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 1gfy_1_A DATA FIRST_RESID 3 DATA SEQUENCE MEKEFEQIDK SGSWAAIYQD IRHEASDFPC RVAKLPKNKN RNRYVNVSPF DATA SEQUENCE DHSRIKLHQE DNDYINASLI KMEEAQRSYI LTQGPLPNTC GHFWEMVWEQ DATA SEQUENCE KSRGVVMLNR VMEKGSLKCA QYWPQKEEKE MIFEDTNLKL TLISEDIKTY DATA SEQUENCE YTVRQLELEN LTTQETREIL HFHYTTWPDF GVPESPASFL NFLFKVRESG DATA SEQUENCE SLSPEHGPVV VHCSAGIGRS GTFCLADTCL LLMDKRKDPS SVDIKKVLLD DATA SEQUENCE MRKFRCQLIQ TADQLRFSYL AVIEGAKFIM GDSSVQDQWK ELSHED 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.539 176.300 0.398 0.000 1.140 3 M CA 0.000 55.473 55.300 0.289 0.000 0.988 3 M CB 0.000 32.677 32.600 0.129 0.000 1.302 4 E N 1.772 122.117 120.200 0.242 0.000 2.122 4 E HA 0.058 4.409 4.350 0.001 0.000 0.190 4 E C 1.773 178.504 176.600 0.217 0.000 0.977 4 E CA 1.107 57.638 56.400 0.218 0.000 0.820 4 E CB 0.368 30.134 29.700 0.110 0.000 0.770 4 E HN 0.526 nan 8.360 nan 0.000 0.462 5 K N 0.555 121.050 120.400 0.159 0.000 2.031 5 K HA -0.171 4.149 4.320 0.001 0.000 0.205 5 K C 2.149 178.821 176.600 0.119 0.000 1.049 5 K CA 1.358 57.718 56.287 0.121 0.000 0.939 5 K CB -0.078 32.470 32.500 0.079 0.000 0.717 5 K HN 0.109 nan 8.250 nan 0.000 0.438 6 E N 0.395 120.681 120.200 0.144 0.000 2.114 6 E HA -0.269 4.081 4.350 0.001 0.000 0.199 6 E C 1.815 178.444 176.600 0.050 0.000 1.008 6 E CA 1.499 57.966 56.400 0.111 0.000 0.810 6 E CB -0.188 29.637 29.700 0.210 0.000 0.739 6 E HN 0.268 nan 8.360 nan 0.000 0.456 7 F N 1.318 121.307 119.950 0.063 0.000 2.102 7 F HA -0.134 4.393 4.527 0.001 0.000 0.298 7 F C 2.098 177.924 175.800 0.044 0.000 1.105 7 F CA 1.994 60.026 58.000 0.053 0.000 1.239 7 F CB -0.020 39.099 39.000 0.198 0.000 0.991 7 F HN 0.029 nan 8.300 nan 0.000 0.474 8 E N -0.523 119.806 120.200 0.216 0.000 2.152 8 E HA -0.239 4.112 4.350 0.001 0.000 0.192 8 E C 2.149 178.719 176.600 -0.050 0.000 0.983 8 E CA 0.804 57.258 56.400 0.091 0.000 0.818 8 E CB -0.225 29.573 29.700 0.163 0.000 0.758 8 E HN 0.548 nan 8.360 nan 0.000 0.467 9 Q N 0.529 120.289 119.800 -0.067 0.000 2.181 9 Q HA -0.197 4.144 4.340 0.001 0.000 0.205 9 Q C 1.999 177.845 176.000 -0.257 0.000 0.980 9 Q CA 1.199 56.925 55.803 -0.127 0.000 0.862 9 Q CB 0.022 28.699 28.738 -0.102 0.000 0.905 9 Q HN 0.313 nan 8.270 nan 0.000 0.429 10 I N -0.021 120.280 120.570 -0.447 0.000 2.193 10 I HA -0.213 3.957 4.170 0.001 0.000 0.240 10 I C 1.843 177.572 176.117 -0.646 0.000 1.084 10 I CA 1.122 61.954 61.300 -0.780 0.000 1.365 10 I CB -0.205 36.838 38.000 -1.595 0.000 1.064 10 I HN 0.110 nan 8.210 nan 0.000 0.410 11 D N 1.036 121.165 120.400 -0.452 0.000 2.117 11 D HA -0.189 4.451 4.640 0.001 0.000 0.198 11 D C 2.187 178.428 176.300 -0.098 0.000 0.982 11 D CA 1.177 55.097 54.000 -0.132 0.000 0.828 11 D CB -0.029 40.694 40.800 -0.128 0.000 0.967 11 D HN 0.334 nan 8.370 nan 0.000 0.464 12 K N -0.021 120.310 120.400 -0.115 0.000 2.057 12 K HA -0.067 4.253 4.320 0.001 0.000 0.207 12 K C 1.250 177.805 176.600 -0.074 0.000 1.049 12 K CA 1.573 57.823 56.287 -0.062 0.000 0.931 12 K CB -0.219 32.254 32.500 -0.045 0.000 0.714 12 K HN 0.089 nan 8.250 nan 0.000 0.440 13 S N 0.077 115.704 115.700 -0.121 0.000 2.552 13 S HA 0.302 4.772 4.470 0.001 0.000 0.246 13 S C 0.739 175.271 174.600 -0.114 0.000 1.019 13 S CA -0.270 57.867 58.200 -0.105 0.000 1.045 13 S CB 0.213 63.345 63.200 -0.114 0.000 0.784 13 S HN 0.570 nan 8.310 nan 0.000 0.453 14 G N 1.530 110.270 108.800 -0.100 0.000 2.412 14 G HA2 -0.259 3.701 3.960 0.001 0.000 0.297 14 G HA3 -0.259 3.701 3.960 0.001 0.000 0.297 14 G C 0.366 175.214 174.900 -0.087 0.000 0.965 14 G CA 0.432 45.498 45.100 -0.056 0.000 1.134 14 G HN 0.892 nan 8.290 nan 0.000 0.511 15 S N -2.183 113.383 115.700 -0.225 0.000 2.730 15 S HA 0.206 4.677 4.470 0.001 0.000 0.244 15 S C 1.417 175.858 174.600 -0.265 0.000 1.022 15 S CA 0.143 58.206 58.200 -0.227 0.000 1.014 15 S CB -0.070 62.960 63.200 -0.283 0.000 0.963 15 S HN 0.583 nan 8.310 nan 0.000 0.540 16 W N 2.726 123.972 121.300 -0.090 0.000 2.305 16 W HA -0.201 4.459 4.660 0.001 0.000 0.308 16 W C 2.633 179.172 176.519 0.034 0.000 1.226 16 W CA 1.289 58.596 57.345 -0.062 0.000 1.253 16 W CB -0.305 29.093 29.460 -0.102 0.000 1.146 16 W HN 0.446 nan 8.180 nan 0.000 0.507 17 A N -0.062 122.895 122.820 0.229 0.000 1.968 17 A HA 0.053 4.373 4.320 0.001 0.000 0.217 17 A C 1.997 179.699 177.584 0.196 0.000 1.169 17 A CA 1.838 54.011 52.037 0.227 0.000 0.638 17 A CB -1.063 18.029 19.000 0.153 0.000 0.812 17 A HN 0.197 nan 8.150 nan 0.000 0.446 18 A N 0.270 123.153 122.820 0.105 0.000 1.872 18 A HA 0.022 4.342 4.320 0.001 0.000 0.214 18 A C 2.008 179.628 177.584 0.060 0.000 1.187 18 A CA 1.326 53.402 52.037 0.065 0.000 0.614 18 A CB -0.462 18.540 19.000 0.004 0.000 0.826 18 A HN 0.382 nan 8.150 nan 0.000 0.442 19 I N -1.230 119.357 120.570 0.029 0.000 2.118 19 I HA -0.280 3.890 4.170 0.001 0.000 0.241 19 I C 2.462 178.662 176.117 0.137 0.000 1.070 19 I CA 2.037 63.361 61.300 0.040 0.000 1.327 19 I CB -1.491 36.481 38.000 -0.047 0.000 1.034 19 I HN 0.551 nan 8.210 nan 0.000 0.405 20 Y N 2.040 122.411 120.300 0.117 0.000 2.070 20 Y HA -0.329 4.221 4.550 0.001 0.000 0.280 20 Y C 2.839 178.782 175.900 0.073 0.000 1.148 20 Y CA 2.063 60.239 58.100 0.127 0.000 1.125 20 Y CB -0.722 37.831 38.460 0.156 0.000 0.975 20 Y HN 0.202 nan 8.280 nan 0.000 0.492 21 Q N 0.001 119.782 119.800 -0.030 0.000 2.103 21 Q HA -0.315 4.026 4.340 0.001 0.000 0.213 21 Q C 1.922 177.908 176.000 -0.023 0.000 1.008 21 Q CA 2.202 57.971 55.803 -0.056 0.000 0.879 21 Q CB -0.363 28.442 28.738 0.111 0.000 0.946 21 Q HN 0.548 nan 8.270 nan 0.000 0.413 22 D N 0.068 120.493 120.400 0.041 0.000 2.097 22 D HA -0.122 4.518 4.640 0.001 0.000 0.195 22 D C 1.891 178.194 176.300 0.006 0.000 0.989 22 D CA 0.934 54.974 54.000 0.068 0.000 0.827 22 D CB -0.230 40.597 40.800 0.044 0.000 0.966 22 D HN 0.250 nan 8.370 nan 0.000 0.456 23 I N 0.691 121.233 120.570 -0.047 0.000 2.151 23 I HA -0.303 3.867 4.170 0.001 0.000 0.243 23 I C 2.628 178.655 176.117 -0.150 0.000 1.080 23 I CA 1.098 62.361 61.300 -0.063 0.000 1.339 23 I CB -0.134 37.842 38.000 -0.040 0.000 1.039 23 I HN -0.067 nan 8.210 nan 0.000 0.409 24 R N -0.267 120.031 120.500 -0.337 0.000 2.105 24 R HA -0.196 4.144 4.340 0.001 0.000 0.239 24 R C 2.367 178.402 176.300 -0.441 0.000 1.135 24 R CA 1.413 57.245 56.100 -0.447 0.000 0.967 24 R CB -0.169 29.746 30.300 -0.641 0.000 0.861 24 R HN 0.459 nan 8.270 nan 0.000 0.442 25 H N -0.277 118.742 119.070 -0.084 0.000 2.436 25 H HA -0.004 4.552 4.556 0.001 0.000 0.294 25 H C 1.583 176.883 175.328 -0.047 0.000 1.048 25 H CA 1.118 57.133 56.048 -0.056 0.000 1.353 25 H CB 0.266 29.999 29.762 -0.047 0.000 1.414 25 H HN 0.401 nan 8.280 nan 0.000 0.536 26 E N 0.879 121.111 120.200 0.052 0.000 2.208 26 E HA 0.077 4.428 4.350 0.001 0.000 0.193 26 E C 1.041 177.636 176.600 -0.007 0.000 0.988 26 E CA 0.162 56.574 56.400 0.020 0.000 0.828 26 E CB 0.220 29.933 29.700 0.022 0.000 0.763 26 E HN 0.250 nan 8.360 nan 0.000 0.478 27 A N 1.602 124.410 122.820 -0.021 0.000 2.520 27 A HA 0.074 4.394 4.320 0.001 0.000 0.235 27 A C 0.440 178.003 177.584 -0.035 0.000 1.065 27 A CA -0.113 51.923 52.037 -0.002 0.000 0.764 27 A CB 0.291 19.296 19.000 0.007 0.000 1.002 27 A HN 0.064 nan 8.150 nan 0.000 0.502 28 S N 0.458 116.133 115.700 -0.042 0.000 2.580 28 S HA 0.309 4.779 4.470 0.001 0.000 0.266 28 S C -0.141 174.324 174.600 -0.225 0.000 1.354 28 S CA 0.203 58.261 58.200 -0.238 0.000 1.008 28 S CB 0.460 63.537 63.200 -0.205 0.000 0.898 28 S HN 0.776 nan 8.310 nan 0.000 0.555 29 D N -0.061 119.998 120.400 -0.569 0.000 2.763 29 D HA 0.524 5.164 4.640 0.001 0.000 0.235 29 D C -1.593 174.237 176.300 -0.784 0.000 1.334 29 D CA -0.361 53.394 54.000 -0.408 0.000 0.950 29 D CB 0.499 41.198 40.800 -0.168 0.000 1.433 29 D HN 0.212 nan 8.370 nan 0.000 0.580 30 F N 2.780 122.439 119.950 -0.484 0.000 2.579 30 F HA 0.601 5.129 4.527 0.000 0.000 0.324 30 F C -1.622 174.146 175.800 -0.052 0.000 1.058 30 F CA -1.863 55.908 58.000 -0.381 0.000 0.944 30 F CB 1.335 39.952 39.000 -0.639 0.000 1.245 30 F HN 0.102 nan 8.300 nan 0.000 0.477 31 P HA 0.068 nan 4.420 nan 0.000 0.269 31 P C -0.708 176.756 177.300 0.273 0.000 1.215 31 P CA -0.137 63.081 63.100 0.196 0.000 0.780 31 P CB 0.615 32.394 31.700 0.132 0.000 0.898 32 C N 2.713 122.141 119.300 0.215 0.000 2.975 32 C HA 0.293 4.753 4.460 0.001 0.000 0.234 32 C C 1.910 176.947 174.990 0.078 0.000 1.666 32 C CA -0.419 58.706 59.018 0.178 0.000 1.534 32 C CB -1.146 26.697 27.740 0.171 0.000 2.642 32 C HN 0.633 nan 8.230 nan 0.000 0.516 33 R N 0.829 121.368 120.500 0.065 0.000 2.090 33 R HA -0.081 4.259 4.340 0.001 0.000 0.228 33 R C 2.360 178.636 176.300 -0.041 0.000 1.110 33 R CA 1.472 57.583 56.100 0.018 0.000 0.973 33 R CB -0.224 30.092 30.300 0.027 0.000 0.869 33 R HN 0.564 nan 8.270 nan 0.000 0.440 34 V N 0.617 120.503 119.914 -0.045 0.000 2.358 34 V HA -0.136 3.985 4.120 0.001 0.000 0.246 34 V C 2.226 178.059 176.094 -0.434 0.000 1.047 34 V CA 1.965 64.177 62.300 -0.147 0.000 1.035 34 V CB -0.558 31.237 31.823 -0.047 0.000 0.658 34 V HN 0.288 nan 8.190 nan 0.000 0.452 35 A N 0.252 122.807 122.820 -0.442 0.000 1.917 35 A HA -0.217 4.104 4.320 0.001 0.000 0.219 35 A C 2.090 179.463 177.584 -0.352 0.000 1.182 35 A CA 2.232 53.923 52.037 -0.577 0.000 0.633 35 A CB -0.576 18.374 19.000 -0.084 0.000 0.819 35 A HN 0.557 nan 8.150 nan 0.000 0.448 36 K N -0.272 120.020 120.400 -0.181 0.000 2.404 36 K HA 0.296 4.617 4.320 0.001 0.000 0.194 36 K C 0.136 176.675 176.600 -0.102 0.000 1.023 36 K CA -0.121 56.106 56.287 -0.099 0.000 1.094 36 K CB -0.416 32.062 32.500 -0.037 0.000 0.841 36 K HN 0.509 nan 8.250 nan 0.000 0.523 37 L N 1.786 122.920 121.223 -0.149 0.000 2.485 37 L HA 0.006 4.346 4.340 0.001 0.000 0.275 37 L C -1.130 175.690 176.870 -0.084 0.000 1.207 37 L CA -1.189 53.589 54.840 -0.104 0.000 0.855 37 L CB 0.026 42.018 42.059 -0.112 0.000 1.114 37 L HN -0.139 nan 8.230 nan 0.000 0.485 38 P HA -0.206 nan 4.420 nan 0.000 0.216 38 P C 1.213 178.499 177.300 -0.023 0.000 1.153 38 P CA 1.358 64.441 63.100 -0.028 0.000 0.858 38 P CB 0.074 31.765 31.700 -0.015 0.000 0.789 39 K N -1.217 119.168 120.400 -0.025 0.000 2.360 39 K HA -0.106 4.214 4.320 0.001 0.000 0.201 39 K C 1.077 177.674 176.600 -0.006 0.000 1.046 39 