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 3ibn_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.354 175.328 0.044 0.000 0.993 3 H CA 0.000 56.055 56.048 0.012 0.000 1.023 3 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 4 H N 2.460 121.369 119.070 -0.269 0.000 2.551 4 H HA 0.226 4.774 4.556 -0.014 0.000 0.358 4 H C 0.335 175.451 175.328 -0.354 0.000 1.151 4 H CA 0.063 55.969 56.048 -0.237 0.000 1.374 4 H CB 0.698 30.301 29.762 -0.265 0.000 1.473 4 H HN 0.557 nan 8.280 nan 0.000 0.574 5 W N 4.026 125.111 121.300 -0.357 0.000 2.137 5 W HA 0.461 5.114 4.660 -0.012 0.000 0.344 5 W C -0.560 175.844 176.519 -0.192 0.000 1.286 5 W CA -0.042 57.161 57.345 -0.237 0.000 1.240 5 W CB -0.212 28.972 29.460 -0.460 0.000 1.141 5 W HN 0.726 nan 8.180 nan 0.000 0.579 6 G N 1.381 110.232 108.800 0.086 0.000 2.793 6 G HA2 0.404 4.334 3.960 -0.050 0.000 0.248 6 G HA3 0.404 4.334 3.960 -0.050 0.000 0.248 6 G C -1.777 173.058 174.900 -0.110 0.000 1.198 6 G CA -0.696 44.253 45.100 -0.251 0.000 0.865 6 G HN 0.457 nan 8.290 nan 0.000 0.534 7 Y N 0.713 120.957 120.300 -0.094 0.000 2.675 7 Y HA 0.457 4.969 4.550 -0.062 0.000 0.248 7 Y C 1.487 177.316 175.900 -0.118 0.000 1.161 7 Y CA -0.255 57.813 58.100 -0.054 0.000 1.203 7 Y CB 0.974 39.402 38.460 -0.054 0.000 1.262 7 Y HN 0.653 nan 8.280 nan 0.000 0.544 8 G N 0.195 108.982 108.800 -0.021 0.000 2.563 8 G HA2 0.099 4.029 3.960 -0.050 0.000 0.283 8 G HA3 0.099 4.029 3.960 -0.050 0.000 0.283 8 G C 0.871 175.768 174.900 -0.005 0.000 1.309 8 G CA -0.435 44.665 45.100 0.000 0.000 1.022 8 G HN 0.201 nan 8.290 nan 0.000 0.501 9 K N -1.338 119.056 120.400 -0.010 0.000 2.148 9 K HA -0.098 4.192 4.320 -0.050 0.000 0.204 9 K C 1.713 178.155 176.600 -0.263 0.000 1.050 9 K CA 1.390 57.589 56.287 -0.148 0.000 0.942 9 K CB -0.057 32.294 32.500 -0.247 0.000 0.724 9 K HN 0.626 nan 8.250 nan 0.000 0.446 10 H N -1.124 117.924 119.070 -0.038 0.000 2.622 10 H HA 0.095 4.619 4.556 -0.052 0.000 0.269 10 H C 0.377 175.371 175.328 -0.557 0.000 0.977 10 H CA 0.545 56.430 56.048 -0.273 0.000 1.179 10 H CB 0.480 30.182 29.762 -0.100 0.000 1.458 10 H HN 0.355 nan 8.280 nan 0.000 0.531 11 N N -0.295 118.332 118.700 -0.122 0.000 2.184 11 N HA 0.110 4.820 4.740 -0.050 0.000 0.234 11 N C 0.768 176.388 175.510 0.183 0.000 1.282 11 N CA 0.228 53.268 53.050 -0.017 0.000 0.877 11 N CB -0.019 38.343 38.487 -0.208 0.000 1.184 11 N HN 0.164 nan 8.380 nan 0.000 0.510 12 G N 1.445 110.298 108.800 0.089 0.000 2.570 12 G HA2 0.249 4.178 3.960 -0.050 0.000 0.276 12 G HA3 0.249 4.178 3.960 -0.050 0.000 0.276 12 G C -1.462 172.966 174.900 -0.786 0.000 1.346 12 G CA -0.956 44.046 45.100 -0.163 0.000 1.034 12 G HN -0.049 nan 8.290 nan 0.000 0.512 13 P HA -0.103 nan 4.420 nan 0.000 0.217 13 P C 1.459 178.234 177.300 -0.876 0.000 1.148 13 P CA 1.077 63.038 63.100 -1.899 0.000 0.834 13 P CB 0.225 31.196 31.700 -1.216 0.000 0.783 14 E N -2.014 117.881 120.200 -0.508 0.000 2.516 14 E HA -0.112 4.208 4.350 -0.050 0.000 0.199 14 E C 1.391 177.853 176.600 -0.231 0.000 1.069 14 E CA 0.805 57.016 56.400 -0.314 0.000 0.876 14 E CB -0.590 28.919 29.700 -0.318 0.000 0.843 14 E HN 0.542 nan 8.360 nan 0.000 0.530 15 H N -2.080 116.949 119.070 -0.068 0.000 2.729 15 H HA 0.026 4.553 4.556 -0.049 0.000 0.263 15 H C 1.268 176.712 175.328 0.193 0.000 0.961 15 H CA -0.040 56.062 56.048 0.090 0.000 1.217 15 H CB 0.174 30.021 29.762 0.141 0.000 1.447 15 H HN 0.186 nan 8.280 nan 0.000 0.496 16 W N 2.126 123.522 121.300 0.160 0.000 2.325 16 W HA -0.196 4.434 4.660 -0.049 0.000 0.299 16 W C 2.500 179.104 176.519 0.141 0.000 1.215 16 W CA 1.575 58.999 57.345 0.132 0.000 1.244 16 W CB -1.439 28.012 29.460 -0.015 0.000 1.140 16 W HN 0.579 nan 8.180 nan 0.000 0.523 17 H N -0.497 118.750 119.070 0.295 0.000 2.426 17 H HA -0.118 4.408 4.556 -0.050 0.000 0.298 17 H C 1.911 177.322 175.328 0.137 0.000 1.107 17 H CA 2.119 58.277 56.048 0.182 0.000 1.298 17 H CB -0.731 29.082 29.762 0.085 0.000 1.377 17 H HN 0.062 nan 8.280 nan 0.000 0.519 18 K N 0.103 120.164 120.400 -0.564 0.000 2.026 18 K HA -0.129 4.161 4.320 -0.050 0.000 0.208 18 K C 1.544 178.041 176.600 -0.172 0.000 1.048 18 K CA 1.680 57.744 56.287 -0.372 0.000 0.929 18 K CB 0.056 32.368 32.500 -0.313 0.000 0.713 18 K HN 0.463 nan 8.250 nan 0.000 0.439 19 D N -0.890 119.423 120.400 -0.144 0.000 2.333 19 D HA 0.013 4.623 4.640 -0.050 0.000 0.208 19 D C -0.353 175.489 176.300 -0.763 0.000 0.984 19 D CA 0.739 54.482 54.000 -0.428 0.000 0.873 19 D CB 0.450 40.950 40.800 -0.501 0.000 0.935 19 D HN 0.048 nan 8.370 nan 0.000 0.521 20 F N 0.783 120.714 119.950 -0.031 0.000 2.691 20 F HA 0.250 4.746 4.527 -0.052 0.000 0.371 20 F C -1.730 174.089 175.800 0.033 0.000 1.159 20 F CA -1.851 56.132 58.000 -0.028 0.000 1.174 20 F CB 1.853 40.798 39.000 -0.091 0.000 1.419 20 F HN -0.242 nan 8.300 nan 0.000 0.514 21 P HA -0.190 nan 4.420 nan 0.000 0.221 21 P C 1.850 179.232 177.300 0.136 0.000 1.145 21 P CA 1.068 64.249 63.100 0.135 0.000 0.795 21 P CB 0.620 32.364 31.700 0.073 0.000 0.775 22 I N 0.571 121.222 120.570 0.135 0.000 2.700 22 I HA -0.152 3.988 4.170 -0.050 0.000 0.261 22 I C 2.158 178.345 176.117 0.117 0.000 1.219 22 I CA 0.639 62.004 61.300 0.108 0.000 1.463 22 I CB -0.907 37.152 38.000 0.098 0.000 1.092 22 I HN -0.134 nan 8.210 nan 0.000 0.452 23 A N -0.091 122.825 122.820 0.161 0.000 2.084 23 A HA -0.227 4.063 4.320 -0.050 0.000 0.221 23 A C 2.068 179.718 177.584 0.109 0.000 1.161 23 A CA 1.685 53.821 52.037 0.165 0.000 0.653 23 A CB -0.531 18.624 19.000 0.258 0.000 0.802 23 A HN 0.541 nan 8.150 nan 0.000 0.457 24 K N -0.362 120.091 120.400 0.089 0.000 2.514 24 K HA 0.247 4.537 4.320 -0.050 0.000 0.207 24 K C 0.889 177.513 176.600 0.041 0.000 1.035 24 K CA 0.092 56.403 56.287 0.040 0.000 1.113 24 K CB 0.658 33.163 32.500 0.008 0.000 0.846 24 K HN 0.383 nan 8.250 nan 0.000 0.491 25 G N 0.881 109.716 108.800 0.058 0.000 2.611 25 G HA2 -0.039 3.891 3.960 -0.050 0.000 0.273 25 G HA3 -0.039 3.891 3.960 -0.050 0.000 0.273 25 G C 0.590 175.522 174.900 0.053 0.000 1.305 25 G CA -0.330 44.803 45.100 0.055 0.000 1.010 25 G HN 0.080 nan 8.290 nan 0.000 0.509 26 E N -0.441 119.792 120.200 0.054 0.000 2.285 26 E HA -0.046 4.274 4.350 -0.050 0.000 0.194 26 E C 1.328 177.976 176.600 0.078 0.000 0.997 26 E CA 0.514 56.948 56.400 0.056 0.000 0.845 26 E CB 0.158 29.888 29.700 0.049 0.000 0.782 26 E HN 0.646 nan 8.360 nan 0.000 0.491 27 R N 0.768 121.327 120.500 0.098 0.000 2.738 27 R HA 0.293 4.603 4.340 -0.050 0.000 0.280 27 R C -0.079 176.324 176.300 0.171 0.000 1.456 27 R CA -0.400 55.787 56.100 0.145 0.000 1.612 27 R CB 0.467 30.855 30.300 0.147 0.000 1.286 27 R HN -0.218 nan 8.270 nan 0.000 0.660 28 Q N 0.862 120.749 119.800 0.145 0.000 2.260 28 Q HA 0.425 4.735 4.340 -0.050 0.000 0.238 28 Q C -0.422 175.676 176.000 0.164 0.000 0.948 28 Q CA -0.280 55.609 55.803 0.143 0.000 0.895 28 Q CB 2.174 30.970 28.738 0.096 0.000 1.218 28 Q HN 0.375 nan 8.270 nan 0.000 0.470 29 S N 1.765 117.553 115.700 0.146 0.000 2.599 29 S HA 0.656 5.096 4.470 -0.050 0.000 0.294 29 S C -2.353 172.214 174.600 -0.055 0.000 1.094 29 S CA -1.113 57.106 58.200 0.031 0.000 0.931 29 S CB 2.141 65.367 63.200 0.044 0.000 1.093 29 S HN 0.446 nan 8.310 nan 0.000 0.488 30 P HA 0.538 nan 4.420 nan 0.000 0.293 30 P C -1.015 176.096 177.300 -0.314 0.000 1.304 30 P CA -0.460 62.253 63.100 -0.645 0.000 0.767 30 P CB 0.620 31.735 31.700 -0.975 0.000 1.247 31 V N -4.397 115.333 119.914 -0.306 0.000 3.114 31 V HA 0.541 4.631 4.120 -0.050 0.000 0.308 31 V C -0.838 175.175 176.094 -0.134 0.000 1.168 31 V CA -1.099 61.079 62.300 -0.204 0.000 1.015 31 V CB 1.452 33.071 31.823 -0.341 0.000 1.050 31 V HN 0.458 nan 8.190 nan 0.000 0.433 32 D N 1.141 121.466 120.400 -0.125 0.000 2.302 32 D HA 0.414 5.024 4.640 -0.050 0.000 0.248 32 D C -0.386 175.814 176.300 -0.167 0.000 1.094 32 D CA -0.089 53.848 54.000 -0.104 0.000 0.897 32 D CB 1.043 41.787 40.800 -0.093 0.000 1.200 32 D HN 0.665 nan 8.370 nan 0.000 0.429 33 I N 3.128 123.578 120.570 -0.200 0.000 2.307 33 I HA 0.119 4.259 4.170 -0.050 0.000 0.287 33 I C -0.195 175.701 176.117 -0.369 0.000 1.054 33 I CA -0.546 60.538 61.300 -0.360 0.000 1.218 33 I CB 0.974 38.622 38.000 -0.587 0.000 1.398 33 I HN 0.415 nan 8.210 nan 0.000 0.475 34 D N 4.406 124.647 120.400 -0.265 0.000 2.402 34 D HA 0.010 4.620 4.640 -0.050 0.000 0.235 34 D C 1.662 177.834 176.300 -0.215 0.000 1.226 34 D CA -0.068 53.823 54.000 -0.182 0.000 0.918 34 D CB 0.926 41.674 40.800 -0.086 0.000 1.043 34 D HN 0.648 nan 8.370 nan 0.000 0.506 35 T N 1.211 115.595 114.554 -0.283 0.000 2.869 35 T HA -0.252 4.067 4.350 -0.050 0.000 0.270 35 T C 1.428 176.032 174.700 -0.159 0.000 1.082 35 T CA 1.124 63.096 62.100 -0.213 0.000 1.123 35 T CB -0.229 68.533 68.868 -0.175 0.000 0.856 35 