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 3o0x_1_B DATA FIRST_RESID 18 DATA SEQUENCE DPAIYFKEQF LDGDAWTNRW VESKHKSDFG KFVLSSGKFY GDLEKDKGLQ DATA SEQUENCE TSQDARFYAL SAKFEPFSNK GQTLVVQFTV KHEQNIDCGG GYVKLFPSGL DATA SEQUENCE DQKDXHGDSE YNIXFGPDIC GPGTKKVHVI FNYKGKNVLI NKDIRSKDDE DATA SEQUENCE FTHLYTLIVR PDNTYEVKID NSQVESGSLE DDWDFXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXPDANIYA YDSFAVLGLD DATA SEQUENCE LWQVKSGTIF DNFLITNDEA YAEEFGNETW GVTKAAEKQX KDKQDEE 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 18 D HA 0.000 nan 4.640 nan 0.000 0.175 18 D C 0.000 176.196 176.300 -0.173 0.000 2.045 18 D CA 0.000 53.926 54.000 -0.124 0.000 0.868 18 D CB 0.000 40.723 40.800 -0.129 0.000 0.688 19 P HA 0.617 nan 4.420 nan 0.000 0.275 19 P C -0.204 176.870 177.300 -0.377 0.000 1.227 19 P CA -0.107 62.802 63.100 -0.318 0.000 0.781 19 P CB 1.264 32.676 31.700 -0.479 0.000 0.906 20 A N 3.615 126.193 122.820 -0.402 0.000 2.409 20 A HA 0.400 4.727 4.320 0.012 0.000 0.267 20 A C 0.239 177.354 177.584 -0.783 0.000 1.127 20 A CA -0.520 51.177 52.037 -0.566 0.000 0.795 20 A CB -0.378 18.235 19.000 -0.644 0.000 1.061 20 A HN 0.558 nan 8.150 nan 0.000 0.502 21 I N 3.525 123.714 120.570 -0.636 0.000 2.359 21 I HA 0.197 4.375 4.170 0.012 0.000 0.284 21 I C -0.175 175.659 176.117 -0.473 0.000 1.018 21 I CA -0.190 60.785 61.300 -0.541 0.000 1.173 21 I CB 0.870 38.645 38.000 -0.375 0.000 1.326 21 I HN 0.797 nan 8.210 nan 0.000 0.462 22 Y N 5.579 125.671 120.300 -0.346 0.000 2.286 22 Y HA 0.125 4.677 4.550 0.002 0.000 0.293 22 Y C 0.443 176.182 175.900 -0.268 0.000 1.124 22 Y CA 0.435 58.278 58.100 -0.428 0.000 1.178 22 Y CB 0.020 37.958 38.460 -0.870 0.000 1.010 22 Y HN 0.439 nan 8.280 nan 0.000 0.536 23 F N 0.034 119.816 119.950 -0.279 0.000 2.635 23 F HA 0.509 5.037 4.527 0.001 0.000 0.314 23 F C -1.275 174.449 175.800 -0.126 0.000 1.119 23 F CA -1.659 56.202 58.000 -0.231 0.000 1.000 23 F CB 1.435 40.195 39.000 -0.399 0.000 1.278 23 F HN -0.330 nan 8.300 nan 0.000 0.446 24 K N 4.108 124.030 120.400 -0.796 0.000 2.535 24 K HA 0.543 4.871 4.320 0.012 0.000 0.251 24 K C -2.072 174.099 176.600 -0.716 0.000 0.942 24 K CA -0.531 55.410 56.287 -0.576 0.000 0.798 24 K CB 2.039 34.325 32.500 -0.357 0.000 1.267 24 K HN 0.661 nan 8.250 nan 0.000 0.434 25 E N 2.885 122.851 120.200 -0.391 0.000 2.294 25 E HA 0.192 4.549 4.350 0.012 0.000 0.272 25 E C -1.051 175.454 176.600 -0.158 0.000 0.896 25 E CA -0.064 56.128 56.400 -0.346 0.000 0.802 25 E CB 1.650 31.141 29.700 -0.348 0.000 1.267 25 E HN 0.597 nan 8.360 nan 0.000 0.406 26 Q N 3.449 123.144 119.800 -0.174 0.000 2.164 26 Q HA 0.261 4.608 4.340 0.012 0.000 0.226 26 Q C -0.600 175.489 176.000 0.147 0.000 0.813 26 Q CA -0.300 55.539 55.803 0.059 0.000 0.978 26 Q CB 0.380 29.202 28.738 0.140 0.000 1.149 26 Q HN 0.690 nan 8.270 nan 0.000 0.489 27 F N 0.187 120.215 119.950 0.129 0.000 2.969 27 F HA -0.262 4.278 4.527 0.022 0.000 0.273 27 F C 0.434 176.277 175.800 0.072 0.000 0.986 27 F CA 0.304 58.356 58.000 0.086 0.000 0.926 27 F CB -1.910 37.057 39.000 -0.055 0.000 0.887 27 F HN 0.155 nan 8.300 nan 0.000 0.816 28 L N 0.253 121.581 121.223 0.176 0.000 2.585 28 L HA 0.093 4.440 4.340 0.012 0.000 0.226 28 L C 1.281 178.223 176.870 0.120 0.000 1.113 28 L CA 0.619 55.535 54.840 0.126 0.000 0.876 28 L CB -0.034 42.079 42.059 0.089 0.000 1.072 28 L HN 0.284 nan 8.230 nan 0.000 0.468 29 D N -0.598 119.894 120.400 0.154 0.000 2.772 29 D HA 0.326 4.973 4.640 0.012 0.000 0.272 29 D C 0.944 177.345 176.300 0.168 0.000 1.314 29 D CA 0.170 54.252 54.000 0.137 0.000 0.835 29 D CB 0.123 40.994 40.800 0.117 0.000 1.080 29 D HN 0.138 nan 8.370 nan 0.000 0.482 30 G N 1.416 110.328 108.800 0.187 0.000 2.531 30 G HA2 -0.332 3.635 3.960 0.012 0.000 0.274 30 G HA3 -0.332 3.635 3.960 0.012 0.000 0.274 30 G C 0.330 175.416 174.900 0.309 0.000 1.159 30 G CA 0.260 45.477 45.100 0.195 0.000 0.969 30 G HN 0.292 nan 8.290 nan 0.000 0.554 31 D N 1.653 122.181 120.400 0.212 0.000 2.336 31 D HA 0.378 5.025 4.640 0.012 0.000 0.229 31 D C 2.285 178.594 176.300 0.015 0.000 1.061 31 D CA 1.109 55.198 54.000 0.147 0.000 0.875 31 D CB -0.248 40.583 40.800 0.052 0.000 0.904 31 D HN 0.756 nan 8.370 nan 0.000 0.525 32 A N 1.139 124.037 122.820 0.130 0.000 2.121 32 A HA -0.117 4.210 4.320 0.012 0.000 0.218 32 A C 1.983 179.667 177.584 0.166 0.000 1.154 32 A CA 0.385 52.484 52.037 0.103 0.000 0.679 32 A CB -1.012 18.062 19.000 0.123 0.000 0.795 32 A HN 0.541 nan 8.150 nan 0.000 0.458 33 W N 1.168 122.598 121.300 0.216 0.000 2.350 33 W HA -0.203 4.461 4.660 0.007 0.000 0.289 33 W C 1.452 178.187 176.519 0.360 0.000 1.215 33 W CA 1.844 59.393 57.345 0.340 0.000 1.236 33 W CB -1.615 28.109 29.460 0.440 0.000 1.130 33 W HN 0.464 nan 8.180 nan 0.000 0.541 34 T N -0.453 113.686 114.554 -0.692 0.000 2.962 34 T HA -0.193 4.164 4.350 0.012 0.000 0.270 34 T C 1.392 175.989 174.700 -0.172 0.000 1.088 34 T CA 1.370 63.058 62.100 -0.686 0.000 1.127 34 T CB -0.739 67.689 68.868 -0.733 0.000 0.883 34 T HN 0.042 nan 8.240 nan 0.000 0.493 35 N N 1.515 120.181 118.700 -0.056 0.000 2.459 35 N HA 0.051 4.799 4.740 0.012 0.000 0.181 35 N C 1.731 177.283 175.510 0.069 0.000 1.046 35 N CA 0.640 53.697 53.050 0.012 0.000 0.904 35 N CB -0.112 38.389 38.487 0.023 0.000 0.964 35 N HN 0.589 nan 8.380 nan 0.000 0.444 36 R N -1.660 118.944 120.500 0.174 0.000 2.373 36 R HA 0.160 4.507 4.340 0.012 0.000 0.221 36 R C -0.394 175.918 176.300 0.020 0.000 0.893 36 R CA -0.039 56.142 56.100 0.135 0.000 1.049 36 R CB 0.475 30.897 30.300 0.203 0.000 1.119 36 R HN 0.070 nan 8.270 nan 0.000 0.535 37 W N 0.610 122.003 121.300 0.155 0.000 2.702 37 W HA 0.462 5.134 4.660 0.020 0.000 0.331 37 W C -0.703 175.863 176.519 0.078 0.000 1.049 37 W CA -0.626 56.820 57.345 0.169 0.000 1.230 37 W CB 1.562 31.266 29.460 0.407 0.000 1.408 37 W HN -0.368 nan 8.180 nan 0.000 0.492 38 V N 2.701 122.751 119.914 0.227 0.000 2.448 38 V HA 0.261 4.388 4.120 0.012 0.000 0.295 38 V C -0.073 176.114 176.094 0.154 0.000 1.025 38 V CA -1.303 61.074 62.300 0.127 0.000 0.859 38 V CB 1.351 33.188 31.823 0.023 0.000 0.988 38 V HN 0.455 nan 8.190 nan 0.000 0.431 39 E N 2.261 122.557 120.200 0.160 0.000 2.290 39 E HA 0.223 4.580 4.350 0.012 0.000 0.277 39 E C 0.137 176.818 176.600 0.136 0.000 1.035 39 E CA -0.037 56.465 56.400 0.170 0.000 0.873 39 E CB 1.173 30.990 29.700 0.196 0.000 1.029 39 E HN 0.665 nan 8.360 nan 0.000 0.419 40 S N 2.851 118.618 115.700 0.112 0.000 2.562 40 S HA 0.019 4.496 4.470 0.012 0.000 0.281 40 S C 0.509 175.320 174.600 0.352 0.000 1.333 40 S CA -0.098 58.208 58.200 0.177 0.000 1.052 40 S CB 0.437 63.710 63.200 0.122 0.000 0.884 40 S HN 0.446 nan 8.310 nan 0.000 0.506 41 K N 2.467 123.038 120.400 0.285 0.000 2.514 41 K HA 0.060 4.387 4.320 0.012 0.000 0.207 41 K C 0.870 177.579 176.600 0.182 0.000 1.035 41 K CA -0.094 56.328 56.287 0.225 0.000 1.113 41 K CB 0.026 32.595 32.500 0.114 0.000 0.846 41 K HN 0.809 nan 8.250 nan 0.000 0.491 42 H N 1.321 120.523 119.070 0.221 0.000 2.352 42 H HA -0.019 4.544 4.556 0.012 0.000 0.299 42 H C 0.174 175.422 175.328 -0.133 0.000 1.097 42 H CA 1.576 57.669 56.048 0.076 0.000 1.311 42 H CB 0.491 30.361 29.762 0.181 0.000 1.377 42 H HN -0.158 nan 8.280 nan 0.000 0.504 43 K N -0.560 119.632 120.400 -0.347 0.000 2.221 43 K HA 0.235 4.562 4.320 0.012 0.000 0.243 43 K C 0.745 177.077 176.600 -0.448 0.000 0.968 43 K CA -0.294 55.618 56.287 -0.624 0.000 0.846 43 K CB 1.981 33.826 32.500 -1.091 0.000 1.141 43 K HN 0.008 nan 8.250 nan 0.000 0.434 44 S N 0.797 116.314 115.700 -0.305 0.000 2.496 44 S HA -0.085 4.392 4.470 0.012 0.000 0.224 44 S C 0.514 175.032 174.600 -0.137 0.000 0.996 44 S CA 0.869 58.970 58.200 -0.164 0.000 0.927 44 S CB 0.020 63.150 63.200 -0.118 0.000 0.774 44 S HN 0.628 nan 8.310 nan 0.000 0.524 45 D N -0.054 120.218 120.400 -0.213 0.000 2.696 45 D HA 0.153 4.800 4.640 0.012 0.000 0.269 45 D C -0.427 175.840 176.300 -0.055 0.000 1.319 45 D CA -0.532 53.407 54.000 -0.101 0.000 0.826 45 D CB -0.781 39.985 40.800 -0.058 0.000 1.086 45 D HN 0.036 nan 8.370 nan 0.000 0.481 46 F N 1.771 121.725 119.950 0.007 0.000 2.506 46 F HA 0.453 4.988 4.527 0.014 0.000 0.351 46 F C 1.870 177.538 175.800 -0.220 0.000 1.136 46 F CA -0.287 57.675 58.000 -0.063 0.000 1.298 46 F CB 0.574 39.579 39.000 0.008 0.000 1.145 46 F HN 