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 2wcp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQVNRLPFFT NHFFDTYLLI SEDTPVGSSV TQLLARDMDN DPLVFGVSGE DATA SEQUENCE EASRFFAVEP DTGVVWLRQP LDRETKSEFT VEFSVSDHQG VITRKVNIQV DATA SEQUENCE GDVNDNAPTF HNQPYSVRIP ENTPVGTPIF IVNATDPDLG AGGSVLYSFQ DATA SEQUENCE PPSPFFAIDS ARGIVTVIQE LDYEVTQAYQ LTVNATDQDK TRPLSTLANL DATA SEQUENCE AIIITDLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 Q N 2.103 121.903 119.800 -0.000 0.000 2.314 2 Q HA 0.487 4.826 4.340 -0.003 0.000 0.258 2 Q C -0.463 175.537 176.000 0.000 0.000 0.954 2 Q CA -0.346 55.458 55.803 0.000 0.000 0.890 2 Q CB 0.964 29.703 28.738 0.001 0.000 1.210 2 Q HN 0.603 nan 8.270 nan 0.000 0.410 3 V N 0.118 120.032 119.914 0.000 0.000 2.532 3 V HA 0.403 4.521 4.120 -0.003 0.000 0.295 3 V C 0.196 176.291 176.094 0.000 0.000 1.041 3 V CA -1.230 61.070 62.300 -0.000 0.000 0.926 3 V CB 1.490 33.313 31.823 -0.001 0.000 0.992 3 V HN 0.756 nan 8.190 nan 0.000 0.457 4 N N 3.848 122.548 118.700 -0.001 0.000 2.293 4 N HA -0.007 4.732 4.740 -0.003 0.000 0.253 4 N C -0.067 175.443 175.510 0.000 0.000 1.248 4 N CA 0.563 53.611 53.050 -0.002 0.000 0.845 4 N CB 0.163 38.647 38.487 -0.005 0.000 1.073 4 N HN 0.817 nan 8.380 nan 0.000 0.464 5 R N 3.222 123.724 120.500 0.004 0.000 2.229 5 R HA 0.333 4.671 4.340 -0.003 0.000 0.328 5 R C -0.172 176.133 176.300 0.008 0.000 1.009 5 R CA -0.689 55.421 56.100 0.017 0.000 0.864 5 R CB 0.791 31.113 30.300 0.036 0.000 1.085 5 R HN 0.487 nan 8.270 nan 0.000 0.453 6 L N 4.999 126.228 121.223 0.010 0.000 2.452 6 L HA 0.248 4.587 4.340 -0.003 0.000 0.267 6 L C -1.600 175.269 176.870 -0.001 0.000 1.188 6 L CA -1.758 53.072 54.840 -0.017 0.000 0.821 6 L CB 0.317 42.365 42.059 -0.018 0.000 1.102 6 L HN 0.343 nan 8.230 nan 0.000 0.470 7 P HA 0.174 nan 4.420 nan 0.000 0.272 7 P C -1.234 175.999 177.300 -0.111 0.000 1.240 7 P CA -0.024 62.949 63.100 -0.212 0.000 0.791 7 P CB 0.601 32.084 31.700 -0.361 0.000 0.978 8 F N -2.115 117.705 119.950 -0.217 0.000 2.601 8 F HA 0.594 5.119 4.527 -0.003 0.000 0.309 8 F C -0.843 174.844 175.800 -0.187 0.000 1.089 8 F CA -1.627 56.254 58.000 -0.198 0.000 0.940 8 F CB 0.538 39.486 39.000 -0.087 0.000 1.273 8 F HN -0.012 nan 8.300 nan 0.000 0.450 9 F N 1.052 121.030 119.950 0.047 0.000 2.471 9 F HA 0.369 4.894 4.527 -0.003 0.000 0.353 9 F C 1.539 177.389 175.800 0.084 0.000 1.113 9 F CA 0.336 58.334 58.000 -0.005 0.000 1.262 9 F CB 1.454 40.311 39.000 -0.238 0.000 1.146 9 F HN 0.759 nan 8.300 nan 0.000 0.578 10 T N -2.036 112.673 114.554 0.258 0.000 3.091 10 T HA 0.235 4.583 4.350 -0.003 0.000 0.277 10 T C 0.039 174.742 174.700 0.004 0.000 0.996 10 T CA -0.561 61.632 62.100 0.155 0.000 0.897 10 T CB -0.836 68.075 68.868 0.072 0.000 1.109 10 T HN 0.382 nan 8.240 nan 0.000 0.534 11 N N 1.745 120.435 118.700 -0.017 0.000 2.492 11 N HA 0.221 4.960 4.740 -0.003 0.000 0.262 11 N C 0.713 176.037 175.510 -0.310 0.000 1.202 11 N CA -0.144 52.662 53.050 -0.407 0.000 0.926 11 N CB 0.430 38.234 38.487 -1.139 0.000 1.078 11 N HN 0.386 nan 8.380 nan 0.000 0.454 12 H N 0.649 119.564 119.070 -0.258 0.000 2.495 12 H HA -0.068 4.486 4.556 -0.003 0.000 0.287 12 H C 1.135 176.381 175.328 -0.136 0.000 1.033 12 H CA 0.605 56.577 56.048 -0.126 0.000 1.307 12 H CB -0.010 29.718 29.762 -0.057 0.000 1.401 12 H HN 0.695 nan 8.280 nan 0.000 0.555 13 F N -1.141 118.796 119.950 -0.021 0.000 2.451 13 F HA -0.029 4.496 4.527 -0.002 0.000 0.299 13 F C 1.249 176.965 175.800 -0.139 0.000 1.101 13 F CA 0.282 58.192 58.000 -0.151 0.000 1.436 13 F CB -1.078 37.755 39.000 -0.279 0.000 1.074 13 F HN -0.054 nan 8.300 nan 0.000 0.553 14 F N 1.444 121.359 119.950 -0.058 0.000 2.333 14 F HA -0.098 4.428 4.527 -0.003 0.000 0.300 14 F C 1.812 177.662 175.800 0.083 0.000 1.083 14 F CA 1.273 59.308 58.000 0.058 0.000 1.395 14 F CB -0.521 38.431 39.000 -0.079 0.000 1.056 14 F HN 0.066 nan 8.300 nan 0.000 0.529 15 D N -1.390 119.143 120.400 0.222 0.000 2.367 15 D HA 0.024 4.662 4.640 -0.003 0.000 0.207 15 D C 1.761 178.142 176.300 0.135 0.000 1.034 15 D CA 1.213 55.306 54.000 0.155 0.000 0.861 15 D CB 0.137 41.003 40.800 0.110 0.000 0.943 15 D HN 0.345 nan 8.370 nan 0.000 0.515 16 T N -1.989 112.648 114.554 0.138 0.000 2.233 16 T HA 0.352 4.701 4.350 -0.003 0.000 0.172 16 T C -0.299 174.542 174.700 0.236 0.000 0.740 16 T CA -0.404 61.786 62.100 0.149 0.000 1.172 16 T CB 0.623 69.507 68.868 0.026 0.000 2.941 16 T HN 0.090 nan 8.240 nan 0.000 0.398 17 Y N -0.461 119.881 120.300 0.070 0.000 2.592 17 Y HA 0.792 5.341 4.550 -0.003 0.000 0.334 17 Y C -1.972 173.910 175.900 -0.030 0.000 1.136 17 Y CA -1.867 56.244 58.100 0.020 0.000 1.042 17 Y CB 0.739 39.202 38.460 0.005 0.000 1.325 17 Y HN 0.517 nan 8.280 nan 0.000 0.457 18 L N 3.310 124.521 121.223 -0.021 0.000 2.307 18 L HA 0.605 4.944 4.340 -0.003 0.000 0.282 18 L C -1.066 175.831 176.870 0.045 0.000 1.051 18 L CA -0.781 53.946 54.840 -0.188 0.000 0.804 18 L CB 1.377 43.165 42.059 -0.452 0.000 1.197 18 L HN 0.767 nan 8.230 nan 0.000 0.431 19 L N 6.194 127.431 121.223 0.024 0.000 2.296 19 L HA 0.637 4.975 4.340 -0.003 0.000 0.286 19 L C -1.003 175.884 176.870 0.029 0.000 1.023 19 L CA 0.111 55.014 54.840 0.106 0.000 0.812 19 L CB 0.991 43.141 42.059 0.151 0.000 1.223 19 L HN 0.489 nan 8.230 nan 0.000 0.421 20 I N 3.841 124.442 120.570 0.051 0.000 2.478 20 I HA 0.280 4.449 4.170 -0.003 0.000 0.287 20 I C -0.069 176.087 176.117 0.065 0.000 1.042 20 I CA -0.578 60.752 61.300 0.050 0.000 1.067 20 I CB 2.018 40.062 38.000 0.074 0.000 1.233 20 I HN 0.603 nan 8.210 nan 0.000 0.431 21 S N 4.059 119.791 115.700 0.053 0.000 2.549 21 S HA 0.026 4.494 4.470 -0.003 0.000 0.283 21 S C 1.370 176.003 174.600 0.056 0.000 1.320 21 S CA -0.254 57.975 58.200 0.049 0.000 1.058 21 S CB 0.606 63.829 63.200 0.038 0.000 0.882 21 S HN 0.800 nan 8.310 nan 0.000 0.498 22 E N 2.482 122.714 120.200 0.053 0.000 2.333 22 E HA -0.169 4.179 4.350 -0.003 0.000 0.198 22 E C 0.507 177.137 176.600 0.050 0.000 1.007 22 E CA 1.244 57.678 56.400 0.057 0.000 0.845 22 E CB -0.271 29.460 29.700 0.051 0.000 0.766 22 E HN 0.788 nan 8.360 nan 0.000 0.507 23 D N 0.889 121.313 120.400 0.041 0.000 2.319 23 D HA -0.031 4.607 4.640 -0.003 0.000 0.230 23 D C -0.119 176.204 176.300 0.039 0.000 1.094 23 D CA -0.059 53.963 54.000 0.036 0.000 0.856 23 D CB -0.344 40.472 40.800 0.027 0.000 0.915 23 D HN -0.142 nan 8.370 nan 0.000 0.517 24 T N 3.104 117.687 114.554 0.047 0.000 2.867 24 T HA 0.195 4.543 4.350 -0.003 0.000 0.297 24 T C -2.315 172.418 174.700 0.054 0.000 0.989 24 T CA -0.696 61.435 62.100 0.052 0.000 1.159 24 T CB 0.952 69.859 68.868 0.065 0.000 0.928 24 T HN 0.121 nan 8.240 nan 0.000 0.538 25 P HA 0.187 nan 4.420 nan 0.000 0.271 25 P C -0.275 177.066 177.300 0.068 0.000 1.218 25 P CA -0.580 62.547 63.100 0.046 0.000 0.780 25 P CB 0.405 32.124 31.700 0.032 0.000 0.901 26 V N 2.777 122.732 119.914 0.069 0.000 2.617 26 V HA 0.231 4.350 4.120 -0.003 0.000 0.304 26 V C 1.663 177.822 176.094 0.110 0.000 1.040 26 V CA 2.249 64.612 62.300 0.106 0.000 1.149 26 V CB -0.304 31.570 31.823 0.085 0.000 0.914 26 V HN 1.056 nan 8.190 nan 0.000 