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 1bpl_1_A DATA FIRST_RESID 3 DATA SEQUENCE LNGTLMQYFE WYMPNDGQHW KRLQNDSAYL AEHGITAVWI PPAYKGTSQA DATA SEQUENCE DVGYGAYDLY DLGEFHQKGT VRTKYGTKGE LQSAIKSLHS RDINVYGDVV DATA SEQUENCE INHKGGADAT EDVTAVEVDP ADRNRVISGE HLIKAWTHFH FPGRGSTYSD DATA SEQUENCE FKWHWYHFDG TDWDESRKLN RIYKFQGKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.874 176.870 0.007 0.000 1.165 3 L CA 0.000 54.841 54.840 0.002 0.000 0.813 3 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 4 N N 0.887 119.592 118.700 0.009 0.000 2.518 4 N HA 0.407 5.146 4.740 -0.001 0.000 0.266 4 N C -0.101 175.421 175.510 0.020 0.000 1.196 4 N CA 0.628 53.688 53.050 0.016 0.000 0.947 4 N CB 1.507 40.004 38.487 0.016 0.000 1.098 4 N HN 0.884 nan 8.380 nan 0.000 0.450 5 G N 0.215 109.033 108.800 0.030 0.000 2.395 5 G HA2 0.470 4.429 3.960 -0.001 0.000 0.283 5 G HA3 0.470 4.429 3.960 -0.001 0.000 0.283 5 G C -0.633 174.295 174.900 0.047 0.000 1.178 5 G CA -0.209 44.915 45.100 0.039 0.000 0.837 5 G HN 0.391 nan 8.290 nan 0.000 0.518 6 T N 1.678 116.260 114.554 0.046 0.000 2.921 6 T HA 0.417 4.767 4.350 -0.001 0.000 0.297 6 T C -0.910 173.829 174.700 0.066 0.000 1.013 6 T CA -0.427 61.706 62.100 0.056 0.000 0.990 6 T CB 1.780 70.673 68.868 0.043 0.000 1.023 6 T HN 0.454 nan 8.240 nan 0.000 0.447 7 L N 3.085 124.368 121.223 0.100 0.000 2.334 7 L HA 0.871 5.210 4.340 -0.001 0.000 0.272 7 L C -0.802 176.154 176.870 0.142 0.000 1.020 7 L CA -0.829 54.090 54.840 0.131 0.000 0.812 7 L CB 1.592 43.783 42.059 0.219 0.000 1.264 7 L HN 0.820 nan 8.230 nan 0.000 0.439 8 M N 3.673 123.369 119.600 0.160 0.000 2.326 8 M HA 0.364 4.843 4.480 -0.001 0.000 0.292 8 M C -1.317 175.102 176.300 0.198 0.000 1.081 8 M CA -0.474 54.925 55.300 0.166 0.000 0.919 8 M CB 1.714 34.416 32.600 0.170 0.000 1.634 8 M HN 0.751 nan 8.290 nan 0.000 0.451 9 Q N 3.238 123.102 119.800 0.105 0.000 2.323 9 Q HA 0.075 4.414 4.340 -0.001 0.000 0.257 9 Q C -1.561 174.367 176.000 -0.120 0.000 1.022 9 Q CA -0.036 55.696 55.803 -0.119 0.000 0.919 9 Q CB 0.565 29.060 28.738 -0.405 0.000 1.220 9 Q HN 0.798 nan 8.270 nan 0.000 0.427 10 Y N 7.218 127.472 120.300 -0.077 0.000 2.960 10 Y HA 0.218 4.769 4.550 0.002 0.000 0.393 10 Y C -1.387 174.654 175.900 0.235 0.000 1.118 10 Y CA -0.522 57.615 58.100 0.061 0.000 1.850 10 Y CB -0.194 38.320 38.460 0.090 0.000 1.827 10 Y HN 0.551 nan 8.280 nan 0.000 0.463 11 F N -1.101 118.676 119.950 -0.288 0.000 2.769 11 F HA 0.529 5.054 4.527 -0.003 0.000 0.313 11 F C -1.981 173.662 175.800 -0.262 0.000 1.146 11 F CA -1.250 56.557 58.000 -0.320 0.000 0.934 11 F CB 1.136 39.893 39.000 -0.403 0.000 1.283 11 F HN -0.096 nan 8.300 nan 0.000 0.443 12 E N 2.203 122.323 120.200 -0.132 0.000 2.367 12 E HA 0.103 4.452 4.350 -0.001 0.000 0.273 12 E C -0.558 176.080 176.600 0.063 0.000 0.903 12 E CA -0.633 55.695 56.400 -0.121 0.000 0.764 12 E CB 1.948 31.609 29.700 -0.066 0.000 1.252 12 E HN 0.953 nan 8.360 nan 0.000 0.446 13 W N 3.368 124.616 121.300 -0.088 0.000 2.333 13 W HA -0.205 4.455 4.660 -0.000 0.000 0.316 13 W C 0.375 176.715 176.519 -0.299 0.000 1.215 13 W CA 1.441 58.666 57.345 -0.200 0.000 1.278 13 W CB 0.042 29.222 29.460 -0.465 0.000 1.154 13 W HN 0.596 nan 8.180 nan 0.000 0.486 14 Y N 0.154 120.565 120.300 0.186 0.000 2.547 14 Y HA 0.170 4.719 4.550 -0.002 0.000 0.325 14 Y C 1.093 176.976 175.900 -0.028 0.000 1.165 14 Y CA -0.030 58.117 58.100 0.079 0.000 1.300 14 Y CB -1.140 37.393 38.460 0.122 0.000 1.126 14 Y HN -0.351 nan 8.280 nan 0.000 0.513 15 M N 2.644 122.247 119.600 0.004 0.000 2.245 15 M HA 0.142 4.622 4.480 -0.001 0.000 0.330 15 M C -2.061 174.186 176.300 -0.087 0.000 1.098 15 M CA -1.612 53.659 55.300 -0.050 0.000 1.172 15 M CB 0.117 32.641 32.600 -0.126 0.000 1.467 15 M HN -0.036 nan 8.290 nan 0.000 0.454 16 P HA 0.020 nan 4.420 nan 0.000 0.271 16 P C -0.949 176.258 177.300 -0.156 0.000 1.216 16 P CA -0.114 62.933 63.100 -0.089 0.000 0.776 16 P CB 0.242 31.909 31.700 -0.056 0.000 0.881 17 N N 2.445 121.043 118.700 -0.169 0.000 2.968 17 N HA 0.005 4.745 4.740 -0.001 0.000 0.271 17 N C -0.249 175.161 175.510 -0.167 0.000 1.174 17 N CA -0.213 52.701 53.050 -0.227 0.000 1.096 17 N CB -0.682 37.672 38.487 -0.222 0.000 1.403 17 N HN 0.242 nan 8.380 nan 0.000 0.522 18 D N 0.396 120.705 120.400 -0.152 0.000 2.513 18 D HA 0.197 4.836 4.640 -0.001 0.000 0.222 18 D C 1.109 177.347 176.300 -0.103 0.000 1.210 18 D CA -0.123 53.815 54.000 -0.104 0.000 0.825 18 D CB -0.416 40.343 40.800 -0.068 0.000 1.037 18 D HN 0.296 nan 8.370 nan 0.000 0.506 19 G N 0.869 109.576 108.800 -0.155 0.000 2.233 19 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.270 19 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.270 19 G C 0.821 175.670 174.900 -0.085 0.000 1.011 19 G CA 0.500 45.514 45.100 -0.142 0.000 0.762 19 G HN 0.361 nan 8.290 nan 0.000 0.511 20 Q N -1.166 118.597 119.800 -0.060 0.000 2.247 20 Q HA 0.177 4.516 4.340 -0.001 0.000 0.211 20 Q C 1.541 177.563 176.000 0.036 0.000 0.861 20 Q CA 0.388 56.189 55.803 -0.003 0.000 0.949 20 Q CB 0.176 28.917 28.738 0.005 0.000 1.115 20 Q HN 0.747 nan 8.270 nan 0.000 0.507 21 H N -0.099 118.892 119.070 -0.132 0.000 2.353 21 H HA -0.134 4.423 4.556 0.002 0.000 0.300 21 H C 1.357 176.727 175.328 0.069 0.000 1.090 21 H CA 1.968 57.961 56.048 -0.092 0.000 1.327 21 H CB -0.048 29.596 29.762 -0.197 0.000 1.383 21 H HN 0.279 nan 8.280 nan 0.000 0.508 22 W N 0.986 122.309 121.300 0.038 0.000 2.358 22 W HA -0.129 4.529 4.660 -0.004 0.000 0.303 22 W C 2.447 178.910 176.519 -0.093 0.000 1.208 22 W CA 0.522 57.823 57.345 -0.072 0.000 1.274 22 W CB 0.051 29.496 29.460 -0.025 0.000 1.138 22 W HN 0.156 nan 8.180 nan 0.000 0.515 23 K N 0.498 121.002 120.400 0.174 0.000 2.057 23 K HA -0.117 4.202 4.320 -0.001 0.000 0.207 23 K C 1.962 178.589 176.600 0.044 0.000 1.049 23 K CA 1.204 57.541 56.287 0.083 0.000 0.931 23 K CB -0.375 32.162 32.500 0.063 0.000 0.714 23 K HN 0.148 nan 8.250 nan 0.000 0.440 24 R N 0.745 121.271 120.500 0.044 0.000 2.083 24 R HA -0.154 4.185 4.340 -0.001 0.000 0.237 24 R C 2.412 178.732 176.300 0.033 0.000 1.137 24 R CA 1.328 57.458 56.100 0.050 0.000 0.951 24 R CB -0.529 29.823 30.300 0.087 0.000 0.851 24 R HN 0.112 nan 8.270 nan 0.000 0.434 25 L N 1.339 122.539 