K CA 1.459 57.739 56.287 -0.010 0.000 0.940 39 K CB -0.640 31.857 32.500 -0.004 0.000 0.748 39 K HN 0.064 nan 8.250 nan 0.000 0.465 40 N N 1.150 119.819 118.700 -0.052 0.000 2.270 40 N HA 0.004 4.744 4.740 0.001 0.000 0.198 40 N C 0.918 176.432 175.510 0.007 0.000 1.117 40 N CA 0.267 53.291 53.050 -0.044 0.000 0.845 40 N CB 0.556 38.838 38.487 -0.341 0.000 0.980 40 N HN 0.368 nan 8.380 nan 0.000 0.486 41 K N 1.782 122.180 120.400 -0.002 0.000 2.032 41 K HA -0.138 4.183 4.320 0.001 0.000 0.209 41 K C 1.079 177.699 176.600 0.033 0.000 1.048 41 K CA 1.553 57.846 56.287 0.010 0.000 0.927 41 K CB 0.075 32.578 32.500 0.005 0.000 0.712 41 K HN 0.150 nan 8.250 nan 0.000 0.441 42 N N 0.290 119.015 118.700 0.042 0.000 2.434 42 N HA -0.067 4.674 4.740 0.001 0.000 0.196 42 N C 0.555 176.107 175.510 0.069 0.000 1.183 42 N CA 0.408 53.485 53.050 0.044 0.000 0.849 42 N CB 0.089 38.600 38.487 0.041 0.000 0.992 42 N HN 0.214 nan 8.380 nan 0.000 0.460 43 R N -0.698 119.871 120.500 0.114 0.000 2.362 43 R HA 0.234 4.574 4.340 0.001 0.000 0.227 43 R C -0.430 175.950 176.300 0.133 0.000 0.905 43 R CA -0.086 56.111 56.100 0.161 0.000 1.067 43 R CB 0.152 30.622 30.300 0.283 0.000 1.078 43 R HN 0.223 nan 8.270 nan 0.000 0.516 44 N N 0.734 119.491 118.700 0.095 0.000 2.321 44 N HA 0.131 4.872 4.740 0.001 0.000 0.299 44 N C 0.074 175.557 175.510 -0.044 0.000 1.048 44 N CA -0.266 52.819 53.050 0.058 0.000 0.836 44 N CB 2.368 40.912 38.487 0.096 0.000 1.269 44 N HN -0.009 nan 8.380 nan 0.000 0.486 45 R N 1.512 121.924 120.500 -0.147 0.000 2.093 45 R HA 0.026 4.366 4.340 0.001 0.000 0.224 45 R C -0.353 175.630 176.300 -0.530 0.000 1.101 45 R CA 1.303 57.157 56.100 -0.411 0.000 0.979 45 R CB 0.227 30.163 30.300 -0.606 0.000 0.877 45 R HN 0.488 nan 8.270 nan 0.000 0.441 46 Y N -1.225 119.095 120.300 0.033 0.000 2.361 46 Y HA 0.192 4.743 4.550 0.001 0.000 0.337 46 Y C 0.653 176.576 175.900 0.037 0.000 0.965 46 Y CA -1.104 57.018 58.100 0.037 0.000 1.091 46 Y CB 1.942 40.425 38.460 0.039 0.000 1.182 46 Y HN -0.317 nan 8.280 nan 0.000 0.450 47 V N 2.755 122.788 119.914 0.198 0.000 2.469 47 V HA -0.261 3.859 4.120 0.001 0.000 0.251 47 V C 1.361 177.521 176.094 0.111 0.000 1.064 47 V CA 2.572 64.943 62.300 0.119 0.000 1.066 47 V CB -0.141 31.737 31.823 0.092 0.000 0.667 47 V HN 0.936 nan 8.190 nan 0.000 0.461 48 N N 0.009 118.784 118.700 0.126 0.000 2.276 48 N HA 0.041 4.782 4.740 0.001 0.000 0.212 48 N C -0.106 175.457 175.510 0.088 0.000 1.127 48 N CA 0.561 53.664 53.050 0.089 0.000 0.834 48 N CB 0.859 39.385 38.487 0.065 0.000 1.014 48 N HN 0.409 nan 8.380 nan 0.000 0.491 49 V N -0.611 119.379 119.914 0.126 0.000 2.419 49 V HA 0.630 4.750 4.120 0.001 0.000 0.287 49 V C -1.209 174.941 176.094 0.093 0.000 1.017 49 V CA -0.314 62.044 62.300 0.098 0.000 0.844 49 V CB 1.125 33.008 31.823 0.101 0.000 1.011 49 V HN 0.177 nan 8.190 nan 0.000 0.429 50 S N 7.704 123.429 115.700 0.041 0.000 2.570 50 S HA 0.731 5.201 4.470 0.001 0.000 0.286 50 S C -3.017 171.558 174.600 -0.042 0.000 1.099 50 S CA -1.139 57.094 58.200 0.054 0.000 0.913 50 S CB 2.379 65.625 63.200 0.076 0.000 1.085 50 S HN 0.803 nan 8.310 nan 0.000 0.480 51 P HA 0.311 nan 4.420 nan 0.000 0.276 51 P C -0.854 176.456 177.300 0.018 0.000 1.235 51 P CA -0.414 62.646 63.100 -0.066 0.000 0.772 51 P CB 0.014 31.744 31.700 0.051 0.000 0.871 52 F N 1.312 121.291 119.950 0.048 0.000 2.595 52 F HA -0.007 4.520 4.527 0.001 0.000 0.359 52 F C 1.892 177.679 175.800 -0.022 0.000 1.147 52 F CA 0.309 58.331 58.000 0.037 0.000 1.341 52 F CB -0.521 38.484 39.000 0.008 0.000 1.104 52 F HN 0.335 nan 8.300 nan 0.000 0.603 53 D N 0.262 120.808 120.400 0.244 0.000 2.178 53 D HA -0.199 4.441 4.640 0.001 0.000 0.201 53 D C 1.927 178.282 176.300 0.090 0.000 0.980 53 D CA 2.044 56.132 54.000 0.147 0.000 0.842 53 D CB -0.403 40.477 40.800 0.133 0.000 0.948 53 D HN 0.808 nan 8.370 nan 0.000 0.472 54 H N 0.127 119.247 119.070 0.082 0.000 2.495 54 H HA 0.072 4.629 4.556 0.001 0.000 0.287 54 H C 1.363 176.730 175.328 0.066 0.000 1.033 54 H CA 1.487 57.534 56.048 -0.002 0.000 1.307 54 H CB -0.071 29.581 29.762 -0.183 0.000 1.401 54 H HN 0.020 nan 8.280 nan 0.000 0.555 55 S N 0.181 115.655 115.700 -0.376 0.000 2.730 55 S HA 0.159 4.630 4.470 0.001 0.000 0.244 55 S C 0.617 175.208 174.600 -0.015 0.000 1.022 55 S CA -0.883 57.254 58.200 -0.105 0.000 1.014 55 S CB -0.026 63.120 63.200 -0.090 0.000 0.963 55 S HN 0.604 nan 8.310 nan 0.000 0.540 56 R N 1.293 121.791 120.500 -0.004 0.000 2.643 56 R HA 0.352 4.692 4.340 0.001 0.000 0.270 56 R C -0.286 176.014 176.300 0.000 0.000 1.061 56 R CA -0.551 55.556 56.100 0.011 0.000 1.107 56 R CB 0.198 30.541 30.300 0.072 0.000 0.999 56 R HN 0.141 nan 8.270 nan 0.000 0.460 57 I N 2.867 123.410 120.570 -0.045 0.000 2.416 57 I HA 0.100 4.271 4.170 0.001 0.000 0.288 57 I C 0.426 176.513 176.117 -0.049 0.000 1.051 57 I CA -0.156 61.113 61.300 -0.052 0.000 1.375 57 I CB 0.870 38.808 38.000 -0.102 0.000 1.407 57 I HN 0.629 nan 8.210 nan 0.000 0.516 58 K N 5.801 126.207 120.400 0.011 0.000 2.201 58 K HA 0.373 4.693 4.320 0.001 0.000 0.278 58 K C -0.618 176.005 176.600 0.039 0.000 1.027 58 K CA -1.035 55.272 56.287 0.033 0.000 0.909 58 K CB 1.327 33.875 32.500 0.080 0.000 1.062 58 K HN 0.221 nan 8.250 nan 0.000 0.465 59 L N 3.294 124.509 121.223 -0.014 0.000 2.453 59 L HA 0.010 4.350 4.340 0.001 0.000 0.272 59 L C 0.631 177.580 176.870 0.133 0.000 1.182 59 L CA 0.426 55.257 54.840 -0.017 0.000 0.858 59 L CB -0.388 41.629 42.059 -0.071 0.000 1.120 59 L HN 0.575 nan 8.230 nan 0.000 0.474 60 H N 3.630 122.709 119.070 0.014 0.000 3.045 60 H HA 0.283 4.839 4.556 0.000 0.000 0.254 60 H C -0.114 175.231 175.328 0.028 0.000 1.747 60 H CA -0.392 55.672 56.048 0.028 0.000 1.444 60 H CB 0.087 29.878 29.762 0.049 0.000 1.778 60 H HN 0.529 nan 8.280 nan 0.000 0.544 61 Q N 0.240 120.115 119.800 0.125 0.000 2.386 61 Q HA 0.216 4.556 4.340 0.001 0.000 0.274 61 Q C -0.416 175.616 176.000 0.052 0.000 1.011 61 Q CA -0.899 54.950 55.803 0.077 0.000 0.867 61 Q CB 1.499 30.274 28.738 0.062 0.000 1.409 61 Q HN 0.308 nan 8.270 nan 0.000 0.395 62 E N 1.578 121.804 120.200 0.044 0.000 2.076 62 E HA -0.161 4.189 4.350 0.001 0.000 0.190 62 E C 0.398 177.016 176.600 0.030 0.000 0.979 62 E CA 1.299 57.719 56.400 0.033 0.000 0.807 62 E CB 0.112 29.829 29.700 0.028 0.000 0.761 62 E HN 0.813 nan 8.360 nan 0.000 0.454 63 D N 1.025 121.444 120.400 0.031 0.000 2.182 63 D HA -0.169 4.471 4.640 0.001 0.000 0.193 63 D C 0.462 176.778 176.300 0.025 0.000 0.999 63 D CA 1.208 55.226 54.000 0.030 0.000 0.850 63 D CB 0.191 41.014 40.800 0.038 0.000 0.994 63 D HN -0.073 nan 8.370 nan 0.000 0.450 64 N N -0.834 117.876 118.700 0.017 0.000 2.533 64 N HA 0.083 4.823 4.740 0.001 0.000 0.289 64 N C -1.293 174.208 175.510 -0.015 0.000 1.103 64 N CA -0.435 52.622 53.050 0.013 0.000 0.877 64 N CB 1.559 40.055 38.487 0.015 0.000 1.419 64 N HN 0.121 nan 8.380 nan 0.000 0.517 65 D N 2.050 122.462 120.400 0.020 0.000 2.336 65 D HA -0.079 4.562 4.640 0.001 0.000 0.229 65 D C -0.039 176.263 176.300 0.004 0.000 1.061 65 D CA 0.138 54.146 54.000 0.014 0.000 0.875 65 D CB -0.442 40.387 40.800 0.048 0.000 0.904 65 D HN 0.439 nan 8.370 nan 0.000 0.525 66 Y N 0.773 121.008 120.300 -0.109 0.000 2.316 66 Y HA 0.455 5.005 4.550 0.000 0.000 0.331 66 Y C -0.615 175.198 175.900 -0.145 0.000 1.083 66 Y CA -0.987 57.056 58.100 -0.095 0.000 1.206 66 Y CB 0.533 38.956 38.460 -0.062 0.000 1.195 66 Y HN -0.026 nan 8.280 nan 0.000 0.497 67 I N 5.991 126.001 120.570 -0.934 0.000 2.730 67 I HA 0.290 4.461 4.170 0.001 0.000 0.298 67 I C -0.863 174.616 176.117 -1.064 0.000 1.089 67 I CA -0.996 59.785 61.300 -0.865 0.000 1.041 67 I CB 1.592 39.355 38.000 -0.396 0.000 1.235 67 I HN 0.654 nan 8.210 nan 0.000 0.423 68 N N 6.063 124.359 118.700 -0.673 0.000 2.498 68 N HA 0.362 5.103 4.740 0.001 0.000 0.277 68 N C -1.204 174.188 175.510 -0.197 0.000 1.208 68 N CA 0.319 53.187 53.050 -0.303 0.000 1.029 68 N CB -0.001 38.446 38.487 -0.066 0.000 1.403 68 N HN 0.652 nan 8.380 nan 0.000 0.500 69 A N 1.546 124.251 122.820 -0.192 0.000 2.589 69 A HA 0.638 4.958 4.320 0.001 0.000 0.296 69 A C -0.977 176.554 177.584 -0.088 0.000 1.062 69 A CA -0.656 51.304 52.037 -0.129 0.000 0.686 69 A CB 1.160 20.060 19.000 -0.166 0.000 1.282 69 A HN 0.356 nan 8.150 nan 0.000 0.404 70 S N 1.160 116.829 115.700 -0.052 0.000 2.568 70 S HA 0.686 5.157 4.470 0.001 0.000 0.293 70 S C -0.945 173.656 174.600 0.002 0.000 1.089 70 S CA -0.668 57.521 58.200 -0.018 0.000 0.945 70 S CB 1.671 64.871 63.200 -0.001 0.000 1.077 70 S HN 0.777 nan 8.310 nan 0.000 0.485 71 L N 2.943 124.174 121.223 0.014 0.000 2.257 71 L HA 0.459 4.799 4.340 0.001 0.000 0.290 71 L C -1.550 175.282 176.870 -0.064 0.000 1.044 71 L CA -0.602 54.228 54.840 -0.017 0.000 0.810 71 L CB 0.391 42.437 42.059 -0.023 0.000 1.193 71 L HN 0.568 nan 8.230 nan 0.000 0.425 72 I N 5.532 126.041 120.570 -0.101 0.000 2.281 72 I HA 0.199 4.369 4.170 0.001 0.000 0.293 72 I C 0.338 176.179 176.117 -0.460 0.000 1.085 72 I CA -0.140 60.987 61.300 -0.288 0.000 1.257 72 I CB 0.701 38.744 38.000 0.072 0.000 1.430 72 I HN 0.409 nan 8.210 nan 0.000 0.489 73 K N 6.936 126.730 120.400 -1.010 0.000 2.299 73 K HA 0.412 4.732 4.320 0.001 0.000 0.268 73 K C -0.688 175.647 176.600 -0.442 0.000 1.075 73 K CA -0.421 55.519 56.287 -0.580 0.000 0.936 73 K CB 0.440 32.690 32.500 -0.417 0.000 1.228 73 K HN 0.301 nan 8.250 nan 0.000 0.454 74 M N 3.961 123.437 119.600 -0.207 0.000 2.435 74 M HA 0.075 4.555 4.480 0.001 0.000 0.344 74 M C 0.886 177.171 176.300 -0.024 0.000 1.329 74 M CA 0.167 55.439 55.300 -0.047 0.000 1.320 74 M CB 0.428 33.048 32.600 0.034 0.000 1.309 74 M HN 0.740 nan 8.290 nan 0.000 0.451 75 E N 2.616 122.827 120.200 0.019 0.000 2.028 75 E HA -0.210 4.140 4.350 0.001 0.000 0.191 75 E C 1.479 178.087 176.600 0.014 0.000 0.988 75 E CA 1.513 57.922 56.400 0.016 0.000 0.799 75 E CB 0.252 29.984 29.700 0.054 0.000 0.755 75 E HN 0.762 nan 8.360 nan 0.000 0.447 76 E N 0.017 120.237 120.200 0.033 0.000 2.058 76 E HA -0.238 4.113 4.350 0.001 0.000 0.194 76 E C 1.902 178.510 176.600 0.013 0.000 0.997 76 E CA 1.262 57.678 56.400 0.027 0.000 0.801 76 E CB -0.212 29.512 29.700 0.040 0.000 0.746 76 E HN 0.329 nan 8.360 nan 0.000 0.450 77 A N 0.274 123.103 122.820 0.014 