0.008 nan 8.300 nan 0.000 0.593 47 G N 1.440 110.013 108.800 -0.378 0.000 2.572 47 G HA2 0.348 4.316 3.960 0.012 0.000 0.261 47 G HA3 0.348 4.316 3.960 0.012 0.000 0.261 47 G C -0.935 173.793 174.900 -0.287 0.000 1.197 47 G CA -0.614 44.116 45.100 -0.617 0.000 0.870 47 G HN 0.509 nan 8.290 nan 0.000 0.548 48 K N 0.015 120.412 120.400 -0.005 0.000 2.183 48 K HA 0.457 4.784 4.320 0.012 0.000 0.274 48 K C -0.933 175.783 176.600 0.193 0.000 1.009 48 K CA -0.533 55.844 56.287 0.150 0.000 0.888 48 K CB 0.379 32.959 32.500 0.133 0.000 1.078 48 K HN 0.197 nan 8.250 nan 0.000 0.459 49 F N 3.937 124.047 119.950 0.265 0.000 2.412 49 F HA 0.290 4.827 4.527 0.016 0.000 0.348 49 F C 0.332 176.180 175.800 0.081 0.000 1.102 49 F CA -0.257 57.802 58.000 0.098 0.000 1.196 49 F CB 1.092 40.083 39.000 -0.014 0.000 1.144 49 F HN 0.265 nan 8.300 nan 0.000 0.541 50 V N 2.495 122.504 119.914 0.158 0.000 2.914 50 V HA 0.626 4.753 4.120 0.012 0.000 0.314 50 V C -1.045 174.979 176.094 -0.116 0.000 1.084 50 V CA -1.295 61.065 62.300 0.100 0.000 0.963 50 V CB 1.795 33.667 31.823 0.083 0.000 1.025 50 V HN 0.602 nan 8.190 nan 0.000 0.432 51 L N 3.297 124.453 121.223 -0.112 0.000 2.313 51 L HA 0.754 5.101 4.340 0.012 0.000 0.282 51 L C 0.164 176.929 176.870 -0.177 0.000 1.092 51 L CA 1.183 55.838 54.840 -0.308 0.000 0.831 51 L CB 0.544 42.505 42.059 -0.165 0.000 1.159 51 L HN 1.163 nan 8.230 nan 0.000 0.442 52 S N 1.854 117.414 115.700 -0.234 0.000 2.543 52 S HA 0.445 4.922 4.470 0.012 0.000 0.274 52 S C 0.274 174.764 174.600 -0.183 0.000 1.149 52 S CA -0.048 58.055 58.200 -0.161 0.000 0.866 52 S CB 1.384 64.513 63.200 -0.118 0.000 1.111 52 S HN 0.723 nan 8.310 nan 0.000 0.457 53 S N 2.046 117.644 115.700 -0.169 0.000 2.540 53 S HA 0.571 5.048 4.470 0.012 0.000 0.218 53 S C 1.273 175.828 174.600 -0.076 0.000 0.977 53 S CA 0.319 58.417 58.200 -0.169 0.000 0.918 53 S CB -0.380 62.640 63.200 -0.300 0.000 0.806 53 S HN 2.030 nan 8.310 nan 0.000 0.496 54 G N 2.255 111.013 108.800 -0.070 0.000 2.642 54 G HA2 -0.291 3.677 3.960 0.012 0.000 0.231 54 G HA3 -0.291 3.677 3.960 0.012 0.000 0.231 54 G C 0.238 175.172 174.900 0.057 0.000 1.338 54 G CA 0.202 45.262 45.100 -0.067 0.000 0.883 54 G HN 0.337 nan 8.290 nan 0.000 0.570 55 K N -0.741 119.646 120.400 -0.021 0.000 2.284 55 K HA 0.390 4.717 4.320 0.012 0.000 0.198 55 K C 0.718 177.357 176.600 0.065 0.000 1.048 55 K CA 1.150 57.480 56.287 0.072 0.000 0.987 55 K CB 0.043 32.602 32.500 0.100 0.000 0.800 55 K HN 0.616 nan 8.250 nan 0.000 0.486 56 F N -0.643 119.231 119.950 -0.126 0.000 2.599 56 F HA 0.554 5.089 4.527 0.013 0.000 0.311 56 F C -1.216 174.471 175.800 -0.188 0.000 1.076 56 F CA -1.591 56.203 58.000 -0.344 0.000 0.937 56 F CB 0.913 39.788 39.000 -0.210 0.000 1.282 56 F HN -0.070 nan 8.300 nan 0.000 0.460 57 Y N -0.938 119.391 120.300 0.048 0.000 2.641 57 Y HA 0.629 5.187 4.550 0.013 0.000 0.333 57 Y C 0.515 176.432 175.900 0.028 0.000 1.174 57 Y CA -1.214 56.857 58.100 -0.049 0.000 1.057 57 Y CB 1.127 39.531 38.460 -0.093 0.000 1.322 57 Y HN 0.821 nan 8.280 nan 0.000 0.457 58 G N 0.076 108.987 108.800 0.185 0.000 2.404 58 G HA2 -0.000 3.967 3.960 0.012 0.000 0.215 58 G HA3 -0.000 3.967 3.960 0.012 0.000 0.215 58 G C -0.638 174.362 174.900 0.166 0.000 1.174 58 G CA 1.500 46.665 45.100 0.109 0.000 0.780 58 G HN 0.734 nan 8.290 nan 0.000 0.537 59 D N -2.063 118.442 120.400 0.174 0.000 2.964 59 D HA 0.328 4.975 4.640 0.012 0.000 0.234 59 D C 0.908 177.159 176.300 -0.081 0.000 1.223 59 D CA -0.741 53.319 54.000 0.100 0.000 0.889 59 D CB 1.679 42.488 40.800 0.015 0.000 1.609 59 D HN -0.097 nan 8.370 nan 0.000 0.523 60 L N 3.267 124.328 121.223 -0.271 0.000 2.043 60 L HA -0.063 4.284 4.340 0.012 0.000 0.212 60 L C 1.608 178.234 176.870 -0.406 0.000 1.075 60 L CA 2.054 56.438 54.840 -0.761 0.000 0.752 60 L CB -0.261 41.486 42.059 -0.520 0.000 0.891 60 L HN 0.566 nan 8.230 nan 0.000 0.432 61 E N -0.441 119.641 120.200 -0.197 0.000 2.057 61 E HA -0.070 4.287 4.350 0.012 0.000 0.190 61 E C 2.172 178.731 176.600 -0.068 0.000 0.969 61 E CA 1.089 57.424 56.400 -0.109 0.000 0.812 61 E CB -0.046 29.621 29.700 -0.055 0.000 0.777 61 E HN 0.418 nan 8.360 nan 0.000 0.455 62 K N 0.539 120.907 120.400 -0.052 0.000 2.097 62 K HA -0.094 4.233 4.320 0.012 0.000 0.206 62 K C 0.830 177.416 176.600 -0.023 0.000 1.049 62 K CA 1.363 57.637 56.287 -0.023 0.000 0.933 62 K CB 0.004 32.489 32.500 -0.026 0.000 0.717 62 K HN 0.079 nan 8.250 nan 0.000 0.442 63 D N 1.192 121.556 120.400 -0.060 0.000 2.319 63 D HA 0.006 4.653 4.640 0.012 0.000 0.230 63 D C -0.256 175.988 176.300 -0.094 0.000 1.094 63 D CA 0.366 54.331 54.000 -0.058 0.000 0.856 63 D CB 0.198 40.979 40.800 -0.032 0.000 0.915 63 D HN 0.141 nan 8.370 nan 0.000 0.517 64 K N 0.746 121.090 120.400 -0.094 0.000 2.368 64 K HA 0.392 4.719 4.320 0.012 0.000 0.282 64 K C 0.624 177.140 176.600 -0.140 0.000 1.035 64 K CA 0.037 56.246 56.287 -0.130 0.000 0.973 64 K CB 1.496 33.936 32.500 -0.100 0.000 0.957 64 K HN 0.022 nan 8.250 nan 0.000 0.474 65 G N 1.912 110.512 108.800 -0.334 0.000 2.782 65 G HA2 0.409 4.376 3.960 0.012 0.000 0.304 65 G HA3 0.409 4.376 3.960 0.012 0.000 0.304 65 G C -1.307 173.079 174.900 -0.857 0.000 1.315 65 G CA -0.958 43.752 45.100 -0.649 0.000 0.791 65 G HN 0.395 nan 8.290 nan 0.000 0.519 66 L N 1.070 121.747 121.223 -0.909 0.000 2.281 66 L HA 0.454 4.801 4.340 0.012 0.000 0.285 66 L C 0.227 177.035 176.870 -0.102 0.000 1.074 66 L CA -0.194 54.240 54.840 -0.677 0.000 0.817 66 L CB 1.380 42.892 42.059 -0.911 0.000 1.168 66 L HN 0.482 nan 8.230 nan 0.000 0.434 67 Q N 2.309 122.083 119.800 -0.044 0.000 2.331 67 Q HA 0.293 4.641 4.340 0.012 0.000 0.267 67 Q C -0.439 175.540 176.000 -0.036 0.000 1.006 67 Q CA -0.782 55.006 55.803 -0.025 0.000 0.818 67 Q CB 1.843 30.513 28.738 -0.114 0.000 1.276 67 Q HN 0.680 nan 8.270 nan 0.000 0.450 68 T N 0.412 114.833 114.554 -0.223 0.000 2.853 68 T HA 0.083 4.441 4.350 0.012 0.000 0.298 68 T C 0.950 175.517 174.700 -0.222 0.000 0.978 68 T CA 0.137 61.885 62.100 -0.587 0.000 1.152 68 T CB 0.868 69.153 68.868 -0.970 0.000 0.914 68 T HN 0.612 nan 8.240 nan 0.000 0.539 69 S N 1.638 117.300 115.700 -0.063 0.000 2.523 69 S HA 0.212 4.689 4.470 0.012 0.000 0.217 69 S C 0.297 174.910 174.600 0.021 0.000 0.996 69 S CA -0.619 57.577 58.200 -0.007 0.000 0.921 69 S CB -0.039 63.175 63.200 0.023 0.000 0.829 69 S HN 0.805 nan 8.310 nan 0.000 0.495 70 Q N 1.319 121.168 119.800 0.081 0.000 2.337 70 Q HA 0.454 4.802 4.340 0.012 0.000 0.270 70 Q C -1.764 174.229 176.000 -0.011 0.000 1.043 70 Q CA -0.812 55.005 55.803 0.024 0.000 0.794 70 Q CB 1.605 30.336 28.738 -0.011 0.000 1.281 70 Q HN 0.176 nan 8.270 nan 0.000 0.446 71 D N 1.357 121.720 120.400 -0.062 0.000 2.372 71 D HA 0.278 4.925 4.640 0.012 0.000 0.243 71 D C 0.115 176.301 176.300 -0.190 0.000 1.121 71 D CA 0.542 54.471 54.000 -0.119 0.000 0.898 71 D CB 0.899 41.650 40.800 -0.083 0.000 1.202 71 D HN 0.761 nan 8.370 nan 0.000 0.428 72 A N 1.990 124.599 122.820 -0.352 0.000 2.519 72 A HA -0.214 4.114 4.320 0.012 0.000 0.297 72 A C -0.224 177.036 177.584 -0.540 0.000 1.472 72 A CA 0.798 52.528 52.037 -0.511 0.000 0.739 72 A CB -1.101 17.868 19.000 -0.052 0.000 1.096 72 A HN 0.381 nan 8.150 nan 0.000 0.414 73 R N -1.378 118.637 120.500 -0.808 0.000 2.771 73 R HA 0.721 5.069 4.340 0.012 0.000 0.274 73 R C -0.690 175.391 176.300 -0.364 0.000 0.987 73 R CA -0.783 55.074 56.100 -0.406 0.000 0.908 73 R CB 0.696 30.740 30.300 -0.426 0.000 1.213 73 R HN 0.289 nan 8.270 nan 0.000 0.468 74 F N 0.866 120.953 119.950 0.227 0.000 2.375 74 F HA 0.394 4.927 4.527 0.011 0.000 0.333 74 F C 0.126 175.949 175.800 0.038 0.000 1.104 74 F CA 0.060 58.298 58.000 0.396 0.000 1.149 74 F CB 0.677 40.054 39.000 0.629 0.000 1.190 74 F HN 0.256 nan 8.300 nan 0.000 0.533 75 Y N 0.593 121.058 120.300 0.275 0.000 2.446 75 Y HA 0.668 5.225 4.550 0.011 0.000 0.345 75 Y C -0.337 175.459 175.900 -0.173 0.000 0.984 75 Y CA -1.260 56.831 58.100 -0.015 0.000 1.058 75 Y CB 2.162 40.536 38.460 -0.144 0.000 1.220 75 Y HN 0.582 nan 8.280 nan 0.000 0.455 76 A N 3.972 126.646 122.820 -0.242 0.000 2.768 76 A HA 0.621 4.948 4.320 0.012 0.000 0.298 76 A C -2.201 175.355 177.584 -0.047 0.000 1.159 76 A CA -0.300 51.543 52.037 -0.323 0.000 0.783 76 A CB 0.324 18.747 19.000 -0.961 0.000 1.333 76 A HN 0.614 nan 8.150 