121.223 -0.038 0.000 2.012 25 L HA -0.229 4.111 4.340 -0.001 0.000 0.210 25 L C 2.408 179.166 176.870 -0.187 0.000 1.073 25 L CA 1.852 56.539 54.840 -0.256 0.000 0.748 25 L CB -0.657 41.212 42.059 -0.317 0.000 0.891 25 L HN 0.195 nan 8.230 nan 0.000 0.431 26 Q N -0.796 118.950 119.800 -0.090 0.000 2.135 26 Q HA -0.240 4.100 4.340 -0.001 0.000 0.204 26 Q C 1.730 177.700 176.000 -0.050 0.000 0.981 26 Q CA 1.971 57.728 55.803 -0.076 0.000 0.856 26 Q CB -0.074 28.640 28.738 -0.039 0.000 0.902 26 Q HN 0.595 nan 8.270 nan 0.000 0.425 27 N N 0.633 119.319 118.700 -0.023 0.000 2.396 27 N HA -0.097 4.643 4.740 -0.001 0.000 0.180 27 N C 0.606 176.122 175.510 0.009 0.000 1.028 27 N CA 1.027 54.075 53.050 -0.003 0.000 0.893 27 N CB -0.095 38.397 38.487 0.008 0.000 0.967 27 N HN 0.249 nan 8.380 nan 0.000 0.440 28 D N -0.483 119.917 120.400 -0.000 0.000 2.340 28 D HA 0.052 4.691 4.640 -0.001 0.000 0.220 28 D C 1.398 177.729 176.300 0.051 0.000 1.039 28 D CA 0.087 54.116 54.000 0.050 0.000 0.866 28 D CB 0.087 40.942 40.800 0.092 0.000 0.913 28 D HN 0.183 nan 8.370 nan 0.000 0.523 29 S N -0.207 115.482 115.700 -0.018 0.000 2.370 29 S HA -0.211 4.258 4.470 -0.001 0.000 0.226 29 S C 2.211 176.826 174.600 0.025 0.000 1.033 29 S CA 1.065 59.249 58.200 -0.027 0.000 1.011 29 S CB -0.419 62.745 63.200 -0.061 0.000 0.852 29 S HN 0.238 nan 8.310 nan 0.000 0.457 30 A N 1.138 123.989 122.820 0.053 0.000 1.877 30 A HA -0.045 4.274 4.320 -0.001 0.000 0.216 30 A C 2.067 179.716 177.584 0.108 0.000 1.186 30 A CA 1.598 53.671 52.037 0.060 0.000 0.620 30 A CB -1.306 17.730 19.000 0.060 0.000 0.822 30 A HN 0.612 nan 8.150 nan 0.000 0.443 31 Y N 0.753 121.085 120.300 0.054 0.000 2.097 31 Y HA -0.225 4.321 4.550 -0.006 0.000 0.282 31 Y C 1.996 178.015 175.900 0.198 0.000 1.152 31 Y CA 2.006 60.193 58.100 0.145 0.000 1.136 31 Y CB -0.405 38.141 38.460 0.143 0.000 0.975 31 Y HN 0.224 nan 8.280 nan 0.000 0.498 32 L N -0.177 121.139 121.223 0.154 0.000 2.012 32 L HA -0.287 4.053 4.340 -0.001 0.000 0.210 32 L C 2.823 179.675 176.870 -0.030 0.000 1.073 32 L CA 1.391 56.255 54.840 0.040 0.000 0.748 32 L CB -1.205 40.885 42.059 0.052 0.000 0.891 32 L HN 0.377 nan 8.230 nan 0.000 0.431 33 A N 0.809 123.611 122.820 -0.029 0.000 1.902 33 A HA -0.237 4.082 4.320 -0.001 0.000 0.217 33 A C 2.204 179.728 177.584 -0.100 0.000 1.181 33 A CA 1.818 53.824 52.037 -0.051 0.000 0.623 33 A CB -0.605 18.373 19.000 -0.037 0.000 0.818 33 A HN 0.655 nan 8.150 nan 0.000 0.443 34 E N -1.278 118.826 120.200 -0.159 0.000 2.268 34 E HA -0.193 4.156 4.350 -0.001 0.000 0.195 34 E C 1.000 177.328 176.600 -0.452 0.000 0.995 34 E CA 1.155 57.385 56.400 -0.285 0.000 0.836 34 E CB -0.442 29.067 29.700 -0.317 0.000 0.763 34 E HN 0.746 nan 8.360 nan 0.000 0.491 35 H N -0.130 118.805 119.070 -0.225 0.000 2.517 35 H HA 0.207 4.762 4.556 -0.002 0.000 0.282 35 H C 1.036 176.285 175.328 -0.131 0.000 1.023 35 H CA 0.570 56.483 56.048 -0.224 0.000 1.169 35 H CB 1.119 30.643 29.762 -0.397 0.000 1.454 35 H HN 0.475 nan 8.280 nan 0.000 0.556 36 G N 1.398 110.171 108.800 -0.045 0.000 2.159 36 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.256 36 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.256 36 G C 0.078 174.976 174.900 -0.003 0.000 0.977 36 G CA -0.085 45.002 45.100 -0.020 0.000 0.652 36 G HN 0.208 nan 8.290 nan 0.000 0.531 37 I N 1.956 122.525 120.570 -0.002 0.000 2.533 37 I HA 0.367 4.536 4.170 -0.001 0.000 0.284 37 I C 1.801 177.911 176.117 -0.012 0.000 1.109 37 I CA 1.201 62.506 61.300 0.008 0.000 1.412 37 I CB 1.523 39.538 38.000 0.024 0.000 1.396 37 I HN 0.285 nan 8.210 nan 0.000 0.543 38 T N 2.160 116.707 114.554 -0.011 0.000 3.001 38 T HA 0.668 5.017 4.350 -0.001 0.000 0.251 38 T C 0.362 175.022 174.700 -0.067 0.000 1.040 38 T CA 0.172 62.257 62.100 -0.024 0.000 0.985 38 T CB 0.266 69.133 68.868 -0.002 0.000 1.011 38 T HN 0.611 nan 8.240 nan 0.000 0.509 39 A N 1.096 123.857 122.820 -0.098 0.000 2.547 39 A HA 0.721 5.041 4.320 -0.001 0.000 0.297 39 A C -1.005 176.473 177.584 -0.178 0.000 1.056 39 A CA -0.701 51.180 52.037 -0.261 0.000 0.688 39 A CB 1.756 20.493 19.000 -0.439 0.000 1.282 39 A HN 0.991 nan 8.150 nan 0.000 0.400 40 V N -1.233 118.550 119.914 -0.218 0.000 2.656 40 V HA 0.869 4.989 4.120 -0.001 0.000 0.307 40 V C -1.005 175.152 176.094 0.105 0.000 1.051 40 V CA -0.711 61.580 62.300 -0.015 0.000 0.893 40 V CB 1.589 33.388 31.823 -0.040 0.000 0.999 40 V HN 1.452 nan 8.190 nan 0.000 0.426 41 W N 8.059 129.437 121.300 0.130 0.000 2.316 41 W HA 0.770 5.429 4.660 -0.002 0.000 0.308 41 W C -0.451 176.239 176.519 0.285 0.000 1.106 41 W CA -2.203 55.289 57.345 0.244 0.000 1.262 41 W CB 0.721 30.372 29.460 0.319 0.000 1.233 41 W HN 0.877 nan 8.180 nan 0.000 0.447 42 I N 6.116 126.922 120.570 0.394 0.000 2.664 42 I HA 0.638 4.807 4.170 -0.001 0.000 0.308 42 I C -1.896 174.207 176.117 -0.024 0.000 0.984 42 I CA -2.670 58.734 61.300 0.173 0.000 1.213 42 I CB 1.321 39.392 38.000 0.118 0.000 1.379 42 I HN 0.218 nan 8.210 nan 0.000 0.501 43 P HA 0.262 nan 4.420 nan 0.000 0.274 43 P C -2.638 174.322 177.300 -0.566 0.000 1.256 43 P CA -1.581 60.858 63.100 -1.101 0.000 0.795 43 P CB -0.596 29.920 31.700 -1.973 0.000 1.038 44 P HA -0.038 nan 4.420 nan 0.000 0.260 44 P C 0.458 177.411 177.300 -0.579 0.000 1.185 44 P CA 0.781 63.461 63.100 -0.700 0.000 0.763 44 P CB -0.206 31.043 31.700 -0.751 0.000 0.776 45 A N 3.851 126.308 122.820 -0.604 0.000 2.178 45 A HA 0.035 4.354 4.320 -0.001 0.000 0.211 45 A C 0.313 177.813 177.584 -0.139 0.000 1.157 45 A CA 0.535 52.490 52.037 -0.136 0.000 0.780 45 A CB -0.811 18.140 19.000 -0.082 0.000 0.828 45 A HN 0.576 nan 8.150 nan 0.000 0.476 46 Y N -1.718 118.619 120.300 0.061 0.000 2.316 46 Y HA 0.629 5.179 4.550 -0.001 0.000 0.324 46 Y C 0.427 176.368 175.900 0.069 0.000 1.267 46 Y CA -2.468 55.661 58.100 0.048 0.000 1.311 46 Y CB 0.278 38.723 38.460 -0.026 0.000 1.267 46 Y HN -0.085 nan 8.280 nan 0.000 0.516 47 K N 1.443 122.014 120.400 0.285 0.000 2.491 47 K HA 0.241 4.560 4.320 -0.001 0.000 0.279 47 K C 0.279 177.045 176.600 0.277 0.000 1.026 47 K CA 0.734 57.172 56.287 0.251 0.000 1.070 47 K CB -0.168 32.532 32.500 0.334 0.000 0.887 47 K HN 0.963 nan 8.250 nan 0.000 0.481 48 G N 1.298 110.189 108.800 0.151 0.000 2.543 48 G