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 1yz5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MERASLIQKA KLAEQAERYE DMAAFMKGAV EKGEELSCEE RNLLSVAYKN DATA SEQUENCE VVGGQRAAWR VLSSIEQKSN XXXXXXXGPE VREYREKVET ELQGVCDTVL DATA SEQUENCE GLLDSHLIKE AGDAESRVFY LKMKGDYYRY LAEVATGDDK KRIIDSARSA DATA SEQUENCE YQEAMDISKK EMPPTNPIRL GLALNFSVFH YEIANSPEEA ISLAKTTFDE DATA SEQUENCE AMADLHTLSX XXYKDSTLIM QLLRDNLTLW TAD 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 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.571 32.600 -0.048 0.000 1.302 2 E N 0.298 120.483 120.200 -0.026 0.000 2.351 2 E HA 0.371 4.721 4.350 0.001 0.000 0.255 2 E C 0.515 177.100 176.600 -0.026 0.000 1.188 2 E CA 0.178 56.565 56.400 -0.022 0.000 0.940 2 E CB 0.423 30.110 29.700 -0.021 0.000 1.094 2 E HN 0.773 nan 8.360 nan 0.000 0.474 3 R N -0.535 119.953 120.500 -0.020 0.000 2.241 3 R HA 0.030 4.371 4.340 0.001 0.000 0.224 3 R C 1.811 178.095 176.300 -0.026 0.000 1.101 3 R CA 2.463 58.552 56.100 -0.018 0.000 0.995 3 R CB -0.325 29.967 30.300 -0.013 0.000 0.870 3 R HN 0.535 nan 8.270 nan 0.000 0.463 4 A N -0.985 121.815 122.820 -0.033 0.000 2.044 4 A HA 0.112 4.433 4.320 0.001 0.000 0.213 4 A C 2.069 179.616 177.584 -0.061 0.000 1.169 4 A CA 0.734 52.748 52.037 -0.039 0.000 0.724 4 A CB -0.258 18.723 19.000 -0.032 0.000 0.840 4 A HN 0.377 nan 8.150 nan 0.000 0.463 5 S N -0.277 115.378 115.700 -0.075 0.000 2.395 5 S HA 0.006 4.477 4.470 0.001 0.000 0.225 5 S C 1.884 176.373 174.600 -0.185 0.000 1.027 5 S CA 0.855 58.986 58.200 -0.115 0.000 0.965 5 S CB -0.436 62.701 63.200 -0.105 0.000 0.812 5 S HN 0.507 nan 8.310 nan 0.000 0.482 6 L N 0.729 121.860 121.223 -0.154 0.000 2.013 6 L HA -0.135 4.206 4.340 0.001 0.000 0.212 6 L C 2.532 179.318 176.870 -0.140 0.000 1.073 6 L CA 1.207 55.943 54.840 -0.174 0.000 0.753 6 L CB -0.698 41.350 42.059 -0.018 0.000 0.890 6 L HN 0.276 nan 8.230 nan 0.000 0.432 7 I N -0.658 119.871 120.570 -0.069 0.000 2.394 7 I HA -0.241 3.930 4.170 0.001 0.000 0.251 7 I C 3.038 179.127 176.117 -0.047 0.000 1.136 7 I CA 1.642 62.925 61.300 -0.028 0.000 1.425 7 I CB -0.958 37.035 38.000 -0.013 0.000 1.079 7 I HN 0.576 nan 8.210 nan 0.000 0.425 8 Q N -0.390 119.359 119.800 -0.086 0.000 2.163 8 Q HA -0.142 4.198 4.340 0.001 0.000 0.198 8 Q C 2.201 178.130 176.000 -0.117 0.000 0.954 8 Q CA 1.347 57.101 55.803 -0.081 0.000 0.851 8 Q CB -0.594 28.098 28.738 -0.077 0.000 0.928 8 Q HN 0.689 nan 8.270 nan 0.000 0.459 9 K N 0.191 120.454 120.400 -0.229 0.000 2.032 9 K HA -0.023 4.298 4.320 0.001 0.000 0.209 9 K C 2.553 179.053 176.600 -0.167 0.000 1.048 9 K CA 1.127 57.199 56.287 -0.358 0.000 0.927 9 K CB -0.332 31.654 32.500 -0.856 0.000 0.712 9 K HN 0.481 nan 8.250 nan 0.000 0.441 10 A N 1.761 124.556 122.820 -0.041 0.000 1.927 10 A HA -0.259 4.062 4.320 0.001 0.000 0.220 10 A C 1.972 179.611 177.584 0.092 0.000 1.185 10 A CA 1.776 53.953 52.037 0.234 0.000 0.639 10 A CB -0.409 18.714 19.000 0.205 0.000 0.820 10 A HN 0.217 nan 8.150 nan 0.000 0.451 11 K N -0.825 119.589 120.400 0.024 0.000 2.148 11 K HA -0.014 4.307 4.320 0.001 0.000 0.204 11 K C 1.888 178.482 176.600 -0.011 0.000 1.050 11 K CA 1.150 57.440 56.287 0.006 0.000 0.942 11 K CB -0.290 32.207 32.500 -0.005 0.000 0.724 11 K HN 0.531 nan 8.250 nan 0.000 0.446 12 L N 0.064 121.275 121.223 -0.021 0.000 2.056 12 L HA -0.152 4.189 4.340 0.001 0.000 0.207 12 L C 2.529 179.387 176.870 -0.021 0.000 1.078 12 L CA 1.097 55.921 54.840 -0.026 0.000 0.749 12 L CB -0.511 41.524 42.059 -0.040 0.000 0.901 12 L HN 0.160 nan 8.230 nan 0.000 0.433 13 A N 0.205 123.039 122.820 0.024 0.000 1.908 13 A HA -0.301 4.020 4.320 0.001 0.000 0.218 13 A C 2.220 179.704 177.584 -0.166 0.000 1.181 13 A CA 2.092 54.125 52.037 -0.007 0.000 0.627 13 A CB -0.627 18.440 19.000 0.112 0.000 0.818 13 A HN 0.524 nan 8.150 nan 0.000 0.445 14 E N -0.291 119.825 120.200 -0.141 0.000 2.049 14 E HA -0.309 4.041 4.350 0.001 0.000 0.198 14 E C 2.122 178.604 176.600 -0.197 0.000 1.007 14 E CA 1.780 58.050 56.400 -0.217 0.000 0.809 14 E CB -0.313 29.360 29.700 -0.044 0.000 0.749 14 E HN 0.725 nan 8.360 nan 0.000 0.450 15 Q N -0.460 119.283 119.800 -0.095 0.000 2.181 15 Q HA -0.137 4.204 4.340 0.001 0.000 0.205 15 Q C 1.976 177.927 176.000 -0.081 0.000 0.980 15 Q CA 1.446 57.212 55.803 -0.063 0.000 0.862 15 Q CB -0.142 28.575 28.738 -0.035 0.000 0.905 15 Q HN 0.445 nan 8.270 nan 0.000 0.429 16 A N 0.334 123.089 122.820 -0.109 0.000 2.238 16 A HA -0.045 4.276 4.320 0.001 0.000 0.208 16 A C 0.111 177.611 177.584 -0.141 0.000 1.177 16 A CA 0.256 52.237 52.037 -0.094 0.000 0.804 16 A CB -0.060 18.900 19.000 -0.067 0.000 0.823 16 A HN 0.421 nan 8.150 nan 0.000 0.482 17 E N -0.518 119.511 120.200 -0.286 0.000 2.328 17 E HA -0.185 4.165 4.350 0.001 0.000 0.233 17 E C -0.611 175.788 176.600 -0.335 0.000 1.219 17 E CA 0.156 56.284 56.400 -0.454 0.000 0.717 17 E CB -0.745 28.947 29.700 -0.014 0.000 1.210 17 E HN 0.402 nan 8.360 nan 0.000 0.381 18 R N 0.558 120.847 120.500 -0.352 0.000 3.436 18 R HA 0.126 4.467 4.340 0.001 0.000 0.247 18 R C 0.194 176.372 176.300 -0.203 0.000 1.434 18 R CA -0.138 55.857 56.100 -0.176 0.000 1.543 18 R CB -0.271 29.972 30.300 -0.095 0.000 1.289 18 R HN 0.290 nan 8.270 nan 0.000 0.664 19 Y N 0.853 121.127 120.300 -0.043 0.000 2.373 19 Y HA -0.174 4.376 4.550 0.001 0.000 0.293 19 Y C 2.045 177.862 175.900 -0.139 0.000 1.129 19 Y CA 1.353 59.411 58.100 -0.069 0.000 1.226 19 Y CB 0.253 38.687 38.460 -0.044 0.000 1.000 19 Y HN 0.452 nan 8.280 nan 0.000 0.549 20 E N -0.512 119.685 120.200 -0.005 0.000 2.107 20 E HA -0.157 4.194 4.350 0.001 0.000 0.191 20 E C 1.151 177.609 176.600 -0.236 0.000 0.982 20 E CA 1.279 57.610 56.400 -0.115 0.000 0.809 20 E CB -0.303 29.354 29.700 -0.072 0.000 0.756 20 E HN 0.321 nan 8.360 nan 0.000 0.459 21 D N 1.260 121.507 120.400 -0.254 0.000 2.104 21 D HA -0.198 4.443 4.640 0.001 0.000 0.194 21 D C 1.963 177.857 176.300 -0.676 0.000 0.994 21 D CA 1.257 54.957 54.000 -0.500 0.000 0.830 21 D CB -0.310 40.312 40.800 -0.296 0.000 0.959 21 D HN 0.179 nan 8.370 nan 0.000 0.452 22 M N 0.512 119.947 119.600 -0.275 0.000 2.082 22 M HA -0.230 4.251 4.480 0.001 0.000 0.258 22 M C 2.038 178.238 176.300 -0.166 0.000 1.069 22 M CA 1.988 57.233 55.300 -0.093 0.000 1.102 22 M CB 0.025 32.601 32.600 -0.040 0.000 1.336 22 M HN 0.027 nan 8.290 nan 0.000 0.404 23 A N 0.100 122.737 122.820 -0.307 0.000 1.902 23 A HA -0.063 4.257 4.320 0.001 0.000 0.217 23 A C 2.297 179.691 177.584 -0.316 0.000 1.181 23 A CA 1.918 53.642 52.037 -0.522 0.000 0.623 23 A CB -1.176 17.236 19.000 -0.980 0.000 0.818 23 A HN 0.681 nan 8.150 nan 0.000 0.443 24 A N -0.672 121.932 122.820 -0.361 0.000 1.883 24 A HA -0.067 4.254 4.320 0.001 0.000 0.217 24 A C 2.049 179.533 177.584 -0.167 0.000 1.186 24 A CA 1.548 53.406 52.037 -0.298 0.000 0.624 24 A CB -0.877 17.849 19.000 -0.458 0.000 0.822 24 A HN 0.557 nan 8.150 nan 0.000 0.444 25 F N -1.080 118.853 119.950 -0.029 0.000 2.146 25 F HA -0.183 4.345 4.527 0.002 0.000 0.298 25 F C 2.614 178.410 175.800 -0.006 0.000 1.096 25 F CA 0.779 58.768 58.000 -0.019 0.000 1.275 25 F CB -0.372 38.613 39.000 -0.025 0.000 1.008 25 F HN 0.088 nan 8.300 nan 0.000 0.480 26 M N 0.655 120.352 119.600 0.161 0.000 2.159 26 M HA -0.184 4.297 4.480 0.001 0.000 0.263 26 M C 2.115 178.486 176.300 0.119 0.000 1.063 26 M CA 1.484 56.863 55.300 0.132 0.000 1.110 26 M CB -1.116 31.564 32.600 0.133 0.000 1.374 26 M HN 0.127 nan 8.290 nan 0.000 0.411 27 K N -0.167 120.307 120.400 0.124 0.000 2.097 27 K HA -0.087 4.233 4.320 0.001 0.000 0.205 27 K C 1.972 178.580 176.600 0.014 0.000 1.050 27 K CA 1.488 57.832 56.287 