0.000 2.067 77 A HA -0.150 4.171 4.320 0.001 0.000 0.219 77 A C 0.864 178.432 177.584 -0.027 0.000 1.158 77 A CA 1.195 53.233 52.037 0.002 0.000 0.661 77 A CB -0.093 18.917 19.000 0.016 0.000 0.801 77 A HN 0.453 nan 8.150 nan 0.000 0.452 78 Q N -1.890 117.888 119.800 -0.038 0.000 2.487 78 Q HA -0.212 4.129 4.340 0.001 0.000 0.279 78 Q C -0.002 175.932 176.000 -0.109 0.000 1.228 78 Q CA 1.405 57.171 55.803 -0.062 0.000 0.873 78 Q CB -1.640 27.070 28.738 -0.046 0.000 1.260 78 Q HN 0.836 nan 8.270 nan 0.000 0.471 79 R N -0.179 120.226 120.500 -0.158 0.000 2.628 79 R HA 0.578 4.919 4.340 0.001 0.000 0.288 79 R C -0.979 175.075 176.300 -0.410 0.000 0.980 79 R CA -0.248 55.676 56.100 -0.292 0.000 0.891 79 R CB 1.677 31.781 30.300 -0.326 0.000 1.188 79 R HN 0.020 nan 8.270 nan 0.000 0.450 80 S N 2.126 117.546 115.700 -0.466 0.000 2.568 80 S HA 0.612 5.082 4.470 0.001 0.000 0.302 80 S C -1.626 172.602 174.600 -0.620 0.000 1.082 80 S CA -0.457 57.475 58.200 -0.446 0.000 1.009 80 S CB 0.950 64.001 63.200 -0.248 0.000 1.069 80 S HN 0.429 nan 8.310 nan 0.000 0.500 81 Y N 0.291 120.549 120.300 -0.069 0.000 2.545 81 Y HA 0.570 5.121 4.550 0.001 0.000 0.348 81 Y C -0.220 175.651 175.900 -0.049 0.000 1.002 81 Y CA -1.021 57.062 58.100 -0.029 0.000 1.039 81 Y CB 0.827 39.298 38.460 0.020 0.000 1.271 81 Y HN 0.424 nan 8.280 nan 0.000 0.467 82 I N 3.740 124.382 120.570 0.119 0.000 2.315 82 I HA 0.233 4.403 4.170 0.001 0.000 0.291 82 I C -1.116 175.030 176.117 0.048 0.000 1.006 82 I CA -0.440 60.881 61.300 0.034 0.000 1.265 82 I CB 0.647 38.618 38.000 -0.049 0.000 1.387 82 I HN 0.277 nan 8.210 nan 0.000 0.475 83 L N 6.284 127.525 121.223 0.030 0.000 2.307 83 L HA 0.596 4.937 4.340 0.001 0.000 0.284 83 L C 0.110 176.975 176.870 -0.007 0.000 1.023 83 L CA 0.085 54.934 54.840 0.016 0.000 0.810 83 L CB 1.735 43.799 42.059 0.007 0.000 1.231 83 L HN 0.506 nan 8.230 nan 0.000 0.423 84 T N 1.605 116.166 114.554 0.012 0.000 2.883 84 T HA 0.464 4.815 4.350 0.001 0.000 0.301 84 T C -0.969 173.736 174.700 0.007 0.000 1.158 84 T CA -0.669 61.424 62.100 -0.011 0.000 1.007 84 T CB 1.404 70.255 68.868 -0.029 0.000 1.186 84 T HN 0.661 nan 8.240 nan 0.000 0.499 85 Q N 1.335 121.113 119.800 -0.038 0.000 2.382 85 Q HA 0.578 4.918 4.340 0.001 0.000 0.229 85 Q C 0.552 176.456 176.000 -0.160 0.000 1.006 85 Q CA -0.840 54.942 55.803 -0.036 0.000 0.916 85 Q CB 0.227 28.943 28.738 -0.037 0.000 1.235 85 Q HN 0.725 nan 8.270 nan 0.000 0.512 86 G N 1.849 110.586 108.800 -0.105 0.000 2.343 86 G HA2 0.285 4.245 3.960 0.001 0.000 0.254 86 G HA3 0.285 4.245 3.960 0.001 0.000 0.254 86 G C -2.361 172.325 174.900 -0.356 0.000 1.277 86 G CA -0.966 43.966 45.100 -0.280 0.000 0.909 86 G HN 0.460 nan 8.290 nan 0.000 0.502 87 P HA 0.019 nan 4.420 nan 0.000 0.266 87 P C 0.028 177.190 177.300 -0.230 0.000 1.193 87 P CA -0.251 62.569 63.100 -0.466 0.000 0.770 87 P CB 0.648 31.905 31.700 -0.738 0.000 0.836 88 L N 5.523 126.651 121.223 -0.159 0.000 2.448 88 L HA 0.283 4.623 4.340 0.001 0.000 0.258 88 L C -1.195 175.636 176.870 -0.064 0.000 1.104 88 L CA -2.192 52.590 54.840 -0.097 0.000 0.800 88 L CB -0.366 41.651 42.059 -0.070 0.000 1.241 88 L HN 0.289 nan 8.230 nan 0.000 0.472 89 P HA -0.071 nan 4.420 nan 0.000 0.222 89 P C 0.596 177.888 177.300 -0.015 0.000 1.147 89 P CA 0.966 64.058 63.100 -0.013 0.000 0.790 89 P CB 0.169 31.863 31.700 -0.010 0.000 0.780 90 N N -1.780 116.900 118.700 -0.034 0.000 2.236 90 N HA 0.018 4.759 4.740 0.001 0.000 0.196 90 N C 0.535 175.939 175.510 -0.176 0.000 1.114 90 N CA 0.625 53.643 53.050 -0.054 0.000 0.859 90 N CB -0.632 37.853 38.487 -0.005 0.000 0.982 90 N HN 0.132 nan 8.380 nan 0.000 0.493 91 T N -4.126 110.326 114.554 -0.169 0.000 3.231 91 T HA 0.243 4.593 4.350 0.001 0.000 0.292 91 T C 1.221 175.783 174.700 -0.230 0.000 1.001 91 T CA -0.309 61.638 62.100 -0.254 0.000 0.920 91 T CB -1.040 67.856 68.868 0.048 0.000 1.140 91 T HN 0.093 nan 8.240 nan 0.000 0.525 92 C N 1.215 120.403 119.300 -0.186 0.000 2.457 92 C HA 0.251 4.712 4.460 0.001 0.000 0.278 92 C C 3.007 177.813 174.990 -0.306 0.000 1.309 92 C CA 0.796 59.713 59.018 -0.169 0.000 1.735 92 C CB -1.240 26.542 27.740 0.069 0.000 1.992 92 C HN 0.778 nan 8.230 nan 0.000 0.493 93 G N -0.205 108.425 108.800 -0.283 0.000 2.402 93 G HA2 -0.166 3.794 3.960 0.001 0.000 0.216 93 G HA3 -0.166 3.794 3.960 0.001 0.000 0.216 93 G C 1.087 175.941 174.900 -0.078 0.000 1.162 93 G CA 0.724 45.691 45.100 -0.222 0.000 0.777 93 G HN 0.724 nan 8.290 nan 0.000 0.539 94 H N -0.911 118.134 119.070 -0.043 0.000 2.319 94 H HA -0.129 4.427 4.556 0.000 0.000 0.297 94 H C 2.243 177.488 175.328 -0.137 0.000 1.097 94 H CA 1.269 57.272 56.048 -0.074 0.000 1.285 94 H CB -0.250 29.461 29.762 -0.085 0.000 1.368 94 H HN 0.359 nan 8.280 nan 0.000 0.495 95 F N 0.638 120.450 119.950 -0.230 0.000 2.091 95 F HA -0.291 4.236 4.527 0.000 0.000 0.299 95 F C 1.731 177.239 175.800 -0.487 0.000 1.103 95 F CA 1.594 59.309 58.000 -0.475 0.000 1.228 95 F CB -0.468 38.064 39.000 -0.780 0.000 0.984 95 F HN 0.133 nan 8.300 nan 0.000 0.477 96 W N 0.741 121.983 121.300 -0.096 0.000 2.402 96 W HA -0.081 4.579 4.660 0.000 0.000 0.286 96 W C 2.576 179.052 176.519 -0.072 0.000 1.221 96 W CA 1.076 58.351 57.345 -0.116 0.000 1.257 96 W CB -0.539 28.827 29.460 -0.156 0.000 1.120 96 W HN 0.127 nan 8.180 nan 0.000 0.551 97 E N 0.788 121.053 120.200 0.109 0.000 2.058 97 E HA -0.313 4.037 4.350 0.001 0.000 0.194 97 E C 2.133 178.740 176.600 0.012 0.000 0.997 97 E CA 1.757 58.206 56.400 0.081 0.000 0.801 97 E CB -0.369 29.369 29.700 0.063 0.000 0.746 97 E HN 0.296 nan 8.360 nan 0.000 0.450 98 M N 0.341 119.863 119.600 -0.130 0.000 2.067 98 M HA -0.177 4.303 4.480 0.001 0.000 0.260 98 M C 2.195 178.359 176.300 -0.226 0.000 1.069 98 M CA 1.521 56.682 55.300 -0.233 0.000 1.117 98 M CB -0.055 32.339 32.600 -0.342 0.000 1.334 98 M HN 0.081 nan 8.290 nan 0.000 0.407 99 V N 0.104 119.840 119.914 -0.297 0.000 2.324 99 V HA -0.338 3.783 4.120 0.001 0.000 0.250 99 V C 2.139 178.246 176.094 0.022 0.000 1.060 99 V CA 2.303 64.502 62.300 -0.169 0.000 1.042 99 V CB -1.129 30.617 31.823 -0.128 0.000 0.650 99 V HN 0.761 nan 8.190 nan 0.000 0.450 100 W N 1.095 122.383 121.300 -0.019 0.000 2.354 100 W HA -0.163 4.498 4.660 0.001 0.000 0.315 100 W C 2.376 178.866 176.519 -0.049 0.000 1.206 100 W CA 2.090 59.438 57.345 0.004 0.000 1.290 100 W CB -0.189 29.290 29.460 0.032 0.000 1.152 100 W HN 0.355 nan 8.180 nan 0.000 0.489 101 E N -0.184 120.061 120.200 0.076 0.000 2.077 101 E HA -0.265 4.085 4.350 0.001 0.000 0.193 101 E C 2.073 178.570 176.600 -0.173 0.000 0.989 101 E CA 1.311 57.639 56.400 -0.121 0.000 0.800 101 E CB -0.353 29.065 29.700 -0.471 0.000 0.746 101 E HN 0.179 nan 8.360 nan 0.000 0.452 102 Q N 0.336 120.037 119.800 -0.166 0.000 2.369 102 Q HA -0.044 4.296 4.340 0.001 0.000 0.206 102 Q C 0.248 176.178 176.000 -0.116 0.000 0.963 102 Q CA 0.599 56.327 55.803 -0.125 0.000 0.894 102 Q CB 0.099 28.759 28.738 -0.130 0.000 0.965 102 Q HN 0.229 nan 8.270 nan 0.000 0.475 103 K N 0.130 120.429 120.400 -0.169 0.000 3.251 103 K HA -0.086 4.235 4.320 0.001 0.000 0.282 103 K C -0.693 175.852 176.600 -0.091 0.000 1.201 103 K CA 0.306 56.485 56.287 -0.180 0.000 0.827 103 K CB -1.777 30.637 32.500 -0.144 0.000 1.286 103 K HN 0.066 nan 8.250 nan 0.000 0.503 104 S N 0.344 115.995 115.700 -0.083 0.000 2.580 104 S HA 0.216 4.686 4.470 0.001 0.000 0.274 104 S C 1.172 175.747 174.600 -0.042 0.000 1.329 104 S CA -0.841 57.334 58.200 -0.041 0.000 1.036 104 S CB 1.770 64.940 63.200 -0.049 0.000 0.919 104 S HN 0.255 nan 8.310 nan 0.000 0.515 105 R N 1.203 121.651 120.500 -0.086 0.000 2.195 105 R HA 0.168 4.508 4.340 0.001 0.000 0.197 105 R C 0.672 176.965 176.300 -0.012 0.000 0.990 105 R CA 0.358 56.352 56.100 -0.178 0.000 1.048 105 R CB -0.026 29.891 30.300 -0.638 0.000 0.997 105 R HN 0.735 nan 8.270 nan 0.000 0.502 106 G N 0.205 109.041 108.800 0.060 0.000 2.482 106 G HA2 0.517 4.477 3.960 0.001 0.000 0.317 106 G HA3 0.517 4.477 3.960 0.001 0.000 0.317 106 G C -1.549 173.472 174.900 0.201 0.000 1.241 106 G CA -0.328 44.893 45.100 0.202 0.000 0.967 106 G HN -0.034 nan 8.290 nan 0.000 0.482 107 V N 1.619 121.703 119.914 0.283 0.000 2.443 107 V HA 0.389 4.509 4.120 0.001 0.000 0.293 107 V C -0.327 175.884 176.094 0.194 0.000 1.021 107 V CA -0.694 61.770 62.300 0.273 0.000 0.848 107 V CB 1.622 33.724 31.823 0.466 0.000 0.998 107 V HN 0.563 nan 8.190 nan 0.000 0.424 108 V N 6.221 126.176 119.914 0.067 0.000 2.350 108 V HA 0.477 4.597 4.120 0.001 0.000 0.276 108 V C -0.017 175.906 176.094 -0.284 0.000 1.028 108 V CA -0.311 61.941 62.300 -0.081 0.000 0.860 108 V CB 1.462 33.094 31.823 -0.319 0.000 0.990 108 V HN 0.921 nan 8.190 nan 0.000 0.453 109 M N 5.946 125.328 119.600 -0.364 0.000 2.114 109 M HA 0.488 4.969 4.480 0.001 0.000 0.332 109 M C -0.379 175.705 176.300 -0.359 0.000 1.014 109 M CA -0.313 54.605 55.300 -0.637 0.000 0.956 109 M CB 1.026 33.234 32.600 -0.654 0.000 1.551 109 M HN 0.566 nan 8.290 nan 0.000 0.427 110 L N 3.982 124.932 121.223 -0.455 0.000 2.667 110 L HA 0.295 4.635 4.340 0.001 0.000 0.232 110 L C -0.149 176.575 176.870 -0.244 0.000 1.138 110 L CA -0.231 54.393 54.840 -0.360 0.000 0.921 110 L CB -0.618 41.025 42.059 -0.692 0.000 1.180 110 L HN 0.764 nan 8.230 nan 0.000 0.487 111 N N -1.091 117.546 118.700 -0.105 0.000 2.577 111 N HA 0.511 5.252 4.740 0.001 0.000 0.285 111 N C -0.603 175.049 175.510 0.236 0.000 1.309 111 N CA -1.025 52.030 53.050 0.007 0.000 0.798 111 N CB 1.198 39.674 38.487 -0.018 0.000 1.463 111 N HN -0.128 nan 8.380 nan 0.000 0.518 112 R N -0.118 120.518 120.500 0.227 0.000 2.573 112 R HA 0.350 4.691 4.340 0.001 0.000 0.272 112 R C 0.656 177.105 176.300 0.248 0.000 1.009 112 R CA -0.920 55.360 56.100 0.301 0.000 1.059 112 R CB 1.250 31.675 30.300 0.207 0.000 1.112 112 R HN 0.370 nan 8.270 nan 0.000 0.517 113 V N 1.086 121.161 119.914 0.268 0.000 2.287 113 V HA -0.189 3.931 4.120 0.001 0.000 0.248 113 V C 1.158 177.326 176.094 0.124 0.000 1.053 113 V CA 1.661 64.070 62.300 0.182 0.000 1.027 113 V CB -0.234 31.671 31.823 0.136 0.000 0.646 113 V HN 0.627 nan 8.190 nan 0.000 0.447 114 M N 0.070 119.739 119.600 0.115 0.000 2.205 114 M HA 0.428 4.908 4.480 0.001 0.000 0.344 114 M C -0.913 175.444 176.300 0.095 0.000 1.085 114 M CA 0.149 