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 2wsn_1_A DATA FIRST_RESID 4 DATA SEQUENCE GEELFTGVVP ILVELDGDVN GHKFSVSGEG EGDATYGKLT LKFICTTGKL DATA SEQUENCE PVPWPTLVTT LXXXVQCFSR YPDHMKQHDF FKSAMPEGYV QERTIFFKDD DATA SEQUENCE GNYKTRAEVK FEGDTLVNRI ELKGIDFKED GNILGHKLEY NYISHNVYIT DATA SEQUENCE ADKQKNGIKA NFKIRHNIED GSVQLADHYQ QNTPIGDGPV LLPDNHYLST DATA SEQUENCE QSALSKDPNE KRDHMVLLEF VTAAGIT 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 4 G C 0.000 175.000 174.900 0.167 0.000 0.946 4 G CA 0.000 45.139 45.100 0.065 0.000 0.502 5 E N 0.639 120.901 120.200 0.104 0.000 2.209 5 E HA -0.022 4.327 4.350 -0.001 0.000 0.196 5 E C 2.136 178.830 176.600 0.156 0.000 0.993 5 E CA 2.610 59.093 56.400 0.138 0.000 0.819 5 E CB -1.244 28.468 29.700 0.020 0.000 0.745 5 E HN 0.973 nan 8.360 nan 0.000 0.477 6 E N 0.426 120.661 120.200 0.059 0.000 2.204 6 E HA 0.015 4.364 4.350 -0.001 0.000 0.195 6 E C 2.097 178.677 176.600 -0.034 0.000 0.990 6 E CA 1.193 57.597 56.400 0.007 0.000 0.821 6 E CB -0.777 28.902 29.700 -0.034 0.000 0.750 6 E HN 0.644 nan 8.360 nan 0.000 0.477 7 L N -1.702 119.464 121.223 -0.095 0.000 2.465 7 L HA 0.126 4.466 4.340 -0.001 0.000 0.224 7 L C 1.368 177.998 176.870 -0.400 0.000 1.145 7 L CA 0.551 55.172 54.840 -0.364 0.000 0.834 7 L CB 0.076 41.697 42.059 -0.729 0.000 0.944 7 L HN 0.280 nan 8.230 nan 0.000 0.451 8 F N -1.605 118.366 119.950 0.035 0.000 2.661 8 F HA 0.047 4.574 4.527 -0.001 0.000 0.306 8 F C 2.262 178.113 175.800 0.085 0.000 1.094 8 F CA 0.211 58.266 58.000 0.092 0.000 1.254 8 F CB -0.184 38.835 39.000 0.031 0.000 1.040 8 F HN -0.001 nan 8.300 nan 0.000 0.562 9 T N -2.562 112.086 114.554 0.158 0.000 2.962 9 T HA 0.168 4.517 4.350 -0.001 0.000 0.270 9 T C 1.285 176.049 174.700 0.108 0.000 1.088 9 T CA 0.977 63.142 62.100 0.108 0.000 1.127 9 T CB -0.292 68.610 68.868 0.056 0.000 0.883 9 T HN 0.215 nan 8.240 nan 0.000 0.493 10 G N 0.359 109.230 108.800 0.118 0.000 3.212 10 G HA2 0.562 4.522 3.960 -0.001 0.000 0.188 10 G HA3 0.562 4.522 3.960 -0.001 0.000 0.188 10 G C -1.177 173.824 174.900 0.168 0.000 1.254 10 G CA -0.692 44.483 45.100 0.126 0.000 0.957 10 G HN 0.213 nan 8.290 nan 0.000 0.596 11 V N 0.567 120.562 119.914 0.135 0.000 2.461 11 V HA 0.417 4.536 4.120 -0.001 0.000 0.275 11 V C -0.172 175.993 176.094 0.118 0.000 1.047 11 V CA -0.344 62.031 62.300 0.126 0.000 0.955 11 V CB 0.982 32.852 31.823 0.078 0.000 0.988 11 V HN 0.369 nan 8.190 nan 0.000 0.471 12 V N 7.895 127.905 119.914 0.160 0.000 2.448 12 V HA 0.408 4.527 4.120 -0.001 0.000 0.295 12 V C -2.294 173.845 176.094 0.075 0.000 1.025 12 V CA -2.083 60.326 62.300 0.182 0.000 0.859 12 V CB 1.973 34.027 31.823 0.385 0.000 0.988 12 V HN 0.719 nan 8.190 nan 0.000 0.431 13 P HA 0.391 nan 4.420 nan 0.000 0.271 13 P C -0.788 176.506 177.300 -0.009 0.000 1.216 13 P CA 0.048 63.146 63.100 -0.004 0.000 0.776 13 P CB 0.802 32.507 31.700 0.008 0.000 0.881 14 I N 2.506 123.037 120.570 -0.065 0.000 2.569 14 I HA 0.425 4.594 4.170 -0.001 0.000 0.296 14 I C -0.190 175.897 176.117 -0.051 0.000 1.028 14 I CA -0.882 60.386 61.300 -0.053 0.000 1.082 14 I CB 1.709 39.643 38.000 -0.110 0.000 1.264 14 I HN 0.048 nan 8.210 nan 0.000 0.429 15 L N 5.975 127.187 121.223 -0.019 0.000 2.386 15 L HA 0.698 5.037 4.340 -0.001 0.000 0.271 15 L C -1.055 175.840 176.870 0.042 0.000 0.993 15 L CA -0.926 53.913 54.840 -0.003 0.000 0.819 15 L CB 2.275 44.336 42.059 0.002 0.000 1.294 15 L HN 0.227 nan 8.230 nan 0.000 0.414 16 V N 1.738 121.702 119.914 0.084 0.000 2.588 16 V HA 0.556 4.675 4.120 -0.001 0.000 0.304 16 V C -0.677 175.513 176.094 0.160 0.000 1.042 16 V CA -0.652 61.747 62.300 0.166 0.000 0.877 16 V CB 2.180 34.214 31.823 0.352 0.000 0.996 16 V HN 0.636 nan 8.190 nan 0.000 0.425 17 E N 4.081 124.357 120.200 0.125 0.000 2.263 17 E HA 0.548 4.897 4.350 -0.001 0.000 0.268 17 E C -1.408 175.239 176.600 0.079 0.000 0.884 17 E CA -0.448 56.013 56.400 0.101 0.000 0.766 17 E CB 3.146 32.883 29.700 0.062 0.000 1.196 17 E HN 0.638 nan 8.360 nan 0.000 0.416 18 L N 2.494 123.762 121.223 0.074 0.000 2.385 18 L HA 0.504 4.843 4.340 -0.001 0.000 0.273 18 L C -1.285 175.544 176.870 -0.069 0.000 0.990 18 L CA -0.577 54.270 54.840 0.012 0.000 0.821 18 L CB 1.492 43.573 42.059 0.036 0.000 1.279 18 L HN 0.226 nan 8.230 nan 0.000 0.412 19 D N 3.859 124.174 120.400 -0.141 0.000 2.308 19 D HA 0.642 5.282 4.640 -0.001 0.000 0.242 19 D C -0.324 175.724 176.300 -0.421 0.000 1.059 19 D CA -0.019 53.831 54.000 -0.250 0.000 0.830 19 D CB 2.228 42.935 40.800 -0.156 0.000 1.161 19 D HN 0.731 nan 8.370 nan 0.000 0.494 20 G N 0.553 108.860 108.800 -0.822 0.000 2.519 20 G HA2 0.502 4.461 3.960 -0.001 0.000 0.307 20 G HA3 0.502 4.461 3.960 -0.001 0.000 0.307 20 G C -1.444 172.972 174.900 -0.807 0.000 1.266 20 G CA -0.495 43.955 45.100 -1.082 0.000 0.970 20 G HN 0.292 nan 8.290 nan 0.000 0.481 21 D N 0.481 120.654 120.400 -0.380 0.000 2.478 21 D HA 0.349 4.988 4.640 -0.001 0.000 0.240 21 D C -1.311 175.006 176.300 0.029 0.000 1.364 21 D CA -0.235 53.702 54.000 -0.104 0.000 0.987 21 D CB 1.857 42.607 40.800 -0.084 0.000 1.328 21 D HN 0.183 nan 8.370 nan 0.000 0.584 22 V N 4.582 124.592 119.914 0.161 0.000 2.350 22 V HA 0.313 4.432 4.120 -0.001 0.000 0.285 22 V C 0.340 176.563 176.094 0.214 0.000 1.014 22 V CA -0.763 61.632 62.300 0.157 0.000 0.831 22 V CB 1.087 32.926 31.823 0.027 0.000 1.000 22 V HN 0.673 nan 8.190 nan 0.000 0.433 23 N N 4.076 122.905 118.700 0.214 0.000 2.708 23 N HA -0.217 4.523 4.740 -0.001 0.000 0.249 23 N C 1.175 176.697 175.510 0.019 0.000 1.097 23 N CA 1.819 54.975 53.050 0.175 0.000 0.710 23 N CB -1.031 37.613 38.487 0.261 0.000 1.032 23 N HN 1.436 nan 8.380 nan 0.000 0.551 24 G N -1.914 106.884 108.800 -0.003 0.000 2.176 24 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.253 24 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.253 24 G C -0.270 174.540 174.900 -0.149 0.000 0.979 24 G CA 0.367 45.410 45.100 -0.095 0.000 0.641 24 G HN 0.670 nan 8.290 nan 0.000 0.530 25 H N 1.544 120.641 119.070 0.045 0.000 2.934 25 H HA 0.345 4.900 4.556 -0.002 0.000 0.273 25 H C 0.490 175.902 175.328 0.140 0.000 1.121 25 H CA 0.241 56.328 56.048 0.064 0.000 1.451 25 H CB 0.538 30.317 29.762 0.029 0.000 1.469 25 H HN 0.351 nan 8.280 nan 0.000 0.476 26 K N 3.762 124.269 120.400 0.179 0.000 2.143 26 K HA 0.423 4.742 4.320 -0.001 0.000 0.272 26 K C -0.449 176.280 176.600 0.214 0.000 1.001 26 K CA -0.453 55.891 56.287 0.095 0.000 0.915 26 K CB 1.203 33.705 32.500 0.003 0.000 1.047 26 K HN 0.405 nan 8.250 nan 0.000 0.458 27 F N -2.384 117.541 119.950 -0.042 0.000 2.713 27 F HA 0.582 5.108 4.527 -0.002 0.000 0.311 27 F C -1.129 174.645 175.800 -0.043 0.000 1.141 27 F CA -1.015 56.955 58.000 -0.050 0.000 0.939 27 F CB 1.323 40.266 39.000 -0.094 0.000 1.325 27 F HN 0.258 nan 8.300 nan 0.000 0.453 28 S N 0.685 116.467 115.700 0.137 0.000 2.548 28 S HA 0.856 5.325 4.470 -0.001 0.000 0.286 28 S C -1.447 173.275 174.600 0.202 0.000 1.098 28 S CA -0.786 57.453 58.200 0.065 0.000 0.930 28 S CB 2.194 65.413 63.200 0.032 0.000 1.070 28 S HN 0.641 nan 8.310 nan 0.000 0.480 29 V N 1.698 121.728 119.914 0.194 0.000 2.709 29 V HA 0.699 4.818 4.120 -0.001 0.000 0.308 29 V C -0.325 175.927 176.094 0.265 0.000 1.062 29 V CA -0.593 61.884 62.300 0.295 0.000 0.901 29 V CB 2.016 34.056 31.823 0.362 0.000 1.003 29 V HN 0.821 nan 8.190 nan 0.000 0.425 30 S N 2.576 118.447 115.700 0.285 0.000 2.482 30 S HA 0.884 5.353 4.470 -0.001 0.000 0.303 30 S C -0.118 174.638 174.600 0.261 0.000 1.091 30 S CA 0.037 58.371 58.200 0.223 0.000 1.057 30 S CB 1.480 64.760 63.200 0.134 0.000 1.031 30 S HN 1.196 nan 8.310 nan 0.000 0.485 31 G N 2.471 111.383 108.800 0.188 0.000 2.563 31 G HA2 0.688 4.647 3.960 -0.001 0.000 0.302 31 G HA3 0.688 4.647 3.960 -0.001 0.000 0.302 31 G C -1.744 173.057 174.900 -0.165 0.000 1.301 31 G CA -0.687 44.345 45.100 -0.113 0.000 0.965 31 G HN 0.661 nan 8.290 nan 0.000 0.480 32 E N -0.609 119.415 120.200 -0.294 0.000 2.356 32 E HA 0.700 5.049 4.350 -0.001 0.000 0.275 32 E C -0.065 176.381 176.600 -0.257 0.000 0.904 32 E CA -0.771 55.507 56.400 -0.204 0.000 0.757 32 E CB 2.727 32.349 29.700 -0.130 0.000 1.232 32 E HN 0.957 nan 8.360 nan 0.000 0.442 33 G N 1.318 110.000 108.800 -0.197 0.000 2.441 33 G HA2 0.358 4.318 3.960 -0.001 0.000 0.225 33 G HA3 0.358 4.318 3.960 -0.001 0.000 0.225 33 G C -1.663 173.131 174.900 -0.176 0.000 1.200 33 G CA -0.520 44.463 45.100 -0.196 0.000 0.947 33 G HN 0.609 nan 8.290 nan 0.000 0.484 34 E N -1.421 118.652 120.200 -0.213 0.000 2.412 34 E HA 0.617 4.966 4.350 -0.001 0.000 0.279 34 E C -0.623 175.759 176.600 -0.364 0.000 0.984 34 E CA -0.861 55.402 56.400 -0.229 0.000 0.788 34 E CB 1.772 31.399 29.700 -0.123 0.000 1.277 34 E HN 1.287 nan 8.360 nan 0.000 0.455 35 G N 0.501 108.999 108.800 -0.504 0.000 2.591 35 G HA2 0.482 4.441 3.960 -0.001 0.000 0.306 35 G HA3 0.482 4.441 3.960 -0.001 0.000 0.306 35 G C -1.606 173.244 174.900 -0.084 0.000 1.334 35 G CA -0.491 44.169 45.100 -0.732 0.000 0.981 35 G HN 0.433 nan 8.290 nan 0.000 0.491 36 D N 1.336 121.806 120.400 0.117 0.000 2.378 36 D HA 0.446 5.085 4.640 -0.001 0.000 0.265 36 D C 1.175 177.672 176.300 0.328 0.000 1.229 36 D CA -0.093 54.077 54.000 0.282 0.000 0.914 36 D CB 1.244 42.207 40.800 0.271 0.000 1.140 36 D HN 0.375 nan 8.370 nan 0.000 0.516 37 A N 1.991 125.058 122.820 0.412 0.000 2.019 37 A HA -0.133 4.186 4.320 -0.001 0.000 0.219 37 A C 1.998 179.644 177.584 0.104 0.000 1.164 37 A CA 1.592 53.800 52.037 0.285 0.000 0.644 37 A CB -0.375 18.768 19.000 0.239 0.000 0.805 37 A HN 0.519 nan 8.150 nan 0.000 0.449 38 T N -1.212 113.341 114.554 -0.002 0.000 2.778 38 T HA -0.179 4.171 4.350 -0.001 0.000 0.269 38 T C 0.916 175.294 174.700 -0.536 0.000 1.050 38 T CA 1.891 63.793 62.100 -0.330 0.000 1.137 38 T CB -0.392 68.149 68.868 -0.545 0.000 0.860 38 T HN 0.678 nan 8.240 nan 0.000 0.468 39 Y N -0.319 120.071 120.300 0.149 0.000 2.584 39 Y HA 0.468 5.017 4.550 -0.001 0.000 0.254 39 Y C 1.627 177.659 175.900 0.221 0.000 1.177 39 Y CA -0.816 57.385 58.100 0.167 0.000 1.216 39 Y CB -0.049 38.522 38.460 0.184 0.000 1.172 39 Y HN 0.209 nan 8.280 nan 0.000 0.529 40 G N 1.467 110.417 108.800 0.250 0.000 2.283 40 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.280 40 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.280 40 G C 0.181 175.195 174.900 0.189 0.000 1.029 40 G CA 0.562 45.794 45.100 0.220 0.000 0.840 40 G HN 0.376 nan 8.290 nan 0.000 0.505 41 K N -0.316 120.170 120.400 0.143 0.000 2.274 41 K HA 0.705 5.024 4.320 -0.001 0.000 0.262 41 K C -0.468 176.008 176.600 -0.207 0.000 0.961 41 K CA -0.977 55.225 56.287 -0.142 0.000 0.833 41 K CB 0.635 33.165 32.500 0.050 0.000 1.102 41 K HN 0.082 nan 8.250 nan 0.000 0.436 42 L N 2.903 123.914 121.223 -0.353 0.000 2.365 42 L HA 0.448 4.787 4.340 -0.001 0.000 0.273 42 L C -0.501 176.200 176.870 -0.282 0.000 1.000 42 L CA -0.567 54.092 54.840 -0.302 0.000 0.819 42 L CB 2.177 44.096 42.059 -0.234 0.000 1.284 42 L HN 0.726 nan 8.230 nan 0.000 0.418 43 T N 1.337 115.751 114.554 -0.233 0.000 2.847 43 T HA 0.859 5.208 4.350 -0.001 0.000 0.291 43 T C -0.634 173.950 174.700 -0.194 0.000 0.998 43 T CA -0.584 61.406 62.100 -0.183 0.000 0.967 43 T CB 0.671 69.451 68.868 -0.146 0.000 0.954 43 T HN 0.338 nan 8.240 nan 0.000 0.441 44 L N 1.955 123.063 121.223 -0.192 0.000 2.393 44 L HA 0.710 5.049 4.340 -0.001 0.000 0.260 44 L C -0.508 176.148 176.870 -0.357 0.000 1.002 44 L CA -1.029 53.612 54.840 -0.330 0.000 0.818 44 L CB 2.814 44.650 42.059 -0.371 0.000 1.369 44 L HN 0.628 nan 8.230 nan 0.000 0.412 45 K N 1.764 121.862 120.400 -0.504 0.000 2.471 45 K HA 0.626 4.945 4.320 -0.001 0.000 0.252 45 K C -1.857 174.430 176.600 -0.523 0.000 0.938 45 K CA -0.400 55.669 56.287 -0.364 0.000 0.796 45 K CB 1.342 33.732 32.500 -0.183 0.000 1.161 45 K HN 0.328 nan 8.250 nan 0.000 0.425 46 F N 4.517 124.425 119.950 -0.070 0.000 2.480 46 F HA 0.545 5.071 4.527 -0.001 0.000 0.329 46 F C 0.014 175.817 175.800 0.005 0.000 1.091 46 F CA -0.860 57.133 58.000 -0.012 0.000 0.972 46 F CB 1.457 40.459 39.000 0.003 0.000 1.150 46 F HN 0.223 nan 8.300 nan 0.000 0.467 47 I N 2.154 122.941 120.570 0.362 0.000 2.498 47 I HA 0.251 4.420 4.170 -0.001 0.000 0.290 47 I C -0.930 175.475 176.117 0.481 0.000 1.032 47 I CA -0.766 60.752 61.300 0.364 0.000 1.073 47 I CB 1.946 40.063 38.000 0.195 0.000 1.251 47 I HN 0.568 nan 8.210 nan 0.000 0.426 48 C N 4.996 124.618 119.300 0.536 0.000 2.442 48 C HA 0.213 4.672 4.460 -0.001 0.000 0.362 48 C C 1.818 176.940 174.990 0.221 0.000 1.242 48 C CA 0.007 59.228 59.018 0.338 0.000 1.741 48 C CB -0.836 27.026 27.740 0.202 0.000 2.378 48 C HN 0.982 nan 8.230 nan 0.000 0.549 49 T N 0.812 115.478 114.554 0.186 0.000 3.113 49 T HA -0.057 4.292 4.350 -0.001 0.000 0.256 49 T C 1.214 175.974 174.700 0.101 0.000 1.131 49 T CA 1.233 63.411 62.100 0.131 0.000 1.074 49 T CB -0.362 68.572 68.868 0.111 0.000 0.944 49 T HN 0.835 nan 8.240 nan 0.000 0.516 50 T N -2.272 112.347 114.554 0.108 0.000 3.069 50 T HA 0.618 4.968 4.350 -0.001 0.000 0.252 50 T C 1.333 176.076 174.700 0.071 0.000 1.053 50 T CA 0.173 62.325 62.100 0.087 0.000 0.964 50 T CB 0.185 69.114 68.868 0.102 0.000 1.005 50 T HN 0.805 nan 8.240 nan 0.000 0.532 51 G N 1.666 110.509 108.800 0.072 0.000 2.436 51 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.205 51 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.205 51 G C -1.009 173.913 174.900 0.037 0.000 1.188 51 G CA -0.501 44.629 45.100 0.051 0.000 1.267 51 G HN 0.558 nan 8.290 nan 0.000 0.536 52 K N 0.624 121.022 120.400 -0.003 0.000 2.276 52 K HA 0.553 4.872 4.320 -0.001 0.000 0.283 52 K C -0.162 176.356 176.600 -0.136 0.000 1.044 52 K CA -0.628 55.625 56.287 -0.057 0.000 0.944 52 K CB 0.882 33.337 32.500 -0.076 0.000 1.012 52 K HN 0.493 nan 8.250 nan 0.000 0.472 53 L N 7.757 128.835 121.223 -0.242 0.000 2.410 53 L HA 0.189 4.528 4.340 -0.001 0.000 0.273 53 L C -1.773 174.844 176.870 -0.423 0.000 1.144 53 L CA -1.196 53.344 54.840 -0.500 0.000 0.863 53 L CB 1.021 42.568 42.059 -0.853 0.000 1.140 53 L HN 0.651 nan 8.230 nan 0.000 0.463 54 P HA 0.039 nan 4.420 nan 0.000 0.255 54 P C -0.462 176.519 177.300 -0.532 0.000 1.248 54 P CA 0.357 63.221 63.100 -0.392 0.000 0.807 54 P CB 0.220 31.690 31.700 -0.383 0.000 1.150 55 V N -4.840 114.699 119.914 -0.625 0.000 3.102 55 V HA 0.726 4.845 4.120 -0.001 0.000 0.312 55 V C -3.226 172.604 176.094 -0.440 0.000 1.135 55 V CA -3.350 58.567 62.300 -0.639 0.000 1.022 55 V CB 1.468 32.957 31.823 -0.557 0.000 1.056 55 V HN -0.341 nan 8.190 nan 0.000 0.436 56 P HA 0.256 nan 4.420 nan 0.000 0.276 56 P C -0.167 177.082 177.300 -0.085 0.000 1.230 56 P CA 0.111 63.154 63.100 -0.096 0.000 0.776 56 P CB 0.495 32.153 31.700 -0.070 0.000 0.888 57 W N 4.158 125.489 121.300 0.052 0.000 2.321 57 W HA -0.151 4.508 4.660 -0.001 0.000 0.306 57 W C -0.681 175.876 176.519 0.063 0.000 1.217 57 W CA 1.550 58.942 57.345 0.078 0.000 1.257 57 W CB -2.381 27.213 29.460 0.224 0.000 1.145 57 W HN 0.543 nan 8.180 nan 0.000 0.509 58 P HA -0.166 nan 4.420 nan 0.000 0.222 58 P C 1.563 178.958 177.300 0.160 0.000 1.147 58 P CA 2.532 65.732 63.100 0.167 0.000 0.790 58 P CB -0.498 31.255 31.700 0.087 0.000 0.780 59 T N -4.186 110.394 114.554 0.043 0.000 3.085 59 T HA 0.031 4.380 4.350 -0.001 0.000 0.263 59 T C 1.435 176.387 174.700 0.420 0.000 1.127 59 T CA 0.694 62.924 62.100 0.217 0.000 1.103 59 T CB -0.814 68.115 68.868 0.100 0.000 0.921 59 T HN 