0.094 0.000 0.938 27 K CB -0.272 32.309 32.500 0.135 0.000 0.718 27 K HN 0.357 nan 8.250 nan 0.000 0.442 28 G N 0.420 109.246 108.800 0.043 0.000 2.408 28 G HA2 -0.215 3.746 3.960 0.001 0.000 0.217 28 G HA3 -0.215 3.746 3.960 0.001 0.000 0.217 28 G C 1.553 176.451 174.900 -0.003 0.000 1.150 28 G CA 0.793 45.910 45.100 0.027 0.000 0.776 28 G HN 0.417 nan 8.290 nan 0.000 0.542 29 A N 0.168 123.001 122.820 0.022 0.000 1.930 29 A HA 0.116 4.437 4.320 0.001 0.000 0.217 29 A C 2.547 180.103 177.584 -0.048 0.000 1.175 29 A CA 1.641 53.678 52.037 0.001 0.000 0.627 29 A CB -0.553 18.464 19.000 0.028 0.000 0.815 29 A HN 0.235 nan 8.150 nan 0.000 0.443 30 V N 0.098 119.967 119.914 -0.075 0.000 2.515 30 V HA -0.218 3.903 4.120 0.001 0.000 0.250 30 V C 2.117 177.982 176.094 -0.383 0.000 1.058 30 V CA 2.130 64.332 62.300 -0.164 0.000 1.064 30 V CB -0.708 31.027 31.823 -0.146 0.000 0.675 30 V HN 0.637 nan 8.190 nan 0.000 0.461 31 E N -0.543 119.434 120.200 -0.371 0.000 2.511 31 E HA -0.041 4.310 4.350 0.001 0.000 0.196 31 E C 1.577 178.069 176.600 -0.180 0.000 1.066 31 E CA 0.031 56.160 56.400 -0.452 0.000 0.871 31 E CB 0.082 29.635 29.700 -0.245 0.000 0.863 31 E HN 0.416 nan 8.360 nan 0.000 0.520 32 K N -0.184 120.148 120.400 -0.113 0.000 2.522 32 K HA 0.029 4.350 4.320 0.001 0.000 0.194 32 K C 1.051 177.639 176.600 -0.020 0.000 1.026 32 K CA 0.633 56.894 56.287 -0.043 0.000 1.119 32 K CB 0.493 32.977 32.500 -0.027 0.000 0.856 32 K HN 0.280 nan 8.250 nan 0.000 0.513 33 G N 2.319 111.103 108.800 -0.026 0.000 2.189 33 G HA2 -0.338 3.623 3.960 0.001 0.000 0.267 33 G HA3 -0.338 3.623 3.960 0.001 0.000 0.267 33 G C 0.056 174.988 174.900 0.053 0.000 0.975 33 G CA 0.925 46.071 45.100 0.077 0.000 0.644 33 G HN 0.532 nan 8.290 nan 0.000 0.537 34 E N 0.798 121.009 120.200 0.019 0.000 2.214 34 E HA 0.500 4.851 4.350 0.001 0.000 0.274 34 E C 0.101 176.715 176.600 0.023 0.000 0.977 34 E CA -0.829 55.583 56.400 0.020 0.000 0.827 34 E CB 0.753 30.459 29.700 0.010 0.000 1.130 34 E HN 0.333 nan 8.360 nan 0.000 0.394 35 E N 2.487 122.706 120.200 0.032 0.000 2.442 35 E HA 0.002 4.353 4.350 0.001 0.000 0.262 35 E C -0.193 176.433 176.600 0.044 0.000 1.004 35 E CA 0.242 56.671 56.400 0.049 0.000 0.928 35 E CB 0.646 30.377 29.700 0.050 0.000 0.937 35 E HN 0.461 nan 8.360 nan 0.000 0.446 36 L N 2.627 123.894 121.223 0.073 0.000 2.331 36 L HA 0.046 4.387 4.340 0.001 0.000 0.278 36 L C 1.120 177.992 176.870 0.004 0.000 1.106 36 L CA -0.267 54.602 54.840 0.048 0.000 0.824 36 L CB 0.904 43.017 42.059 0.089 0.000 1.142 36 L HN 0.583 nan 8.230 nan 0.000 0.443 37 S N 1.662 117.352 115.700 -0.016 0.000 2.587 37 S HA -0.077 4.393 4.470 0.001 0.000 0.260 37 S C 1.287 175.835 174.600 -0.087 0.000 1.353 37 S CA -0.261 57.916 58.200 -0.039 0.000 0.995 37 S CB 0.965 64.148 63.200 -0.028 0.000 0.912 37 S HN 0.873 nan 8.310 nan 0.000 0.568 38 C N 1.649 120.889 119.300 -0.099 0.000 2.429 38 C HA -0.050 4.411 4.460 0.001 0.000 0.277 38 C C 2.629 177.536 174.990 -0.138 0.000 1.262 38 C CA 1.530 60.457 59.018 -0.151 0.000 1.733 38 C CB -2.062 25.615 27.740 -0.104 0.000 2.010 38 C HN 1.071 nan 8.230 nan 0.000 0.483 39 E N 0.457 120.614 120.200 -0.072 0.000 2.158 39 E HA -0.152 4.199 4.350 0.001 0.000 0.191 39 E C 1.783 178.367 176.600 -0.026 0.000 0.982 39 E CA 1.283 57.660 56.400 -0.038 0.000 0.823 39 E CB -0.515 29.177 29.700 -0.014 0.000 0.766 39 E HN 0.724 nan 8.360 nan 0.000 0.468 40 E N 0.938 121.119 120.200 -0.032 0.000 2.072 40 E HA -0.130 4.221 4.350 0.001 0.000 0.191 40 E C 2.199 178.794 176.600 -0.008 0.000 0.985 40 E CA 0.648 57.045 56.400 -0.004 0.000 0.801 40 E CB -0.106 29.594 29.700 0.000 0.000 0.750 40 E HN 0.183 nan 8.360 nan 0.000 0.452 41 R N 0.769 121.204 120.500 -0.108 0.000 2.117 41 R HA -0.148 4.193 4.340 0.001 0.000 0.243 41 R C 1.790 178.008 176.300 -0.137 0.000 1.143 41 R CA 1.343 57.287 56.100 -0.260 0.000 0.968 41 R CB -0.023 29.831 30.300 -0.743 0.000 0.863 41 R HN 0.134 nan 8.270 nan 0.000 0.444 42 N N 0.336 118.998 118.700 -0.064 0.000 2.270 42 N HA -0.081 4.660 4.740 0.001 0.000 0.181 42 N C 1.783 177.389 175.510 0.161 0.000 1.016 42 N CA 0.777 53.898 53.050 0.118 0.000 0.870 42 N CB -0.059 38.477 38.487 0.083 0.000 0.979 42 N HN 0.231 nan 8.380 nan 0.000 0.431 43 L N 0.147 121.439 121.223 0.115 0.000 2.027 43 L HA -0.129 4.212 4.340 0.001 0.000 0.206 43 L C 2.246 179.223 176.870 0.178 0.000 1.074 43 L CA 0.652 55.571 54.840 0.132 0.000 0.745 43 L CB -0.506 41.610 42.059 0.095 0.000 0.898 43 L HN 0.119 nan 8.230 nan 0.000 0.433 44 L N -0.419 120.925 121.223 0.202 0.000 2.012 44 L HA -0.254 4.087 4.340 0.001 0.000 0.210 44 L C 2.795 179.891 176.870 0.377 0.000 1.073 44 L CA 2.129 57.140 54.840 0.285 0.000 0.748 44 L CB -0.600 41.632 42.059 0.288 0.000 0.891 44 L HN 0.209 nan 8.230 nan 0.000 0.431 45 S N -1.566 114.374 115.700 0.399 0.000 2.368 45 S HA -0.153 4.318 4.470 0.001 0.000 0.225 45 S C 1.949 176.749 174.600 0.334 0.000 1.030 45 S CA 1.529 59.980 58.200 0.417 0.000 0.999 45 S CB -0.414 63.076 63.200 0.484 0.000 0.844 45 S HN 0.311 nan 8.310 nan 0.000 0.459 46 V N 2.170 122.245 119.914 0.269 0.000 2.358 46 V HA -0.088 4.033 4.120 0.001 0.000 0.246 46 V C 2.860 179.081 176.094 0.212 0.000 1.047 46 V CA 1.605 64.035 62.300 0.216 0.000 1.035 46 V CB -1.424 30.529 31.823 0.215 0.000 0.658 46 V HN 0.615 nan 8.190 nan 0.000 0.452 47 A N -0.575 122.369 122.820 0.207 0.000 1.849 47 A HA -0.279 4.042 4.320 0.001 0.000 0.217 47 A C 2.071 179.661 177.584 0.011 0.000 1.202 47 A CA 2.383 54.481 52.037 0.101 0.000 0.629 47 A CB -0.945 18.008 19.000 -0.078 0.000 0.834 47 A HN 0.562 nan 8.150 nan 0.000 0.447 48 Y N -0.465 119.942 120.300 0.177 0.000 2.314 48 Y HA -0.073 4.478 4.550 0.001 0.000 0.293 48 Y C 2.354 178.414 175.900 0.267 0.000 1.129 48 Y CA 1.619 59.844 58.100 0.208 0.000 1.201 48 Y CB -0.173 38.388 38.460 0.169 0.000 0.999 48 Y HN 0.330 nan 8.280 nan 0.000 0.541 49 K N 0.671 121.298 120.400 0.378 0.000 2.103 49 K HA -0.152 4.169 4.320 0.001 0.000 0.207 49 K C 1.523 178.131 176.600 0.014 0.000 1.048 49 K CA 1.692 58.107 56.287 0.213 0.000 0.930 49 K CB -0.238 32.365 32.500 0.172 0.000 0.716 49 K HN 0.224 nan 8.250 nan 0.000 0.444 50 N N -0.454 118.205 118.700 -0.068 0.000 2.251 50 N HA -0.073 4.668 4.740 0.001 0.000 0.181 50 N C 1.678 177.098 175.510 -0.150 0.000 1.019 50 N CA 1.122 54.008 53.050 -0.273 0.000 0.862 50 N CB 0.054 38.063 38.487 -0.797 0.000 0.992 50 N HN -0.013 nan 8.380 nan 0.000 0.429 51 V N 1.366 121.260 119.914 -0.033 0.000 2.237 51 V HA -0.175 3.946 4.120 0.001 0.000 0.245 51 V C 2.498 178.601 176.094 0.015 0.000 1.046 51 V CA 1.325 63.633 62.300 0.014 0.000 1.007 51 V CB -0.497 31.349 31.823 0.037 0.000 0.638 51 V HN 0.028 nan 8.190 nan 0.000 0.445 52 V N 0.689 120.636 119.914 0.055 0.000 2.407 52 V HA -0.195 3.926 4.120 0.001 0.000 0.248 52 V C 2.609 178.600 176.094 -0.172 0.000 1.055 52 V CA 2.094 64.375 62.300 -0.032 0.000 1.049 52 V CB -1.402 30.418 31.823 -0.005 0.000 0.662 52 V HN 0.647 nan 8.190 nan 0.000 0.455 53 G N 0.251 108.938 108.800 -0.189 0.000 2.529 53 G HA2 -0.259 3.702 3.960 0.001 0.000 0.219 53 G HA3 -0.259 3.702 3.960 0.001 0.000 0.219 53 G C 1.642 176.469 174.900 -0.121 0.000 1.177 53 G CA 1.119 46.101 45.100 -0.196 0.000 0.773 53 G HN 0.592 nan 8.290 nan 0.000 0.573 54 G N -0.035 108.714 108.800 -0.084 0.000 2.422 54 G HA2 -0.167 3.794 3.960 0.001 0.000 0.218 54 G HA3 -0.167 3.794 3.960 0.001 0.000 0.218 54 G C 1.838 176.728 174.900 -0.017 0.000 1.146 54 G CA 1.141 46.217 45.100 -0.040 0.000 0.769 54 G HN 0.537 nan 8.290 nan 0.000 0.547 55 Q N -0.287 119.498 119.800 -0.024 0.000 2.119 55 Q HA 0.008 4.349 