55.504 55.300 0.091 0.000 1.001 114 M CB 1.168 33.809 32.600 0.068 0.000 1.626 114 M HN 0.242 nan 8.290 nan 0.000 0.442 115 E N 3.525 123.779 120.200 0.090 0.000 2.321 115 E HA 0.274 4.625 4.350 0.001 0.000 0.278 115 E C -1.095 175.555 176.600 0.084 0.000 0.902 115 E CA -0.907 55.546 56.400 0.088 0.000 0.758 115 E CB 1.812 31.567 29.700 0.092 0.000 1.213 115 E HN 0.640 nan 8.360 nan 0.000 0.426 116 K N 0.978 121.423 120.400 0.076 0.000 3.078 116 K HA -0.304 4.016 4.320 0.001 0.000 0.261 116 K C 0.656 177.292 176.600 0.061 0.000 0.947 116 K CA 0.799 57.127 56.287 0.068 0.000 0.702 116 K CB -1.476 31.072 32.500 0.081 0.000 1.318 116 K HN 1.070 nan 8.250 nan 0.000 0.473 117 G N -1.234 107.599 108.800 0.056 0.000 2.179 117 G HA2 -0.332 3.629 3.960 0.001 0.000 0.260 117 G HA3 -0.332 3.629 3.960 0.001 0.000 0.260 117 G C -0.054 174.876 174.900 0.049 0.000 0.977 117 G CA 0.451 45.580 45.100 0.047 0.000 0.641 117 G HN 0.445 nan 8.290 nan 0.000 0.533 118 S N -0.626 115.111 115.700 0.062 0.000 2.568 118 S HA 0.704 5.174 4.470 0.001 0.000 0.293 118 S C -0.101 174.539 174.600 0.068 0.000 1.089 118 S CA -0.821 57.418 58.200 0.065 0.000 0.945 118 S CB 1.906 65.156 63.200 0.084 0.000 1.077 118 S HN 0.426 nan 8.310 nan 0.000 0.485 119 L N 2.985 124.241 121.223 0.055 0.000 2.356 119 L HA 0.313 4.654 4.340 0.001 0.000 0.282 119 L C 1.156 178.058 176.870 0.054 0.000 1.132 119 L CA -0.369 54.501 54.840 0.049 0.000 0.923 119 L CB 0.018 42.094 42.059 0.028 0.000 1.278 119 L HN 0.515 nan 8.230 nan 0.000 0.436 120 K N 1.010 121.458 120.400 0.081 0.000 2.486 120 K HA 0.108 4.428 4.320 0.001 0.000 0.194 120 K C 0.016 176.658 176.600 0.070 0.000 1.033 120 K CA 0.226 56.572 56.287 0.098 0.000 1.004 120 K CB 0.027 32.599 32.500 0.120 0.000 0.798 120 K HN 0.615 nan 8.250 nan 0.000 0.495 121 C N -0.808 118.531 119.300 0.064 0.000 3.292 121 C HA 0.595 5.055 4.460 0.001 0.000 0.368 121 C C -0.822 174.206 174.990 0.064 0.000 1.141 121 C CA -1.102 57.953 59.018 0.061 0.000 1.194 121 C CB 0.714 28.553 27.740 0.165 0.000 1.533 121 C HN 0.410 nan 8.230 nan 0.000 0.532 122 A N 3.095 125.937 122.820 0.037 0.000 2.466 122 A HA 0.438 4.759 4.320 0.001 0.000 0.238 122 A C 0.228 177.861 177.584 0.082 0.000 1.074 122 A CA 0.295 52.360 52.037 0.047 0.000 0.774 122 A CB 0.157 19.174 19.000 0.029 0.000 1.015 122 A HN 1.069 nan 8.150 nan 0.000 0.498 123 Q N 1.321 121.083 119.800 -0.064 0.000 2.513 123 Q HA 0.241 4.582 4.340 0.001 0.000 0.227 123 Q C -0.145 175.715 176.000 -0.234 0.000 1.257 123 Q CA 0.406 56.010 55.803 -0.331 0.000 0.915 123 Q CB -0.580 27.948 28.738 -0.350 0.000 1.507 123 Q HN 0.719 nan 8.270 nan 0.000 0.543 124 Y N 1.102 121.348 120.300 -0.091 0.000 2.490 124 Y HA 0.312 4.862 4.550 0.000 0.000 0.281 124 Y C -0.519 175.667 175.900 0.477 0.000 1.174 124 Y CA -1.163 57.054 58.100 0.195 0.000 1.295 124 Y CB -0.391 38.097 38.460 0.047 0.000 1.062 124 Y HN 0.397 nan 8.280 nan 0.000 0.522 125 W N 0.696 121.892 121.300 -0.173 0.000 2.864 125 W HA 0.765 5.426 4.660 0.001 0.000 0.343 125 W C -3.133 173.313 176.519 -0.122 0.000 1.109 125 W CA -3.375 53.894 57.345 -0.127 0.000 1.192 125 W CB 0.761 29.997 29.460 -0.373 0.000 1.426 125 W HN -0.327 nan 8.180 nan 0.000 0.529 126 P HA 0.033 nan 4.420 nan 0.000 0.271 126 P C -0.193 177.016 177.300 -0.152 0.000 1.220 126 P CA 0.397 63.383 63.100 -0.191 0.000 0.768 126 P CB 1.456 33.092 31.700 -0.107 0.000 0.848 127 Q N 1.882 121.554 119.800 -0.213 0.000 2.425 127 Q HA 0.019 4.360 4.340 0.001 0.000 0.204 127 Q C 0.484 176.466 176.000 -0.029 0.000 0.933 127 Q CA 0.682 56.438 55.803 -0.079 0.000 0.939 127 Q CB 0.051 28.707 28.738 -0.136 0.000 1.044 127 Q HN 0.542 nan 8.270 nan 0.000 0.513 128 K N -1.456 118.914 120.400 -0.050 0.000 2.527 128 K HA 0.316 4.636 4.320 0.001 0.000 0.260 128 K C -0.550 176.029 176.600 -0.035 0.000 0.937 128 K CA -0.604 55.666 56.287 -0.029 0.000 0.826 128 K CB 1.392 33.873 32.500 -0.033 0.000 1.359 128 K HN -0.297 nan 8.250 nan 0.000 0.434 129 E N 1.418 121.605 120.200 -0.022 0.000 2.070 129 E HA -0.232 4.118 4.350 0.001 0.000 0.197 129 E C 0.909 177.487 176.600 -0.036 0.000 1.004 129 E CA 2.254 58.640 56.400 -0.024 0.000 0.805 129 E CB -0.052 29.639 29.700 -0.016 0.000 0.744 129 E HN 0.662 nan 8.360 nan 0.000 0.451 130 E N 0.254 120.432 120.200 -0.037 0.000 2.333 130 E HA -0.071 4.279 4.350 0.001 0.000 0.198 130 E C 0.293 176.859 176.600 -0.057 0.000 1.007 130 E CA 0.800 57.174 56.400 -0.043 0.000 0.845 130 E CB 0.125 29.802 29.700 -0.039 0.000 0.766 130 E HN -0.098 nan 8.360 nan 0.000 0.507 131 K N 2.021 122.380 120.400 -0.067 0.000 2.602 131 K HA 0.150 4.470 4.320 0.001 0.000 0.201 131 K C -0.858 175.676 176.600 -0.110 0.000 1.070 131 K CA -0.287 55.948 56.287 -0.088 0.000 1.026 131 K CB 0.531 32.979 32.500 -0.088 0.000 1.534 131 K HN 0.080 nan 8.250 nan 0.000 0.560 132 E N 0.894 121.027 120.200 -0.111 0.000 2.458 132 E HA 0.002 4.352 4.350 0.001 0.000 0.264 132 E C 0.208 176.684 176.600 -0.208 0.000 1.097 132 E CA 0.572 56.888 56.400 -0.141 0.000 0.973 132 E CB 0.466 30.085 29.700 -0.136 0.000 0.963 132 E HN 0.246 nan 8.360 nan 0.000 0.451 133 M N 1.562 120.991 119.600 -0.284 0.000 2.268 133 M HA 0.356 4.837 4.480 0.001 0.000 0.344 133 M C -0.847 175.082 176.300 -0.619 0.000 1.106 133 M CA -0.632 54.364 55.300 -0.506 0.000 1.010 133 M CB 0.916 33.127 32.600 -0.648 0.000 1.649 133 M HN 0.345 nan 8.290 nan 0.000 0.443 134 I N 3.234 123.473 120.570 -0.552 0.000 2.377 134 I HA 0.321 4.492 4.170 0.001 0.000 0.293 134 I C -1.054 174.763 176.117 -0.500 0.000 0.987 134 I CA 0.028 61.069 61.300 -0.433 0.000 1.185 134 I CB 0.986 38.860 38.000 -0.210 0.000 1.341 134 I HN 0.419 nan 8.210 nan 0.000 0.455 135 F N 5.215 125.144 119.950 -0.034 0.000 2.293 135 F HA 0.359 4.886 4.527 0.000 0.000 0.370 135 F C 1.407 177.199 175.800 -0.013 0.000 1.090 135 F CA -0.404 57.594 58.000 -0.004 0.000 1.133 135 F CB 0.566 39.595 39.000 0.048 0.000 1.360 135 F HN 0.549 nan 8.300 nan 0.000 0.489 136 E N 1.240 121.496 120.200 0.093 0.000 2.107 136 E HA -0.178 4.172 4.350 0.001 0.000 0.191 136 E C 1.720 178.359 176.600 0.066 0.000 0.982 136 E CA 1.227 57.656 56.400 0.047 0.000 0.809 136 E CB 0.047 29.753 29.700 0.010 0.000 0.756 136 E HN 0.684 nan 8.360 nan 0.000 0.459 137 D N 0.542 120.992 120.400 0.084 0.000 2.182 137 D HA -0.164 4.476 4.640 0.001 0.000 0.201 137 D C 1.652 178.006 176.300 0.090 0.000 0.986 137 D CA 1.842 55.891 54.000 0.080 0.000 0.847 137 D CB -0.434 40.412 40.800 0.076 0.000 0.942 137 D HN 0.225 nan 8.370 nan 0.000 0.467 138 T N -4.481 110.137 114.554 0.106 0.000 3.132 138 T HA 0.194 4.544 4.350 0.001 0.000 0.274 138 T C 0.325 175.051 174.700 0.042 0.000 1.011 138 T CA -0.122 62.028 62.100 0.083 0.000 0.899 138 T CB -0.508 68.422 68.868 0.103 0.000 1.089 138 T HN 0.075 nan 8.240 nan 0.000 0.543 139 N N 0.492 119.219 118.700 0.046 0.000 2.746 139 N HA -0.107 4.633 4.740 0.001 0.000 0.250 139 N C -1.403 174.081 175.510 -0.043 0.000 1.055 139 N CA 0.239 53.285 53.050 -0.005 0.000 0.699 139 N CB -1.408 37.058 38.487 -0.035 0.000 0.919 139 N HN 0.411 nan 8.380 nan 0.000 0.548 140 L N 0.150 121.392 121.223 0.032 0.000 2.422 140 L HA 0.565 4.906 4.340 0.001 0.000 0.264 140 L C 0.001 176.913 176.870 0.069 0.000 0.984 140 L CA -0.578 54.271 54.840 0.016 0.000 0.819 140 L CB 1.887 44.012 42.059 0.110 0.000 1.330 140 L HN 0.226 nan 8.230 nan 0.000 0.410 141 K N 2.349 122.737 120.400 -0.019 0.000 2.316 141 K HA 0.777 5.098 4.320 0.001 0.000 0.251 141 K C -1.868 174.686 176.600 -0.076 0.000 0.934 141 K CA -0.647 55.599 56.287 -0.067 0.000 0.802 141 K CB 2.304 34.749 32.500 -0.091 0.000 1.171 141 K HN 0.444 nan 8.250 nan 0.000 0.426 142 L N 2.335 123.484 121.223 -0.124 0.000 2.410 142 L HA 0.534 4.875 4.340 0.001 0.000 0.270 142 L C -1.482 175.304 176.870 -0.139 0.000 0.983 142 L CA 0.115 54.857 54.840 -0.165 0.000 0.822 142 L CB 2.386 44.285 42.059 -0.267 0.000 1.285 142 L HN 0.670 nan 8.230 nan 0.000 0.409 143 T N 4.792 119.283 114.554 -0.105 0.000 2.876 143 T HA 0.442 4.793 4.350 0.001 0.000 0.289 143 T C -0.949 173.724 174.700 -0.045 0.000 1.014 143 T CA -0.443 61.613 62.100 -0.073 0.000 0.986 143 T CB 1.596 70.431 68.868 -0.056 0.000 1.021 143 T HN 0.555 nan 8.240 nan 0.000 0.458 144 L N 4.529 125.739 121.223 -0.022 0.000 2.456 144 L HA 0.213 4.553 4.340 0.001 0.000 0.277 144 L C 0.705 177.575 176.870 -0.001 0.000 1.124 144 L CA 0.203 55.049 54.840 0.010 0.000 0.880 144 L CB -0.297 41.781 42.059 0.031 0.000 1.192 144 L HN 0.600 nan 8.230 nan 0.000 0.463 145 I N 2.491 123.061 120.570 0.001 0.000 2.585 145 I HA 0.119 4.289 4.170 0.001 0.000 0.254 145 I C 0.934 177.051 176.117 0.001 0.000 1.129 145 I CA 1.157 62.456 61.300 -0.001 0.000 1.455 145 I CB -1.130 36.869 38.000 -0.001 0.000 1.111 145 I HN 0.823 nan 8.210 nan 0.000 0.433 146 S N 0.410 116.113 115.700 0.005 0.000 2.683 146 S HA 0.478 4.948 4.470 0.001 0.000 0.264 146 S C -1.154 173.450 174.600 0.007 0.000 1.066 146 S CA -0.986 57.218 58.200 0.005 0.000 0.846 146 S CB 1.915 65.115 63.200 -0.000 0.000 1.114 146 S HN 0.302 nan 8.310 nan 0.000 0.476 147 E N -0.195 120.009 120.200 0.006 0.000 2.392 147 E HA 0.622 4.973 4.350 0.001 0.000 0.279 147 E C -2.213 174.378 176.600 -0.014 0.000 0.964 147 E CA -0.776 55.625 56.400 0.002 0.000 0.777 147 E CB 1.815 31.534 29.700 0.033 0.000 1.249 147 E HN 0.513 nan 8.360 nan 0.000 0.449 148 D N 2.801 123.182 120.400 -0.032 0.000 2.454 148 D HA 0.306 4.947 4.640 0.001 0.000 0.247 148 D C -0.988 175.245 176.300 -0.112 0.000 1.129 148 D CA -0.431 53.535 54.000 -0.056 0.000 0.877 148 D CB 0.767 41.545 40.800 -0.038 0.000 1.082 148 D HN 0.519 nan 8.370 nan 0.000 0.537 149 I N 4.411 124.913 120.570 -0.114 0.000 2.312 149 I HA 0.222 4.393 4.170 0.001 0.000 0.291 149 I C 0.894 176.868 176.117 -0.238 0.000 1.031 149 I CA -0.595 60.609 61.300 -0.161 0.000 1.293 149 I CB 0.731 38.677 38.000 -0.090 0.000 1.403 149 I HN 0.129 nan 8.210 nan 0.000 0.484 150 K N 3.288 123.433 120.400 -0.424 0.000 2.450 150 K HA 0.433 4.753 4.320 0.001 0.000 0.248 150 K C 1.151 177.558 176.600 -0.322 0.000 1.056 150 K CA -0.383 55.630 56.287 -0.457 0.000 0.974 150 K CB 0.897 32.844 32.500 -0.922 0.000 1.334 150 K HN 0.566 nan 8.250 nan 0.000 0.516 151 T N -2.387 112.043 114.554 -0.206 0.000 3.035 151 T HA -0.065 4.286 4.350 0.001 