0.074 nan 8.240 nan 0.000 0.510 60 L N 0.212 121.593 121.223 0.262 0.000 2.616 60 L HA 0.256 4.596 4.340 -0.001 0.000 0.229 60 L C 2.436 179.402 176.870 0.158 0.000 1.110 60 L CA -0.091 54.869 54.840 0.200 0.000 0.884 60 L CB -0.023 42.083 42.059 0.078 0.000 1.115 60 L HN 0.113 nan 8.230 nan 0.000 0.481 61 V N 0.692 120.716 119.914 0.183 0.000 2.252 61 V HA -0.351 3.768 4.120 -0.001 0.000 0.249 61 V C 2.808 178.982 176.094 0.133 0.000 1.056 61 V CA 2.832 65.199 62.300 0.112 0.000 1.022 61 V CB -1.011 30.890 31.823 0.129 0.000 0.641 61 V HN 0.680 nan 8.190 nan 0.000 0.445 62 T N -3.210 111.486 114.554 0.238 0.000 2.833 62 T HA -0.203 4.146 4.350 -0.001 0.000 0.269 62 T C 1.740 176.592 174.700 0.252 0.000 1.054 62 T CA 2.027 64.288 62.100 0.268 0.000 1.135 62 T CB -0.639 68.484 68.868 0.427 0.000 0.869 62 T HN 0.470 nan 8.240 nan 0.000 0.466 63 T N 1.869 116.564 114.554 0.234 0.000 2.770 63 T HA 0.269 4.618 4.350 -0.001 0.000 0.263 63 T C 1.006 175.783 174.700 0.128 0.000 1.039 63 T CA 0.411 62.621 62.100 0.185 0.000 1.142 63 T CB -0.385 68.576 68.868 0.155 0.000 0.868 63 T HN 0.294 nan 8.240 nan 0.000 0.435 69 Q N 0.358 120.108 119.800 -0.084 0.000 2.488 69 Q HA -0.045 4.294 4.340 -0.001 0.000 0.211 69 Q C 2.108 177.723 176.000 -0.643 0.000 0.967 69 Q CA 1.549 57.051 55.803 -0.500 0.000 0.926 69 Q CB 0.050 28.205 28.738 -0.971 0.000 0.992 69 Q HN 1.125 nan 8.270 nan 0.000 0.506 70 C N -1.302 117.809 119.300 -0.316 0.000 2.422 70 C HA -0.044 4.415 4.460 -0.001 0.000 0.286 70 C C 1.597 176.125 174.990 -0.769 0.000 1.412 70 C CA -0.166 58.579 59.018 -0.455 0.000 1.786 70 C CB -1.379 26.122 27.740 -0.398 0.000 1.835 70 C HN 0.261 nan 8.230 nan 0.000 0.533 71 F N 1.952 121.798 119.950 -0.173 0.000 2.732 71 F HA 0.234 4.760 4.527 -0.001 0.000 0.303 71 F C 1.534 177.301 175.800 -0.054 0.000 1.110 71 F CA -0.078 57.882 58.000 -0.068 0.000 1.355 71 F CB -0.513 38.506 39.000 0.031 0.000 1.081 71 F HN 0.020 nan 8.300 nan 0.000 0.565 72 S N 1.068 116.774 115.700 0.009 0.000 2.552 72 S HA 0.025 4.494 4.470 -0.001 0.000 0.289 72 S C 0.606 175.257 174.600 0.085 0.000 1.304 72 S CA -0.469 57.749 58.200 0.029 0.000 1.063 72 S CB 0.361 63.578 63.200 0.028 0.000 0.848 72 S HN 0.283 nan 8.310 nan 0.000 0.499 73 R N 2.481 123.004 120.500 0.038 0.000 2.242 73 R HA 0.127 4.466 4.340 -0.001 0.000 0.334 73 R C -1.442 174.830 176.300 -0.046 0.000 1.071 73 R CA -0.110 56.010 56.100 0.034 0.000 0.922 73 R CB 0.063 30.380 30.300 0.029 0.000 1.023 73 R HN 0.552 nan 8.270 nan 0.000 0.458 74 Y N 6.553 126.819 120.300 -0.056 0.000 2.350 74 Y HA 0.267 4.816 4.550 -0.002 0.000 0.340 74 Y C -1.750 174.094 175.900 -0.094 0.000 1.006 74 Y CA -2.295 55.754 58.100 -0.085 0.000 1.166 74 Y CB 1.244 39.653 38.460 -0.086 0.000 1.168 74 Y HN 0.591 nan 8.280 nan 0.000 0.502 75 P HA -0.093 nan 4.420 nan 0.000 0.266 75 P C 0.512 177.802 177.300 -0.016 0.000 1.193 75 P CA 0.393 63.474 63.100 -0.032 0.000 0.770 75 P CB 0.816 32.463 31.700 -0.088 0.000 0.836 76 D N 1.811 122.243 120.400 0.053 0.000 2.157 76 D HA -0.290 4.350 4.640 -0.001 0.000 0.191 76 D C 1.509 177.844 176.300 0.058 0.000 1.004 76 D CA 1.572 55.605 54.000 0.055 0.000 0.854 76 D CB -0.234 40.610 40.800 0.072 0.000 0.936 76 D HN 0.589 nan 8.370 nan 0.000 0.446 77 H N -0.628 118.460 119.070 0.029 0.000 2.561 77 H HA 0.007 4.562 4.556 -0.001 0.000 0.278 77 H C 1.101 176.472 175.328 0.072 0.000 1.014 77 H CA 0.674 56.744 56.048 0.036 0.000 1.211 77 H CB -0.315 29.463 29.762 0.027 0.000 1.365 77 H HN 0.345 nan 8.280 nan 0.000 0.594 78 M N 0.253 119.672 119.600 -0.300 0.000 2.412 78 M HA 0.167 4.646 4.480 -0.001 0.000 0.315 78 M C 1.322 177.647 176.300 0.042 0.000 1.092 78 M CA -0.085 55.165 55.300 -0.083 0.000 0.974 78 M CB 0.714 33.189 32.600 -0.208 0.000 1.437 78 M HN -0.006 nan 8.290 nan 0.000 0.524 79 K N 1.186 121.563 120.400 -0.038 0.000 2.362 79 K HA -0.100 4.219 4.320 -0.001 0.000 0.200 79 K C 2.052 178.527 176.600 -0.208 0.000 1.046 79 K CA 0.837 57.069 56.287 -0.092 0.000 0.952 79 K CB 0.099 32.563 32.500 -0.059 0.000 0.753 79 K HN 0.402 nan 8.250 nan 0.000 0.466 80 Q N 0.166 119.806 119.800 -0.267 0.000 2.515 80 Q HA -0.147 4.192 4.340 -0.001 0.000 0.212 80 Q C 0.358 176.029 176.000 -0.548 0.000 0.970 80 Q CA 1.320 56.887 55.803 -0.393 0.000 0.941 80 Q CB -0.002 28.483 28.738 -0.423 0.000 0.998 80 Q HN 0.494 nan 8.270 nan 0.000 0.518 81 H N 0.199 119.154 119.070 -0.192 0.000 2.594 81 H HA 0.194 4.749 4.556 -0.001 0.000 0.279 81 H C -0.461 174.654 175.328 -0.356 0.000 1.042 81 H CA -0.188 55.736 56.048 -0.206 0.000 1.177 81 H CB 0.615 30.224 29.762 -0.255 0.000 1.524 81 H HN 0.222 nan 8.280 nan 0.000 0.537 82 D N 0.951 121.028 120.400 -0.539 0.000 2.494 82 D HA -0.049 4.590 4.640 -0.001 0.000 0.217 82 D C 1.038 177.125 176.300 -0.355 0.000 1.153 82 D CA -0.524 52.983 54.000 -0.822 0.000 0.954 82 D CB -0.337 39.814 40.800 -1.081 0.000 1.034 82 D HN 0.060 nan 8.370 nan 0.000 0.518 83 F N 3.367 123.092 119.950 -0.376 0.000 2.095 83 F HA -0.186 4.341 4.527 -0.001 0.000 0.298 83 F C 1.219 176.838 175.800 -0.301 0.000 1.104 83 F CA 1.504 59.277 58.000 -0.378 0.000 1.232 83 F CB -0.277 38.386 39.000 -0.561 0.000 0.987 83 F HN 0.225 nan 8.300 nan 0.000 0.475 84 F N 1.038 120.833 119.950 -0.258 0.000 2.095 84 F HA -0.178 4.348 4.527 -0.001 0.000 0.298 84 F C 2.408 178.085 175.800 -0.205 0.000 1.104 84 F CA 1.914 59.763 58.000 -0.251 0.000 1.232 84 F CB -1.040 37.924 39.000 -0.059 0.000 0.987 84 F HN -0.133 nan 8.300 nan 0.000 0.475 85 K N 0.194 120.533 120.400 -0.101 0.000 2.155 85 K HA -0.110 4.209 4.320 -0.001 0.000 0.203 85 K C 2.285 178.845 176.600 -0.068 0.000 1.052 85 K CA 1.396 57.601 56.287 -0.136 0.000 0.948 85 K CB -0.422 31.915 32.500 -0.272 0.000 0.728 85 K HN 0.318 nan 8.250 nan 0.000 0.448 86 S N 0.976 116.558 115.700 -0.197 0.000 2.419 86 S HA -0.103 4.366 4.470 -0.001 0.000 0.233 86 S C 2.074 176.568 174.600 -0.178 0.000 1.016 86 S CA 1.006 59.094 58.200 -0.187 0.000 0.974 86 S CB -0.137 62.928 63.200 -0.226 0.000 0.786 86 S HN 0.274 nan 8.310 nan 0.000 0.492 87 A N 0.927 123.592 122.820 -0.259 0.000 2.208 87 A HA 0.409 4.728 4.320 -0.001 0.000 0.209 87 A C 1.017 178.614 177.584 0.022 0.000 1.161 87 A CA 0.149 52.090 52.037 -0.160 0.000 0.782 87 A CB -0.306 18.554 19.000 -0.234 0.000 0.816 87 A HN 0.500 nan 8.150 nan 0.000 0.477 88 M N -0.030 119.624 119.600 0.090 0.000 2.288 88 M HA 0.239 4.719 4.480 -0.001 0.000 0.334 88 M C -1.783 174.572 176.300 0.092 0.000 1.150 88 M CA -2.412 53.003 55.300 0.192 0.000 1.118 88 M CB 0.361 33.221 32.600 0.433 0.000 1.501 88 M HN -0.045 nan 8.290 nan 0.000 0.462 89 P HA 0.065 nan 4.420 nan 0.000 0.251 89 P C 0.506 177.907 177.300 0.168 0.000 1.223 89 P CA 0.786 63.994 63.100 0.181 0.000 0.796 89 P CB 0.267 31.967 31.700 -0.001 0.000 1.068 90 E N 0.248 120.502 120.200 0.090 0.000 2.150 90 E HA 0.129 4.479 4.350 -0.001 0.000 0.193 90 E C 1.172 177.807 176.600 0.059 0.000 0.985 90 E CA 0.895 57.335 56.400 0.067 0.000 0.814 90 E CB -0.324 29.405 29.700 0.049 0.000 0.752 90 E HN 0.269 nan 8.360 nan 0.000 0.466 91 G N -0.221 108.614 108.800 0.060 0.000 2.526 91 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.250 91 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.250 91 G C -1.221 173.728 174.900 0.083 0.000 1.289 91 G CA -0.488 44.600 45.100 -0.019 0.000 0.947 91 G HN 0.219 nan 8.290 nan 0.000 0.517 92 Y N -3.009 117.361 120.300 0.118 0.000 2.615 92 Y HA 0.780 5.330 4.550 -0.001 0.000 0.341 92 Y C -0.174 175.823 175.900 0.161 0.000 1.089 92 Y CA -1.623 56.580 58.100 0.171 0.000 1.049 92 Y CB 1.095 39.726 38.460 0.286 0.000 1.296 92 Y HN 0.748 nan 8.280 nan 0.000 0.470 93 V N 2.499 122.651 119.914 0.396 0.000 2.407 93 V HA 0.360 4.479 4.120 -0.001 0.000 0.278 93 V C -0.477 175.840 176.094 0.371 0.000 1.037 93 V CA -0.499 61.974 62.300 0.288 0.000 0.900 93 V CB 1.145 33.078 31.823 0.183 0.000 0.983 93 V HN 0.829 nan 8.190 nan 0.000 0.459 94 Q N 3.813 123.820 119.800 0.345 0.000 2.333 94 Q HA 0.506 4.845 4.340 -0.001 0.000 0.268 94 Q C -0.894 175.228 176.000 0.203 0.000 1.007 94 Q CA -0.466 55.524 55.803 0.313 0.000 0.810 94 Q CB 1.561 30.545 28.738 0.410 0.000 1.264 94 Q HN 0.809 nan 8.270 nan 0.000 0.452 95 E N 3.185 123.481 120.200 0.160 0.000 2.238 95 E HA 0.554 4.903 4.350 -0.001 0.000 0.267 95 E C -1.060 175.609 176.600 0.115 0.000 0.887 95 E CA -0.801 55.669 56.400 0.117 0.000 0.769 95 E CB 2.048 31.801 29.700 0.088 0.000 1.187 95 E HN 0.451 nan 8.360 nan 0.000 0.416 96 R N 0.958 121.511 120.500 0.090 0.000 2.771 96 R HA 0.536 4.875 4.340 -0.001 0.000 0.274 96 R C -1.054 175.239 176.300 -0.012 0.000 0.987 96 R CA -0.864 55.272 56.100 0.060 0.000 0.908 96 R CB 2.368 32.707 30.300 0.065 0.000 1.213 96 R HN 0.391 nan 8.270 nan 0.000 0.468 97 T N 2.342 116.855 114.554 -0.068 0.000 2.807 97 T HA 0.517 4.866 4.350 -0.001 0.000 0.279 97 T C -0.094 174.364 174.700 -0.403 0.000 0.993 97 T CA -0.520 61.412 62.100 -0.280 0.000 0.970 97 T CB 1.034 69.649 68.868 -0.422 0.000 0.950 97 T HN 0.320 nan 8.240 nan 0.000 0.441 98 I N 3.464 123.720 120.570 -0.524 0.000 2.382 98 I HA 0.384 4.553 4.170 -0.001 0.000 0.285 98 I C -0.949 174.758 176.117 -0.684 0.000 1.007 98 I CA -0.700 60.188 61.300 -0.686 0.000 1.142 98 I CB 0.913 38.433 38.000 -0.800 0.000 1.289 98 I HN 0.552 nan 8.210 nan 0.000 0.453 99 F N 6.013 125.752 119.950 -0.352 0.000 2.371 99 F HA 0.397 4.923 4.527 -0.001 0.000 0.363 99 F C -0.051 175.543 175.800 -0.344 0.000 1.122 99 F CA -0.481 57.381 58.000 -0.229 0.000 1.129 99 F CB 0.536 39.478 39.000 -0.098 0.000 1.173 99 F HN 0.239 nan 8.300 nan 0.000 0.489 100 F N 3.293 123.240 119.950 -0.005 0.000 2.438 100 F HA 0.200 4.726 4.527 -0.002 0.000 0.360 100 F C 0.767 176.571 175.800 0.006 0.000 1.118 100 F CA -0.786 57.212 58.000 -0.004 0.000 1.164 100 F CB 0.580 39.578 39.000 -0.003 0.000 1.131 100 F HN 0.350 nan 8.300 nan 0.000 0.527 101 K N 4.200 124.685 120.400 0.142 0.000 2.511 101 K HA -0.099 4.220 4.320 -0.001 0.000 0.280 101 K C 0.187 176.834 176.600 0.079 0.000 1.008 101 K CA 0.386 56.721 56.287 0.080 0.000 1.050 101 K CB 0.170 32.703 32.500 0.054 0.000 0.889 101 K HN 0.724 nan 8.250 nan 0.000 0.484 102 D N 1.828 122.250 120.400 0.036 0.000 2.911 102 D HA -0.217 4.422 4.640 -0.001 0.000 0.227 102 D C -0.382 175.928 176.300 0.017 0.000 1.164 102 D CA 1.369 55.381 54.000 0.020 0.000 0.782 102 D CB -0.471 40.345 40.800 0.026 0.000 1.094 102 D HN 0.704 nan 8.370 nan 0.000 0.425 103 D N -2.034 118.368 120.400 0.004 0.000 3.057 103 D HA 0.540 5.179 4.640 -0.001 0.000 0.328 103 D C 0.623 176.757 176.300 -0.276 0.000 1.317 103 D CA 0.268 54.222 54.000 -0.078 0.000 0.973 103 D CB 0.597 41.412 40.800 0.025 0.000 1.424 103 D HN 0.003 nan 8.370 nan 0.000 0.569 104 G N -0.818 107.468 108.800 -0.856 0.000 2.508 104 G HA2 0.494 4.454 3.960 -0.001 0.000 0.278 104 G HA3 0.494 4.454 3.960 -0.001 0.000 0.278 104 G C -0.544 173.857 174.900 -0.831 0.000 1.389 104 G CA -0.302 44.017 45.100 -1.301 0.000 1.050 104 G HN 0.664 nan 8.290 nan 0.000 0.522 105 N N -2.696 115.700 118.700 -0.506 0.000 2.242 105 N HA 0.456 5.195 4.740 -0.001 0.000 0.292 105 N C -1.746 173.955 175.510 0.318 0.000 1.125 105 N CA -0.835 52.184 53.050 -0.053 0.000 0.783 105 N CB 1.636 40.000 38.487 -0.205 0.000 1.558 105 N HN 0.314 nan 8.380 nan 0.000 0.472 106 Y N 0.335 120.782 120.300 0.245 0.000 2.334 106 Y HA 0.478 5.027 4.550 -0.001 0.000 0.328 106 Y C 0.138 176.014 175.900 -0.040 0.000 1.130 106 Y CA -0.981 57.216 58.100 0.162 0.000 1.163 106 Y CB 1.292 39.875 38.460 0.206 0.000 1.207 106 Y HN 0.416 nan 8.280 nan 0.000 0.471 107 K N 1.719 122.205 120.400 0.143 0.000 2.376 107 K HA 0.557 4.876 4.320 -0.001 0.000 0.257 107 K C -0.660 175.967 176.600 0.045 0.000 0.939 107 K CA -0.739 55.571 56.287 0.037 0.000 0.809 107 K CB 1.919 34.422 32.500 0.005 0.000 1.121 107 K HN 0.748 nan 8.250 nan 0.000 0.425 108 T N -0.069 114.511 114.554 0.044 0.000 2.893 108 T HA 0.550 4.899 4.350 -0.001 0.000 0.291 108 T C -0.671 174.062 174.700 0.055 0.000 1.028 108 T CA -1.011 61.116 62.100 0.046 0.000 0.995 108 T CB 1.926 70.838 68.868 0.073 0.000 1.051 108 T HN 0.581 nan 8.240 nan 0.000 0.470 109 R N 1.145 121.674 120.500 0.050 0.000 2.538 109 R HA 0.719 5.058 4.340 -0.001 0.000 0.292 109 R C -1.652 174.690 176.300 0.069 0.000 1.008 109 R CA -0.628 55.511 56.100 0.065 0.000 0.896 109 R CB 1.673 32.002 30.300 0.048 0.000 1.187 109 R HN 1.034 nan 8.270 nan 0.000 0.440 110 A N 3.537 126.417 122.820 0.100 0.000 2.475 110 A HA 0.521 4.840 4.320 -0.001 0.000 0.301 110 A C -1.337 176.308 177.584 0.101 0.000 1.059 110 A CA -0.760 51.336 52.037 0.098 0.000 0.710 110 A CB 1.820 20.896 19.000 0.127 0.000 1.288 110 A HN 0.767 nan 8.150 nan 0.000 0.408 111 E N 0.718 120.953 120.200 0.058 0.000 2.176 111 E HA 0.521 4.870 4.350 -0.001 0.000 0.267 111 E C -1.365 175.208 176.600 -0.045 0.000 0.893 111 E CA -0.709 55.705 56.400 0.023 0.000 0.761 111 E CB 2.291 32.004 29.700 0.022 0.000 1.133 111 E HN 0.345 nan 8.360 nan 0.000 0.409 112 V N 4.407 124.215 119.914 -0.178 0.000 2.378 112 V HA 0.430 4.549 4.120 -0.001 0.000 0.288 112 V C -0.215 175.666 176.094 -0.354 0.000 1.016 112 V CA -0.568 61.542 62.300 -0.317 0.000 0.840 112 V CB 0.752 32.242 31.823 -0.555 0.000 0.994 112 V HN 0.691 nan 8.190 nan 0.000 0.431 113 K N 3.227 123.493 120.400 -0.223 0.000 2.615 113 K HA 0.616 4.935 4.320 -0.001 0.000 0.291 113 K C -1.585 174.910 176.600 -0.175 0.000 1.017 113 K CA -0.954 55.250 56.287 -0.138 0.000 0.882 113 K CB 1.447 33.924 32.500 -0.038 0.000 1.522 113 K HN 0.180 nan 8.250 nan 0.000 0.412 114 F N 1.460 121.390 119.950 -0.033 0.000 2.412 114 F HA 0.239 4.764 4.527 -0.002 0.000 0.348 114 F C 0.325 176.112 175.800 -0.022 0.000 1.102 114 F CA 0.032 58.013 58.000 -0.032 0.000 1.196 114 F CB 1.152 40.116 39.000 -0.060 0.000 1.144 114 F HN 0.309 nan 8.300 nan 0.000 0.541 115 E N 2.979 123.264 120.200 0.142 0.000 2.183 115 E HA 0.365 4.714 4.350 -0.001 0.000 0.250 115 E C 0.731 177.402 176.600 0.119 0.000 0.901 115 E CA 0.027 56.486 56.400 0.098 0.000 0.741 115 E CB 1.084 30.812 29.700 0.047 0.000 1.182 115 E HN 0.827 nan 8.360 nan 0.000 0.425 116 G N 5.009 113.874 108.800 0.108 0.000 2.591 116 G HA2 -0.395 3.564 3.960 -0.001 0.000 0.298 116 G HA3 -0.395 3.564 3.960 -0.001 0.000 0.298 116 G C 0.443 175.417 174.900 0.124 0.000 1.195 116 G CA 0.637 45.783 45.100 0.077 0.000 0.989 116 G HN 0.589 nan 8.290 nan 0.000 0.551 117 D N 0.243 120.708 120.400 0.110 0.000 2.340 117 D HA 0.344 4.983 4.640 -0.001 0.000 0.217 117 D C 0.908 177.374 176.300 0.275 0.000 1.081 117 D CA 0.959 55.044 54.000 0.142 0.000 0.842 117 D CB 0.028 40.849 40.800 0.036 0.000 0.934 117 D HN 0.499 nan 8.370 nan 0.000 0.511 118 T N 1.312 116.005 114.554 0.232 0.000 2.829 118 T HA 0.295 4.644 4.350 -0.001 0.000 0.282 118 T C -0.374 174.291 174.700 -0.058 0.000 0.990 118 T CA -0.852 61.310 62.100 0.104 0.000 1.028 118 T CB 1.757 70.651 68.868 0.045 0.000 0.951 118 T HN 0.060 nan 8.240 nan 0.000 0.460 119 L N 5.007 126.095 121.223 -0.224 0.000 2.265 119 L HA 0.562 4.901 4.340 -0.001 0.000 0.288 119 L C -0.978 175.792 176.870 -0.167 0.000 1.058 119 L CA -0.355 54.193 54.840 -0.487 0.000 0.809 119 L CB 0.644 42.478 42.059 -0.375 0.000 1.179 119 L HN 0.404 nan 8.230 nan 0.000 0.429 120 V N 5.334 125.149 119.914 -0.165 0.000 2.495 120 V HA 0.409 4.528 4.120 -0.001 0.000 0.298 120 V C -0.163 175.905 176.094 -0.044 0.000 1.031 120 V CA -0.828 61.436 62.300 -0.060 0.000 0.871 120 V CB 