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 2wn2_1_C DATA FIRST_RESID 1 DATA SEQUENCE MSTQGLVQLL ANAQCHLRTS TNYNGVHTQF NSALNYKNNG TNTIDGSEAW DATA SEQUENCE CSSIVDTNQY IVAGCEVPRT FMCVALQGRG DADQWVTSYK IRYSLDNVSW DATA SEQUENCE FEYRNGAAVT GVTDRNTVVN HFFDTPIRAR SIAIHPLTWN GHISLRCEFY DATA SEQUENCE TQPVQSSVTQ VGADIYTGDN CALNTGSGKR EVVVPVKFQF EFATLPKVAL DATA SEQUENCE NFDQIDCTDA TNQTRIGVQP RNITTKGFDC VFYTWNENKV YSLRADYIAT DATA SEQUENCE ALE 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 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 S N 0.589 116.288 115.700 -0.002 0.000 2.419 2 S HA -0.069 4.406 4.470 0.009 0.000 0.233 2 S C 1.491 176.157 174.600 0.110 0.000 1.016 2 S CA 1.973 60.175 58.200 0.005 0.000 0.974 2 S CB -0.918 62.301 63.200 0.032 0.000 0.786 2 S HN 0.579 nan 8.310 nan 0.000 0.492 3 T N 0.199 114.780 114.554 0.045 0.000 3.176 3 T HA 0.223 4.579 4.350 0.009 0.000 0.263 3 T C 0.379 175.114 174.700 0.058 0.000 1.021 3 T CA -0.749 61.352 62.100 0.001 0.000 0.905 3 T CB -0.545 68.109 68.868 -0.357 0.000 1.057 3 T HN 0.683 nan 8.240 nan 0.000 0.558 4 Q N 0.901 120.730 119.800 0.050 0.000 2.283 4 Q HA 0.373 4.718 4.340 0.009 0.000 0.301 4 Q C 1.242 177.277 176.000 0.058 0.000 1.063 4 Q CA 0.571 56.403 55.803 0.048 0.000 0.952 4 Q CB -0.141 28.613 28.738 0.027 0.000 1.166 4 Q HN 0.447 nan 8.270 nan 0.000 0.381 5 G N 2.259 111.094 108.800 0.058 0.000 2.179 5 G HA2 -0.259 3.706 3.960 0.009 0.000 0.260 5 G HA3 -0.259 3.706 3.960 0.009 0.000 0.260 5 G C -0.063 174.876 174.900 0.066 0.000 0.977 5 G CA 0.228 45.359 45.100 0.052 0.000 0.641 5 G HN 0.538 nan 8.290 nan 0.000 0.533 6 L N 0.382 121.666 121.223 0.101 0.000 2.375 6 L HA 0.668 5.013 4.340 0.009 0.000 0.268 6 L C 0.827 177.769 176.870 0.120 0.000 1.058 6 L CA -1.354 53.560 54.840 0.123 0.000 0.803 6 L CB 1.712 43.885 42.059 0.190 0.000 1.212 6 L HN -0.093 nan 8.230 nan 0.000 0.451 7 V N 1.419 121.377 119.914 0.072 0.000 2.488 7 V HA 0.086 4.212 4.120 0.009 0.000 0.277 7 V C 0.120 176.212 176.094 -0.004 0.000 1.046 7 V CA -0.438 61.877 62.300 0.026 0.000 0.986 7 V CB 1.042 32.853 31.823 -0.020 0.000 0.989 7 V HN 0.710 nan 8.190 nan 0.000 0.475 8 Q N 3.751 123.525 119.800 -0.043 0.000 2.369 8 Q HA 0.158 4.503 4.340 0.009 0.000 0.247 8 Q C 0.648 176.577 176.000 -0.118 0.000 1.083 8 Q CA -0.452 55.234 55.803 -0.195 0.000 0.905 8 Q CB 1.046 29.709 28.738 -0.126 0.000 1.305 8 Q HN 0.612 nan 8.270 nan 0.000 0.465 9 L N 2.995 124.157 121.223 -0.102 0.000 1.994 9 L HA -0.231 4.114 4.340 0.009 0.000 0.208 9 L C 1.531 178.413 176.870 0.020 0.000 1.071 9 L CA 1.842 56.678 54.840 -0.005 0.000 0.745 9 L CB -0.288 41.821 42.059 0.084 0.000 0.892 9 L HN 0.628 nan 8.230 nan 0.000 0.431 10 L N -0.751 120.491 121.223 0.031 0.000 2.046 10 L HA -0.137 4.209 4.340 0.009 0.000 0.208 10 L C 2.599 179.480 176.870 0.019 0.000 1.077 10 L CA 1.849 56.711 54.840 0.037 0.000 0.747 10 L CB -1.334 40.747 42.059 0.037 0.000 0.896 10 L HN 0.287 nan 8.230 nan 0.000 0.432 11 A N -0.724 122.092 122.820 -0.007 0.000 1.972 11 A HA -0.174 4.152 4.320 0.009 0.000 0.219 11 A C 1.984 179.576 177.584 0.014 0.000 1.169 11 A CA 1.654 53.695 52.037 0.007 0.000 0.635 11 A CB -0.543 18.453 19.000 -0.005 0.000 0.810 11 A HN 0.533 nan 8.150 nan 0.000 0.446 12 N N -0.455 118.249 118.700 0.006 0.000 2.398 12 N HA 0.214 4.959 4.740 0.009 0.000 0.188 12 N C 0.667 176.189 175.510 0.021 0.000 1.122 12 N CA 0.764 53.821 53.050 0.012 0.000 0.866 12 N CB 0.115 38.604 38.487 0.003 0.000 0.970 12 N HN 0.560 nan 8.380 nan 0.000 0.462 13 A N 0.896 123.734 122.820 0.030 0.000 2.822 13 A HA -0.201 4.124 4.320 0.009 0.000 0.287 13 A C 1.254 178.864 177.584 0.043 0.000 1.479 13 A CA 0.670 52.733 52.037 0.043 0.000 0.779 13 A CB -1.570 17.456 19.000 0.044 0.000 1.022 13 A HN 0.292 nan 8.150 nan 0.000 0.532 14 Q N -1.526 118.296 119.800 0.037 0.000 2.403 14 Q HA 0.128 4.473 4.340 0.009 0.000 0.203 14 Q C 0.863 176.893 176.000 0.049 0.000 0.932 14 Q CA 1.292 57.114 55.803 0.032 0.000 0.945 14 Q CB 0.092 28.836 28.738 0.010 0.000 1.045 14 Q HN 1.338 nan 8.270 nan 0.000 0.511 15 C N -1.988 117.352 119.300 0.066 0.000 2.889 15 C HA 0.666 5.131 4.460 0.009 0.000 0.307 15 C C 0.019 175.073 174.990 0.105 0.000 1.251 15 C CA -1.390 57.679 59.018 0.085 0.000 1.593 15 C CB 1.017 28.808 27.740 0.084 0.000 2.104 15 C HN 0.346 nan 8.230 nan 0.000 0.476 16 H N 0.398 119.487 119.070 0.031 0.000 2.582 16 H HA 0.710 5.272 4.556 0.010 0.000 0.345 16 H C -0.911 174.421 175.328 0.006 0.000 1.104 16 H CA -0.265 55.795 56.048 0.021 0.000 1.390 16 H CB 0.620 30.392 29.762 0.016 0.000 1.461 16 H HN 0.732 nan 8.280 nan 0.000 0.551 17 L N 5.603 126.401 121.223 -0.707 0.000 2.325 17 L HA 0.475 4.820 4.340 0.009 0.000 0.281 17 L C -0.095 176.399 176.870 -0.627 0.000 1.004 17 L CA -0.604 53.944 54.840 -0.487 0.000 0.823 17 L CB 1.503 43.364 42.059 -0.329 0.000 1.236 17 L HN 0.538 nan 8.230 nan 0.000 0.415 18 R N 1.788 122.100 120.500 -0.313 0.000 2.562 18 R HA 0.686 5.031 4.340 0.009 0.000 0.298 18 R C -0.663 175.482 176.300 -0.260 0.000 0.961 18 R CA -0.318 55.669 56.100 -0.187 0.000 0.881 18 R CB 1.859 32.175 30.300 0.027 0.000 1.159 18 R HN 0.726 nan 8.270 nan 0.000 0.450 19 T N -0.199 114.148 114.554 -0.344 0.000 2.932 19 T HA 0.223 4.578 4.350 0.009 0.000 0.289 19 T C 1.173 175.620 174.700 -0.422 0.000 1.039 19 T CA -0.420 61.360 62.100 -0.534 0.000 1.024 19 T CB 1.762 70.172 68.868 -0.764 0.000 1.090 19 T HN 0.603 nan 8.240 nan 0.000 0.496 20 S N 1.278 116.544 115.700 -0.723 0.000 2.345 20 S HA 0.103 4.578 4.470 0.009 0.000 0.220 20 S C 1.084 175.534 174.600 -0.249 0.000 1.031 20 S CA 0.938 58.704 58.200 -0.722 0.000 0.996 20 S CB -0.992 61.583 63.200 -1.042 0.000 0.882 20 S HN 1.323 nan 8.310 nan 0.000 0.445 21 T N -0.510 114.002 114.554 -0.071 0.000 2.868 21 T HA 0.637 4.992 4.350 0.009 0.000 0.306 21 T C -1.694 173.133 174.700 0.212 0.000 1.224 21 T CA -1.103 61.012 62.100 0.026 0.000 1.012 21 T CB 1.649 70.508 68.868 -0.014 0.000 1.221 21 T HN 0.131 nan 8.240 nan 0.000 0.499 22 N N 0.486 119.277 118.700 0.152 0.000 2.314 22 N HA 0.307 5.052 4.740 0.009 0.000 0.294 22 N C -0.053 175.516 175.510 0.098 0.000 1.029 22 N CA -0.746 52.432 53.050 0.214 0.000 0.845 22 N CB 1.799 40.385 38.487 0.166 0.000 1.321 22 N HN 0.756 nan 8.380 nan 0.000 0.481 23 Y N 2.659 122.912 120.300 -0.079 0.000 2.151 23 Y HA -0.281 4.276 4.550 0.011 0.000 0.284 23 Y C 0.650 176.439 175.900 -0.186 0.000 1.166 23 Y CA 1.938 59.910 58.100 -0.212 0.000 1.163 23 Y CB 0.229 38.403 38.460 -0.476 0.000 0.974 23 Y HN 0.781 nan 8.280 nan 0.000 0.511 24 N N -3.160 115.502 118.700 -0.064 0.000 3.449 24 N HA 0.192 4.937 4.740 0.009 0.000 0.312 24 N C 0.610 176.190 175.510 0.116 0.000 1.557 24 N CA -0.096 52.932 53.050 -0.038 0.000 0.864 24 N CB 0.133 38.594 38.487 -0.042 0.000 1.799 24 N HN -0.052 nan 8.380 nan 0.000 0.554 25 G N -1.096 107.767 108.800 0.106 0.000 2.920 25 G HA2 0.170 4.135 3.960 0.009 0.000 0.208 25 G HA3 0.170 4.135 3.960 0.009 0.000 0.208 25 G C 0.672 175.674 174.900 0.169 0.000 1.159 25 G CA 0.825 45.996 45.100 0.119 0.000 0.784 25 G HN 0.871 