nan 0.000 0.412 77 L N 2.218 123.516 121.223 0.125 0.000 2.422 77 L HA 0.918 5.266 4.340 0.012 0.000 0.264 77 L C -0.194 176.774 176.870 0.163 0.000 0.984 77 L CA 0.281 55.222 54.840 0.169 0.000 0.819 77 L CB 2.338 44.489 42.059 0.153 0.000 1.330 77 L HN 0.889 nan 8.230 nan 0.000 0.410 78 S N 2.967 118.768 115.700 0.169 0.000 2.579 78 S HA 0.993 5.470 4.470 0.012 0.000 0.272 78 S C -1.151 173.298 174.600 -0.250 0.000 1.141 78 S CA -0.282 57.907 58.200 -0.019 0.000 0.843 78 S CB 1.784 64.881 63.200 -0.172 0.000 1.122 78 S HN 1.151 nan 8.310 nan 0.000 0.468 79 A N 1.789 124.172 122.820 -0.728 0.000 2.353 79 A HA 0.724 5.052 4.320 0.012 0.000 0.299 79 A C -0.355 176.820 177.584 -0.682 0.000 1.089 79 A CA -0.968 50.481 52.037 -0.979 0.000 0.736 79 A CB 0.911 18.705 19.000 -2.009 0.000 1.195 79 A HN 1.039 nan 8.150 nan 0.000 0.447 80 K N 1.130 121.260 120.400 -0.451 0.000 2.098 80 K HA 0.802 5.130 4.320 0.012 0.000 0.257 80 K C -0.710 175.750 176.600 -0.232 0.000 0.999 80 K CA -0.315 55.706 56.287 -0.442 0.000 0.924 80 K CB 0.769 33.084 32.500 -0.309 0.000 1.028 80 K HN 0.671 nan 8.250 nan 0.000 0.466 81 F N -2.023 117.865 119.950 -0.103 0.000 2.692 81 F HA 0.401 4.927 4.527 -0.001 0.000 0.320 81 F C -0.496 175.350 175.800 0.076 0.000 1.123 81 F CA -1.615 56.407 58.000 0.037 0.000 0.961 81 F CB 0.709 39.787 39.000 0.131 0.000 1.383 81 F HN 0.306 nan 8.300 nan 0.000 0.483 82 E N 2.515 122.944 120.200 0.381 0.000 2.606 82 E HA 0.116 4.474 4.350 0.012 0.000 0.248 82 E C -2.343 174.503 176.600 0.410 0.000 1.005 82 E CA -1.218 55.357 56.400 0.292 0.000 0.946 82 E CB 0.160 30.010 29.700 0.251 0.000 0.928 82 E HN 0.301 nan 8.360 nan 0.000 0.494 83 P HA 0.022 nan 4.420 nan 0.000 0.266 83 P C -0.602 176.887 177.300 0.314 0.000 1.195 83 P CA 0.346 63.559 63.100 0.188 0.000 0.768 83 P CB 0.194 31.914 31.700 0.033 0.000 0.838 84 F N -0.553 119.496 119.950 0.166 0.000 2.662 84 F HA 0.749 5.286 4.527 0.017 0.000 0.312 84 F C -0.977 174.897 175.800 0.123 0.000 1.113 84 F CA -1.133 56.923 58.000 0.093 0.000 0.951 84 F CB 1.263 40.227 39.000 -0.060 0.000 1.344 84 F HN 0.191 nan 8.300 nan 0.000 0.462 85 S N 0.835 116.622 115.700 0.146 0.000 2.532 85 S HA 0.331 4.808 4.470 0.012 0.000 0.301 85 S C 0.042 174.830 174.600 0.313 0.000 1.083 85 S CA -0.568 57.681 58.200 0.082 0.000 1.025 85 S CB 0.961 64.198 63.200 0.063 0.000 1.056 85 S HN 0.891 nan 8.310 nan 0.000 0.494 86 N N 3.309 122.215 118.700 0.343 0.000 2.322 86 N HA 0.016 4.763 4.740 0.012 0.000 0.194 86 N C -0.297 175.449 175.510 0.394 0.000 1.126 86 N CA -0.231 53.087 53.050 0.447 0.000 0.845 86 N CB -0.017 38.797 38.487 0.545 0.000 0.976 86 N HN 0.431 nan 8.380 nan 0.000 0.475 87 K N 1.001 121.537 120.400 0.227 0.000 2.466 87 K HA 0.050 4.378 4.320 0.012 0.000 0.278 87 K C 0.746 177.518 176.600 0.287 0.000 1.048 87 K CA 1.193 57.594 56.287 0.191 0.000 1.088 87 K CB -0.009 32.535 32.500 0.074 0.000 0.884 87 K HN 0.504 nan 8.250 nan 0.000 0.478 88 G N 2.311 111.347 108.800 0.393 0.000 2.148 88 G HA2 -0.283 3.684 3.960 0.012 0.000 0.254 88 G HA3 -0.283 3.684 3.960 0.012 0.000 0.254 88 G C -0.113 174.890 174.900 0.171 0.000 0.981 88 G CA 0.908 46.149 45.100 0.236 0.000 0.670 88 G HN 0.707 nan 8.290 nan 0.000 0.528 89 Q N -1.879 118.054 119.800 0.220 0.000 2.737 89 Q HA 0.657 5.004 4.340 0.012 0.000 0.307 89 Q C -0.710 175.387 176.000 0.162 0.000 0.905 89 Q CA -0.689 55.207 55.803 0.155 0.000 0.753 89 Q CB 0.355 29.201 28.738 0.179 0.000 1.463 89 Q HN 0.136 nan 8.270 nan 0.000 0.455 90 T N 1.285 115.915 114.554 0.127 0.000 2.899 90 T HA 0.506 4.863 4.350 0.012 0.000 0.295 90 T C -0.747 174.072 174.700 0.199 0.000 1.033 90 T CA -0.352 61.824 62.100 0.127 0.000 1.084 90 T CB 0.532 69.448 68.868 0.079 0.000 0.979 90 T HN 0.418 nan 8.240 nan 0.000 0.532 91 L N 3.260 124.600 121.223 0.195 0.000 2.408 91 L HA 0.739 5.086 4.340 0.012 0.000 0.268 91 L C -1.422 175.528 176.870 0.133 0.000 0.986 91 L CA -0.605 54.349 54.840 0.190 0.000 0.820 91 L CB 1.868 44.032 42.059 0.174 0.000 1.303 91 L HN 0.443 nan 8.230 nan 0.000 0.411 92 V N 4.988 124.975 119.914 0.121 0.000 2.588 92 V HA 0.653 4.780 4.120 0.012 0.000 0.304 92 V C -0.725 175.442 176.094 0.122 0.000 1.042 92 V CA -0.736 61.624 62.300 0.101 0.000 0.877 92 V CB 1.920 33.801 31.823 0.097 0.000 0.996 92 V HN 0.524 nan 8.190 nan 0.000 0.425 93 V N 4.222 124.216 119.914 0.134 0.000 2.448 93 V HA 0.679 4.806 4.120 0.012 0.000 0.295 93 V C -0.394 175.928 176.094 0.380 0.000 1.025 93 V CA -0.429 62.033 62.300 0.270 0.000 0.859 93 V CB 1.462 33.471 31.823 0.309 0.000 0.988 93 V HN 0.988 nan 8.190 nan 0.000 0.431 94 Q N 3.982 124.067 119.800 0.475 0.000 2.377 94 Q HA 0.802 5.149 4.340 0.012 0.000 0.279 94 Q C -1.901 174.439 176.000 0.567 0.000 1.049 94 Q CA -0.615 55.438 55.803 0.417 0.000 0.825 94 Q CB 2.875 31.769 28.738 0.260 0.000 1.401 94 Q HN 0.762 nan 8.270 nan 0.000 0.404 95 F N -1.794 118.289 119.950 0.222 0.000 2.807 95 F HA 0.642 5.175 4.527 0.010 0.000 0.316 95 F C -1.184 174.641 175.800 0.041 0.000 1.162 95 F CA -0.867 57.138 58.000 0.010 0.000 0.910 95 F CB 0.879 39.738 39.000 -0.234 0.000 1.314 95 F HN 0.407 nan 8.300 nan 0.000 0.454 96 T N -0.372 114.213 114.554 0.052 0.000 2.895 96 T HA 0.825 5.183 4.350 0.012 0.000 0.283 96 T C -1.179 173.570 174.700 0.082 0.000 1.014 96 T CA -0.799 61.314 62.100 0.022 0.000 1.037 96 T CB 1.681 70.575 68.868 0.044 0.000 1.006 96 T HN 0.785 nan 8.240 nan 0.000 0.468 97 V N 2.325 122.251 119.914 0.020 0.000 2.577 97 V HA 0.604 4.731 4.120 0.012 0.000 0.303 97 V C -0.318 175.617 176.094 -0.265 0.000 1.042 97 V CA -0.858 61.312 62.300 -0.216 0.000 0.872 97 V CB 1.833 33.551 31.823 -0.176 0.000 0.998 97 V HN 1.022 nan 8.190 nan 0.000 0.423 98 K N 3.232 123.371 120.400 -0.435 0.000 2.559 98 K HA 0.455 4.783 4.320 0.012 0.000 0.249 98 K C -0.731 175.658 176.600 -0.351 0.000 0.958 98 K CA -0.611 55.496 56.287 -0.299 0.000 0.901 98 K CB 0.675 33.033 32.500 -0.237 0.000 1.124 98 K HN 0.870 nan 8.250 nan 0.000 0.437 99 H N 2.875 121.881 119.070 -0.106 0.000 2.799 99 H HA 0.012 4.576 4.556 0.013 0.000 0.225 99 H C 0.956 176.222 175.328 -0.103 0.000 1.904 99 H CA -0.086 55.892 56.048 -0.118 0.000 1.344 99 H CB 0.548 30.275 29.762 -0.059 0.000 1.744 99 H HN 0.706 nan 8.280 nan 0.000 0.542 100 E N 1.727 121.891 120.200 -0.059 0.000 2.267 100 E HA -0.224 4.133 4.350 0.012 0.000 0.197 100 E C 1.869 178.465 176.600 -0.007 0.000 0.998 100 E CA 0.856 57.214 56.400 -0.071 0.000 0.830 100 E CB 0.293 29.866 29.700 -0.212 0.000 0.751 100 E HN 0.706 nan 8.360 nan 0.000 0.491 101 Q N 0.574 120.362 119.800 -0.020 0.000 2.432 101 Q HA -0.095 4.252 4.340 0.012 0.000 0.205 101 Q C -0.299 175.687 176.000 -0.024 0.000 0.945 101 Q CA 0.833 56.621 55.803 -0.024 0.000 0.924 101 Q CB -0.416 28.294 28.738 -0.046 0.000 1.016 101 Q HN 0.186 nan 8.270 nan 0.000 0.503 102 N N 0.652 119.342 118.700 -0.016 0.000 2.573 102 N HA -0.161 4.586 4.740 0.012 0.000 0.275 102 N C -1.014 174.466 175.510 -0.049 0.000 1.208 102 N CA 0.440 53.475 53.050 -0.025 0.000 0.688 102 N CB -1.150 37.320 38.487 -0.027 0.000 0.882 102 N HN 0.533 nan 8.380 nan 0.000 0.548 103 I N 0.804 121.323 120.570 -0.086 0.000 2.634 103 I HA 0.053 4.231 4.170 0.012 0.000 0.284 103 I C 1.293 177.343 176.117 -0.112 0.000 1.124 103 I CA -0.096 61.118 61.300 -0.143 0.000 1.417 103 I CB 0.667 38.476 38.000 -0.318 0.000 1.396 103 I HN 0.442 nan 8.210 nan 0.000 0.571 104 D N 5.128 125.477 120.400 -0.086 0.000 2.414 104 D HA 0.006 4.653 4.640 0.012 0.000 0.237 104 D C 0.239 176.520 176.300 -0.033 0.000 0.975 104 D CA 0.410 54.383 54.000 -0.046 0.000 0.917 104 D CB -0.006 40.781 40.800 -0.023 0.000 1.061 104 D HN 0.388 nan 8.370 nan 0.000 0.480 105 C N 0.245 119.524 119.300 -0.036 0.000 2.607 105 C HA 0.804 5.271 4.460 0.012 0.000 0.350 105 C C -0.659 174.314 174.990 -0.027 0.000 1.101 105 C CA 0.500 59.529 59.018 0.018 0.000 1.282 105 C CB 0.587 28.396 27.740 0.114 0.000 1.825 105 C HN 0.655 nan 8.230 nan 0.000 0.460 106 G N 3.442 112.236 108.800 -0.011 0.000 2.429 106 G HA2 0.551 4.518 3.960 0.012 0.000 0.300 106 G HA3 0.551 4.518 3.960 0.012 0.000 0.300 106 G C -0.459 174.468 174.900 0.045 0.000 1.598 106 G CA 0.157 45.242 45.100 -0.026 0.000 0.863 106 G HN 1.352 nan 8.290 nan 0.000 0.614 107 G N -1.204 107.637 108.800 0.068 0.000 2.507 107 G HA2 0.616 4.583 3.960 