0.487 27 G N 3.814 112.737 108.800 0.206 0.000 2.238 27 G HA2 -0.220 3.739 3.960 -0.003 0.000 0.217 27 G HA3 -0.220 3.739 3.960 -0.003 0.000 0.217 27 G C 0.399 175.343 174.900 0.073 0.000 0.996 27 G CA 0.060 45.191 45.100 0.052 0.000 0.632 27 G HN 0.746 nan 8.290 nan 0.000 0.503 28 S N 0.695 116.476 115.700 0.135 0.000 2.562 28 S HA 0.499 4.967 4.470 -0.003 0.000 0.281 28 S C 0.701 175.415 174.600 0.189 0.000 1.333 28 S CA 0.631 58.898 58.200 0.111 0.000 1.052 28 S CB 1.569 64.823 63.200 0.090 0.000 0.884 28 S HN 1.033 nan 8.310 nan 0.000 0.506 29 S N 1.644 117.421 115.700 0.128 0.000 2.533 29 S HA 0.141 4.610 4.470 -0.003 0.000 0.282 29 S C 1.018 175.668 174.600 0.084 0.000 1.304 29 S CA -0.520 57.760 58.200 0.133 0.000 1.063 29 S CB 0.196 63.432 63.200 0.061 0.000 0.881 29 S HN 0.695 nan 8.310 nan 0.000 0.493 30 V N 2.184 122.138 119.914 0.066 0.000 3.621 30 V HA 0.441 4.560 4.120 -0.003 0.000 0.263 30 V C 0.760 176.787 176.094 -0.111 0.000 1.272 30 V CA 0.723 63.019 62.300 -0.007 0.000 1.080 30 V CB -0.333 31.505 31.823 0.024 0.000 0.816 30 V HN 0.846 nan 8.190 nan 0.000 0.451 31 T N -0.599 113.878 114.554 -0.129 0.000 2.654 31 T HA 0.342 4.690 4.350 -0.003 0.000 0.303 31 T C -2.216 172.403 174.700 -0.135 0.000 1.656 31 T CA -0.297 61.705 62.100 -0.164 0.000 0.971 31 T CB 1.833 70.496 68.868 -0.340 0.000 1.811 31 T HN 0.561 nan 8.240 nan 0.000 0.483 32 Q N 1.985 121.719 119.800 -0.109 0.000 2.274 32 Q HA 0.608 4.947 4.340 -0.003 0.000 0.268 32 Q C -1.184 174.717 176.000 -0.166 0.000 1.015 32 Q CA -0.691 55.020 55.803 -0.153 0.000 0.775 32 Q CB 1.278 29.944 28.738 -0.119 0.000 1.256 32 Q HN 0.680 nan 8.270 nan 0.000 0.442 33 L N 4.362 125.401 121.223 -0.308 0.000 2.456 33 L HA 0.284 4.623 4.340 -0.003 0.000 0.272 33 L C -0.447 176.255 176.870 -0.280 0.000 1.189 33 L CA 0.134 54.826 54.840 -0.246 0.000 0.846 33 L CB 0.281 42.143 42.059 -0.329 0.000 1.111 33 L HN 0.544 nan 8.230 nan 0.000 0.475 34 L N 3.140 124.381 121.223 0.029 0.000 2.386 34 L HA 0.862 5.200 4.340 -0.003 0.000 0.271 34 L C -0.409 176.591 176.870 0.217 0.000 0.993 34 L CA -0.421 54.451 54.840 0.054 0.000 0.819 34 L CB 1.975 44.019 42.059 -0.026 0.000 1.294 34 L HN 0.750 nan 8.230 nan 0.000 0.414 35 A N 2.940 125.849 122.820 0.148 0.000 2.606 35 A HA 0.831 5.150 4.320 -0.003 0.000 0.293 35 A C -1.437 175.993 177.584 -0.257 0.000 1.082 35 A CA -0.667 51.321 52.037 -0.082 0.000 0.685 35 A CB 2.268 21.171 19.000 -0.161 0.000 1.284 35 A HN 0.715 nan 8.150 nan 0.000 0.408 36 R N 0.731 120.861 120.500 -0.616 0.000 2.599 36 R HA 0.523 4.862 4.340 -0.003 0.000 0.295 36 R C -1.851 174.058 176.300 -0.652 0.000 0.963 36 R CA -0.473 55.248 56.100 -0.631 0.000 0.883 36 R CB 1.524 31.360 30.300 -0.774 0.000 1.171 36 R HN 0.778 nan 8.270 nan 0.000 0.450 37 D N 4.685 124.886 120.400 -0.332 0.000 2.549 37 D HA 0.146 4.785 4.640 -0.003 0.000 0.251 37 D C 0.679 176.923 176.300 -0.093 0.000 1.153 37 D CA -0.353 53.527 54.000 -0.199 0.000 0.861 37 D CB 1.512 42.209 40.800 -0.172 0.000 1.207 37 D HN 0.575 nan 8.370 nan 0.000 0.543 38 M N 1.532 121.124 119.600 -0.013 0.000 2.446 38 M HA -0.084 4.395 4.480 -0.003 0.000 0.263 38 M C 0.723 177.026 176.300 0.006 0.000 1.066 38 M CA 1.003 56.319 55.300 0.027 0.000 1.087 38 M CB 0.184 32.835 32.600 0.085 0.000 1.406 38 M HN 0.238 nan 8.290 nan 0.000 0.459 39 D N 0.095 120.489 120.400 -0.009 0.000 2.355 39 D HA -0.006 4.632 4.640 -0.003 0.000 0.218 39 D C 0.077 176.366 176.300 -0.018 0.000 1.004 39 D CA 0.380 54.373 54.000 -0.010 0.000 0.880 39 D CB -0.352 40.441 40.800 -0.012 0.000 0.911 39 D HN 0.444 nan 8.370 nan 0.000 0.528 40 N N 1.037 119.719 118.700 -0.031 0.000 2.741 40 N HA -0.127 4.612 4.740 -0.003 0.000 0.250 40 N C -1.096 174.395 175.510 -0.031 0.000 1.115 40 N CA 0.129 53.159 53.050 -0.032 0.000 0.724 40 N CB -0.304 38.173 38.487 -0.018 0.000 1.090 40 N HN 0.131 nan 8.380 nan 0.000 0.558 41 D N 0.870 121.245 120.400 -0.042 0.000 2.382 41 D HA 0.139 4.778 4.640 -0.003 0.000 0.245 41 D C -1.974 174.300 176.300 -0.043 0.000 1.120 41 D CA -0.740 53.241 54.000 -0.032 0.000 0.890 41 D CB 0.461 41.238 40.800 -0.039 0.000 1.201 41 D HN 0.137 nan 8.370 nan 0.000 0.433 42 P HA 0.100 nan 4.420 nan 0.000 0.268 42 P C -0.378 176.874 177.300 -0.080 0.000 1.205 42 P CA 0.086 63.184 63.100 -0.003 0.000 0.771 42 P CB 0.658 32.396 31.700 0.064 0.000 0.858 43 L N 2.265 123.392 121.223 -0.159 0.000 2.342 43 L HA 0.617 4.955 4.340 -0.003 0.000 0.271 43 L C -0.138 176.498 176.870 -0.391 0.000 1.008 43 L CA -1.212 53.400 54.840 -0.380 0.000 0.818 43 L CB 2.224 43.961 42.059 -0.536 0.000 1.296 43 L HN 0.058 nan 8.230 nan 0.000 0.427 44 V N 1.783 121.376 119.914 -0.534 0.000 2.656 44 V HA 0.496 4.615 4.120 -0.003 0.000 0.307 44 V C -0.810 175.048 176.094 -0.393 0.000 1.051 44 V CA -0.424 61.683 62.300 -0.321 0.000 0.893 44 V CB 2.079 33.794 31.823 -0.180 0.000 0.999 44 V HN 0.378 nan 8.190 nan 0.000 0.426 45 F N 2.057 122.018 119.950 0.019 0.000 2.507 45 F HA 0.907 5.432 4.527 -0.003 0.000 0.327 45 F C 0.783 176.659 175.800 0.126 0.000 1.068 45 F CA -0.287 57.764 58.000 0.086 0.000 0.965 45 F CB 2.292 41.355 39.000 0.104 0.000 1.192 45 F HN 0.616 nan 8.300 nan 0.000 0.476 46 G N 0.134 109.178 108.800 0.407 0.000 2.682 46 G HA2 0.550 4.508 3.960 -0.003 0.000 0.290 46 G HA3 0.550 4.508 3.960 -0.003 0.000 0.290 46 G C -2.331 172.814 174.900 0.409 0.000 1.425 46 G CA -0.818 44.470 45.100 0.314 0.000 0.807 46 G HN 0.648 nan 8.290 nan 0.000 0.482 47 V N -0.222 119.864 119.914 0.288 0.000 2.680 47 V HA 0.843 4.962 4.120 -0.003 0.000 0.309 47 V C -0.461 175.688 176.094 0.092 0.000 1.052 47 V CA -0.424 61.996 62.300 0.200 0.000 0.908 47 V CB 1.981 33.897 31.823 0.155 0.000 1.001 47 V HN 0.898 nan 8.190 nan 0.000 0.431 48 S N 3.590 119.308 115.700 0.030 0.000 2.536 48 S HA 0.990 5.459 4.470 -0.003 0.000 0.298 48 S C -0.110 174.496 174.600 0.010 0.000 1.083 48 S CA -0.040 58.180 58.200 0.033 0.000 0.995 48 S CB 1.519 64.747 63.200 0.048 0.000 1.058 48 S HN 2.035 nan 8.310 nan 0.000 0.488 49 G N 1.159 109.976 108.800 0.028 0.000 2.742 49 G HA2 -0.064 3.895 3.960 -0.003 0.000 0.686 49 G HA3 -0.064 3.895 3.960 -0.003 0.000 0.686 49 G C 0.038 174.968 174.900 0.050 0.000 1.220 49 G CA -0.128 44.993 45.100 0.036 0.000 0.783 49 G HN 0.691 nan 8.290 nan 0.000 0.646 50 E N 0.243 120.476 120.200 0.054 0.000 2.031 50 E HA -0.148 4.200 4.350 -0.003 0.000 0.193 50 E C 1.954 178.605 176.600 0.086 0.000 0.994 50 E CA 1.570 58.003 56.400 0.055 0.000 0.800 50 E CB -0.019 29.709 29.700 0.047 0.000 0.752 50 E HN 0.667 nan 8.360 nan 0.000 0.447 51 E N -0.069 120.212 120.200 0.134 0.000 2.047 51 E HA -0.205 4.143 4.350 -0.003 0.000 0.191 51 E C 2.010 178.801 176.600 0.319 0.000 0.987 51 E CA 1.010 57.559 56.400 0.249 0.000 0.799 51 E CB -0.208 29.658 29.700 0.276 0.000 0.752 51 E HN 0.334 nan 8.360 nan 0.000 0.449 52 A N 0.581 123.544 122.820 0.239 0.000 1.908 52 A HA -0.185 4.134 4.320 -0.003 0.000 0.218 52 A C 2.352 180.048 177.584 0.187 0.000 1.181 52 A CA 2.007 54.188 52.037 0.240 0.000 0.627 52 A CB -0.594 18.451 19.000 0.073 0.000 0.818 52 A HN 0.298 nan 8.150 nan 0.000 0.445 53 S N -0.836 