nan 8.290 nan 0.000 0.535 26 V N -3.351 116.696 119.914 0.222 0.000 3.176 26 V HA 0.439 4.564 4.120 0.009 0.000 0.332 26 V C 0.429 176.555 176.094 0.055 0.000 1.414 26 V CA -0.477 61.915 62.300 0.153 0.000 1.133 26 V CB -0.710 31.172 31.823 0.098 0.000 1.088 26 V HN 0.180 nan 8.190 nan 0.000 0.473 27 H N 0.786 119.917 119.070 0.103 0.000 2.575 27 H HA 0.415 4.976 4.556 0.008 0.000 0.256 27 H C 1.110 176.515 175.328 0.130 0.000 1.162 27 H CA 0.454 56.551 56.048 0.081 0.000 0.969 27 H CB 0.388 30.199 29.762 0.082 0.000 1.796 27 H HN 0.638 nan 8.280 nan 0.000 0.607 28 T N -1.932 112.740 114.554 0.198 0.000 2.814 28 T HA -0.008 4.347 4.350 0.009 0.000 0.284 28 T C 1.719 176.480 174.700 0.100 0.000 0.998 28 T CA -0.774 61.415 62.100 0.148 0.000 0.935 28 T CB 1.037 69.839 68.868 -0.110 0.000 1.167 28 T HN 0.341 nan 8.240 nan 0.000 0.545 29 Q N -0.124 119.603 119.800 -0.122 0.000 2.368 29 Q HA -0.141 4.204 4.340 0.009 0.000 0.210 29 Q C 1.487 177.414 176.000 -0.123 0.000 0.982 29 Q CA 1.410 57.084 55.803 -0.216 0.000 0.884 29 Q CB -0.821 27.676 28.738 -0.402 0.000 0.933 29 Q HN 0.691 nan 8.270 nan 0.000 0.460 30 F N 2.096 121.987 119.950 -0.099 0.000 2.307 30 F HA -0.087 4.443 4.527 0.005 0.000 0.301 30 F C 1.046 176.676 175.800 -0.284 0.000 1.076 30 F CA 0.810 58.736 58.000 -0.123 0.000 1.383 30 F CB -0.344 38.615 39.000 -0.067 0.000 1.055 30 F HN 0.209 nan 8.300 nan 0.000 0.526 31 N N -1.217 117.339 118.700 -0.240 0.000 2.238 31 N HA 0.024 4.769 4.740 0.009 0.000 0.222 31 N C 1.446 176.637 175.510 -0.532 0.000 1.133 31 N CA 0.579 53.089 53.050 -0.901 0.000 0.854 31 N CB -0.111 37.971 38.487 -0.675 0.000 1.041 31 N HN 0.144 nan 8.380 nan 0.000 0.510 32 S N -1.183 114.403 115.700 -0.191 0.000 2.503 32 S HA 0.285 4.760 4.470 0.009 0.000 0.217 32 S C 1.059 175.667 174.600 0.012 0.000 0.999 32 S CA -0.465 57.723 58.200 -0.020 0.000 0.914 32 S CB 0.116 63.317 63.200 0.001 0.000 0.782 32 S HN 0.225 nan 8.310 nan 0.000 0.520 33 A N 2.418 125.253 122.820 0.025 0.000 2.511 33 A HA 0.447 4.772 4.320 0.009 0.000 0.242 33 A C 0.237 177.879 177.584 0.097 0.000 1.069 33 A CA -0.450 51.627 52.037 0.067 0.000 0.763 33 A CB -0.377 18.685 19.000 0.103 0.000 1.001 33 A HN 0.518 nan 8.150 nan 0.000 0.498 34 L N 2.881 124.131 121.223 0.046 0.000 2.653 34 L HA -0.116 4.229 4.340 0.009 0.000 0.288 34 L C 0.891 177.813 176.870 0.086 0.000 1.243 34 L CA 1.507 56.380 54.840 0.054 0.000 0.906 34 L CB -0.522 41.555 42.059 0.030 0.000 1.154 34 L HN 0.894 nan 8.230 nan 0.000 0.498 35 N N 1.836 120.589 118.700 0.089 0.000 2.753 35 N HA -0.340 4.405 4.740 0.009 0.000 0.251 35 N C -0.307 175.256 175.510 0.088 0.000 1.097 35 N CA 1.109 54.203 53.050 0.074 0.000 0.786 35 N CB -1.797 36.718 38.487 0.046 0.000 1.137 35 N HN 0.677 nan 8.380 nan 0.000 0.566 36 Y N 1.991 122.304 120.300 0.022 0.000 2.717 36 Y HA 0.109 4.661 4.550 0.003 0.000 0.330 36 Y C 0.465 176.376 175.900 0.017 0.000 1.217 36 Y CA 0.667 58.781 58.100 0.023 0.000 1.506 36 Y CB 0.465 38.946 38.460 0.036 0.000 1.268 36 Y HN -0.048 nan 8.280 nan 0.000 0.561 37 K N 5.308 125.341 120.400 -0.611 0.000 2.426 37 K HA 0.324 4.649 4.320 0.009 0.000 0.251 37 K C -0.998 175.184 176.600 -0.698 0.000 0.941 37 K CA -1.138 54.861 56.287 -0.480 0.000 0.808 37 K CB 1.588 33.958 32.500 -0.216 0.000 1.265 37 K HN 0.824 nan 8.250 nan 0.000 0.432 38 N N 0.067 118.519 118.700 -0.414 0.000 3.294 38 N HA 0.140 4.886 4.740 0.009 0.000 0.355 38 N C -0.894 174.541 175.510 -0.125 0.000 1.497 38 N CA -0.795 52.090 53.050 -0.275 0.000 0.707 38 N CB 0.006 38.419 38.487 -0.123 0.000 1.732 38 N HN 0.305 nan 8.380 nan 0.000 0.640 39 N N -0.742 117.918 118.700 -0.065 0.000 2.399 39 N HA 0.201 4.946 4.740 0.009 0.000 0.259 39 N C 0.712 176.207 175.510 -0.026 0.000 1.160 39 N CA 0.111 53.137 53.050 -0.040 0.000 0.946 39 N CB 0.291 38.765 38.487 -0.022 0.000 1.156 39 N HN 0.724 nan 8.380 nan 0.000 0.489 40 G N 1.550 110.333 108.800 -0.028 0.000 2.744 40 G HA2 -0.171 3.794 3.960 0.009 0.000 0.211 40 G HA3 -0.171 3.794 3.960 0.009 0.000 0.211 40 G C 1.224 176.119 174.900 -0.009 0.000 1.143 40 G CA 1.041 46.131 45.100 -0.017 0.000 0.788 40 G HN 0.647 nan 8.290 nan 0.000 0.534 41 T N -3.179 111.369 114.554 -0.009 0.000 3.060 41 T HA 0.178 4.533 4.350 0.009 0.000 0.249 41 T C 0.566 175.266 174.700 -0.000 0.000 1.079 41 T CA -0.311 61.786 62.100 -0.004 0.000 1.013 41 T CB 0.231 69.096 68.868 -0.006 0.000 0.975 41 T HN 0.056 nan 8.240 nan 0.000 0.518 42 N N 1.483 120.183 118.700 0.000 0.000 2.399 42 N HA 0.259 5.005 4.740 0.009 0.000 0.284 42 N C 0.956 176.472 175.510 0.010 0.000 1.025 42 N CA -0.047 53.006 53.050 0.006 0.000 0.885 42 N CB 2.281 40.771 38.487 0.005 0.000 1.339 42 N HN 0.239 nan 8.380 nan 0.000 0.487 43 T N 0.498 115.061 114.554 0.015 0.000 3.035 43 T HA -0.073 4.282 4.350 0.009 0.000 0.268 43 T C 1.875 176.593 174.700 0.029 0.000 1.109 43 T CA 0.796 62.909 62.100 0.022 0.000 1.119 43 T CB -0.416 68.469 68.868 0.028 0.000 0.900 43 T HN 0.639 nan 8.240 nan 0.000 0.503 44 I N 1.046 121.633 120.570 0.029 0.000 2.676 44 I HA 0.005 4.180 4.170 0.009 0.000 0.259 44 I C 1.666 177.808 176.117 0.041 0.000 1.194 44 I CA 1.376 62.699 61.300 0.038 0.000 1.473 44 I CB -0.482 37.537 38.000 0.032 0.000 1.096 44 I HN 0.087 nan 8.210 nan 0.000 0.443 45 D N 1.142 121.562 120.400 0.033 0.000 2.349 45 D HA 0.222 4.867 4.640 0.009 0.000 0.224 45 D C 1.220 177.536 176.300 0.025 0.000 1.029 45 D CA 0.776 54.802 54.000 0.045 0.000 0.879 45 D CB -0.100 40.731 40.800 0.053 0.000 0.906 45 D HN 0.574 nan 8.370 nan 0.000 0.528 46 G N 0.687 109.471 108.800 -0.026 0.000 2.512 46 G HA2 -0.193 3.772 3.960 0.009 0.000 0.240 46 G HA3 -0.193 3.772 3.960 0.009 0.000 0.240 46 G C -0.151 174.616 174.900 -0.221 0.000 1.246 46 G CA 0.163 45.146 45.100 -0.196 0.000 0.919 46 G HN 0.900 nan 8.290 nan 0.000 0.577 47 S N -0.253 115.181 115.700 -0.442 0.000 2.585 47 S HA 0.615 5.090 4.470 0.009 0.000 0.277 47 S C 0.117 174.729 174.600 0.021 0.000 1.241 47 S CA 0.071 58.127 58.200 -0.239 0.000 1.041 47 S CB 1.895 64.894 63.200 -0.336 0.000 0.987 47 S HN 0.675 nan 8.310 nan 0.000 0.512 48 E N 1.347 121.617 120.200 0.116 0.000 2.261 48 E HA 0.505 4.860 4.350 0.009 0.000 0.308 48 E C -0.110 176.603 176.600 0.188 0.000 1.400 48 E CA -0.290 56.289 56.400 0.298 0.000 1.542 48 E CB -0.119 29.701 29.700 0.200 0.000 1.369 48 E HN 0.769 nan 8.360 nan 0.000 0.493 49 A N 1.234 124.097 122.820 0.071 0.000 2.549 49 A HA 0.177 4.503 4.320 0.009 0.000 0.297 49 A C -2.076 175.526 177.584 0.029 0.000 0.983 49 A CA -1.068 50.993 52.037 0.041 0.000 0.654 49 A CB 0.123 19.144 19.000 0.034 0.000 1.319 49 A HN 0.384 nan 8.150 nan 0.000 0.428 50 W N 1.971 123.230 121.300 -0.069 0.000 2.303 50 W HA 0.557 5.225 4.660 0.013 0.000 0.318 50 W C -0.641 175.881 176.519 0.006 0.000 1.362 50 W CA -0.307 57.009 57.345 -0.048 0.000 1.234 50 W CB 0.681 30.096 29.460 -0.076 0.000 1.248 50 W HN 0.774 nan 8.180 nan 0.000 0.546 51 C N 6.154 125.017 119.300 -0.728 0.000 2.482 51 C HA 0.562 5.027 4.460 0.009 0.000 0.317 51 C C 0.613 175.165 174.990 -0.729 0.000 1.197 51 C CA -0.857 57.727 59.018 -0.723 0.000 1.432 51 C CB 0.493 28.067 27.740 -0.276 0.000 2.062 51 C HN 0.745 nan 8.230 nan 0.000 0.471 52 S N 1.361 116.594 115.700 -0.778 0.000 2.600 52 S HA 0.241 4.716 4.470 0.009 0.000 0.265 52 S C 0.952 175.550 174.600 -0.004 0.000 1.325 52 S CA 0.263 58.248 58.200 -0.359 0.000 1.002 52 S CB 1.107 64.033 63.200 -0.457 0.000 0.921 52 S HN 0.842 nan 8.310 nan 0.000 0.554 53 S N 0.428 116.139 115.700 0.019 0.000 2.475 53 S HA 0.301 4.776 4.470 0.009 0.000 0.224 53 S C 0.482 175.083 174.600 0.002 0.000 1.042 53 S CA -0.331 57.912 58.200 0.073 0.000 0.935 53 S CB -0.508 62.680 63.200 -0.020 0.000 0.801 53 S HN 0.657 nan 8.310 nan 0.000 0.509 54 I N 2.194 122.711 120.570 -0.088 0.000 2.359 54 I HA 0.351 4.526 4.170 0.009 0.000 0.294 54 I C -1.061 174.898 176.117 -0.262 0.000 0.987 54 I CA -0.680 60.547 61.300 -0.122 0.000 1.225 54 I CB 1.979 39.924 38.000 -0.092 0.000 1.366 54 I HN -0.106 nan 8.210 nan 0.000 0.466 55 V N 5.952 125.707 119.914 -0.265 0.000 2.275 55 V HA 0.343 4.468 4.120 0.009 0.000 0.272 55 V C -0.590 175.376 176.094 -0.212 0.000 1.028 55 V CA -0.251 61.782 62.300 -0.445 0.000 0.810 55 V CB 0.479 32.039 31.823 -0.439 0.000 1.043 55 V HN 0.890 nan 8.190 nan 0.000 0.453 56 D N 2.280 122.532 120.400 -0.246 0.000 2.838 56 D HA 0.171 4.816 4.640 0.009 0.000 0.334 56 D C 0.560 176.916 176.300 0.093 0.000 1.315 56 D CA 0.132 54.160 54.000 0.046 0.000 0.917 56 D CB 1.363 42.190 40.800 0.045 0.000 1.435 56 D HN 0.256 nan 8.370 nan 0.000 0.517 57 T N -2.655 112.043 114.554 0.239 0.000 3.235 57 T HA 0.203 4.558 4.350 0.009 0.000 0.251 57 T C 0.121 174.945 174.700 0.207 0.000 1.060 57 T CA -0.255 62.013 62.100 0.280 0.000 0.949 57 T CB -0.660 68.363 68.868 0.258 0.000 1.020 57 T HN 0.344 nan 8.240 nan 0.000 0.564 58 N N 1.211 119.994 118.700 0.140 0.000 2.214 58 N HA 0.126 4.872 4.740 0.009 0.000 0.214 58 N C -0.051 175.555 175.510 0.161 0.000 1.132 58 N CA -0.099 53.053 53.050 0.170 0.000 0.856 58 N CB 0.498 39.053 38.487 0.114 0.000 1.020 58 N HN 0.458 nan 8.380 nan 0.000 0.509 59 Q N 0.725 120.569 119.800 0.074 0.000 2.212 59 Q HA 0.378 4.723 4.340 0.009 0.000 0.238 59 Q C -0.423 175.589 176.000 0.020 0.000 0.955 59 Q CA -0.419 55.353 55.803 -0.052 0.000 0.906 59 Q CB 1.206 29.904 28.738 -0.067 0.000 1.215 59 Q HN 0.286 nan 8.270 nan 0.000 0.478 60 Y N -2.254 118.027 120.300 -0.030 0.000 2.662 60 Y HA 0.639 5.196 4.550 0.010 0.000 0.334 60 Y C -1.615 174.032 175.900 -0.422 0.000 1.185 60 Y CA -1.218 56.695 58.100 -0.312 0.000 1.074 60 Y CB 0.897 38.848 38.460 -0.848 0.000 1.330 60 Y HN 0.555 nan 8.280 nan 0.000 0.458 61 I N 2.763 123.179 120.570 -0.257 0.000 2.465 61 I HA 0.753 4.928 4.170 0.009 0.000 0.291 61 I C -1.553 174.519 176.117 -0.076 0.000 1.014 61 I CA -1.123 59.919 61.300 -0.429 0.000 1.093 61 I CB 1.519 39.090 38.000 -0.716 0.000 1.267 61 I HN 0.616 nan 8.210 nan 0.000 0.431 62 V N 7.054 126.941 119.914 -0.045 0.000 2.459 62 V HA 0.692 4.817 4.120 0.009 0.000 0.295 62 V C 0.238 176.331 176.094 -0.002 0.000 1.029 62 V CA -0.589 61.725 62.300 0.023 0.000 0.874 62 V CB 1.316 33.164 31.823 0.042 0.000 0.985 62 V HN 0.808 nan 8.190 nan 0.000 0.438 63 A N 3.437 126.255 122.820 -0.004 0.000 2.271 63 A HA 0.825 5.151 4.320 0.009 0.000 0.317 63 A C 0.309 177.895 177.584 0.002 0.000 1.245 63 A CA -0.143 51.883 52.037 -0.018 0.000 0.857 63 A CB 0.887 19.850 19.000 -0.061 0.000 1.175 63 A HN 1.104 nan 8.150 nan 0.000 0.512 64 G N 0.689 109.533 108.800 0.073 0.000 2.478 64 G HA2 0.509 4.474 3.960 0.009 0.000 0.317 64 G HA3 0.509 4.474 3.960 0.009 0.000 0.317 64 G C -0.787 174.170 174.900 0.096 0.000 1.259 64 G CA -0.297 44.861 45.100 0.096 0.000 0.933 64 G HN 0.795 nan 8.290 nan 0.000 0.478 65 C N 1.820 121.169 119.300 0.082 0.000 2.351 65 C HA 0.381 4.847 4.460 0.009 0.000 0.326 65 C C 1.448 176.464 174.990 0.043 0.000 1.272 65 C CA -0.504 58.553 59.018 0.064 0.000 1.650 65 C CB 1.432 29.209 27.740 0.063 0.000 2.257 65 C HN 0.944 nan 8.230 nan 0.000 0.505 66 E N 0.810 121.029 120.200 0.031 0.000 2.208 66 E HA -0.039 4.316 4.350 0.009 0.000 0.193 66 E C 0.149 176.755 176.600 0.010 0.000 0.988 66 E CA 0.903 57.314 56.400 0.018 0.000 0.828 66 E CB 0.229 29.936 29.700 0.012 0.000 0.763 66 E HN 0.505 nan 8.360 nan 0.000 0.478 67 V N 3.263 123.181 119.914 0.005 0.000 2.394 67 V HA 0.176 4.301 4.120 0.009 0.000 0.282 67 V C -2.267 173.821 176.094 -0.010 0.000 1.031 67 V CA -2.101 60.196 62.300 -0.005 0.000 0.881 67 V CB 1.178 32.994 31.823 -0.012 0.000 0.982 67 V HN -0.030 nan 8.190 nan 0.000 0.451 68 P HA 0.249 nan 4.420 nan 0.000 0.268 68 P C -0.600 176.673 177.300 -0.045 0.000 1.205 68 P CA -0.091 63.005 63.100 -0.006 0.000 0.771 68 P CB 0.501 32.198 31.700 -0.004 0.000 0.858 69 R N 1.127 121.587 120.500 -0.066 0.000 2.854 69 R HA 0.517 4.863 4.340 0.009 0.000 0.271 69 R C -0.525 175.665 176.300 -0.182 0.000 0.994 69 R CA -0.616 55.346 56.100 -0.230 0.000 0.945 69 R CB 0.766 30.707 30.300 -0.599 0.000 1.194 69 R HN 0.262 nan 8.270 nan 0.000 0.476 70 T N 2.706 117.144 114.554 -0.194 0.000 2.762 70 T HA 0.372 4.727 4.350 0.009 0.000 0.303 70 T C -0.268 174.360 174.700 -0.119 0.000 0.977 70 T CA -0.247 61.803 62.100 -0.083 0.000 0.961 70 T CB -0.269 68.579 68.868 -0.033 0.000 0.944 70 T HN 0.165 nan 8.240 nan 0.000 0.481 71 F N 4.163 124.095 119.950 -0.031 0.000 2.471 71 F HA 0.211 4.743 4.527 0.008 0.000 0.365 71 F C 1.547 177.486 175.800 0.231 0.000 1.095 71 F CA -0.707 57.342 58.000 0.081 0.000 1.174 71 F CB 0.727 39.710 39.000 -0.028 0.000 1.105 71 F HN 0.422 nan 8.300 nan 0.000 0.535 72 M N 2.154 121.975 119.600 0.368 0.000 2.447 72 M HA 0.096 4.581 4.480 0.009 0.000 0.266 72 M C 0.364 176.718 176.300 0.091 0.000 1.120 72 M CA 0.625 56.097 55.300 0.286 0.000 1.166 72 M CB -0.333 32.386 32.600 0.198 0.000 1.349 72 M HN 0.561 nan 8.290 nan 0.000 0.463 73 C N 0.065 119.350 119.300 -0.024 0.000 3.171 73 C HA 0.692 5.157 4.460 0.009 0.000 0.336 73 C C -1.209 173.736 174.990 -0.075 0.000 1.198 73 C CA -0.896 57.769 59.018 -0.589 0.000 1.319 73 C CB 1.212 28.157 27.740 -1.325 0.000 1.682 73 C HN 0.186 nan 8.230 nan 0.000 0.497 74 V N 5.122 124.865 119.914 -0.285 0.000 2.495 74 V HA 0.888 5.013 4.120 0.009 0.000 0.298 74 V C 0.158 176.196 176.094 -0.092 0.000 1.031 74 V CA 0.389 62.636 62.300 -0.089 0.000 0.871 74 V CB 1.547 33.390 31.823 0.032 0.000 0.988 74 V HN 1.516 nan 8.190 nan 0.000 0.432 75 A N 6.678 129.463 122.820 -0.058 0.000 2.318 75 A HA 0.833 5.158 4.320 0.009 0.000 0.324 75 A C -1.093 176.439 177.584 -0.087 0.000 1.170 75 A CA -0.540 51.500 52.037 0.005 0.000 0.810 75 A CB 1.299 20.398 19.000 0.165 0.000 1.198 75 A HN 0.990 nan 8.150 nan 0.000 0.484 76 L N 1.346 122.548 121.223 -0.036 0.000 2.330 76 L HA 0.714 5.059 4.340 0.009 0.000 0.271 76 L C -0.155 176.722 176.870 0.011 0.000 1.013 76 L CA -0.020 54.788 54.840 -0.054 0.000 0.816 76 L CB 1.833 43.857 42.059 -0.058 0.000 1.287 76 L HN 0.851 nan 8.230 nan 0.000 0.435 77 Q N 1.372 121.186 119.800 0.024 0.000 2.391 77 Q HA 0.581 4.926 4.340 0.009 0.000 0.279 77 Q C -0.722 175.329 176.000 0.086 0.000 1.028 77 Q CA -0.535 55.293 55.803 0.040 