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 1c3d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLDAERLKHL IVTPSGAGEQ NMIGMTPTVI AVHYLDETEQ WEKFGLEKRQ DATA SEQUENCE GALELIKKGY TQQLAFRQPS SAFAAFVKRA PSTWLTAYVV KVFSLAVNLI DATA SEQUENCE AIDSQVLcGA VKWLILEKQK PDGVFQEDAP VIHQEMIGGL RNNNEKDMAL DATA SEQUENCE TAFVLISLQE AKDIcEEQVN SLPGSITKAG DFLEANYMNL QRSYTVAIAG DATA SEQUENCE YALAQMGRLK GPLLNKFLTT AKDKNRWEDP GKQLYNVEAT SYALLALLQL DATA SEQUENCE KDFDFVPPVV RWLNEQRYYG GGYGSTQATF MVFQALAQYQ KDAP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.474 176.300 0.290 0.000 1.140 1 M CA 0.000 55.467 55.300 0.279 0.000 0.988 1 M CB 0.000 32.701 32.600 0.168 0.000 1.302 2 L N 3.206 124.673 121.223 0.407 0.000 2.462 2 L HA 0.202 4.543 4.340 0.001 0.000 0.272 2 L C 0.119 177.220 176.870 0.385 0.000 1.166 2 L CA -0.094 54.989 54.840 0.406 0.000 0.880 2 L CB -0.005 42.339 42.059 0.475 0.000 1.142 2 L HN 0.553 nan 8.230 nan 0.000 0.473 3 D N 1.967 122.522 120.400 0.257 0.000 2.455 3 D HA 0.112 4.752 4.640 0.001 0.000 0.241 3 D C 0.994 177.385 176.300 0.152 0.000 1.138 3 D CA 0.394 54.488 54.000 0.156 0.000 0.877 3 D CB 1.532 42.384 40.800 0.086 0.000 1.187 3 D HN 0.628 nan 8.370 nan 0.000 0.451 4 A N 3.103 126.002 122.820 0.132 0.000 1.958 4 A HA -0.288 4.032 4.320 0.001 0.000 0.221 4 A C 1.908 179.604 177.584 0.186 0.000 1.178 4 A CA 1.909 54.078 52.037 0.220 0.000 0.642 4 A CB -0.594 18.561 19.000 0.259 0.000 0.816 4 A HN 0.793 nan 8.150 nan 0.000 0.453 5 E N -0.580 119.636 120.200 0.026 0.000 2.171 5 E HA -0.250 4.100 4.350 0.001 0.000 0.197 5 E C 1.857 178.403 176.600 -0.090 0.000 0.997 5 E CA 1.123 57.475 56.400 -0.080 0.000 0.810 5 E CB -0.036 29.617 29.700 -0.079 0.000 0.738 5 E HN 0.445 nan 8.360 nan 0.000 0.467 6 R N -0.123 120.314 120.500 -0.106 0.000 2.236 6 R HA 0.007 4.348 4.340 0.001 0.000 0.208 6 R C 1.979 178.273 176.300 -0.010 0.000 1.036 6 R CA 0.448 56.392 56.100 -0.260 0.000 1.001 6 R CB -0.116 29.725 30.300 -0.766 0.000 0.896 6 R HN 0.339 nan 8.270 nan 0.000 0.464 7 L N 0.124 121.400 121.223 0.087 0.000 2.592 7 L HA 0.149 4.489 4.340 0.001 0.000 0.227 7 L C 1.730 178.653 176.870 0.088 0.000 1.127 7 L CA 0.062 54.922 54.840 0.033 0.000 0.884 7 L CB -0.138 41.880 42.059 -0.068 0.000 1.065 7 L HN -0.048 nan 8.230 nan 0.000 0.457 8 K N 0.556 121.052 120.400 0.160 0.000 2.113 8 K HA -0.222 4.099 4.320 0.001 0.000 0.208 8 K C 2.062 178.729 176.600 0.112 0.000 1.047 8 K CA 1.788 58.141 56.287 0.109 0.000 0.928 8 K CB -0.329 32.148 32.500 -0.039 0.000 0.716 8 K HN 0.544 nan 8.250 nan 0.000 0.446 9 H N 0.408 119.493 119.070 0.026 0.000 2.545 9 H HA -0.051 4.505 4.556 0.001 0.000 0.282 9 H C 1.562 176.914 175.328 0.040 0.000 1.020 9 H CA 0.805 56.870 56.048 0.028 0.000 1.243 9 H CB -0.374 29.395 29.762 0.012 0.000 1.377 9 H HN 0.206 nan 8.280 nan 0.000 0.581 10 L N 0.867 121.838 121.223 -0.421 0.000 2.492 10 L HA 0.065 4.406 4.340 0.001 0.000 0.223 10 L C 0.441 177.260 176.870 -0.085 0.000 1.132 10 L CA -0.015 54.637 54.840 -0.312 0.000 0.850 10 L CB 0.077 41.862 42.059 -0.457 0.000 0.966 10 L HN 0.097 nan 8.230 nan 0.000 0.454 11 I N 1.714 122.292 120.570 0.013 0.000 2.293 11 I HA 0.102 4.273 4.170 0.001 0.000 0.299 11 I C 0.064 176.225 176.117 0.073 0.000 1.153 11 I CA 0.162 61.509 61.300 0.078 0.000 1.302 11 I CB 0.103 38.205 38.000 0.170 0.000 1.460 11 I HN -0.228 nan 8.210 nan 0.000 0.552 12 V N 5.351 125.302 119.914 0.062 0.000 2.547 12 V HA 0.338 4.458 4.120 0.001 0.000 0.299 12 V C 0.622 176.760 176.094 0.073 0.000 1.040 12 V CA -0.571 61.771 62.300 0.069 0.000 0.913 12 V CB 2.061 33.926 31.823 0.070 0.000 0.992 12 V HN 0.616 nan 8.190 nan 0.000 0.449 13 T N 6.853 121.450 114.554 0.071 0.000 2.729 13 T HA 0.334 4.685 4.350 0.001 0.000 0.296 13 T C -2.437 172.307 174.700 0.072 0.000 0.928 13 T CA -0.734 61.408 62.100 0.069 0.000 1.045 13 T CB 0.954 69.860 68.868 0.063 0.000 0.902 13 T HN 0.454 nan 8.240 nan 0.000 0.500 14 P HA 0.344 nan 4.420 nan 0.000 0.276 14 P C -0.678 176.669 177.300 0.079 0.000 1.230 14 P CA -0.301 62.848 63.100 0.081 0.000 0.776 14 P CB 0.690 32.447 31.700 0.096 0.000 0.888 15 S N 0.936 116.679 115.700 0.071 0.000 2.615 15 S HA 0.865 5.336 4.470 0.001 0.000 0.269 15 S C -0.256 174.380 174.600 0.061 0.000 1.161 15 S CA -0.169 58.077 58.200 0.077 0.000 0.817 15 S CB 1.405 64.649 63.200 0.073 0.000 1.131 15 S HN 0.895 nan 8.310 nan 0.000 0.467 16 G N 0.192 109.042 108.800 0.083 0.000 2.566 16 G HA2 0.471 4.431 3.960 0.001 0.000 0.599 16 G HA3 0.471 4.431 3.960 0.001 0.000 0.599 16 G C 0.068 174.974 174.900 0.010 0.000 1.292 16 G CA -0.111 45.019 45.100 0.049 0.000 0.922 16 G HN 1.857 nan 8.290 nan 0.000 0.514 17 A N -0.889 121.829 122.820 -0.169 0.000 2.445 17 A HA 0.791 5.111 4.320 0.001 0.000 0.270 17 A C 2.348 179.298 177.584 -1.057 0.000 1.495 17 A CA 1.136 52.747 52.037 -0.710 0.000 0.840 17 A CB -0.616 17.917 19.000 -0.778 0.000 1.472 17 A HN 2.539 nan 8.150 nan 0.000 0.541 18 G N -1.258 106.507 108.800 -1.724 0.000 2.507 18 G HA2 -0.229 3.732 3.960 0.001 0.000 0.221 18 G HA3 -0.229 3.732 3.960 0.001 0.000 0.221 18 G C 1.165 175.832 174.900 -0.387 0.000 1.119 18 G CA 1.635 46.195 45.100 -0.901 0.000 0.751 18 G HN 0.793 nan 8.290 nan 0.000 0.574 19 E N -0.548 119.430 120.200 -0.371 0.000 2.110 19 E HA 0.020 4.371 4.350 0.001 0.000 0.193 19 E C 2.683 179.151 176.600 -0.219 0.000 0.950 19 E CA 0.258 56.546 56.400 -0.186 0.000 0.840 19 E CB -0.039 29.596 29.700 -0.108 0.000 0.809 19 E HN 0.440 nan 8.360 nan 0.000 0.465 20 Q N 1.080 120.683 119.800 -0.329 0.000 2.112 20 Q HA -0.235 4.106 4.340 0.001 0.000 0.206 20 Q C 1.966 177.890 176.000 -0.125 0.000 0.987 20 Q CA 1.724 57.354 55.803 -0.288 0.000 0.858 20 Q CB -0.291 28.311 28.738 -0.226 0.000 0.905 20 Q HN 0.116 nan 8.270 nan 0.000 0.420 21 N N -0.026 118.614 118.700 -0.100 0.000 2.120 21 N HA -0.154 4.586 4.740 0.001 0.000 0.188 21 N C 1.545 177.080 175.510 0.041 0.000 1.024 21 N CA 1.302 54.353 53.050 0.003 0.000 0.852 21 N CB 0.058 38.575 38.487 0.049 0.000 1.003 21 N HN 0.107 nan 8.380 nan 0.000 0.424 22 M N 0.101 119.718 119.600 0.028 0.000 2.175 22 M HA 0.003 4.483 4.480 0.001 0.000 0.264 22 M C 1.954 178.352 176.300 0.163 0.000 1.063 22 M CA 0.843 56.209 55.300 0.111 0.000 1.119 22 M CB -0.828 31.858 32.600 0.144 0.000 1.377 22 M HN 0.266 nan 8.290 nan 0.000 0.415 23 I N -0.381 120.235 120.570 0.076 0.000 2.286 23 I HA -0.205 3.966 4.170 0.001 0.000 0.248 23 I C 2.405 178.578 176.117 0.093 0.000 1.115 23 I CA 1.384 62.724 61.300 0.066 0.000 1.392 23 I CB -0.796 37.172 38.000 -0.052 0.000 1.065 23 I HN 0.321 nan 8.210 nan 0.000 0.418 24 G N -0.004 108.840 108.800 0.073 0.000 2.453 24 G HA2 -0.176 3.785 3.960 0.001 0.000 0.215 24 G HA3 -0.176 3.785 3.960 0.001 0.000 0.215 24 G C 1.712 176.678 174.900 0.110 0.000 1.147 24 G CA 0.070 45.221 45.100 0.085 0.000 0.802 24 G HN 0.221 nan 8.290 nan 0.000 0.535 25 M N 0.746 120.423 119.600 0.128 0.000 2.175 25 M HA -0.044 4.436 4.480 0.001 0.000 0.264 25 M C 2.569 178.972 176.300 0.172 0.000 1.063 25 M CA 1.417 56.804 55.300 0.145 0.000 1.119 25 M CB -0.301 32.397 32.600 0.163 0.000 1.377 25 M HN 0.196 nan 8.290 nan 0.000 0.415 26 T N 1.880 116.567 114.554 0.222 0.000 2.597 26 T HA -0.135 4.216 4.350 0.001 0.000 0.267 26 T C -0.855 173.993 174.700 0.246 0.000 1.053 26 T CA 2.091 64.379 62.100 0.315 0.000 1.165 26 T CB -1.717 67.400 68.868 0.416 0.000 0.863 26 T HN 0.414 nan 8.240 nan 0.000 0.427 27 P HA -0.078 nan 4.420 nan 0.000 0.216 27 P C 1.420 178.727 177.300 0.013 0.000 1.150 27 P CA 1.416 64.559 63.100 0.073 0.000 0.837 27 P CB -0.360 31.364 31.700 0.039 0.000 0.786 28 T N 0.166 114.750 114.554 0.050 0.000 2.737 28 T HA -0.063 4.287 4.350 0.001 0.000 0.265 28 T C 2.064 176.793 174.700 0.049 0.000 1.038 28 T CA 1.177 63.302 62.100 0.042 0.000 1.144 28 T CB -1.010 67.899 68.868 0.067 0.000 0.866 28 T HN -0.111 nan 8.240 nan 0.000 0.434 29 V N 1.186 121.147 119.914 0.080 0.000 2.261 29 V HA -0.125 3.996 4.120 0.001 0.000 0.246 29 V C 2.392 178.513 176.094 0.045 0.000 1.047 29 V CA 1.376 63.724 62.300 0.079 0.000 1.015 29 V CB -0.541 31.357 31.823 0.125 0.000 0.642 29 V HN 0.329 nan 8.190 nan 0.000 0.446 30 I N 0.284 120.855 120.570 0.002 0.000 2.394 30 I HA -0.141 4.030 4.170 0.001 0.000 0.251 30 I C 2.365 178.461 176.117 -0.035 0.000 1.136 30 I CA 1.491 62.750 61.300 -0.068 0.000 1.425 30 I CB -0.643 37.266 38.000 -0.152 0.000 1.079 30 I HN 0.198 nan 8.210 nan 0.000 0.425 31 A N -0.557 122.183 122.820 -0.133 0.000 1.877 31 A HA -0.148 4.173 4.320 0.001 0.000 0.216 31 A C 2.390 179.888 177.584 -0.143 0.000 1.186 31 A CA 2.062 53.947 52.037 -0.253 0.000 0.620 31 A CB -1.152 17.675 19.000 -0.288 0.000 0.822 31 A HN 0.254 nan 8.150 nan 0.000 0.443 32 V N -0.316 119.602 119.914 0.006 0.000 2.295 32 V HA -0.297 3.823 4.120 0.001 0.000 0.246 32 V C 2.481 178.664 176.094 0.150 0.000 1.049 32 V CA 2.567 64.972 62.300 0.175 0.000 1.024 32 V CB -1.113 30.828 31.823 0.198 0.000 0.648 32 V HN 0.853 nan 8.190 nan 0.000 0.447 33 H N -0.711 118.377 119.070 0.029 0.000 2.289 33 H HA -0.289 4.267 4.556 0.001 0.000 0.296 33 H C 2.146 177.492 175.328 0.030 0.000 1.091 33 H CA 2.662 58.724 56.048 0.023 0.000 1.274 33 H CB -0.424 29.328 29.762 -0.016 0.000 1.364 33 H HN 0.487 nan 8.280 nan 0.000 0.490 34 Y N 0.409 120.648 120.300 -0.103 0.000 2.145 34 Y HA -0.147 4.403 4.550 0.001 0.000 0.286 34 Y C 2.291 178.046 175.900 -0.240 0.000 1.145 34 Y CA 1.710 59.724 58.100 -0.144 0.000 1.148 34 Y CB -0.437 37.993 38.460 -0.049 0.000 0.981 34 Y HN 0.242 nan 8.280 nan 0.000 0.507 35 L N -0.287 120.686 121.223 -0.418 0.000 2.083 35 L HA -0.217 4.123 4.340 0.001 0.000 0.209 35 L C 2.066 178.628 176.870 -0.513 0.000 1.083 35 L CA 1.427 55.808 54.840 -0.765 0.000 0.752 35 L CB -0.576 40.589 42.059 -1.491 0.000 0.899 35 L HN 0.186 nan 8.230 nan 0.000 0.433 36 D N -0.160 120.165 120.400 -0.126 0.000 2.078 36 D HA -0.166 4.474 4.640 0.001 0.000 0.193 36 D C 2.213 178.442 176.300 -0.119 0.000 0.990 36 D CA 1.069 55.105 54.000 0.061 0.000 0.827 36 D CB -0.086 40.756 40.800 0.070 0.000 0.975 36 D HN 0.168 nan 8.370 nan 0.000 0.451 37 E N -0.064 119.988 120.200 -0.247 0.000 2.153 37 E HA -0.103 4.247 4.350 0.001 0.000 0.194 37 E