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 3l7z_1_F DATA FIRST_RESID 10 DATA SEQUENCE VLQPRSIVVP GELLAEGEFQ IPWSPYILKI NSKYYSTVVG LFDVKDTQFE DATA SEQUENCE VIPLEGSFYY PKINDIVIGL VEDVEIYGWV VDIKAPYKAY LPASNLLGRS DATA SEQUENCE INXXXXXRRY LDVGDYVIAR IENFDRSIDP VLSVKGKDLG RVSNGIVIDI DATA SEQUENCE MPVKVPRVIG XXXXMYETLT SKSGcSIFVA NNGRIWATcP SXXSEEILIE DATA SEQUENCE AIRKIENESH IKXXXXXXKQ FIEEKLGERN AS 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.081 176.094 -0.022 0.000 1.182 10 V CA 0.000 62.302 62.300 0.004 0.000 1.235 10 V CB 0.000 31.869 31.823 0.076 0.000 1.184 11 L N 3.619 124.778 121.223 -0.108 0.000 3.174 11 L HA 0.517 4.860 4.340 0.006 0.000 0.283 11 L C 0.305 177.124 176.870 -0.085 0.000 1.187 11 L CA 0.590 55.371 54.840 -0.099 0.000 1.018 11 L CB 0.782 42.753 42.059 -0.148 0.000 1.433 11 L HN 0.672 nan 8.230 nan 0.000 0.593 12 Q N -1.201 118.563 119.800 -0.059 0.000 2.379 12 Q HA 0.403 4.747 4.340 0.006 0.000 0.278 12 Q C -2.061 174.015 176.000 0.127 0.000 1.068 12 Q CA -1.587 54.216 55.803 0.000 0.000 0.816 12 Q CB 2.551 31.230 28.738 -0.098 0.000 1.387 12 Q HN -0.215 nan 8.270 nan 0.000 0.413 13 P HA 0.004 nan 4.420 nan 0.000 0.200 13 P C -0.343 177.006 177.300 0.081 0.000 1.048 13 P CA 0.392 63.534 63.100 0.069 0.000 0.734 13 P CB 0.304 32.026 31.700 0.036 0.000 0.648 14 R N -0.204 120.329 120.500 0.055 0.000 3.135 14 R HA 0.348 4.691 4.340 0.006 0.000 0.343 14 R C -0.624 175.715 176.300 0.064 0.000 1.227 14 R CA -0.084 56.037 56.100 0.036 0.000 1.227 14 R CB -0.240 30.059 30.300 -0.001 0.000 1.436 14 R HN 0.154 nan 8.270 nan 0.000 0.595 15 S N 1.249 117.021 115.700 0.120 0.000 2.592 15 S HA 0.266 4.739 4.470 0.006 0.000 0.271 15 S C 0.417 175.059 174.600 0.069 0.000 1.326 15 S CA -0.522 57.722 58.200 0.075 0.000 1.024 15 S CB 0.914 64.140 63.200 0.043 0.000 0.921 15 S HN 0.254 nan 8.310 nan 0.000 0.527 16 I N 2.767 123.357 120.570 0.033 0.000 2.517 16 I HA 0.161 4.335 4.170 0.006 0.000 0.285 16 I C 0.301 176.422 176.117 0.007 0.000 1.106 16 I CA 0.242 61.556 61.300 0.023 0.000 1.402 16 I CB -0.073 37.938 38.000 0.018 0.000 1.399 16 I HN 0.286 nan 8.210 nan 0.000 0.535 17 V N 7.993 127.911 119.914 0.007 0.000 2.769 17 V HA 0.589 4.712 4.120 0.006 0.000 0.312 17 V C -0.342 175.744 176.094 -0.013 0.000 1.058 17 V CA -0.524 61.762 62.300 -0.024 0.000 0.952 17 V CB 2.895 34.691 31.823 -0.046 0.000 1.019 17 V HN 0.512 nan 8.190 nan 0.000 0.445 18 V N 6.113 126.017 119.914 -0.017 0.000 3.046 18 V HA 0.684 4.808 4.120 0.006 0.000 0.316 18 V C -2.374 173.729 176.094 0.016 0.000 1.104 18 V CA -2.305 59.996 62.300 0.002 0.000 1.006 18 V CB 3.035 34.858 31.823 0.001 0.000 1.058 18 V HN 0.889 nan 8.190 nan 0.000 0.440 19 P HA 0.297 nan 4.420 nan 0.000 0.276 19 P C 0.511 177.833 177.300 0.037 0.000 1.230 19 P CA 1.142 64.266 63.100 0.039 0.000 0.776 19 P CB 1.003 32.727 31.700 0.039 0.000 0.888 20 G N 1.780 110.617 108.800 0.060 0.000 2.195 20 G HA2 -0.248 3.715 3.960 0.006 0.000 0.246 20 G HA3 -0.248 3.715 3.960 0.006 0.000 0.246 20 G C 0.134 175.150 174.900 0.193 0.000 0.984 20 G CA 0.037 45.177 45.100 0.066 0.000 0.633 20 G HN 0.637 nan 8.290 nan 0.000 0.525 21 E N 0.437 120.710 120.200 0.122 0.000 2.338 21 E HA 0.491 4.845 4.350 0.006 0.000 0.272 21 E C 0.610 177.208 176.600 -0.004 0.000 1.029 21 E CA -0.676 55.753 56.400 0.047 0.000 0.872 21 E CB 0.370 30.044 29.700 -0.044 0.000 1.015 21 E HN 0.301 nan 8.360 nan 0.000 0.417 22 L N 6.453 127.607 121.223 -0.115 0.000 2.360 22 L HA 0.068 4.412 4.340 0.006 0.000 0.276 22 L C 0.457 177.072 176.870 -0.425 0.000 1.121 22 L CA -0.082 54.531 54.840 -0.378 0.000 0.845 22 L CB 0.451 42.319 42.059 -0.318 0.000 1.143 22 L HN 0.838 nan 8.230 nan 0.000 0.452 23 L N 4.999 125.908 121.223 -0.525 0.000 2.276 23 L HA 0.381 4.725 4.340 0.006 0.000 0.194 23 L C 0.582 177.068 176.870 -0.641 0.000 1.099 23 L CA 0.297 54.661 54.840 -0.794 0.000 0.800 23 L CB -0.170 41.336 42.059 -0.922 0.000 0.994 23 L HN 0.668 nan 8.230 nan 0.000 0.475 24 A N -0.183 122.378 122.820 -0.432 0.000 2.475 24 A HA 0.634 4.957 4.320 0.006 0.000 0.301 24 A C -1.276 176.367 177.584 0.098 0.000 1.059 24 A CA -0.437 51.472 52.037 -0.214 0.000 0.710 24 A CB 1.392 20.104 19.000 -0.481 0.000 1.288 24 A HN 0.186 nan 8.150 nan 0.000 0.408 25 E N 0.343 120.662 120.200 0.198 0.000 2.187 25 E HA 0.627 4.980 4.350 0.006 0.000 0.268 25 E C 0.067 176.906 176.600 0.398 0.000 0.896 25 E CA -0.063 56.479 56.400 0.236 0.000 0.766 25 E CB 2.084 31.845 29.700 0.101 0.000 1.142 25 E HN 1.626 nan 8.360 nan 0.000 0.408 26 G N 2.204 111.231 108.800 0.378 0.000 2.440 26 G HA2 -0.115 3.848 3.960 0.006 0.000 0.684 26 G HA3 -0.115 3.848 3.960 0.006 0.000 0.684 26 G C -1.227 173.885 174.900 0.353 0.000 1.309 26 G CA -1.155 44.103 45.100 0.263 0.000 0.931 26 G HN 0.428 nan 8.290 nan 0.000 0.612 27 E N -0.090 120.158 120.200 0.081 0.000 2.180 27 E HA 0.603 4.957 4.350 0.006 0.000 0.283 27 E C -0.413 176.133 176.600 -0.091 0.000 1.061 27 E CA 0.227 56.696 56.400 0.115 0.000 0.861 27 E CB 0.474 30.197 29.700 0.039 0.000 1.056 27 E HN 0.370 nan 8.360 nan 0.000 0.407 28 F N 1.105 121.166 119.950 0.185 0.000 2.598 28 F HA 0.303 4.834 4.527 0.006 0.000 0.327 28 F C 0.398 176.200 175.800 0.003 0.000 1.057 28 F CA -1.058 56.947 58.000 0.009 0.000 0.957 28 F CB 1.605 40.471 39.000 -0.223 0.000 1.278 28 F HN 0.154 nan 8.300 nan 0.000 0.484 29 Q N 2.466 122.341 119.800 0.124 0.000 2.901 29 Q HA 0.370 4.714 4.340 0.006 0.000 0.265 29 Q C -1.368 174.621 176.000 -0.019 0.000 1.263 29 Q CA -0.017 55.823 55.803 0.061 0.000 1.088 29 Q CB -0.359 28.400 28.738 0.035 0.000 1.339 29 Q HN 0.312 nan 8.270 nan 0.000 0.546 30 I N 3.709 124.249 120.570 -0.049 0.000 2.396 30 I HA 0.387 4.560 4.170 0.006 0.000 0.292 30 I C -1.725 174.396 176.117 0.007 0.000 0.999 30 I CA -2.329 58.877 61.300 -0.158 0.000 1.310 30 I CB 0.566 38.365 38.000 -0.335 0.000 1.404 30 I HN 0.444 nan 8.210 nan 0.000 0.496 31 P HA 0.021 nan 4.420 nan 0.000 0.271 31 P C -0.640 176.747 177.300 0.146 0.000 1.218 31 P CA -0.415 62.741 63.100 0.094 0.000 0.780 31 P CB 0.685 32.428 31.700 0.071 0.000 0.901 32 W N 2.408 123.740 121.300 0.055 0.000 2.181 32 W HA 0.313 4.976 4.660 0.006 0.000 0.335 32 W C -0.059 176.491 176.519 0.051 0.000 1.310 32 W CA 1.012 58.395 57.345 0.063 0.000 1.226 32 W CB 0.598 30.091 29.460 0.054 0.000 1.155 32 W HN 0.381 nan 8.180 nan 0.000 0.565 33 S N 5.975 121.003 115.700 -1.119 0.000 2.537 33 S HA 0.399 4.873 4.470 0.006 0.000 0.270 33 S C -1.824 171.791 174.600 -1.642 0.000 1.142 33 S CA -1.310 56.197 58.200 -1.155 0.000 0.870 33 S CB 1.824 64.775 63.200 -0.416 0.000 1.112 33 S HN 0.428 nan 8.310 nan 0.000 0.466 34 P HA 0.037 nan 4.420 nan 0.000 0.233 34 P C 0.406 177.275 177.300 -0.718 0.000 1.167 34 P CA 0.794 63.243 63.100 -1.084 0.000 0.770 34 P CB -0.172 30.827 31.700 -1.169 0.000 0.837 35 Y N -0.255 119.848 120.300 -0.327 0.000 2.523 35 Y HA 0.243 4.796 4.550 0.006 0.000 0.279 35 Y C 1.493 177.350 175.900 -0.072 0.000 1.139 35 Y CA -0.150 57.858 58.100 -0.153 0.000 1.296 35 Y CB -0.361 38.031 38.460 -0.114 0.000 1.045 35 Y HN -0.135 nan 8.280 nan 0.000 0.538 36 I N 0.690 121.252 