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 2c39_1_O DATA FIRST_RESID 1 DATA SEQUENCE MSSTPSNQNI IPIIKKESIV SLFEKGIRQD GRKLTDYRPL SITLDYAKKA DATA SEQUENCE DGSALVKLGT TMVLAGTKLE IDKPYEDTPN QGNLIVNVEL LPXXXXXXXX DATA SEQUENCE XXXDENAIEL ARVVDRSLRD SKALDLTKLV IEPGKSVWTV WLDVYVLDYG DATA SEQUENCE GNVLDACTLA SVAALYNTKV YKVEQXXXXI SVNKNEVVGK LPLNYPVVTI DATA SEQUENCE SVAKVDKYLV VDPDLDEESI MDAKISFSYT PDLKIVGIQK SGKGSMSLQD DATA SEQUENCE IDQAENTARS TAVKLLEELK KHLGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 S N 3.142 118.841 115.700 -0.001 0.000 2.438 2 S HA 0.859 5.329 4.470 -0.000 0.000 0.293 2 S C -0.604 173.995 174.600 -0.002 0.000 1.141 2 S CA 0.008 58.207 58.200 -0.001 0.000 1.080 2 S CB 0.622 63.821 63.200 -0.001 0.000 0.978 2 S HN 0.744 nan 8.310 nan 0.000 0.479 3 S N 3.347 119.044 115.700 -0.004 0.000 2.568 3 S HA 0.543 5.013 4.470 -0.000 0.000 0.293 3 S C -0.432 174.164 174.600 -0.007 0.000 1.089 3 S CA -0.937 57.260 58.200 -0.005 0.000 0.945 3 S CB 0.976 64.174 63.200 -0.005 0.000 1.077 3 S HN 0.639 nan 8.310 nan 0.000 0.485 4 T N 4.190 118.741 114.554 -0.007 0.000 2.822 4 T HA 0.195 4.545 4.350 -0.000 0.000 0.288 4 T C -2.112 172.581 174.700 -0.011 0.000 0.991 4 T CA -0.327 61.768 62.100 -0.008 0.000 1.176 4 T CB -0.759 68.105 68.868 -0.007 0.000 0.951 4 T HN 0.553 nan 8.240 nan 0.000 0.526 5 P HA 0.137 nan 4.420 nan 0.000 0.267 5 P C 0.676 177.964 177.300 -0.021 0.000 1.209 5 P CA -0.285 62.803 63.100 -0.021 0.000 0.763 5 P CB 0.923 32.606 31.700 -0.028 0.000 0.816 6 S N 0.988 116.676 115.700 -0.020 0.000 2.478 6 S HA -0.074 4.396 4.470 -0.000 0.000 0.222 6 S C 1.358 175.945 174.600 -0.022 0.000 1.008 6 S CA 0.517 58.706 58.200 -0.018 0.000 0.928 6 S CB -1.189 62.002 63.200 -0.015 0.000 0.781 6 S HN 0.565 nan 8.310 nan 0.000 0.518 7 N N 1.171 119.854 118.700 -0.028 0.000 2.843 7 N HA 0.299 5.039 4.740 -0.000 0.000 0.284 7 N C 0.052 175.537 175.510 -0.042 0.000 1.274 7 N CA -0.250 52.780 53.050 -0.033 0.000 1.045 7 N CB -0.479 37.986 38.487 -0.037 0.000 1.370 7 N HN 0.691 nan 8.380 nan 0.000 0.525 8 Q N 1.006 120.786 119.800 -0.035 0.000 2.281 8 Q HA 0.028 4.368 4.340 -0.000 0.000 0.267 8 Q C -0.350 175.630 176.000 -0.033 0.000 1.053 8 Q CA -0.385 55.397 55.803 -0.035 0.000 0.905 8 Q CB 0.245 28.968 28.738 -0.025 0.000 1.195 8 Q HN 0.583 nan 8.270 nan 0.000 0.398 9 N N 3.891 122.567 118.700 -0.040 0.000 2.406 9 N HA 0.089 4.829 4.740 -0.000 0.000 0.265 9 N C -0.733 174.764 175.510 -0.023 0.000 1.203 9 N CA 0.204 53.234 53.050 -0.033 0.000 0.945 9 N CB 0.153 38.615 38.487 -0.041 0.000 1.165 9 N HN 0.626 nan 8.380 nan 0.000 0.485 10 I N 3.651 124.210 120.570 -0.018 0.000 2.428 10 I HA 0.427 4.597 4.170 -0.000 0.000 0.289 10 I C 0.282 176.391 176.117 -0.013 0.000 1.019 10 I CA -0.647 60.645 61.300 -0.014 0.000 1.351 10 I CB 0.799 38.792 38.000 -0.013 0.000 1.412 10 I HN 0.653 nan 8.210 nan 0.000 0.513 11 I N 6.959 127.522 120.570 -0.012 0.000 2.439 11 I HA 0.654 4.824 4.170 -0.000 0.000 0.285 11 I C -2.259 173.849 176.117 -0.015 0.000 1.021 11 I CA -2.013 59.279 61.300 -0.014 0.000 1.091 11 I CB 1.830 39.822 38.000 -0.014 0.000 1.242 11 I HN 0.648 nan 8.210 nan 0.000 0.439 12 P HA 0.117 nan 4.420 nan 0.000 0.267 12 P C 0.838 178.126 177.300 -0.019 0.000 1.195 12 P CA 0.006 63.097 63.100 -0.016 0.000 0.773 12 P CB 0.628 32.319 31.700 -0.016 0.000 0.837 13 I N 0.670 121.231 120.570 -0.016 0.000 2.286 13 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 13 I C 1.760 177.863 176.117 -0.023 0.000 1.115 13 I CA 1.269 62.559 61.300 -0.017 0.000 1.392 13 I CB -0.564 37.429 38.000 -0.012 0.000 1.065 13 I HN 0.295 nan 8.210 nan 0.000 0.418 14 I N 0.940 121.497 120.570 -0.022 0.000 2.252 14 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 14 I C 2.537 178.633 176.117 -0.035 0.000 1.102 14 I CA 1.561 62.846 61.300 -0.025 0.000 1.385 14 I CB -0.564 37.424 38.000 -0.020 0.000 1.064 14 I HN 0.107 nan 8.210 nan 0.000 0.414 15 K N 1.130 121.508 120.400 -0.036 0.000 2.148 15 K HA -0.194 4.126 4.320 -0.000 0.000 0.204 15 K C 2.231 178.790 176.600 -0.069 0.000 1.050 15 K CA 1.230 57.488 56.287 -0.047 0.000 0.942 15 K CB -0.009 32.469 32.500 -0.038 0.000 0.724 15 K HN 0.146 nan 8.250 nan 0.000 0.446 16 K N 0.861 121.224 120.400 -0.062 0.000 2.026 16 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 16 K C 1.710 178.247 176.600 -0.105 0.000 1.048 16 K CA 1.965 58.205 56.287 -0.080 0.000 0.929 16 K CB 0.019 32.490 32.500 -0.047 0.000 0.713 16 K HN 0.183 nan 8.250 nan 0.000 0.439 17 E N 0.145 120.302 120.200 -0.072 0.000 2.118 17 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 17 E C 1.942 178.484 176.600 -0.098 0.000 0.992 17 E CA 1.691 58.050 56.400 -0.068 0.000 0.804 17 E CB 0.040 29.718 29.700 -0.037 0.000 0.741 17 E HN 0.264 nan 8.360 nan 0.000 0.458 18 S N 0.660 116.301 115.700 -0.098 0.000 2.359 18 S HA -0.172 4.298 4.470 -0.000 0.000 0.224 18 S C 2.047 176.546 174.600 -0.168 0.000 1.035 18 S CA 1.111 59.249 58.200 -0.103 0.000 1.018 18 S CB -0.265 62.886 63.200 -0.081 0.000 0.876 18 S HN 0.215 nan 8.310 nan 0.000 0.448 19 I N 1.068 121.491 120.570 -0.246 0.000 2.353 19 I HA -0.079 4.091 4.170 -0.000 0.000 0.248 19 I C 2.162 177.818 176.117 -0.769 0.000 1.119 19 I CA 0.675 61.705 61.300 -0.449 0.000 1.417 19 I CB -0.405 37.324 38.000 -0.452 0.000 1.078 19 I HN 0.127 nan 8.210 nan 0.000 0.421 20 V N 0.001 119.595 119.914 -0.533 0.000 2.427 20 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 20 V C 2.502 178.473 176.094 -0.204 0.000 1.051 20 V CA 1.908 63.974 62.300 -0.389 0.000 1.048 20 V CB -0.406 31.360 31.823 -0.095 0.000 0.666 20 V HN 0.359 nan 8.190 nan 0.000 0.456 21 S N -0.034 115.580 115.700 -0.143 0.000 2.419 21 S HA -0.093 4.377 4.470 -0.000 0.000 0.233 21 S C 1.840 176.397 174.600 -0.072 0.000 1.016 21 S CA 1.341 59.499 58.200 -0.069 0.000 0.974 21 S CB -0.263 62.906 63.200 -0.051 0.000 0.786 21 S HN 0.464 nan 8.310 nan 0.000 0.492 22 L N -0.232 120.927 121.223 -0.107 0.000 2.095 22 L HA 0.007 4.347 4.340 -0.000 0.000 0.204 22 L C 2.070 178.967 176.870 0.044 0.000 1.080 22 L CA 0.814 55.634 54.840 -0.032 0.000 0.759 22 L CB -0.459 41.586 42.059 -0.023 0.000 0.914 22 L HN 0.233 nan 8.230 nan 0.000 0.439 23 F N 1.177 120.947 119.950 -0.299 0.000 2.126 23 F HA -0.242 4.285 4.527 -0.000 0.000 0.299 23 F C 2.973 178.342 175.800 -0.719 0.000 1.096 23 F CA 1.361 59.025 58.000 -0.560 0.000 1.255 23 F CB -1.369 37.132 39.000 -0.831 0.000 0.997 23 F HN 0.230 nan 8.300 nan 0.000 0.479 24 E N 0.670 120.661 120.200 -0.348 0.000 2.130 24 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 24 E C 1.737 178.326 176.600 -0.019 0.000 0.998 24 E CA 1.731 58.079 56.400 -0.088 0.000 0.806 24 E CB -0.872 28.867 29.700 0.065 0.000 0.738 24 E HN 0.273 nan 8.360 nan 0.000 0.459 25 K N -1.013 119.368 120.400 -0.031 0.000 2.437 25 K HA 0.260 4.580 4.320 -0.000 0.000 0.198 25 K C 1.357 177.947 176.600 -0.016 0.000 1.024 25 K CA 0.442 56.724 56.287 -0.007 0.000 1.148 25 K CB 0.242 32.741 32.500 -0.001 0.000 0.860 25 K HN 0.599 nan 8.250 nan 0.000 0.515 26 G N 2.143 110.914 108.800 -0.049 0.000 2.179 26 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.257 26 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.257 26 G C 0.045 174.916 174.900 -0.047 0.000 1.010 26 G CA 0.572 45.635 45.100 -0.062 0.000 0.736 26 G HN 0.453 nan 8.290 nan 0.000 0.513 27 I N -0.954 119.611 120.570 -0.009 0.000 2.846 27 I HA 0.773 4.943 4.170 -0.000 0.000 0.307 27 I C 0.308 176.478 176.117 0.089 0.000 1.053 27 I CA -1.598 59.712 61.300 0.015 0.000 1.050 27 I CB 1.241 39.249 38.000 0.014 0.000 1.239 27 I HN 0.114 nan 8.210 nan 0.000 0.439 28 R N 3.437 123.987 120.500 0.083 0.000 2.943 28 R HA 0.400 4.740 4.340 -0.000 0.000 0.246 28 R C 0.382 176.735 176.300 0.088 0.000 1.201 28 R CA -0.710 55.489 56.100 0.164 0.000 1.056 28 R CB 0.977 31.366 30.300 0.149 0.000 1.243 28 R HN 0.604 nan 8.270 nan 0.000 0.498 29 Q N 0.831 120.679 119.800 0.080 0.000 2.084 29 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 29 Q C 0.948 176.965 176.000 0.028 0.000 0.978 29 Q CA 1.901 57.723 55.803 0.032 0.000 0.844 29 Q CB -0.051 28.696 28.738 0.016 0.000 0.898 29 Q HN 0.593 nan 8.270 nan 0.000 0.426 30 D N -1.398 119.022 120.400 0.034 0.000 2.355 30 D HA 0.014 4.654 4.640 -0.000 0.000 0.218 30 D C 1.220 177.532 176.300 0.020 0.000 1.004 30 D CA 1.003 55.017 54.000 0.024 0.000 0.880 30 D CB 0.274 41.088 40.800 0.023 0.000 0.911 30 D HN 0.372 nan 8.370 nan 0.000 0.528 31 G N 0.853 109.666 108.800 0.022 0.000 2.278 31 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.210 31 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.210 31 G C 0.399 175.305 174.900 0.010 0.000 1.000 31 G CA -0.057 45.052 45.100 0.015 0.000 0.635 31 G HN 0.654 nan 8.290 nan 0.000 0.495 32 R N 1.128 121.633 120.500 0.007 0.000 2.615 32 R HA 0.646 4.986 4.340 -0.000 0.000 0.270 32 R C 0.127 176.414 176.300 -0.022 0.000 1.081 32 R CA -0.272 55.826 56.100 -0.004 0.000 1.154 32 R CB 