HA2 0.104 4.063 3.960 -0.001 0.000 0.267 48 G HA3 0.104 4.063 3.960 -0.001 0.000 0.267 48 G C 0.478 175.439 174.900 0.101 0.000 1.406 48 G CA 0.027 45.206 45.100 0.132 0.000 1.048 48 G HN 0.690 nan 8.290 nan 0.000 0.548 49 T N -2.802 111.776 114.554 0.040 0.000 3.118 49 T HA 0.294 4.643 4.350 -0.001 0.000 0.260 49 T C 0.809 175.433 174.700 -0.128 0.000 1.139 49 T CA 0.902 62.967 62.100 -0.059 0.000 1.085 49 T CB -0.473 68.365 68.868 -0.049 0.000 0.934 49 T HN 1.244 nan 8.240 nan 0.000 0.518 50 S N -1.136 114.501 115.700 -0.105 0.000 2.615 50 S HA 0.317 4.786 4.470 -0.001 0.000 0.268 50 S C 0.487 175.008 174.600 -0.132 0.000 1.146 50 S CA -0.706 57.418 58.200 -0.126 0.000 0.818 50 S CB 1.506 64.633 63.200 -0.121 0.000 1.111 50 S HN 0.080 nan 8.310 nan 0.000 0.465 51 Q N 0.299 120.012 119.800 -0.145 0.000 2.170 51 Q HA -0.063 4.276 4.340 -0.001 0.000 0.203 51 Q C 1.892 177.753 176.000 -0.232 0.000 0.976 51 Q CA 1.780 57.479 55.803 -0.173 0.000 0.858 51 Q CB -0.530 28.113 28.738 -0.157 0.000 0.907 51 Q HN 0.908 nan 8.270 nan 0.000 0.433 52 A N 0.626 123.321 122.820 -0.207 0.000 2.167 52 A HA -0.055 4.265 4.320 -0.001 0.000 0.214 52 A C 0.597 178.014 177.584 -0.278 0.000 1.151 52 A CA 0.205 52.097 52.037 -0.243 0.000 0.735 52 A CB -0.185 18.713 19.000 -0.170 0.000 0.802 52 A HN 0.403 nan 8.150 nan 0.000 0.467 53 D N 0.157 120.421 120.400 -0.227 0.000 2.533 53 D HA 0.009 4.648 4.640 -0.001 0.000 0.236 53 D C 1.180 177.285 176.300 -0.323 0.000 1.137 53 D CA 0.267 54.147 54.000 -0.201 0.000 0.867 53 D CB 1.016 41.748 40.800 -0.113 0.000 1.170 53 D HN 0.018 nan 8.370 nan 0.000 0.474 54 V N 3.579 123.265 119.914 -0.380 0.000 2.720 54 V HA -0.028 4.092 4.120 -0.001 0.000 0.256 54 V C 1.885 177.789 176.094 -0.316 0.000 1.082 54 V CA 1.850 63.867 62.300 -0.472 0.000 1.101 54 V CB -0.374 30.910 31.823 -0.899 0.000 0.693 54 V HN 0.941 nan 8.190 nan 0.000 0.479 55 G N -2.086 106.549 108.800 -0.276 0.000 2.318 55 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.172 55 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.172 55 G C 0.348 175.022 174.900 -0.377 0.000 1.002 55 G CA 0.052 44.942 45.100 -0.350 0.000 0.697 55 G HN 0.422 nan 8.290 nan 0.000 0.483 56 Y N 1.512 121.877 120.300 0.107 0.000 2.466 56 Y HA 0.351 4.900 4.550 -0.001 0.000 0.272 56 Y C 2.490 178.572 175.900 0.304 0.000 1.169 56 Y CA 0.828 59.066 58.100 0.229 0.000 1.285 56 Y CB 0.217 38.847 38.460 0.285 0.000 1.078 56 Y HN 0.254 nan 8.280 nan 0.000 0.523 57 G N 0.621 109.592 108.800 0.284 0.000 2.403 57 G HA2 0.054 4.013 3.960 -0.001 0.000 0.216 57 G HA3 0.054 4.013 3.960 -0.001 0.000 0.216 57 G C 0.822 175.909 174.900 0.311 0.000 1.154 57 G CA 0.289 45.564 45.100 0.291 0.000 0.784 57 G HN 0.398 nan 8.290 nan 0.000 0.538 58 A N -1.323 121.628 122.820 0.218 0.000 1.786 58 A HA -0.199 4.120 4.320 -0.001 0.000 0.237 58 A C 0.508 178.185 177.584 0.155 0.000 1.309 58 A CA 1.182 53.302 52.037 0.139 0.000 0.713 58 A CB -1.861 17.097 19.000 -0.069 0.000 1.194 58 A HN 1.151 nan 8.150 nan 0.000 0.252 59 Y N 1.163 121.542 120.300 0.132 0.000 2.284 59 Y HA 0.419 4.968 4.550 -0.002 0.000 0.293 59 Y C 0.683 176.716 175.900 0.222 0.000 1.140 59 Y CA 1.054 59.309 58.100 0.259 0.000 1.153 59 Y CB 0.608 39.222 38.460 0.258 0.000 1.114 59 Y HN 0.579 nan 8.280 nan 0.000 0.521 60 D N 0.254 120.613 120.400 -0.068 0.000 2.473 60 D HA 0.244 4.883 4.640 -0.001 0.000 0.253 60 D C 0.403 176.607 176.300 -0.160 0.000 1.233 60 D CA -0.158 53.649 54.000 -0.321 0.000 0.908 60 D CB 1.090 41.694 40.800 -0.327 0.000 1.170 60 D HN 0.329 nan 8.370 nan 0.000 0.558 61 L N 2.593 123.593 121.223 -0.373 0.000 2.275 61 L HA -0.093 4.246 4.340 -0.001 0.000 0.215 61 L C 0.981 177.655 176.870 -0.326 0.000 1.119 61 L CA 0.843 55.356 54.840 -0.544 0.000 0.790 61 L CB -0.212 41.384 42.059 -0.771 0.000 0.919 61 L HN 0.501 nan 8.230 nan 0.000 0.443 62 Y N -1.553 118.655 120.300 -0.153 0.000 2.457 62 Y HA 0.091 4.640 4.550 -0.002 0.000 0.263 62 Y C 0.548 176.577 175.900 0.215 0.000 1.164 62 Y CA -0.408 57.692 58.100 0.000 0.000 1.274 62 Y CB 0.205 38.672 38.460 0.012 0.000 1.097 62 Y HN -0.003 nan 8.280 nan 0.000 0.523 63 D N 0.731 121.330 120.400 0.333 0.000 2.477 63 D HA 0.220 4.859 4.640 -0.001 0.000 0.239 63 D C -0.354 176.127 176.300 0.303 0.000 1.102 63 D CA -0.163 54.105 54.000 0.447 0.000 0.901 63 D CB 0.287 41.352 40.800 0.442 0.000 1.026 63 D HN 0.209 nan 8.370 nan 0.000 0.515 64 L N 2.870 124.228 121.223 0.225 0.000 2.939 64 L HA 0.371 4.711 4.340 -0.001 0.000 0.239 64 L C 1.261 178.214 176.870 0.138 0.000 1.325 64 L CA -0.311 54.622 54.840 0.154 0.000 1.170 64 L CB -0.285 41.815 42.059 0.069 0.000 1.538 64 L HN 0.627 nan 8.230 nan 0.000 0.452 65 G N 0.805 109.695 108.800 0.151 0.000 2.291 65 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.271 65 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.271 65 G C 0.366 175.289 174.900 0.039 0.000 1.099 65 G CA 0.522 45.690 45.100 0.112 0.000 0.919 65 G HN 0.624 nan 8.290 nan 0.000 0.496 66 E N -1.458 118.731 120.200 -0.018 0.000 2.414 66 E HA 0.376 4.726 4.350 -0.001 0.000 0.208 66 E C 0.257 176.623 176.600 -0.390 0.000 0.820 66 E CA -0.228 56.004 56.400 -0.279 0.000 1.143 66 E CB 0.497 29.882 29.700 -0.524 0.000 1.150 66 E HN 0.389 nan 8.360 nan 0.000 0.540 67 F N 0.098 120.140 119.950 0.152 0.000 2.523 67 F HA 0.339 4.867 4.527 0.001 0.000 0.329 67 F C 0.015 175.915 175.800 0.168 0.000 1.061 67 F CA -1.033 57.064 58.000 0.161 0.000 0.967 67 F CB 0.984 40.087 39.000 0.172 0.000 1.218 67 F HN -0.028 nan 8.300 nan 0.000 0.480 68 H N 1.940 121.180 119.070 0.283 0.000 3.004 68 H HA 0.331 4.887 4.556 -0.002 0.000 0.267 68 H C -0.982 174.457 175.328 0.184 0.000 1.165 68 H CA 0.146 56.301 56.048 0.178 0.000 1.450 68 H CB 0.026 29.863 29.762 0.125 0.000 1.488 68 H HN 0.503 nan 8.280 nan 0.000 0.478 69 Q N 3.244 123.095 119.800 0.086 0.000 2.416 69 Q HA 0.240 4.579 4.340 -0.001 0.000 0.281 69 Q C -0.238 175.721 176.000 -0.068 0.000 1.067 69 Q CA -1.373 54.502 55.803 0.121 0.000 0.809 69 Q CB 2.088 31.017 28.738 0.319 0.000 1.418 69 Q HN 0.519 nan 8.270 nan 0.000 0.411 70 K N -0.225 120.093 120.400 -0.137 0.000 3.088 70 K HA -0.227 4.093 4.320 -0.001 0.000 0.273 70 K C 0.482 176.979 176.600 -0.170 0.000 1.111 70 K CA 1.133 57.301 56.287 -0.197 0.000 0.803 70 K CB -2.075 30.296 32.500 -0.217 0.000 1.226 70 K HN 1.220 nan 8.250 nan 0.000 0.485 71 G N -0.983 107.713 108.800 -0.174 0.000 2.160 71 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.251 71 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.251 71 G C 0.084 174.768 174.900 -0.360 0.000 1.008 71 G CA 1.228 46.224 45.100 -0.173 0.000 0.724 71 G HN 0.863 nan 8.290 nan 0.000 0.514 72 T N -2.773 111.436 114.554 -0.575 0.000 2.886 72 T HA 0.481 4.830 4.350 -0.001 0.000 0.330 72 T C 0.968 175.470 174.700 -0.330 0.000 1.488 72 T CA 0.395 62.262 62.100 -0.388 0.000 1.054 72 T CB 1.612 70.367 68.868 -0.189 0.000 1.348 72 T HN 0.468 nan 8.240 nan 0.000 0.489 73 V N 2.767 122.596 119.914 -0.142 0.000 2.341 73 V HA 0.201 4.320 4.120 -0.001 0.000 0.240 73 V C 1.465 177.561 176.094 0.002 0.000 1.035 73 V CA 1.261 63.552 62.300 -0.015 0.000 1.033 73 V CB -0.458 31.396 31.823 0.051 0.000 0.678 73 V HN 0.860 nan 8.190 nan 0.000 0.464 74 R N 1.509 122.003 120.500 -0.010 0.000 2.615 74 R HA 0.310 4.649 4.340 -0.001 0.000 0.270 74 R C 0.373 176.654 176.300 -0.032 0.000 1.081 74 R CA 0.246 56.349 56.100 0.004 0.000 1.154 74 R CB 0.196 30.491 30.300 -0.008 0.000 1.063 74 R HN 0.385 nan 8.270 nan 0.000 0.519 75 T N -1.553 112.990 114.554 -0.018 0.000 2.833 75 T HA 0.105 4.454 4.350 -0.001 0.000 0.292 75 T C 1.084 175.623 174.700 -0.268 0.000 1.031 75 T CA -0.456 61.587 62.100 -0.095 0.000 0.937 75 T CB 0.623 69.492 68.868 0.002 0.000 1.256 75 T HN 0.789 nan 8.240 nan 0.000 0.551 76 K N -0.587 119.510 120.400 -0.505 0.000 2.103 76 K HA -0.159 4.160 4.320 -0.001 0.000 0.207 76 K C 1.746 177.863 176.600 -0.804 0.000 1.048 76 K CA 1.482 57.333 56.287 -0.726 0.000 0.930 76 K CB -0.418 31.436 32.500 -1.077 0.000 0.716 76 K HN 0.691 nan 8.250 nan 0.000 0.444 77 Y N -0.462 119.531 120.300 -0.513 0.000 2.420 77 Y HA 0.241 4.790 4.550 -0.002 0.000 0.292 77 Y C 1.365 176.750 175.900 -0.859 0.000 1.119 77 Y CA 0.520 58.101 58.100 -0.866 0.000 1.229 77 Y CB 0.390 37.872 38.460 -1.629 0.000 1.026 77 Y HN 0.308 nan 8.280 nan 0.000 0.554 78 G N -0.774 107.821 108.800 -0.341 0.000 2.339 78 G HA2 0.250 4.209 3.960 -0.001 0.000 0.275 78 G HA3 0.250 4.209 3.960 -0.001 0.000 0.275 78 G C -0.808 174.236 174.900 0.241 0.000 1.323 78 G CA -0.562 44.534 45.100 -0.006 0.000 0.927 78 G HN 0.173 nan 8.290 nan 0.000 0.486 79 T N -1.683 113.043 114.554 0.287 0.000 2.912 79 T HA 0.575 4.924 4.350 -0.001 0.000 0.280 79 T C 1.343 176.157 174.700 0.190 0.000 0.989 79 T CA 0.407 62.622 62.100 0.192 0.000 0.995 79 T CB 2.066 70.991 68.868 0.095 0.000 1.077 79 T HN 0.785 nan 8.240 nan 0.000 0.531 80 K N 0.359 120.803 120.400 0.073 0.000 2.103 80 K HA -0.059 4.260 4.320 -0.001 0.000 0.207 80 K C 2.310 178.876 176.600 -0.057 0.000 1.048 80 K CA 1.606 57.885 56.287 -0.014 0.000 0.930 80 K CB -1.055 31.425 32.500 -0.033 0.000 0.716 80 K HN 0.794 nan 8.250 nan 0.000 0.444 81 G N 0.751 109.540 108.800 -0.018 0.000 2.418 81 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.217 81 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.217 81 G C 1.137 176.018 174.900 -0.032 0.000 1.158 81 G CA 0.889 45.974 45.100 -0.026 0.000 0.771 81 G HN 0.409 nan 8.290 nan 0.000 0.545 82 E N -0.377 119.840 120.200 0.029 0.000 2.077 82 E HA -0.089 4.261 4.350 -0.001 0.000 0.193 82 E C 2.344 178.902 176.600 -0.070 0.000 0.989 82 E CA 0.673 57.114 56.400 0.068 0.000 0.800 82 E CB -0.171 29.671 29.700 0.236 0.000 0.746 82 E HN 0.326 nan 8.360 nan 0.000 0.452 83 L N 1.347 122.383 121.223 -0.311 0.000 2.017 83 L HA -0.242 4.098 4.340 -0.001 0.000 0.208 83 L C 2.010 178.600 176.870 -0.467 0.000 1.073 83 L CA 1.858 56.201 54.840 -0.828 0.000 0.745 83 L CB -0.414 41.014 42.059 -1.052 0.000 0.894 83 L HN 0.085 nan 8.230 nan 0.000 0.432 84 Q N -1.208 118.421 119.800 -0.286 0.000 2.084 84 Q HA -0.172 4.168 4.340 -0.001 0.000 0.202 84 Q C 2.272 178.173 176.000 -0.165 0.000 0.978 84 Q CA 1.799 57.481 55.803 -0.201 0.000 0.844 84 Q CB -0.200 28.461 28.738 -0.129 0.000 0.898 84 Q HN 0.518 nan 8.270 nan 0.000 0.426 85 S N 0.498 116.122 115.700 -0.127 0.000 2.382 85 S HA -0.145 4.324 4.470 -0.001 0.000 0.228 85 S C 2.010 176.538 174.600 -0.120 0.000 1.027 85 S CA 0.949 59.093 58.200 -0.092 0.000 0.991 85 S CB -0.219 62.951 63.200 -0.050 0.000 0.823 85 S HN 0.500 nan 8.310 nan 0.000 0.469 86 A N 1.446 124.174 122.820 -0.153 0.000 1.877 86 A HA -0.044 4.275 4.320 -0.001 0.000 0.216 86 A C 2.042 179.477 177.584 -0.247 0.000 1.186 86 A CA 1.241 53.173 52.037 -0.175 0.000 0.620 86 A CB -0.719 18.176 19.000 -0.174 0.000 0.822 86 A HN 0.491 nan 8.150 nan 0.000 0.443 87 I N -0.540 119.839 120.570 -0.318 0.000 2.286 87 I HA -0.257 3.912 4.170 -0.001 0.000 0.248 87 I C 2.541 178.395 176.117 -0.438 0.000 1.115 87 I CA 1.766 62.808 61.300 -0.430 0.000 1.392 87 I CB -0.193 37.549 38.000 -0.429 0.000 1.065 87 I HN 0.397 nan 8.210 nan 0.000 0.418 88 K N 0.727 120.988 120.400 -0.232 0.000 2.057 88 K HA -0.148 4.171 4.320 -0.001 0.000 0.206 88 K C 2.261 178.809 176.600 -0.087 0.000 1.050 88 K CA 1.601 57.825 56.287 -0.106 0.000 0.935 88 K CB 0.052 32.519 32.500 -0.056 0.000 0.715 88 K HN 0.147 nan 8.250 nan 0.000 0.439 89 S N 1.439 117.073 115.700 -0.110 0.000 2.356 89 S HA -0.117 4.352 4.470 -0.001 0.000 0.223 89 S C 1.884 176.429 174.600 -0.092 0.000 1.032 89 S CA 1.295 59.445 58.200 -0.083 0.000 1.005 89 S CB -0.268 62.880 63.200 -0.086 0.000 0.867 89 S HN 0.250 nan 8.310 nan 0.000 0.449 90 L N 0.502 121.628 121.223 -0.162 0.000 2.012 90 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 90 L C 2.359 179.190 176.870 -0.065 0.000 1.073 90 L CA 1.633 56.377 54.840 -0.160 0.000 0.748 90 L CB -0.795 41.107 42.059 -0.262 0.000 0.891 90 L HN 0.436 nan 8.230 nan 0.000 0.431 91 H N -0.819 118.205 119.070 -0.078 0.000 2.387 91 H HA -0.149 4.405 4.556 -0.004 0.000 0.299 91 H C 2.559 177.857 175.328 -0.050 0.000 1.090 91 H CA 1.189 57.200 56.048 -0.062 0.000 1.332 91 H CB 0.098 29.825 29.762 -0.059 0.000 1.386 91 H HN 0.417 nan 8.280 nan 0.000 0.516 92 S N 0.942 116.685 115.700 0.071 0.000 2.442 92 S HA -0.109 4.360 4.470 -0.001 0.000 0.236 92 S C 1.716 176.323 174.600 0.011 0.000 1.007 92 S CA 0.810 59.027 58.200 0.028 0.000 0.965 92 S CB -0.011 63.193 63.200 0.007 0.000 0.773 