120.570 -0.014 0.000 2.465 36 I HA 0.327 4.501 4.170 0.006 0.000 0.291 36 I C -1.314 174.839 176.117 0.061 0.000 1.014 36 I CA -0.999 60.358 61.300 0.096 0.000 1.093 36 I CB 2.352 40.473 38.000 0.202 0.000 1.267 36 I HN -0.181 nan 8.210 nan 0.000 0.431 37 L N 6.719 128.028 121.223 0.144 0.000 2.341 37 L HA 0.487 4.830 4.340 0.006 0.000 0.278 37 L C -0.488 176.471 176.870 0.147 0.000 1.005 37 L CA -0.278 54.640 54.840 0.131 0.000 0.818 37 L CB 1.455 43.575 42.059 0.101 0.000 1.259 37 L HN 0.487 nan 8.230 nan 0.000 0.418 38 K N 5.755 126.179 120.400 0.040 0.000 2.240 38 K HA 0.592 4.915 4.320 0.006 0.000 0.271 38 K C -1.453 175.128 176.600 -0.031 0.000 1.018 38 K CA -0.414 55.775 56.287 -0.163 0.000 0.874 38 K CB 0.719 32.987 32.500 -0.386 0.000 1.098 38 K HN 0.638 nan 8.250 nan 0.000 0.458 39 I N 5.470 126.062 120.570 0.036 0.000 2.410 39 I HA 0.190 4.363 4.170 0.006 0.000 0.286 39 I C 0.050 176.197 176.117 0.049 0.000 1.009 39 I CA -0.786 60.550 61.300 0.060 0.000 1.111 39 I CB 1.510 39.560 38.000 0.084 0.000 1.262 39 I HN 0.883 nan 8.210 nan 0.000 0.443 40 N N 3.696 122.407 118.700 0.018 0.000 2.869 40 N HA -0.299 4.444 4.740 0.006 0.000 0.185 40 N C 0.974 176.484 175.510 0.000 0.000 0.446 40 N CA 2.309 55.370 53.050 0.019 0.000 1.773 40 N CB -1.022 37.490 38.487 0.041 0.000 1.411 40 N HN 0.762 nan 8.380 nan 0.000 0.389 41 S N -0.281 115.429 115.700 0.015 0.000 2.733 41 S HA 0.324 4.797 4.470 0.006 0.000 0.247 41 S C -0.024 174.601 174.600 0.042 0.000 1.043 41 S CA -0.357 57.865 58.200 0.037 0.000 1.066 41 S CB 1.146 64.394 63.200 0.081 0.000 1.045 41 S HN 0.360 nan 8.310 nan 0.000 0.586 42 K N 1.454 121.840 120.400 -0.024 0.000 2.183 42 K HA 0.430 4.753 4.320 0.006 0.000 0.274 42 K C -1.625 174.844 176.600 -0.218 0.000 1.009 42 K CA -0.469 55.760 56.287 -0.097 0.000 0.888 42 K CB 0.974 33.375 32.500 -0.165 0.000 1.078 42 K HN 0.222 nan 8.250 nan 0.000 0.459 43 Y N 1.963 122.159 120.300 -0.173 0.000 2.326 43 Y HA 0.241 4.794 4.550 0.006 0.000 0.337 43 Y C -0.411 175.300 175.900 -0.316 0.000 1.023 43 Y CA -0.406 57.644 58.100 -0.083 0.000 1.143 43 Y CB 0.745 39.241 38.460 0.059 0.000 1.183 43 Y HN 0.419 nan 8.280 nan 0.000 0.485 44 Y N 0.286 120.638 120.300 0.087 0.000 2.509 44 Y HA 0.413 4.966 4.550 0.006 0.000 0.341 44 Y C 0.316 176.227 175.900 0.019 0.000 1.038 44 Y CA -1.043 57.062 58.100 0.009 0.000 1.089 44 Y CB 1.971 40.429 38.460 -0.004 0.000 1.241 44 Y HN 0.459 nan 8.280 nan 0.000 0.468 45 S N 0.141 115.918 115.700 0.128 0.000 2.565 45 S HA 0.170 4.643 4.470 0.006 0.000 0.274 45 S C 0.879 175.546 174.600 0.110 0.000 1.309 45 S CA 0.043 58.300 58.200 0.095 0.000 1.043 45 S CB 0.399 63.615 63.200 0.027 0.000 0.939 45 S HN 0.856 nan 8.310 nan 0.000 0.504 46 T N 1.187 115.805 114.554 0.107 0.000 3.040 46 T HA 0.324 4.677 4.350 0.006 0.000 0.250 46 T C 0.429 175.186 174.700 0.094 0.000 1.058 46 T CA 0.393 62.545 62.100 0.086 0.000 0.988 46 T CB -0.478 68.428 68.868 0.064 0.000 0.993 46 T HN 0.725 nan 8.240 nan 0.000 0.519 47 V N -1.982 117.994 119.914 0.104 0.000 3.160 47 V HA 0.787 4.911 4.120 0.006 0.000 0.310 47 V C -0.304 175.814 176.094 0.040 0.000 1.181 47 V CA -1.475 60.878 62.300 0.088 0.000 1.047 47 V CB 1.731 33.630 31.823 0.127 0.000 1.068 47 V HN -0.047 nan 8.190 nan 0.000 0.441 48 V N 1.995 121.924 119.914 0.024 0.000 2.479 48 V HA 0.719 4.842 4.120 0.006 0.000 0.281 48 V C 0.984 177.060 176.094 -0.029 0.000 1.031 48 V CA 1.476 63.779 62.300 0.004 0.000 1.038 48 V CB -0.192 31.637 31.823 0.011 0.000 0.981 48 V HN 1.481 nan 8.190 nan 0.000 0.478 49 G N 3.887 112.670 108.800 -0.028 0.000 2.554 49 G HA2 0.537 4.500 3.960 0.006 0.000 0.306 49 G HA3 0.537 4.500 3.960 0.006 0.000 0.306 49 G C -2.024 172.864 174.900 -0.019 0.000 1.320 49 G CA -0.846 44.219 45.100 -0.059 0.000 0.800 49 G HN 0.568 nan 8.290 nan 0.000 0.481 50 L N 0.531 121.737 121.223 -0.028 0.000 2.305 50 L HA 0.769 5.112 4.340 0.006 0.000 0.284 50 L C -1.110 175.795 176.870 0.059 0.000 1.013 50 L CA -0.987 53.859 54.840 0.011 0.000 0.819 50 L CB 1.149 43.194 42.059 -0.023 0.000 1.227 50 L HN 0.429 nan 8.230 nan 0.000 0.417 51 F N 4.724 124.630 119.950 -0.072 0.000 2.421 51 F HA 0.388 4.919 4.527 0.006 0.000 0.358 51 F C -0.189 175.574 175.800 -0.062 0.000 1.115 51 F CA -0.277 57.675 58.000 -0.081 0.000 1.160 51 F CB 0.437 39.365 39.000 -0.120 0.000 1.123 51 F HN 0.563 nan 8.300 nan 0.000 0.508 52 D N 4.829 124.916 120.400 -0.521 0.000 2.256 52 D HA 0.521 5.165 4.640 0.006 0.000 0.246 52 D C -1.475 174.507 176.300 -0.531 0.000 1.042 52 D CA -0.290 53.464 54.000 -0.409 0.000 0.841 52 D CB 1.947 42.626 40.800 -0.202 0.000 1.223 52 D HN 0.266 nan 8.370 nan 0.000 0.470 53 V N 4.137 123.834 119.914 -0.362 0.000 2.487 53 V HA 0.512 4.636 4.120 0.006 0.000 0.298 53 V C -0.526 175.500 176.094 -0.114 0.000 1.028 53 V CA -0.844 61.312 62.300 -0.241 0.000 0.860 53 V CB 1.562 33.273 31.823 -0.185 0.000 0.991 53 V HN 0.659 nan 8.190 nan 0.000 0.427 54 K N 2.168 122.524 120.400 -0.073 0.000 2.832 54 K HA 0.530 4.853 4.320 0.006 0.000 0.243 54 K C -0.489 176.097 176.600 -0.023 0.000 1.117 54 K CA -0.667 55.593 56.287 -0.044 0.000 1.068 54 K CB 1.254 33.724 32.500 -0.050 0.000 1.286 54 K HN 0.483 nan 8.250 nan 0.000 0.553 55 D N 0.419 120.817 120.400 -0.003 0.000 4.590 55 D HA -0.322 4.321 4.640 0.006 0.000 0.236 55 D C 0.037 176.346 176.300 0.014 0.000 0.534 55 D CA 2.895 56.901 54.000 0.010 0.000 1.368 55 D CB -1.223 39.578 40.800 0.003 0.000 0.860 55 D HN 0.792 nan 8.370 nan 0.000 0.382 56 T N 0.142 114.692 114.554 -0.005 0.000 2.761 56 T HA 0.418 4.771 4.350 0.006 0.000 0.296 56 T C 0.466 175.128 174.700 -0.063 0.000 0.934 56 T CA 0.128 62.217 62.100 -0.018 0.000 1.091 56 T CB 1.380 70.236 68.868 -0.020 0.000 0.896 56 T HN 0.618 nan 8.240 nan 0.000 0.515 57 Q N 1.127 120.866 119.800 -0.102 0.000 0.429 57 Q HA -0.229 4.114 4.340 0.006 0.000 0.335 57 Q C -1.012 174.815 176.000 -0.289 0.000 1.091 57 Q CA 0.723 56.330 55.803 -0.325 0.000 0.215 57 Q CB -1.554 26.962 28.738 -0.370 0.000 5.634 57 Q HN 0.906 nan 8.270 nan 0.000 0.310 58 F N -1.062 118.760 119.950 -0.213 0.000 2.706 58 F HA 0.886 5.416 4.527 0.006 0.000 0.328 58 F C -0.363 175.311 175.800 -0.211 0.000 1.123 58 F CA -0.578 57.237 58.000 -0.307 0.000 0.978 58 F CB 1.275 39.993 39.000 -0.470 0.000 1.404 58 F HN 0.944 nan 8.300 nan 0.000 0.497 59 E N -0.950 119.308 120.200 0.098 0.000 2.429 59 E HA 0.642 4.996 4.350 0.006 0.000 0.280 59 E C -2.268 174.400 176.600 0.113 0.000 1.068 59 E CA -1.270 55.202 56.400 0.119 0.000 0.837 59 E CB 2.300 32.015 29.700 0.025 0.000 1.357 59 E HN 0.463 nan 8.360 nan 0.000 0.455 60 V N 1.874 121.871 119.914 0.138 0.000 2.326 60 V HA 0.320 4.443 4.120 0.006 0.000 0.281 60 V C -0.615 175.390 176.094 -0.148 0.000 1.015 60 V CA -0.619 61.724 62.300 0.070 0.000 0.823 60 V CB 0.685 32.587 31.823 0.130 0.000 1.009 60 V HN 0.532 nan 8.190 nan 0.000 0.436 61 I N 9.025 129.496 120.570 -0.165 0.000 2.396 61 I HA 0.262 4.435 4.170 0.006 0.000 0.289 61 I C -1.807 174.101 176.117 -0.348 0.000 1.056 61 I CA -1.540 59.599 61.300 -0.268 0.000 1.365 61 I CB 0.757 38.664 38.000 -0.155 0.000 1.407 61 I HN 0.414 