114.918 115.700 0.090 0.000 2.453 53 S HA -0.063 4.405 4.470 -0.003 0.000 0.231 53 S C 1.950 176.518 174.600 -0.053 0.000 1.005 53 S CA 0.931 59.145 58.200 0.024 0.000 0.949 53 S CB -0.204 63.007 63.200 0.018 0.000 0.774 53 S HN 0.596 nan 8.310 nan 0.000 0.510 54 R N -0.175 120.287 120.500 -0.063 0.000 2.093 54 R HA 0.093 4.432 4.340 -0.003 0.000 0.224 54 R C 1.458 177.487 176.300 -0.450 0.000 1.101 54 R CA 1.095 57.054 56.100 -0.235 0.000 0.979 54 R CB -0.261 29.878 30.300 -0.268 0.000 0.877 54 R HN 0.394 nan 8.270 nan 0.000 0.441 55 F N -0.769 118.960 119.950 -0.369 0.000 2.473 55 F HA 0.137 4.663 4.527 -0.003 0.000 0.294 55 F C 0.371 175.518 175.800 -1.089 0.000 1.103 55 F CA 0.471 57.993 58.000 -0.796 0.000 1.442 55 F CB 0.348 38.623 39.000 -1.209 0.000 1.097 55 F HN -0.196 nan 8.300 nan 0.000 0.547 56 F N -0.612 119.254 119.950 -0.141 0.000 2.563 56 F HA 0.697 5.222 4.527 -0.002 0.000 0.316 56 F C -0.005 175.568 175.800 -0.378 0.000 1.076 56 F CA -1.602 56.248 58.000 -0.250 0.000 0.921 56 F CB 1.211 40.124 39.000 -0.145 0.000 1.209 56 F HN -0.284 nan 8.300 nan 0.000 0.462 57 A N 1.178 123.687 122.820 -0.518 0.000 2.469 57 A HA 0.938 5.256 4.320 -0.003 0.000 0.299 57 A C -1.785 175.510 177.584 -0.482 0.000 1.098 57 A CA -0.812 50.843 52.037 -0.638 0.000 0.737 57 A CB 1.767 20.053 19.000 -1.189 0.000 1.312 57 A HN 0.539 nan 8.150 nan 0.000 0.414 58 V N 1.262 121.104 119.914 -0.119 0.000 2.638 58 V HA 0.364 4.483 4.120 -0.003 0.000 0.306 58 V C -0.343 175.869 176.094 0.196 0.000 1.052 58 V CA -0.742 61.600 62.300 0.069 0.000 0.885 58 V CB 1.785 33.706 31.823 0.162 0.000 0.999 58 V HN 0.919 nan 8.190 nan 0.000 0.424 59 E N 5.927 126.277 120.200 0.250 0.000 2.265 59 E HA 0.185 4.534 4.350 -0.003 0.000 0.272 59 E C -1.871 174.860 176.600 0.218 0.000 1.067 59 E CA -1.899 54.649 56.400 0.246 0.000 0.900 59 E CB 1.848 31.669 29.700 0.202 0.000 1.017 59 E HN 0.338 nan 8.360 nan 0.000 0.431 60 P HA -0.125 nan 4.420 nan 0.000 0.216 60 P C 0.403 177.869 177.300 0.277 0.000 1.150 60 P CA 1.109 64.347 63.100 0.230 0.000 0.837 60 P CB 0.450 32.250 31.700 0.167 0.000 0.786 61 D N -2.049 118.483 120.400 0.220 0.000 2.216 61 D HA -0.046 4.593 4.640 -0.003 0.000 0.208 61 D C 1.908 178.359 176.300 0.252 0.000 0.960 61 D CA 1.712 55.839 54.000 0.213 0.000 0.861 61 D CB -0.680 40.200 40.800 0.133 0.000 0.985 61 D HN 0.258 nan 8.370 nan 0.000 0.493 62 T N -2.874 111.775 114.554 0.158 0.000 3.051 62 T HA 0.269 4.617 4.350 -0.003 0.000 0.255 62 T C 1.747 176.360 174.700 -0.146 0.000 1.085 62 T CA 0.969 63.100 62.100 0.052 0.000 1.109 62 T CB 0.443 69.324 68.868 0.023 0.000 0.921 62 T HN 0.182 nan 8.240 nan 0.000 0.488 63 G N 1.008 109.691 108.800 -0.196 0.000 2.162 63 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.260 63 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.260 63 G C 0.127 174.825 174.900 -0.337 0.000 0.976 63 G CA 0.057 44.755 45.100 -0.670 0.000 0.655 63 G HN 0.727 nan 8.290 nan 0.000 0.533 64 V N 0.821 120.663 119.914 -0.120 0.000 2.585 64 V HA 0.334 4.452 4.120 -0.003 0.000 0.296 64 V C 1.019 177.141 176.094 0.047 0.000 1.035 64 V CA 0.000 62.283 62.300 -0.028 0.000 1.084 64 V CB 1.562 33.415 31.823 0.051 0.000 0.953 64 V HN 0.287 nan 8.190 nan 0.000 0.483 65 V N 6.261 126.164 119.914 -0.018 0.000 2.394 65 V HA 0.506 4.624 4.120 -0.003 0.000 0.282 65 V C -0.150 176.032 176.094 0.145 0.000 1.031 65 V CA -0.501 61.787 62.300 -0.021 0.000 0.881 65 V CB 1.219 32.923 31.823 -0.198 0.000 0.982 65 V HN 0.972 nan 8.190 nan 0.000 0.451 66 W N 4.380 125.730 121.300 0.084 0.000 2.962 66 W HA 0.701 5.360 4.660 -0.003 0.000 0.341 66 W C -1.510 175.093 176.519 0.140 0.000 1.155 66 W CA -1.758 55.638 57.345 0.085 0.000 1.165 66 W CB 1.622 31.106 29.460 0.040 0.000 1.435 66 W HN 0.434 nan 8.180 nan 0.000 0.546 67 L N 3.704 125.149 121.223 0.368 0.000 2.369 67 L HA 0.246 4.584 4.340 -0.003 0.000 0.279 67 L C 1.505 178.461 176.870 0.144 0.000 1.108 67 L CA 0.404 55.336 54.840 0.153 0.000 0.852 67 L CB 0.582 42.731 42.059 0.151 0.000 1.169 67 L HN 0.697 nan 8.230 nan 0.000 0.452 68 R N 2.049 122.447 120.500 -0.170 0.000 2.206 68 R HA 0.217 4.556 4.340 -0.003 0.000 0.198 68 R C -0.173 176.062 176.300 -0.109 0.000 0.986 68 R CA 0.327 56.341 56.100 -0.143 0.000 1.029 68 R CB 0.487 30.541 30.300 -0.410 0.000 0.966 68 R HN 0.634 nan 8.270 nan 0.000 0.487 69 Q N 0.235 119.914 119.800 -0.203 0.000 2.421 69 Q HA 0.412 4.750 4.340 -0.003 0.000 0.280 69 Q C -2.690 173.286 176.000 -0.039 0.000 1.085 69 Q CA -2.433 53.254 55.803 -0.192 0.000 0.807 69 Q CB 2.271 30.706 28.738 -0.505 0.000 1.405 69 Q HN 0.014 nan 8.270 nan 0.000 0.419 70 P HA 0.155 nan 4.420 nan 0.000 0.268 70 P C -0.401 177.003 177.300 0.174 0.000 1.205 70 P CA 0.049 63.195 63.100 0.076 0.000 0.771 70 P CB 0.505 32.240 31.700 0.058 0.000 0.858 71 L N 2.164 123.467 121.223 0.133 0.000 2.399 71 L HA 0.531 4.869 4.340 -0.003 0.000 0.265 71 L C 0.438 177.378 176.870 0.118 0.000 1.089 71 L CA -0.130 54.795 54.840 0.142 0.000 0.802 71 L CB 0.685 42.802 42.059 0.097 0.000 1.180 71 L HN 0.327 nan 8.230 nan 0.000 0.454 72 D N 0.214 120.679 120.400 0.108 0.000 2.365 72 D HA 0.139 4.777 4.640 -0.003 0.000 0.235 72 D C 0.490 176.814 176.300 0.041 0.000 1.368 72 D CA -0.496 53.546 54.000 0.070 0.000 1.001 72 D CB 1.045 41.889 40.800 0.073 0.000 1.364 72 D HN 0.389 nan 8.370 nan 0.000 0.577 73 R N 1.905 122.424 120.500 0.031 0.000 2.127 73 R HA -0.143 4.196 4.340 -0.003 0.000 0.238 73 R C 0.567 176.857 176.300 -0.015 0.000 1.134 73 R CA 1.431 57.535 56.100 0.007 0.000 0.975 73 R CB 0.381 30.686 30.300 0.009 0.000 0.865 73 R HN 0.308 nan 8.270 nan 0.000 0.447 74 E N -1.180 119.018 120.200 -0.004 0.000 2.427 74 E HA -0.038 4.311 4.350 -0.003 0.000 0.196 74 E C 1.361 177.953 176.600 -0.014 0.000 1.028 74 E CA 1.095 57.489 56.400 -0.009 0.000 0.864 74 E CB 0.313 30.013 29.700 0.001 0.000 0.813 74 E HN 0.273 nan 8.360 nan 0.000 0.514 75 T N -0.383 114.163 114.554 -0.012 0.000 3.004 75 T HA 0.107 4.455 4.350 -0.003 0.000 0.243 75 T C 0.566 175.222 174.700 -0.074 0.000 1.020 75 T CA 0.372 62.460 62.100 -0.020 0.000 1.145 75 T CB 0.311 69.190 68.868 0.019 0.000 0.876 75 T HN -0.110 nan 8.240 nan 0.000 0.449 76 K N 1.377 121.709 120.400 -0.114 0.000 2.615 76 K HA 0.303 4.622 4.320 -0.003 0.000 0.249 76 K C 0.431 176.896 176.600 -0.224 0.000 0.977 76 K CA -0.228 55.908 56.287 -0.252 0.000 0.833 76 K CB 1.293 33.516 32.500 -0.461 0.000 1.208 76 K HN 0.071 nan 8.250 nan 0.000 0.443 77 S N 2.416 118.000 115.700 -0.192 0.000 2.524 77 S HA 0.044 4.512 4.470 -0.003 0.000 0.216 77 S C 0.017 174.557 174.600 -0.100 0.000 0.987 77 S CA 0.114 58.249 58.200 -0.109 0.000 0.909 77 S CB -0.344 62.803 63.200 -0.089 0.000 0.781 77 S HN 0.718 nan 8.310 nan 0.000 0.521 78 E N -0.968 119.106 120.200 -0.210 0.000 2.423 78 E HA 0.623 4.972 4.350 -0.003 0.000 0.280 78 E C -1.812 174.597 176.600 -0.318 0.000 1.030 78 E CA -1.121 55.209 56.400 -0.116 0.000 0.812 78 E CB 0.627 30.274 29.700 -0.088 0.000 1.313 78 E HN 0.177 nan 8.360 nan 0.000 0.456 79 F N 0.037 119.943 119.950 -0.072 0.000 2.576 79 F HA 0.453 4.979 4.527 -0.003 0.000 0.313 