 0.756 279 E HN 0.610 nan 8.360 nan 0.000 0.491 280 D N -0.448 119.922 120.400 -0.050 0.000 2.363 280 D HA -0.015 4.625 4.640 -0.000 0.000 0.226 280 D C 1.308 177.571 176.300 -0.062 0.000 1.020 280 D CA 0.863 54.835 54.000 -0.047 0.000 0.892 280 D CB -0.165 40.615 40.800 -0.033 0.000 0.900 280 D HN 0.173 nan 8.370 nan 0.000 0.531 281 G N -0.117 108.633 108.800 -0.083 0.000 2.179 281 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.260 281 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.260 281 G C 0.470 175.295 174.900 -0.126 0.000 0.977 281 G CA 0.704 45.739 45.100 -0.108 0.000 0.641 281 G HN 0.834 nan 8.290 nan 0.000 0.533 282 T N -1.076 113.414 114.554 -0.107 0.000 2.927 282 T HA 0.730 5.080 4.350 -0.000 0.000 0.281 282 T C 0.651 175.253 174.700 -0.163 0.000 0.998 282 T CA -0.863 61.170 62.100 -0.111 0.000 1.019 282 T CB 1.934 70.771 68.868 -0.051 0.000 1.061 282 T HN 0.471 nan 8.240 nan 0.000 0.518 283 I N 2.868 123.304 120.570 -0.224 0.000 2.496 283 I HA 0.219 4.388 4.170 -0.000 0.000 0.285 283 I C 1.295 177.265 176.117 -0.245 0.000 1.080 283 I CA -0.486 60.564 61.300 -0.417 0.000 1.404 283 I CB 1.001 38.473 38.000 -0.881 0.000 1.403 283 I HN 0.900 nan 8.210 nan 0.000 0.539 284 S N 6.200 121.775 115.700 -0.208 0.000 2.669 284 S HA 0.292 4.761 4.470 -0.000 0.000 0.270 284 S C 1.033 175.700 174.600 0.112 0.000 1.225 284 S CA -0.771 57.417 58.200 -0.019 0.000 0.991 284 S CB 1.536 64.719 63.200 -0.030 0.000 0.987 284 S HN 0.482 nan 8.310 nan 0.000 0.552 285 K N 1.175 121.725 120.400 0.249 0.000 2.063 285 K HA -0.079 4.241 4.320 -0.000 0.000 0.208 285 K C 2.233 179.033 176.600 0.335 0.000 1.048 285 K CA 1.456 57.979 56.287 0.394 0.000 0.928 285 K CB -0.560 32.219 32.500 0.465 0.000 0.713 285 K HN 0.645 nan 8.250 nan 0.000 0.442 286 R N -0.306 120.303 120.500 0.183 0.000 2.091 286 R HA -0.107 4.232 4.340 -0.000 0.000 0.238 286 R C 2.488 178.769 176.300 -0.032 0.000 1.136 286 R CA 1.397 57.544 56.100 0.077 0.000 0.959 286 R CB -0.668 29.628 30.300 -0.006 0.000 0.856 286 R HN 0.338 nan 8.270 nan 0.000 0.437 287 G N 0.104 108.824 108.800 -0.134 0.000 2.440 287 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 287 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 287 G C 0.951 175.744 174.900 -0.179 0.000 1.154 287 G CA 0.773 45.728 45.100 -0.242 0.000 0.767 287 G HN 0.280 nan 8.290 nan 0.000 0.552 288 Y N 1.152 121.478 120.300 0.044 0.000 2.274 288 Y HA -0.061 4.489 4.550 -0.000 0.000 0.290 288 Y C 2.819 178.879 175.900 0.267 0.000 1.145 288 Y CA 1.031 59.196 58.100 0.107 0.000 1.203 288 Y CB -0.295 38.238 38.460 0.121 0.000 0.984 288 Y HN 0.189 nan 8.280 nan 0.000 0.533 289 N N -0.268 118.670 118.700 0.396 0.000 2.120 289 N HA -0.191 4.549 4.740 -0.000 0.000 0.188 289 N C 1.756 177.467 175.510 0.335 0.000 1.024 289 N CA 1.628 54.897 53.050 0.366 0.000 0.852 289 N CB -0.263 38.395 38.487 0.285 0.000 1.003 289 N HN 0.402 nan 8.380 nan 0.000 0.424 290 M N 0.509 120.238 119.600 0.215 0.000 2.175 290 M HA -0.064 4.415 4.480 -0.000 0.000 0.264 290 M C 2.326 178.743 176.300 0.195 0.000 1.063 290 M CA 0.979 56.398 55.300 0.199 0.000 1.119 290 M CB -0.215 32.511 32.600 0.211 0.000 1.377 290 M HN 0.116 nan 8.290 nan 0.000 0.415 291 A N -0.717 122.189 122.820 0.143 0.000 2.015 291 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 291 A C 1.760 179.372 177.584 0.046 0.000 1.163 291 A CA 1.202 53.256 52.037 0.028 0.000 0.646 291 A CB -1.106 17.849 19.000 -0.075 0.000 0.806 291 A HN 0.475 nan 8.150 nan 0.000 0.448 292 H N -1.850 117.289 119.070 0.115 0.000 2.460 292 H HA -0.159 4.396 4.556 -0.000 0.000 0.297 292 H C 1.501 176.700 175.328 -0.215 0.000 1.103 292 H CA 1.975 58.025 56.048 0.004 0.000 1.292 292 H CB -0.081 29.611 29.762 -0.117 0.000 1.376 292 H HN 0.665 nan 8.280 nan 0.000 0.531 293 F N 0.005 119.889 119.950 -0.110 0.000 2.315 293 F HA -0.091 4.435 4.527 -0.000 0.000 0.284 293 F C 2.907 178.330 175.800 -0.628 0.000 1.049 293 F CA 0.759 58.440 58.000 -0.532 0.000 1.323 293 F CB -0.377 37.971 39.000 -1.087 0.000 1.113 293 F HN 0.044 nan 8.300 nan 0.000 0.544 294 S N 0.448 115.944 115.700 -0.340 0.000 2.382 294 S HA -0.180 4.290 4.470 -0.000 0.000 0.228 294 