0.012 0.000 0.271 107 G HA3 0.616 4.583 3.960 0.012 0.000 0.271 107 G C 0.707 175.643 174.900 0.060 0.000 1.189 107 G CA 0.201 45.299 45.100 -0.003 0.000 0.859 107 G HN 1.683 nan 8.290 nan 0.000 0.542 108 G N -0.412 108.441 108.800 0.087 0.000 5.084 108 G HA2 0.447 4.415 3.960 0.012 0.000 0.241 108 G HA3 0.447 4.415 3.960 0.012 0.000 0.241 108 G C -0.348 174.745 174.900 0.322 0.000 0.918 108 G CA -0.371 44.929 45.100 0.334 0.000 0.754 108 G HN 0.725 nan 8.290 nan 0.000 0.478 109 Y N -0.543 119.869 120.300 0.187 0.000 2.567 109 Y HA 0.810 5.367 4.550 0.011 0.000 0.333 109 Y C 0.063 175.881 175.900 -0.138 0.000 1.106 109 Y CA -1.941 56.179 58.100 0.034 0.000 1.157 109 Y CB 1.413 39.872 38.460 -0.001 0.000 1.277 109 Y HN 0.191 nan 8.280 nan 0.000 0.490 110 V N -0.808 119.101 119.914 -0.009 0.000 2.881 110 V HA 0.707 4.834 4.120 0.012 0.000 0.316 110 V C -0.864 175.213 176.094 -0.027 0.000 1.070 110 V CA -1.465 60.768 62.300 -0.112 0.000 0.976 110 V CB 1.810 33.493 31.823 -0.233 0.000 1.038 110 V HN 0.877 nan 8.190 nan 0.000 0.446 111 K N 2.636 122.954 120.400 -0.136 0.000 2.378 111 K HA 0.689 5.016 4.320 0.012 0.000 0.252 111 K C -1.507 174.875 176.600 -0.364 0.000 0.931 111 K CA -0.665 55.389 56.287 -0.388 0.000 0.794 111 K CB 2.338 34.409 32.500 -0.716 0.000 1.181 111 K HN 0.676 nan 8.250 nan 0.000 0.425 112 L N 3.919 124.956 121.223 -0.310 0.000 2.287 112 L HA 0.499 4.846 4.340 0.012 0.000 0.287 112 L C -0.799 175.952 176.870 -0.198 0.000 1.022 112 L CA -0.729 54.066 54.840 -0.075 0.000 0.814 112 L CB 0.372 42.528 42.059 0.161 0.000 1.217 112 L HN 0.427 nan 8.230 nan 0.000 0.420 113 F N 3.638 123.614 119.950 0.042 0.000 2.470 113 F HA 0.597 5.130 4.527 0.009 0.000 0.329 113 F C -1.909 173.793 175.800 -0.164 0.000 1.072 113 F CA -2.103 55.857 58.000 -0.066 0.000 0.989 113 F CB 1.220 40.157 39.000 -0.105 0.000 1.193 113 F HN 0.287 nan 8.300 nan 0.000 0.481 114 P HA 0.201 nan 4.420 nan 0.000 0.282 114 P C -0.732 176.492 177.300 -0.128 0.000 1.287 114 P CA -0.569 62.429 63.100 -0.170 0.000 0.792 114 P CB 0.635 32.220 31.700 -0.192 0.000 1.163 115 S N -1.250 114.358 115.700 -0.153 0.000 2.566 115 S HA 0.331 4.808 4.470 0.012 0.000 0.280 115 S C 1.472 176.008 174.600 -0.107 0.000 1.343 115 S CA 1.321 59.442 58.200 -0.132 0.000 1.036 115 S CB -0.855 62.278 63.200 -0.112 0.000 0.866 115 S HN 0.947 nan 8.310 nan 0.000 0.526 116 G N 0.223 108.961 108.800 -0.104 0.000 2.194 116 G HA2 -0.225 3.742 3.960 0.012 0.000 0.236 116 G HA3 -0.225 3.742 3.960 0.012 0.000 0.236 116 G C -0.055 174.790 174.900 -0.092 0.000 0.987 116 G CA 0.054 45.102 45.100 -0.086 0.000 0.635 116 G HN 0.690 nan 8.290 nan 0.000 0.520 117 L N 2.095 123.244 121.223 -0.123 0.000 2.499 117 L HA 0.550 4.897 4.340 0.012 0.000 0.273 117 L C 0.148 176.922 176.870 -0.159 0.000 1.195 117 L CA -0.332 54.406 54.840 -0.170 0.000 0.882 117 L CB 0.854 42.734 42.059 -0.299 0.000 1.133 117 L HN 0.186 nan 8.230 nan 0.000 0.483 118 D N 3.809 124.137 120.400 -0.121 0.000 2.365 118 D HA 0.087 4.734 4.640 0.012 0.000 0.237 118 D C 0.740 176.972 176.300 -0.113 0.000 1.190 118 D CA 0.162 54.109 54.000 -0.088 0.000 0.867 118 D CB 0.946 41.727 40.800 -0.032 0.000 1.050 118 D HN 0.695 nan 8.370 nan 0.000 0.491 119 Q N 2.437 122.155 119.800 -0.137 0.000 2.226 119 Q HA -0.122 4.225 4.340 0.012 0.000 0.204 119 Q C 1.189 177.153 176.000 -0.060 0.000 0.975 119 Q CA 0.980 56.690 55.803 -0.155 0.000 0.866 119 Q CB 0.281 28.929 28.738 -0.149 0.000 0.915 119 Q HN 0.467 nan 8.270 nan 0.000 0.440 120 K N 0.334 120.725 120.400 -0.015 0.000 2.504 120 K HA -0.045 4.282 4.320 0.012 0.000 0.195 120 K C 0.091 176.753 176.600 0.102 0.000 1.036 120 K CA 0.368 56.683 56.287 0.047 0.000 0.984 120 K CB 0.185 32.707 32.500 0.037 0.000 0.788 120 K HN 0.134 nan 8.250 nan 0.000 0.488 124 G N -0.163 108.698 108.800 0.101 0.000 2.442 124 G HA2 -0.223 3.744 3.960 0.012 0.000 0.219 124 G HA3 -0.223 3.744 3.960 0.012 0.000 0.219 124 G C 0.524 175.451 174.900 0.044 0.000 1.141 124 G CA 1.245 46.412 45.100 0.112 0.000 0.763 124 G HN 0.589 nan 8.290 nan 0.000 0.554 125 D N 0.338 120.682 120.400 -0.094 0.000 2.340 125 D HA 0.127 4.775 4.640 0.012 0.000 0.220 125 D C 1.060 177.210 176.300 -0.250 0.000 1.039 125 D CA 0.042 53.990 54.000 -0.088 0.000 0.866 125 D CB 0.252 41.112 40.800 0.099 0.000 0.913 125 D HN 0.097 nan 8.370 nan 0.000 0.523 126 S N 0.942 116.340 115.700 -0.503 0.000 2.558 126 S HA -0.059 4.418 4.470 0.012 0.000 0.288 126 S C 0.515 175.163 174.600 0.080 0.000 1.318 126 S CA -0.163 57.898 58.200 -0.232 0.000 1.056 126 S CB 1.136 64.229 63.200 -0.179 0.000 0.853 126 S HN 0.208 nan 8.310 nan 0.000 0.505 127 E N 2.238 122.468 120.200 0.049 0.000 2.299 127 E HA 0.147 4.504 4.350 0.012 0.000 0.272 127 E C -1.004 175.676 176.600 0.132 0.000 1.043 127 E CA -0.256 56.142 56.400 -0.003 0.000 0.895 127 E CB 0.247 29.918 29.700 -0.048 0.000 1.011 127 E HN 0.603 nan 8.360 nan 0.000 0.432 128 Y N 3.201 123.459 120.300 -0.070 0.000 2.562 128 Y HA 0.474 5.030 4.550 0.011 0.000 0.343 128 Y C 0.354 176.091 175.900 -0.270 0.000 1.025 128 Y CA -1.195 56.715 58.100 -0.317 0.000 1.082 128 Y CB 0.751 38.831 38.460 -0.634 0.000 1.264 128 Y HN 0.299 nan 8.280 nan 0.000 0.478 129 N N 0.969 119.547 118.700 -0.205 0.000 2.278 129 N HA 0.203 4.950 4.740 0.012 0.000 0.181 129 N C -0.145 175.224 175.510 -0.234 0.000 1.023 129 N CA 1.119 53.894 53.050 -0.458 0.000 0.862 129 N CB 0.397 38.279 38.487 -1.008 0.000 1.003 129 N HN 0.719 nan 8.380 nan 0.000 0.431 133 G N 4.431 112.915 108.800 -0.527 0.000 2.369 133 G HA2 0.340 4.307 3.960 0.012 0.000 0.307 133 G HA3 0.340 4.307 3.960 0.012 0.000 0.307 133 G C -3.599 171.163 174.900 -0.231 0.000 1.327 133 G CA -0.658 44.123 45.100 -0.531 0.000 0.963 133 G HN 0.431 nan 8.290 nan 0.000 0.590 134 P HA 0.388 nan 4.420 nan 0.000 0.276 134 P C -1.201 176.228 177.300 0.216 0.000 1.230 134 P CA 0.328 63.346 63.100 -0.136 0.000 0.776 134 P CB 1.681 33.211 31.700 -0.282 0.000 0.888 135 D N 2.496 123.033 120.400 0.228 0.000 2.646 135 D HA 0.557 5.205 4.640 0.012 0.000 0.245 135 D C -0.998 175.399 176.300 0.162 0.000 1.099 135 D CA -0.498 53.696 54.000 0.323 0.000 0.849 135 D CB 0.988 42.069 40.800 0.468 0.000 1.448 135 D HN 0.185 nan 8.370 nan 0.000 0.489 136 I N 2.480 123.122 120.570 0.119 0.000 2.498 136 I HA 0.398 4.576 4.170 0.012 0.000 0.290 136 I C -0.884 175.273 176.117 0.066 0.000 1.032 136 I CA -0.827 60.498 61.300 0.042 0.000 1.073 136 I CB 2.230 40.188 38.000 -0.070 0.000 1.251 136 I HN 0.368 nan 8.210 nan 0.000 0.426 137 C N 6.078 125.419 119.300 0.068 0.000 3.296 137 C HA 0.692 5.159 4.460 0.012 0.000 0.317 137 C C 0.417 175.442 174.990 0.058 0.000 1.040 137 C CA 0.328 59.397 59.018 0.084 0.000 1.352 137 C CB -0.823 26.992 27.740 0.125 0.000 1.797 137 C HN 1.167 nan 8.230 nan 0.000 0.552 138 G N 6.613 115.436 108.800 0.038 0.000 2.888 138 G HA2 -0.146 3.822 3.960 0.012 0.000 0.441 138 G HA3 -0.146 3.822 3.960 0.012 0.000 0.441 138 G C -1.698 173.214 174.900 0.020 0.000 1.461 138 G CA -0.173 44.943 45.100 0.027 0.000 0.897 138 G HN 0.375 nan 8.290 nan 0.000 0.547 139 P HA -0.005 nan 4.420 nan 0.000 0.221 139 P C 1.899 179.209 177.300 0.015 0.000 1.145 139 P CA 2.002 65.110 63.100 0.013 0.000 0.795 139 P CB -0.145 31.562 31.700 0.012 0.000 0.775 140 G N -1.691 107.121 108.800 0.020 0.000 2.511 140 G HA2 -0.060 3.907 3.960 0.012 0.000 0.217 140 G HA3 -0.060 3.907 3.960 0.012 0.000 0.217 140 G C 0.322 175.235 174.900 0.023 0.000 1.133 140 G CA 0.542 45.654 45.100 0.020 0.000 0.792 140 G HN 0.233 nan 8.290 nan 0.000 0.539 141 T N 0.242 114.815 114.554 0.031 0.000 2.809 141 T HA 0.539 4.896 4.350 0.012 0.000 0.296 141 T C -0.487 174.230 174.700 0.029 0.000 1.015 141 T CA -0.458 61.663 62.100 0.035 0.000 0.954 141 T CB 1.664 70.573 68.868 0.069 0.000 0.950 141 T HN 0.076 nan 8.240 nan 0.000 0.450 142 K N 3.576 123.984 120.400 0.012 0.000 3.050 142 K HA 0.242 4.569 4.320 0.012 0.000 0.185 142 K C -0.971 175.629 176.600 0.000 0.000 1.147 142 K CA -0.475 55.821 56.287 0.015 0.000 0.916 142 K CB 0.421 32.930 32.500 0.015 0.000 1.119 142 K HN 0.585 nan 8.250 nan 0.000 0.605 143 K N 1.268 121.656 120.400 -0.020 0.000 2.464 143 K HA 0.316 4.643 4.320 0.012 0.000 0.253 143 K C -1.305 175.233 176.600 -0.103 0.000 0.933 143 K CA -0.700 55.535 56.287 -0.086 0.000 0.801 143 K CB 2.069 34.461 