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 2w3a_1_B DATA FIRST_RESID 1 DATA SEQUENCE VGSLNCIVAV SQNMGIGKNG DLPWPPLRNE FRYFQRMTTT SSVEGKQNLV DATA SEQUENCE IMGKKTWFSI PEKNRPLKGR INLVLSRELK EPPQGAHFLS RSLDDALKLT DATA SEQUENCE EQPELANKVD MVWIVGGSSV YKEAMNHPGH LKLFVTRIMQ DFESDTFFPE DATA SEQUENCE IDLEKYKLLP EYPGVLSDVQ EEKGIKYKFE VYEKND VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.113 176.094 0.031 0.000 1.182 1 V CA 0.000 62.303 62.300 0.005 0.000 1.235 1 V CB 0.000 31.816 31.823 -0.011 0.000 1.184 2 G N 1.836 110.654 108.800 0.031 0.000 3.088 2 G HA2 0.456 4.416 3.960 0.001 0.000 0.217 2 G HA3 0.456 4.416 3.960 0.001 0.000 0.217 2 G C 0.342 175.295 174.900 0.089 0.000 1.159 2 G CA 0.785 45.914 45.100 0.049 0.000 0.760 2 G HN 0.761 nan 8.290 nan 0.000 0.550 3 S N -1.089 114.661 115.700 0.082 0.000 2.547 3 S HA 0.706 5.176 4.470 0.001 0.000 0.270 3 S C -1.528 173.085 174.600 0.021 0.000 1.150 3 S CA -0.642 57.638 58.200 0.134 0.000 0.850 3 S CB 1.088 64.418 63.200 0.216 0.000 1.118 3 S HN 0.062 nan 8.310 nan 0.000 0.461 4 L N 2.864 124.078 121.223 -0.015 0.000 2.333 4 L HA 0.695 5.035 4.340 0.001 0.000 0.263 4 L C -0.633 176.133 176.870 -0.173 0.000 1.014 4 L CA -1.031 53.744 54.840 -0.108 0.000 0.820 4 L CB 2.213 44.227 42.059 -0.074 0.000 1.352 4 L HN 0.617 nan 8.230 nan 0.000 0.421 5 N N 0.154 118.670 118.700 -0.306 0.000 2.225 5 N HA 0.469 5.209 4.740 0.001 0.000 0.298 5 N C -1.548 173.929 175.510 -0.054 0.000 1.076 5 N CA -0.412 52.429 53.050 -0.349 0.000 0.792 5 N CB 2.463 40.206 38.487 -1.240 0.000 1.498 5 N HN 0.424 nan 8.380 nan 0.000 0.474 6 C N 1.503 120.915 119.300 0.188 0.000 2.435 6 C HA 0.661 5.122 4.460 0.001 0.000 0.333 6 C C 0.405 175.721 174.990 0.543 0.000 1.202 6 C CA -0.668 58.588 59.018 0.396 0.000 1.830 6 C CB 0.522 28.494 27.740 0.388 0.000 2.326 6 C HN 0.696 nan 8.230 nan 0.000 0.507 7 I N 2.519 123.456 120.570 0.612 0.000 2.569 7 I HA 0.787 4.958 4.170 0.001 0.000 0.290 7 I C -1.197 175.189 176.117 0.448 0.000 1.088 7 I CA -0.138 61.488 61.300 0.543 0.000 1.047 7 I CB 1.340 39.633 38.000 0.489 0.000 1.237 7 I HN 0.504 nan 8.210 nan 0.000 0.421 8 V N 6.423 126.473 119.914 0.227 0.000 3.120 8 V HA 0.894 5.014 4.120 0.001 0.000 0.303 8 V C -1.302 174.816 176.094 0.038 0.000 1.238 8 V CA -0.193 62.134 62.300 0.044 0.000 1.008 8 V CB 2.223 33.723 31.823 -0.538 0.000 1.064 8 V HN 0.865 nan 8.190 nan 0.000 0.434 9 A N 4.244 127.116 122.820 0.088 0.000 2.342 9 A HA 0.930 5.250 4.320 0.001 0.000 0.323 9 A C -1.349 176.292 177.584 0.095 0.000 1.125 9 A CA -0.510 51.561 52.037 0.056 0.000 0.785 9 A CB 1.749 20.836 19.000 0.145 0.000 1.221 9 A HN 1.262 nan 8.150 nan 0.000 0.463 10 V N 1.853 121.716 119.914 -0.084 0.000 2.733 10 V HA 0.526 4.646 4.120 0.001 0.000 0.306 10 V C 0.470 176.531 176.094 -0.055 0.000 1.084 10 V CA -0.445 61.867 62.300 0.020 0.000 0.905 10 V CB 1.689 33.461 31.823 -0.085 0.000 1.010 10 V HN 1.171 nan 8.190 nan 0.000 0.424 11 S N 2.520 118.301 115.700 0.136 0.000 2.617 11 S HA 0.162 4.633 4.470 0.001 0.000 0.259 11 S C 1.020 175.702 174.600 0.136 0.000 1.301 11 S CA 0.177 58.469 58.200 0.153 0.000 0.984 11 S CB 0.979 64.444 63.200 0.442 0.000 0.954 11 S HN 0.816 nan 8.310 nan 0.000 0.572 12 Q N 1.042 120.912 119.800 0.117 0.000 2.181 12 Q HA -0.191 4.149 4.340 0.001 0.000 0.205 12 Q C 1.198 177.272 176.000 0.122 0.000 0.980 12 Q CA 1.718 57.573 55.803 0.087 0.000 0.862 12 Q CB -0.339 28.429 28.738 0.051 0.000 0.905 12 Q HN 0.892 nan 8.270 nan 0.000 0.429 13 N N -0.488 118.317 118.700 0.175 0.000 2.362 13 N HA -0.047 4.693 4.740 0.001 0.000 0.211 13 N C -0.125 175.590 175.510 0.341 0.000 1.170 13 N CA 0.302 53.483 53.050 0.220 0.000 0.828 13 N CB 0.363 38.987 38.487 0.228 0.000 1.034 13 N HN 0.213 nan 8.380 nan 0.000 0.475 14 M N -1.732 118.050 119.600 0.303 0.000 2.899 14 M HA -0.121 4.360 4.480 0.001 0.000 0.195 14 M C 0.450 177.010 176.300 0.434 0.000 0.603 14 M CA 0.653 56.171 55.300 0.364 0.000 0.712 14 M CB -2.403 30.410 32.600 0.354 0.000 2.569 14 M HN 0.362 nan 8.290 nan 0.000 0.406 15 G N 1.184 110.169 108.800 0.308 0.000 2.432 15 G HA2 0.539 4.499 3.960 0.001 0.000 0.257 15 G HA3 0.539 4.499 3.960 0.001 0.000 0.257 15 G C 1.050 176.024 174.900 0.124 0.000 1.238 15 G CA -0.068 45.028 45.100 -0.008 0.000 0.838 15 G HN 0.731 nan 8.290 nan 0.000 0.547 16 I N -0.254 120.290 120.570 -0.043 0.000 4.403 16 I HA 0.525 4.695 4.170 0.001 0.000 0.331 16 I C 0.617 176.618 176.117 -0.194 0.000 1.327 16 I CA -0.225 61.090 61.300 0.025 0.000 1.175 16 I CB 0.934 39.029 38.000 0.159 0.000 1.165 16 I HN 0.550 nan 8.210 nan 0.000 0.413 17 G N 1.419 110.056 108.800 -0.271 0.000 2.698 17 G HA2 0.602 4.562 3.960 0.001 0.000 0.293 17 G HA3 0.602 4.562 3.960 0.001 0.000 0.293 17 G C -2.060 172.677 174.900 -0.270 0.000 1.437 17 G CA -0.614 44.316 45.100 -0.283 0.000 0.852 17 G HN 0.078 nan 8.290 nan 0.000 0.499 18 K N 0.804 121.063 120.400 -0.235 0.000 2.619 18 K HA 0.427 4.748 4.320 0.001 0.000 0.251 18 K C 0.147 176.670 176.600 -0.129 0.000 0.987 18 K CA -0.576 55.614 56.287 -0.163 0.000 0.844 18 K CB 0.486 32.895 32.500 -0.151 0.000 1.237 18 K HN 0.427 nan 8.250 nan 0.000 0.447 19 N N 3.289 121.938 118.700 -0.084 0.000 2.727 19 N HA -0.203 4.537 4.740 0.001 0.000 0.249 19 N C 0.419 175.884 175.510 -0.075 0.000 1.048 19 N CA 1.760 54.772 53.050 -0.064 0.000 0.714 19 N CB -1.264 37.190 38.487 -0.055 0.000 0.959 19 N HN 1.214 nan 8.380 nan 0.000 0.544 20 G N -1.379 107.373 108.800 -0.080 0.000 2.155 20 G HA2 -0.313 3.647 3.960 0.001 0.000 0.257 20 G HA3 -0.313 3.647 3.960 0.001 0.000 0.257 20 G C -0.236 174.595 174.900 -0.114 0.000 0.983 20 G CA 0.772 45.826 45.100 -0.077 0.000 0.676 20 G HN 0.692 nan 8.290 nan 0.000 0.528 21 D N -1.277 119.028 120.400 -0.157 0.000 2.744 21 D HA 0.570 5.210 4.640 0.001 0.000 0.304 21 D C 0.562 176.672 176.300 -0.318 0.000 1.179 21 D CA -0.745 53.130 54.000 -0.208 0.000 1.024 21 D CB 0.921 41.614 40.800 -0.179 0.000 1.453 21 D HN 0.090 nan 8.370 nan 0.000 0.529 22 L N 1.567 122.535 121.223 -0.425 0.000 2.426 22 L HA 0.218 4.558 4.340 0.001 0.000 0.271 22 L C -1.296 175.064 176.870 -0.849 0.000 1.169 22 L CA -1.241 53.136 54.840 -0.772 0.000 0.836 22 L CB 0.587 42.118 42.059 -0.880 0.000 1.112 22 L HN 0.316 nan 8.230 nan 0.000 0.465 23 P HA -0.063 nan 4.420 nan 0.000 0.229 23 P C -0.849 176.092 177.300 -0.599 0.000 1.160 23 P CA 