1.897 33.697 31.823 -0.039 0.000 0.988 120 V HN 0.800 nan 8.190 nan 0.000 0.432 121 N N 4.145 122.855 118.700 0.017 0.000 2.524 121 N HA 0.394 5.133 4.740 -0.001 0.000 0.261 121 N C -0.662 174.882 175.510 0.057 0.000 0.998 121 N CA -0.507 52.568 53.050 0.041 0.000 0.915 121 N CB 0.994 39.541 38.487 0.100 0.000 1.187 121 N HN 0.597 nan 8.380 nan 0.000 0.507 122 R N 3.251 123.774 120.500 0.038 0.000 2.338 122 R HA 0.589 4.928 4.340 -0.001 0.000 0.317 122 R C -0.474 175.850 176.300 0.040 0.000 0.968 122 R CA -0.548 55.574 56.100 0.038 0.000 0.849 122 R CB 1.193 31.507 30.300 0.023 0.000 1.128 122 R HN 0.505 nan 8.270 nan 0.000 0.448 123 I N 1.560 122.151 120.570 0.035 0.000 2.647 123 I HA 0.254 4.423 4.170 -0.001 0.000 0.295 123 I C -0.377 175.733 176.117 -0.013 0.000 1.078 123 I CA -0.823 60.494 61.300 0.027 0.000 1.048 123 I CB 2.443 40.468 38.000 0.040 0.000 1.239 123 I HN 0.582 nan 8.210 nan 0.000 0.421 124 E N 6.209 126.397 120.200 -0.020 0.000 2.199 124 E HA 0.727 5.076 4.350 -0.001 0.000 0.269 124 E C -1.546 175.014 176.600 -0.068 0.000 0.899 124 E CA -0.878 55.486 56.400 -0.060 0.000 0.772 124 E CB 3.046 32.718 29.700 -0.045 0.000 1.155 124 E HN 0.554 nan 8.360 nan 0.000 0.408 125 L N 2.289 123.432 121.223 -0.134 0.000 2.385 125 L HA 0.612 4.951 4.340 -0.001 0.000 0.273 125 L C -1.505 175.277 176.870 -0.146 0.000 0.990 125 L CA -0.834 53.921 54.840 -0.141 0.000 0.821 125 L CB 1.768 43.694 42.059 -0.222 0.000 1.279 125 L HN 0.550 nan 8.230 nan 0.000 0.412 126 K N 3.245 123.609 120.400 -0.059 0.000 2.463 126 K HA 0.721 5.040 4.320 -0.001 0.000 0.255 126 K C -0.798 175.871 176.600 0.114 0.000 0.942 126 K CA -0.301 55.984 56.287 -0.003 0.000 0.814 126 K CB 1.966 34.473 32.500 0.013 0.000 1.122 126 K HN 0.663 nan 8.250 nan 0.000 0.425 127 G N 4.647 113.559 108.800 0.186 0.000 2.415 127 G HA2 0.694 4.653 3.960 -0.001 0.000 0.327 127 G HA3 0.694 4.653 3.960 -0.001 0.000 0.327 127 G C -0.725 174.425 174.900 0.418 0.000 1.182 127 G CA -0.778 44.615 45.100 0.490 0.000 0.924 127 G HN 0.719 nan 8.290 nan 0.000 0.470 128 I N -1.086 119.719 120.570 0.391 0.000 3.074 128 I HA 0.766 4.935 4.170 -0.001 0.000 0.310 128 I C -0.233 175.915 176.117 0.051 0.000 1.153 128 I CA -0.974 60.461 61.300 0.225 0.000 0.993 128 I CB 2.624 40.689 38.000 0.108 0.000 1.237 128 I HN 0.518 nan 8.210 nan 0.000 0.443 129 D N 1.301 121.729 120.400 0.047 0.000 2.870 129 D HA -0.219 4.421 4.640 -0.001 0.000 0.228 129 D C -0.984 175.212 176.300 -0.172 0.000 1.147 129 D CA 0.946 54.915 54.000 -0.052 0.000 0.757 129 D CB -1.087 39.665 40.800 -0.080 0.000 1.091 129 D HN 0.482 nan 8.370 nan 0.000 0.429 130 F N 0.621 120.588 119.950 0.029 0.000 2.389 130 F HA 0.343 4.869 4.527 -0.001 0.000 0.337 130 F C 1.598 177.394 175.800 -0.006 0.000 1.112 130 F CA -0.204 57.791 58.000 -0.007 0.000 1.192 130 F CB 0.753 39.732 39.000 -0.035 0.000 1.185 130 F HN -0.303 nan 8.300 nan 0.000 0.552 131 K N 0.971 121.462 120.400 0.152 0.000 2.276 131 K HA 0.101 4.420 4.320 -0.001 0.000 0.283 131 K C 0.890 177.537 176.600 0.079 0.000 1.044 131 K CA -0.171 56.167 56.287 0.086 0.000 0.944 131 K CB 1.162 33.691 32.500 0.048 0.000 1.012 131 K HN 0.538 nan 8.250 nan 0.000 0.472 132 E N 1.214 121.451 120.200 0.062 0.000 2.268 132 E HA -0.132 4.217 4.350 -0.001 0.000 0.195 132 E C 1.185 177.787 176.600 0.002 0.000 0.995 132 E CA 1.534 57.960 56.400 0.044 0.000 0.836 132 E CB -0.225 29.514 29.700 0.064 0.000 0.763 132 E HN 0.858 nan 8.360 nan 0.000 0.491 133 D N -0.073 120.332 120.400 0.007 0.000 2.501 133 D HA 0.431 5.071 4.640 -0.001 0.000 0.226 133 D C 0.818 177.115 176.300 -0.006 0.000 1.198 133 D CA 0.331 54.329 54.000 -0.003 0.000 0.830 133 D CB 0.195 40.999 40.800 0.007 0.000 1.014 133 D HN 0.363 nan 8.370 nan 0.000 0.496 134 G N -0.275 108.522 108.800 -0.005 0.000 2.508 134 G HA2 0.226 4.185 3.960 -0.001 0.000 0.278 134 G HA3 0.226 4.185 3.960 -0.001 0.000 0.278 134 G C 0.896 175.774 174.900 -0.035 0.000 1.389 134 G CA -0.090 45.010 45.100 -0.001 0.000 1.050 134 G HN 0.192 nan 8.290 nan 0.000 0.522 135 N N -0.956 117.728 118.700 -0.026 0.000 2.396 135 N HA -0.066 4.673 4.740 -0.001 0.000 0.180 135 N C 1.959 177.381 175.510 -0.148 0.000 1.028 135 N CA 0.612 53.633 53.050 -0.049 0.000 0.893 135 N CB 0.012 38.498 38.487 -0.002 0.000 0.967 135 N HN 0.314 nan 8.380 nan 0.000 0.440 136 I N 0.632 121.073 120.570 -0.215 0.000 2.405 136 I HA -0.041 4.128 4.170 -0.001 0.000 0.236 136 I C 2.146 177.948 176.117 -0.526 0.000 1.071 136 I CA 0.566 61.614 61.300 -0.421 0.000 1.398 136 I CB -0.507 37.149 38.000 -0.573 0.000 1.162 136 I HN -0.061 nan 8.210 nan 0.000 0.432 137 L N 0.293 121.269 121.223 -0.412 0.000 2.275 137 L HA -0.053 4.287 4.340 -0.001 0.000 0.215 137 L C 2.133 178.787 176.870 -0.360 0.000 1.119 137 L CA 1.118 55.696 54.840 -0.438 0.000 0.790 137 L CB -0.883 41.019 42.059 -0.262 0.000 0.919 137 L HN 0.416 nan 8.230 nan 0.000 0.443 138 G N -2.744 105.918 108.800 -0.230 0.000 2.985 138 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.209 138 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.209 138 G C 0.278 175.160 174.900 -0.031 0.000 1.165 138 G CA -0.266 44.773 45.100 -0.101 0.000 0.776 138 G HN 0.536 nan 8.290 nan 0.000 0.541 139 H N -0.334 118.666 119.070 -0.117 0.000 2.672 139 H HA -0.110 4.445 4.556 -0.001 0.000 0.325 139 H C 0.622 175.918 175.328 -0.052 0.000 1.158 139 H CA 1.274 57.262 56.048 -0.100 0.000 1.134 139 H CB -1.212 28.488 29.762 -0.104 0.000 1.553 139 H HN 0.495 nan 8.280 nan 0.000 0.419 140 K N 0.600 121.012 120.400 0.020 0.000 2.387 140 K HA 0.294 4.613 4.320 -0.001 0.000 0.203 140 K C 0.765 177.394 176.600 0.048 0.000 1.030 140 K CA -0.053 56.255 56.287 0.035 0.000 1.099 140 K CB 1.242 33.754 32.500 0.019 0.000 0.863 140 K HN 0.145 nan 8.250 nan 0.000 0.529 141 L N 1.935 123.186 121.223 0.047 0.000 2.325 141 L HA 0.241 4.580 4.340 -0.001 0.000 0.279 141 L C 0.403 177.344 176.870 0.117 0.000 1.054 141 L CA -0.602 54.280 54.840 0.070 0.000 0.804 141 L CB 1.161 43.225 42.059 0.009 0.000 1.200 141 L HN 0.096 nan 8.230 nan 0.000 0.436 142 E N 1.240 121.521 120.200 0.135 0.000 2.392 142 E HA 0.041 4.390 4.350 -0.001 0.000 0.259 142 E C -1.349 175.382 176.600 0.218 0.000 1.108 142 E CA -0.019 56.479 56.400 0.163 0.000 0.916 142 E CB 0.861 30.645 29.700 0.140 0.000 0.989 142 E HN 0.353 nan 8.360 nan 0.000 0.432 143 Y N 3.220 123.578 120.300 0.095 0.000 2.447 143 Y HA 0.231 4.780 4.550 -0.001 0.000 0.325 143 Y C -0.096 175.863 175.900 0.098 0.000 0.976 143 Y CA 0.020 58.181 58.100 0.101 0.000 1.280 143 Y CB 0.180 38.688 38.460 0.080 0.000 1.104 143 Y HN 0.551 nan 8.280 nan 0.000 0.486 144 N N 3.394 122.036 118.700 -0.097 0.000 2.798 144 N HA -0.014 4.725 4.740 -0.001 0.000 0.341 144 N C -1.771 173.779 175.510 0.066 0.000 0.704 144 N CA 0.246 53.306 53.050 0.017 0.000 1.540 144 N CB 0.440 38.993 38.487 0.109 0.000 1.182 144 N HN 0.434 nan 8.380 nan 0.000 1.597 145 Y N 1.209 121.476 120.300 -0.055 0.000 2.552 145 Y HA 0.646 5.195 4.550 -0.002 0.000 0.337 145 Y C -1.591 174.310 175.900 0.001 0.000 1.094 145 Y CA -0.777 57.304 58.100 -0.032 0.000 1.028 145 Y CB 1.234 39.683 38.460 -0.017 0.000 1.321 145 Y HN 0.053 nan 8.280 nan 0.000 0.456 146 I N 3.907 124.190 120.570 -0.480 0.000 2.498 146 I HA 0.533 4.702 4.170 -0.001 0.000 0.290 146 I C -0.873 174.767 176.117 -0.795 0.000 1.032 146 I CA -0.834 60.222 61.300 -0.406 0.000 1.073 146 I CB 2.128 40.056 38.000 -0.120 0.000 1.251 146 I HN 0.541 nan 8.210 nan 0.000 0.426 147 S N 5.402 120.693 115.700 -0.681 0.000 2.750 147 S HA 0.559 5.029 4.470 -0.001 0.000 0.276 147 S C -1.198 172.964 174.600 -0.729 0.000 1.165 147 S CA -0.427 57.421 58.200 -0.587 0.000 1.047 147 S CB 0.388 63.353 63.200 -0.392 0.000 1.056 