S C 1.722 176.233 174.600 -0.148 0.000 1.027 294 S CA 1.098 59.204 58.200 -0.157 0.000 0.991 294 S CB -0.607 62.700 63.200 0.179 0.000 0.823 294 S HN 0.347 nan 8.310 nan 0.000 0.469 295 K N -0.190 120.036 120.400 -0.290 0.000 2.432 295 K HA 0.162 4.481 4.320 -0.000 0.000 0.196 295 K C 0.747 176.858 176.600 -0.816 0.000 1.038 295 K CA 0.914 56.827 56.287 -0.623 0.000 0.986 295 K CB -0.109 31.818 32.500 -0.956 0.000 0.782 295 K HN 0.509 nan 8.250 nan 0.000 0.485 296 F N -0.871 118.911 119.950 -0.281 0.000 2.640 296 F HA 0.093 4.620 4.527 -0.000 0.000 0.285 296 F C 0.670 176.272 175.800 -0.330 0.000 1.031 296 F CA -0.427 57.418 58.000 -0.257 0.000 1.240 296 F CB 0.547 39.417 39.000 -0.216 0.000 1.011 296 F HN -0.381 nan 8.300 nan 0.000 0.656 297 V N 4.231 124.043 119.914 -0.170 0.000 2.299 297 V HA 0.283 4.403 4.120 -0.000 0.000 0.255 297 V C 0.071 175.913 176.094 -0.421 0.000 1.100 297 V CA -0.576 61.522 62.300 -0.336 0.000 0.938 297 V CB -0.577 31.120 31.823 -0.211 0.000 1.139 297 V HN 0.043 nan 8.190 nan 0.000 0.490 298 R N 4.419 124.287 120.500 -1.052 0.000 2.543 298 R HA 0.418 4.758 4.340 -0.000 0.000 0.268 298 R C -2.542 173.605 176.300 -0.255 0.000 1.067 298 R CA -2.850 52.928 56.100 -0.538 0.000 1.142 298 R CB -0.038 29.973 30.300 -0.482 0.000 1.110 298 R HN 0.248 nan 8.270 nan 0.000 0.549 299 P HA -0.007 nan 4.420 nan 0.000 0.261 299 P C 0.592 177.964 177.300 0.119 0.000 1.173 299 P CA 1.233 64.329 63.100 -0.006 0.000 0.760 299 P CB 0.321 32.006 31.700 -0.024 0.000 0.783 300 G N 1.518 110.411 108.800 0.155 0.000 2.213 300 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.236 300 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.236 300 G C 0.104 175.196 174.900 0.319 0.000 0.991 300 G CA -0.526 44.702 45.100 0.213 0.000 0.629 300 G HN 0.470 nan 8.290 nan 0.000 0.517 301 Y N -0.412 119.958 120.300 0.117 0.000 2.426 301 Y HA 0.378 4.928 4.550 -0.000 0.000 0.344 301 Y C 0.852 176.866 175.900 0.191 0.000 1.256 301 Y CA -0.034 58.164 58.100 0.163 0.000 1.451 301 Y CB 1.281 39.860 38.460 0.198 0.000 1.342 301 Y HN 0.156 nan 8.280 nan 0.000 0.600 302 V N 4.262 124.376 119.914 0.333 0.000 2.540 302 V HA 0.382 4.502 4.120 -0.000 0.000 0.302 302 V C -0.484 175.792 176.094 0.304 0.000 1.035 302 V CA -1.000 61.462 62.300 0.269 0.000 0.873 302 V CB 1.590 33.512 31.823 0.164 0.000 0.992 302 V HN 0.793 nan 8.190 nan 0.000 0.428 303 R N 5.359 126.039 120.500 0.300 0.000 2.643 303 R HA 0.471 4.811 4.340 -0.000 0.000 0.270 303 R C -0.356 175.948 176.300 0.006 0.000 1.061 303 R CA 0.112 56.272 56.100 0.099 0.000 1.107 303 R CB 0.547 30.900 30.300 0.089 0.000 0.999 303 R HN 0.798 nan 8.270 nan 0.000 0.460 304 I N -1.150 119.361 120.570 -0.098 0.000 3.002 304 I HA 0.415 4.584 4.170 -0.000 0.000 0.310 304 I C -0.877 175.207 176.117 -0.053 0.000 1.087 304 I CA -1.283 59.996 61.300 -0.035 0.000 1.017 304 I CB 1.987 39.989 38.000 0.003 0.000 1.226 304 I HN 0.502 nan 8.210 nan 0.000 0.443 305 D N 2.523 122.913 120.400 -0.015 0.000 2.417 305 D HA 0.533 5.173 4.640 -0.000 0.000 0.250 305 D C -0.489 175.809 176.300 -0.003 0.000 1.166 305 D CA 0.430 54.425 54.000 -0.009 0.000 0.881 305 D CB 0.850 41.651 40.800 0.002 0.000 1.164 305 D HN 0.914 nan 8.370 nan 0.000 0.467 306 A N 2.678 125.501 122.820 0.005 0.000 2.520 306 A HA 0.459 4.779 4.320 -0.000 0.000 0.298 306 A C -0.227 177.379 177.584 0.037 0.000 1.051 306 A CA -0.893 51.160 52.037 0.027 0.000 0.690 306 A CB 1.378 20.411 19.000 0.055 0.000 1.281 306 A HN 0.474 nan 8.150 nan 0.000 0.402 307 T N 2.765 117.327 114.554 0.014 0.000 2.704 307 T HA 0.033 4.383 4.350 -0.000 0.000 0.271 307 T C 1.507 176.238 174.700 0.051 0.000 1.000 307 T CA 1.057 63.159 62.100 0.004 0.000 1.216 307 T CB 0.020 68.855 68.868 -0.055 0.000 0.961 307 T HN 0.744 nan 8.240 nan 0.000 0.515 308 K N 3.230 123.686 120.400 0.093 0.000 2.243 308 K HA 0.003 4.323 4.320 -0.000 0.000 0.201 308 K C 0.865 177.583 176.600 0.197 0.000 1.051 308 K CA 0.666 57.084 56.287 0.218 0.000 0.970 308 K CB 0.430 33.076 32.500 0.243 0.000 0.755 308 K HN 0.536 nan 8.250 nan 0.000 0.465 309 N N 1.175 119.914 118.700 0.065 0.000 2.726 309 N HA 0.156 4.896 4.740 -0.000 0.000 0.253 309 N C -2.183 173.261 175.510 -0.110 0.000 1.530 309 N CA -1.165 51.850 53.050 -0.058 0.000 0.772 309 N CB 1.462 39.963 38.487 0.022 0.000 1.220 309 N HN -0.069 nan 8.380 nan 0.000 0.508 310 P HA 0.048 nan 4.420 nan 0.000 0.222 310 P C -0.496 176.721 177.300 -0.140 0.000 1.153 310 P CA 0.831 63.846 63.100 -0.142 0.000 0.798 310 P CB 0.416 31.999 31.700 -0.195 0.000 0.796 311 N N -1.331 117.269 118.700 -0.168 0.000 2.610 311 N HA 0.359 5.098 4.740 -0.000 0.000 0.264 311 N C -0.925 174.477 175.510 -0.181 0.000 1.348 311 N CA -0.658 52.306 53.050 -0.144 0.000 0.819 311 N CB 1.777 40.188 38.487 -0.126 0.000 1.521 311 N HN -0.124 nan 8.380 nan 0.000 0.497 312 A N 1.041 123.786 122.820 -0.125 0.000 2.567 312 A HA 0.060 4.380 4.320 -0.000 0.000 0.240 312 A C 0.840 178.325 177.584 -0.166 0.000 1.053 312 A CA 0.359 52.327 52.037 -0.115 0.000 0.755 312 A CB -0.516 18.452 19.000 -0.053 0.000 0.978 312 A HN 0.802 nan 8.150 nan 0.000 0.507 313 N N -0.731 117.838 118.700 -0.218 0.000 2.828 313 N HA -0.156 4.584 4.740 -0.000 0.000 0.248 313 N C -0.471 174.798 175.510 -0.401 0.000 1.044 313 N CA 1.292 54.227 53.050 -0.192 0.000 0.851 313 N CB -1.450 37.030 38.487 -0.011 0.000 1.136 313 N HN 0.494 nan 8.380 nan 0.000 0.572 314 V N 1.446 120.972 119.914 -0.647 0.000 2.384 314 V HA 0.459 4.579 4.120 -0.000 0.000 0.287 314 V C -0.388 175.221 176.094 -0.809 0.000 1.020 314 V CA -0.546 61.456 62.300 -0.497 0.000 0.850 314 V CB 1.136 32.809 31.823 -0.251 0.000 0.987 314 V HN 0.052 nan 8.190 nan 0.000 0.436 315 Y N 3.188 123.428 120.300 -0.100 0.000 2.376 315 Y HA 0.756 5.306 4.550 -0.000 0.000 0.340 315 Y C -0.160 175.667 175.900 -0.123 0.000 0.965 315 Y CA -1.004 56.934 58.100 -0.270 0.000 1.078 315 Y CB 2.228 40.308 38.460 -0.632 0.000 1.193 315 Y HN 0.349 nan 8.280 nan 0.000 0.452 316 V N 2.706 122.740 119.914 0.200 0.000 2.686 316 V HA 0.722 4.842 4.120 -0.000 0.000 0.306 316 V C -0.684 175.698 176.094 0.479 0.000 1.065 316 V CA -0.811 61.689 62.300 0.333 0.000 0.894 316 V CB 1.969 33.949 31.823 0.261 0.000 1.004 316 V HN 0.836 nan 8.190 nan 0.000 0.424 317 S N 2.840 118.813 115.700 0.454 0.000 2.632 317 S HA 1.010 5.480 4.470 -0.000 0.000 0.289 317 S C -0.652 174.028 174.600 0.133 0.000 1.115 317 S CA -0.256 58.112 58.200 0.280 0.000 0.889 317 S CB 2.485 65.921 63.200 0.393 0.000 1.116 317 S HN 1.729 nan 8.310 nan 0.000 0.486 318 A N 0.739 123.390 122.820 -0.281 0.000 2.572 318 A HA 0.857 5.177 4.320 -0.000 0.000 0.295 318 A C -2.049 175.140 177.584 -0.659 0.000 1.072 318 A CA -0.806 51.103 52.037 -0.214 0.000 0.691 318 A CB 0.988 19.986 19.000 -0.004 0.000 1.291 318 A HN 0.923 nan 8.150 nan 0.000 0.404 319 Y N -0.006 120.420 120.300 0.210 0.000 2.571 319 Y HA 0.603 5.153 4.550 -0.000 0.000 0.341 319 Y C -0.055 175.958 175.900 0.187 0.000 1.076 319 Y CA -0.865 57.381 58.100 0.243 0.000 1.029 319 Y CB 2.358 41.036 38.460 0.364 0.000 1.308 319 Y HN 0.803 nan 8.280 nan 0.000 0.461 320 K N 0.612 121.161 120.400 0.247 0.000 2.426 320 K HA 0.988 5.307 4.320 -0.000 0.000 0.251 320 K C -0.888 175.546 176.600 -0.277 0.000 0.941 320 K CA -1.060 55.243 56.287 0.027 0.000 0.808 320 K CB 2.879 35.399 32.500 0.032 0.000 1.265 320 K HN 0.935 nan 8.250 nan 0.000 0.432 321 G N 0.814 109.233 108.800 -0.635 0.000 2.442 321 G HA2 0.308 4.268 3.960 -0.000 0.000 0.296 321 G HA3 0.308 4.268 3.960 -0.000 0.000 0.296 321 G C -1.212 173.270 174.900 -0.697 0.000 1.564 321 G CA -0.253 44.283 45.100 -0.940 0.000 0.828 321 G HN 0.781 nan 8.290 nan 0.000 0.571 322 D N 0.505 120.718 120.400 -0.312 0.000 2.708 322 D HA -0.188 4.452 4.640 -0.000 0.000 0.236 322 D C 1.018 177.225 176.300 -0.155 0.000 1.146 322 D CA 1.734 55.651 54.000 -0.140 0.000 0.662 322 D CB -0.839 39.963 40.800 0.003 0.000 1.059 322 D HN 0.819 nan 8.370 nan 0.000 0.428 323 N N -1.600 117.000 118.700 -0.166 0.000 2.800 323 N HA -0.225 4.515 4.740 -0.000 0.000 0.250 323 N C -0.442 175.009 175.510 -0.099 0.000 1.078 323 N CA 1.541 54.491 53.050 -0.168 0.000 0.804 323 N CB -0.927 37.386 38.487 -0.289 0.000 1.135 323 N HN 0.621 nan 8.380 nan 0.000 0.565 324 K N -0.160 120.187 120.400 -0.088 0.000 2.395 324 K HA 0.702 5.022 4.320 -0.000 0.000 0.247 324 K C -0.484 176.122 