0.918 31.215 30.300 -0.005 0.000 1.063 32 R HN 0.209 nan 8.270 nan 0.000 0.519 33 K N 0.898 121.280 120.400 -0.030 0.000 2.149 33 K HA 0.068 4.388 4.320 -0.000 0.000 0.245 33 K C 1.373 177.917 176.600 -0.093 0.000 1.024 33 K CA -0.343 55.914 56.287 -0.052 0.000 0.899 33 K CB 0.486 32.964 32.500 -0.037 0.000 1.038 33 K HN 0.501 nan 8.250 nan 0.000 0.496 34 L N 0.845 121.986 121.223 -0.136 0.000 2.263 34 L HA -0.200 4.140 4.340 -0.000 0.000 0.216 34 L C 1.927 178.705 176.870 -0.152 0.000 1.111 34 L CA 1.581 56.292 54.840 -0.215 0.000 0.773 34 L CB -0.731 41.189 42.059 -0.231 0.000 0.906 34 L HN 0.837 nan 8.230 nan 0.000 0.439 35 T N -6.039 108.461 114.554 -0.090 0.000 3.092 35 T HA 0.140 4.490 4.350 -0.000 0.000 0.258 35 T C 0.361 175.047 174.700 -0.023 0.000 1.031 35 T CA -0.566 61.501 62.100 -0.055 0.000 0.925 35 T CB -0.001 68.849 68.868 -0.030 0.000 1.036 35 T HN -0.048 nan 8.240 nan 0.000 0.544 36 D N 1.352 121.732 120.400 -0.032 0.000 2.255 36 D HA 0.333 4.973 4.640 -0.000 0.000 0.249 36 D C -0.601 175.700 176.300 0.002 0.000 1.078 36 D CA -0.361 53.648 54.000 0.016 0.000 0.896 36 D CB 0.680 41.486 40.800 0.008 0.000 1.194 36 D HN 0.244 nan 8.370 nan 0.000 0.429 37 Y N 0.912 121.207 120.300 -0.008 0.000 2.300 37 Y HA 0.163 4.713 4.550 -0.000 0.000 0.328 37 Y C 1.510 177.410 175.900 0.000 0.000 1.270 37 Y CA 0.042 58.141 58.100 -0.001 0.000 1.352 37 Y CB 0.798 39.259 38.460 0.002 0.000 1.286 37 Y HN 0.084 nan 8.280 nan 0.000 0.536 38 R N 2.369 122.956 120.500 0.145 0.000 2.707 38 R HA 0.202 4.542 4.340 -0.000 0.000 0.270 38 R C -2.364 174.009 176.300 0.122 0.000 1.083 38 R CA -1.569 54.589 56.100 0.097 0.000 1.182 38 R CB -0.239 30.095 30.300 0.056 0.000 1.084 38 R HN 0.398 nan 8.270 nan 0.000 0.528 39 P HA -0.079 nan 4.420 nan 0.000 0.264 39 P C -1.197 176.138 177.300 0.058 0.000 1.183 39 P CA 0.218 63.355 63.100 0.063 0.000 0.763 39 P CB 0.403 32.129 31.700 0.043 0.000 0.807 40 L N 3.143 124.401 121.223 0.057 0.000 2.319 40 L HA 0.482 4.822 4.340 -0.000 0.000 0.281 40 L C -0.590 176.261 176.870 -0.032 0.000 1.005 40 L CA 0.083 54.930 54.840 0.011 0.000 0.828 40 L CB 1.407 43.469 42.059 0.006 0.000 1.227 40 L HN 0.141 nan 8.230 nan 0.000 0.415 41 S N 5.864 121.501 115.700 -0.106 0.000 2.454 41 S HA 0.745 5.215 4.470 -0.000 0.000 0.306 41 S C -0.535 173.886 174.600 -0.299 0.000 1.100 41 S CA -0.385 57.729 58.200 -0.145 0.000 1.087 41 S CB 1.009 64.173 63.200 -0.060 0.000 1.019 41 S HN 0.522 nan 8.310 nan 0.000 0.480 42 I N 2.501 122.810 120.570 -0.435 0.000 2.499 42 I HA 0.327 4.497 4.170 -0.000 0.000 0.288 42 I C -0.528 175.535 176.117 -0.091 0.000 1.048 42 I CA -0.427 60.689 61.300 -0.306 0.000 1.062 42 I CB 2.326 40.074 38.000 -0.421 0.000 1.238 42 I HN 0.411 nan 8.210 nan 0.000 0.426 43 T N 6.842 121.363 114.554 -0.055 0.000 2.772 43 T HA 0.552 4.902 4.350 -0.000 0.000 0.288 43 T C -0.029 174.706 174.700 0.058 0.000 0.994 43 T CA -0.437 61.679 62.100 0.027 0.000 0.951 43 T CB 0.859 69.750 68.868 0.038 0.000 0.933 43 T HN 0.258 nan 8.240 nan 0.000 0.447 44 L N 2.133 123.402 121.223 0.076 0.000 2.439 44 L HA 0.377 4.717 4.340 -0.000 0.000 0.259 44 L C 0.829 177.760 176.870 0.101 0.000 1.129 44 L CA -0.549 54.339 54.840 0.079 0.000 0.803 44 L CB 0.299 42.398 42.059 0.066 0.000 1.161 44 L HN 0.695 nan 8.230 nan 0.000 0.462 45 D N -0.320 120.133 120.400 0.088 0.000 2.704 45 D HA -0.299 4.341 4.640 -0.000 0.000 0.232 45 D C 0.329 176.687 176.300 0.097 0.000 1.183 45 D CA 0.766 54.811 54.000 0.074 0.000 0.647 45 D CB -0.580 40.246 40.800 0.043 0.000 1.013 45 D HN 0.511 nan 8.370 nan 0.000 0.415 46 Y N 0.397 120.701 120.300 0.005 0.000 2.231 46 Y HA 0.317 4.867 4.550 -0.000 0.000 0.294 46 Y C 1.399 177.296 175.900 -0.004 0.000 1.120 46 Y CA 1.178 59.279 58.100 0.002 0.000 1.141 46 Y CB 0.067 38.527 38.460 0.000 0.000 1.022 46 Y HN 0.257 nan 8.280 nan 0.000 0.523 47 A N 1.709 124.567 122.820 0.063 0.000 2.343 47 A HA 0.226 4.546 4.320 -0.000 0.000 0.305 47 A C 0.965 178.531 177.584 -0.030 0.000 1.308 47 A CA -0.559 51.465 52.037 -0.021 0.000 0.949 47 A CB 0.145 19.163 19.000 0.029 0.000 1.148 47 A HN 0.333 nan 8.150 nan 0.000 0.545 48 K N 2.159 122.517 120.400 -0.070 0.000 2.148 48 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 48 K C 1.083 177.676 176.600 -0.011 0.000 1.050 48 K CA 1.381 57.643 56.287 -0.041 0.000 0.942 48 K CB 0.014 32.479 32.500 -0.059 0.000 0.724 48 K HN 0.679 nan 8.250 nan 0.000 0.446 49 K N 0.592 120.981 120.400 -0.017 0.000 2.444 49 K HA 0.125 4.445 4.320 -0.000 0.000 0.193 49 K C 0.481 177.092 176.600 0.019 0.000 1.024 49 K CA -0.124 56.161 56.287 -0.003 0.000 1.077 49 K CB 0.380 32.868 32.500 -0.019 0.000 0.833 49 K HN 0.065 nan 8.250 nan 0.000 0.517 50 A N 1.035 123.867 122.820 0.021 0.000 2.386 50 A HA 0.034 4.354 4.320 -0.000 0.000 0.248 50 A C 0.208 177.831 177.584 0.065 0.000 1.082 50 A CA -0.259 51.802 52.037 0.039 0.000 0.789 50 A CB 0.295 19.314 19.000 0.033 0.000 1.025 50 A HN 0.107 nan 8.150 nan 0.000 0.490 51 D N 0.190 120.637 120.400 0.078 0.000 2.269 51 D HA 0.236 4.876 4.640 -0.000 0.000 0.208 51 D C 0.778 177.076 176.300 -0.002 0.000 0.963 51 D CA 1.906 55.948 54.000 0.070 0.000 0.864 51 D CB 0.164 41.000 40.800 0.060 0.000 0.936 51 D HN 0.785 nan 8.370 nan 0.000 0.505 52 G N -0.779 108.028 108.800 0.011 0.000 2.752 52 G HA2 0.487 4.447 3.960 -0.000 0.000 0.298 52 G HA3 0.487 4.447 3.960 -0.000 0.000 0.298 52 G C -1.146 173.775 174.900 0.035 0.000 1.434 52 G CA -0.411 44.694 45.100 0.008 0.000 1.004 52 G HN 0.070 nan 8.290 nan 0.000 0.560 53 S N -0.503 115.227 115.700 0.050 0.000 2.607 53 S HA 0.970 5.440 4.470 -0.000 0.000 0.273 53 S C -0.594 174.052 174.600 0.078 0.000 1.148 53 S CA -0.335 57.906 58.200 0.068 0.000 0.833 53 S CB 2.129 65.378 63.200 0.083 0.000 1.130 53 S HN 2.423 nan 8.310 nan 0.000 0.470 54 A N 0.749 123.612 122.820 0.072 0.000 2.488 54 A HA 0.695 5.015 4.320 -0.000 0.000 0.295 54 A C -1.691 175.896 177.584 0.005 0.000 1.045 54 A CA -0.577 51.487 52.037 0.046 0.000 0.703 54 A CB 1.402 20.420 19.000 0.030 0.000 1.271 54 A HN 1.355 nan 8.150 nan 0.000 0.400 55 L N 3.265 124.454 121.223 -0.057 0.000 2.280 55 L HA 0.740 5.080 4.340 -0.000 0.000 0.287 55 L C -1.142 175.635 176.870 -0.155 0.000 1.023 55 L CA -0.326 54.410 54.840 -0.173 0.000 0.819 55 L CB 1.484 43.255 42.059 -0.479 0.000 1.212 55 L HN 0.440 nan 8.230 nan 0.000 0.420 56 V N 5.548 125.389 119.914 -0.123 0.000 2.398 56 V HA 0.458 4.578 4.120 -0.000 0.000 0.286 56 V C -0.146 175.884 176.094 -0.107 0.000 1.026 56 V CA -0.696 61.532 62.300 -0.119 0.000 0.868 56 V CB 1.572 33.342 31.823 -0.089 0.000 0.982 56 V HN 0.662 nan 8.190 nan 0.000 0.443 57 K N 4.789 125.125 120.400 -0.107 0.000 2.389 57 K HA 0.505 4.825 4.320 -0.000 0.000 0.261 57 K C -1.136 175.435 176.600 -0.047 0.000 1.014 57 K CA -0.653 55.591 56.287 -0.071 0.000 0.920 57 K CB 1.570 34.031 32.500 -0.064 0.000 1.149 57 K HN 0.416 nan 8.250 nan 0.000 0.444 58 L N 3.583 124.791 121.223 -0.024 0.000 2.283 58 L HA 0.397 4.737 4.340 -0.000 0.000 0.281 58 L C 0.622 177.503 176.870 0.018 0.000 1.033 58 L CA 0.807 55.658 54.840 0.018 0.000 0.848 58 L CB 0.380 42.468 42.059 0.049 0.000 1.226 58 L HN 0.875 nan 8.230 nan 0.000 0.429 59 G N 3.615 112.430 108.800 0.024 0.000 2.591 59 G HA2 -0.437 3.523 3.960 -0.000 0.000 0.298 59 G HA3 -0.437 3.523 3.960 -0.000 0.000 0.298 59 G C 0.718 175.622 174.900 0.007 0.000 1.195 59 G CA 0.724 45.834 45.100 0.017 0.000 0.989 59 G HN 1.080 nan 8.290 nan 0.000 0.551 60 T N -1.656 112.903 114.554 0.008 0.000 3.081 60 T HA 0.373 4.723 4.350 -0.000 0.000 0.250 60 T C 1.136 175.835 174.700 -0.001 0.000 1.100 60 T CA 1.489 63.594 62.100 0.008 0.000 1.038 60 T CB -0.103 68.777 68.868 0.021 0.000 0.962 60 T HN 0.814 nan 8.240 nan 0.000 0.516 61 T N 3.495 118.039 114.554 -0.018 0.000 2.870 61 T HA 0.480 4.830 4.350 -0.000 0.000 0.300 61 T C -0.252 174.420 174.700 -0.048 0.000 0.989 61 T CA 0.030 62.100 62.100 -0.049 0.000 1.139 61 T CB 0.449 69.267 68.868 -0.084 0.000 0.920 61 T HN 0.290 nan 8.240 nan 0.000 0.537 62 M N 3.426 122.996 119.600 -0.049 0.000 2.204 62 M HA 0.438 4.918 4.480 -0.000 0.000 0.293 62 M C -1.250 175.025 176.300 -0.041 0.000 0.994 62 M CA -0.831 54.439 55.300 -0.050 0.000 0.925 62 M CB 2.201 34.775 32.600 -0.044 0.000 1.577 62 M HN 0.284 nan 8.290 nan 0.000 0.439 63 V N 4.104 123.991 119.914 -0.044 0.000 2.604 63 V HA 0.553 4.673 4.120 -0.000 0.000 0.305 63 V C -1.010 175.078 176.094 -0.011 0.000 1.043 63 V CA -0.821 61.471 62.300 -0.013 0.000 0.888 63 V CB 2.372 34.186 31.823 -0.016 0.000 0.995 63 V HN 0.698 nan 8.190 nan 0.000 0.429 64 L N 4.608 125.855 121.223 0.042 0.000 2.325 64 L HA 0.927 5.267 4.340 -0.000 0.000 0.281 64 L C -0.038 176.889 176.870 0.094 0.000 1.004 64 L CA -0.124 54.741 54.840 0.041 0.000 0.823 64 L CB 1.160 43.246 42.059 0.044 0.000 1.236 64 L HN 0.782 nan 8.230 nan 0.000 0.415 65 A N 3.352 126.216 122.820 0.074 0.000 2.350 65 A HA 0.947 5.267 4.320 -0.000 0.000 0.324 65 A C -0.267 177.363 