C 2.007 178.453 176.600 -0.256 0.000 0.988 37 E CA 1.252 57.502 56.400 -0.251 0.000 0.811 37 E CB -0.525 28.991 29.700 -0.306 0.000 0.746 37 E HN 0.451 nan 8.360 nan 0.000 0.466 38 T N -1.283 113.040 114.554 -0.386 0.000 3.129 38 T HA 0.040 4.390 4.350 0.001 0.000 0.251 38 T C 0.356 174.908 174.700 -0.246 0.000 1.117 38 T CA -0.097 61.787 62.100 -0.360 0.000 1.034 38 T CB 0.002 68.512 68.868 -0.596 0.000 0.968 38 T HN 0.010 nan 8.240 nan 0.000 0.526 39 E N 1.044 121.126 120.200 -0.197 0.000 2.228 39 E HA -0.214 4.137 4.350 0.001 0.000 0.213 39 E C -0.002 176.532 176.600 -0.111 0.000 1.282 39 E CA 0.441 56.783 56.400 -0.096 0.000 0.707 39 E CB -1.609 28.057 29.700 -0.056 0.000 1.150 39 E HN 0.767 nan 8.360 nan 0.000 0.362 40 Q N -1.665 117.994 119.800 -0.235 0.000 2.198 40 Q HA 0.060 4.400 4.340 0.001 0.000 0.209 40 Q C 1.212 177.101 176.000 -0.185 0.000 0.848 40 Q CA -0.274 55.404 55.803 -0.210 0.000 0.974 40 Q CB 0.137 28.713 28.738 -0.271 0.000 1.115 40 Q HN 0.442 nan 8.270 nan 0.000 0.494 41 W N 1.441 122.725 121.300 -0.026 0.000 2.392 41 W HA -0.131 4.530 4.660 0.002 0.000 0.279 41 W C 1.717 178.284 176.519 0.080 0.000 1.225 41 W CA 0.859 58.217 57.345 0.023 0.000 1.233 41 W CB 0.372 29.817 29.460 -0.026 0.000 1.122 41 W HN 0.278 nan 8.180 nan 0.000 0.561 42 E N -0.078 120.266 120.200 0.240 0.000 2.112 42 E HA -0.135 4.216 4.350 0.001 0.000 0.190 42 E C 1.770 178.446 176.600 0.128 0.000 0.979 42 E CA 0.731 57.230 56.400 0.164 0.000 0.814 42 E CB -0.053 29.707 29.700 0.099 0.000 0.762 42 E HN 0.028 nan 8.360 nan 0.000 0.460 43 K N -0.254 120.206 120.400 0.100 0.000 2.458 43 K HA 0.034 4.355 4.320 0.001 0.000 0.194 43 K C 0.924 177.576 176.600 0.087 0.000 1.024 43 K CA 0.216 56.543 56.287 0.066 0.000 1.108 43 K CB 0.187 32.708 32.500 0.034 0.000 0.846 43 K HN 0.130 nan 8.250 nan 0.000 0.518 44 F N 0.559 120.493 119.950 -0.026 0.000 2.592 44 F HA 0.293 4.820 4.527 0.000 0.000 0.280 44 F C 0.339 176.178 175.800 0.065 0.000 1.083 44 F CA 0.713 58.683 58.000 -0.050 0.000 1.365 44 F CB 1.055 39.910 39.000 -0.243 0.000 1.100 44 F HN 0.089 nan 8.300 nan 0.000 0.633 45 G N 1.840 110.839 108.800 0.331 0.000 2.491 45 G HA2 -0.118 3.843 3.960 0.001 0.000 0.508 45 G HA3 -0.118 3.843 3.960 0.001 0.000 0.508 45 G C 0.063 175.220 174.900 0.428 0.000 1.143 45 G CA -0.137 45.112 45.100 0.248 0.000 1.277 45 G HN 0.370 nan 8.290 nan 0.000 0.599 46 L N 1.289 122.712 121.223 0.334 0.000 2.189 46 L HA -0.034 4.307 4.340 0.001 0.000 0.214 46 L C 2.468 179.373 176.870 0.058 0.000 1.097 46 L CA 3.071 58.039 54.840 0.213 0.000 0.764 46 L CB -0.079 42.046 42.059 0.110 0.000 0.900 46 L HN 0.779 nan 8.230 nan 0.000 0.436 47 E N -1.270 118.982 120.200 0.086 0.000 2.516 47 E HA -0.137 4.213 4.350 0.001 0.000 0.199 47 E C 1.580 178.215 176.600 0.058 0.000 1.069 47 E CA 0.816 57.239 56.400 0.038 0.000 0.876 47 E CB -0.382 29.339 29.700 0.035 0.000 0.843 47 E HN 0.462 nan 8.360 nan 0.000 0.530 48 K N 0.266 120.758 120.400 0.153 0.000 2.352 48 K HA 0.172 4.493 4.320 0.001 0.000 0.194 48 K C 1.926 178.601 176.600 0.124 0.000 1.038 48 K CA -0.023 56.399 56.287 0.225 0.000 1.023 48 K CB 0.202 32.983 32.500 0.468 0.000 0.840 48 K HN 0.008 nan 8.250 nan 0.000 0.519 49 R N 1.412 121.801 120.500 -0.185 0.000 2.075 49 R HA -0.157 4.184 4.340 0.001 0.000 0.232 49 R C 2.268 178.396 176.300 -0.288 0.000 1.126 49 R CA 1.410 57.168 56.100 -0.571 0.000 0.963 49 R CB 0.108 29.606 30.300 -1.336 0.000 0.858 49 R HN -0.003 nan 8.270 nan 0.000 0.435 50 Q N -0.201 119.481 119.800 -0.197 0.000 2.124 50 Q HA -0.072 4.269 4.340 0.001 0.000 0.202 50 Q C 1.771 177.733 176.000 -0.064 0.000 0.977 50 Q CA 2.121 57.849 55.803 -0.125 0.000 0.850 50 Q CB -0.622 28.061 28.738 -0.093 0.000 0.901 50 Q HN 0.463 nan 8.270 nan 0.000 0.429 51 G N -0.407 108.376 108.800 -0.028 0.000 2.408 51 G HA2 -0.138 3.823 3.960 0.001 0.000 0.217 51 G HA3 -0.138 3.823 3.960 0.001 0.000 0.217 51 G C 1.448 176.362 174.900 0.024 0.000 1.150 51 G CA 0.798 45.904 45.100 0.010 0.000 0.776 51 G HN 0.505 nan 8.290 nan 0.000 0.542 52 A N 0.733 123.571 122.820 0.030 0.000 1.902 52 A HA 0.091 4.411 4.320 0.001 0.000 0.217 52 A C 2.313 179.909 177.584 0.020 0.000 1.181 52 A CA 1.111 53.182 52.037 0.057 0.000 0.623 52 A CB -0.368 18.700 19.000 0.113 0.000 0.818 52 A HN 0.278 nan 8.150 nan 0.000 0.443 53 L N -0.076 121.130 121.223 -0.028 0.000 2.131 53 L HA -0.147 4.193 4.340 0.001 0.000 0.210 53 L C 2.317 179.177 176.870 -0.016 0.000 1.092 53 L CA 1.973 56.791 54.840 -0.037 0.000 0.759 53 L CB -1.511 40.502 42.059 -0.078 0.000 0.903 53 L HN 0.536 nan 8.230 nan 0.000 0.435 54 E N -0.502 119.693 120.200 -0.008 0.000 2.072 54 E HA -0.169 4.182 4.350 0.001 0.000 0.191 54 E C 2.377 178.993 176.600 0.028 0.000 0.985 54 E CA 0.654 57.058 56.400 0.006 0.000 0.801 54 E CB -0.036 29.667 29.700 0.006 0.000 0.750 54 E HN 0.388 nan 8.360 nan 0.000 0.452 55 L N 0.730 121.975 121.223 0.037 0.000 2.083 55 L HA -0.180 4.161 4.340 0.001 0.000 0.209 55 L C 2.381 179.288 176.870 0.062 0.000 1.083 55 L CA 0.926 55.798 54.840 0.054 0.000 0.752 55 L CB -0.392 41.703 42.059 0.061 0.000 0.899 55 L HN 0.210 nan 8.230 nan 0.000 0.433 56 I N -0.122 120.479 120.570 0.051 0.000 2.252 56 I HA -0.301 3.870 4.170 0.001 0.000 0.245 56 I C 2.683 178.836 176.117 0.061 0.000 1.102 56 I CA 1.275 62.607 61.300 0.054 0.000 1.385 56 I CB -0.311 37.704 38.000 0.026 0.000 1.064 56 I HN 0.247 nan 8.210 nan 0.000 0.414 57 K N 1.580 122.005 120.400 0.042 0.000 2.097 57 K HA -0.242 4.079 4.320 0.001 0.000 0.206 57 K C 2.233 178.901 176.600 0.113 0.000 1.049 57 K CA 1.463 57.791 56.287 0.069 0.000 0.933 57 K CB -0.018 32.503 32.500 0.035 0.000 0.717 57 K HN 0.113 nan 8.250 nan 0.000 0.442 58 K N -0.198 120.252 120.400 0.083 0.000 2.032 58 K HA -0.139 4.182 4.320 0.001 0.000 0.209 58 K C 2.029 178.690 176.600 0.103 0.000 1.048 58 K CA 1.768 58.104 56.287 0.081 0.000 0.927 58 K CB -0.380 32.161 32.500 0.068 0.000 0.712 58 K HN 0.313 nan 8.250 nan 0.000 0.441 59 G N 0.047 108.919 108.800 0.120 0.000 2.421 59 G HA2 -0.310 3.651 3.960 0.001 0.000 0.216 59 G HA3 -0.310 3.651 3.960 0.001 0.000 0.216 59 G C 1.398 176.412 174.900 0.189 0.000 1.171 59 G CA 0.995 46.184 45.100 0.149 0.000 0.775 59 G HN 0.470 nan 8.290 nan 0.000 0.543 60 Y N 2.030 122.350 120.300 0.034 0.000 2.114 60 Y HA -0.159 4.391 4.550 0.000 0.000 0.284 60 Y C 3.043 178.970 175.900 0.044 0.000 1.143 60 Y CA 2.343 60.416 58.100 -0.044 0.000 1.135 60 Y CB -0.618 37.677 38.460 -0.275 0.000 0.980 60 Y HN 0.187 nan 8.280 nan 0.000 0.499 61 T N 0.706 115.212 114.554 -0.079 0.000 2.746 61 T HA -0.226 4.125 4.350 0.001 0.000 0.267 61 T C 1.739 176.395 174.700 -0.073 0.000 1.039 61 T CA 1.861 63.875 62.100 -0.144 0.000 1.142 61 T CB -0.284 68.583 68.868 -0.002 0.000 0.866 61 T HN 0.481 nan 8.240 nan 0.000 0.444 62 Q N 0.369 120.187 119.800 0.030 0.000 2.124 62 Q HA -0.156 4.184 4.340 0.001 0.000 0.202 62 Q C 2.520 178.633 176.000 0.187 0.000 0.977 62 Q CA 1.206 57.069 55.803 0.098 0.000 0.850 62 Q CB -0.191 28.637 28.738 0.150 0.000 0.901 62 Q HN 0.345 nan 8.270 nan 0.000 0.429 63 Q N 0.989 120.910 119.800 0.202 0.000 2.124 63 Q HA -0.111 4.230 4.340 0.001 0.000 0.202 63 Q C 1.808 178.027 176.000 0.365 0.000 0.977 63 Q CA 1.303 57.300 55.803 0.324 0.000 0.850 63 Q CB -0.218 28.691 28.738 0.285 0.000 0.901 63 Q HN 0.396 nan 8.270 nan 0.000 0.429 64 L N -0.356 120.942 121.223 0.125 0.000 2.261 64 L HA -0.162 4.178 4.340 0.001 0.000 0.216 64 L C 2.167 179.023 176.870 -0.024 0.000 1.114 64 L CA 0.859 55.736 54.840 0.062 0.000 0.777 64 L CB -0.751 41.217 42.059 -0.152 0.000 0.910 64 L HN 0.247 nan 8.230 nan 0.000 0.440 65 A N -0.442 122.304 122.820 -0.123 0.000 2.067 65 A HA -0.102 4.219 4.320 0.001 0.000 0.219 65 A C 1.520 178.774 177.584 -0.549 0.000 1.158 65 A CA 1.137 52.936 52.037 -0.397 0.000 0.661 65 A CB -0.454 18.179 19.000 -0.612 0.000 0.801 65 A HN 0.407 nan 8.150 nan 0.000 0.452 66 F N -0.686 119.293 119.950 0.049 0.000 2.639 66 F HA 0.294 4.822 4.527 0.002 0.000 0.302 66 F C 0.883 176.592 175.800 -0.151 0.000 1.097 66 F CA -0.412 57.603 58.000 0.025 0.000 1.294 66 F CB 0.178 39.235 39.000 0.096 0.000 1.027 66 F HN 0.024 nan 8.300 nan 0.000 0.550 67 R N 2.126 122.495 120.500 -0.218 0.000 2.248 67 R HA 0.197 4.538 4.340 0.001 0.000 0.328 67 R C -0.020 175.996 176.300 -0.474 0.000 1.067 67 R CA -0.097 55.522 56.100 -0.801 0.000 0.924 67 R CB 0.463 30.447 30.300 -0.527 0.000 1.013 67 R HN 0.310 nan 8.270 nan 0.000 0.454 68 Q N 4.595 124.084 119.800 -0.517 0.000 2.317 68 Q HA 0.143 4.483 4.340 0.001 0.000 0.229 68 Q C -1.723 174.116 176.000 -0.268 0.000 0.984 68 Q CA -1.907 53.711 55.803 -0.309 0.000 0.911 68 Q CB 0.877 29.447 28.738 -0.279 0.000 1.217 68 Q HN 0.490 nan 8.270 nan 0.000 0.501 69 P HA -0.196 nan 4.420 nan 0.000 0.218 69 P C 0.955 178.192 177.300 -0.106 0.000 1.146 69 P CA 1.487 64.521 63.100 -0.111 0.000 0.813 69 P CB 0.152 31.813 31.700 -0.066 0.000 0.778 70 S N -3.055 112.555 115.700 -0.150 0.000 2.607 70 S HA 0.071 4.542 4.470 0.001 0.000 0.224 70 S C 1.123 175.608 174.600 -0.191 0.000 0.969 70 S CA 0.569 58.697 58.200 -0.119 0.000 0.927 70 S CB -0.831 62.263 63.200 -0.176 0.000 0.772 70 S HN 0.004 nan 8.310 nan 0.000 0.533 71 S N -0.520 115.017 115.700 -0.272 0.000 2.857 71 S HA -0.139 4.332 4.470 0.001 0.000 0.268 71 S C 0.483 174.805 174.600 -0.464 0.000 1.297 71 S CA 0.580 58.616 58.200 -0.273 0.000 1.280 71 S CB -2.063 61.109 63.200 -0.047 0.000 1.562 71 S HN 1.262 nan 8.310 nan 0.000 0.661 72 A N -0.124 122.237 122.820 -0.764 0.000 2.257 72 A HA 0.805 5.125 4.320 0.001 0.000 0.289 72 A C -0.307 176.806 177.584 -0.786 0.000 1.095 72 A CA -0.049 51.409 52.037 -0.964 0.000 0.836 72 A CB 0.389 18.256 19.000 -1.888 0.000 1.111 72 A HN 0.297 nan 8.150 nan 0.000 0.497 73 F N -1.064 118.657 119.950 -0.382 0.000 2.563 73 F HA 0.706 5.233 4.527 0.000 0.000 0.316 73 F C 0.491 176.211 175.800 -0.134 0.000 1.076 73 F CA 0.109 57.998 58.000 -0.185 0.000 0.921 73 F CB 2.416 41.336 39.000 -0.134 0.000 1.209 73 F HN 0.805 nan 8.300 nan 0.000 0.462 74 A N 0.632 123.515 122.820 0.105 0.000 2.594 74 A HA 0.761 5.081 4.320 0.001 0.000 0.291 74 A C 0.282 177.829 177.584 -0.061 0.000 1.105 74 A CA -0.139 51.924 