79 F C -0.329 175.429 175.800 -0.071 0.000 1.078 79 F CA -0.859 57.100 58.000 -0.067 0.000 0.921 79 F CB 2.926 41.911 39.000 -0.024 0.000 1.232 79 F HN 0.310 nan 8.300 nan 0.000 0.459 80 T N 2.818 117.436 114.554 0.107 0.000 2.756 80 T HA 0.566 4.915 4.350 -0.003 0.000 0.290 80 T C -0.673 174.031 174.700 0.007 0.000 0.985 80 T CA -0.471 61.654 62.100 0.041 0.000 0.955 80 T CB 0.930 69.811 68.868 0.022 0.000 0.930 80 T HN 0.246 nan 8.240 nan 0.000 0.451 81 V N 3.523 123.373 119.914 -0.106 0.000 2.555 81 V HA 0.422 4.540 4.120 -0.003 0.000 0.302 81 V C 0.087 175.964 176.094 -0.361 0.000 1.038 81 V CA -0.945 61.176 62.300 -0.299 0.000 0.887 81 V CB 1.948 33.409 31.823 -0.604 0.000 0.991 81 V HN 0.822 nan 8.190 nan 0.000 0.434 82 E N 3.324 123.338 120.200 -0.310 0.000 2.109 82 E HA 0.499 4.848 4.350 -0.003 0.000 0.278 82 E C -1.547 174.906 176.600 -0.245 0.000 0.954 82 E CA -0.434 55.862 56.400 -0.173 0.000 0.779 82 E CB 0.776 30.456 29.700 -0.034 0.000 1.093 82 E HN 0.478 nan 8.360 nan 0.000 0.401 83 F N 1.775 121.816 119.950 0.153 0.000 2.432 83 F HA 0.376 4.901 4.527 -0.003 0.000 0.329 83 F C 0.608 176.626 175.800 0.363 0.000 1.076 83 F CA -0.571 57.559 58.000 0.217 0.000 1.018 83 F CB 1.879 40.995 39.000 0.194 0.000 1.201 83 F HN 0.354 nan 8.300 nan 0.000 0.489 84 S N 0.892 116.985 115.700 0.655 0.000 2.568 84 S HA 0.863 5.331 4.470 -0.003 0.000 0.293 84 S C -1.363 173.478 174.600 0.401 0.000 1.089 84 S CA -0.797 57.686 58.200 0.471 0.000 0.945 84 S CB 1.846 65.189 63.200 0.239 0.000 1.077 84 S HN 0.701 nan 8.310 nan 0.000 0.485 85 V N 1.053 120.958 119.914 -0.015 0.000 2.808 85 V HA 0.848 4.966 4.120 -0.003 0.000 0.308 85 V C -0.985 174.882 176.094 -0.378 0.000 1.099 85 V CA -0.048 62.001 62.300 -0.419 0.000 0.920 85 V CB 1.980 33.283 31.823 -0.866 0.000 1.014 85 V HN 1.238 nan 8.190 nan 0.000 0.425 86 S N 3.148 118.588 115.700 -0.434 0.000 2.541 86 S HA 0.559 5.027 4.470 -0.003 0.000 0.280 86 S C -0.485 173.848 174.600 -0.445 0.000 1.112 86 S CA -0.063 57.927 58.200 -0.350 0.000 0.925 86 S CB 1.873 64.905 63.200 -0.281 0.000 1.067 86 S HN 1.012 nan 8.310 nan 0.000 0.479 87 D N 2.160 122.369 120.400 -0.318 0.000 2.427 87 D HA 0.200 4.839 4.640 -0.003 0.000 0.224 87 D C 0.499 176.717 176.300 -0.138 0.000 1.157 87 D CA -0.149 53.694 54.000 -0.260 0.000 0.828 87 D CB -0.549 40.163 40.800 -0.147 0.000 0.974 87 D HN 0.717 nan 8.370 nan 0.000 0.498 88 H N -0.857 118.166 119.070 -0.078 0.000 3.642 88 H HA -0.177 4.378 4.556 -0.003 0.000 0.185 88 H C 0.686 175.992 175.328 -0.038 0.000 0.992 88 H CA 1.518 57.536 56.048 -0.050 0.000 1.216 88 H CB -1.351 28.386 29.762 -0.042 0.000 1.055 88 H HN 0.415 nan 8.280 nan 0.000 0.351 89 Q N 0.033 119.855 119.800 0.038 0.000 2.391 89 Q HA 0.349 4.687 4.340 -0.003 0.000 0.243 89 Q C 1.260 177.257 176.000 -0.005 0.000 0.874 89 Q CA 0.733 56.546 55.803 0.017 0.000 0.950 89 Q CB 1.817 30.559 28.738 0.008 0.000 1.103 89 Q HN 0.356 nan 8.270 nan 0.000 0.544 90 G N -0.047 108.733 108.800 -0.033 0.000 2.690 90 G HA2 0.499 4.457 3.960 -0.003 0.000 0.291 90 G HA3 0.499 4.457 3.960 -0.003 0.000 0.291 90 G C -2.116 172.744 174.900 -0.067 0.000 1.403 90 G CA -0.364 44.714 45.100 -0.037 0.000 0.864 90 G HN -0.045 nan 8.290 nan 0.000 0.480 91 V N 1.428 121.313 119.914 -0.048 0.000 2.531 91 V HA 0.666 4.784 4.120 -0.003 0.000 0.301 91 V C -0.996 175.079 176.094 -0.032 0.000 1.034 91 V CA -0.952 61.315 62.300 -0.056 0.000 0.865 91 V CB 1.323 33.130 31.823 -0.027 0.000 0.995 91 V HN 0.590 nan 8.190 nan 0.000 0.424 92 I N 6.013 126.550 120.570 -0.054 0.000 2.377 92 I HA 0.537 4.705 4.170 -0.003 0.000 0.293 92 I C 0.388 176.563 176.117 0.096 0.000 0.987 92 I CA 0.015 61.307 61.300 -0.013 0.000 1.185 92 I CB 2.019 39.967 38.000 -0.087 0.000 1.341 92 I HN 0.852 nan 8.210 nan 0.000 0.455 93 T N 4.533 119.177 114.554 0.151 0.000 2.924 93 T HA 0.810 5.159 4.350 -0.003 0.000 0.291 93 T C -0.401 174.423 174.700 0.207 0.000 1.045 93 T CA -0.912 61.333 62.100 0.243 0.000 1.015 93 T CB 2.867 71.825 68.868 0.151 0.000 1.103 93 T HN 0.653 nan 8.240 nan 0.000 0.496 94 R N 0.316 120.922 120.500 0.178 0.000 2.643 94 R HA 0.467 4.806 4.340 -0.003 0.000 0.269 94 R C -1.256 175.132 176.300 0.146 0.000 1.037 94 R CA -0.818 55.287 56.100 0.007 0.000 0.894 94 R CB 1.942 31.981 30.300 -0.436 0.000 1.238 94 R HN 0.692 nan 8.270 nan 0.000 0.459 95 K N 1.477 121.982 120.400 0.175 0.000 2.110 95 K HA 0.532 4.851 4.320 -0.003 0.000 0.263 95 K C -1.209 175.593 176.600 0.337 0.000 0.975 95 K CA -0.741 55.664 56.287 0.197 0.000 0.895 95 K CB 2.227 34.787 32.500 0.100 0.000 1.060 95 K HN 0.228 nan 8.250 nan 0.000 0.448 96 V N 1.888 121.928 119.914 0.211 0.000 2.841 96 V HA 0.301 4.419 4.120 -0.003 0.000 0.310 96 V C -1.505 174.623 176.094 0.058 0.000 1.090 96 V CA -0.842 61.559 62.300 0.168 0.000 0.930 96 V CB 2.074 33.949 31.823 0.086 0.000 1.014 96 V HN 0.831 nan 8.190 nan 0.000 0.425 97 N N 5.094 123.846 118.700 0.087 0.000 2.444 97 N HA 0.483 5.222 4.740 -0.003 0.000 0.271 97 N C -0.871 174.676 175.510 0.061 0.000 1.069 97 N CA -0.212 52.881 53.050 0.071 0.000 0.965 97 N CB 0.774 39.315 38.487 0.091 0.000 1.092 97 N HN 0.682 nan 8.380 nan 0.000 0.476 98 I N 2.837 123.431 120.570 0.040 0.000 2.362 98 I HA 0.220 4.388 4.170 -0.003 0.000 0.289 98 I C -0.232 175.947 176.117 0.105 0.000 0.994 98 I CA -0.871 60.450 61.300 0.035 0.000 1.158 98 I CB 1.476 39.439 38.000 -0.062 0.000 1.315 98 I HN 0.336 nan 8.210 nan 0.000 0.451 99 Q N 5.376 125.237 119.800 0.102 0.000 2.257 99 Q HA 0.386 4.724 4.340 -0.003 0.000 0.255 99 Q C -0.610 175.443 176.000 0.089 0.000 0.920 99 Q CA -0.630 55.202 55.803 0.048 0.000 0.927 99 Q CB 2.714 31.418 28.738 -0.056 0.000 1.229 99 Q HN 0.381 nan 8.270 nan 0.000 0.433 100 V N 2.109 122.073 119.914 0.084 0.000 2.385 100 V HA 0.352 4.471 4.120 -0.003 0.000 0.269 100 V C 0.770 176.895 176.094 0.051 0.000 1.043 100 V CA -0.564 61.792 62.300 0.093 0.000 0.906 100 V CB 0.977 32.868 31.823 0.114 0.000 0.995 100 V HN 0.806 nan 8.190 nan 0.000 0.467 101 G N 2.865 111.698 108.800 0.055 0.000 2.432 101 G HA2 0.346 4.304 3.960 -0.003 0.000 0.257 101 G HA3 0.346 4.304 3.960 -0.003 0.000 0.257 101 G C -0.516 174.402 174.900 0.030 0.000 1.238 101 G CA -0.267 44.857 45.100 0.040 0.000 0.838 101 G HN 0.742 nan 8.290 nan 0.000 0.547 102 D N -0.197 120.214 120.400 0.019 0.000 2.302 102 D HA 0.378 5.016 4.640 -0.003 0.000 0.248 102 D C 0.407 176.715 176.300 0.014 0.000 1.094 102 D CA -0.005 54.002 54.000 0.013 0.000 0.897 102 D CB 1.538 42.340 40.800 0.003 0.000 1.200 102 D HN 0.368 nan 8.370 nan 0.000 0.429 103 V N 1.322 121.244 119.914 0.013 0.000 3.001 103 V HA 0.543 4.662 4.120 -0.003 0.000 0.314 103 V C -0.260 175.837 176.094 0.005 0.000 1.099 103 V CA -1.192 61.114 62.300 0.011 0.000 0.989 103 V CB 1.780 33.612 31.823 0.015 0.000 1.040 103 V HN 0.530 nan 8.190 nan 0.000 0.434 104 N N 2.781 121.481 118.700 0.001 0.000 2.549 104 N HA 0.214 4.953 4.740 -0.003 0.000 0.267 104 N C 0.043 175.552 175.510 -0.002 0.000 1.182 104 N CA 0.287 53.335 53.050 -0.005 0.000 1.019 104 N CB 0.037 38.519 38.487 -0.009 0.000 1.380 104 N HN 0.912 nan 8.380 nan 0.000 