176.600 0.011 0.000 0.973 324 K CA -0.701 55.582 56.287 -0.007 0.000 0.828 324 K CB 2.720 35.263 32.500 0.071 0.000 1.272 324 K HN -0.164 nan 8.250 nan 0.000 0.439 325 V N 2.227 122.185 119.914 0.073 0.000 2.495 325 V HA 0.354 4.474 4.120 -0.000 0.000 0.298 325 V C -0.728 175.477 176.094 0.184 0.000 1.031 325 V CA -0.857 61.515 62.300 0.121 0.000 0.871 325 V CB 1.799 33.682 31.823 0.100 0.000 0.988 325 V HN 0.438 nan 8.190 nan 0.000 0.432 326 V N 6.524 126.604 119.914 0.276 0.000 2.417 326 V HA 0.558 4.677 4.120 -0.000 0.000 0.291 326 V C -0.296 175.988 176.094 0.317 0.000 1.024 326 V CA -0.408 62.070 62.300 0.296 0.000 0.861 326 V CB 1.747 33.794 31.823 0.374 0.000 0.985 326 V HN 0.672 nan 8.190 nan 0.000 0.436 327 I N 4.784 125.503 120.570 0.249 0.000 2.436 327 I HA 0.510 4.680 4.170 -0.000 0.000 0.289 327 I C -0.773 175.495 176.117 0.252 0.000 1.010 327 I CA -0.863 60.593 61.300 0.260 0.000 1.098 327 I CB 2.230 40.314 38.000 0.140 0.000 1.266 327 I HN 0.253 nan 8.210 nan 0.000 0.434 328 V N 5.313 125.363 119.914 0.228 0.000 2.357 328 V HA 0.711 4.831 4.120 -0.000 0.000 0.284 328 V C 0.078 176.297 176.094 0.208 0.000 1.018 328 V CA -0.453 61.885 62.300 0.063 0.000 0.841 328 V CB 1.416 33.081 31.823 -0.263 0.000 0.991 328 V HN 0.821 nan 8.190 nan 0.000 0.437 329 A N 6.695 129.638 122.820 0.205 0.000 2.335 329 A HA 0.879 5.199 4.320 -0.000 0.000 0.304 329 A C -0.825 176.857 177.584 0.163 0.000 1.118 329 A CA -0.440 51.768 52.037 0.285 0.000 0.757 329 A CB 0.723 20.045 19.000 0.535 0.000 1.188 329 A HN 0.769 nan 8.150 nan 0.000 0.460 330 I N 2.491 123.152 120.570 0.150 0.000 2.378 330 I HA 0.310 4.480 4.170 -0.000 0.000 0.291 330 I C -0.217 175.975 176.117 0.126 0.000 0.992 330 I CA -0.661 60.718 61.300 0.133 0.000 1.154 330 I CB 1.882 39.991 38.000 0.180 0.000 1.315 330 I HN 0.624 nan 8.210 nan 0.000 0.448 331 N N 6.132 124.893 118.700 0.102 0.000 2.518 331 N HA 0.249 4.989 4.740 -0.000 0.000 0.254 331 N C -0.269 175.295 175.510 0.089 0.000 0.979 331 N CA -0.480 52.612 53.050 0.069 0.000 0.930 331 N CB 1.024 39.541 38.487 0.049 0.000 1.152 331 N HN 0.481 nan 8.380 nan 0.000 0.505 332 K N 0.792 121.254 120.400 0.104 0.000 2.446 332 K HA 0.108 4.428 4.320 -0.000 0.000 0.203 332 K C 0.343 176.982 176.600 0.065 0.000 1.027 332 K CA -0.202 56.141 56.287 0.093 0.000 1.166 332 K CB 0.174 32.771 32.500 0.162 0.000 0.869 332 K HN 0.590 nan 8.250 nan 0.000 0.504 333 S N -0.210 115.522 115.700 0.053 0.000 2.722 333 S HA 0.278 4.748 4.470 -0.000 0.000 0.292 333 S C 0.450 175.084 174.600 0.056 0.000 1.135 333 S CA -0.830 57.395 58.200 0.043 0.000 1.003 333 S CB 1.081 64.295 63.200 0.023 0.000 1.067 333 S HN 0.011 nan 8.310 nan 0.000 0.546 334 N N 0.836 119.568 118.700 0.053 0.000 2.346 334 N HA 0.235 4.975 4.740 -0.000 0.000 0.225 334 N C -0.884 174.664 175.510 0.064 0.000 1.144 334 N CA 0.127 53.216 53.050 0.065 0.000 0.837 334 N CB 0.266 38.787 38.487 0.058 0.000 1.069 334 N HN 0.600 nan 8.380 nan 0.000 0.487 335 T N -0.735 113.854 114.554 0.058 0.000 2.879 335 T HA 0.442 4.792 4.350 -0.000 0.000 0.290 335 T C 0.531 175.268 174.700 0.061 0.000 0.993 335 T CA -0.825 61.312 62.100 0.061 0.000 0.975 335 T CB 2.051 70.944 68.868 0.042 0.000 0.981 335 T HN 0.114 nan 8.240 nan 0.000 0.439 336 G N 1.800 110.668 108.800 0.113 0.000 2.398 336 G HA2 0.499 4.459 3.960 -0.000 0.000 0.246 336 G HA3 0.499 4.459 3.960 -0.000 0.000 0.246 336 G C -0.017 174.862 174.900 -0.035 0.000 1.289 336 G CA -0.351 44.809 45.100 0.100 0.000 0.869 336 G HN 0.880 nan 8.290 nan 0.000 0.543 337 V N 0.134 119.845 119.914 -0.338 0.000 2.789 337 V HA 0.562 4.682 4.120 -0.000 0.000 0.311 337 V C -0.565 175.391 176.094 -0.229 0.000 1.073 337 V CA -1.747 60.444 62.300 -0.182 0.000 0.921 337 V CB 2.131 33.908 31.823 -0.076 0.000 1.009 337 V HN 0.573 nan 8.190 nan 0.000 0.426 338 N N 3.059 121.795 118.700 0.061 0.000 2.472 338 N HA 0.438 5.178 4.740 -0.000 0.000 0.277 338 N C -0.658 175.033 175.510 0.303 0.000 1.081 338 N CA -0.029 53.169 53.050 0.248 0.000 0.973 338 N CB 1.713 40.355 38.487 0.259 0.000 1.105 338 N HN 0.892 nan 8.380 nan 0.000 0.470 339 Q N 1.676 121.630 119.800 0.257 0.000 2.321 339 Q HA 0.327 4.667 4.340 -0.000 0.000 0.270 339 Q C -1.401 174.294 176.000 -0.507 0.000 1.032 339 Q CA -0.717 54.994 55.803 -0.153 0.000 0.784 339 Q CB 1.038 29.594 28.738 -0.303 0.000 1.264 339 Q HN 0.419 nan 8.270 nan 0.000 0.448 340 N N 3.011 121.058 118.700 -1.089 0.000 2.455 340 N HA 0.397 5.136 4.740 -0.000 0.000 0.280 340 N C -1.695 173.096 175.510 -1.199 0.000 1.055 340 N CA -0.094 52.080 53.050 -1.460 0.000 0.961 340 N CB 0.418 37.738 38.487 -1.946 0.000 1.121 340 N HN 0.464 nan 8.380 nan 0.000 0.476 341 F N 2.574 121.975 119.950 -0.914 0.000 2.375 341 F HA 0.366 4.893 4.527 -0.000 0.000 0.361 341 F C -0.074 175.405 175.800 -0.535 0.000 1.117 341 F CA -0.876 56.637 58.000 -0.813 0.000 1.037 341 F CB 1.249 39.444 39.000 -1.341 0.000 1.192 341 F HN 0.040 nan 8.300 nan 0.000 0.452 342 V N 5.454 125.248 119.914 -0.200 0.000 2.370 342 V HA 0.363 4.483 4.120 -0.000 0.000 0.279 342 V C -0.013 176.075 176.094 -0.010 0.000 1.029 342 V CA -0.710 61.535 62.300 -0.091 0.000 0.870 342 V CB 1.477 33.211 31.823 -0.148 0.000 0.984 342 V HN 0.529 nan 8.190 nan 0.000 0.451 343 L N 5.602 126.857 121.223 0.053 0.000 2.282 343 L HA 0.552 4.892 4.340 -0.000 0.000 0.288 343 L C -0.054 176.846 176.870 0.050 0.000 1.033 343 L CA -0.303 54.579 54.840 0.071 0.000 0.807 343 L CB 1.300 43.427 42.059 0.115 0.000 1.209 343 L HN 0.610 nan 8.230 nan 0.000 0.423 344 Q N 3.215 123.038 119.800 0.038 0.000 2.312 344 Q HA 0.341 4.681 4.340 -0.000 0.000 0.263 344 Q C -0.361 175.662 176.000 0.038 0.000 0.995 344 Q CA -0.790 55.031 55.803 0.030 0.000 0.853 344 Q CB 1.712 30.459 28.738 0.014 0.000 1.300 344 Q HN 0.538 nan 8.270 nan 0.000 0.448 345 N N 0.581 119.303 118.700 0.038 0.000 2.747 345 N HA -0.144 4.596 4.740 -0.000 0.000 0.249 345 N C -0.881 174.662 175.510 0.055 0.000 1.107 345 N CA 1.240 54.315 53.050 0.041 0.000 0.707 345 N CB -0.954 37.553 38.487 0.034 0.000 1.054 345 N HN 0.884 nan 8.380 nan 0.000 0.555 346 G N -0.331 108.504 108.800 0.059 0.000 2.107 346 G HA2 0.372 4.332 3.960 -0.000 0.000 0.297 346 G HA3 0.372 4.332 3.960 -0.000 0.000 0.297 346 G C -0.431 174.507 174.900 0.063 0.000 1.543 346 G CA -0.325 44.815 45.100 0.067 0.000 1.115 346 G HN 0.115 nan 8.290 nan 0.000 0.550 347 S N 0.268 116.003 115.700 0.058 0.000 2.549 347 S HA 0.758 5.228 4.470 -0.000 0.000 0.279 347 S C 0.533 175.157 174.600 0.040 0.000 1.321 347 S CA 0.275 58.505 58.200 0.050 0.000 1.054 347 S CB 1.845 65.073 63.200 0.046 0.000 0.899 347 S HN 1.652 nan 8.310 nan 0.000 0.497 348 A N 1.629 124.471 122.820 0.035 0.000 2.594 348 A HA 0.798 5.118 4.320 -0.000 0.000 0.291 348 A C 0.499 178.084 177.584 0.001 0.000 1.105 348 A CA -0.232 51.814 52.037 0.014 0.000 0.694 348 A CB 0.999 20.006 19.000 0.011 0.000 1.291 348 A HN 0.897 nan 8.150 nan 0.000 0.410 349 S N -0.294 115.393 115.700 -0.021 0.000 2.818 349 S HA 0.262 4.732 4.470 -0.000 0.000 0.251 349 S C 0.147 174.707 174.600 -0.066 0.000 1.083 349 S CA -0.038 58.145 58.200 -0.029 0.000 0.871 349 S CB 0.037 63.227 63.200 -0.016 0.000 0.831 349 S HN 0.596 nan 8.310 nan 0.000 0.470 350 N N 1.271 119.923 118.700 -0.080 0.000 2.314 350 N HA 0.632 5.372 4.740 -0.000 0.000 0.304 350 N C -1.671 173.743 175.510 -0.161 0.000 1.073 350 N CA -0.291 52.695 53.050 -0.106 0.000 0.822 350 N CB 2.438 40.886 38.487 -0.064 0.000 1.280 350 N HN 0.135 nan 8.380 nan 0.000 0.489 351 V N 0.945 120.723 119.914 -0.227 0.000 2.531 351 V HA 0.404 4.524 4.120 -0.000 0.000 0.301 351 V C 0.042 176.039 176.094 -0.163 0.000 1.034 351 V CA -0.687 61.450 62.300 -0.271 0.000 0.865 351 V CB 1.659 33.094 31.823 -0.646 0.000 0.995 351 V HN 0.575 nan 8.190 nan 0.000 0.424 352 S N 4.562 120.204 115.700 -0.095 0.000 2.617 352 S HA 0.826 5.296 4.470 -0.000 0.000 0.283 352 S C -0.190 174.277 174.600 -0.222 0.000 1.189 352 S CA -0.864 57.217 58.200 -0.198 0.000 1.036 352 S CB 1.389 64.497 63.200 -0.153 0.000 1.014 352 S HN 0.902 nan 8.310 nan 0.000 0.522 353 R N 0.505 120.681 120.500 -0.541 0.000 2.740 353 R HA 0.569 4.909 4.340 -0.000 0.000 0.273 353 R C -1.913 173.984 176.300 -0.671 0.000 0.998 353 R CA -0.933 54.886 56.100 -0.467 0.000 0.900 353 R CB 1.351 31.376 30.300 -0.459 0.000 1.223 353 R HN 0.563 nan 8.270 nan 0.000 0.466 354 