52.037 0.043 0.000 0.694 74 A CB 0.855 19.882 19.000 0.046 0.000 1.291 74 A HN 0.964 nan 8.150 nan 0.000 0.410 75 A N -0.138 122.562 122.820 -0.199 0.000 1.908 75 A HA 0.328 4.649 4.320 0.001 0.000 0.218 75 A C 0.299 177.301 177.584 -0.969 0.000 1.181 75 A CA 1.590 53.233 52.037 -0.657 0.000 0.627 75 A CB -0.489 18.090 19.000 -0.702 0.000 0.818 75 A HN 0.827 nan 8.150 nan 0.000 0.445 76 F N -2.734 117.241 119.950 0.042 0.000 2.576 76 F HA 0.409 4.936 4.527 0.000 0.000 0.313 76 F C 1.121 177.033 175.800 0.186 0.000 1.078 76 F CA -0.556 57.549 58.000 0.176 0.000 0.921 76 F CB 1.680 40.750 39.000 0.116 0.000 1.232 76 F HN -0.062 nan 8.300 nan 0.000 0.459 77 V N -0.552 119.602 119.914 0.401 0.000 2.688 77 V HA -0.202 3.919 4.120 0.001 0.000 0.256 77 V C 1.326 177.501 176.094 0.134 0.000 1.084 77 V CA 1.787 64.206 62.300 0.199 0.000 1.103 77 V CB -0.775 31.116 31.823 0.114 0.000 0.688 77 V HN 0.835 nan 8.190 nan 0.000 0.480 78 K N 0.012 120.510 120.400 0.164 0.000 2.404 78 K HA 0.218 4.539 4.320 0.001 0.000 0.194 78 K C 1.143 177.811 176.600 0.113 0.000 1.023 78 K CA -0.245 56.105 56.287 0.105 0.000 1.094 78 K CB 0.211 32.756 32.500 0.075 0.000 0.841 78 K HN 0.507 nan 8.250 nan 0.000 0.523 79 R N 1.170 121.769 120.500 0.165 0.000 2.410 79 R HA 0.304 4.645 4.340 0.001 0.000 0.288 79 R C -0.684 175.679 176.300 0.104 0.000 1.051 79 R CA -0.275 55.917 56.100 0.153 0.000 1.021 79 R CB 0.866 31.303 30.300 0.228 0.000 1.032 79 R HN -0.009 nan 8.270 nan 0.000 0.481 80 A N 6.124 129.001 122.820 0.096 0.000 2.511 80 A HA 0.222 4.543 4.320 0.001 0.000 0.242 80 A C -2.010 175.630 177.584 0.093 0.000 1.069 80 A CA -1.113 50.980 52.037 0.093 0.000 0.763 80 A CB -0.202 18.860 19.000 0.103 0.000 1.001 80 A HN 0.622 nan 8.150 nan 0.000 0.498 81 P HA 0.062 nan 4.420 nan 0.000 0.268 81 P C -0.218 177.183 177.300 0.168 0.000 1.205 81 P CA 0.141 63.249 63.100 0.013 0.000 0.771 81 P CB 0.939 32.497 31.700 -0.238 0.000 0.858 82 S N 1.696 117.492 115.700 0.161 0.000 2.442 82 S HA 0.236 4.706 4.470 0.001 0.000 0.297 82 S C 1.329 176.154 174.600 0.374 0.000 1.131 82 S CA -0.365 57.990 58.200 0.260 0.000 1.092 82 S CB 0.190 63.525 63.200 0.225 0.000 0.998 82 S HN 0.395 nan 8.310 nan 0.000 0.478 83 T N 4.411 119.228 114.554 0.437 0.000 2.674 83 T HA -0.112 4.238 4.350 0.001 0.000 0.265 83 T C 1.200 176.095 174.700 0.325 0.000 1.039 83 T CA 1.727 64.090 62.100 0.438 0.000 1.150 83 T CB -0.519 68.522 68.868 0.289 0.000 0.864 83 T HN 0.874 nan 8.240 nan 0.000 0.427 84 W N 1.499 122.887 121.300 0.146 0.000 2.332 84 W HA -0.132 4.529 4.660 0.001 0.000 0.321 84 W C 2.044 178.652 176.519 0.149 0.000 1.219 84 W CA 0.878 58.275 57.345 0.088 0.000 1.277 84 W CB -0.752 28.648 29.460 -0.100 0.000 1.161 84 W HN 0.136 nan 8.180 nan 0.000 0.476 85 L N 0.755 122.223 121.223 0.409 0.000 2.013 85 L HA -0.238 4.102 4.340 0.001 0.000 0.212 85 L C 2.362 179.214 176.870 -0.029 0.000 1.073 85 L CA 2.889 57.858 54.840 0.214 0.000 0.753 85 L CB -1.349 40.871 42.059 0.269 0.000 0.890 85 L HN 0.007 nan 8.230 nan 0.000 0.432 86 T N -0.305 114.294 114.554 0.075 0.000 2.746 86 T HA -0.177 4.174 4.350 0.001 0.000 0.267 86 T C 1.886 176.536 174.700 -0.083 0.000 1.039 86 T CA 1.377 63.514 62.100 0.062 0.000 1.142 86 T CB -0.574 68.436 68.868 0.236 0.000 0.866 86 T HN 0.536 nan 8.240 nan 0.000 0.444 87 A N 0.354 123.129 122.820 -0.075 0.000 1.930 87 A HA -0.075 4.246 4.320 0.001 0.000 0.217 87 A C 2.107 179.492 177.584 -0.331 0.000 1.175 87 A CA 1.304 53.224 52.037 -0.196 0.000 0.627 87 A CB -0.915 17.997 19.000 -0.147 0.000 0.815 87 A HN 0.545 nan 8.150 nan 0.000 0.443 88 Y N 0.507 120.493 120.300 -0.525 0.000 2.200 88 Y HA -0.132 4.419 4.550 0.001 0.000 0.290 88 Y C 2.393 177.964 175.900 -0.549 0.000 1.137 88 Y CA 1.441 59.178 58.100 -0.607 0.000 1.163 88 Y CB -0.410 37.486 38.460 -0.941 0.000 0.988 88 Y HN 0.068 nan 8.280 nan 0.000 0.518 89 V N -0.980 118.534 119.914 -0.666 0.000 2.332 89 V HA -0.324 3.797 4.120 0.001 0.000 0.248 89 V C 2.368 177.913 176.094 -0.914 0.000 1.055 89 V CA 1.820 63.505 62.300 -1.025 0.000 1.038 89 V CB -0.900 30.113 31.823 -1.350 0.000 0.651 89 V HN 0.304 nan 8.190 nan 0.000 0.450 90 V N -0.190 119.384 119.914 -0.566 0.000 2.343 90 V HA -0.286 3.835 4.120 0.001 0.000 0.247 90 V C 2.431 178.346 176.094 -0.300 0.000 1.051 90 V CA 2.278 64.380 62.300 -0.329 0.000 1.036 90 V CB -0.711 30.980 31.823 -0.219 0.000 0.654 90 V HN 0.546 nan 8.190 nan 0.000 0.451 91 K N 0.069 120.208 120.400 -0.436 0.000 2.032 91 K HA -0.178 4.142 4.320 0.001 0.000 0.209 91 K C 2.083 178.494 176.600 -0.314 0.000 1.048 91 K CA 1.929 57.969 56.287 -0.412 0.000 0.927 91 K CB -0.204 31.940 32.500 -0.593 0.000 0.712 91 K HN 0.361 nan 8.250 nan 0.000 0.441 92 V N 1.019 120.626 119.914 -0.511 0.000 2.283 92 V HA -0.210 3.910 4.120 0.001 0.000 0.243 92 V C 2.297 178.474 176.094 0.138 0.000 1.039 92 V CA 1.514 63.709 62.300 -0.175 0.000 1.016 92 V CB -0.618 30.992 31.823 -0.354 0.000 0.650 92 V HN 0.198 nan 8.190 nan 0.000 0.449 93 F N 1.226 121.077 119.950 -0.164 0.000 2.126 93 F HA -0.162 4.366 4.527 0.002 0.000 0.299 93 F C 2.760 178.513 175.800 -0.079 0.000 1.096 93 F CA 1.502 59.447 58.000 -0.092 0.000 1.255 93 F CB -1.439 37.525 39.000 -0.061 0.000 0.997 93 F HN 0.098 nan 8.300 nan 0.000 0.479 94 S N 0.189 115.960 115.700 0.118 0.000 2.383 94 S HA -0.183 4.287 4.470 0.001 0.000 0.229 94 S C 2.158 176.778 174.600 0.033 0.000 1.030 94 S CA 1.031 59.260 58.200 0.048 0.000 1.002 94 S CB -0.615 62.589 63.200 0.008 0.000 0.829 94 S HN 0.384 nan 8.310 nan 0.000 0.467 95 L N 0.662 121.913 121.223 0.047 0.000 2.313 95 L HA 0.149 4.489 4.340 0.001 0.000 0.214 95 L C 1.894 178.757 176.870 -0.013 0.000 1.119 95 L CA 0.795 55.633 54.840 -0.004 0.000 0.809 95 L CB -0.264 41.785 42.059 -0.017 0.000 0.933 95 L HN 0.300 nan 8.230 nan 0.000 0.449 96 A N -1.150 121.676 122.820 0.011 0.000 2.307 96 A HA 0.119 4.440 4.320 0.001 0.000 0.218 96 A C 1.967 179.506 177.584 -0.075 0.000 1.228 96 A CA 0.594 52.617 52.037 -0.022 0.000 0.857 96 A CB -0.630 18.351 19.000 -0.031 0.000 0.897 96 A HN 0.351 nan 8.150 nan 0.000 0.495 97 V N -1.647 118.231 119.914 -0.060 0.000 2.453 97 V HA -0.288 3.833 4.120 0.001 0.000 0.252 97 V C 1.307 177.357 176.094 -0.073 0.000 1.068 97 V CA 2.473 64.722 62.300 -0.083 0.000 1.070 97 V CB -1.168 30.627 31.823 -0.046 0.000 0.664 97 V HN 0.605 nan 8.190 nan 0.000 0.461 98 N N -0.283 118.396 118.700 -0.035 0.000 2.336 98 N HA 0.342 5.082 4.740 0.001 0.000 0.189 98 N C 1.424 176.911 175.510 -0.039 0.000 1.113 98 N CA 0.208 53.241 53.050 -0.029 0.000 0.858 98 N CB 0.191 38.678 38.487 0.001 0.000 0.970 98 N HN 0.454 nan 8.380 nan 0.000 0.471 99 L N 0.156 121.349 121.223 -0.051 0.000 2.286 99 L HA 0.335 4.675 4.340 0.001 0.000 0.203 99 L C 0.702 177.515 176.870 -0.095 0.000 1.068 99 L CA 0.463 55.270 54.840 -0.055 0.000 0.811 99 L CB 0.077 42.120 42.059 -0.026 0.000 0.989 99 L HN 0.150 nan 8.230 nan 0.000 0.467 100 I N -4.560 115.923 120.570 -0.145 0.000 3.279 100 I HA 0.660 4.831 4.170 0.001 0.000 0.315 100 I C -0.686 175.279 176.117 -0.253 0.000 1.187 100 I CA -1.254 59.931 61.300 -0.191 0.000 0.953 100 I CB 1.906 39.767 38.000 -0.232 0.000 1.279 100 I HN -0.261 nan 8.210 nan 0.000 0.465 101 A N 3.512 126.172 122.820 -0.267 0.000 2.437 101 A HA 0.567 4.888 4.320 0.001 0.000 0.303 101 A C -0.292 177.005 177.584 -0.480 0.000 1.324 101 A CA -0.220 51.659 52.037 -0.265 0.000 0.983 101 A CB -0.547 18.361 19.000 -0.154 0.000 1.142 101 A HN 0.455 nan 8.150 nan 0.000 0.541 102 I N 2.718 123.019 120.570 -0.448 0.000 2.315 102 I HA 0.130 4.301 4.170 0.001 0.000 0.291 102 I C 0.121 176.135 176.117 -0.171 0.000 1.006 102 I CA -0.542 60.433 61.300 -0.541 0.000 1.265 102 I CB 1.180 38.951 38.000 -0.383 0.000 1.387 102 I HN 0.609 nan 8.210 nan 0.000 0.475 103 D N 4.430 124.835 120.400 0.008 0.000 2.358 103 D HA 0.063 4.704 4.640 0.001 0.000 0.258 103 D C 1.101 177.464 176.300 0.105 0.000 1.223 103 D CA 0.341 54.397 54.000 0.093 0.000 0.886 103 D CB 1.046 41.950 40.800 0.173 0.000 1.120 103 D HN 0.421 nan 8.370 nan 0.000 0.482 104 S N 3.217 118.954 115.700 0.063 0.000 2.387 104 S HA -0.229 4.242 4.470 0.001 0.000 0.230 104 S C 1.762 176.416 174.600 0.091 0.000 1.035 104 S CA 0.955 59.196 58.200 0.068 0.000 1.014 104 S CB -0.107 63.118 63.200 0.041 0.000 0.836 104 S HN 0.614 nan 8.310 nan 0.000 0.466 105 Q N 0.587 120.440 119.800 0.088 0.000 2.061 105 Q HA -0.084 4.257 4.340 0.001 0.000 0.204 105 Q C 2.488 178.561 176.000 0.122 0.000 0.984 105 Q CA 1.209 57.065 55.803 0.088 0.000 0.846 105 Q CB -0.910 27.871 28.738 0.071 0.000 0.902 105 Q HN 0.486 nan 8.270 nan 0.000 0.421 106 V N 1.220 121.236 119.914 0.170 0.000 2.261 106 V HA -0.247 3.874 4.120 0.001 0.000 0.246 106 V C 2.400 178.661 176.094 0.278 0.000 1.047 106 V CA 1.571 64.020 62.300 0.247 0.000 1.015 106 V CB -0.757 31.287 31.823 0.368 0.000 0.642 106 V HN 0.205 nan 8.190 nan 0.000 0.446 107 L N 0.242 121.627 121.223 0.271 0.000 1.970 107 L HA -0.200 4.141 4.340 0.001 0.000 0.212 107 L C 2.405 179.363 176.870 0.147 0.000 1.071 107 L CA 2.469 57.444 54.840 0.225 0.000 0.751 107 L CB -0.842 41.326 42.059 0.182 0.000 0.889 107 L HN 0.418 nan 8.230 nan 0.000 0.432 108 c N -0.068 118.603 118.600 0.118 0.000 2.432 108 c HA 0.042 4.613 4.570 0.001 0.000 0.282 108 c C 2.718 176.873 174.090 0.109 0.000 1.388 108 c CA 0.235 56.620 56.329 0.093 0.000 1.777 108 c CB -2.068 40.485 42.510 0.071 0.000 1.882 108 c HN 0.767 nan 8.230 nan 0.000 0.520 109 G N 0.857 109.731 108.800 0.123 0.000 2.402 109 G HA2 -0.011 3.950 3.960 0.001 0.000 0.216 109 G HA3 -0.011 3.950 3.960 0.001 0.000 0.216 109 G C 1.881 176.882 174.900 0.167 0.000 1.162 109 G CA 0.984 46.157 45.100 0.123 0.000 0.777 109 G HN 0.588 nan 8.290 nan 0.000 0.539 110 A N 0.123 123.055 122.820 0.186 0.000 1.902 110 A HA 0.083 4.404 4.320 0.001 0.000 0.217 110 A C 2.610 180.338 177.584 0.239 0.000 1.181 110 A CA 1.785 53.963 52.037 0.234 0.000 0.623 110 A CB -0.704 18.438 19.000 0.236 0.000 0.818 110 A HN 0.245 nan 8.150 nan 0.000 0.443 111 V N 0.216 120.218 119.914 0.146 0.000 2.287 111 V HA -0.309 3.811 4.120 0.001 0.000 0.248 111 V C 2.573 178.744 176.094 0.127 0.000 1.053 111 V CA 2.561 64.918 62.300 0.096 