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 1gjp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHTAEFLETE PTEISSVLAG GYNHPLLRQW QSERQLTKNM LIFPLFISDN DATA SEQUENCE PDDFTEIDSL PNINRIGVNR LKDYLKPLVA KGLRSVILFG VPLIPGTKDP DATA SEQUENCE VGTAADDPAG PVIQGIKFIR EYFPELYIIC DVCLCEYTSH GHCGVLYDDG DATA SEQUENCE TINRERSVSR LAAVAVNYAK AGAHCVAPSD MIDGRIRDIK RGLINANLAH DATA SEQUENCE KTFVLSYAAK FSGNLYGPFR DAACSAPSNG DRKCYQLPPA GRGLARRALE DATA SEQUENCE RDMSEGADGI IVKPSTFYLD IMRDASEICK DLPICAYHVS GEYAMLHAAA DATA SEQUENCE EKGVVDLKTI AFESHQGFLR AGARLIITYL APEFLDWLDE 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 0.000 176.336 176.300 0.061 0.000 1.140 1 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 H N 2.314 121.386 119.070 0.002 0.000 2.944 2 H HA 0.533 5.095 4.556 0.010 0.000 0.278 2 H C -0.345 174.985 175.328 0.004 0.000 1.083 2 H CA 0.800 56.847 56.048 -0.000 0.000 1.479 2 H CB 0.633 30.391 29.762 -0.006 0.000 1.486 2 H HN 0.618 nan 8.280 nan 0.000 0.493 3 T N 2.039 116.319 114.554 -0.457 0.000 2.952 3 T HA 0.664 5.020 4.350 0.010 0.000 0.286 3 T C 0.182 174.601 174.700 -0.467 0.000 1.024 3 T CA -0.773 61.135 62.100 -0.321 0.000 1.029 3 T CB 1.494 70.285 68.868 -0.127 0.000 1.094 3 T HN 0.767 nan 8.240 nan 0.000 0.515 4 A N 1.422 124.109 122.820 -0.222 0.000 2.438 4 A HA 0.365 4.691 4.320 0.010 0.000 0.280 4 A C 0.416 177.900 177.584 -0.167 0.000 1.160 4 A CA -0.440 51.475 52.037 -0.203 0.000 0.821 4 A CB -0.518 18.441 19.000 -0.069 0.000 1.101 4 A HN 0.884 nan 8.150 nan 0.000 0.515 5 E N 2.206 122.248 120.200 -0.262 0.000 2.277 5 E HA 0.567 4.923 4.350 0.010 0.000 0.274 5 E C -1.643 174.762 176.600 -0.326 0.000 1.022 5 E CA -0.377 55.942 56.400 -0.135 0.000 0.853 5 E CB 0.626 30.278 29.700 -0.080 0.000 1.086 5 E HN 0.488 nan 8.360 nan 0.000 0.397 6 F N 3.655 123.593 119.950 -0.020 0.000 2.539 6 F HA 0.335 4.868 4.527 0.009 0.000 0.328 6 F C -0.273 175.522 175.800 -0.008 0.000 1.148 6 F CA -0.705 57.288 58.000 -0.012 0.000 0.940 6 F CB 1.166 40.157 39.000 -0.015 0.000 1.194 6 F HN 0.289 nan 8.300 nan 0.000 0.438 7 L N 2.066 123.365 121.223 0.127 0.000 2.418 7 L HA 0.336 4.682 4.340 0.010 0.000 0.265 7 L C 0.464 177.386 176.870 0.086 0.000 1.143 7 L CA -0.667 54.222 54.840 0.082 0.000 0.809 7 L CB 0.932 43.016 42.059 0.042 0.000 1.124 7 L HN 0.586 nan 8.230 nan 0.000 0.456 8 E N 1.019 121.254 120.200 0.058 0.000 2.376 8 E HA 0.128 4.483 4.350 0.010 0.000 0.266 8 E C -0.595 176.027 176.600 0.036 0.000 1.009 8 E CA -0.043 56.383 56.400 0.042 0.000 0.902 8 E CB 0.755 30.472 29.700 0.028 0.000 0.972 8 E HN 0.636 nan 8.360 nan 0.000 0.439 9 T N 0.598 115.171 114.554 0.033 0.000 2.916 9 T HA 0.409 4.765 4.350 0.010 0.000 0.292 9 T C -0.132 174.579 174.700 0.019 0.000 1.064 9 T CA -1.098 61.019 62.100 0.027 0.000 1.011 9 T CB 1.326 70.214 68.868 0.033 0.000 1.152 9 T HN 0.336 nan 8.240 nan 0.000 0.510 10 E N 1.447 121.657 120.200 0.016 0.000 2.392 10 E HA 0.402 4.758 4.350 0.010 0.000 0.259 10 E C -2.113 174.493 176.600 0.011 0.000 1.108 10 E CA -1.380 55.028 56.400 0.012 0.000 0.916 10 E CB 0.018 29.725 29.700 0.012 0.000 0.989 10 E HN 0.484 nan 8.360 nan 0.000 0.432 11 P HA -0.021 nan 4.420 nan 0.000 0.269 11 P C -0.856 176.449 177.300 0.008 0.000 1.217 11 P CA 0.006 63.110 63.100 0.007 0.000 0.783 11 P CB 0.290 31.993 31.700 0.005 0.000 0.898 12 T N 2.291 116.850 114.554 0.007 0.000 2.888 12 T HA 0.063 4.419 4.350 0.010 0.000 0.301 12 T C 0.229 174.934 174.700 0.009 0.000 1.001 12 T CA -0.208 61.898 62.100 0.009 0.000 1.147 12 T CB -0.008 68.864 68.868 0.007 0.000 0.931 12 T HN 0.326 nan 8.240 nan 0.000 0.541 13 E N 2.891 123.098 120.200 0.011 0.000 2.313 13 E HA 0.171 4.527 4.350 0.010 0.000 0.276 13 E C 1.043 177.651 176.600 0.012 0.000 1.031 13 E CA -0.335 56.072 56.400 0.011 0.000 0.857 13 E CB 1.357 31.064 29.700 0.013 0.000 1.040 13 E HN 0.569 nan 8.360 nan 0.000 0.408 14 I N 1.884 122.461 120.570 0.012 0.000 2.208 14 I HA -0.328 3.848 4.170 0.010 0.000 0.245 14 I C 2.521 178.648 176.117 0.018 0.000 1.097 14 I CA 1.547 62.855 61.300 0.013 0.000 1.363 14 I CB -0.270 37.737 38.000 0.013 0.000 1.051 14 I HN 0.505 nan 8.210 nan 0.000 0.413 15 S N -0.442 115.268 115.700 0.018 0.000 2.440 15 S HA -0.186 4.290 4.470 0.010 0.000 0.240 15 S C 1.920 176.534 174.600 0.024 0.000 1.014 15 S CA 1.649 59.861 58.200 0.021 0.000 0.980 15 S CB -0.535 62.676 63.200 0.018 0.000 0.775 15 S HN 0.365 nan 8.310 nan 0.000 0.499 16 S N 0.469 116.183 115.700 0.023 0.000 2.461 16 S HA 0.194 4.670 4.470 0.010 0.000 0.228 16 S C 0.479 175.098 174.600 0.031 0.000 1.005 16 S CA 0.235 58.451 58.200 0.026 0.000 0.942 16 S CB -0.042 63.171 63.200 0.021 0.000 0.776 16 S HN 0.422 nan 8.310 nan 0.000 0.514 17 V N 3.131 123.062 119.914 0.028 0.000 2.334 17 V HA 0.283 4.408 4.120 0.010 0.000 0.267 17 V C 0.557 176.675 176.094 0.039 0.000 1.040 17 V CA 0.032 62.347 62.300 0.025 0.000 0.866 17 V CB 0.793 32.623 31.823 0.012 0.000 1.019 17 V HN 0.369 nan 8.190 nan 0.000 0.468 18 L N 3.373 124.632 121.223 0.060 0.000 2.537 18 L HA 0.220 4.566 4.340 0.010 0.000 0.224 18 L C 2.426 179.353 176.870 0.095 0.000 1.065 18 L CA 0.797 55.705 54.840 0.114 0.000 0.860 18 L CB -0.228 41.940 42.059 0.182 0.000 1.086 18 L HN 0.676 nan 8.230 nan 0.000 0.482 19 A N 0.901 123.687 122.820 -0.056 0.000 2.125 19 A HA -0.090 4.236 4.320 0.010 0.000 0.219 19 A C 2.277 179.673 177.584 -0.314 0.000 1.156 19 A CA 1.465 53.258 52.037 -0.407 0.000 0.671 19 A CB -0.981 17.815 19.000 -0.341 0.000 0.794 19 A HN 0.423 nan 8.150 nan 0.000 0.459 20 G N -0.467 108.261 108.800 -0.120 0.000 2.479 20 G HA2 -0.006 3.959 3.960 0.010 0.000 0.220 20 G HA3 -0.006 3.959 3.960 0.010 0.000 0.220 20 G C 1.291 176.172 174.900 -0.031 0.000 1.115 20 G CA 1.111 46.169 45.100 -0.070 0.000 0.757 20 G HN 0.703 nan 8.290 nan 0.000 0.560 21 G N -0.593 108.229 108.800 0.036 0.000 2.777 21 G HA2 0.241 4.207 3.960 0.010 0.000 0.211 21 G HA3 0.241 4.207 3.960 0.010 0.000 0.211 21 G C 0.595 175.626 174.900 0.218 0.000 1.149 21 G CA 0.611 45.800 45.100 0.148 0.000 0.785 21 G HN 0.715 nan 8.290 nan 0.000 0.536 22 Y N -0.822 119.484 120.300 0.010 0.000 2.624 22 Y HA 0.348 4.904 4.550 0.010 0.000 0.302 22 Y C 0.599 176.489 175.900 -0.016 0.000 0.939 22 Y CA -1.260 56.838 58.100 -0.004 0.000 1.116 22 Y CB -0.756 37.707 38.460 0.006 0.000 1.173 22 Y HN 0.082 nan 8.280 nan 0.000 0.631 23 N N -1.425 117.190 118.700 -0.141 0.000 2.373 23 N HA 0.021 4.767 4.740 0.010 0.000 0.181 23 N C 0.046 175.538 175.510 -0.030 0.000 1.082 23 N CA 0.238 53.207 53.050 -0.134 0.000 0.885 23 N CB 0.207 38.611 38.487 -0.137 0.000 0.977 23 N HN 0.538 nan 8.380 nan 0.000 0.462 24 H N -0.229 118.768 119.070 -0.121 0.000 2.637 24 H HA 0.236 4.798 4.556 0.009 0.000 0.363 24 H C -1.942 173.314 175.328 -0.120 0.000 1.131 24 H CA -1.954 54.014 56.048 -0.132 0.000 1.183 24 H CB 2.462 32.109 29.762 -0.191 0.000 1.637 24 H HN -0.231 nan 8.280 nan 0.000 0.531 25 P HA -0.213 nan 4.420 nan 0.000 0.217 25 P C 1.599 178.837 177.300 -0.104 0.000 1.158 25 P CA 0.984 63.909 63.100 -0.291 0.000 0.887 25 P CB 0.212 31.674 31.700 -0.396 0.000 0.792 26 L N -1.608 119.640 121.223 0.042 0.000 2.362 26 L HA -0.040 4.306 4.340 0.010 0.000 0.219 26 L C 2.051 178.778 176.870 -0.239 0.000 1.134 26 L CA 1.388 56.215 54.840 -0.022 0.000 0.807 26 L CB -0.947 41.091 42.059 -0.036 0.000 0.927 26 L HN -0.114 nan 8.230 nan 0.000 0.447 27 L N -1.161 119.931 121.223 -0.219 0.000 2.313 27 L HA -0.028 4.318 4.340 0.010 0.000 0.214 27 L C 2.284 179.187 176.870 0.055 0.000 1.119 27 L CA 0.506 55.215 54.840 -0.218 0.000 0.809 27 L CB -0.333 41.646 42.059 -0.134 0.000 0.933 27 L HN 0.203 nan 8.230 nan 0.000 0.449 28 R N -0.475 120.053 120.500 0.047 0.000 2.299 28 R HA -0.034 4.312 4.340 0.010 0.000 0.197 28 R C 1.878 178.233 176.300 0.092 0.000 0.971 28 R CA 0.368 56.512 56.100 0.073 0.000 1.030 28 R CB 0.112 30.434 30.300 0.037 0.000 0.932 28 R HN 0.495 nan 8.270 nan 0.000 0.477 29 Q N -0.890 118.986 119.800 0.125 0.000 2.204 29 Q HA -0.074 4.271 4.340 0.010 0.000 0.198 29 Q C 1.375 177.555 176.000 0.300 0.000 0.946 29 Q CA 0.690 56.602 55.803 0.182 0.000 0.859 29 Q CB 0.083 28.932 28.738 0.184 0.000 0.946 29 Q HN 0.349 nan 8.270 nan 0.000 0.474 30 W N 1.992 123.320 121.300 0.048 0.000 2.374 30 W HA -0.096 4.570 4.660 0.010 0.000 0.288 30 W C 1.947 178.489 176.519 0.037 0.000 1.218 30 W CA 0.696 58.066 57.345 0.042 0.000 1.245 30 W CB -0.243 29.246 29.460 0.048 0.000 1.126 30 W HN 0.167 nan 8.180 nan 0.000 0.545 31 Q N -0.035 119.927 119.800 0.270 0.000 2.451 31 Q HA 0.015 4.360 4.340 0.010 0.000 0.206 31 Q C 0.867 176.924 176.000 0.096 0.000 0.947 31 Q CA 0.582 56.480 55.803 0.159 0.000 0.937 31 Q CB -0.384 28.426 28.738 0.120 0.000 1.025 31 Q HN 0.221 nan 8.270 nan 0.000 0.511 32 S N -0.181 115.581 115.700 0.102 0.000 2.525 32 S HA 0.198 4.674 4.470 0.010 0.000 0.278 32 S C 0.802 175.434 174.600 0.053 0.000 1.234 32 S CA -0.581 57.659 58.200 0.067 0.000 1.058 32 S CB 1.507 64.751 63.200 0.073 0.000 0.983 32 S HN 0.094 nan 8.310 nan 0.000 0.495 33 E N 2.189 122.412 120.200 0.038 0.000 2.285 33 E HA 0.050 4.406 4.350 0.010 0.000 0.194 33 E C 0.249 176.864 176.600 0.025 0.000 0.997 33 E CA 0.624 57.040 56.400 0.027 0.000 0.845 33 E CB 0.145 29.859 29.700 0.023 0.000 0.782 33 E HN 0.588 nan 8.360 nan 0.000 0.491 34 R N 0.407 120.927 120.500 0.032 0.000 2.584 34 R HA 0.248 4.594 4.340 0.010 0.000 0.276 34 R C -1.043 175.282 176.300 0.042 0.000 1.046 34 R CA -0.342 55.776 56.100 0.030 0.000 0.906 34 R CB 2.014 32.328 30.300 0.024 0.000 1.215 34 R HN -0.047 nan 8.270 nan 0.000 0.449 35 Q N 1.896 121.723 119.800 0.045 0.000 2.230 35 Q HA 0.314 4.660 4.340 0.010 0.000 0.253 35 Q C -0.761 175.272 176.000 0.055 0.000 0.919 35 Q CA -1.112 54.729 55.803 0.063 0.000 0.908 35 Q CB 1.952 30.734 28.738 0.074 0.000 1.245 35 Q HN 0.234 nan 8.270 nan 0.000 0.437 36 L N 2.892 124.158 121.223 0.072 0.000 2.418 36 L HA 0.142 4.488 4.340 0.010 0.000 0.274 36 L C -0.334 176.571 176.870 0.058 0.000 1.135 36 L CA 0.874 55.738 54.840 0.041 0.000 0.870 36 L CB 0.256 42.331 42.059 0.027 0.000 1.154 36 L HN 0.745 nan 8.230 nan 0.000 0.462 37 T N 0.867 115.433 114.554 0.020 0.000 2.930 37 T HA 0.426 4.781 4.350 0.010 0.000 0.290 37 T C 0.934 175.633 174.700 -0.001 0.000 1.052 37 T CA -0.898 61.218 62.100 0.026 0.000 1.017 37 T CB 1.424 70.302 68.868 0.016 0.000 1.137 37 T HN 0.508 nan 8.240 nan 0.000 0.511 38 K N 0.584 120.993 120.400 0.014 0.000 2.148 38 K HA -0.084 4.242 4.320 0.010 0.000 0.204 38 K C 1.646 178.231 176.600 -0.024 0.000 1.050 38 K CA 1.450 57.739 56.287 0.003 0.000 0.942 38 K CB -0.202 32.310 32.500 0.020 0.000 0.724 38 K HN 0.709 nan 8.250 nan 0.000 0.446 39 N N 0.298 118.979 118.700 -0.031 0.000 2.521 39 N HA -0.084 4.661 4.740 0.010 0.000 0.188 39 N C 1.211 176.674 175.510 -0.078 0.000 1.146 39 N CA 0.686 53.704 53.050 -0.054 0.000 0.893 39 N CB -0.097 38.355 38.487 -0.058 0.000 0.975 39 N HN 0.139 nan 8.380 nan 0.000 0.451 40 M N -0.192 119.366 119.600 -0.071 0.000 2.506 40 M HA 0.187 4.673 4.480 0.010 0.000 0.260 40 M C -0.051 176.194 176.300 -0.092 0.000 1.104 40 M CA 0.400 55.649 55.300 -0.084 0.000 1.112 40 M CB 0.247 32.803 32.600 -0.072 0.000 1.401 40 M HN 0.063 nan 8.290 nan 0.000 0.473 41 L N 1.236 122.411 121.223 -0.079 0.000 2.290 41 L HA 0.355 4.701 4.340 0.010 0.000 0.284 41 L C -0.773 176.072 176.870 -0.041 0.000 1.078 41 L CA -0.319 54.481 54.840 -0.066 0.000 0.815 41 L CB 0.769 42.793 42.059 -0.058 0.000 1.162 41 L HN 0.077 nan 8.230 nan 0.000 0.435 42 I N 3.665 124.210 120.570 -0.041 0.000 2.418 42 I HA 0.276 4.452 4.170 0.010 0.000 0.287 42 I C -0.688 175.464 176.117 0.058 0.000 1.008 42 I CA -0.318 60.973 61.300 -0.015 0.000 1.104 42 I CB 1.772 39.723 38.000 -0.082 