177.584 0.077 0.000 1.118 65 A CA -0.006 52.087 52.037 0.093 0.000 0.783 65 A CB 1.424 20.473 19.000 0.080 0.000 1.236 65 A HN 0.944 nan 8.150 nan 0.000 0.457 66 G N 0.312 109.160 108.800 0.081 0.000 2.682 66 G HA2 0.621 4.581 3.960 -0.000 0.000 0.300 66 G HA3 0.621 4.581 3.960 -0.000 0.000 0.300 66 G C -0.471 174.478 174.900 0.082 0.000 1.391 66 G CA 0.068 45.206 45.100 0.064 0.000 0.990 66 G HN 1.191 nan 8.290 nan 0.000 0.501 67 T N -1.361 113.235 114.554 0.070 0.000 2.895 67 T HA 0.767 5.117 4.350 -0.000 0.000 0.283 67 T C -0.541 174.220 174.700 0.101 0.000 1.014 67 T CA -0.846 61.306 62.100 0.087 0.000 1.037 67 T CB 2.292 71.183 68.868 0.038 0.000 1.006 67 T HN 0.399 nan 8.240 nan 0.000 0.468 68 K N 1.861 122.363 120.400 0.170 0.000 2.578 68 K HA 0.603 4.923 4.320 -0.000 0.000 0.250 68 K C -1.648 175.130 176.600 0.296 0.000 0.955 68 K CA -0.645 55.755 56.287 0.190 0.000 0.825 68 K CB 1.127 33.714 32.500 0.145 0.000 1.151 68 K HN 0.494 nan 8.250 nan 0.000 0.432 69 L N 2.705 124.063 121.223 0.226 0.000 2.325 69 L HA 0.526 4.866 4.340 -0.000 0.000 0.279 69 L C -0.180 176.956 176.870 0.443 0.000 1.054 69 L CA 0.212 55.201 54.840 0.248 0.000 0.804 69 L CB 1.313 43.338 42.059 -0.058 0.000 1.200 69 L HN 0.656 nan 8.230 nan 0.000 0.436 70 E N 2.515 123.053 120.200 0.562 0.000 2.408 70 E HA 0.515 4.865 4.350 -0.000 0.000 0.275 70 E C -1.338 175.510 176.600 0.413 0.000 0.935 70 E CA -0.768 55.932 56.400 0.500 0.000 0.775 70 E CB 2.683 32.675 29.700 0.488 0.000 1.277 70 E HN 0.333 nan 8.360 nan 0.000 0.455 71 I N 2.164 122.833 120.570 0.165 0.000 2.330 71 I HA 0.296 4.466 4.170 -0.000 0.000 0.289 71 I C -0.702 175.420 176.117 0.008 0.000 1.001 71 I CA -0.285 60.973 61.300 -0.070 0.000 1.193 71 I CB 0.926 38.761 38.000 -0.275 0.000 1.345 71 I HN 0.256 nan 8.210 nan 0.000 0.461 72 D N 4.566 124.974 120.400 0.014 0.000 2.523 72 D HA 0.373 5.013 4.640 -0.000 0.000 0.236 72 D C -0.093 176.223 176.300 0.026 0.000 1.094 72 D CA -0.588 53.444 54.000 0.054 0.000 0.942 72 D CB 1.574 42.450 40.800 0.126 0.000 1.447 72 D HN 0.355 nan 8.370 nan 0.000 0.479 73 K N 1.321 121.746 120.400 0.043 0.000 2.368 73 K HA 0.396 4.716 4.320 -0.000 0.000 0.282 73 K C -2.274 174.385 176.600 0.099 0.000 1.035 73 K CA -1.133 55.178 56.287 0.041 0.000 0.973 73 K CB -0.729 31.790 32.500 0.031 0.000 0.957 73 K HN 0.262 nan 8.250 nan 0.000 0.474 74 P HA 0.081 nan 4.420 nan 0.000 0.270 74 P C -0.608 176.838 177.300 0.244 0.000 1.223 74 P CA -0.402 62.773 63.100 0.124 0.000 0.785 74 P CB 0.163 31.883 31.700 0.033 0.000 0.923 75 Y N -0.495 119.793 120.300 -0.019 0.000 2.550 75 Y HA 0.075 4.625 4.550 -0.000 0.000 0.343 75 Y C 2.402 178.295 175.900 -0.012 0.000 1.245 75 Y CA 0.123 58.214 58.100 -0.014 0.000 1.462 75 Y CB -1.170 37.280 38.460 -0.017 0.000 1.340 75 Y HN 0.563 nan 8.280 nan 0.000 0.604 76 E N 1.114 121.388 120.200 0.123 0.000 2.153 76 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 76 E C 1.770 178.411 176.600 0.069 0.000 0.988 76 E CA 1.651 58.090 56.400 0.066 0.000 0.811 76 E CB -1.250 28.467 29.700 0.027 0.000 0.746 76 E HN 0.831 nan 8.360 nan 0.000 0.466 77 D N 0.477 120.935 120.400 0.096 0.000 2.097 77 D HA -0.050 4.590 4.640 -0.000 0.000 0.197 77 D C 1.879 178.214 176.300 0.057 0.000 0.984 77 D CA 1.762 55.806 54.000 0.075 0.000 0.826 77 D CB -0.563 40.291 40.800 0.090 0.000 0.973 77 D HN 0.665 nan 8.370 nan 0.000 0.460 78 T N -1.778 112.816 114.554 0.067 0.000 3.254 78 T HA 0.517 4.867 4.350 -0.000 0.000 0.385 78 T C -2.377 172.324 174.700 0.002 0.000 1.528 78 T CA -1.237 60.867 62.100 0.006 0.000 1.212 78 T CB 1.526 70.358 68.868 -0.061 0.000 1.145 78 T HN 0.022 nan 8.240 nan 0.000 0.631 79 P HA 0.155 nan 4.420 nan 0.000 0.227 79 P C 0.871 178.166 177.300 -0.009 0.000 1.161 79 P CA 0.681 63.787 63.100 0.010 0.000 0.788 79 P CB -0.011 31.696 31.700 0.011 0.000 0.822 80 N N -0.119 118.571 118.700 -0.018 0.000 2.699 80 N HA 0.227 4.967 4.740 -0.000 0.000 0.317 80 N C -0.122 175.367 175.510 -0.036 0.000 1.661 80 N CA -0.372 52.665 53.050 -0.023 0.000 0.979 80 N CB -0.276 38.201 38.487 -0.016 0.000 1.329 80 N HN 0.125 nan 8.380 nan 0.000 0.497 81 Q N -0.583 119.186 119.800 -0.053 0.000 2.340 81 Q HA 0.557 4.897 4.340 -0.000 0.000 0.276 81 Q C -0.083 175.860 176.000 -0.095 0.000 1.048 81 Q CA -0.976 54.781 55.803 -0.077 0.000 0.832 81 Q CB 2.253 30.926 28.738 -0.108 0.000 1.373 81 Q HN 0.538 nan 8.270 nan 0.000 0.409 82 G N 1.376 110.131 108.800 -0.075 0.000 2.621 82 G HA2 0.305 4.265 3.960 -0.000 0.000 0.271 82 G HA3 0.305 4.265 3.960 -0.000 0.000 0.271 82 G C -0.355 174.444 174.900 -0.167 0.000 1.236 82 G CA -0.295 44.762 45.100 -0.072 0.000 0.958 82 G HN 0.511 nan 8.290 nan 0.000 0.512 83 N N -0.890 117.701 118.700 -0.182 0.000 2.314 83 N HA 0.455 5.195 4.740 -0.000 0.000 0.304 83 N C -1.414 173.954 175.510 -0.238 0.000 1.073 83 N CA -0.485 52.394 53.050 -0.286 0.000 0.822 83 N CB 2.500 40.772 38.487 -0.359 0.000 1.280 83 N HN 0.332 nan 8.380 nan 0.000 0.489 84 L N 2.077 123.163 121.223 -0.229 0.000 2.349 84 L HA 0.613 4.953 4.340 -0.000 0.000 0.278 84 L C -1.329 175.424 176.870 -0.196 0.000 0.996 84 L CA -0.363 54.363 54.840 -0.190 0.000 0.825 84 L CB 0.920 42.907 42.059 -0.120 0.000 1.243 84 L HN 0.488 nan 8.230 nan 0.000 0.412 85 I N 6.165 126.595 120.570 -0.234 0.000 2.420 85 I HA 0.361 4.531 4.170 -0.000 0.000 0.282 85 I C -0.593 175.537 176.117 0.021 0.000 1.019 85 I CA -0.717 60.490 61.300 -0.155 0.000 1.130 85 I CB 1.718 39.491 38.000 -0.378 0.000 1.262 85 I HN 0.284 nan 8.210 nan 0.000 0.454 86 V N 5.518 125.457 119.914 0.041 0.000 2.607 86 V HA 0.363 4.483 4.120 -0.000 0.000 0.289 86 V C -0.165 175.996 176.094 0.112 0.000 1.053 86 V CA -0.436 61.911 62.300 0.078 0.000 0.996 86 V CB 1.708 33.559 31.823 0.046 0.000 0.995 86 V HN 0.771 nan 8.190 nan 0.000 0.476 87 N N 2.424 121.202 118.700 0.130 0.000 2.503 87 N HA 0.523 5.263 4.740 -0.000 0.000 0.287 87 N C -1.518 174.043 175.510 0.084 0.000 1.096 87 N CA -0.344 52.779 53.050 0.122 0.000 0.936 87 N CB 1.913 40.508 38.487 0.180 0.000 1.570 87 N HN 0.368 nan 8.380 nan 0.000 0.504 88 V N 1.134 121.064 119.914 0.026 0.000 2.513 88 V HA 0.871 4.991 4.120 -0.000 0.000 0.299 88 V C 0.018 176.037 176.094 -0.124 0.000 1.035 88 V CA -0.537 61.745 62.300 -0.029 0.000 0.889 88 V CB 1.188 33.005 31.823 -0.011 0.000 0.988 88 V HN 0.770 nan 8.190 nan 0.000 0.440 89 E N 4.779 124.802 120.200 -0.296 0.000 2.283 89 E HA 0.658 5.008 4.350 -0.000 0.000 0.258 89 E C -1.015 175.387 176.600 -0.329 0.000 0.893 89 E CA -0.600 55.551 56.400 -0.416 0.000 0.798 89 E CB 1.345 30.567 29.700 -0.796 0.000 1.242 89 E HN 0.715 nan 8.360 nan 0.000 0.414 90 L N 2.243 123.386 121.223 -0.135 0.000 2.349 90 L HA 0.453 4.793 4.340 -0.000 0.000 0.275 90 L C 1.102 177.957 176.870 -0.025 0.000 1.115 90 L CA -0.243 54.582 54.840 -0.026 0.000 0.820 90 L CB 0.916 43.011 42.059 0.060 0.000 1.135 90 L HN 0.705 nan 8.230 nan 0.000 0.445 91 L N 0.796 122.034 121.223 0.025 0.000 2.653 91 L HA 0.244 4.584 4.340 -0.000 0.000 0.230 91 L C -0.971 175.927 176.870 0.046 0.000 1.055 91 L CA -0.388 54.474 54.840 0.036 0.000 0.880 91 L CB -0.877 41.224 42.059 0.070 0.000 1.195 91 L HN 0.579 nan 8.230 nan 0.000 0.492 105 E N -1.677 118.527 120.200 0.005 0.000 1.474 105 E HA -0.025 4.325 4.350 -0.000 0.000 0.228 105 E C 0.360 176.967 176.600 0.012 0.000 1.061 105 E CA 0.174 56.579 56.400 0.007 0.000 1.329 105 E CB -0.750 28.952 29.700 0.004 0.000 4.423 105 E HN 0.201 nan 8.360 nan 0.000 0.784 106 N N 1.250 119.960 118.700 0.017 0.000 2.300 106 N HA 0.015 4.755 4.740 -0.000 0.000 0.179 106 N C 1.672 177.201 175.510 0.031 0.000 1.016 106 N CA 1.186 54.255 53.050 0.031 0.000 0.876 106 N CB 0.059 38.577 38.487 0.051 0.000 0.979 106 N HN 0.242 nan 8.380 nan 0.000 0.432 107 A N 1.943 124.776 122.820 0.022 0.000 1.858 107 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 107 A C 2.309 179.898 177.584 0.010 0.000 1.190 107 A CA 0.862 52.905 52.037 0.009 0.000 0.617 107 A CB -0.733 18.261 19.000 -0.011 0.000 0.827 107 A HN 0.133 nan 8.150 nan 0.000 0.443 108 I N -0.476 120.100 120.570 0.011 0.000 2.151 108 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 108 I C 2.669 178.795 176.117 0.015 0.000 1.080 108 I CA 1.909 63.218 61.300 0.016 0.000 1.339 108 I CB -0.360 37.649 38.000 0.016 0.000 1.039 108 I HN 0.521 nan 8.210 nan 0.000 0.409 109 E N 1.218 121.426 120.200 0.012 0.000 2.077 109 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 109 E C 2.378 178.983 176.600 0.008 0.000 0.989 109 E CA 1.320 57.725 56.400 0.009 0.000 0.800 109 E CB -0.050 29.655 29.700 0.008 0.000 0.746 109 E HN 0.465 nan 8.360 nan 0.000 0.452 110 L N 0.363 121.594 121.223 0.012 0.000 2.046 110 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 110 L C 2.677 179.555 176.870 0.012 0.000 1.077 110 L CA 1.268 56.114 54.840 0.010 0.000 0.747 110 L CB -0.402 41.663 42.059 0.010 0.000 0.896 110 L HN 0.167 nan 8.230 nan 0.000 0.432 111 A N 0.042 122.871 122.820 0.016 0.000 1.883 111 