0.505 105 D N 0.269 120.669 120.400 -0.000 0.000 2.513 105 D HA 0.111 4.749 4.640 -0.003 0.000 0.222 105 D C -0.814 175.487 176.300 0.001 0.000 1.210 105 D CA -0.293 53.709 54.000 0.004 0.000 0.825 105 D CB -0.537 40.270 40.800 0.011 0.000 1.037 105 D HN 0.235 nan 8.370 nan 0.000 0.506 106 N N 0.252 118.948 118.700 -0.007 0.000 2.284 106 N HA 0.628 5.366 4.740 -0.003 0.000 0.300 106 N C -0.903 174.593 175.510 -0.024 0.000 1.047 106 N CA -0.677 52.367 53.050 -0.011 0.000 0.821 106 N CB 2.208 40.688 38.487 -0.011 0.000 1.337 106 N HN 0.171 nan 8.380 nan 0.000 0.482 107 A N 2.041 124.846 122.820 -0.024 0.000 2.287 107 A HA 0.629 4.948 4.320 -0.003 0.000 0.273 107 A C -2.304 175.237 177.584 -0.072 0.000 1.091 107 A CA -1.221 50.792 52.037 -0.040 0.000 0.817 107 A CB -0.035 18.953 19.000 -0.020 0.000 1.069 107 A HN 0.450 nan 8.150 nan 0.000 0.492 108 P HA 0.279 nan 4.420 nan 0.000 0.272 108 P C -0.546 176.617 177.300 -0.228 0.000 1.223 108 P CA 0.252 63.228 63.100 -0.207 0.000 0.784 108 P CB 0.669 32.175 31.700 -0.324 0.000 0.923 109 T N 2.597 116.987 114.554 -0.272 0.000 2.792 109 T HA 0.463 4.811 4.350 -0.003 0.000 0.280 109 T C -0.394 173.998 174.700 -0.513 0.000 0.990 109 T CA -0.190 61.745 62.100 -0.276 0.000 0.960 109 T CB 0.060 68.812 68.868 -0.193 0.000 0.939 109 T HN 0.052 nan 8.240 nan 0.000 0.439 110 F N 3.491 123.300 119.950 -0.235 0.000 2.427 110 F HA 0.307 4.833 4.527 -0.002 0.000 0.352 110 F C 1.348 176.982 175.800 -0.276 0.000 1.100 110 F CA -0.392 57.521 58.000 -0.145 0.000 1.191 110 F CB 0.652 39.674 39.000 0.036 0.000 1.128 110 F HN 0.473 nan 8.300 nan 0.000 0.533 111 H N 1.848 121.129 119.070 0.353 0.000 2.502 111 H HA 0.287 4.842 4.556 -0.003 0.000 0.338 111 H C 0.132 175.630 175.328 0.284 0.000 1.155 111 H CA -1.017 55.169 56.048 0.230 0.000 1.237 111 H CB 1.086 30.945 29.762 0.162 0.000 1.534 111 H HN 0.661 nan 8.280 nan 0.000 0.523 112 N N 0.679 119.553 118.700 0.290 0.000 2.780 112 N HA -0.184 4.554 4.740 -0.003 0.000 0.248 112 N C -0.469 175.137 175.510 0.160 0.000 1.102 112 N CA 0.089 53.281 53.050 0.238 0.000 0.697 112 N CB -0.690 37.966 38.487 0.282 0.000 1.028 112 N HN 0.567 nan 8.380 nan 0.000 0.554 113 Q N 0.663 120.391 119.800 -0.120 0.000 2.382 113 Q HA 0.324 4.662 4.340 -0.003 0.000 0.229 113 Q C -1.727 174.207 176.000 -0.109 0.000 1.006 113 Q CA -1.087 54.494 55.803 -0.370 0.000 0.916 113 Q CB 0.336 28.794 28.738 -0.468 0.000 1.235 113 Q HN 0.190 nan 8.270 nan 0.000 0.512 114 P HA 0.061 nan 4.420 nan 0.000 0.278 114 P C -1.460 175.835 177.300 -0.007 0.000 1.238 114 P CA 0.014 63.029 63.100 -0.141 0.000 0.794 114 P CB 0.439 32.099 31.700 -0.067 0.000 0.955 115 Y N 0.912 121.187 120.300 -0.041 0.000 2.367 115 Y HA 0.360 4.908 4.550 -0.003 0.000 0.342 115 Y C 1.030 176.780 175.900 -0.250 0.000 0.979 115 Y CA -0.484 57.553 58.100 -0.106 0.000 1.161 115 Y CB 1.311 39.621 38.460 -0.250 0.000 1.155 115 Y HN 0.432 nan 8.280 nan 0.000 0.503 116 S N 2.994 118.685 115.700 -0.015 0.000 2.533 116 S HA 0.712 5.181 4.470 -0.003 0.000 0.271 116 S C -1.760 172.837 174.600 -0.006 0.000 1.143 116 S CA -0.787 57.363 58.200 -0.084 0.000 0.891 116 S CB 1.835 65.030 63.200 -0.009 0.000 1.105 116 S HN 0.473 nan 8.310 nan 0.000 0.468 117 V N 2.766 122.647 119.914 -0.056 0.000 2.888 117 V HA 0.704 4.822 4.120 -0.003 0.000 0.309 117 V C -1.500 174.614 176.094 0.033 0.000 1.114 117 V CA -0.783 61.552 62.300 0.059 0.000 0.940 117 V CB 2.204 34.113 31.823 0.143 0.000 1.021 117 V HN 1.069 nan 8.190 nan 0.000 0.426 118 R N 6.361 126.898 120.500 0.062 0.000 2.338 118 R HA 0.768 5.106 4.340 -0.003 0.000 0.317 118 R C -0.624 175.721 176.300 0.074 0.000 0.968 118 R CA -0.437 55.700 56.100 0.062 0.000 0.849 118 R CB 1.625 31.958 30.300 0.054 0.000 1.128 118 R HN 0.799 nan 8.270 nan 0.000 0.448 119 I N -0.747 119.877 120.570 0.089 0.000 2.730 119 I HA 0.637 4.805 4.170 -0.003 0.000 0.298 119 I C -2.690 173.485 176.117 0.096 0.000 1.089 119 I CA -3.178 58.179 61.300 0.096 0.000 1.041 119 I CB 2.655 40.730 38.000 0.124 0.000 1.235 119 I HN 0.357 nan 8.210 nan 0.000 0.423 120 P HA 0.127 nan 4.420 nan 0.000 0.274 120 P C 0.036 177.385 177.300 0.081 0.000 1.231 120 P CA -0.085 63.048 63.100 0.056 0.000 0.790 120 P CB 0.798 32.516 31.700 0.031 0.000 0.951 121 E N 1.784 122.031 120.200 0.079 0.000 2.338 121 E HA -0.182 4.166 4.350 -0.003 0.000 0.197 121 E C 0.712 177.360 176.600 0.080 0.000 1.007 121 E CA 0.750 57.215 56.400 0.107 0.000 0.849 121 E CB -0.634 29.144 29.700 0.130 0.000 0.774 121 E HN 0.336 nan 8.360 nan 0.000 0.506 122 N N 1.021 119.754 118.700 0.055 0.000 2.314 122 N HA -0.029 4.709 4.740 -0.003 0.000 0.200 122 N C -0.458 175.079 175.510 0.045 0.000 1.135 122 N CA 0.024 53.100 53.050 0.044 0.000 0.835 122 N CB -0.111 38.394 38.487 0.029 0.000 0.989 122 N HN -0.131 nan 8.380 nan 0.000 0.478 123 T N 4.046 118.636 114.554 0.059 0.000 2.829 123 T HA 0.150 4.498 4.350 -0.003 0.000 0.293 123 T C -2.291 172.440 174.700 0.051 0.000 0.970 123 T CA -0.584 61.553 62.100 0.061 0.000 1.168 123 T CB 0.915 69.835 68.868 0.087 0.000 0.911 123 T HN 0.298 nan 8.240 nan 0.000 0.535 124 P HA 0.257 nan 4.420 nan 0.000 0.276 124 P C -0.212 177.100 177.300 0.020 0.000 1.244 124 P CA -0.637 62.478 63.100 0.026 0.000 0.801 124 P CB 0.506 32.219 31.700 0.021 0.000 1.006 125 V N 1.164 121.080 119.914 0.003 0.000 2.694 125 V HA 0.237 4.355 4.120 -0.003 0.000 0.306 125 V C 1.799 177.895 176.094 0.003 0.000 1.054 125 V CA 2.087 64.380 62.300 -0.011 0.000 1.161 125 V CB -0.552 31.254 31.823 -0.028 0.000 0.916 125 V HN 1.094 nan 8.190 nan 0.000 0.490 126 G N 3.643 112.450 108.800 0.011 0.000 2.213 126 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.236 126 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.236 126 G C 0.325 175.247 174.900 0.037 0.000 0.991 126 G CA 0.036 45.149 45.100 0.022 0.000 0.629 126 G HN 0.763 nan 8.290 nan 0.000 0.517 127 T N 4.592 119.174 114.554 0.047 0.000 2.834 127 T HA 0.488 4.836 4.350 -0.003 0.000 0.298 127 T C -2.089 172.657 174.700 0.077 0.000 0.966 127 T CA -0.255 61.879 62.100 0.056 0.000 1.141 127 T CB 1.782 70.687 68.868 0.061 0.000 0.905 127 T HN 0.240 nan 8.240 nan 0.000 0.535 128 P HA 0.235 nan 4.420 nan 0.000 0.276 128 P C 0.490 177.837 177.300 0.079 0.000 1.235 128 P CA -0.263 62.877 63.100 0.067 0.000 0.772 128 P CB 0.500 32.219 31.700 0.031 0.000 0.871 129 I N -0.670 119.971 120.570 0.118 0.000 4.403 129 I HA 0.497 4.665 4.170 -0.003 0.000 0.331 129 I C -0.329 175.910 176.117 0.203 0.000 1.327 129 I CA -0.024 61.361 61.300 0.142 0.000 1.175 129 I CB 0.392 38.491 38.000 0.166 0.000 1.165 129 I HN 0.059 nan 8.210 nan 0.000 0.413 130 F N 1.448 121.378 119.950 -0.035 0.000 2.688 130 F HA 0.610 5.135 4.527 -0.002 0.000 0.308 130 F C -1.803 173.924 175.800 -0.122 0.000 1.117 130 F CA -0.747 57.200 58.000 -0.088 0.000 0.976 130 F CB 2.069 40.999 39.000 -0.118 0.000 1.291 130 F HN -0.224 nan 8.300 nan 0.000 0.439 131 I N 5.571 125.823 120.570 -0.530 0.000 2.410 131 I HA 0.411 4.580 4.170 -0.003 0.000 0.286 131 I C -0.971 174.881 176.117 -0.441 0.000 1.009 131 I CA -1.043 60.042 61.300 -0.358 0.000 1.111 131 I CB 1.716 39.540 