0.664 63.385 63.100 -0.633 0.000 0.777 23 P CB 0.111 31.589 31.700 -0.369 0.000 0.814 24 W N -1.270 119.661 121.300 -0.614 0.000 2.655 24 W HA 0.690 5.350 4.660 0.000 0.000 0.358 24 W C -2.738 173.567 176.519 -0.358 0.000 1.100 24 W CA -3.076 53.749 57.345 -0.866 0.000 1.195 24 W CB -1.302 27.439 29.460 -1.200 0.000 1.403 24 W HN -0.363 nan 8.180 nan 0.000 0.589 25 P HA 0.170 nan 4.420 nan 0.000 0.271 25 P C -2.327 175.000 177.300 0.045 0.000 1.233 25 P CA -0.886 62.222 63.100 0.013 0.000 0.789 25 P CB -0.201 31.524 31.700 0.043 0.000 0.951 26 P HA 0.097 nan 4.420 nan 0.000 0.264 26 P C -0.823 176.269 177.300 -0.346 0.000 1.193 26 P CA 0.648 63.671 63.100 -0.129 0.000 0.763 26 P CB 0.188 31.860 31.700 -0.047 0.000 0.810 27 L N 3.960 124.778 121.223 -0.676 0.000 2.324 27 L HA 0.410 4.750 4.340 0.001 0.000 0.274 27 L C 1.801 178.215 176.870 -0.760 0.000 1.012 27 L CA -0.558 53.977 54.840 -0.509 0.000 0.859 27 L CB 1.281 43.134 42.059 -0.344 0.000 1.224 27 L HN 0.394 nan 8.230 nan 0.000 0.429 28 R N 1.984 122.206 120.500 -0.463 0.000 2.083 28 R HA -0.154 4.186 4.340 0.001 0.000 0.237 28 R C 1.419 177.684 176.300 -0.059 0.000 1.137 28 R CA 1.790 57.717 56.100 -0.289 0.000 0.951 28 R CB 0.219 30.459 30.300 -0.100 0.000 0.851 28 R HN 0.638 nan 8.270 nan 0.000 0.434 29 N N 0.613 119.326 118.700 0.021 0.000 2.270 29 N HA -0.139 4.601 4.740 0.001 0.000 0.181 29 N C 1.516 177.182 175.510 0.259 0.000 1.016 29 N CA 0.713 53.858 53.050 0.159 0.000 0.870 29 N CB -0.199 38.402 38.487 0.190 0.000 0.979 29 N HN 0.294 nan 8.380 nan 0.000 0.431 30 E N 0.414 120.708 120.200 0.158 0.000 2.077 30 E HA -0.104 4.247 4.350 0.001 0.000 0.193 30 E C 1.458 178.304 176.600 0.411 0.000 0.989 30 E CA 0.696 57.207 56.400 0.184 0.000 0.800 30 E CB -0.108 29.416 29.700 -0.292 0.000 0.746 30 E HN 0.160 nan 8.360 nan 0.000 0.452 31 F N 1.197 121.228 119.950 0.135 0.000 2.095 31 F HA -0.133 4.395 4.527 0.000 0.000 0.298 31 F C 2.584 178.500 175.800 0.193 0.000 1.104 31 F CA 1.051 59.132 58.000 0.135 0.000 1.232 31 F CB -1.044 37.995 39.000 0.064 0.000 0.987 31 F HN 0.037 nan 8.300 nan 0.000 0.475 32 R N -1.314 119.406 120.500 0.366 0.000 2.127 32 R HA -0.237 4.103 4.340 0.001 0.000 0.238 32 R C 2.150 178.564 176.300 0.191 0.000 1.134 32 R CA 1.607 57.846 56.100 0.231 0.000 0.975 32 R CB -0.808 29.597 30.300 0.176 0.000 0.865 32 R HN 0.344 nan 8.270 nan 0.000 0.447 33 Y N 0.405 120.775 120.300 0.117 0.000 2.163 33 Y HA -0.264 4.287 4.550 0.001 0.000 0.288 33 Y C 2.005 177.874 175.900 -0.052 0.000 1.136 33 Y CA 1.536 59.629 58.100 -0.011 0.000 1.147 33 Y CB -0.482 37.951 38.460 -0.046 0.000 0.987 33 Y HN 0.013 nan 8.280 nan 0.000 0.509 34 F N 1.253 121.210 119.950 0.012 0.000 2.091 34 F HA -0.321 4.206 4.527 0.000 0.000 0.299 34 F C 2.560 178.180 175.800 -0.300 0.000 1.103 34 F CA 2.490 60.392 58.000 -0.163 0.000 1.228 34 F CB -0.723 38.275 39.000 -0.004 0.000 0.984 34 F HN 0.227 nan 8.300 nan 0.000 0.477 35 Q N 0.227 119.984 119.800 -0.072 0.000 2.050 35 Q HA -0.258 4.083 4.340 0.001 0.000 0.202 35 Q C 2.547 178.337 176.000 -0.349 0.000 0.980 35 Q CA 1.874 57.563 55.803 -0.191 0.000 0.840 35 Q CB -0.316 28.425 28.738 0.005 0.000 0.898 35 Q HN 0.505 nan 8.270 nan 0.000 0.424 36 R N -0.569 119.750 120.500 -0.302 0.000 2.073 36 R HA -0.164 4.177 4.340 0.001 0.000 0.234 36 R C 2.194 178.190 176.300 -0.507 0.000 1.134 36 R CA 1.756 57.664 56.100 -0.320 0.000 0.952 36 R CB -0.103 30.058 30.300 -0.232 0.000 0.850 36 R HN 0.282 nan 8.270 nan 0.000 0.433 37 M N 0.548 119.676 119.600 -0.786 0.000 2.067 37 M HA -0.119 4.361 4.480 0.001 0.000 0.260 37 M C 2.454 177.912 176.300 -1.402 0.000 1.069 37 M CA 2.417 57.072 55.300 -1.075 0.000 1.117 37 M CB -1.224 30.506 32.600 -1.450 0.000 1.334 37 M HN 0.379 nan 8.290 nan 0.000 0.407 38 T N -3.467 110.161 114.554 -1.543 0.000 2.951 38 T HA -0.033 4.317 4.350 0.001 0.000 0.268 38 T C 1.619 175.859 174.700 -0.767 0.000 1.073 38 T CA 1.646 62.794 62.100 -1.586 0.000 1.134 38 T CB -0.531 67.521 68.868 -1.360 0.000 0.884 38 T HN 0.288 nan 8.240 nan 0.000 0.479 39 T N 1.513 115.749 114.554 -0.530 0.000 3.031 39 T HA 0.116 4.466 4.350 0.001 0.000 0.254 39 T C 0.770 175.367 174.700 -0.171 0.000 1.060 39 T CA 0.375 62.313 62.100 -0.270 0.000 1.135 39 T CB -0.156 68.588 68.868 -0.206 0.000 0.896 39 T HN 0.393 nan 8.240 nan 0.000 0.472 40 T N 3.147 117.586 114.554 -0.192 0.000 2.769 40 T HA 0.317 4.667 4.350 0.001 0.000 0.293 40 T C 0.133 174.823 174.700 -0.018 0.000 0.931 40 T CA -0.083 61.960 62.100 -0.095 0.000 1.139 40 T CB 0.661 69.468 68.868 -0.102 0.000 0.881 40 T HN 0.149 nan 8.240 nan 0.000 0.532 41 S N 1.872 117.571 115.700 -0.002 0.000 2.617 41 S HA 0.386 4.857 4.470 0.001 0.000 0.283 41 S C 1.510 176.125 174.600 0.025 0.000 1.189 41 S CA -0.441 57.776 58.200 0.028 0.000 1.036 41 S CB 0.989 64.199 63.200 0.018 0.000 1.014 41 S HN 0.737 nan 8.310 nan 0.000 0.522 42 S N 2.385 118.106 115.700 0.035 0.000 2.470 42 S HA 0.151 4.621 4.470 0.001 0.000 0.222 42 S C 0.250 174.860 174.600 0.017 0.000 1.024 42 S CA -0.024 58.192 58.200 0.027 0.000 0.931 42 S CB -0.224 62.997 63.200 0.035 0.000 0.791 42 S HN 0.482 nan 8.310 nan 0.000 0.513 43 V N 3.367 123.291 119.914 0.016 0.000 2.364 43 V HA 0.369 4.489 4.120 0.001 0.000 0.272 43 V C -0.408 175.689 176.094 0.006 0.000 1.036 43 V CA -0.765 61.540 62.300 0.009 0.000 0.880 43 V CB 0.572 32.400 31.823 0.008 0.000 0.991 43 V HN 0.338 nan 8.190 nan 0.000 0.460 44 E N 3.363 123.565 120.200 0.003 0.000 2.465 44 E HA 0.387 4.737 4.350 0.001 0.000 0.260 44 E C 1.258 177.858 176.600 0.000 0.000 0.980 44 E CA 1.182 57.582 56.400 0.001 0.000 0.927 44 E CB 0.223 29.923 29.700 0.000 0.000 0.934 44 E HN 1.000 nan 8.360 nan 0.000 0.459 45 G N 2.423 111.223 108.800 -0.001 0.000 2.176 45 G HA2 -0.303 3.657 3.960 0.001 0.000 0.253 45 G HA3 -0.303 3.657 3.960 0.001 0.000 0.253 45 G C -0.032 174.866 174.900 -0.003 0.000 0.979 45 G CA 0.154 45.252 45.100 -0.002 0.000 0.641 45 G HN 0.390 nan 8.290 nan 0.000 0.530 46 K N -0.139 120.261 120.400 -0.001 0.000 2.385 46 K HA 0.639 4.960 4.320 0.001 0.000 0.248 46 K C -0.205 176.396 176.600 0.002 0.000 0.955 46 K CA -0.757 55.529 56.287 -0.001 0.000 0.816 46 K CB 1.785 34.286 32.500 0.002 0.000 1.250 46 K HN 0.229 nan 8.250 nan 0.000 0.434 47 Q N 0.985 120.786 119.800 0.002 0.000 2.297 47 Q HA 0.325 4.665 4.340 0.001 0.000 0.268 47 Q C -0.724 