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 111 A C 2.348 179.944 177.584 0.020 0.000 1.186 111 A CA 1.701 53.753 52.037 0.024 0.000 0.624 111 A CB -0.502 18.517 19.000 0.032 0.000 0.822 111 A HN 0.344 nan 8.150 nan 0.000 0.444 112 R N -0.780 119.729 120.500 0.015 0.000 2.081 112 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 112 R C 2.053 178.355 176.300 0.004 0.000 1.131 112 R CA 1.393 57.499 56.100 0.010 0.000 0.960 112 R CB -0.695 29.610 30.300 0.008 0.000 0.856 112 R HN 0.378 nan 8.270 nan 0.000 0.436 113 V N 0.789 120.703 119.914 0.000 0.000 2.287 113 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 113 V C 2.392 178.486 176.094 -0.000 0.000 1.053 113 V CA 1.693 63.988 62.300 -0.007 0.000 1.027 113 V CB -0.332 31.483 31.823 -0.013 0.000 0.646 113 V HN 0.128 nan 8.190 nan 0.000 0.447 114 V N 0.341 120.260 119.914 0.009 0.000 2.261 114 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 114 V C 2.456 178.560 176.094 0.016 0.000 1.047 114 V CA 2.402 64.712 62.300 0.017 0.000 1.015 114 V CB -0.749 31.089 31.823 0.024 0.000 0.642 114 V HN 0.699 nan 8.190 nan 0.000 0.446 115 D N 0.093 120.501 120.400 0.013 0.000 2.126 115 D HA -0.271 4.369 4.640 -0.000 0.000 0.190 115 D C 2.350 178.651 176.300 0.002 0.000 1.001 115 D CA 1.970 55.974 54.000 0.006 0.000 0.841 115 D CB -0.114 40.688 40.800 0.004 0.000 0.949 115 D HN 0.317 nan 8.370 nan 0.000 0.446 116 R N -0.124 120.377 120.500 0.001 0.000 2.103 116 R HA -0.134 4.206 4.340 -0.000 0.000 0.242 116 R C 2.625 178.928 176.300 0.004 0.000 1.142 116 R CA 1.789 57.888 56.100 -0.002 0.000 0.960 116 R CB -0.220 30.076 30.300 -0.007 0.000 0.858 116 R HN 0.281 nan 8.270 nan 0.000 0.439 117 S N -0.185 115.520 115.700 0.009 0.000 2.470 117 S HA 0.012 4.482 4.470 -0.000 0.000 0.225 117 S C 1.911 176.535 174.600 0.041 0.000 1.006 117 S CA 0.392 58.604 58.200 0.019 0.000 0.934 117 S CB -0.041 63.167 63.200 0.013 0.000 0.778 117 S HN 0.235 nan 8.310 nan 0.000 0.517 118 L N 0.390 121.633 121.223 0.034 0.000 2.240 118 L HA 0.204 4.544 4.340 -0.000 0.000 0.211 118 L C 3.044 179.926 176.870 0.021 0.000 1.106 118 L CA 0.899 55.762 54.840 0.038 0.000 0.793 118 L CB -0.244 41.828 42.059 0.021 0.000 0.927 118 L HN 0.329 nan 8.230 nan 0.000 0.446 119 R N -0.120 120.385 120.500 0.008 0.000 2.087 119 R HA -0.074 4.266 4.340 -0.000 0.000 0.216 119 R C 1.678 177.982 176.300 0.006 0.000 1.114 119 R CA 0.982 57.078 56.100 -0.008 0.000 1.002 119 R CB 0.141 30.429 30.300 -0.020 0.000 0.903 119 R HN 0.196 nan 8.270 nan 0.000 0.445 120 D N 0.347 120.756 120.400 0.016 0.000 2.219 120 D HA -0.113 4.527 4.640 -0.000 0.000 0.205 120 D C 1.778 178.109 176.300 0.052 0.000 0.970 120 D CA 1.557 55.571 54.000 0.023 0.000 0.851 120 D CB -0.055 40.754 40.800 0.015 0.000 0.943 120 D HN 0.295 nan 8.370 nan 0.000 0.488 121 S N 0.139 115.888 115.700 0.082 0.000 2.481 121 S HA -0.094 4.376 4.470 -0.000 0.000 0.231 121 S C 1.133 175.852 174.600 0.198 0.000 0.996 121 S CA 0.370 58.668 58.200 0.164 0.000 0.942 121 S CB -0.161 63.172 63.200 0.222 0.000 0.768 121 S HN 0.188 nan 8.310 nan 0.000 0.520 122 K N 0.126 120.574 120.400 0.080 0.000 3.035 122 K HA -0.265 4.055 4.320 -0.000 0.000 0.262 122 K C 1.027 177.552 176.600 -0.124 0.000 1.024 122 K CA 0.348 56.632 56.287 -0.006 0.000 0.748 122 K CB -1.657 30.838 32.500 -0.008 0.000 1.247 122 K HN 0.604 nan 8.250 nan 0.000 0.482 123 A N 0.063 122.852 122.820 -0.050 0.000 1.902 123 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 123 A C 0.831 178.292 177.584 -0.204 0.000 1.181 123 A CA 1.200 53.140 52.037 -0.161 0.000 0.623 123 A CB 0.049 19.114 19.000 0.109 0.000 0.818 123 A HN 0.355 nan 8.150 nan 0.000 0.443 124 L N 0.356 121.502 121.223 -0.129 0.000 2.296 124 L HA 0.458 4.798 4.340 -0.000 0.000 0.286 124 L C -1.003 175.790 176.870 -0.128 0.000 1.023 124 L CA -0.692 54.061 54.840 -0.145 0.000 0.812 124 L CB 1.418 43.407 42.059 -0.118 0.000 1.223 124 L HN 0.139 nan 8.230 nan 0.000 0.421 125 D N 4.652 124.970 120.400 -0.136 0.000 2.380 125 D HA 0.153 4.793 4.640 -0.000 0.000 0.230 125 D C 0.978 177.228 176.300 -0.083 0.000 1.154 125 D CA -0.005 53.932 54.000 -0.105 0.000 0.859 125 D CB 0.840 41.577 40.800 -0.105 0.000 1.045 125 D HN 0.666 nan 8.370 nan 0.000 0.495 126 L N 2.645 123.823 121.223 -0.075 0.000 2.291 126 L HA -0.097 4.243 4.340 -0.000 0.000 0.214 126 L C 2.383 179.223 176.870 -0.050 0.000 1.120 126 L CA 1.174 55.972 54.840 -0.069 0.000 0.799 126 L CB -0.420 41.587 42.059 -0.088 0.000 0.925 126 L HN 0.465 nan 8.230 nan 0.000 0.446 127 T N -3.726 110.800 114.554 -0.046 0.000 3.113 127 T HA -0.065 4.285 4.350 -0.000 0.000 0.263 127 T C 1.541 176.229 174.700 -0.019 0.000 1.143 127 T CA 0.473 62.553 62.100 -0.033 0.000 1.090 127 T CB -0.079 68.770 68.868 -0.032 0.000 0.922 127 T HN 0.267 nan 8.240 nan 0.000 0.521 128 K N 0.494 120.882 120.400 -0.020 0.000 2.367 128 K HA 0.302 4.622 4.320 -0.000 0.000 0.194 128 K C 1.059 177.683 176.600 0.040 0.000 1.027 128 K CA 0.082 56.366 56.287 -0.004 0.000 1.075 128 K CB 0.178 32.660 32.500 -0.029 0.000 0.845 128 K HN 0.413 nan 8.250 nan 0.000 0.529 129 L N 1.852 123.108 121.223 0.056 0.000 2.688 129 L HA 0.122 4.462 4.340 -0.000 0.000 0.234 129 L C -0.093 176.870 176.870 0.155 0.000 1.192 129 L CA -0.256 54.687 54.840 0.171 0.000 0.984 129 L CB 0.311 42.452 42.059 0.136 0.000 1.232 129 L HN -0.202 nan 8.230 nan 0.000 0.465 130 V N 0.340 120.295 119.914 0.068 0.000 2.465 130 V HA 0.213 4.333 4.120 -0.000 0.000 0.279 130 V C 1.051 177.138 176.094 -0.011 0.000 1.045 130 V CA -0.130 62.174 62.300 0.007 0.000 0.938 130 V CB 2.136 33.954 31.823 -0.007 0.000 0.986 130 V HN 0.197 nan 8.190 nan 0.000 0.467 131 I N 2.579 123.096 120.570 -0.087 0.000 2.834 131 I HA 0.253 4.423 4.170 -0.000 0.000 0.239 131 I C 1.248 177.323 176.117 -0.069 0.000 1.073 131 I CA 0.878 62.115 61.300 -0.106 0.000 1.459 131 I CB 0.106 37.962 38.000 -0.241 0.000 1.288 131 I HN 0.710 nan 8.210 nan 0.000 0.455 132 E N 2.515 122.669 120.200 -0.077 0.000 2.235 132 E HA 0.438 4.788 4.350 -0.000 0.000 0.252 132 E C -2.625 173.951 176.600 -0.041 0.000 0.886 132 E CA -2.200 54.169 56.400 -0.050 0.000 0.767 132 E CB 0.219 29.889 29.700 -0.051 0.000 1.205 132 E HN 0.010 nan 8.360 nan 0.000 0.421 133 P HA 0.129 nan 4.420 nan 0.000 0.261 133 P C 1.323 178.613 177.300 -0.018 0.000 1.173 133 P CA 2.127 65.214 63.100 -0.021 0.000 0.760 133 P CB 1.009 32.700 31.700 -0.015 0.000 0.783 134 G N 1.459 110.251 108.800 -0.013 0.000 2.328 134 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.256 134 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.256 134 G C 1.203 176.099 174.900 -0.008 0.000 1.014 134 G CA 1.021 46.118 45.100 -0.005 0.000 0.620 134 G HN 0.808 nan 8.290 nan 0.000 0.530 135 K N -0.505 119.883 120.400 -0.020 0.000 2.161 135 K HA 0.724 5.044 4.320 -0.000 0.000 0.205 135 K C 1.359 177.937 176.600 -0.037 0.000 1.035 135 K CA 2.138 58.409 56.287 -0.025 0.000 0.970 135 K CB -0.158 32.323 32.500 -0.031 0.000 0.866 135 K HN 2.097 nan 8.250 nan 0.000 0.461 136 S N -0.457 115.206 115.700 -0.061 0.000 2.566 136 S HA 0.597 5.067 4.470 -0.000 0.000 0.273 136 S C -0.574 173.944 174.600 -0.138 0.000 1.157 136 S CA -0.121 58.020 58.200 -0.098 0.000 0.938 136 S CB 0.873 63.994 63.200 -0.132 0.000 1.087 136 S HN 1.105 nan 8.310 nan 0.000 0.474 137 V N -0.791 119.043 119.914 -0.133 0.000 3.102 137 V HA 0.790 4.910 4.120 -0.000 0.000 0.312 137 V C -1.001 175.013 176.094 -0.133 0.000 1.135 137 V CA -1.510 60.712 62.300 -0.130 0.000 1.022 137 V CB 0.799 32.594 31.823 -0.046 0.000 1.056 137 V HN 0.989 nan 8.190 nan 0.000 0.436 138 W N 0.403 121.690 121.300 -0.023 0.000 2.238 138 W HA 0.593 5.253 4.660 -0.000 0.000 0.321 138 W C 0.298 176.778 176.519 -0.065 0.000 1.293 138 W CA 0.048 57.380 57.345 -0.021 0.000 1.204 138 W CB 1.309 30.752 29.460 -0.027 0.000 1.167 138 W HN 0.619 nan 8.180 nan 0.000 0.553 139 T N 2.998 117.699 114.554 0.245 0.000 2.770 139 T HA 0.322 4.672 4.350 -0.000 0.000 0.283 139 T C -0.596 174.069 174.700 -0.059 0.000 0.988 139 T CA -0.653 61.431 62.100 -0.027 0.000 0.957 139 T CB 0.889 69.678 68.868 -0.131 0.000 0.930 139 T HN 0.047 nan 8.240 nan 0.000 0.443 140 V N 4.398 124.220 119.914 -0.153 0.000 2.348 140 V HA 0.262 4.382 4.120 -0.000 0.000 0.270 140 V C -0.665 175.343 176.094 -0.144 0.000 1.037 140 V CA -0.904 61.341 62.300 -0.091 0.000 0.872 140 V CB 0.168 31.940 31.823 -0.085 0.000 1.002 140 V HN 0.848 nan 8.190 nan 0.000 0.464 141 W N 5.922 127.252 121.300 0.050 0.000 2.416 141 W HA 0.524 5.184 4.660 0.000 0.000 0.318 141 W C -0.197 176.348 176.519 0.044 0.000 1.150 141 W CA -0.515 56.863 57.345 0.055 0.000 1.392 141 W CB 0.878 30.378 29.460 0.067 0.000 1.311 141 W HN 0.361 nan 8.180 nan 0.000 0.436 142 L N 5.566 126.925 121.223 0.227 0.000 2.264 142 L HA 0.444 4.784 4.340 -0.000 0.000 0.289 142 L C -0.594 176.398 176.870 0.202 0.000 1.044 142 L CA -0.120 54.820 54.840 0.167 0.000 0.807 142 L CB 0.488 42.604 42.059 0.094 0.000 1.192 142 L HN 