T HN 0.490 nan 8.240 nan 0.000 0.499 36 H N 0.465 119.546 119.070 0.018 0.000 2.497 36 H HA 0.179 4.705 4.556 -0.050 0.000 0.282 36 H C 2.125 177.459 175.328 0.011 0.000 1.003 36 H CA 1.459 57.523 56.048 0.026 0.000 1.307 36 H CB -0.122 29.648 29.762 0.013 0.000 1.437 36 H HN 0.446 nan 8.280 nan 0.000 0.544 37 T N 0.452 115.059 114.554 0.088 0.000 3.057 37 T HA 0.237 4.557 4.350 -0.050 0.000 0.254 37 T C 1.088 175.802 174.700 0.024 0.000 1.094 37 T CA 0.241 62.367 62.100 0.044 0.000 1.088 37 T CB 0.008 68.884 68.868 0.013 0.000 0.934 37 T HN 0.292 nan 8.240 nan 0.000 0.497 38 A N 1.963 124.791 122.820 0.013 0.000 2.477 38 A HA 0.451 4.741 4.320 -0.050 0.000 0.246 38 A C 0.246 177.857 177.584 0.046 0.000 1.078 38 A CA -0.104 51.954 52.037 0.034 0.000 0.770 38 A CB 0.197 19.239 19.000 0.071 0.000 1.011 38 A HN 0.304 nan 8.150 nan 0.000 0.494 39 K N 1.964 122.385 120.400 0.035 0.000 2.221 39 K HA 0.357 4.647 4.320 -0.050 0.000 0.258 39 K C -1.003 175.592 176.600 -0.009 0.000 0.944 39 K CA -0.639 55.663 56.287 0.026 0.000 0.823 39 K CB 0.970 33.486 32.500 0.027 0.000 1.113 39 K HN 0.707 nan 8.250 nan 0.000 0.431 40 Y N 3.078 123.304 120.300 -0.122 0.000 2.620 40 Y HA -0.010 4.510 4.550 -0.050 0.000 0.330 40 Y C -0.421 175.422 175.900 -0.095 0.000 1.186 40 Y CA 0.385 58.383 58.100 -0.169 0.000 1.467 40 Y CB 0.615 38.979 38.460 -0.159 0.000 1.262 40 Y HN 0.533 nan 8.280 nan 0.000 0.550 41 D N 8.432 128.334 120.400 -0.830 0.000 2.441 41 D HA 0.292 4.902 4.640 -0.050 0.000 0.231 41 D C -2.164 173.622 176.300 -0.857 0.000 1.073 41 D CA -2.571 51.059 54.000 -0.617 0.000 0.850 41 D CB 1.927 42.551 40.800 -0.293 0.000 1.062 41 D HN 0.354 nan 8.370 nan 0.000 0.524 42 P HA -0.092 nan 4.420 nan 0.000 0.218 42 P C 1.275 178.480 177.300 -0.159 0.000 1.149 42 P CA 0.601 63.524 63.100 -0.295 0.000 0.817 42 P CB 0.350 32.050 31.700 -0.000 0.000 0.785 43 S N -1.178 114.436 115.700 -0.142 0.000 2.547 43 S HA -0.019 4.421 4.470 -0.050 0.000 0.235 43 S C 0.701 175.262 174.600 -0.064 0.000 0.980 43 S CA 0.159 58.314 58.200 -0.075 0.000 0.941 43 S CB -1.043 62.124 63.200 -0.054 0.000 0.763 43 S HN -0.015 nan 8.310 nan 0.000 0.532 44 L N 2.685 123.847 121.223 -0.102 0.000 2.360 44 L HA 0.266 4.576 4.340 -0.050 0.000 0.276 44 L C 0.372 177.237 176.870 -0.007 0.000 1.121 44 L CA -0.244 54.572 54.840 -0.041 0.000 0.845 44 L CB 0.662 42.692 42.059 -0.049 0.000 1.143 44 L HN 0.072 nan 8.230 nan 0.000 0.452 45 K N 4.707 125.116 120.400 0.015 0.000 2.154 45 K HA 0.312 4.602 4.320 -0.050 0.000 0.264 45 K C -2.206 174.418 176.600 0.040 0.000 1.008 45 K CA -1.637 54.660 56.287 0.017 0.000 0.937 45 K CB 0.392 32.894 32.500 0.004 0.000 1.002 45 K HN 0.341 nan 8.250 nan 0.000 0.469 46 P HA -0.072 nan 4.420 nan 0.000 0.266 46 P C -0.638 176.678 177.300 0.027 0.000 1.195 46 P CA -0.285 62.843 63.100 0.047 0.000 0.768 46 P CB 0.477 32.191 31.700 0.023 0.000 0.838 47 L N 2.524 123.776 121.223 0.048 0.000 2.380 47 L HA 0.297 4.607 4.340 -0.050 0.000 0.273 47 L C 0.290 177.105 176.870 -0.091 0.000 1.138 47 L CA 0.492 55.298 54.840 -0.055 0.000 0.832 47 L CB 0.663 42.662 42.059 -0.099 0.000 1.124 47 L HN 0.352 nan 8.230 nan 0.000 0.454 48 S N 4.215 119.835 115.700 -0.134 0.000 2.640 48 S HA 0.636 5.076 4.470 -0.050 0.000 0.320 48 S C -1.120 173.362 174.600 -0.197 0.000 1.097 48 S CA -0.660 57.459 58.200 -0.135 0.000 1.092 48 S CB 0.681 63.824 63.200 -0.095 0.000 0.988 48 S HN 0.411 nan 8.310 nan 0.000 0.470 49 V N 5.124 124.889 119.914 -0.249 0.000 2.313 49 V HA 0.445 4.535 4.120 -0.050 0.000 0.278 49 V C -0.206 175.671 176.094 -0.362 0.000 1.017 49 V CA -0.639 61.412 62.300 -0.415 0.000 0.823 49 V CB 1.189 32.670 31.823 -0.570 0.000 1.010 49 V HN 0.859 nan 8.190 nan 0.000 0.443 50 S N 4.668 120.240 115.700 -0.214 0.000 2.505 50 S HA 0.454 4.894 4.470 -0.050 0.000 0.280 50 S C 0.153 174.847 174.600 0.156 0.000 1.197 50 S CA -0.458 57.709 58.200 -0.055 0.000 1.138 50 S CB 0.040 63.232 63.200 -0.013 0.000 1.010 50 S HN 0.741 nan 8.310 nan 0.000 0.480 51 Y N 1.218 121.499 120.300 -0.032 0.000 2.507 51 Y HA 0.014 4.535 4.550 -0.048 0.000 0.254 51 Y C 1.788 177.682 175.900 -0.009 0.000 1.171 51 Y CA -0.671 57.412 58.100 -0.029 0.000 1.238 51 Y CB 0.309 38.745 38.460 -0.041 0.000 1.148 51 Y HN 0.585 nan 8.280 nan 0.000 0.525 52 D N 0.096 120.576 120.400 0.133 0.000 2.182 52 D HA -0.205 4.405 4.640 -0.050 0.000 0.201 52 D C 1.054 177.395 176.300 0.069 0.000 0.986 52 D CA 1.163 55.208 54.000 0.075 0.000 0.847 52 D CB -0.117 40.708 40.800 0.040 0.000 0.942 52 D HN 0.310 nan 8.370 nan 0.000 0.467 53 Q N 0.333 120.179 119.800 0.076 0.000 2.201 53 Q HA 0.388 4.698 4.340 -0.050 0.000 0.217 53 Q C -0.025 176.029 176.000 0.091 0.000 0.860 53 Q CA -0.277 55.567 55.803 0.068 0.000 0.984 53 Q CB 0.843 29.613 28.738 0.054 0.000 1.095 53 Q HN 0.318 nan 8.270 nan 0.000 0.477 54 A N 1.034 123.920 122.820 0.111 0.000 2.477 54 A HA 0.310 4.600 4.320 -0.050 0.000 0.246 54 A C 0.057 177.800 177.584 0.264 0.000 1.078 54 A CA 0.373 52.511 52.037 0.168 0.000 0.770 54 A CB 0.255 19.316 19.000 0.102 0.000 1.011 54 A HN 0.118 nan 8.150 nan 0.000 0.494 55 T N 2.524 117.289 114.554 0.351 0.000 2.977 55 T HA 0.434 4.754 4.350 -0.050 0.000 0.346 55 T C 0.221 174.981 174.700 0.100 0.000 1.140 55 T CA -0.175 62.047 62.100 0.204 0.000 1.040 55 T CB 0.446 69.388 68.868 0.124 0.000 1.046 55 T HN 0.895 nan 8.240 nan 0.000 0.494 56 S N 3.073 118.668 115.700 -0.175 0.000 2.585 56 S HA 0.488 4.928 4.470 -0.050 0.000 0.273 56 S C 0.860 175.316 174.600 -0.239 0.000 1.339 56 S CA -0.789 57.049 58.200 -0.603 0.000 1.028 56 S CB 0.874 63.761 63.200 -0.522 0.000 0.906 56 S HN 0.579 nan 8.310 nan 0.000 0.528 57 L N 0.652 121.751 121.223 -0.206 0.000 2.588 57 L HA 0.415 4.725 4.340 -0.050 0.000 0.194 57 L C 0.994 177.842 176.870 -0.037 0.000 1.070 57 L CA -0.147 54.643 54.840 -0.083 0.000 0.852 57 L CB -0.034 41.994 42.059 -0.052 0.000 1.199 57 L HN 0.871 nan 8.230 nan 0.000 0.486 58 R N -0.271 120.204 120.500 -0.042 0.000 2.733 58 R HA 0.566 4.876 4.340 -0.050 0.000 0.272 58 R C -1.581 174.672 176.300 -0.079 0.000 1.029 58 R CA -0.735 55.364 56.100 -0.001 0.000 0.888 58 R CB 2.068 32.352 30.300 -0.028 0.000 1.251 58 R HN -0.019 nan 8.270 nan 0.000 0.464 59 I N 1.720 122.205 120.570 -0.141 0.000 2.530 59 I HA 0.581 4.721 4.170 -0.050 0.000 0.297 59 I C -1.606 174.399 176.117 -0.187 0.000 1.011 59 I CA -1.451 59.680 61.300 -0.282 0.000 1.107 59 I CB 1.934 39.562 38.000 -0.620 0.000 1.285 59 I HN 0.682 nan 8.210 nan 0.000 0.436 60 L N 7.464 128.606 121.223 -0.134 0.000 2.422 60 L HA 0.533 4.843 4.340 -0.050 0.000 0.264 60 L C -1.552 175.295 176.870 -0.038 0.000 0.984 60 L CA -0.349 54.435 54.840 -0.093 0.000 0.819 60 L CB 1.893 43.897 42.059 -0.090 0.000 1.330 60 L HN 0.625 nan 8.230 nan 0.000 0.410 61 N N 2.456 121.130 118.700 -0.045 0.000 2.485 61 N HA 0.185 4.895 4.740 -0.050 0.000 0.243 61 N C -0.347 175.129 175.510 -0.057 0.000 0.987 61 N CA -0.240 52.809 53.050 -0.001 0.000 0.940 61 N CB 0.726 39.207 38.487 -0.010 0.000 1.122 61 N HN 0.825 nan 8.380 nan 0.000 0.509 62 N N 2.845 121.478 118.700 -0.111 0.000 2.314 62 N HA 0.142 4.852 4.740 -0.050 0.000 0.200 62 N C 1.064 176.345 175.510 -0.382 0.000 1.135 62 N CA 0.340 53.217 53.050 -0.289 0.000 0.835 62 N CB 0.101 38.333 38.487 -0.425 0.000 0.989 62 N HN 0.622 nan 8.380 nan 0.000 0.478 63 G N -0.432 108.338 108.800 -0.050 0.000 2.176 63 G HA2 -0.326 3.604 3.960 -0.050 0.000 0.253 63 G HA3 -0.326 3.604 3.960 -0.050 0.000 0.253 63 G C 0.456 175.722 174.900 0.610 0.000 0.979 63 G CA 0.733 45.954 45.100 0.202 0.000 0.641 63 G HN 0.566 nan 8.290 nan 0.000 0.530 64 H N -0.787 118.360 119.070 0.129 0.000 2.545 64 H HA 0.721 5.255 4.556 -0.036 0.000 0.251 64 H C 1.299 176.747 175.328 0.199 0.000 0.934 64 H CA 1.147 57.327 56.048 0.219 0.000 1.116 64 H CB 0.024 29.887 29.762 0.168 0.000 1.439 64 H HN 1.265 nan 8.280 nan 0.000 0.445 65 A N 0.325 123.266 122.820 0.202 0.000 2.573 65 A HA 0.522 4.812 4.320 -0.050 0.000 0.310 65 A C -1.766 175.905 177.584 0.146 0.000 1.142 65 A CA -0.579 51.522 52.037 0.106 0.000 0.620 65 A CB 0.261 19.241 19.000 -0.034 0.000 1.382 65 A HN 0.133 nan 8.150 nan 0.000 0.545 66 F N 0.012 120.033 119.950 0.118 0.000 2.520 66 F HA 0.779 5.262 4.527 -0.072 0.000 0.322 66 F C -0.646 175.131 175.800 -0.038 0.000 1.103 66 F CA -0.998 56.987 58.000 -0.026 0.000 0.926 66 F CB 1.211 40.139 39.000 -0.120 0.000 1.154 66 F HN 0.477 nan 8.300 nan 0.000 0.453 67 N N 1.931 120.668 118.700 0.062 0.000 2.372 67 N HA 0.569 5.279 4.740 -0.050 0.000 0.291 67 N C -1.646 173.760 175.510 -0.174 0.000 1.024 67 N CA -0.992 52.015 53.050 -0.070 0.000 0.873 67 N CB 2.553 40.986 38.487 -0.089 0.000 1.206 67 N HN 0.463 nan 8.380 nan 0.000 0.486 68 V N 2.491 122.154 119.914 -0.419 0.000 2.333 68 V