0.000 1.027 111 V CB -0.657 31.199 31.823 0.055 0.000 0.646 111 V HN 0.719 nan 8.190 nan 0.000 0.447 112 K N -1.149 119.335 120.400 0.140 0.000 2.032 112 K HA -0.285 4.035 4.320 0.001 0.000 0.209 112 K C 1.975 178.673 176.600 0.164 0.000 1.048 112 K CA 2.274 58.639 56.287 0.129 0.000 0.927 112 K CB -0.419 32.151 32.500 0.117 0.000 0.712 112 K HN 0.553 nan 8.250 nan 0.000 0.441 113 W N 1.347 122.676 121.300 0.048 0.000 2.335 113 W HA -0.212 4.449 4.660 0.002 0.000 0.311 113 W C 1.417 177.983 176.519 0.079 0.000 1.213 113 W CA 1.689 59.066 57.345 0.053 0.000 1.274 113 W CB -0.342 29.145 29.460 0.045 0.000 1.148 113 W HN 0.062 nan 8.180 nan 0.000 0.498 114 L N 0.104 121.391 121.223 0.108 0.000 2.012 114 L HA -0.267 4.074 4.340 0.001 0.000 0.210 114 L C 2.490 179.386 176.870 0.044 0.000 1.073 114 L CA 1.710 56.510 54.840 -0.068 0.000 0.748 114 L CB -0.876 41.203 42.059 0.033 0.000 0.891 114 L HN 0.036 nan 8.230 nan 0.000 0.431 115 I N -0.479 120.154 120.570 0.104 0.000 2.163 115 I HA -0.286 3.884 4.170 0.001 0.000 0.240 115 I C 2.229 178.327 176.117 -0.032 0.000 1.081 115 I CA 1.361 62.731 61.300 0.116 0.000 1.353 115 I CB -0.230 37.827 38.000 0.094 0.000 1.054 115 I HN 0.202 nan 8.210 nan 0.000 0.407 116 L N -0.192 120.991 121.223 -0.067 0.000 2.313 116 L HA -0.044 4.297 4.340 0.001 0.000 0.214 116 L C 2.086 178.853 176.870 -0.172 0.000 1.119 116 L CA 0.770 55.554 54.840 -0.093 0.000 0.809 116 L CB -0.382 41.652 42.059 -0.041 0.000 0.933 116 L HN 0.277 nan 8.230 nan 0.000 0.449 117 E N -0.434 119.569 120.200 -0.329 0.000 2.364 117 E HA 0.066 4.417 4.350 0.001 0.000 0.203 117 E C 1.222 177.587 176.600 -0.393 0.000 0.888 117 E CA 0.315 56.464 56.400 -0.419 0.000 0.989 117 E CB 0.513 29.762 29.700 -0.752 0.000 0.985 117 E HN 0.199 nan 8.360 nan 0.000 0.499 118 K N 0.801 120.966 120.400 -0.392 0.000 2.387 118 K HA 0.201 4.521 4.320 0.001 0.000 0.203 118 K C 0.290 176.816 176.600 -0.123 0.000 1.030 118 K CA -0.031 56.128 56.287 -0.213 0.000 1.099 118 K CB 1.294 33.669 32.500 -0.209 0.000 0.863 118 K HN 0.062 nan 8.250 nan 0.000 0.529 119 Q N 1.625 121.266 119.800 -0.265 0.000 2.307 119 Q HA 0.208 4.549 4.340 0.001 0.000 0.262 119 Q C -0.792 174.979 176.000 -0.382 0.000 0.961 119 Q CA -0.353 55.098 55.803 -0.587 0.000 0.882 119 Q CB 1.119 29.373 28.738 -0.807 0.000 1.264 119 Q HN -0.038 nan 8.270 nan 0.000 0.446 120 K N 3.832 124.006 120.400 -0.377 0.000 2.120 120 K HA 0.166 4.486 4.320 0.001 0.000 0.245 120 K C -1.876 174.581 176.600 -0.237 0.000 1.024 120 K CA -1.625 54.506 56.287 -0.259 0.000 0.906 120 K CB 0.354 32.707 32.500 -0.245 0.000 1.051 120 K HN 0.400 nan 8.250 nan 0.000 0.491 121 P HA -0.191 nan 4.420 nan 0.000 0.218 121 P C 0.255 177.488 177.300 -0.111 0.000 1.148 121 P CA 1.357 64.385 63.100 -0.119 0.000 0.822 121 P CB 0.058 31.709 31.700 -0.082 0.000 0.784 122 D N -2.062 118.265 120.400 -0.122 0.000 2.363 122 D HA 0.048 4.689 4.640 0.001 0.000 0.226 122 D C 1.447 177.683 176.300 -0.107 0.000 1.020 122 D CA 0.821 54.778 54.000 -0.071 0.000 0.892 122 D CB -0.923 39.858 40.800 -0.030 0.000 0.900 122 D HN 0.248 nan 8.370 nan 0.000 0.531 123 G N -0.651 108.013 108.800 -0.227 0.000 2.194 123 G HA2 -0.264 3.697 3.960 0.001 0.000 0.236 123 G HA3 -0.264 3.697 3.960 0.001 0.000 0.236 123 G C 0.217 174.819 174.900 -0.497 0.000 0.987 123 G CA 0.081 45.010 45.100 -0.284 0.000 0.635 123 G HN 0.383 nan 8.290 nan 0.000 0.520 124 V N 1.550 121.091 119.914 -0.621 0.000 2.637 124 V HA 0.488 4.609 4.120 0.001 0.000 0.296 124 V C 0.529 176.298 176.094 -0.541 0.000 1.046 124 V CA 0.119 62.005 62.300 -0.688 0.000 1.066 124 V CB 0.714 32.052 31.823 -0.808 0.000 0.968 124 V HN 0.199 nan 8.190 nan 0.000 0.483 125 F N 3.472 123.316 119.950 -0.176 0.000 2.408 125 F HA 0.475 5.002 4.527 0.001 0.000 0.344 125 F C 0.378 176.134 175.800 -0.073 0.000 1.112 125 F CA -0.060 57.881 58.000 -0.098 0.000 1.096 125 F CB 1.302 40.283 39.000 -0.031 0.000 1.129 125 F HN 0.471 nan 8.300 nan 0.000 0.486 126 Q N 2.328 122.183 119.800 0.091 0.000 2.306 126 Q HA 0.398 4.739 4.340 0.001 0.000 0.265 126 Q C -1.326 174.734 176.000 0.100 0.000 1.022 126 Q CA -0.980 54.856 55.803 0.055 0.000 0.853 126 Q CB 1.919 30.648 28.738 -0.015 0.000 1.327 126 Q HN 0.591 nan 8.270 nan 0.000 0.449 127 E N 2.203 122.464 120.200 0.103 0.000 2.113 127 E HA 0.158 4.509 4.350 0.001 0.000 0.273 127 E C -0.897 175.764 176.600 0.102 0.000 0.924 127 E CA -0.195 56.284 56.400 0.131 0.000 0.764 127 E CB 1.093 30.874 29.700 0.134 0.000 1.104 127 E HN 0.601 nan 8.360 nan 0.000 0.406 128 D N 3.256 123.730 120.400 0.124 0.000 2.389 128 D HA 0.180 4.821 4.640 0.001 0.000 0.206 128 D C -0.384 175.979 176.300 0.105 0.000 1.055 128 D CA 0.320 54.380 54.000 0.101 0.000 0.856 128 D CB 0.757 41.620 40.800 0.103 0.000 0.957 128 D HN 0.368 nan 8.370 nan 0.000 0.509 129 A N 1.781 124.678 122.820 0.128 0.000 2.984 129 A HA 0.472 4.792 4.320 0.001 0.000 0.320 129 A C -2.751 174.894 177.584 0.102 0.000 1.142 129 A CA -1.102 51.001 52.037 0.110 0.000 0.772 129 A CB 0.844 19.920 19.000 0.127 0.000 1.195 129 A HN -0.215 nan 8.150 nan 0.000 0.459 130 P HA 0.152 nan 4.420 nan 0.000 0.265 130 P C 0.626 177.933 177.300 0.013 0.000 1.187 130 P CA 0.150 63.265 63.100 0.024 0.000 0.766 130 P CB 0.663 32.355 31.700 -0.014 0.000 0.820 131 V N 1.885 121.785 119.914 -0.023 0.000 2.740 131 V HA 0.044 4.165 4.120 0.001 0.000 0.303 131 V C 1.445 177.504 176.094 -0.059 0.000 1.054 131 V CA 0.172 62.455 62.300 -0.028 0.000 1.106 131 V CB -0.270 31.509 31.823 -0.073 0.000 0.957 131 V HN 0.453 nan 8.190 nan 0.000 0.486 132 I N 1.756 122.311 120.570 -0.026 0.000 2.179 132 I HA -0.113 4.057 4.170 0.001 0.000 0.242 132 I C 1.519 177.527 176.117 -0.183 0.000 1.088 132 I CA 1.226 62.481 61.300 -0.074 0.000 1.357 132 I CB -0.456 37.528 38.000 -0.028 0.000 1.051 132 I HN 0.727 nan 8.210 nan 0.000 0.409 133 H N 3.281 122.297 119.070 -0.089 0.000 3.198 133 H HA 0.063 4.619 4.556 0.001 0.000 0.255 133 H C 0.935 176.137 175.328 -0.211 0.000 1.729 133 H CA -0.002 55.977 56.048 -0.115 0.000 1.495 133 H CB 0.337 30.032 29.762 -0.111 0.000 1.807 133 H HN 0.384 nan 8.280 nan 0.000 0.554 134 Q N 1.159 120.866 119.800 -0.156 0.000 2.297 134 Q HA -0.147 4.194 4.340 0.001 0.000 0.208 134 Q C 1.924 177.792 176.000 -0.221 0.000 0.981 134 Q CA 0.843 56.517 55.803 -0.215 0.000 0.876 134 Q CB 0.202 28.848 28.738 -0.152 0.000 0.921 134 Q HN 0.744 nan 8.270 nan 0.000 0.446 135 E N 0.452 120.555 120.200 -0.162 0.000 2.347 135 E HA -0.166 4.185 4.350 0.001 0.000 0.196 135 E C 1.712 178.162 176.600 -0.250 0.000 1.008 135 E CA 0.761 57.035 56.400 -0.211 0.000 0.852 135 E CB -0.384 29.063 29.700 -0.422 0.000 0.783 135 E HN 0.536 nan 8.360 nan 0.000 0.505 136 M N 0.399 119.831 119.600 -0.279 0.000 2.595 136 M HA 0.195 4.675 4.480 0.001 0.000 0.248 136 M C 1.885 177.901 176.300 -0.472 0.000 1.119 136 M CA 0.672 55.794 55.300 -0.296 0.000 1.079 136 M CB -0.428 32.035 32.600 -0.227 0.000 1.472 136 M HN 0.121 nan 8.290 nan 0.000 0.501 137 I N -2.316 117.859 120.570 -0.660 0.000 3.883 137 I HA 0.530 4.701 4.170 0.001 0.000 0.326 137 I C 1.034 176.905 176.117 -0.410 0.000 1.283 137 I CA 0.089 60.870 61.300 -0.866 0.000 1.161 137 I CB -0.649 36.514 38.000 -1.396 0.000 1.012 137 I HN 0.421 nan 8.210 nan 0.000 0.421 138 G N 1.976 110.627 108.800 -0.249 0.000 2.596 138 G HA2 -0.384 3.576 3.960 0.001 0.000 0.295 138 G HA3 -0.384 3.576 3.960 0.001 0.000 0.295 138 G C 0.901 175.342 174.900 -0.766 0.000 1.240 138 G CA 0.300 45.285 45.100 -0.191 0.000 0.985 138 G HN 0.609 nan 8.290 nan 0.000 0.555 139 G N -0.807 107.365 108.800 -1.046 0.000 2.527 139 G HA2 0.100 4.060 3.960 0.001 0.000 0.219 139 G HA3 0.100 4.060 3.960 0.001 0.000 0.219 139 G C 1.761 175.853 174.900 -1.347 0.000 1.117 139 G CA 1.520 45.445 45.100 -1.959 0.000 0.759 139 G HN 0.704 nan 8.290 nan 0.000 0.556 140 L N -0.205 120.598 121.223 -0.699 0.000 2.376 140 L HA 0.163 4.503 4.340 0.001 0.000 0.219 140 L C 2.721 179.353 176.870 -0.397 0.000 1.133 140 L CA 0.850 55.454 54.840 -0.394 0.000 0.816 140 L CB -0.244 41.648 42.059 -0.278 0.000 0.933 140 L HN 0.181 nan 8.230 nan 0.000 0.449 141 R N -0.059 120.161 120.500 -0.466 0.000 2.120 141 R HA -0.137 4.203 4.340 0.001 0.000 0.234 141 R C 0.892 177.075 176.300 -0.195 0.000 1.123 141 R CA 0.525 56.450 56.100 -0.292 0.000 0.975 141 R CB -0.180 30.005 30.300 -0.193 0.000 0.866 141 R HN 0.300 nan 8.270 nan 0.000 0.446 142 N N 1.406 119.961 118.700 -0.242 0.000 2.416 142 N HA -0.056 4.685 4.740 0.001 0.000 0.265 142 N C -0.605 174.838 175.510 -0.112 0.000 1.195 142 N CA 0.367 53.343 53.050 -0.123 0.000 0.943 142 N CB 0.489 38.902 38.487 -0.124 0.000 1.115 142 N HN 0.196 nan 8.380 nan 0.000 0.481 143 N N 2.163 120.824 118.700 -0.065 0.000 2.651 143 N HA -0.094 4.647 4.740 0.001 0.000 0.193 143 N C -0.534 174.964 175.510 -0.019 0.000 1.149 143 N CA 0.406 53.430 53.050 -0.043 0.000 0.933 143 N CB -0.011 38.459 38.487 -0.028 0.000 0.974 143 N HN 0.505 nan 8.380 nan 0.000 0.448 144 N N 1.695 120.385 118.700 -0.017 0.000 2.497 144 N HA 0.039 4.780 4.740 0.001 0.000 0.271 144 N C -0.231 175.293 175.510 0.023 0.000 1.142 144 N CA 0.267 53.320 53.050 0.005 0.000 0.965 144 N CB 0.655 39.147 38.487 0.008 0.000 1.077 144 N HN 0.141 nan 8.380 nan 0.000 0.462 145 E N -0.314 119.910 120.200 0.039 0.000 2.416 145 E HA -0.296 4.055 4.350 0.001 0.000 0.249 145 E C 0.688 177.342 176.600 0.090 0.000 1.124 145 E CA 0.624 57.064 56.400 0.066 0.000 0.732 145 E CB -0.889 28.848 29.700 0.063 0.000 1.286 145 E HN 0.730 nan 8.360 nan 0.000 0.394 146 K N -0.273 120.170 120.400 0.071 0.000 2.057 146 K HA -0.203 4.118 4.320 0.001 0.000 0.207 146 K C 1.287 177.958 176.600 0.118 0.000 1.049 146 K CA 1.754 58.086 56.287 0.074 0.000 0.931 146 K CB 0.028 32.551 32.500 0.039 0.000 0.714 146 K HN -0.010 nan 8.250 nan 0.000 0.440 147 D N 0.627 121.109 120.400 0.137 0.000 2.104 147 D HA -0.129 4.511 4.640 0.001 0.000 0.194 147 D C 2.039 178.513 176.300 0.290 0.000 0.994 147 D CA 1.369 55.468 54.000 0.165 0.000 0.830 147 D CB -0.061 40.857 40.800 0.198 0.000 0.959 147 D HN 0.211 nan 8.370 nan 0.000 0.452 148 M N 0.236 120.037 119.600 0.335 0.000 2.099 148 M HA -0.039 4.442 4.480 0.001 0.000 0.262 148 M C 2.347 