32.500 -0.180 0.000 1.271 143 K HN 0.005 nan 8.250 nan 0.000 0.430 144 V N 4.631 124.505 119.914 -0.066 0.000 2.385 144 V HA 0.173 4.300 4.120 0.012 0.000 0.269 144 V C 0.086 176.146 176.094 -0.056 0.000 1.043 144 V CA -0.615 61.665 62.300 -0.032 0.000 0.906 144 V CB 0.442 32.330 31.823 0.108 0.000 0.995 144 V HN 0.693 nan 8.190 nan 0.000 0.467 145 H N 3.402 122.469 119.070 -0.006 0.000 2.683 145 H HA 0.382 4.945 4.556 0.012 0.000 0.339 145 H C -0.530 174.905 175.328 0.178 0.000 1.081 145 H CA 0.058 56.111 56.048 0.010 0.000 1.432 145 H CB 1.774 31.439 29.762 -0.161 0.000 1.462 145 H HN 0.419 nan 8.280 nan 0.000 0.557 146 V N 6.774 126.898 119.914 0.351 0.000 2.419 146 V HA 0.277 4.404 4.120 0.012 0.000 0.287 146 V C 0.110 176.498 176.094 0.490 0.000 1.017 146 V CA -0.478 62.083 62.300 0.434 0.000 0.844 146 V CB 1.099 33.214 31.823 0.487 0.000 1.011 146 V HN 0.528 nan 8.190 nan 0.000 0.429 147 I N 4.750 125.490 120.570 0.283 0.000 2.418 147 I HA 0.534 4.711 4.170 0.012 0.000 0.287 147 I C -1.000 175.184 176.117 0.111 0.000 1.008 147 I CA -0.345 61.148 61.300 0.321 0.000 1.104 147 I CB 1.907 40.060 38.000 0.256 0.000 1.264 147 I HN 0.364 nan 8.210 nan 0.000 0.438 148 F N 4.418 124.531 119.950 0.272 0.000 2.436 148 F HA 0.307 4.841 4.527 0.011 0.000 0.340 148 F C 0.724 176.701 175.800 0.295 0.000 1.113 148 F CA -0.520 57.622 58.000 0.236 0.000 1.022 148 F CB 1.253 40.334 39.000 0.135 0.000 1.128 148 F HN 0.450 nan 8.300 nan 0.000 0.466 149 N N 3.360 122.286 118.700 0.376 0.000 2.408 149 N HA 0.062 4.810 4.740 0.012 0.000 0.257 149 N C -1.789 173.928 175.510 0.345 0.000 1.064 149 N CA -0.168 53.012 53.050 0.216 0.000 0.952 149 N CB 0.534 38.983 38.487 -0.064 0.000 1.093 149 N HN 0.614 nan 8.380 nan 0.000 0.490 150 Y N 4.085 124.460 120.300 0.125 0.000 2.332 150 Y HA 0.210 4.767 4.550 0.011 0.000 0.326 150 Y C -0.216 175.677 175.900 -0.011 0.000 0.978 150 Y CA -0.638 57.461 58.100 -0.002 0.000 1.205 150 Y CB 0.666 39.109 38.460 -0.029 0.000 1.131 150 Y HN 0.639 nan 8.280 nan 0.000 0.462 151 K N 4.559 124.700 120.400 -0.432 0.000 3.077 151 K HA -0.217 4.110 4.320 0.012 0.000 0.264 151 K C 0.814 177.313 176.600 -0.169 0.000 1.008 151 K CA 0.991 57.051 56.287 -0.378 0.000 0.740 151 K CB -1.572 30.610 32.500 -0.530 0.000 1.273 151 K HN 1.323 nan 8.250 nan 0.000 0.477 152 G N -0.272 108.461 108.800 -0.111 0.000 2.143 152 G HA2 -0.318 3.650 3.960 0.012 0.000 0.248 152 G HA3 -0.318 3.650 3.960 0.012 0.000 0.248 152 G C -0.265 174.611 174.900 -0.040 0.000 0.991 152 G CA 0.566 45.619 45.100 -0.078 0.000 0.689 152 G HN 0.206 nan 8.290 nan 0.000 0.522 153 K N 0.416 120.822 120.400 0.011 0.000 2.345 153 K HA 0.337 4.665 4.320 0.012 0.000 0.255 153 K C -0.689 175.973 176.600 0.103 0.000 0.934 153 K CA -0.910 55.416 56.287 0.065 0.000 0.801 153 K CB 1.254 33.831 32.500 0.128 0.000 1.137 153 K HN 0.119 nan 8.250 nan 0.000 0.424 154 N N 2.087 120.823 118.700 0.060 0.000 2.437 154 N HA 0.157 4.904 4.740 0.012 0.000 0.243 154 N C -0.534 175.096 175.510 0.201 0.000 1.041 154 N CA -0.241 52.867 53.050 0.096 0.000 0.940 154 N CB 1.167 39.668 38.487 0.024 0.000 1.133 154 N HN 0.164 nan 8.380 nan 0.000 0.506 155 V N 3.363 123.460 119.914 0.304 0.000 2.370 155 V HA 0.319 4.447 4.120 0.012 0.000 0.283 155 V C 0.357 176.702 176.094 0.419 0.000 1.023 155 V CA -0.851 61.625 62.300 0.295 0.000 0.857 155 V CB 1.201 33.148 31.823 0.206 0.000 0.985 155 V HN 0.390 nan 8.190 nan 0.000 0.443 156 L N 4.725 126.121 121.223 0.290 0.000 2.350 156 L HA 0.438 4.785 4.340 0.012 0.000 0.275 156 L C 0.212 177.096 176.870 0.023 0.000 1.099 156 L CA 0.097 55.089 54.840 0.254 0.000 0.808 156 L CB 1.038 43.195 42.059 0.162 0.000 1.149 156 L HN 0.543 nan 8.230 nan 0.000 0.442 157 I N 2.539 123.007 120.570 -0.170 0.000 2.752 157 I HA -0.092 4.086 4.170 0.012 0.000 0.287 157 I C 0.949 176.747 176.117 -0.531 0.000 1.188 157 I CA 0.157 60.911 61.300 -0.910 0.000 1.427 157 I CB 0.549 38.093 38.000 -0.761 0.000 1.365 157 I HN 0.666 nan 8.210 nan 0.000 0.585 158 N N 5.836 124.179 118.700 -0.594 0.000 2.467 158 N HA 0.024 4.771 4.740 0.012 0.000 0.184 158 N C -0.436 174.939 175.510 -0.226 0.000 1.106 158 N CA 0.650 53.513 53.050 -0.311 0.000 0.892 158 N CB 0.059 38.394 38.487 -0.254 0.000 0.969 158 N HN 0.502 nan 8.380 nan 0.000 0.454 159 K N 0.698 120.942 120.400 -0.258 0.000 2.159 159 K HA 0.201 4.528 4.320 0.012 0.000 0.266 159 K C -0.955 175.582 176.600 -0.106 0.000 0.975 159 K CA -0.528 55.674 56.287 -0.143 0.000 0.865 159 K CB 1.236 33.675 32.500 -0.101 0.000 1.087 159 K HN -0.132 nan 8.250 nan 0.000 0.446 160 D N 2.709 123.069 120.400 -0.067 0.000 2.352 160 D HA 0.170 4.817 4.640 0.012 0.000 0.245 160 D C -0.866 175.420 176.300 -0.023 0.000 1.224 160 D CA -0.036 53.933 54.000 -0.052 0.000 0.879 160 D CB 0.304 41.080 40.800 -0.040 0.000 1.057 160 D HN 0.218 nan 8.370 nan 0.000 0.491 161 I N 2.971 123.532 120.570 -0.015 0.000 2.339 161 I HA 0.308 4.485 4.170 0.012 0.000 0.290 161 I C 0.305 176.434 176.117 0.019 0.000 0.994 161 I CA -0.971 60.345 61.300 0.027 0.000 1.191 161 I CB 1.375 39.426 38.000 0.085 0.000 1.343 161 I HN 0.124 nan 8.210 nan 0.000 0.458 162 R N 4.735 125.247 120.500 0.022 0.000 2.389 162 R HA 0.262 4.609 4.340 0.012 0.000 0.295 162 R C 0.037 176.367 176.300 0.050 0.000 1.075 162 R CA -0.012 56.100 56.100 0.020 0.000 1.005 162 R CB 0.673 30.978 30.300 0.008 0.000 0.987 162 R HN 0.775 nan 8.270 nan 0.000 0.452 163 S N 3.555 119.293 115.700 0.062 0.000 2.610 163 S HA 0.362 4.839 4.470 0.012 0.000 0.273 163 S C -0.449 174.201 174.600 0.084 0.000 1.274 163 S CA -0.894 57.381 58.200 0.125 0.000 1.023 163 S CB 1.083 64.352 63.200 0.115 0.000 0.962 163 S HN 0.419 nan 8.310 nan 0.000 0.523 164 K N 1.926 122.383 120.400 0.095 0.000 2.350 164 K HA 0.140 4.468 4.320 0.012 0.000 0.279 164 K C -0.041 176.630 176.600 0.119 0.000 1.027 164 K CA -0.086 56.186 56.287 -0.025 0.000 0.969 164 K CB 0.592 32.848 32.500 -0.407 0.000 0.954 164 K HN 0.877 nan 8.250 nan 0.000 0.474 165 D N -0.581 119.878 120.400 0.099 0.000 2.469 165 D HA -0.041 4.606 4.640 0.012 0.000 0.213 165 D C 0.147 176.526 176.300 0.132 0.000 1.135 165 D CA -0.186 53.878 54.000 0.107 0.000 0.834 165 D CB 0.038 40.866 40.800 0.047 0.000 1.009 165 D HN 0.482 nan 8.370 nan 0.000 0.507 166 D N 0.723 121.245 120.400 0.203 0.000 2.469 166 D HA 0.100 4.747 4.640 0.012 0.000 0.278 166 D C 0.581 176.973 176.300 0.153 0.000 1.231 166 D CA -0.351 53.770 54.000 0.202 0.000 1.075 166 D CB 0.423 41.421 40.800 0.330 0.000 1.121 166 D HN -0.091 nan 8.370 nan 0.000 0.571 167 E N -1.597 118.566 120.200 -0.062 0.000 2.479 167 E HA 0.202 4.559 4.350 0.012 0.000 0.193 167 E C -0.449 176.019 176.600 -0.219 0.000 1.049 167 E CA -0.102 56.182 56.400 -0.193 0.000 0.870 167 E CB -0.287 29.203 29.700 -0.351 0.000 0.944 167 E HN 0.253 nan 8.360 nan 0.000 0.492 168 F N 0.497 120.548 119.950 0.168 0.000 2.411 168 F HA 0.353 4.886 4.527 0.011 0.000 0.324 168 F C 0.962 176.630 175.800 -0.220 0.000 1.086 168 F CA -1.192 56.822 58.000 0.023 0.000 1.028 168 F CB 0.833 39.814 39.000 -0.032 0.000 1.284 168 F HN -0.369 nan 8.300 nan 0.000 0.501 169 T N 1.858 116.410 114.554 -0.003 0.000 2.814 169 T HA 0.206 4.563 4.350 0.012 0.000 0.297 169 T C -0.583 174.014 174.700 -0.172 0.000 0.956 169 T CA -0.082 61.986 62.100 -0.053 0.000 1.123 169 T CB -0.243 68.653 68.868 0.048 0.000 0.902 169 T HN 0.316 nan 8.240 nan 0.000 0.528 170 H N 1.773 120.913 119.070 0.116 0.000 2.690 170 H HA 0.433 4.996 4.556 0.012 0.000 0.368 170 H C -0.682 174.437 175.328 -0.348 0.000 1.150 170 H CA -0.890 55.084 56.048 -0.123 0.000 1.174 170 H CB 2.035 31.702 29.762 -0.159 0.000 1.684 170 H HN 0.349 nan 8.280 nan 0.000 0.538 171 L N 2.875 123.687 121.223 -0.685 0.000 2.289 171 L HA 0.294 4.641 4.340 0.012 0.000 0.285 171 L C -1.346 175.097 176.870 -0.711 0.000 1.049 171 L CA -0.236 54.224 54.840 -0.633 0.000 0.804 171 L CB 0.131 41.674 42.059 -0.860 0.000 1.195 171 L HN 0.406 nan 8.230 nan 0.000 0.428 172 Y N 2.747 122.781 120.300 -0.444 0.000 2.364 172 Y HA 0.649 5.205 4.550 0.011 0.000 0.340 172 Y C 0.011 175.874 175.900 -0.061 0.000 0.975 172 Y CA -0.597 57.304 58.100 -0.332 0.000 1.089 172 Y CB 2.282 40.327 38.460 -0.692 0.000 1.192 172 Y HN 0.512 nan 8.280 nan 0.000 0.454 173 T N 4.737 119.491 114.554 0.334 0.000 2.928 173 T HA 0.445 4.802 4.350 