147 S HN 0.663 nan 8.310 nan 0.000 0.481 148 H N 2.158 121.128 119.070 -0.166 0.000 2.990 148 H HA 0.427 4.982 4.556 -0.001 0.000 0.336 148 H C -1.092 174.110 175.328 -0.209 0.000 1.306 148 H CA -0.915 55.048 56.048 -0.142 0.000 1.118 148 H CB 1.322 31.018 29.762 -0.110 0.000 1.856 148 H HN 0.486 nan 8.280 nan 0.000 0.538 149 N N 0.643 119.285 118.700 -0.098 0.000 2.456 149 N HA 0.228 4.967 4.740 -0.001 0.000 0.288 149 N C -0.513 174.702 175.510 -0.492 0.000 1.059 149 N CA -0.475 52.364 53.050 -0.351 0.000 0.946 149 N CB 1.959 40.027 38.487 -0.698 0.000 1.150 149 N HN 0.162 nan 8.380 nan 0.000 0.479 150 V N 3.554 123.138 119.914 -0.551 0.000 2.348 150 V HA 0.210 4.329 4.120 -0.001 0.000 0.270 150 V C -0.611 175.265 176.094 -0.364 0.000 1.037 150 V CA -0.565 61.407 62.300 -0.546 0.000 0.872 150 V CB -0.634 30.788 31.823 -0.668 0.000 1.002 150 V HN 0.470 nan 8.190 nan 0.000 0.464 151 Y N 5.314 125.637 120.300 0.038 0.000 2.383 151 Y HA 0.517 5.067 4.550 -0.001 0.000 0.344 151 Y C 0.423 176.319 175.900 -0.007 0.000 0.986 151 Y CA -0.275 57.842 58.100 0.028 0.000 1.175 151 Y CB 0.745 39.218 38.460 0.022 0.000 1.152 151 Y HN 0.458 nan 8.280 nan 0.000 0.511 152 I N 3.758 124.312 120.570 -0.027 0.000 2.412 152 I HA 0.461 4.630 4.170 -0.001 0.000 0.296 152 I C -0.138 175.947 176.117 -0.054 0.000 0.987 152 I CA -0.562 60.676 61.300 -0.104 0.000 1.180 152 I CB 1.871 39.669 38.000 -0.337 0.000 1.340 152 I HN 0.586 nan 8.210 nan 0.000 0.455 153 T N 1.953 116.495 114.554 -0.021 0.000 2.906 153 T HA 0.760 5.109 4.350 -0.001 0.000 0.295 153 T C -0.358 174.321 174.700 -0.034 0.000 1.061 153 T CA -0.918 61.183 62.100 0.002 0.000 1.000 153 T CB 1.788 70.669 68.868 0.022 0.000 1.103 153 T HN 0.639 nan 8.240 nan 0.000 0.486 154 A N 1.185 123.997 122.820 -0.013 0.000 2.407 154 A HA 0.522 4.841 4.320 -0.001 0.000 0.248 154 A C 0.039 177.589 177.584 -0.056 0.000 1.082 154 A CA -0.289 51.721 52.037 -0.046 0.000 0.785 154 A CB -0.039 18.961 19.000 -0.001 0.000 1.020 154 A HN 0.871 nan 8.150 nan 0.000 0.489 155 D N 1.063 121.408 120.400 -0.092 0.000 2.404 155 D HA 0.229 4.868 4.640 -0.001 0.000 0.267 155 D C 0.718 176.986 176.300 -0.053 0.000 1.194 155 D CA -0.316 53.643 54.000 -0.069 0.000 0.910 155 D CB 0.496 41.242 40.800 -0.090 0.000 1.090 155 D HN 0.519 nan 8.370 nan 0.000 0.511 156 K N 1.054 121.438 120.400 -0.026 0.000 2.147 156 K HA -0.180 4.139 4.320 -0.001 0.000 0.205 156 K C 2.085 178.682 176.600 -0.005 0.000 1.049 156 K CA 1.432 57.713 56.287 -0.010 0.000 0.936 156 K CB 0.213 32.713 32.500 0.000 0.000 0.722 156 K HN 0.487 nan 8.250 nan 0.000 0.446 157 Q N 1.437 121.234 119.800 -0.006 0.000 2.170 157 Q HA -0.126 4.213 4.340 -0.001 0.000 0.203 157 Q C 1.633 177.634 176.000 0.002 0.000 0.976 157 Q CA 1.421 57.224 55.803 -0.000 0.000 0.858 157 Q CB -0.266 28.472 28.738 -0.001 0.000 0.907 157 Q HN 0.087 nan 8.270 nan 0.000 0.433 158 K N -0.223 120.173 120.400 -0.007 0.000 2.373 158 K HA 0.125 4.444 4.320 -0.001 0.000 0.202 158 K C 0.219 176.823 176.600 0.007 0.000 1.025 158 K CA 0.129 56.416 56.287 -0.000 0.000 1.115 158 K CB 0.501 32.994 32.500 -0.012 0.000 0.858 158 K HN 0.574 nan 8.250 nan 0.000 0.525 159 N N 0.850 119.553 118.700 0.004 0.000 2.740 159 N HA -0.183 4.556 4.740 -0.001 0.000 0.248 159 N C -0.187 175.339 175.510 0.026 0.000 1.062 159 N CA 1.086 54.155 53.050 0.031 0.000 0.704 159 N CB -0.911 37.614 38.487 0.063 0.000 0.968 159 N HN 0.465 nan 8.380 nan 0.000 0.547 160 G N -1.081 107.644 108.800 -0.124 0.000 2.896 160 G HA2 0.712 4.671 3.960 -0.001 0.000 0.247 160 G HA3 0.712 4.671 3.960 -0.001 0.000 0.247 160 G C -0.645 173.918 174.900 -0.561 0.000 1.187 160 G CA -0.264 44.557 45.100 -0.465 0.000 0.837 160 G HN 0.647 nan 8.290 nan 0.000 0.559 161 I N -2.753 117.395 120.570 -0.703 0.000 3.074 161 I HA 0.818 4.987 4.170 -0.001 0.000 0.310 161 I C -1.208 174.752 176.117 -0.262 0.000 1.153 161 I CA -1.199 59.816 61.300 -0.475 0.000 0.993 161 I CB 2.617 40.248 38.000 -0.615 0.000 1.237 161 I HN 0.289 nan 8.210 nan 0.000 0.443 162 K N 2.112 122.431 120.400 -0.135 0.000 2.328 162 K HA 0.895 5.214 4.320 -0.001 0.000 0.246 162 K C -1.183 175.427 176.600 0.016 0.000 0.955 162 K CA -0.956 55.313 56.287 -0.029 0.000 0.817 162 K CB 2.477 34.987 32.500 0.016 0.000 1.208 162 K HN 0.865 nan 8.250 nan 0.000 0.432 163 A N 1.957 124.832 122.820 0.091 0.000 2.556 163 A HA 0.617 4.936 4.320 -0.001 0.000 0.294 163 A C -1.426 176.260 177.584 0.169 0.000 1.091 163 A CA -0.871 51.261 52.037 0.158 0.000 0.704 163 A CB 1.348 20.485 19.000 0.228 0.000 1.300 163 A HN 0.749 nan 8.150 nan 0.000 0.406 164 N N 0.193 119.013 118.700 0.200 0.000 2.260 164 N HA 0.782 5.521 4.740 -0.001 0.000 0.293 164 N C -1.628 174.032 175.510 0.250 0.000 1.058 164 N CA -0.030 53.022 53.050 0.004 0.000 0.824 164 N CB 2.464 40.920 38.487 -0.051 0.000 1.551 164 N HN 0.715 nan 8.380 nan 0.000 0.475 165 F N -1.314 118.550 119.950 -0.144 0.000 2.770 165 F HA 0.513 5.039 4.527 -0.001 0.000 0.313 165 F C -1.571 174.105 175.800 -0.207 0.000 1.154 165 F CA -1.118 56.816 58.000 -0.111 0.000 0.923 165 F CB 1.182 40.106 39.000 -0.127 0.000 1.301 165 F HN 0.028 nan 8.300 nan 0.000 0.449 166 K N 2.645 122.998 120.400 -0.080 0.000 2.358 166 K HA 0.609 4.928 4.320 -0.001 0.000 0.260 166 K C -1.331 174.958 176.600 -0.519 0.000 0.956 166 K CA -0.771 55.365 56.287 -0.252 0.000 0.834 166 K CB 2.084 34.474 32.500 -0.184 0.000 1.102 166 K HN 0.458 nan 8.250 nan 0.000 0.431 167 I N 3.357 123.634 120.570 -0.489 0.000 2.336 167 I HA 0.273 4.442 4.170 -0.001 0.000 0.292 167 I C 0.140 175.971 176.117 -0.476 0.000 0.991 167 I CA -0.604 60.299 61.300 -0.661 0.000 1.227 167 I CB 1.267 39.009 38.000 -0.430 0.000 1.366 167 I HN 0.465 nan 8.210 nan 0.000 0.466 168 R N 5.659 125.979 120.500 -0.301 0.000 2.278 168 R HA 0.304 4.643 4.340 -0.001 0.000 0.322 168 R C -0.600 175.721 176.300 0.035 0.000 1.058 168 R CA -0.628 55.448 56.100 -0.040 0.000 0.991 168 R CB 0.598 30.956 30.300 0.097 0.000 1.140 168 R HN 0.464 nan 8.270 nan 0.000 0.518 169 H N 2.324 121.481 119.070 0.145 0.000 2.782 169 H HA 0.116 4.671 4.556 -0.001 0.000 0.285 169 H C 0.135 175.539 175.328 0.127 0.000 1.093 169 H CA -0.273 55.865 56.048 0.150 0.000 1.410 169 H CB 0.585 30.450 29.762 0.172 0.000 1.439 169 H HN 0.346 nan 8.280 nan 0.000 0.469 170 N N 3.470 122.304 118.700 0.224 0.000 2.492 170 N HA 0.043 4.782 4.740 -0.001 0.000 0.260 170 N C 0.492 176.092 175.510 0.151 0.000 1.215 170 N CA 0.171 53.318 53.050 0.162 0.000 0.923 170 N CB 1.349 39.912 38.487 0.128 0.000 1.092 170 N HN 0.464 nan 8.380 nan 0.000 0.448 171 I N 1.255 121.897 120.570 0.119 0.000 2.677 171 I HA 0.053 4.222 4.170 -0.001 0.000 0.305 171 I C 1.725 177.890 176.117 0.080 0.000 0.988 171 I CA -0.402 60.955 61.300 0.094 0.000 1.260 171 I CB 0.920 38.968 38.000 0.080 0.000 1.410 171 I HN 0.439 nan 8.210 nan 0.000 0.523 172 E N 1.829 122.070 120.200 0.069 0.000 2.333 172 E HA -0.210 4.139 4.350 -0.001 0.000 0.198 172 E C 0.613 177.244 176.600 0.052 0.000 1.007 172 E CA 0.973 57.411 56.400 0.062 0.000 0.845 172 E CB -0.047 29.686 29.700 0.055 0.000 0.766 172 E HN 0.654 nan 8.360 nan 0.000 0.507 173 D N -1.134 119.295 120.400 0.049 0.000 2.328 173 D HA 0.031 4.670 4.640 -0.001 0.000 0.221 173 D C 1.252 177.578 176.300 0.043 0.000 1.072 173 D CA 0.676 54.701 54.000 0.041 0.000 0.850 173 D CB 0.435 41.257 40.800 0.036 0.000 0.922 173 D HN 0.166 nan 8.370 nan 0.000 0.516 174 G N -0.645 108.186 108.800 0.052 0.000 2.194 174 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.236 174 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.236 174 G C 0.446 175.379 174.900 0.055 0.000 0.987 174 G CA 0.313 45.444 45.100 0.051 0.000 0.635 174 G HN 0.601 nan 8.290 nan 0.000 0.520 