4.340 0.001 0.000 0.201 55 Q C 2.799 178.811 176.000 0.020 0.000 0.972 55 Q CA 0.794 56.597 55.803 -0.001 0.000 0.847 55 Q CB -0.079 28.655 28.738 -0.008 0.000 0.903 55 Q HN 0.410 nan 8.270 nan 0.000 0.433 56 R N 0.138 120.609 120.500 -0.049 0.000 2.073 56 R HA -0.034 4.306 4.340 0.001 0.000 0.229 56 R C 2.254 178.603 176.300 0.081 0.000 1.120 56 R CA 1.123 57.202 56.100 -0.034 0.000 0.967 56 R CB -0.266 29.919 30.300 -0.193 0.000 0.862 56 R HN 0.172 nan 8.270 nan 0.000 0.436 57 A N 1.160 123.999 122.820 0.031 0.000 1.969 57 A HA -0.036 4.284 4.320 0.001 0.000 0.218 57 A C 2.318 179.944 177.584 0.071 0.000 1.169 57 A CA 1.465 53.532 52.037 0.050 0.000 0.635 57 A CB -0.482 18.526 19.000 0.014 0.000 0.810 57 A HN 0.379 nan 8.150 nan 0.000 0.445 58 A N -1.265 121.596 122.820 0.068 0.000 1.858 58 A HA -0.170 4.151 4.320 0.001 0.000 0.216 58 A C 2.016 179.639 177.584 0.065 0.000 1.190 58 A CA 1.509 53.579 52.037 0.055 0.000 0.617 58 A CB -1.023 17.997 19.000 0.033 0.000 0.827 58 A HN 0.822 nan 8.150 nan 0.000 0.443 59 W N 0.695 121.952 121.300 -0.071 0.000 2.335 59 W HA -0.204 4.457 4.660 0.001 0.000 0.311 59 W C 2.475 178.972 176.519 -0.036 0.000 1.213 59 W CA 2.148 59.453 57.345 -0.066 0.000 1.274 59 W CB -0.117 29.306 29.460 -0.061 0.000 1.148 59 W HN 0.242 nan 8.180 nan 0.000 0.498 60 R N -0.508 120.180 120.500 0.313 0.000 2.083 60 R HA -0.198 4.142 4.340 0.001 0.000 0.237 60 R C 1.970 178.239 176.300 -0.053 0.000 1.137 60 R CA 2.081 58.280 56.100 0.166 0.000 0.951 60 R CB -1.155 29.259 30.300 0.190 0.000 0.851 60 R HN 0.179 nan 8.270 nan 0.000 0.434 61 V N 1.518 121.415 119.914 -0.029 0.000 2.343 61 V HA -0.215 3.906 4.120 0.001 0.000 0.247 61 V C 2.283 178.315 176.094 -0.105 0.000 1.051 61 V CA 1.615 63.887 62.300 -0.047 0.000 1.036 61 V CB -0.368 31.452 31.823 -0.005 0.000 0.654 61 V HN 0.297 nan 8.190 nan 0.000 0.451 62 L N -0.701 120.427 121.223 -0.159 0.000 2.201 62 L HA -0.110 4.231 4.340 0.001 0.000 0.212 62 L C 2.579 179.262 176.870 -0.311 0.000 1.105 62 L CA 1.376 56.102 54.840 -0.191 0.000 0.775 62 L CB -0.501 41.436 42.059 -0.203 0.000 0.913 62 L HN 0.283 nan 8.230 nan 0.000 0.440 63 S N -1.160 114.233 115.700 -0.513 0.000 2.395 63 S HA -0.126 4.345 4.470 0.001 0.000 0.225 63 S C 2.252 176.682 174.600 -0.283 0.000 1.027 63 S CA 1.165 59.028 58.200 -0.561 0.000 0.965 63 S CB 0.052 62.636 63.200 -1.027 0.000 0.812 63 S HN 0.308 nan 8.310 nan 0.000 0.482 64 S N 1.123 116.701 115.700 -0.204 0.000 2.359 64 S HA 0.017 4.488 4.470 0.001 0.000 0.222 64 S C 0.875 175.422 174.600 -0.090 0.000 1.038 64 S CA 1.003 59.139 58.200 -0.106 0.000 1.051 64 S CB -0.360 62.800 63.200 -0.067 0.000 0.944 64 S HN 0.494 nan 8.310 nan 0.000 0.433 65 I N 1.504 122.021 120.570 -0.088 0.000 2.397 65 I HA 0.113 4.284 4.170 0.001 0.000 0.291 65 I C 1.068 177.140 176.117 -0.075 0.000 1.125 65 I CA 0.481 61.743 61.300 -0.062 0.000 1.961 65 I CB -0.325 37.650 38.000 -0.041 0.000 1.508 65 I HN 0.469 nan 8.210 nan 0.000 0.886 66 E N 1.929 122.081 120.200 -0.079 0.000 2.241 66 E HA -0.152 4.199 4.350 0.001 0.000 0.264 66 E C 1.427 177.991 176.600 -0.061 0.000 1.091 66 E CA 0.178 56.533 56.400 -0.076 0.000 1.872 66 E CB -0.380 29.251 29.700 -0.116 0.000 3.264 66 E HN 0.569 nan 8.360 nan 0.000 1.030 67 Q N 1.564 121.322 119.800 -0.070 0.000 2.376 67 Q HA -0.110 4.231 4.340 0.001 0.000 0.211 67 Q C 0.694 176.675 176.000 -0.032 0.000 0.986 67 Q CA 1.266 57.041 55.803 -0.046 0.000 0.886 67 Q CB -0.115 28.596 28.738 -0.045 0.000 0.927 67 Q HN -0.113 nan 8.270 nan 0.000 0.457 68 K N 0.954 121.333 120.400 -0.034 0.000 2.578 68 K HA 0.174 4.495 4.320 0.001 0.000 0.250 68 K C -1.180 175.404 176.600 -0.027 0.000 0.955 68 K CA -0.476 55.796 56.287 -0.025 0.000 0.825 68 K CB 1.737 34.225 32.500 -0.021 0.000 1.151 68 K HN 0.094 nan 8.250 nan 0.000 0.432 69 S N 3.796 119.482 115.700 -0.022 0.000 4.285 69 S HA -0.245 4.226 4.470 0.001 0.000 0.181 69 S C -0.231 174.359 174.600 -0.016 0.000 0.439 69 S CA 1.479 59.668 58.200 -0.018 0.000 1.314 69 S CB -1.504 61.685 63.200 -0.018 0.000 1.972 69 S HN 0.948 nan 8.310 nan 0.000 0.313 79 P HA 0.130 nan 4.420 nan 0.000 0.240 79 P C 0.878 178.188 177.300 0.016 0.000 1.190 79 P CA 0.566 63.671 63.100 0.009 0.000 0.781 79 P CB 0.514 32.220 31.700 0.011 0.000 0.931 80 E N 0.366 120.574 120.200 0.013 0.000 2.160 80 E HA -0.125 4.225 4.350 0.001 0.000 0.195 80 E C 2.069 178.697 176.600 0.047 0.000 0.991 80 E CA 1.036 57.448 56.400 0.019 0.000 0.810 80 E CB -1.089 28.607 29.700 -0.007 0.000 0.742 80 E HN 0.062 nan 8.360 nan 0.000 0.466 81 V N 1.065 120.998 119.914 0.033 0.000 2.237 81 V HA -0.290 3.831 4.120 0.001 0.000 0.245 81 V C 2.489 178.606 176.094 0.040 0.000 1.046 81 V CA 2.161 64.486 62.300 0.042 0.000 1.007 81 V CB -0.542 31.283 31.823 0.003 0.000 0.638 81 V HN 0.255 nan 8.190 nan 0.000 0.445 82 R N 0.108 120.618 120.500 0.017 0.000 2.103 82 R HA -0.244 4.097 4.340 0.001 0.000 0.242 82 R C 2.214 178.537 176.300 0.037 0.000 1.142 82 R CA 2.300 58.407 56.100 0.011 0.000 0.960 82 R CB -0.258 30.049 30.300 0.012 0.000 0.858 82 R HN 0.656 nan 8.270 nan 0.000 0.439 83 E N -0.727 119.509 120.200 0.061 0.000 2.051 83 E HA -0.230 4.121 4.350 0.001 0.000 0.192 83 E C 1.801 178.479 176.600 0.130 0.000 0.991 83 E CA 1.479 57.928 56.400 0.082 0.000 0.799 83 E CB -0.290 29.456 29.700 0.077 0.000 0.748 83 E HN 0.352 nan 8.360 nan 0.000 0.449 84 Y N 1.717 122.017 120.300 0.000 0.000 2.242 84 Y HA -0.144 4.407 4.550 0.002 0.000 0.291 84 Y C 2.333 178.239 175.900 0.009 0.000 1.137 84 Y CA 1.482 59.584 58.100 0.004 0.000 1.181 84 Y CB -0.087 38.369 38.460 -0.008 0.000 0.989 84 Y HN -0.160 nan 8.280 nan 0.000 0.527 85 R N 0.448 120.915 120.500 -0.055 0.000 2.091 85 R HA -0.221 4.120 4.340 0.001 0.000 0.238 85 R C 2.035 178.325 176.300 -0.017 0.000 1.136 85 R CA 2.197 58.214 56.100 -0.138 0.000 0.959 85 R CB -0.293 29.905 30.300 -0.169 0.000 0.856 85 R HN 0.444 nan 8.270 nan 0.000 0.437 86 E N 0.094 120.310 120.200 0.025 0.000 2.077 86 E HA -0.230 4.121 4.350 0.001 0.000 0.193 86 E C 1.940 178.568 176.600 0.046 0.000 0.989 86 E CA 1.524 57.962 56.400 0.064 0.000 0.800 86 E CB 0.019 29.755 29.700 0.059 0.000 0.746 86 E HN 0.179 nan 8.360 nan 0.000 0.452 87 K N 0.543 120.953 120.400 0.018 0.000 2.063 87 K HA -0.151 4.170 4.320 0.001 0.000 0.208 87 K C 1.825 178.408 176.600 -0.028 0.000 1.048 87 K CA 1.214 57.507 56.287 0.010 0.000 0.928 87 K CB -0.204 32.326 32.500 0.051 0.000 0.713 87 K HN -0.041 nan 8.250 nan 0.000 0.442 88 V N 1.206 121.058 119.914 -0.103 0.000 2.323 88 V HA -0.161 3.960 4.120 0.001 0.000 0.244 88 V C 2.174 178.311 176.094 0.071 0.000 1.041 88 V CA 1.844 64.104 62.300 -0.066 0.000 1.025 88 V CB -0.444 31.278 31.823 -0.168 0.000 0.656 88 V HN 0.403 nan 8.190 nan 0.000 0.451 89 E N 0.126 120.437 120.200 0.185 0.000 2.086 89 E HA -0.274 4.077 4.350 0.001 0.000 0.200 89 E C 2.257 178.885 176.600 0.046 0.000 1.012 89 E CA 2.232 58.717 56.400 0.142 0.000 0.812 89 E CB -0.236 29.589 29.700 0.208 0.000 0.743 89 E HN 0.626 nan 8.360 nan 0.000 0.453 90 T N 0.544 115.128 114.554 0.050 0.000 2.737 90 T HA -0.124 4.227 4.350 0.001 0.000 0.265 90 T C 1.676 176.392 174.700 0.026 0.000 1.038 90 T CA 0.959 63.079 62.100 0.034 0.000 1.144 90 T CB -0.191 68.699 68.868 0.037 0.000 0.866 90 T HN 0.209 nan 8.240 nan 0.000 0.434 91 E N 0.462 120.677 120.200 0.026 0.000 2.070 91 E HA -0.155 4.195 4.350 0.001 0.000 0.197 91 E C 2.155 178.773 176.600 0.029 0.000 1.004 91 E CA 1.030 57.446 56.400 0.027 0.000 0.805 91 E CB -0.256 29.457 29.700 0.022 0.000 0.744 91 E HN 0.231 nan 8.360 nan 0.000 0.451 92 L N 1.317 122.551 121.223 0.018 0.000 1.994 92 L HA -0.247 