0.000 1.264 42 I HN 0.317 nan 8.210 nan 0.000 0.438 43 F N 9.285 129.189 119.950 -0.076 0.000 2.404 43 F HA 0.605 5.138 4.527 0.009 0.000 0.354 43 F C -2.455 173.324 175.800 -0.035 0.000 1.122 43 F CA -3.501 54.468 58.000 -0.052 0.000 1.080 43 F CB 1.026 40.032 39.000 0.010 0.000 1.131 43 F HN 0.209 nan 8.300 nan 0.000 0.471 44 P HA 0.269 nan 4.420 nan 0.000 0.275 44 P C -1.037 175.962 177.300 -0.501 0.000 1.227 44 P CA 0.025 62.973 63.100 -0.253 0.000 0.781 44 P CB 0.739 32.361 31.700 -0.129 0.000 0.906 45 L N 3.570 124.591 121.223 -0.337 0.000 2.333 45 L HA 0.475 4.821 4.340 0.010 0.000 0.280 45 L C -0.490 176.229 176.870 -0.252 0.000 1.004 45 L CA -0.618 54.062 54.840 -0.266 0.000 0.820 45 L CB 0.983 42.954 42.059 -0.146 0.000 1.247 45 L HN 0.265 nan 8.230 nan 0.000 0.416 46 F N 4.132 124.046 119.950 -0.060 0.000 2.361 46 F HA 0.395 4.928 4.527 0.010 0.000 0.364 46 F C 0.162 175.913 175.800 -0.082 0.000 1.120 46 F CA -0.641 57.331 58.000 -0.047 0.000 1.102 46 F CB 1.005 39.914 39.000 -0.152 0.000 1.183 46 F HN 0.164 nan 8.300 nan 0.000 0.476 47 I N 2.493 123.113 120.570 0.084 0.000 2.315 47 I HA 0.187 4.363 4.170 0.010 0.000 0.291 47 I C 0.523 176.655 176.117 0.025 0.000 1.006 47 I CA -0.307 61.007 61.300 0.023 0.000 1.265 47 I CB 0.934 38.931 38.000 -0.004 0.000 1.387 47 I HN 0.414 nan 8.210 nan 0.000 0.475 48 S N 3.512 119.209 115.700 -0.005 0.000 2.632 48 S HA 0.183 4.659 4.470 0.010 0.000 0.271 48 S C 0.933 175.527 174.600 -0.010 0.000 1.260 48 S CA -0.588 57.603 58.200 -0.015 0.000 1.010 48 S CB 0.852 64.031 63.200 -0.035 0.000 0.965 48 S HN 0.658 nan 8.310 nan 0.000 0.534 49 D N 1.266 121.663 120.400 -0.004 0.000 2.347 49 D HA -0.043 4.603 4.640 0.010 0.000 0.213 49 D C 0.330 176.623 176.300 -0.011 0.000 0.985 49 D CA 0.183 54.184 54.000 0.001 0.000 0.879 49 D CB -0.440 40.370 40.800 0.016 0.000 0.919 49 D HN 0.305 nan 8.370 nan 0.000 0.526 50 N N 1.856 120.546 118.700 -0.018 0.000 2.402 50 N HA 0.048 4.794 4.740 0.010 0.000 0.252 50 N C -1.619 173.875 175.510 -0.025 0.000 1.118 50 N CA -1.712 51.326 53.050 -0.020 0.000 0.945 50 N CB 1.349 39.824 38.487 -0.020 0.000 1.147 50 N HN -0.103 nan 8.380 nan 0.000 0.495 51 P HA -0.045 nan 4.420 nan 0.000 0.225 51 P C -0.204 177.065 177.300 -0.051 0.000 1.148 51 P CA 1.061 64.129 63.100 -0.052 0.000 0.779 51 P CB 0.444 32.113 31.700 -0.052 0.000 0.780 52 D N -0.486 119.897 120.400 -0.029 0.000 2.358 52 D HA 0.056 4.702 4.640 0.010 0.000 0.224 52 D C 0.199 176.505 176.300 0.009 0.000 1.123 52 D CA 0.033 54.020 54.000 -0.021 0.000 0.833 52 D CB 0.008 40.798 40.800 -0.017 0.000 0.946 52 D HN 0.114 nan 8.370 nan 0.000 0.505 53 D N -0.011 120.398 120.400 0.014 0.000 2.362 53 D HA 0.153 4.798 4.640 0.010 0.000 0.242 53 D C -0.711 175.686 176.300 0.162 0.000 1.132 53 D CA 0.160 54.186 54.000 0.043 0.000 0.907 53 D CB 0.602 41.401 40.800 -0.002 0.000 1.195 53 D HN -0.113 nan 8.370 nan 0.000 0.429 54 F N 1.004 120.903 119.950 -0.085 0.000 3.704 54 F HA 0.088 4.621 4.527 0.010 0.000 0.427 54 F C -1.063 174.687 175.800 -0.082 0.000 1.015 54 F CA -0.335 57.608 58.000 -0.095 0.000 1.517 54 F CB 0.563 39.518 39.000 -0.075 0.000 2.598 54 F HN 0.038 nan 8.300 nan 0.000 0.788 55 T N 2.735 117.158 114.554 -0.219 0.000 2.792 55 T HA 0.309 4.665 4.350 0.010 0.000 0.280 55 T C -0.276 174.249 174.700 -0.291 0.000 0.990 55 T CA -0.655 61.328 62.100 -0.194 0.000 0.960 55 T CB 1.678 70.460 68.868 -0.143 0.000 0.939 55 T HN 0.277 nan 8.240 nan 0.000 0.439 56 E N 2.389 122.448 120.200 -0.236 0.000 2.415 56 E HA 0.075 4.431 4.350 0.010 0.000 0.263 56 E C -0.333 176.132 176.600 -0.224 0.000 0.995 56 E CA 0.169 56.433 56.400 -0.227 0.000 0.915 56 E CB 0.552 30.164 29.700 -0.146 0.000 0.951 56 E HN 0.493 nan 8.360 nan 0.000 0.449 57 I N 4.165 124.579 120.570 -0.260 0.000 2.281 57 I HA -0.022 4.154 4.170 0.010 0.000 0.293 57 I C 0.800 176.789 176.117 -0.214 0.000 1.085 57 I CA -0.049 61.083 61.300 -0.281 0.000 1.257 57 I CB 0.620 38.373 38.000 -0.412 0.000 1.430 57 I HN 0.546 nan 8.210 nan 0.000 0.489 58 D N 2.766 123.063 120.400 -0.172 0.000 2.973 58 D HA -0.321 4.325 4.640 0.010 0.000 0.203 58 D C 1.788 178.020 176.300 -0.114 0.000 1.096 58 D CA 2.648 56.572 54.000 -0.126 0.000 0.876 58 D CB -0.013 40.719 40.800 -0.112 0.000 0.979 58 D HN 0.621 nan 8.370 nan 0.000 0.495 59 S N -1.308 114.319 115.700 -0.122 0.000 2.597 59 S HA 0.223 4.699 4.470 0.010 0.000 0.224 59 S C 0.292 174.837 174.600 -0.092 0.000 0.955 59 S CA -0.480 57.664 58.200 -0.093 0.000 0.933 59 S CB 0.480 63.633 63.200 -0.077 0.000 0.788 59 S HN 0.116 nan 8.310 nan 0.000 0.488 60 L N 2.656 123.801 121.223 -0.131 0.000 2.457 60 L HA 0.555 4.901 4.340 0.010 0.000 0.252 60 L C -2.829 174.006 176.870 -0.059 0.000 1.132 60 L CA -2.278 52.493 54.840 -0.115 0.000 0.938 60 L CB 0.903 42.784 42.059 -0.297 0.000 1.246 60 L HN -0.117 nan 8.230 nan 0.000 0.476 61 P HA -0.017 nan 4.420 nan 0.000 0.259 61 P C 0.122 177.424 177.300 0.003 0.000 1.155 61 P CA 0.698 63.724 63.100 -0.123 0.000 0.759 61 P CB 0.259 31.667 31.700 -0.487 0.000 0.753 62 N N -0.142 118.549 118.700 -0.015 0.000 2.713 62 N HA -0.181 4.565 4.740 0.010 0.000 0.251 62 N C -0.291 175.273 175.510 0.090 0.000 1.117 62 N CA 1.103 54.188 53.050 0.060 0.000 0.770 62 N CB -1.112 37.452 38.487 0.128 0.000 1.137 62 N HN 0.334 nan 8.380 nan 0.000 0.566 63 I N 0.918 121.489 120.570 0.002 0.000 2.474 63 I HA 0.354 4.530 4.170 0.010 0.000 0.294 63 I C 0.374 176.367 176.117 -0.208 0.000 1.005 63 I CA -0.607 60.672 61.300 -0.034 0.000 1.113 63 I CB 1.859 39.811 38.000 -0.079 0.000 1.289 63 I HN -0.035 nan 8.210 nan 0.000 0.436 64 N N 4.244 122.761 118.700 -0.305 0.000 2.577 64 N HA 0.529 5.274 4.740 0.010 0.000 0.285 64 N C -0.645 174.634 175.510 -0.385 0.000 1.309 64 N CA -0.913 51.853 53.050 -0.474 0.000 0.798 64 N CB 1.447 39.389 38.487 -0.907 0.000 1.463 64 N HN 0.336 nan 8.380 nan 0.000 0.518 65 R N 0.822 121.098 120.500 -0.373 0.000 2.255 65 R HA 0.545 4.890 4.340 0.010 0.000 0.326 65 R C -1.098 175.089 176.300 -0.189 0.000 0.986 65 R CA -0.358 55.609 56.100 -0.222 0.000 0.847 65 R CB 0.143 30.318 30.300 -0.208 0.000 1.111 65 R HN 0.603 nan 8.270 nan 0.000 0.452 66 I N 2.579 123.089 120.570 -0.101 0.000 2.545 66 I HA 0.384 4.560 4.170 0.010 0.000 0.292 66 I C 0.683 176.789 176.117 -0.017 0.000 1.040 66 I CA -0.913 60.387 61.300 0.000 0.000 1.068 66 I CB 2.217 40.224 38.000 0.012 0.000 1.251 66 I HN 0.603 nan 8.210 nan 0.000 0.424 67 G N 3.221 112.014 108.800 -0.013 0.000 2.502 67 G HA2 0.443 4.409 3.960 0.010 0.000 0.305 67 G HA3 0.443 4.409 3.960 0.010 0.000 0.305 67 G C 0.947 175.762 174.900 -0.143 0.000 1.190 67 G CA -0.582 44.480 45.100 -0.063 0.000 0.933 67 G HN 0.449 nan 8.290 nan 0.000 0.503 68 V N 0.885 120.680 119.914 -0.198 0.000 2.370 68 V HA -0.228 3.898 4.120 0.010 0.000 0.252 68 V C 2.042 177.842 176.094 -0.490 0.000 1.068 68 V CA 1.908 63.975 62.300 -0.388 0.000 1.061 68 V CB -0.484 31.178 31.823 -0.268 0.000 0.656 68 V HN 0.687 nan 8.190 nan 0.000 0.455 69 N N 0.260 118.804 118.700 -0.261 0.000 2.398 69 N HA 0.005 4.751 4.740 0.010 0.000 0.188 69 N C 1.369 176.784 175.510 -0.158 0.000 1.122 69 N CA 0.348 53.280 53.050 -0.196 0.000 0.866 69 N CB 0.041 38.469 38.487 -0.098 0.000 0.970 69 N HN 0.490 nan 8.380 nan 0.000 0.462 70 R N -0.109 120.287 120.500 -0.174 0.000 2.404 70 R HA 0.305 4.650 4.340 0.010 0.000 0.237 70 R C 1.830 178.087 176.300 -0.072 0.000 0.907 70 R CA -0.211 55.811 56.100 -0.130 0.000 1.063 70 R CB -0.023 30.205 30.300 -0.119 0.000 1.134 70 R HN 0.191 nan 8.270 nan 0.000 0.529 71 L N 1.009 122.138 121.223 -0.157 0.000 2.072 71 L HA -0.062 4.284 4.340 0.010 0.000 0.205 71 L C 2.583 179.611 176.870 0.264 0.000 1.079 71 L CA 1.436 56.244 54.840 -0.054 0.000 0.752 71 L CB -0.268 41.496 42.059 -0.491 0.000 0.906 71 L HN 0.119 nan 8.230 nan 0.000 0.436 72 K N -0.145 120.495 120.400 0.400 0.000 2.148 72 K HA -0.203 4.123 4.320 0.010 0.000 0.204 72 K C 1.453 178.352 176.600 0.498 0.000 1.050 72 K CA 1.626 58.385 56.287 0.786 0.000 0.942 72 K CB 0.081 33.059 32.500 0.796 0.000 0.724 72 K HN 0.164 nan 8.250 nan 0.000 0.446 73 D N -0.634 119.938 120.400 0.287 0.000 2.234 73 D HA -0.107 4.539 4.640 0.010 0.000 0.205 73 D C 1.394 177.803 176.300 0.182 0.000 0.962 73 D CA 0.621 54.733 54.000 0.188 0.000 0.855 73 D CB 0.036 40.885 40.800 0.082 0.000 0.951 73 D HN 0.289 nan 8.370 nan 0.000 0.500 74 Y N 0.444 120.796 120.300 0.087 0.000 2.314 74 Y HA 0.114 4.669 4.550 0.009 0.000 0.294 74 Y C 1.683 177.660 175.900 0.127 0.000 1.119 74 Y CA 1.056 59.222 58.100 0.111 0.000 1.179 74 Y CB 0.009 38.566 38.460 0.161 0.000 1.025 74 Y HN -0.107 nan 8.280 nan 0.000 0.541 75 L N -0.077 121.161 121.223 0.026 0.000 2.529 75 L HA 0.039 4.385 4.340 0.010 0.000 0.223 75 L C 2.165 178.960 176.870 -0.124 0.000 1.113 75 L CA 0.469 55.184 54.840 -0.209 0.000 0.861 75 L CB -0.202 41.576 42.059 -0.468 0.000 1.012 75 L HN 0.062 nan 8.230 nan 0.000 0.461 76 K N 1.101 121.608 120.400 0.177 0.000 2.025 76 K HA -0.090 4.236 4.320 0.010 0.000 0.207 76 K C -0.538 176.138 176.600 0.127 0.000 1.049 76 K CA 1.197 57.672 56.287 0.313 0.000 0.933 76 K CB -0.652 32.039 32.500 0.318 0.000 0.714 76 K HN 0.096 nan 8.250 nan 0.000 0.438 77 P HA -0.170 nan 4.420 nan 0.000 0.216 77 P C 1.166 178.449 177.300 -0.028 0.000 1.150 77 P CA 1.325 64.427 63.100 0.003 0.000 0.837 77 P CB -0.019 31.664 31.700 -0.029 0.000 0.786 78 L N -0.965 120.210 121.223 -0.080 0.000 2.005 78 L HA -0.116 4.230 4.340 0.010 0.000 0.207 78 L C 2.592 179.437 176.870 -0.042 0.000 1.072 78 L CA 1.237 56.019 54.840 -0.097 0.000 0.744 78 L CB -1.299 40.673 42.059 -0.146 0.000 0.895 78 L HN -0.188 nan 8.230 nan 0.000 0.433 79 V N 0.300 120.204 119.914 -0.017 0.000 2.469 79 V HA -0.267 3.858 4.120 0.010 0.000 0.251 79 V C 2.549 178.680 176.094 0.063 0.000 1.064 79 V CA 1.788 64.114 62.300 0.043 0.000 1.066 79 V CB -0.875 31.032 31.823 0.139 0.000 0.667 79 V HN 0.494 nan 8.190 nan 0.000 0.461 80 A N -1.180 121.678 122.820 0.063 0.000 2.208 80 A HA -0.017 4.309 4.320 0.010 0.000 0.209 80 A C 2.148 179.746 177.584 0.024 0.000 1.161 80 A CA 0.728 52.795 52.037 0.050 0.000 0.782 80 A CB -0.208 18.826 19.000 0.056 0.000 0.816 80 A HN 0.499 nan 8.150 nan 0.000 0.477 81 K N -1.594 118.810 120.400 0.006 0.000 2.361 81 K HA 0.220 4.546 4.320 0.010 0.000 0.194 81 K C 0.956 177.555 176.600 -0.002 0.000 1.032 81 K CA 0.591 56.874 56.287 -0.006 0.000 1.048 81 K CB 0.303 32.782 32.500 -0.036 0.000 0.842 81 K HN 0.561 nan 8.250 nan 0.000 0.526 82 G N 1.338 110.141 108.800 0.004 0.000 2.205 82 G HA2 -0.178 3.788 3.960 0.010 0.000 0.180 82 G HA3 -0.178 3.788 3.960 0.010 0.000 0.180 82 G C -0.324 174.576 174.900 -0.001 0.000 1.004 82 G CA -0.570 44.534 45.100 0.007 0.000 0.670 82 G HN 0.122 nan 8.290 nan 0.000 0.496 83 L N 1.322 122.539 121.223 -0.009 0.000 2.540 83 L HA 0.542 4.888 4.340 0.010 0.000 0.276 83 L C 1.373 178.250 176.870 0.011 0.000 1.212 83 L CA 0.503 55.339 54.840 -0.006 0.000 0.893 83 L CB 0.442 42.495 42.059 -0.010 0.000 1.138 83 L HN 0.161 nan 8.230 nan 0.000 0.491 84 R N 1.952 122.458 120.500 0.011 0.000 2.419 84 R HA 0.305 4.651 4.340 0.010 0.000 0.235 84 R C -0.203 176.124 176.300 0.045 0.000 0.899 84 R CA 0.141 56.250 56.100 0.015 0.000 1.048 84 R CB 0.403 30.690 30.300 -0.022 0.000 1.182 84 R HN 0.662 nan 8.270 nan 0.000 0.544 85 S N 0.159 115.890 115.700 0.051 0.000 2.533 85 S HA 0.536 5.012 4.470 0.010 0.000 0.271 85 S C -1.175 173.468 174.600 0.072 0.000 1.143 85 S CA -0.600 57.653 58.200 0.089 0.000 0.891 85 S CB 1.643 64.889 63.200 0.077 0.000 1.105 85 S HN -0.017 nan 8.310 nan 0.000 0.468 86 V N 2.365 122.311 119.914 0.054 0.000 2.914 86 V HA 0.777 4.903 4.120 0.010 0.000 0.314 86 V C -0.620 175.448 176.094 -0.044 0.000 1.084 86 