175 S N -1.270 114.464 115.700 0.057 0.000 2.646 175 S HA 0.741 5.210 4.470 -0.001 0.000 0.273 175 S C 0.280 174.926 174.600 0.078 0.000 1.168 175 S CA 0.335 58.571 58.200 0.059 0.000 1.013 175 S CB 1.330 64.562 63.200 0.053 0.000 1.098 175 S HN 0.956 nan 8.310 nan 0.000 0.544 176 V N 2.256 122.218 119.914 0.080 0.000 2.588 176 V HA 0.462 4.581 4.120 -0.001 0.000 0.304 176 V C -0.875 175.287 176.094 0.113 0.000 1.042 176 V CA -0.707 61.654 62.300 0.101 0.000 0.877 176 V CB 1.590 33.464 31.823 0.084 0.000 0.996 176 V HN 0.808 nan 8.190 nan 0.000 0.425 177 Q N 3.580 123.477 119.800 0.161 0.000 2.398 177 Q HA 0.508 4.847 4.340 -0.001 0.000 0.251 177 Q C -1.053 175.075 176.000 0.214 0.000 0.999 177 Q CA -0.317 55.606 55.803 0.201 0.000 0.874 177 Q CB 1.321 30.210 28.738 0.253 0.000 1.215 177 Q HN 0.690 nan 8.270 nan 0.000 0.470 178 L N 3.254 124.557 121.223 0.133 0.000 2.380 178 L HA 0.651 4.990 4.340 -0.001 0.000 0.273 178 L C -0.863 176.027 176.870 0.032 0.000 1.138 178 L CA 0.347 55.217 54.840 0.050 0.000 0.832 178 L CB 0.965 43.031 42.059 0.012 0.000 1.124 178 L HN 0.726 nan 8.230 nan 0.000 0.454 179 A N 4.086 126.848 122.820 -0.098 0.000 2.409 179 A HA 0.436 4.755 4.320 -0.001 0.000 0.300 179 A C -0.798 176.659 177.584 -0.211 0.000 1.273 179 A CA -0.633 51.196 52.037 -0.346 0.000 0.774 179 A CB -0.038 18.719 19.000 -0.406 0.000 1.144 179 A HN 0.767 nan 8.150 nan 0.000 0.472 180 D N 1.716 122.007 120.400 -0.182 0.000 2.325 180 D HA 0.420 5.059 4.640 -0.001 0.000 0.251 180 D C -0.465 175.699 176.300 -0.227 0.000 1.196 180 D CA 0.799 54.724 54.000 -0.126 0.000 0.866 180 D CB 0.362 41.210 40.800 0.080 0.000 1.101 180 D HN 0.588 nan 8.370 nan 0.000 0.476 181 H N 1.835 120.486 119.070 -0.697 0.000 2.467 181 H HA 0.372 4.927 4.556 -0.002 0.000 0.326 181 H C -0.868 173.920 175.328 -0.900 0.000 1.094 181 H CA -0.277 55.287 56.048 -0.807 0.000 1.253 181 H CB 0.452 29.285 29.762 -1.547 0.000 1.439 181 H HN 0.394 nan 8.280 nan 0.000 0.479 182 Y N 1.291 121.509 120.300 -0.137 0.000 2.376 182 Y HA 0.344 4.893 4.550 -0.001 0.000 0.340 182 Y C 0.000 175.899 175.900 -0.002 0.000 0.965 182 Y CA -0.685 57.398 58.100 -0.028 0.000 1.078 182 Y CB 1.835 40.319 38.460 0.040 0.000 1.193 182 Y HN 0.538 nan 8.280 nan 0.000 0.452 183 Q N 2.821 122.718 119.800 0.162 0.000 2.359 183 Q HA 0.514 4.853 4.340 -0.001 0.000 0.274 183 Q C -1.811 174.261 176.000 0.120 0.000 1.074 183 Q CA -0.935 54.963 55.803 0.158 0.000 0.810 183 Q CB 2.619 31.497 28.738 0.234 0.000 1.342 183 Q HN 0.795 nan 8.270 nan 0.000 0.427 184 Q N 2.076 121.933 119.800 0.095 0.000 2.372 184 Q HA 0.527 4.867 4.340 -0.001 0.000 0.273 184 Q C -1.791 174.227 176.000 0.029 0.000 1.078 184 Q CA -0.612 55.213 55.803 0.036 0.000 0.806 184 Q CB 1.842 30.603 28.738 0.038 0.000 1.332 184 Q HN 0.678 nan 8.270 nan 0.000 0.435 185 N N 0.802 119.452 118.700 -0.083 0.000 2.249 185 N HA 0.576 5.316 4.740 -0.001 0.000 0.296 185 N C -1.845 173.596 175.510 -0.116 0.000 1.051 185 N CA -0.465 52.542 53.050 -0.071 0.000 0.815 185 N CB 2.564 40.917 38.487 -0.223 0.000 1.487 185 N HN 0.381 nan 8.380 nan 0.000 0.475 186 T N 1.623 116.249 114.554 0.121 0.000 2.881 186 T HA 0.537 4.886 4.350 -0.001 0.000 0.290 186 T C -2.826 172.072 174.700 0.329 0.000 1.000 186 T CA -1.269 60.926 62.100 0.158 0.000 0.978 186 T CB 2.097 71.032 68.868 0.112 0.000 0.997 186 T HN 0.257 nan 8.240 nan 0.000 0.443 187 P HA 0.350 nan 4.420 nan 0.000 0.275 187 P C 0.465 177.878 177.300 0.189 0.000 1.228 187 P CA -0.345 62.934 63.100 0.298 0.000 0.786 187 P CB 0.995 32.828 31.700 0.222 0.000 0.927 188 I N 0.545 121.210 120.570 0.158 0.000 2.400 188 I HA 0.009 4.178 4.170 -0.001 0.000 0.248 188 I C 1.680 177.844 176.117 0.078 0.000 1.109 188 I CA 0.962 62.325 61.300 0.106 0.000 1.425 188 I CB -0.573 37.477 38.000 0.084 0.000 1.094 188 I HN 0.428 nan 8.210 nan 0.000 0.425 189 G N 0.086 108.929 108.800 0.072 0.000 2.588 189 G HA2 0.087 4.046 3.960 -0.001 0.000 0.281 189 G HA3 0.087 4.046 3.960 -0.001 0.000 0.281 189 G C -0.198 174.732 174.900 0.050 0.000 1.236 189 G CA -0.232 44.899 45.100 0.051 0.000 0.969 189 G HN 0.139 nan 8.290 nan 0.000 0.504 190 D N -0.668 119.753 120.400 0.036 0.000 2.369 190 D HA 0.160 4.799 4.640 -0.001 0.000 0.211 190 D C 1.401 177.716 176.300 0.026 0.000 1.077 190 D CA 0.120 54.139 54.000 0.032 0.000 0.842 190 D CB 0.449 41.264 40.800 0.025 0.000 0.947 190 D HN 0.418 nan 8.370 nan 0.000 0.509 191 G N 1.417 110.230 108.800 0.021 0.000 2.547 191 G HA2 0.437 4.396 3.960 -0.001 0.000 0.291 191 G HA3 0.437 4.396 3.960 -0.001 0.000 0.291 191 G C -2.450 172.456 174.900 0.010 0.000 1.211 191 G CA -0.996 44.110 45.100 0.010 0.000 0.950 191 G HN -0.113 nan 8.290 nan 0.000 0.504 192 P HA 0.303 nan 4.420 nan 0.000 0.271 192 P C -0.130 177.163 177.300 -0.011 0.000 1.218 192 P CA -0.209 62.892 63.100 0.001 0.000 0.780 192 P CB 1.319 33.014 31.700 -0.008 0.000 0.901 193 V N 0.087 120.003 119.914 0.004 0.000 3.001 193 V HA 0.522 4.641 4.120 -0.001 0.000 0.314 193 V C -0.452 175.649 176.094 0.011 0.000 1.099 193 V CA -1.286 61.003 62.300 -0.018 0.000 0.989 193 V CB 1.748 33.582 31.823 0.018 0.000 1.040 193 V HN 0.228 nan 8.190 nan 0.000 0.434 194 L N 3.153 124.364 121.223 -0.019 0.000 2.278 194 L HA 0.443 4.782 4.340 -0.001 0.000 0.287 194 L C -0.429 176.499 176.870 0.098 0.000 1.072 194 L CA -0.207 54.626 54.840 -0.011 0.000 0.819 194 L CB 0.778 42.778 42.059 -0.098 0.000 1.176 194 L HN 0.502 nan 8.230 nan 0.000 0.435 195 L N 6.576 127.842 121.223 0.071 0.000 2.255 195 L HA 0.432 4.771 4.340 -0.001 0.000 0.289 195 L C -1.864 175.065 176.870 0.099 0.000 1.046 195 L CA -1.719 53.165 54.840 0.073 0.000 0.816 195 L CB 0.919 43.003 42.059 0.042 0.000 1.197 195 L HN 0.410 nan 8.230 nan 0.000 0.427 196 P HA 0.222 nan 4.420 nan 0.000 0.279 196 P C -0.965 176.495 177.300 0.267 0.000 1.252 196 P CA -0.650 62.645 63.100 0.325 0.000 0.811 196 P CB 1.331 33.263 31.700 0.387 0.000 1.035 197 D N 0.819 121.389 120.400 0.285 0.000 2.361 197 D HA 0.076 4.715 4.640 -0.001 0.000 0.239 197 D C 0.344 176.714 176.300 0.117 0.000 1.200 197 D CA 0.304 54.353 54.000 0.082 0.000 0.915 197 D CB 0.057 40.823 40.800 -0.056 0.000 1.170 197 D HN 0.254 nan 8.370 nan 0.000 0.444 198 N N 1.657 120.415 118.700 0.096 0.000 2.412 198 N HA 0.061 4.800 4.740 -0.001 0.000 0.258 198 N C 0.149 175.769 175.510 0.184 0.000 1.236 198 N CA 0.476 53.600 53.050 0.125 0.000 0.882 198 N CB 0.213 38.758 38.487 0.097 0.000 1.066 198 N HN 0.471 nan 8.380 nan 0.000 0.465 199 H N -0.721 118.383 119.070 0.056 0.000 2.883 199 H HA 0.386 4.941 4.556 -0.002 0.000 0.277 199 H C -1.353 174.033 175.328 0.096 0.000 1.451 199 H CA -0.851 55.208 56.048 0.018 0.000 1.157 199 H CB 0.647 30.334 29.762 -0.125 0.000 1.851 199 H HN 0.509 nan 8.280 nan 0.000 0.566 200 Y N -0.348 119.886 120.300 -0.109 0.000 2.609 200 Y HA 0.682 5.231 4.550 -0.001 0.000 0.342 200 Y C -1.609 174.152 175.900 -0.232 0.000 1.058 200 Y CA -1.520 56.376 58.100 -0.341 0.000 1.055 200 Y CB 1.555 39.645 38.460 -0.617 0.000 1.292 200 Y HN 0.494 nan 8.280 nan 0.000 0.476 201 L N 2.887 124.015 121.223 -0.158 0.000 2.280 201 L HA 0.435 4.774 4.340 -0.001 0.000 0.287 201 L C 0.105 176.919 176.870 -0.092 0.000 1.023 201 L CA -0.868 53.865 54.840 -0.178 0.000 0.819 201 L CB 1.716 43.662 42.059 -0.188 0.000 1.212 201 L HN 0.806 nan 8.230 nan 0.000 0.420 202 S N 2.335 118.014 115.700 -0.035 0.000 2.448 202 S HA 0.372 4.841 4.470 -0.001 0.000 0.279 202 S C -0.100 174.471 174.600 -0.050 0.000 1.195 202 S CA -0.285 57.926 58.200 0.018 0.000 1.051 202 S CB 0.122 63.367 63.200 0.075 0.000 0.948 202 S HN 0.597 nan 8.310 nan 0.000 0.493 203 T N 5.556 120.055 114.554 -0.093 0.000 2.824 203 T HA 0.492 4.841 4.350 -0.001 0.000 0.282 