4.094 4.340 0.001 0.000 0.208 92 L C 2.202 179.083 176.870 0.020 0.000 1.071 92 L CA 1.849 56.694 54.840 0.009 0.000 0.745 92 L CB -0.365 41.666 42.059 -0.047 0.000 0.892 92 L HN 0.065 nan 8.230 nan 0.000 0.431 93 Q N -0.574 119.227 119.800 0.001 0.000 2.084 93 Q HA -0.140 4.201 4.340 0.001 0.000 0.202 93 Q C 2.147 178.154 176.000 0.012 0.000 0.978 93 Q CA 1.367 57.172 55.803 0.004 0.000 0.844 93 Q CB -0.723 28.014 28.738 -0.002 0.000 0.898 93 Q HN 0.721 nan 8.270 nan 0.000 0.426 94 G N 0.606 109.417 108.800 0.018 0.000 2.574 94 G HA2 -0.313 3.648 3.960 0.001 0.000 0.220 94 G HA3 -0.313 3.648 3.960 0.001 0.000 0.220 94 G C 1.494 176.409 174.900 0.025 0.000 1.173 94 G CA 1.407 46.519 45.100 0.019 0.000 0.772 94 G HN 0.269 nan 8.290 nan 0.000 0.585 95 V N 0.113 120.061 119.914 0.057 0.000 2.379 95 V HA -0.170 3.950 4.120 0.001 0.000 0.245 95 V C 3.066 179.189 176.094 0.050 0.000 1.044 95 V CA 1.691 64.050 62.300 0.099 0.000 1.036 95 V CB -0.536 31.393 31.823 0.178 0.000 0.664 95 V HN 0.540 nan 8.190 nan 0.000 0.453 96 C N 0.170 119.521 119.300 0.086 0.000 2.432 96 C HA -0.150 4.311 4.460 0.001 0.000 0.277 96 C C 2.557 177.478 174.990 -0.114 0.000 1.249 96 C CA 0.787 59.853 59.018 0.080 0.000 1.725 96 C CB -1.042 26.770 27.740 0.121 0.000 2.028 96 C HN 0.587 nan 8.230 nan 0.000 0.477 97 D N 0.590 120.934 120.400 -0.093 0.000 2.133 97 D HA -0.126 4.515 4.640 0.001 0.000 0.195 97 D C 2.146 178.356 176.300 -0.150 0.000 0.997 97 D CA 1.807 55.734 54.000 -0.122 0.000 0.840 97 D CB -0.691 40.071 40.800 -0.064 0.000 0.947 97 D HN 0.455 nan 8.370 nan 0.000 0.452 98 T N 0.486 114.957 114.554 -0.138 0.000 2.777 98 T HA -0.077 4.274 4.350 0.001 0.000 0.266 98 T C 2.265 176.782 174.700 -0.305 0.000 1.040 98 T CA 0.713 62.718 62.100 -0.158 0.000 1.141 98 T CB -0.211 68.610 68.868 -0.078 0.000 0.868 98 T HN -0.011 nan 8.240 nan 0.000 0.444 99 V N 1.520 121.136 119.914 -0.497 0.000 2.307 99 V HA -0.071 4.050 4.120 0.001 0.000 0.245 99 V C 2.495 178.304 176.094 -0.475 0.000 1.045 99 V CA 1.324 63.196 62.300 -0.713 0.000 1.024 99 V CB -0.698 30.417 31.823 -1.179 0.000 0.651 99 V HN 0.430 nan 8.190 nan 0.000 0.449 100 L N 0.567 121.548 121.223 -0.403 0.000 2.079 100 L HA -0.123 4.218 4.340 0.001 0.000 0.210 100 L C 2.608 179.342 176.870 -0.228 0.000 1.081 100 L CA 1.792 56.432 54.840 -0.334 0.000 0.752 100 L CB -1.109 40.708 42.059 -0.404 0.000 0.896 100 L HN 0.492 nan 8.230 nan 0.000 0.433 101 G N -0.359 108.327 108.800 -0.190 0.000 2.422 101 G HA2 -0.217 3.744 3.960 0.001 0.000 0.218 101 G HA3 -0.217 3.744 3.960 0.001 0.000 0.218 101 G C 1.539 176.378 174.900 -0.101 0.000 1.140 101 G CA 0.252 45.278 45.100 -0.124 0.000 0.775 101 G HN 0.140 nan 8.290 nan 0.000 0.545 102 L N 0.314 121.460 121.223 -0.127 0.000 2.072 102 L HA 0.252 4.593 4.340 0.001 0.000 0.205 102 L C 2.765 179.571 176.870 -0.105 0.000 1.079 102 L CA 1.026 55.828 54.840 -0.062 0.000 0.752 102 L CB -0.470 41.500 42.059 -0.148 0.000 0.906 102 L HN 0.163 nan 8.230 nan 0.000 0.436 103 L N -0.922 120.185 121.223 -0.194 0.000 2.017 103 L HA -0.237 4.104 4.340 0.001 0.000 0.208 103 L C 2.189 178.956 176.870 -0.172 0.000 1.073 103 L CA 1.716 56.424 54.840 -0.220 0.000 0.745 103 L CB -0.554 41.388 42.059 -0.196 0.000 0.894 103 L HN 0.285 nan 8.230 nan 0.000 0.432 104 D N -0.620 119.697 120.400 -0.139 0.000 2.144 104 D HA -0.167 4.474 4.640 0.001 0.000 0.200 104 D C 2.203 178.420 176.300 -0.138 0.000 0.978 104 D CA 1.398 55.329 54.000 -0.114 0.000 0.833 104 D CB 0.220 40.964 40.800 -0.093 0.000 0.961 104 D HN 0.280 nan 8.370 nan 0.000 0.470 105 S N -2.268 113.328 115.700 -0.173 0.000 2.497 105 S HA 0.039 4.510 4.470 0.001 0.000 0.218 105 S C 1.384 175.688 174.600 -0.494 0.000 1.023 105 S CA 0.099 58.109 58.200 -0.317 0.000 0.913 105 S CB -0.044 62.942 63.200 -0.357 0.000 0.800 105 S HN 0.364 nan 8.310 nan 0.000 0.505 106 H N -0.428 118.565 119.070 -0.128 0.000 3.400 106 H HA 0.391 4.948 4.556 0.001 0.000 0.251 106 H C 1.265 176.479 175.328 -0.189 0.000 1.040 106 H CA 0.572 56.544 56.048 -0.128 0.000 1.175 106 H CB 0.672 30.369 29.762 -0.109 0.000 1.487 106 H HN 0.263 nan 8.280 nan 0.000 0.505 107 L N 0.023 121.124 121.223 -0.202 0.000 2.453 107 L HA 0.200 4.541 4.340 0.001 0.000 0.190 107 L C 2.556 179.169 176.870 -0.428 0.000 1.093 107 L CA 0.297 54.811 54.840 -0.543 0.000 0.834 107 L CB -0.877 40.529 42.059 -1.090 0.000 1.090 107 L HN 0.154 nan 8.230 nan 0.000 0.489 108 I N -0.260 120.143 120.570 -0.278 0.000 2.118 108 I HA -0.221 3.950 4.170 0.001 0.000 0.241 108 I C 1.299 177.447 176.117 0.052 0.000 1.070 108 I CA 1.626 62.895 61.300 -0.052 0.000 1.327 108 I CB 0.063 38.043 38.000 -0.033 0.000 1.034 108 I HN 0.153 nan 8.210 nan 0.000 0.405 109 K N 0.904 121.307 120.400 0.005 0.000 3.207 109 K HA 0.177 4.498 4.320 0.001 0.000 0.166 109 K C -0.814 175.792 176.600 0.010 0.000 1.079 109 K CA -0.267 56.037 56.287 0.029 0.000 0.818 109 K CB 0.549 33.063 32.500 0.023 0.000 0.967 109 K HN 0.394 nan 8.250 nan 0.000 0.594 110 E N 0.234 120.443 120.200 0.013 0.000 2.341 110 E HA 0.538 4.889 4.350 0.001 0.000 0.279 110 E C -0.036 176.596 176.600 0.053 0.000 1.395 110 E CA -0.426 55.987 56.400 0.022 0.000 1.648 110 E CB 1.025 30.734 29.700 0.015 0.000 1.524 110 E HN 0.344 nan 8.360 nan 0.000 0.462 111 A N 0.188 123.044 122.820 0.060 0.000 2.475 111 A HA 0.729 5.050 4.320 0.001 0.000 0.301 111 A C 0.505 178.119 177.584 0.049 0.000 1.059 111 A CA -0.412 51.671 52.037 0.078 0.000 0.710 111 A CB 1.791 20.870 19.000 0.133 0.000 1.288 111 A HN 0.323 nan 8.150 nan 0.000 0.408 112 G N -0.200 108.624 108.800 0.040 0.000 2.881 112 G HA2 0.248 4.208 3.960 0.001 0.000 0.198 112 G HA3 0.248 4.208 3.960 0.001 0.000 0.198 112 G C 0.118 175.033 174.900 0.023 0.000 1.081 112 G CA 0.384 45.500 45.100 0.027 0.000 0.787 112 G HN 0.696 nan 8.290 nan 0.000 0.622 113 D N 0.969 121.381 120.400 0.020 0.000 2.629 113 D HA 0.259 4.900 4.640 0.001 0.000 0.228 113 D C 1.671 177.979 176.300 0.013 0.000 1.127 113 D CA 0.577 54.583 54.000 0.010 0.000 0.855 113 D CB 1.362 42.160 40.800 -0.003 0.000 1.180 113 D HN 0.173 nan 8.370 nan 0.000 0.484 114 A N 4.302 127.128 122.820 0.010 0.000 1.902 114 A HA -0.197 4.123 4.320 0.001 0.000 0.217 114 A C 1.973 179.564 177.584 0.011 0.000 1.181 114 A CA 1.481 53.525 52.037 0.012 0.000 0.623 114 A CB -0.405 nan 19.000 nan 0.000 0.818 114 A HN 0.777 nan 8.150 nan 0.000 0.443 115 E N -0.308 119.894 120.200 0.004 0.000 2.038 115 E HA -0.161 4.190 4.350 0.001 0.000 0.195 115 E C 2.391 178.983 176.600 -0.014 0.000 1.000 115 E CA 1.562 57.963 56.400 0.002 0.000 0.803 115 E CB -0.161 29.530 29.700 -0.014 0.000 0.750 115 E HN 0.579 nan 8.360 nan 0.000 0.448 116 S N -0.419 115.249 115.700 -0.055 0.000 2.356 116 S HA -0.192 4.278 4.470 0.001 0.000 0.223 116 S C 2.276 176.848 174.600 -0.048 0.000 1.032 116 S CA 1.600 59.712 58.200 -0.146 0.000 1.005 116 S CB -0.411 62.749 63.200 -0.066 0.000 0.867 116 S HN 0.386 nan 8.310 nan 0.000 0.449 117 R N 0.750 121.283 120.500 0.056 0.000 2.105 117 R HA 0.021 4.362 4.340 0.001 0.000 0.239 117 R C 2.295 178.642 176.300 0.079 0.000 1.135 117 R CA 1.741 57.904 56.100 0.105 0.000 0.967 117 R CB -1.596 28.744 30.300 0.067 0.000 0.861 117 R HN 0.388 nan 8.270 nan 0.000 0.442 118 V N -0.421 119.519 119.914 0.043 0.000 2.488 118 V HA -0.042 4.078 4.120 0.001 0.000 0.246 118 V C 2.170 178.283 176.094 0.032 0.000 1.046 118 V CA 1.427 63.745 62.300 0.029 0.000 1.053 118 V CB -0.595 31.241 31.823 0.023 0.000 0.679 118 V HN 0.581 nan 8.190 nan 0.000 0.458 119 F N 0.439 120.307 119.950 -0.137 0.000 2.043 119 F HA -0.283 4.245 4.527 0.001 0.000 0.297 119 F C 2.316 178.061 175.800 -0.091 0.000 1.121 119 F CA 2.165 60.057 58.000 -0.179 0.000 1.199 119 F CB -0.432 38.329 39.000 -0.398 0.000 0.968 119 F HN 0.182 nan 8.300 nan 0.000 0.478 120 Y N 0.336 120.794 120.300 0.264 0.000 2.224 120 Y HA -0.174 4.377 4.550 0.001 0.000 0.289 120 Y C 2.397 178.283 175.900 -0.024 0.000 1.146 120 Y CA 1.225 59.406 58.100 0.135 0.000 1.182 120 Y CB -1.178 37.362 38.460 0.134 0.000 0.983 120 Y HN 0.106 nan 8.280 nan 0.000 0.524 121 L N -0.210 121.079 121.223 0.110 0.000 2.083 121 L HA -0.205 4.136 4.340 0.001 0.000 0.209 121 L C 2.660 179.459 176.870 -0.118 0.000 1.083 121 L CA 1.287 56.116 54.840 -0.019 0.000 0.752 121 L CB -0.435 41.605 42.059 -0.031 0.000 0.899 121 L HN 0.102 nan 8.230 nan 0.000 0.433 122 K N 0.361 120.703 120.400 -0.096 0.000 2.057 122 K HA -0.179 4.142 4.320 0.001 0.000 0.207 122 K C 2.100 178.619 176.600 -0.134 0.000 1.049 122 K CA 1.634 57.870 56.287 -0.085 0.000 0.931 122 K CB -0.135 32.305 32.500 -0.100 0.000 0.714 122 K HN 0.260 nan 8.250 nan 0.000 0.440 123 M N 0.517 120.029 119.600 -0.147 0.000 2.080 123 M HA -0.214 4.267 4.480 0.001 0.000 0.260 123 M C 2.327 178.620 176.300 -0.010 0.000 1.068 123 M CA 1.831 57.111 55.300 -0.033 0.000 1.109 123 M CB -0.239 32.370 32.600 0.015 0.000 1.342 123 M HN 0.051 nan 8.290 nan 0.000 0.405 124 K N 0.023 120.370 120.400 -0.087 0.000 2.097 124 K HA -0.108 4.213 4.320 0.001 0.000 0.206 124 K C 1.851 178.345 176.600 -0.176 0.000 1.049 124 K CA 1.648 57.869 56.287 -0.109 0.000 0.933 124 K CB -0.456 32.011 32.500 -0.054 0.000 0.717 124 K HN 0.351 nan 8.250 nan 0.000 0.442 125 G N 0.982 109.476 108.800 -0.509 0.000 2.446 125 G HA2 -0.291 3.670 3.960 0.001 0.000 0.217 125 G HA3 -0.291 3.670 3.960 0.001 0.000 0.217 125 G C 1.055 175.531 174.900 -0.705 0.000 1.168 125 G CA 1.252 45.623 45.100 -1.215 0.000 0.771 125 G HN 0.347 nan 8.290 nan 0.000 0.551 126 D N -0.195 119.962 120.400 -0.405 0.000 2.104 126 D HA -0.093 4.548 4.640 0.001 0.000 0.194 126 D C 2.103 177.846 176.300 -0.928 0.000 0.994 126 D CA 0.975 54.699 54.000 -0.461 0.000 0.830 126 D CB -0.280 40.277 40.800 -0.406 0.000 0.959 126 D HN 0.455 nan 8.370 nan 0.000 0.452 127 Y N -1.025 118.947 120.300 -0.547 0.000 2.475 127 Y HA -0.038 4.513 4.550 0.001 0.000 0.289 127 Y C 1.886 177.609 175.900 -0.296 0.000 1.121 127 Y CA 0.276 58.113 58.100 -0.439 0.000 1.257 127 Y CB -0.193 38.093 38.460 -0.289 0.000 1.026 127 Y HN 0.001 nan 8.280 nan 0.000 0.555 128 Y N -0.024 120.204 120.300 -0.120 0.000 2.314 128 Y HA -0.156 4.394 4.550 0.001 0.000 0.293 128 Y C 2.589 178.460 175.900 -0.050 0.000 1.129 128 Y CA 1.197 59.249 58.100 -0.080 0.000 1.201 128 Y CB -0.329 38.065 38.460 -0.110 0.000 0.999 128 Y HN 0.018 nan 8.280 nan 0.000 0.541 129 R N -0.904 119.624 120.500 0.047 0.000 2.075 129 R HA -0.186 4.155 4.340 0.001 0.000 0.232 129 R C 1.731 178.091 176.300 0.100 0.000 1.126 129 R CA 1.597 57.772 56.100 0.124 0.000 0.963 129 R CB -0.566 29.846 30.300 0.187 0.000 0.858 129 R HN 0.198 nan 8.270 nan 0.000 0.435 130 Y N 1.094 121.375 120.300 -0.031 0.000 2.165 130 Y HA -0.171 4.380 4.550 0.001 0.000 0.286 130 Y C 2.127 177.952 175.900 -0.125 0.000 1.155 130 Y CA 0.839 58.869 58.100 -0.117 0.000 1.164 130 Y CB -0.742 37.605 38.460 -0.189 0.000 0.978 130 Y HN 0.064 nan 8.280 nan 0.000 0.513 131 L N -0.834 120.439 121.223 0.082 0.000 2.201 131 L HA -0.159 4.182 4.340 0.001 0.000 0.212 131 L C 2.578 179.452 176.870 0.006 0.000 1.105 131 L CA 0.919 55.774 54.840 0.025 0.000 0.775 131 L CB -0.700 41.399 42.059 0.067 0.000 0.913 131 L HN 0.186 nan 8.230 nan 0.000 0.440 132 A N 0.045 122.894 122.820 0.049 0.000 1.897 132 A HA -0.184 4.136 4.320 0.001 0.000 0.215 132 A C 2.136 179.702 177.584 -0.029 0.000 1.181 132 A CA 1.279 53.338 52.037 0.036 0.000 0.620 132 A CB -0.358 18.694 19.000 0.087 0.000 0.821 132 A HN 0.414 nan 8.150 nan 0.000 0.443 133 E N -0.483 119.680 120.200 -0.062 0.000 2.219 133 E HA -0.131 4.220 4.350 0.001 0.000 0.198 133 E C 1.416 177.819 176.600 -0.328 0.000 0.998 133 E CA 1.354 57.665 56.400 -0.148 0.000 0.818 133 E CB -0.137 29.465 29.700 -0.163 0.000 0.741 133 E HN 0.410 nan 8.360 nan 0.000 0.477 134 V N 0.283 119.964 119.914 -0.389 0.000 3.660 134 V HA 0.167 4.288 4.120 0.001 0.000 0.276 134 V C 0.693 176.730 176.094 -0.095 0.000 1.317 134 V CA 0.315 62.340 62.300 -0.459 0.000 1.097 134 V CB 0.207 31.685 31.823 -0.575 0.000 0.863 134 V HN 0.165 nan 8.190 nan 0.000 0.438 135 A N -0.132 122.659 122.820 -0.048 0.000 2.287 135 A HA 0.482 4.803 4.320 0.001 0.000 0.273 135 A C 1.334 178.943 177.584 0.040 0.000 1.091 135 A CA 0.453 52.496 52.037 0.010 0.000 0.817 135 A CB 0.596 19.606 19.000 0.016 0.000 1.069 135 A HN 0.204 nan 8.150 nan 0.000 0.492 136 T N -0.236 114.344 114.554 0.044 0.000 2.914 136 T HA 0.414 4.764 4.350 0.001 0.000 0.240 136 T C 1.110 175.831 174.700 0.035 0.000 1.025 136 T CA 1.246 63.375 62.100 0.049 0.000 1.198 136 T CB 0.124 69.020 68.868 0.047 0.000 0.892 136 T HN 1.561 nan 8.240 nan 0.000 0.417 137 G N 0.065 108.881 108.800 0.027 0.000 4.820 137 G HA2 0.199 4.160 3.960 0.001 0.000 0.223 137 G HA3 0.199 4.160 3.960 0.001 0.000 0.223 137 G C -0.321 174.588 174.900 0.015 0.000 1.029 137 G CA -0.091 45.020 45.100 0.019 0.000 1.144 137 G HN 0.261 nan 8.290 nan 0.000 0.618 138 D N -0.386 120.023 120.400 0.016 0.000 2.181 138 D HA 0.002 4.643 4.640 0.001 0.000 0.282 138 D C 0.848 177.156 176.300 0.013 0.000 1.244 138 D CA 0.062 54.069 54.000 0.012 0.000 1.190 138 D CB 0.252 41.059 40.800 0.011 0.000 1.845 138 D HN 0.117 nan 8.370 nan 0.000 0.485 139 D N 1.283 121.694 120.400 0.018 0.000 2.379 139 D HA -0.054 4.586 4.640 0.001 0.000 0.243 139 D C 1.507 177.824 176.300 0.029 0.000 1.088 139 D CA 0.785 54.800 54.000 0.025 0.000 0.925 139 D CB 0.289 41.107 40.800 0.030 0.000 0.888 139 D HN 0.082 nan 8.370 nan 0.000 0.529 140 K N -0.244 120.170 120.400 0.024 0.000 2.216 140 K HA 0.073 4.394 4.320 0.001 0.000 0.207 140 K C 1.782 178.395 176.600 0.022 0.000 1.041 140 K CA 0.089 56.390 56.287 0.024 0.000 0.966 140 K CB 0.226 32.737 32.500 0.018 0.000 0.955 140 K HN -0.166 nan 8.250 nan 0.000 0.468 141 K N 0.692 121.101 120.400 0.014 0.000 2.127 141 K HA -0.214 4.107 4.320 0.001 0.000 0.208 141 K C 2.277 178.882 176.600 0.008 0.000 1.047 141 K CA 1.784 58.079 56.287 0.013 0.000 0.927 141 K CB -0.148 32.357 32.500 0.007 0.000 0.716 141 K HN 0.108 nan 8.250 nan 0.000 0.450 142 R N 0.836 121.336 120.500 -0.000 0.000 2.092 142 R HA -0.110 4.230 4.340 0.001 0.000 0.231 142 R C 2.420 178.685 176.300 -0.059 0.000 1.119 142 R CA 1.522 57.608 56.100 -0.023 0.000 0.970 142 R CB -0.074 30.219 30.300 -0.013 0.000 0.864 142 R HN 0.303 nan 8.270 nan 0.000 0.440 143 I N -2.799 117.758 120.570 -0.021 0.000 3.035 143 I HA 0.112 4.282 4.170 0.001 0.000 0.271 143 I C 1.968 178.080 176.117 -0.009 0.000 1.190 143 I CA 0.512 61.788 61.300 -0.040 0.000 1.472 143 I CB -0.792 37.279 38.000 0.119 0.000 1.116 143 I HN 0.169 nan 8.210 nan 0.000 0.443 144 I N 1.341 121.956 120.570 0.075 0.000 2.099 144 I HA -0.244 3.927 4.170 0.001 0.000 0.239 144 I C 2.626 178.852 176.117 0.181 0.000 1.066 144 I CA 2.403 63.827 61.300 0.206 0.000 1.324 144 I CB -0.765 37.318 38.000 0.139 0.000 1.037 144 I HN 0.257 nan 8.210 nan 0.000 0.401 145 D N 0.769 121.207 120.400 0.062 0.000 2.154 145 D HA -0.185 4.455 4.640 0.001 0.000 0.190 145 D C 2.365 178.596 176.300 -0.116 0.000 1.003 145 D CA 1.929 55.929 54.000 -0.001 0.000 0.849 145 D CB -0.302 40.478 40.800 -0.034 0.000 0.942 145 D HN 0.266 nan 8.370 nan 0.000 0.446 146 S N 0.658 116.199 115.700 -0.264 0.000 2.348 146 S HA -0.163 4.308 4.470 0.001 0.000 0.221 146 S C 2.172 176.488 174.600 -0.473 