38.000 -0.294 0.000 1.262 131 I HN 0.190 nan 8.210 nan 0.000 0.443 132 V N 5.414 125.160 119.914 -0.281 0.000 2.546 132 V HA 0.291 4.409 4.120 -0.003 0.000 0.284 132 V C -0.120 175.849 176.094 -0.209 0.000 1.050 132 V CA -0.358 61.790 62.300 -0.253 0.000 0.981 132 V CB 1.575 33.287 31.823 -0.186 0.000 0.990 132 V HN 0.754 nan 8.190 nan 0.000 0.474 133 N N 2.841 121.591 118.700 0.084 0.000 2.352 133 N HA 0.693 5.432 4.740 -0.003 0.000 0.291 133 N C -0.931 174.760 175.510 0.301 0.000 1.040 133 N CA -0.168 53.001 53.050 0.197 0.000 0.864 133 N CB 1.892 40.472 38.487 0.156 0.000 1.440 133 N HN 0.891 nan 8.380 nan 0.000 0.483 134 A N 1.832 124.776 122.820 0.206 0.000 2.365 134 A HA 0.761 5.079 4.320 -0.003 0.000 0.318 134 A C -0.277 177.276 177.584 -0.051 0.000 1.091 134 A CA -0.563 51.367 52.037 -0.178 0.000 0.763 134 A CB 0.796 19.366 19.000 -0.717 0.000 1.248 134 A HN 0.676 nan 8.150 nan 0.000 0.442 135 T N -0.973 113.552 114.554 -0.048 0.000 2.940 135 T HA 0.718 5.067 4.350 -0.003 0.000 0.288 135 T C -1.220 173.454 174.700 -0.043 0.000 1.033 135 T CA -0.622 61.504 62.100 0.043 0.000 1.033 135 T CB 1.913 70.914 68.868 0.221 0.000 1.079 135 T HN 0.513 nan 8.240 nan 0.000 0.496 136 D N 1.611 121.990 120.400 -0.035 0.000 2.602 136 D HA 0.317 4.955 4.640 -0.003 0.000 0.245 136 D C -2.006 174.279 176.300 -0.024 0.000 1.325 136 D CA -1.991 51.979 54.000 -0.050 0.000 0.952 136 D CB 2.395 43.144 40.800 -0.085 0.000 1.317 136 D HN 0.310 nan 8.370 nan 0.000 0.577 137 P HA 0.100 nan 4.420 nan 0.000 0.249 137 P C -0.051 177.241 177.300 -0.013 0.000 1.229 137 P CA -0.010 63.086 63.100 -0.007 0.000 0.788 137 P CB 0.742 32.443 31.700 0.002 0.000 1.072 138 D N 0.483 120.873 120.400 -0.018 0.000 2.371 138 D HA 0.159 4.798 4.640 -0.003 0.000 0.242 138 D C 0.768 177.056 176.300 -0.019 0.000 1.218 138 D CA 0.030 54.020 54.000 -0.017 0.000 0.945 138 D CB 1.048 41.837 40.800 -0.018 0.000 1.137 138 D HN 0.028 nan 8.370 nan 0.000 0.464 139 L N -0.115 121.098 121.223 -0.016 0.000 2.375 139 L HA 0.421 4.759 4.340 -0.003 0.000 0.268 139 L C 1.532 178.392 176.870 -0.017 0.000 1.058 139 L CA -0.426 54.405 54.840 -0.017 0.000 0.803 139 L CB 0.909 42.960 42.059 -0.014 0.000 1.212 139 L HN 0.661 nan 8.230 nan 0.000 0.451 140 G N 1.162 109.952 108.800 -0.017 0.000 2.582 140 G HA2 -0.360 3.598 3.960 -0.003 0.000 0.288 140 G HA3 -0.360 3.598 3.960 -0.003 0.000 0.288 140 G C 0.859 175.745 174.900 -0.022 0.000 1.247 140 G CA 0.551 45.641 45.100 -0.017 0.000 0.972 140 G HN 0.946 nan 8.290 nan 0.000 0.557 141 A N -0.575 122.233 122.820 -0.021 0.000 1.972 141 A HA 0.254 4.573 4.320 -0.003 0.000 0.219 141 A C 2.879 180.443 177.584 -0.034 0.000 1.169 141 A CA 2.573 54.594 52.037 -0.026 0.000 0.635 141 A CB -1.046 17.941 19.000 -0.021 0.000 0.810 141 A HN 2.245 nan 8.150 nan 0.000 0.446 142 G N -1.065 107.719 108.800 -0.028 0.000 2.559 142 G HA2 0.162 4.121 3.960 -0.003 0.000 0.216 142 G HA3 0.162 4.121 3.960 -0.003 0.000 0.216 142 G C 1.091 175.966 174.900 -0.040 0.000 1.126 142 G CA 1.029 46.110 45.100 -0.032 0.000 0.778 142 G HN 0.768 nan 8.290 nan 0.000 0.543 143 G N -0.709 108.067 108.800 -0.040 0.000 3.277 143 G HA2 0.334 4.292 3.960 -0.003 0.000 0.243 143 G HA3 0.334 4.292 3.960 -0.003 0.000 0.243 143 G C 0.287 175.152 174.900 -0.057 0.000 1.107 143 G CA 0.483 45.556 45.100 -0.045 0.000 0.771 143 G HN 0.371 nan 8.290 nan 0.000 0.544 144 S N 0.621 116.281 115.700 -0.066 0.000 2.498 144 S HA 0.563 5.032 4.470 -0.003 0.000 0.324 144 S C -0.306 174.222 174.600 -0.120 0.000 1.071 144 S CA -0.437 57.718 58.200 -0.075 0.000 1.113 144 S CB 1.078 64.246 63.200 -0.054 0.000 0.976 144 S HN -0.040 nan 8.310 nan 0.000 0.462 145 V N 6.786 126.595 119.914 -0.175 0.000 2.567 145 V HA 0.502 4.620 4.120 -0.003 0.000 0.289 145 V C -0.021 175.840 176.094 -0.387 0.000 1.049 145 V CA -0.542 61.568 62.300 -0.316 0.000 0.969 145 V CB 1.372 32.927 31.823 -0.446 0.000 0.995 145 V HN 0.793 nan 8.190 nan 0.000 0.471 146 L N 4.486 125.472 121.223 -0.394 0.000 2.365 146 L HA 0.583 4.922 4.340 -0.003 0.000 0.273 146 L C -1.316 175.322 176.870 -0.386 0.000 1.000 146 L CA -0.679 53.976 54.840 -0.309 0.000 0.819 146 L CB 2.042 44.023 42.059 -0.131 0.000 1.284 146 L HN 0.546 nan 8.230 nan 0.000 0.418 147 Y N 0.697 120.977 120.300 -0.034 0.000 2.446 147 Y HA 0.615 5.163 4.550 -0.003 0.000 0.338 147 Y C 0.389 176.240 175.900 -0.083 0.000 1.055 147 Y CA -0.556 57.519 58.100 -0.041 0.000 1.101 147 Y CB 2.243 40.666 38.460 -0.061 0.000 1.221 147 Y HN 0.567 nan 8.280 nan 0.000 0.460 148 S N 0.737 116.475 115.700 0.063 0.000 2.596 148 S HA 0.681 5.150 4.470 -0.003 0.000 0.270 148 S C -1.626 172.930 174.600 -0.073 0.000 1.155 148 S CA -1.026 57.156 58.200 -0.029 0.000 0.827 148 S CB 1.117 64.344 63.200 0.045 0.000 1.130 148 S HN 0.258 nan 8.310 nan 0.000 0.467 149 F N 1.323 121.339 119.950 0.111 0.000 2.404 149 F HA 0.555 5.081 4.527 -0.002 0.000 0.345 149 F C 0.771 176.618 175.800 0.078 0.000 1.110 149 F CA -0.183 57.871 58.000 0.090 0.000 1.130 149 F CB 1.303 40.354 39.000 0.085 0.000 1.129 149 F HN 0.569 nan 8.300 nan 0.000 0.500 150 Q N 4.996 124.962 119.800 0.277 0.000 2.350 150 Q HA 0.289 4.628 4.340 -0.003 0.000 0.255 150 Q C -2.524 173.556 176.000 0.133 0.000 0.951 150 Q CA -1.991 53.913 55.803 0.168 0.000 0.751 150 Q CB 2.511 31.325 28.738 0.127 0.000 1.296 150 Q HN 0.321 nan 8.270 nan 0.000 0.453 151 P HA 0.220 nan 4.420 nan 0.000 0.272 151 P C -2.591 174.796 177.300 0.145 0.000 1.240 151 P CA -1.298 61.866 63.100 0.106 0.000 0.791 151 P CB 0.024 31.768 31.700 0.074 0.000 0.978 152 P HA 0.116 nan 4.420 nan 0.000 0.271 152 P C -0.267 177.098 177.300 0.108 0.000 1.233 152 P CA 0.043 63.248 63.100 0.175 0.000 0.789 152 P CB 0.329 32.109 31.700 0.132 0.000 0.951 153 S N 0.566 116.324 115.700 0.096 0.000 2.500 153 S HA 0.519 4.988 4.470 -0.003 0.000 0.301 153 S C -1.978 172.647 174.600 0.042 0.000 1.092 153 S CA -1.691 56.534 58.200 0.043 0.000 1.030 153 S CB 0.847 63.995 63.200 -0.088 0.000 1.031 153 S HN 0.257 nan 8.310 nan 0.000 0.483 154 P HA 0.210 nan 4.420 nan 0.000 0.245 154 P C 0.480 177.532 177.300 -0.413 0.000 1.206 154 P CA 0.393 63.393 63.100 -0.166 0.000 0.781 154 P CB -0.024 31.558 31.700 -0.195 0.000 0.994 155 F N -1.256 118.534 119.950 -0.266 0.000 2.622 155 F HA 0.280 4.806 4.527 -0.002 0.000 0.288 155 F C 0.887 176.073 175.800 -1.024 0.000 1.120 155 F CA 0.298 57.899 58.000 -0.666 0.000 1.423 155 F CB 0.169 38.604 39.000 -0.941 0.000 1.127 155 F HN -0.294 nan 8.300 nan 0.000 0.588 156 F N -0.589 119.329 119.950 -0.054 0.000 2.599 156 F HA 0.705 5.231 4.527 -0.003 0.000 0.311 156 F C -0.087 175.814 175.800 0.168 0.000 1.076 156 F CA -1.549 56.445 58.000 -0.010 0.000 0.937 156 F CB 1.195 40.108 39.000 -0.146 0.000 1.282 156 F HN -0.291 nan 8.300 nan 0.000 0.460 157 A N 2.126 125.219 122.820 0.455 0.000 2.413 157 A HA 0.877 5.195 4.320 -0.003 0.000 0.307 157 A C -1.669 176.121 177.584 0.344 0.000 1.087 157 A CA -0.774 51.504 52.037 0.402 0.000 0.750 157 A CB 1.667 20.777 19.000 0.185 0.000 1.296 157 A HN 0.851 nan 8.150 nan 0.000 0.423 158 I N 1.141 121.752 120.570 0.068 0.000 2.498 158 I HA 0.277 