178.787 176.300 0.234 0.000 1.067 148 M CA 0.961 56.453 55.300 0.322 0.000 1.124 148 M CB -1.115 31.592 32.600 0.179 0.000 1.353 148 M HN -0.016 nan 8.290 nan 0.000 0.410 149 A N 0.192 123.129 122.820 0.195 0.000 1.877 149 A HA -0.174 4.147 4.320 0.001 0.000 0.216 149 A C 2.221 179.943 177.584 0.231 0.000 1.186 149 A CA 1.514 53.673 52.037 0.202 0.000 0.620 149 A CB -0.954 18.184 19.000 0.230 0.000 0.822 149 A HN 0.414 nan 8.150 nan 0.000 0.443 150 L N -0.372 120.984 121.223 0.221 0.000 2.056 150 L HA -0.077 4.264 4.340 0.001 0.000 0.207 150 L C 2.479 179.522 176.870 0.288 0.000 1.078 150 L CA 2.748 57.744 54.840 0.260 0.000 0.749 150 L CB -1.045 41.141 42.059 0.211 0.000 0.901 150 L HN 0.371 nan 8.230 nan 0.000 0.433 151 T N -0.070 114.652 114.554 0.281 0.000 2.746 151 T HA -0.170 4.181 4.350 0.001 0.000 0.267 151 T C 1.907 176.759 174.700 0.253 0.000 1.039 151 T CA 1.345 63.654 62.100 0.348 0.000 1.142 151 T CB -0.530 68.528 68.868 0.317 0.000 0.866 151 T HN 0.519 nan 8.240 nan 0.000 0.444 152 A N 1.071 124.009 122.820 0.198 0.000 1.877 152 A HA -0.037 4.284 4.320 0.001 0.000 0.216 152 A C 2.014 179.617 177.584 0.031 0.000 1.186 152 A CA 1.425 53.513 52.037 0.085 0.000 0.620 152 A CB -1.024 18.003 19.000 0.045 0.000 0.822 152 A HN 0.478 nan 8.150 nan 0.000 0.443 153 F N 0.860 120.792 119.950 -0.031 0.000 2.069 153 F HA -0.194 4.333 4.527 0.001 0.000 0.298 153 F C 2.260 177.988 175.800 -0.120 0.000 1.113 153 F CA 2.254 60.229 58.000 -0.042 0.000 1.214 153 F CB -0.362 38.673 39.000 0.059 0.000 0.978 153 F HN 0.033 nan 8.300 nan 0.000 0.474 154 V N 0.308 120.173 119.914 -0.080 0.000 2.358 154 V HA -0.264 3.857 4.120 0.001 0.000 0.246 154 V C 2.321 178.150 176.094 -0.442 0.000 1.047 154 V CA 1.592 63.645 62.300 -0.410 0.000 1.035 154 V CB -0.871 30.504 31.823 -0.747 0.000 0.658 154 V HN 0.420 nan 8.190 nan 0.000 0.452 155 L N 0.025 121.105 121.223 -0.238 0.000 2.079 155 L HA -0.147 4.194 4.340 0.001 0.000 0.210 155 L C 2.138 178.884 176.870 -0.207 0.000 1.081 155 L CA 1.867 56.629 54.840 -0.130 0.000 0.752 155 L CB -0.558 41.502 42.059 0.001 0.000 0.896 155 L HN 0.233 nan 8.230 nan 0.000 0.433 156 I N -1.476 118.936 120.570 -0.264 0.000 2.286 156 I HA -0.281 3.890 4.170 0.001 0.000 0.248 156 I C 2.338 178.291 176.117 -0.274 0.000 1.115 156 I CA 1.208 62.338 61.300 -0.283 0.000 1.392 156 I CB -0.328 37.542 38.000 -0.216 0.000 1.065 156 I HN 0.185 nan 8.210 nan 0.000 0.418 157 S N 0.795 116.269 115.700 -0.378 0.000 2.355 157 S HA -0.082 4.389 4.470 0.001 0.000 0.222 157 S C 1.987 176.452 174.600 -0.224 0.000 1.031 157 S CA 1.149 59.143 58.200 -0.342 0.000 0.993 157 S CB -0.315 62.612 63.200 -0.455 0.000 0.859 157 S HN 0.335 nan 8.310 nan 0.000 0.453 158 L N 1.441 122.533 121.223 -0.218 0.000 2.046 158 L HA -0.182 4.159 4.340 0.001 0.000 0.208 158 L C 2.712 179.523 176.870 -0.098 0.000 1.077 158 L CA 1.276 56.036 54.840 -0.134 0.000 0.747 158 L CB -0.728 41.267 42.059 -0.106 0.000 0.896 158 L HN 0.397 nan 8.230 nan 0.000 0.432 159 Q N -0.046 119.682 119.800 -0.120 0.000 2.119 159 Q HA -0.224 4.116 4.340 0.001 0.000 0.201 159 Q C 2.011 177.964 176.000 -0.079 0.000 0.972 159 Q CA 1.332 57.073 55.803 -0.102 0.000 0.847 159 Q CB -0.074 28.575 28.738 -0.147 0.000 0.903 159 Q HN 0.519 nan 8.270 nan 0.000 0.433 160 E N 0.325 120.475 120.200 -0.084 0.000 2.204 160 E HA -0.081 4.270 4.350 0.001 0.000 0.194 160 E C 1.138 177.720 176.600 -0.031 0.000 0.989 160 E CA 0.899 57.273 56.400 -0.043 0.000 0.824 160 E CB 0.148 29.828 29.700 -0.033 0.000 0.756 160 E HN 0.305 nan 8.360 nan 0.000 0.477 161 A N 0.092 122.886 122.820 -0.043 0.000 2.423 161 A HA 0.100 4.421 4.320 0.001 0.000 0.246 161 A C 1.568 179.144 177.584 -0.013 0.000 1.278 161 A CA -0.215 51.810 52.037 -0.021 0.000 0.903 161 A CB 0.036 19.023 19.000 -0.023 0.000 0.997 161 A HN -0.013 nan 8.150 nan 0.000 0.510 162 K N 0.506 120.894 120.400 -0.020 0.000 1.985 162 K HA -0.191 4.129 4.320 0.001 0.000 0.210 162 K C 1.080 177.678 176.600 -0.004 0.000 1.047 162 K CA 1.836 58.115 56.287 -0.013 0.000 0.932 162 K CB -0.149 32.338 32.500 -0.021 0.000 0.716 162 K HN 0.352 nan 8.250 nan 0.000 0.439 163 D N 0.811 121.209 120.400 -0.003 0.000 2.106 163 D HA -0.195 4.445 4.640 0.001 0.000 0.191 163 D C 1.947 178.250 176.300 0.005 0.000 0.997 163 D CA 1.409 55.410 54.000 0.001 0.000 0.834 163 D CB -0.255 40.546 40.800 0.002 0.000 0.956 163 D HN 0.305 nan 8.370 nan 0.000 0.448 164 I N 0.089 120.663 120.570 0.007 0.000 2.315 164 I HA -0.234 3.937 4.170 0.001 0.000 0.248 164 I C 1.964 178.091 176.117 0.017 0.000 1.117 164 I CA 0.755 62.062 61.300 0.011 0.000 1.404 164 I CB -0.007 38.002 38.000 0.015 0.000 1.071 164 I HN 0.052 nan 8.210 nan 0.000 0.419 165 c N -0.012 118.598 118.600 0.017 0.000 2.906 165 c HA 0.117 4.688 4.570 0.001 0.000 0.274 165 c C 2.287 176.389 174.090 0.019 0.000 1.257 165 c CA -0.559 55.784 56.329 0.023 0.000 1.695 165 c CB -0.800 41.728 42.510 0.029 0.000 1.958 165 c HN 0.434 nan 8.230 nan 0.000 0.619 166 E N 1.602 121.809 120.200 0.012 0.000 2.049 166 E HA -0.293 4.058 4.350 0.001 0.000 0.198 166 E C 1.917 178.525 176.600 0.012 0.000 1.007 166 E CA 1.638 58.044 56.400 0.010 0.000 0.809 166 E CB -0.047 29.656 29.700 0.005 0.000 0.749 166 E HN 0.510 nan 8.360 nan 0.000 0.450 167 E N 0.650 120.857 120.200 0.012 0.000 2.106 167 E HA -0.149 4.202 4.350 0.001 0.000 0.192 167 E C 1.903 178.513 176.600 0.016 0.000 0.984 167 E CA 1.191 57.598 56.400 0.012 0.000 0.806 167 E CB 0.067 29.774 29.700 0.010 0.000 0.750 167 E HN 0.259 nan 8.360 nan 0.000 0.458 168 Q N -0.893 118.920 119.800 0.021 0.000 2.297 168 Q HA 0.033 4.374 4.340 0.001 0.000 0.204 168 Q C -0.157 175.861 176.000 0.030 0.000 0.962 168 Q CA 0.659 56.478 55.803 0.027 0.000 0.879 168 Q CB 0.716 29.474 28.738 0.033 0.000 0.947 168 Q HN 0.035 nan 8.270 nan 0.000 0.462 169 V N 1.674 121.605 119.914 0.029 0.000 2.315 169 V HA 0.095 4.216 4.120 0.001 0.000 0.265 169 V C 0.306 176.413 176.094 0.023 0.000 1.019 169 V CA -0.403 61.916 62.300 0.031 0.000 0.824 169 V CB 0.787 32.633 31.823 0.039 0.000 1.072 169 V HN 0.277 nan 8.190 nan 0.000 0.448 170 N N 1.900 120.611 118.700 0.019 0.000 2.205 170 N HA -0.172 4.569 4.740 0.001 0.000 0.186 170 N C 1.829 177.345 175.510 0.011 0.000 1.015 170 N CA 1.541 54.599 53.050 0.013 0.000 0.862 170 N CB 0.142 38.635 38.487 0.010 0.000 0.986 170 N HN 0.717 nan 8.380 nan 0.000 0.429 171 S N 0.395 116.104 115.700 0.014 0.000 2.607 171 S HA 0.014 4.484 4.470 0.001 0.000 0.224 171 S C 1.639 176.250 174.600 0.017 0.000 0.969 171 S CA 0.004 58.210 58.200 0.011 0.000 0.927 171 S CB -0.040 63.165 63.200 0.008 0.000 0.772 171 S HN 0.140 nan 8.310 nan 0.000 0.533 172 L N 2.829 124.065 121.223 0.021 0.000 1.976 172 L HA 0.131 4.472 4.340 0.001 0.000 0.209 172 L C -0.967 175.914 176.870 0.018 0.000 1.071 172 L CA 1.615 56.469 54.840 0.024 0.000 0.746 172 L CB -1.585 40.485 42.059 0.019 0.000 0.890 172 L HN 0.122 nan 8.230 nan 0.000 0.432 173 P HA -0.128 nan 4.420 nan 0.000 0.216 173 P C 1.573 178.874 177.300 0.001 0.000 1.153 173 P CA 1.851 64.952 63.100 0.001 0.000 0.858 173 P CB -0.348 31.350 31.700 -0.002 0.000 0.789 174 G N -0.958 107.843 108.800 0.000 0.000 2.418 174 G HA2 -0.267 3.694 3.960 0.001 0.000 0.217 174 G HA3 -0.267 3.694 3.960 0.001 0.000 0.217 174 G C 1.855 176.753 174.900 -0.004 0.000 1.158 174 G CA 1.054 46.151 45.100 -0.006 0.000 0.771 174 G HN 0.289 nan 8.290 nan 0.000 0.545 175 S N 0.246 115.952 115.700 0.010 0.000 2.359 175 S HA -0.087 4.384 4.470 0.001 0.000 0.224 175 S C 2.422 177.055 174.600 0.055 0.000 1.035 175 S CA 1.213 59.431 58.200 0.030 0.000 1.018 175 S CB -0.301 62.954 63.200 0.092 0.000 0.876 175 S HN 0.369 nan 8.310 nan 0.000 0.448 176 I N 0.959 121.559 120.570 0.051 0.000 2.226 176 I HA -0.169 4.001 4.170 0.001 0.000 0.245 176 I C 2.560 178.690 176.117 0.021 0.000 1.100 176 I CA 1.546 62.871 61.300 0.041 0.000 1.374 176 I CB -0.802 37.202 38.000 0.007 0.000 1.057 176 I HN 0.337 nan 8.210 nan 0.000 0.413 177 T N 0.365 114.923 114.554 0.006 0.000 2.746 177 T HA -0.150 4.201 4.350 0.001 0.000 0.267 177 T C 2.028 176.730 174.700 0.005 0.000 1.039 177 T CA 1.000 63.098 62.100 -0.003 0.000 1.142 177 T CB -0.090 68.772 68.868 -0.009 0.000 0.866 177 T HN 0.113 nan 8.240 nan 0.000 0.444 178 K N 1.411 121.810 120.400 -0.002 0.000 2.002 178 K HA 0.084 4.405 4.320 0.001 0.000 0.209 178 K C 2.581 179.194 176.600 0.022 0.000 1.048 178 K CA 1.477 57.758 56.287 -0.010 0.000 0.930 178 K CB -0.844 31.620 32.500 -0.060 0.000 0.714 178 K HN 0.332 nan 8.250 nan 0.000 0.438 179 A N 0.448 123.284 122.820 0.027 0.000 1.902 179 A HA -0.103 4.217 4.320 0.001 0.000 0.217 179 A C 2.428 180.096 177.584 0.140 0.000 1.181 179 A CA 2.227 54.325 52.037 0.101 0.000 0.623 179 A CB -1.098 18.022 19.000 0.201 0.000 0.818 179 A HN 0.425 nan 8.150 nan 0.000 0.443 180 G N -0.280 108.563 108.800 0.072 0.000 2.422 180 G HA2 -0.246 3.715 3.960 0.001 0.000 0.218 180 G HA3 -0.246 3.715 3.960 0.001 0.000 0.218 180 G C 1.131 176.050 174.900 0.032 0.000 1.146 180 G CA 1.251 46.370 45.100 0.031 0.000 0.769 180 G HN 0.461 nan 8.290 nan 0.000 0.547 181 D N 0.013 120.440 120.400 0.045 0.000 2.097 181 D HA -0.111 4.529 4.640 0.001 0.000 0.195 181 D C 1.957 178.295 176.300 0.063 0.000 0.989 181 D CA 0.552 54.575 54.000 0.038 0.000 0.827 181 D CB -0.443 40.382 40.800 0.041 0.000 0.966 181 D HN 0.284 nan 8.370 nan 0.000 0.456 182 F N 1.329 121.271 119.950 -0.013 0.000 2.095 182 F HA -0.136 4.392 4.527 0.001 0.000 0.298 182 F C 2.127 177.944 175.800 0.029 0.000 1.104 182 F CA 1.172 59.172 58.000 -0.000 0.000 1.232 182 F CB -0.301 38.692 39.000 -0.011 0.000 0.987 182 F HN -0.103 nan 8.300 nan 0.000 0.475 183 L N -0.024 121.210 121.223 0.018 0.000 2.017 183 L HA -0.216 4.125 4.340 0.001 0.000 0.208 183 L C 2.541 179.385 176.870 -0.044 0.000 1.073 183 L CA 1.994 56.819 54.840 -0.024 0.000 0.745 183 L CB -0.960 41.150 42.059 0.084 0.000 0.894 183 L HN 0.233 nan 8.230 nan 0.000 0.432 184 E N 0.489 120.659 120.200 -0.050 0.000 2.085 184 E HA -0.256 4.095 4.350 0.001 0.000 0.194 184 E C 2.168 178.741 176.600 -0.045 0.000 0.994 184 E CA 1.293 57.659 56.400 -0.056 0.000 0.801 184 E CB 0.012 29.672 29.700 -0.068 0.000 0.743 184 E HN 0.456 