0.000 0.259 151 T C 1.593 176.302 174.700 0.015 0.000 1.078 151 T CA 0.861 62.935 62.100 -0.043 0.000 1.132 151 T CB -0.261 68.670 68.868 0.105 0.000 0.900 151 T HN 0.666 nan 8.240 nan 0.000 0.480 152 Y N 0.354 120.590 120.300 -0.108 0.000 2.500 152 Y HA 0.553 5.103 4.550 0.001 0.000 0.246 152 Y C 0.088 175.895 175.900 -0.156 0.000 1.146 152 Y CA -2.123 55.914 58.100 -0.104 0.000 1.230 152 Y CB 0.207 38.624 38.460 -0.072 0.000 1.214 152 Y HN 0.359 nan 8.280 nan 0.000 0.526 153 Y N -1.764 118.244 120.300 -0.487 0.000 2.638 153 Y HA 0.842 5.393 4.550 0.001 0.000 0.335 153 Y C -1.291 174.493 175.900 -0.193 0.000 1.155 153 Y CA -1.885 56.004 58.100 -0.352 0.000 1.046 153 Y CB 1.294 39.578 38.460 -0.294 0.000 1.303 153 Y HN -0.147 nan 8.280 nan 0.000 0.460 154 T N 1.981 116.494 114.554 -0.068 0.000 2.893 154 T HA 0.604 4.954 4.350 0.001 0.000 0.293 154 T C -1.414 173.338 174.700 0.087 0.000 1.027 154 T CA -0.704 61.346 62.100 -0.083 0.000 0.988 154 T CB 1.790 70.650 68.868 -0.012 0.000 1.043 154 T HN 0.617 nan 8.240 nan 0.000 0.461 155 V N 4.027 123.952 119.914 0.017 0.000 2.398 155 V HA 0.547 4.668 4.120 0.001 0.000 0.286 155 V C 0.050 176.088 176.094 -0.094 0.000 1.026 155 V CA -0.841 61.408 62.300 -0.085 0.000 0.868 155 V CB 1.361 33.138 31.823 -0.076 0.000 0.982 155 V HN 0.706 nan 8.190 nan 0.000 0.443 156 R N 3.416 123.841 120.500 -0.125 0.000 2.711 156 R HA 0.587 4.927 4.340 0.001 0.000 0.284 156 R C -0.787 175.457 176.300 -0.093 0.000 0.968 156 R CA -0.750 55.318 56.100 -0.053 0.000 0.924 156 R CB 2.328 32.630 30.300 0.004 0.000 1.162 156 R HN 0.709 nan 8.270 nan 0.000 0.465 157 Q N 2.648 122.420 119.800 -0.047 0.000 2.307 157 Q HA 0.335 4.676 4.340 0.001 0.000 0.262 157 Q C -1.394 174.602 176.000 -0.007 0.000 0.961 157 Q CA -0.797 54.987 55.803 -0.031 0.000 0.882 157 Q CB 1.136 29.861 28.738 -0.022 0.000 1.264 157 Q HN 0.263 nan 8.270 nan 0.000 0.446 158 L N 2.861 124.086 121.223 0.002 0.000 2.342 158 L HA 0.459 4.800 4.340 0.001 0.000 0.271 158 L C -0.500 176.368 176.870 -0.003 0.000 1.008 158 L CA -0.334 54.501 54.840 -0.007 0.000 0.818 158 L CB 1.830 43.885 42.059 -0.007 0.000 1.296 158 L HN 0.696 nan 8.230 nan 0.000 0.427 159 E N 2.470 122.658 120.200 -0.019 0.000 2.133 159 E HA 0.401 4.751 4.350 0.001 0.000 0.274 159 E C -1.460 175.131 176.600 -0.015 0.000 0.930 159 E CA -0.451 55.951 56.400 0.003 0.000 0.770 159 E CB 1.202 30.905 29.700 0.004 0.000 1.104 159 E HN 0.517 nan 8.360 nan 0.000 0.403 160 L N 4.667 125.920 121.223 0.050 0.000 2.265 160 L HA 0.373 4.713 4.340 0.001 0.000 0.289 160 L C -0.533 176.431 176.870 0.156 0.000 1.033 160 L CA -0.395 54.491 54.840 0.076 0.000 0.814 160 L CB 1.256 43.455 42.059 0.234 0.000 1.203 160 L HN 0.675 nan 8.230 nan 0.000 0.423 161 E N 4.343 124.553 120.200 0.016 0.000 2.134 161 E HA 0.090 4.441 4.350 0.001 0.000 0.278 161 E C -0.535 175.902 176.600 -0.272 0.000 0.959 161 E CA -0.737 55.630 56.400 -0.056 0.000 0.783 161 E CB 0.985 30.657 29.700 -0.046 0.000 1.095 161 E HN 0.473 nan 8.360 nan 0.000 0.399 162 N N 5.536 123.886 118.700 -0.583 0.000 2.399 162 N HA -0.030 4.711 4.740 0.001 0.000 0.259 162 N C 0.332 175.649 175.510 -0.321 0.000 1.160 162 N CA -0.119 52.486 53.050 -0.741 0.000 0.946 162 N CB 0.698 38.224 38.487 -1.601 0.000 1.156 162 N HN 0.540 nan 8.380 nan 0.000 0.489 163 L N 3.296 124.385 121.223 -0.222 0.000 2.456 163 L HA -0.009 4.331 4.340 0.001 0.000 0.224 163 L C 1.845 178.658 176.870 -0.095 0.000 1.148 163 L CA 1.202 55.968 54.840 -0.123 0.000 0.825 163 L CB -0.914 41.090 42.059 -0.091 0.000 0.937 163 L HN 0.581 nan 8.230 nan 0.000 0.450 164 T N -2.286 112.198 114.554 -0.117 0.000 3.035 164 T HA -0.044 4.306 4.350 0.001 0.000 0.259 164 T C 1.689 176.364 174.700 -0.042 0.000 1.078 164 T CA 1.345 63.403 62.100 -0.069 0.000 1.132 164 T CB 0.109 68.936 68.868 -0.068 0.000 0.900 164 T HN 0.502 nan 8.240 nan 0.000 0.480 165 T N -0.852 113.671 114.554 -0.051 0.000 2.990 165 T HA 0.126 4.477 4.350 0.001 0.000 0.249 165 T C 0.938 175.640 174.700 0.005 0.000 1.039 165 T CA -0.008 62.093 62.100 0.002 0.000 1.036 165 T CB 0.045 68.941 68.868 0.046 0.000 0.994 165 T HN 0.319 nan 8.240 nan 0.000 0.489 166 Q N 0.157 119.941 119.800 -0.027 0.000 2.362 166 Q HA -0.199 4.141 4.340 0.001 0.000 0.220 166 Q C -0.005 176.023 176.000 0.048 0.000 0.713 166 Q CA 1.097 56.896 55.803 -0.006 0.000 1.345 166 Q CB -2.030 26.711 28.738 0.004 0.000 1.570 166 Q HN 0.848 nan 8.270 nan 0.000 0.701 167 E N 0.745 121.005 120.200 0.101 0.000 2.415 167 E HA 0.196 4.547 4.350 0.001 0.000 0.262 167 E C -0.564 176.226 176.600 0.317 0.000 1.038 167 E CA 0.604 57.150 56.400 0.244 0.000 0.921 167 E CB 0.754 30.695 29.700 0.403 0.000 0.950 167 E HN 0.051 nan 8.360 nan 0.000 0.438 168 T N 3.477 118.221 114.554 0.317 0.000 2.893 168 T HA 0.556 4.906 4.350 0.001 0.000 0.291 168 T C -1.004 173.850 174.700 0.257 0.000 1.028 168 T CA -0.631 61.624 62.100 0.258 0.000 0.995 168 T CB 0.979 69.923 68.868 0.128 0.000 1.051 168 T HN 0.424 nan 8.240 nan 0.000 0.470 169 R N 1.362 122.005 120.500 0.240 0.000 2.668 169 R HA 0.382 4.723 4.340 0.001 0.000 0.272 169 R C -1.118 175.238 176.300 0.093 0.000 1.019 169 R CA -0.919 55.248 56.100 0.111 0.000 0.894 169 R CB 2.354 32.677 30.300 0.038 0.000 1.228 169 R HN 0.589 nan 8.270 nan 0.000 0.460 170 E N 3.122 123.352 120.200 0.050 0.000 2.249 170 E HA 0.285 4.636 4.350 0.001 0.000 0.280 170 E C -0.743 175.881 176.600 0.040 0.000 1.016 170 E CA -0.530 55.895 56.400 0.041 0.000 0.830 170 E CB 0.881 30.595 29.700 0.024 0.000 1.081 170 E HN 0.271 nan 8.360 nan 0.000 0.395 171 I N 4.667 125.278 120.570 0.067 0.000 2.465 171 I HA 0.258 4.429 4.170 0.001 0.000 0.291 171 I C -0.631 175.534 176.117 0.079 0.000 1.014 171 I CA -0.996 60.372 61.300 0.114 0.000 1.093 171 I CB 1.097 39.254 38.000 0.261 0.000 1.267 171 I HN 0.495 nan 8.210 nan 0.000 0.431 172 L N 5.687 126.941 121.223 0.053 0.000 2.307 172 L HA 0.382 4.723 4.340 0.001 0.000 0.282 172 L C 0.193 176.997 176.870 -0.110 0.000 1.051 172 L CA -0.259 54.523 54.840 -0.097 0.000 0.804 172 L CB 0.412 42.424 42.059 -0.079 0.000 1.197 172 L HN 0.467 nan 8.230 nan 0.000 0.431 173 H N 3.977 122.808 119.070 -0.399 0.000 2.551 173 H HA 0.345 4.901 4.556 0.001 0.000 0.321 173 H C -1.481 173.528 175.328 -0.532 0.000 1.028 173 H CA -0.503 55.364 56.048 -0.301 0.000 1.215 173 H CB 0.753 30.362 29.762 -0.255 0.000 1.414 173 H HN 0.355 nan 8.280 nan 0.000 0.480 174 F N 4.798 124.627 119.950 -0.201 0.000 2.332 174 F HA 0.141 4.668 4.527 0.001 0.000 0.368 174 F C 0.280 176.119 175.800 0.064 0.000 1.110 174 F CA -0.707 57.278 58.000 -0.025 0.000 1.087 174 F CB 0.614 39.534 39.000 -0.133 0.000 1.235 174 F HN 0.570 nan 8.300 nan 0.000 0.470 175 H N 4.035 123.159 119.070 0.090 0.000 2.638 175 H HA 0.218 4.775 4.556 0.001 0.000 0.303 175 H C -1.550 173.848 175.328 0.117 0.000 1.034 175 H CA -1.307 54.711 56.048 -0.050 0.000 1.225 175 H CB 0.135 29.785 29.762 -0.187 0.000 1.394 175 H HN 0.512 nan 8.280 nan 0.000 0.477 176 Y N 4.242 124.575 120.300 0.055 0.000 2.404 176 Y HA 0.144 4.695 4.550 0.001 0.000 0.344 176 Y C 1.198 177.090 175.900 -0.014 0.000 0.995 176 Y CA 0.054 58.053 58.100 -0.168 0.000 1.201 176 Y CB 0.908 39.041 38.460 -0.546 0.000 1.151 176 Y HN 0.683 nan 8.280 nan 0.000 0.517 177 T N -1.323 113.257 114.554 0.043 0.000 3.069 177 T HA 0.050 4.401 4.350 0.001 0.000 0.252 177 T C 0.634 175.443 174.700 0.181 0.000 1.053 177 T CA 0.585 62.692 62.100 0.012 0.000 0.964 177 T CB -0.331 68.414 68.868 -0.204 0.000 1.005 177 T HN 0.631 nan 8.240 nan 0.000 0.532 178 T N -2.364 112.406 114.554 0.359 0.000 3.442 178 T HA 0.262 4.613 4.350 0.001 0.000 0.295 178 T C -0.788 174.156 174.700 0.407 0.000 1.007 178 T CA -0.747 61.529 62.100 0.294 0.000 0.962 178 T CB -0.338 68.665 68.868 0.225 0.000 1.187 178 T HN 0.375 nan 8.240 nan 0.000 0.490 179 W N 3.977 125.387 121.300 0.184 0.000 2.294 179 W HA 0.560 5.221 4.660 0.001 0.000 0.314 179 W C -3.245 173.224 176.519 -0.083 0.000 1.044 179 W CA -3.456 53.840 57.345 -0.081 0.000 1.284 179 W CB 1.319 30.515 29.460 -0.440 0.000 1.231 179 W HN 0.033 nan 8.180 nan 0.000 0.419 180 P HA 0.004 nan 4.420 nan 0.000 0.275 180 P C -0.189 177.151 177.300 0.067 0.000 1.227 180 P CA 0.058 63.251 63.100 0.155 0.000 0.781 180 P CB 0.788 32.563 31.700 0.124 0.000 0.906 181 D N 2.270 122.672 120.400 0.003 0.000 2.525 181 D HA -0.082 4.558 4.640 0.001 0.000 0.235 181 D C 0.372 176.684 176.300 0.019 0.000 1.137 181 D CA 0.458 54.396 54.000 -0.104 0.000 0.868 181 D CB -0.213 40.586 40.800 -0.001 0.000 1.180 181 D HN 0.342 nan 8.370 nan 0.000 0.465 182 F N -0.544 119.364 119.950 -0.069 0.000 3.048 182 F HA -0.223 4.304 4.527 0.000 0.000 0.287 182 F C 1.134 176.922 175.800 -0.020 0.000 0.796 182 F CA 1.034 59.004 58.000 -0.051 0.000 1.111 182 F CB -1.594 37.376 39.000 -0.051 0.000 1.320 182 F HN 0.363 nan 8.300 nan 0.000 0.430 183 G N -0.709 108.167 108.800 0.127 0.000 3.016 183 G HA2 0.763 4.723 3.960 0.001 0.000 0.270 183 G HA3 0.763 4.723 3.960 0.001 0.000 0.270 183 G C -0.640 174.350 174.900 0.150 0.000 1.352 183 G CA -0.130 45.045 45.100 0.125 0.000 1.060 183 G HN 0.676 nan 8.290 nan 0.000 0.538 184 V N -3.201 116.633 119.914 -0.133 0.000 3.074 184 V HA 0.785 4.906 4.120 0.001 0.000 0.314 184 V C -2.782 172.685 176.094 -1.045 0.000 1.117 184 V CA -2.573 59.319 62.300 -0.681 0.000 1.014 184 V CB 1.736 33.152 31.823 -0.678 0.000 1.057 184 V HN 0.534 nan 8.190 nan 0.000 0.438 185 P HA 0.221 nan 4.420 nan 0.000 0.271 185 P C 0.212 177.154 177.300 -0.596 0.000 1.233 185 P CA 0.026 62.376 63.100 -1.250 0.000 0.789 185 P CB 0.468 31.362 31.700 -1.343 0.000 0.951 186 E N -0.223 119.805 120.200 -0.286 0.000 2.118 186 E HA -0.096 4.254 4.350 0.001 0.000 0.195 186 E C 0.392 176.938 176.600 -0.090 0.000 0.992 186 E CA 1.295 57.601 56.400 -0.157 0.000 0.804 186 E CB -0.344 29.290 29.700 -0.110 0.000 0.741 186 E HN 0.530 nan 8.360 nan 0.000 0.458 187 S N -2.756 112.916 115.700 -0.046 0.000 2.587 187 S HA 0.333 4.803 4.470 0.001 0.000 0.269 187 S C -2.537 172.178 174.600 0.192 0.000 1.154 187 S CA -1.442 56.802 58.200 0.074 0.000 0.824 187 S CB 1.613 64.813 63.200 0.000 0.000 1.118 187 S HN -0.282 nan 8.310 nan 0.000 0.462 188 P HA -0.112 nan 4.420 nan 0.000 0.216 188 P C 1.643 178.834 177.300 -0.183 0.000 1.153 188 