0.000 0.836 77 Q CB 1.871 30.631 28.738 0.038 0.000 1.414 77 Q HN 0.874 nan 8.270 nan 0.000 0.397 78 G N 1.432 110.291 108.800 0.098 0.000 2.553 78 G HA2 0.251 4.216 3.960 0.009 0.000 0.278 78 G HA3 0.251 4.216 3.960 0.009 0.000 0.278 78 G C -0.748 174.254 174.900 0.171 0.000 1.349 78 G CA -0.503 44.724 45.100 0.210 0.000 1.037 78 G HN 0.645 nan 8.290 nan 0.000 0.508 79 R N -0.567 120.056 120.500 0.205 0.000 2.389 79 R HA 0.329 4.674 4.340 0.009 0.000 0.295 79 R C 1.473 177.854 176.300 0.134 0.000 1.075 79 R CA 0.353 56.536 56.100 0.139 0.000 1.005 79 R CB 0.658 31.016 30.300 0.097 0.000 0.987 79 R HN 0.485 nan 8.270 nan 0.000 0.452 80 G N 2.620 111.485 108.800 0.108 0.000 2.448 80 G HA2 -0.208 3.757 3.960 0.009 0.000 0.218 80 G HA3 -0.208 3.757 3.960 0.009 0.000 0.218 80 G C 0.589 175.530 174.900 0.068 0.000 1.135 80 G CA 0.709 45.858 45.100 0.083 0.000 0.784 80 G HN 0.863 nan 8.290 nan 0.000 0.543 81 D N -0.591 119.847 120.400 0.062 0.000 2.433 81 D HA 0.443 5.088 4.640 0.009 0.000 0.211 81 D C 0.711 177.035 176.300 0.040 0.000 1.114 81 D CA 0.471 54.495 54.000 0.040 0.000 0.837 81 D CB 0.574 41.388 40.800 0.023 0.000 0.984 81 D HN 0.271 nan 8.370 nan 0.000 0.505 82 A N 0.158 123.012 122.820 0.057 0.000 2.609 82 A HA 0.428 4.753 4.320 0.009 0.000 0.291 82 A C -1.446 176.201 177.584 0.106 0.000 1.096 82 A CA -0.725 51.341 52.037 0.047 0.000 0.684 82 A CB 1.321 20.313 19.000 -0.012 0.000 1.282 82 A HN -0.117 nan 8.150 nan 0.000 0.412 83 D N 1.918 122.369 120.400 0.085 0.000 2.688 83 D HA 0.309 4.954 4.640 0.009 0.000 0.228 83 D C -0.405 175.774 176.300 -0.202 0.000 1.116 83 D CA 0.901 54.972 54.000 0.118 0.000 1.023 83 D CB 0.006 40.845 40.800 0.065 0.000 1.100 83 D HN 0.424 nan 8.370 nan 0.000 0.487 84 Q N 0.915 120.692 119.800 -0.038 0.000 2.347 84 Q HA 0.635 4.980 4.340 0.009 0.000 0.271 84 Q C -1.052 175.015 176.000 0.111 0.000 1.064 84 Q CA -1.102 54.605 55.803 -0.160 0.000 0.800 84 Q CB 2.439 31.134 28.738 -0.072 0.000 1.304 84 Q HN 0.379 nan 8.270 nan 0.000 0.438 85 W N -0.546 120.806 121.300 0.087 0.000 3.057 85 W HA 0.592 5.250 4.660 -0.005 0.000 0.328 85 W C -2.280 174.328 176.519 0.148 0.000 1.232 85 W CA -0.888 56.511 57.345 0.089 0.000 1.187 85 W CB 0.070 29.575 29.460 0.075 0.000 1.417 85 W HN 0.253 nan 8.180 nan 0.000 0.569 86 V N 2.626 122.802 119.914 0.437 0.000 2.350 86 V HA 0.310 4.435 4.120 0.009 0.000 0.276 86 V C 0.964 177.321 176.094 0.437 0.000 1.028 86 V CA 0.283 62.816 62.300 0.387 0.000 0.860 86 V CB 1.079 33.079 31.823 0.296 0.000 0.990 86 V HN 0.814 nan 8.190 nan 0.000 0.453 87 T N 0.223 115.014 114.554 0.395 0.000 3.044 87 T HA 0.127 4.482 4.350 0.009 0.000 0.255 87 T C 0.701 175.549 174.700 0.246 0.000 1.073 87 T CA 0.585 62.880 62.100 0.326 0.000 1.125 87 T CB 0.197 69.217 68.868 0.254 0.000 0.908 87 T HN 0.763 nan 8.240 nan 0.000 0.480 88 S N 0.265 116.122 115.700 0.263 0.000 2.596 88 S HA 0.711 5.186 4.470 0.009 0.000 0.270 88 S C -1.591 173.209 174.600 0.335 0.000 1.155 88 S CA -1.146 57.170 58.200 0.193 0.000 0.827 88 S CB 1.799 65.038 63.200 0.065 0.000 1.130 88 S HN 0.726 nan 8.310 nan 0.000 0.467 89 Y N -1.036 119.363 120.300 0.165 0.000 2.656 89 Y HA 0.772 5.327 4.550 0.010 0.000 0.334 89 Y C -1.177 174.848 175.900 0.209 0.000 1.179 89 Y CA -1.246 56.980 58.100 0.211 0.000 1.050 89 Y CB 0.713 39.310 38.460 0.228 0.000 1.308 89 Y HN 1.007 nan 8.280 nan 0.000 0.456 90 K N 2.072 122.704 120.400 0.388 0.000 2.166 90 K HA 0.773 5.099 4.320 0.009 0.000 0.245 90 K C -1.378 175.530 176.600 0.514 0.000 0.967 90 K CA -0.772 55.714 56.287 0.332 0.000 0.863 90 K CB 2.158 34.783 32.500 0.209 0.000 1.107 90 K HN 0.656 nan 8.250 nan 0.000 0.436 91 I N 2.364 123.229 120.570 0.492 0.000 2.378 91 I HA 0.358 4.533 4.170 0.009 0.000 0.291 91 I C -0.207 176.167 176.117 0.427 0.000 0.992 91 I CA -0.687 60.926 61.300 0.521 0.000 1.154 91 I CB 1.546 39.875 38.000 0.548 0.000 1.315 91 I HN 0.713 nan 8.210 nan 0.000 0.448 92 R N 5.856 126.601 120.500 0.409 0.000 2.803 92 R HA 0.727 5.072 4.340 0.009 0.000 0.276 92 R C -1.475 175.115 176.300 0.482 0.000 0.978 92 R CA -0.798 55.524 56.100 0.369 0.000 0.939 92 R CB 2.722 33.170 30.300 0.247 0.000 1.179 92 R HN 0.583 nan 8.270 nan 0.000 0.472 93 Y N -2.582 117.830 120.300 0.186 0.000 2.638 93 Y HA 0.680 5.235 4.550 0.008 0.000 0.335 93 Y C -1.184 174.252 175.900 -0.773 0.000 1.155 93 Y CA -1.044 56.852 58.100 -0.339 0.000 1.046 93 Y CB 1.947 40.206 38.460 -0.336 0.000 1.303 93 Y HN 0.500 nan 8.280 nan 0.000 0.460 94 S N 1.622 116.730 115.700 -0.986 0.000 2.548 94 S HA 0.486 4.962 4.470 0.009 0.000 0.276 94 S C -0.779 173.606 174.600 -0.358 0.000 1.129 94 S CA -0.597 57.065 58.200 -0.896 0.000 0.931 94 S CB 1.658 63.796 63.200 -1.770 0.000 1.068 94 S HN 0.916 nan 8.310 nan 0.000 0.480 95 L N 3.803 124.956 121.223 -0.116 0.000 2.200 95 L HA 0.352 4.698 4.340 0.009 0.000 0.200 95 L C 1.762 178.597 176.870 -0.059 0.000 1.072 95 L CA 2.017 56.831 54.840 -0.045 0.000 0.787 95 L CB -0.426 41.645 42.059 0.019 0.000 0.957 95 L HN 0.859 nan 8.230 nan 0.000 0.459 96 D N -1.978 118.392 120.400 -0.050 0.000 2.340 96 D HA -0.058 4.587 4.640 0.009 0.000 0.220 96 D C 0.452 176.725 176.300 -0.045 0.000 1.039 96 D CA 0.393 54.374 54.000 -0.032 0.000 0.866 96 D CB -0.674 40.127 40.800 0.002 0.000 0.913 96 D HN 0.545 nan 8.370 nan 0.000 0.523 97 N N -1.547 117.086 118.700 -0.111 0.000 2.782 97 N HA -0.173 4.572 4.740 0.009 0.000 0.251 97 N C 0.243 175.783 175.510 0.050 0.000 1.101 97 N CA 0.605 53.633 53.050 -0.036 0.000 0.764 97 N CB -1.093 37.407 38.487 0.021 0.000 1.122 97 N HN 0.176 nan 8.380 nan 0.000 0.561 98 V N -2.061 117.859 119.914 0.009 0.000 2.950 98 V HA 0.183 4.309 4.120 0.009 0.000 0.231 98 V C 0.787 176.904 176.094 0.039 0.000 1.205 98 V CA 0.789 63.113 62.300 0.040 0.000 1.239 98 V CB 0.894 32.727 31.823 0.016 0.000 1.050 98 V HN 0.152 nan 8.190 nan 0.000 0.498 99 S N -0.140 115.526 115.700 -0.056 0.000 2.462 99 S HA 0.517 4.992 4.470 0.009 0.000 0.294 99 S C -1.397 172.953 174.600 -0.417 0.000 1.144 99 S CA -0.422 57.656 58.200 -0.202 0.000 1.088 99 S CB 0.987 64.037 63.200 -0.249 0.000 1.009 99 S HN 0.348 nan 8.310 nan 0.000 0.484 100 W N 2.250 123.186 121.300 -0.607 0.000 2.570 100 W HA 0.690 5.355 4.660 0.008 0.000 0.337 100 W C -0.710 175.195 176.519 -1.022 0.000 1.067 100 W CA -0.593 56.393 57.345 -0.599 0.000 1.229 100 W CB 0.772 30.019 29.460 -0.355 0.000 1.355 100 W HN 0.508 nan 8.180 nan 0.000 0.555 101 F N 0.654 120.406 119.950 -0.329 0.000 2.611 101 F HA 0.462 4.994 4.527 0.008 0.000 0.324 101 F C 0.009 175.563 175.800 -0.411 0.000 1.061 101 F CA -1.316 56.408 58.000 -0.459 0.000 0.954 101 F CB 1.645 40.187 39.000 -0.763 0.000 1.301 101 F HN 0.100 nan 8.300 nan 0.000 0.482 102 E N 0.537 120.750 120.200 0.021 0.000 2.187 102 E HA 0.158 4.513 4.350 0.009 0.000 0.268 102 E C -1.610 175.168 176.600 0.296 0.000 0.896 102 E CA -0.937 55.541 56.400 0.129 0.000 0.766 102 E CB 2.382 32.130 29.700 0.080 0.000 1.142 102 E HN 0.601 nan 8.360 nan 0.000 0.408 103 Y N 2.926 123.409 120.300 0.304 0.000 2.620 103 Y HA -0.091 4.464 4.550 0.009 0.000 0.330 