nan 8.360 nan 0.000 0.453 185 A N 0.857 123.620 122.820 -0.095 0.000 1.969 185 A HA -0.123 4.198 4.320 0.001 0.000 0.218 185 A C 1.679 179.183 177.584 -0.133 0.000 1.169 185 A CA 1.366 53.340 52.037 -0.105 0.000 0.635 185 A CB -0.179 18.753 19.000 -0.113 0.000 0.810 185 A HN 0.298 nan 8.150 nan 0.000 0.445 186 N N -2.492 116.079 118.700 -0.215 0.000 2.184 186 N HA 0.048 4.789 4.740 0.001 0.000 0.206 186 N C 0.956 176.415 175.510 -0.086 0.000 1.151 186 N CA 0.019 52.949 53.050 -0.200 0.000 0.878 186 N CB 0.069 38.319 38.487 -0.396 0.000 1.014 186 N HN 0.552 nan 8.380 nan 0.000 0.512 187 Y N 2.064 122.286 120.300 -0.130 0.000 2.207 187 Y HA -0.111 4.440 4.550 0.001 0.000 0.287 187 Y C 2.182 178.065 175.900 -0.028 0.000 1.156 187 Y CA 1.555 59.617 58.100 -0.064 0.000 1.182 187 Y CB 0.113 38.544 38.460 -0.047 0.000 0.979 187 Y HN -0.063 nan 8.280 nan 0.000 0.521 188 M N -0.288 119.353 119.600 0.069 0.000 2.549 188 M HA -0.142 4.339 4.480 0.001 0.000 0.260 188 M C 0.985 177.256 176.300 -0.049 0.000 1.076 188 M CA 1.249 56.561 55.300 0.021 0.000 1.090 188 M CB -1.286 31.341 32.600 0.045 0.000 1.418 188 M HN 0.414 nan 8.290 nan 0.000 0.486 189 N N -0.252 118.404 118.700 -0.074 0.000 2.373 189 N HA 0.156 4.897 4.740 0.001 0.000 0.181 189 N C 0.042 175.500 175.510 -0.086 0.000 1.082 189 N CA -0.165 52.844 53.050 -0.068 0.000 0.885 189 N CB 0.304 38.757 38.487 -0.056 0.000 0.977 189 N HN 0.251 nan 8.380 nan 0.000 0.462 190 L N 1.351 122.485 121.223 -0.148 0.000 2.490 190 L HA -0.019 4.322 4.340 0.001 0.000 0.274 190 L C 1.117 177.930 176.870 -0.096 0.000 1.201 190 L CA 0.100 54.855 54.840 -0.142 0.000 0.869 190 L CB 0.609 42.511 42.059 -0.261 0.000 1.123 190 L HN 0.220 nan 8.230 nan 0.000 0.484 191 Q N 1.980 121.751 119.800 -0.048 0.000 2.391 191 Q HA 0.184 4.525 4.340 0.001 0.000 0.243 191 Q C 0.260 176.259 176.000 -0.001 0.000 0.874 191 Q CA 0.468 56.256 55.803 -0.026 0.000 0.950 191 Q CB 0.448 29.178 28.738 -0.013 0.000 1.103 191 Q HN 0.538 nan 8.270 nan 0.000 0.544 192 R N 0.756 121.270 120.500 0.023 0.000 2.340 192 R HA 0.248 4.589 4.340 0.001 0.000 0.300 192 R C 1.149 177.513 176.300 0.106 0.000 1.069 192 R CA -0.021 56.125 56.100 0.076 0.000 0.984 192 R CB 0.758 31.128 30.300 0.117 0.000 1.003 192 R HN -0.014 nan 8.270 nan 0.000 0.459 193 S N 1.906 117.688 115.700 0.137 0.000 2.399 193 S HA -0.199 4.271 4.470 0.001 0.000 0.231 193 S C 1.464 176.222 174.600 0.264 0.000 1.022 193 S CA 1.041 59.364 58.200 0.206 0.000 0.983 193 S CB -0.254 63.052 63.200 0.177 0.000 0.803 193 S HN 0.651 nan 8.310 nan 0.000 0.480 194 Y N 2.815 123.194 120.300 0.133 0.000 2.070 194 Y HA -0.237 4.313 4.550 0.001 0.000 0.280 194 Y C 2.572 178.521 175.900 0.081 0.000 1.148 194 Y CA 2.101 60.272 58.100 0.117 0.000 1.125 194 Y CB -0.995 37.509 38.460 0.073 0.000 0.975 194 Y HN 0.207 nan 8.280 nan 0.000 0.492 195 T N -0.394 114.264 114.554 0.173 0.000 2.788 195 T HA -0.181 4.169 4.350 0.001 0.000 0.268 195 T C 2.065 176.768 174.700 0.006 0.000 1.044 195 T CA 1.542 63.681 62.100 0.065 0.000 1.139 195 T CB -0.871 68.056 68.868 0.098 0.000 0.867 195 T HN 0.226 nan 8.240 nan 0.000 0.454 196 V N 1.688 121.621 119.914 0.030 0.000 2.332 196 V HA -0.193 3.928 4.120 0.001 0.000 0.248 196 V C 2.904 179.175 176.094 0.294 0.000 1.055 196 V CA 1.784 64.131 62.300 0.080 0.000 1.038 196 V CB -1.204 30.697 31.823 0.130 0.000 0.651 196 V HN 0.567 nan 8.190 nan 0.000 0.450 197 A N -0.464 122.437 122.820 0.135 0.000 1.855 197 A HA -0.164 4.157 4.320 0.001 0.000 0.215 197 A C 2.256 179.812 177.584 -0.046 0.000 1.191 197 A CA 1.959 54.007 52.037 0.019 0.000 0.613 197 A CB -0.520 18.366 19.000 -0.189 0.000 0.829 197 A HN 0.471 nan 8.150 nan 0.000 0.442 198 I N -0.589 119.810 120.570 -0.286 0.000 2.202 198 I HA -0.212 3.958 4.170 0.001 0.000 0.242 198 I C 2.640 178.644 176.117 -0.188 0.000 1.091 198 I CA 1.329 62.318 61.300 -0.519 0.000 1.368 198 I CB -0.130 37.370 38.000 -0.834 0.000 1.058 198 I HN 0.328 nan 8.210 nan 0.000 0.410 199 A N 0.281 123.087 122.820 -0.023 0.000 2.014 199 A HA -0.044 4.277 4.320 0.001 0.000 0.218 199 A C 2.288 179.932 177.584 0.100 0.000 1.163 199 A CA 1.343 53.442 52.037 0.102 0.000 0.652 199 A CB -1.284 17.863 19.000 0.245 0.000 0.808 199 A HN 0.523 nan 8.150 nan 0.000 0.449 200 G N -1.422 107.477 108.800 0.164 0.000 2.418 200 G HA2 -0.260 3.700 3.960 0.001 0.000 0.217 200 G HA3 -0.260 3.700 3.960 0.001 0.000 0.217 200 G C 1.536 176.274 174.900 -0.270 0.000 1.158 200 G CA 1.267 46.283 45.100 -0.140 0.000 0.771 200 G HN 0.521 nan 8.290 nan 0.000 0.545 201 Y N 2.158 122.297 120.300 -0.268 0.000 2.163 201 Y HA 0.068 4.618 4.550 0.001 0.000 0.288 201 Y C 2.877 178.679 175.900 -0.162 0.000 1.136 201 Y CA 0.889 58.866 58.100 -0.206 0.000 1.147 201 Y CB -0.815 37.608 38.460 -0.062 0.000 0.987 201 Y HN 0.247 nan 8.280 nan 0.000 0.509 202 A N 0.569 123.235 122.820 -0.257 0.000 1.883 202 A HA -0.199 4.122 4.320 0.001 0.000 0.217 202 A C 2.461 179.893 177.584 -0.253 0.000 1.186 202 A CA 2.054 53.904 52.037 -0.312 0.000 0.624 202 A CB -1.266 17.636 19.000 -0.163 0.000 0.822 202 A HN 0.538 nan 8.150 nan 0.000 0.444 203 L N -0.951 120.143 121.223 -0.214 0.000 2.017 203 L HA -0.210 4.131 4.340 0.001 0.000 0.208 203 L C 3.103 179.834 176.870 -0.232 0.000 1.073 203 L CA 1.137 55.841 54.840 -0.227 0.000 0.745 203 L CB -0.573 41.299 42.059 -0.312 0.000 0.894 203 L HN 0.460 nan 8.230 nan 0.000 0.432 204 A N -0.727 121.940 122.820 -0.256 0.000 2.019 204 A HA -0.240 4.081 4.320 0.001 0.000 0.219 204 A C 2.177 179.666 177.584 -0.158 0.000 1.164 204 A CA 1.364 53.274 52.037 -0.212 0.000 0.644 204 A CB -0.422 18.446 19.000 -0.221 0.000 0.805 204 A HN 0.491 nan 8.150 nan 0.000 0.449 205 Q N -1.131 118.545 119.800 -0.208 0.000 2.170 205 Q HA -0.060 4.281 4.340 0.001 0.000 0.203 205 Q C 1.641 177.558 176.000 -0.138 0.000 0.976 205 Q CA 1.501 57.184 55.803 -0.201 0.000 0.858 205 Q CB -0.186 28.348 28.738 -0.340 0.000 0.907 205 Q HN 0.738 nan 8.270 nan 0.000 0.433 206 M N -1.418 118.098 119.600 -0.138 0.000 2.428 206 M HA 0.178 4.659 4.480 0.001 0.000 0.239 206 M C 0.788 177.031 176.300 -0.094 0.000 1.121 206 M CA 0.412 55.651 55.300 -0.103 0.000 1.019 206 M CB 0.880 33.421 32.600 -0.098 0.000 1.485 206 M HN 0.302 nan 8.290 nan 0.000 0.484 207 G N 1.881 110.617 108.800 -0.106 0.000 2.179 207 G HA2 -0.292 3.669 3.960 0.001 0.000 0.257 207 G HA3 -0.292 3.669 3.960 0.001 0.000 0.257 207 G C 0.615 175.451 174.900 -0.107 0.000 1.010 207 G CA 0.258 45.300 45.100 -0.097 0.000 0.736 207 G HN 0.533 nan 8.290 nan 0.000 0.513 208 R N -1.174 119.247 120.500 -0.131 0.000 2.507 208 R HA 0.347 4.688 4.340 0.001 0.000 0.298 208 R C 0.357 176.543 176.300 -0.190 0.000 0.999 208 R CA -0.376 55.642 56.100 -0.137 0.000 1.082 208 R CB 0.445 30.673 30.300 -0.120 0.000 1.246 208 R HN 0.286 nan 8.270 nan 0.000 0.553 209 L N 1.712 122.803 121.223 -0.219 0.000 2.314 209 L HA 0.329 4.670 4.340 0.001 0.000 0.275 209 L C -0.801 175.954 176.870 -0.193 0.000 1.068 209 L CA 0.173 54.842 54.840 -0.286 0.000 0.894 209 L CB 0.121 41.956 42.059 -0.374 0.000 1.275 209 L HN -0.079 nan 8.230 nan 0.000 0.432 210 K N 2.149 122.460 120.400 -0.149 0.000 2.399 210 K HA 0.794 5.114 4.320 0.001 0.000 0.260 210 K C 0.538 177.103 176.600 -0.058 0.000 1.049 210 K CA -0.676 55.558 56.287 -0.089 0.000 0.890 210 K CB 1.241 33.696 32.500 -0.074 0.000 1.430 210 K HN 0.479 nan 8.250 nan 0.000 0.459 211 G N 1.659 110.440 108.800 -0.031 0.000 2.698 211 G HA2 -0.312 3.649 3.960 0.001 0.000 0.337 211 G HA3 -0.312 3.649 3.960 0.001 0.000 0.337 211 G C -1.133 173.772 174.900 0.008 0.000 1.286 211 G CA 0.774 45.867 45.100 -0.011 0.000 1.000 211 G HN 0.549 nan 8.290 nan 0.000 0.547 212 P HA -0.022 nan 4.420 nan 0.000 0.217 212 P C 2.255 179.604 177.300 0.080 0.000 1.150 212 P CA 1.876 65.002 63.100 0.042 0.000 0.832 212 P CB -0.097 31.625 31.700 0.037 0.000 0.787 213 L N -0.866 120.392 121.223 0.058 0.000 2.046 213 L HA -0.132 4.208 4.340 0.001 0.000 0.208 213 L C 2.751 179.682 176.870 0.101 0.000 1.077 213 L CA 1.355 56.247 54.840 0.087 0.000 0.747 213 L CB -1.887 40.074 42.059 -0.163 0.000 0.896 213 L HN -0.057 nan 8.230 nan 0.000 0.432 214 L N -0.102 121.132 121.223 0.018 0.000 2.046 214 L HA -0.207 4.133 4.340 0.001 0.000 0.208 214 L C 2.233 179.199 176.870 0.159 0.000 1.077 214 L CA 1.831 56.710 54.840 0.065 0.000 0.747 214 L CB -0.847 41.209 42.059 -0.005 0.000 0.896 214 L HN 0.407 nan 8.230 nan 0.000 0.432 215 N N -0.365 118.399 118.700 0.106 0.000 2.166 215 N HA -0.273 4.467 4.740 0.001 0.000 0.186 215 N C 1.988 177.569 175.510 0.118 0.000 1.019 215 N CA 1.709 54.813 53.050 0.090 0.000 0.856 215 N CB -0.222 38.300 38.487 0.058 0.000 0.993 215 N HN 0.431 nan 8.380 nan 0.000 0.426 216 K N -0.875 119.632 120.400 0.178 0.000 2.057 216 K HA -0.167 4.154 4.320 0.001 0.000 0.206 216 K C 1.904 178.651 176.600 0.245 0.000 1.050 216 K CA 1.095 57.493 56.287 0.185 0.000 0.935 216 K CB -0.368 32.269 32.500 0.228 0.000 0.715 216 K HN 0.241 nan 8.250 nan 0.000 0.439 217 F N 1.888 121.995 119.950 0.262 0.000 2.069 217 F HA -0.211 4.317 4.527 0.001 0.000 0.298 217 F C 1.672 177.662 175.800 0.316 0.000 1.113 217 F CA 1.571 59.773 58.000 0.337 0.000 1.214 217 F CB -0.343 38.799 39.000 0.236 0.000 0.978 217 F HN -0.036 nan 8.300 nan 0.000 0.474 218 L N -0.099 121.137 121.223 0.021 0.000 2.017 218 L HA -0.208 4.133 4.340 0.001 0.000 0.208 218 L C 2.583 179.323 176.870 -0.217 0.000 1.073 218 L CA 1.918 56.614 54.840 -0.239 0.000 0.745 218 L CB -1.429 40.501 42.059 -0.216 0.000 0.894 218 L HN 0.346 nan 8.230 nan 0.000 0.432 219 T N -5.013 109.479 114.554 -0.104 0.000 2.962 219 T HA -0.120 4.230 4.350 0.001 0.000 0.270 219 T C 1.690 176.261 174.700 -0.215 0.000 1.088 219 T CA 1.350 63.383 62.100 -0.113 0.000 1.127 219 T CB -0.541 68.299 68.868 -0.046 0.000 0.883 219 T HN 0.177 nan 8.240 nan 0.000 0.493 220 T N 2.196 116.595 114.554 -0.259 0.000 2.962 220 T HA 0.255 4.606 4.350 0.001 0.000 0.270 220 T C 1.107 175.401 174.700 -0.676 0.000 1.088 220 T CA 0.721 62.625 62.100 -0.327 0.000 1.127 220 T CB -0.578 68.198 68.868 -0.153 0.000 0.883 220 T HN 0.714 nan 8.240 nan 0.000 0.493 221 A N 2.138 124.310 122.820 -1.079 0.000 2.484 221 A HA 0.265 4.586 4.320 0.001 