P CA 2.370 65.393 63.100 -0.130 0.000 0.858 188 P CB -0.268 31.214 31.700 -0.363 0.000 0.789 189 A N 0.062 122.769 122.820 -0.187 0.000 1.883 189 A HA -0.234 4.086 4.320 0.001 0.000 0.217 189 A C 2.358 179.879 177.584 -0.106 0.000 1.186 189 A CA 2.836 54.744 52.037 -0.216 0.000 0.624 189 A CB -1.608 17.403 19.000 0.018 0.000 0.822 189 A HN 0.364 nan 8.150 nan 0.000 0.444 190 S N -1.347 114.324 115.700 -0.047 0.000 2.395 190 S HA -0.063 4.408 4.470 0.001 0.000 0.225 190 S C 1.778 176.479 174.600 0.169 0.000 1.027 190 S CA 1.067 59.230 58.200 -0.062 0.000 0.965 190 S CB -0.708 62.194 63.200 -0.497 0.000 0.812 190 S HN 0.544 nan 8.310 nan 0.000 0.482 191 F N 2.878 122.869 119.950 0.069 0.000 2.102 191 F HA 0.044 4.572 4.527 0.001 0.000 0.298 191 F C 1.856 177.759 175.800 0.172 0.000 1.105 191 F CA 1.145 59.264 58.000 0.197 0.000 1.239 191 F CB -0.487 38.580 39.000 0.112 0.000 0.991 191 F HN 0.092 nan 8.300 nan 0.000 0.474 192 L N 0.287 121.393 121.223 -0.194 0.000 2.046 192 L HA -0.247 4.093 4.340 0.001 0.000 0.208 192 L C 2.289 179.073 176.870 -0.144 0.000 1.077 192 L CA 1.748 56.319 54.840 -0.449 0.000 0.747 192 L CB -1.021 40.241 42.059 -1.328 0.000 0.896 192 L HN 0.275 nan 8.230 nan 0.000 0.432 193 N N 0.324 119.017 118.700 -0.012 0.000 2.069 193 N HA -0.290 4.451 4.740 0.001 0.000 0.191 193 N C 1.817 177.365 175.510 0.063 0.000 1.031 193 N CA 1.559 54.707 53.050 0.164 0.000 0.852 193 N CB -0.305 38.343 38.487 0.267 0.000 1.018 193 N HN 0.221 nan 8.380 nan 0.000 0.423 194 F N 0.482 120.378 119.950 -0.090 0.000 2.069 194 F HA -0.147 4.380 4.527 0.001 0.000 0.298 194 F C 2.057 177.728 175.800 -0.215 0.000 1.113 194 F CA 1.232 59.074 58.000 -0.264 0.000 1.214 194 F CB -0.684 38.318 39.000 0.004 0.000 0.978 194 F HN 0.196 nan 8.300 nan 0.000 0.474 195 L N -0.289 120.800 121.223 -0.224 0.000 2.042 195 L HA -0.227 4.114 4.340 0.001 0.000 0.210 195 L C 1.999 178.609 176.870 -0.433 0.000 1.076 195 L CA 1.963 56.579 54.840 -0.373 0.000 0.749 195 L CB -1.321 40.400 42.059 -0.563 0.000 0.893 195 L HN 0.158 nan 8.230 nan 0.000 0.432 196 F N -0.293 119.477 119.950 -0.301 0.000 2.259 196 F HA -0.070 4.458 4.527 0.001 0.000 0.298 196 F C 2.428 178.082 175.800 -0.244 0.000 1.088 196 F CA 1.019 58.889 58.000 -0.216 0.000 1.358 196 F CB -0.486 38.429 39.000 -0.142 0.000 1.040 196 F HN -0.007 nan 8.300 nan 0.000 0.505 197 K N 0.326 120.612 120.400 -0.189 0.000 2.044 197 K HA -0.175 4.145 4.320 0.001 0.000 0.210 197 K C 2.123 178.455 176.600 -0.445 0.000 1.049 197 K CA 1.663 57.795 56.287 -0.258 0.000 0.927 197 K CB -0.781 31.523 32.500 -0.326 0.000 0.713 197 K HN 0.125 nan 8.250 nan 0.000 0.443 198 V N 1.102 120.535 119.914 -0.803 0.000 2.255 198 V HA -0.277 3.843 4.120 0.001 0.000 0.247 198 V C 2.456 178.211 176.094 -0.566 0.000 1.051 198 V CA 1.766 63.412 62.300 -1.089 0.000 1.018 198 V CB -0.495 30.801 31.823 -0.878 0.000 0.641 198 V HN 0.331 nan 8.190 nan 0.000 0.445 199 R N -0.140 120.105 120.500 -0.425 0.000 2.080 199 R HA -0.172 4.168 4.340 0.001 0.000 0.236 199 R C 2.364 178.560 176.300 -0.173 0.000 1.137 199 R CA 1.822 57.739 56.100 -0.305 0.000 0.943 199 R CB -0.421 29.620 30.300 -0.432 0.000 0.846 199 R HN 0.585 nan 8.270 nan 0.000 0.431 200 E N 0.388 120.512 120.200 -0.127 0.000 2.219 200 E HA -0.179 4.171 4.350 0.001 0.000 0.198 200 E C 1.863 178.457 176.600 -0.010 0.000 0.998 200 E CA 1.582 57.965 56.400 -0.029 0.000 0.818 200 E CB -0.127 29.579 29.700 0.010 0.000 0.741 200 E HN 0.377 nan 8.360 nan 0.000 0.477 201 S N -0.682 114.996 115.700 -0.037 0.000 2.522 201 S HA 0.066 4.536 4.470 0.001 0.000 0.227 201 S C 1.667 176.300 174.600 0.055 0.000 0.986 201 S CA 0.852 59.084 58.200 0.053 0.000 0.929 201 S CB 0.191 63.483 63.200 0.153 0.000 0.769 201 S HN 0.363 nan 8.310 nan 0.000 0.529 202 G N 0.439 109.251 108.800 0.020 0.000 2.176 202 G HA2 -0.292 3.668 3.960 0.001 0.000 0.253 202 G HA3 -0.292 3.668 3.960 0.001 0.000 0.253 202 G C 0.914 175.869 174.900 0.092 0.000 0.979 202 G CA 0.422 45.563 45.100 0.069 0.000 0.641 202 G HN 0.667 nan 8.290 nan 0.000 0.530 203 S N -0.147 115.558 115.700 0.008 0.000 2.515 203 S HA 0.175 4.646 4.470 0.001 0.000 0.231 203 S C 1.848 176.472 174.600 0.040 0.000 0.987 203 S CA 0.899 59.094 58.200 -0.008 0.000 0.936 203 S CB -0.037 63.175 63.200 0.019 0.000 0.766 203 S HN 0.492 nan 8.310 nan 0.000 0.528 204 L N 1.072 122.300 121.223 0.009 0.000 2.611 204 L HA 0.216 4.557 4.340 0.001 0.000 0.229 204 L C 0.441 177.309 176.870 -0.005 0.000 1.137 204 L CA -0.069 54.763 54.840 -0.013 0.000 0.901 204 L CB -0.024 41.999 42.059 -0.060 0.000 1.098 204 L HN 0.082 nan 8.230 nan 0.000 0.456 205 S N 0.706 116.453 115.700 0.079 0.000 2.585 205 S HA 0.243 4.713 4.470 0.001 0.000 0.277 205 S C -1.380 173.192 174.600 -0.047 0.000 1.241 205 S CA -0.939 57.268 58.200 0.012 0.000 1.041 205 S CB 1.297 64.512 63.200 0.025 0.000 0.987 205 S HN 0.040 nan 8.310 nan 0.000 0.512 206 P HA -0.043 nan 4.420 nan 0.000 0.245 206 P C 0.946 178.159 177.300 -0.144 0.000 1.212 206 P CA 0.440 63.479 63.100 -0.103 0.000 0.774 206 P CB 0.134 31.780 31.700 -0.090 0.000 0.999 207 E N 0.169 120.230 120.200 -0.231 0.000 2.268 207 E HA -0.160 4.190 4.350 0.001 0.000 0.195 207 E C -0.062 176.304 176.600 -0.390 0.000 0.995 207 E CA 0.675 56.883 56.400 -0.319 0.000 0.836 207 E CB -1.021 28.454 29.700 -0.375 0.000 0.763 207 E HN 0.432 nan 8.360 nan 0.000 0.491 208 H N 0.030 119.068 119.070 -0.054 0.000 2.508 208 H HA 0.497 5.054 4.556 0.001 0.000 0.344 208 H C 0.741 176.027 175.328 -0.070 0.000 1.192 208 H CA -0.350 55.664 56.048 -0.058 0.000 1.290 208 H CB 1.351 31.087 29.762 -0.042 0.000 1.571 208 H HN 0.173 nan 8.280 nan 0.000 0.555 209 G N 0.898 109.740 108.800 0.071 0.000 2.750 209 G HA2 0.093 4.053 3.960 0.001 0.000 0.250 209 G HA3 0.093 4.053 3.960 0.001 0.000 0.250 209 G C -2.253 172.641 174.900 -0.009 0.000 1.230 209 G CA -0.957 44.139 45.100 -0.007 0.000 0.883 209 G HN 0.422 nan 8.290 nan 0.000 0.573 210 P HA 0.101 nan 4.420 nan 0.000 0.268 210 P C 0.300 177.590 177.300 -0.017 0.000 1.205 210 P CA -0.311 62.753 63.100 -0.061 0.000 0.771 210 P CB 1.038 32.691 31.700 -0.079 0.000 0.858 211 V N 4.582 124.505 119.914 0.014 0.000 2.694 211 V HA -0.057 4.064 4.120 0.001 0.000 0.306 211 V C 0.153 176.295 176.094 0.081 0.000 1.054 211 V CA 0.135 62.478 62.300 0.072 0.000 1.161 211 V CB 0.540 32.441 31.823 0.129 0.000 0.916 211 V HN 0.203 nan 8.190 nan 0.000 0.490 212 V N 8.108 128.045 119.914 0.039 0.000 2.415 212 V HA 0.184 4.305 4.120 0.001 0.000 0.267 212 V C 0.167 176.308 176.094 0.079 0.000 1.042 212 V CA -0.074 62.238 62.300 0.020 0.000 1.000 212 V CB 0.960 32.723 31.823 -0.101 0.000 1.015 212 V HN 0.651 nan 8.190 nan 0.000 0.478 213 V N 6.132 126.084 119.914 0.063 0.000 2.435 213 V HA 0.539 4.660 4.120 0.001 0.000 0.290 213 V C -0.233 175.869 176.094 0.012 0.000 1.030 213 V CA -0.607 61.673 62.300 -0.032 0.000 0.881 213 V CB 1.401 33.190 31.823 -0.057 0.000 0.983 213 V HN 1.126 nan 8.190 nan 0.000 0.445 214 H N 2.386 121.395 119.070 -0.102 0.000 2.865 214 H HA 0.837 5.393 4.556 0.001 0.000 0.372 214 H C -0.139 175.085 175.328 -0.173 0.000 1.173 214 H CA -0.500 55.481 56.048 -0.112 0.000 1.147 214 H CB 1.552 31.263 29.762 -0.085 0.000 1.805 214 H HN 0.731 nan 8.280 nan 0.000 0.553 215 C N 0.252 119.479 119.300 -0.122 0.000 3.933 215 C HA 0.587 5.047 4.460 0.001 0.000 0.208 215 C C 2.064 177.091 174.990 0.062 0.000 3.191 215 C CA 0.111 59.020 59.018 -0.181 0.000 1.883 215 C CB 0.798 28.336 27.740 -0.336 0.000 3.793 215 C HN 0.855 nan 8.230 nan 0.000 0.469 216 S N 0.174 115.873 115.700 -0.002 0.000 2.388 216 S HA 0.149 4.620 4.470 0.001 0.000 0.223 216 S C 1.745 176.458 174.600 0.188 0.000 1.034 216 S CA 1.422 59.689 58.200 0.113 0.000 0.963 216 S CB -0.584 62.698 63.200 0.135 0.000 0.827 216 S HN 1.018 nan 8.310 nan 0.000 0.481 217 A N -0.510 122.403 122.820 0.154 0.000 2.197 217 A HA 0.559 4.880 4.320 0.001 0.000 0.210 217 A C 1.559 179.184 177.584 0.068 0.000 1.180 217 A CA 0.803 52.968 52.037 0.212 0.000 0.846 217 A CB -0.562 18.467 19.000 0.047 0.000 0.884 217 A HN 1.334 nan 8.150 nan 0.000 0.487 218 G N -0.232 108.567 108.800 -0.002 0.000 2.137 218 G HA2 -0.275 3.686 3.960 0.001 0.000 0.237 218 G HA3 -0.275 3.686 3.960 0.001 0.000 0.237 218 G C 0.653 175.520 174.900 -0.054 0.000 1.002 218 G CA 0.864 45.950 45.100 -0.023 0.000 0.702 218 G HN 1.265 nan 8.290 nan 0.000 0.515 219 I N -4.694 115.821 120.570 -0.091 0.000 3.990 219 I HA 0.493 4.663 4.170 0.001 0.000 0.275 219 I C 2.032 178.083 176.117 -0.109 0.000 1.157 219 I CA 0.811 62.065 61.300 -0.077 0.000 1.338 219 I CB -0.453 37.519 38.000 -0.046 0.000 1.588 219 I HN 0.039 nan 8.210 nan 0.000 0.441 220 G N 1.588 110.267 108.800 -0.202 0.000 2.518 220 G HA2 0.006 3.966 3.960 0.001 0.000 0.213 220 G HA3 0.006 3.966 3.960 0.001 0.000 0.213 220 G C 1.664 176.412 174.900 -0.254 0.000 1.226 220 G CA 0.497 45.464 45.100 -0.221 0.000 0.822 220 G HN 0.187 nan 8.290 nan 0.000 0.546 221 R N 0.624 120.831 120.500 -0.488 0.000 2.083 221 R HA -0.074 4.266 4.340 0.001 0.000 0.237 221 R C 2.995 178.993 176.300 -0.504 0.000 1.137 221 R CA 1.713 57.316 56.100 -0.829 0.000 0.951 221 R CB -0.556 28.879 30.300 -1.443 0.000 0.851 221 R HN 0.325 nan 8.270 nan 0.000 0.434 222 S N 0.203 115.696 115.700 -0.346 0.000 2.383 222 S HA -0.132 4.339 4.470 0.001 0.000 0.229 222 S C 2.095 176.680 174.600 -0.026 0.000 1.030 222 S CA 1.295 59.398 58.200 -0.161 0.000 1.002 222 S CB -0.569 62.547 63.200 -0.139 0.000 0.829 222 S HN 0.635 nan 8.310 nan 0.000 0.467 223 G N 1.442 110.219 108.800 -0.039 0.000 2.422 223 G HA2 -0.197 3.763 3.960 0.001 0.000 0.218 223 G HA3 -0.197 3.763 3.960 0.001 0.000 0.218 223 G C 1.445 176.379 174.900 0.057 0.000 1.146 223 G CA 1.501 46.607 45.100 0.010 0.000 0.769 223 G HN 0.504 nan 8.290 nan 0.000 0.547 224 T N 0.666 115.277 114.554 0.095 0.000 2.737 224 T HA -0.087 4.263 4.350 0.001 0.000 0.265 224 T C 1.910 176.758 174.700 0.247 0.000 1.038 224 T CA 1.026 63.231 62.100 0.175 0.000 1.144 224 T CB -0.324 68.721 68.868 0.296 0.000 0.866 224 T HN 0.233 nan 8.240 nan 0.000 0.434 225 F N 1.712 121.815 119.950 0.254 0.000 2.043 225 F HA -0.266 4.261 4.527 0.001 0.000 0.297 225 F C 2.491 178.375 175.800 0.140 0.000 1.118 225 F CA 1.359 59.582 58.000 0.372 0.000 1.202 225 F