175.291 176.000 0.025 0.000 1.045 47 Q CA -1.174 54.633 55.803 0.007 0.000 0.861 47 Q CB 1.532 30.269 28.738 -0.002 0.000 1.344 47 Q HN 0.413 nan 8.270 nan 0.000 0.452 48 N N 1.033 119.758 118.700 0.043 0.000 2.503 48 N HA 0.215 4.956 4.740 0.001 0.000 0.267 48 N C -0.938 174.627 175.510 0.091 0.000 1.214 48 N CA -0.294 52.813 53.050 0.095 0.000 0.959 48 N CB 0.492 39.079 38.487 0.166 0.000 1.142 48 N HN 0.346 nan 8.380 nan 0.000 0.455 49 L N 1.777 123.066 121.223 0.111 0.000 2.295 49 L HA 0.433 4.773 4.340 0.001 0.000 0.285 49 L C -0.653 176.308 176.870 0.151 0.000 1.035 49 L CA -0.826 54.074 54.840 0.100 0.000 0.806 49 L CB 1.143 43.227 42.059 0.042 0.000 1.214 49 L HN 0.354 nan 8.230 nan 0.000 0.426 50 V N 3.835 123.837 119.914 0.147 0.000 2.398 50 V HA 0.629 4.750 4.120 0.001 0.000 0.286 50 V C -0.152 176.023 176.094 0.134 0.000 1.026 50 V CA -0.598 61.800 62.300 0.162 0.000 0.868 50 V CB 1.260 33.170 31.823 0.145 0.000 0.982 50 V HN 0.658 nan 8.190 nan 0.000 0.443 51 I N 6.809 127.448 120.570 0.115 0.000 2.404 51 I HA 0.686 4.856 4.170 0.001 0.000 0.293 51 I C -0.021 176.128 176.117 0.053 0.000 0.992 51 I CA -0.535 60.804 61.300 0.065 0.000 1.149 51 I CB 1.863 39.880 38.000 0.029 0.000 1.315 51 I HN 0.887 nan 8.210 nan 0.000 0.446 52 M N 4.068 123.687 119.600 0.033 0.000 2.569 52 M HA 0.717 5.197 4.480 0.001 0.000 0.279 52 M C -0.598 175.699 176.300 -0.005 0.000 1.253 52 M CA -0.652 54.657 55.300 0.015 0.000 0.867 52 M CB 1.962 34.608 32.600 0.075 0.000 1.727 52 M HN 0.481 nan 8.290 nan 0.000 0.467 53 G N 0.900 109.690 108.800 -0.016 0.000 2.621 53 G HA2 0.274 4.234 3.960 0.001 0.000 0.271 53 G HA3 0.274 4.234 3.960 0.001 0.000 0.271 53 G C 0.099 175.022 174.900 0.037 0.000 1.236 53 G CA -0.433 44.667 45.100 -0.001 0.000 0.958 53 G HN 1.014 nan 8.290 nan 0.000 0.512 54 K N -0.431 120.003 120.400 0.057 0.000 2.057 54 K HA -0.042 4.279 4.320 0.001 0.000 0.206 54 K C 2.324 179.060 176.600 0.227 0.000 1.050 54 K CA 1.241 57.598 56.287 0.118 0.000 0.935 54 K CB -0.146 32.451 32.500 0.163 0.000 0.715 54 K HN 0.429 nan 8.250 nan 0.000 0.439 55 K N -0.323 120.184 120.400 0.179 0.000 2.097 55 K HA -0.064 4.256 4.320 0.001 0.000 0.205 55 K C 2.069 178.745 176.600 0.126 0.000 1.050 55 K CA 1.675 58.070 56.287 0.180 0.000 0.938 55 K CB -0.073 32.489 32.500 0.103 0.000 0.718 55 K HN 0.151 nan 8.250 nan 0.000 0.442 56 T N 0.989 115.589 114.554 0.076 0.000 2.746 56 T HA -0.198 4.153 4.350 0.001 0.000 0.267 56 T C 1.219 175.933 174.700 0.024 0.000 1.039 56 T CA 1.063 63.180 62.100 0.029 0.000 1.142 56 T CB -0.276 68.599 68.868 0.011 0.000 0.866 56 T HN 0.456 nan 8.240 nan 0.000 0.444 57 W N 1.286 122.494 121.300 -0.152 0.000 2.315 57 W HA -0.208 4.452 4.660 0.000 0.000 0.323 57 W C 1.413 177.768 176.519 -0.273 0.000 1.233 57 W CA 1.118 58.295 57.345 -0.280 0.000 1.267 57 W CB -0.596 28.576 29.460 -0.481 0.000 1.160 57 W HN 0.249 nan 8.180 nan 0.000 0.474 58 F N 1.646 121.607 119.950 0.018 0.000 2.604 58 F HA -0.137 4.390 4.527 0.000 0.000 0.298 58 F C 2.835 178.543 175.800 -0.154 0.000 1.131 58 F CA 1.547 59.488 58.000 -0.099 0.000 1.457 58 F CB -1.051 37.976 39.000 0.046 0.000 1.095 58 F HN -0.111 nan 8.300 nan 0.000 0.574 59 S N -0.287 115.406 115.700 -0.012 0.000 2.522 59 S HA 0.046 4.516 4.470 0.001 0.000 0.227 59 S C 0.687 175.185 174.600 -0.171 0.000 0.986 59 S CA 0.013 58.165 58.200 -0.081 0.000 0.929 59 S CB -0.823 62.328 63.200 -0.080 0.000 0.769 59 S HN 0.208 nan 8.310 nan 0.000 0.529 60 I N 3.058 123.468 120.570 -0.266 0.000 2.371 60 I HA 0.323 4.494 4.170 0.001 0.000 0.290 60 I C -2.437 173.504 176.117 -0.294 0.000 1.028 60 I CA -2.649 58.459 61.300 -0.321 0.000 1.345 60 I CB 0.786 38.521 38.000 -0.441 0.000 1.407 60 I HN 0.003 nan 8.210 nan 0.000 0.501 61 P HA -0.022 nan 4.420 nan 0.000 0.265 61 P C 0.607 177.789 177.300 -0.196 0.000 1.193 61 P CA 0.010 63.007 63.100 -0.172 0.000 0.765 61 P CB 0.632 32.252 31.700 -0.133 0.000 0.823 62 E N 3.456 123.563 120.200 -0.155 0.000 2.130 62 E HA -0.285 4.066 4.350 0.001 0.000 0.196 62 E C 1.473 177.994 176.600 -0.131 0.000 0.998 62 E CA 1.584 57.894 56.400 -0.150 0.000 0.806 62 E CB 0.002 29.657 29.700 -0.075 0.000 0.738 62 E HN 0.469 nan 8.360 nan 0.000 0.459 63 K N -0.461 119.879 120.400 -0.101 0.000 2.442 63 K HA -0.080 4.240 4.320 0.001 0.000 0.198 63 K C 0.767 177.316 176.600 -0.085 0.000 1.042 63 K CA 1.650 57.892 56.287 -0.075 0.000 0.958 63 K CB -0.042 32.426 32.500 -0.054 0.000 0.766 63 K HN 0.098 nan 8.250 nan 0.000 0.474 64 N N 0.087 118.712 118.700 -0.125 0.000 2.187 64 N HA 0.099 4.840 4.740 0.001 0.000 0.212 64 N C -0.735 174.675 175.510 -0.167 0.000 1.152 64 N CA -0.462 52.514 53.050 -0.124 0.000 0.872 64 N CB 0.627 39.037 38.487 -0.129 0.000 1.025 64 N HN 0.028 nan 8.380 nan 0.000 0.514 65 R N 1.954 122.310 120.500 -0.240 0.000 2.349 65 R HA 0.331 4.671 4.340 0.001 0.000 0.299 65 R C -2.321 173.914 176.300 -0.108 0.000 1.027 65 R CA -1.522 54.378 56.100 -0.334 0.000 0.958 65 R CB 0.625 30.494 30.300 -0.719 0.000 1.047 65 R HN 0.031 nan 8.270 nan 0.000 0.468 66 P HA 0.089 nan 4.420 nan 0.000 0.274 66 P C -0.298 177.029 177.300 0.044 0.000 1.246 66 P CA -0.444 62.709 63.100 0.088 0.000 0.795 66 P CB 0.712 32.463 31.700 0.084 0.000 1.006 67 L N 1.334 122.602 121.223 0.076 0.000 2.615 67 L HA 0.017 4.357 4.340 0.001 0.000 0.271 67 L C 1.503 178.420 176.870 0.078 0.000 1.183 67 L CA -0.075 54.802 54.840 0.061 0.000 0.933 67 L CB -0.525 41.587 42.059 0.089 0.000 1.199 67 L HN 0.449 nan 8.230 nan 0.000 0.487 68 K N 2.571 122.998 120.400 0.045 0.000 2.436 68 K HA 0.231 4.551 4.320 0.001 0.000 0.275 68 K C 0.943 177.561 176.600 0.029 0.000 0.999 68 K CA 0.194 56.508 56.287 0.045 0.000 0.980 68 K CB 0.480 32.993 32.500 0.022 0.000 0.919 68 K HN 0.771 nan 8.250 nan 0.000 0.484 69 G N 1.914 110.734 108.800 0.034 0.000 2.168 69 G HA2 -0.315 3.645 3.960 0.001 0.000 0.263 69 G HA3 -0.315 3.645 3.960 0.001 0.000 0.263 69 G C -0.267 174.636 174.900 0.005 0.000 0.977 69 G CA 0.530 45.634 45.100 0.008 0.000 0.659 69 G HN 0.689 nan 8.290 nan 0.000 0.533 70 R N -0.939 119.584 120.500 0.038 0.000 2.744 70 R HA 0.662 5.002 4.340 0.001 0.000 0.279 70 R C 0.052 176.420 176.300 0.114 0.000 0.977 70 R CA -1.014 55.117 56.100 0.051 0.000 0.906 70 R CB 1.534 31.854 30.300 0.034 0.000 1.197 70 R HN 0.178 nan 8.270 nan 0.000 0.463 71 I N 2.068 122.697 120.570 0.098 