0.296 nan 8.230 nan 0.000 0.425 143 D N 5.025 125.544 120.400 0.198 0.000 2.593 143 D HA 0.367 5.007 4.640 -0.000 0.000 0.251 143 D C -1.055 175.408 176.300 0.271 0.000 1.140 143 D CA -0.197 53.951 54.000 0.247 0.000 0.855 143 D CB 2.559 43.521 40.800 0.269 0.000 1.267 143 D HN 0.247 nan 8.370 nan 0.000 0.532 144 V N 3.006 123.080 119.914 0.267 0.000 2.417 144 V HA 0.280 4.400 4.120 -0.000 0.000 0.291 144 V C -1.014 175.237 176.094 0.262 0.000 1.024 144 V CA -0.640 61.793 62.300 0.221 0.000 0.861 144 V CB 1.136 33.022 31.823 0.105 0.000 0.985 144 V HN 0.415 nan 8.190 nan 0.000 0.436 145 Y N 3.137 123.454 120.300 0.028 0.000 2.338 145 Y HA 0.488 5.038 4.550 -0.000 0.000 0.328 145 Y C 0.083 175.991 175.900 0.013 0.000 0.965 145 Y CA -0.872 57.244 58.100 0.027 0.000 1.208 145 Y CB 2.060 40.540 38.460 0.034 0.000 1.132 145 Y HN 0.398 nan 8.280 nan 0.000 0.469 146 V N 6.486 126.422 119.914 0.037 0.000 2.405 146 V HA 0.072 4.192 4.120 -0.000 0.000 0.264 146 V C 0.848 176.978 176.094 0.060 0.000 1.048 146 V CA 0.214 62.526 62.300 0.020 0.000 0.966 146 V CB 0.372 32.181 31.823 -0.025 0.000 1.015 146 V HN 0.818 nan 8.190 nan 0.000 0.477 147 L N 2.158 123.418 121.223 0.063 0.000 2.357 147 L HA 0.394 4.734 4.340 -0.000 0.000 0.211 147 L C 0.392 177.300 176.870 0.063 0.000 1.075 147 L CA 0.582 55.467 54.840 0.075 0.000 0.830 147 L CB 0.246 42.343 42.059 0.064 0.000 0.996 147 L HN 0.518 nan 8.230 nan 0.000 0.467 148 D N -0.853 119.573 120.400 0.043 0.000 2.542 148 D HA 0.168 4.808 4.640 -0.000 0.000 0.252 148 D C -1.431 174.901 176.300 0.054 0.000 1.222 148 D CA -0.492 53.541 54.000 0.054 0.000 0.895 148 D CB 1.167 41.983 40.800 0.026 0.000 1.207 148 D HN -0.070 nan 8.370 nan 0.000 0.558 149 Y N 2.219 122.523 120.300 0.008 0.000 2.636 149 Y HA 0.406 4.956 4.550 0.000 0.000 0.341 149 Y C 1.346 177.250 175.900 0.007 0.000 1.169 149 Y CA -0.108 57.995 58.100 0.006 0.000 1.498 149 Y CB 0.736 39.198 38.460 0.003 0.000 1.362 149 Y HN 0.550 nan 8.280 nan 0.000 0.494 150 G N 2.564 111.391 108.800 0.045 0.000 3.337 150 G HA2 0.422 4.382 3.960 -0.000 0.000 0.246 150 G HA3 0.422 4.382 3.960 -0.000 0.000 0.246 150 G C 0.379 175.311 174.900 0.053 0.000 1.131 150 G CA 0.159 45.298 45.100 0.066 0.000 0.773 150 G HN 1.031 nan 8.290 nan 0.000 0.544 151 G N 0.317 109.137 108.800 0.033 0.000 2.719 151 G HA2 0.151 4.111 3.960 -0.000 0.000 0.686 151 G HA3 0.151 4.111 3.960 -0.000 0.000 0.686 151 G C 0.015 174.878 174.900 -0.062 0.000 1.201 151 G CA 0.067 45.194 45.100 0.045 0.000 0.768 151 G HN 1.277 nan 8.290 nan 0.000 0.629 152 N N -0.905 117.772 118.700 -0.038 0.000 2.738 152 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 152 N C 1.434 176.889 175.510 -0.093 0.000 1.047 152 N CA 1.752 54.774 53.050 -0.047 0.000 0.707 152 N CB -0.979 37.484 38.487 -0.040 0.000 0.937 152 N HN 1.428 nan 8.380 nan 0.000 0.545 153 V N 0.058 119.852 119.914 -0.200 0.000 2.343 153 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 153 V C 2.362 178.390 176.094 -0.109 0.000 1.051 153 V CA 1.868 64.015 62.300 -0.256 0.000 1.036 153 V CB -0.499 31.037 31.823 -0.479 0.000 0.654 153 V HN 0.583 nan 8.190 nan 0.000 0.451 154 L N 0.553 121.741 121.223 -0.057 0.000 2.013 154 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 154 L C 2.044 178.924 176.870 0.016 0.000 1.073 154 L CA 2.336 57.168 54.840 -0.012 0.000 0.753 154 L CB -0.905 41.154 42.059 0.001 0.000 0.890 154 L HN 0.335 nan 8.230 nan 0.000 0.432 155 D N -0.384 120.042 120.400 0.045 0.000 2.144 155 D HA -0.098 4.542 4.640 -0.000 0.000 0.200 155 D C 2.194 178.534 176.300 0.068 0.000 0.978 155 D CA 1.440 55.501 54.000 0.101 0.000 0.833 155 D CB -0.243 40.688 40.800 0.218 0.000 0.961 155 D HN 0.519 nan 8.370 nan 0.000 0.470 156 A N 0.010 122.850 122.820 0.033 0.000 1.969 156 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 156 A C 2.436 180.016 177.584 -0.007 0.000 1.169 156 A CA 0.912 52.951 52.037 0.003 0.000 0.635 156 A CB -0.794 18.189 19.000 -0.029 0.000 0.810 156 A HN 0.321 nan 8.150 nan 0.000 0.445 157 C N -1.245 118.051 119.300 -0.007 0.000 2.453 157 C HA -0.072 4.388 4.460 -0.000 0.000 0.277 157 C C 3.038 178.040 174.990 0.020 0.000 1.262 157 C CA 1.567 60.587 59.018 0.004 0.000 1.718 157 C CB -1.383 26.356 27.740 -0.001 0.000 2.031 157 C HN 0.634 nan 8.230 nan 0.000 0.480 158 T N 1.675 116.245 114.554 0.026 0.000 2.699 158 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 158 T C 1.671 176.391 174.700 0.034 0.000 1.036 158 T CA 1.475 63.596 62.100 0.036 0.000 1.147 158 T CB -0.364 68.531 68.868 0.044 0.000 0.862 158 T HN 0.458 nan 8.240 nan 0.000 0.446 159 L N 0.596 121.829 121.223 0.017 0.000 1.994 159 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 159 L C 3.088 179.959 176.870 0.003 0.000 1.071 159 L CA 1.373 56.212 54.840 -0.002 0.000 0.745 159 L CB -0.751 41.289 42.059 -0.033 0.000 0.892 159 L HN 0.237 nan 8.230 nan 0.000 0.431 160 A N -0.544 122.277 122.820 0.001 0.000 1.908 160 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 160 A C 2.494 180.101 177.584 0.037 0.000 1.181 160 A CA 2.267 54.309 52.037 0.010 0.000 0.627 160 A CB -0.725 18.281 19.000 0.010 0.000 0.818 160 A HN 0.408 nan 8.150 nan 0.000 0.445 161 S N -0.480 115.247 115.700 0.045 0.000 2.354 161 S HA -0.162 4.308 4.470 -0.000 0.000 0.219 161 S C 1.931 176.574 174.600 0.073 0.000 1.035 161 S CA 1.539 59.773 58.200 0.057 0.000 1.037 161 S CB -0.752 62.480 63.200 0.053 0.000 0.956 161 S HN 0.341 nan 8.310 nan 0.000 0.428 162 V N 2.186 122.152 119.914 0.087 0.000 2.282 162 V HA -0.287 3.833 4.120 -0.000 0.000 0.249 162 V C 2.630 178.842 176.094 0.197 0.000 1.057 162 V CA 1.916 64.306 62.300 0.150 0.000 1.032 162 V CB -1.261 30.647 31.823 0.141 0.000 0.645 162 V HN 0.567 nan 8.190 nan 0.000 0.447 163 A N -0.323 122.564 122.820 0.113 0.000 1.902 163 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 163 A C 2.411 180.062 177.584 0.112 0.000 1.181 163 A CA 2.052 54.150 52.037 0.102 0.000 0.623 163 A CB -0.751 18.268 19.000 0.032 0.000 0.818 163 A HN 0.601 nan 8.150 nan 0.000 0.443 164 A N -0.371 122.497 122.820 0.081 0.000 1.933 164 A HA 0.000 4.320 4.320 -0.000 0.000 0.218 164 A C 2.145 179.756 177.584 0.046 0.000 1.175 164 A CA 1.421 53.496 52.037 0.063 0.000 0.628 164 A CB -0.534 18.501 19.000 0.058 0.000 0.814 164 A HN 0.472 nan 8.150 nan 0.000 0.444 165 L N -2.527 118.723 121.223 0.045 0.000 2.093 165 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 165 L C 2.398 179.218 176.870 -0.082 0.000 1.085 165 L CA 1.213 56.031 54.840 -0.037 0.000 0.755 165 L CB -0.508 41.513 42.059 -0.064 0.000 0.904 165 L HN 0.450 nan 8.230 nan 0.000 0.435 166 Y N -0.590 119.694 120.300 -0.026 0.000 2.509 166 Y HA -0.136 4.414 4.550 -0.000 0.000 0.293 166 Y C 2.395 178.275 175.900 -0.033 0.000 1.133 166 Y CA 1.099 59.182 58.100 -0.029 0.000 1.283 166 Y CB -0.134 38.320 38.460 -0.010 0.000 1.001 166 Y HN 0.262 nan 8.280 nan 0.000 0.555 167 N N -0.564 118.192 118.700 0.093 0.000 2.353 167 N HA -0.037 4.703 4.740 -0.000 0.000 0.185 167 N C -0.232 175.265 175.510 -0.022 0.000 1.098 167 N CA 0.172 53.248 53.050 0.044 0.000 0.872 167 N CB 0.272 38.791 38.487 0.053 0.000 0.970 167 N HN 0.060 nan 8.380 nan 0.000 0.467 168 T N 1.614 116.130 114.554 -0.063 0.000 2.888 168 T HA 0.095 4.445 4.350 -0.000 0.000 0.301 168 T C -0.097 174.484 174.700 -0.198 0.000 1.001 168 T CA 0.389 62.414 62.100 -0.126 0.000 1.147 168 T CB 1.081 69.859 68.868 -0.150 0.000 0.931 168 T HN 0.007 nan 8.240 nan 0.000 0.541 169 K N 2.647 122.885 120.400 -0.269 0.000 2.265 169 K HA 0.513 4.832 4.320 -0.000 0.000 0.267 169 K C -0.676 175.502 176.600 -0.704 0.000 0.994 169 K CA -0.487 55.550 56.287 -0.417 0.000 0.860 169 K CB 1.261 33.517 32.500 -0.408 0.000 1.099 169 K HN 0.340 nan 8.250 nan 0.000 0.448 170 V N 4.157 123.703 119.914 -0.614 0.000 2.644 170 V HA 0.378 4.498 4.120 -0.000 0.000 0.295 170 V C -0.338 175.424 176.094 -0.554 0.000 1.053 170 V CA -0.764 61.139 62.300 -0.662 0.000 0.987 170 V CB 0.478 31.991 31.823 -0.517 0.000 1.006 170 V HN 0.578 nan 8.190 nan 0.000 0.472 171 Y N 0.885 121.142 120.300 -0.072 0.000 2.568 171 Y HA 0.635 5.185 4.550 -0.000 0.000 0.327 171 Y C 0.798 176.803 175.900 0.175 0.000 1.163 171 Y CA -0.881 57.261 58.100 0.070 0.000 1.219 171 Y CB 0.871 39.390 38.460 0.099 0.000 1.308 171 Y HN 0.616 nan 8.280 nan 0.000 0.503 172 K N 0.455 121.051 120.400 0.326 0.000 2.350 172 K HA 0.506 4.826 4.320 -0.000 0.000 0.279 172 K C -0.899 175.834 176.600 0.222 0.000 1.027 172 K CA -0.434 55.986 56.287 0.222 0.000 0.969 172 K CB -0.149 32.439 32.500 0.147 0.000 0.954 172 K HN 0.494 nan 8.250 nan 0.000 0.474 173 V N 1.833 121.849 119.914 0.170 0.000 2.328 173 V HA 0.565 4.685 4.120 -0.000 0.000 0.278 173 V C 0.564 176.684 176.094 0.043 0.000 1.021 173 V CA -0.593 61.764 62.300 0.094 0.000 0.838 173 V CB 0.754 32.598 31.823 0.035 0.000 0.999 173 V HN 0.960 nan 8.190 nan 0.000 0.447 174 E N 3.121 123.337 120.200 0.028 0.000 2.046 174 E HA 0.647 4.997 4.350 -0.000 