CB -0.734 38.435 39.000 0.281 0.000 0.965 225 F HN 0.183 nan 8.300 nan 0.000 0.482 226 C N -0.014 119.303 119.300 0.028 0.000 2.429 226 C HA -0.124 4.336 4.460 0.001 0.000 0.277 226 C C 2.590 177.467 174.990 -0.189 0.000 1.262 226 C CA 0.672 59.471 59.018 -0.364 0.000 1.733 226 C CB -1.533 25.812 27.740 -0.657 0.000 2.010 226 C HN 0.662 nan 8.230 nan 0.000 0.483 227 L N 2.305 123.493 121.223 -0.058 0.000 1.989 227 L HA -0.116 4.224 4.340 0.001 0.000 0.211 227 L C 2.649 179.508 176.870 -0.020 0.000 1.071 227 L CA 2.464 57.298 54.840 -0.009 0.000 0.749 227 L CB -1.126 40.950 42.059 0.028 0.000 0.890 227 L HN 0.288 nan 8.230 nan 0.000 0.431 228 A N -0.741 122.069 122.820 -0.017 0.000 1.892 228 A HA -0.342 3.978 4.320 0.001 0.000 0.218 228 A C 2.110 179.680 177.584 -0.025 0.000 1.188 228 A CA 2.187 54.224 52.037 0.000 0.000 0.631 228 A CB -1.252 17.816 19.000 0.113 0.000 0.822 228 A HN 0.627 nan 8.150 nan 0.000 0.447 229 D N -1.226 119.103 120.400 -0.117 0.000 2.092 229 D HA -0.132 4.508 4.640 0.001 0.000 0.193 229 D C 1.961 178.258 176.300 -0.006 0.000 0.994 229 D CA 2.196 56.116 54.000 -0.134 0.000 0.828 229 D CB -0.253 40.405 40.800 -0.237 0.000 0.963 229 D HN 0.368 nan 8.370 nan 0.000 0.450 230 T N -0.947 113.642 114.554 0.057 0.000 2.821 230 T HA -0.133 4.217 4.350 0.001 0.000 0.267 230 T C 2.219 176.948 174.700 0.048 0.000 1.046 230 T CA 1.095 63.253 62.100 0.096 0.000 1.139 230 T CB -0.595 68.358 68.868 0.142 0.000 0.871 230 T HN 0.300 nan 8.240 nan 0.000 0.454 231 C N 1.063 120.377 119.300 0.023 0.000 2.429 231 C HA 0.039 4.499 4.460 0.001 0.000 0.277 231 C C 2.686 177.690 174.990 0.024 0.000 1.262 231 C CA 0.424 59.448 59.018 0.009 0.000 1.733 231 C CB -1.357 26.366 27.740 -0.029 0.000 2.010 231 C HN 0.520 nan 8.230 nan 0.000 0.483 232 L N -0.028 121.215 121.223 0.034 0.000 2.141 232 L HA -0.129 4.212 4.340 0.001 0.000 0.209 232 L C 2.603 179.510 176.870 0.062 0.000 1.094 232 L CA 1.006 55.889 54.840 0.071 0.000 0.763 232 L CB -0.595 41.527 42.059 0.105 0.000 0.908 232 L HN 0.418 nan 8.230 nan 0.000 0.437 233 L N -0.692 120.551 121.223 0.033 0.000 2.027 233 L HA -0.236 4.105 4.340 0.001 0.000 0.206 233 L C 2.577 179.464 176.870 0.027 0.000 1.074 233 L CA 1.068 55.922 54.840 0.023 0.000 0.745 233 L CB -0.084 41.981 42.059 0.010 0.000 0.898 233 L HN 0.237 nan 8.230 nan 0.000 0.433 234 L N -0.433 120.807 121.223 0.029 0.000 1.971 234 L HA -0.334 4.007 4.340 0.001 0.000 0.215 234 L C 2.599 179.486 176.870 0.028 0.000 1.072 234 L CA 2.098 56.955 54.840 0.027 0.000 0.758 234 L CB -1.008 41.069 42.059 0.029 0.000 0.889 234 L HN 0.330 nan 8.230 nan 0.000 0.433 235 M N -0.993 118.627 119.600 0.033 0.000 2.108 235 M HA -0.300 4.181 4.480 0.001 0.000 0.257 235 M C 1.906 178.228 176.300 0.037 0.000 1.071 235 M CA 2.309 57.631 55.300 0.036 0.000 1.093 235 M CB -0.276 32.353 32.600 0.048 0.000 1.345 235 M HN 0.248 nan 8.290 nan 0.000 0.403 236 D N 0.197 120.624 120.400 0.046 0.000 2.117 236 D HA -0.177 4.463 4.640 0.001 0.000 0.197 236 D C 1.838 178.151 176.300 0.023 0.000 0.987 236 D CA 1.816 55.841 54.000 0.042 0.000 0.829 236 D CB -0.082 40.752 40.800 0.057 0.000 0.961 236 D HN 0.606 nan 8.370 nan 0.000 0.460 237 K N 0.286 120.697 120.400 0.019 0.000 2.097 237 K HA -0.090 4.230 4.320 0.001 0.000 0.205 237 K C 1.965 178.571 176.600 0.009 0.000 1.050 237 K CA 0.932 57.225 56.287 0.010 0.000 0.938 237 K CB -0.292 32.212 32.500 0.006 0.000 0.718 237 K HN 0.151 nan 8.250 nan 0.000 0.442 238 R N 0.562 121.070 120.500 0.012 0.000 2.300 238 R HA 0.155 4.495 4.340 0.001 0.000 0.199 238 R C -0.122 176.184 176.300 0.009 0.000 0.920 238 R CA -0.218 55.889 56.100 0.010 0.000 1.046 238 R CB -0.052 30.256 30.300 0.013 0.000 0.984 238 R HN -0.105 nan 8.270 nan 0.000 0.493 239 K N 1.875 122.282 120.400 0.011 0.000 3.078 239 K HA -0.174 4.147 4.320 0.001 0.000 0.261 239 K C -0.729 175.878 176.600 0.011 0.000 0.947 239 K CA 1.289 57.581 56.287 0.008 0.000 0.702 239 K CB -1.469 31.030 32.500 -0.002 0.000 1.318 239 K HN 0.494 nan 8.250 nan 0.000 0.473 240 D N -0.700 119.709 120.400 0.016 0.000 2.363 240 D HA 0.263 4.903 4.640 0.001 0.000 0.258 240 D C -1.852 174.461 176.300 0.022 0.000 1.259 240 D CA -2.133 51.877 54.000 0.017 0.000 0.921 240 D CB 1.244 42.053 40.800 0.015 0.000 1.201 240 D HN -0.158 nan 8.370 nan 0.000 0.524 241 P HA -0.087 nan 4.420 nan 0.000 0.218 241 P C 0.979 178.295 177.300 0.027 0.000 1.146 241 P CA 0.844 63.960 63.100 0.027 0.000 0.813 241 P CB 0.384 32.102 31.700 0.030 0.000 0.778 242 S N -1.017 114.700 115.700 0.028 0.000 2.528 242 S HA -0.020 4.450 4.470 0.001 0.000 0.219 242 S C 1.630 176.248 174.600 0.030 0.000 0.985 242 S CA 0.824 59.043 58.200 0.032 0.000 0.914 242 S CB -0.584 62.634 63.200 0.030 0.000 0.776 242 S HN 0.287 nan 8.310 nan 0.000 0.526 243 S N 1.133 116.849 115.700 0.025 0.000 2.634 243 S HA 0.188 4.659 4.470 0.001 0.000 0.221 243 S C 0.420 175.035 174.600 0.025 0.000 0.952 243 S CA -0.458 57.757 58.200 0.025 0.000 0.930 243 S CB -0.415 62.798 63.200 0.022 0.000 0.780 243 S HN 0.298 nan 8.310 nan 0.000 0.498 244 V N 0.769 120.696 119.914 0.022 0.000 2.370 244 V HA 0.518 4.638 4.120 0.001 0.000 0.279 244 V C -0.973 175.127 176.094 0.011 0.000 1.029 244 V CA -0.660 61.649 62.300 0.015 0.000 0.870 244 V CB 1.356 33.183 31.823 0.008 0.000 0.984 244 V HN 0.200 nan 8.190 nan 0.000 0.451 245 D N 5.139 125.550 120.400 0.019 0.000 2.467 245 D HA 0.360 5.001 4.640 0.001 0.000 0.220 245 D C 1.099 177.405 176.300 0.010 0.000 1.103 245 D CA -0.224 53.792 54.000 0.027 0.000 0.886 245 D CB 1.213 42.039 40.800 0.044 0.000 1.025 245 D HN 0.634 nan 8.370 nan 0.000 0.514 246 I N 2.825 123.365 120.570 -0.051 0.000 2.163 246 I HA -0.309 3.861 4.170 0.001 0.000 0.243 246 I C 2.151 178.276 176.117 0.014 0.000 1.085 246 I CA 1.098 62.335 61.300 -0.106 0.000 1.347 246 I CB 0.019 37.763 38.000 -0.427 0.000 1.044 246 I HN 0.271 nan 8.210 nan 0.000 0.408 247 K N 0.714 121.171 120.400 0.094 0.000 2.097 247 K HA -0.206 4.114 4.320 0.001 0.000 0.206 247 K C 2.149 178.812 176.600 0.105 0.000 1.049 247 K CA 1.214 57.590 56.287 0.147 0.000 0.933 247 K CB -0.171 32.436 32.500 0.178 0.000 0.717 247 K HN 0.182 nan 8.250 nan 0.000 0.442 248 K N 1.158 121.608 120.400 0.083 0.000 2.097 248 K HA -0.108 4.212 4.320 0.001 0.000 0.205 248 K C 2.099 178.750 176.600 0.085 0.000 1.050 248 K CA 0.919 57.252 56.287 0.076 0.000 0.938 248 K CB -0.010 32.529 32.500 0.064 0.000 0.718 248 K HN 0.094 nan 8.250 nan 0.000 0.442 249 V N 0.685 120.644 119.914 0.076 0.000 2.358 249 V HA -0.186 3.935 4.120 0.001 0.000 0.246 249 V C 1.903 178.064 176.094 0.111 0.000 1.047 249 V CA 1.635 63.988 62.300 0.089 0.000 1.035 249 V CB -0.336 31.530 31.823 0.071 0.000 0.658 249 V HN 0.342 nan 8.190 nan 0.000 0.452 250 L N -0.352 120.934 121.223 0.105 0.000 2.083 250 L HA -0.056 4.284 4.340 0.001 0.000 0.209 250 L C 2.280 179.233 176.870 0.139 0.000 1.083 250 L CA 2.001 56.917 54.840 0.126 0.000 0.752 250 L CB -0.881 41.261 42.059 0.138 0.000 0.899 250 L HN 0.323 nan 8.230 nan 0.000 0.433 251 L N -0.566 120.730 121.223 0.121 0.000 2.046 251 L HA -0.225 4.116 4.340 0.001 0.000 0.208 251 L C 2.244 179.200 176.870 0.142 0.000 1.077 251 L CA 1.801 56.710 54.840 0.114 0.000 0.747 251 L CB -1.355 40.756 42.059 0.087 0.000 0.896 251 L HN 0.358 nan 8.230 nan 0.000 0.432 252 D N -1.339 119.156 120.400 0.158 0.000 2.123 252 D HA -0.217 4.423 4.640 0.001 0.000 0.196 252 D C 2.350 178.852 176.300 0.337 0.000 0.992 252 D CA 1.158 55.286 54.000 0.213 0.000 0.833 252 D CB 0.075 41.006 40.800 0.217 0.000 0.954 252 D HN 0.228 nan 8.370 nan 0.000 0.455 253 M N -0.242 119.549 119.600 0.319 0.000 2.229 253 M HA -0.067 4.414 4.480 0.001 0.000 0.264 253 M C 1.839 178.386 176.300 0.411 0.000 1.063 253 M CA 1.036 56.583 55.300 0.412 0.000 1.114 253 M CB -0.037 32.710 32.600 0.245 0.000 1.387 253 M HN -0.019 nan 8.290 nan 0.000 0.420 254 R N 0.547 121.214 120.500 0.278 0.000 2.285 254 R HA -0.075 4.266 4.340 0.001 0.000 0.213 254 R C 1.685 178.197 176.300 0.354 0.000 1.068 254 R CA 0.731 56.996 56.100 0.275 0.000 1.004 254 R CB -0.412 30.005 30.300 0.195 0.000 0.873 254 R HN 0.474 nan 8.270 nan 0.000 0.467 255 K N -0.065 120.465 120.400 0.216 0.000 2.209 255 K HA -0.105 4.215 4.320 0.001 0.000 0.204 255 K C 1.108 177.749 176.600 0.067 0.000 1.048 255 K CA 1.314 57.639 56.287 0.063 0.000 0.940 255 K CB 0.003 32.257 32.500 -0.410 0.000 0.729 255 K HN 0.157 nan 8.250 nan 0.000 0.451 256 F N -0.463 119.770 119.950 0.471 0.000 2.694 256 F HA 0.239 4.766 4.527 0.000 0.000 0.292 256 F C 0.738 176.668 175.800 0.216 0.000 1.121 256 F CA -0.396 57.819 58.000 0.358 0.000 1.352 256 F CB 0.622 39.742 39.000 0.199 0.000 1.107 256 F HN -0.221 nan 8.300 nan 0.000 0.597 257 R N 0.315 120.999 120.500 0.308 0.000 2.626 257 R HA 0.431 4.771 4.340 0.001 0.000 0.274 257 R C -1.106 175.112 176.300 -0.136 0.000 1.031 257 R CA -0.824 55.179 56.100 -0.163 0.000 0.898 257 R CB 1.352 31.623 30.300 -0.048 0.000 1.222 257 R HN 0.196 nan 8.270 nan 0.000 0.455 258 C N 3.257 122.294 119.300 -0.439 0.000 2.648 258 C HA 0.225 4.685 4.460 0.001 0.000 0.419 258 C C 0.691 175.675 174.990 -0.010 0.000 1.352 258 C CA -0.148 58.815 59.018 -0.091 0.000 1.816 258 C CB 0.476 28.152 27.740 -0.106 0.000 2.598 258 C HN 0.989 nan 8.230 nan 0.000 0.598 259 Q N 0.456 120.290 119.800 0.058 0.000 2.503 259 Q HA -0.182 4.158 4.340 0.001 0.000 0.267 259 Q C -0.143 175.901 176.000 0.072 0.000 1.030 259 Q CA 0.569 56.407 55.803 0.059 0.000 1.041 259 Q CB -0.914 27.852 28.738 0.047 0.000 1.406 259 Q HN 0.960 nan 8.270 nan 0.000 0.524 260 L N 1.550 122.817 121.223 0.073 0.000 2.737 260 L HA -0.059 4.282 4.340 0.001 0.000 0.279 260 L C 1.142 178.089 176.870 0.127 0.000 1.200 260 L CA 0.845 55.733 54.840 0.080 0.000 0.952 260 L CB -0.306 41.808 42.059 0.093 0.000 1.240 260 L HN 0.231 nan 8.230 nan 0.000 0.486 261 I N 2.715 123.343 120.570 0.097 0.000 8.043 261 I HA -0.240 3.930 4.170 0.001 0.000 0.126 261 I C 0.722 176.959 176.117 0.200 0.000 1.850 261 I CA 0.043 61.419 61.300 0.127 0.000 2.037 261 I CB -0.319 37.791 38.000 0.184 0.000 3.759 261 I HN 0.798 nan 8.210 nan 0.000 0.169 262 Q N 2.756 122.604 119.800 0.079 0.000 2.339 262 Q HA 0.093 4.434 4.340 0.001 0.000 0.205 262 Q C 1.015 177.041 176.000 0.044 0.000 0.925 262 Q CA 1.723 