0.000 2.416 71 I HA 0.105 4.275 4.170 0.001 0.000 0.288 71 I C -0.023 176.277 176.117 0.305 0.000 1.051 71 I CA 0.113 61.506 61.300 0.156 0.000 1.375 71 I CB 0.528 38.587 38.000 0.097 0.000 1.407 71 I HN 0.360 nan 8.210 nan 0.000 0.516 72 N N 7.888 126.916 118.700 0.547 0.000 2.424 72 N HA 0.456 5.197 4.740 0.001 0.000 0.271 72 N C -1.146 174.479 175.510 0.192 0.000 0.985 72 N CA -0.520 52.710 53.050 0.300 0.000 0.921 72 N CB 2.394 41.019 38.487 0.231 0.000 1.149 72 N HN 0.424 nan 8.380 nan 0.000 0.492 73 L N 3.157 124.454 121.223 0.124 0.000 2.356 73 L HA 0.508 4.849 4.340 0.001 0.000 0.277 73 L C -1.124 175.726 176.870 -0.034 0.000 0.996 73 L CA -0.731 54.151 54.840 0.070 0.000 0.822 73 L CB 1.622 43.741 42.059 0.100 0.000 1.256 73 L HN 0.132 nan 8.230 nan 0.000 0.413 74 V N 5.833 125.665 119.914 -0.137 0.000 2.472 74 V HA 0.377 4.497 4.120 0.001 0.000 0.290 74 V C 0.109 176.144 176.094 -0.098 0.000 1.037 74 V CA -0.539 61.655 62.300 -0.176 0.000 0.908 74 V CB 1.703 33.287 31.823 -0.397 0.000 0.985 74 V HN 0.599 nan 8.190 nan 0.000 0.454 75 L N 4.191 125.377 121.223 -0.062 0.000 2.264 75 L HA 0.675 5.015 4.340 0.001 0.000 0.289 75 L C 0.126 176.977 176.870 -0.030 0.000 1.044 75 L CA 0.310 55.127 54.840 -0.037 0.000 0.807 75 L CB 1.457 43.502 42.059 -0.024 0.000 1.192 75 L HN 0.766 nan 8.230 nan 0.000 0.425 76 S N 2.384 118.070 115.700 -0.023 0.000 2.543 76 S HA 0.436 4.906 4.470 0.001 0.000 0.274 76 S C 0.074 174.673 174.600 -0.002 0.000 1.149 76 S CA -0.687 57.509 58.200 -0.007 0.000 0.866 76 S CB 1.740 64.937 63.200 -0.006 0.000 1.111 76 S HN 0.709 nan 8.310 nan 0.000 0.457 77 R N 1.225 121.729 120.500 0.007 0.000 2.225 77 R HA 0.209 4.550 4.340 0.001 0.000 0.194 77 R C 1.803 178.109 176.300 0.010 0.000 0.957 77 R CA 0.572 56.676 56.100 0.008 0.000 1.042 77 R CB 0.010 30.316 30.300 0.010 0.000 1.004 77 R HN 0.798 nan 8.270 nan 0.000 0.509 78 E N 0.893 121.102 120.200 0.015 0.000 2.086 78 E HA 0.000 4.350 4.350 0.001 0.000 0.190 78 E C 0.070 176.680 176.600 0.016 0.000 0.975 78 E CA 0.262 56.672 56.400 0.017 0.000 0.813 78 E CB 0.227 29.942 29.700 0.024 0.000 0.768 78 E HN 0.079 nan 8.360 nan 0.000 0.457 79 L N 1.762 122.995 121.223 0.017 0.000 2.456 79 L HA 0.042 4.382 4.340 0.001 0.000 0.272 79 L C 1.075 177.942 176.870 -0.004 0.000 1.189 79 L CA -0.051 54.794 54.840 0.009 0.000 0.846 79 L CB 0.588 42.646 42.059 -0.002 0.000 1.111 79 L HN 0.096 nan 8.230 nan 0.000 0.475 80 K N 1.826 122.223 120.400 -0.006 0.000 2.360 80 K HA 0.287 4.607 4.320 0.001 0.000 0.196 80 K C -0.151 176.439 176.600 -0.017 0.000 1.049 80 K CA 0.328 56.611 56.287 -0.008 0.000 1.049 80 K CB 0.909 33.407 32.500 -0.003 0.000 0.881 80 K HN 0.611 nan 8.250 nan 0.000 0.542 81 E N 0.593 120.775 120.200 -0.029 0.000 2.408 81 E HA 0.322 4.672 4.350 0.001 0.000 0.275 81 E C -2.827 173.720 176.600 -0.088 0.000 0.935 81 E CA -2.276 54.095 56.400 -0.048 0.000 0.775 81 E CB 2.149 31.825 29.700 -0.041 0.000 1.277 81 E HN -0.213 nan 8.360 nan 0.000 0.455 82 P HA 0.090 nan 4.420 nan 0.000 0.269 82 P C -2.483 174.671 177.300 -0.244 0.000 1.209 82 P CA -0.888 62.072 63.100 -0.233 0.000 0.776 82 P CB -0.333 31.206 31.700 -0.268 0.000 0.876 83 P HA 0.009 nan 4.420 nan 0.000 0.269 83 P C -0.319 176.887 177.300 -0.157 0.000 1.215 83 P CA -0.176 62.781 63.100 -0.238 0.000 0.780 83 P CB 0.281 31.691 31.700 -0.483 0.000 0.898 84 Q N 1.194 121.021 119.800 0.044 0.000 2.262 84 Q HA 0.270 4.611 4.340 0.001 0.000 0.298 84 Q C 1.425 177.513 176.000 0.147 0.000 1.083 84 Q CA 1.333 57.176 55.803 0.067 0.000 0.962 84 Q CB -1.156 27.645 28.738 0.105 0.000 1.104 84 Q HN 0.939 nan 8.270 nan 0.000 0.376 85 G N 1.935 110.759 108.800 0.041 0.000 2.284 85 G HA2 -0.166 3.795 3.960 0.001 0.000 0.216 85 G HA3 -0.166 3.795 3.960 0.001 0.000 0.216 85 G C 0.404 175.243 174.900 -0.101 0.000 1.009 85 G CA -0.093 45.054 45.100 0.079 0.000 0.625 85 G HN 1.668 nan 8.290 nan 0.000 0.501 86 A N -0.312 122.294 122.820 -0.356 0.000 2.351 86 A HA 0.718 5.039 4.320 0.001 0.000 0.257 86 A C 0.736 177.983 177.584 -0.562 0.000 1.087 86 A CA 0.900 52.516 52.037 -0.701 0.000 0.798 86 A CB 0.315 18.614 19.000 -1.168 0.000 1.033 86 A HN 0.563 nan 8.150 nan 0.000 0.488 87 H N -0.081 118.833 119.070 -0.260 0.000 2.431 87 H HA 0.302 4.859 4.556 0.000 0.000 0.295 87 H C -0.698 174.121 175.328 -0.848 0.000 1.038 87 H CA 1.142 56.918 56.048 -0.452 0.000 1.360 87 H CB 0.236 29.843 29.762 -0.258 0.000 1.433 87 H HN 0.562 nan 8.280 nan 0.000 0.536 88 F N -0.286 119.644 119.950 -0.033 0.000 2.626 88 F HA 0.396 4.923 4.527 0.000 0.000 0.311 88 F C -1.220 174.504 175.800 -0.127 0.000 1.088 88 F CA -1.261 56.703 58.000 -0.059 0.000 0.949 88 F CB 2.192 41.181 39.000 -0.019 0.000 1.322 88 F HN -0.207 nan 8.300 nan 0.000 0.461 89 L N 1.192 122.475 121.223 0.100 0.000 2.410 89 L HA 0.854 5.194 4.340 0.001 0.000 0.270 89 L C -1.114 175.773 176.870 0.029 0.000 0.983 89 L CA -0.003 54.836 54.840 -0.002 0.000 0.822 89 L CB 2.023 44.051 42.059 -0.052 0.000 1.285 89 L HN 0.547 nan 8.230 nan 0.000 0.409 90 S N 3.404 119.105 115.700 0.001 0.000 2.595 90 S HA 0.559 5.029 4.470 0.001 0.000 0.281 90 S C 0.484 175.079 174.600 -0.008 0.000 1.117 90 S CA -0.828 57.371 58.200 -0.001 0.000 0.873 90 S CB 2.212 65.407 63.200 -0.007 0.000 1.108 90 S HN 0.675 nan 8.310 nan 0.000 0.477 91 R N 0.770 121.268 120.500 -0.003 0.000 2.276 91 R HA 0.181 4.522 4.340 0.001 0.000 0.196 91 R C 0.411 176.712 176.300 0.001 0.000 0.961 91 R CA 0.444 56.544 56.100 -0.001 0.000 1.024 91 R CB 0.153 30.454 30.300 0.003 0.000 0.940 91 R HN 0.713 nan 8.270 nan 0.000 0.480 92 S N -1.689 114.010 115.700 -0.000 0.000 2.587 92 S HA 0.115 4.586 4.470 0.001 0.000 0.269 92 S C 0.163 174.760 174.600 -0.005 0.000 1.154 92 S CA -0.949 57.254 58.200 0.004 0.000 0.824 92 S CB 1.052 64.261 63.200 0.015 0.000 1.118 92 S HN -0.021 nan 8.310 nan 0.000 0.462 93 L N 1.438 122.658 121.223 -0.006 0.000 2.046 93 L HA 0.093 4.433 4.340 0.001 0.000 0.208 93 L C 1.919 178.764 176.870 -0.041 0.000 1.077 93 L CA 2.656 57.472 54.840 -0.040 0.000 0.747 93 L CB -1.057 40.965 42.059 -0.061 0.000 0.896 93 L HN 0.998 nan 8.230 nan 0.000 0.432 94 D N -0.996 119.419 120.400 0.025 0.000 2.144 94 D HA -0.205 4.435 4.640 0.001 0.000 0.199 94 D C 1.672 177.984 176.300 0.020 0.000 0.984 94 D CA 1.279 55.318 54.000 0.064 0.000 0.834 94 D CB 0.039 40.904 40.800 0.109 0.000 0.955 