0.000 1.033 146 S CA 1.339 59.226 58.200 -0.522 0.000 1.010 146 S CB -0.449 62.074 63.200 -1.128 0.000 0.891 146 S HN 0.418 nan 8.310 nan 0.000 0.442 147 A N 2.085 124.697 122.820 -0.348 0.000 1.892 147 A HA -0.212 4.109 4.320 0.001 0.000 0.218 147 A C 2.126 179.451 177.584 -0.431 0.000 1.188 147 A CA 1.973 53.839 52.037 -0.284 0.000 0.631 147 A CB -0.705 18.312 19.000 0.029 0.000 0.822 147 A HN 0.461 nan 8.150 nan 0.000 0.447 148 R N -0.295 120.009 120.500 -0.326 0.000 2.083 148 R HA -0.160 4.181 4.340 0.001 0.000 0.237 148 R C 2.542 178.716 176.300 -0.209 0.000 1.137 148 R CA 2.058 57.994 56.100 -0.274 0.000 0.951 148 R CB -0.397 29.919 30.300 0.028 0.000 0.851 148 R HN 0.563 nan 8.270 nan 0.000 0.434 149 S N -0.207 115.382 115.700 -0.185 0.000 2.368 149 S HA -0.136 4.334 4.470 0.001 0.000 0.225 149 S C 2.047 176.520 174.600 -0.212 0.000 1.030 149 S CA 1.274 59.375 58.200 -0.165 0.000 0.999 149 S CB -0.258 62.855 63.200 -0.145 0.000 0.844 149 S HN 0.520 nan 8.310 nan 0.000 0.459 150 A N 0.173 122.825 122.820 -0.281 0.000 1.877 150 A HA 0.014 4.335 4.320 0.001 0.000 0.216 150 A C 2.032 179.403 177.584 -0.355 0.000 1.186 150 A CA 1.628 53.485 52.037 -0.300 0.000 0.620 150 A CB -1.173 17.621 19.000 -0.343 0.000 0.822 150 A HN 0.668 nan 8.150 nan 0.000 0.443 151 Y N -0.704 119.325 120.300 -0.452 0.000 2.200 151 Y HA -0.146 4.405 4.550 0.001 0.000 0.290 151 Y C 2.685 178.080 175.900 -0.841 0.000 1.137 151 Y CA 1.597 59.260 58.100 -0.729 0.000 1.163 151 Y CB -0.684 37.078 38.460 -1.163 0.000 0.988 151 Y HN 0.372 nan 8.280 nan 0.000 0.518 152 Q N 0.513 119.983 119.800 -0.549 0.000 2.124 152 Q HA -0.169 4.172 4.340 0.001 0.000 0.202 152 Q C 2.093 177.972 176.000 -0.202 0.000 0.977 152 Q CA 1.636 57.219 55.803 -0.366 0.000 0.850 152 Q CB -0.245 28.408 28.738 -0.142 0.000 0.901 152 Q HN 0.439 nan 8.270 nan 0.000 0.429 153 E N -1.115 118.982 120.200 -0.171 0.000 2.152 153 E HA -0.098 4.253 4.350 0.001 0.000 0.192 153 E C 1.588 178.133 176.600 -0.092 0.000 0.983 153 E CA 0.831 57.169 56.400 -0.104 0.000 0.818 153 E CB 0.028 29.675 29.700 -0.088 0.000 0.758 153 E HN 0.418 nan 8.360 nan 0.000 0.467 154 A N 0.876 123.624 122.820 -0.120 0.000 1.929 154 A HA -0.129 4.192 4.320 0.001 0.000 0.216 154 A C 2.144 179.685 177.584 -0.072 0.000 1.176 154 A CA 0.917 52.906 52.037 -0.080 0.000 0.628 154 A CB -0.285 18.671 19.000 -0.073 0.000 0.816 154 A HN 0.174 nan 8.150 nan 0.000 0.444 155 M N -0.059 119.466 119.600 -0.125 0.000 2.086 155 M HA -0.148 4.333 4.480 0.001 0.000 0.261 155 M C 1.539 177.825 176.300 -0.023 0.000 1.067 155 M CA 1.649 56.907 55.300 -0.071 0.000 1.116 155 M CB -1.270 31.270 32.600 -0.100 0.000 1.348 155 M HN 0.355 nan 8.290 nan 0.000 0.407 156 D N 0.566 120.946 120.400 -0.032 0.000 2.092 156 D HA -0.133 4.507 4.640 0.001 0.000 0.193 156 D C 2.018 178.315 176.300 -0.004 0.000 0.994 156 D CA 1.323 55.317 54.000 -0.010 0.000 0.828 156 D CB -0.387 40.404 40.800 -0.015 0.000 0.963 156 D HN 0.358 nan 8.370 nan 0.000 0.450 157 I N 1.021 121.584 120.570 -0.011 0.000 2.179 157 I HA -0.277 3.893 4.170 0.001 0.000 0.242 157 I C 2.519 178.638 176.117 0.004 0.000 1.088 157 I CA 1.434 62.732 61.300 -0.003 0.000 1.357 157 I CB -0.312 37.687 38.000 -0.003 0.000 1.051 157 I HN 0.019 nan 8.210 nan 0.000 0.409 158 S N 0.480 116.182 115.700 0.003 0.000 2.402 158 S HA -0.165 4.305 4.470 0.001 0.000 0.229 158 S C 1.966 176.575 174.600 0.016 0.000 1.021 158 S CA 0.886 59.092 58.200 0.011 0.000 0.974 158 S CB -0.233 62.975 63.200 0.013 0.000 0.800 158 S HN 0.278 nan 8.310 nan 0.000 0.484 159 K N 1.427 121.838 120.400 0.018 0.000 2.025 159 K HA 0.033 4.354 4.320 0.001 0.000 0.207 159 K C 2.534 179.144 176.600 0.017 0.000 1.049 159 K CA 1.279 57.579 56.287 0.022 0.000 0.933 159 K CB -0.420 32.097 32.500 0.029 0.000 0.714 159 K HN 0.264 nan 8.250 nan 0.000 0.438 160 K N 0.601 121.009 120.400 0.013 0.000 2.103 160 K HA -0.107 4.214 4.320 0.001 0.000 0.207 160 K C 1.101 177.707 176.600 0.010 0.000 1.048 160 K CA 1.663 57.957 56.287 0.011 0.000 0.930 160 K CB -0.098 32.407 32.500 0.009 0.000 0.716 160 K HN 0.268 nan 8.250 nan 0.000 0.444 161 E N -1.803 118.403 120.200 0.010 0.000 2.641 161 E HA 0.312 4.663 4.350 0.001 0.000 0.224 161 E C -0.115 176.490 176.600 0.008 0.000 0.951 161 E CA 0.050 56.455 56.400 0.008 0.000 1.102 161 E CB 0.815 30.520 29.700 0.008 0.000 1.091 161 E HN 0.396 nan 8.360 nan 0.000 0.507 162 M N 1.044 120.650 119.600 0.009 0.000 2.593 162 M HA 0.408 4.889 4.480 0.001 0.000 0.290 162 M C -2.676 173.628 176.300 0.007 0.000 1.244 162 M CA -1.957 53.348 55.300 0.009 0.000 0.857 162 M CB 2.936 35.544 32.600 0.012 0.000 1.738 162 M HN -0.266 nan 8.290 nan 0.000 0.461 163 P HA 0.306 nan 4.420 nan 0.000 0.286 163 P C -2.437 174.860 177.300 -0.005 0.000 1.261 163 P CA -1.512 61.585 63.100 -0.005 0.000 0.821 163 P CB 0.156 31.847 31.700 -0.014 0.000 1.013 164 P HA -0.099 nan 4.420 nan 0.000 0.236 164 P C 0.740 178.028 177.300 -0.020 0.000 1.172 164 P CA 1.248 64.345 63.100 -0.007 0.000 0.759 164 P CB -0.514 31.180 31.700 -0.009 0.000 0.843 165 T N -5.162 109.375 114.554 -0.028 0.000 3.022 165 T HA 0.026 4.377 4.350 0.001 0.000 0.250 165 T C 0.974 175.670 174.700 -0.007 0.000 1.060 165 T CA -0.400 61.682 62.100 -0.031 0.000 1.013 165 T CB -0.558 68.281 68.868 -0.049 0.000 0.982 165 T HN 0.036 nan 8.240 nan 0.000 0.508 166 N N 3.193 121.894 118.700 0.001 0.000 2.411 166 N HA 0.016 4.756 4.740 0.001 0.000 0.261 166 N C -1.887 173.637 175.510 0.024 0.000 1.248 166 N CA -1.124 51.934 53.050 0.014 0.000 0.885 166 N CB 1.529 40.026 38.487 0.017 0.000 1.062 166 N HN 0.000 nan 8.380 nan 0.000 0.471 167 P HA -0.079 nan 4.420 nan 0.000 0.216 167 P C 1.458 178.790 177.300 0.053 0.000 1.150 167 P CA 1.105 64.228 63.100 0.039 0.000 0.837 167 P CB 0.307 32.034 31.700 0.044 0.000 0.786 168 I N -0.806 119.804 120.570 0.067 0.000 2.252 168 I HA -0.202 3.969 4.170 0.001 0.000 0.245 168 I C 2.736 178.882 176.117 0.050 0.000 1.102 168 I CA 1.198 62.547 61.300 0.082 0.000 1.385 168 I CB -0.344 37.731 38.000 0.126 0.000 1.064 168 I HN -0.171 nan 8.210 nan 0.000 0.414 169 R N 1.210 121.735 120.500 0.042 0.000 2.127 169 R HA -0.171 4.170 4.340 0.001 0.000 0.238 169 R C 2.184 178.509 176.300 0.042 0.000 1.134 169 R CA 1.428 57.550 56.100 0.036 0.000 0.975 169 R CB -0.195 30.123 30.300 0.030 0.000 0.865 169 R HN 0.335 nan 8.270 nan 0.000 0.447 170 L N -0.391 120.857 121.223 0.041 0.000 2.044 170 L HA -0.003 4.338 4.340 0.001 0.000 0.205 170 L C 2.633 179.534 176.870 0.052 0.000 1.075 170 L CA 1.265 56.132 54.840 0.046 0.000 0.747 170 L CB -0.818 41.262 42.059 0.035 0.000 0.903 170 L HN 0.448 nan 8.230 nan 0.000 0.435 171 G N 0.489 109.315 108.800 0.045 0.000 2.469 171 G HA2 -0.319 3.642 3.960 0.001 0.000 0.219 171 G HA3 -0.319 3.642 3.960 0.001 0.000 0.219 171 G C 1.585 176.508 174.900 0.038 0.000 1.150 171 G CA 1.050 46.175 45.100 0.040 0.000 0.763 171 G HN 0.225 nan 8.290 nan 0.000 0.561 172 L N 1.366 122.610 121.223 0.034 0.000 1.994 172 L HA 0.111 4.452 4.340 0.001 0.000 0.208 172 L C 3.096 179.995 176.870 0.047 0.000 1.071 172 L CA 2.407 57.270 54.840 0.039 0.000 0.745 172 L CB -0.843 41.234 42.059 0.030 0.000 0.892 172 L HN 0.239 nan 8.230 nan 0.000 0.431 173 A N -0.526 122.342 122.820 0.080 0.000 1.883 173 A HA -0.217 4.104 4.320 0.001 0.000 0.217 173 A C 2.248 179.903 177.584 0.117 0.000 1.186 173 A CA 1.963 54.078 52.037 0.129 0.000 0.624 173 A CB -1.182 17.892 19.000 0.125 0.000 0.822 173 A HN 0.532 nan 8.150 nan 0.000 0.444 174 L N 0.655 121.934 121.223 0.093 0.000 1.978 174 L HA -0.255 4.085 4.340 0.001 0.000 0.218 174 L C 1.824 178.750 176.870 0.093 0.000 1.075 