HA 0.169 4.259 4.120 -0.050 0.000 0.274 68 V C -0.157 175.743 176.094 -0.323 0.000 1.028 68 V CA -0.418 61.555 62.300 -0.546 0.000 0.851 68 V CB 0.653 31.800 31.823 -1.127 0.000 1.000 68 V HN 0.668 nan 8.190 nan 0.000 0.456 69 E N 4.425 124.491 120.200 -0.224 0.000 2.231 69 E HA 0.611 4.931 4.350 -0.050 0.000 0.277 69 E C -1.247 175.254 176.600 -0.166 0.000 0.999 69 E CA -0.356 56.000 56.400 -0.074 0.000 0.827 69 E CB 1.612 31.273 29.700 -0.066 0.000 1.101 69 E HN 0.479 nan 8.360 nan 0.000 0.393 70 F N 0.613 120.565 119.950 0.004 0.000 2.556 70 F HA 0.178 4.675 4.527 -0.050 0.000 0.327 70 F C 0.409 176.238 175.800 0.048 0.000 1.059 70 F CA -1.022 57.000 58.000 0.038 0.000 0.953 70 F CB 1.213 40.232 39.000 0.032 0.000 1.227 70 F HN 0.314 nan 8.300 nan 0.000 0.478 71 D N 1.927 122.466 120.400 0.231 0.000 2.374 71 D HA 0.043 4.653 4.640 -0.050 0.000 0.240 71 D C -0.219 176.201 176.300 0.201 0.000 1.229 71 D CA -0.044 54.056 54.000 0.166 0.000 0.895 71 D CB 0.536 41.404 40.800 0.115 0.000 1.046 71 D HN 0.594 nan 8.370 nan 0.000 0.498 72 D N 1.284 121.824 120.400 0.233 0.000 2.491 72 D HA -0.070 4.540 4.640 -0.050 0.000 0.228 72 D C 1.141 177.622 176.300 0.303 0.000 1.183 72 D CA -0.262 53.912 54.000 0.290 0.000 0.827 72 D CB -0.059 41.039 40.800 0.497 0.000 0.989 72 D HN 0.194 nan 8.370 nan 0.000 0.494 73 S N -1.341 114.479 115.700 0.201 0.000 2.489 73 S HA -0.009 4.431 4.470 -0.050 0.000 0.228 73 S C 0.826 175.511 174.600 0.141 0.000 0.995 73 S CA 0.147 58.448 58.200 0.169 0.000 0.934 73 S CB -0.046 63.221 63.200 0.112 0.000 0.771 73 S HN 0.284 nan 8.310 nan 0.000 0.522 74 Q N 0.081 119.952 119.800 0.118 0.000 2.528 74 Q HA 0.429 4.739 4.340 -0.050 0.000 0.289 74 Q C -1.841 174.191 176.000 0.053 0.000 1.091 74 Q CA -0.770 55.079 55.803 0.078 0.000 0.797 74 Q CB 1.530 30.304 28.738 0.061 0.000 1.466 74 Q HN 0.141 nan 8.270 nan 0.000 0.436 75 D N 0.813 121.226 120.400 0.022 0.000 2.517 75 D HA 0.072 4.682 4.640 -0.050 0.000 0.220 75 D C -0.035 176.269 176.300 0.006 0.000 1.158 75 D CA 0.262 54.256 54.000 -0.011 0.000 0.992 75 D CB 0.401 41.185 40.800 -0.026 0.000 1.058 75 D HN 0.195 nan 8.370 nan 0.000 0.516 76 K N 1.208 121.618 120.400 0.018 0.000 2.629 76 K HA 0.327 4.617 4.320 -0.050 0.000 0.239 76 K C 0.319 176.945 176.600 0.043 0.000 1.102 76 K CA -0.220 56.090 56.287 0.038 0.000 1.019 76 K CB -0.662 31.875 32.500 0.061 0.000 1.481 76 K HN 0.198 nan 8.250 nan 0.000 0.455 77 A N 3.197 126.035 122.820 0.031 0.000 2.410 77 A HA 0.395 4.685 4.320 -0.050 0.000 0.292 77 A C 0.193 177.838 177.584 0.102 0.000 1.232 77 A CA -0.298 51.773 52.037 0.058 0.000 0.893 77 A CB -0.613 18.259 19.000 -0.212 0.000 1.131 77 A HN 0.211 nan 8.150 nan 0.000 0.530 78 V N 1.249 121.266 119.914 0.172 0.000 2.962 78 V HA 0.857 4.947 4.120 -0.050 0.000 0.313 78 V C -0.875 175.269 176.094 0.083 0.000 1.099 78 V CA -1.121 61.247 62.300 0.112 0.000 0.971 78 V CB 1.711 33.538 31.823 0.006 0.000 1.028 78 V HN 0.828 nan 8.190 nan 0.000 0.430 79 L N 3.843 125.061 121.223 -0.008 0.000 2.333 79 L HA 0.883 5.193 4.340 -0.050 0.000 0.280 79 L C -0.307 176.478 176.870 -0.141 0.000 1.004 79 L CA -0.035 54.687 54.840 -0.197 0.000 0.820 79 L CB 1.339 43.058 42.059 -0.566 0.000 1.247 79 L HN 1.112 nan 8.230 nan 0.000 0.416 80 K N 3.161 123.471 120.400 -0.149 0.000 2.466 80 K HA 0.954 5.244 4.320 -0.050 0.000 0.277 80 K C -0.015 176.513 176.600 -0.119 0.000 1.039 80 K CA -0.572 55.660 56.287 -0.092 0.000 0.904 80 K CB 0.848 33.321 32.500 -0.046 0.000 1.506 80 K HN 0.979 nan 8.250 nan 0.000 0.441 81 G N -0.531 108.224 108.800 -0.075 0.000 2.645 81 G HA2 0.136 4.066 3.960 -0.050 0.000 0.239 81 G HA3 0.136 4.066 3.960 -0.050 0.000 0.239 81 G C 0.621 175.470 174.900 -0.085 0.000 1.331 81 G CA 0.464 45.526 45.100 -0.063 0.000 0.890 81 G HN 1.848 nan 8.290 nan 0.000 0.572 82 G N -0.938 107.843 108.800 -0.032 0.000 2.583 82 G HA2 -0.059 3.871 3.960 -0.050 0.000 0.292 82 G HA3 -0.059 3.871 3.960 -0.050 0.000 0.292 82 G C -0.327 174.580 174.900 0.011 0.000 1.203 82 G CA 1.736 46.848 45.100 0.020 0.000 0.987 82 G HN 1.553 nan 8.290 nan 0.000 0.554 83 P HA 0.221 nan 4.420 nan 0.000 0.245 83 P C 0.969 178.235 177.300 -0.056 0.000 1.203 83 P CA 0.303 63.396 63.100 -0.013 0.000 0.792 83 P CB 0.076 31.781 31.700 0.009 0.000 0.997 84 L N 1.041 122.193 121.223 -0.120 0.000 2.439 84 L HA 0.262 4.572 4.340 -0.050 0.000 0.269 84 L C 0.786 177.669 176.870 0.022 0.000 1.179 84 L CA 0.072 54.850 54.840 -0.103 0.000 0.828 84 L CB 0.151 42.053 42.059 -0.262 0.000 1.106 84 L HN -0.045 nan 8.230 nan 0.000 0.467 85 D N 1.732 122.208 120.400 0.125 0.000 2.408 85 D HA 0.509 5.119 4.640 -0.050 0.000 0.243 85 D C 0.156 176.519 176.300 0.105 0.000 1.075 85 D CA 0.537 54.589 54.000 0.085 0.000 0.832 85 D CB 1.871 42.707 40.800 0.061 0.000 1.162 85 D HN 0.711 nan 8.370 nan 0.000 0.515 86 G N 2.951 111.772 108.800 0.034 0.000 2.632 86 G HA2 -0.164 3.766 3.960 -0.050 0.000 0.224 86 G HA3 -0.164 3.766 3.960 -0.050 0.000 0.224 86 G C -0.548 174.358 174.900 0.011 0.000 1.341 86 G CA -0.175 44.911 45.100 -0.023 0.000 0.880 86 G HN 0.629 nan 8.290 nan 0.000 0.566 87 T N 0.565 115.064 114.554 -0.091 0.000 2.824 87 T HA 0.630 4.950 4.350 -0.050 0.000 0.280 87 T C -0.927 173.651 174.700 -0.202 0.000 0.995 87 T CA 0.001 62.056 62.100 -0.075 0.000 1.009 87 T CB 1.357 70.155 68.868 -0.116 0.000 0.955 87 T HN 0.496 nan 8.240 nan 0.000 0.452 88 Y N 1.325 121.512 120.300 -0.188 0.000 2.364 88 Y HA 0.530 5.050 4.550 -0.052 0.000 0.340 88 Y C 0.549 176.316 175.900 -0.223 0.000 0.975 88 Y CA -1.079 56.897 58.100 -0.207 0.000 1.089 88 Y CB 1.660 40.020 38.460 -0.167 0.000 1.192 88 Y HN 0.374 nan 8.280 nan 0.000 0.454 89 R N 3.376 123.662 120.500 -0.357 0.000 2.338 89 R HA 0.422 4.732 4.340 -0.050 0.000 0.317 89 R C -1.246 174.923 176.300 -0.218 0.000 0.968 89 R CA -1.068 54.795 56.100 -0.395 0.000 0.849 89 R CB 0.864 30.658 30.300 -0.843 0.000 1.128 89 R HN 0.704 nan 8.270 nan 0.000 0.448 90 L N 6.090 127.251 121.223 -0.103 0.000 2.477 90 L HA 0.092 4.402 4.340 -0.050 0.000 0.272 90 L C 0.371 177.161 176.870 -0.133 0.000 1.157 90 L CA 0.878 55.503 54.840 -0.357 0.000 0.889 90 L CB 0.586 42.267 42.059 -0.631 0.000 1.158 90 L HN 0.881 nan 8.230 nan 0.000 0.473 91 I N 2.683 123.253 120.570 0.000 0.000 4.032 91 I HA 0.193 4.333 4.170 -0.050 0.000 0.313 91 I C -0.295 175.919 176.117 0.163 0.000 1.272 91 I CA 0.121 61.534 61.300 0.189 0.000 1.307 91 I CB 0.246 38.432 38.000 0.309 0.000 1.155 91 I HN 0.915 nan 8.210 nan 0.000 0.431 92 Q N 0.542 120.396 119.800 0.089 0.000 2.829 92 Q HA 0.361 4.671 4.340 -0.050 0.000 0.296 92 Q C -1.360 174.756 176.000 0.194 0.000 0.893 92 Q CA -0.813 55.101 55.803 0.185 0.000 0.772 92 Q CB 1.161 29.939 28.738 0.066 0.000 1.489 92 Q HN 0.152 nan 8.270 nan 0.000 0.420 93 F N -0.989 119.065 119.950 0.173 0.000 2.613 93 F HA 0.939 5.441 4.527 -0.041 0.000 0.310 93 F C -1.102 174.711 175.800 0.022 0.000 1.085 93 F CA -0.520 57.502 58.000 0.035 0.000 0.945 93 F CB 1.906 40.880 39.000 -0.042 0.000 1.298 93 F HN 0.925 nan 8.300 nan 0.000 0.455 94 H N -0.435 118.689 119.070 0.091 0.000 2.933 94 H HA 0.648 5.177 4.556 -0.046 0.000 0.310 94 H C -2.250 172.867 175.328 -0.350 0.000 1.351 94 H CA -1.248 54.691 56.048 -0.181 0.000 1.137 94 H CB 1.664 31.329 29.762 -0.162 0.000 1.853 94 H HN 0.669 nan 8.280 nan 0.000 0.539 95 F N -0.340 119.497 119.950 -0.188 0.000 2.620 95 F HA 0.490 4.983 4.527 -0.058 0.000 0.320 95 F C 0.005 175.808 175.800 0.006 0.000 1.069 95 F CA -0.663 57.343 58.000 0.010 0.000 0.953 95 F CB 1.976 41.132 39.000 0.260 0.000 1.322 95 F HN 0.403 nan 8.300 nan 0.000 0.479 96 H N 0.490 119.883 119.070 0.539 0.000 2.609 96 H HA 0.335 4.864 4.556 -0.045 0.000 0.344 96 H C -1.480 174.150 175.328 0.503 0.000 1.040 96 H CA -0.878 55.362 56.048 0.319 0.000 1.216 96 H CB 1.908 31.823 29.762 0.255 0.000 1.529 96 H HN 0.817 nan 8.280 nan 0.000 0.519 97 W N 2.035 123.572 121.300 0.395 0.000 3.018 97 W HA 0.704 5.323 4.660 -0.068 0.000 0.352 97 W C -0.731 175.983 176.519 0.324 0.000 1.230 97 W CA -1.317 56.213 57.345 0.308 0.000 1.162 97 W CB 0.486 30.141 29.460 0.325 0.000 1.483 97 W HN 0.658 nan 8.180 nan 0.000 0.584 98 G N -0.274 108.794 108.800 0.447 0.000 2.705 98 G HA2 0.422 4.352 3.960 -0.050 0.000 0.299 98 G HA3 0.422 4.352 3.960 -0.050 0.000 0.299 98 G C 0.231 175.360 174.900 0.381 0.000 1.315 98 G CA -0.407 44.919 45.100 0.377 0.000 1.045 98 G HN 0.943 nan 8.290 nan 0.000 0.517 99 S N -1.553 114.325 115.700 0.297 0.000 2.496 99 S HA 0.296 4.736 4.470 -0.050 0.000 0.224 99 S C 0.644 175.352 174.600 0.180 0.000 0.996 99 S CA 0.105 58.444 58.200 0.232 0.000 0.927 99 S CB -0.295 63.021 63.200 0.194 0.000 0.774 99 S HN 0.308 nan 8.310 nan 0.000 0.524 100 L N 0.546 121.871 121.223 0.170 0.000 2.415 100 L HA 0.454 4.764 