0.000 0.279 174 E C 0.049 176.646 176.600 -0.005 0.000 0.989 174 E CA 0.099 56.507 56.400 0.015 0.000 0.798 174 E CB 1.181 30.892 29.700 0.019 0.000 1.086 174 E HN 0.998 nan 8.360 nan 0.000 0.399 181 S N -0.116 115.562 115.700 -0.037 0.000 2.579 181 S HA 0.849 5.319 4.470 -0.000 0.000 0.272 181 S C -0.664 173.941 174.600 0.009 0.000 1.141 181 S CA -0.133 58.056 58.200 -0.017 0.000 0.843 181 S CB 1.553 64.749 63.200 -0.007 0.000 1.122 181 S HN 1.546 nan 8.310 nan 0.000 0.468 182 V N 2.696 122.632 119.914 0.036 0.000 2.439 182 V HA 0.491 4.611 4.120 -0.000 0.000 0.282 182 V C 0.226 176.351 176.094 0.053 0.000 1.039 182 V CA -1.014 61.342 62.300 0.095 0.000 0.913 182 V CB 1.381 33.307 31.823 0.172 0.000 0.983 182 V HN 0.877 nan 8.190 nan 0.000 0.460 183 N N 3.763 122.507 118.700 0.073 0.000 2.817 183 N HA 0.218 4.958 4.740 -0.000 0.000 0.234 183 N C 0.619 176.104 175.510 -0.043 0.000 1.066 183 N CA -0.380 52.682 53.050 0.020 0.000 0.926 183 N CB 0.736 39.249 38.487 0.045 0.000 1.176 183 N HN 0.623 nan 8.380 nan 0.000 0.506 184 K N 1.298 121.571 120.400 -0.211 0.000 2.589 184 K HA -0.039 4.281 4.320 -0.000 0.000 0.192 184 K C 0.344 176.640 176.600 -0.506 0.000 1.029 184 K CA 0.471 56.368 56.287 -0.651 0.000 1.031 184 K CB 0.107 32.233 32.500 -0.624 0.000 0.821 184 K HN 0.549 nan 8.250 nan 0.000 0.502 185 N N -0.809 117.801 118.700 -0.151 0.000 2.177 185 N HA -0.005 4.735 4.740 -0.000 0.000 0.218 185 N C -0.317 175.239 175.510 0.078 0.000 1.182 185 N CA -0.023 53.013 53.050 -0.023 0.000 0.882 185 N CB 0.283 38.754 38.487 -0.026 0.000 1.052 185 N HN 0.024 nan 8.380 nan 0.000 0.519 186 E N 0.434 120.711 120.200 0.129 0.000 2.129 186 E HA 0.560 4.910 4.350 -0.000 0.000 0.268 186 E C -1.044 175.709 176.600 0.256 0.000 0.900 186 E CA -0.916 55.575 56.400 0.152 0.000 0.755 186 E CB 1.341 31.105 29.700 0.106 0.000 1.117 186 E HN 0.157 nan 8.360 nan 0.000 0.410 187 V N 4.125 124.143 119.914 0.175 0.000 2.368 187 V HA 0.104 4.224 4.120 -0.000 0.000 0.266 187 V C 1.381 177.486 176.094 0.019 0.000 1.045 187 V CA -0.299 62.044 62.300 0.072 0.000 0.899 187 V CB 0.942 32.765 31.823 -0.000 0.000 1.006 187 V HN 0.787 nan 8.190 nan 0.000 0.470 188 V N 4.395 124.309 119.914 0.000 0.000 2.346 188 V HA 0.299 4.419 4.120 -0.000 0.000 0.244 188 V C 1.247 177.319 176.094 -0.036 0.000 1.037 188 V CA 1.982 64.285 62.300 0.006 0.000 1.029 188 V CB -0.107 31.744 31.823 0.047 0.000 0.663 188 V HN 1.015 nan 8.190 nan 0.000 0.454 189 G N -1.368 107.375 108.800 -0.095 0.000 2.428 189 G HA2 0.358 4.318 3.960 -0.000 0.000 0.305 189 G HA3 0.358 4.318 3.960 -0.000 0.000 0.305 189 G C -1.346 173.454 174.900 -0.167 0.000 1.260 189 G CA -0.683 44.354 45.100 -0.105 0.000 0.853 189 G HN 0.084 nan 8.290 nan 0.000 0.480 190 K N -0.994 119.315 120.400 -0.151 0.000 2.393 190 K HA 0.676 4.996 4.320 -0.000 0.000 0.241 190 K C -0.769 175.700 176.600 -0.219 0.000 1.055 190 K CA -0.865 55.309 56.287 -0.188 0.000 0.951 190 K CB 1.151 33.563 32.500 -0.146 0.000 1.285 190 K HN 0.156 nan 8.250 nan 0.000 0.500 191 L N 2.664 123.736 121.223 -0.252 0.000 2.417 191 L HA 0.175 4.515 4.340 -0.000 0.000 0.268 191 L C -1.994 174.735 176.870 -0.235 0.000 1.158 191 L CA -1.801 52.883 54.840 -0.261 0.000 0.819 191 L CB 0.006 41.898 42.059 -0.278 0.000 1.112 191 L HN 0.438 nan 8.230 nan 0.000 0.458 192 P HA 0.099 nan 4.420 nan 0.000 0.259 192 P C -0.901 176.272 177.300 -0.212 0.000 1.635 192 P CA 0.131 63.132 63.100 -0.166 0.000 1.199 192 P CB -0.233 31.396 31.700 -0.119 0.000 1.850 193 L N 3.325 124.386 121.223 -0.271 0.000 2.287 193 L HA 0.301 4.641 4.340 -0.000 0.000 0.287 193 L C 1.586 178.309 176.870 -0.245 0.000 1.022 193 L CA -0.623 54.020 54.840 -0.330 0.000 0.814 193 L CB 1.060 42.737 42.059 -0.638 0.000 1.217 193 L HN 0.071 nan 8.230 nan 0.000 0.420 194 N N 2.320 120.817 118.700 -0.338 0.000 2.171 194 N HA -0.050 4.690 4.740 -0.000 0.000 0.184 194 N C -0.683 174.647 175.510 -0.300 0.000 1.021 194 N CA 1.184 53.964 53.050 -0.449 0.000 0.854 194 N CB 0.221 38.204 38.487 -0.841 0.000 0.994 194 N HN 0.539 nan 8.380 nan 0.000 0.426 195 Y N -2.780 117.593 120.300 0.123 0.000 2.662 195 Y HA 0.492 5.042 4.550 -0.000 0.000 0.334 195 Y C -2.958 173.084 175.900 0.236 0.000 1.185 195 Y CA -2.665 55.540 58.100 0.175 0.000 1.074 195 Y CB -0.016 38.498 38.460 0.090 0.000 1.330 195 Y HN -0.199 nan 8.280 nan 0.000 0.458 196 P HA 0.380 nan 4.420 nan 0.000 0.273 196 P C -0.921 176.521 177.300 0.237 0.000 1.250 196 P CA -0.225 63.042 63.100 0.278 0.000 0.793 196 P CB 1.876 33.594 31.700 0.030 0.000 1.011 197 V N 0.726 120.742 119.914 0.170 0.000 2.686 197 V HA 0.329 4.449 4.120 -0.000 0.000 0.306 197 V C 0.141 176.290 176.094 0.091 0.000 1.065 197 V CA -0.768 61.610 62.300 0.131 0.000 0.894 197 V CB 2.167 34.077 31.823 0.144 0.000 1.004 197 V HN 0.494 nan 8.190 nan 0.000 0.424 198 V N 1.503 121.473 119.914 0.095 0.000 2.667 198 V HA 0.821 4.941 4.120 -0.000 0.000 0.308 198 V C -0.188 175.988 176.094 0.138 0.000 1.048 198 V CA -0.306 62.045 62.300 0.085 0.000 0.928 198 V CB 1.902 33.748 31.823 0.039 0.000 1.004 198 V HN 0.785 nan 8.190 nan 0.000 0.444 199 T N 5.462 120.088 114.554 0.121 0.000 2.779 199 T HA 0.729 5.079 4.350 -0.000 0.000 0.280 199 T C -0.612 174.221 174.700 0.222 0.000 0.987 199 T CA 0.034 62.223 62.100 0.148 0.000 0.966 199 T CB 1.036 69.956 68.868 0.087 0.000 0.933 199 T HN 0.590 nan 8.240 nan 0.000 0.442 200 I N 2.659 123.410 120.570 0.303 0.000 2.362 200 I HA 0.333 4.503 4.170 -0.000 0.000 0.289 200 I C 0.222 176.520 176.117 0.301 0.000 0.994 200 I CA -0.054 61.472 61.300 0.376 0.000 1.158 200 I CB 1.848 40.102 38.000 0.424 0.000 1.315 200 I HN 0.490 nan 8.210 nan 0.000 0.451 201 S N 4.925 120.746 115.700 0.202 0.000 2.462 201 S HA 0.635 5.105 4.470 -0.000 0.000 0.294 201 S C -0.399 174.251 174.600 0.084 0.000 1.144 201 S CA -0.586 57.681 58.200 0.112 0.000 1.088 201 S CB 1.331 64.559 63.200 0.047 0.000 1.009 201 S HN 0.283 nan 8.310 nan 0.000 0.484 202 V N 3.111 123.096 119.914 0.119 0.000 2.378 202 V HA 0.660 4.780 4.120 -0.000 0.000 0.288 202 V C 0.219 176.352 176.094 0.066 0.000 1.016 202 V CA -0.748 61.609 62.300 0.095 0.000 0.840 202 V CB 1.233 33.158 31.823 0.170 0.000 0.994 202 V HN 0.964 nan 8.190 nan 0.000 0.431 203 A N 4.351 127.192 122.820 0.034 0.000 2.304 203 A HA 0.783 5.103 4.320 -0.000 0.000 0.301 203 A C -0.114 177.507 177.584 0.062 0.000 1.132 203 A CA -0.619 51.446 52.037 0.047 0.000 0.819 203 A CB 0.890 19.920 19.000 0.050 0.000 1.094 203 A HN 0.799 nan 8.150 nan 0.000 0.492 204 K N 2.222 122.666 120.400 0.075 0.000 2.414 204 K HA 0.500 4.820 4.320 -0.000 0.000 0.251 204 K C -1.542 175.130 176.600 0.120 0.000 1.037 204 K CA -0.103 56.236 56.287 0.086 0.000 0.980 204 K CB 0.538 33.076 32.500 0.063 0.000 1.280 204 K HN 0.326 nan 8.250 nan 0.000 0.451 205 V N 3.699 123.731 119.914 0.197 0.000 2.394 205 V HA 0.390 4.510 4.120 -0.000 0.000 0.282 205 V C 1.165 177.441 176.094 0.304 0.000 1.031 205 V CA 0.796 63.257 62.300 0.269 0.000 0.881 205 V CB 0.100 32.198 31.823 0.457 0.000 0.982 205 V HN 1.063 nan 8.190 nan 0.000 0.451 206 D N 4.210 124.726 120.400 0.193 0.000 4.187 206 D HA -0.354 4.286 4.640 -0.000 0.000 0.175 206 D C 1.003 177.330 176.300 0.045 0.000 0.709 206 D CA 2.239 56.320 54.000 0.136 0.000 1.055 206 D CB -0.983 39.941 40.800 0.207 0.000 0.477 206 D HN 0.940 nan 8.370 nan 0.000 0.438 207 K N -0.318 120.027 120.400 -0.091 0.000 2.564 207 K HA 0.524 4.844 4.320 -0.000 0.000 0.205 207 K C -0.771 175.556 176.600 -0.454 0.000 1.053 207 K CA -0.506 55.609 56.287 -0.285 0.000 1.072 207 K CB 0.342 32.620 32.500 -0.370 0.000 0.822 207 K HN 0.702 nan 8.250 nan 0.000 0.497 208 Y N 0.729 121.076 120.300 0.078 0.000 2.485 208 Y HA 0.459 5.009 4.550 -0.000 0.000 0.345 208 Y C -0.308 175.582 175.900 -0.017 0.000 0.998 208 Y CA -1.325 56.790 58.100 0.025 0.000 1.059 208 Y CB 1.707 40.184 38.460 0.029 0.000 1.234 208 Y HN -0.120 nan 8.280 nan 0.000 0.461 209 L N 3.283 124.560 121.223 0.090 0.000 2.295 209 L HA 0.684 5.024 4.340 -0.000 0.000 0.285 209 L C -0.966 175.868 176.870 -0.060 0.000 1.035 209 L CA -0.902 53.953 54.840 0.025 0.000 0.806 209 L CB 1.287 43.362 42.059 0.028 0.000 1.214 209 L HN 0.351 nan 8.230 nan 0.000 0.426 210 V N 4.123 123.988 119.914 -0.083 0.000 2.483 210 V HA 0.313 4.433 4.120 -0.000 0.000 0.297 210 V C -0.008 176.020 176.094 -0.111 0.000 1.027 210 V CA -0.671 61.525 62.300 -0.173 0.000 0.855 210 V CB 2.355 34.017 31.823 -0.268 0.000 0.995 210 V HN 0.396 nan 8.190 nan 0.000 0.424 211 V N 4.153 123.988 119.914 -0.131 0.000 2.583 211 V HA 0.250 4.370 4.120 -0.000 0.000 0.287 211 V C 0.462 176.381 176.094 -0.291 0.000 1.051 211 V CA 0.128 62.334 62.300 -0.157 0.000 1.010 211 V CB 1.041 32.791 31.823 -0.120 0.000 0.988 211 V HN 1.154 nan 8.190 nan 0.000 0.478 212 D N 4.370 124.542 120.400 -0.381 0.000 3.205 212 D HA -0.123 4.517 4.640 -0.000 0.000 0.227 212 D C -2.316 173.849 176.300 -0.226 0.000 1.171 212 D CA -0.047 53.676 54.000 -0.461 0.000 0.929 