0.000 0.268 221 A C 0.374 177.546 177.584 -0.687 0.000 1.114 221 A CA -0.193 51.003 52.037 -1.401 0.000 0.780 221 A CB -0.127 17.854 19.000 -1.699 0.000 1.061 221 A HN 0.348 nan 8.150 nan 0.000 0.505 222 K N 2.748 122.807 120.400 -0.570 0.000 2.416 222 K HA 0.055 4.376 4.320 0.001 0.000 0.283 222 K C -0.339 176.066 176.600 -0.326 0.000 1.037 222 K CA 0.143 56.216 56.287 -0.357 0.000 0.995 222 K CB 0.068 32.392 32.500 -0.293 0.000 0.938 222 K HN 0.798 nan 8.250 nan 0.000 0.475 223 D N 3.845 124.105 120.400 -0.234 0.000 2.983 223 D HA -0.215 4.426 4.640 0.001 0.000 0.225 223 D C -0.447 175.710 176.300 -0.239 0.000 1.174 223 D CA 1.270 55.155 54.000 -0.192 0.000 0.831 223 D CB -0.410 40.301 40.800 -0.148 0.000 1.104 223 D HN 0.858 nan 8.370 nan 0.000 0.421 224 K N -1.852 118.373 120.400 -0.292 0.000 3.349 224 K HA -0.295 4.026 4.320 0.001 0.000 0.310 224 K C 0.871 177.228 176.600 -0.405 0.000 1.267 224 K CA 1.607 57.661 56.287 -0.388 0.000 0.920 224 K CB -1.875 30.310 32.500 -0.525 0.000 1.240 224 K HN 0.775 nan 8.250 nan 0.000 0.453 225 N N -0.297 118.212 118.700 -0.319 0.000 2.145 225 N HA 0.005 4.746 4.740 0.001 0.000 0.219 225 N C 0.047 175.397 175.510 -0.267 0.000 1.266 225 N CA -0.648 52.286 53.050 -0.194 0.000 0.902 225 N CB 0.627 39.055 38.487 -0.099 0.000 1.078 225 N HN 0.185 nan 8.380 nan 0.000 0.513 226 R N -0.509 119.700 120.500 -0.484 0.000 2.690 226 R HA 0.210 4.550 4.340 0.001 0.000 0.269 226 R C -2.065 173.996 176.300 -0.397 0.000 1.037 226 R CA -0.753 55.015 56.100 -0.553 0.000 0.877 226 R CB 0.665 30.005 30.300 -1.600 0.000 1.255 226 R HN 0.036 nan 8.270 nan 0.000 0.467 227 W N 2.196 123.269 121.300 -0.378 0.000 2.318 227 W HA 0.310 4.971 4.660 0.001 0.000 0.315 227 W C -0.439 175.984 176.519 -0.160 0.000 1.033 227 W CA -0.345 56.873 57.345 -0.212 0.000 1.275 227 W CB 1.968 31.353 29.460 -0.126 0.000 1.250 227 W HN 0.712 nan 8.180 nan 0.000 0.421 228 E N 1.541 121.742 120.200 0.001 0.000 2.393 228 E HA 0.515 4.865 4.350 0.001 0.000 0.273 228 E C -1.311 175.325 176.600 0.059 0.000 0.918 228 E CA -0.873 55.552 56.400 0.040 0.000 0.773 228 E CB 2.748 32.432 29.700 -0.027 0.000 1.275 228 E HN 0.033 nan 8.360 nan 0.000 0.451 229 D N 1.175 121.634 120.400 0.099 0.000 2.490 229 D HA 0.275 4.916 4.640 0.001 0.000 0.232 229 D C -2.280 174.058 176.300 0.062 0.000 1.053 229 D CA -1.692 52.359 54.000 0.084 0.000 0.914 229 D CB 2.007 42.883 40.800 0.126 0.000 1.431 229 D HN 0.324 nan 8.370 nan 0.000 0.483 230 P HA 0.210 nan 4.420 nan 0.000 0.249 230 P C -0.170 177.144 177.300 0.023 0.000 1.737 230 P CA 0.114 63.229 63.100 0.025 0.000 1.128 230 P CB 0.224 31.932 31.700 0.014 0.000 1.942 231 G N 1.909 110.720 108.800 0.019 0.000 2.635 231 G HA2 0.189 4.149 3.960 0.001 0.000 0.194 231 G HA3 0.189 4.149 3.960 0.001 0.000 0.194 231 G C -1.216 173.634 174.900 -0.083 0.000 1.198 231 G CA -0.722 44.368 45.100 -0.018 0.000 0.972 231 G HN 0.128 nan 8.290 nan 0.000 0.520 232 K N 1.094 121.351 120.400 -0.239 0.000 2.416 232 K HA 0.133 4.454 4.320 0.001 0.000 0.283 232 K C 1.269 177.745 176.600 -0.206 0.000 1.037 232 K CA 0.021 56.091 56.287 -0.362 0.000 0.995 232 K CB 1.371 33.351 32.500 -0.867 0.000 0.938 232 K HN 0.467 nan 8.250 nan 0.000 0.475 233 Q N 1.861 121.599 119.800 -0.104 0.000 2.181 233 Q HA -0.188 4.153 4.340 0.001 0.000 0.205 233 Q C 1.705 177.696 176.000 -0.014 0.000 0.980 233 Q CA 1.288 57.086 55.803 -0.008 0.000 0.862 233 Q CB -0.004 28.731 28.738 -0.005 0.000 0.905 233 Q HN 0.642 nan 8.270 nan 0.000 0.429 234 L N -0.493 120.668 121.223 -0.103 0.000 2.079 234 L HA -0.230 4.110 4.340 0.001 0.000 0.210 234 L C 2.100 179.065 176.870 0.158 0.000 1.081 234 L CA 1.115 55.912 54.840 -0.071 0.000 0.752 234 L CB -0.431 41.589 42.059 -0.066 0.000 0.896 234 L HN 0.328 nan 8.230 nan 0.000 0.433 235 Y N 0.024 120.341 120.300 0.028 0.000 2.224 235 Y HA -0.180 4.370 4.550 0.001 0.000 0.289 235 Y C 2.533 178.560 175.900 0.212 0.000 1.146 235 Y CA 0.571 58.726 58.100 0.093 0.000 1.182 235 Y CB -1.051 37.404 38.460 -0.010 0.000 0.983 235 Y HN 0.321 nan 8.280 nan 0.000 0.524 236 N N -0.248 118.648 118.700 0.327 0.000 2.188 236 N HA -0.110 4.631 4.740 0.001 0.000 0.184 236 N C 2.080 177.783 175.510 0.322 0.000 1.018 236 N CA 1.043 54.271 53.050 0.296 0.000 0.858 236 N CB -0.639 37.999 38.487 0.252 0.000 0.989 236 N HN 0.163 nan 8.380 nan 0.000 0.426 237 V N 1.532 121.607 119.914 0.268 0.000 2.358 237 V HA -0.173 3.948 4.120 0.001 0.000 0.246 237 V C 2.401 178.590 176.094 0.158 0.000 1.047 237 V CA 1.525 63.949 62.300 0.206 0.000 1.035 237 V CB -0.436 31.308 31.823 -0.133 0.000 0.658 237 V HN 0.372 nan 8.190 nan 0.000 0.452 238 E N 0.318 120.624 120.200 0.177 0.000 2.051 238 E HA -0.226 4.124 4.350 0.001 0.000 0.192 238 E C 2.259 179.001 176.600 0.237 0.000 0.991 238 E CA 1.409 57.928 56.400 0.198 0.000 0.799 238 E CB -0.198 29.703 29.700 0.335 0.000 0.748 238 E HN 0.540 nan 8.360 nan 0.000 0.449 239 A N 0.410 123.425 122.820 0.325 0.000 1.883 239 A HA -0.181 4.139 4.320 0.001 0.000 0.217 239 A C 2.407 180.058 177.584 0.112 0.000 1.186 239 A CA 2.181 54.351 52.037 0.222 0.000 0.624 239 A CB -1.071 18.107 19.000 0.296 0.000 0.822 239 A HN 0.355 nan 8.150 nan 0.000 0.444 240 T N 0.056 114.701 114.554 0.153 0.000 2.833 240 T HA -0.086 4.265 4.350 0.001 0.000 0.269 240 T C 2.184 176.897 174.700 0.023 0.000 1.054 240 T CA 1.563 63.731 62.100 0.113 0.000 1.135 240 T CB -0.251 68.734 68.868 0.195 0.000 0.869 240 T HN 0.486 nan 8.240 nan 0.000 0.466 241 S N 0.316 116.025 115.700 0.014 0.000 2.368 241 S HA -0.034 4.436 4.470 0.001 0.000 0.224 241 S C 1.708 176.196 174.600 -0.187 0.000 1.029 241 S CA 0.764 58.907 58.200 -0.095 0.000 0.988 241 S CB -0.405 62.712 63.200 -0.138 0.000 0.838 241 S HN 0.490 nan 8.310 nan 0.000 0.462 242 Y N 1.927 122.139 120.300 -0.147 0.000 2.181 242 Y HA -0.077 4.474 4.550 0.001 0.000 0.288 242 Y C 2.646 178.349 175.900 -0.329 0.000 1.146 242 Y CA 0.510 58.462 58.100 -0.246 0.000 1.164 242 Y CB -0.901 37.470 38.460 -0.148 0.000 0.982 242 Y HN 0.261 nan 8.280 nan 0.000 0.515 243 A N -0.342 122.352 122.820 -0.210 0.000 1.902 243 A HA -0.192 4.129 4.320 0.001 0.000 0.217 243 A C 2.204 179.649 177.584 -0.232 0.000 1.181 243 A CA 1.693 53.472 52.037 -0.431 0.000 0.623 243 A CB -1.103 16.976 19.000 -1.536 0.000 0.818 243 A HN 0.419 nan 8.150 nan 0.000 0.443 244 L N -0.204 120.916 121.223 -0.172 0.000 2.017 244 L HA -0.113 4.227 4.340 0.001 0.000 0.208 244 L C 2.259 179.089 176.870 -0.067 0.000 1.073 244 L CA 1.727 56.541 54.840 -0.042 0.000 0.745 244 L CB -0.603 41.449 42.059 -0.013 0.000 0.894 244 L HN 0.398 nan 8.230 nan 0.000 0.432 245 L N -0.607 120.482 121.223 -0.224 0.000 2.079 245 L HA -0.212 4.128 4.340 0.001 0.000 0.210 245 L C 2.652 179.366 176.870 -0.260 0.000 1.081 245 L CA 1.227 55.851 54.840 -0.361 0.000 0.752 245 L CB -0.875 40.637 42.059 -0.912 0.000 0.896 245 L HN 0.415 nan 8.230 nan 0.000 0.433 246 A N 0.025 122.704 122.820 -0.235 0.000 1.877 246 A HA -0.159 4.162 4.320 0.001 0.000 0.216 246 A C 2.234 179.755 177.584 -0.105 0.000 1.186 246 A CA 1.342 53.314 52.037 -0.109 0.000 0.620 246 A CB -0.682 18.092 19.000 -0.376 0.000 0.822 246 A HN 0.348 nan 8.150 nan 0.000 0.443 247 L N -0.631 120.580 121.223 -0.019 0.000 2.079 247 L HA -0.202 4.139 4.340 0.001 0.000 0.210 247 L C 2.525 179.390 176.870 -0.009 0.000 1.081 247 L CA 1.134 55.999 54.840 0.041 0.000 0.752 247 L CB -0.538 41.625 42.059 0.173 0.000 0.896 247 L HN 0.382 nan 8.230 nan 0.000 0.433 248 L N -1.001 120.260 121.223 0.063 0.000 2.093 248 L HA -0.197 4.144 4.340 0.001 0.000 0.208 248 L C 2.624 179.527 176.870 0.055 0.000 1.085 248 L CA 0.766 55.688 54.840 0.136 0.000 0.755 248 L CB -0.418 41.773 42.059 0.221 0.000 0.904 248 L HN 0.246 nan 8.230 nan 0.000 0.435 249 Q N 0.631 120.459 119.800 0.046 0.000 2.124 249 Q HA -0.140 4.200 4.340 0.001 0.000 0.202 249 Q C 2.057 178.027 176.000 -0.050 0.000 0.977 249 Q CA 1.604 57.431 55.803 0.040 0.000 0.850 249 Q CB -0.189 28.606 28.738 0.095 0.000 0.901 249 Q HN 0.472 nan 8.270 nan 0.000 0.429 250 L N -0.065 121.093 121.223 -0.108 0.000 2.478 250 L HA 0.041 4.381 4.340 0.001 0.000 0.223 250 L C 0.327 177.053 176.870 -0.241 0.000 1.140 250 L CA 0.402 55.151 54.840 -0.153 0.000 0.842 250 L CB -0.101 41.866 42.059 -0.153 0.000 0.953 250 L HN 0.194 nan 8.230 nan 0.000 0.452 251 K N -0.186 119.981 120.400 -0.389 0.000 3.069 251 K HA -0.229 4.091 4.320 0.001 0.000 0.267 251 K C 0.009 175.977 176.600 -1.054 0.000 1.082 251 K CA 0.721 56.433 56.287 -0.958 0.000 0.782 251 K CB -1.337 30.892 32.500 -0.452 0.000 1.230 251 K HN 0.168 nan 8.250 nan 0.000 0.488 252 D N 0.334 120.379 120.400 -0.591 0.000 2.896 252 D HA 0.095 4.736 4.640 0.001 0.000 0.240 252 D C 0.537 176.784 176.300 -0.088 0.000 1.193 252 D CA -0.491 53.367 54.000 -0.238 0.000 0.983 252 D CB -0.195 40.573 40.800 -0.054 0.000 1.074 252 D HN 0.095 nan 8.370 nan 0.000 0.496 253 F N 0.347 120.390 119.950 0.155 0.000 2.408 253 F HA -0.061 4.466 4.527 0.001 0.000 0.300 253 F C 1.689 177.595 175.800 0.176 0.000 1.090 253 F CA 0.547 58.647 58.000 0.167 0.000 1.427 253 F CB -0.403 38.670 39.000 0.122 0.000 1.070 253 F HN 0.195 nan 8.300 nan 0.000 0.549 254 D N -0.726 119.853 120.400 0.299 0.000 2.149 254 D HA -0.168 4.473 4.640 0.001 0.000 0.201 254 D C 1.867 178.307 176.300 0.233 0.000 0.972 254 D CA 0.940 55.080 54.000 0.234 0.000 0.835 254 D CB -0.510 40.403 40.800 0.189 0.000 0.966 254 D HN 0.234 nan 8.370 nan 0.000 0.476 255 F N 0.624 120.656 119.950 0.137 0.000 2.367 255 F HA -0.040 4.488 4.527 0.001 0.000 0.298 255 F C 1.931 177.828 175.800 0.162 0.000 1.094 255 F CA 0.402 58.484 58.000 0.136 0.000 1.409 255 F CB 0.145 39.236 39.000 0.152 0.000 1.064 255 F HN -0.206 nan 8.300 nan 0.000 0.528 256 V N 1.540 121.680 119.914 0.376 0.000 2.255 256 V HA -0.265 3.856 4.120 0.001 0.000 0.247 256 V C -0.294 175.903 176.094 0.171 0.000 1.051 256 V CA 2.282 64.770 62.300 0.314 0.000 1.018 256 V CB -1.858 30.213 31.823 0.413 0.000 0.641 256 V HN 0.198 nan 8.190 nan 0.000 0.445 257 P HA -0.133 nan 4.420 nan 0.000 0.216 257 P C -1.326 175.991 177.300 0.028 0.000 1.157 257 P CA 2.051 65.199 63.100 0.080 0.000 0.880 257 P CB -1.195 30.564 31.700 0.098 0.000 0.791 258 P HA -0.119 nan 4.420 nan 0.000 0.216 258 P C 1.540 178.875 177.300 0.059 0.000 1.150 258 P CA 1.144 64.236 63.100 -0.014 0.000 0.837 258 P CB -0.443 31.176 31.700 -0.135 0.000 0.786 259 V N -0.591 119.377 119.914 0.089 0.000 2.307 259 V HA -0.183 3.938 4.120 0.001 0.000 0.245 259 V C 2.415 178.598 176.094 0.148 0.000 1.045 259 V CA 1.737 64.149 62.300 0.185 0.000 1.024 259 V CB -1.246 30.742 31.823 0.275 0.000 0.651 259 V HN -0.036 nan 8.190 nan 0.000 0.449 260 V N 0.045 119.954 119.914 -0.008 0.000 2.427 260 V HA -0.235 3.885 4.120 0.001 0.000 0.248 260 V C 2.542 178.602 176.094 -0.056 0.000 1.051 260 V CA 2.232 64.440 62.300 -0.153 0.000 1.048 260 V CB -0.829 30.667 31.823 -0.545 0.000 0.666 260 V HN 0.489 nan 8.190 nan 0.000 0.456 261 R N -1.056 119.445 120.500 0.003 0.000 2.073 261 R HA -0.250 4.091 4.340 0.001 0.000 0.234 261 R C 2.182 178.515 176.300 0.056 0.000 1.134 261 R CA 2.337 58.451 56.100 0.024 0.000 0.952 261 R CB -0.433 29.892 30.300 0.042 0.000 0.850 261 R HN 0.609 nan 8.270 nan 0.000 0.433 262 W N 1.174 122.449 121.300 -0.042 0.000 2.335 262 W HA -0.187 4.473 4.660 0.001 0.000 0.311 262 W C 1.679 178.173 176.519 -0.042 0.000 1.213 262 W CA 1.552 58.880 57.345 -0.030 0.000 1.274 262 W CB -0.375 29.080 29.460 -0.008 0.000 1.148 262 W HN 0.078 nan 8.180 nan 0.000 0.498 263 L N 0.749 122.052 121.223 0.134 0.000 2.042 263 L HA -0.311 4.030 4.340 0.001 0.000 0.210 263 L C 2.373 179.099 176.870 -0.240 0.000 1.076 263 L CA 1.578 56.373 54.840 -0.074 0.000 0.749 263 L CB -1.041 41.035 42.059 0.028 0.000 0.893 263 L HN 0.068 nan 8.230 nan 0.000 0.432 264 N N 0.196 118.796 118.700 -0.165 0.000 2.084 264 N HA -0.193 4.547 4.740 0.001 0.000 0.190 264 N C 1.663 177.050 175.510 -0.205 0.000 1.030 264 N CA 1.337 54.293 53.050 -0.157 0.000 0.849 264 N CB -0.245 38.198 38.487 -0.074 0.000 1.012 264 N HN 0.409 nan 8.380 nan 0.000 0.423 265 E N 0.559 120.625 120.200 -0.224 0.000 2.333 265 E HA -0.137 4.213 4.350 0.001 0.000 0.198 265 E C 1.501 177.903 176.600 -0.331 0.000 1.007 265 E CA 0.452 56.711 56.400 -0.235 0.000 0.845 265 E CB 0.036 29.613 29.700 -0.205 0.000 0.766 265 E HN 0.325 nan 8.360 nan 0.000 0.507 266 Q N 0.307 119.817 119.800 -0.484 0.000 2.224 266 Q HA -0.052 4.289 4.340 0.001 0.000 0.203 266 Q C 0.440 176.273 176.000 -0.278 0.000 0.970 266 Q CA 0.506 56.024 55.803 -0.474 0.000 0.865 266 Q CB -0.104 28.274 28.738 -0.599 0.000 0.922 266 Q HN 0.222 nan 8.270 nan 0.000 0.445 267 R N -0.379 119.938 120.500 -0.306 0.000 3.416 267 R HA -0.233 4.107 4.340 0.001 0.000 0.263 267 R C -0.865 175.132 176.300 -0.505 0.000 1.053 267 R CA 0.252 56.126 56.100 -0.376 0.000 0.705 267 R CB -2.181 28.067 30.300 -0.087 0.000 1.124 267 R HN 0.171 nan 8.270 nan 0.000 0.444 268 Y N -0.039 119.892 120.300 -0.615 0.000 2.326 268 Y HA 0.231 4.782 4.550 0.001 0.000 0.337 268 Y C 0.100 175.709 175.900 -0.484 0.000 1.023 268 Y CA -0.758 57.106 58.100 -0.392 0.000 1.143 268 Y CB 0.516 38.817 38.460 -0.266 0.000 1.183 268 Y HN 0.124 nan 8.280 nan 0.000 0.485 269 Y N 4.009 124.079 120.300 -0.383 0.000 2.660 269 Y HA 0.423 4.973 4.550 0.001 0.000 0.254 269 Y C 1.113 177.008 175.900 -0.008 0.000 1.176 269 Y CA -0.161 57.938 58.100 -0.000 0.000 1.195 269 Y CB 0.295 38.862 38.460 0.178 0.000 1.190 269 Y HN 0.925 nan 8.280 nan 0.000 0.535 270 G N 0.233 108.609 108.800 -0.708 0.000 2.855 270 G HA2 0.272 4.232 3.960 0.001 0.000 0.352 270 G HA3 0.272 4.232 3.960 0.001 0.000 0.352 270 G C 0.119 175.082 174.900 0.104 0.000 1.415 270 G CA -0.150 44.780 45.100 -0.285 0.000 0.871 270 G HN 1.226 nan 8.290 nan 0.000 0.543 271 G N -1.779 107.137 108.800 0.193 0.000 2.712 271 G HA2 0.527 4.487 3.960 0.001 0.000 0.686 271 G HA3 0.527 4.487 3.960 0.001 0.000 0.686 271 G C 1.109 176.141 174.900 0.219 0.000 1.321 271 G CA 0.749 45.994 45.100 0.242 0.000 0.813 271 G HN 3.276 nan 8.290 nan 0.000 0.599 272 G N -0.845 108.072 108.800 0.197 0.000 2.541 272 G HA2 0.400 4.361 3.960 0.001 0.000 0.686 272 G HA3 0.400 4.361 3.960 0.001 0.000 0.686 272 G C -0.318 174.702 174.900 0.200 0.000 1.286 272 G CA 0.118 45.335 45.100 0.195 0.000 0.894 272 G HN 2.202 nan 8.290 nan 0.000 0.575 273 Y N 1.412 121.775 120.300 0.104 0.000 2.620 273 Y HA 0.366 4.916 4.550 0.001 0.000 0.330 273 Y C 1.599 177.558 175.900 0.098 0.000 1.186 273 Y CA 1.687 59.841 58.100 0.091 0.000 1.467 273 Y CB 0.696 39.197 38.460 0.068 0.000 1.262 273 Y HN 2.419 nan 8.280 nan 0.000 0.550 274 G N 3.243 111.675 108.800 -0.614 0.000 2.179 274 G HA2 -0.347 3.614 3.960 0.001 0.000 0.257 274 G HA3 -0.347 3.614 3.960 0.001 0.000 0.257 274 G C 0.840 175.705 174.900 -0.058 0.000 1.010 274 G CA 0.798 45.675 45.100 -0.372 0.000 0.736 274 G HN 1.174 nan 8.290 nan 0.000 0.513 275 S N -1.556 114.164 115.700 0.034 0.000 2.575 275 S HA 0.122 4.593 4.470 0.001 0.000 0.215 275 S C 2.016 176.736 174.600 0.200 0.000 0.966 275 S CA 1.321 59.632 58.200 0.184 0.000 0.911 275 S CB -0.033 63.332 63.200 0.276 0.000 0.780 275 S HN 0.441 nan 8.310 nan 0.000 0.514 276 T N 3.088 117.712 114.554 0.118 0.000 2.597 276 T HA -0.194 4.157 4.350 0.001 0.000 0.267 276 T C 1.907 176.746 174.700 0.233 0.000 1.053 276 T CA 1.980 64.174 62.100 0.157 0.000 1.165 276 T CB -0.446 68.448 68.868 0.043 0.000 0.863 276 T HN 0.370 nan 8.240 nan 0.000 0.427 277 Q N 0.698 120.600 119.800 0.171 0.000 2.079 277 Q HA 0.091 4.432 4.340 0.001 0.000 0.200 277 Q C 2.733 178.899 176.000 0.277 0.000 0.974 277 Q CA 1.598 57.550 55.803 0.248 0.000 0.840 277 Q CB -0.949 27.929 28.738 0.233 0.000 0.898 277 Q HN 0.605 nan 8.270 nan 0.000 0.430 278 A N 0.424 123.385 122.820 0.235 0.000 1.933 278 A HA -0.152 4.169 4.320 0.001 0.000 0.218 278 A C 2.339 180.120 177.584 0.329 0.000 1.175 278 A CA 1.977 54.128 52.037 0.189 0.000 0.628 278 A CB -0.767 18.238 19.000 0.009 0.000 0.814 278 A HN 0.395 nan 8.150 nan 0.000 0.444 279 T N -1.002 113.817 114.554 0.441 0.000 2.701 279 T HA -0.097 4.254 4.350 0.001 0.000 0.263 279 T C 1.646 176.613 174.700 0.446 0.000 1.040 279 T CA 1.506 63.897 62.100 0.486 0.000 1.147 279 T CB -0.402 68.703 68.868 0.395 0.000 0.865 279 T HN 0.444 nan 8.240 nan 0.000 0.426 280 F N 1.624 121.735 119.950 0.269 0.000 2.075 280 F HA -0.124 4.404 4.527 0.001 0.000 0.297 280 F C 2.208 178.090 175.800 0.136 0.000 1.113 280 F CA 1.285 59.422 58.000 0.228 0.000 1.218 280 F CB -0.261 38.907 39.000 0.279 0.000 0.984 280 F HN -0.015 nan 8.300 nan 0.000 0.472 281 M N -0.495 119.310 119.600 0.341 0.000 2.117 281 M HA -0.138 4.343 4.480 0.001 0.000 0.262 281 M C 2.449 178.705 176.300 -0.073 0.000 1.065 281 M CA 1.248 56.578 55.300 0.052 0.000 1.114 281 M CB -1.683 30.826 32.600 -0.152 0.000 1.361 281 M HN 0.211 nan 8.290 nan 0.000 0.408 282 V N -0.069 119.797 119.914 -0.079 0.000 2.343 282 V HA -0.245 3.876 4.120 0.001 0.000 0.247 282 V C 2.071 177.909 176.094 -0.427 0.000 1.051 282 V CA 1.744 63.882 62.300 -0.270 0.000 1.036 282 V CB -0.424 31.194 31.823 -0.342 0.000 0.654 282 V HN 0.259 nan 8.190 nan 0.000 0.451 283 F N -0.023 119.858 119.950 -0.114 0.000 2.367 283 F HA 0.003 4.531 4.527 0.002 0.000 0.298 283 F C 2.445 178.217 175.800 -0.045 0.000 1.094 283 F CA 1.573 59.456 58.000 -0.195 0.000 1.409 283 F CB -0.448 38.392 39.000 -0.267 0.000 1.064 283 F HN 0.218 nan 8.300 nan 0.000 0.528 284 Q N 0.518 120.313 119.800 -0.009 0.000 2.083 284 Q HA -0.124 4.216 4.340 0.001 0.000 0.198 284 Q C 2.385 178.418 176.000 0.055 0.000 0.969 284 Q CA 1.386 57.171 55.803 -0.030 0.000 0.838 284 Q CB -0.174 28.448 28.738 -0.193 0.000 0.900 284 Q HN 0.334 nan 8.270 nan 0.000 0.436 285 A N 1.031 123.838 122.820 -0.023 0.000 1.877 285 A HA -0.152 4.169 4.320 0.001 0.000 0.216 285 A C 2.066 179.701 177.584 0.085 0.000 1.186 285 A CA 1.231 53.257 52.037 -0.017 0.000 0.620 285 A CB -0.759 18.183 19.000 -0.096 0.000 0.822 285 A HN 0.449 nan 8.150 nan 0.000 0.443 286 L N -0.925 120.345 121.223 0.079 0.000 2.093 286 L HA -0.155 4.186 4.340 0.001 0.000 0.208 286 L C 3.055 180.147 176.870 0.370 0.000 1.085 286 L CA 0.910 55.876 54.840 0.209 0.000 0.755 286 L CB -0.522 41.607 42.059 0.116 0.000 0.904 286 L HN 0.455 nan 8.230 nan 0.000 0.435 287 A N -0.531 122.516 122.820 0.378 0.000 1.930 287 A HA -0.250 4.070 4.320 0.001 0.000 0.217 287 A C 2.204 179.889 177.584 0.167 0.000 1.175 287 A CA 1.517 53.717 52.037 0.273 0.000 0.627 287 A CB -0.398 18.750 19.000 0.246 0.000 0.815 287 A HN 0.338 nan 8.150 nan 0.000 0.443 288 Q N -1.614 118.306 119.800 0.200 0.000 2.167 288 Q HA -0.158 4.182 4.340 0.001 0.000 0.202 288 Q C 1.740 177.841 176.000 0.168 0.000 0.970 288 Q CA 1.867 57.767 55.803 0.163 0.000 0.855 288 Q CB -0.574 28.252 28.738 0.147 0.000 0.911 288 Q HN 0.767 nan 8.270 nan 0.000 0.438 289 Y N 0.264 120.616 120.300 0.086 0.000 2.145 289 Y HA -0.219 4.332 4.550 0.001 0.000 0.286 289 Y C 1.902 177.831 175.900 0.049 0.000 1.145 289 Y CA 1.827 59.978 58.100 0.084 0.000 1.148 289 Y CB -0.137 38.378 38.460 0.092 0.000 0.981 289 Y HN 0.113 nan 8.280 nan 0.000 0.507 290 Q N 0.824 120.601 119.800 -0.039 0.000 2.096 290 Q HA -0.196 4.144 4.340 0.001 0.000 0.204 290 Q C 2.197 178.092 176.000 -0.175 0.000 0.982 290 Q CA 1.772 57.474 55.803 -0.169 0.000 0.850 290 Q CB -0.331 28.371 28.738 -0.059 0.000 0.901 290 Q HN 0.543 nan 8.270 nan 0.000 0.422 291 K N 0.217 120.564 120.400 -0.088 0.000 2.057 291 K HA -0.113 4.208 4.320 0.001 0.000 0.206 291 K C 1.287 177.838 176.600 -0.082 0.000 1.050 291 K CA 1.287 57.533 56.287 -0.069 0.000 0.935 291 K CB 0.186 32.680 32.500 -0.011 0.000 0.715 291 K HN 0.190 nan 8.250 nan 0.000 0.439 292 D N -0.257 120.103 120.400 -0.067 0.000 2.379 292 D HA 0.048 4.688 4.640 0.001 0.000 0.218 292 D C 0.227 176.380 176.300 -0.245 0.000 1.006 292 D CA 0.158 54.125 54.000 -0.056 0.000 0.893 292 D CB 0.130 41.001 40.800 0.118 0.000 1.019 292 D HN 0.027 nan 8.370 nan 0.000 0.503 293 A N 2.445 125.061 122.820 -0.339 0.000 2.451 293 A HA 0.404 4.725 4.320 0.001 0.000 0.266 293 A C -1.803 175.461 177.584 -0.532 0.000 1.119 293 A CA -0.813 50.899 52.037 -0.542 0.000 0.786 293 A CB -0.182 18.528 19.000 -0.483 0.000 1.061 293 A HN -0.051 nan 8.150 nan 0.000 0.503 294 P HA 0.000 nan 4.420 nan 0.000 0.216 294 P CA 0.000 62.885 63.100 -0.359 0.000 0.800 294 P CB 0.000 31.487 31.700 -0.356 0.000 0.726