92 S HN 0.369 nan 8.310 nan 0.000 0.504 93 R N 0.563 121.067 120.500 0.006 0.000 2.427 93 R HA 0.218 4.557 4.340 -0.001 0.000 0.262 93 R C -0.456 175.842 176.300 -0.003 0.000 0.943 93 R CA 0.327 56.423 56.100 -0.007 0.000 1.081 93 R CB 0.132 30.421 30.300 -0.020 0.000 1.166 93 R HN 0.222 nan 8.270 nan 0.000 0.534 94 D N 0.489 120.897 120.400 0.015 0.000 3.041 94 D HA -0.176 4.464 4.640 -0.001 0.000 0.220 94 D C -0.455 175.852 176.300 0.012 0.000 1.157 94 D CA 1.070 55.078 54.000 0.013 0.000 0.876 94 D CB -1.136 39.661 40.800 -0.003 0.000 1.107 94 D HN 0.315 nan 8.370 nan 0.000 0.422 95 I N 0.971 121.549 120.570 0.013 0.000 2.353 95 I HA 0.158 4.327 4.170 -0.001 0.000 0.293 95 I C 1.023 177.140 176.117 0.001 0.000 0.992 95 I CA -0.365 60.920 61.300 -0.025 0.000 1.268 95 I CB 1.063 39.022 38.000 -0.067 0.000 1.387 95 I HN -0.153 nan 8.210 nan 0.000 0.478 96 N N 3.943 122.604 118.700 -0.066 0.000 2.493 96 N HA 0.479 5.219 4.740 -0.001 0.000 0.275 96 N C -1.202 174.169 175.510 -0.232 0.000 1.186 96 N CA -0.609 52.394 53.050 -0.078 0.000 0.978 96 N CB 1.754 40.171 38.487 -0.118 0.000 1.184 96 N HN 0.192 nan 8.380 nan 0.000 0.487 97 V N 2.521 122.361 119.914 -0.123 0.000 2.487 97 V HA 0.295 4.414 4.120 -0.001 0.000 0.298 97 V C -1.251 174.888 176.094 0.074 0.000 1.028 97 V CA -0.701 61.525 62.300 -0.125 0.000 0.860 97 V CB 0.718 32.454 31.823 -0.145 0.000 0.991 97 V HN 0.529 nan 8.190 nan 0.000 0.427 98 Y N 2.581 122.941 120.300 0.101 0.000 2.334 98 Y HA 0.687 5.238 4.550 0.002 0.000 0.336 98 Y C 0.840 176.825 175.900 0.142 0.000 0.960 98 Y CA -1.289 56.873 58.100 0.103 0.000 1.164 98 Y CB 1.700 40.232 38.460 0.120 0.000 1.155 98 Y HN 0.733 nan 8.280 nan 0.000 0.478 99 G N 2.135 111.071 108.800 0.228 0.000 2.444 99 G HA2 0.169 4.128 3.960 -0.001 0.000 0.268 99 G HA3 0.169 4.128 3.960 -0.001 0.000 0.268 99 G C -0.616 174.380 174.900 0.159 0.000 1.203 99 G CA -0.405 44.791 45.100 0.160 0.000 0.835 99 G HN 0.489 nan 8.290 nan 0.000 0.543 100 D N 0.137 120.654 120.400 0.194 0.000 2.255 100 D HA 0.325 4.965 4.640 -0.001 0.000 0.249 100 D C -0.413 176.004 176.300 0.196 0.000 1.078 100 D CA -0.116 54.001 54.000 0.195 0.000 0.896 100 D CB 1.801 42.795 40.800 0.323 0.000 1.194 100 D HN 0.003 nan 8.370 nan 0.000 0.429 101 V N 4.176 124.181 119.914 0.151 0.000 2.326 101 V HA 0.186 4.306 4.120 -0.001 0.000 0.281 101 V C 0.067 176.238 176.094 0.127 0.000 1.015 101 V CA -0.806 61.568 62.300 0.124 0.000 0.823 101 V CB 1.589 33.421 31.823 0.015 0.000 1.009 101 V HN 0.323 nan 8.190 nan 0.000 0.436 102 V N 7.364 127.365 119.914 0.146 0.000 2.288 102 V HA 0.355 4.474 4.120 -0.001 0.000 0.266 102 V C 0.624 176.646 176.094 -0.120 0.000 1.048 102 V CA 0.014 62.366 62.300 0.087 0.000 0.842 102 V CB 0.738 32.667 31.823 0.177 0.000 1.064 102 V HN 0.879 nan 8.190 nan 0.000 0.472 103 I N 0.309 120.829 120.570 -0.084 0.000 3.966 103 I HA 0.361 4.530 4.170 -0.001 0.000 0.324 103 I C 1.233 177.319 176.117 -0.052 0.000 1.517 103 I CA 0.167 61.392 61.300 -0.126 0.000 1.117 103 I CB 0.038 37.976 38.000 -0.104 0.000 1.190 103 I HN 0.452 nan 8.210 nan 0.000 0.466 104 N N 1.620 120.319 118.700 -0.002 0.000 2.376 104 N HA -0.067 4.673 4.740 -0.001 0.000 0.177 104 N C 0.236 175.853 175.510 0.178 0.000 1.024 104 N CA 0.674 53.797 53.050 0.121 0.000 0.893 104 N CB 0.341 38.959 38.487 0.219 0.000 0.980 104 N HN 0.687 nan 8.380 nan 0.000 0.439 105 H N -1.971 117.137 119.070 0.064 0.000 2.905 105 H HA 0.450 5.005 4.556 -0.001 0.000 0.280 105 H C -1.383 173.928 175.328 -0.029 0.000 1.445 105 H CA -0.766 55.318 56.048 0.059 0.000 1.165 105 H CB 0.893 30.694 29.762 0.066 0.000 1.857 105 H HN -0.221 nan 8.280 nan 0.000 0.567 106 K N 0.028 120.416 120.400 -0.021 0.000 2.422 106 K HA 0.579 4.898 4.320 -0.001 0.000 0.251 106 K C -0.741 176.046 176.600 0.312 0.000 0.933 106 K CA -0.745 55.457 56.287 -0.142 0.000 0.798 106 K CB 3.046 35.134 32.500 -0.686 0.000 1.238 106 K HN 0.830 nan 8.250 nan 0.000 0.428 107 G N -0.979 108.078 108.800 0.428 0.000 2.563 107 G HA2 0.551 4.510 3.960 -0.001 0.000 0.302 107 G HA3 0.551 4.510 3.960 -0.001 0.000 0.302 107 G C 0.107 175.270 174.900 0.438 0.000 1.301 107 G CA -0.408 44.942 45.100 0.416 0.000 0.965 107 G HN 0.726 nan 8.290 nan 0.000 0.480 108 G N -0.855 108.032 108.800 0.146 0.000 2.248 108 G HA2 0.241 4.200 3.960 -0.001 0.000 0.252 108 G HA3 0.241 4.200 3.960 -0.001 0.000 0.252 108 G C 0.608 175.373 174.900 -0.226 0.000 1.085 108 G CA 0.307 45.364 45.100 -0.071 0.000 0.845 108 G HN 1.994 nan 8.290 nan 0.000 0.494 109 A N -0.177 122.389 122.820 -0.422 0.000 2.531 109 A HA 0.450 4.769 4.320 -0.001 0.000 0.236 109 A C 1.405 178.788 177.584 -0.335 0.000 1.062 109 A CA 0.846 52.319 52.037 -0.940 0.000 0.760 109 A CB 0.322 19.112 19.000 -0.349 0.000 0.995 109 A HN 0.374 nan 8.150 nan 0.000 0.501 110 D N 0.615 120.749 120.400 -0.443 0.000 2.218 110 D HA 0.145 4.784 4.640 -0.001 0.000 0.204 110 D C 0.777 177.109 176.300 0.053 0.000 0.976 110 D CA 1.991 55.836 54.000 -0.258 0.000 0.853 110 D CB 0.103 40.501 40.800 -0.669 0.000 0.939 110 D HN 0.759 nan 8.370 nan 0.000 0.481 111 A N -0.223 122.675 122.820 0.131 0.000 2.586 111 A HA 0.483 4.802 4.320 -0.001 0.000 0.290 111 A C -0.233 177.317 177.584 -0.056 0.000 1.086 111 A CA -0.600 51.510 52.037 0.123 0.000 0.665 111 A CB 1.158 20.248 19.000 0.149 0.000 1.279 111 A HN 0.025 nan 8.150 nan 0.000 0.423 112 T N -1.148 113.151 114.554 -0.426 0.000 2.881 112 T HA 0.763 5.113 4.350 -0.001 0.000 0.278 112 T C -0.319 174.282 174.700 -0.165 0.000 0.982 112 T CA -0.378 61.431 62.100 -0.486 0.000 0.989 112 T CB 1.177 69.587 68.868 -0.764 0.000 1.058 112 T HN 0.625 nan 8.240 nan 0.000 0.529 113 E N 0.310 120.422 120.200 -0.146 0.000 2.331 113 E HA 0.279 4.628 4.350 -0.001 0.000 0.275 113 E C -1.527 174.943 176.600 -0.217 0.000 0.895 113 E CA -0.985 55.363 56.400 -0.088 0.000 0.753 113 E CB 1.577 31.320 29.700 0.071 0.000 1.216 113 E HN 0.621 nan 8.360 nan 0.000 0.434 114 D N 2.086 122.355 120.400 -0.219 0.000 2.358 114 D HA 0.196 4.835 4.640 -0.001 0.000 0.258 114 D C -0.519 175.502 176.300 -0.465 0.000 1.223 114 D CA 0.245 54.073 54.000 -0.287 0.000 0.886 114 D CB 1.025 41.701 40.800 -0.207 0.000 1.120 114 D HN -0.009 nan 8.370 nan 0.000 0.482 115 V N 1.956 121.526 119.914 -0.572 