103 Y C 0.644 176.663 175.900 0.198 0.000 1.186 103 Y CA 0.372 58.652 58.100 0.300 0.000 1.467 103 Y CB 0.289 38.932 38.460 0.305 0.000 1.262 103 Y HN 0.662 nan 8.280 nan 0.000 0.550 104 R N 3.322 123.654 120.500 -0.280 0.000 3.641 104 R HA -0.357 3.988 4.340 0.009 0.000 0.286 104 R C 0.267 176.518 176.300 -0.082 0.000 1.153 104 R CA 0.864 56.792 56.100 -0.286 0.000 0.775 104 R CB -2.100 27.920 30.300 -0.468 0.000 1.215 104 R HN 0.910 nan 8.270 nan 0.000 0.474 105 N N -0.965 117.738 118.700 0.004 0.000 2.693 105 N HA -0.230 4.515 4.740 0.009 0.000 0.249 105 N C 0.744 176.269 175.510 0.026 0.000 1.119 105 N CA 2.547 55.614 53.050 0.029 0.000 0.717 105 N CB -1.043 37.451 38.487 0.013 0.000 1.071 105 N HN 0.927 nan 8.380 nan 0.000 0.555 106 G N -3.097 105.730 108.800 0.046 0.000 2.175 106 G HA2 -0.032 3.933 3.960 0.009 0.000 0.244 106 G HA3 -0.032 3.933 3.960 0.009 0.000 0.244 106 G C 0.366 175.287 174.900 0.035 0.000 0.982 106 G CA 0.681 45.811 45.100 0.049 0.000 0.641 106 G HN 1.301 nan 8.290 nan 0.000 0.527 107 A N 0.206 123.027 122.820 0.001 0.000 2.466 107 A HA 0.748 5.074 4.320 0.009 0.000 0.238 107 A C 1.183 178.760 177.584 -0.013 0.000 1.074 107 A CA 1.066 53.093 52.037 -0.017 0.000 0.774 107 A CB 0.238 19.207 19.000 -0.051 0.000 1.015 107 A HN 2.145 nan 8.150 nan 0.000 0.498 108 A N 1.110 123.915 122.820 -0.025 0.000 2.462 108 A HA 0.504 4.829 4.320 0.009 0.000 0.243 108 A C 0.094 177.588 177.584 -0.150 0.000 1.076 108 A CA -0.108 51.893 52.037 -0.060 0.000 0.773 108 A CB -0.030 18.950 19.000 -0.033 0.000 1.010 108 A HN 1.092 nan 8.150 nan 0.000 0.493 109 V N 1.669 121.380 119.914 -0.338 0.000 2.667 109 V HA 0.348 4.473 4.120 0.009 0.000 0.308 109 V C 0.561 176.355 176.094 -0.500 0.000 1.048 109 V CA -0.550 61.435 62.300 -0.526 0.000 0.928 109 V CB 1.962 33.254 31.823 -0.886 0.000 1.004 109 V HN 0.943 nan 8.190 nan 0.000 0.444 110 T N 3.842 118.234 114.554 -0.269 0.000 2.799 110 T HA 0.372 4.727 4.350 0.009 0.000 0.296 110 T C 0.719 175.442 174.700 0.038 0.000 0.947 110 T CA 0.497 62.554 62.100 -0.072 0.000 1.141 110 T CB 0.926 69.802 68.868 0.012 0.000 0.891 110 T HN 0.964 nan 8.240 nan 0.000 0.533 111 G N 2.119 111.016 108.800 0.162 0.000 2.829 111 G HA2 0.595 4.560 3.960 0.009 0.000 0.173 111 G HA3 0.595 4.560 3.960 0.009 0.000 0.173 111 G C 0.220 175.238 174.900 0.197 0.000 1.476 111 G CA -0.218 45.080 45.100 0.330 0.000 1.072 111 G HN 0.795 nan 8.290 nan 0.000 0.577 112 V N -3.209 116.815 119.914 0.183 0.000 3.193 112 V HA 0.797 4.922 4.120 0.009 0.000 0.320 112 V C 0.706 176.753 176.094 -0.078 0.000 1.112 112 V CA 0.406 62.721 62.300 0.026 0.000 1.026 112 V CB 1.494 33.296 31.823 -0.035 0.000 1.128 112 V HN 1.015 nan 8.190 nan 0.000 0.452 113 T N -2.258 112.078 114.554 -0.363 0.000 3.144 113 T HA 0.390 4.746 4.350 0.009 0.000 0.290 113 T C -0.116 173.899 174.700 -1.142 0.000 0.966 113 T CA 0.473 62.307 62.100 -0.442 0.000 0.907 113 T CB -0.573 68.203 68.868 -0.154 0.000 1.152 113 T HN 1.160 nan 8.240 nan 0.000 0.532 114 D N -0.302 119.127 120.400 -1.617 0.000 2.779 114 D HA 0.321 4.966 4.640 0.009 0.000 0.331 114 D C 0.794 176.508 176.300 -0.976 0.000 1.331 114 D CA -0.944 52.102 54.000 -1.590 0.000 0.866 114 D CB 0.764 41.179 40.800 -0.642 0.000 1.409 114 D HN -0.124 nan 8.370 nan 0.000 0.486 115 R N -0.816 119.452 120.500 -0.387 0.000 2.066 115 R HA 0.097 4.442 4.340 0.009 0.000 0.232 115 R C 0.837 177.120 176.300 -0.030 0.000 1.131 115 R CA 1.182 57.281 56.100 -0.003 0.000 0.955 115 R CB -0.191 30.158 30.300 0.081 0.000 0.851 115 R HN 0.433 nan 8.270 nan 0.000 0.432 116 N N -0.790 117.863 118.700 -0.078 0.000 2.257 116 N HA 0.023 4.768 4.740 0.009 0.000 0.200 116 N C -0.357 175.125 175.510 -0.046 0.000 1.163 116 N CA 0.313 53.341 53.050 -0.036 0.000 0.891 116 N CB 1.015 39.489 38.487 -0.021 0.000 1.067 116 N HN -0.026 nan 8.380 nan 0.000 0.497 117 T N 2.131 116.632 114.554 -0.088 0.000 2.738 117 T HA 0.224 4.579 4.350 0.009 0.000 0.293 117 T C 0.576 175.248 174.700 -0.046 0.000 0.913 117 T CA -0.173 61.887 62.100 -0.067 0.000 1.103 117 T CB 1.267 70.082 68.868 -0.087 0.000 0.880 117 T HN -0.221 nan 8.240 nan 0.000 0.526 118 V N 4.784 124.690 119.914 -0.013 0.000 2.655 118 V HA 0.106 4.231 4.120 0.009 0.000 0.300 118 V C 0.452 176.556 176.094 0.016 0.000 1.044 118 V CA -0.272 62.034 62.300 0.010 0.000 1.095 118 V CB 0.883 32.723 31.823 0.029 0.000 0.952 118 V HN 0.616 nan 8.190 nan 0.000 0.485 119 V N 5.384 125.319 119.914 0.035 0.000 2.350 119 V HA 0.358 4.484 4.120 0.009 0.000 0.285 119 V C 0.024 176.165 176.094 0.078 0.000 1.014 119 V CA -0.893 61.443 62.300 0.061 0.000 0.831 119 V CB 1.412 33.285 31.823 0.083 0.000 1.000 119 V HN 0.849 nan 8.190 nan 0.000 0.433 120 N N 2.636 121.372 118.700 0.060 0.000 2.488 120 N HA 0.270 5.015 4.740 0.009 0.000 0.274 120 N C -0.577 174.982 175.510 0.082 0.000 1.111 120 N CA -0.199 52.858 53.050 0.012 0.000 0.974 120 N CB 0.872 39.350 38.487 -0.016 0.000 1.089 120 N HN 0.759 nan 8.380 nan 0.000 0.465 121 H N 1.669 120.668 119.070 -0.118 0.000 2.638 121 H HA 0.349 4.911 4.556 0.008 0.000 0.317 121 H C -1.078 174.006 175.328 -0.407 0.000 1.006 121 H CA -0.565 55.401 56.048 -0.135 0.000 1.222 121 H CB 0.039 29.743 29.762 -0.096 0.000 1.419 121 H HN 0.309 nan 8.280 nan 0.000 0.489 122 F N 5.485 125.058 119.950 -0.629 0.000 2.424 122 F HA 0.204 4.736 4.527 0.009 0.000 0.356 122 F C -0.082 175.343 175.800 -0.626 0.000 1.110 122 F CA -0.270 57.422 58.000 -0.513 0.000 1.161 122 F CB 0.185 39.028 39.000 -0.263 0.000 1.115 122 F HN 0.484 nan 8.300 nan 0.000 0.507 123 F N 3.326 123.231 119.950 -0.075 0.000 2.572 123 F HA -0.011 4.521 4.527 0.009 0.000 0.370 123 F C 1.603 177.496 175.800 0.154 0.000 1.103 123 F CA -0.192 57.795 58.000 -0.020 0.000 1.286 123 F CB 0.248 39.164 39.000 -0.141 0.000 1.105 123 F HN 0.523 nan 8.300 nan 0.000 0.583 124 D N 0.912 121.646 120.400 0.556 0.000 2.154 124 D HA -0.156 4.490 4.640 0.009 0.000 0.190 124 D C 0.626 177.079 176.300 0.256 0.000 1.003 124 D CA 1.630 55.840 54.000 0.350 0.000 0.849 124 D CB -0.229 40.771 40.800 0.333 0.000 0.942 124 D HN 0.405 nan 8.370 nan 0.000 0.446 125 T N 1.217 115.943 114.554 0.287 0.000 2.841 125 T HA 0.414 4.769 4.350 0.009 0.000 0.283 125 T C -2.585 172.218 174.700 0.172 0.000 1.000 125 T CA -1.455 60.753 62.100 0.180 0.000 0.977 125 T CB 2.404 71.345 68.868 0.121 0.000 0.979 125 T HN -0.224 nan 8.240 nan 0.000 0.446 126 P HA 0.140 nan 4.420 nan 0.000 0.265 126 P C -0.674 176.610 177.300 -0.028 0.000 1.187 126 P CA -0.012 63.163 63.100 0.125 0.000 0.766 126 P CB 0.328 32.096 31.700 0.114 0.000 0.820 127 I N 2.855 123.331 120.570 -0.158 0.000 2.321 127 I HA 0.286 4.461 4.170 0.009 0.000 0.291 127 I C 0.843 176.856 176.117 -0.172 0.000 0.998 127 I CA -0.813 60.247 61.300 -0.400 0.000 1.227 127 I CB 1.205 38.640 38.000 -0.942 0.000 1.368 127 I HN 0.158 nan 8.210 nan 0.000 0.466 128 R N 5.715 126.118 120.500 -0.161 0.000 2.210 128 R HA 0.704 5.049 4.340 0.009 0.000 0.338 128 R C -1.023 175.258 176.300 -0.032 0.000 1.062 128 R CA -0.023 56.050 56.100 -0.046 0.000 0.902 128 R CB 0.589 30.866 30.300 -0.039 0.000 1.050 128 R HN 0.774 nan 8.270 nan 0.000 0.461 129 A N 3.741 126.610 122.820 0.082 0.000 2.610 129 A HA 0.468 4.793 4.320 0.009 0.000 0.291 129 A C -0.216 177.452 177.584 0.140 0.000 1.086 129 A CA -0.774 51.297 52.037 0.055 0.000 0.677 129 A CB 1.457 20.379 19.000 -0.129 0.000 1.278 129 A HN 0.751 nan 8.150 nan 0.000 0.414 130 R N -0.090 120.420 120.500 0.017 0.000 2.074 130 R HA 0.269 4.614 4.340 0.009 0.000 0.218 130 R C 0.041 176.346 176.300 0.008 0.000 1.137 130 R CA 1.075 57.193 56.100 0.029 0.000 0.998 130 R CB 0.124 30.414 30.300 -0.017 0.000 0.895 130 R HN 0.636 nan 8.270 nan 0.000 0.442 131 S N 0.086 115.698 115.700 -0.146 0.000 2.568 131 S HA 0.552 5.027 4.470 0.009 0.000 0.302 131 S C -0.863 173.551 174.600 -0.310 0.000 1.082 131 S CA -0.635 57.483 58.200 -0.137 0.000 1.009 131 S CB 2.380 65.604 63.200 0.039 0.000 1.069 131 S HN 0.174 nan 8.310 nan 0.000 0.500 132 I N 1.112 121.537 120.570 -0.241 0.000 2.827 132 I HA 0.746 4.921 4.170 0.009 0.000 0.298 132 I C -1.604 174.503 176.117 -0.016 0.000 1.235 132 I CA -0.553 60.570 61.300 -0.296 0.000 1.021 132 I CB 1.693 39.080 38.000 -1.020 0.000 1.259 132 I HN 0.778 nan 8.210 nan 0.000 0.427 133 A N 7.324 130.286 122.820 0.236 0.000 2.422 133 A HA 0.763 5.088 4.320 0.009 0.000 0.302 133 A C -1.352 176.479 177.584 0.411 0.000 1.041 133 A CA -0.481 51.725 52.037 0.282 0.000 0.708 133 A CB 1.283 20.426 19.000 0.239 0.000 1.257 133 A HN 0.589 nan 8.150 nan 0.000 0.414 134 I N 2.904 123.670 120.570 0.326 0.000 2.315 134 I HA 0.275 4.450 4.170 0.009 0.000 0.291 134 I C -0.361 175.908 176.117 0.253 0.000 1.006 134 I CA -0.144 61.348 61.300 0.320 0.000 1.265 134 I CB 0.867 38.943 38.000 0.126 0.000 1.387 134 I HN 0.596 nan 8.210 nan 0.000 0.475 135 H N 6.855 126.126 119.070 0.336 0.000 2.697 135 H HA 0.283 4.845 4.556 0.010 0.000 0.270 135 H C -2.409 173.127 175.328 0.345 0.000 1.188 135 H CA -1.847 54.394 56.048 0.321 0.000 1.322 135 H CB 1.140 31.059 29.762 0.262 0.000 1.405 135 H HN 0.225 nan 8.280 nan 0.000 0.502 136 P HA -0.023 nan 4.420 nan 0.000 0.264 136 P C 0.621 178.190 177.300 0.449 0.000 1.193 136 P CA 0.325 63.663 63.100 0.396 0.000 0.763 136 P CB 1.152 32.999 31.700 0.245 0.000 0.810 137 L N 1.270 122.763 121.223 0.451 0.000 2.547 137 L HA 0.195 4.540 4.340 0.009 0.000 0.218 137 L C 0.943 177.963 176.870 0.251 0.000 1.048 137 L CA 0.651 55.703 54.840 0.353 0.000 0.859 137 L CB 0.070 42.258 42.059 0.214 0.000 1.128 137 L HN 0.424 nan 8.230 nan 0.000 0.483 138 T N -2.574 112.113 114.554 0.220 0.000 2.900 138 T HA 0.532 4.887 4.350 0.009 0.000 0.303 138 T C -1.543 173.246 174.700 0.148 0.000 1.142 138 T CA -0.641 61.371 62.100 -0.147 0.000 1.007 138 T CB 2.106 70.886 68.868 -0.145 0.000 1.156 138 T HN 0.231 nan 8.240 nan 0.000 0.490 139 W N 0.572 121.873 121.300 0.002 0.000 3.074 139 W HA 0.746 5.410 4.660 0.006 0.000 0.332 139 W C -1.471 174.958 176.519 -0.149 0.000 1.253 139 W CA -1.056 56.259 57.345 -0.050 0.000 1.180 139 W CB 1.009 30.412 29.460 -0.095 0.000 1.445 139 W HN 0.795 nan 8.180 nan 0.000 0.573 140 N N 0.726 119.351 118.700 -0.125 0.000 2.469 140 N HA 0.490 5.235 4.740 0.009 0.000 0.253 140 N C 0.730 176.042 175.510 -0.330 0.000 0.970 140 N CA 0.925 53.721 53.050 -0.423 0.000 0.940 140 N CB 1.396 39.206 38.487 -1.128 0.000 1.128 140 N HN 1.161 nan 8.380 nan 0.000 0.503 141 G N 2.155 110.891 108.800 -0.107 0.000 3.757 141 G HA2 -0.287 3.678 3.960 0.009 0.000 0.215 141 G HA3 -0.287 3.678 3.960 0.009 0.000 0.215 141 G C -0.126 174.833 174.900 0.098 0.000 1.411 141 G CA 0.622 45.683 45.100 -0.066 0.000 0.896 141 G HN 0.863 nan 8.290 nan 0.000 0.581 142 H N -0.980 118.042 119.070 -0.080 0.000 3.003 142 H HA 0.625 5.191 4.556 0.017 0.000 0.327 142 H C -0.800 174.297 175.328 -0.385 0.000 1.353 142 H CA -0.737 55.155 56.048 -0.261 0.000 1.142 142 H CB 0.937 30.513 29.762 -0.310 0.000 1.864 142 H HN 0.314 nan 8.280 nan 0.000 0.529 143 I N 3.128 123.159 120.570 -0.899 0.000 2.311 143 I HA 0.243 4.418 4.170 0.009 0.000 0.297 143 I C -0.577 175.251 176.117 -0.482 0.000 1.131 143 I CA 0.423 61.300 61.300 -0.706 0.000 1.289 143 I CB 0.060 37.469 38.000 -0.984 0.000 1.446 143 I HN 0.324 nan 8.210 nan 0.000 0.524 144 S N 7.296 122.851 115.700 -0.241 0.000 2.619 144 S HA 0.789 5.264 4.470 0.009 0.000 0.280 144 S C -0.715 173.866 174.600 -0.031 0.000 1.150 144 S CA -0.705 57.385 58.200 -0.184 0.000 0.978 144 S CB 2.063 65.215 63.200 -0.080 0.000 1.041 144 S HN 0.443 nan 8.310 nan 0.000 0.485 145 L N 0.187 121.418 121.223 0.013 0.000 2.540 145 L HA 0.812 5.157 4.340 0.009 0.000 0.256 145 L C -1.042 175.908 176.870 0.133 0.000 1.001 145 L CA -0.973 53.934 54.840 0.111 0.000 0.843 145 L CB 1.443 43.581 42.059 0.132 0.000 1.436 145 L HN 0.503 nan 8.230 nan 0.000 0.410 146 R N 0.333 120.891 120.500 0.098 0.000 2.803 146 R HA 0.953 5.298 4.340 0.009 0.000 0.276 146 R C -1.100 175.208 176.300 0.013 0.000 0.978 146 R CA -0.348 55.796 56.100 0.074 0.000 0.939 146 R CB 2.009 32.364 30.300 0.091 0.000 1.179 146 R HN 1.085 nan 8.270 nan 0.000 0.472 147 C N -0.749 118.532 119.300 -0.032 0.000 3.321 147 C HA 0.803 5.268 4.460 0.009 0.000 0.329 147 C C -1.327 173.553 174.990 -0.184 0.000 1.394 147 C CA -0.844 58.087 59.018 -0.145 0.000 1.291 147 C CB 1.703 29.293 27.740 -0.249 0.000 1.606 147 C HN 0.896 nan 8.230 nan 0.000 0.463 148 E N -0.293 119.719 120.200 -0.313 0.000 2.390 148 E HA 0.785 5.140 4.350 0.009 0.000 0.277 148 E C -2.000 174.259 176.600 -0.568 0.000 0.939 148 E CA -0.375 55.799 56.400 -0.376 0.000 0.769 148 E CB 1.462 30.924 29.700 -0.398 0.000 1.251 148 E HN 0.582 nan 8.360 nan 0.000 0.450 149 F N 2.184 122.037 119.950 -0.163 0.000 2.480 149 F HA 0.529 5.063 4.527 0.010 0.000 0.329 149 F C -0.677 174.998 175.800 -0.208 0.000 1.091 149 F CA -0.612 57.407 58.000 0.031 0.000 0.972 149 F CB 1.319 40.511 39.000 0.321 0.000 1.150 149 F HN 0.328 nan 8.300 nan 0.000 0.467 150 Y N 0.589 121.026 120.300 0.227 0.000 2.328 150 Y HA 0.503 5.058 4.550 0.008 0.000 0.336 150 Y C 0.235 176.146 175.900 0.017 0.000 0.960 150 Y CA -1.091 57.046 58.100 0.062 0.000 1.134 150 Y CB 1.867 40.308 38.460 -0.033 0.000 1.166 150 Y HN 0.583 nan 8.280 nan 0.000 0.464 151 T N -0.071 114.503 114.554 0.033 0.000 2.912 151 T HA 0.405 4.760 4.350 0.009 0.000 0.288 151 T C -0.377 174.299 174.700 -0.040 0.000 1.030 151 T CA -1.229 60.797 62.100 -0.123 0.000 1.020 151 T CB 1.493 70.121 68.868 -0.400 0.000 1.056 151 T HN 0.372 nan 8.240 nan 0.000 0.480 152 Q N 1.624 121.395 119.800 -0.048 0.000 2.386 152 Q HA 0.222 4.567 4.340 0.009 0.000 0.282 152 Q C -2.230 173.745 176.000 -0.042 0.000 1.050 152 Q CA -1.224 54.567 55.803 -0.020 0.000 0.918 152 Q CB -0.105 28.622 28.738 -0.019 0.000 1.266 152 Q HN 0.514 nan 8.270 nan 0.000 0.423 153 P HA -0.032 nan 4.420 nan 0.000 0.267 153 P C -0.512 176.768 177.300 -0.035 0.000 1.200 153 P CA -0.034 63.051 63.100 -0.024 0.000 0.772 153 P CB 0.428 32.123 31.700 -0.008 0.000 0.855 154 V N -0.079 119.813 119.914 -0.037 0.000 2.834 154 V HA 0.544 4.670 4.120 0.009 0.000 0.313 154 V C -0.405 175.676 176.094 -0.022 0.000 1.060 154 V CA -0.675 