57.614 55.803 0.145 0.000 0.898 262 Q CB 0.835 29.625 28.738 0.086 0.000 1.013 262 Q HN 0.894 nan 8.270 nan 0.000 0.504 263 T N -4.990 109.414 114.554 -0.250 0.000 2.887 263 T HA 0.652 5.002 4.350 0.001 0.000 0.292 263 T C 0.758 174.906 174.700 -0.920 0.000 1.087 263 T CA -0.203 61.559 62.100 -0.564 0.000 1.009 263 T CB 1.571 70.338 68.868 -0.169 0.000 1.203 263 T HN -0.081 nan 8.240 nan 0.000 0.518 264 A N 0.162 122.506 122.820 -0.793 0.000 1.969 264 A HA 0.030 4.351 4.320 0.001 0.000 0.218 264 A C 1.860 179.322 177.584 -0.203 0.000 1.169 264 A CA 1.903 53.721 52.037 -0.366 0.000 0.635 264 A CB -1.167 17.821 19.000 -0.021 0.000 0.810 264 A HN 0.925 nan 8.150 nan 0.000 0.445 265 D N -0.737 119.543 120.400 -0.200 0.000 2.183 265 D HA -0.102 4.539 4.640 0.001 0.000 0.203 265 D C 2.127 178.342 176.300 -0.141 0.000 0.969 265 D CA 1.074 54.955 54.000 -0.198 0.000 0.842 265 D CB -0.131 40.591 40.800 -0.129 0.000 0.957 265 D HN 0.560 nan 8.370 nan 0.000 0.484 266 Q N -0.542 119.193 119.800 -0.108 0.000 2.124 266 Q HA -0.146 4.195 4.340 0.001 0.000 0.202 266 Q C 1.999 178.015 176.000 0.028 0.000 0.977 266 Q CA 0.717 56.508 55.803 -0.020 0.000 0.850 266 Q CB -0.084 28.651 28.738 -0.004 0.000 0.901 266 Q HN 0.272 nan 8.270 nan 0.000 0.429 267 L N 0.991 122.218 121.223 0.007 0.000 2.017 267 L HA -0.210 4.131 4.340 0.001 0.000 0.208 267 L C 2.353 179.269 176.870 0.078 0.000 1.073 267 L CA 1.854 56.790 54.840 0.160 0.000 0.745 267 L CB -0.485 41.763 42.059 0.316 0.000 0.894 267 L HN 0.074 nan 8.230 nan 0.000 0.432 268 R N -1.552 118.726 120.500 -0.370 0.000 2.081 268 R HA -0.246 4.095 4.340 0.001 0.000 0.235 268 R C 2.425 178.584 176.300 -0.236 0.000 1.131 268 R CA 1.954 57.539 56.100 -0.859 0.000 0.960 268 R CB -0.629 28.812 30.300 -1.431 0.000 0.856 268 R HN 0.411 nan 8.270 nan 0.000 0.436 269 F N 1.317 121.103 119.950 -0.273 0.000 2.161 269 F HA -0.194 4.334 4.527 0.001 0.000 0.300 269 F C 2.198 177.863 175.800 -0.226 0.000 1.089 269 F CA 1.868 59.715 58.000 -0.254 0.000 1.282 269 F CB -0.163 38.642 39.000 -0.325 0.000 1.010 269 F HN -0.005 nan 8.300 nan 0.000 0.485 270 S N -0.478 115.173 115.700 -0.081 0.000 2.370 270 S HA -0.234 4.236 4.470 0.001 0.000 0.226 270 S C 1.732 176.236 174.600 -0.160 0.000 1.033 270 S CA 1.495 59.608 58.200 -0.144 0.000 1.011 270 S CB -0.827 62.379 63.200 0.009 0.000 0.852 270 S HN 0.471 nan 8.310 nan 0.000 0.457 271 Y N 1.354 121.583 120.300 -0.118 0.000 2.128 271 Y HA -0.139 4.412 4.550 0.001 0.000 0.284 271 Y C 2.242 177.930 175.900 -0.352 0.000 1.154 271 Y CA 0.805 58.864 58.100 -0.068 0.000 1.149 271 Y CB -0.673 37.950 38.460 0.272 0.000 0.976 271 Y HN 0.133 nan 8.280 nan 0.000 0.505 272 L N -0.353 120.644 121.223 -0.376 0.000 1.990 272 L HA -0.267 4.074 4.340 0.001 0.000 0.213 272 L C 2.566 179.116 176.870 -0.533 0.000 1.072 272 L CA 2.072 56.565 54.840 -0.578 0.000 0.755 272 L CB -1.632 40.031 42.059 -0.660 0.000 0.889 272 L HN 0.232 nan 8.230 nan 0.000 0.432 273 A N -1.328 121.059 122.820 -0.722 0.000 1.883 273 A HA -0.171 4.150 4.320 0.001 0.000 0.217 273 A C 2.372 179.803 177.584 -0.254 0.000 1.186 273 A CA 2.094 53.806 52.037 -0.541 0.000 0.624 273 A CB -0.934 17.688 19.000 -0.630 0.000 0.822 273 A HN 0.250 nan 8.150 nan 0.000 0.444 274 V N -0.185 119.606 119.914 -0.205 0.000 2.453 274 V HA -0.194 3.927 4.120 0.001 0.000 0.247 274 V C 2.369 178.424 176.094 -0.065 0.000 1.048 274 V CA 1.745 63.986 62.300 -0.099 0.000 1.049 274 V CB -0.582 31.169 31.823 -0.120 0.000 0.672 274 V HN 0.551 nan 8.190 nan 0.000 0.457 275 I N 0.121 120.624 120.570 -0.112 0.000 2.252 275 I HA -0.200 3.971 4.170 0.001 0.000 0.245 275 I C 2.608 178.701 176.117 -0.039 0.000 1.102 275 I CA 1.587 62.841 61.300 -0.076 0.000 1.385 275 I CB -0.232 37.691 38.000 -0.128 0.000 1.064 275 I HN 0.322 nan 8.210 nan 0.000 0.414 276 E N 1.373 121.523 120.200 -0.083 0.000 2.077 276 E HA -0.155 4.196 4.350 0.001 0.000 0.193 276 E C 2.176 178.883 176.600 0.178 0.000 0.989 276 E CA 1.675 58.083 56.400 0.014 0.000 0.800 276 E CB -0.595 29.045 29.700 -0.100 0.000 0.746 276 E HN 0.373 nan 8.360 nan 0.000 0.452 277 G N 0.280 109.127 108.800 0.078 0.000 2.432 277 G HA2 -0.242 3.718 3.960 0.001 0.000 0.219 277 G HA3 -0.242 3.718 3.960 0.001 0.000 0.219 277 G C 1.707 176.804 174.900 0.330 0.000 1.135 277 G CA 1.041 46.280 45.100 0.232 0.000 0.767 277 G HN 0.455 nan 8.290 nan 0.000 0.550 278 A N 0.907 123.841 122.820 0.189 0.000 1.986 278 A HA -0.087 4.234 4.320 0.001 0.000 0.220 278 A C 2.289 179.963 177.584 0.150 0.000 1.171 278 A CA 2.049 54.175 52.037 0.149 0.000 0.640 278 A CB -0.347 18.701 19.000 0.080 0.000 0.811 278 A HN 0.436 nan 8.150 nan 0.000 0.451 279 K N -1.668 118.839 120.400 0.178 0.000 2.057 279 K HA -0.126 4.195 4.320 0.001 0.000 0.207 279 K C 1.779 178.439 176.600 0.100 0.000 1.049 279 K CA 1.595 57.954 56.287 0.120 0.000 0.931 279 K CB -0.345 32.228 32.500 0.121 0.000 0.714 279 K HN 0.509 nan 8.250 nan 0.000 0.440 280 F N 1.890 121.850 119.950 0.016 0.000 2.102 280 F HA -0.203 4.325 4.527 0.001 0.000 0.298 280 F C 1.914 177.733 175.800 0.031 0.000 1.105 280 F CA 1.178 59.142 58.000 -0.059 0.000 1.239 280 F CB -0.045 38.870 39.000 -0.141 0.000 0.991 280 F HN -0.128 nan 8.300 nan 0.000 0.474 281 I N 0.209 120.906 120.570 0.211 0.000 2.264 281 I HA -0.285 3.886 4.170 0.001 0.000 0.248 281 I C 1.909 178.007 176.117 -0.032 0.000 1.111 281 I CA 1.313 62.676 61.300 0.105 0.000 1.382 281 I CB -1.270 36.846 38.000 0.194 0.000 1.060 281 I HN 0.247 nan 8.210 nan 0.000 0.418 282 M N -0.082 119.508 119.600 -0.018 0.000 2.581 282 M HA 0.205 4.685 4.480 0.001 0.000 0.224 282 M C 1.341 177.587 176.300 -0.090 0.000 1.171 282 M CA 0.418 55.695 55.300 -0.038 0.000 0.993 282 M CB -0.842 31.756 32.600 -0.003 0.000 1.685 282 M HN 0.455 nan 8.290 nan 0.000 0.479 283 G N 0.340 109.033 108.800 -0.178 0.000 2.192 283 G HA2 -0.175 3.786 3.960 0.001 0.000 0.193 283 G HA3 -0.175 3.786 3.960 0.001 0.000 0.193 283 G C -0.053 174.721 174.900 -0.210 0.000 0.999 283 G CA -0.115 44.865 45.100 -0.201 0.000 0.659 283 G HN 0.429 nan 8.290 nan 0.000 0.503 284 D N 1.261 121.539 120.400 -0.204 0.000 2.518 284 D HA 0.581 5.221 4.640 0.001 0.000 0.230 284 D C 1.601 177.790 176.300 -0.184 0.000 1.138 284 D CA 0.218 54.122 54.000 -0.160 0.000 0.964 284 D CB 0.305 41.050 40.800 -0.092 0.000 1.011 284 D HN 0.044 nan 8.370 nan 0.000 0.517 285 S N 0.527 116.080 115.700 -0.244 0.000 2.442 285 S HA -0.186 4.285 4.470 0.001 0.000 0.236 285 S C 2.069 176.676 174.600 0.013 0.000 1.007 285 S CA 1.067 59.208 58.200 -0.098 0.000 0.965 285 S CB -0.091 63.044 63.200 -0.108 0.000 0.773 285 S HN 0.634 nan 8.310 nan 0.000 0.504 286 S N 2.099 117.746 115.700 -0.089 0.000 2.419 286 S HA -0.115 4.355 4.470 0.001 0.000 0.233 286 S C 2.074 176.520 174.600 -0.258 0.000 1.016 286 S CA 1.044 59.165 58.200 -0.132 0.000 0.974 286 S CB -0.951 62.186 63.200 -0.106 0.000 0.786 286 S HN 0.535 nan 8.310 nan 0.000 0.492 287 V N 0.611 120.329 119.914 -0.328 0.000 2.392 287 V HA -0.242 3.878 4.120 0.001 0.000 0.249 287 V C 2.669 177.948 176.094 -1.358 0.000 1.059 287 V CA 2.236 64.129 62.300 -0.677 0.000 1.051 287 V CB -1.561 29.941 31.823 -0.536 0.000 0.658 287 V HN 0.656 nan 8.190 nan 0.000 0.455 288 Q N -0.031 119.039 119.800 -1.217 0.000 2.096 288 Q HA -0.286 4.054 4.340 0.001 0.000 0.204 288 Q C 2.077 177.729 176.000 -0.581 0.000 0.982 288 Q CA 2.431 57.474 55.803 -1.268 0.000 0.850 288 Q CB -0.316 27.794 28.738 -1.047 0.000 0.901 288 Q HN 0.737 nan 8.270 nan 0.000 0.422 289 D N -0.480 119.704 120.400 -0.361 0.000 2.289 289 D HA -0.079 4.561 4.640 0.001 0.000 0.207 289 D C 1.811 178.022 176.300 -0.147 0.000 0.966 289 D CA 0.562 54.458 54.000 -0.174 0.000 0.868 289 D CB 0.160 40.900 40.800 -0.100 0.000 0.943 289 D HN 0.437 nan 8.370 nan 0.000 0.514 290 Q N -0.224 119.436 119.800 -0.233 0.000 2.096 290 Q HA -0.163 4.178 4.340 0.001 0.000 0.204 290 Q C 2.082 178.070 176.000 -0.019 0.000 0.982 290 Q CA 1.106 56.820 55.803 -0.148 0.000 0.850 290 Q CB -0.073 28.557 28.738 -0.180 0.000 0.901 290 Q HN 0.396 nan 8.270 nan 0.000 0.422 291 W N 1.393 122.633 121.300 -0.099 0.000 2.363 291 W HA -0.083 4.578 4.660 0.001 0.000 0.296 291 W C 2.031 178.509 176.519 -0.069 0.000 1.212 291 W CA 0.589 57.876 57.345 -0.096 0.000 1.260 291 W CB -0.816 28.564 29.460 -0.135 0.000 1.131 291 W HN 0.201 nan 8.180 nan 0.000 0.530 292 K N 0.685 121.181 120.400 0.160 0.000 2.032 292 K HA -0.198 4.123 4.320 0.001 0.000 0.209 292 K C 1.876 178.501 176.600 0.041 0.000 1.048 292 K CA 1.718 58.071 56.287 0.110 0.000 0.927 292 K CB -0.141 32.393 32.500 0.056 0.000 0.712 292 K HN -0.004 nan 8.250 nan 0.000 0.441 293 E N 0.630 120.829 120.200 -0.002 0.000 2.021 293 E HA -0.226 4.125 4.350 0.001 0.000 0.200 293 E C 2.041 178.512 176.600 -0.214 0.000 1.015 293 E CA 1.097 57.467 56.400 -0.049 0.000 0.824 293 E CB -0.297 29.394 29.700 -0.014 0.000 0.762 293 E HN 0.187 nan 8.360 nan 0.000 0.454 294 L N 1.385 122.517 121.223 -0.152 0.000 2.197 294 L HA -0.194 4.146 4.340 0.001 0.000 0.215 294 L C 2.583 179.143 176.870 -0.516 0.000 1.095 294 L CA 1.946 56.632 54.840 -0.256 0.000 0.764 294 L CB -1.198 40.844 42.059 -0.028 0.000 0.897 294 L HN 0.151 nan 8.230 nan 0.000 0.436 295 S N -2.280 113.246 115.700 -0.289 0.000 2.496 295 S HA -0.091 4.380 4.470 0.001 0.000 0.224 295 S C 0.569 175.122 174.600 -0.079 0.000 0.996 295 S CA 0.224 58.346 58.200 -0.131 0.000 0.927 295 S CB -0.688 62.614 63.200 0.170 0.000 0.774 295 S HN 0.634 nan 8.310 nan 0.000 0.524 296 H N 1.643 120.808 119.070 0.158 0.000 2.748 296 H HA -0.135 4.421 4.556 0.001 0.000 0.322 296 H C 0.990 176.433 175.328 0.192 0.000 1.208 296 H CA 0.800 56.932 56.048 0.139 0.000 1.151 296 H CB -2.062 27.755 29.762 0.092 0.000 1.505 296 H HN 0.854 nan 8.280 nan 0.000 0.429 297 E N -0.675 119.662 120.200 0.229 0.000 2.268 297 E HA -0.096 4.254 4.350 0.001 0.000 0.195 297 E C 0.477 177.106 176.600 0.047 0.000 0.995 297 E CA 0.878 57.400 56.400 0.204 0.000 0.836 297 E CB 0.385 30.205 29.700 0.200 0.000 0.763 297 E HN 0.481 nan 8.360 nan 0.000 0.491 298 D N 0.000 120.441 120.400 0.069 0.000 6.856 298 D HA 0.000 4.640 4.640 0.001 0.000 0.175 298 D CA 0.000 54.013 54.000 0.021 0.000 0.868 298 D CB 0.000 40.822 40.800 0.036 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683