nan 8.210 nan 0.000 0.509 62 P HA 0.076 nan 4.420 nan 0.000 0.271 62 P C 0.147 177.301 177.300 -0.243 0.000 1.218 62 P CA 0.037 62.863 63.100 -0.457 0.000 0.780 62 P CB 1.192 32.531 31.700 -0.600 0.000 0.901 63 L N -0.115 121.014 121.223 -0.157 0.000 2.781 63 L HA 0.306 4.650 4.340 0.006 0.000 0.245 63 L C 0.913 177.738 176.870 -0.075 0.000 1.118 63 L CA 0.356 55.136 54.840 -0.101 0.000 0.918 63 L CB 0.256 42.280 42.059 -0.058 0.000 1.246 63 L HN 0.346 nan 8.230 nan 0.000 0.526 64 E N -0.255 119.899 120.200 -0.078 0.000 2.288 64 E HA 0.695 5.048 4.350 0.006 0.000 0.268 64 E C -0.365 176.185 176.600 -0.084 0.000 0.885 64 E CA 0.097 56.470 56.400 -0.045 0.000 0.767 64 E CB 2.141 31.841 29.700 -0.002 0.000 1.220 64 E HN 0.098 nan 8.360 nan 0.000 0.427 65 G N 0.634 109.400 108.800 -0.057 0.000 2.459 65 G HA2 0.086 4.049 3.960 0.006 0.000 0.685 65 G HA3 0.086 4.049 3.960 0.006 0.000 0.685 65 G C -0.137 174.707 174.900 -0.094 0.000 1.303 65 G CA -0.125 44.920 45.100 -0.091 0.000 0.907 65 G HN 0.860 nan 8.290 nan 0.000 0.632 66 S N -1.067 114.628 115.700 -0.008 0.000 2.749 66 S HA 0.611 5.084 4.470 0.006 0.000 0.246 66 S C 0.192 174.873 174.600 0.134 0.000 1.023 66 S CA 0.413 58.643 58.200 0.051 0.000 1.012 66 S CB -0.238 63.021 63.200 0.098 0.000 0.942 66 S HN 1.852 nan 8.310 nan 0.000 0.531 67 F N 0.020 120.036 119.950 0.109 0.000 2.556 67 F HA 0.820 5.350 4.527 0.005 0.000 0.327 67 F C -0.729 175.197 175.800 0.210 0.000 1.059 67 F CA -2.081 56.001 58.000 0.138 0.000 0.953 67 F CB 0.538 39.604 39.000 0.109 0.000 1.227 67 F HN 0.057 nan 8.300 nan 0.000 0.478 68 Y N 2.558 123.033 120.300 0.291 0.000 2.323 68 Y HA 0.408 4.962 4.550 0.006 0.000 0.331 68 Y C -1.556 174.564 175.900 0.368 0.000 1.092 68 Y CA -1.829 56.398 58.100 0.212 0.000 1.150 68 Y CB 0.782 39.310 38.460 0.114 0.000 1.200 68 Y HN 0.696 nan 8.280 nan 0.000 0.472 69 Y N 8.762 128.805 120.300 -0.428 0.000 2.367 69 Y HA 0.443 4.997 4.550 0.006 0.000 0.342 69 Y C -2.349 172.975 175.900 -0.958 0.000 0.979 69 Y CA -3.122 54.751 58.100 -0.379 0.000 1.161 69 Y CB 0.810 39.255 38.460 -0.025 0.000 1.155 69 Y HN 0.547 nan 8.280 nan 0.000 0.503 70 P HA 0.046 nan 4.420 nan 0.000 0.262 70 P C -1.111 175.918 177.300 -0.450 0.000 1.199 70 P CA 0.301 62.834 63.100 -0.945 0.000 0.763 70 P CB 0.440 31.223 31.700 -1.529 0.000 0.790 71 K N 3.892 124.238 120.400 -0.090 0.000 2.345 71 K HA 0.417 4.741 4.320 0.006 0.000 0.255 71 K C 0.276 176.976 176.600 0.167 0.000 0.934 71 K CA -0.933 55.437 56.287 0.138 0.000 0.801 71 K CB 2.054 34.672 32.500 0.197 0.000 1.137 71 K HN 0.398 nan 8.250 nan 0.000 0.424 72 I N 3.193 123.873 120.570 0.183 0.000 2.775 72 I HA -0.176 3.998 4.170 0.006 0.000 0.290 72 I C 0.851 177.048 176.117 0.133 0.000 1.203 72 I CA 0.562 61.954 61.300 0.154 0.000 1.433 72 I CB -0.041 38.043 38.000 0.141 0.000 1.354 72 I HN 0.707 nan 8.210 nan 0.000 0.579 73 N N 2.199 120.969 118.700 0.117 0.000 2.984 73 N HA -0.157 4.586 4.740 0.006 0.000 0.227 73 N C -0.335 175.242 175.510 0.111 0.000 0.903 73 N CA 0.811 53.922 53.050 0.101 0.000 0.995 73 N CB -1.132 37.408 38.487 0.088 0.000 1.065 73 N HN 0.656 nan 8.380 nan 0.000 0.585 74 D N 1.035 121.519 120.400 0.139 0.000 2.372 74 D HA 0.308 4.952 4.640 0.006 0.000 0.243 74 D C 0.498 176.868 176.300 0.118 0.000 1.121 74 D CA -0.147 53.941 54.000 0.147 0.000 0.898 74 D CB 0.845 41.789 40.800 0.240 0.000 1.202 74 D HN 0.225 nan 8.370 nan 0.000 0.428 75 I N 2.744 123.377 120.570 0.106 0.000 2.315 75 I HA 0.299 4.472 4.170 0.006 0.000 0.291 75 I C -0.796 175.361 176.117 0.067 0.000 1.006 75 I CA -0.435 60.943 61.300 0.130 0.000 1.265 75 I CB 0.629 38.784 38.000 0.258 0.000 1.387 75 I HN 0.161 nan 8.210 nan 0.000 0.475 76 V N 6.648 126.589 119.914 0.045 0.000 2.735 76 V HA 0.635 4.759 4.120 0.006 0.000 0.310 76 V C -0.421 175.689 176.094 0.027 0.000 1.061 76 V CA -0.809 61.468 62.300 -0.039 0.000 0.913 76 V CB 1.638 33.403 31.823 -0.097 0.000 1.005 76 V HN 0.783 nan 8.190 nan 0.000 0.428 77 I N 2.044 122.622 120.570 0.012 0.000 2.355 77 I HA 0.939 5.113 4.170 0.006 0.000 0.288 77 I C 0.208 176.362 176.117 0.063 0.000 0.999 77 I CA -0.195 61.122 61.300 0.028 0.000 1.163 77 I CB 0.998 39.002 38.000 0.007 0.000 1.316 77 I HN 0.871 nan 8.210 nan 0.000 0.454 78 G N 5.858 114.717 108.800 0.098 0.000 2.597 78 G HA2 0.651 4.615 3.960 0.006 0.000 0.317 78 G HA3 0.651 4.615 3.960 0.006 0.000 0.317 78 G C -1.584 173.405 174.900 0.149 0.000 1.230 78 G CA -0.848 44.325 45.100 0.122 0.000 0.996 78 G HN 0.608 nan 8.290 nan 0.000 0.490 79 L N 0.806 122.058 121.223 0.048 0.000 2.325 79 L HA 0.560 4.904 4.340 0.006 0.000 0.281 79 L C -0.144 176.676 176.870 -0.084 0.000 1.004 79 L CA -0.682 54.081 54.840 -0.128 0.000 0.823 79 L CB 1.830 43.772 42.059 -0.195 0.000 1.236 79 L HN 0.262 nan 8.230 nan 0.000 0.415 80 V N 6.177 126.020 119.914 -0.119 0.000 2.485 80 V HA 0.116 4.240 4.120 0.006 0.000 0.287 80 V C 0.885 176.964 176.094 -0.025 0.000 1.022 80 V CA 0.337 62.609 62.300 -0.047 0.000 1.067 80 V CB 0.435 32.207 31.823 -0.085 0.000 0.967 80 V HN 0.923 nan 8.190 nan 0.000 0.479 81 E N 2.285 122.504 120.200 0.032 0.000 2.332 81 E HA 0.144 4.498 4.350 0.006 0.000 0.202 81 E C -0.154 176.480 176.600 0.056 0.000 0.877 81 E CA 0.095 56.513 56.400 0.031 0.000 0.979 81 E CB 0.723 30.445 29.700 0.038 0.000 0.969 81 E HN 0.730 nan 8.360 nan 0.000 0.495 82 D N 0.102 120.557 120.400 0.093 0.000 2.934 82 D HA 0.190 4.834 4.640 0.006 0.000 0.230 82 D C -1.739 174.639 176.300 0.129 0.000 1.204 82 D CA -0.599 53.456 54.000 0.093 0.000 0.873 82 D CB 2.520 43.366 40.800 0.077 0.000 1.645 82 D HN -0.119 nan 8.370 nan 0.000 0.502 83 V N 3.668 123.642 119.914 0.100 0.000 2.328 83 V HA 0.440 4.563 4.120 0.006 0.000 0.278 83 V C 0.003 176.051 176.094 -0.077 0.000 1.021 83 V CA -0.153 62.163 62.300 0.025 0.000 0.838 83 V CB 0.940 32.834 31.823 0.118 0.000 0.999 83 V HN 0.535 nan 8.190 nan 0.000 0.447 84 E N 4.562 124.682 120.200 -0.135 0.000 3.188 84 E HA 0.274 4.627 4.350 0.006 0.000 0.262 84 E C 1.203 177.668 176.600 -0.227 0.000 1.341 84 E CA 0.126 56.460 56.400 -0.110 0.000 1.140 84 E CB 1.073 30.786 29.700 0.020 0.000 1.306 84 E HN 0.808 nan 8.360 nan 0.000 0.694 85 I N -2.486 117.917 120.570 -0.278 0.000 2.716 85 I HA -0.094 4.080 4.170 0.006 0.000 0.259 85 I C 1.042 176.869 176.117 -0.484 0.000 1.172 85 I CA 1.006 62.043 61.300 -0.439 0.000 1.478 85 I CB -0.008 37.634 38.000 -0.597 0.000 1.104 85 I HN 0.341 nan 8.210 nan 0.000 0.439 86 Y N 1.766 122.005 120.300 -0.102 0.000 2.444 86 Y HA 0.612 5.165 4.550 0.006 0.000 0.249 86 Y C 1.180 176.940 175.900 -0.233 0.000 1.134 86 Y CA -0.316 57.729 58.100 -0.092 0.000 1.261 86 Y CB 0.570 39.054 38.460 0.040 0.000 1.143 86 Y HN 0.293 nan 8.280 nan 0.000 0.523 87 G N -1.924 106.673 108.800 -0.338 0.000 2.428 87 G HA2 0.263 4.227 3.960 0.006 0.000 0.305 87 G HA3 0.263 4.227 3.960 0.006 0.000 0.305 87 G C -2.035 172.328 174.900 -0.895 0.000 1.260 87 G CA -0.993 43.613 45.100 -0.824 0.000 0.853 87 G HN -0.041 nan 8.290 nan 0.000 0.480 88 W N 0.789 121.854 121.300 -0.392 0.000 2.656 88 W HA 0.551 5.214 4.660 0.006 0.000 0.327 88 W C -0.442 175.965 176.519 -0.186 0.000 1.041 88 W CA -0.779 56.445 57.345 -0.201 0.000 1.229 88 W CB 1.953 31.334 29.460 -0.132 0.000 1.397 88 W HN 0.291 nan 8.180 nan 0.000 0.479 89 V N 4.191 124.208 119.914 0.172 0.000 2.508 89 V HA 0.171 4.295 4.120 0.006 0.000 0.281 89 V C 0.129 176.314 176.094 0.152 0.000 1.041 89 V CA -0.291 62.124 62.300 0.191 0.000 1.016 89 V CB 0.768 32.699 31.823 0.180 0.000 0.984 89 V HN 0.257 nan 8.190 nan 0.000 0.478 90 V N 4.040 124.036 119.914 0.138 0.000 2.444 90 V HA 0.308 4.432 4.120 0.006 0.000 0.294 90 V C -0.326 175.826 176.094 0.097 0.000 1.022 90 V CA -0.800 61.557 62.300 0.096 0.000 0.850 90 V CB 1.962 33.831 31.823 0.077 0.000 0.992 90 V HN 0.962 nan 8.190 nan 0.000 0.426 91 D N 4.478 124.923 120.400 0.075 0.000 2.325 91 D HA 0.325 4.969 4.640 0.006 0.000 0.251 91 D C 0.679 177.035 176.300 0.092 0.000 1.196 91 D CA -0.192 53.858 54.000 0.082 0.000 0.866 91 D CB 0.858 41.696 40.800 0.063 0.000 1.101 91 D HN 0.612 nan 8.370 nan 0.000 0.476 92 I N -0.234 120.403 120.570 0.111 0.000 3.856 92 I HA 0.328 4.501 4.170 0.006 0.000 0.330 92 I C 0.165 176.368 176.117 0.144 0.000 1.546 92 I CA -0.832 60.535 61.300 0.112 0.000 1.132 92 I CB -0.179 37.893 38.000 0.121 0.000 1.157 92 I HN 0.355 nan 8.210 nan 0.000 0.440 93 K N 0.749 121.235 120.400 0.143 0.000 3.160 93 K HA -0.161 4.163 4.320 0.006 0.000 0.280 93 K C 0.237 176.985 176.600 0.246 0.000 1.154 93 K CA 0.628 57.017 56.287 0.170 0.000 0.822 93 K CB -1.455 31.133 32.500 0.148 0.000 1.239 93 K HN 0.721 nan 8.250 nan 0.000 0.489 94 A N -0.255 122.691 122.820 0.211 0.000 2.313 94 A HA 0.627 4.950 4.320 0.006 0.000 0.323 94 A C -1.823 175.795 177.584 0.055 0.000 1.133 94 A CA -1.311 50.843 52.037 0.194 0.000 0.847 94 A CB 0.613 19.703 19.000 0.150 0.000 1.308 94 A HN -0.082 nan 8.150 nan 0.000 0.475 95 P HA -0.032 nan 4.420 nan 0.000 0.222 95 P C -0.687 176.333 177.300 -0.467 0.000 1.147 95 P CA 1.372 64.258 63.100 -0.358 0.000 0.790 95 P CB -0.081 31.290 31.700 -0.548 0.000 0.780 96 Y N -1.100 119.205 120.300 0.009 0.000 2.468 96 Y HA 0.392 4.946 4.550 0.006 0.000 0.342 96 Y C 0.766 176.693 175.900 0.046 0.000 1.021 96 Y CA -1.262 56.861 58.100 0.037 0.000 1.079 96 Y CB 1.404 39.906 38.460 0.069 0.000 1.226 96 Y HN -0.438 nan 8.280 nan 0.000 0.460 97 K N 1.858 122.391 120.400 0.221 0.000 2.276 97 K HA 0.609 4.932 4.320 0.006 0.000 0.283 97 K C -0.169 176.548 176.600 0.195 0.000 1.044 97 K CA -0.478 55.913 56.287 0.173 0.000 0.944 97 K CB 0.962 33.550 32.500 0.146 0.000 1.012 97 K HN 0.762 nan 8.250 nan 0.000 0.472 98 A N 2.783 125.706 122.820 0.172 0.000 2.313 98 A HA 0.235 4.558 4.320 0.006 0.000 0.261 98 A C -1.216 176.517 177.584 0.248 0.000 1.090 98 A CA -0.134 52.013 52.037 0.182 0.000 0.807 98 A CB 0.232 19.314 19.000 0.136 0.000 1.055 98 A HN 0.725 nan 8.150 nan 0.000 0.492 99 Y N 0.482 120.847 120.300 0.107 0.000 2.361 99 Y HA 0.523 5.077 4.550 0.006 0.000 0.337 99 Y C -1.036 174.947 175.900 0.138 0.000 0.965 99 Y CA -0.976 57.196 58.100 0.119 0.000 1.091 99 Y CB 1.751 40.265 38.460 0.091 0.000 1.182 99 Y HN 0.590 nan 8.280 nan 0.000 0.450 100 L N 9.744 130.840 121.223 -0.212 0.000 2.277 100 L HA 0.645 4.989 4.340 0.006 0.000 0.284 100 L C -2.797 173.946 176.870 -0.213 0.000 1.028 100 L CA -2.618 52.189 54.840 -0.055 0.000 0.835 100 L CB 0.859 42.996 42.059 0.129 0.000 1.215 100 L HN 0.419 nan 8.230 nan 0.000 0.425 101 P HA 0.133 nan 4.420 nan 0.000 0.268 101 P C 0.149 177.457 177.300 0.013 0.000 1.204 101 P CA 0.056 63.128 63.100 -0.047 0.000 0.768 101 P CB 1.021 32.793 31.700 0.121 0.000 0.842 102 A N 3.420 126.159 122.820 -0.135 0.000 1.933 102 A HA -0.186 4.137 4.320 0.006 0.000 0.218 102 A C 2.108 179.700 177.584 0.014 0.000 1.175 102 A CA 2.178 54.144 52.037 -0.117 0.000 0.628 102 A CB -1.637 17.179 19.000 -0.307 0.000 0.814 102 A HN 0.595 nan 8.150 nan 0.000 0.444 103 S N 0.134 115.840 115.700 0.010 0.000 2.442 103 S HA -0.186 4.288 4.470 0.006 0.000 0.236 103 S C 1.762 176.372 174.600 0.017 0.000 1.007 103 S CA 1.259 59.466 58.200 0.012 0.000 0.965 103 S CB -0.585 62.623 63.200 0.012 0.000 0.773 103 S HN 0.672 nan 8.310 nan 0.000 0.504 104 N N 1.380 120.105 118.700 0.042 0.000 2.251 104 N HA 0.091 4.835 4.740 0.006 0.000 0.181 104 N C 1.755 177.275 175.510 0.017 0.000 1.019 104 N CA 0.900 53.972 53.050 0.037 0.000 0.862 104 N CB -0.303 38.218 38.487 0.056 0.000 0.992 104 N HN 0.468 nan 8.380 nan 0.000 0.429 105 L N 0.481 121.725 121.223 0.035 0.000 2.141 105 L HA -0.068 4.276 4.340 0.006 0.000 0.209 105 L C 1.708 178.516 176.870 -0.103 0.000 1.094 105 L CA 0.727 55.544 54.840 -0.038 0.000 0.763 105 L CB 0.095 42.134 42.059 -0.033 0.000 0.908 105 L HN 0.191 nan 8.230 nan 0.000 0.437 106 L N -1.478 119.689 121.223 -0.094 0.000 2.500 106 L HA 0.314 4.657 4.340 0.006 0.000 0.219 106 L C 1.464 178.305 176.870 -0.048 0.000 1.057 106 L CA 1.313 56.088 54.840 -0.108 0.000 0.854 106 L CB -1.056 40.922 42.059 -0.135 0.000 1.078 106 L HN 0.359 nan 8.230 nan 0.000 0.480 107 G N 1.249 110.033 108.800 -0.027 0.000 2.203 107 G HA2 -0.300 3.664 3.960 0.006 0.000 0.231 107 G HA3 -0.300 3.664 3.960 0.006 0.000 0.231 107 G C 0.306 175.202 174.900 -0.008 0.000 1.058 107 G CA 0.397 45.489 45.100 -0.012 0.000 0.781 107 G HN 0.361 nan 8.290 nan 0.000 0.496 108 R N -1.244 119.251 120.500 -0.008 0.000 2.331 108 R HA -0.038 4.306 4.340 0.006 0.000 0.335 108 R C 0.630 176.933 176.300 0.005 0.000 1.089 108 R CA 1.977 58.078 56.100 0.000 0.000 0.921 108 R CB -1.559 28.743 30.300 0.002 0.000 2.657 108 R HN 1.969 nan 8.270 nan 0.000 0.496 109 S N 2.236 117.940 115.700 0.008 0.000 2.589 109 S HA 0.472 4.946 4.470 0.006 0.000 0.210 109 S C -0.278 174.355 174.600 0.054 0.000 0.803 109 S CA -0.223 57.992 58.200 0.025 0.000 1.061 109 S CB -0.571 62.640 63.200 0.018 0.000 1.637 109 S HN 0.763 nan 8.310 nan 0.000 0.462 110 I N -2.156 118.452 120.570 0.064 0.000 3.066 110 I HA 0.587 4.761 4.170 0.006 0.000 0.307 110 I C -0.056 176.109 176.117 0.080 0.000 1.366 110 I CA -1.188 60.176 61.300 0.107 0.000 0.972 110 I CB 0.364 38.482 38.000 0.197 0.000 1.307 110 I HN 0.171 nan 8.210 nan 0.000 0.470 118 R N 0.568 121.088 120.500 0.033 0.000 2.156 118 R HA 0.142 4.486 4.340 0.006 0.000 0.207 118 R C 1.186 177.338 176.300 -0.246 0.000 1.040 118 R CA 1.290 57.291 56.100 -0.164 0.000 1.013 118 R CB -0.681 29.432 30.300 -0.310 0.000 0.931 118 R HN 0.202 nan 8.270 nan 0.000 0.465 119 Y N 0.719 121.085 120.300 0.111 0.000 2.301 119 Y HA 0.420 4.974 4.550 0.006 0.000 0.295 119 Y C 0.953 176.733 175.900 -0.200 0.000 1.126 119 Y CA 0.237 58.333 58.100 -0.007 0.000 1.154 119 Y CB 0.497 39.000 38.460 0.071 0.000 1.075 119 Y HN -0.185 nan 8.280 nan 0.000 0.534 120 L N 0.121 121.276 121.223 -0.113 0.000 2.455 120 L HA 0.412 4.755 4.340 0.006 0.000 0.264 120 L C -1.411 175.410 176.870 -0.083 0.000 0.968 120 L CA -0.769 53.844 54.840 -0.377 0.000 0.827 120 L CB 2.244 43.648 42.059 -1.091 0.000 1.317 120 L HN -0.092 nan 8.230 nan 0.000 0.407 121 D N 0.527 120.887 120.400 -0.068 0.000 2.493 121 D HA 0.407 5.051 4.640 0.006 0.000 0.239 121 D C -0.836 175.455 176.300 -0.016 0.000 1.049 121 D CA -0.413 53.601 54.000 0.024 0.000 1.008 