4.340 -0.050 0.000 0.256 100 L C -0.176 176.750 176.870 0.093 0.000 1.010 100 L CA -0.919 53.988 54.840 0.112 0.000 0.826 100 L CB 1.718 43.831 42.059 0.090 0.000 1.405 100 L HN -0.177 nan 8.230 nan 0.000 0.410 101 D N 1.309 121.744 120.400 0.058 0.000 2.221 101 D HA -0.109 4.501 4.640 -0.050 0.000 0.204 101 D C 1.782 178.089 176.300 0.012 0.000 0.982 101 D CA 1.473 55.495 54.000 0.038 0.000 0.857 101 D CB 0.045 40.856 40.800 0.019 0.000 0.934 101 D HN 0.827 nan 8.370 nan 0.000 0.475 102 G N -0.124 108.677 108.800 0.002 0.000 2.776 102 G HA2 -0.066 3.864 3.960 -0.050 0.000 0.209 102 G HA3 -0.066 3.864 3.960 -0.050 0.000 0.209 102 G C 0.484 175.340 174.900 -0.074 0.000 1.145 102 G CA 0.239 45.317 45.100 -0.036 0.000 0.791 102 G HN 0.413 nan 8.290 nan 0.000 0.530 103 Q N -3.921 115.838 119.800 -0.069 0.000 2.630 103 Q HA 0.587 4.897 4.340 -0.050 0.000 0.295 103 Q C 0.119 175.973 176.000 -0.243 0.000 0.944 103 Q CA -0.513 55.158 55.803 -0.221 0.000 0.766 103 Q CB 1.292 29.944 28.738 -0.144 0.000 1.471 103 Q HN 0.417 nan 8.270 nan 0.000 0.416 104 G N 0.541 108.925 108.800 -0.693 0.000 3.514 104 G HA2 -0.178 3.752 3.960 -0.050 0.000 0.197 104 G HA3 -0.178 3.752 3.960 -0.050 0.000 0.197 104 G C 0.067 174.765 174.900 -0.337 0.000 1.098 104 G CA 0.026 44.856 45.100 -0.450 0.000 0.884 104 G HN 1.210 nan 8.290 nan 0.000 0.433 105 S N 0.776 116.377 115.700 -0.165 0.000 2.579 105 S HA 0.520 4.960 4.470 -0.050 0.000 0.275 105 S C 0.879 175.490 174.600 0.018 0.000 1.345 105 S CA 0.793 59.069 58.200 0.126 0.000 1.031 105 S CB 1.891 65.319 63.200 0.380 0.000 0.892 105 S HN 0.451 nan 8.310 nan 0.000 0.529 106 E N 0.958 121.282 120.200 0.205 0.000 2.079 106 E HA 0.026 4.346 4.350 -0.050 0.000 0.191 106 E C -0.041 176.601 176.600 0.070 0.000 0.961 106 E CA 0.524 57.012 56.400 0.147 0.000 0.823 106 E CB -0.153 29.577 29.700 0.051 0.000 0.789 106 E HN 0.783 nan 8.360 nan 0.000 0.459 107 H N 0.553 119.755 119.070 0.222 0.000 2.607 107 H HA 0.161 4.686 4.556 -0.051 0.000 0.367 107 H C 0.025 175.531 175.328 0.296 0.000 1.181 107 H CA 0.453 56.635 56.048 0.222 0.000 1.402 107 H CB 1.013 30.926 29.762 0.252 0.000 1.474 107 H HN 0.012 nan 8.280 nan 0.000 0.596 108 T N -1.201 113.497 114.554 0.240 0.000 2.906 108 T HA 0.571 4.891 4.350 -0.050 0.000 0.295 108 T C -0.977 173.703 174.700 -0.033 0.000 1.061 108 T CA -1.037 61.086 62.100 0.039 0.000 1.000 108 T CB 1.150 69.991 68.868 -0.046 0.000 1.103 108 T HN 0.271 nan 8.240 nan 0.000 0.486 109 V N 2.488 122.321 119.914 -0.135 0.000 2.334 109 V HA 0.364 4.454 4.120 -0.050 0.000 0.281 109 V C -0.359 175.635 176.094 -0.168 0.000 1.016 109 V CA -0.592 61.595 62.300 -0.188 0.000 0.832 109 V CB 0.526 32.291 31.823 -0.096 0.000 0.999 109 V HN 1.114 nan 8.190 nan 0.000 0.439 110 D N 4.587 124.884 120.400 -0.171 0.000 2.708 110 D HA -0.185 4.425 4.640 -0.050 0.000 0.236 110 D C 1.088 177.330 176.300 -0.097 0.000 1.146 110 D CA 1.062 54.995 54.000 -0.113 0.000 0.662 110 D CB -0.511 40.237 40.800 -0.087 0.000 1.059 110 D HN 0.900 nan 8.370 nan 0.000 0.428 111 K N -2.895 117.443 120.400 -0.104 0.000 3.587 111 K HA -0.268 4.022 4.320 -0.050 0.000 0.294 111 K C 0.645 177.169 176.600 -0.127 0.000 1.279 111 K CA 1.410 57.641 56.287 -0.093 0.000 1.004 111 K CB -1.180 31.279 32.500 -0.067 0.000 1.276 111 K HN 0.544 nan 8.250 nan 0.000 0.459 112 K N 2.648 122.942 120.400 -0.176 0.000 2.368 112 K HA 0.116 4.406 4.320 -0.050 0.000 0.282 112 K C -0.550 175.856 176.600 -0.323 0.000 1.035 112 K CA 0.160 56.288 56.287 -0.265 0.000 0.973 112 K CB 0.508 32.797 32.500 -0.351 0.000 0.957 112 K HN -0.011 nan 8.250 nan 0.000 0.474 113 K N 3.905 124.117 120.400 -0.313 0.000 2.213 113 K HA 0.175 4.465 4.320 -0.050 0.000 0.270 113 K C -0.937 175.471 176.600 -0.319 0.000 1.002 113 K CA -0.615 55.501 56.287 -0.285 0.000 0.868 113 K CB 0.883 33.214 32.500 -0.281 0.000 1.093 113 K HN 0.395 nan 8.250 nan 0.000 0.454 114 Y N 0.336 120.504 120.300 -0.221 0.000 2.298 114 Y HA 0.092 4.612 4.550 -0.051 0.000 0.329 114 Y C 1.579 177.451 175.900 -0.046 0.000 1.293 114 Y CA 0.034 58.062 58.100 -0.121 0.000 1.388 114 Y CB 0.971 39.384 38.460 -0.078 0.000 1.309 114 Y HN 0.752 nan 8.280 nan 0.000 0.544 115 A N 1.342 124.270 122.820 0.179 0.000 2.024 115 A HA 0.247 4.536 4.320 -0.050 0.000 0.220 115 A C 0.886 178.590 177.584 0.201 0.000 1.164 115 A CA 1.835 53.949 52.037 0.129 0.000 0.643 115 A CB -0.593 18.469 19.000 0.103 0.000 0.806 115 A HN 0.794 nan 8.150 nan 0.000 0.451 116 A N -2.052 120.938 122.820 0.283 0.000 2.536 116 A HA 0.672 4.962 4.320 -0.050 0.000 0.293 116 A C -1.010 176.829 177.584 0.425 0.000 1.119 116 A CA -0.171 52.097 52.037 0.386 0.000 0.654 116 A CB 0.677 19.936 19.000 0.432 0.000 1.291 116 A HN 0.228 nan 8.150 nan 0.000 0.439 117 E N -0.256 120.215 120.200 0.451 0.000 2.304 117 E HA 0.509 4.829 4.350 -0.050 0.000 0.277 117 E C -2.079 174.633 176.600 0.187 0.000 0.898 117 E CA -0.633 55.953 56.400 0.310 0.000 0.764 117 E CB 1.865 31.721 29.700 0.260 0.000 1.216 117 E HN 0.774 nan 8.360 nan 0.000 0.419 118 L N 4.502 125.765 121.223 0.066 0.000 2.295 118 L HA 0.436 4.746 4.340 -0.050 0.000 0.285 118 L C -1.482 175.324 176.870 -0.107 0.000 1.035 118 L CA -0.080 54.615 54.840 -0.242 0.000 0.806 118 L CB 0.989 42.909 42.059 -0.232 0.000 1.214 118 L HN 0.620 nan 8.230 nan 0.000 0.426 119 H N 5.596 124.481 119.070 -0.310 0.000 2.587 119 H HA 0.471 4.996 4.556 -0.051 0.000 0.325 119 H C -1.092 174.130 175.328 -0.177 0.000 1.012 119 H CA -0.856 55.082 56.048 -0.183 0.000 1.213 119 H CB 1.435 31.075 29.762 -0.203 0.000 1.431 119 H HN 0.489 nan 8.280 nan 0.000 0.492 120 L N 4.698 125.965 121.223 0.073 0.000 2.262 120 L HA 0.250 4.560 4.340 -0.050 0.000 0.288 120 L C -0.404 176.449 176.870 -0.029 0.000 1.035 120 L CA -0.672 54.188 54.840 0.033 0.000 0.820 120 L CB 1.199 43.319 42.059 0.102 0.000 1.204 120 L HN 0.366 nan 8.230 nan 0.000 0.424 121 V N 2.736 122.602 119.914 -0.080 0.000 2.461 121 V HA 0.339 4.429 4.120 -0.050 0.000 0.275 121 V C -0.409 175.590 176.094 -0.157 0.000 1.047 121 V CA -0.575 61.727 62.300 0.003 0.000 0.955 121 V CB 0.640 32.560 31.823 0.162 0.000 0.988 121 V HN 0.632 nan 8.190 nan 0.000 0.471 122 H N 3.222 122.385 119.070 0.156 0.000 2.768 122 H HA 0.640 5.167 4.556 -0.048 0.000 0.371 122 H C -0.766 174.781 175.328 0.366 0.000 1.151 122 H CA -0.771 55.386 56.048 0.181 0.000 1.165 122 H CB 1.470 31.286 29.762 0.090 0.000 1.722 122 H HN 0.781 nan 8.280 nan 0.000 0.543 123 W N 0.902 122.420 121.300 0.363 0.000 2.689 123 W HA 0.434 5.063 4.660 -0.051 0.000 0.340 123 W C -0.518 176.006 176.519 0.009 0.000 1.060 123 W CA -0.925 56.556 57.345 0.228 0.000 1.218 123 W CB 0.837 30.424 29.460 0.210 0.000 1.410 123 W HN 0.460 nan 8.180 nan 0.000 0.528 124 N N 3.086 121.768 118.700 -0.031 0.000 2.438 124 N HA -0.020 4.690 4.740 -0.050 0.000 0.267 124 N C 0.628 176.047 175.510 -0.153 0.000 1.222 124 N CA 0.586 53.290 53.050 -0.578 0.000 0.930 124 N CB 0.848 39.071 38.487 -0.440 0.000 1.083 124 N HN 0.534 nan 8.380 nan 0.000 0.476 128 Y N 1.893 122.230 120.300 0.062 0.000 2.524 128 Y HA 0.279 4.798 4.550 -0.050 0.000 0.266 128 Y C 1.721 177.670 175.900 0.081 0.000 1.180 128 Y CA 0.244 58.378 58.100 0.057 0.000 1.244 128 Y CB 1.335 39.811 38.460 0.025 0.000 1.125 128 Y HN 0.469 nan 8.280 nan 0.000 0.524 129 G N 1.179 110.136 108.800 0.261 0.000 4.148 129 G HA2 -0.399 3.531 3.960 -0.050 0.000 0.221 129 G HA3 -0.399 3.531 3.960 -0.050 0.000 0.221 129 G C -0.035 174.924 174.900 0.098 0.000 1.373 129 G CA 0.920 46.142 45.100 0.203 0.000 0.940 129 G HN 0.504 nan 8.290 nan 0.000 0.610 130 D N -1.575 118.690 120.400 -0.225 0.000 2.636 130 D HA 0.618 5.228 4.640 -0.050 0.000 0.275 130 D C 0.737 176.472 176.300 -0.942 0.000 1.130 130 D CA -0.309 53.194 54.000 -0.828 0.000 1.031 130 D CB 0.023 40.585 40.800 -0.396 0.000 1.451 130 D HN 0.274 nan 8.370 nan 0.000 0.505 131 F N 0.479 119.695 119.950 -1.223 0.000 2.134 131 F HA 0.088 4.589 4.527 -0.044 0.000 0.299 131 F C 2.184 177.789 175.800 -0.324 0.000 1.097 131 F CA 2.276 59.823 58.000 -0.755 0.000 1.264 131 F CB -0.366 38.277 39.000 -0.595 0.000 1.001 131 F HN 0.480 nan 8.300 nan 0.000 0.479 132 G N 0.590 109.278 108.800 -0.187 0.000 2.459 132 G HA2 -0.267 3.662 3.960 -0.050 0.000 0.217 132 G HA3 -0.267 3.662 3.960 -0.050 0.000 0.217 132 G C 1.723 176.493 174.900 -0.216 0.000 1.183 132 G CA 0.833 45.842 45.100 -0.150 0.000 0.776 132 G HN 0.190 nan 8.290 nan 0.000 0.552 133 K N 0.901 121.186 120.400 -0.192 0.000 2.217 133 K HA 0.142 4.431 4.320 -0.050 0.000 0.202 133 K C 2.777 179.213 176.600 -0.273 0.000 1.051 133 K CA 0.976 57.163 56.287 -0.168 0.000 0.952 133 K CB -0.514 31.946 32.500 -0.068 0.000 0.736 133 K HN 0.295 nan 8.250 nan 0.000 0.453 134 A N 1.420 124.074 122.820 -0.277 0.000 1.930 134 A HA -0.096 