0.012 0.000 0.296 173 T C -1.676 173.026 174.700 0.004 0.000 1.000 173 T CA -0.544 61.679 62.100 0.204 0.000 0.989 173 T CB 1.170 70.070 68.868 0.054 0.000 1.005 173 T HN 0.378 nan 8.240 nan 0.000 0.442 174 L N 4.417 125.444 121.223 -0.326 0.000 2.341 174 L HA 0.752 5.099 4.340 0.012 0.000 0.278 174 L C -1.476 175.321 176.870 -0.122 0.000 1.005 174 L CA -0.625 53.906 54.840 -0.515 0.000 0.818 174 L CB 0.996 42.331 42.059 -1.206 0.000 1.259 174 L HN 0.660 nan 8.230 nan 0.000 0.418 175 I N 5.807 126.383 120.570 0.010 0.000 2.382 175 I HA 0.456 4.633 4.170 0.012 0.000 0.286 175 I C -0.909 175.307 176.117 0.165 0.000 1.002 175 I CA -0.709 60.640 61.300 0.081 0.000 1.135 175 I CB 1.838 39.877 38.000 0.065 0.000 1.288 175 I HN 0.257 nan 8.210 nan 0.000 0.448 176 V N 6.781 126.805 119.914 0.184 0.000 2.417 176 V HA 0.518 4.645 4.120 0.012 0.000 0.291 176 V C 0.097 176.288 176.094 0.162 0.000 1.024 176 V CA -0.720 61.732 62.300 0.253 0.000 0.861 176 V CB 1.562 33.613 31.823 0.380 0.000 0.985 176 V HN 0.658 nan 8.190 nan 0.000 0.436 177 R N 5.458 126.003 120.500 0.074 0.000 2.668 177 R HA 0.435 4.782 4.340 0.012 0.000 0.279 177 R C -1.924 174.154 176.300 -0.371 0.000 0.976 177 R CA -1.930 54.128 56.100 -0.070 0.000 0.978 177 R CB 1.819 32.092 30.300 -0.046 0.000 1.133 177 R HN 0.402 nan 8.270 nan 0.000 0.484 178 P HA -0.094 nan 4.420 nan 0.000 0.242 178 P C -0.133 176.707 177.300 -0.767 0.000 1.197 178 P CA 0.970 63.367 63.100 -1.172 0.000 0.765 178 P CB 0.193 31.598 31.700 -0.491 0.000 0.936 179 D N -1.444 118.728 120.400 -0.379 0.000 2.358 179 D HA 0.000 4.648 4.640 0.012 0.000 0.224 179 D C 0.199 176.429 176.300 -0.116 0.000 1.123 179 D CA -0.720 53.170 54.000 -0.184 0.000 0.833 179 D CB -1.014 39.727 40.800 -0.100 0.000 0.946 179 D HN -0.176 nan 8.370 nan 0.000 0.505 180 N N 0.040 118.647 118.700 -0.155 0.000 2.776 180 N HA -0.142 4.605 4.740 0.012 0.000 0.250 180 N C -0.627 174.909 175.510 0.044 0.000 1.112 180 N CA 1.344 54.376 53.050 -0.029 0.000 0.733 180 N CB -1.897 36.590 38.487 -0.001 0.000 1.097 180 N HN 0.682 nan 8.380 nan 0.000 0.558 181 T N -2.262 112.317 114.554 0.041 0.000 2.945 181 T HA 0.732 5.089 4.350 0.012 0.000 0.286 181 T C -0.194 174.627 174.700 0.201 0.000 1.025 181 T CA -0.671 61.493 62.100 0.108 0.000 1.039 181 T CB 2.316 71.194 68.868 0.017 0.000 1.068 181 T HN 0.269 nan 8.240 nan 0.000 0.497 182 Y N -1.225 119.157 120.300 0.137 0.000 2.588 182 Y HA 0.834 5.391 4.550 0.011 0.000 0.343 182 Y C -0.978 175.011 175.900 0.147 0.000 1.065 182 Y CA -1.270 56.938 58.100 0.181 0.000 1.038 182 Y CB 1.742 40.402 38.460 0.334 0.000 1.297 182 Y HN 0.956 nan 8.280 nan 0.000 0.467 183 E N 1.740 121.997 120.200 0.094 0.000 2.321 183 E HA 0.652 5.009 4.350 0.012 0.000 0.278 183 E C -2.222 174.469 176.600 0.151 0.000 0.902 183 E CA -0.952 55.439 56.400 -0.015 0.000 0.758 183 E CB 2.719 32.396 29.700 -0.039 0.000 1.213 183 E HN 0.686 nan 8.360 nan 0.000 0.426 184 V N 3.898 123.914 119.914 0.170 0.000 2.448 184 V HA 0.461 4.588 4.120 0.012 0.000 0.295 184 V C -0.510 175.655 176.094 0.119 0.000 1.025 184 V CA -0.740 61.674 62.300 0.190 0.000 0.859 184 V CB 1.680 33.707 31.823 0.340 0.000 0.988 184 V HN 0.588 nan 8.190 nan 0.000 0.431 185 K N 4.911 125.365 120.400 0.090 0.000 2.259 185 K HA 0.738 5.065 4.320 0.012 0.000 0.252 185 K C -1.249 175.301 176.600 -0.084 0.000 0.936 185 K CA -0.608 55.673 56.287 -0.010 0.000 0.810 185 K CB 2.628 35.097 32.500 -0.052 0.000 1.143 185 K HN 0.506 nan 8.250 nan 0.000 0.427 186 I N 2.173 122.623 120.570 -0.200 0.000 2.433 186 I HA 0.121 4.298 4.170 0.012 0.000 0.292 186 I C -0.569 175.257 176.117 -0.485 0.000 1.001 186 I CA -0.553 60.480 61.300 -0.444 0.000 1.119 186 I CB 1.709 39.433 38.000 -0.459 0.000 1.289 186 I HN 0.657 nan 8.210 nan 0.000 0.438 187 D N 4.785 124.731 120.400 -0.757 0.000 2.708 187 D HA -0.231 4.416 4.640 0.012 0.000 0.236 187 D C 0.378 176.196 176.300 -0.802 0.000 1.146 187 D CA 0.814 54.126 54.000 -1.147 0.000 0.662 187 D CB -1.044 39.353 40.800 -0.672 0.000 1.059 187 D HN 0.761 nan 8.370 nan 0.000 0.428 188 N N -1.621 116.751 118.700 -0.547 0.000 2.753 188 N HA -0.232 4.515 4.740 0.012 0.000 0.251 188 N C -0.649 174.782 175.510 -0.131 0.000 1.097 188 N CA 1.428 54.334 53.050 -0.240 0.000 0.786 188 N CB -0.890 37.535 38.487 -0.103 0.000 1.137 188 N HN 0.428 nan 8.380 nan 0.000 0.566 189 S N 0.086 115.693 115.700 -0.155 0.000 2.552 189 S HA 0.267 4.744 4.470 0.012 0.000 0.314 189 S C -0.307 174.249 174.600 -0.073 0.000 1.099 189 S CA -0.549 57.599 58.200 -0.086 0.000 1.070 189 S CB 1.406 64.562 63.200 -0.073 0.000 0.998 189 S HN 0.237 nan 8.310 nan 0.000 0.474 190 Q N 3.531 123.306 119.800 -0.042 0.000 2.269 190 Q HA 0.068 4.415 4.340 0.012 0.000 0.300 190 Q C 0.784 176.774 176.000 -0.018 0.000 1.070 190 Q CA 0.350 56.138 55.803 -0.025 0.000 0.957 190 Q CB 0.550 29.274 28.738 -0.023 0.000 1.131 190 Q HN 0.752 nan 8.270 nan 0.000 0.377 191 V N -0.017 119.901 119.914 0.005 0.000 3.635 191 V HA 0.427 4.554 4.120 0.012 0.000 0.266 191 V C -0.065 176.056 176.094 0.044 0.000 1.316 191 V CA 0.191 62.501 62.300 0.018 0.000 1.060 191 V CB 0.840 32.674 31.823 0.019 0.000 0.820 191 V HN 0.660 nan 8.190 nan 0.000 0.447 192 E N -0.281 119.956 120.200 0.062 0.000 2.390 192 E HA 0.734 5.091 4.350 0.012 0.000 0.280 192 E C -1.143 175.444 176.600 -0.021 0.000 0.992 192 E CA 0.294 56.742 56.400 0.080 0.000 0.790 192 E CB 2.292 32.114 29.700 0.205 0.000 1.248 192 E HN 0.334 nan 8.360 nan 0.000 0.447 193 S N 1.080 116.671 115.700 -0.181 0.000 2.586 193 S HA 0.847 5.324 4.470 0.012 0.000 0.277 193 S C -0.729 173.556 174.600 -0.525 0.000 1.131 193 S CA 0.328 58.209 58.200 -0.531 0.000 0.848 193 S CB 0.806 63.851 63.200 -0.259 0.000 1.091 193 S HN 1.197 nan 8.310 nan 0.000 0.453 194 G N 1.669 110.057 108.800 -0.686 0.000 2.368 194 G HA2 0.436 4.403 3.960 0.012 0.000 0.269 194 G HA3 0.436 4.403 3.960 0.012 0.000 0.269 194 G C -0.798 174.128 174.900 0.044 0.000 1.291 194 G CA 0.196 45.192 45.100 -0.173 0.000 0.903 194 G HN 1.829 nan 8.290 nan 0.000 0.483 195 S N -0.741 115.132 115.700 0.288 0.000 2.578 195 S HA 0.648 5.125 4.470 0.012 0.000 0.301 195 S C 1.286 176.198 174.600 0.519 0.000 1.091 195 S CA -0.538 57.864 58.200 0.336 0.000 1.032 195 S CB 1.710 65.014 63.200 0.174 0.000 1.064 195 S HN 0.768 nan 8.310 nan 0.000 0.508 196 L N 1.041 122.484 121.223 0.366 0.000 2.201 196 L HA -0.062 4.285 4.340 0.012 0.000 0.212 196 L C 2.362 179.452 176.870 0.367 0.000 1.105 196 L CA 1.312 56.298 54.840 0.244 0.000 0.775 196 L CB -0.581 41.346 42.059 -0.220 0.000 0.913 196 L HN 0.808 nan 8.230 nan 0.000 0.440 197 E N -0.292 120.050 120.200 0.236 0.000 2.285 197 E HA -0.129 4.228 4.350 0.012 0.000 0.194 197 E C 0.928 177.650 176.600 0.202 0.000 0.997 197 E CA 0.667 57.186 56.400 0.199 0.000 0.845 197 E CB 0.122 29.881 29.700 0.098 0.000 0.782 197 E HN 0.543 nan 8.360 nan 0.000 0.491 198 D N 0.514 121.049 120.400 0.224 0.000 2.388 198 D HA -0.010 4.637 4.640 0.012 0.000 0.208 198 D C 0.557 176.930 176.300 0.123 0.000 1.035 198 D CA 0.439 54.531 54.000 0.154 0.000 0.875 198 D CB 0.335 41.210 40.800 0.126 0.000 0.984 198 D HN 0.027 nan 8.370 nan 0.000 0.508 199 D N -0.794 119.722 120.400 0.195 0.000 2.440 199 D HA 0.083 4.730 4.640 0.012 0.000 0.216 199 D C 0.088 176.117 176.300 -0.451 0.000 1.150 199 D CA 0.028 53.956 54.000 -0.121 0.000 0.832 199 D CB 0.740 41.411 40.800 -0.216 0.000 0.992 199 D HN 0.197 nan 8.370 nan 0.000 0.502 200 W N 0.490 121.649 121.300 -0.235 0.000 3.107 200 W HA 0.210 4.878 4.660 0.013 0.000 0.331 200 W C -0.837 175.404 176.519 -0.464 0.000 1.204 200 W CA -0.662 56.380 57.345 -0.505 0.000 1.184 200 W CB 1.554 30.304 29.460 -1.183 0.000 1.421 200 W HN -0.301 nan 8.180 nan 0.000 0.544 201 D N 2.732 123.025 120.400 -0.178 0.000 2.767 201 D HA 0.233 4.880 4.640 0.012 0.000 0.241 201 D C 0.132 176.400 176.300 -0.053 0.000 1.187 201 D CA 0.161 54.114 54.000 -0.079 0.000 0.999 201 D CB -0.444 40.340 40.800 -0.028 0.000 1.042 201 D HN -0.070 nan 8.370 nan 0.000 0.510 302 D N 0.791 121.176 120.400 -0.025 0.000 2.303 302 D HA 0.537 5.184 4.640 0.012 0.000 0.236 302 D C 0.889 177.160 176.300 -0.049 0.000 1.068 302 D CA -0.241 53.736 54.000 -0.038 0.000 0.830 302 D CB 2.075 42.841 40.800 -0.057 0.000 1.109 302 D HN 0.412 nan 8.370 nan 0.000 0.496 303 A N 4.231 