V CA -0.885 61.421 62.300 0.010 0.000 0.963 86 V CB 1.697 33.516 31.823 -0.006 0.000 1.025 86 V HN 0.914 nan 8.190 nan 0.000 0.432 87 I N 3.460 123.977 120.570 -0.089 0.000 2.389 87 I HA 0.543 4.719 4.170 0.010 0.000 0.288 87 I C -1.005 174.972 176.117 -0.234 0.000 0.999 87 I CA -0.830 60.377 61.300 -0.156 0.000 1.129 87 I CB 1.246 39.169 38.000 -0.128 0.000 1.288 87 I HN 0.670 nan 8.210 nan 0.000 0.444 88 L N 7.650 128.678 121.223 -0.326 0.000 2.289 88 L HA 0.469 4.814 4.340 0.010 0.000 0.285 88 L C -1.194 175.373 176.870 -0.506 0.000 1.049 88 L CA -0.453 54.201 54.840 -0.309 0.000 0.804 88 L CB 0.934 42.847 42.059 -0.243 0.000 1.195 88 L HN 0.467 nan 8.230 nan 0.000 0.428 89 F N 0.666 120.502 119.950 -0.190 0.000 2.477 89 F HA 0.545 5.077 4.527 0.009 0.000 0.335 89 F C 0.845 176.628 175.800 -0.029 0.000 1.130 89 F CA -0.686 57.259 58.000 -0.092 0.000 0.948 89 F CB 1.845 40.735 39.000 -0.183 0.000 1.154 89 F HN 0.429 nan 8.300 nan 0.000 0.439 90 G N 1.415 110.329 108.800 0.189 0.000 2.395 90 G HA2 0.515 4.481 3.960 0.010 0.000 0.283 90 G HA3 0.515 4.481 3.960 0.010 0.000 0.283 90 G C -1.017 173.921 174.900 0.063 0.000 1.178 90 G CA -0.511 44.678 45.100 0.149 0.000 0.837 90 G HN 0.485 nan 8.290 nan 0.000 0.518 91 V N 4.102 124.037 119.914 0.035 0.000 2.313 91 V HA 0.247 4.373 4.120 0.010 0.000 0.262 91 V C -2.156 173.913 176.094 -0.041 0.000 1.011 91 V CA -1.437 60.837 62.300 -0.044 0.000 0.858 91 V CB 1.151 32.947 31.823 -0.046 0.000 1.104 91 V HN 0.671 nan 8.190 nan 0.000 0.456 92 P HA 0.255 nan 4.420 nan 0.000 0.276 92 P C 0.321 177.605 177.300 -0.025 0.000 1.264 92 P CA 0.171 63.279 63.100 0.012 0.000 0.769 92 P CB 1.651 33.407 31.700 0.093 0.000 0.840 93 L N 2.975 124.183 121.223 -0.024 0.000 2.664 93 L HA 0.246 4.592 4.340 0.010 0.000 0.233 93 L C 1.187 178.043 176.870 -0.024 0.000 1.113 93 L CA -0.337 54.481 54.840 -0.037 0.000 0.896 93 L CB 0.029 42.059 42.059 -0.047 0.000 1.163 93 L HN 0.280 nan 8.230 nan 0.000 0.497 94 I N 1.793 122.358 120.570 -0.009 0.000 2.683 94 I HA 0.020 4.196 4.170 0.010 0.000 0.286 94 I C -1.811 174.302 176.117 -0.006 0.000 1.175 94 I CA -1.432 59.864 61.300 -0.005 0.000 1.429 94 I CB 0.265 38.267 38.000 0.003 0.000 1.371 94 I HN -0.176 nan 8.210 nan 0.000 0.569 95 P HA 0.082 nan 4.420 nan 0.000 0.269 95 P C 0.753 178.051 177.300 -0.003 0.000 1.209 95 P CA 0.379 63.474 63.100 -0.009 0.000 0.776 95 P CB 0.643 32.337 31.700 -0.010 0.000 0.876 96 G N 1.322 110.120 108.800 -0.004 0.000 2.179 96 G HA2 -0.295 3.671 3.960 0.010 0.000 0.260 96 G HA3 -0.295 3.671 3.960 0.010 0.000 0.260 96 G C 1.096 176.000 174.900 0.006 0.000 0.977 96 G CA 0.708 45.808 45.100 0.000 0.000 0.641 96 G HN 0.513 nan 8.290 nan 0.000 0.533 97 T N 0.751 115.312 114.554 0.012 0.000 3.043 97 T HA 0.164 4.520 4.350 0.010 0.000 0.263 97 T C 1.246 175.973 174.700 0.045 0.000 1.094 97 T CA 1.149 63.269 62.100 0.032 0.000 1.127 97 T CB 0.058 68.953 68.868 0.046 0.000 0.905 97 T HN 0.507 nan 8.240 nan 0.000 0.490 98 K N 2.493 122.905 120.400 0.020 0.000 2.118 98 K HA 0.423 4.749 4.320 0.010 0.000 0.264 98 K C -0.622 175.972 176.600 -0.010 0.000 1.000 98 K CA -0.629 55.665 56.287 0.011 0.000 0.929 98 K CB 0.847 33.329 32.500 -0.030 0.000 1.021 98 K HN 0.224 nan 8.250 nan 0.000 0.463 99 D N 1.256 121.641 120.400 -0.024 0.000 2.653 99 D HA 0.133 4.779 4.640 0.010 0.000 0.258 99 D C -2.531 173.736 176.300 -0.055 0.000 1.252 99 D CA -1.752 52.231 54.000 -0.030 0.000 0.777 99 D CB 1.191 41.986 40.800 -0.008 0.000 1.339 99 D HN 0.060 nan 8.370 nan 0.000 0.422 100 P HA -0.155 nan 4.420 nan 0.000 0.218 100 P C 1.366 178.692 177.300 0.043 0.000 1.154 100 P CA 2.327 65.449 63.100 0.036 0.000 0.872 100 P CB 0.128 31.873 31.700 0.074 0.000 0.790 101 V N -5.513 114.411 119.914 0.015 0.000 3.596 101 V HA 0.495 4.621 4.120 0.010 0.000 0.289 101 V C 1.225 177.313 176.094 -0.010 0.000 1.336 101 V CA 0.189 62.493 62.300 0.007 0.000 1.137 101 V CB -1.031 30.788 31.823 -0.007 0.000 0.966 101 V HN 0.291 nan 8.190 nan 0.000 0.428 102 G N 0.961 109.757 108.800 -0.006 0.000 2.273 102 G HA2 -0.308 3.658 3.960 0.010 0.000 0.280 102 G HA3 -0.308 3.658 3.960 0.010 0.000 0.280 102 G C 0.526 175.399 174.900 -0.045 0.000 1.047 102 G CA 0.778 45.888 45.100 0.017 0.000 0.869 102 G HN 0.500 nan 8.290 nan 0.000 0.502 103 T N 0.261 114.792 114.554 -0.039 0.000 2.685 103 T HA -0.092 4.264 4.350 0.010 0.000 0.268 103 T C 2.724 177.364 174.700 -0.101 0.000 1.034 103 T CA 2.347 64.409 62.100 -0.063 0.000 1.149 103 T CB -0.221 68.628 68.868 -0.033 0.000 0.860 103 T HN 1.330 nan 8.240 nan 0.000 0.449 104 A N 0.912 123.688 122.820 -0.073 0.000 2.168 104 A HA 0.365 4.691 4.320 0.010 0.000 0.215 104 A C 2.540 179.875 177.584 -0.415 0.000 1.152 104 A CA 1.363 53.348 52.037 -0.087 0.000 0.716 104 A CB -0.825 18.241 19.000 0.110 0.000 0.794 104 A HN 0.499 nan 8.150 nan 0.000 0.465 105 A N 1.444 123.814 122.820 -0.751 0.000 1.884 105 A HA -0.211 4.114 4.320 0.010 0.000 0.219 105 A C 1.312 178.590 177.584 -0.511 0.000 1.197 105 A CA 1.891 53.200 52.037 -1.213 0.000 0.637 105 A CB -0.558 18.040 19.000 -0.670 0.000 0.827 105 A HN 0.606 nan 8.150 nan 0.000 0.450 106 D N -0.606 119.613 120.400 -0.301 0.000 2.738 106 D HA 0.244 4.889 4.640 0.010 0.000 0.246 106 D C -0.489 175.772 176.300 -0.065 0.000 1.270 106 D CA -0.344 53.579 54.000 -0.129 0.000 0.833 106 D CB -0.440 40.236 40.800 -0.206 0.000 1.040 106 D HN 0.277 nan 8.370 nan 0.000 0.487 107 D N 1.281 121.639 120.400 -0.070 0.000 2.358 107 D HA 0.069 4.715 4.640 0.010 0.000 0.258 107 D C -1.396 174.907 176.300 0.005 0.000 1.223 107 D CA -1.941 52.042 54.000 -0.028 0.000 0.886 107 D CB 1.553 42.341 40.800 -0.020 0.000 1.120 107 D HN -0.097 nan 8.370 nan 0.000 0.482 108 P HA -0.103 nan 4.420 nan 0.000 0.220 108 P C 0.423 177.732 177.300 0.015 0.000 1.144 108 P CA 1.175 64.283 63.100 0.014 0.000 0.800 108 P CB 0.205 31.909 31.700 0.007 0.000 0.772 109 A N -1.109 121.719 122.820 0.013 0.000 2.387 109 A HA 0.431 4.757 4.320 0.010 0.000 0.234 109 A C 1.252 178.849 177.584 0.021 0.000 1.253 109 A CA 0.090 52.136 52.037 0.015 0.000 0.894 109 A CB -0.703 18.303 19.000 0.011 0.000 0.963 109 A HN 0.233 nan 8.150 nan 0.000 0.508 110 G N 0.198 109.015 108.800 0.029 0.000 2.539 110 G HA2 0.408 4.374 3.960 0.010 0.000 0.258 110 G HA3 0.408 4.374 3.960 0.010 0.000 0.258 110 G C -1.041 173.886 174.900 0.046 0.000 1.202 110 G CA -0.883 44.248 45.100 0.051 0.000 0.851 110 G HN 0.078 nan 8.290 nan 0.000 0.556 111 P HA -0.133 nan 4.420 nan 0.000 0.215 111 P C 2.080 179.385 177.300 0.008 0.000 1.153 111 P CA 0.714 63.836 63.100 0.037 0.000 0.853 111 P CB 0.044 31.779 31.700 0.058 0.000 0.788 112 V N 0.650 120.569 119.914 0.008 0.000 2.261 112 V HA -0.223 3.903 4.120 0.010 0.000 0.246 112 V C 2.686 178.693 176.094 -0.145 0.000 1.047 112 V CA 1.701 63.926 62.300 -0.125 0.000 1.015 112 V CB -1.086 30.569 31.823 -0.281 0.000 0.642 112 V HN 0.007 nan 8.190 nan 0.000 0.446 113 I N -0.398 120.125 120.570 -0.078 0.000 2.394 113 I HA -0.196 3.980 4.170 0.010 0.000 0.251 113 I C 2.634 178.742 176.117 -0.015 0.000 1.136 113 I CA 1.105 62.380 61.300 -0.042 0.000 1.425 113 I CB -0.521 37.494 38.000 0.025 0.000 1.079 113 I HN 0.391 nan 8.210 nan 0.000 0.425 114 Q N 0.713 120.513 119.800 -0.000 0.000 2.123 114 Q HA -0.072 4.273 4.340 0.010 0.000 0.199 114 Q C 2.355 178.384 176.000 0.048 0.000 0.966 114 Q CA 1.579 57.395 55.803 0.022 0.000 0.845 114 Q CB -0.529 28.216 28.738 0.012 0.000 0.907 114 Q HN 0.564 nan 8.270 nan 0.000 0.439 115 G N 1.034 109.844 108.800 0.016 0.000 2.422 115 G HA2 -0.199 3.767 3.960 0.010 0.000 0.218 115 G HA3 -0.199 3.767 3.960 0.010 0.000 0.218 115 G C 1.588 176.533 174.900 0.075 0.000 1.146 115 G CA 0.480 45.608 45.100 0.046 0.000 0.769 115 G HN 0.264 nan 8.290 nan 0.000 0.547 116 I N 0.552 121.117 120.570 -0.009 0.000 2.142 116 I HA -0.169 4.007 4.170 0.010 0.000 0.240 116 I C 2.753 178.880 176.117 0.016 0.000 1.078 116 I CA 1.228 62.508 61.300 -0.033 0.000 1.343 116 I CB -0.131 37.809 38.000 -0.100 0.000 1.046 116 I HN 0.071 nan 8.210 nan 0.000 0.405 117 K N 0.338 120.757 120.400 0.032 0.000 2.103 117 K HA -0.216 4.110 4.320 0.010 0.000 0.207 117 K C 2.129 178.775 176.600 0.077 0.000 1.048 117 K CA 1.554 57.867 56.287 0.044 0.000 0.930 117 K CB -0.646 31.881 32.500 0.045 0.000 0.716 117 K HN 0.232 nan 8.250 nan 0.000 0.444 118 F N 2.243 122.187 119.950 -0.010 0.000 2.026 118 F HA -0.191 4.342 4.527 0.009 0.000 0.296 118 F C 2.175 178.028 175.800 0.089 0.000 1.133 118 F CA 1.357 59.343 58.000 -0.024 0.000 1.188 118 F CB -0.415 38.556 39.000 -0.047 0.000 0.968 118 F HN -0.164 nan 8.300 nan 0.000 0.476 119 I N 0.300 120.952 120.570 0.137 0.000 2.208 119 I HA -0.316 3.860 4.170 0.010 0.000 0.245 119 I C 2.557 178.734 176.117 0.099 0.000 1.097 119 I CA 1.189 62.585 61.300 0.161 0.000 1.363 119 I CB -0.519 37.603 38.000 0.204 0.000 1.051 119 I HN 0.123 nan 8.210 nan 0.000 0.413 120 R N 0.432 120.963 120.500 0.052 0.000 2.105 120 R HA -0.217 4.129 4.340 0.010 0.000 0.239 120 R C 2.097 178.412 176.300 0.025 0.000 1.135 120 R CA 1.518 57.642 56.100 0.040 0.000 0.967 120 R CB -0.500 29.799 30.300 -0.001 0.000 0.861 120 R HN 0.536 nan 8.270 nan 0.000 0.442 121 E N -0.615 119.586 120.200 0.003 0.000 2.051 121 E HA -0.125 4.231 4.350 0.010 0.000 0.189 121 E C 1.077 177.689 176.600 0.020 0.000 0.979 121 E CA 0.792 57.215 56.400 0.038 0.000 0.803 121 E CB 0.131 29.901 29.700 0.116 0.000 0.761 121 E HN 0.238 nan 8.360 nan 0.000 0.451 122 Y N -1.605 118.433 120.300 -0.436 0.000 2.478 122 Y HA 0.177 4.732 4.550 0.010 0.000 0.261 122 Y C 0.103 175.548 175.900 -0.758 0.000 1.127 122 Y CA 0.238 57.959 58.100 -0.632 0.000 1.288 122 Y CB 0.657 38.555 38.460 -0.938 0.000 1.084 122 Y HN -0.031 nan 8.280 nan 0.000 0.530 123 F N 0.421 120.355 119.950 -0.027 0.000 2.566 123 F HA 0.344 4.877 4.527 0.010 0.000 0.352 123 F C -2.009 173.804 175.800 0.022 0.000 1.534 123 F CA -1.717 56.289 58.000 0.009 0.000 1.097 123 F CB 0.902 39.928 39.000 0.045 0.000 1.488 123 F HN -0.177 nan 8.300 nan 0.000 0.562 124 P HA -0.089 nan 4.420 nan 0.000 0.244 124 P C 0.834 178.201 177.300 0.113 0.000 1.211 124 P CA 1.107 64.270 63.100 0.104 0.000 0.760 124 P CB 0.416 32.142 31.700 0.044 0.000 0.961 125 E N -0.851 119.424 120.200 0.124 0.000 2.389 125 E HA 0.073 4.429 4.350 0.010 0.000 0.199 125 E C 0.590 177.246 176.600 0.094 0.000 0.978 125 E CA -0.326 56.128 56.400 0.091 0.000 0.912 125 E CB 0.041 29.789 29.700 0.079 0.000 0.907 125 E HN 0.193 nan 8.360 nan 0.000 0.494 126 L N 1.679 122.986 121.223 0.140 0.000 2.499 126 L HA -0.061 4.285 4.340 0.010 0.000 0.273 126 L C -0.403 176.543 176.870 0.127 0.000 1.195 126 L CA 0.428 55.346 54.840 0.130 0.000 0.882 126 L CB -0.073 42.069 42.059 0.137 0.000 1.133 126 L HN -0.036 nan 8.230 nan 0.000 0.483 127 Y N 5.517 125.787 120.300 -0.049 0.000 2.350 127 Y HA 0.483 5.039 4.550 0.010 0.000 0.340 127 Y C -0.142 175.806 175.900 0.080 0.000 1.006 127 Y CA -0.450 57.578 58.100 -0.120 0.000 1.166 127 Y CB 0.579 38.926 38.460 -0.189 0.000 1.168 127 Y HN 0.459 nan 8.280 nan 0.000 0.502 128 I N 8.235 128.787 120.570 -0.030 0.000 2.312 128 I HA 0.303 4.479 4.170 0.010 0.000 0.290 128 I C -0.694 175.292 176.117 -0.218 0.000 1.008 128 I CA -0.351 60.902 61.300 -0.078 0.000 1.226 128 I CB 0.899 38.854 38.000 -0.074 0.000 1.371 128 I HN 0.470 nan 8.210 nan 0.000 0.468 129 I N 5.750 126.239 120.570 -0.134 0.000 2.377 129 I HA 0.331 4.506 4.170 0.010 0.000 0.293 129 I C -0.568 175.457 176.117 -0.154 0.000 0.987 129 I CA -0.347 60.889 61.300 -0.105 0.000 1.185 129 I CB 1.545 39.519 38.000 -0.043 0.000 1.341 129 I HN 0.518 nan 8.210 nan 0.000 0.455 130 C N 4.427 123.646 119.300 -0.134 0.000 2.298 130 C HA 0.256 4.722 4.460 0.010 0.000 0.323 130 C C 