4.194 4.320 -0.050 0.000 0.217 134 A C 2.018 179.368 177.584 -0.391 0.000 1.175 134 A CA 1.462 53.320 52.037 -0.298 0.000 0.627 134 A CB -0.561 18.406 19.000 -0.054 0.000 0.815 134 A HN 0.141 nan 8.150 nan 0.000 0.443 135 V N -2.777 116.857 119.914 -0.467 0.000 3.611 135 V HA 0.061 4.150 4.120 -0.050 0.000 0.281 135 V C 0.958 176.904 176.094 -0.246 0.000 1.247 135 V CA 1.117 63.193 62.300 -0.373 0.000 1.198 135 V CB -1.006 30.564 31.823 -0.421 0.000 0.977 135 V HN 0.584 nan 8.190 nan 0.000 0.445 136 Q N -0.118 119.517 119.800 -0.274 0.000 2.171 136 Q HA 0.294 4.604 4.340 -0.050 0.000 0.218 136 Q C -0.230 175.620 176.000 -0.251 0.000 0.822 136 Q CA -0.095 55.580 55.803 -0.214 0.000 0.987 136 Q CB 0.765 29.388 28.738 -0.192 0.000 1.144 136 Q HN 0.672 nan 8.270 nan 0.000 0.494 137 Q N 0.377 119.981 119.800 -0.326 0.000 2.365 137 Q HA 0.247 4.557 4.340 -0.050 0.000 0.269 137 Q C -2.066 173.846 176.000 -0.146 0.000 1.061 137 Q CA -2.116 53.491 55.803 -0.326 0.000 0.816 137 Q CB 1.542 29.828 28.738 -0.753 0.000 1.325 137 Q HN -0.082 nan 8.270 nan 0.000 0.446 138 P HA -0.145 nan 4.420 nan 0.000 0.225 138 P C 0.077 177.400 177.300 0.038 0.000 1.148 138 P CA 1.364 64.463 63.100 -0.001 0.000 0.779 138 P CB 0.396 32.108 31.700 0.020 0.000 0.780 139 D N -1.874 118.574 120.400 0.079 0.000 2.650 139 D HA 0.136 4.746 4.640 -0.050 0.000 0.265 139 D C 1.514 177.975 176.300 0.267 0.000 1.339 139 D CA -0.467 53.637 54.000 0.174 0.000 0.816 139 D CB -0.976 39.951 40.800 0.212 0.000 1.091 139 D HN -0.006 nan 8.370 nan 0.000 0.483 140 G N 0.209 109.080 108.800 0.118 0.000 2.484 140 G HA2 0.161 4.091 3.960 -0.050 0.000 0.218 140 G HA3 0.161 4.091 3.960 -0.050 0.000 0.218 140 G C 0.587 175.618 174.900 0.218 0.000 1.130 140 G CA 0.349 45.516 45.100 0.112 0.000 0.784 140 G HN 0.295 nan 8.290 nan 0.000 0.543 141 L N -0.701 120.654 121.223 0.221 0.000 2.350 141 L HA 0.762 5.072 4.340 -0.050 0.000 0.260 141 L C -0.755 176.194 176.870 0.131 0.000 1.015 141 L CA -1.201 53.788 54.840 0.250 0.000 0.821 141 L CB 2.512 44.617 42.059 0.078 0.000 1.370 141 L HN -0.021 nan 8.230 nan 0.000 0.416 142 A N 1.623 124.460 122.820 0.027 0.000 2.402 142 A HA 0.745 5.035 4.320 -0.050 0.000 0.291 142 A C -1.286 176.155 177.584 -0.238 0.000 1.051 142 A CA -0.417 51.405 52.037 -0.358 0.000 0.716 142 A CB 1.596 20.072 19.000 -0.874 0.000 1.223 142 A HN 0.316 nan 8.150 nan 0.000 0.425 143 V N 3.051 122.659 119.914 -0.511 0.000 2.448 143 V HA 0.458 4.548 4.120 -0.050 0.000 0.295 143 V C -0.598 175.278 176.094 -0.365 0.000 1.025 143 V CA -0.577 61.428 62.300 -0.490 0.000 0.859 143 V CB 1.528 32.666 31.823 -1.140 0.000 0.988 143 V HN 0.817 nan 8.190 nan 0.000 0.431 144 L N 4.960 126.136 121.223 -0.078 0.000 2.255 144 L HA 0.798 5.108 4.340 -0.050 0.000 0.289 144 L C 0.532 177.455 176.870 0.088 0.000 1.046 144 L CA 0.321 55.146 54.840 -0.026 0.000 0.816 144 L CB 0.754 42.825 42.059 0.020 0.000 1.197 144 L HN 0.721 nan 8.230 nan 0.000 0.427 145 G N 6.410 115.298 108.800 0.148 0.000 2.343 145 G HA2 0.628 4.558 3.960 -0.050 0.000 0.319 145 G HA3 0.628 4.558 3.960 -0.050 0.000 0.319 145 G C -0.866 174.004 174.900 -0.051 0.000 1.126 145 G CA -0.452 44.782 45.100 0.224 0.000 0.889 145 G HN 0.594 nan 8.290 nan 0.000 0.457 146 I N 1.702 122.229 120.570 -0.072 0.000 2.466 146 I HA 0.299 4.439 4.170 -0.050 0.000 0.289 146 I C -0.794 175.244 176.117 -0.131 0.000 1.026 146 I CA -0.674 60.547 61.300 -0.133 0.000 1.078 146 I CB 2.041 40.025 38.000 -0.028 0.000 1.249 146 I HN 0.235 nan 8.210 nan 0.000 0.429 147 F N 5.851 125.770 119.950 -0.051 0.000 2.418 147 F HA 0.386 4.882 4.527 -0.051 0.000 0.341 147 F C 0.026 175.755 175.800 -0.119 0.000 1.120 147 F CA -0.249 57.634 58.000 -0.195 0.000 1.232 147 F CB 0.604 39.122 39.000 -0.804 0.000 1.175 147 F HN 0.172 nan 8.300 nan 0.000 0.569 148 L N 2.966 124.326 121.223 0.228 0.000 2.365 148 L HA 0.508 4.818 4.340 -0.050 0.000 0.273 148 L C -0.525 176.483 176.870 0.229 0.000 1.000 148 L CA -0.694 54.262 54.840 0.193 0.000 0.819 148 L CB 1.976 44.161 42.059 0.210 0.000 1.284 148 L HN 0.640 nan 8.230 nan 0.000 0.418 149 K N 1.500 122.012 120.400 0.187 0.000 2.435 149 K HA 0.809 5.098 4.320 -0.050 0.000 0.251 149 K C -1.424 175.228 176.600 0.088 0.000 0.954 149 K CA -0.928 55.477 56.287 0.198 0.000 0.820 149 K CB 2.022 34.679 32.500 0.262 0.000 1.292 149 K HN 0.156 nan 8.250 nan 0.000 0.436 150 V N 1.895 121.842 119.914 0.054 0.000 2.432 150 V HA 0.522 4.612 4.120 -0.050 0.000 0.271 150 V C 0.534 176.636 176.094 0.013 0.000 1.046 150 V CA 0.765 63.072 62.300 0.010 0.000 0.945 150 V CB 0.236 32.056 31.823 -0.005 0.000 0.992 150 V HN 1.083 nan 8.190 nan 0.000 0.471 151 G N 3.555 112.357 108.800 0.003 0.000 2.947 151 G HA2 0.218 4.148 3.960 -0.050 0.000 0.115 151 G HA3 0.218 4.148 3.960 -0.050 0.000 0.115 151 G C -0.252 174.647 174.900 -0.002 0.000 1.214 151 G CA -0.155 44.949 45.100 0.006 0.000 1.324 151 G HN 0.535 nan 8.290 nan 0.000 0.645 152 S N 0.745 116.448 115.700 0.005 0.000 2.579 152 S HA 0.565 5.005 4.470 -0.050 0.000 0.275 152 S C 0.734 175.333 174.600 -0.003 0.000 1.345 152 S CA 0.232 58.434 58.200 0.002 0.000 1.031 152 S CB 1.163 64.368 63.200 0.008 0.000 0.892 152 S HN 1.188 nan 8.310 nan 0.000 0.529 153 A N 1.740 124.557 122.820 -0.005 0.000 2.386 153 A HA 0.425 4.715 4.320 -0.050 0.000 0.248 153 A C 0.170 177.759 177.584 0.009 0.000 1.082 153 A CA -0.173 51.859 52.037 -0.009 0.000 0.789 153 A CB 0.071 19.067 19.000 -0.007 0.000 1.025 153 A HN 0.533 nan 8.150 nan 0.000 0.490 154 K N 2.580 122.990 120.400 0.015 0.000 2.299 154 K HA 0.445 4.735 4.320 -0.050 0.000 0.268 154 K C -2.303 174.337 176.600 0.066 0.000 1.075 154 K CA -2.374 53.940 56.287 0.045 0.000 0.936 154 K CB 0.967 33.505 32.500 0.062 0.000 1.228 154 K HN 0.276 nan 8.250 nan 0.000 0.454 155 P HA -0.156 nan 4.420 nan 0.000 0.216 155 P C 0.902 178.269 177.300 0.112 0.000 1.157 155 P CA 1.395 64.537 63.100 0.070 0.000 0.880 155 P CB 0.233 31.962 31.700 0.049 0.000 0.791 156 G N -0.979 107.895 108.800 0.124 0.000 2.535 156 G HA2 -0.188 3.741 3.960 -0.050 0.000 0.218 156 G HA3 -0.188 3.741 3.960 -0.050 0.000 0.218 156 G C 1.279 176.395 174.900 0.359 0.000 1.122 156 G CA 0.221 45.428 45.100 0.179 0.000 0.769 156 G HN 0.247 nan 8.290 nan 0.000 0.549 157 L N -0.548 120.854 121.223 0.298 0.000 2.513 157 L HA 0.328 4.638 4.340 -0.050 0.000 0.222 157 L C 2.443 179.468 176.870 0.259 0.000 1.096 157 L CA 0.840 55.884 54.840 0.340 0.000 0.857 157 L CB 0.123 42.318 42.059 0.225 0.000 1.026 157 L HN 0.143 nan 8.230 nan 0.000 0.469 158 Q N 0.383 120.301 119.800 0.196 0.000 2.135 158 Q HA -0.238 4.072 4.340 -0.050 0.000 0.204 158 Q C 2.043 178.142 176.000 0.164 0.000 0.981 158 Q CA 1.866 57.751 55.803 0.136 0.000 0.856 158 Q CB -0.082 28.715 28.738 0.098 0.000 0.902 158 Q HN 0.471 nan 8.270 nan 0.000 0.425 159 K N -1.126 119.437 120.400 0.270 0.000 2.097 159 K HA -0.096 4.194 4.320 -0.050 0.000 0.206 159 K C 1.954 178.730 176.600 0.294 0.000 1.049 159 K CA 1.392 57.865 56.287 0.310 0.000 0.933 159 K CB -0.071 32.697 32.500 0.447 0.000 0.717 159 K HN 0.072 nan 8.250 nan 0.000 0.442 160 V N 0.839 120.872 119.914 0.197 0.000 2.358 160 V HA -0.210 3.880 4.120 -0.050 0.000 0.246 160 V C 2.246 178.226 176.094 -0.190 0.000 1.047 160 V CA 1.371 63.599 62.300 -0.121 0.000 1.035 160 V CB -0.262 31.531 31.823 -0.051 0.000 0.658 160 V HN 0.076 nan 8.190 nan 0.000 0.452 161 V N 0.438 120.335 119.914 -0.028 0.000 2.255 161 V HA -0.279 3.811 4.120 -0.050 0.000 0.247 161 V C 2.191 178.234 176.094 -0.084 0.000 1.051 161 V CA 2.324 64.597 62.300 -0.045 0.000 1.018 161 V CB -0.701 31.127 31.823 0.009 0.000 0.641 161 V HN 0.590 nan 8.190 nan 0.000 0.445 162 D N -0.703 119.680 120.400 -0.029 0.000 2.310 162 D HA -0.084 4.526 4.640 -0.050 0.000 0.212 162 D C 1.848 178.115 176.300 -0.055 0.000 0.965 162 D CA 0.896 54.880 54.000 -0.026 0.000 0.879 162 D CB 0.195 41.006 40.800 0.018 0.000 0.921 162 D HN 0.386 nan 8.370 nan 0.000 0.510 163 V N 0.605 120.459 119.914 -0.100 0.000 3.506 163 V HA -0.004 4.086 4.120 -0.050 0.000 0.263 163 V C 2.109 178.047 176.094 -0.259 0.000 1.203 163 V CA 0.310 62.524 62.300 -0.143 0.000 1.133 163 V CB -0.082 31.654 31.823 -0.144 0.000 0.802 163 V HN 0.119 nan 8.190 nan 0.000 0.459 164 L N -0.396 120.629 121.223 -0.330 0.000 2.187 164 L HA -0.161 4.149 4.340 -0.050 0.000 0.213 164 L C 2.232 178.965 176.870 -0.229 0.000 1.100 164 L CA 1.540 56.152 54.840 -0.380 0.000 0.765 164 L CB -0.713 41.095 42.059 -0.417 0.000 0.904 164 L HN 0.341 nan 8.230 nan 0.000 0.437 165 D N -0.001 120.305 120.400 -0.157 0.000 2.144 165 D HA -0.141 4.469 4.640 -0.050 0.000 0.199 165 D C 2.305 178.548 176.300 -0.096 0.000 0.984 165 D CA 1.795 55.733 54.000 -0.104 0.000 0.834 165 D CB 0.111 40.867 40.800 -0.073 0.000 0.955 165 D HN 