94 D HN 0.399 nan 8.370 nan 0.000 0.465 95 D N -0.418 119.986 120.400 0.007 0.000 2.117 95 D HA -0.106 4.534 4.640 0.001 0.000 0.197 95 D C 1.960 178.243 176.300 -0.027 0.000 0.987 95 D CA 1.325 55.321 54.000 -0.006 0.000 0.829 95 D CB -0.487 40.311 40.800 -0.003 0.000 0.961 95 D HN 0.289 nan 8.370 nan 0.000 0.460 96 A N 0.428 123.226 122.820 -0.037 0.000 1.902 96 A HA -0.111 4.210 4.320 0.001 0.000 0.217 96 A C 2.343 179.879 177.584 -0.079 0.000 1.181 96 A CA 0.899 52.900 52.037 -0.061 0.000 0.623 96 A CB -0.707 18.261 19.000 -0.054 0.000 0.818 96 A HN 0.221 nan 8.150 nan 0.000 0.443 97 L N -0.691 120.491 121.223 -0.069 0.000 2.093 97 L HA -0.173 4.167 4.340 0.001 0.000 0.208 97 L C 3.183 180.024 176.870 -0.048 0.000 1.085 97 L CA 1.580 56.381 54.840 -0.066 0.000 0.755 97 L CB -0.741 41.281 42.059 -0.062 0.000 0.904 97 L HN 0.511 nan 8.230 nan 0.000 0.435 98 K N 0.397 120.778 120.400 -0.032 0.000 2.103 98 K HA -0.194 4.126 4.320 0.001 0.000 0.207 98 K C 1.978 178.545 176.600 -0.056 0.000 1.048 98 K CA 1.815 58.084 56.287 -0.030 0.000 0.930 98 K CB -1.119 31.372 32.500 -0.015 0.000 0.716 98 K HN 0.175 nan 8.250 nan 0.000 0.444 99 L N 1.793 122.967 121.223 -0.082 0.000 2.131 99 L HA -0.102 4.239 4.340 0.001 0.000 0.210 99 L C 2.726 179.496 176.870 -0.167 0.000 1.092 99 L CA 2.752 57.516 54.840 -0.128 0.000 0.759 99 L CB -0.754 41.202 42.059 -0.171 0.000 0.903 99 L HN 0.642 nan 8.230 nan 0.000 0.435 100 T N -4.004 110.460 114.554 -0.151 0.000 3.007 100 T HA -0.026 4.325 4.350 0.001 0.000 0.270 100 T C 1.561 176.201 174.700 -0.101 0.000 1.107 100 T CA 1.220 63.230 62.100 -0.150 0.000 1.118 100 T CB -0.567 68.232 68.868 -0.115 0.000 0.889 100 T HN 0.497 nan 8.240 nan 0.000 0.506 101 E N 0.364 120.518 120.200 -0.076 0.000 2.476 101 E HA 0.217 4.567 4.350 0.001 0.000 0.199 101 E C 1.143 177.716 176.600 -0.044 0.000 1.021 101 E CA -0.191 56.179 56.400 -0.050 0.000 0.907 101 E CB -0.182 29.498 29.700 -0.033 0.000 0.974 101 E HN 0.549 nan 8.360 nan 0.000 0.489 102 Q N -0.145 119.622 119.800 -0.055 0.000 2.471 102 Q HA 0.194 4.534 4.340 0.001 0.000 0.223 102 Q C -1.541 174.438 176.000 -0.034 0.000 1.045 102 Q CA -1.900 53.879 55.803 -0.040 0.000 0.956 102 Q CB 0.968 29.682 28.738 -0.041 0.000 1.249 102 Q HN 0.044 nan 8.270 nan 0.000 0.549 103 P HA -0.190 nan 4.420 nan 0.000 0.216 103 P C 1.048 178.346 177.300 -0.003 0.000 1.150 103 P CA 1.454 64.549 63.100 -0.008 0.000 0.837 103 P CB 0.239 31.940 31.700 0.001 0.000 0.786 104 E N -0.389 119.815 120.200 0.006 0.000 2.085 104 E HA -0.156 4.194 4.350 0.001 0.000 0.194 104 E C 1.507 178.111 176.600 0.008 0.000 0.994 104 E CA 1.068 57.488 56.400 0.034 0.000 0.801 104 E CB -0.411 29.348 29.700 0.098 0.000 0.743 104 E HN 0.187 nan 8.360 nan 0.000 0.453 105 L N 0.235 121.424 121.223 -0.057 0.000 2.693 105 L HA 0.326 4.666 4.340 0.001 0.000 0.235 105 L C 0.579 177.409 176.870 -0.067 0.000 1.127 105 L CA -0.300 54.484 54.840 -0.094 0.000 0.914 105 L CB 0.437 42.360 42.059 -0.227 0.000 1.193 105 L HN 0.053 nan 8.230 nan 0.000 0.502 106 A N 0.482 123.274 122.820 -0.047 0.000 2.540 106 A HA 0.074 4.394 4.320 0.001 0.000 0.239 106 A C 0.786 178.355 177.584 -0.025 0.000 1.061 106 A CA 0.474 52.490 52.037 -0.035 0.000 0.758 106 A CB -0.378 18.608 19.000 -0.024 0.000 0.991 106 A HN 0.688 nan 8.150 nan 0.000 0.502 107 N N 0.205 118.892 118.700 -0.022 0.000 2.713 107 N HA -0.217 4.523 4.740 0.001 0.000 0.251 107 N C 0.580 176.081 175.510 -0.015 0.000 1.117 107 N CA 1.606 54.647 53.050 -0.016 0.000 0.770 107 N CB -0.781 37.700 38.487 -0.010 0.000 1.137 107 N HN 0.799 nan 8.380 nan 0.000 0.566 108 K N -0.425 119.962 120.400 -0.022 0.000 2.391 108 K HA 0.222 4.543 4.320 0.001 0.000 0.197 108 K C -0.164 176.424 176.600 -0.019 0.000 1.087 108 K CA 0.284 56.560 56.287 -0.018 0.000 1.012 108 K CB 1.221 33.710 32.500 -0.018 0.000 0.925 108 K HN -0.033 nan 8.250 nan 0.000 0.547 109 V N 1.711 121.610 119.914 -0.026 0.000 2.483 109 V HA 0.083 4.203 4.120 0.001 0.000 0.295 109 V C 0.170 176.260 176.094 -0.007 0.000 1.035 109 V CA -0.365 61.923 62.300 -0.019 0.000 0.896 109 V CB 1.682 33.481 31.823 -0.040 0.000 0.986 109 V HN 0.076 nan 8.190 nan 0.000 0.447 110 D N 3.185 123.591 120.400 0.011 0.000 2.685 110 D HA 0.267 4.907 4.640 0.001 0.000 0.257 110 D C 0.617 176.928 176.300 0.019 0.000 1.472 110 D CA 0.402 54.413 54.000 0.018 0.000 1.125 110 D CB 0.240 41.059 40.800 0.031 0.000 0.969 110 D HN 0.450 nan 8.370 nan 0.000 0.281 111 M N 0.679 120.310 119.600 0.050 0.000 2.288 111 M HA 0.369 4.849 4.480 0.001 0.000 0.334 111 M C -0.666 175.634 176.300 -0.001 0.000 1.150 111 M CA -0.742 54.562 55.300 0.007 0.000 1.118 111 M CB 2.310 34.952 32.600 0.070 0.000 1.501 111 M HN -0.127 nan 8.290 nan 0.000 0.462 112 V N 1.486 121.319 119.914 -0.135 0.000 2.417 112 V HA 0.359 4.480 4.120 0.001 0.000 0.291 112 V C -1.373 174.565 176.094 -0.260 0.000 1.024 112 V CA -0.499 61.742 62.300 -0.097 0.000 0.861 112 V CB 1.093 32.863 31.823 -0.088 0.000 0.985 112 V HN 0.773 nan 8.190 nan 0.000 0.436 113 W N 4.841 126.131 121.300 -0.016 0.000 2.538 113 W HA 0.639 5.299 4.660 0.000 0.000 0.322 113 W C -0.585 175.955 176.519 0.035 0.000 1.028 113 W CA -0.633 56.709 57.345 -0.005 0.000 1.228 113 W CB 1.501 30.912 29.460 -0.082 0.000 1.356 113 W HN 0.262 nan 8.180 nan 0.000 0.452 114 I N 5.069 125.799 120.570 0.266 0.000 2.325 114 I HA 0.103 4.273 4.170 0.001 0.000 0.291 114 I C 0.785 177.091 176.117 0.315 0.000 1.019 114 I CA -0.625 60.801 61.300 0.212 0.000 1.302 114 I CB 0.702 38.806 38.000 0.173 0.000 1.401 114 I HN 0.462 nan 8.210 nan 0.000 0.485 115 V N 3.177 123.209 119.914 0.196 0.000 3.085 115 V HA 0.781 4.901 4.120 0.001 0.000 0.345 115 V C 0.461 176.565 176.094 0.017 0.000 1.397 115 V CA 0.244 62.709 62.300 0.275 0.000 1.165 115 V CB -0.192 31.855 31.823 0.373 0.000 1.153 115 V HN 1.066 nan 8.190 nan 0.000 0.495 116 G N -0.712 107.803 108.800 -0.476 0.000 2.462 116 G HA2 0.373 4.334 3.960 0.001 0.000 0.685 116 G HA3 0.373 4.334 3.960 0.001 0.000 0.685 116 G C 0.017 174.720 174.900 -0.328 0.000 1.295 116 G CA -0.152 44.498 45.100 -0.751 0.000 0.941 116 G HN 1.195 nan 8.290 nan 0.000 0.554 117 G N -1.137 107.546 108.800 -0.195 0.000 2.630 117 G HA2 0.589 4.550 3.960 0.001 0.000 0.223 117 G HA3 0.589 4.550 3.960 0.001 0.000 0.223 117 G C 1.592 176.471 174.900 -0.035 0.000 1.434 117 G CA 1.200 46.239 