0.209 175.141 174.990 -0.097 0.000 1.284 130 C CA -0.636 58.261 59.018 -0.202 0.000 1.577 130 C CB 0.509 28.087 27.740 -0.271 0.000 2.249 130 C HN 0.711 nan 8.230 nan 0.000 0.497 131 D N 1.827 122.066 120.400 -0.268 0.000 2.488 131 D HA 0.218 4.864 4.640 0.010 0.000 0.238 131 D C -0.495 175.867 176.300 0.103 0.000 1.138 131 D CA 0.554 54.464 54.000 -0.149 0.000 0.873 131 D CB 0.746 41.226 40.800 -0.533 0.000 1.183 131 D HN 0.317 nan 8.370 nan 0.000 0.458 132 V N 4.660 124.661 119.914 0.145 0.000 2.376 132 V HA 0.436 4.561 4.120 0.010 0.000 0.287 132 V C -0.171 175.979 176.094 0.093 0.000 1.015 132 V CA -0.580 61.815 62.300 0.159 0.000 0.834 132 V CB 0.845 32.725 31.823 0.094 0.000 1.001 132 V HN 0.809 nan 8.190 nan 0.000 0.428 133 C N 4.114 123.500 119.300 0.144 0.000 3.275 133 C HA 0.493 4.959 4.460 0.010 0.000 0.340 133 C C 0.735 175.845 174.990 0.201 0.000 1.366 133 C CA -0.385 58.702 59.018 0.115 0.000 1.227 133 C CB 1.724 29.520 27.740 0.093 0.000 1.512 133 C HN 0.842 nan 8.230 nan 0.000 0.461 134 L N 1.812 123.124 121.223 0.148 0.000 2.638 134 L HA 0.106 4.452 4.340 0.010 0.000 0.232 134 L C 2.303 179.282 176.870 0.180 0.000 1.099 134 L CA 0.631 55.590 54.840 0.199 0.000 0.883 134 L CB -0.394 41.719 42.059 0.090 0.000 1.136 134 L HN 0.950 nan 8.230 nan 0.000 0.492 135 C N -0.724 118.649 119.300 0.122 0.000 2.403 135 C HA -0.152 4.314 4.460 0.010 0.000 0.279 135 C C 2.059 177.040 174.990 -0.015 0.000 1.269 135 C CA 0.454 59.512 59.018 0.066 0.000 1.774 135 C CB -1.098 26.693 27.740 0.084 0.000 1.993 135 C HN 0.505 nan 8.230 nan 0.000 0.496 136 E N -1.037 119.113 120.200 -0.084 0.000 2.481 136 E HA 0.039 4.395 4.350 0.010 0.000 0.195 136 E C 0.807 177.047 176.600 -0.600 0.000 1.047 136 E CA 0.700 56.873 56.400 -0.380 0.000 0.867 136 E CB 0.037 29.395 29.700 -0.571 0.000 0.858 136 E HN 0.940 nan 8.360 nan 0.000 0.513 137 Y N -1.206 119.093 120.300 -0.001 0.000 2.499 137 Y HA 0.103 4.658 4.550 0.009 0.000 0.253 137 Y C 0.609 176.460 175.900 -0.082 0.000 1.105 137 Y CA -0.448 57.636 58.100 -0.025 0.000 1.240 137 Y CB 0.886 39.345 38.460 -0.002 0.000 1.289 137 Y HN -0.095 nan 8.280 nan 0.000 0.534 138 T N -1.855 112.682 114.554 -0.028 0.000 2.928 138 T HA 0.196 4.552 4.350 0.010 0.000 0.284 138 T C 1.308 175.824 174.700 -0.306 0.000 1.008 138 T CA -0.041 61.923 62.100 -0.226 0.000 1.057 138 T CB 1.839 70.488 68.868 -0.364 0.000 1.018 138 T HN 0.206 nan 8.240 nan 0.000 0.493 139 S N 0.960 116.430 115.700 -0.384 0.000 2.423 139 S HA -0.188 4.288 4.470 0.010 0.000 0.231 139 S C 1.380 175.866 174.600 -0.190 0.000 1.014 139 S CA 1.207 59.271 58.200 -0.227 0.000 0.965 139 S CB -0.923 62.204 63.200 -0.121 0.000 0.785 139 S HN 1.025 nan 8.310 nan 0.000 0.495 140 H N -1.200 117.858 119.070 -0.020 0.000 2.652 140 H HA 0.589 5.151 4.556 0.010 0.000 0.274 140 H C 1.401 176.587 175.328 -0.236 0.000 1.021 140 H CA -0.212 55.802 56.048 -0.056 0.000 1.187 140 H CB -0.416 29.381 29.762 0.059 0.000 1.505 140 H HN 0.406 nan 8.280 nan 0.000 0.530 141 G N 0.582 109.278 108.800 -0.174 0.000 2.147 141 G HA2 -0.279 3.687 3.960 0.010 0.000 0.244 141 G HA3 -0.279 3.687 3.960 0.010 0.000 0.244 141 G C -0.432 174.350 174.900 -0.196 0.000 1.005 141 G CA 0.217 45.202 45.100 -0.190 0.000 0.713 141 G HN 0.583 nan 8.290 nan 0.000 0.515 142 H N -1.540 117.669 119.070 0.231 0.000 2.595 142 H HA 0.463 5.025 4.556 0.010 0.000 0.346 142 H C 0.881 176.268 175.328 0.099 0.000 1.181 142 H CA -0.275 55.888 56.048 0.193 0.000 1.242 142 H CB 1.358 31.227 29.762 0.178 0.000 1.652 142 H HN 0.109 nan 8.280 nan 0.000 0.548 143 C N 1.418 120.809 119.300 0.153 0.000 2.524 143 C HA 0.424 4.890 4.460 0.010 0.000 0.301 143 C C 1.285 176.231 174.990 -0.072 0.000 1.296 143 C CA 0.220 59.253 59.018 0.025 0.000 1.683 143 C CB -1.201 26.555 27.740 0.026 0.000 1.764 143 C HN 0.771 nan 8.230 nan 0.000 0.597 144 G N -0.879 107.885 108.800 -0.060 0.000 2.559 144 G HA2 0.476 4.442 3.960 0.010 0.000 0.291 144 G HA3 0.476 4.442 3.960 0.010 0.000 0.291 144 G C -1.393 173.490 174.900 -0.029 0.000 1.424 144 G CA -0.357 44.688 45.100 -0.092 0.000 0.786 144 G HN -0.130 nan 8.290 nan 0.000 0.485 145 V N 1.490 121.364 119.914 -0.066 0.000 2.470 145 V HA 0.267 4.393 4.120 0.010 0.000 0.276 145 V C 0.763 176.761 176.094 -0.158 0.000 1.040 145 V CA -0.193 62.078 62.300 -0.048 0.000 1.008 145 V CB 0.536 32.321 31.823 -0.064 0.000 0.990 145 V HN 0.491 nan 8.190 nan 0.000 0.477 146 L N 4.474 125.610 121.223 -0.145 0.000 2.456 146 L HA 0.418 4.764 4.340 0.010 0.000 0.257 146 L C -0.086 176.686 176.870 -0.163 0.000 1.162 146 L CA -0.571 54.139 54.840 -0.217 0.000 0.808 146 L CB 0.447 42.338 42.059 -0.279 0.000 1.136 146 L HN 0.467 nan 8.230 nan 0.000 0.466 147 Y N 0.113 120.359 120.300 -0.090 0.000 2.295 147 Y HA 0.009 4.564 4.550 0.009 0.000 0.331 147 Y C 1.465 177.330 175.900 -0.059 0.000 1.311 147 Y CA -0.506 57.556 58.100 -0.062 0.000 1.430 147 Y CB 0.367 38.793 38.460 -0.057 0.000 1.339 147 Y HN 0.545 nan 8.280 nan 0.000 0.552 148 D N 0.066 120.567 120.400 0.168 0.000 2.182 148 D HA -0.192 4.454 4.640 0.010 0.000 0.201 148 D C 1.458 177.781 176.300 0.039 0.000 0.986 148 D CA 1.744 55.783 54.000 0.066 0.000 0.847 148 D CB -0.226 40.597 40.800 0.038 0.000 0.942 148 D HN 0.706 nan 8.370 nan 0.000 0.467 149 D N -0.521 119.907 120.400 0.047 0.000 2.269 149 D HA -0.053 4.592 4.640 0.010 0.000 0.208 149 D C 1.646 177.952 176.300 0.011 0.000 0.963 149 D CA 1.369 55.381 54.000 0.019 0.000 0.864 149 D CB 0.124 40.926 40.800 0.004 0.000 0.936 149 D HN 0.319 nan 8.370 nan 0.000 0.505 150 G N 0.158 108.961 108.800 0.006 0.000 2.253 150 G HA2 -0.255 3.711 3.960 0.010 0.000 0.209 150 G HA3 -0.255 3.711 3.960 0.010 0.000 0.209 150 G C 0.653 175.495 174.900 -0.095 0.000 0.997 150 G CA 0.449 45.512 45.100 -0.062 0.000 0.640 150 G HN 0.752 nan 8.290 nan 0.000 0.496 151 T N -0.614 113.930 114.554 -0.016 0.000 2.689 151 T HA 0.636 4.992 4.350 0.010 0.000 0.308 151 T C 0.832 175.470 174.700 -0.102 0.000 1.021 151 T CA -0.161 61.921 62.100 -0.030 0.000 0.973 151 T CB 1.351 70.252 68.868 0.056 0.000 1.113 151 T HN 0.456 nan 8.240 nan 0.000 0.522 152 I N 1.621 122.099 120.570 -0.154 0.000 2.428 152 I HA 0.241 4.416 4.170 0.010 0.000 0.296 152 I C 0.268 176.138 176.117 -0.411 0.000 0.985 152 I CA -0.780 60.347 61.300 -0.289 0.000 1.260 152 I CB 1.358 39.143 38.000 -0.359 0.000 1.389 152 I HN 0.657 nan 8.210 nan 0.000 0.484 153 N N 6.332 124.679 118.700 -0.588 0.000 2.469 153 N HA 0.120 4.865 4.740 0.010 0.000 0.239 153 N C 0.911 176.174 175.510 -0.411 0.000 1.053 153 N CA 0.093 52.636 53.050 -0.844 0.000 0.937 153 N CB 0.607 38.585 38.487 -0.848 0.000 1.163 153 N HN 0.530 nan 8.380 nan 0.000 0.509 154 R N 2.943 123.272 120.500 -0.285 0.000 2.097 154 R HA -0.186 4.160 4.340 0.010 0.000 0.236 154 R C 1.319 177.539 176.300 -0.133 0.000 1.135 154 R CA 1.776 57.780 56.100 -0.160 0.000 0.934 154 R CB -0.082 30.167 30.300 -0.084 0.000 0.846 154 R HN 0.725 nan 8.270 nan 0.000 0.431 155 E N -0.408 119.726 120.200 -0.110 0.000 2.023 155 E HA -0.217 4.139 4.350 0.010 0.000 0.196 155 E C 2.084 178.633 176.600 -0.085 0.000 1.003 155 E CA 1.262 57.618 56.400 -0.073 0.000 0.809 155 E CB 0.059 29.736 29.700 -0.038 0.000 0.755 155 E HN 0.130 nan 8.360 nan 0.000 0.449 156 R N 0.279 120.713 120.500 -0.109 0.000 2.115 156 R HA 0.016 4.362 4.340 0.010 0.000 0.230 156 R C 2.419 178.659 176.300 -0.100 0.000 1.111 156 R CA 0.891 56.934 56.100 -0.094 0.000 0.976 156 R CB -0.886 29.355 30.300 -0.099 0.000 0.870 156 R HN 0.104 nan 8.270 nan 0.000 0.445 157 S N 0.351 115.974 115.700 -0.129 0.000 2.345 157 S HA -0.105 4.371 4.470 0.010 0.000 0.220 157 S C 2.060 176.602 174.600 -0.096 0.000 1.031 157 S CA 1.491 59.620 58.200 -0.118 0.000 0.996 157 S CB -0.388 62.718 63.200 -0.156 0.000 0.882 157 S HN 0.303 nan 8.310 nan 0.000 0.445 158 V N 0.541 120.400 119.914 -0.091 0.000 2.490 158 V HA -0.080 4.046 4.120 0.010 0.000 0.250 158 V C 2.255 178.308 176.094 -0.068 0.000 1.061 158 V CA 1.998 64.254 62.300 -0.073 0.000 1.064 158 V CB -1.193 30.593 31.823 -0.062 0.000 0.670 158 V HN 0.494 nan 8.190 nan 0.000 0.461 159 S N 0.701 116.360 115.700 -0.067 0.000 2.368 159 S HA -0.245 4.231 4.470 0.010 0.000 0.225 159 S C 2.224 176.782 174.600 -0.070 0.000 1.030 159 S CA 1.784 59.948 58.200 -0.061 0.000 0.999 159 S CB -0.456 62.712 63.200 -0.054 0.000 0.844 159 S HN 0.617 nan 8.310 nan 0.000 0.459 160 R N 0.960 121.415 120.500 -0.075 0.000 2.066 160 R HA 0.167 4.513 4.340 0.010 0.000 0.232 160 R C 2.248 178.486 176.300 -0.104 0.000 1.131 160 R CA 1.634 57.683 56.100 -0.084 0.000 0.955 160 R CB -1.133 29.123 30.300 -0.074 0.000 0.851 160 R HN 0.518 nan 8.270 nan 0.000 0.432 161 L N -0.237 120.929 121.223 -0.094 0.000 2.017 161 L HA -0.111 4.235 4.340 0.010 0.000 0.208 161 L C 2.465 179.267 176.870 -0.113 0.000 1.073 161 L CA 1.588 56.368 54.840 -0.101 0.000 0.745 161 L CB -0.623 41.391 42.059 -0.074 0.000 0.894 161 L HN 0.295 nan 8.230 nan 0.000 0.432 162 A N -0.211 122.555 122.820 -0.090 0.000 1.933 162 A HA -0.166 4.160 4.320 0.010 0.000 0.218 162 A C 2.516 180.036 177.584 -0.108 0.000 1.175 162 A CA 1.678 53.665 52.037 -0.083 0.000 0.628 162 A CB -0.707 18.256 19.000 -0.061 0.000 0.814 162 A HN 0.414 nan 8.150 nan 0.000 0.444 163 A N -0.414 122.337 122.820 -0.116 0.000 1.877 163 A HA -0.028 4.298 4.320 0.010 0.000 0.216 163 A C 2.231 179.695 177.584 -0.199 0.000 1.186 163 A CA 1.838 53.797 52.037 -0.130 0.000 0.620 163 A CB -1.073 17.859 19.000 -0.115 0.000 0.822 163 A HN 0.406 nan 8.150 nan 0.000 0.443 164 V N -0.005 119.745 119.914 -0.272 0.000 2.252 164 V HA -0.315 3.811 4.120 0.010 0.000 0.249 164 V C 3.078 178.797 176.094 -0.624 0.000 1.056 164 V CA 2.227 64.228 62.300 -0.498 0.000 1.022 164 V CB -1.386 30.139 31.823 -0.497 0.000 0.641 164 V HN 0.643 nan 8.190 nan 0.000 0.445 165 A N -0.364 122.236 122.820 -0.367 0.000 1.877 165 A HA -0.175 4.151 4.320 0.010 0.000 0.216 165 A C 2.400 179.910 177.584 -0.122 0.000 1.186 165 A CA 2.186 54.097 52.037 -0.211 0.000 0.620 165 A CB -0.795 18.153 19.000 -0.087 0.000 0.822 165 A HN 0.334 nan 8.150 nan 0.000 0.443 166 V N 1.062 120.908 119.914 -0.114 0.000 2.332 166 V HA -0.285 3.841 4.120 0.010 0.000 0.248 166 V C 2.314 178.370 176.094 -0.063 0.000 1.055 166 V CA 2.211 64.470 62.300 -0.068 0.000 1.038 166 V CB -0.992 30.794 31.823 -0.063 0.000 0.651 166 V HN 0.558 nan 8.190 nan 0.000 0.450 167 N N -0.787 117.842 118.700 -0.118 0.000 2.166 167 N HA -0.150 4.596 4.740 0.010 0.000 0.186 167 N C 1.780 177.315 175.510 0.042 0.000 1.019 167 N CA 1.577 54.584 53.050 -0.072 0.000 0.856 167 N CB -0.395 38.016 38.487 -0.127 0.000 0.993 167 N HN 0.645 nan 8.380 nan 0.000 0.426 168 Y N 0.857 121.118 120.300 -0.065 0.000 2.181 168 Y HA -0.148 4.408 4.550 0.009 0.000 0.288 168 Y C 2.477 178.327 175.900 -0.082 0.000 1.146 168 Y CA 0.538 58.595 58.100 -0.072 0.000 1.164 168 Y CB -0.038 38.379 38.460 -0.071 0.000 0.982 168 Y HN 0.074 nan 8.280 nan 0.000 0.515 169 A N 0.557 123.430 122.820 0.088 0.000 1.898 169 A HA -0.196 4.129 4.320 0.010 0.000 0.216 169 A C 2.043 179.616 177.584 -0.017 0.000 1.181 169 A CA 1.577 53.616 52.037 0.004 0.000 0.620 169 A CB -0.483 18.513 19.000 -0.006 0.000 0.819 169 A HN 0.362 nan 8.150 nan 0.000 0.442 170 K N -0.232 120.167 120.400 -0.003 0.000 2.103 170 K HA -0.122 4.204 4.320 0.010 0.000 0.207 170 K C 2.100 178.693 176.600 -0.011 0.000 1.048 170 K CA 1.262 57.545 56.287 -0.008 0.000 0.930 170 K CB -0.316 32.181 32.500 -0.006 0.000 0.716 170 K HN 0.452 nan 8.250 nan 0.000 0.444 171 A N -0.046 122.775 122.820 0.001 0.000 2.119 171 A HA 0.069 4.395 4.320 0.010 0.000 0.217 171 A C 1.490 179.043 177.584 -0.051 0.000 1.153 171 A CA 1.368 53.401 52.037 -0.008 0.000 0.692 171 A CB -0.170 18.841 19.000 