203 T C -1.143 173.490 174.700 -0.111 0.000 0.993 203 T CA -0.719 61.322 62.100 -0.099 0.000 0.967 203 T CB 1.569 70.333 68.868 -0.173 0.000 0.960 203 T HN 0.572 nan 8.240 nan 0.000 0.441 204 Q N 1.414 121.184 119.800 -0.050 0.000 2.321 204 Q HA 0.649 4.988 4.340 -0.001 0.000 0.270 204 Q C -0.996 174.959 176.000 -0.075 0.000 1.032 204 Q CA -0.489 55.245 55.803 -0.116 0.000 0.784 204 Q CB 2.142 30.948 28.738 0.112 0.000 1.264 204 Q HN 0.573 nan 8.270 nan 0.000 0.448 205 S N 1.190 116.750 115.700 -0.234 0.000 2.552 205 S HA 0.820 5.290 4.470 -0.001 0.000 0.314 205 S C -1.049 173.529 174.600 -0.038 0.000 1.099 205 S CA -0.781 57.358 58.200 -0.101 0.000 1.070 205 S CB 1.413 64.555 63.200 -0.098 0.000 0.998 205 S HN 0.632 nan 8.310 nan 0.000 0.474 206 A N 3.486 126.369 122.820 0.105 0.000 2.271 206 A HA 0.731 5.050 4.320 -0.001 0.000 0.317 206 A C -0.940 176.674 177.584 0.050 0.000 1.245 206 A CA -0.522 51.624 52.037 0.182 0.000 0.857 206 A CB 0.053 19.178 19.000 0.209 0.000 1.175 206 A HN 0.610 nan 8.150 nan 0.000 0.512 207 L N 2.639 123.844 121.223 -0.029 0.000 2.295 207 L HA 0.693 5.033 4.340 -0.001 0.000 0.285 207 L C 0.711 177.601 176.870 0.034 0.000 1.035 207 L CA 0.461 55.202 54.840 -0.165 0.000 0.806 207 L CB 1.495 43.109 42.059 -0.741 0.000 1.214 207 L HN 0.868 nan 8.230 nan 0.000 0.426 208 S N 1.674 117.486 115.700 0.187 0.000 2.705 208 S HA 0.821 5.291 4.470 -0.001 0.000 0.280 208 S C -1.129 173.572 174.600 0.169 0.000 1.174 208 S CA -1.101 57.236 58.200 0.229 0.000 0.823 208 S CB 2.250 65.520 63.200 0.116 0.000 1.162 208 S HN 0.299 nan 8.310 nan 0.000 0.487 209 K N 0.948 121.402 120.400 0.090 0.000 2.259 209 K HA 0.486 4.805 4.320 -0.001 0.000 0.249 209 K C -1.577 175.140 176.600 0.194 0.000 0.942 209 K CA -0.549 55.784 56.287 0.076 0.000 0.816 209 K CB 1.700 34.177 32.500 -0.038 0.000 1.155 209 K HN 0.800 nan 8.250 nan 0.000 0.428 210 D N 3.455 124.077 120.400 0.369 0.000 2.339 210 D HA 0.130 4.769 4.640 -0.001 0.000 0.241 210 D C -1.396 174.929 176.300 0.041 0.000 1.183 210 D CA -2.082 51.969 54.000 0.084 0.000 0.859 210 D CB 1.200 41.941 40.800 -0.097 0.000 1.067 210 D HN 0.105 nan 8.370 nan 0.000 0.484 211 P HA -0.087 nan 4.420 nan 0.000 0.225 211 P C 0.304 177.595 177.300 -0.015 0.000 1.148 211 P CA 0.601 63.709 63.100 0.014 0.000 0.779 211 P CB 0.480 32.185 31.700 0.009 0.000 0.780 212 N N -0.121 118.552 118.700 -0.045 0.000 2.270 212 N HA 0.019 4.758 4.740 -0.001 0.000 0.198 212 N C 0.222 175.676 175.510 -0.094 0.000 1.117 212 N CA 0.282 53.298 53.050 -0.057 0.000 0.845 212 N CB 0.217 38.672 38.487 -0.053 0.000 0.980 212 N HN 0.244 nan 8.380 nan 0.000 0.486 213 E N 1.123 121.230 120.200 -0.155 0.000 2.134 213 E HA 0.205 4.554 4.350 -0.001 0.000 0.278 213 E C 0.396 176.906 176.600 -0.150 0.000 0.959 213 E CA -0.326 55.913 56.400 -0.268 0.000 0.783 213 E CB 0.750 30.020 29.700 -0.716 0.000 1.095 213 E HN -0.265 nan 8.360 nan 0.000 0.399 214 K N 3.217 123.571 120.400 -0.077 0.000 2.352 214 K HA 0.196 4.515 4.320 -0.001 0.000 0.194 214 K C 0.207 176.830 176.600 0.039 0.000 1.038 214 K CA 0.130 56.415 56.287 -0.004 0.000 1.023 214 K CB 0.187 32.684 32.500 -0.006 0.000 0.840 214 K HN 0.423 nan 8.250 nan 0.000 0.519 215 R N 1.556 122.075 120.500 0.032 0.000 2.679 215 R HA 0.043 4.383 4.340 -0.001 0.000 0.269 215 R C 0.027 176.468 176.300 0.234 0.000 1.076 215 R CA -0.381 55.779 56.100 0.100 0.000 1.160 215 R CB 0.245 30.593 30.300 0.081 0.000 1.054 215 R HN -0.069 nan 8.270 nan 0.000 0.507 216 D N 1.928 122.480 120.400 0.253 0.000 2.371 216 D HA 0.017 4.656 4.640 -0.001 0.000 0.256 216 D C -0.510 176.110 176.300 0.534 0.000 1.193 216 D CA 0.599 54.815 54.000 0.360 0.000 0.881 216 D CB 0.343 41.318 40.800 0.290 0.000 1.143 216 D HN 0.532 nan 8.370 nan 0.000 0.473 217 H N 1.550 120.710 119.070 0.150 0.000 2.981 217 H HA 0.503 5.059 4.556 -0.001 0.000 0.327 217 H C -1.668 173.108 175.328 -0.920 0.000 1.342 217 H CA -1.126 54.765 56.048 -0.262 0.000 1.123 217 H CB 0.924 30.610 29.762 -0.127 0.000 1.851 217 H HN 0.412 nan 8.280 nan 0.000 0.531 218 M N 2.451 121.475 119.600 -0.960 0.000 2.277 218 M HA 0.428 4.907 4.480 -0.001 0.000 0.282 218 M C -2.062 174.166 176.300 -0.121 0.000 1.074 218 M CA -0.735 54.161 55.300 -0.673 0.000 0.954 218 M CB 1.938 34.023 32.600 -0.859 0.000 1.672 218 M HN 0.391 nan 8.290 nan 0.000 0.471 219 V N 5.106 125.017 119.914 -0.005 0.000 2.472 219 V HA 0.609 4.728 4.120 -0.001 0.000 0.290 219 V C -0.880 175.243 176.094 0.049 0.000 1.037 219 V CA -0.694 61.627 62.300 0.036 0.000 0.908 219 V CB 1.629 33.485 31.823 0.056 0.000 0.985 219 V HN 0.760 nan 8.190 nan 0.000 0.454 220 L N 5.398 126.643 121.223 0.038 0.000 2.408 220 L HA 0.715 5.054 4.340 -0.001 0.000 0.268 220 L C -1.120 175.737 176.870 -0.022 0.000 0.986 220 L CA -0.485 54.380 54.840 0.042 0.000 0.820 220 L CB 1.814 43.960 42.059 0.144 0.000 1.303 220 L HN 0.620 nan 8.230 nan 0.000 0.411 221 L N 4.266 125.472 121.223 -0.028 0.000 2.343 221 L HA 0.659 4.999 4.340 -0.001 0.000 0.278 221 L C -0.941 175.845 176.870 -0.141 0.000 0.996 221 L CA 0.113 54.891 54.840 -0.104 0.000 0.831 221 L CB 1.459 43.505 42.059 -0.021 0.000 1.232 221 L HN 0.785 nan 8.230 nan 0.000 0.413 222 E N 3.955 123.959 120.200 -0.327 0.000 2.293 222 E HA 0.569 4.918 4.350 -0.001 0.000 0.270 222 E C -1.881 174.374 176.600 -0.576 0.000 0.879 222 E CA -0.604 55.641 56.400 -0.258 0.000 0.756 222 E CB 1.421 31.045 29.700 -0.127 0.000 1.208 222 E HN 0.499 nan 8.360 nan 0.000 0.428 223 F N 2.676 122.632 119.950 0.009 0.000 2.529 223 F HA 0.525 5.051 4.527 -0.001 0.000 0.320 223 F C -0.643 175.147 175.800 -0.017 0.000 1.118 223 F CA -0.907 57.102 58.000 0.015 0.000 0.915 223 F CB 2.168 41.186 39.000 0.030 0.000 1.161 223 F HN 0.213 nan 8.300 nan 0.000 0.445 224 V N 2.821 122.820 119.914 0.141 0.000 2.569 224 V HA 0.742 4.861 4.120 -0.001 0.000 0.301 224 V C -1.217 174.879 176.094 0.002 0.000 1.044 224 V CA 0.044 62.360 62.300 0.026 0.000 0.874 224 V CB 1.857 33.658 31.823 -0.038 0.000 1.002 224 V HN 0.794 nan 8.190 nan 0.000 0.424 225 T N 6.393 120.912 114.554 -0.060 0.000 2.881 225 T HA 0.739 5.088 4.350 -0.001 0.000 0.291 225 T C -0.015 174.529 174.700 -0.260 0.000 0.990 225 T CA 0.134 62.161 62.100 -0.121 0.000 0.976 225 T CB 1.533 70.365 68.868 -0.059 0.000 0.970 225 T HN 1.226 nan 8.240 nan 0.000 0.438 226 A N 2.541 125.092 122.820 -0.448 0.000 2.407 226 A HA 0.869 5.189 4.320 -0.001 0.000 0.248 226 A C 0.383 177.680 177.584 -0.479 0.000 1.082 226 A CA -0.183 51.492 52.037 -0.605 0.000 0.785 226 A CB 0.055 18.289 19.000 -1.277 0.000 1.020 226 A HN 1.318 nan 8.150 nan 0.000 0.489 227 A N -0.266 122.205 122.820 -0.581 0.000 2.564 227 A HA 0.773 5.092 4.320 -0.001 0.000 0.291 227 A C 0.512 177.672 177.584 -0.706 0.000 1.102 227 A CA 0.019 51.690 52.037 -0.610 0.000 0.660 227 A CB 0.131 18.727 19.000 -0.673 0.000 1.283 227 A HN 2.633 nan 8.150 nan 0.000 0.430 228 G N -1.367 107.221 108.800 -0.354 0.000 2.184 228 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.206 228 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.206 228 G C 0.567 175.489 174.900 0.036 0.000 0.995 228 G CA 0.562 45.638 45.100 -0.041 0.000 0.651 228 G HN 0.987 nan 8.290 nan 0.000 0.511 229 I N -0.271 120.301 120.570 0.004 0.000 3.739 229 I HA 0.589 4.758 4.170 -0.001 0.000 0.272 229 I C 1.239 177.465 176.117 0.181 0.000 1.167 229 I CA 1.372 62.704 61.300 0.054 0.000 1.386 229 I CB 0.870 38.843 38.000 -0.045 0.000 1.490 229 I HN 0.577 nan 8.210 nan 0.000 0.452 230 T N 0.000 114.801 114.554 0.411 0.000 3.816 230 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 230 T CA 0.000 nan 62.100 nan 0.000 1.349 230 T CB 0.000 nan 68.868 nan 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658