W N 2.113 123.246 121.300 -0.278 0.000 2.915 354 W HA 0.525 5.185 4.660 -0.000 0.000 0.337 354 W C -1.110 175.364 176.519 -0.074 0.000 1.102 354 W CA -1.001 56.253 57.345 -0.152 0.000 1.224 354 W CB 2.299 31.698 29.460 -0.103 0.000 1.416 354 W HN 0.332 nan 8.180 nan 0.000 0.503 355 I N 1.528 122.196 120.570 0.165 0.000 2.498 355 I HA 0.333 4.503 4.170 -0.000 0.000 0.290 355 I C 0.010 176.219 176.117 0.153 0.000 1.032 355 I CA -0.354 61.025 61.300 0.131 0.000 1.073 355 I CB 2.273 40.275 38.000 0.004 0.000 1.251 355 I HN 0.056 nan 8.210 nan 0.000 0.426 356 T N 3.885 118.547 114.554 0.180 0.000 2.807 356 T HA 0.737 5.087 4.350 -0.000 0.000 0.279 356 T C -0.383 174.272 174.700 -0.076 0.000 0.993 356 T CA -0.501 61.629 62.100 0.049 0.000 0.970 356 T CB 1.527 70.541 68.868 0.244 0.000 0.950 356 T HN 0.568 nan 8.240 nan 0.000 0.441 357 S N 0.262 115.726 115.700 -0.393 0.000 2.819 357 S HA 0.464 4.933 4.470 -0.000 0.000 0.299 357 S C 1.591 175.488 174.600 -1.170 0.000 1.192 357 S CA -0.002 57.916 58.200 -0.469 0.000 0.847 357 S CB 0.914 64.030 63.200 -0.140 0.000 1.224 357 S HN 0.759 nan 8.310 nan 0.000 0.537 358 S N 0.968 116.084 115.700 -0.973 0.000 2.400 358 S HA -0.081 4.389 4.470 -0.000 0.000 0.232 358 S C 0.977 175.245 174.600 -0.554 0.000 1.025 358 S CA 1.724 59.315 58.200 -1.014 0.000 0.993 358 S CB -0.511 62.520 63.200 -0.282 0.000 0.808 358 S HN 0.977 nan 8.310 nan 0.000 0.478 359 S N 0.410 115.885 115.700 -0.375 0.000 2.809 359 S HA 0.539 5.009 4.470 -0.000 0.000 0.248 359 S C -0.068 174.393 174.600 -0.232 0.000 1.071 359 S CA -0.169 57.886 58.200 -0.241 0.000 1.059 359 S CB 0.151 63.264 63.200 -0.144 0.000 0.923 359 S HN 0.765 nan 8.310 nan 0.000 0.516 360 S N 0.994 116.508 115.700 -0.309 0.000 2.533 360 S HA 0.647 5.117 4.470 -0.000 0.000 0.271 360 S C -1.862 172.535 174.600 -0.338 0.000 1.143 360 S CA -0.765 57.280 58.200 -0.258 0.000 0.891 360 S CB 1.251 64.346 63.200 -0.177 0.000 1.105 360 S HN 0.122 nan 8.310 nan 0.000 0.468 361 N N 1.764 120.233 118.700 -0.385 0.000 2.442 361 N HA 0.400 5.140 4.740 -0.000 0.000 0.274 361 N C -0.448 174.779 175.510 -0.473 0.000 1.002 361 N CA -0.594 52.049 53.050 -0.678 0.000 0.910 361 N CB 1.267 38.984 38.487 -1.283 0.000 1.244 361 N HN 0.917 nan 8.380 nan 0.000 0.492 362 L N 0.924 122.019 121.223 -0.213 0.000 3.954 362 L HA -0.270 4.069 4.340 -0.000 0.000 0.462 362 L C 0.180 177.139 176.870 0.149 0.000 1.195 362 L CA 0.972 55.816 54.840 0.006 0.000 0.739 362 L CB -0.696 41.355 42.059 -0.012 0.000 1.599 362 L HN 0.671 nan 8.230 nan 0.000 0.838 363 Q N 1.352 121.206 119.800 0.090 0.000 2.271 363 Q HA 0.469 4.809 4.340 -0.000 0.000 0.258 363 Q C -2.245 173.739 176.000 -0.026 0.000 0.936 363 Q CA -2.115 53.721 55.803 0.055 0.000 0.909 363 Q CB 1.524 30.233 28.738 -0.048 0.000 1.253 363 Q HN 0.133 nan 8.270 nan 0.000 0.440 364 P HA -0.002 nan 4.420 nan 0.000 0.264 364 P C -0.531 176.572 177.300 -0.328 0.000 1.183 364 P CA 0.290 63.079 63.100 -0.518 0.000 0.763 364 P CB 0.674 32.137 31.700 -0.394 0.000 0.807 365 G N 1.606 110.180 108.800 -0.376 0.000 2.613 365 G HA2 0.530 4.490 3.960 -0.000 0.000 0.303 365 G HA3 0.530 4.490 3.960 -0.000 0.000 0.303 365 G C -0.461 174.307 174.900 -0.221 0.000 1.312 365 G CA -0.473 44.492 45.100 -0.225 0.000 1.036 365 G HN 0.520 nan 8.290 nan 0.000 0.513 366 T N -1.105 113.373 114.554 -0.127 0.000 2.918 366 T HA 0.171 4.521 4.350 -0.000 0.000 0.302 366 T C 0.576 175.212 174.700 -0.107 0.000 1.045 366 T CA -0.682 61.356 62.100 -0.104 0.000 1.114 366 T CB 0.805 69.642 68.868 -0.051 0.000 0.965 366 T HN 0.510 nan 8.240 nan 0.000 0.540 367 N N 1.825 120.457 118.700 -0.112 0.000 2.407 367 N HA 0.062 4.802 4.740 -0.000 0.000 0.250 367 N C -0.687 174.787 175.510 -0.060 0.000 1.236 367 N CA 0.041 53.029 53.050 -0.104 0.000 0.879 367 N CB 0.157 38.590 38.487 -0.091 0.000 1.088 367 N HN 0.528 nan 8.380 nan 0.000 0.450 368 L N 1.482 122.657 121.223 -0.080 0.000 2.319 368 L HA 0.427 4.767 4.340 -0.000 0.000 0.267 368 L C 0.254 177.057 176.870 -0.111 0.000 1.011 368 L CA -0.827 53.979 54.840 -0.057 0.000 0.818 368 L CB 2.003 44.051 42.059 -0.019 0.000 1.316 368 L HN 0.385 nan 8.230 nan 0.000 0.432 369 T N 0.834 