61.604 62.300 -0.035 0.000 0.989 154 V CB 1.556 33.353 31.823 -0.042 0.000 1.041 154 V HN 0.308 nan 8.190 nan 0.000 0.459 155 Q N 1.565 121.354 119.800 -0.018 0.000 2.342 155 Q HA 0.583 4.929 4.340 0.009 0.000 0.267 155 Q C -0.844 175.152 176.000 -0.008 0.000 1.038 155 Q CA -0.248 55.548 55.803 -0.013 0.000 0.832 155 Q CB 2.105 30.835 28.738 -0.014 0.000 1.323 155 Q HN 0.932 nan 8.270 nan 0.000 0.448 156 S N 1.035 116.734 115.700 -0.002 0.000 2.519 156 S HA 0.605 5.080 4.470 0.009 0.000 0.309 156 S C -0.709 173.899 174.600 0.013 0.000 1.100 156 S CA -0.362 57.842 58.200 0.007 0.000 1.059 156 S CB 0.686 63.894 63.200 0.012 0.000 1.008 156 S HN 0.595 nan 8.310 nan 0.000 0.478 157 S N 3.189 118.901 115.700 0.020 0.000 2.568 157 S HA 0.855 5.331 4.470 0.009 0.000 0.302 157 S C -0.925 173.718 174.600 0.071 0.000 1.082 157 S CA -0.676 57.540 58.200 0.028 0.000 1.009 157 S CB 1.539 64.745 63.200 0.009 0.000 1.069 157 S HN 0.529 nan 8.310 nan 0.000 0.500 158 V N 1.901 121.887 119.914 0.120 0.000 2.588 158 V HA 0.638 4.763 4.120 0.009 0.000 0.304 158 V C -0.366 175.903 176.094 0.290 0.000 1.042 158 V CA -0.407 62.031 62.300 0.230 0.000 0.877 158 V CB 1.879 33.912 31.823 0.350 0.000 0.996 158 V HN 1.087 nan 8.190 nan 0.000 0.425 159 T N 4.743 119.446 114.554 0.249 0.000 2.863 159 T HA 0.569 4.924 4.350 0.009 0.000 0.285 159 T C -0.830 173.979 174.700 0.183 0.000 1.009 159 T CA -0.603 61.619 62.100 0.202 0.000 0.989 159 T CB 1.684 70.610 68.868 0.097 0.000 1.004 159 T HN 0.677 nan 8.240 nan 0.000 0.455 160 Q N 1.592 121.488 119.800 0.160 0.000 2.340 160 Q HA 0.623 4.969 4.340 0.009 0.000 0.268 160 Q C -1.157 174.875 176.000 0.054 0.000 1.031 160 Q CA -0.869 54.952 55.803 0.031 0.000 0.804 160 Q CB 2.731 31.343 28.738 -0.210 0.000 1.286 160 Q HN 0.363 nan 8.270 nan 0.000 0.448 161 V N 1.398 121.280 119.914 -0.053 0.000 2.472 161 V HA 0.729 4.854 4.120 0.009 0.000 0.290 161 V C 0.273 176.114 176.094 -0.422 0.000 1.037 161 V CA -0.421 61.748 62.300 -0.218 0.000 0.908 161 V CB 1.626 33.378 31.823 -0.118 0.000 0.985 161 V HN 0.871 nan 8.190 nan 0.000 0.454 162 G N 2.755 110.939 108.800 -1.027 0.000 2.542 162 G HA2 0.738 4.703 3.960 0.009 0.000 0.311 162 G HA3 0.738 4.703 3.960 0.009 0.000 0.311 162 G C -0.871 173.772 174.900 -0.428 0.000 1.298 162 G CA -0.369 44.275 45.100 -0.762 0.000 0.973 162 G HN 1.042 nan 8.290 nan 0.000 0.487 163 A N 1.798 124.542 122.820 -0.126 0.000 2.324 163 A HA 0.731 5.056 4.320 0.009 0.000 0.330 163 A C -0.007 177.619 177.584 0.069 0.000 1.165 163 A CA -0.348 51.678 52.037 -0.020 0.000 0.813 163 A CB 0.638 19.629 19.000 -0.015 0.000 1.197 163 A HN 0.882 nan 8.150 nan 0.000 0.484 164 D N 0.172 120.639 120.400 0.112 0.000 2.809 164 D HA -0.117 4.528 4.640 0.009 0.000 0.234 164 D C -0.186 176.242 176.300 0.213 0.000 1.111 164 D CA 0.655 54.734 54.000 0.131 0.000 0.726 164 D CB -1.572 39.261 40.800 0.054 0.000 1.089 164 D HN 0.388 nan 8.370 nan 0.000 0.436 165 I N 0.694 121.445 120.570 0.302 0.000 2.598 165 I HA 0.144 4.319 4.170 0.009 0.000 0.284 165 I C 0.598 177.042 176.117 0.545 0.000 1.140 165 I CA 0.060 61.588 61.300 0.380 0.000 1.420 165 I CB -0.560 37.661 38.000 0.368 0.000 1.387 165 I HN 0.021 nan 8.210 nan 0.000 0.553 166 Y N 5.100 125.543 120.300 0.238 0.000 2.499 166 Y HA 0.265 4.820 4.550 0.009 0.000 0.347 166 Y C 1.405 177.243 175.900 -0.104 0.000 0.987 166 Y CA -1.024 57.096 58.100 0.034 0.000 1.044 166 Y CB 1.933 40.402 38.460 0.015 0.000 1.245 166 Y HN 0.713 nan 8.280 nan 0.000 0.461 167 T N 0.520 114.500 114.554 -0.956 0.000 2.915 167 T HA 0.376 4.732 4.350 0.009 0.000 0.269 167 T C 0.856 175.140 174.700 -0.694 0.000 1.071 167 T CA 0.761 62.382 62.100 -0.798 0.000 1.132 167 T CB -0.797 67.562 68.868 -0.849 0.000 0.878 167 T HN 1.683 nan 8.240 nan 0.000 0.479 168 G N 1.239 109.326 108.800 -1.189 0.000 2.690 168 G HA2 -0.009 3.957 3.960 0.009 0.000 0.686 168 G HA3 -0.009 3.957 3.960 0.009 0.000 0.686 168 G C -1.387 173.101 174.900 -0.686 0.000 1.277 168 G CA -0.620 44.078 45.100 -0.668 0.000 0.799 168 G HN 0.390 nan 8.290 nan 0.000 0.613 169 D N 0.622 120.863 120.400 -0.265 0.000 2.382 169 D HA 0.375 5.020 4.640 0.009 0.000 0.245 169 D C 1.249 177.138 176.300 -0.685 0.000 1.120 169 D CA 0.671 54.441 54.000 -0.384 0.000 0.890 169 D CB 0.666 41.457 40.800 -0.014 0.000 1.201 169 D HN 0.886 nan 8.370 nan 0.000 0.433 170 N N 0.324 118.179 118.700 -1.408 0.000 2.714 170 N HA -0.204 4.542 4.740 0.009 0.000 0.253 170 N C -0.283 174.960 175.510 -0.445 0.000 1.024 170 N CA 0.439 52.944 53.050 -0.908 0.000 0.726 170 N CB -1.321 36.887 38.487 -0.464 0.000 0.908 170 N HN 0.573 nan 8.380 nan 0.000 0.542 171 C N -1.789 117.252 119.300 -0.432 0.000 2.560 171 C HA 0.759 5.224 4.460 0.009 0.000 0.334 171 C C 2.379 177.268 174.990 -0.168 0.000 1.404 171 C CA -0.092 58.758 59.018 -0.280 0.000 2.410 171 C CB 0.167 27.719 27.740 -0.314 0.000 2.268 171 C HN 0.602 nan 8.230 nan 0.000 0.673 172 A N 0.226 122.981 122.820 -0.107 0.000 2.125 172 A HA 0.010 4.336 4.320 0.009 0.000 0.219 172 A C 1.959 179.528 177.584 -0.026 0.000 1.156 172 A CA 1.369 53.374 52.037 -0.052 0.000 0.671 172 A CB -0.796 18.190 19.000 -0.023 0.000 0.794 172 A HN 0.886 nan 8.150 nan 0.000 0.459 173 L N -0.736 120.468 121.223 -0.032 0.000 2.551 173 L HA -0.031 4.314 4.340 0.009 0.000 0.228 173 L C 1.696 178.557 176.870 -0.015 0.000 1.153 173 L CA 0.594 55.434 54.840 -0.000 0.000 0.851 173 L CB -0.488 41.578 42.059 0.011 0.000 0.959 173 L HN 0.297 nan 8.230 nan 0.000 0.451 174 N N -0.523 118.153 118.700 -0.040 0.000 2.322 174 N HA -0.005 4.740 4.740 0.009 0.000 0.194 174 N C 0.063 175.569 175.510 -0.008 0.000 1.126 174 N CA 0.180 53.217 53.050 -0.022 0.000 0.845 174 N CB 0.401 38.864 38.487 -0.040 0.000 0.976 174 N HN 0.093 nan 8.380 nan 0.000 0.475 175 T N -1.941 112.609 114.554 -0.007 0.000 2.868 175 T HA 0.602 4.958 4.350 0.009 0.000 0.306 175 T C -0.344 174.361 174.700 0.008 0.000 1.224 175 T CA 0.170 62.270 62.100 -0.000 0.000 1.012 175 T CB 0.936 69.801 68.868 -0.005 0.000 1.221 175 T HN 0.309 nan 8.240 nan 0.000 0.499 176 G N 1.840 110.646 108.800 0.010 0.000 2.728 176 G HA2 0.260 4.225 3.960 0.009 0.000 0.294 176 G HA3 0.260 4.225 3.960 0.009 0.000 0.294 176 G C -0.270 174.644 174.900 0.023 0.000 1.342 176 G CA 0.215 45.325 45.100 0.018 0.000 0.866 176 G HN 2.025 nan 8.290 nan 0.000 0.534 177 S N -1.286 114.434 115.700 0.033 0.000 2.671 177 S HA 1.055 5.531 4.470 0.009 0.000 0.277 177 S C 0.765 175.404 174.600 0.066 0.000 1.165 177 S CA 0.586 58.811 58.200 0.043 0.000 0.822 177 S CB 1.478 64.697 63.200 0.031 0.000 1.150 177 S HN 3.210 nan 8.310 nan 0.000 0.479 178 G N 0.883 109.737 108.800 0.089 0.000 2.725 178 G HA2 -0.104 3.861 3.960 0.009 0.000 0.220 178 G HA3 -0.104 3.861 3.960 0.009 0.000 0.220 178 G C -1.045 173.962 174.900 0.178 0.000 1.357 178 G CA -0.505 44.670 45.100 0.125 0.000 0.866 178 G HN 0.954 nan 8.290 nan 0.000 0.548 179 K N 0.712 121.223 120.400 0.185 0.000 2.436 179 K HA 0.374 4.699 4.320 0.009 0.000 0.282 179 K C 0.578 177.272 176.600 0.157 0.000 1.044 179 K CA 0.635 57.044 56.287 0.203 0.000 1.028 179 K CB 