174 L CA 2.762 57.660 54.840 0.096 0.000 0.767 174 L CB -1.010 41.090 42.059 0.069 0.000 0.890 174 L HN 0.386 nan 8.230 nan 0.000 0.434 175 N N -1.042 117.681 118.700 0.038 0.000 2.142 175 N HA -0.190 4.551 4.740 0.001 0.000 0.186 175 N C 1.747 177.140 175.510 -0.194 0.000 1.023 175 N CA 1.426 54.467 53.050 -0.015 0.000 0.852 175 N CB -0.638 37.859 38.487 0.017 0.000 0.998 175 N HN 0.429 nan 8.380 nan 0.000 0.424 176 F N 1.959 121.560 119.950 -0.582 0.000 2.216 176 F HA -0.105 4.423 4.527 0.001 0.000 0.300 176 F C 2.409 177.990 175.800 -0.365 0.000 1.085 176 F CA 1.118 58.627 58.000 -0.817 0.000 1.326 176 F CB -0.647 37.972 39.000 -0.635 0.000 1.027 176 F HN 0.067 nan 8.300 nan 0.000 0.497 177 S N -1.058 114.596 115.700 -0.077 0.000 2.436 177 S HA -0.071 4.400 4.470 0.001 0.000 0.228 177 S C 2.070 176.736 174.600 0.110 0.000 1.014 177 S CA 1.091 59.327 58.200 0.060 0.000 0.950 177 S CB -0.958 62.404 63.200 0.269 0.000 0.784 177 S HN 0.127 nan 8.310 nan 0.000 0.504 178 V N 1.335 121.364 119.914 0.193 0.000 2.358 178 V HA -0.040 4.081 4.120 0.001 0.000 0.246 178 V C 2.078 178.232 176.094 0.099 0.000 1.047 178 V CA 1.926 64.367 62.300 0.236 0.000 1.035 178 V CB -1.027 30.954 31.823 0.263 0.000 0.658 178 V HN 0.611 nan 8.190 nan 0.000 0.452 179 F N 0.621 120.506 119.950 -0.108 0.000 2.091 179 F HA -0.288 4.240 4.527 0.001 0.000 0.299 179 F C 2.538 178.236 175.800 -0.170 0.000 1.103 179 F CA 2.254 60.183 58.000 -0.119 0.000 1.228 179 F CB -0.392 38.523 39.000 -0.141 0.000 0.984 179 F HN 0.253 nan 8.300 nan 0.000 0.477 180 H N -1.061 117.976 119.070 -0.056 0.000 2.267 180 H HA -0.216 4.341 4.556 0.001 0.000 0.297 180 H C 2.090 177.200 175.328 -0.363 0.000 1.080 180 H CA 2.280 58.179 56.048 -0.248 0.000 1.278 180 H CB -1.344 28.248 29.762 -0.283 0.000 1.365 180 H HN 0.459 nan 8.280 nan 0.000 0.489 181 Y N 1.508 121.570 120.300 -0.396 0.000 2.114 181 Y HA -0.179 4.372 4.550 0.001 0.000 0.284 181 Y C 2.454 178.128 175.900 -0.378 0.000 1.143 181 Y CA 1.853 59.598 58.100 -0.592 0.000 1.135 181 Y CB 0.092 37.809 38.460 -1.238 0.000 0.980 181 Y HN 0.228 nan 8.280 nan 0.000 0.499 182 E N -1.037 119.110 120.200 -0.088 0.000 2.299 182 E HA -0.062 4.289 4.350 0.001 0.000 0.193 182 E C 1.520 178.016 176.600 -0.173 0.000 0.998 182 E CA 0.726 57.095 56.400 -0.051 0.000 0.851 182 E CB 0.291 30.041 29.700 0.084 0.000 0.795 182 E HN 0.437 nan 8.360 nan 0.000 0.492 183 I N -0.458 119.912 120.570 -0.335 0.000 3.565 183 I HA 0.114 4.284 4.170 0.001 0.000 0.287 183 I C 1.816 177.637 176.117 -0.492 0.000 1.193 183 I CA 0.481 61.524 61.300 -0.430 0.000 1.402 183 I CB -0.578 37.044 38.000 -0.629 0.000 1.284 183 I HN -0.117 nan 8.210 nan 0.000 0.454 184 A N 0.590 123.035 122.820 -0.624 0.000 2.379 184 A HA 0.087 4.408 4.320 0.001 0.000 0.236 184 A C 0.773 178.199 177.584 -0.262 0.000 1.272 184 A CA 0.090 51.891 52.037 -0.393 0.000 0.886 184 A CB -0.895 17.921 19.000 -0.306 0.000 0.962 184 A HN 0.396 nan 8.150 nan 0.000 0.504 185 N N -0.896 117.621 118.700 -0.304 0.000 2.698 185 N HA -0.222 4.519 4.740 0.001 0.000 0.258 185 N C 0.347 175.684 175.510 -0.288 0.000 0.978 185 N CA 1.124 53.988 53.050 -0.311 0.000 0.777 185 N CB -1.940 36.411 38.487 -0.226 0.000 0.907 185 N HN 1.235 nan 8.380 nan 0.000 0.543 186 S N -1.024 114.492 115.700 -0.308 0.000 2.078 186 S HA 0.566 5.036 4.470 0.001 0.000 0.168 186 S C -0.587 173.831 174.600 -0.304 0.000 1.542 186 S CA -1.339 56.703 58.200 -0.264 0.000 1.223 186 S CB 0.556 nan 63.200 nan 0.000 1.152 186 S HN 0.162 nan 8.310 nan 0.000 0.452 187 P HA -0.213 nan 4.420 nan 0.000 0.215 187 P C 0.995 178.226 177.300 -0.115 0.000 1.157 187 P CA 1.276 64.213 63.100 -0.272 0.000 0.874 187 P CB 0.324 31.876 31.700 -0.246 0.000 0.790 188 E N -0.307 119.823 120.200 -0.118 0.000 2.106 188 E HA -0.189 4.162 4.350 0.001 0.000 0.192 188 E C 2.211 178.746 176.600 -0.110 0.000 0.984 188 E CA 0.757 57.111 56.400 -0.076 0.000 0.806 188 E CB -0.245 29.412 29.700 -0.072 0.000 0.750 188 E HN 0.401 nan 8.360 nan 0.000 0.458 189 E N 0.488 120.560 120.200 -0.212 0.000 2.077 189 E HA -0.186 4.165 4.350 0.001 0.000 0.193 189 E C 1.994 178.437 176.600 -0.261 0.000 0.989 189 E CA 0.959 57.152 56.400 -0.345 0.000 0.800 189 E CB -0.002 29.284 29.700 -0.691 0.000 0.746 189 E HN 0.211 nan 8.360 nan 0.000 0.452 190 A N 0.580 123.289 122.820 -0.184 0.000 1.873 190 A HA -0.149 4.172 4.320 0.001 0.000 0.215 190 A C 2.104 179.768 177.584 0.134 0.000 1.186 190 A CA 1.170 53.170 52.037 -0.062 0.000 0.616 190 A CB -0.515 18.275 19.000 -0.352 0.000 0.823 190 A HN 0.266 nan 8.150 nan 0.000 0.442 191 I N -0.878 119.776 120.570 0.140 0.000 2.252 191 I HA -0.193 3.978 4.170 0.001 0.000 0.245 191 I C 2.814 179.018 176.117 0.146 0.000 1.102 191 I CA 1.392 62.837 61.300 0.243 0.000 1.385 191 I CB -0.169 37.948 38.000 0.195 0.000 1.064 191 I HN 0.347 nan 8.210 nan 0.000 0.414 192 S N 0.657 116.400 115.700 0.071 0.000 2.353 192 S HA -0.201 4.269 4.470 0.001 0.000 0.222 192 S C 2.023 176.669 174.600 0.077 0.000 1.035 192 S CA 1.582 59.812 58.200 0.050 0.000 1.025 192 S CB -0.380 62.820 63.200 0.001 0.000 0.902 192 S HN 0.327 nan 8.310 nan 0.000 0.440 193 L N 1.686 122.956 121.223 0.079 0.000 2.083 193 L HA 0.075 4.416 4.340 0.001 0.000 0.209 193 L C 2.405 179.369 176.870 0.157 0.000 1.083 193 L CA 2.098 57.009 54.840 0.118 0.000 0.752 193 L CB -1.199 40.939 42.059 0.132 0.000 0.899 193 L HN 0.328 nan 8.230 nan 0.000 0.433 194 A N -0.951 121.988 122.820 0.198 0.000 1.873 194 A HA -0.217 4.104 4.320 0.001 0.000 0.215 194 A C 2.502 180.182 177.584 0.160 0.000 1.186 194 A CA 1.946 54.100 52.037 0.195 0.000 0.616 194 A CB -0.761 18.381 19.000 0.236 0.000 0.823 194 A HN 0.336 nan 8.150 nan 0.000 0.442 195 K N -0.756 119.724 120.400 0.134 0.000 1.985 195 K HA -0.133 4.188 4.320 0.001 0.000 0.210 195 K C 2.293 178.989 176.600 0.160 0.000 1.047 195 K CA 2.363 58.722 56.287 0.121 0.000 0.932 195 K CB -1.445 31.105 32.500 0.084 0.000 0.716 195 K HN 0.675 nan 8.250 nan 0.000 0.439 196 T N 0.495 115.124 114.554 0.125 0.000 2.624 196 T HA -0.200 4.151 4.350 0.001 0.000 0.268 196 T C 2.050 176.821 174.700 0.120 0.000 1.041 196 T CA 2.486 64.652 62.100 0.110 0.000 1.159 196 T CB -0.944 67.979 68.868 0.091 0.000 0.863 196 T HN 0.609 nan 8.240 nan 0.000 0.434 197 T N 1.451 116.085 114.554 0.133 0.000 2.720 197 T HA -0.059 4.292 4.350 0.001 0.000 0.268 197 T C 1.546 176.318 174.700 0.121 0.000 1.037 197 T CA 1.163 63.333 62.100 0.118 0.000 1.144 197 T CB -0.552 68.394 68.868 0.129 0.000 0.864 197 T HN 0.370 nan 8.240 nan 0.000 0.444 198 F N 2.244 122.213 119.950 0.031 0.000 2.075 198 F HA -0.141 4.387 4.527 0.001 0.000 0.297 198 F C 2.050 177.863 175.800 0.022 0.000 1.113 198 F CA 1.525 59.537 58.000 0.019 0.000 1.218 198 F CB -0.232 38.773 39.000 0.009 0.000 0.984 198 F HN 0.026 nan 8.300 nan 0.000 0.472 199 D N 0.310 120.841 120.400 0.219 0.000 2.097 199 D HA -0.185 4.456 4.640 0.001 0.000 0.195 199 D C 2.161 178.463 176.300 0.004 0.000 0.989 199 D CA 1.711 55.785 54.000 0.123 0.000 0.827 199 D CB -0.530 40.359 40.800 0.149 0.000 0.966 199 D HN 0.455 nan 8.370 nan 0.000 0.456 200 E N 0.377 120.587 120.200 0.017 0.000 2.085 200 E HA -0.147 4.204 4.350 0.001 0.000 0.194 200 E C 2.061 178.629 176.600 -0.053 0.000 0.994 200 E CA 1.111 57.508 56.400 -0.004 0.000 0.801 200 E CB -0.051 29.660 29.700 0.019 0.000 0.743 200 E HN 0.217 nan 8.360 nan 0.000 0.453 201 A N 0.780 123.541 122.820 -0.097 0.000 1.898 201 A HA -0.195 4.126 4.320 0.001 0.000 0.216 201 A C 2.089 179.556 177.584 -0.196 0.000 1.181 201 A CA 1.427 53.379 52.037 -0.142 0.000 0.620 201 A CB -0.408 18.494 19.000 -0.164 0.000 0.819 201 A HN 