0.018 0.000 0.799 171 A HN 0.468 nan 8.150 nan 0.000 0.458 172 G N -2.791 105.956 108.800 -0.088 0.000 2.198 172 G HA2 0.249 4.214 3.960 0.010 0.000 0.156 172 G HA3 0.249 4.214 3.960 0.010 0.000 0.156 172 G C 0.286 174.992 174.900 -0.323 0.000 1.012 172 G CA 0.002 44.997 45.100 -0.176 0.000 0.692 172 G HN 1.392 nan 8.290 nan 0.000 0.492 173 A N -0.110 122.566 122.820 -0.240 0.000 2.511 173 A HA 0.576 4.902 4.320 0.010 0.000 0.242 173 A C 0.942 178.323 177.584 -0.339 0.000 1.069 173 A CA 1.146 53.010 52.037 -0.288 0.000 0.763 173 A CB 0.081 18.998 19.000 -0.138 0.000 1.001 173 A HN 0.585 nan 8.150 nan 0.000 0.498 174 H N 0.483 119.383 119.070 -0.283 0.000 2.448 174 H HA 0.153 4.715 4.556 0.010 0.000 0.292 174 H C 0.526 175.740 175.328 -0.190 0.000 1.035 174 H CA 1.322 57.166 56.048 -0.340 0.000 1.349 174 H CB 0.408 29.661 29.762 -0.849 0.000 1.425 174 H HN 0.647 nan 8.280 nan 0.000 0.539 175 C N 1.366 120.614 119.300 -0.088 0.000 2.686 175 C HA 0.607 5.073 4.460 0.010 0.000 0.318 175 C C -0.854 174.182 174.990 0.077 0.000 1.160 175 C CA -0.797 58.279 59.018 0.097 0.000 1.396 175 C CB 0.184 28.023 27.740 0.164 0.000 1.924 175 C HN 0.227 nan 8.230 nan 0.000 0.471 176 V N 3.605 123.600 119.914 0.135 0.000 2.459 176 V HA 0.924 5.050 4.120 0.010 0.000 0.295 176 V C 0.128 176.318 176.094 0.158 0.000 1.029 176 V CA -0.214 62.166 62.300 0.132 0.000 0.874 176 V CB 1.288 33.182 31.823 0.119 0.000 0.985 176 V HN 1.413 nan 8.190 nan 0.000 0.438 177 A N 5.773 128.694 122.820 0.168 0.000 2.664 177 A HA 0.820 5.146 4.320 0.010 0.000 0.338 177 A C -2.769 175.021 177.584 0.343 0.000 1.280 177 A CA -1.693 50.491 52.037 0.244 0.000 0.809 177 A CB 0.554 19.687 19.000 0.221 0.000 1.114 177 A HN 0.727 nan 8.150 nan 0.000 0.479 178 P HA 0.145 nan 4.420 nan 0.000 0.276 178 P C 0.651 178.042 177.300 0.153 0.000 1.243 178 P CA 0.231 63.428 63.100 0.161 0.000 0.768 178 P CB 1.254 33.013 31.700 0.098 0.000 0.856 179 S N 0.662 116.274 115.700 -0.147 0.000 2.749 179 S HA 0.044 4.520 4.470 0.010 0.000 0.246 179 S C 0.919 175.336 174.600 -0.305 0.000 1.023 179 S CA -0.358 57.477 58.200 -0.609 0.000 1.012 179 S CB -0.437 62.026 63.200 -1.228 0.000 0.942 179 S HN 0.408 nan 8.310 nan 0.000 0.531 180 D N 1.119 121.449 120.400 -0.118 0.000 2.194 180 D HA -0.064 4.582 4.640 0.010 0.000 0.204 180 D C 0.919 177.232 176.300 0.021 0.000 0.964 180 D CA 0.387 54.359 54.000 -0.047 0.000 0.846 180 D CB -0.342 40.422 40.800 -0.059 0.000 0.962 180 D HN 0.276 nan 8.370 nan 0.000 0.490 181 M N -0.178 119.424 119.600 0.003 0.000 2.872 181 M HA -0.173 4.313 4.480 0.010 0.000 0.200 181 M C -0.616 175.697 176.300 0.023 0.000 0.582 181 M CA 0.374 55.689 55.300 0.025 0.000 0.706 181 M CB -2.139 30.487 32.600 0.044 0.000 2.560 181 M HN 0.160 nan 8.290 nan 0.000 0.476 182 I N 0.966 121.521 120.570 -0.025 0.000 2.395 182 I HA 0.139 4.315 4.170 0.010 0.000 0.289 182 I C 0.752 176.847 176.117 -0.038 0.000 1.023 182 I CA -0.573 60.693 61.300 -0.056 0.000 1.350 182 I CB 0.785 38.713 38.000 -0.119 0.000 1.409 182 I HN 0.006 nan 8.210 nan 0.000 0.507 183 D N 5.713 126.096 120.400 -0.029 0.000 2.586 183 D HA 0.049 4.695 4.640 0.010 0.000 0.234 183 D C 1.171 177.456 176.300 -0.025 0.000 1.132 183 D CA 1.450 55.438 54.000 -0.020 0.000 0.860 183 D CB 0.626 41.417 40.800 -0.015 0.000 1.159 183 D HN 0.934 nan 8.370 nan 0.000 0.490 184 G N 3.080 111.869 108.800 -0.019 0.000 2.159 184 G HA2 -0.372 3.594 3.960 0.010 0.000 0.256 184 G HA3 -0.372 3.594 3.960 0.010 0.000 0.256 184 G C 1.359 176.246 174.900 -0.022 0.000 0.977 184 G CA 0.607 45.696 45.100 -0.019 0.000 0.652 184 G HN 0.588 nan 8.290 nan 0.000 0.531 185 R N 0.595 121.081 120.500 -0.024 0.000 2.148 185 R HA 0.060 4.406 4.340 0.010 0.000 0.227 185 R C 2.119 178.408 176.300 -0.017 0.000 1.103 185 R CA 1.686 57.770 56.100 -0.026 0.000 0.983 185 R CB -0.469 29.813 30.300 -0.030 0.000 0.874 185 R HN 0.428 nan 8.270 nan 0.000 0.451 186 I N 1.592 122.157 120.570 -0.009 0.000 2.252 186 I HA -0.128 4.048 4.170 0.010 0.000 0.245 186 I C 2.724 178.832 176.117 -0.015 0.000 1.102 186 I CA 0.885 62.181 61.300 -0.007 0.000 1.385 186 I CB -1.092 36.907 38.000 -0.003 0.000 1.064 186 I HN 0.212 nan 8.210 nan 0.000 0.414 187 R N 1.108 121.598 120.500 -0.017 0.000 2.094 187 R HA -0.207 4.139 4.340 0.010 0.000 0.239 187 R C 1.723 178.011 176.300 -0.020 0.000 1.137 187 R CA 1.981 58.070 56.100 -0.018 0.000 0.943 187 R CB -0.254 30.036 30.300 -0.017 0.000 0.850 187 R HN 0.386 nan 8.270 nan 0.000 0.433 188 D N 0.114 120.500 120.400 -0.023 0.000 2.178 188 D HA -0.102 4.544 4.640 0.010 0.000 0.202 188 D C 2.034 178.316 176.300 -0.029 0.000 0.974 188 D CA 0.859 54.842 54.000 -0.027 0.000 0.841 188 D CB -0.133 40.648 40.800 -0.032 0.000 0.953 188 D HN 0.318 nan 8.370 nan 0.000 0.478 189 I N 0.672 121.225 120.570 -0.028 0.000 2.179 189 I HA -0.258 3.918 4.170 0.010 0.000 0.242 189 I C 2.387 178.490 176.117 -0.023 0.000 1.088 189 I CA 0.940 62.224 61.300 -0.028 0.000 1.357 189 I CB -0.024 37.965 38.000 -0.019 0.000 1.051 189 I HN -0.124 nan 8.210 nan 0.000 0.409 190 K N 1.064 121.452 120.400 -0.021 0.000 2.026 190 K HA -0.232 4.094 4.320 0.010 0.000 0.208 190 K C 2.186 178.776 176.600 -0.016 0.000 1.048 190 K CA 1.438 57.712 56.287 -0.021 0.000 0.929 190 K CB -0.194 32.291 32.500 -0.025 0.000 0.713 190 K HN -0.068 nan 8.250 nan 0.000 0.439 191 R N -0.033 120.457 120.500 -0.017 0.000 2.096 191 R HA -0.020 4.325 4.340 0.010 0.000 0.235 191 R C 2.094 178.386 176.300 -0.014 0.000 1.127 191 R CA 2.075 58.167 56.100 -0.014 0.000 0.968 191 R CB -1.145 29.145 30.300 -0.015 0.000 0.861 191 R HN 0.343 nan 8.270 nan 0.000 0.440 192 G N 0.239 109.027 108.800 -0.020 0.000 2.402 192 G HA2 -0.175 3.791 3.960 0.010 0.000 0.216 192 G HA3 -0.175 3.791 3.960 0.010 0.000 0.216 192 G C 1.461 176.351 174.900 -0.016 0.000 1.162 192 G CA 0.791 45.877 45.100 -0.023 0.000 0.777 192 G HN 0.327 nan 8.290 nan 0.000 0.539 193 L N 0.112 121.327 121.223 -0.014 0.000 2.083 193 L HA -0.019 4.327 4.340 0.010 0.000 0.209 193 L C 2.843 179.720 176.870 0.011 0.000 1.083 193 L CA 0.608 55.446 54.840 -0.004 0.000 0.752 193 L CB -0.388 41.667 42.059 -0.007 0.000 0.899 193 L HN 0.198 nan 8.230 nan 0.000 0.433 194 I N 0.074 120.650 120.570 0.010 0.000 2.142 194 I HA -0.301 3.875 4.170 0.010 0.000 0.240 194 I C 2.117 178.245 176.117 0.019 0.000 1.078 194 I CA 1.278 62.590 61.300 0.020 0.000 1.343 194 I CB -0.440 37.567 38.000 0.010 0.000 1.046 194 I HN 0.337 nan 8.210 nan 0.000 0.405 195 N N 0.976 119.680 118.700 0.007 0.000 2.364 195 N HA -0.086 4.660 4.740 0.010 0.000 0.183 195 N C 1.387 176.902 175.510 0.007 0.000 1.022 195 N CA 1.273 54.325 53.050 0.004 0.000 0.883 195 N CB -0.173 38.311 38.487 -0.005 0.000 0.965 195 N HN 0.354 nan 8.380 nan 0.000 0.438 196 A N 0.162 122.988 122.820 0.011 0.000 2.345 196 A HA 0.166 4.492 4.320 0.010 0.000 0.225 196 A C 0.192 177.798 177.584 0.036 0.000 1.243 196 A CA -0.315 51.731 52.037 0.014 0.000 0.875 196 A CB -0.552 18.450 19.000 0.002 0.000 0.929 196 A HN 0.354 nan 8.150 nan 0.000 0.502 197 N N -1.192 117.541 118.700 0.054 0.000 2.727 197 N HA -0.173 4.572 4.740 0.010 0.000 0.249 197 N C 0.174 175.786 175.510 0.169 0.000 1.048 197 N CA 0.892 54.005 53.050 0.105 0.000 0.714 197 N CB -1.339 37.194 38.487 0.077 0.000 0.959 197 N HN 0.540 nan 8.380 nan 0.000 0.544 198 L N -1.987 119.294 121.223 0.097 0.000 2.966 198 L HA 0.369 4.715 4.340 0.010 0.000 0.262 198 L C 1.967 178.811 176.870 -0.044 0.000 1.165 198 L CA 0.321 55.164 54.840 0.004 0.000 0.978 198 L CB 0.290 42.339 42.059 -0.017 0.000 1.337 198 L HN 0.384 nan 8.230 nan 0.000 0.563 199 A N 0.425 123.270 122.820 0.043 0.000 2.015 199 A HA -0.213 4.112 4.320 0.010 0.000 0.219 199 A C 1.944 179.543 177.584 0.025 0.000 1.163 199 A CA 1.693 53.743 52.037 0.022 0.000 0.646 199 A CB -0.775 18.248 19.000 0.038 0.000 0.806 199 A HN 0.709 nan 8.150 nan 0.000 0.448 200 H N -0.610 118.472 119.070 0.020 0.000 2.546 200 H HA 0.130 4.692 4.556 0.009 0.000 0.277 200 H C 1.102 176.461 175.328 0.051 0.000 1.004 200 H CA 1.329 57.394 56.048 0.028 0.000 1.231 200 H CB -0.068 29.707 29.762 0.023 0.000 1.382 200 H HN 0.565 nan 8.280 nan 0.000 0.580 201 K N -0.320 119.812 120.400 -0.447 0.000 2.520 201 K HA 0.237 4.563 4.320 0.010 0.000 0.206 201 K C -0.581 175.986 176.600 -0.056 0.000 1.122 201 K CA -0.250 55.880 56.287 -0.261 0.000 1.045 201 K CB 0.971 33.232 32.500 -0.398 0.000 0.932 201 K HN -0.006 nan 8.250 nan 0.000 0.571 202 T N 1.820 116.356 114.554 -0.030 0.000 2.770 202 T HA 0.303 4.659 4.350 0.010 0.000 0.283 202 T C -1.262 173.511 174.700 0.121 0.000 0.988 202 T CA -0.551 61.582 62.100 0.055 0.000 0.957 202 T CB 0.737 69.612 68.868 0.012 0.000 0.930 202 T HN 0.152 nan 8.240 nan 0.000 0.443 203 F N 4.057 124.057 119.950 0.082 0.000 2.467 203 F HA 0.411 4.943 4.527 0.009 0.000 0.362 203 F C -0.046 175.793 175.800 0.065 0.000 1.090 203 F CA -0.349 57.707 58.000 0.094 0.000 1.202 203 F CB 0.558 39.665 39.000 0.178 0.000 1.113 203 F HN 0.225 nan 8.300 nan 0.000 0.541 204 V N 8.288 128.127 119.914 -0.125 0.000 2.333 204 V HA 0.189 4.315 4.120 0.010 0.000 0.274 204 V C -0.518 175.589 176.094 0.022 0.000 1.028 204 V CA -0.672 61.626 62.300 -0.005 0.000 0.851 204 V CB 1.068 32.855 31.823 -0.061 0.000 1.000 204 V HN 0.544 nan 8.190 nan 0.000 0.456 205 L N 5.643 127.019 121.223 0.256 0.000 2.321 205 L HA 0.511 4.856 4.340 0.010 0.000 0.272 205 L C 0.363 177.313 176.870 0.132 0.000 1.050 205 L CA 0.502 55.513 54.840 0.284 0.000 0.893 205 L CB 1.304 43.565 42.059 0.336 0.000 1.272 205 L HN 0.614 nan 8.230 nan 0.000 0.435 206 S N 3.683 119.439 115.700 0.093 0.000 2.545 206 S HA 0.304 4.780 4.470 0.010 0.000 0.275 206 S C -0.331 174.321 174.600 0.086 0.000 1.299 206 S CA -0.285 57.980 58.200 0.108 0.000 1.048 206 S CB 0.278 63.521 63.200 0.071 0.000 0.938 206 S HN 0.422 nan 8.310 nan 0.000 0.496 207 Y N 4.170 124.498 120.300 0.048 0.000 2.532 207 Y HA 0.283 4.839 4.550 0.010 0.000 0.337 207 Y C 1.299 177.195 175.900 -0.007 0.000 1.274 207 Y CA -0.109 58.009 58.100 0.031 0.000 1.817 207 Y CB -0.749 37.723 38.460 0.020 0.000 1.769 207 Y HN 0.843 nan 8.280 nan 0.000 0.447 208 A N 2.306 125.183 122.820 0.096 0.000 1.898 208 A HA 0.279 4.605 4.320 0.010 0.000 0.214 208 A C 1.479 179.050 177.584 -0.020 0.000 1.183 208 A CA 0.910 52.969 52.037 0.036 0.000 0.622 208 A CB -0.198 18.817 19.000 0.026 0.000 0.824 208 A HN 0.538 nan 8.150 nan 0.000 0.444 209 A N 0.106 122.915 122.820 -0.019 0.000 2.654 209 A HA 0.577 4.903 4.320 0.010 0.000 0.345 209 A C -0.207 177.281 177.584 -0.161 0.000 1.368 209 A CA -0.407 51.544 52.037 -0.143 0.000 0.895 209 A CB -0.071 18.933 19.000 0.006 0.000 1.143 209 A HN 0.283 nan 8.150 nan 0.000 0.490 210 K N 1.661 121.903 120.400 -0.263 0.000 2.274 210 K HA 0.647 4.973 4.320 0.010 0.000 0.262 210 K C -1.514 174.887 176.600 -0.331 0.000 0.961 210 K CA -0.268 55.933 56.287 -0.143 0.000 0.833 210 K CB 0.937 33.407 32.500 -0.050 0.000 1.102 210 K HN 0.507 nan 8.250 nan 0.000 0.436 211 F N 0.927 120.788 119.950 -0.148 0.000 2.507 211 F HA 0.282 4.813 4.527 0.007 0.000 0.327 211 F C 0.860 176.661 175.800 0.002 0.000 1.068 211 F CA -0.693 57.206 58.000 -0.168 0.000 0.965 211 F CB 1.688 40.405 39.000 -0.471 0.000 1.192 211 F HN 0.446 nan 8.300 nan 0.000 0.476 212 S N 0.863 116.671 115.700 0.180 0.000 2.579 212 S HA 0.757 5.233 4.470 0.010 0.000 0.275 212 S C 0.020 174.744 174.600 0.206 0.000 1.345 212 S CA 0.272 58.572 58.200 0.166 0.000 1.031 212 S CB 0.984 64.221 63.200 0.061 0.000 0.892 212 S HN 1.295 nan 8.310 nan 0.000 0.529 213 G N 0.685 109.588 108.800 0.173 0.000 2.317 213 G HA2 0.169 4.135 3.960 0.010 0.000 0.293 213 G HA3 0.169 4.135 3.960 0.010 0.000 0.293 213 G C -0.567 174.323 174.900 -0.017 0.000 1.287 213 G