115.358 114.554 -0.049 0.000 2.823 369 T HA 0.446 4.796 4.350 -0.000 0.000 0.279 369 T C -0.354 174.329 174.700 -0.028 0.000 0.998 369 T CA -0.436 61.635 62.100 -0.049 0.000 0.994 369 T CB 1.916 70.775 68.868 -0.014 0.000 0.960 369 T HN 0.181 nan 8.240 nan 0.000 0.448 370 V N 3.180 123.066 119.914 -0.047 0.000 2.406 370 V HA 0.534 4.654 4.120 -0.000 0.000 0.272 370 V C 0.312 176.404 176.094 -0.004 0.000 1.043 370 V CA -0.322 61.983 62.300 0.009 0.000 0.915 370 V CB 1.263 33.097 31.823 0.018 0.000 0.988 370 V HN 0.899 nan 8.190 nan 0.000 0.466 371 S N 3.585 119.259 115.700 -0.043 0.000 2.532 371 S HA 0.649 5.119 4.470 -0.000 0.000 0.299 371 S C 0.630 175.239 174.600 0.014 0.000 1.105 371 S CA 0.263 58.451 58.200 -0.019 0.000 1.018 371 S CB 1.289 64.476 63.200 -0.020 0.000 1.021 371 S HN 1.748 nan 8.310 nan 0.000 0.483 372 G N 4.369 113.219 108.800 0.083 0.000 2.323 372 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.292 372 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.292 372 G C 0.287 175.314 174.900 0.211 0.000 1.040 372 G CA 0.367 45.558 45.100 0.152 0.000 0.942 372 G HN 1.131 nan 8.290 nan 0.000 0.506 373 N N -1.455 117.330 118.700 0.142 0.000 2.714 373 N HA -0.221 4.519 4.740 -0.000 0.000 0.250 373 N C 0.203 175.838 175.510 0.208 0.000 1.117 373 N CA 2.300 55.435 53.050 0.142 0.000 0.719 373 N CB -1.755 36.793 38.487 0.102 0.000 1.081 373 N HN 1.448 nan 8.380 nan 0.000 0.557 374 H N -2.536 116.574 119.070 0.066 0.000 3.008 374 H HA 0.702 5.258 4.556 -0.000 0.000 0.354 374 H C -0.813 174.600 175.328 0.141 0.000 1.252 374 H CA -1.202 54.855 56.048 0.015 0.000 1.117 374 H CB 0.981 30.664 29.762 -0.132 0.000 1.857 374 H HN -0.002 nan 8.280 nan 0.000 0.547 375 F N -1.212 118.665 119.950 -0.122 0.000 2.608 375 F HA 0.535 5.062 4.527 -0.000 0.000 0.309 375 F C -1.878 173.902 175.800 -0.033 0.000 1.103 375 F CA -1.507 56.415 58.000 -0.130 0.000 0.954 375 F CB 1.022 39.974 39.000 -0.080 0.000 1.267 375 F HN 0.555 nan 8.300 nan 0.000 0.444 376 W N 2.627 124.010 121.300 0.138 0.000 2.316 376 W HA 0.718 5.378 4.660 -0.000 0.000 0.321 376 W C -0.285 176.402 176.519 0.280 0.000 1.203 376 W CA -0.208 57.217 57.345 0.132 0.000 1.214 376 W CB 1.810 31.341 29.460 0.117 0.000 1.169 376 W HN 0.870 nan 8.180 nan 0.000 0.561 377 A N 2.282 125.421 122.820 0.532 0.000 2.486 377 A HA 0.430 4.750 4.320 -0.000 0.000 0.300 377 A C -1.870 176.022 177.584 0.514 0.000 1.048 377 A CA -0.809 51.563 52.037 0.558 0.000 0.696 377 A CB 0.922 20.312 19.000 0.650 0.000 1.278 377 A HN 0.703 nan 8.150 nan 0.000 0.405 378 H N 1.411 120.690 119.070 0.348 0.000 2.580 378 H HA 0.607 5.163 4.556 -0.000 0.000 0.322 378 H C -0.881 174.606 175.328 0.266 0.000 1.082 378 H CA -0.002 56.203 56.048 0.262 0.000 1.383 378 H CB 0.566 30.429 29.762 0.169 0.000 1.450 378 H HN 0.493 nan 8.280 nan 0.000 0.505 379 L N 8.442 129.557 121.223 -0.180 0.000 2.295 379 L HA 0.353 4.693 4.340 -0.000 0.000 0.281 379 L C -2.255 174.539 176.870 -0.126 0.000 1.018 379 L CA -2.313 52.520 54.840 -0.012 0.000 0.841 379 L CB 1.318 43.413 42.059 0.061 0.000 1.218 379 L HN 0.578 nan 8.230 nan 0.000 0.424 380 P HA -0.017 nan 4.420 nan 0.000 0.268 380 P C -0.076 177.295 177.300 0.118 0.000 1.208 380 P CA -0.233 62.971 63.100 0.173 0.000 0.777 380 P CB 0.567 32.374 31.700 0.179 0.000 0.875 381 A N 3.286 126.187 122.820 0.136 0.000 2.587 381 A HA -0.060 4.259 4.320 -0.000 0.000 0.235 381 A C 0.530 178.220 177.584 0.177 0.000 1.044 381 A CA 0.238 52.351 52.037 0.127 0.000 0.754 381 A CB -0.753 18.321 19.000 0.124 0.000 0.968 381 A HN 0.653 nan 8.150 nan 0.000 0.509 382 Q N -0.378 119.524 119.800 0.170 0.000 2.448 382 Q HA -0.182 4.158 4.340 -0.000 0.000 0.356 382 Q C 0.086 176.341 176.000 0.424 0.000 1.430 382 Q CA 1.381 57.329 55.803 0.242 0.000 1.011 382 Q CB -2.285 26.622 28.738 0.282 0.000 1.203 382 Q HN 1.608 nan 8.270 nan 0.000 0.351 383 S N -2.449 113.424 115.700 0.287 0.000 2.596 383 S HA 0.811 5.280 4.470 -0.000 0.000 0.270 383 S C -0.869 173.823 174.600 0.153 0.000 1.155 383 S CA -0.399 57.974 58.200 0.289 0.000 0.827 383 S CB 3.158 66.460 63.200 0.168 0.000 1.130 383 S HN 0.490 nan 8.310 nan 0.000 0.467 384 V N 1.222 121.167 119.914 