127.041 122.820 -0.016 0.000 2.016 303 A HA -0.082 4.246 4.320 0.012 0.000 0.217 303 A C 1.199 178.819 177.584 0.060 0.000 1.162 303 A CA 0.613 52.663 52.037 0.021 0.000 0.662 303 A CB -0.024 18.997 19.000 0.035 0.000 0.812 303 A HN 0.591 nan 8.150 nan 0.000 0.450 304 N N 0.024 118.703 118.700 -0.034 0.000 2.320 304 N HA 0.215 4.962 4.740 0.012 0.000 0.237 304 N C 0.881 176.201 175.510 -0.316 0.000 1.129 304 N CA 0.026 52.982 53.050 -0.158 0.000 0.854 304 N CB 0.229 38.599 38.487 -0.195 0.000 1.083 304 N HN 0.498 nan 8.380 nan 0.000 0.504 305 I N 0.428 120.834 120.570 -0.273 0.000 2.226 305 I HA -0.322 3.855 4.170 0.012 0.000 0.245 305 I C 2.378 178.179 176.117 -0.526 0.000 1.100 305 I CA 1.298 62.288 61.300 -0.516 0.000 1.374 305 I CB -0.365 37.178 38.000 -0.761 0.000 1.057 305 I HN 0.207 nan 8.210 nan 0.000 0.413 306 Y N 1.802 121.888 120.300 -0.357 0.000 2.333 306 Y HA 0.167 4.723 4.550 0.010 0.000 0.290 306 Y C 1.306 177.198 175.900 -0.014 0.000 1.144 306 Y CA 0.040 58.042 58.100 -0.164 0.000 1.228 306 Y CB -0.951 37.476 38.460 -0.055 0.000 0.985 306 Y HN 0.027 nan 8.280 nan 0.000 0.542 307 A N 0.207 122.350 122.820 -1.129 0.000 2.327 307 A HA 0.538 4.865 4.320 0.012 0.000 0.283 307 A C -1.666 175.496 177.584 -0.704 0.000 1.127 307 A CA -0.334 51.129 52.037 -0.957 0.000 0.810 307 A CB -0.176 18.159 19.000 -1.108 0.000 1.066 307 A HN 0.440 nan 8.150 nan 0.000 0.492 308 Y N 0.423 120.575 120.300 -0.246 0.000 2.442 308 Y HA 0.238 4.795 4.550 0.011 0.000 0.344 308 Y C 0.652 176.350 175.900 -0.336 0.000 0.976 308 Y CA -0.748 57.141 58.100 -0.351 0.000 1.040 308 Y CB 2.173 40.241 38.460 -0.653 0.000 1.228 308 Y HN 0.776 nan 8.280 nan 0.000 0.451 309 D N 0.904 121.200 120.400 -0.173 0.000 2.218 309 D HA -0.077 4.570 4.640 0.012 0.000 0.204 309 D C 0.213 176.408 176.300 -0.176 0.000 0.976 309 D CA 1.427 55.337 54.000 -0.150 0.000 0.853 309 D CB 0.312 41.033 40.800 -0.132 0.000 0.939 309 D HN 0.401 nan 8.370 nan 0.000 0.481 310 S N -0.815 114.707 115.700 -0.297 0.000 2.533 310 S HA 0.558 5.036 4.470 0.012 0.000 0.271 310 S C -1.171 173.067 174.600 -0.602 0.000 1.143 310 S CA -0.973 57.025 58.200 -0.337 0.000 0.891 310 S CB 1.054 64.133 63.200 -0.202 0.000 1.105 310 S HN -0.097 nan 8.310 nan 0.000 0.468 311 F N 1.287 120.964 119.950 -0.456 0.000 2.507 311 F HA 0.832 5.364 4.527 0.009 0.000 0.325 311 F C 0.877 176.528 175.800 -0.249 0.000 1.116 311 F CA -0.335 57.449 58.000 -0.360 0.000 0.930 311 F CB 2.402 41.074 39.000 -0.548 0.000 1.146 311 F HN 0.963 nan 8.300 nan 0.000 0.447 312 A N 1.668 124.322 122.820 -0.277 0.000 2.425 312 A HA 0.605 4.932 4.320 0.012 0.000 0.201 312 A C -0.706 176.087 177.584 -1.319 0.000 1.431 312 A CA 0.062 51.658 52.037 -0.735 0.000 1.066 312 A CB 0.476 19.260 19.000 -0.360 0.000 1.318 312 A HN 0.421 nan 8.150 nan 0.000 0.534 313 V N 0.603 120.022 119.914 -0.824 0.000 2.851 313 V HA 0.470 4.597 4.120 0.012 0.000 0.307 313 V C -1.017 175.074 176.094 -0.005 0.000 1.129 313 V CA -0.458 61.531 62.300 -0.518 0.000 0.932 313 V CB 1.957 33.605 31.823 -0.290 0.000 1.024 313 V HN 0.427 nan 8.190 nan 0.000 0.426 314 L N 3.331 124.514 121.223 -0.067 0.000 2.307 314 L HA 0.980 5.327 4.340 0.012 0.000 0.284 314 L C 0.265 177.110 176.870 -0.042 0.000 1.023 314 L CA 0.140 54.970 54.840 -0.018 0.000 0.810 314 L CB 1.395 43.335 42.059 -0.197 0.000 1.231 314 L HN 0.837 nan 8.230 nan 0.000 0.423 315 G N 4.980 113.879 108.800 0.166 0.000 2.519 315 G HA2 0.599 4.567 3.960 0.012 0.000 0.307 315 G HA3 0.599 4.567 3.960 0.012 0.000 0.307 315 G C -1.532 173.417 174.900 0.083 0.000 1.266 315 G CA -0.671 44.572 45.100 0.238 0.000 0.970 315 G HN 0.552 nan 8.290 nan 0.000 0.481 316 L N 1.869 123.107 121.223 0.024 0.000 2.313 316 L HA 0.308 4.655 4.340 0.012 0.000 0.273 316 L C -0.894 176.008 176.870 0.053 0.000 1.028 316 L CA -0.682 54.105 54.840 -0.088 0.000 0.871 316 L CB 1.501 43.395 42.059 -0.274 0.000 1.242 316 L HN 0.553 nan 8.230 nan 0.000 0.434 317 D N 5.212 125.650 120.400 0.062 0.000 2.427 317 D HA 0.602 5.249 4.640 0.012 0.000 0.226 317 D C -0.975 175.404 176.300 0.132 0.000 1.076 317 D CA -0.047 54.037 54.000 0.140 0.000 0.849 317 D CB 0.737 41.650 40.800 0.188 0.000 1.052 317 D HN 0.245 nan 8.370 nan 0.000 0.515 318 L N 2.523 123.882 121.223 0.226 0.000 2.393 318 L HA 0.575 4.922 4.340 0.012 0.000 0.260 318 L C -0.935 176.199 176.870 0.440 0.000 1.002 318 L CA -1.182 53.774 54.840 0.194 0.000 0.818 318 L CB 2.292 44.371 42.059 0.035 0.000 1.369 318 L HN 0.426 nan 8.230 nan 0.000 0.412 319 W N 2.531 123.916 121.300 0.142 0.000 2.587 319 W HA 0.560 5.227 4.660 0.012 0.000 0.324 319 W C -1.683 174.825 176.519 -0.018 0.000 1.040 319 W CA -0.289 57.013 57.345 -0.070 0.000 1.222 319 W CB 2.043 31.360 29.460 -0.238 0.000 1.381 319 W HN 0.585 nan 8.180 nan 0.000 0.483 320 Q N 3.573 122.778 119.800 -0.991 0.000 2.359 320 Q HA 0.240 4.587 4.340 0.012 0.000 0.274 320 Q C 0.144 175.518 176.000 -1.043 0.000 1.074 320 Q CA -0.637 54.707 55.803 -0.765 0.000 0.810 320 Q CB 3.192 31.709 28.738 -0.368 0.000 1.342 320 Q HN 0.379 nan 8.270 nan 0.000 0.427 321 V N 1.268 120.840 119.914 -0.569 0.000 2.365 321 V HA -0.004 4.123 4.120 0.012 0.000 0.232 321 V C 0.529 176.485 176.094 -0.230 0.000 1.065 321 V CA 0.803 62.906 62.300 -0.329 0.000 1.054 321 V CB -0.079 31.709 31.823 -0.060 0.000 0.685 321 V HN 0.615 nan 8.190 nan 0.000 0.480 322 K N 2.140 122.447 120.400 -0.154 0.000 2.315 322 K HA 0.183 4.510 4.320 0.012 0.000 0.291 322 K C 0.288 176.802 176.600 -0.143 0.000 1.074 322 K CA -0.037 56.177 56.287 -0.122 0.000 0.936 322 K CB 0.408 32.857 32.500 -0.084 0.000 1.049 322 K HN 0.621 nan 8.250 nan 0.000 0.471 323 S N 2.514 118.131 115.700 -0.138 0.000 2.661 323 S HA 0.618 5.095 4.470 0.012 0.000 0.265 323 S C 0.955 175.482 174.600 -0.123 0.000 1.225 323 S CA -0.015 58.094 58.200 -0.152 0.000 0.986 323 S CB 1.433 64.561 63.200 -0.121 0.000 1.008 323 S HN 0.885 nan 8.310 nan 0.000 0.565 324 G N -0.694 108.019 108.800 -0.145 0.000 2.227 324 G HA2 -0.097 3.870 3.960 0.012 0.000 0.168 324 G HA3 -0.097 3.870 3.960 0.012 0.000 0.168 324 G C 0.027 174.840 174.900 -0.145 0.000 1.006 324 G CA -0.154 44.873 45.100 -0.123 0.000 0.684 324 G HN 0.938 nan 8.290 nan 0.000 0.489 325 T N 1.672 116.128 114.554 -0.163 0.000 2.916 325 T HA 0.511 4.868 4.350 0.012 0.000 0.303 325 T C 0.573 175.054 174.700 -0.366 0.000 1.025 325 T CA 0.565 62.504 62.100 -0.268 0.000 1.142 325 T CB 1.095 69.793 68.868 -0.284 0.000 0.947 325 T HN 0.306 nan 8.240 nan 0.000 0.544 326 I N 3.302 123.595 120.570 -0.463 0.000 2.406 326 I HA 0.434 4.611 4.170 0.012 0.000 0.290 326 I C -0.756 175.067 176.117 -0.490 0.000 0.999 326 I CA -0.776 60.304 61.300 -0.365 0.000 1.124 326 I CB 1.278 39.117 38.000 -0.269 0.000 1.289 326 I HN 0.488 nan 8.210 nan 0.000 0.441 327 F N 3.922 123.790 119.950 -0.137 0.000 2.469 327 F HA 0.538 5.072 4.527 0.012 0.000 0.332 327 F C 0.099 175.838 175.800 -0.101 0.000 1.103 327 F CA -0.375 57.565 58.000 -0.100 0.000 0.979 327 F CB 1.381 40.392 39.000 0.018 0.000 1.137 327 F HN 0.369 nan 8.300 nan 0.000 0.463 328 D N 0.353 120.768 120.400 0.025 0.000 2.596 328 D HA 0.282 4.929 4.640 0.012 0.000 0.262 328 D C -0.924 175.396 176.300 0.035 0.000 1.210 328 D CA -0.900 53.193 54.000 0.156 0.000 0.873 328 D CB 1.451 42.310 40.800 0.098 0.000 1.408 328 D HN 0.607 nan 8.370 nan 0.000 0.441 329 N N 0.157 118.995 118.700 0.230 0.000 2.738 329 N HA -0.225 4.522 4.740 0.012 0.000 0.249 329 N C -0.733 174.985 175.510 0.346 0.000 1.047 329 N CA 0.209 53.418 53.050 0.265 0.000 0.707 329 N CB -1.400 37.154 38.487 0.112 0.000 0.937 329 N HN 0.183 nan 8.380 nan 0.000 0.545 330 F N 0.527 120.723 119.950 0.409 0.000 2.529 330 F HA 0.316 4.849 4.527 0.011 0.000 0.365 330 F C 0.714 176.673 175.800 0.265 0.000 1.102 330 F CA -0.205 58.055 58.000 0.433 0.000 1.271 330 F CB 0.518 39.830 39.000 0.521 0.000 1.120 330 F HN 0.075 nan 8.300 nan 0.000 0.579 331 L N 5.252 126.745 121.223 0.449 0.000 2.505 331 L HA 0.594 4.941 4.340 0.012 0.000 0.266 331 L C -1.354 175.652 176.870 0.226 0.000 0.954 331 L CA -0.367 54.575 54.840 0.170 0.000 0.852 331 L CB 1.498 43.562 42.059 0.009 0.000 1.282 331 L HN 0.477 nan 8.230 nan 0.000 0.403 332 I N 4.286 124.944 120.570 0.146 0.000 2.382 332 I HA 0.566 4.744 4.170 0.012 0.000 0.286 332 I C -0.138 175.988 176.117 0.015 0.000 