45.100 -0.101 0.000 1.057 117 G HN 1.534 nan 8.290 nan 0.000 0.570 118 S N 0.188 115.984 115.700 0.159 0.000 2.368 118 S HA -0.247 4.223 4.470 0.001 0.000 0.226 118 S C 2.754 177.432 174.600 0.129 0.000 1.044 118 S CA 2.426 60.763 58.200 0.228 0.000 1.062 118 S CB -0.607 62.700 63.200 0.178 0.000 0.931 118 S HN 0.779 nan 8.310 nan 0.000 0.440 119 S N 1.130 116.869 115.700 0.065 0.000 2.423 119 S HA -0.010 4.460 4.470 0.001 0.000 0.231 119 S C 1.841 176.455 174.600 0.023 0.000 1.014 119 S CA 0.968 59.192 58.200 0.040 0.000 0.965 119 S CB -0.623 62.596 63.200 0.032 0.000 0.785 119 S HN 0.314 nan 8.310 nan 0.000 0.495 120 V N 0.515 120.415 119.914 -0.023 0.000 2.379 120 V HA -0.093 4.027 4.120 0.001 0.000 0.245 120 V C 2.278 178.369 176.094 -0.004 0.000 1.044 120 V CA 1.441 63.707 62.300 -0.057 0.000 1.036 120 V CB -1.138 30.601 31.823 -0.141 0.000 0.664 120 V HN 0.402 nan 8.190 nan 0.000 0.453 121 Y N 0.940 121.278 120.300 0.064 0.000 2.181 121 Y HA -0.217 4.334 4.550 0.001 0.000 0.288 121 Y C 2.544 178.416 175.900 -0.046 0.000 1.146 121 Y CA 1.717 59.846 58.100 0.047 0.000 1.164 121 Y CB -0.603 37.900 38.460 0.071 0.000 0.982 121 Y HN 0.197 nan 8.280 nan 0.000 0.515 122 K N 0.570 121.023 120.400 0.088 0.000 2.026 122 K HA -0.257 4.063 4.320 0.001 0.000 0.208 122 K C 2.171 178.799 176.600 0.046 0.000 1.048 122 K CA 1.822 58.117 56.287 0.012 0.000 0.929 122 K CB -0.192 32.308 32.500 0.001 0.000 0.713 122 K HN 0.413 nan 8.250 nan 0.000 0.439 123 E N -0.151 120.084 120.200 0.058 0.000 2.051 123 E HA -0.198 4.153 4.350 0.001 0.000 0.192 123 E C 1.804 178.464 176.600 0.101 0.000 0.991 123 E CA 1.104 57.545 56.400 0.068 0.000 0.799 123 E CB -0.155 29.575 29.700 0.050 0.000 0.748 123 E HN 0.433 nan 8.360 nan 0.000 0.449 124 A N 0.960 123.841 122.820 0.101 0.000 1.902 124 A HA -0.162 4.158 4.320 0.001 0.000 0.217 124 A C 2.209 179.895 177.584 0.171 0.000 1.181 124 A CA 1.547 53.655 52.037 0.118 0.000 0.623 124 A CB -0.498 18.573 19.000 0.119 0.000 0.818 124 A HN 0.321 nan 8.150 nan 0.000 0.443 125 M N -0.960 118.734 119.600 0.157 0.000 2.358 125 M HA -0.117 4.363 4.480 0.001 0.000 0.264 125 M C 1.556 177.999 176.300 0.239 0.000 1.064 125 M CA 1.294 56.715 55.300 0.202 0.000 1.093 125 M CB -0.302 32.337 32.600 0.065 0.000 1.401 125 M HN 0.456 nan 8.290 nan 0.000 0.440 126 N N -0.684 118.110 118.700 0.157 0.000 2.280 126 N HA -0.025 4.715 4.740 0.001 0.000 0.192 126 N C 0.065 175.636 175.510 0.103 0.000 1.109 126 N CA 0.035 53.152 53.050 0.111 0.000 0.855 126 N CB -0.016 38.514 38.487 0.072 0.000 0.974 126 N HN 0.234 nan 8.380 nan 0.000 0.482 127 H N 0.768 119.867 119.070 0.049 0.000 2.815 127 H HA 0.172 4.728 4.556 0.000 0.000 0.350 127 H C -2.089 173.248 175.328 0.015 0.000 1.080 127 H CA -1.386 54.680 56.048 0.029 0.000 1.433 127 H CB 0.631 30.412 29.762 0.033 0.000 1.432 127 H HN 0.115 nan 8.280 nan 0.000 0.592 128 P HA 0.252 nan 4.420 nan 0.000 0.272 128 P C 0.260 177.516 177.300 -0.072 0.000 1.230 128 P CA 0.579 63.559 63.100 -0.200 0.000 0.788 128 P CB 0.864 32.420 31.700 -0.240 0.000 0.949 129 G N -0.019 108.765 108.800 -0.027 0.000 2.582 129 G HA2 -0.159 3.801 3.960 0.001 0.000 0.222 129 G HA3 -0.159 3.801 3.960 0.001 0.000 0.222 129 G C -0.829 174.107 174.900 0.060 0.000 1.311 129 G CA -0.554 44.566 45.100 0.034 0.000 0.915 129 G HN 0.934 nan 8.290 nan 0.000 0.528 130 H N -0.134 118.947 119.070 0.019 0.000 2.803 130 H HA 0.591 5.147 4.556 0.001 0.000 0.330 130 H C -0.533 174.825 175.328 0.049 0.000 1.057 130 H CA 0.639 56.700 56.048 0.021 0.000 1.458 130 H CB 0.681 30.456 29.762 0.022 0.000 1.470 130 H HN 0.545 nan 8.280 nan 0.000 0.560 131 L N 5.307 126.190 121.223 -0.566 0.000 2.526 131 L HA 0.327 4.667 4.340 0.001 0.000 0.263 131 L C -1.096 175.609 176.870 -0.274 0.000 0.943 131 L CA -0.550 54.127 54.840 -0.270 0.000 0.859 131 L CB 1.997 44.081 42.059 0.042 0.000 1.313 131 L HN 0.611 nan 8.230 nan 0.000 0.406 132 K N 4.749 125.038 120.400 -0.184 0.000 2.203 132 K HA 0.692 5.012 4.320 0.001 0.000 0.251 132 K C -1.442 175.153 176.600 -0.009 0.000 0.944 132 K CA -0.736 55.480 56.287 -0.118 0.000 0.829 132 K CB 2.294 34.677 32.500 -0.196 0.000 1.125 132 K HN 0.420 nan 8.250 nan 0.000 0.430 133 L N 3.325 124.515 121.223 -0.055 0.000 2.319 133 L HA 0.443 4.783 4.340 0.001 0.000 0.281 133 L C -0.903 175.951 176.870 -0.028 0.000 1.005 133 L CA -0.743 54.114 54.840 0.028 0.000 0.828 133 L CB 0.446 42.457 42.059 -0.079 0.000 1.227 133 L HN 0.448 nan 8.230 nan 0.000 0.415 134 F N 3.256 123.308 119.950 0.170 0.000 2.335 134 F HA 0.355 4.882 4.527 0.001 0.000 0.365 134 F C 0.197 176.121 175.800 0.206 0.000 1.122 134 F CA -0.553 57.590 58.000 0.238 0.000 1.151 134 F CB 1.241 40.448 39.000 0.346 0.000 1.282 134 F HN 0.078 nan 8.300 nan 0.000 0.513 135 V N 2.807 122.881 119.914 0.267 0.000 2.357 135 V HA 0.304 4.425 4.120 0.001 0.000 0.284 135 V C 0.037 176.226 176.094 0.158 0.000 1.018 135 V CA -0.728 61.637 62.300 0.108 0.000 0.841 135 V CB 1.611 33.454 31.823 0.034 0.000 0.991 135 V HN 0.626 nan 8.190 nan 0.000 0.437 136 T N 6.058 120.683 114.554 0.118 0.000 2.728 136 T HA 0.322 4.672 4.350 0.001 0.000 0.296 136 T C 0.262 174.907 174.700 -0.091 0.000 0.940 136 T CA -0.519 61.606 62.100 0.042 0.000 1.013 136 T CB 0.141 69.015 68.868 0.011 0.000 0.912 136 T HN 0.375 nan 8.240 nan 0.000 0.484 137 R N 3.615 124.071 120.500 -0.073 0.000 2.220 137 R HA 0.260 4.600 4.340 0.001 0.000 0.340 137 R C -0.125 176.101 176.300 -0.123 0.000 1.076 137 R CA -0.601 55.449 56.100 -0.084 0.000 0.920 137 R CB 0.242 30.526 30.300 -0.026 0.000 1.062 137 R HN 0.527 nan 8.270 nan 0.000 0.469 138 I N 5.070 125.505 120.570 -0.225 0.000 2.363 138 I HA 0.072 4.242 4.170 0.001 0.000 0.292 138 I C 1.242 177.308 176.117 -0.085 0.000 1.075 138 I CA -0.072 61.074 61.300 -0.257 0.000 1.333 138 I CB 0.463 38.072 38.000 -0.653 0.000 1.415 138 I HN 0.433 nan 8.210 nan 0.000 0.502 139 M N 7.128 126.705 119.600 -0.038 0.000 3.092 139 M HA 0.116 4.596 4.480 0.001 0.000 0.228 139 M C 0.220 176.510 176.300 -0.017 0.000 1.301 139 M CA 0.177 55.463 55.300 -0.024 0.000 1.216 139 M CB -0.391 32.186 32.600 -0.039 0.000 1.356 139 M HN 0.595 nan 8.290 nan 0.000 0.463 140 Q N -2.312 117.488 119.800 -0.001 0.000 2.630 140 Q HA 0.419 4.759 4.340 0.001 0.000 0.295 140 Q C -1.729 174.239 176.000 -0.053 0.000 0.944 140 Q CA -1.226 54.539 55.803 -0.063 0.000 0.766 140 