121 D CB 2.921 43.728 40.800 0.011 0.000 1.398 121 D HN 0.081 nan 8.370 nan 0.000 0.513 122 V N 1.665 121.587 119.914 0.013 0.000 2.475 122 V HA 0.420 4.543 4.120 0.006 0.000 0.292 122 V C 1.568 177.626 176.094 -0.060 0.000 1.003 122 V CA 1.511 63.802 62.300 -0.014 0.000 1.120 122 V CB 0.184 32.010 31.823 0.005 0.000 0.937 122 V HN 0.925 nan 8.190 nan 0.000 0.476 123 G N 3.869 112.601 108.800 -0.114 0.000 2.284 123 G HA2 -0.158 3.806 3.960 0.006 0.000 0.201 123 G HA3 -0.158 3.806 3.960 0.006 0.000 0.201 123 G C -0.093 174.655 174.900 -0.253 0.000 0.998 123 G CA -0.192 44.808 45.100 -0.167 0.000 0.651 123 G HN 0.626 nan 8.290 nan 0.000 0.489 124 D N 0.220 120.493 120.400 -0.211 0.000 2.372 124 D HA 0.499 5.143 4.640 0.006 0.000 0.243 124 D C -0.046 176.087 176.300 -0.279 0.000 1.121 124 D CA 0.239 54.114 54.000 -0.207 0.000 0.898 124 D CB 0.487 41.181 40.800 -0.177 0.000 1.202 124 D HN 0.297 nan 8.370 nan 0.000 0.428 125 Y N 0.167 120.383 120.300 -0.140 0.000 2.323 125 Y HA 0.397 4.949 4.550 0.004 0.000 0.331 125 Y C 0.135 175.908 175.900 -0.212 0.000 1.092 125 Y CA -0.651 57.354 58.100 -0.159 0.000 1.150 125 Y CB 1.405 39.763 38.460 -0.171 0.000 1.200 125 Y HN -0.026 nan 8.280 nan 0.000 0.472 126 V N 5.699 125.626 119.914 0.021 0.000 2.443 126 V HA 0.277 4.400 4.120 0.006 0.000 0.293 126 V C -0.298 175.753 176.094 -0.073 0.000 1.021 126 V CA -0.928 61.316 62.300 -0.093 0.000 0.848 126 V CB 1.411 33.158 31.823 -0.127 0.000 0.998 126 V HN 0.586 nan 8.190 nan 0.000 0.424 127 I N 4.774 125.264 120.570 -0.134 0.000 2.293 127 I HA 0.467 4.641 4.170 0.006 0.000 0.299 127 I C 0.957 177.033 176.117 -0.070 0.000 1.153 127 I CA 0.363 61.607 61.300 -0.093 0.000 1.302 127 I CB 0.315 38.210 38.000 -0.176 0.000 1.460 127 I HN 0.742 nan 8.210 nan 0.000 0.552 128 A N 6.742 129.547 122.820 -0.025 0.000 3.778 128 A HA 0.806 5.130 4.320 0.006 0.000 0.156 128 A C 0.260 177.857 177.584 0.020 0.000 1.681 128 A CA -0.227 51.803 52.037 -0.012 0.000 1.240 128 A CB 0.945 19.946 19.000 0.000 0.000 1.750 128 A HN 0.581 nan 8.150 nan 0.000 0.675 129 R N -0.718 119.807 120.500 0.040 0.000 2.979 129 R HA 0.195 4.538 4.340 0.006 0.000 0.245 129 R C -2.185 174.160 176.300 0.075 0.000 1.104 129 R CA -0.317 55.820 56.100 0.060 0.000 1.056 129 R CB 0.350 30.680 30.300 0.050 0.000 1.265 129 R HN 0.609 nan 8.270 nan 0.000 0.470 130 I N 4.863 125.491 120.570 0.095 0.000 2.453 130 I HA -0.009 4.165 4.170 0.006 0.000 0.300 130 I C 1.746 177.926 176.117 0.105 0.000 1.159 130 I CA 0.135 61.499 61.300 0.106 0.000 1.379 130 I CB 0.581 38.652 38.000 0.119 0.000 1.460 130 I HN 0.470 nan 8.210 nan 0.000 0.601 131 E N 3.560 123.817 120.200 0.095 0.000 2.046 131 E HA -0.097 4.256 4.350 0.006 0.000 0.190 131 E C 0.363 177.019 176.600 0.094 0.000 0.982 131 E CA 1.080 57.530 56.400 0.085 0.000 0.800 131 E CB 0.184 29.928 29.700 0.073 0.000 0.756 131 E HN 0.547 nan 8.360 nan 0.000 0.449 132 N N -0.753 118.016 118.700 0.114 0.000 2.454 132 N HA 0.181 4.924 4.740 0.006 0.000 0.291 132 N C -2.094 173.531 175.510 0.192 0.000 1.079 132 N CA -0.440 52.678 53.050 0.113 0.000 0.893 132 N CB 0.842 39.371 38.487 0.071 0.000 1.512 132 N HN -0.118 nan 8.380 nan 0.000 0.497 133 F N 2.730 122.665 119.950 -0.025 0.000 2.588 133 F HA 0.543 5.074 4.527 0.007 0.000 0.314 133 F C -0.648 175.099 175.800 -0.088 0.000 1.134 133 F CA -0.642 57.317 58.000 -0.068 0.000 0.961 133 F CB 1.467 40.424 39.000 -0.072 0.000 1.239 133 F HN 0.662 nan 8.300 nan 0.000 0.448 134 D N 3.057 122.948 120.400 -0.849 0.000 3.831 134 D HA 0.350 4.994 4.640 0.006 0.000 0.327 134 D C -0.191 175.618 176.300 -0.818 0.000 1.505 134 D CA -0.378 53.195 54.000 -0.712 0.000 0.976 134 D CB 0.787 41.385 40.800 -0.337 0.000 1.421 134 D HN 0.419 nan 8.370 nan 0.000 0.624 135 R N -0.841 119.376 120.500 -0.472 0.000 2.287 135 R HA 0.163 4.506 4.340 0.006 0.000 0.197 135 R C 1.030 177.172 176.300 -0.262 0.000 0.900 135 R CA 0.882 56.763 56.100 -0.365 0.000 1.052 135 R CB 0.182 30.326 30.300 -0.260 0.000 1.117 135 R HN 0.421 nan 8.270 nan 0.000 0.568 136 S N 0.565 116.134 115.700 -0.220 0.000 2.634 136 S HA 0.218 4.691 4.470 0.006 0.000 0.221 136 S C 0.636 175.143 174.600 -0.155 0.000 0.952 136 S CA -0.628 57.479 58.200 -0.155 0.000 0.930 136 S CB -0.533 62.595 63.200 -0.120 0.000 0.780 136 S HN 0.343 nan 8.310 nan 0.000 0.498 137 I N -2.832 117.613 120.570 -0.208 0.000 3.095 137 I HA 0.681 4.854 4.170 0.006 0.000 0.310 137 I C -1.735 174.270 176.117 -0.187 0.000 1.196 137 I CA -1.232 59.973 61.300 -0.158 0.000 0.985 137 I CB 1.431 39.369 38.000 -0.104 0.000 1.250 137 I HN -0.273 nan 8.210 nan 0.000 0.446 138 D N 2.656 123.010 120.400 -0.076 0.000 2.294 138 D HA 0.437 5.080 4.640 0.006 0.000 0.250 138 D C -2.570 173.819 176.300 0.149 0.000 1.058 138 D CA -1.413 52.593 54.000 0.010 0.000 0.950 138 D CB 0.808 41.665 40.800 0.094 0.000 1.158 138 D HN 0.331 nan 8.370 nan 0.000 0.453 139 P HA -0.033 nan 4.420 nan 0.000 0.260 139 P C -0.636 176.767 177.300 0.171 0.000 1.172 139 P CA 0.152 63.349 63.100 0.162 0.000 0.760 139 P CB 0.365 32.047 31.700 -0.029 0.000 0.773 140 V N 5.900 125.917 119.914 0.172 0.000 2.406 140 V HA 0.213 4.337 4.120 0.006 0.000 0.272 140 V C 0.675 176.854 176.094 0.143 0.000 1.043 140 V CA -0.287 62.120 62.300 0.178 0.000 0.915 140 V CB 0.627 32.541 31.823 0.150 0.000 0.988 140 V HN 0.386 nan 8.190 nan 0.000 0.466 141 L N 4.253 125.559 121.223 0.137 0.000 2.387 141 L HA 0.738 5.082 4.340 0.006 0.000 0.266 141 L C 0.296 177.212 176.870 0.078 0.000 1.059 141 L CA -0.166 54.732 54.840 0.096 0.000 0.801 141 L CB 2.038 44.145 42.059 0.079 0.000 1.223 141 L HN 0.797 nan 8.230 nan 0.000 0.456 142 S N -0.203 115.530 115.700 0.055 0.000 2.548 142 S HA 0.440 4.914 4.470 0.006 0.000 0.276 142 S C -0.323 174.285 174.600 0.013 0.000 1.129 142 S CA -0.729 57.494 58.200 0.038 0.000 0.931 142 S CB 1.934 65.158 63.200 0.041 0.000 1.068 142 S HN 0.219 nan 8.310 nan 0.000 0.480 143 V N 1.985 121.896 119.914 -0.004 0.000 3.660 143 V HA 0.189 4.312 4.120 0.006 0.000 0.276 143 V C 1.142 177.219 176.094 -0.027 0.000 1.317 143 V CA 0.232 62.513 62.300 -0.033 0.000 1.097 143 V CB -0.309 31.475 31.823 -0.064 0.000 0.863 143 V HN 0.935 nan 8.190 nan 0.000 0.438 144 K N 2.410 122.804 120.400 -0.011 0.000 2.315 144 K HA 0.393 4.717 4.320 0.006 0.000 0.281 144 K C 0.056 176.651 176.600 -0.008 0.000 1.086 144 K CA 1.431 57.712 56.287 -0.009 0.000 1.042 144 K CB -0.050 32.451 32.500 0.001 0.000 0.949 144 K HN 0.383 nan 8.250 nan 0.000 0.450 145 G N 2.646 111.436 108.800 -0.016 0.000 2.350 145 G HA2 -0.027 3.936 3.960 0.006 0.000 0.276 145 G HA3 -0.027 3.936 3.960 0.006 0.000 0.276 145 G C -1.690 173.195 174.900 -0.025 0.000 1.313 145 G CA -0.878 44.213 45.100 -0.015 0.000 0.903 145 G HN 0.547 nan 8.290 nan 0.000 0.490 146 K N 0.400 120.785 120.400 -0.025 0.000 2.316 146 K HA 0.466 4.789 4.320 0.006 0.000 0.289 146 K C -0.802 175.764 176.600 -0.057 0.000 1.070 146 K CA 0.474 56.742 56.287 -0.032 0.000 0.928 146 K CB 0.856 33.343 32.500 -0.022 0.000 1.039 146 K HN 0.541 nan 8.250 nan 0.000 0.480 147 D N 1.137 121.501 120.400 -0.060 0.000 2.746 147 D HA -0.164 4.480 4.640 