1.002 332 I CA -0.286 61.083 61.300 0.115 0.000 1.135 332 I CB 1.839 39.872 38.000 0.056 0.000 1.288 332 I HN 0.661 nan 8.210 nan 0.000 0.448 333 T N 2.715 117.281 114.554 0.020 0.000 2.865 333 T HA 0.298 4.656 4.350 0.012 0.000 0.294 333 T C 0.201 174.881 174.700 -0.034 0.000 1.119 333 T CA -0.663 61.333 62.100 -0.174 0.000 1.007 333 T CB 1.409 70.237 68.868 -0.068 0.000 1.225 333 T HN 0.682 nan 8.240 nan 0.000 0.515 334 N N 1.146 119.751 118.700 -0.158 0.000 2.235 334 N HA 0.161 4.908 4.740 0.012 0.000 0.209 334 N C -0.630 174.892 175.510 0.021 0.000 1.122 334 N CA -0.223 52.848 53.050 0.034 0.000 0.845 334 N CB 0.359 38.874 38.487 0.047 0.000 1.004 334 N HN 0.501 nan 8.380 nan 0.000 0.499 335 D N 0.565 120.974 120.400 0.014 0.000 2.542 335 D HA 0.180 4.827 4.640 0.012 0.000 0.252 335 D C 0.170 176.523 176.300 0.088 0.000 1.222 335 D CA -0.244 53.782 54.000 0.044 0.000 0.895 335 D CB 1.670 42.486 40.800 0.027 0.000 1.207 335 D HN 0.019 nan 8.370 nan 0.000 0.558 336 E N 1.838 122.079 120.200 0.068 0.000 2.077 336 E HA -0.169 4.188 4.350 0.012 0.000 0.193 336 E C 1.763 178.402 176.600 0.065 0.000 0.989 336 E CA 1.215 57.652 56.400 0.062 0.000 0.800 336 E CB 0.237 29.963 29.700 0.043 0.000 0.746 336 E HN 0.560 nan 8.360 nan 0.000 0.452 337 A N 0.618 123.481 122.820 0.072 0.000 1.902 337 A HA -0.209 4.118 4.320 0.012 0.000 0.217 337 A C 2.007 179.649 177.584 0.098 0.000 1.181 337 A CA 1.288 53.368 52.037 0.072 0.000 0.623 337 A CB -0.749 18.291 19.000 0.067 0.000 0.818 337 A HN 0.433 nan 8.150 nan 0.000 0.443 338 Y N 0.405 120.714 120.300 0.016 0.000 2.242 338 Y HA -0.038 4.525 4.550 0.021 0.000 0.291 338 Y C 2.595 178.537 175.900 0.069 0.000 1.137 338 Y CA 1.199 59.312 58.100 0.023 0.000 1.181 338 Y CB -0.260 38.181 38.460 -0.031 0.000 0.989 338 Y HN 0.325 nan 8.280 nan 0.000 0.527 339 A N 0.280 123.091 122.820 -0.016 0.000 1.877 339 A HA -0.254 4.073 4.320 0.012 0.000 0.216 339 A C 2.202 179.781 177.584 -0.008 0.000 1.186 339 A CA 1.899 53.924 52.037 -0.020 0.000 0.620 339 A CB -0.921 18.118 19.000 0.064 0.000 0.822 339 A HN 0.645 nan 8.150 nan 0.000 0.443 340 E N -0.239 119.961 120.200 -0.000 0.000 2.110 340 E HA -0.225 4.132 4.350 0.012 0.000 0.193 340 E C 1.925 178.524 176.600 -0.003 0.000 0.988 340 E CA 1.332 57.737 56.400 0.008 0.000 0.804 340 E CB -0.123 29.587 29.700 0.016 0.000 0.745 340 E HN 0.750 nan 8.360 nan 0.000 0.458 341 E N -0.227 119.947 120.200 -0.044 0.000 2.015 341 E HA -0.181 4.176 4.350 0.012 0.000 0.191 341 E C 1.928 178.483 176.600 -0.076 0.000 0.991 341 E CA 1.063 57.431 56.400 -0.054 0.000 0.802 341 E CB -0.301 29.366 29.700 -0.055 0.000 0.759 341 E HN 0.252 nan 8.360 nan 0.000 0.447 342 F N 1.469 121.185 119.950 -0.390 0.000 2.120 342 F HA -0.192 4.348 4.527 0.023 0.000 0.300 342 F C 2.123 177.857 175.800 -0.110 0.000 1.095 342 F CA 1.887 59.694 58.000 -0.322 0.000 1.249 342 F CB -0.700 37.997 39.000 -0.505 0.000 0.995 342 F HN -0.006 nan 8.300 nan 0.000 0.480 343 G N 0.083 108.880 108.800 -0.004 0.000 2.446 343 G HA2 -0.337 3.630 3.960 0.012 0.000 0.217 343 G HA3 -0.337 3.630 3.960 0.012 0.000 0.217 343 G C 1.601 176.565 174.900 0.108 0.000 1.168 343 G CA 1.062 46.183 45.100 0.035 0.000 0.771 343 G HN 0.361 nan 8.290 nan 0.000 0.551 344 N N 0.790 119.536 118.700 0.078 0.000 2.244 344 N HA -0.050 4.698 4.740 0.012 0.000 0.183 344 N C 2.046 177.517 175.510 -0.064 0.000 1.016 344 N CA 0.910 53.997 53.050 0.062 0.000 0.866 344 N CB -0.203 38.309 38.487 0.041 0.000 0.980 344 N HN 0.529 nan 8.380 nan 0.000 0.430 345 E N -0.490 119.637 120.200 -0.123 0.000 2.427 345 E HA -0.046 4.311 4.350 0.012 0.000 0.196 345 E C 1.415 177.869 176.600 -0.244 0.000 1.028 345 E CA 1.007 57.306 56.400 -0.168 0.000 0.864 345 E CB 0.259 29.869 29.700 -0.151 0.000 0.813 345 E HN 0.531 nan 8.360 nan 0.000 0.514 346 T N -2.546 111.832 114.554 -0.294 0.000 3.478 346 T HA -0.072 4.286 4.350 0.012 0.000 0.223 346 T C 1.518 176.140 174.700 -0.130 0.000 0.958 346 T CA -0.109 61.821 62.100 -0.284 0.000 1.324 346 T CB -0.889 67.675 68.868 -0.507 0.000 1.262 346 T HN 0.314 nan 8.240 nan 0.000 0.379 347 W N 2.809 123.987 121.300 -0.205 0.000 2.321 347 W HA 0.078 4.743 4.660 0.010 0.000 0.306 347 W C 2.324 178.771 176.519 -0.121 0.000 1.217 347 W CA 1.915 59.175 57.345 -0.142 0.000 1.257 347 W CB -0.862 28.522 29.460 -0.126 0.000 1.145 347 W HN 0.445 nan 8.180 nan 0.000 0.509 348 G N 0.311 108.862 108.800 -0.415 0.000 2.442 348 G HA2 -0.271 3.696 3.960 0.012 0.000 0.219 348 G HA3 -0.271 3.696 3.960 0.012 0.000 0.219 348 G C 1.394 175.972 174.900 -0.536 0.000 1.141 348 G CA 1.654 46.316 45.100 -0.729 0.000 0.763 348 G HN 0.303 nan 8.290 nan 0.000 0.554 349 V N 0.750 120.462 119.914 -0.337 0.000 2.379 349 V HA -0.133 3.995 4.120 0.012 0.000 0.245 349 V C 3.132 179.078 176.094 -0.246 0.000 1.044 349 V CA 2.229 64.384 62.300 -0.243 0.000 1.036 349 V CB -0.712 31.013 31.823 -0.163 0.000 0.664 349 V HN 0.373 nan 8.190 nan 0.000 0.453 350 T N -0.164 114.230 114.554 -0.266 0.000 2.684 350 T HA -0.271 4.087 4.350 0.012 0.000 0.267 350 T C 1.910 176.454 174.700 -0.260 0.000 1.036 350 T CA 1.963 63.940 62.100 -0.206 0.000 1.148 350 T CB -0.234 68.541 68.868 -0.154 0.000 0.863 350 T HN 0.470 nan 8.240 nan 0.000 0.436 351 K N 1.135 121.238 120.400 -0.495 0.000 2.015 351 K HA -0.205 4.122 4.320 0.012 0.000 0.216 351 K C 2.413 178.834 176.600 -0.298 0.000 1.052 351 K CA 1.812 57.803 56.287 -0.492 0.000 0.937 351 K CB -0.401 31.576 32.500 -0.870 0.000 0.719 351 K HN 0.304 nan 8.250 nan 0.000 0.446 352 A N 0.374 123.027 122.820 -0.277 0.000 1.930 352 A HA 0.090 4.417 4.320 0.012 0.000 0.215 352 A C 2.257 179.761 177.584 -0.133 0.000 1.176 352 A CA 1.408 53.328 52.037 -0.196 0.000 0.632 352 A CB -0.573 18.322 19.000 -0.175 0.000 0.819 352 A HN 0.529 nan 8.150 nan 0.000 0.445 353 A N 0.037 122.789 122.820 -0.113 0.000 1.933 353 A HA -0.175 4.153 4.320 0.012 0.000 0.218 353 A C 2.010 179.587 177.584 -0.011 0.000 1.175 353 A CA 1.770 53.772 52.037 -0.057 0.000 0.628 353 A CB -0.495 18.479 19.000 -0.043 0.000 0.814 353 A HN 0.685 nan 8.150 nan 0.000 0.444 354 E N -0.080 120.129 120.200 0.014 0.000 2.051 354 E HA -0.278 4.079 4.350 0.012 0.000 0.192 354 E C 2.024 178.748 176.600 0.206 0.000 0.991 354 E CA 1.686 58.179 56.400 0.155 0.000 0.799 354 E CB -0.127 29.689 29.700 0.193 0.000 0.748 354 E HN 0.490 nan 8.360 nan 0.000 0.449 355 K N 0.810 121.239 120.400 0.048 0.000 2.026 355 K HA -0.124 4.204 4.320 0.012 0.000 0.208 355 K C 0.994 177.566 176.600 -0.047 0.000 1.048 355 K CA 1.039 57.296 56.287 -0.049 0.000 0.929 355 K CB -0.129 32.176 32.500 -0.324 0.000 0.713 355 K HN 0.123 nan 8.250 nan 0.000 0.439 359 D N 1.620 121.955 120.400 -0.108 0.000 2.104 359 D HA -0.183 4.465 4.640 0.012 0.000 0.194 359 D C 1.465 177.722 176.300 -0.071 0.000 0.994 359 D CA 1.425 55.377 54.000 -0.081 0.000 0.830 359 D CB 0.031 40.793 40.800 -0.064 0.000 0.959 359 D HN 0.360 nan 8.370 nan 0.000 0.452 360 K N 0.729 121.090 120.400 -0.066 0.000 2.026 360 K HA -0.184 4.143 4.320 0.012 0.000 0.208 360 K C 2.062 178.629 176.600 -0.055 0.000 1.048 360 K CA 1.187 57.442 56.287 -0.054 0.000 0.929 360 K CB -0.034 32.438 32.500 -0.047 0.000 0.713 360 K HN 0.129 nan 8.250 nan 0.000 0.439 361 Q N 0.304 120.063 119.800 -0.069 0.000 2.061 361 Q HA -0.176 4.171 4.340 0.012 0.000 0.204 361 Q C 1.754 177.717 176.000 -0.061 0.000 0.984 361 Q CA 1.881 57.645 55.803 -0.065 0.000 0.846 361 Q CB -0.034 28.657 28.738 -0.077 0.000 0.902 361 Q HN 0.405 nan 8.270 nan 0.000 0.421 362 D N 0.469 120.822 120.400 -0.077 0.000 2.144 362 D HA -0.144 4.503 4.640 0.012 0.000 0.199 362 D C 1.470 177.740 176.300 -0.049 0.000 0.984 362 D CA 0.967 54.926 54.000 -0.069 0.000 0.834 362 D CB -0.138 40.612 40.800 -0.084 0.000 0.955 362 D HN 0.323 nan 8.370 nan 0.000 0.465 363 E N 0.479 120.651 120.200 -0.047 0.000 2.265 363 E HA -0.092 4.265 4.350 0.012 0.000 0.196 363 E C 0.567 177.149 176.600 -0.030 0.000 0.996 363 E CA 0.636 57.014 56.400 -0.036 0.000 0.832 363 E CB 0.166 29.845 29.700 -0.035 0.000 0.756 363 E HN 0.479 nan 8.360 nan 0.000 0.491 364 E N 0.000 120.182 120.200 -0.030 0.000 2.725 364 E HA 0.000 4.357 4.350 0.012 0.000 0.291 364 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 364 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 364 E HN 0.000 nan 8.360 nan 0.000 0.440