CA -0.589 44.541 45.100 0.050 0.000 0.850 213 G HN 0.682 nan 8.290 nan 0.000 0.515 214 N N -0.713 117.921 118.700 -0.109 0.000 2.235 214 N HA 0.187 4.933 4.740 0.010 0.000 0.209 214 N C 0.883 176.276 175.510 -0.194 0.000 1.122 214 N CA -0.106 52.878 53.050 -0.111 0.000 0.845 214 N CB 0.076 38.502 38.487 -0.101 0.000 1.004 214 N HN 0.313 nan 8.380 nan 0.000 0.499 215 L N 0.544 121.547 121.223 -0.367 0.000 2.700 215 L HA 0.170 4.516 4.340 0.010 0.000 0.234 215 L C 0.051 176.701 176.870 -0.366 0.000 1.156 215 L CA -0.017 54.581 54.840 -0.403 0.000 0.946 215 L CB 0.120 41.887 42.059 -0.486 0.000 1.216 215 L HN 0.198 nan 8.230 nan 0.000 0.493 216 Y N -1.019 119.270 120.300 -0.018 0.000 2.507 216 Y HA 0.285 4.840 4.550 0.009 0.000 0.254 216 Y C 2.152 178.081 175.900 0.049 0.000 1.171 216 Y CA -0.309 57.791 58.100 0.001 0.000 1.238 216 Y CB -0.361 38.069 38.460 -0.051 0.000 1.148 216 Y HN 0.081 nan 8.280 nan 0.000 0.525 217 G N 2.473 111.346 108.800 0.121 0.000 2.802 217 G HA2 -0.311 3.654 3.960 0.010 0.000 0.222 217 G HA3 -0.311 3.654 3.960 0.010 0.000 0.222 217 G C -0.513 174.423 174.900 0.060 0.000 1.248 217 G CA 1.379 46.521 45.100 0.071 0.000 0.787 217 G HN 0.264 nan 8.290 nan 0.000 0.643 218 P HA -0.062 nan 4.420 nan 0.000 0.218 218 P C 1.612 178.876 177.300 -0.061 0.000 1.148 218 P CA 0.762 63.843 63.100 -0.031 0.000 0.822 218 P CB -0.140 31.542 31.700 -0.030 0.000 0.784 219 F N 1.289 121.197 119.950 -0.071 0.000 2.069 219 F HA -0.246 4.288 4.527 0.011 0.000 0.298 219 F C 2.121 177.833 175.800 -0.147 0.000 1.113 219 F CA 1.708 59.653 58.000 -0.092 0.000 1.214 219 F CB -0.375 38.642 39.000 0.028 0.000 0.978 219 F HN -0.263 nan 8.300 nan 0.000 0.474 220 R N -0.034 120.535 120.500 0.115 0.000 2.159 220 R HA -0.170 4.176 4.340 0.010 0.000 0.237 220 R C 1.414 177.618 176.300 -0.160 0.000 1.131 220 R CA 1.641 57.735 56.100 -0.009 0.000 0.982 220 R CB -0.647 29.681 30.300 0.046 0.000 0.868 220 R HN 0.298 nan 8.270 nan 0.000 0.453 221 D N -0.499 119.793 120.400 -0.180 0.000 2.349 221 D HA 0.060 4.706 4.640 0.010 0.000 0.224 221 D C 1.159 177.254 176.300 -0.341 0.000 1.029 221 D CA 0.740 54.613 54.000 -0.213 0.000 0.879 221 D CB 0.393 41.095 40.800 -0.165 0.000 0.906 221 D HN 0.336 nan 8.370 nan 0.000 0.528 222 A N 0.107 122.610 122.820 -0.528 0.000 2.010 222 A HA 0.484 4.810 4.320 0.010 0.000 0.210 222 A C 1.862 179.022 177.584 -0.707 0.000 1.479 222 A CA 0.557 52.120 52.037 -0.790 0.000 0.748 222 A CB -0.317 17.837 19.000 -1.409 0.000 1.125 222 A HN 0.128 nan 8.150 nan 0.000 0.522 223 A N -0.976 121.378 122.820 -0.777 0.000 2.302 223 A HA 0.378 4.704 4.320 0.010 0.000 0.219 223 A C 0.714 178.129 177.584 -0.282 0.000 1.243 223 A CA 0.243 52.005 52.037 -0.459 0.000 0.856 223 A CB -1.695 17.007 19.000 -0.497 0.000 0.893 223 A HN 0.972 nan 8.150 nan 0.000 0.491 224 C N 1.031 120.169 119.300 -0.271 0.000 2.092 224 C HA 0.025 4.491 4.460 0.010 0.000 0.187 224 C C 0.742 175.652 174.990 -0.133 0.000 1.195 224 C CA 0.897 59.807 59.018 -0.180 0.000 2.928 224 C CB -2.884 24.759 27.740 -0.160 0.000 1.741 224 C HN 1.398 nan 8.230 nan 0.000 0.252 225 S N -0.460 115.183 115.700 -0.094 0.000 2.508 225 S HA 0.567 5.043 4.470 0.010 0.000 0.182 225 S C -0.841 173.743 174.600 -0.026 0.000 0.683 225 S CA 0.066 58.228 58.200 -0.064 0.000 0.912 225 S CB -0.168 62.999 63.200 -0.055 0.000 1.441 225 S HN 2.116 nan 8.310 nan 0.000 0.414 226 A N 3.073 125.868 122.820 -0.042 0.000 2.319 226 A HA 0.881 5.207 4.320 0.010 0.000 0.310 226 A C -2.572 174.979 177.584 -0.055 0.000 1.152 226 A CA -2.021 50.002 52.037 -0.023 0.000 0.783 226 A CB 0.350 19.346 19.000 -0.008 0.000 1.184 226 A HN 0.460 nan 8.150 nan 0.000 0.474 227 P HA -0.110 nan 4.420 nan 0.000 0.116 227 P C 0.425 177.679 177.300 -0.077 0.000 0.836 227 P CA 0.883 63.911 63.100 -0.119 0.000 1.148 227 P CB -0.608 31.173 31.700 0.136 0.000 1.585 228 S N 3.199 118.817 115.700 -0.136 0.000 2.552 228 S HA -0.040 4.435 4.470 0.010 0.000 0.289 228 S C 0.482 175.117 174.600 0.058 0.000 1.304 228 S CA -0.121 58.059 58.200 -0.032 0.000 1.063 228 S CB -0.655 62.526 63.200 -0.031 0.000 0.848 228 S HN 0.430 nan 8.310 nan 0.000 0.499 229 N N 2.207 120.960 118.700 0.090 0.000 2.556 229 N HA -0.034 4.712 4.740 0.010 0.000 0.288 229 N C -0.100 175.541 175.510 0.217 0.000 1.226 229 N CA 1.424 54.550 53.050 0.126 0.000 0.719 229 N CB -1.284 37.273 38.487 0.116 0.000 0.923 229 N HN 1.264 nan 8.380 nan 0.000 0.544 230 G N 0.184 109.085 108.800 0.168 0.000 2.315 230 G HA2 0.264 4.230 3.960 0.010 0.000 0.296 230 G HA3 0.264 4.230 3.960 0.010 0.000 0.296 230 G C -2.220 172.771 174.900 0.151 0.000 1.289 230 G CA -0.734 44.457 45.100 0.153 0.000 0.996 230 G HN 0.280 nan 8.290 nan 0.000 0.487 231 D N -0.245 120.216 120.400 0.101 0.000 2.936 231 D HA 0.435 5.081 4.640 0.010 0.000 0.238 231 D C 0.623 176.906 176.300 -0.028 0.000 1.248 231 D CA -0.663 53.367 54.000 0.050 0.000 0.903 231 D CB 1.763 42.568 40.800 0.009 0.000 1.544 231 D HN 0.433 nan 8.370 nan 0.000 0.543 232 R N 1.500 121.933 120.500 -0.111 0.000 2.535 232 R HA 0.055 4.401 4.340 0.010 0.000 0.233 232 R C 0.697 176.569 176.300 -0.714 0.000 1.202 232 R CA 0.298 56.050 56.100 -0.581 0.000 1.205 232 R CB 0.163 30.225 30.300 -0.397 0.000 1.153 232 R HN 0.236 nan 8.270 nan 0.000 0.512 233 K N -0.699 119.490 120.400 -0.351 0.000 2.356 233 K HA 0.055 4.381 4.320 0.010 0.000 0.195 233 K C 1.322 177.813 176.600 -0.182 0.000 1.037 233 K CA 0.253 56.404 56.287 -0.226 0.000 1.014 233 K CB 0.336 32.783 32.500 -0.088 0.000 0.815 233 K HN 0.095 nan 8.250 nan 0.000 0.507 234 C N 0.937 120.152 119.300 -0.141 0.000 2.576 234 C HA 0.048 4.514 4.460 0.010 0.000 0.267 234 C C 1.140 176.211 174.990 0.134 0.000 1.364 234 C CA 0.083 59.117 59.018 0.026 0.000 1.723 234 C CB -1.095 26.700 27.740 0.092 0.000 1.778 234 C HN 0.557 nan 8.230 nan 0.000 0.572 235 Y N -3.028 117.241 120.300 -0.052 0.000 2.460 235 Y HA 0.372 4.927 4.550 0.009 0.000 0.276 235 Y C 0.773 176.625 175.900 -0.081 0.000 1.119 235 Y CA -0.639 57.422 58.100 -0.065 0.000 1.181 235 Y CB -0.911 37.506 38.460 -0.072 0.000 1.304 235 Y HN 0.024 nan 8.280 nan 0.000 0.536 236 Q N 2.298 121.898 119.800 -0.332 0.000 2.327 236 Q HA 0.396 4.742 4.340 0.010 0.000 0.254 236 Q C -0.508 175.395 176.000 -0.162 0.000 0.952 236 Q CA -0.314 55.350 55.803 -0.231 0.000 0.884 236 Q CB 1.196 29.771 28.738 -0.271 0.000 1.224 236 Q HN 0.319 nan 8.270 nan 0.000 0.422 237 L N 4.382 125.478 121.223 -0.213 0.000 2.452 237 L HA 0.329 4.675 4.340 0.010 0.000 0.267 237 L C -1.970 174.912 176.870 0.020 0.000 1.188 237 L CA -2.122 52.617 54.840 -0.167 0.000 0.821 237 L CB -0.146 41.685 42.059 -0.381 0.000 1.102 237 L HN 0.428 nan 8.230 nan 0.000 0.470 238 P HA 0.129 nan 4.420 nan 0.000 0.271 238 P C -2.293 175.228 177.300 0.369 0.000 1.216 238 P CA -1.522 61.684 63.100 0.177 0.000 0.776 238 P CB 0.389 32.160 31.700 0.119 0.000 0.881 239 P HA -0.168 nan 4.420 nan 0.000 0.217 239 P C 1.244 178.688 177.300 0.241 0.000 1.148 239 P CA 1.922 65.230 63.100 0.347 0.000 0.828 239 P CB -0.315 31.525 31.700 0.232 0.000 0.783 240 A N -0.683 122.251 122.820 0.190 0.000 2.218 240 A HA 0.249 4.574 4.320 0.010 0.000 0.209 240 A C 1.640 179.324 177.584 0.167 0.000 1.168 240 A CA 0.583 52.702 52.037 0.136 0.000 0.804 240 A CB -1.038 18.018 19.000 0.093 0.000 0.834 240 A HN 0.239 nan 8.150 nan 0.000 0.482 241 G N -0.078 108.866 108.800 0.240 0.000 3.101 241 G HA2 0.268 4.234 3.960 0.010 0.000 0.272 241 G HA3 0.268 4.234 3.960 0.010 0.000 0.272 241 G C 0.794 175.843 174.900 0.247 0.000 0.801 241 G CA -0.103 45.120 45.100 0.205 0.000 1.978 241 G HN 0.507 nan 8.290 nan 0.000 0.591 242 R N 1.241 121.860 120.500 0.199 0.000 2.075 242 R HA -0.055 4.290 4.340 0.010 0.000 0.232 242 R C 2.519 178.902 176.300 0.138 0.000 1.126 242 R CA 1.627 57.842 56.100 0.191 0.000 0.963 242 R CB -0.369 30.011 30.300 0.133 0.000 0.858 242 R HN 0.454 nan 8.270 nan 0.000 0.435 243 G N 1.298 110.158 108.800 0.100 0.000 2.446 243 G HA2 -0.242 3.724 3.960 0.010 0.000 0.217 243 G HA3 -0.242 3.724 3.960 0.010 0.000 0.217 243 G C 1.476 176.411 174.900 0.058 0.000 1.168 243 G CA 0.792 45.934 45.100 0.070 0.000 0.771 243 G HN 0.251 nan 8.290 nan 0.000 0.551 244 L N 0.594 121.852 121.223 0.058 0.000 2.056 244 L HA 0.007 4.353 4.340 0.010 0.000 0.207 244 L C 3.415 180.288 176.870 0.005 0.000 1.078 244 L CA 0.933 55.788 54.840 0.025 0.000 0.749 244 L CB -0.416 41.651 42.059 0.013 0.000 0.901 244 L HN 0.295 nan 8.230 nan 0.000 0.433 245 A N 0.214 123.051 122.820 0.030 0.000 1.902 245 A HA -0.214 4.111 4.320 0.010 0.000 0.217 245 A C 2.393 180.002 177.584 0.042 0.000 1.181 245 A CA 1.554 53.596 52.037 0.008 0.000 0.623 245 A CB -0.475 18.620 19.000 0.159 0.000 0.818 245 A HN 0.319 nan 8.150 nan 0.000 0.443 246 R N -0.843 119.698 120.500 0.067 0.000 2.081 246 R HA -0.076 4.270 4.340 0.010 0.000 0.235 246 R C 2.461 178.781 176.300 0.033 0.000 1.131 246 R CA 1.549 57.683 56.100 0.056 0.000 0.960 246 R CB -0.262 30.074 30.300 0.060 0.000 0.856 246 R HN 0.494 nan 8.270 nan 0.000 0.436 247 R N 0.111 120.626 120.500 0.025 0.000 2.092 247 R HA -0.030 4.315 4.340 0.010 0.000 0.231 247 R C 2.307 178.610 176.300 0.005 0.000 1.119 247 R CA 1.267 57.376 56.100 0.014 0.000 0.970 247 R CB -0.268 30.040 30.300 0.013 0.000 0.864 247 R HN 0.192 nan 8.270 nan 0.000 0.440 248 A N 1.110 123.927 122.820 -0.006 0.000 1.930 248 A HA -0.108 4.218 4.320 0.010 0.000 0.217 248 A C 2.133 179.714 177.584 -0.006 0.000 1.175 248 A CA 1.046 53.072 52.037 -0.018 0.000 0.627 248 A CB -0.446 18.523 19.000 -0.052 0.000 0.815 248 A HN 0.165 nan 8.150 nan 0.000 0.443 249 L N -0.985 120.241 121.223 0.005 0.000 2.017 249 L HA -0.205 4.141 4.340 0.010 0.000 0.208 249 L C 2.668 179.546 176.870 0.013 0.000 1.073 249 L CA 1.848 56.697 54.840 0.016 0.000 0.745 249 L CB -0.386 41.692 42.059 0.032 0.000 0.894 249 L HN 0.458 nan 8.230 nan 0.000 0.432 250 E N 0.212 120.420 120.200 0.013 0.000 2.106 250 E HA -0.231 4.125 4.350 0.010 0.000 0.192 250 E C 2.234 178.837 176.600 0.004 0.000 0.984 250 E CA 1.058 57.463 56.400 0.010 0.000 0.806 250 E CB -0.037 29.670 29.700 0.012 0.000 0.750 250 E HN 0.176 nan 8.360 nan 0.000 0.458 251 R N 0.278 120.779 120.500 0.002 0.000 2.082 251 R HA -0.178 4.168 4.340 0.010 0.000 0.234 251 R C 1.395 177.693 176.300 -0.004 0.000 1.136 251 R CA 2.119 58.218 56.100 -0.002 0.000 0.935 251 R CB -0.373 29.925 30.300 -0.003 0.000 0.842 251 R HN 0.158 nan 8.270 nan 0.000 0.430 252 D N 0.244 120.642 120.400 -0.002 0.000 2.144 252 D HA -0.194 4.452 4.640 0.010 0.000 0.199 252 D C 1.846 178.140 176.300 -0.010 0.000 0.984 252 D CA 1.322 55.320 54.000 -0.002 0.000 0.834 252 D CB -0.173 40.631 40.800 0.007 0.000 0.955 252 D HN 0.293 nan 8.370 nan 0.000 0.465 253 M N 0.113 119.708 119.600 -0.008 0.000 2.117 253 M HA -0.181 4.305 4.480 0.010 0.000 0.262 253 M C 2.085 178.374 176.300 -0.018 0.000 1.065 253 M CA 1.312 56.603 55.300 -0.015 0.000 1.114 253 M CB 0.021 32.618 32.600 -0.006 0.000 1.361 253 M HN -0.033 nan 8.290 nan 0.000 0.408 254 S N -0.211 115.482 115.700 -0.012 0.000 2.453 254 S HA -0.100 4.376 4.470 0.010 0.000 0.231 254 S C 1.413 176.003 174.600 -0.015 0.000 1.005 254 S CA 1.103 59.296 58.200 -0.012 0.000 0.949 254 S CB -0.309 62.888 63.200 -0.007 0.000 0.774 254 S HN 0.598 nan 8.310 nan 0.000 0.510 255 E N -0.412 119.778 120.200 -0.017 0.000 2.479 255 E HA 0.217 4.573 4.350 0.010 0.000 0.193 255 E C 1.032 177.616 176.600 -0.026 0.000 1.049 255 E CA 0.373 56.762 56.400 -0.018 0.000 0.870 255 E CB 0.262 29.953 29.700 -0.015 0.000 0.944 255 E HN 0.658 nan 8.360 nan 0.000 0.492 256 G N 1.021 109.800 108.800 -0.035 0.000 2.164 256 G HA2 -0.178 3.788 3.960 0.010 0.000 0.154 256 G HA3 -0.178 3.788 3.960 0.010 0.000 0.154 256 G C 0.256 