0.052 0.000 2.656 384 V HA 0.820 4.940 4.120 -0.000 0.000 0.307 384 V C -1.078 174.850 176.094 -0.277 0.000 1.051 384 V CA 0.045 62.249 62.300 -0.159 0.000 0.893 384 V CB 1.926 33.560 31.823 -0.316 0.000 0.999 384 V HN 1.155 nan 8.190 nan 0.000 0.426 385 T N 4.468 118.903 114.554 -0.199 0.000 2.841 385 T HA 0.517 4.867 4.350 -0.000 0.000 0.283 385 T C -0.457 174.081 174.700 -0.270 0.000 1.000 385 T CA -0.305 61.649 62.100 -0.243 0.000 0.977 385 T CB 1.530 70.133 68.868 -0.442 0.000 0.979 385 T HN 0.778 nan 8.240 nan 0.000 0.446 386 T N 3.528 117.962 114.554 -0.200 0.000 2.771 386 T HA 0.572 4.922 4.350 -0.000 0.000 0.281 386 T C -0.636 173.774 174.700 -0.485 0.000 0.982 386 T CA -0.391 61.484 62.100 -0.375 0.000 0.978 386 T CB 0.117 68.577 68.868 -0.679 0.000 0.930 386 T HN 0.312 nan 8.240 nan 0.000 0.447 387 F N 1.776 121.638 119.950 -0.147 0.000 2.422 387 F HA 0.604 5.130 4.527 -0.000 0.000 0.333 387 F C 0.156 175.911 175.800 -0.074 0.000 1.095 387 F CA -1.017 56.916 58.000 -0.111 0.000 1.038 387 F CB 1.320 40.233 39.000 -0.144 0.000 1.156 387 F HN 0.151 nan 8.300 nan 0.000 0.483 388 V N 3.858 123.879 119.914 0.178 0.000 2.409 388 V HA 0.361 4.481 4.120 -0.000 0.000 0.290 388 V C -0.665 175.487 176.094 0.095 0.000 1.017 388 V CA -0.792 61.614 62.300 0.177 0.000 0.841 388 V CB 1.540 33.542 31.823 0.298 0.000 1.003 388 V HN 0.504 nan 8.190 nan 0.000 0.426 389 V N 5.153 125.102 119.914 0.059 0.000 2.350 389 V HA 0.384 4.504 4.120 -0.000 0.000 0.276 389 V C 0.185 176.285 176.094 0.010 0.000 1.028 389 V CA -0.744 61.544 62.300 -0.019 0.000 0.860 389 V CB 1.409 33.221 31.823 -0.018 0.000 0.990 389 V HN 0.806 nan 8.190 nan 0.000 0.453 390 N N 5.441 124.135 118.700 -0.009 0.000 2.408 390 N HA 0.332 5.072 4.740 -0.000 0.000 0.257 390 N C 0.076 175.578 175.510 -0.014 0.000 1.064 390 N CA -0.325 52.722 53.050 -0.004 0.000 0.952 390 N CB 1.429 39.915 38.487 -0.003 0.000 1.093 390 N HN 0.570 nan 8.380 nan 0.000 0.490 391 R N 1.447 121.937 120.500 -0.016 0.000 2.637 391 R HA 0.262 4.601 4.340 -0.000 0.000 0.269 391 R C 1.355 177.648 176.300 -0.011 0.000 1.089 391 R CA -0.330 55.764 56.100 -0.009 0.000 1.177 391 R CB 1.067 31.361 30.300 -0.011 0.000 1.091 391 R HN 0.471 nan 8.270 nan 0.000 0.540 392 L N 0.514 121.741 121.223 0.007 0.000 2.425 392 L HA 0.035 4.375 4.340 -0.000 0.000 0.215 392 L C 0.718 177.603 176.870 0.024 0.000 1.065 392 L CA 0.290 55.140 54.840 0.016 0.000 0.842 392 L CB 0.049 42.121 42.059 0.022 0.000 1.033 392 L HN 0.626 nan 8.230 nan 0.000 0.474 393 E N 1.083 121.298 120.200 0.024 0.000 1.936 393 E HA 0.007 4.357 4.350 -0.000 0.000 0.267 393 E C -0.798 175.749 176.600 -0.088 0.000 1.076 393 E CA -0.193 56.225 56.400 0.031 0.000 0.870 393 E CB -0.004 29.756 29.700 0.100 0.000 1.093 393 E HN 0.333 nan 8.360 nan 0.000 0.411 394 H N 5.781 124.738 119.070 -0.189 0.000 2.652 394 H HA 0.115 4.671 4.556 -0.000 0.000 0.298 394 H C 0.210 175.407 175.328 -0.217 0.000 1.076 394 H CA -0.610 55.260 56.048 -0.297 0.000 1.360 394 H CB 0.591 30.265 29.762 -0.147 0.000 1.421 394 H HN 0.561 nan 8.280 nan 0.000 0.464 395 H N 3.729 122.854 119.070 0.092 0.000 3.441 395 H HA -0.008 4.548 4.556 -0.000 0.000 0.214 395 H C 1.416 176.688 175.328 -0.093 0.000 1.455 395 H CA 0.086 56.124 56.048 -0.016 0.000 1.762 395 H CB -0.590 29.208 29.762 0.061 0.000 1.361 395 H HN 0.781 nan 8.280 nan 0.000 0.736 396 H N 1.366 120.525 119.070 0.147 0.000 1.452 396 H HA -0.274 4.282 4.556 -0.000 0.000 0.090 396 H C 0.428 175.789 175.328 0.055 0.000 1.113 396 H CA 2.412 58.520 56.048 0.100 0.000 1.901 396 H CB -1.239 28.622 29.762 0.165 0.000 2.257 396 H HN 0.843 nan 8.280 nan 0.000 0.961 397 H N -0.278 118.796 119.070 0.007 0.000 2.855 397 H HA 0.343 4.899 4.556 -0.000 0.000 0.363 397 H C 0.393 175.667 175.328 -0.089 0.000 1.185 397 H CA -0.072 55.898 56.048 -0.131 0.000 1.174 397 H CB 1.384 31.029 29.762 -0.195 0.000 1.857 397 H HN 0.760 nan 8.280 nan 0.000 0.565 398 H N 0.000 119.071 119.070 0.001 0.000 2.539 398 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 398 H CA 0.000 56.014 56.048 -0.057 0.000 1.023 398 H CB 0.000 29.724 29.762 -0.064 0.000 1.292 398 H HN 0.000 nan 8.280 nan 0.000 0.496