Q CB 1.236 29.883 28.738 -0.152 0.000 1.471 140 Q HN -0.057 nan 8.270 nan 0.000 0.416 141 D N 0.498 120.825 120.400 -0.122 0.000 2.341 141 D HA 0.490 5.130 4.640 0.001 0.000 0.245 141 D C -1.201 174.954 176.300 -0.243 0.000 1.106 141 D CA 0.531 54.499 54.000 -0.053 0.000 0.905 141 D CB 0.423 41.204 40.800 -0.032 0.000 1.202 141 D HN 0.287 nan 8.370 nan 0.000 0.426 142 F N 0.540 120.578 119.950 0.147 0.000 2.578 142 F HA 0.161 4.688 4.527 0.001 0.000 0.311 142 F C 0.556 176.428 175.800 0.120 0.000 1.094 142 F CA -1.012 57.081 58.000 0.154 0.000 0.923 142 F CB 1.513 40.669 39.000 0.260 0.000 1.230 142 F HN -0.034 nan 8.300 nan 0.000 0.450 143 E N 2.017 122.375 120.200 0.263 0.000 2.366 143 E HA 0.299 4.650 4.350 0.001 0.000 0.266 143 E C -0.765 175.899 176.600 0.106 0.000 1.015 143 E CA 0.212 56.713 56.400 0.169 0.000 0.906 143 E CB 1.130 30.903 29.700 0.121 0.000 0.979 143 E HN 0.516 nan 8.360 nan 0.000 0.443 144 S N 1.604 117.336 115.700 0.052 0.000 2.569 144 S HA 0.264 4.734 4.470 0.001 0.000 0.280 144 S C -0.110 174.383 174.600 -0.178 0.000 1.111 144 S CA -0.873 57.225 58.200 -0.171 0.000 0.887 144 S CB 1.427 64.372 63.200 -0.425 0.000 1.095 144 S HN 0.566 nan 8.310 nan 0.000 0.476 145 D N -0.714 119.545 120.400 -0.235 0.000 2.500 145 D HA 0.190 4.830 4.640 0.001 0.000 0.217 145 D C -0.187 176.060 176.300 -0.088 0.000 1.159 145 D CA 0.015 53.979 54.000 -0.060 0.000 0.828 145 D CB 0.339 41.142 40.800 0.005 0.000 1.039 145 D HN 0.353 nan 8.370 nan 0.000 0.512 146 T N -0.056 114.258 114.554 -0.401 0.000 2.952 146 T HA 0.580 4.930 4.350 0.001 0.000 0.305 146 T C -1.241 173.171 174.700 -0.480 0.000 1.064 146 T CA -0.537 61.442 62.100 -0.202 0.000 1.008 146 T CB 1.419 70.239 68.868 -0.079 0.000 1.078 146 T HN -0.082 nan 8.240 nan 0.000 0.459 147 F N 1.116 121.144 119.950 0.130 0.000 2.588 147 F HA 0.659 5.187 4.527 0.001 0.000 0.314 147 F C -0.450 175.477 175.800 0.212 0.000 1.069 147 F CA -1.425 56.673 58.000 0.163 0.000 0.931 147 F CB 1.311 40.381 39.000 0.117 0.000 1.260 147 F HN 0.512 nan 8.300 nan 0.000 0.465 148 F N 4.413 124.504 119.950 0.234 0.000 2.427 148 F HA 0.518 5.045 4.527 0.000 0.000 0.352 148 F C -2.189 173.673 175.800 0.103 0.000 1.100 148 F CA -2.775 55.294 58.000 0.115 0.000 1.191 148 F CB 0.532 39.533 39.000 0.003 0.000 1.128 148 F HN 0.182 nan 8.300 nan 0.000 0.533 149 P HA 0.180 nan 4.420 nan 0.000 0.269 149 P C -0.886 176.190 177.300 -0.373 0.000 1.215 149 P CA -0.023 62.861 63.100 -0.359 0.000 0.780 149 P CB 0.123 31.598 31.700 -0.375 0.000 0.898 150 E N 2.376 122.477 120.200 -0.165 0.000 2.415 150 E HA 0.081 4.431 4.350 0.001 0.000 0.263 150 E C 0.141 176.658 176.600 -0.138 0.000 0.995 150 E CA -0.166 56.177 56.400 -0.095 0.000 0.915 150 E CB -0.620 29.052 29.700 -0.046 0.000 0.951 150 E HN 0.437 nan 8.360 nan 0.000 0.449 151 I N 2.683 123.182 120.570 -0.118 0.000 2.396 151 I HA 0.090 4.261 4.170 0.001 0.000 0.289 151 I C 0.195 176.290 176.117 -0.037 0.000 1.056 151 I CA -0.426 60.772 61.300 -0.170 0.000 1.365 151 I CB 1.324 39.107 38.000 -0.362 0.000 1.407 151 I HN 0.559 nan 8.210 nan 0.000 0.509 152 D N 7.414 127.855 120.400 0.068 0.000 2.365 152 D HA 0.134 4.774 4.640 0.001 0.000 0.237 152 D C 0.786 177.189 176.300 0.171 0.000 1.190 152 D CA -0.027 54.041 54.000 0.115 0.000 0.867 152 D CB 0.976 41.847 40.800 0.119 0.000 1.050 152 D HN 0.450 nan 8.370 nan 0.000 0.491 153 L N 2.923 124.218 121.223 0.119 0.000 2.552 153 L HA -0.024 4.316 4.340 0.001 0.000 0.227 153 L C 1.885 178.810 176.870 0.091 0.000 1.146 153 L CA 0.269 55.189 54.840 0.135 0.000 0.858 153 L CB -0.067 42.062 42.059 0.117 0.000 0.969 153 L HN 0.390 nan 8.230 nan 0.000 0.451 154 E N 0.873 121.110 120.200 0.063 0.000 2.153 154 E HA -0.190 4.160 4.350 0.001 0.000 0.194 154 E C 1.986 178.586 176.600 0.001 0.000 0.988 154 E CA 1.411 57.828 56.400 0.029 0.000 0.811 154 E CB 0.244 29.955 29.700 0.018 0.000 0.746 154 E HN 0.337 nan 8.360 nan 0.000 0.466 155 K N -1.503 118.890 120.400 -0.011 0.000 2.240 155 K HA 0.072 4.393 4.320 0.001 0.000 0.202 155 K C -0.084 176.374 176.600 -0.237 0.000 1.053 155 K CA 0.146 56.337 56.287 -0.159 0.000 0.973 155 K CB 0.259 32.598 32.500 -0.269 0.000 0.924 155 K HN 0.029 nan 8.250 nan 0.000 0.477 156 Y N 1.912 122.239 120.300 0.045 0.000 2.310 156 Y HA 0.228 4.778 4.550 0.000 0.000 0.326 156 Y C -0.072 175.910 175.900 0.136 0.000 1.151 156 Y CA -0.303 57.851 58.100 0.090 0.000 1.195 156 Y CB 1.103 39.616 38.460 0.088 0.000 1.210 156 Y HN -0.255 nan 8.280 nan 0.000 0.483 157 K N 2.791 123.357 120.400 0.276 0.000 2.270 157 K HA 0.397 4.717 4.320 0.001 0.000 0.255 157 K C -1.464 175.222 176.600 0.144 0.000 0.936 157 K CA -1.172 55.230 56.287 0.190 0.000 0.809 157 K CB 2.054 34.610 32.500 0.094 0.000 1.131 157 K HN 0.395 nan 8.250 nan 0.000 0.427 158 L N 4.493 125.720 121.223 0.007 0.000 2.361 158 L HA 0.187 4.527 4.340 0.001 0.000 0.278 158 L C -0.850 175.908 176.870 -0.187 0.000 1.113 158 L CA 0.173 54.790 54.840 -0.373 0.000 0.849 158 L CB 0.060 41.897 42.059 -0.370 0.000 1.155 158 L HN 0.482 nan 8.230 nan 0.000 0.452 159 L N 8.252 129.359 121.223 -0.194 0.000 2.367 159 L HA 0.273 4.613 4.340 0.001 0.000 0.275 159 L C -0.895 175.945 176.870 -0.051 0.000 1.129 159 L CA -1.392 53.410 54.840 -0.063 0.000 0.839 159 L CB 0.432 42.490 42.059 -0.002 0.000 1.133 159 L HN 0.585 nan 8.230 nan 0.000 0.453 160 P HA -0.099 nan 4.420 nan 0.000 0.218 160 P C 0.107 177.420 177.300 0.021 0.000 1.149 160 P CA 1.004 64.103 63.100 -0.003 0.000 0.817 160 P CB 0.226 31.931 31.700 0.009 0.000 0.785 161 E N -2.502 117.731 120.200 0.055 0.000 2.447 161 E HA 0.517 4.867 4.350 0.001 0.000 0.279 161 E C -2.147 174.564 176.600 0.185 0.000 1.053 161 E CA -1.054 55.404 56.400 0.097 0.000 0.840 161 E CB 1.305 31.048 29.700 0.071 0.000 1.409 161 E HN 0.092 nan 8.360 nan 0.000 0.461 162 Y N 0.031 120.363 120.300 0.053 0.000 2.479 162 Y HA 0.604 5.154 4.550 0.001 0.000 0.338 162 Y C -2.821 173.139 175.900 0.101 0.000 1.055 162 Y CA -2.343 55.803 58.100 0.078 0.000 1.023 162 Y CB 2.733 41.248 38.460 0.092 0.000 1.287 162 Y HN 0.641 nan 8.280 nan 0.000 0.447 163 P HA 0.282 nan 4.420 nan 0.000 0.268 163 P C 0.446 177.740 177.300 -0.011 0.000 1.204 163 P CA 1.617 64.613 63.100 -0.173 0.000 0.768 163 P CB 0.750 32.291 31.700 -0.265 0.000 0.842 164 G N 1.076 109.915 108.800 0.065 0.000 2.176 164 G HA2 -0.177 3.783 3.960 