175.107 174.900 -0.082 0.000 1.014 256 G CA -0.200 44.868 45.100 -0.053 0.000 0.683 256 G HN 0.360 nan 8.290 nan 0.000 0.500 257 A N 0.257 123.033 122.820 -0.072 0.000 2.462 257 A HA 0.538 4.863 4.320 0.010 0.000 0.243 257 A C 1.095 178.567 177.584 -0.187 0.000 1.076 257 A CA 0.836 52.812 52.037 -0.102 0.000 0.773 257 A CB 0.313 19.286 19.000 -0.045 0.000 1.010 257 A HN 0.217 nan 8.150 nan 0.000 0.493 258 D N 1.253 121.422 120.400 -0.384 0.000 2.327 258 D HA 0.181 4.827 4.640 0.010 0.000 0.205 258 D C 0.854 176.899 176.300 -0.426 0.000 0.989 258 D CA 1.471 55.085 54.000 -0.643 0.000 0.873 258 D CB 0.539 40.489 40.800 -1.417 0.000 0.955 258 D HN 0.700 nan 8.370 nan 0.000 0.515 259 G N 0.657 109.360 108.800 -0.161 0.000 2.684 259 G HA2 0.535 4.501 3.960 0.010 0.000 0.290 259 G HA3 0.535 4.501 3.960 0.010 0.000 0.290 259 G C -1.569 173.405 174.900 0.125 0.000 1.425 259 G CA -0.715 44.507 45.100 0.204 0.000 0.822 259 G HN 0.080 nan 8.290 nan 0.000 0.482 260 I N -2.061 118.563 120.570 0.090 0.000 2.828 260 I HA 0.785 4.961 4.170 0.010 0.000 0.302 260 I C -1.071 175.046 176.117 -0.001 0.000 1.101 260 I CA -1.317 60.007 61.300 0.040 0.000 1.031 260 I CB 2.232 40.251 38.000 0.033 0.000 1.231 260 I HN 0.418 nan 8.210 nan 0.000 0.427 261 I N 5.073 125.606 120.570 -0.060 0.000 2.377 261 I HA 0.503 4.679 4.170 0.010 0.000 0.293 261 I C -0.731 175.375 176.117 -0.019 0.000 0.987 261 I CA -1.084 60.145 61.300 -0.119 0.000 1.185 261 I CB 1.872 39.631 38.000 -0.402 0.000 1.341 261 I HN 0.359 nan 8.210 nan 0.000 0.455 262 V N 6.594 126.520 119.914 0.019 0.000 2.398 262 V HA 0.466 4.592 4.120 0.010 0.000 0.286 262 V C -0.171 175.992 176.094 0.114 0.000 1.026 262 V CA -0.596 61.760 62.300 0.093 0.000 0.868 262 V CB 1.510 33.400 31.823 0.112 0.000 0.982 262 V HN 0.651 nan 8.190 nan 0.000 0.443 263 K N 6.087 126.585 120.400 0.163 0.000 2.535 263 K HA 0.562 4.888 4.320 0.010 0.000 0.251 263 K C -2.920 173.760 176.600 0.134 0.000 0.942 263 K CA -1.648 54.738 56.287 0.165 0.000 0.798 263 K CB 3.110 35.721 32.500 0.186 0.000 1.267 263 K HN 0.332 nan 8.250 nan 0.000 0.434 264 P HA 0.093 nan 4.420 nan 0.000 0.288 264 P C -0.223 177.256 177.300 0.298 0.000 1.291 264 P CA -0.284 62.925 63.100 0.181 0.000 0.766 264 P CB 0.703 32.512 31.700 0.182 0.000 1.242 265 S N -2.724 113.156 115.700 0.300 0.000 3.036 265 S HA -0.002 4.474 4.470 0.010 0.000 0.194 265 S C 1.849 176.666 174.600 0.362 0.000 0.797 265 S CA 0.659 58.957 58.200 0.163 0.000 0.822 265 S CB -1.624 61.395 63.200 -0.302 0.000 0.810 265 S HN 0.308 nan 8.310 nan 0.000 0.629 266 T N 2.196 117.080 114.554 0.551 0.000 2.653 266 T HA -0.047 4.309 4.350 0.010 0.000 0.268 266 T C 1.193 175.955 174.700 0.102 0.000 1.035 266 T CA 1.909 64.235 62.100 0.377 0.000 1.154 266 T CB -0.691 68.383 68.868 0.342 0.000 0.862 266 T HN 0.357 nan 8.240 nan 0.000 0.441 267 F N -0.355 119.629 119.950 0.055 0.000 2.802 267 F HA 0.166 4.699 4.527 0.010 0.000 0.300 267 F C 0.677 176.077 175.800 -0.666 0.000 1.168 267 F CA 0.177 58.018 58.000 -0.265 0.000 1.433 267 F CB -0.162 38.662 39.000 -0.294 0.000 1.115 267 F HN 0.233 nan 8.300 nan 0.000 0.582 268 Y N -1.337 119.015 120.300 0.087 0.000 2.698 268 Y HA 0.270 4.825 4.550 0.008 0.000 0.261 268 Y C 1.259 177.174 175.900 0.025 0.000 1.104 268 Y CA -0.406 57.673 58.100 -0.033 0.000 1.145 268 Y CB -0.324 38.070 38.460 -0.109 0.000 1.191 268 Y HN -0.075 nan 8.280 nan 0.000 0.564 269 L N 0.409 121.686 121.223 0.091 0.000 2.131 269 L HA -0.233 4.113 4.340 0.010 0.000 0.210 269 L C 2.013 178.932 176.870 0.082 0.000 1.092 269 L CA 1.617 56.522 54.840 0.108 0.000 0.759 269 L CB -0.195 41.910 42.059 0.078 0.000 0.903 269 L HN 0.429 nan 8.230 nan 0.000 0.435 270 D N 0.255 120.683 120.400 0.047 0.000 2.219 270 D HA -0.188 4.458 4.640 0.010 0.000 0.205 270 D C 2.012 178.367 176.300 0.091 0.000 0.970 270 D CA 1.031 55.061 54.000 0.050 0.000 0.851 270 D CB -0.165 40.648 40.800 0.022 0.000 0.943 270 D HN 0.278 nan 8.370 nan 0.000 0.488 271 I N 0.513 121.165 120.570 0.137 0.000 2.353 271 I HA -0.104 4.072 4.170 0.010 0.000 0.248 271 I C 2.656 178.869 176.117 0.159 0.000 1.119 271 I CA 0.506 61.920 61.300 0.190 0.000 1.417 271 I CB -0.787 37.404 38.000 0.318 0.000 1.078 271 I HN 0.017 nan 8.210 nan 0.000 0.421 272 M N 0.307 119.994 119.600 0.145 0.000 2.108 272 M HA -0.253 4.233 4.480 0.010 0.000 0.261 272 M C 2.414 178.767 176.300 0.088 0.000 1.066 272 M CA 1.749 57.115 55.300 0.111 0.000 1.107 272 M CB -0.206 32.459 32.600 0.109 0.000 1.356 272 M HN 0.048 nan 8.290 nan 0.000 0.406 273 R N 0.870 121.419 120.500 0.082 0.000 2.081 273 R HA -0.141 4.204 4.340 0.010 0.000 0.235 273 R C 1.460 177.798 176.300 0.062 0.000 1.131 273 R CA 1.949 58.087 56.100 0.064 0.000 0.960 273 R CB -1.000 29.332 30.300 0.054 0.000 0.856 273 R HN 0.334 nan 8.270 nan 0.000 0.436 274 D N 0.109 120.553 120.400 0.074 0.000 2.104 274 D HA -0.137 4.508 4.640 0.010 0.000 0.194 274 D C 1.659 177.999 176.300 0.066 0.000 0.994 274 D CA 1.903 55.946 54.000 0.072 0.000 0.830 274 D CB -0.351 40.504 40.800 0.091 0.000 0.959 274 D HN 0.376 nan 8.370 nan 0.000 0.452 275 A N 0.857 123.722 122.820 0.075 0.000 1.933 275 A HA -0.180 4.146 4.320 0.010 0.000 0.218 275 A C 2.308 179.922 177.584 0.050 0.000 1.175 275 A CA 2.340 54.415 52.037 0.063 0.000 0.628 275 A CB -0.653 18.389 19.000 0.070 0.000 0.814 275 A HN 0.328 nan 8.150 nan 0.000 0.444 276 S N -0.467 115.263 115.700 0.050 0.000 2.419 276 S HA -0.145 4.331 4.470 0.010 0.000 0.233 276 S C 1.533 176.154 174.600 0.035 0.000 1.016 276 S CA 1.433 59.658 58.200 0.041 0.000 0.974 276 S CB -0.227 62.998 63.200 0.041 0.000 0.786 276 S HN 0.558 nan 8.310 nan 0.000 0.492 277 E N 1.351 121.573 120.200 0.036 0.000 2.075 277 E HA 0.209 4.565 4.350 0.010 0.000 0.190 277 E C 2.151 178.768 176.600 0.029 0.000 0.969 277 E CA 0.759 57.177 56.400 0.031 0.000 0.815 277 E CB -0.488 29.231 29.700 0.031 0.000 0.776 277 E HN 0.581 nan 8.360 nan 0.000 0.457 278 I N 0.532 121.122 120.570 0.033 0.000 2.252 278 I HA -0.192 3.984 4.170 0.010 0.000 0.245 278 I C 1.259 177.390 176.117 0.024 0.000 1.102 278 I CA 0.767 62.085 61.300 0.029 0.000 1.385 278 I CB 0.052 38.072 38.000 0.033 0.000 1.064 278 I HN -0.012 nan 8.210 nan 0.000 0.414 279 C N 2.493 121.809 119.300 0.027 0.000 2.352 279 C HA 0.131 4.597 4.460 0.010 0.000 0.321 279 C C 2.183 177.188 174.990 0.025 0.000 1.407 279 C CA -0.970 58.062 59.018 0.024 0.000 1.783 279 C CB -1.545 26.211 27.740 0.027 0.000 2.698 279 C HN 0.436 nan 8.230 nan 0.000 0.555 280 K N 0.457 120.870 120.400 0.022 0.000 2.152 280 K HA -0.160 4.166 4.320 0.010 0.000 0.206 280 K C 0.465 177.077 176.600 0.020 0.000 1.048 280 K CA 1.595 57.895 56.287 0.022 0.000 0.933 280 K CB -0.133 32.378 32.500 0.019 0.000 0.721 280 K HN 0.398 nan 8.250 nan 0.000 0.447 281 D N 1.069 121.479 120.400 0.017 0.000 2.340 281 D HA 0.152 4.797 4.640 0.010 0.000 0.220 281 D C 0.403 176.715 176.300 0.021 0.000 1.039 281 D CA 0.300 54.309 54.000 0.016 0.000 0.866 281 D CB 0.174 40.980 40.800 0.010 0.000 0.913 281 D HN 0.221 nan 8.370 nan 0.000 0.523 282 L N 0.874 122.113 121.223 0.027 0.000 2.334 282 L HA 0.409 4.755 4.340 0.010 0.000 0.273 282 L C -2.413 174.494 176.870 0.062 0.000 1.013 282 L CA -2.257 52.609 54.840 0.043 0.000 0.816 282 L CB 1.540 43.618 42.059 0.031 0.000 1.278 282 L HN -0.406 nan 8.230 nan 0.000 0.431 283 P HA 0.157 nan 4.420 nan 0.000 0.267 283 P C -0.879 176.463 177.300 0.071 0.000 1.209 283 P CA 0.159 63.309 63.100 0.083 0.000 0.763 283 P CB 0.462 32.231 31.700 0.115 0.000 0.816 284 I N 3.794 124.385 120.570 0.034 0.000 2.377 284 I HA 0.298 4.474 4.170 0.010 0.000 0.293 284 I C -0.115 175.994 176.117 -0.013 0.000 0.987 284 I CA -0.350 60.962 61.300 0.021 0.000 1.185 284 I CB 1.398 39.414 38.000 0.027 0.000 1.341 284 I HN 0.352 nan 8.210 nan 0.000 0.455 285 C N 6.189 125.468 119.300 -0.036 0.000 2.408 285 C HA 0.893 5.359 4.460 0.010 0.000 0.321 285 C C 0.198 175.120 174.990 -0.113 0.000 1.245 285 C CA -0.439 58.527 59.018 -0.087 0.000 1.523 285 C CB 0.027 27.701 27.740 -0.110 0.000 2.178 285 C HN 0.874 nan 8.230 nan 0.000 0.488 286 A N 5.138 127.844 122.820 -0.190 0.000 2.290 286 A HA 0.558 4.883 4.320 0.010 0.000 0.310 286 A C -1.159 176.259 177.584 -0.276 0.000 1.202 286 A CA -0.286 51.550 52.037 -0.334 0.000 0.837 286 A CB 0.316 18.849 19.000 -0.778 0.000 1.139 286 A HN 1.028 nan 8.150 nan 0.000 0.509 287 Y N 3.056 123.196 120.300 -0.266 0.000 2.402 287 Y HA 0.229 4.784 4.550 0.009 0.000 0.332 287 Y C 0.390 176.254 175.900 -0.060 0.000 0.960 287 Y CA -0.529 57.496 58.100 -0.125 0.000 1.228 287 Y CB 0.546 39.002 38.460 -0.007 0.000 1.120 287 Y HN 0.806 nan 8.280 nan 0.000 0.491 288 H N 6.919 126.064 119.070 0.125 0.000 3.089 288 H HA 0.230 4.792 4.556 0.010 0.000 0.262 288 H C -0.351 175.289 175.328 0.521 0.000 1.160 288 H CA -0.427 55.792 56.048 0.284 0.000 1.482 288 H CB 0.302 30.254 29.762 0.317 0.000 1.511 288 H HN 0.625 nan 8.280 nan 0.000 0.483 289 V N 2.863 122.952 119.914 0.291 0.000 3.003 289 V HA 0.035 4.161 4.120 0.010 0.000 0.305 289 V C 1.380 177.672 176.094 0.330 0.000 1.078 289 V CA 0.234 62.704 62.300 0.284 0.000 1.083 289 V CB 1.345 33.199 31.823 0.050 0.000 1.039 289 V HN 0.834 nan 8.190 nan 0.000 0.481 290 S N 2.225 118.193 115.700 0.447 0.000 2.383 290 S HA -0.090 4.386 4.470 0.010 0.000 0.229 290 S C 1.880 176.614 174.600 0.223 0.000 1.030 290 S CA 1.224 59.636 58.200 0.353 0.000 1.002 290 S CB -1.211 62.128 63.200 0.231 0.000 0.829 290 S HN 1.478 nan 8.310 nan 0.000 0.467 291 G N 1.399 110.267 108.800 0.114 0.000 2.422 291 G HA2 -0.118 3.848 3.960 0.010 0.000 0.218 291 G HA3 -0.118 3.848 3.960 0.010 0.000 0.218 291 G C 1.377 176.306 174.900 0.048 0.000 1.146 291 G CA 0.706 45.824 45.100 0.030 0.000 0.769 291 G HN 0.625 nan 8.290 nan 0.000 0.547 292 E N -0.908 119.324 120.200 0.053 0.000 2.107 292 E HA -0.075 4.281 4.350 0.010 0.000 0.191 292 E C 1.990 178.671 176.600 0.134 0.000 0.982 292 E CA 0.607 57.073 56.400 0.111 0.000 0.809 292 E CB -0.219 29.566 29.700 0.141 0.000 0.756 292 E HN 0.616 nan 8.360 nan 0.000 0.459 293 Y N 0.688 120.956 120.300 -0.054 0.000 2.293 293 Y HA -0.131 4.425 4.550 0.009 0.000 0.291 293 Y C 2.085 178.153 175.900 0.280 0.000 1.137 293 Y CA 1.278 59.489 58.100 0.186 0.000 1.202 293 Y CB 0.015 38.666 38.460 0.319 0.000 0.990 293 Y HN -0.005 nan 8.280 nan 0.000 0.537 294 A N 0.485 123.385 122.820 0.133 0.000 1.970 294 A HA -0.102 4.224 4.320 0.010 0.000 0.216 294 A C 2.326 179.940 177.584 0.050 0.000 1.170 294 A CA 1.166 53.219 52.037 0.028 0.000 0.645 294 A CB -0.778 18.252 19.000 0.049 0.000 0.816 294 A HN 0.684 nan 8.150 nan 0.000 0.447 295 M N -0.439 119.212 119.600 0.085 0.000 2.175 295 M HA -0.056 4.430 4.480 0.010 0.000 0.264 295 M C 1.608 177.967 176.300 0.098 0.000 1.063 295 M CA 1.620 56.977 55.300 0.096 0.000 1.119 295 M CB -0.267 32.413 32.600 0.134 0.000 1.377 295 M HN 0.361 nan 8.290 nan 0.000 0.415 296 L N -0.838 120.453 121.223 0.113 0.000 2.072 296 L HA -0.197 4.149 4.340 0.010 0.000 0.205 296 L C 2.717 179.559 176.870 -0.047 0.000 1.079 296 L CA 0.961 55.839 54.840 0.063 0.000 0.752 296 L CB -1.339 40.794 42.059 0.123 0.000 0.906 296 L HN 0.425 nan 8.230 nan 0.000 0.436 297 H N -0.011 119.006 119.070 -0.089 0.000 2.321 297 H HA -0.127 4.435 4.556 0.010 0.000 0.300 297 H C 2.264 177.562 175.328 -0.050 0.000 1.087 297 H CA 1.662 57.644 56.048 -0.110 0.000 1.319 297 H CB 0.096 29.720 29.762 -0.230 0.000 1.379 297 H HN 0.344 nan 8.280 nan 0.000 0.501 298 A N 1.114 123.982 122.820 0.079 0.000 1.877 298 A HA -0.130 4.196 4.320 0.010 0.000 0.216 298 A C 2.710 180.314 177.584 0.034 0.000 1.186 298 A CA 1.900 53.966 52.037 0.048 0.000 0.620 298 A CB -0.890 18.132 19.000 0.037 0.000 0.822 298 A HN 0.452 nan 8.150 nan 