0.402 nan 8.370 nan 0.000 0.465 166 S N 0.319 115.955 115.700 -0.107 0.000 2.522 166 S HA -0.052 4.388 4.470 -0.050 0.000 0.227 166 S C 1.558 176.098 174.600 -0.101 0.000 0.986 166 S CA 0.004 58.151 58.200 -0.089 0.000 0.929 166 S CB -0.393 62.760 63.200 -0.078 0.000 0.769 166 S HN 0.446 nan 8.310 nan 0.000 0.529 167 I N -2.243 118.245 120.570 -0.136 0.000 3.176 167 I HA 0.499 4.639 4.170 -0.050 0.000 0.339 167 I C 0.984 177.036 176.117 -0.109 0.000 1.505 167 I CA -0.800 60.424 61.300 -0.128 0.000 0.969 167 I CB 0.497 38.393 38.000 -0.173 0.000 1.636 167 I HN -0.056 nan 8.210 nan 0.000 0.523 168 K N 1.846 122.195 120.400 -0.085 0.000 2.032 168 K HA -0.077 4.213 4.320 -0.050 0.000 0.209 168 K C 0.756 177.337 176.600 -0.033 0.000 1.048 168 K CA 2.072 58.322 56.287 -0.061 0.000 0.927 168 K CB -0.001 32.471 32.500 -0.046 0.000 0.712 168 K HN 0.693 nan 8.250 nan 0.000 0.441 169 T N -0.706 113.832 114.554 -0.027 0.000 2.943 169 T HA 0.211 4.531 4.350 -0.050 0.000 0.284 169 T C -0.489 174.205 174.700 -0.009 0.000 1.015 169 T CA -1.065 61.031 62.100 -0.007 0.000 1.042 169 T CB 1.796 70.660 68.868 -0.006 0.000 1.055 169 T HN 0.140 nan 8.240 nan 0.000 0.500 170 K N 0.309 120.714 120.400 0.008 0.000 2.511 170 K HA 0.259 4.549 4.320 -0.050 0.000 0.280 170 K C 1.410 177.987 176.600 -0.037 0.000 1.008 170 K CA 1.245 57.527 56.287 -0.008 0.000 1.050 170 K CB -0.709 31.793 32.500 0.003 0.000 0.889 170 K HN 1.064 nan 8.250 nan 0.000 0.484 171 G N 3.293 112.058 108.800 -0.057 0.000 2.284 171 G HA2 -0.262 3.668 3.960 -0.050 0.000 0.230 171 G HA3 -0.262 3.668 3.960 -0.050 0.000 0.230 171 G C -0.321 174.545 174.900 -0.056 0.000 1.021 171 G CA 0.059 45.123 45.100 -0.061 0.000 0.619 171 G HN 0.612 nan 8.290 nan 0.000 0.510 172 K N 1.504 121.873 120.400 -0.053 0.000 2.326 172 K HA 0.507 4.797 4.320 -0.050 0.000 0.275 172 K C 0.379 176.936 176.600 -0.071 0.000 1.018 172 K CA 0.758 57.011 56.287 -0.057 0.000 0.962 172 K CB 1.100 33.566 32.500 -0.058 0.000 0.953 172 K HN 0.614 nan 8.250 nan 0.000 0.475 173 S N 0.210 115.868 115.700 -0.070 0.000 2.588 173 S HA 0.806 5.246 4.470 -0.050 0.000 0.275 173 S C -1.386 173.172 174.600 -0.071 0.000 1.130 173 S CA -1.020 57.132 58.200 -0.079 0.000 0.855 173 S CB 2.180 65.339 63.200 -0.068 0.000 1.116 173 S HN 0.646 nan 8.310 nan 0.000 0.472 174 A N 1.737 124.512 122.820 -0.076 0.000 2.455 174 A HA 0.640 4.930 4.320 -0.050 0.000 0.300 174 A C -0.705 176.878 177.584 -0.002 0.000 1.040 174 A CA -0.783 51.228 52.037 -0.043 0.000 0.697 174 A CB 0.975 19.942 19.000 -0.055 0.000 1.265 174 A HN 1.015 nan 8.150 nan 0.000 0.407 175 D N 0.084 120.496 120.400 0.019 0.000 2.449 175 D HA 0.167 4.777 4.640 -0.050 0.000 0.236 175 D C -0.896 175.488 176.300 0.139 0.000 1.149 175 D CA 0.510 54.535 54.000 0.041 0.000 0.878 175 D CB 0.810 41.619 40.800 0.015 0.000 1.198 175 D HN 0.314 nan 8.370 nan 0.000 0.446 176 F N 1.340 121.231 119.950 -0.098 0.000 3.065 176 F HA 0.145 4.649 4.527 -0.038 0.000 0.383 176 F C -0.500 175.248 175.800 -0.088 0.000 1.259 176 F CA -0.464 57.476 58.000 -0.101 0.000 1.217 176 F CB 0.671 39.574 39.000 -0.162 0.000 2.042 176 F HN 0.440 nan 8.300 nan 0.000 0.641 177 T N -0.955 113.469 114.554 -0.216 0.000 2.927 177 T HA 0.388 4.708 4.350 -0.050 0.000 0.281 177 T C 0.427 174.992 174.700 -0.224 0.000 0.998 177 T CA -0.193 61.797 62.100 -0.184 0.000 1.019 177 T CB 1.391 70.202 68.868 -0.095 0.000 1.061 177 T HN 0.496 nan 8.240 nan 0.000 0.518 178 N N -1.493 117.133 118.700 -0.124 0.000 2.741 178 N HA -0.186 4.524 4.740 -0.050 0.000 0.251 178 N C -0.954 174.507 175.510 -0.081 0.000 1.112 178 N CA 0.562 53.562 53.050 -0.083 0.000 0.750 178 N CB -1.794 36.645 38.487 -0.080 0.000 1.119 178 N HN 0.640 nan 8.380 nan 0.000 0.561 179 F N 1.781 121.599 119.950 -0.220 0.000 2.424 179 F HA 0.301 4.803 4.527 -0.042 0.000 0.356 179 F C 0.291 176.171 175.800 0.132 0.000 1.110 179 F CA -1.079 56.858 58.000 -0.104 0.000 1.161 179 F CB 0.650 39.592 39.000 -0.096 0.000 1.115 179 F HN -0.037 nan 8.300 nan 0.000 0.507 180 D N 8.949 128.929 120.400 -0.700 0.000 2.396 180 D HA 0.235 4.844 4.640 -0.050 0.000 0.225 180 D C -1.725 174.239 176.300 -0.560 0.000 1.121 180 D CA -2.430 51.331 54.000 -0.398 0.000 0.853 180 D CB 1.512 42.172 40.800 -0.233 0.000 1.043 180 D HN 0.324 nan 8.370 nan 0.000 0.500 181 P HA -0.065 nan 4.420 nan 0.000 0.234 181 P C 0.971 178.333 177.300 0.103 0.000 1.167 181 P CA 0.308 63.449 63.100 0.067 0.000 0.763 181 P CB 0.421 32.187 31.700 0.109 0.000 0.835 182 R N -0.156 120.397 120.500 0.089 0.000 2.189 182 R HA 0.007 4.316 4.340 -0.050 0.000 0.223 182 R C 2.361 178.675 176.300 0.022 0.000 1.092 182 R CA 1.169 57.319 56.100 0.084 0.000 0.989 182 R CB -0.835 29.495 30.300 0.049 0.000 0.876 182 R HN 0.233 nan 8.270 nan 0.000 0.457 183 G N 0.067 108.856 108.800 -0.020 0.000 2.848 183 G HA2 -0.042 3.888 3.960 -0.050 0.000 0.208 183 G HA3 -0.042 3.888 3.960 -0.050 0.000 0.208 183 G C 1.055 175.999 174.900 0.073 0.000 1.152 183 G CA 0.024 45.129 45.100 0.008 0.000 0.789 183 G HN 0.169 nan 8.290 nan 0.000 0.531 184 L N -0.052 121.222 121.223 0.084 0.000 2.766 184 L HA 0.394 4.704 4.340 -0.050 0.000 0.242 184 L C 0.362 177.269 176.870 0.062 0.000 1.136 184 L CA -0.147 54.758 54.840 0.108 0.000 0.933 184 L CB 0.222 42.340 42.059 0.097 0.000 1.241 184 L HN 0.048 nan 8.230 nan 0.000 0.522 185 L N 2.082 123.328 121.223 0.038 0.000 2.326 185 L HA 0.364 4.674 4.340 -0.050 0.000 0.278 185 L C -1.809 175.062 176.870 0.002 0.000 1.092 185 L CA -1.713 53.131 54.840 0.007 0.000 0.810 185 L CB 0.619 42.662 42.059 -0.027 0.000 1.153 185 L HN -0.135 nan 8.230 nan 0.000 0.439 186 P HA 0.145 nan 4.420 nan 0.000 0.279 186 P C 0.049 177.335 177.300 -0.024 0.000 1.282 186 P CA -0.434 62.661 63.100 -0.007 0.000 0.788 186 P CB 1.159 32.853 31.700 -0.010 0.000 1.139 187 E N -0.652 119.532 120.200 -0.026 0.000 2.047 187 E HA -0.060 4.260 4.350 -0.050 0.000 0.191 187 E C 0.870 177.441 176.600 -0.048 0.000 0.987 187 E CA 0.993 57.372 56.400 -0.034 0.000 0.799 187 E CB -0.163 29.518 29.700 -0.031 0.000 0.752 187 E HN 0.327 nan 8.360 nan 0.000 0.449 188 S N -0.187 115.476 115.700 -0.061 0.000 2.554 188 S HA 0.229 4.669 4.470 -0.050 0.000 0.278 188 S C 0.425 174.982 174.600 -0.072 0.000 1.242 188 S CA -0.525 57.627 58.200 -0.080 0.000 1.051 188 S CB 0.695 63.820 63.200 -0.124 0.000 0.986 188 S HN 0.157 nan 8.310 nan 0.000 0.502 189 L N 2.735 123.927 121.223 -0.051 0.000 2.741 189 L HA 0.278 4.588 4.340 -0.050 0.000 0.237 189 L C -0.154 176.759 176.870 0.071 0.000 1.178 189 L CA -0.221 54.619 54.840 -0.001 0.000 0.973 189 L CB -0.070 41.992 42.059 0.005 0.000 1.255 189 L HN 0.557 nan 8.230 nan 0.000 0.498 190 D N 1.168 121.520 120.400 -0.079 0.000 2.472 190 D HA 0.186 4.796 4.640 -0.050 0.000 0.237 190 D C -0.473 175.751 176.300 -0.128 0.000 1.141 190 D CA 0.823 54.704 54.000 -0.199 0.000 0.875 190 D CB 0.571 41.023 40.800 -0.580 0.000 1.192 190 D HN 0.132 nan 8.370 nan 0.000 0.450 191 Y N -1.166 119.066 120.300 -0.112 0.000 2.689 191 Y HA 0.583 5.103 4.550 -0.049 0.000 0.333 191 Y C -1.719 174.143 175.900 -0.064 0.000 1.208 191 Y CA -1.461 56.559 58.100 -0.132 0.000 1.055 191 Y CB 0.940 39.379 38.460 -0.036 0.000 1.304 191 Y HN 0.225 nan 8.280 nan 0.000 0.455 192 W N 1.174 122.720 121.300 0.411 0.000 2.606 192 W HA 0.636 5.265 4.660 -0.052 0.000 0.332 192 W C -0.727 176.042 176.519 0.417 0.000 1.052 192 W CA -0.739 56.782 57.345 0.294 0.000 1.223 192 W CB 2.336 31.946 29.460 0.249 0.000 1.383 192 W HN 0.740 nan 8.180 nan 0.000 0.524 193 T N 3.052 117.950 114.554 0.573 0.000 2.912 193 T HA 0.695 5.014 4.350 -0.050 0.000 0.299 193 T C -1.569 173.394 174.700 0.438 0.000 1.052 193 T CA -0.207 62.166 62.100 0.454 0.000 0.996 193 T CB 1.382 70.467 68.868 0.361 0.000 1.070 193 T HN 0.341 nan 8.240 nan 0.000 0.465 194 Y N 1.806 122.239 120.300 0.222 0.000 2.677 194 Y HA 0.757 5.277 4.550 -0.051 0.000 0.334 194 Y C -3.242 172.784 175.900 0.212 0.000 1.196 194 Y CA -2.390 55.818 58.100 0.181 0.000 1.059 194 Y CB 0.889 39.446 38.460 0.161 0.000 1.315 194 Y HN 0.382 nan 8.280 nan 0.000 0.455 195 P HA 0.461 nan 4.420 nan 0.000 0.293 195 P C -0.534 176.842 177.300 0.128 0.000 1.313 195 P CA 0.391 63.523 63.100 0.055 0.000 0.787 195 P CB 1.743 33.511 31.700 0.114 0.000 0.910 196 G N 2.081 110.939 108.800 0.097 0.000 3.107 196 G HA2 0.672 4.602 3.960 -0.050 0.000 0.233 196 G HA3 0.672 4.602 3.960 -0.050 0.000 0.233 196 G C -0.809 174.267 174.900 0.293 0.000 1.168 196 G CA -0.381 44.900 45.100 0.303 0.000 0.801 196 G HN 0.613 nan 8.290 nan 0.000 0.605 197 S N -1.648 114.303 115.700 0.419 0.000 2.806 197 S HA 0.719 5.159 4.470 -0.050 0.000 0.306 197 S C -0.630 174.215 174.600 0.408 0.000 1.167 197 S CA -0.761 57.617 58.200 0.298 0.000 0.847 197 S CB 0.864 64.179 63.200 0.193 0.000 