0.000 2.914 115 V HA 0.372 4.491 4.120 -0.001 0.000 0.314 115 V C 0.464 176.195 176.094 -0.605 0.000 1.084 115 V CA -0.867 60.913 62.300 -0.866 0.000 0.963 115 V CB 2.434 33.568 31.823 -1.147 0.000 1.025 115 V HN 0.393 nan 8.190 nan 0.000 0.432 116 T N 3.242 117.450 114.554 -0.577 0.000 2.771 116 T HA 0.726 5.075 4.350 -0.001 0.000 0.291 116 T C -0.048 174.528 174.700 -0.206 0.000 0.954 116 T CA 0.087 61.986 62.100 -0.335 0.000 1.045 116 T CB 1.087 69.812 68.868 -0.238 0.000 0.917 116 T HN 1.070 nan 8.240 nan 0.000 0.484 117 A N 2.730 125.422 122.820 -0.213 0.000 2.566 117 A HA 0.889 5.208 4.320 -0.001 0.000 0.292 117 A C -0.549 177.007 177.584 -0.047 0.000 1.112 117 A CA -0.819 51.199 52.037 -0.032 0.000 0.707 117 A CB 1.392 20.436 19.000 0.073 0.000 1.302 117 A HN 0.862 nan 8.150 nan 0.000 0.409 118 V N -1.586 118.408 119.914 0.134 0.000 2.960 118 V HA 0.767 4.886 4.120 -0.001 0.000 0.315 118 V C -0.509 175.717 176.094 0.220 0.000 1.087 118 V CA -0.790 61.621 62.300 0.184 0.000 0.982 118 V CB 1.572 33.475 31.823 0.134 0.000 1.039 118 V HN 0.901 nan 8.190 nan 0.000 0.437 119 E N 1.201 121.519 120.200 0.197 0.000 2.242 119 E HA 0.646 4.995 4.350 -0.001 0.000 0.275 119 E C -0.632 175.984 176.600 0.026 0.000 1.002 119 E CA -0.741 55.697 56.400 0.064 0.000 0.841 119 E CB 2.203 31.931 29.700 0.046 0.000 1.109 119 E HN 0.884 nan 8.360 nan 0.000 0.394 120 V N -0.997 118.902 119.914 -0.025 0.000 3.019 120 V HA 0.394 4.513 4.120 -0.001 0.000 0.317 120 V C -0.159 175.920 176.094 -0.024 0.000 1.094 120 V CA -1.172 61.123 62.300 -0.009 0.000 1.000 120 V CB 1.868 33.691 31.823 -0.001 0.000 1.060 120 V HN 0.532 nan 8.190 nan 0.000 0.443 121 D N 3.467 123.862 120.400 -0.009 0.000 2.417 121 D HA 0.244 4.883 4.640 -0.001 0.000 0.250 121 D C -1.298 174.993 176.300 -0.014 0.000 1.166 121 D CA -1.750 52.245 54.000 -0.010 0.000 0.881 121 D CB 1.815 42.615 40.800 -0.000 0.000 1.164 121 D HN 0.480 nan 8.370 nan 0.000 0.467 122 P HA -0.119 nan 4.420 nan 0.000 0.222 122 P C 0.675 177.970 177.300 -0.007 0.000 1.147 122 P CA 0.839 63.930 63.100 -0.016 0.000 0.790 122 P CB 0.328 32.019 31.700 -0.016 0.000 0.780 123 A N 0.003 122.821 122.820 -0.004 0.000 1.861 123 A HA -0.040 4.280 4.320 -0.001 0.000 0.212 123 A C 1.447 179.032 177.584 0.002 0.000 1.199 123 A CA 1.104 53.140 52.037 -0.001 0.000 0.613 123 A CB -0.889 18.112 19.000 0.000 0.000 0.846 123 A HN 0.054 nan 8.150 nan 0.000 0.446 124 D N 0.264 120.666 120.400 0.003 0.000 2.505 124 D HA 0.218 4.858 4.640 -0.001 0.000 0.242 124 D C -0.350 175.954 176.300 0.007 0.000 1.136 124 D CA -0.376 53.628 54.000 0.006 0.000 0.954 124 D CB -0.207 40.598 40.800 0.008 0.000 1.002 124 D HN 0.150 nan 8.370 nan 0.000 0.512 125 R N 2.686 123.190 120.500 0.006 0.000 3.955 125 R HA 0.091 4.430 4.340 -0.001 0.000 0.170 125 R C 0.122 176.431 176.300 0.015 0.000 1.821 125 R CA 0.329 56.432 56.100 0.007 0.000 1.329 125 R CB -0.094 30.209 30.300 0.006 0.000 1.345 125 R HN 0.414 nan 8.270 nan 0.000 0.763 126 N N -0.893 117.818 118.700 0.017 0.000 2.378 126 N HA -0.035 4.704 4.740 -0.001 0.000 0.317 126 N C -0.349 175.176 175.510 0.026 0.000 0.705 126 N CA -0.504 52.561 53.050 0.025 0.000 0.671 126 N CB 0.285 38.786 38.487 0.024 0.000 2.307 126 N HN 0.092 nan 8.380 nan 0.000 1.211 127 R N 2.510 123.022 120.500 0.020 0.000 2.446 127 R HA 0.173 4.512 4.340 -0.001 0.000 0.325 127 R C -0.854 175.459 176.300 0.022 0.000 0.997 127 R CA 0.117 56.229 56.100 0.020 0.000 1.010 127 R CB 0.124 30.433 30.300 0.015 0.000 0.946 127 R HN -0.118 nan 8.270 nan 0.000 0.422 128 V N 8.025 127.958 119.914 0.031 0.000 2.455 128 V HA 0.059 4.178 4.120 -0.001 0.000 0.273 128 V C 1.166 177.282 176.094 0.035 0.000 1.045 128 V CA 0.015 62.339 62.300 0.039 0.000 0.976 128 V CB 0.977 32.831 31.823 0.052 0.000 0.993 128 V HN 0.772 nan 8.190 nan 0.000 0.475 129 I N 2.351 122.942 120.570 0.034 0.000 3.877 129 I HA 0.528 4.697 4.170 -0.001 0.000 0.332 129 I C 0.351 176.490 176.117 0.038 0.000 1.525 129 I CA -0.055 61.262 61.300 0.027 0.000 1.146 129 I CB 0.360 38.368 38.000 0.012 0.000 1.137 129 I HN 0.579 nan 8.210 nan 0.000 0.424 130 S N -0.307 115.432 115.700 0.065 0.000 2.567 130 S HA 0.746 5.215 4.470 -0.001 0.000 0.270 130 S C -0.291 174.376 174.600 0.113 0.000 1.152 130 S CA -0.259 57.992 58.200 0.085 0.000 0.835 130 S CB 1.241 64.521 63.200 0.133 0.000 1.115 130 S HN 0.316 nan 8.310 nan 0.000 0.459 131 G N 0.371 109.237 108.800 0.109 0.000 2.477 131 G HA2 0.531 4.490 3.960 -0.001 0.000 0.304 131 G HA3 0.531 4.490 3.960 -0.001 0.000 0.304 131 G C -0.570 174.456 174.900 0.210 0.000 1.175 131 G CA -0.785 44.384 45.100 0.115 0.000 0.907 131 G HN 0.852 nan 8.290 nan 0.000 0.509 132 E N 0.965 121.256 120.200 0.151 0.000 2.481 132 E HA 0.139 4.489 4.350 -0.001 0.000 0.263 132 E C -0.159 176.556 176.600 0.191 0.000 0.992 132 E CA 0.681 57.157 56.400 0.128 0.000 0.938 132 E CB 0.269 30.000 29.700 0.051 0.000 0.933 132 E HN 0.697 nan 8.360 nan 0.000 0.453 133 H N 0.238 119.305 119.070 -0.005 0.000 3.068 133 H HA 0.203 4.759 4.556 -0.001 0.000 0.342 133 H C -1.169 174.107 175.328 -0.087 0.000 1.284 133 H CA -1.074 54.952 56.048 -0.037 0.000 1.181 133 H CB 0.236 29.987 29.762 -0.019 0.000 1.898 133 H HN 0.219 nan 8.280 nan 0.000 0.540 134 L N 3.197 124.382 121.223 -0.064 0.000 2.416 134 L HA 0.294 4.633 4.340 -0.001 0.000 0.272 134 L C 0.944 177.700 176.870 -0.190 0.000 1.161 134 L CA 0.132 54.868 54.840 -0.173 0.000 0.845 134 L CB -0.118 41.864 42.059 -0.127 0.000 1.119 134 L HN 0.702 nan 8.230 nan 0.000 0.464 135 I N 0.300 120.687 120.570 -0.305 0.000 3.174 135 I HA 0.529 4.698 4.170 -0.001 0.000 0.313 135 I C -0.763 175.167 176.117 -0.312 0.000 1.155 135 I CA -1.170 59.935 61.300 -0.325 0.000 0.977 135 I CB 2.613 40.289 38.000 -0.540 0.000 1.248 135 I HN 0.375 nan 8.210 nan 0.000 0.453 136 K N 2.391 122.621 120.400 -0.284 0.000 2.339 136 K HA 0.767 5.086 4.320 -0.001 0.000 0.264 136 K C -1.007 175.436 176.600 -0.262 0.000 0.986 136 K CA -0.612 55.509 56.287 -0.277 0.000 0.866 136 K CB 1.992 34.340 32.500 -0.255 0.000 1.103 136 K HN 0.781 nan 8.250 nan 0.000 0.441 137 A N 2.720 125.397 122.820 -0.239 0.000 2.350 137 A HA 0.425 4.745 4.320 -0.001 0.000 0.324 137 A C -1.373 176.164 177.584 -0.078 0.000 1.118 137 A CA -0.758 51.245 