0.000 0.443 299 A N -0.271 122.568 122.820 0.032 0.000 1.933 299 A HA 0.166 4.492 4.320 0.010 0.000 0.218 299 A C 2.500 180.090 177.584 0.009 0.000 1.175 299 A CA 2.120 54.171 52.037 0.024 0.000 0.628 299 A CB -0.992 18.027 19.000 0.032 0.000 0.814 299 A HN 1.045 nan 8.150 nan 0.000 0.444 300 A N -0.315 122.503 122.820 -0.004 0.000 1.858 300 A HA -0.200 4.126 4.320 0.010 0.000 0.216 300 A C 2.030 179.616 177.584 0.004 0.000 1.190 300 A CA 1.815 53.843 52.037 -0.014 0.000 0.617 300 A CB -0.660 18.312 19.000 -0.047 0.000 0.827 300 A HN 0.651 nan 8.150 nan 0.000 0.443 301 E N -0.339 119.873 120.200 0.020 0.000 2.130 301 E HA -0.284 4.072 4.350 0.010 0.000 0.196 301 E C 1.830 178.440 176.600 0.017 0.000 0.998 301 E CA 1.735 58.151 56.400 0.027 0.000 0.806 301 E CB -0.068 29.655 29.700 0.039 0.000 0.738 301 E HN 0.493 nan 8.360 nan 0.000 0.459 302 K N -0.746 119.663 120.400 0.014 0.000 2.459 302 K HA 0.002 4.328 4.320 0.010 0.000 0.193 302 K C 0.943 177.546 176.600 0.005 0.000 1.030 302 K CA 1.078 57.371 56.287 0.010 0.000 1.026 302 K CB 0.184 32.691 32.500 0.012 0.000 0.809 302 K HN 0.263 nan 8.250 nan 0.000 0.504 303 G N -0.659 108.143 108.800 0.003 0.000 2.157 303 G HA2 -0.249 3.717 3.960 0.010 0.000 0.248 303 G HA3 -0.249 3.717 3.960 0.010 0.000 0.248 303 G C 0.788 175.685 174.900 -0.005 0.000 0.979 303 G CA 0.339 45.437 45.100 -0.003 0.000 0.650 303 G HN 0.149 nan 8.290 nan 0.000 0.529 304 V N -0.252 119.661 119.914 -0.002 0.000 2.515 304 V HA 0.186 4.312 4.120 0.010 0.000 0.250 304 V C 1.638 177.727 176.094 -0.009 0.000 1.058 304 V CA 2.107 64.406 62.300 -0.002 0.000 1.064 304 V CB -0.206 31.621 31.823 0.006 0.000 0.675 304 V HN 1.359 nan 8.190 nan 0.000 0.461 305 V N -2.976 116.931 119.914 -0.013 0.000 3.206 305 V HA 0.631 4.757 4.120 0.010 0.000 0.305 305 V C -1.446 174.628 176.094 -0.034 0.000 1.257 305 V CA -1.278 61.008 62.300 -0.023 0.000 1.057 305 V CB 2.142 33.953 31.823 -0.019 0.000 1.075 305 V HN 0.142 nan 8.190 nan 0.000 0.443 306 D N 0.438 120.809 120.400 -0.049 0.000 2.249 306 D HA 0.422 5.068 4.640 0.010 0.000 0.246 306 D C 0.681 176.929 176.300 -0.086 0.000 1.114 306 D CA -0.427 53.533 54.000 -0.067 0.000 0.854 306 D CB 1.752 42.502 40.800 -0.084 0.000 1.132 306 D HN 0.679 nan 8.370 nan 0.000 0.461 307 L N 5.089 126.260 121.223 -0.088 0.000 1.971 307 L HA -0.145 4.201 4.340 0.010 0.000 0.215 307 L C 2.108 178.894 176.870 -0.141 0.000 1.072 307 L CA 1.947 56.722 54.840 -0.109 0.000 0.758 307 L CB -0.542 41.456 42.059 -0.102 0.000 0.889 307 L HN 0.600 nan 8.230 nan 0.000 0.433 308 K N -1.738 118.522 120.400 -0.234 0.000 2.097 308 K HA -0.156 4.169 4.320 0.010 0.000 0.206 308 K C 1.830 178.213 176.600 -0.361 0.000 1.049 308 K CA 1.817 57.755 56.287 -0.581 0.000 0.933 308 K CB -0.172 31.802 32.500 -0.877 0.000 0.717 308 K HN 0.449 nan 8.250 nan 0.000 0.442 309 T N 1.613 116.028 114.554 -0.232 0.000 2.674 309 T HA -0.155 4.200 4.350 0.010 0.000 0.265 309 T C 1.734 176.400 174.700 -0.058 0.000 1.039 309 T CA 1.351 63.366 62.100 -0.142 0.000 1.150 309 T CB -0.179 68.614 68.868 -0.124 0.000 0.864 309 T HN 0.182 nan 8.240 nan 0.000 0.427 310 I N 1.403 121.938 120.570 -0.058 0.000 2.546 310 I HA 0.115 4.290 4.170 0.010 0.000 0.255 310 I C 2.368 178.488 176.117 0.005 0.000 1.163 310 I CA 0.177 61.466 61.300 -0.019 0.000 1.457 310 I CB -0.826 37.167 38.000 -0.011 0.000 1.092 310 I HN 0.168 nan 8.210 nan 0.000 0.434 311 A N -0.130 122.675 122.820 -0.025 0.000 1.855 311 A HA -0.193 4.133 4.320 0.010 0.000 0.215 311 A C 2.208 179.807 177.584 0.025 0.000 1.191 311 A CA 1.675 53.690 52.037 -0.037 0.000 0.613 311 A CB -1.255 17.677 19.000 -0.113 0.000 0.829 311 A HN 0.385 nan 8.150 nan 0.000 0.442 312 F N -0.068 119.860 119.950 -0.037 0.000 2.171 312 F HA -0.124 4.408 4.527 0.009 0.000 0.300 312 F C 2.411 178.213 175.800 0.002 0.000 1.090 312 F CA 1.859 59.908 58.000 0.081 0.000 1.293 312 F CB -0.134 38.847 39.000 -0.032 0.000 1.013 312 F HN 0.388 nan 8.300 nan 0.000 0.486 313 E N 0.171 120.440 120.200 0.115 0.000 2.031 313 E HA -0.227 4.129 4.350 0.010 0.000 0.193 313 E C 2.369 178.926 176.600 -0.072 0.000 0.994 313 E CA 1.734 58.145 56.400 0.018 0.000 0.800 313 E CB -0.124 29.569 29.700 -0.013 0.000 0.752 313 E HN 0.394 nan 8.360 nan 0.000 0.447 314 S N -0.148 115.497 115.700 -0.091 0.000 2.370 314 S HA -0.226 4.250 4.470 0.010 0.000 0.226 314 S C 1.836 175.996 174.600 -0.733 0.000 1.033 314 S CA 1.593 59.626 58.200 -0.278 0.000 1.011 314 S CB -0.633 62.491 63.200 -0.127 0.000 0.852 314 S HN 0.373 nan 8.310 nan 0.000 0.457 315 H N 1.233 119.871 119.070 -0.721 0.000 2.470 315 H HA 0.252 4.814 4.556 0.010 0.000 0.289 315 H C 2.318 177.349 175.328 -0.495 0.000 1.033 315 H CA 1.328 56.847 56.048 -0.881 0.000 1.331 315 H CB -0.410 29.050 29.762 -0.504 0.000 1.414 315 H HN 0.537 nan 8.280 nan 0.000 0.545 316 Q N -0.505 119.209 119.800 -0.143 0.000 2.297 316 Q HA -0.027 4.319 4.340 0.010 0.000 0.204 316 Q C 2.391 178.337 176.000 -0.090 0.000 0.962 316 Q CA 0.909 56.682 55.803 -0.050 0.000 0.879 316 Q CB 0.063 28.825 28.738 0.040 0.000 0.947 316 Q HN 0.557 nan 8.270 nan 0.000 0.462 317 G N 0.082 108.760 108.800 -0.204 0.000 2.418 317 G HA2 -0.227 3.739 3.960 0.010 0.000 0.217 317 G HA3 -0.227 3.739 3.960 0.010 0.000 0.217 317 G C 1.063 175.959 174.900 -0.006 0.000 1.158 317 G CA 0.451 45.468 45.100 -0.139 0.000 0.771 317 G HN 0.327 nan 8.290 nan 0.000 0.545 318 F N 0.622 120.557 119.950 -0.025 0.000 2.095 318 F HA -0.056 4.476 4.527 0.008 0.000 0.298 318 F C 2.655 178.442 175.800 -0.022 0.000 1.104 318 F CA 0.327 58.305 58.000 -0.036 0.000 1.232 318 F CB -0.311 38.630 39.000 -0.099 0.000 0.987 318 F HN 0.015 nan 8.300 nan 0.000 0.475 319 L N 0.040 121.346 121.223 0.138 0.000 2.083 319 L HA -0.198 4.148 4.340 0.010 0.000 0.209 319 L C 2.601 179.507 176.870 0.061 0.000 1.083 319 L CA 1.310 56.197 54.840 0.078 0.000 0.752 319 L CB -0.809 41.278 42.059 0.047 0.000 0.899 319 L HN 0.176 nan 8.230 nan 0.000 0.433 320 R N 0.770 121.299 120.500 0.049 0.000 2.081 320 R HA -0.144 4.202 4.340 0.010 0.000 0.235 320 R C 2.141 178.468 176.300 0.046 0.000 1.131 320 R CA 1.473 57.594 56.100 0.036 0.000 0.960 320 R CB -0.156 30.154 30.300 0.017 0.000 0.856 320 R HN 0.313 nan 8.270 nan 0.000 0.436 321 A N -0.802 122.059 122.820 0.069 0.000 2.239 321 A HA 0.145 4.471 4.320 0.010 0.000 0.209 321 A C 1.361 178.986 177.584 0.068 0.000 1.171 321 A CA 1.095 53.176 52.037 0.073 0.000 0.768 321 A CB -0.110 18.953 19.000 0.103 0.000 0.790 321 A HN 0.649 nan 8.150 nan 0.000 0.478 322 G N -2.655 106.183 108.800 0.063 0.000 2.255 322 G HA2 0.193 4.159 3.960 0.010 0.000 0.196 322 G HA3 0.193 4.159 3.960 0.010 0.000 0.196 322 G C 0.411 175.339 174.900 0.047 0.000 0.998 322 G CA 0.017 45.148 45.100 0.050 0.000 0.656 322 G HN 1.433 nan 8.290 nan 0.000 0.490 323 A N 0.559 123.414 122.820 0.058 0.000 2.407 323 A HA 0.703 5.029 4.320 0.010 0.000 0.248 323 A C 1.234 178.833 177.584 0.026 0.000 1.082 323 A CA 0.893 52.953 52.037 0.037 0.000 0.785 323 A CB 0.214 19.237 19.000 0.038 0.000 1.020 323 A HN 1.201 nan 8.150 nan 0.000 0.489 324 R N 0.967 121.467 120.500 0.000 0.000 2.549 324 R HA 0.476 4.822 4.340 0.010 0.000 0.344 324 R C -1.026 175.249 176.300 -0.042 0.000 0.979 324 R CA -0.149 55.944 56.100 -0.013 0.000 1.140 324 R CB -0.100 30.193 30.300 -0.012 0.000 1.377 324 R HN 0.471 nan 8.270 nan 0.000 0.541 325 L N 1.500 122.690 121.223 -0.054 0.000 2.409 325 L HA 0.619 4.965 4.340 0.010 0.000 0.262 325 L C -0.999 175.810 176.870 -0.102 0.000 0.992 325 L CA -1.201 53.585 54.840 -0.090 0.000 0.817 325 L CB 2.749 44.736 42.059 -0.119 0.000 1.350 325 L HN 0.031 nan 8.230 nan 0.000 0.411 326 I N 3.165 123.665 120.570 -0.117 0.000 2.500 326 I HA 0.387 4.563 4.170 0.010 0.000 0.286 326 I C -0.707 175.310 176.117 -0.166 0.000 1.063 326 I CA -0.299 60.915 61.300 -0.143 0.000 1.062 326 I CB 2.258 40.217 38.000 -0.069 0.000 1.223 326 I HN 0.387 nan 8.210 nan 0.000 0.435 327 I N 5.122 125.535 120.570 -0.262 0.000 2.312 327 I HA 0.384 4.560 4.170 0.010 0.000 0.291 327 I C 0.232 176.153 176.117 -0.327 0.000 1.031 327 I CA 0.155 61.227 61.300 -0.381 0.000 1.293 327 I CB 1.342 38.902 38.000 -0.733 0.000 1.403 327 I HN 0.552 nan 8.210 nan 0.000 0.484 328 T N 4.386 118.846 114.554 -0.156 0.000 3.041 328 T HA 0.344 4.700 4.350 0.010 0.000 0.321 328 T C 0.276 175.033 174.700 0.095 0.000 1.184 328 T CA -0.376 61.761 62.100 0.062 0.000 1.050 328 T CB 0.711 69.817 68.868 0.397 0.000 1.159 328 T HN 0.411 nan 8.240 nan 0.000 0.469 329 Y N 3.020 123.462 120.300 0.237 0.000 2.616 329 Y HA 0.240 4.796 4.550 0.010 0.000 0.296 329 Y C 1.794 177.747 175.900 0.088 0.000 1.154 329 Y CA 0.335 58.483 58.100 0.079 0.000 1.325 329 Y CB 0.070 38.133 38.460 -0.663 0.000 1.007 329 Y HN 0.445 nan 8.280 nan 0.000 0.542 330 L N -0.745 120.727 121.223 0.415 0.000 2.653 330 L HA 0.190 4.536 4.340 0.010 0.000 0.231 330 L C 2.196 179.176 176.870 0.185 0.000 1.153 330 L CA -0.013 55.046 54.840 0.366 0.000 0.933 330 L CB -0.239 42.125 42.059 0.507 0.000 1.175 330 L HN 0.194 nan 8.230 nan 0.000 0.473 331 A N 1.282 124.113 122.820 0.018 0.000 1.892 331 A HA -0.124 4.202 4.320 0.010 0.000 0.218 331 A C -0.196 177.202 177.584 -0.310 0.000 1.188 331 A CA 1.695 53.651 52.037 -0.133 0.000 0.631 331 A CB -1.521 17.328 19.000 -0.252 0.000 0.822 331 A HN 0.279 nan 8.150 nan 0.000 0.447 332 P HA -0.105 nan 4.420 nan 0.000 0.217 332 P C 0.959 178.012 177.300 -0.412 0.000 1.150 332 P CA 1.479 64.319 63.100 -0.434 0.000 0.832 332 P CB -0.066 31.396 31.700 -0.396 0.000 0.787 333 E N -1.233 118.659 120.200 -0.515 0.000 2.110 333 E HA -0.126 4.230 4.350 0.010 0.000 0.193 333 E C 1.667 177.485 176.600 -1.305 0.000 0.988 333 E CA 1.082 56.844 56.400 -1.064 0.000 0.804 333 E CB -0.963 27.891 29.700 -1.409 0.000 0.745 333 E HN 0.266 nan 8.360 nan 0.000 0.458 334 F N 0.133 119.672 119.950 -0.684 0.000 2.365 334 F HA -0.045 4.488 4.527 0.011 0.000 0.300 334 F C 1.766 177.451 175.800 -0.193 0.000 1.090 334 F CA 0.536 58.347 58.000 -0.315 0.000 1.408 334 F CB 0.013 38.904 39.000 -0.182 0.000 1.060 334 F HN -0.002 nan 8.300 nan 0.000 0.534 335 L N -0.577 120.588 121.223 -0.097 0.000 2.141 335 L HA -0.208 4.138 4.340 0.010 0.000 0.209 335 L C 1.860 178.700 176.870 -0.050 0.000 1.094 335 L CA 0.973 55.779 54.840 -0.057 0.000 0.763 335 L CB -0.500 41.495 42.059 -0.106 0.000 0.908 335 L HN 0.074 nan 8.230 nan 0.000 0.437 336 D N -0.797 119.504 120.400 -0.165 0.000 2.110 336 D HA -0.160 4.486 4.640 0.010 0.000 0.202 336 D C 2.030 178.374 176.300 0.073 0.000 0.975 336 D CA 1.015 54.943 54.000 -0.120 0.000 0.839 336 D CB -0.124 40.505 40.800 -0.284 0.000 0.996 336 D HN 0.253 nan 8.370 nan 0.000 0.464 337 W N 1.475 122.823 121.300 0.081 0.000 2.381 337 W HA 0.024 4.689 4.660 0.009 0.000 0.301 337 W C 2.199 178.855 176.519 0.227 0.000 1.205 337 W CA 0.235 57.675 57.345 0.159 0.000 1.285 337 W CB -1.058 28.564 29.460 0.269 0.000 1.133 337 W HN 0.026 nan 8.180 nan 0.000 0.521 338 L N -0.040 121.476 121.223 0.489 0.000 2.353 338 L HA -0.180 4.166 4.340 0.010 0.000 0.220 338 L C 1.753 178.759 176.870 0.227 0.000 1.133 338 L CA 1.106 56.173 54.840 0.379 0.000 0.798 338 L CB -0.844 41.396 42.059 0.302 0.000 0.922 338 L HN -0.120 nan 8.230 nan 0.000 0.445 339 D N -0.055 120.456 120.400 0.183 0.000 2.183 339 D HA -0.068 4.578 4.640 0.010 0.000 0.203 339 D C 1.202 177.567 176.300 0.109 0.000 0.969 339 D CA 0.732 54.804 54.000 0.120 0.000 0.842 339 D CB 0.311 41.166 40.800 0.092 0.000 0.957 339 D HN 0.539 nan 8.370 nan 0.000 0.484 340 E N 0.000 120.279 120.200 0.132 0.000 2.725 340 E HA 0.000 4.356 4.350 0.010 0.000 0.291 340 E CA 0.000 56.454 56.400 0.089 0.000 0.976 340 E CB 0.000 29.756 29.700 0.094 0.000 0.812 340 E HN 0.000 nan 8.360 nan 0.000 0.440