0.006 0.000 0.236 147 D C -0.772 175.452 176.300 -0.128 0.000 1.129 147 D CA 0.856 54.806 54.000 -0.084 0.000 0.691 147 D CB -1.203 39.538 40.800 -0.098 0.000 1.077 147 D HN 0.516 nan 8.370 nan 0.000 0.432 148 L N -0.789 120.371 121.223 -0.105 0.000 2.286 148 L HA 0.865 5.209 4.340 0.006 0.000 0.265 148 L C 1.367 178.160 176.870 -0.129 0.000 1.012 148 L CA -0.301 54.468 54.840 -0.118 0.000 0.818 148 L CB 1.823 43.834 42.059 -0.079 0.000 1.337 148 L HN 0.298 nan 8.230 nan 0.000 0.438 149 G N 0.427 109.138 108.800 -0.149 0.000 2.396 149 G HA2 -0.140 3.823 3.960 0.006 0.000 0.254 149 G HA3 -0.140 3.823 3.960 0.006 0.000 0.254 149 G C -0.929 173.847 174.900 -0.207 0.000 1.248 149 G CA -0.743 44.257 45.100 -0.166 0.000 1.033 149 G HN 0.694 nan 8.290 nan 0.000 0.502 150 R N -0.642 119.738 120.500 -0.200 0.000 2.640 150 R HA 0.343 4.686 4.340 0.006 0.000 0.270 150 R C 0.117 176.267 176.300 -0.249 0.000 1.024 150 R CA 0.079 56.056 56.100 -0.204 0.000 1.085 150 R CB 0.191 30.394 30.300 -0.162 0.000 0.963 150 R HN 0.519 nan 8.270 nan 0.000 0.426 151 V N 4.505 124.251 119.914 -0.280 0.000 2.348 151 V HA 0.048 4.172 4.120 0.006 0.000 0.270 151 V C 0.970 176.946 176.094 -0.196 0.000 1.037 151 V CA -0.084 61.959 62.300 -0.429 0.000 0.872 151 V CB 1.442 32.903 31.823 -0.605 0.000 1.002 151 V HN 0.937 nan 8.190 nan 0.000 0.464 152 S N 3.968 119.600 115.700 -0.112 0.000 2.355 152 S HA -0.070 4.404 4.470 0.006 0.000 0.222 152 S C 0.925 175.562 174.600 0.061 0.000 1.031 152 S CA 1.638 59.838 58.200 0.000 0.000 0.993 152 S CB -0.132 63.095 63.200 0.046 0.000 0.859 152 S HN 0.985 nan 8.310 nan 0.000 0.453 153 N N -1.130 117.663 118.700 0.156 0.000 3.658 153 N HA 0.434 5.178 4.740 0.006 0.000 0.353 153 N C 0.456 176.201 175.510 0.392 0.000 1.513 153 N CA 0.100 53.272 53.050 0.204 0.000 0.756 153 N CB -0.049 38.528 38.487 0.150 0.000 2.702 153 N HN 0.425 nan 8.380 nan 0.000 0.534 154 G N 0.613 109.583 108.800 0.284 0.000 2.498 154 G HA2 0.015 3.979 3.960 0.006 0.000 0.251 154 G HA3 0.015 3.979 3.960 0.006 0.000 0.251 154 G C -1.103 173.928 174.900 0.218 0.000 1.170 154 G CA 0.404 45.655 45.100 0.251 0.000 0.944 154 G HN 1.203 nan 8.290 nan 0.000 0.567 155 I N -0.830 119.884 120.570 0.240 0.000 2.722 155 I HA 0.636 4.809 4.170 0.006 0.000 0.292 155 I C -0.639 175.589 176.117 0.184 0.000 1.267 155 I CA -0.832 60.565 61.300 0.163 0.000 1.036 155 I CB 2.160 40.206 38.000 0.076 0.000 1.281 155 I HN 0.818 nan 8.210 nan 0.000 0.423 156 V N 8.106 128.043 119.914 0.039 0.000 2.357 156 V HA 0.503 4.626 4.120 0.006 0.000 0.284 156 V C -0.285 175.766 176.094 -0.071 0.000 1.018 156 V CA -0.380 61.846 62.300 -0.124 0.000 0.841 156 V CB 1.201 32.606 31.823 -0.695 0.000 0.991 156 V HN 0.480 nan 8.190 nan 0.000 0.437 157 I N 4.414 124.960 120.570 -0.039 0.000 2.359 157 I HA 0.454 4.628 4.170 0.006 0.000 0.294 157 I C -0.210 175.888 176.117 -0.031 0.000 0.987 157 I CA -0.191 61.098 61.300 -0.019 0.000 1.225 157 I CB 1.349 39.342 38.000 -0.013 0.000 1.366 157 I HN 0.434 nan 8.210 nan 0.000 0.466 158 D N 5.999 126.396 120.400 -0.005 0.000 2.193 158 D HA 0.532 5.176 4.640 0.006 0.000 0.244 158 D C 0.281 176.578 176.300 -0.004 0.000 1.064 158 D CA -0.063 53.937 54.000 -0.001 0.000 0.845 158 D CB 1.691 42.511 40.800 0.035 0.000 1.148 158 D HN 0.480 nan 8.370 nan 0.000 0.464 159 I N -1.425 119.134 120.570 -0.017 0.000 3.578 159 I HA 0.355 4.529 4.170 0.006 0.000 0.321 159 I C -0.349 175.755 176.117 -0.021 0.000 1.510 159 I CA -0.674 60.614 61.300 -0.021 0.000 1.002 159 I CB -0.158 37.819 38.000 -0.038 0.000 1.427 159 I HN 0.267 nan 8.210 nan 0.000 0.575 160 M N 1.600 121.196 119.600 -0.006 0.000 4.045 160 M HA -0.103 4.380 4.480 0.006 0.000 0.157 160 M C -2.403 173.885 176.300 -0.020 0.000 1.532 160 M CA 0.181 55.480 55.300 -0.002 0.000 1.096 160 M CB -0.457 32.140 32.600 -0.005 0.000 1.346 160 M HN 0.095 nan 8.290 nan 0.000 0.193 161 P HA 0.205 nan 4.420 nan 0.000 0.263 161 P C 0.191 177.472 177.300 -0.032 0.000 1.276 161 P CA 0.330 63.439 63.100 0.015 0.000 0.986 161 P CB 0.738 32.518 31.700 0.134 0.000 1.105 162 V N 3.018 122.900 119.914 -0.053 0.000 3.734 162 V HA -0.086 4.038 4.120 0.006 0.000 0.308 162 V C 1.126 177.168 176.094 -0.088 0.000 1.881 162 V CA 0.681 62.927 62.300 -0.090 0.000 1.238 162 V CB -0.476 31.273 31.823 -0.123 0.000 0.950 162 V HN 0.282 nan 8.190 nan 0.000 0.328 163 K N 0.272 120.626 120.400 -0.077 0.000 2.374 163 K HA 0.254 4.578 4.320 0.006 0.000 0.196 163 K C 1.492 178.045 176.600 -0.078 0.000 1.023 163 K CA 0.899 57.137 56.287 -0.082 0.000 1.103 163 K CB 1.025 33.479 32.500 -0.076 0.000 0.848 163 K HN 0.443 nan 8.250 nan 0.000 0.528 164 V N 2.662 122.531 119.914 -0.075 0.000 2.278 164 V HA -0.227 3.896 4.120 0.006 0.000 0.251 164 V C -0.879 175.162 176.094 -0.088 0.000 1.062 164 V CA 1.985 64.234 62.300 -0.085 0.000 1.038 164 V CB -1.300 30.474 31.823 -0.082 0.000 0.646 164 V HN 0.236 nan 8.190 nan 0.000 0.447 165 P HA -0.165 nan 4.420 nan 0.000 0.223 165 P C 1.438 178.690 177.300 -0.079 0.000 1.144 165 P CA 1.330 64.379 63.100 -0.084 0.000 0.783 165 P CB 0.009 31.662 31.700 -0.079 0.000 0.771 166 R N 0.146 120.601 120.500 -0.075 0.000 2.156 166 R HA 0.069 4.413 4.340 0.006 0.000 0.207 166 R C 1.592 177.853 176.300 -0.064 0.000 1.040 166 R CA 0.674 56.736 56.100 -0.064 0.000 1.013 166 R CB -1.086 29.169 30.300 -0.075 0.000 0.931 166 R HN -0.062 nan 8.270 nan 0.000 0.465 167 V N 0.998 120.867 119.914 -0.075 0.000 3.623 167 V HA 0.055 4.178 4.120 0.006 0.000 0.274 167 V C 1.283 177.327 176.094 -0.084 0.000 1.244 167 V CA 0.960 63.214 62.300 -0.077 0.000 1.182 167 V CB -0.593 31.180 31.823 -0.083 0.000 0.925 167 V HN 0.272 nan 8.190 nan 0.000 0.462 168 I N -1.031 119.488 120.570 -0.085 0.000 4.228 168 I HA 0.555 4.729 4.170 0.006 0.000 0.298 168 I C 1.187 177.244 176.117 -0.099 0.000 1.206 168 I CA 0.730 61.968 61.300 -0.102 0.000 1.322 168 I CB 0.760 38.682 38.000 -0.131 0.000 1.411 168 I HN 0.417 nan 8.210 nan 0.000 0.454 175 Y N -0.228 120.052 120.300 -0.033 0.000 2.652 175 Y HA 0.432 4.986 4.550 0.006 0.000 0.275 175 Y C 1.728 177.601 175.900 -0.045 0.000 1.133 175 Y CA 0.242 58.320 58.100 -0.036 0.000 1.246 175 Y CB 0.036 38.477 38.460 -0.032 0.000 1.334 175 Y HN 0.685 nan 8.280 nan 0.000 0.493 176 E N 2.806 123.222 120.200 0.359 0.000 2.070 176 E HA -0.149 4.204 4.350 0.006 0.000 0.197 176 E C 1.064 177.694 176.600 0.050 0.000 1.004 176 E CA 2.091 58.583 56.400 0.154 0.000 0.805 176 E CB -0.802 28.945 29.700 0.077 0.000 0.744 176 E HN 0.407 nan 8.360 nan 0.000 0.451 177 T N 0.723 115.293 114.554 0.026 0.000 3.354 177 T HA 0.018 4.372 4.350 0.006 0.000 0.222 177 T C 1.033 175.733 174.700 0.001 0.000 0.997 177 T CA 0.441 62.538 62.100 -0.005 0.000 1.742 177 T CB -0.704 68.151 68.868 -0.021 0.000 1.109 177 T HN 0.328 nan 8.240 nan 0.000 0.657 178 L N 0.168 121.386 121.223 -0.008 0.000 2.465 178 L HA 0.167 4.511 4.340 0.006 0.000 0.224 178 L C 1.928 178.785 176.870 -0.021 0.000 1.145 178 L CA 0.635 55.467 54.840 -0.014 0.000 0.834 178 L CB -1.866 40.178 42.059 -0.025 0.000 0.944 178 L HN 0.499 nan 8.230 nan 0.000 0.451 179 T N -0.360 114.178 114.554 -0.026 