4.445 4.170 -0.003 0.000 0.290 158 I C -0.904 175.172 176.117 -0.069 0.000 1.032 158 I CA -0.570 60.636 61.300 -0.156 0.000 1.073 158 I CB 1.461 39.067 38.000 -0.656 0.000 1.251 158 I HN 0.777 nan 8.210 nan 0.000 0.426 159 D N 4.840 125.219 120.400 -0.035 0.000 2.383 159 D HA 0.007 4.646 4.640 -0.003 0.000 0.252 159 D C 1.121 177.457 176.300 0.060 0.000 1.166 159 D CA 0.232 54.238 54.000 0.011 0.000 0.879 159 D CB 1.467 42.273 40.800 0.009 0.000 1.164 159 D HN 0.702 nan 8.370 nan 0.000 0.462 160 S N 3.221 118.965 115.700 0.074 0.000 2.399 160 S HA -0.144 4.324 4.470 -0.003 0.000 0.231 160 S C 1.754 176.457 174.600 0.171 0.000 1.022 160 S CA 0.906 59.173 58.200 0.111 0.000 0.983 160 S CB 0.021 63.251 63.200 0.049 0.000 0.803 160 S HN 0.517 nan 8.310 nan 0.000 0.480 161 A N 1.757 124.656 122.820 0.132 0.000 1.956 161 A HA 0.316 4.635 4.320 -0.003 0.000 0.212 161 A C 2.294 180.003 177.584 0.209 0.000 1.188 161 A CA 0.378 52.491 52.037 0.127 0.000 0.675 161 A CB -0.151 18.884 19.000 0.059 0.000 0.845 161 A HN 0.513 nan 8.150 nan 0.000 0.455 162 R N -1.607 118.977 120.500 0.139 0.000 2.265 162 R HA 0.248 4.586 4.340 -0.003 0.000 0.194 162 R C 1.254 177.504 176.300 -0.083 0.000 0.931 162 R CA 0.573 56.707 56.100 0.057 0.000 1.032 162 R CB 0.150 30.456 30.300 0.009 0.000 0.980 162 R HN 0.620 nan 8.270 nan 0.000 0.497 163 G N 1.689 110.358 108.800 -0.219 0.000 2.155 163 G HA2 -0.281 3.678 3.960 -0.003 0.000 0.257 163 G HA3 -0.281 3.678 3.960 -0.003 0.000 0.257 163 G C 0.141 174.837 174.900 -0.341 0.000 0.983 163 G CA -0.044 44.634 45.100 -0.703 0.000 0.676 163 G HN 0.229 nan 8.290 nan 0.000 0.528 164 I N 1.174 121.645 120.570 -0.166 0.000 2.436 164 I HA 0.287 4.456 4.170 -0.003 0.000 0.289 164 I C 0.761 176.866 176.117 -0.020 0.000 1.083 164 I CA -0.510 60.742 61.300 -0.079 0.000 1.372 164 I CB 1.249 39.225 38.000 -0.039 0.000 1.408 164 I HN -0.104 nan 8.210 nan 0.000 0.516 165 V N 6.043 125.985 119.914 0.046 0.000 2.432 165 V HA 0.345 4.464 4.120 -0.003 0.000 0.275 165 V C 0.464 176.669 176.094 0.185 0.000 1.043 165 V CA -0.330 62.064 62.300 0.156 0.000 0.925 165 V CB 1.352 33.311 31.823 0.227 0.000 0.985 165 V HN 0.867 nan 8.190 nan 0.000 0.466 166 T N 1.668 116.357 114.554 0.225 0.000 2.908 166 T HA 0.682 5.030 4.350 -0.003 0.000 0.290 166 T C -0.515 174.338 174.700 0.255 0.000 1.034 166 T CA -0.795 61.421 62.100 0.192 0.000 1.010 166 T CB 1.716 70.651 68.868 0.112 0.000 1.068 166 T HN 0.224 nan 8.240 nan 0.000 0.481 167 V N 3.180 123.197 119.914 0.173 0.000 2.572 167 V HA 0.212 4.331 4.120 -0.003 0.000 0.291 167 V C 1.367 177.421 176.094 -0.067 0.000 1.039 167 V CA -0.106 62.192 62.300 -0.005 0.000 1.055 167 V CB 0.251 32.076 31.823 0.004 0.000 0.969 167 V HN 0.944 nan 8.190 nan 0.000 0.482 168 I N 1.307 121.770 120.570 -0.177 0.000 4.288 168 I HA 0.434 4.603 4.170 -0.003 0.000 0.331 168 I C 0.544 176.546 176.117 -0.192 0.000 1.322 168 I CA 0.212 61.431 61.300 -0.135 0.000 1.149 168 I CB 0.430 38.374 38.000 -0.093 0.000 1.112 168 I HN 0.610 nan 8.210 nan 0.000 0.403 169 Q N 2.159 121.801 119.800 -0.264 0.000 2.359 169 Q HA 0.354 4.692 4.340 -0.003 0.000 0.274 169 Q C -0.943 175.011 176.000 -0.077 0.000 1.074 169 Q CA -0.655 54.997 55.803 -0.252 0.000 0.810 169 Q CB 2.352 30.736 28.738 -0.591 0.000 1.342 169 Q HN 0.267 nan 8.270 nan 0.000 0.427 170 E N 2.024 122.213 120.200 -0.018 0.000 2.534 170 E HA -0.030 4.319 4.350 -0.003 0.000 0.264 170 E C -0.526 176.174 176.600 0.167 0.000 0.981 170 E CA 0.524 56.957 56.400 0.056 0.000 0.948 170 E CB 0.523 30.252 29.700 0.048 0.000 0.934 170 E HN 0.381 nan 8.360 nan 0.000 0.459 171 L N 2.018 123.321 121.223 0.132 0.000 2.400 171 L HA 0.428 4.766 4.340 -0.003 0.000 0.264 171 L C 0.078 177.026 176.870 0.131 0.000 1.061 171 L CA -0.532 54.397 54.840 0.149 0.000 0.799 171 L CB 0.878 43.015 42.059 0.129 0.000 1.240 171 L HN 0.481 nan 8.230 nan 0.000 0.461 172 D N -0.893 119.578 120.400 0.118 0.000 2.318 172 D HA 0.037 4.676 4.640 -0.003 0.000 0.233 172 D C 0.005 176.361 176.300 0.093 0.000 1.348 172 D CA -0.460 53.602 54.000 0.104 0.000 0.983 172 D CB 0.673 41.524 40.800 0.084 0.000 1.416 172 D HN 0.462 nan 8.370 nan 0.000 0.558 173 Y N 3.295 123.601 120.300 0.009 0.000 2.241 173 Y HA -0.169 4.379 4.550 -0.003 0.000 0.286 173 Y C 1.627 177.509 175.900 -0.029 0.000 1.166 173 Y CA 2.047 60.142 58.100 -0.010 0.000 1.203 173 Y CB 0.404 38.865 38.460 0.001 0.000 0.977 173 Y HN 0.438 nan 8.280 nan 0.000 0.529 174 E N -0.926 119.309 120.200 0.059 0.000 2.106 174 E HA -0.172 4.176 4.350 -0.003 0.000 0.192 174 E C 2.197 178.729 176.600 -0.112 0.000 0.984 174 E CA 1.491 57.874 56.400 -0.028 0.000 0.806 174 E CB -0.135 29.588 29.700 0.038 0.000 0.750 174 E HN 0.371 nan 8.360 nan 0.000 0.458 175 V N 0.450 120.310 119.914 -0.089 0.000 2.273 175 V HA -0.079 4.039 4.120 -0.003 0.000 0.242 175 V C 0.952 176.921 176.094 -0.207 0.000 1.035 175 V CA 1.293 63.528 62.300 -0.107 0.000 1.013 175 V CB 0.140 31.934 31.823 -0.047 0.000 0.652 175 V HN 0.133 nan 8.190 nan 0.000 0.452 176 T N -0.547 113.843 114.554 -0.274 0.000 2.949 176 T HA 0.363 4.711 4.350 -0.003 0.000 0.300 176 T C 0.032 174.477 174.700 -0.426 0.000 0.988 176 T CA -0.396 61.444 62.100 -0.433 0.000 0.993 176 T CB 2.057 70.516 68.868 -0.681 0.000 0.984 176 T HN 0.131 nan 8.240 nan 0.000 0.442 177 Q N 1.373 120.898 119.800 -0.457 0.000 2.376 177 Q HA 0.527 4.866 4.340 -0.003 0.000 0.206 177 Q C 0.602 176.475 176.000 -0.211 0.000 0.921 177 Q CA 0.278 55.842 55.803 -0.399 0.000 0.911 177 Q CB 0.610 29.048 28.738 -0.500 0.000 1.032 177 Q HN 0.792 nan 8.270 nan 0.000 0.510 178 A N -0.550 122.079 122.820 -0.320 0.000 2.549 178 A HA 0.711 5.030 4.320 -0.003 0.000 0.297 178 A C -1.789 175.549 177.584 -0.409 0.000 1.061 178 A CA -0.640 51.267 52.037 -0.217 0.000 0.690 178 A CB 0.978 19.896 19.000 -0.137 0.000 1.287 178 A HN 0.116 nan 8.150 nan 0.000 0.402 179 Y N 0.521 120.748 120.300 -0.122 0.000 2.446 179 Y HA 0.587 5.136 4.550 -0.002 0.000 0.345 179 Y C 0.044 175.844 175.900 -0.166 0.000 0.984 179 Y CA -0.589 57.430 58.100 -0.135 0.000 1.058 179 Y CB 2.268 40.656 38.460 -0.120 0.000 1.220 179 Y HN 0.531 nan 8.280 nan 0.000 0.455 180 Q N 3.891 123.695 119.800 0.006 0.000 2.381 180 Q HA 0.496 4.834 4.340 -0.003 0.000 0.263 180 Q C -1.223 174.742 176.000 -0.058 0.000 1.030 180 Q CA -0.305 55.469 55.803 -0.049 0.000 0.772 180 Q CB 2.060 30.768 28.738 -0.049 0.000 1.232 180 Q HN 0.699 nan 8.270 nan 0.000 0.476 181 L N 0.879 122.034 121.223 -0.112 0.000 2.322 181 L HA 0.663 5.002 4.340 -0.003 0.000 0.269 181 L C 0.144 177.014 176.870 -0.001 0.000 1.012 181 L CA -0.773 53.987 54.840 -0.133 0.000 0.815 181 L CB 1.989 43.810 42.059 -0.398 0.000 1.295 181 L HN 0.314 nan 8.230 nan 0.000 0.438 182 T N 1.256 115.868 114.554 0.098 0.000 2.815 182 T HA 0.424 4.772 4.350 -0.003 0.000 0.289 182 T C -0.314 174.546 174.700 0.267 0.000 1.000 182 T CA -0.383 61.793 62.100 0.127 0.000 0.958 182 T CB 1.631 70.549 68.868 0.084 0.000 0.944 182 T HN 0.166 nan 8.240 nan 0.000 0.442 183 V N 4.237 124.263 119.914 0.187 0.000 2.465 183 V HA 0.383 4.502 4.120 -0.003 0.000 0.279 183 V C 0.337 176.562 