212 D CB 0.059 40.243 40.800 -1.025 0.000 0.900 212 D HN 0.395 nan 8.370 nan 0.000 0.404 213 P HA 0.159 nan 4.420 nan 0.000 0.275 213 P C 0.043 177.335 177.300 -0.014 0.000 1.227 213 P CA -0.288 62.792 63.100 -0.033 0.000 0.781 213 P CB 0.825 32.533 31.700 0.013 0.000 0.906 214 D N 2.605 123.015 120.400 0.015 0.000 2.425 214 D HA 0.001 4.641 4.640 -0.000 0.000 0.274 214 D C 1.346 177.679 176.300 0.055 0.000 1.242 214 D CA -0.508 53.508 54.000 0.027 0.000 1.060 214 D CB -0.140 40.677 40.800 0.029 0.000 1.112 214 D HN 0.060 nan 8.370 nan 0.000 0.561 215 L N 0.180 121.442 121.223 0.065 0.000 1.989 215 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 215 L C 1.702 178.610 176.870 0.062 0.000 1.071 215 L CA 2.035 56.926 54.840 0.085 0.000 0.749 215 L CB -1.006 41.103 42.059 0.084 0.000 0.890 215 L HN 0.347 nan 8.230 nan 0.000 0.431 216 D N -0.629 119.799 120.400 0.046 0.000 2.117 216 D HA -0.178 4.462 4.640 -0.000 0.000 0.197 216 D C 2.176 178.501 176.300 0.041 0.000 0.987 216 D CA 1.321 55.340 54.000 0.031 0.000 0.829 216 D CB 0.027 40.837 40.800 0.017 0.000 0.961 216 D HN 0.461 nan 8.370 nan 0.000 0.460 217 E N 0.369 120.611 120.200 0.069 0.000 2.150 217 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 217 E C 1.908 178.563 176.600 0.091 0.000 0.985 217 E CA 0.605 57.071 56.400 0.109 0.000 0.814 217 E CB 0.044 29.843 29.700 0.165 0.000 0.752 217 E HN 0.350 nan 8.360 nan 0.000 0.466 218 E N 0.060 120.305 120.200 0.075 0.000 2.204 218 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 218 E C 1.877 178.510 176.600 0.055 0.000 0.989 218 E CA 1.144 57.586 56.400 0.070 0.000 0.824 218 E CB 0.133 29.885 29.700 0.086 0.000 0.756 218 E HN 0.196 nan 8.360 nan 0.000 0.477 219 S N 0.216 115.942 115.700 0.044 0.000 2.558 219 S HA -0.014 4.456 4.470 -0.000 0.000 0.217 219 S C 1.803 176.415 174.600 0.020 0.000 0.975 219 S CA 0.153 58.368 58.200 0.024 0.000 0.912 219 S CB -0.336 62.871 63.200 0.011 0.000 0.776 219 S HN 0.395 nan 8.310 nan 0.000 0.526 220 I N -1.088 119.500 120.570 0.030 0.000 4.139 220 I HA 0.402 4.572 4.170 -0.000 0.000 0.335 220 I C 0.709 176.856 176.117 0.050 0.000 1.327 220 I CA -0.820 60.495 61.300 0.025 0.000 1.112 220 I CB -0.062 37.938 38.000 -0.000 0.000 1.058 220 I HN 0.221 nan 8.210 nan 0.000 0.396 221 M N 0.626 120.265 119.600 0.066 0.000 2.240 221 M HA 0.275 4.755 4.480 -0.000 0.000 0.333 221 M C 0.000 176.334 176.300 0.056 0.000 1.110 221 M CA 0.341 55.689 55.300 0.080 0.000 1.173 221 M CB 0.760 33.408 32.600 0.081 0.000 1.458 221 M HN -0.090 nan 8.290 nan 0.000 0.458 222 D N 1.750 122.184 120.400 0.057 0.000 2.106 222 D HA 0.247 4.887 4.640 -0.000 0.000 0.203 222 D C 0.370 176.690 176.300 0.032 0.000 0.977 222 D CA 1.560 55.584 54.000 0.039 0.000 0.844 222 D CB 0.113 40.936 40.800 0.038 0.000 1.002 222 D HN 0.738 nan 8.370 nan 0.000 0.461 223 A N -0.440 122.401 122.820 0.035 0.000 2.610 223 A HA 0.562 4.882 4.320 -0.000 0.000 0.291 223 A C -1.293 176.309 177.584 0.029 0.000 1.086 223 A CA -0.805 51.247 52.037 0.025 0.000 0.677 223 A CB 1.681 20.689 19.000 0.014 0.000 1.278 223 A HN 0.059 nan 8.150 nan 0.000 0.414 224 K N 0.361 120.771 120.400 0.017 0.000 2.328 224 K HA 0.866 5.186 4.320 -0.000 0.000 0.246 224 K C -1.398 175.191 176.600 -0.020 0.000 0.955 224 K CA -0.589 55.707 56.287 0.015 0.000 0.817 224 K CB 2.267 34.779 32.500 0.020 0.000 1.208 224 K HN 0.746 nan 8.250 nan 0.000 0.432 225 I N 1.241 121.794 120.570 -0.028 0.000 2.498 225 I HA 0.309 4.479 4.170 -0.000 0.000 0.290 225 I C -1.485 174.510 176.117 -0.202 0.000 1.032 225 I CA -0.471 60.739 61.300 -0.150 0.000 1.073 225 I CB 2.300 40.206 38.000 -0.158 0.000 1.251 225 I HN 0.813 nan 8.210 nan 0.000 0.426 226 S N 6.809 122.306 115.700 -0.338 0.000 2.473 226 S HA 0.626 5.096 4.470 -0.000 0.000 0.307 226 S C -0.974 173.382 174.600 -0.407 0.000 1.094 226 S CA -0.383 57.694 58.200 -0.206 0.000 1.070 226 S CB 1.040 64.184 63.200 -0.092 0.000 1.019 226 S HN 0.382 nan 8.310 nan 0.000 0.480 227 F N 1.199 121.141 119.950 -0.014 0.000 2.482 227 F HA 0.498 5.025 4.527 -0.000 0.000 0.331 227 F C 0.717 176.385 175.800 -0.220 0.000 1.115 227 F CA -0.587 57.316 58.000 -0.162 0.000 0.955 227 F CB 1.770 40.667 39.000 -0.172 0.000 1.136 227 F HN 0.364 nan 8.300 nan 0.000 0.452 228 S N 2.587 118.184 115.700 -0.173 0.000 2.462 228 S HA 0.608 5.078 4.470 -0.000 0.000 0.294 228 S C -1.309 173.103 174.600 -0.312 0.000 1.144 228 S CA -0.534 57.591 58.200 -0.124 0.000 1.088 228 S CB 0.536 63.701 63.200 -0.058 0.000 1.009 228 S HN 0.433 nan 8.310 nan 0.000 0.484 229 Y N 0.792 121.124 120.300 0.054 0.000 2.462 229 Y HA 0.432 4.982 4.550 -0.000 0.000 0.346 229 Y C 0.967 176.843 175.900 -0.040 0.000 0.976 229 Y CA -0.970 57.135 58.100 0.007 0.000 1.044 229 Y CB 1.665 40.122 38.460 -0.004 0.000 1.230 229 Y HN 0.622 nan 8.280 nan 0.000 0.455 230 T N -1.249 113.342 114.554 0.062 0.000 2.902 230 T HA 0.260 4.610 4.350 -0.000 0.000 0.280 230 T C -2.209 172.408 174.700 -0.139 0.000 0.992 230 T CA -2.214 59.792 62.100 -0.157 0.000 1.015 230 T CB 1.560 70.174 68.868 -0.422 0.000 1.044 230 T HN 0.307 nan 8.240 nan 0.000 0.520 231 P HA -0.048 nan 4.420 nan 0.000 0.221 231 P C 0.819 178.048 177.300 -0.119 0.000 1.145 231 P CA 0.848 63.871 63.100 -0.128 0.000 0.795 231 P CB -0.015 31.624 31.700 -0.102 0.000 0.775 232 D N -1.501 118.807 120.400 -0.154 0.000 2.363 232 D HA -0.019 4.621 4.640 -0.000 0.000 0.226 232 D C 0.222 176.488 176.300 -0.057 0.000 1.020 232 D CA 0.144 54.086 54.000 -0.096 0.000 0.892 232 D CB -0.492 40.250 40.800 -0.097 0.000 0.900 232 D HN -0.227 nan 8.370 nan 0.000 0.531 233 L N -0.339 120.861 121.223 -0.039 0.000 3.548 233 L HA -0.258 4.082 4.340 -0.000 0.000 0.443 233 L C 0.105 177.047 176.870 0.121 0.000 1.286 233 L CA 0.743 55.597 54.840 0.024 0.000 0.863 233 L CB -1.876 40.132 42.059 -0.085 0.000 1.734 233 L HN 0.116 nan 8.230 nan 0.000 0.873 234 K N 0.337 120.801 120.400 0.105 0.000 2.183 234 K HA 0.571 4.891 4.320 -0.000 0.000 0.274 234 K C 0.417 177.077 176.600 0.100 0.000 1.009 234 K CA -0.779 55.558 56.287 0.083 0.000 0.888 234 K CB 0.717 33.225 32.500 0.013 0.000 1.078 234 K HN 0.239 nan 8.250 nan 0.000 0.459 235 I N 4.361 124.957 120.570 0.044 0.000 2.598 235 I HA -0.060 4.110 4.170 -0.000 0.000 0.284 235 I C 0.707 176.780 176.117 -0.074 0.000 1.140 235 I CA -0.038 61.187 61.300 -0.125 0.000 1.420 235 I CB 0.949 38.907 38.000 -0.071 0.000 1.387 235 I HN 0.457 nan 8.210 nan 0.000 0.553 236 V N 5.044 124.892 119.914 -0.110 0.000 3.451 236 V HA 0.419 4.539 4.120 -0.000 0.000 0.288 236 V C 0.502 176.567 176.094 -0.047 0.000 1.502 236 V CA 0.355 62.628 62.300 -0.045 0.000 1.026 236 V CB 0.852 32.667 31.823 -0.012 0.000 0.840 236 V HN 0.956 nan 8.190 nan 0.000 0.437 237 G N 0.464 109.214 108.800 -0.083 0.000 2.657 237 G HA2 0.540 4.500 3.960 -0.000 0.000 0.303 237 G HA3 0.540 4.500 3.960 -0.000 0.000 0.303 237 G C -1.549 173.275 174.900 -0.127 0.000 1.457 237 G CA -0.452 44.600 45.100 -0.079 0.000 0.982 237 G HN 0.029 nan 8.290 nan 0.000 0.583 238 I N 0.689 121.172 120.570 -0.145 0.000 2.545 238 I HA 0.569 4.739 4.170 -0.000 0.000 0.292 238 I C -0.522 175.461 176.117 -0.223 0.000 1.040 238 I CA -0.932 60.205 61.300 -0.273 0.000 1.068 238 I CB 2.571 40.400 38.000 -0.286 0.000 1.251 238 I HN 0.429 nan 8.210 nan 0.000 0.424 239 Q N 5.777 125.417 119.800 -0.267 0.000 2.337 239 Q HA 0.279 4.619 4.340 -0.000 0.000 0.260 239 Q C -1.038 174.854 176.000 -0.180 0.000 0.982 239 Q CA -0.596 55.103 55.803 -0.173 0.000 0.734 239 Q CB 1.532 30.203 28.738 -0.112 0.000 1.272 239 Q HN 0.463 nan 8.270 nan 0.000 0.461 240 K N 1.900 122.213 120.400 -0.145 0.000 2.270 240 K HA 0.518 4.838 4.320 -0.000 0.000 0.276 240 K C -1.033 175.530 176.600 -0.063 0.000 1.023 240 K CA 0.086 56.311 56.287 -0.104 0.000 0.955 240 K CB 0.842 33.297 32.500 -0.075 0.000 0.975 240 K HN 0.604 nan 8.250 nan 0.000 0.471 241 S N 1.936 117.611 115.700 -0.042 0.000 2.533 241 S HA 0.705 5.175 4.470 -0.000 0.000 0.271 241 S C -1.132 173.465 174.600 -0.004 0.000 1.143 241 S CA 0.281 58.468 58.200 -0.020 0.000 0.891 241 S CB 1.412 64.602 63.200 -0.018 0.000 1.105 241 S HN 1.092 nan 8.310 nan 0.000 0.468 242 G N 2.908 111.709 108.800 0.003 0.000 2.428 242 G HA2 0.068 4.028 3.960 -0.000 0.000 0.681 242 G HA3 0.068 4.028 3.960 -0.000 0.000 0.681 242 G C -0.694 174.210 174.900 0.006 0.000 1.340 242 G CA -0.175 44.931 45.100 0.010 0.000 0.915 242 G HN 1.038 nan 8.290 nan 0.000 0.645 243 K N -0.039 120.365 120.400 0.008 0.000 2.577 243 K HA 0.556 4.876 4.320 -0.000 0.000 0.210 243 K C 1.063 177.667 176.600 0.006 0.000 1.048 243 K CA 0.260 56.550 56.287 0.005 0.000 1.188 243 K CB 0.979 33.481 32.500 0.003 0.000 0.910 243 K HN 0.987 nan 8.250 nan 0.000 0.483 244 G N -0.004 108.802 108.800 0.009 0.000 3.211 244 G HA2 0.524 4.484 3.960 -0.000 0.000 0.262 244 G HA3 0.524 4.484 3.960 -0.000 0.000 0.262 244 G C -1.089 173.817 174.900 0.009 0.000 1.352 244 G CA -0.823 44.284 45.100 0.010 0.000 1.004 244 G HN 0.218 nan 8.290 