0.000 8.911 179 T HA -0.342 4.011 4.350 0.006 0.000 0.416 179 T C 1.266 175.947 174.700 -0.031 0.000 1.438 179 T CA 2.121 64.202 62.100 -0.031 0.000 2.464 179 T CB -1.343 67.507 68.868 -0.029 0.000 2.988 179 T HN 0.834 nan 8.240 nan 0.000 1.270 180 S N -0.892 114.792 115.700 -0.026 0.000 2.574 180 S HA 0.341 4.815 4.470 0.006 0.000 0.242 180 S C 1.157 175.743 174.600 -0.023 0.000 0.982 180 S CA -0.664 57.521 58.200 -0.025 0.000 0.977 180 S CB 0.472 63.659 63.200 -0.021 0.000 0.814 180 S HN 0.227 nan 8.310 nan 0.000 0.464 181 K N 1.302 121.687 120.400 -0.025 0.000 2.356 181 K HA 0.275 4.599 4.320 0.006 0.000 0.195 181 K C 0.267 176.853 176.600 -0.023 0.000 1.037 181 K CA 0.228 56.502 56.287 -0.023 0.000 1.014 181 K CB 0.592 33.078 32.500 -0.025 0.000 0.815 181 K HN 0.407 nan 8.250 nan 0.000 0.507 182 S N -1.062 114.621 115.700 -0.028 0.000 2.619 182 S HA 0.410 4.883 4.470 0.006 0.000 0.280 182 S C 0.908 175.486 174.600 -0.036 0.000 1.150 182 S CA -0.356 57.826 58.200 -0.029 0.000 0.978 182 S CB 1.478 64.661 63.200 -0.029 0.000 1.041 182 S HN 0.261 nan 8.310 nan 0.000 0.485 183 G N 2.505 111.283 108.800 -0.036 0.000 2.562 183 G HA2 -0.225 3.739 3.960 0.006 0.000 0.223 183 G HA3 -0.225 3.739 3.960 0.006 0.000 0.223 183 G C 0.863 175.729 174.900 -0.058 0.000 1.102 183 G CA 1.035 46.110 45.100 -0.043 0.000 0.742 183 G HN 1.032 nan 8.290 nan 0.000 0.587 184 c N 1.871 120.432 118.600 -0.066 0.000 2.275 184 c HA 0.377 4.950 4.570 0.006 0.000 0.391 184 c C 1.285 175.314 174.090 -0.102 0.000 1.503 184 c CA -0.784 55.489 56.329 -0.093 0.000 1.502 184 c CB -1.033 41.423 42.510 -0.090 0.000 2.529 184 c HN 0.546 nan 8.230 nan 0.000 0.588 185 S N 4.014 119.629 115.700 -0.141 0.000 2.416 185 S HA 0.604 5.078 4.470 0.006 0.000 0.287 185 S C -0.386 174.117 174.600 -0.163 0.000 1.139 185 S CA -0.565 57.552 58.200 -0.139 0.000 1.058 185 S CB 0.107 63.212 63.200 -0.159 0.000 0.967 185 S HN 0.514 nan 8.310 nan 0.000 0.495 186 I N 3.313 123.832 120.570 -0.085 0.000 2.428 186 I HA 0.493 4.667 4.170 0.006 0.000 0.296 186 I C -0.369 175.786 176.117 0.064 0.000 0.985 186 I CA -1.321 59.950 61.300 -0.049 0.000 1.260 186 I CB 0.903 38.874 38.000 -0.048 0.000 1.389 186 I HN 0.772 nan 8.210 nan 0.000 0.484 187 F N 6.093 126.013 119.950 -0.050 0.000 2.496 187 F HA 0.531 5.061 4.527 0.005 0.000 0.341 187 F C -0.798 175.012 175.800 0.016 0.000 1.134 187 F CA -0.838 57.170 58.000 0.013 0.000 0.968 187 F CB 1.285 40.348 39.000 0.105 0.000 1.205 187 F HN 0.100 nan 8.300 nan 0.000 0.436 188 V N 6.683 126.223 119.914 -0.624 0.000 2.368 188 V HA 0.619 4.742 4.120 0.006 0.000 0.266 188 V C 0.542 176.084 176.094 -0.921 0.000 1.045 188 V CA -0.427 61.521 62.300 -0.586 0.000 0.899 188 V CB 0.382 32.019 31.823 -0.309 0.000 1.006 188 V HN 0.947 nan 8.190 nan 0.000 0.470 189 A N 4.231 126.585 122.820 -0.777 0.000 2.327 189 A HA 0.374 4.698 4.320 0.006 0.000 0.283 189 A C 1.225 178.601 177.584 -0.347 0.000 1.127 189 A CA -0.547 51.153 52.037 -0.562 0.000 0.810 189 A CB 0.150 18.975 19.000 -0.292 0.000 1.066 189 A HN 0.804 nan 8.150 nan 0.000 0.492 190 N N 1.632 120.167 118.700 -0.276 0.000 2.334 190 N HA -0.165 4.579 4.740 0.006 0.000 0.187 190 N C 0.533 175.817 175.510 -0.376 0.000 1.016 190 N CA 1.469 54.386 53.050 -0.222 0.000 0.879 190 N CB -0.018 38.414 38.487 -0.092 0.000 0.965 190 N HN 0.840 nan 8.380 nan 0.000 0.438 191 N N -0.104 118.248 118.700 -0.580 0.000 2.327 191 N HA 0.062 4.806 4.740 0.006 0.000 0.231 191 N C 0.678 176.041 175.510 -0.245 0.000 1.130 191 N CA 0.382 53.024 53.050 -0.680 0.000 0.845 191 N CB 0.067 38.019 38.487 -0.892 0.000 1.073 191 N HN 0.104 nan 8.380 nan 0.000 0.496 192 G N 0.678 109.373 108.800 -0.175 0.000 2.176 192 G HA2 -0.288 3.676 3.960 0.006 0.000 0.252 192 G HA3 -0.288 3.676 3.960 0.006 0.000 0.252 192 G C -0.388 174.459 174.900 -0.089 0.000 1.024 192 G CA -0.171 44.870 45.100 -0.099 0.000 0.755 192 G HN 0.533 nan 8.290 nan 0.000 0.507 193 R N -0.557 119.866 120.500 -0.127 0.000 2.628 193 R HA 0.688 5.032 4.340 0.006 0.000 0.288 193 R C -0.027 176.191 176.300 -0.137 0.000 0.980 193 R CA -0.810 55.223 56.100 -0.113 0.000 0.891 193 R CB 1.861 32.097 30.300 -0.108 0.000 1.188 193 R HN 0.566 nan 8.270 nan 0.000 0.450 194 I N -1.702 118.812 120.570 -0.093 0.000 2.498 194 I HA 0.511 4.684 4.170 0.006 0.000 0.290 194 I C -1.091 175.079 176.117 0.088 0.000 1.032 194 I CA -0.865 60.401 61.300 -0.057 0.000 1.073 194 I CB 1.703 39.653 38.000 -0.085 0.000 1.251 194 I HN 0.581 nan 8.210 nan 0.000 0.426 195 W N 7.124 128.421 121.300 -0.006 0.000 2.342 195 W HA 0.771 5.433 4.660 0.003 0.000 0.310 195 W C -0.829 175.707 176.519 0.027 0.000 1.128 195 W CA -0.975 56.380 57.345 0.016 0.000 1.322 195 W CB 1.089 30.603 29.460 0.090 0.000 1.251 195 W HN 0.737 nan 8.180 nan 0.000 0.439 196 A N 4.132 126.880 122.820 -0.120 0.000 2.365 196 A HA 0.680 5.003 4.320 0.006 0.000 0.318 196 A C -0.817 176.547 177.584 -0.367 0.000 1.091 196 A CA -0.598 51.285 52.037 -0.257 0.000 0.763 196 A CB 1.733 20.670 19.000 -0.106 0.000 1.248 196 A HN 0.428 nan 8.150 nan 0.000 0.442 197 T N 1.376 115.693 114.554 -0.395 0.000 3.009 197 T HA 0.433 4.786 4.350 0.006 0.000 0.346 197 T C -1.291 173.302 174.700 -0.179 0.000 1.092 197 T CA -0.224 61.700 62.100 -0.294 0.000 1.080 197 T CB -0.276 68.346 68.868 -0.409 0.000 1.037 197 T HN 0.795 nan 8.240 nan 0.000 0.487 198 c N 7.246 125.780 118.600 -0.110 0.000 2.355 198 c HA 0.667 5.241 4.570 0.006 0.000 0.332 198 c C -0.688 173.371 174.090 -0.052 0.000 1.255 198 c CA -1.867 54.416 56.329 -0.076 0.000 1.792 198 c CB 1.682 44.157 42.510 -0.059 0.000 2.300 198 c HN 0.745 nan 8.230 nan 0.000 0.515 199 P HA -0.059 nan 4.420 nan 0.000 0.219 199 P C 0.666 177.954 177.300 -0.020 0.000 1.146 199 P CA 1.684 64.766 63.100 -0.030 0.000 0.808 199 P CB -0.178 31.505 31.700 -0.029 0.000 0.779 204 E N 1.643 121.841 120.200 -0.004 0.000 2.231 204 E HA 0.091 4.445 4.350 0.006 0.000 0.268 204 E C -1.584 175.011 176.600 -0.008 0.000 1.603 204 E CA -0.077 56.320 56.400 -0.004 0.000 1.099 204 E CB -0.461 29.239 29.700 0.001 0.000 1.513 204 E HN 0.345 nan 8.360 nan 0.000 0.477 205 E N 1.172 121.367 120.200 -0.008 0.000 2.515 205 E HA 0.213 4.567 4.350 0.006 0.000 0.315 205 E C 0.535 177.130 176.600 -0.008 0.000 1.523 205 E CA -0.065 56.327 56.400 -0.014 0.000 1.704 205 E CB -0.357 29.334 29.700 -0.015 0.000 1.395 205 E HN 0.320 nan 8.360 nan 0.000 0.490 206 I N 1.571 122.136 120.570 -0.007 0.000 3.607 206 I HA -0.057 4.117 4.170 0.006 0.000 0.303 206 I C 1.099 177.212 176.117 -0.007 0.000 1.261 206 I CA 0.182 61.481 61.300 -0.003 0.000 1.215 206 I CB -0.168 37.832 38.000 0.001 0.000 1.043 206 I HN 0.579 nan 8.210 nan 0.000 0.465 207 L N -0.232 120.983 121.223 -0.013 0.000 2.083 207 L HA -0.222 4.121 4.340 0.006 0.000 0.209 207 L C 2.283 179.145 176.870 -0.014 0.000 1.083 207 L CA 1.651 56.480 54.840 -0.019 0.000 0.752 207 L CB -0.130 41.912 42.059 -0.028 0.000 0.899 207 L HN 0.322 nan 8.230 nan 0.000 0.433 208 I N -0.184 120.381 120.570 -0.007 0.000 2.113 208 I HA -0.376 3.798 4.170 0.006 0.000 0.242 208 I C 2.483 178.602 176.117 0.002 0.000 1.064 208 I CA 1.554 62.853 61.300 -0.001 0.000 1.320 208 I CB -0.471 37.533 38.000 0.007 0.000 1.028 208 I HN 0.290 nan 8.210 nan 0.000 0.406 209 E N 0.651 120.854 120.200 0.005 0.000 2.204 209 E HA -0.171 4.183 4.350 0.006 0.000 0.194 209 E C 2.286 178.892 176.600 0.010 0.000 0.989 209 E CA 1.256 57.662 56.400 0.011 0.000 0.824 209 E CB -0.072 29.636 29.700 0.013 0.000 0.756 209 E HN 0.566 nan 8.360 nan 0.000 0.477 210 A N 1.085 123.905 122.820 -0.000 0.000 1.872 210 A HA -0.111 4.212 4.320 0.006 0.000 0.214 210 A C 2.182 179.757 177.584 -0.016 0.000 1.187 210 A CA 0.896 52.928 52.037 -0.008 0.000 0.614 210 A CB -0.502 18.486 19.000 -0.020 0.000 0.826 210 A HN 0.165 nan 8.150 nan 0.000 0.442 211 I N -1.012 119.547 120.570 -0.018 0.000 2.676 211 I HA -0.109 4.064 4.170 0.006 0.000 0.259 211 I C 2.409 178.519 176.117 -0.011 0.000 1.194 211 I CA 1.181 62.467 61.300 -0.024 0.000 1.473 211 I CB -0.224 37.759 38.000 -0.029 0.000 1.096 211 I HN 0.170 nan 8.210 nan 0.000 0.443 212 R N 1.670 122.171 120.500 0.002 0.000 2.115 212 R HA -0.123 4.220 4.340 0.006 0.000 0.226 212 R C 2.073 178.388 176.300 0.026 0.000 1.100 212 R CA 1.401 57.509 56.100 0.014 0.000 0.980 212 R CB -0.182 30.130 30.300 0.019 0.000 0.875 212 R HN 0.062 nan 8.270 nan 0.000 0.445 213 K N -0.015 120.403 120.400 0.030 0.000 2.155 213 K HA 0.109 4.432 4.320 0.006 0.000 0.203 213 K C 1.692 178.319 176.600 0.045 0.000 1.052 213 K CA 1.164 57.486 56.287 0.059 0.000 0.948 213 K CB -0.086 32.460 32.500 0.076 0.000 0.728 213 K HN 0.210 nan 8.250 nan 0.000 0.448 214 I N 0.689 121.257 120.570 -0.003 0.000 2.315 214 I HA -0.188 3.986 4.170 0.006 0.000 0.248 214 I C 1.947 178.048 176.117 -0.026 0.000 1.117 214 I CA 0.938 62.219 61.300 -0.033 0.000 1.404 214 I CB -0.197 37.769 38.000 -0.057 0.000 1.071 214 I HN 0.186 nan 8.210 nan 0.000 0.419 215 E N 1.099 121.291 120.200 -0.012 0.000 2.267 215 E HA -0.170 4.183 4.350 0.006 0.000 0.197 215 E C 0.421 177.028 176.600 0.012 0.000 0.998 215 E CA 0.927 57.322 56.400 -0.008 0.000 0.830 215 E CB -0.232 29.471 29.700 0.004 0.000 0.751 215 E HN 0.490 nan 8.360 nan 0.000 0.491 216 N N 0.121 118.846 118.700 0.042 0.000 2.546 216 N HA 0.121 4.864 4.740 0.006 0.000 0.286 216 N C 0.059 175.643 175.510 0.124 0.000 1.259 216 N CA 0.401 53.507 53.050 0.093 0.000 0.939 216 N CB 0.855 39.401 38.487 0.098 0.000 1.243 216 N HN 0.213 nan 8.380 nan 0.000 0.511 217 E N -1.356 118.864 120.200 0.034 0.000 2.334 217 E HA 0.702 5.056 4.350 0.006 0.000 0.200 217 E C 0.683 177.177 176.600 -0.176 0.000 0.855 217 E CA 0.053 56.471 56.400 0.031 0.000 0.882 217 E CB -0.071 29.655 29.700 0.042 0.000 1.993 217 E HN -0.083 nan 8.360 nan 0.000 0.412 218 S N -0.562 115.071 115.700 -0.112 0.000 2.115 218 S HA -0.214 4.260 4.470 0.006 0.000 0.227 218 S C 0.943 175.477 174.600 -0.110 0.000 1.127 218 S CA 1.589 59.700 58.200 -0.147 0.000 1.645 218 S CB -1.858 61.210 63.200 -0.221 0.000 2.159 218 S HN 0.853 nan 8.310 nan 0.000 0.584 219 H N 1.446 120.543 119.070 0.046 0.000 2.639 219 H HA 0.570 5.129 4.556 0.006 0.000 0.373 219 H C 1.471 176.855 175.328 0.094 0.000 1.372 219 H CA 0.460 56.539 56.048 0.052 0.000 1.448 219 H CB -0.239 29.549 29.762 0.043 0.000 1.544 219 H HN 0.390 nan 8.280 nan 0.000 0.615 220 I N -1.259 119.444 120.570 0.222 0.000 9.135 220 I HA -0.373 3.801 4.170 0.006 0.000 0.126 220 I C 0.420 176.649 176.117 0.186 0.000 1.825 220 I CA 1.218 62.630 61.300 0.186 0.000 2.097 220 I CB -0.535 37.606 38.000 0.236 0.000 3.887 220 I HN 0.562 nan 8.210 nan 0.000 0.187 229 Q N 0.432 120.020 119.800 -0.354 0.000 2.431 229 Q HA 0.234 4.578 4.340 0.006 0.000 0.244 229 Q C 0.980 176.944 176.000 -0.061 0.000 0.880 229 Q CA 0.248 55.963 55.803 -0.146 0.000 0.954 229 Q CB 0.195 28.910 28.738 -0.037 0.000 1.105 229 Q HN 0.294 nan 8.270 nan 0.000 0.558 230 F N 0.044 119.990 119.950 -0.008 0.000 2.722 230 F HA 0.102 4.632 4.527 0.005 0.000 0.298 230 F C 1.451 177.247 175.800 -0.006 0.000 1.175 230 F CA 0.268 58.264 58.000 -0.005 0.000 1.462 230 F CB -0.481 38.517 39.000 -0.002 0.000 1.111 230 F HN 0.199 nan 8.300 nan 0.000 0.592 231 I N -1.531 118.947 120.570 -0.153 0.000 3.790 231 I HA 0.167 4.340 4.170 0.006 0.000 0.305 231 I C 2.124 178.204 176.117 -0.061 0.000 1.253 231 I CA 0.397 61.638 61.300 -0.098 0.000 1.355 231 I CB -0.309 37.596 38.000 -0.158 0.000 1.137 231 I HN 0.115 nan 8.210 nan 0.000 0.435 232 E N 2.467 122.625 120.200 -0.069 0.000 2.077 232 E HA -0.294 4.059 4.350 0.006 0.000 0.193 232 E C 1.868 178.459 176.600 -0.015 0.000 0.989 232 E CA 1.885 58.260 56.400 -0.042 0.000 0.800 232 E CB -0.082 29.591 29.700 -0.044 0.000 0.746 232 E HN 0.800 nan 8.360 nan 0.000 0.452 233 E N 0.351 120.554 120.200 0.004 0.000 2.489 233 E HA -0.088 4.266 4.350 0.006 0.000 0.193 233 E C 1.583 178.199 176.600 0.026 0.000 1.057 233 E CA 0.654 57.066 56.400 0.019 0.000 0.866 233 E CB 0.155 29.876 29.700 0.035 0.000 0.916 233 E HN 0.244 nan 8.360 nan 0.000 0.500 234 K N 0.593 121.008 120.400 0.024 0.000 2.308 234 K HA 0.135 4.459 4.320 0.006 0.000 0.197 234 K C 1.527 178.134 176.600 0.011 0.000 1.049 234 K CA 0.396 56.700 56.287 0.027 0.000 0.991 234 K CB -0.005 32.521 32.500 0.043 0.000 0.836 234 K HN 0.203 nan 8.250 nan 0.000 0.500 235 L N 0.265 121.488 121.223 0.000 0.000 2.102 235 L HA 0.181 4.525 4.340 0.006 0.000 0.202 235 L C 2.552 179.419 176.870 -0.005 0.000 1.076 235 L CA 1.190 56.027 54.840 -0.006 0.000 0.761 235 L CB -0.699 41.351 42.059 -0.015 0.000 0.921 235 L HN 0.456 nan 8.230 nan 0.000 0.444 236 G N -0.231 108.566 108.800 -0.005 0.000 2.534 236 G HA2 -0.219 3.744 3.960 0.006 0.000 0.217 236 G HA3 -0.219 3.744 3.960 0.006 0.000 0.217 236 G C 1.424 176.324 174.900 -0.000 0.000 1.128 236 G CA 0.417 45.515 45.100 -0.004 0.000 0.784 236 G HN 0.490 nan 8.290 nan 0.000 0.542 237 E N 0.165 120.367 120.200 0.004 0.000 2.358 237 E HA -0.016 4.337 4.350 0.006 0.000 0.195 237 E C 2.126 178.729 176.600 0.005 0.000 1.010 237 E CA 0.181 56.584 56.400 0.006 0.000 0.856 237 E CB 0.001 29.708 29.700 0.012 0.000 0.795 237 E HN 0.234 nan 8.360 nan 0.000 0.504 238 R N -0.165 120.336 120.500 0.003 0.000 2.225 238 R HA 0.189 4.533 4.340 0.006 0.000 0.194 238 R C 0.471 176.770 176.300 -0.001 0.000 0.957 238 R CA 0.230 56.331 56.100 0.002 0.000 1.042 238 R CB 0.153 30.455 30.300 0.002 0.000 1.004 238 R HN 0.161 nan 8.270 nan 0.000 0.509 239 N N -0.723 117.975 118.700 -0.003 0.000 3.245 239 N HA 0.447 5.190 4.740 0.006 0.000 0.333 239 N C 0.361 175.868 175.510 -0.006 0.000 1.403 239 N CA 0.281 53.328 53.050 -0.006 0.000 0.648 239 N CB 0.294 38.775 38.487 -0.009 0.000 1.572 239 N HN -0.020 nan 8.380 nan 0.000 0.516 240 A N -1.109 121.707 122.820 -0.008 0.000 2.025 240 A HA 0.201 4.525 4.320 0.006 0.000 0.162 240 A C 0.707 178.285 177.584 -0.009 0.000 1.995 240 A CA 0.351 52.384 52.037 -0.007 0.000 1.547 240 A CB -1.018 17.979 19.000 -0.006 0.000 1.629 240 A HN 0.369 nan 8.150 nan 0.000 0.309 241 S N 0.000 115.693 115.700 -0.011 0.000 2.498 241 S HA 0.000 4.474 4.470 0.006 0.000 0.327 241 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 241 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 241 S HN 0.000 nan 8.310 nan 0.000 0.517