52.037 -0.057 0.000 0.783 137 A CB 0.403 19.442 19.000 0.065 0.000 1.236 137 A HN 0.804 nan 8.150 nan 0.000 0.457 138 W N 2.318 123.720 121.300 0.170 0.000 2.110 138 W HA 0.313 4.972 4.660 -0.001 0.000 0.450 138 W C 0.965 177.576 176.519 0.154 0.000 0.893 138 W CA 0.568 57.983 57.345 0.116 0.000 1.688 138 W CB 0.343 29.850 29.460 0.079 0.000 1.779 138 W HN 0.796 nan 8.180 nan 0.000 0.300 139 T N -3.517 111.244 114.554 0.345 0.000 3.003 139 T HA 0.004 4.353 4.350 -0.001 0.000 0.261 139 T C 0.127 175.239 174.700 0.685 0.000 1.003 139 T CA -0.108 62.308 62.100 0.527 0.000 0.917 139 T CB -0.204 68.992 68.868 0.546 0.000 1.084 139 T HN 0.087 nan 8.240 nan 0.000 0.522 140 H N 0.859 120.096 119.070 0.279 0.000 2.652 140 H HA 0.544 5.099 4.556 -0.001 0.000 0.298 140 H C -1.655 173.679 175.328 0.010 0.000 1.076 140 H CA -2.086 54.073 56.048 0.185 0.000 1.360 140 H CB -0.254 29.594 29.762 0.143 0.000 1.421 140 H HN 0.191 nan 8.280 nan 0.000 0.464 141 F N 5.643 125.665 119.950 0.121 0.000 2.445 141 F HA 0.202 4.728 4.527 -0.002 0.000 0.348 141 F C 1.013 176.350 175.800 -0.772 0.000 1.125 141 F CA -0.511 57.245 58.000 -0.406 0.000 0.983 141 F CB 0.985 39.823 39.000 -0.271 0.000 1.198 141 F HN 0.746 nan 8.300 nan 0.000 0.436 142 H N 1.501 120.124 119.070 -0.744 0.000 3.170 142 H HA 0.202 4.757 4.556 -0.001 0.000 0.264 142 H C -0.162 174.964 175.328 -0.336 0.000 1.113 142 H CA -0.442 55.307 56.048 -0.499 0.000 1.194 142 H CB 0.118 29.726 29.762 -0.256 0.000 1.553 142 H HN 0.449 nan 8.280 nan 0.000 0.538 143 F N 2.145 122.102 119.950 0.011 0.000 2.572 143 F HA -0.123 4.404 4.527 -0.000 0.000 0.282 143 F C -1.680 174.194 175.800 0.124 0.000 1.047 143 F CA 0.165 58.225 58.000 0.100 0.000 1.022 143 F CB -1.386 37.636 39.000 0.036 0.000 1.226 143 F HN 0.226 nan 8.300 nan 0.000 0.827 144 P HA -0.163 nan 4.420 nan 0.000 0.218 144 P C 1.704 179.115 177.300 0.185 0.000 1.148 144 P CA 2.126 65.369 63.100 0.239 0.000 0.822 144 P CB 0.102 31.932 31.700 0.217 0.000 0.784 145 G N -0.235 108.694 108.800 0.214 0.000 2.430 145 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.216 145 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.216 145 G C 1.897 176.848 174.900 0.084 0.000 1.146 145 G CA 0.264 45.489 45.100 0.209 0.000 0.793 145 G HN 0.261 nan 8.290 nan 0.000 0.537 146 R N -0.557 119.882 120.500 -0.102 0.000 2.105 146 R HA 0.327 4.667 4.340 -0.001 0.000 0.214 146 R C 1.831 177.922 176.300 -0.349 0.000 1.091 146 R CA 1.232 56.937 56.100 -0.658 0.000 1.007 146 R CB -0.082 29.718 30.300 -0.833 0.000 0.912 146 R HN 0.375 nan 8.270 nan 0.000 0.450 147 G N -0.187 108.569 108.800 -0.073 0.000 2.559 147 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.282 147 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.282 147 G C 0.357 175.248 174.900 -0.015 0.000 1.177 147 G CA 0.266 45.364 45.100 -0.003 0.000 0.960 147 G HN 0.345 nan 8.290 nan 0.000 0.540 148 S N 1.209 116.868 115.700 -0.070 0.000 2.663 148 S HA 0.421 4.891 4.470 -0.001 0.000 0.243 148 S C 0.490 174.994 174.600 -0.161 0.000 1.009 148 S CA 0.752 58.907 58.200 -0.075 0.000 0.988 148 S CB 0.551 63.736 63.200 -0.026 0.000 0.896 148 S HN 0.835 nan 8.310 nan 0.000 0.502 149 T N 2.445 116.837 114.554 -0.270 0.000 2.853 149 T HA 0.123 4.472 4.350 -0.001 0.000 0.298 149 T C 0.264 174.729 174.700 -0.391 0.000 0.978 149 T CA 0.392 62.248 62.100 -0.407 0.000 1.152 149 T CB 0.023 68.583 68.868 -0.514 0.000 0.914 149 T HN 0.422 nan 8.240 nan 0.000 0.539 150 Y N 0.203 120.452 120.300 -0.084 0.000 3.297 150 Y HA -0.266 4.283 4.550 -0.001 0.000 0.442 150 Y C 0.932 176.604 175.900 -0.380 0.000 1.265 150 Y CA 1.185 59.193 58.100 -0.153 0.000 2.337 150 Y CB -1.770 36.643 38.460 -0.078 0.000 0.876 150 Y HN 0.759 nan 8.280 nan 0.000 0.487 151 S N 0.013 115.517 115.700 -0.327 0.000 2.560 151 S HA 0.497 4.967 4.470 -0.001 0.000 0.283 151 S C -0.478 174.032 174.600 -0.150 0.000 1.141 151 S CA -0.133 57.855 58.200 -0.353 0.000 0.902 151 S CB 1.078 63.754 63.200 -0.875 0.000 1.104 151 S HN 0.286 nan 8.310 nan 0.000 0.454 152 D N 2.570 122.960 120.400 -0.017 0.000 2.363 152 D HA 0.143 4.782 4.640 -0.001 0.000 0.214 152 D C 0.148 176.528 176.300 0.133 0.000 1.093 152 D CA -0.276 53.757 54.000 0.055 0.000 0.837 152 D CB -0.263 40.556 40.800 0.032 0.000 0.948 152 D HN 0.329 nan 8.370 nan 0.000 0.507 153 F N 2.172 122.123 119.950 0.002 0.000 2.495 153 F HA 0.259 4.786 4.527 -0.001 0.000 0.365 153 F C 0.215 176.081 175.800 0.110 0.000 1.090 153 F CA -0.143 57.840 58.000 -0.030 0.000 1.235 153 F CB 0.545 39.470 39.000 -0.125 0.000 1.119 153 F HN -0.328 nan 8.300 nan 0.000 0.562 154 K N 5.817 126.058 120.400 -0.264 0.000 2.259 154 K HA 0.227 4.546 4.320 -0.001 0.000 0.252 154 K C -1.495 174.875 176.600 -0.383 0.000 0.936 154 K CA -0.551 55.716 56.287 -0.033 0.000 0.810 154 K CB 1.522 34.051 32.500 0.049 0.000 1.143 154 K HN 0.581 nan 8.250 nan 0.000 0.427 155 W N 2.008 123.261 121.300 -0.079 0.000 2.376 155 W HA 0.339 4.999 4.660 -0.002 0.000 0.322 155 W C 0.720 177.123 176.519 -0.194 0.000 1.160 155 W CA -0.048 57.300 57.345 0.005 0.000 1.218 155 W CB 0.735 30.328 29.460 0.221 0.000 1.205 155 W HN 0.357 nan 8.180 nan 0.000 0.559 156 H N 2.317 121.539 119.070 0.253 0.000 2.980 156 H HA 0.013 4.568 4.556 -0.001 0.000 0.367 156 H C 1.103 176.295 175.328 -0.227 0.000 1.206 156 H CA -0.985 54.935 56.048 -0.213 0.000 1.126 156 H CB 1.063 30.211 29.762 -1.023 0.000 1.838 156 H HN 0.809 nan 8.280 nan 0.000 0.552 157 W N 2.228 123.606 121.300 0.131 0.000 2.296 157 W HA -0.300 4.359 4.660 -0.001 0.000 0.296 157 W C 0.806 177.498 176.519 0.288 0.000 1.220 157 W CA 1.642 59.133 57.345 0.243 0.000 1.223 157 W CB -1.289 28.077 29.460 -0.156 0.000 1.139 157 W HN 0.668 nan 8.180 nan 0.000 0.534 158 Y N -0.558 119.264 120.300 -0.797 0.000 2.509 158 Y HA 0.043 4.593 4.550 -0.001 0.000 0.293 158 Y C 2.186 177.871 175.900 -0.358 0.000 1.133 158 Y CA 1.391 58.983 58.100 -0.846 0.000 1.283 158 Y CB -1.793 35.827 38.460 -1.401 0.000 1.001 158 Y HN -0.006 nan 8.280 nan 0.000 0.555 159 H N -0.320 118.553 119.070 -0.327 0.000 2.547 159 H HA 0.187 4.743 4.556 -0.001 0.000 0.266 159 H C -0.705 174.453 175.328 -0.282 0.000 0.988 159 H CA 0.060 55.910 56.048 -0.330 0.000 1.147 159 H CB -0.199 29.229 29.762 -0.558 0.000 