nan 0.000 0.559 245 S N -1.687 114.019 115.700 0.010 0.000 2.677 245 S HA 0.833 5.303 4.470 -0.000 0.000 0.304 245 S C -0.558 174.050 174.600 0.013 0.000 1.108 245 S CA -0.705 57.500 58.200 0.009 0.000 0.944 245 S CB 2.067 65.271 63.200 0.007 0.000 1.127 245 S HN 0.658 nan 8.310 nan 0.000 0.511 246 M N 2.109 121.717 119.600 0.014 0.000 2.446 246 M HA 0.449 4.929 4.480 -0.000 0.000 0.294 246 M C -0.273 176.037 176.300 0.018 0.000 1.158 246 M CA -0.431 54.881 55.300 0.020 0.000 0.899 246 M CB 2.451 35.067 32.600 0.027 0.000 1.687 246 M HN 1.073 nan 8.290 nan 0.000 0.455 247 S N 2.609 118.319 115.700 0.017 0.000 2.634 247 S HA 0.363 4.833 4.470 -0.000 0.000 0.261 247 S C 0.851 175.463 174.600 0.021 0.000 1.271 247 S CA -0.624 57.584 58.200 0.013 0.000 0.985 247 S CB 0.709 63.912 63.200 0.005 0.000 0.968 247 S HN 0.810 nan 8.310 nan 0.000 0.568 248 L N 0.603 121.837 121.223 0.018 0.000 2.027 248 L HA -0.094 4.246 4.340 -0.000 0.000 0.206 248 L C 3.082 179.967 176.870 0.026 0.000 1.074 248 L CA 1.475 56.329 54.840 0.023 0.000 0.745 248 L CB -0.562 41.507 42.059 0.017 0.000 0.898 248 L HN 0.780 nan 8.230 nan 0.000 0.433 249 Q N -0.461 119.349 119.800 0.017 0.000 2.291 249 Q HA -0.192 4.148 4.340 -0.000 0.000 0.205 249 Q C 1.565 177.577 176.000 0.019 0.000 0.970 249 Q CA 0.993 56.804 55.803 0.014 0.000 0.876 249 Q CB 0.083 28.823 28.738 0.004 0.000 0.935 249 Q HN 0.486 nan 8.270 nan 0.000 0.455 250 D N 0.414 120.830 120.400 0.026 0.000 2.084 250 D HA -0.115 4.525 4.640 -0.000 0.000 0.196 250 D C 1.807 178.147 176.300 0.068 0.000 0.985 250 D CA 0.928 54.950 54.000 0.037 0.000 0.826 250 D CB -0.110 40.710 40.800 0.034 0.000 0.978 250 D HN 0.242 nan 8.370 nan 0.000 0.456 251 I N 1.192 121.814 120.570 0.086 0.000 2.208 251 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 251 I C 2.237 178.435 176.117 0.135 0.000 1.097 251 I CA 1.041 62.431 61.300 0.150 0.000 1.363 251 I CB -0.190 37.891 38.000 0.135 0.000 1.051 251 I HN -0.022 nan 8.210 nan 0.000 0.413 252 D N 0.854 121.297 120.400 0.071 0.000 2.088 252 D HA -0.239 4.401 4.640 -0.000 0.000 0.191 252 D C 2.162 178.461 176.300 -0.001 0.000 0.992 252 D CA 1.766 55.785 54.000 0.030 0.000 0.831 252 D CB -0.125 40.687 40.800 0.019 0.000 0.973 252 D HN 0.363 nan 8.370 nan 0.000 0.447 253 Q N -0.134 119.670 119.800 0.006 0.000 2.096 253 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 253 Q C 2.262 178.253 176.000 -0.015 0.000 0.982 253 Q CA 1.504 57.302 55.803 -0.008 0.000 0.850 253 Q CB -0.185 28.555 28.738 0.003 0.000 0.901 253 Q HN 0.333 nan 8.270 nan 0.000 0.422 254 A N 1.475 124.311 122.820 0.026 0.000 1.892 254 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 254 A C 1.932 179.454 177.584 -0.103 0.000 1.188 254 A CA 2.011 54.084 52.037 0.060 0.000 0.631 254 A CB -0.635 18.500 19.000 0.225 0.000 0.822 254 A HN 0.494 nan 8.150 nan 0.000 0.447 255 E N 0.474 120.495 120.200 -0.300 0.000 2.150 255 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 255 E C 1.542 177.945 176.600 -0.329 0.000 0.985 255 E CA 1.678 57.641 56.400 -0.729 0.000 0.814 255 E CB -0.416 28.819 29.700 -0.774 0.000 0.752 255 E HN 0.531 nan 8.360 nan 0.000 0.466 256 N N 0.184 118.777 118.700 -0.179 0.000 2.084 256 N HA -0.115 4.625 4.740 -0.000 0.000 0.190 256 N C 1.718 177.158 175.510 -0.115 0.000 1.030 256 N CA 2.156 55.132 53.050 -0.123 0.000 0.849 256 N CB -0.828 37.612 38.487 -0.078 0.000 1.012 256 N HN 0.358 nan 8.380 nan 0.000 0.423 257 T N 1.064 115.565 114.554 -0.089 0.000 2.708 257 T HA -0.053 4.297 4.350 -0.000 0.000 0.266 257 T C 2.056 176.726 174.700 -0.051 0.000 1.037 257 T CA 1.457 63.524 62.100 -0.055 0.000 1.146 257 T CB -0.540 68.314 68.868 -0.023 0.000 0.865 257 T HN 0.316 nan 8.240 nan 0.000 0.435 258 A N 1.633 124.421 122.820 -0.054 0.000 1.948 258 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 258 A C 2.345 179.877 177.584 -0.086 0.000 1.177 258 A CA 2.062 54.120 52.037 0.035 0.000 0.636 258 A CB -0.623 18.420 19.000 0.073 0.000 0.815 258 A HN 0.452 nan 8.150 nan 0.000 0.449 259 R N -0.100 120.238 120.500 -0.269 0.000 2.075 259 R HA -0.077 4.263 4.340 -0.000 0.000 0.226 259 R C 2.431 178.502 176.300 -0.382 0.000 1.114 259 R CA 1.606 57.344 56.100 -0.602 0.000 0.972 259 R CB -0.249 29.777 30.300 -0.456 0.000 0.869 259 R HN 0.628 nan 8.270 nan 0.000 0.437 260 S N -0.990 114.582 115.700 -0.213 0.000 2.481 260 S HA -0.058 4.412 4.470 -0.000 0.000 0.231 260 S C 1.594 176.129 174.600 -0.108 0.000 0.996 260 S CA 1.319 59.432 58.200 -0.145 0.000 0.942 260 S CB -0.057 63.084 63.200 -0.097 0.000 0.768 260 S HN 0.299 nan 8.310 nan 0.000 0.520 261 T N 2.525 117.030 114.554 -0.082 0.000 2.812 261 T HA 0.203 4.553 4.350 -0.000 0.000 0.264 261 T C 2.264 176.927 174.700 -0.062 0.000 1.042 261 T CA 1.082 63.176 62.100 -0.009 0.000 1.140 261 T CB -0.764 68.170 68.868 0.111 0.000 0.870 261 T HN 0.602 nan 8.240 nan 0.000 0.445 262 A N 1.488 124.224 122.820 -0.140 0.000 1.948 262 A HA -0.109 4.211 4.320 -0.000 0.000 0.220 262 A C 2.557 180.044 177.584 -0.162 0.000 1.177 262 A CA 1.689 53.622 52.037 -0.173 0.000 0.636 262 A CB -1.158 17.610 19.000 -0.387 0.000 0.815 262 A HN 0.381 nan 8.150 nan 0.000 0.449 263 V N -0.312 119.499 119.914 -0.171 0.000 2.295 263 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 263 V C 2.416 178.451 176.094 -0.099 0.000 1.049 263 V CA 2.459 64.682 62.300 -0.129 0.000 1.024 263 V CB -0.824 30.927 31.823 -0.120 0.000 0.648 263 V HN 0.519 nan 8.190 nan 0.000 0.447 264 K N -0.258 120.089 120.400 -0.089 0.000 2.026 264 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 264 K C 2.063 178.604 176.600 -0.098 0.000 1.048 264 K CA 1.400 57.642 56.287 -0.074 0.000 0.929 264 K CB -0.442 32.029 32.500 -0.048 0.000 0.713 264 K HN 0.274 nan 8.250 nan 0.000 0.439 265 L N 0.899 122.035 121.223 -0.144 0.000 2.093 265 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 265 L C 1.773 178.560 176.870 -0.140 0.000 1.085 265 L CA 1.438 56.151 54.840 -0.212 0.000 0.755 265 L CB -0.242 41.593 42.059 -0.375 0.000 0.904 265 L HN 0.164 nan 8.230 nan 0.000 0.435 266 L N -0.815 120.342 121.223 -0.110 0.000 2.046 266 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 266 L C 2.295 179.121 176.870 -0.074 0.000 1.077 266 L CA 1.460 56.252 54.840 -0.081 0.000 0.747 266 L CB -0.378 41.638 42.059 -0.072 0.000 0.896 266 L HN 0.338 nan 8.230 nan 0.000 0.432 267 E N -1.000 119.156 120.200 -0.074 0.000 2.435 267 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 267 E C 1.730 178.290 176.600 -0.066 0.000 1.029 267 E CA 0.202 56.561 56.400 -0.067 0.000 0.865 267 E CB 0.260 29.922 29.700 -0.063 0.000 0.833 267 E HN 0.467 nan 8.360 nan 0.000 0.510 268 E N 0.498 120.663 120.200 -0.058 0.000 2.102 268 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 268 E C 2.038 178.661 176.600 0.038 0.000 0.971 268 E CA 0.048 56.428 56.400 -0.032 0.000 0.821 268 E CB 0.198 29.891 29.700 -0.012 0.000 0.777 268 E HN 0.086 nan 8.360 nan 0.000 0.460 269 L N 1.939 123.172 121.223 0.016 0.000 2.043 269 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 269 L C 1.934 178.798 176.870 -0.010 0.000 1.075 269 L CA 1.926 56.781 54.840 0.026 0.000 0.752 269 L CB -0.233 41.798 42.059 -0.047 0.000 0.891 269 L HN -0.062 nan 8.230 nan 0.000 0.432 270 K N -0.613 119.748 120.400 -0.065 0.000 2.097 270 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 270 K C 2.143 178.691 176.600 -0.087 0.000 1.049 270 K CA 1.570 57.796 56.287 -0.102 0.000 0.933 270 K CB -0.116 32.326 32.500 -0.096 0.000 0.717 270 K HN 0.337 nan 8.250 nan 0.000 0.442 271 K N -0.212 120.131 120.400 -0.095 0.000 2.057 271 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 271 K C 1.960 178.464 176.600 -0.160 0.000 1.049 271 K CA 1.616 57.816 56.287 -0.145 0.000 0.931 271 K CB -0.182 32.195 32.500 -0.204 0.000 0.714 271 K HN 0.301 nan 8.250 nan 0.000 0.440 272 H N 0.104 119.137 119.070 -0.061 0.000 2.387 272 H HA -0.026 4.529 4.556 -0.000 0.000 0.299 272 H C 1.582 176.878 175.328 -0.053 0.000 1.090 272 H CA 1.100 57.118 56.048 -0.050 0.000 1.332 272 H CB 0.113 29.846 29.762 -0.049 0.000 1.386 272 H HN 0.029 nan 8.280 nan 0.000 0.516 273 L N -0.458 120.781 121.223 0.027 0.000 2.591 273 L HA 0.167 4.507 4.340 -0.000 0.000 0.228 273 L C 0.837 177.681 176.870 -0.043 0.000 1.133 273 L CA 0.223 55.040 54.840 -0.038 0.000 0.880 273 L CB 0.205 42.154 42.059 -0.183 0.000 1.033 273 L HN 0.433 nan 8.230 nan 0.000 0.450 274 G N 1.450 110.226 108.800 -0.039 0.000 2.353 274 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.294 274 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.294 274 G C 0.378 175.252 174.900 -0.044 0.000 1.077 274 G CA 0.166 45.246 45.100 -0.033 0.000 1.098 274 G HN 0.271 nan 8.290 nan 0.000 0.511 275 I N 0.000 120.530 120.570 -0.067 0.000 2.984 275 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 275 I CA 0.000 61.251 61.300 -0.082 0.000 1.566 275 I CB 0.000 37.975 38.000 -0.042 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494