176.094 0.218 0.000 1.045 183 V CA -0.900 61.513 62.300 0.187 0.000 0.938 183 V CB 1.246 33.150 31.823 0.134 0.000 0.986 183 V HN 0.837 nan 8.190 nan 0.000 0.467 184 N N 3.105 121.947 118.700 0.236 0.000 2.419 184 N HA 0.631 5.369 4.740 -0.003 0.000 0.277 184 N C -0.532 175.138 175.510 0.267 0.000 1.006 184 N CA -0.275 52.922 53.050 0.245 0.000 0.923 184 N CB 1.381 39.954 38.487 0.143 0.000 1.140 184 N HN 0.884 nan 8.380 nan 0.000 0.488 185 A N 2.637 125.621 122.820 0.274 0.000 2.287 185 A HA 0.536 4.855 4.320 -0.003 0.000 0.317 185 A C -0.335 177.182 177.584 -0.111 0.000 1.220 185 A CA -0.581 51.423 52.037 -0.055 0.000 0.835 185 A CB 1.039 19.833 19.000 -0.343 0.000 1.180 185 A HN 0.563 nan 8.150 nan 0.000 0.500 186 T N 1.605 116.066 114.554 -0.155 0.000 2.863 186 T HA 0.546 4.894 4.350 -0.003 0.000 0.285 186 T C -0.425 174.188 174.700 -0.145 0.000 1.009 186 T CA -0.559 61.475 62.100 -0.110 0.000 0.989 186 T CB 0.745 69.578 68.868 -0.058 0.000 1.004 186 T HN 0.790 nan 8.240 nan 0.000 0.455 187 D N 2.597 122.931 120.400 -0.110 0.000 2.398 187 D HA 0.201 4.840 4.640 -0.003 0.000 0.247 187 D C 0.281 176.537 176.300 -0.074 0.000 1.227 187 D CA -0.334 53.605 54.000 -0.100 0.000 0.980 187 D CB 0.474 41.228 40.800 -0.078 0.000 1.106 187 D HN 0.526 nan 8.370 nan 0.000 0.493 188 Q N -0.754 119.008 119.800 -0.063 0.000 2.225 188 Q HA 0.133 4.471 4.340 -0.003 0.000 0.259 188 Q C -0.897 175.084 176.000 -0.031 0.000 0.872 188 Q CA -0.375 55.401 55.803 -0.045 0.000 1.042 188 Q CB 0.200 28.912 28.738 -0.045 0.000 1.142 188 Q HN 0.487 nan 8.270 nan 0.000 0.463 189 D N 0.356 120.738 120.400 -0.029 0.000 2.425 189 D HA -0.027 4.611 4.640 -0.003 0.000 0.247 189 D C 0.585 176.876 176.300 -0.015 0.000 1.147 189 D CA 0.290 54.278 54.000 -0.020 0.000 0.879 189 D CB 1.017 41.807 40.800 -0.017 0.000 1.179 189 D HN -0.101 nan 8.370 nan 0.000 0.456 190 K N 1.151 121.545 120.400 -0.011 0.000 2.116 190 K HA -0.018 4.300 4.320 -0.003 0.000 0.203 190 K C 1.967 178.564 176.600 -0.005 0.000 1.052 190 K CA 1.477 57.760 56.287 -0.008 0.000 0.952 190 K CB -0.564 31.933 32.500 -0.006 0.000 0.729 190 K HN 0.574 nan 8.250 nan 0.000 0.446 191 T N -2.040 112.511 114.554 -0.004 0.000 2.983 191 T HA 0.088 4.436 4.350 -0.003 0.000 0.250 191 T C 1.051 175.750 174.700 -0.002 0.000 1.037 191 T CA 0.045 62.144 62.100 -0.002 0.000 1.142 191 T CB 0.080 68.948 68.868 0.000 0.000 0.876 191 T HN 0.047 nan 8.240 nan 0.000 0.455 192 R N 2.291 122.789 120.500 -0.004 0.000 2.639 192 R HA 0.367 4.705 4.340 -0.003 0.000 0.273 192 R C -3.006 173.290 176.300 -0.007 0.000 1.732 192 R CA -2.085 54.013 56.100 -0.003 0.000 1.586 192 R CB 1.313 31.613 30.300 -0.001 0.000 1.263 192 R HN 0.277 nan 8.270 nan 0.000 0.615 193 P HA 0.067 nan 4.420 nan 0.000 0.271 193 P C -0.703 176.589 177.300 -0.014 0.000 1.218 193 P CA 0.106 63.196 63.100 -0.016 0.000 0.780 193 P CB 1.116 32.806 31.700 -0.017 0.000 0.901 194 L N 1.719 122.929 121.223 -0.022 0.000 2.354 194 L HA 0.608 4.946 4.340 -0.003 0.000 0.269 194 L C 0.504 177.358 176.870 -0.027 0.000 1.005 194 L CA -0.499 54.331 54.840 -0.018 0.000 0.819 194 L CB 2.102 44.149 42.059 -0.019 0.000 1.311 194 L HN 0.507 nan 8.230 nan 0.000 0.423 195 S N 0.242 115.937 115.700 -0.010 0.000 2.607 195 S HA 0.847 5.316 4.470 -0.003 0.000 0.273 195 S C -0.847 173.774 174.600 0.036 0.000 1.148 195 S CA -0.705 57.494 58.200 -0.001 0.000 0.833 195 S CB 2.383 65.592 63.200 0.014 0.000 1.130 195 S HN 0.507 nan 8.310 nan 0.000 0.470 196 T N 1.224 115.829 114.554 0.086 0.000 2.900 196 T HA 0.580 4.929 4.350 -0.003 0.000 0.303 196 T C -1.091 173.819 174.700 0.350 0.000 1.142 196 T CA -0.704 61.505 62.100 0.183 0.000 1.007 196 T CB 1.108 70.080 68.868 0.173 0.000 1.156 196 T HN 0.633 nan 8.240 nan 0.000 0.490 197 L N 1.552 122.937 121.223 0.270 0.000 2.334 197 L HA 0.910 5.248 4.340 -0.003 0.000 0.273 197 L C -0.196 176.648 176.870 -0.044 0.000 1.013 197 L CA -1.044 53.893 54.840 0.161 0.000 0.816 197 L CB 1.696 43.801 42.059 0.077 0.000 1.278 197 L HN 0.828 nan 8.230 nan 0.000 0.431 198 A N 1.841 124.462 122.820 -0.333 0.000 2.486 198 A HA 0.527 4.845 4.320 -0.003 0.000 0.300 198 A C -1.181 176.250 177.584 -0.255 0.000 1.048 198 A CA -0.635 51.072 52.037 -0.549 0.000 0.696 198 A CB 1.641 19.784 19.000 -1.429 0.000 1.278 198 A HN 0.706 nan 8.150 nan 0.000 0.405 199 N N 0.269 118.857 118.700 -0.187 0.000 2.529 199 N HA 0.499 5.237 4.740 -0.003 0.000 0.278 199 N C -0.942 174.533 175.510 -0.058 0.000 1.146 199 N CA -0.118 52.873 53.050 -0.098 0.000 0.980 199 N CB 0.927 39.356 38.487 -0.096 0.000 1.124 199 N HN 0.616 nan 8.380 nan 0.000 0.458 200 L N 3.029 124.213 121.223 -0.064 0.000 2.372 200 L HA 0.717 5.056 4.340 -0.003 0.000 0.274 200 L C -1.102 175.651 176.870 -0.194 0.000 0.988 200 L CA -0.738 54.014 54.840 -0.148 0.000 0.833 200 L CB 1.142 43.091 42.059 -0.184 0.000 1.236 200 L HN 0.628 nan 8.230 nan 0.000 0.410 201 A N 6.567 129.271 122.820 -0.193 0.000 2.276 201 A HA 0.731 5.049 4.320 -0.003 0.000 0.300 201 A C -0.478 176.985 177.584 -0.202 0.000 1.235 201 A CA -0.313 51.629 52.037 -0.158 0.000 0.867 201 A CB -0.016 18.925 19.000 -0.099 0.000 1.137 201 A HN 0.702 nan 8.150 nan 0.000 0.527 202 I N 3.913 124.372 120.570 -0.185 0.000 2.354 202 I HA 0.304 4.473 4.170 -0.003 0.000 0.286 202 I C -0.680 175.443 176.117 0.010 0.000 1.007 202 I CA -0.130 61.070 61.300 -0.167 0.000 1.167 202 I CB 1.272 39.014 38.000 -0.430 0.000 1.320 202 I HN 0.497 nan 8.210 nan 0.000 0.458 203 I N 6.725 127.310 120.570 0.025 0.000 2.336 203 I HA 0.332 4.501 4.170 -0.003 0.000 0.292 203 I C -0.165 176.024 176.117 0.121 0.000 0.991 203 I CA -0.663 60.674 61.300 0.062 0.000 1.227 203 I CB 1.221 39.246 38.000 0.041 0.000 1.366 203 I HN 0.313 nan 8.210 nan 0.000 0.466 204 I N 5.327 125.997 120.570 0.168 0.000 2.365 204 I HA 0.275 4.443 4.170 -0.003 0.000 0.291 204 I C 0.610 176.907 176.117 0.302 0.000 1.004 204 I CA -0.297 61.144 61.300 0.236 0.000 1.311 204 I CB 1.156 39.320 38.000 0.273 0.000 1.401 204 I HN 0.552 nan 8.210 nan 0.000 0.491 205 T N 1.698 116.354 114.554 0.170 0.000 2.888 205 T HA 0.456 4.804 4.350 -0.003 0.000 0.284 205 T C -0.411 174.169 174.700 -0.199 0.000 1.017 205 T CA -0.946 61.158 62.100 0.008 0.000 1.022 205 T CB 2.208 71.072 68.868 -0.006 0.000 1.013 205 T HN 0.611 nan 8.240 nan 0.000 0.465 206 D N 3.495 123.524 120.400 -0.618 0.000 2.210 206 D HA 0.113 4.752 4.640 -0.003 0.000 0.249 206 D C 0.949 177.077 176.300 -0.286 0.000 1.078 206 D CA -0.769 52.848 54.000 -0.638 0.000 0.875 206 D CB 1.263 41.347 40.800 -1.195 0.000 1.175 206 D HN 0.241 nan 8.370 nan 0.000 0.440 207 L N 1.583 122.709 121.223 -0.162 0.000 1.990 207 L HA -0.029 4.309 4.340 -0.003 0.000 0.213 207 L C 1.056 177.871 176.870 -0.092 0.000 1.072 207 L CA 1.844 56.630 54.840 -0.090 0.000 0.755 207 L CB -1.500 40.530 42.059 -0.048 0.000 0.889 207 L HN 0.785 nan 8.230 nan 0.000 0.432 208 E N 0.000 120.141 120.200 -0.099 0.000 2.725 208 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 208 E CA 0.000 56.349 56.400 -0.085 0.000 0.976 208 E CB 0.000 29.666 29.700 -0.056 0.000 0.812 208 E HN 0.000 nan 8.360 nan 0.000 0.440