1.365 159 H HN 0.300 nan 8.280 nan 0.000 0.589 160 F N -0.624 119.595 119.950 0.450 0.000 2.598 160 F HA 0.230 4.756 4.527 -0.002 0.000 0.327 160 F C 1.096 177.126 175.800 0.384 0.000 1.057 160 F CA -1.105 57.164 58.000 0.448 0.000 0.957 160 F CB 1.287 40.627 39.000 0.565 0.000 1.278 160 F HN -0.274 nan 8.300 nan 0.000 0.484 161 D N -0.315 120.323 120.400 0.398 0.000 2.277 161 D HA 0.360 4.999 4.640 -0.001 0.000 0.209 161 D C 0.824 176.965 176.300 -0.265 0.000 0.970 161 D CA 1.049 55.136 54.000 0.145 0.000 0.874 161 D CB 0.662 41.535 40.800 0.122 0.000 0.982 161 D HN 0.684 nan 8.370 nan 0.000 0.504 162 G N -1.645 106.831 108.800 -0.539 0.000 2.321 162 G HA2 0.428 4.387 3.960 -0.001 0.000 0.296 162 G HA3 0.428 4.387 3.960 -0.001 0.000 0.296 162 G C -1.315 173.298 174.900 -0.478 0.000 1.287 162 G CA -0.033 44.404 45.100 -1.106 0.000 0.846 162 G HN 0.036 nan 8.290 nan 0.000 0.508 163 T N -1.724 112.740 114.554 -0.149 0.000 2.739 163 T HA 0.553 4.903 4.350 -0.001 0.000 0.303 163 T C -1.417 173.455 174.700 0.286 0.000 1.389 163 T CA -0.170 62.033 62.100 0.172 0.000 1.001 163 T CB 1.897 70.993 68.868 0.380 0.000 1.436 163 T HN 0.271 nan 8.240 nan 0.000 0.500 164 D N 1.236 121.823 120.400 0.312 0.000 2.538 164 D HA 0.265 4.904 4.640 -0.001 0.000 0.231 164 D C -0.995 175.602 176.300 0.495 0.000 1.229 164 D CA 0.123 54.296 54.000 0.289 0.000 0.828 164 D CB 0.311 41.212 40.800 0.168 0.000 1.035 164 D HN 0.335 nan 8.370 nan 0.000 0.495 165 W N 1.847 123.375 121.300 0.380 0.000 3.326 165 W HA 0.199 4.858 4.660 -0.001 0.000 0.333 165 W C -1.806 174.906 176.519 0.322 0.000 1.108 165 W CA -0.647 56.910 57.345 0.353 0.000 1.245 165 W CB 1.575 31.196 29.460 0.268 0.000 1.331 165 W HN -0.231 nan 8.180 nan 0.000 0.464 166 D N 3.799 124.066 120.400 -0.222 0.000 2.359 166 D HA 0.073 4.712 4.640 -0.001 0.000 0.230 166 D C 0.872 176.813 176.300 -0.599 0.000 1.118 166 D CA 0.240 54.009 54.000 -0.384 0.000 0.844 166 D CB 1.545 42.126 40.800 -0.366 0.000 1.059 166 D HN 0.452 nan 8.370 nan 0.000 0.493 167 E N 2.406 122.450 120.200 -0.259 0.000 2.150 167 E HA -0.170 4.180 4.350 -0.001 0.000 0.193 167 E C 1.585 178.135 176.600 -0.083 0.000 0.985 167 E CA 1.570 57.962 56.400 -0.015 0.000 0.814 167 E CB 0.054 29.802 29.700 0.080 0.000 0.752 167 E HN 0.479 nan 8.360 nan 0.000 0.466 168 S N 0.207 115.814 115.700 -0.155 0.000 2.344 168 S HA -0.167 4.302 4.470 -0.001 0.000 0.217 168 S C 2.037 176.574 174.600 -0.105 0.000 1.033 168 S CA 1.096 59.228 58.200 -0.113 0.000 1.017 168 S CB -0.432 62.694 63.200 -0.123 0.000 0.941 168 S HN 0.232 nan 8.310 nan 0.000 0.430 169 R N 1.178 121.588 120.500 -0.150 0.000 2.313 169 R HA 0.242 4.582 4.340 -0.001 0.000 0.199 169 R C -0.007 176.170 176.300 -0.205 0.000 0.958 169 R CA 0.161 56.181 56.100 -0.134 0.000 1.047 169 R CB -0.185 30.052 30.300 -0.105 0.000 0.955 169 R HN 0.425 nan 8.270 nan 0.000 0.481 170 K N 0.713 120.898 120.400 -0.358 0.000 3.077 170 K HA -0.189 4.131 4.320 -0.001 0.000 0.264 170 K C -0.917 175.145 176.600 -0.897 0.000 1.008 170 K CA 0.498 56.418 56.287 -0.613 0.000 0.740 170 K CB -1.281 31.214 32.500 -0.010 0.000 1.273 170 K HN 0.255 nan 8.250 nan 0.000 0.477 171 L N 0.730 121.444 121.223 -0.848 0.000 2.317 171 L HA 0.265 4.605 4.340 -0.001 0.000 0.281 171 L C 0.595 177.293 176.870 -0.288 0.000 1.024 171 L CA -0.617 53.976 54.840 -0.412 0.000 0.810 171 L CB 1.495 43.487 42.059 -0.112 0.000 1.240 171 L HN 0.195 nan 8.230 nan 0.000 0.427 172 N N 4.200 122.921 118.700 0.034 0.000 2.462 172 N HA 0.341 5.080 4.740 -0.001 0.000 0.242 172 N C -1.037 174.514 175.510 0.069 0.000 1.010 172 N CA -0.546 52.647 53.050 0.239 0.000 0.939 172 N CB 0.646 39.338 38.487 0.343 0.000 1.127 172 N HN 0.546 nan 8.380 nan 0.000 0.509 173 R N 2.438 122.904 120.500 -0.056 0.000 2.764 173 R HA 0.449 4.788 4.340 -0.001 0.000 0.270 173 R C -0.643 175.341 176.300 -0.525 0.000 1.014 173 R CA -0.771 55.126 56.100 -0.338 0.000 0.904 173 R CB 1.112 31.086 30.300 -0.544 0.000 1.236 173 R HN 0.485 nan 8.270 nan 0.000 0.466 174 I N 2.757 123.062 120.570 -0.441 0.000 2.301 174 I HA 0.273 4.442 4.170 -0.001 0.000 0.292 174 I C -0.375 175.505 176.117 -0.395 0.000 1.046 174 I CA -0.515 60.608 61.300 -0.295 0.000 1.282 174 I CB -0.603 37.318 38.000 -0.131 0.000 1.409 174 I HN 0.334 nan 8.210 nan 0.000 0.484 175 Y N 5.512 125.829 120.300 0.028 0.000 2.387 175 Y HA 0.504 5.053 4.550 -0.002 0.000 0.336 175 Y C 0.477 176.320 175.900 -0.095 0.000 1.067 175 Y CA -0.810 57.299 58.100 0.014 0.000 1.114 175 Y CB 1.386 39.899 38.460 0.089 0.000 1.208 175 Y HN 0.284 nan 8.280 nan 0.000 0.458 176 K N 3.380 123.859 120.400 0.132 0.000 2.450 176 K HA 0.337 4.656 4.320 -0.001 0.000 0.257 176 K C -1.340 175.382 176.600 0.203 0.000 0.953 176 K CA -0.776 55.534 56.287 0.039 0.000 0.844 176 K CB 0.951 33.494 32.500 0.072 0.000 1.103 176 K HN 0.389 nan 8.250 nan 0.000 0.429 177 F N 2.444 122.518 119.950 0.207 0.000 2.538 177 F HA 0.097 4.623 4.527 -0.002 0.000 0.371 177 F C 1.424 177.340 175.800 0.194 0.000 1.087 177 F CA -0.104 58.008 58.000 0.187 0.000 1.250 177 F CB 0.166 39.394 39.000 0.381 0.000 1.110 177 F HN 0.216 nan 8.300 nan 0.000 0.570 178 Q N 0.899 120.865 119.800 0.276 0.000 2.364 178 Q HA 0.521 4.861 4.340 -0.001 0.000 0.204 178 Q C 1.262 177.403 176.000 0.234 0.000 1.002 178 Q CA -0.089 55.835 55.803 0.202 0.000 1.012 178 Q CB 0.561 29.357 28.738 0.096 0.000 1.188 178 Q HN 0.851 nan 8.270 nan 0.000 0.522 179 G N 0.476 109.391 108.800 0.191 0.000 2.153 179 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.252 179 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.252 179 G C 0.038 175.148 174.900 0.350 0.000 0.994 179 G CA 0.862 46.105 45.100 0.238 0.000 0.698 179 G HN 0.540 nan 8.290 nan 0.000 0.521 180 K N -2.036 118.543 120.400 0.299 0.000 5.261 180 K HA 0.095 4.414 4.320 -0.001 0.000 0.544 180 K C 0.435 177.211 176.600 0.292 0.000 1.225 180 K CA 0.700 57.123 56.287 0.226 0.000 1.394 180 K CB -1.432 31.131 32.500 0.106 0.000 1.786 180 K HN 1.868 nan 8.250 nan 0.000 0.389 181 A N 0.000 123.067 122.820 0.412 0.000 2.254 181 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 181 A CA 0.000 52.329 52.037 0.487 0.000 0.836 181 A CB 0.000 19.520 19.000 0.867 0.000 0.831 181 A HN 0.000 nan 8.150 nan 0.000 0.486