0.195 nan 8.150 nan 0.000 0.442 202 M N 0.626 120.047 119.600 -0.297 0.000 2.080 202 M HA -0.114 4.367 4.480 0.001 0.000 0.260 202 M C 2.158 178.395 176.300 -0.106 0.000 1.068 202 M CA 1.797 56.938 55.300 -0.264 0.000 1.109 202 M CB -0.925 31.489 32.600 -0.311 0.000 1.342 202 M HN 0.394 nan 8.290 nan 0.000 0.405 203 A N -0.915 121.868 122.820 -0.062 0.000 1.986 203 A HA -0.191 4.130 4.320 0.001 0.000 0.220 203 A C 1.539 179.123 177.584 0.000 0.000 1.171 203 A CA 2.323 54.362 52.037 0.003 0.000 0.640 203 A CB -0.908 18.100 19.000 0.012 0.000 0.811 203 A HN 0.624 nan 8.150 nan 0.000 0.451 204 D N -1.578 118.759 120.400 -0.105 0.000 2.440 204 D HA 0.260 4.901 4.640 0.001 0.000 0.216 204 D C 1.352 177.417 176.300 -0.391 0.000 1.150 204 D CA -0.184 53.660 54.000 -0.259 0.000 0.832 204 D CB 0.170 40.873 40.800 -0.163 0.000 0.992 204 D HN 0.350 nan 8.370 nan 0.000 0.502 205 L N 0.945 122.025 121.223 -0.238 0.000 2.046 205 L HA -0.174 4.167 4.340 0.001 0.000 0.208 205 L C 2.532 179.284 176.870 -0.196 0.000 1.077 205 L CA 1.142 55.888 54.840 -0.156 0.000 0.747 205 L CB -0.334 41.694 42.059 -0.051 0.000 0.896 205 L HN 0.378 nan 8.230 nan 0.000 0.432 206 H N -1.305 117.735 119.070 -0.049 0.000 2.431 206 H HA -0.152 4.405 4.556 0.001 0.000 0.297 206 H C 0.850 176.128 175.328 -0.082 0.000 1.115 206 H CA 1.363 57.370 56.048 -0.068 0.000 1.277 206 H CB -1.328 28.405 29.762 -0.048 0.000 1.372 206 H HN 0.355 nan 8.280 nan 0.000 0.516 207 T N -0.367 113.950 114.554 -0.396 0.000 2.875 207 T HA 0.574 4.925 4.350 0.001 0.000 0.307 207 T C -0.161 174.447 174.700 -0.153 0.000 1.013 207 T CA 0.067 62.061 62.100 -0.177 0.000 0.970 207 T CB 0.094 68.853 68.868 -0.181 0.000 0.986 207 T HN 0.620 nan 8.240 nan 0.000 0.536 208 L N -0.234 120.913 121.223 -0.126 0.000 2.781 208 L HA 0.894 5.235 4.340 0.001 0.000 0.256 208 L C 0.458 177.242 176.870 -0.143 0.000 0.930 208 L CA -0.794 53.988 54.840 -0.097 0.000 0.967 208 L CB 0.272 42.301 42.059 -0.050 0.000 1.551 208 L HN 1.120 nan 8.230 nan 0.000 0.445 214 K N 1.480 121.433 120.400 -0.745 0.000 2.281 214 K HA -0.103 4.218 4.320 0.001 0.000 0.203 214 K C 1.186 177.659 176.600 -0.211 0.000 1.046 214 K CA 2.131 58.108 56.287 -0.518 0.000 0.938 214 K CB -1.107 31.158 32.500 -0.392 0.000 0.737 214 K HN 0.619 nan 8.250 nan 0.000 0.458 215 D N 0.356 120.685 120.400 -0.119 0.000 2.077 215 D HA -0.108 4.533 4.640 0.001 0.000 0.193 215 D C 2.213 178.496 176.300 -0.028 0.000 0.989 215 D CA 1.934 55.910 54.000 -0.040 0.000 0.831 215 D CB -0.598 40.203 40.800 0.001 0.000 0.979 215 D HN 0.368 nan 8.370 nan 0.000 0.449 216 S N -0.226 115.466 115.700 -0.013 0.000 2.387 216 S HA -0.172 4.299 4.470 0.001 0.000 0.230 216 S C 2.072 176.655 174.600 -0.027 0.000 1.035 216 S CA 1.529 59.725 58.200 -0.008 0.000 1.014 216 S CB -0.457 62.748 63.200 0.008 0.000 0.836 216 S HN 0.294 nan 8.310 nan 0.000 0.466 217 T N 1.741 116.260 114.554 -0.058 0.000 2.737 217 T HA -0.070 4.281 4.350 0.001 0.000 0.265 217 T C 2.018 176.699 174.700 -0.031 0.000 1.038 217 T CA 1.270 63.334 62.100 -0.060 0.000 1.144 217 T CB -0.613 68.175 68.868 -0.133 0.000 0.866 217 T HN 0.301 nan 8.240 nan 0.000 0.434 218 L N 1.019 122.213 121.223 -0.048 0.000 2.013 218 L HA -0.063 4.278 4.340 0.001 0.000 0.212 218 L C 2.386 179.259 176.870 0.005 0.000 1.073 218 L CA 1.808 56.634 54.840 -0.024 0.000 0.753 218 L CB -1.346 40.696 42.059 -0.028 0.000 0.890 218 L HN 0.591 nan 8.230 nan 0.000 0.432 219 I N -1.138 119.438 120.570 0.011 0.000 2.233 219 I HA -0.271 3.899 4.170 0.001 0.000 0.243 219 I C 2.857 179.011 176.117 0.061 0.000 1.093 219 I CA 2.013 63.331 61.300 0.030 0.000 1.380 219 I CB -0.397 37.621 38.000 0.031 0.000 1.067 219 I HN 0.321 nan 8.210 nan 0.000 0.413 220 M N 0.073 119.716 119.600 0.071 0.000 2.192 220 M HA -0.299 4.181 4.480 0.001 0.000 0.259 220 M C 2.568 179.043 176.300 0.293 0.000 1.071 220 M CA 1.878 57.288 55.300 0.183 0.000 1.082 220 M CB -0.521 32.093 32.600 0.023 0.000 1.373 220 M HN 0.244 nan 8.290 nan 0.000 0.408 221 Q N 0.239 120.126 119.800 0.146 0.000 2.079 221 Q HA -0.051 4.290 4.340 0.001 0.000 0.200 221 Q C 2.111 178.107 176.000 -0.008 0.000 0.974 221 Q CA 1.267 57.116 55.803 0.076 0.000 0.840 221 Q CB -0.747 28.011 28.738 0.032 0.000 0.898 221 Q HN 0.675 nan 8.270 nan 0.000 0.430 222 L N -0.094 121.122 121.223 -0.011 0.000 2.083 222 L HA -0.133 4.208 4.340 0.001 0.000 0.209 222 L C 2.432 179.234 176.870 -0.115 0.000 1.083 222 L CA 1.118 55.920 54.840 -0.065 0.000 0.752 222 L CB -0.710 41.329 42.059 -0.033 0.000 0.899 222 L HN 0.257 nan 8.230 nan 0.000 0.433 223 L N -0.565 120.636 121.223 -0.037 0.000 1.970 223 L HA -0.233 4.107 4.340 0.001 0.000 0.212 223 L C 2.985 179.736 176.870 -0.198 0.000 1.071 223 L CA 1.426 56.235 54.840 -0.053 0.000 0.751 223 L CB -0.568 41.571 42.059 0.132 0.000 0.889 223 L HN 0.193 nan 8.230 nan 0.000 0.432 224 R N -0.100 120.271 120.500 -0.214 0.000 2.083 224 R HA -0.179 4.162 4.340 0.001 0.000 0.237 224 R C 1.986 178.088 176.300 -0.331 0.000 1.137 224 R CA 1.838 57.709 56.100 -0.382 0.000 0.951 224 R CB -0.535 29.481 30.300 -0.473 0.000 0.851 224 R HN 0.413 nan 8.270 nan 0.000 0.434 225 D N 0.437 120.674 120.400 -0.271 0.000 2.126 225 D HA -0.189 4.452 4.640 0.001 0.000 0.190 225 D C 1.613 177.644 176.300 -0.448 0.000 1.001 225 D CA 1.261 55.092 54.000 -0.283 0.000 0.841 225 D CB -0.544 40.128 40.800 -0.214 0.000 0.949 225 D HN 0.173 nan 8.370 nan 0.000 0.446 226 N N 0.285 118.610 118.700 -0.625 0.000 2.104 226 N HA -0.132 4.609 4.740 0.001 0.000 0.190 226 N C 1.857 176.578 175.510 -1.315 0.000 1.024 226 N CA 0.330 52.621 53.050 -1.266 0.000 0.853 226 N CB -0.517 37.038 38.487 -1.552 0.000 1.008 226 N HN 0.112 nan 8.380 nan 0.000 0.424 227 L N 1.403 122.201 121.223 -0.708 0.000 1.990 227 L HA -0.174 4.167 4.340 0.001 0.000 0.213 227 L C 2.238 178.948 176.870 -0.267 0.000 1.072 227 L CA 1.701 56.337 54.840 -0.339 0.000 0.755 227 L CB -1.522 40.386 42.059 -0.252 0.000 0.889 227 L HN 0.181 nan 8.230 nan 0.000 0.432 228 T N -0.976 113.401 114.554 -0.296 0.000 2.622 228 T HA -0.221 4.130 4.350 0.001 0.000 0.266 228 T C 2.009 176.599 174.700 -0.183 0.000 1.047 228 T CA 1.935 63.914 62.100 -0.201 0.000 1.159 228 T CB -0.688 68.067 68.868 -0.187 0.000 0.863 228 T HN 0.285 nan 8.240 nan 0.000 0.422 229 L N -0.009 121.044 121.223 -0.284 0.000 2.021 229 L HA -0.138 4.203 4.340 0.001 0.000 0.215 229 L C 2.322 179.149 176.870 -0.072 0.000 1.074 229 L CA 1.867 56.574 54.840 -0.222 0.000 0.760 229 L CB -1.490 40.365 42.059 -0.340 0.000 0.889 229 L HN 0.625 nan 8.230 nan 0.000 0.433 230 W N 0.246 121.421 121.300 -0.208 0.000 2.444 230 W HA 0.148 4.809 4.660 0.001 0.000 0.308 230 W C 1.879 178.379 176.519 -0.032 0.000 1.183 230 W CA 1.108 58.329 57.345 -0.206 0.000 1.340 230 W CB -1.746 27.512 29.460 -0.337 0.000 1.138 230 W HN 0.492 nan 8.180 nan 0.000 0.510 231 T N -0.075 114.595 114.554 0.194 0.000 3.781 231 T HA 0.627 4.977 4.350 0.001 0.000 0.286 231 T C -0.145 174.590 174.700 0.059 0.000 1.277 231 T CA 0.175 62.343 62.100 0.114 0.000 1.136 231 T CB -0.300 68.611 68.868 0.071 0.000 1.202 231 T HN 0.163 nan 8.240 nan 0.000 0.884 232 A N 2.451 125.314 122.820 0.073 0.000 2.522 232 A HA 0.562 4.883 4.320 0.001 0.000 0.291 232 A C -1.109 176.508 177.584 0.055 0.000 1.039 232 A CA -1.120 50.943 52.037 0.042 0.000 0.643 232 A CB 0.656 19.666 19.000 0.017 0.000 1.310 232 A HN 0.511 nan 8.150 nan 0.000 0.436 233 D N 0.000 120.422 120.400 0.036 0.000 6.856 233 D HA 0.000 4.641 4.640 0.001 0.000 0.175 233 D CA 0.000 54.022 54.000 0.036 0.000 0.868 233 D CB 0.000 40.813 40.800 0.022 0.000 0.688 233 D HN 0.000 nan 8.370 nan 0.000 0.683