1.216 197 S HN 0.575 nan 8.310 nan 0.000 0.532 198 L N 1.516 122.876 121.223 0.228 0.000 2.439 198 L HA 0.309 4.619 4.340 -0.050 0.000 0.269 198 L C 1.687 178.701 176.870 0.240 0.000 1.179 198 L CA -0.038 54.943 54.840 0.235 0.000 0.828 198 L CB 0.864 42.980 42.059 0.094 0.000 1.106 198 L HN 1.084 nan 8.230 nan 0.000 0.467 199 T N -3.554 111.194 114.554 0.322 0.000 3.107 199 T HA 0.049 4.369 4.350 -0.050 0.000 0.249 199 T C 0.595 175.387 174.700 0.154 0.000 1.096 199 T CA 0.175 62.430 62.100 0.259 0.000 1.012 199 T CB -0.315 68.726 68.868 0.289 0.000 0.977 199 T HN 0.727 nan 8.240 nan 0.000 0.527 200 T N -1.009 113.503 114.554 -0.071 0.000 2.924 200 T HA 0.648 4.968 4.350 -0.050 0.000 0.291 200 T C -3.361 170.750 174.700 -0.982 0.000 1.045 200 T CA -2.527 59.192 62.100 -0.635 0.000 1.015 200 T CB 1.855 70.524 68.868 -0.333 0.000 1.103 200 T HN -0.222 nan 8.240 nan 0.000 0.496 201 P HA 0.163 nan 4.420 nan 0.000 0.267 201 P C -1.679 174.997 177.300 -1.041 0.000 1.200 201 P CA -1.210 60.791 63.100 -1.831 0.000 0.772 201 P CB 0.096 30.043 31.700 -2.922 0.000 0.855 202 P HA 0.029 nan 4.420 nan 0.000 0.247 202 P C 0.159 177.238 177.300 -0.368 0.000 1.225 202 P CA 0.355 63.087 63.100 -0.613 0.000 0.768 202 P CB -0.173 31.479 31.700 -0.081 0.000 1.020 203 L N -2.490 118.508 121.223 -0.375 0.000 3.737 203 L HA -0.205 4.105 4.340 -0.050 0.000 0.418 203 L C 0.358 177.211 176.870 -0.029 0.000 1.216 203 L CA 0.057 54.804 54.840 -0.156 0.000 0.915 203 L CB -2.283 39.702 42.059 -0.125 0.000 1.834 203 L HN 0.099 nan 8.230 nan 0.000 0.943 204 L N 0.854 122.060 121.223 -0.028 0.000 2.499 204 L HA 0.005 4.315 4.340 -0.050 0.000 0.273 204 L C 1.270 178.158 176.870 0.030 0.000 1.195 204 L CA 0.436 55.277 54.840 0.001 0.000 0.882 204 L CB 0.143 42.188 42.059 -0.023 0.000 1.133 204 L HN 0.194 nan 8.230 nan 0.000 0.483 205 E N 2.984 123.205 120.200 0.035 0.000 2.110 205 E HA 0.116 4.436 4.350 -0.050 0.000 0.300 205 E C -0.162 176.454 176.600 0.027 0.000 1.278 205 E CA -0.239 56.195 56.400 0.056 0.000 1.365 205 E CB 0.098 29.837 29.700 0.064 0.000 1.283 205 E HN 0.641 nan 8.360 nan 0.000 0.490 206 C N 0.779 120.084 119.300 0.008 0.000 3.255 206 C HA 0.234 4.664 4.460 -0.050 0.000 0.282 206 C C 0.571 175.550 174.990 -0.018 0.000 1.441 206 C CA -0.545 58.461 59.018 -0.020 0.000 1.785 206 C CB -0.479 27.219 27.740 -0.071 0.000 2.583 206 C HN 0.259 nan 8.230 nan 0.000 0.615 207 V N 1.489 121.385 119.914 -0.030 0.000 2.435 207 V HA 0.414 4.504 4.120 -0.050 0.000 0.290 207 V C 0.107 176.090 176.094 -0.184 0.000 1.030 207 V CA 0.275 62.482 62.300 -0.155 0.000 0.881 207 V CB 1.698 33.326 31.823 -0.326 0.000 0.983 207 V HN 0.336 nan 8.190 nan 0.000 0.445 208 T N 4.632 119.031 114.554 -0.258 0.000 2.781 208 T HA 0.315 4.635 4.350 -0.050 0.000 0.305 208 T C -0.544 173.932 174.700 -0.374 0.000 1.001 208 T CA -0.074 61.882 62.100 -0.241 0.000 0.950 208 T CB 0.069 68.801 68.868 -0.228 0.000 0.955 208 T HN 0.564 nan 8.240 nan 0.000 0.471 209 W N 3.613 124.678 121.300 -0.393 0.000 2.315 209 W HA 0.574 5.202 4.660 -0.054 0.000 0.316 209 W C 0.054 176.429 176.519 -0.240 0.000 1.211 209 W CA -0.739 56.386 57.345 -0.367 0.000 1.201 209 W CB 0.583 29.703 29.460 -0.567 0.000 1.184 209 W HN 0.438 nan 8.180 nan 0.000 0.544 210 I N 4.457 125.052 120.570 0.041 0.000 2.476 210 I HA 0.196 4.336 4.170 -0.050 0.000 0.281 210 I C -0.940 175.221 176.117 0.074 0.000 1.040 210 I CA -0.883 60.392 61.300 -0.041 0.000 1.094 210 I CB 0.968 38.743 38.000 -0.376 0.000 1.219 210 I HN -0.095 nan 8.210 nan 0.000 0.450 211 V N 6.885 126.930 119.914 0.218 0.000 2.347 211 V HA 0.381 4.471 4.120 -0.050 0.000 0.280 211 V C 0.331 176.561 176.094 0.228 0.000 1.021 211 V CA -0.592 61.802 62.300 0.157 0.000 0.847 211 V CB 1.663 33.569 31.823 0.138 0.000 0.990 211 V HN 0.494 nan 8.190 nan 0.000 0.444 212 L N 4.395 125.658 121.223 0.066 0.000 2.416 212 L HA 0.270 4.580 4.340 -0.050 0.000 0.272 212 L C 1.681 178.579 176.870 0.046 0.000 1.161 212 L CA -0.037 54.824 54.840 0.036 0.000 0.845 212 L CB 0.478 42.527 42.059 -0.017 0.000 1.119 212 L HN 0.707 nan 8.230 nan 0.000 0.464 213 K N 2.559 122.840 120.400 -0.198 0.000 2.057 213 K HA -0.110 4.179 4.320 -0.050 0.000 0.206 213 K C 0.728 177.326 176.600 -0.003 0.000 1.050 213 K CA 0.996 57.108 56.287 -0.291 0.000 0.935 213 K CB 0.203 32.212 32.500 -0.819 0.000 0.715 213 K HN 0.643 nan 8.250 nan 0.000 0.439 214 E N 2.563 122.720 120.200 -0.071 0.000 2.180 214 E HA 0.131 4.451 4.350 -0.050 0.000 0.283 214 E C -2.347 174.266 176.600 0.021 0.000 1.061 214 E CA -2.510 53.878 56.400 -0.020 0.000 0.861 214 E CB 0.904 30.567 29.700 -0.062 0.000 1.056 214 E HN 0.161 nan 8.360 nan 0.000 0.407 215 P HA 0.159 nan 4.420 nan 0.000 0.279 215 P C -0.282 177.040 177.300 0.038 0.000 1.252 215 P CA -0.344 62.760 63.100 0.007 0.000 0.811 215 P CB 0.903 32.541 31.700 -0.103 0.000 1.035 216 I N -1.375 119.228 120.570 0.054 0.000 2.498 216 I HA 0.564 4.704 4.170 -0.050 0.000 0.301 216 I C 0.085 176.245 176.117 0.071 0.000 0.984 216 I CA -0.860 60.477 61.300 0.061 0.000 1.204 216 I CB 1.722 39.767 38.000 0.076 0.000 1.362 216 I HN 0.256 nan 8.210 nan 0.000 0.471 217 S N 4.843 120.578 115.700 0.057 0.000 2.475 217 S HA 0.811 5.251 4.470 -0.050 0.000 0.298 217 S C -0.275 174.341 174.600 0.026 0.000 1.119 217 S CA -0.567 57.663 58.200 0.050 0.000 1.085 217 S CB 1.616 64.842 63.200 0.044 0.000 1.028 217 S HN 0.919 nan 8.310 nan 0.000 0.489 218 V N -0.013 119.900 119.914 -0.002 0.000 3.046 218 V HA 0.898 4.988 4.120 -0.050 0.000 0.316 218 V C 0.190 176.245 176.094 -0.064 0.000 1.104 218 V CA -0.789 61.480 62.300 -0.051 0.000 1.006 218 V CB 1.216 32.960 31.823 -0.131 0.000 1.058 218 V HN 1.157 nan 8.190 nan 0.000 0.440 219 S N 0.649 116.301 115.700 -0.080 0.000 2.632 219 S HA 0.292 4.732 4.470 -0.050 0.000 0.267 219 S C 1.341 175.882 174.600 -0.099 0.000 1.276 219 S CA 0.410 58.568 58.200 -0.069 0.000 0.998 219 S CB 1.232 64.399 63.200 -0.054 0.000 0.953 219 S HN 1.335 nan 8.310 nan 0.000 0.547 220 S N 0.760 116.418 115.700 -0.070 0.000 2.370 220 S HA -0.165 4.275 4.470 -0.050 0.000 0.226 220 S C 1.590 176.134 174.600 -0.094 0.000 1.033 220 S CA 1.838 59.995 58.200 -0.072 0.000 1.011 220 S CB -0.847 62.329 63.200 -0.041 0.000 0.852 220 S HN 0.812 nan 8.310 nan 0.000 0.457 221 E N 0.965 121.117 120.200 -0.081 0.000 2.110 221 E HA -0.128 4.192 4.350 -0.050 0.000 0.193 221 E C 2.390 178.915 176.600 -0.126 0.000 0.988 221 E CA 1.317 57.668 56.400 -0.081 0.000 0.804 221 E CB -0.173 29.494 29.700 -0.056 0.000 0.745 221 E HN 0.640 nan 8.360 nan 0.000 0.458 222 Q N -0.086 119.612 119.800 -0.169 0.000 2.046 222 Q HA -0.090 4.220 4.340 -0.050 0.000 0.200 222 Q C 2.378 178.090 176.000 -0.480 0.000 0.975 222 Q CA 1.340 56.985 55.803 -0.263 0.000 0.836 222 Q CB -0.245 28.336 28.738 -0.261 0.000 0.896 222 Q HN 0.217 nan 8.270 nan 0.000 0.428 223 V N 1.050 120.666 119.914 -0.497 0.000 2.626 223 V HA -0.183 3.907 4.120 -0.050 0.000 0.252 223 V C 1.958 177.850 176.094 -0.336 0.000 1.067 223 V CA 1.122 63.048 62.300 -0.623 0.000 1.081 223 V CB -0.263 31.334 31.823 -0.377 0.000 0.686 223 V HN 0.326 nan 8.190 nan 0.000 0.468 224 L N -0.340 120.769 121.223 -0.190 0.000 2.046 224 L HA -0.198 4.112 4.340 -0.050 0.000 0.208 224 L C 2.671 179.502 176.870 -0.064 0.000 1.077 224 L CA 1.994 56.783 54.840 -0.085 0.000 0.747 224 L CB -0.566 41.458 42.059 -0.058 0.000 0.896 224 L HN 0.295 nan 8.230 nan 0.000 0.432 225 K N -0.751 119.598 120.400 -0.085 0.000 2.097 225 K HA -0.153 4.137 4.320 -0.050 0.000 0.206 225 K C 2.087 178.688 176.600 0.002 0.000 1.049 225 K CA 1.126 57.390 56.287 -0.039 0.000 0.933 225 K CB -0.217 32.256 32.500 -0.044 0.000 0.717 225 K HN 0.070 nan 8.250 nan 0.000 0.442 226 F N 1.841 121.555 119.950 -0.393 0.000 2.120 226 F HA -0.161 4.345 4.527 -0.035 0.000 0.300 226 F C 2.139 177.751 175.800 -0.314 0.000 1.095 226 F CA 1.283 58.885 58.000 -0.663 0.000 1.249 226 F CB -0.542 37.633 39.000 -1.376 0.000 0.995 226 F HN -0.029 nan 8.300 nan 0.000 0.480 227 R N 0.092 120.628 120.500 0.061 0.000 2.285 227 R HA -0.096 4.214 4.340 -0.050 0.000 0.213 227 R C 1.749 178.123 176.300 0.125 0.000 1.068 227 R CA 0.680 56.914 56.100 0.223 0.000 1.004 227 R CB -0.280 30.127 30.300 0.177 0.000 0.873 227 R HN 0.311 nan 8.270 nan 0.000 0.467 228 K N 0.468 120.900 120.400 0.054 0.000 2.418 228 K HA 0.088 4.378 4.320 -0.050 0.000 0.195 228 K C 0.597 177.203 176.600 0.010 0.000 1.035 228 K CA 0.183 56.483 56.287 0.021 0.000 1.003 228 K CB 0.154 32.650 32.500 -0.007 0.000 0.793 228 K HN 0.100 nan 8.250 nan 0.000 0.494 229 L N 1.477 122.717 121.223 0.027 0.000 2.476 229 L HA 0.011 4.321 4.340 -0.050 0.000 0.264 229 L C 0.203 177.060 176.870 -0.021 0.000 1.224 229 L CA 0.127 54.975 54.840 0.013 0.000 0.821 229 L CB 0.273 42.382 42.059 