0.001 0.000 0.253 164 G HA3 -0.177 3.783 3.960 0.001 0.000 0.253 164 G C -0.130 174.885 174.900 0.192 0.000 0.979 164 G CA -0.095 45.075 45.100 0.116 0.000 0.641 164 G HN 0.552 nan 8.290 nan 0.000 0.530 165 V N 2.006 122.065 119.914 0.242 0.000 2.487 165 V HA 0.566 4.686 4.120 0.001 0.000 0.298 165 V C 0.852 177.069 176.094 0.204 0.000 1.028 165 V CA -0.936 61.526 62.300 0.269 0.000 0.860 165 V CB 1.744 33.809 31.823 0.404 0.000 0.991 165 V HN 0.329 nan 8.190 nan 0.000 0.427 166 L N 3.170 124.512 121.223 0.198 0.000 2.456 166 L HA 0.202 4.543 4.340 0.001 0.000 0.272 166 L C 1.330 178.329 176.870 0.214 0.000 1.189 166 L CA 0.289 55.252 54.840 0.205 0.000 0.846 166 L CB 0.919 43.125 42.059 0.244 0.000 1.111 166 L HN 0.729 nan 8.230 nan 0.000 0.475 167 S N -0.424 115.349 115.700 0.123 0.000 2.475 167 S HA 0.026 4.497 4.470 0.001 0.000 0.224 167 S C 0.300 174.917 174.600 0.027 0.000 1.042 167 S CA -0.118 58.129 58.200 0.080 0.000 0.935 167 S CB 0.120 63.353 63.200 0.055 0.000 0.801 167 S HN 0.644 nan 8.310 nan 0.000 0.509 168 D N 1.636 122.040 120.400 0.007 0.000 2.344 168 D HA 0.217 4.858 4.640 0.001 0.000 0.244 168 D C -0.014 176.218 176.300 -0.113 0.000 1.134 168 D CA -0.154 53.820 54.000 -0.043 0.000 0.930 168 D CB 0.790 41.566 40.800 -0.040 0.000 1.175 168 D HN -0.093 nan 8.370 nan 0.000 0.437 169 V N 2.588 122.417 119.914 -0.141 0.000 2.599 169 V HA -0.063 4.058 4.120 0.001 0.000 0.300 169 V C 0.690 176.597 176.094 -0.311 0.000 1.034 169 V CA 0.170 62.332 62.300 -0.230 0.000 1.115 169 V CB 0.343 32.060 31.823 -0.177 0.000 0.934 169 V HN 0.328 nan 8.190 nan 0.000 0.485 170 Q N 3.544 123.008 119.800 -0.561 0.000 2.215 170 Q HA 0.627 4.967 4.340 0.001 0.000 0.256 170 Q C -0.389 175.184 176.000 -0.712 0.000 0.972 170 Q CA -0.502 54.870 55.803 -0.718 0.000 0.889 170 Q CB 2.424 30.394 28.738 -1.279 0.000 1.281 170 Q HN 0.850 nan 8.270 nan 0.000 0.456 171 E N 0.736 120.656 120.200 -0.466 0.000 2.291 171 E HA 0.337 4.688 4.350 0.001 0.000 0.276 171 E C -1.483 175.049 176.600 -0.113 0.000 0.896 171 E CA -0.101 56.145 56.400 -0.257 0.000 0.774 171 E CB 1.392 30.998 29.700 -0.156 0.000 1.227 171 E HN 0.466 nan 8.360 nan 0.000 0.413 172 E N 3.304 123.509 120.200 0.008 0.000 2.292 172 E HA 0.267 4.617 4.350 0.001 0.000 0.272 172 E C -0.983 175.640 176.600 0.040 0.000 0.881 172 E CA -0.942 55.486 56.400 0.047 0.000 0.754 172 E CB 1.855 31.622 29.700 0.112 0.000 1.201 172 E HN 0.467 nan 8.360 nan 0.000 0.425 173 K N 0.983 121.394 120.400 0.019 0.000 3.071 173 K HA -0.295 4.025 4.320 0.001 0.000 0.262 173 K C 0.647 177.270 176.600 0.037 0.000 0.977 173 K CA 0.696 56.997 56.287 0.023 0.000 0.721 173 K CB -1.580 30.933 32.500 0.022 0.000 1.293 173 K HN 1.112 nan 8.250 nan 0.000 0.475 174 G N -0.164 108.650 108.800 0.023 0.000 2.168 174 G HA2 -0.313 3.648 3.960 0.001 0.000 0.263 174 G HA3 -0.313 3.648 3.960 0.001 0.000 0.263 174 G C 0.187 175.108 174.900 0.034 0.000 0.977 174 G CA 0.575 45.688 45.100 0.021 0.000 0.659 174 G HN 0.454 nan 8.290 nan 0.000 0.533 175 I N 0.854 121.457 120.570 0.055 0.000 2.339 175 I HA 0.329 4.500 4.170 0.001 0.000 0.290 175 I C 0.428 176.576 176.117 0.050 0.000 0.994 175 I CA -0.692 60.658 61.300 0.084 0.000 1.191 175 I CB 1.421 39.499 38.000 0.130 0.000 1.343 175 I HN -0.072 nan 8.210 nan 0.000 0.458 176 K N 6.647 127.045 120.400 -0.003 0.000 2.174 176 K HA 0.510 4.830 4.320 0.001 0.000 0.275 176 K C -1.167 175.405 176.600 -0.047 0.000 1.015 176 K CA -0.395 55.833 56.287 -0.100 0.000 0.933 176 K CB 1.258 33.695 32.500 -0.106 0.000 1.025 176 K HN 0.498 nan 8.250 nan 0.000 0.463 177 Y N -0.901 119.257 120.300 -0.237 0.000 2.670 177 Y HA 0.527 5.077 4.550 0.000 0.000 0.334 177 Y C -1.395 174.278 175.900 -0.379 0.000 1.185 177 Y CA -1.492 56.419 58.100 -0.314 0.000 1.053 177 Y CB 1.243 39.466 38.460 -0.396 0.000 1.298 177 Y HN 0.481 nan 8.280 nan 0.000 0.459 178 K N 0.664 120.952 120.400 -0.187 0.000 2.508 178 K HA 0.639 4.959 4.320 0.001 0.000 0.260 178 K C -2.159 174.297 176.600 -0.241 0.000 0.949 178 K CA -0.733 55.375 56.287 -0.298 0.000 0.834 178 K CB 2.184 34.588 32.500 -0.160 0.000 1.365 178 K HN 0.489 nan 8.250 nan 0.000 0.437 179 F N 1.498 121.442 119.950 -0.011 0.000 2.411 179 F HA 0.348 4.876 4.527 0.001 0.000 0.355 179 F C 0.220 176.026 175.800 0.011 0.000 1.117 179 F CA -0.343 57.639 58.000 -0.030 0.000 1.139 179 F CB 1.261 40.179 39.000 -0.137 0.000 1.120 179 F HN 0.452 nan 8.300 nan 0.000 0.493 180 E N 1.839 122.162 120.200 0.205 0.000 2.244 180 E HA 0.715 5.066 4.350 0.001 0.000 0.266 180 E C -1.350 175.245 176.600 -0.007 0.000 0.914 180 E CA -1.047 55.382 56.400 0.049 0.000 0.794 180 E CB 2.991 32.699 29.700 0.014 0.000 1.210 180 E HN 0.267 nan 8.360 nan 0.000 0.414 181 V N 2.622 122.407 119.914 -0.215 0.000 2.531 181 V HA 0.345 4.465 4.120 0.001 0.000 0.301 181 V C -1.321 174.525 176.094 -0.414 0.000 1.034 181 V CA -0.852 61.202 62.300 -0.410 0.000 0.865 181 V CB 0.652 32.115 31.823 -0.599 0.000 0.995 181 V HN 0.570 nan 8.190 nan 0.000 0.424 182 Y N 2.104 122.266 120.300 -0.230 0.000 2.487 182 Y HA 0.726 5.276 4.550 0.000 0.000 0.337 182 Y C 0.239 176.127 175.900 -0.021 0.000 1.076 182 Y CA -0.747 57.312 58.100 -0.068 0.000 1.115 182 Y CB 1.914 40.347 38.460 -0.045 0.000 1.235 182 Y HN 0.689 nan 8.280 nan 0.000 0.468 183 E N 2.239 122.595 120.200 0.261 0.000 2.331 183 E HA 0.471 4.821 4.350 0.001 0.000 0.275 183 E C -1.802 174.858 176.600 0.100 0.000 0.895 183 E CA -1.052 55.439 56.400 0.150 0.000 0.753 183 E CB 1.741 31.486 29.700 0.074 0.000 1.216 183 E HN 0.665 nan 8.360 nan 0.000 0.434 184 K N 2.508 122.838 120.400 -0.116 0.000 2.385 184 K HA 0.496 4.816 4.320 0.001 0.000 0.248 184 K C -0.386 176.145 176.600 -0.115 0.000 0.955 184 K CA -0.828 55.294 56.287 -0.275 0.000 0.816 184 K CB 1.591 33.650 32.500 -0.736 0.000 1.250 184 K HN 0.288 nan 8.250 nan 0.000 0.434 185 N N 0.406 119.084 118.700 -0.036 0.000 2.368 185 N HA 0.066 4.807 4.740 0.001 0.000 0.178 185 N C -0.766 174.759 175.510 0.025 0.000 1.076 185 N CA 0.440 53.533 53.050 0.072 0.000 0.889 185 N CB 0.349 38.881 38.487 0.074 0.000 1.040 185 N HN 0.605 nan 8.380 nan 0.000 0.463 186 D N 0.000 120.375 120.400 -0.042 0.000 6.856 186 D HA 0.000 4.640 4.640 0.001 0.000 0.175 186 D CA 0.000 53.975 54.000 -0.041 0.000 0.868 186 D CB 0.000 40.775 40.800 -0.041 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683