0.082 0.000 1.101 229 L HN 0.154 nan 8.230 nan 0.000 0.488 230 N N 0.085 118.769 118.700 -0.028 0.000 2.319 230 N HA 0.294 5.004 4.740 -0.050 0.000 0.305 230 N C 0.152 175.667 175.510 0.007 0.000 1.103 230 N CA -0.642 52.390 53.050 -0.029 0.000 0.815 230 N CB 1.736 40.234 38.487 0.019 0.000 1.288 230 N HN 0.425 nan 8.380 nan 0.000 0.493 231 F N 0.571 120.556 119.950 0.057 0.000 2.219 231 F HA -0.042 4.432 4.527 -0.088 0.000 0.294 231 F C 1.392 177.197 175.800 0.009 0.000 1.086 231 F CA 0.056 58.080 58.000 0.040 0.000 1.330 231 F CB 0.114 39.134 39.000 0.034 0.000 1.047 231 F HN 0.563 nan 8.300 nan 0.000 0.495 232 N N 0.373 119.200 118.700 0.212 0.000 2.326 232 N HA 0.293 5.003 4.740 -0.050 0.000 0.239 232 N C 0.066 175.608 175.510 0.053 0.000 1.301 232 N CA 0.047 53.156 53.050 0.098 0.000 0.909 232 N CB 0.258 38.791 38.487 0.077 0.000 1.156 232 N HN 0.055 nan 8.380 nan 0.000 0.462 233 G N -1.405 107.407 108.800 0.020 0.000 2.477 233 G HA2 0.202 4.132 3.960 -0.050 0.000 0.304 233 G HA3 0.202 4.132 3.960 -0.050 0.000 0.304 233 G C -0.770 174.132 174.900 0.003 0.000 1.175 233 G CA -0.731 44.370 45.100 0.002 0.000 0.907 233 G HN 0.825 nan 8.290 nan 0.000 0.509 234 E N -0.657 119.540 120.200 -0.005 0.000 2.467 234 E HA 0.299 4.619 4.350 -0.050 0.000 0.264 234 E C 1.280 177.877 176.600 -0.004 0.000 1.020 234 E CA 0.799 57.196 56.400 -0.006 0.000 0.945 234 E CB 0.057 29.750 29.700 -0.012 0.000 0.942 234 E HN 1.222 nan 8.360 nan 0.000 0.449 235 G N 3.005 111.804 108.800 -0.001 0.000 2.160 235 G HA2 -0.288 3.642 3.960 -0.050 0.000 0.251 235 G HA3 -0.288 3.642 3.960 -0.050 0.000 0.251 235 G C -0.249 174.652 174.900 0.003 0.000 1.008 235 G CA 0.658 45.758 45.100 -0.000 0.000 0.724 235 G HN 0.586 nan 8.290 nan 0.000 0.514 236 E N -0.530 119.675 120.200 0.007 0.000 2.378 236 E HA 0.483 4.803 4.350 -0.050 0.000 0.265 236 E C -2.664 173.947 176.600 0.019 0.000 0.932 236 E CA -2.344 54.063 56.400 0.011 0.000 0.795 236 E CB 1.492 31.199 29.700 0.011 0.000 1.296 236 E HN 0.053 nan 8.360 nan 0.000 0.438 237 P HA -0.043 nan 4.420 nan 0.000 0.264 237 P C -0.846 176.480 177.300 0.042 0.000 1.193 237 P CA 0.263 63.380 63.100 0.029 0.000 0.763 237 P CB 0.354 32.070 31.700 0.028 0.000 0.810 238 E N 2.410 122.636 120.200 0.042 0.000 2.351 238 E HA 0.022 4.342 4.350 -0.050 0.000 0.266 238 E C -0.479 176.167 176.600 0.076 0.000 1.031 238 E CA -0.128 56.303 56.400 0.052 0.000 0.911 238 E CB 0.311 30.034 29.700 0.039 0.000 0.986 238 E HN 0.201 nan 8.360 nan 0.000 0.446 239 E N 5.172 125.436 120.200 0.107 0.000 2.267 239 E HA 0.215 4.535 4.350 -0.050 0.000 0.248 239 E C -1.063 175.616 176.600 0.132 0.000 0.899 239 E CA -0.501 56.001 56.400 0.170 0.000 0.764 239 E CB 0.562 30.416 29.700 0.256 0.000 1.227 239 E HN 0.540 nan 8.360 nan 0.000 0.421 240 L N 3.753 125.017 121.223 0.069 0.000 2.525 240 L HA 0.110 4.420 4.340 -0.050 0.000 0.278 240 L C 0.998 177.694 176.870 -0.290 0.000 1.218 240 L CA 0.379 55.201 54.840 -0.031 0.000 0.878 240 L CB 0.330 42.410 42.059 0.034 0.000 1.127 240 L HN 0.568 nan 8.230 nan 0.000 0.492 241 M N 6.005 125.316 119.600 -0.482 0.000 2.557 241 M HA 0.335 4.785 4.480 -0.050 0.000 0.328 241 M C -0.750 175.310 176.300 -0.401 0.000 1.423 241 M CA -0.280 54.361 55.300 -1.097 0.000 1.418 241 M CB -0.105 32.149 32.600 -0.576 0.000 1.381 241 M HN 0.464 nan 8.290 nan 0.000 0.467 242 V N 0.948 120.644 119.914 -0.362 0.000 3.114 242 V HA 0.549 4.639 4.120 -0.050 0.000 0.308 242 V C -0.394 175.699 176.094 -0.002 0.000 1.168 242 V CA -0.977 61.286 62.300 -0.061 0.000 1.015 242 V CB 1.936 33.855 31.823 0.160 0.000 1.050 242 V HN 0.738 nan 8.190 nan 0.000 0.433 243 D N 2.024 122.467 120.400 0.072 0.000 2.708 243 D HA -0.158 4.452 4.640 -0.050 0.000 0.236 243 D C 0.239 176.436 176.300 -0.173 0.000 1.146 243 D CA 1.456 55.584 54.000 0.213 0.000 0.662 243 D CB -0.953 39.963 40.800 0.193 0.000 1.059 243 D HN 1.075 nan 8.370 nan 0.000 0.428 244 N N 0.525 119.020 118.700 -0.342 0.000 3.250 244 N HA 0.108 4.817 4.740 -0.050 0.000 0.307 244 N C -0.209 175.011 175.510 -0.484 0.000 1.355 244 N CA -0.554 51.862 53.050 -1.057 0.000 1.192 244 N CB -0.449 37.556 38.487 -0.803 0.000 1.478 244 N HN 0.421 nan 8.380 nan 0.000 0.543 245 W N -0.603 120.638 121.300 -0.098 0.000 2.936 245 W HA 0.519 5.147 4.660 -0.052 0.000 0.338 245 W C -0.685 176.035 176.519 0.335 0.000 1.121 245 W CA -1.026 56.443 57.345 0.206 0.000 1.209 245 W CB 0.795 30.327 29.460 0.120 0.000 1.420 245 W HN -0.088 nan 8.180 nan 0.000 0.516 246 R N 4.135 124.903 120.500 0.445 0.000 2.349 246 R HA 0.416 4.726 4.340 -0.050 0.000 0.299 246 R C -2.090 174.368 176.300 0.265 0.000 1.027 246 R CA -1.440 54.780 56.100 0.200 0.000 0.958 246 R CB 1.572 32.019 30.300 0.245 0.000 1.047 246 R HN 0.184 nan 8.270 nan 0.000 0.468 247 P HA 0.077 nan 4.420 nan 0.000 0.275 247 P C -0.976 176.380 177.300 0.093 0.000 1.266 247 P CA -0.353 62.899 63.100 0.254 0.000 0.793 247 P CB 0.577 32.362 31.700 0.142 0.000 1.074 248 A N 1.565 124.426 122.820 0.068 0.000 2.540 248 A HA 0.113 4.403 4.320 -0.050 0.000 0.239 248 A C 0.523 178.088 177.584 -0.032 0.000 1.061 248 A CA 0.195 52.220 52.037 -0.020 0.000 0.758 248 A CB -0.471 18.512 19.000 -0.029 0.000 0.991 248 A HN 0.420 nan 8.150 nan 0.000 0.502 249 Q N 1.019 120.789 119.800 -0.050 0.000 2.241 249 Q HA 0.454 4.763 4.340 -0.050 0.000 0.262 249 Q C -2.509 173.466 176.000 -0.041 0.000 1.014 249 Q CA -2.170 53.612 55.803 -0.035 0.000 0.885 249 Q CB 0.051 28.782 28.738 -0.011 0.000 1.311 249 Q HN 0.468 nan 8.270 nan 0.000 0.461 250 P HA -0.042 nan 4.420 nan 0.000 0.263 250 P C 0.563 177.846 177.300 -0.028 0.000 1.195 250 P CA -0.015 63.067 63.100 -0.030 0.000 0.762 250 P CB 0.405 32.093 31.700 -0.020 0.000 0.799 251 L N 4.491 125.686 121.223 -0.047 0.000 2.131 251 L HA -0.143 4.167 4.340 -0.050 0.000 0.210 251 L C 1.047 177.911 176.870 -0.010 0.000 1.092 251 L CA 1.623 56.431 54.840 -0.053 0.000 0.759 251 L CB -0.837 41.174 42.059 -0.080 0.000 0.903 251 L HN 0.431 nan 8.230 nan 0.000 0.435 252 K N -1.076 119.320 120.400 -0.007 0.000 1.987 252 K HA -0.407 3.883 4.320 -0.050 0.000 0.206 252 K C 0.732 177.341 176.600 0.014 0.000 1.587 252 K CA 1.606 57.898 56.287 0.007 0.000 0.589 252 K CB -1.406 31.107 32.500 0.021 0.000 0.682 252 K HN 0.429 nan 8.250 nan 0.000 0.876 253 N N 2.273 120.989 118.700 0.027 0.000 2.747 253 N HA -0.057 4.653 4.740 -0.050 0.000 0.252 253 N C -0.701 174.837 175.510 0.047 0.000 1.352 253 N CA 0.175 53.245 53.050 0.033 0.000 0.960 253 N CB 0.015 38.523 38.487 0.035 0.000 1.303 253 N HN 0.147 nan 8.380 nan 0.000 0.518 254 R N 0.026 120.553 120.500 0.045 0.000 2.808 254 R HA 0.349 4.659 4.340 -0.050 0.000 0.272 254 R C -1.162 175.165 176.300 0.045 0.000 0.995 254 R CA -0.702 55.438 56.100 0.067 0.000 0.917 254 R CB 1.786 32.151 30.300 0.109 0.000 1.217 254 R HN 0.208 nan 8.270 nan 0.000 0.471 255 Q N 1.180 121.022 119.800 0.070 0.000 2.337 255 Q HA 0.473 4.782 4.340 -0.050 0.000 0.270 255 Q C -0.970 175.084 176.000 0.090 0.000 1.043 255 Q CA -0.619 55.216 55.803 0.054 0.000 0.794 255 Q CB 2.840 31.608 28.738 0.049 0.000 1.281 255 Q HN 0.416 nan 8.270 nan 0.000 0.446 256 I N 2.991 123.595 120.570 0.057 0.000 2.315 256 I HA 0.283 4.423 4.170 -0.050 0.000 0.291 256 I C -0.147 176.048 176.117 0.129 0.000 1.006 256 I CA -0.681 60.688 61.300 0.114 0.000 1.265 256 I CB 0.617 38.622 38.000 0.009 0.000 1.387 256 I HN 0.214 nan 8.210 nan 0.000 0.475 257 K N 5.026 125.528 120.400 0.170 0.000 2.123 257 K HA 0.751 5.041 4.320 -0.050 0.000 0.259 257 K C -0.541 176.120 176.600 0.102 0.000 0.960 257 K CA -0.606 55.735 56.287 0.091 0.000 0.872 257 K CB 2.122 34.647 32.500 0.041 0.000 1.079 257 K HN 0.642 nan 8.250 nan 0.000 0.440 258 A N 0.699 123.477 122.820 -0.071 0.000 2.337 258 A HA 0.349 4.639 4.320 -0.050 0.000 0.329 258 A C 0.826 178.140 177.584 -0.450 0.000 1.146 258 A CA -0.440 51.406 52.037 -0.318 0.000 0.800 258 A CB 0.710 19.332 19.000 -0.630 0.000 1.220 258 A HN 0.721 nan 8.150 nan 0.000 0.472 259 S N 0.713 116.068 115.700 -0.574 0.000 2.558 259 S HA 0.246 4.686 4.470 -0.050 0.000 0.217 259 S C 0.168 174.749 174.600 -0.032 0.000 0.975 259 S CA 0.210 58.111 58.200 -0.498 0.000 0.912 259 S CB -0.708 61.834 63.200 -1.096 0.000 0.776 259 S HN 0.991 nan 8.310 nan 0.000 0.526 260 F N 0.243 120.162 119.950 -0.052 0.000 2.579 260 F HA 0.827 5.323 4.527 -0.051 0.000 0.324 260 F C -0.195 175.680 175.800 0.126 0.000 1.058 260 F CA -1.695 56.331 58.000 0.043 0.000 0.944 260 F CB 1.099 40.028 39.000 -0.120 0.000 1.245 260 F HN -0.295 nan 8.300 nan 0.000 0.477 261 K N 0.000 120.379 120.400 -0.034 0.000 2.780 261 K HA 0.000 4.290 4.320 -0.050 0.000 0.191 261 K CA 0.000 56.126 56.287 -0.268 0.000 0.838 261 K CB 0.000 32.191 32.500 -0.516 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543