0.420 32.981 32.500 0.102 0.000 0.919 179 K HN 0.545 nan 8.250 nan 0.000 0.474 180 R N 2.045 122.666 120.500 0.202 0.000 2.651 180 R HA 0.194 4.539 4.340 0.009 0.000 0.278 180 R C -1.064 175.364 176.300 0.212 0.000 1.010 180 R CA -0.770 55.425 56.100 0.159 0.000 0.896 180 R CB 2.123 32.499 30.300 0.127 0.000 1.211 180 R HN 0.752 nan 8.270 nan 0.000 0.456 181 E N 0.900 121.199 120.200 0.165 0.000 2.393 181 E HA 0.598 4.953 4.350 0.009 0.000 0.273 181 E C -1.320 175.372 176.600 0.154 0.000 0.918 181 E CA -1.050 55.472 56.400 0.203 0.000 0.773 181 E CB 2.343 32.147 29.700 0.174 0.000 1.275 181 E HN 0.117 nan 8.360 nan 0.000 0.451 182 V N 1.810 121.845 119.914 0.202 0.000 2.483 182 V HA 0.310 4.435 4.120 0.009 0.000 0.297 182 V C -0.706 175.520 176.094 0.219 0.000 1.027 182 V CA -0.794 61.605 62.300 0.165 0.000 0.855 182 V CB 1.717 33.610 31.823 0.116 0.000 0.995 182 V HN 0.591 nan 8.190 nan 0.000 0.424 183 V N 5.731 125.722 119.914 0.129 0.000 2.398 183 V HA 0.531 4.656 4.120 0.009 0.000 0.286 183 V C -0.290 175.846 176.094 0.069 0.000 1.026 183 V CA -0.554 61.799 62.300 0.089 0.000 0.868 183 V CB 1.951 33.797 31.823 0.038 0.000 0.982 183 V HN 0.592 nan 8.190 nan 0.000 0.443 184 V N 7.340 127.288 119.914 0.057 0.000 2.376 184 V HA 0.382 4.508 4.120 0.009 0.000 0.287 184 V C -2.476 173.554 176.094 -0.107 0.000 1.015 184 V CA -1.904 60.411 62.300 0.025 0.000 0.834 184 V CB 1.884 33.791 31.823 0.140 0.000 1.001 184 V HN 0.728 nan 8.190 nan 0.000 0.428 185 P HA 0.312 nan 4.420 nan 0.000 0.275 185 P C -0.818 176.287 177.300 -0.325 0.000 1.227 185 P CA -0.058 62.903 63.100 -0.231 0.000 0.781 185 P CB 1.049 32.656 31.700 -0.155 0.000 0.906 186 V N 3.648 123.217 119.914 -0.575 0.000 2.588 186 V HA 0.414 4.539 4.120 0.009 0.000 0.304 186 V C -0.007 175.705 176.094 -0.638 0.000 1.042 186 V CA -0.578 61.321 62.300 -0.668 0.000 0.877 186 V CB 1.949 33.009 31.823 -1.271 0.000 0.996 186 V HN 0.421 nan 8.190 nan 0.000 0.425 187 K N 3.599 123.766 120.400 -0.387 0.000 2.323 187 K HA 0.596 4.921 4.320 0.009 0.000 0.259 187 K C -1.073 175.419 176.600 -0.180 0.000 0.947 187 K CA -0.597 55.499 56.287 -0.318 0.000 0.819 187 K CB 1.016 33.425 32.500 -0.152 0.000 1.109 187 K HN 0.405 nan 8.250 nan 0.000 0.429 188 F N 2.488 122.410 119.950 -0.048 0.000 2.506 188 F HA -0.005 4.527 4.527 0.009 0.000 0.351 188 F C 2.093 177.826 175.800 -0.112 0.000 1.136 188 F CA -0.058 57.897 58.000 -0.074 0.000 1.298 188 F CB 0.567 39.435 39.000 -0.221 0.000 1.145 188 F HN 0.693 nan 8.300 nan 0.000 0.593 189 Q N 1.810 121.660 119.800 0.083 0.000 2.096 189 Q HA -0.155 4.190 4.340 0.009 0.000 0.204 189 Q C -0.254 175.811 176.000 0.108 0.000 0.982 189 Q CA 1.564 57.410 55.803 0.071 0.000 0.850 189 Q CB 0.020 28.815 28.738 0.094 0.000 0.901 189 Q HN 0.574 nan 8.270 nan 0.000 0.422 190 F N -1.420 118.509 119.950 -0.036 0.000 2.603 190 F HA 0.526 5.059 4.527 0.009 0.000 0.317 190 F C -0.882 174.847 175.800 -0.118 0.000 1.066 190 F CA -1.581 56.373 58.000 -0.076 0.000 0.941 190 F CB 1.083 40.016 39.000 -0.112 0.000 1.291 190 F HN -0.195 nan 8.300 nan 0.000 0.472 191 E N 1.830 122.143 120.200 0.188 0.000 2.290 191 E HA 0.223 4.579 4.350 0.009 0.000 0.277 191 E C -1.185 175.535 176.600 0.200 0.000 1.035 191 E CA -0.490 56.003 56.400 0.156 0.000 0.873 191 E CB 0.500 30.307 29.700 0.179 0.000 1.029 191 E HN 0.518 nan 8.360 nan 0.000 0.419 192 F N 2.188 122.222 119.950 0.139 0.000 2.459 192 F HA 0.138 4.670 4.527 0.008 0.000 0.346 192 F C 1.373 177.248 175.800 0.124 0.000 1.128 192 F CA 0.301 58.373 58.000 0.120 0.000 1.268 192 F CB 0.897 39.880 39.000 -0.028 0.000 1.161 192 F HN 0.652 nan 8.300 nan 0.000 0.583 193 A N 1.063 124.084 122.820 0.336 0.000 2.014 193 A HA 0.079 4.404 4.320 0.009 0.000 0.218 193 A C 0.900 178.569 177.584 0.143 0.000 1.163 193 A CA 1.528 53.680 52.037 0.192 0.000 0.652 193 A CB -0.721 18.365 19.000 0.143 0.000 0.808 193 A HN 0.745 nan 8.150 nan 0.000 0.449 194 T N -4.350 110.283 114.554 0.132 0.000 2.865 194 T HA 0.536 4.891 4.350 0.009 0.000 0.294 194 T C -0.634 174.064 174.700 -0.003 0.000 1.119 194 T CA -0.807 61.325 62.100 0.053 0.000 1.007 194 T CB 0.814 69.690 68.868 0.013 0.000 1.225 194 T HN 0.252 nan 8.240 nan 0.000 0.515 195 L N 3.439 124.644 121.223 -0.030 0.000 2.477 195 L HA 0.397 4.742 4.340 0.009 0.000 0.272 195 L C -2.064 174.682 176.870 -0.207 0.000 1.157 195 L CA -1.075 53.726 54.840 -0.066 0.000 0.889 195 L CB -0.034 42.003 42.059 -0.038 0.000 1.158 195 L HN 0.536 nan 8.230 nan 0.000 0.473 196 P HA 0.237 nan 4.420 nan 0.000 0.278 196 P C -1.430 175.688 177.300 -0.303 0.000 1.258 196 P CA -0.650 62.127 63.100 -0.540 0.000 0.811 196 P CB 0.994 32.063 31.700 -1.052 0.000 1.063 197 K N 0.284 120.513 120.400 -0.284 0.000 2.110 197 K HA 0.544 4.869 4.320 0.009 0.000 0.263 197 K C -0.801 175.675 176.600 -0.208 0.000 0.975 197 K CA -0.920 55.247 56.287 -0.200 0.000 0.895 197 K CB 1.430 33.839 32.500 -0.151 0.000 1.060 197 K HN 0.174 nan 8.250 nan 0.000 0.448 198 V N 1.893 121.684 119.914 -0.204 0.000 2.483 198 V HA 0.428 4.553 4.120 0.009 0.000 0.297 198 V C -0.536 175.449 176.094 -0.183 0.000 1.027 198 V CA -1.021 61.139 62.300 -0.233 0.000 0.855 198 V CB 1.498 33.033 31.823 -0.479 0.000 0.995 198 V HN 0.911 nan 8.190 nan 0.000 0.424 199 A N 4.942 127.703 122.820 -0.098 0.000 2.310 199 A HA 0.917 5.242 4.320 0.009 0.000 0.299 199 A C -0.937 176.626 177.584 -0.035 0.000 1.147 199 A CA -0.409 51.588 52.037 -0.066 0.000 0.818 199 A CB 1.017 19.999 19.000 -0.029 0.000 1.096 199 A HN 1.015 nan 8.150 nan 0.000 0.495 200 L N 3.270 124.455 121.223 -0.064 0.000 2.611 200 L HA 0.497 4.842 4.340 0.009 0.000 0.263 200 L C -1.625 175.164 176.870 -0.136 0.000 0.969 200 L CA -0.143 54.670 54.840 -0.044 0.000 0.894 200 L CB 1.287 43.291 42.059 -0.093 0.000 1.229 200 L HN 0.726 nan 8.230 nan 0.000 0.416 201 N N 3.655 122.296 118.700 -0.099 0.000 2.357 201 N HA 0.496 5.241 4.740 0.009 0.000 0.284 201 N C -1.139 174.323 175.510 -0.081 0.000 1.236 201 N CA -0.384 52.565 53.050 -0.169 0.000 0.774 201 N CB 1.692 40.152 38.487 -0.045 0.000 1.534 201 N HN 0.332 nan 8.380 nan 0.000 0.478 202 F N 0.949 120.966 119.950 0.113 0.000 2.484 202 F HA 0.081 4.613 4.527 0.009 0.000 0.360 202 F C 1.682 177.546 175.800 0.107 0.000 1.101 202 F CA -0.043 58.037 58.000 0.133 0.000 1.251 202 F CB 0.771 39.837 39.000 0.111 0.000 1.132 202 F HN 0.525 nan 8.300 nan 0.000 0.570 203 D N 0.387 120.979 120.400 0.320 0.000 2.500 203 D HA 0.039 4.684 4.640 0.009 0.000 0.218 203 D C -0.085 176.307 176.300 0.154 0.000 1.140 203 D CA 0.103 54.220 54.000 0.194 0.000 0.830 203 D CB 0.377 41.260 40.800 0.137 0.000 1.055 203 D HN 0.581 nan 8.370 nan 0.000 0.512 204 Q N 0.166 120.078 119.800 0.186 0.000 2.295 204 Q HA 0.561 4.907 4.340 0.009 0.000 0.268 204 Q C -1.939 174.115 176.000 0.090 0.000 1.010 204 Q CA -0.573 55.296 55.803 0.110 0.000 0.856 204 Q CB 2.080 30.871 28.738 0.088 0.000 1.349 204 Q HN 0.074 nan 8.270 nan 0.000 0.412 205 I N 2.668 123.243 120.570 0.009 0.000 2.534 205 I HA 0.359 4.534 4.170 0.009 0.000 0.288 205 I C -1.340 174.755 176.117 -0.037 0.000 1.077 205 I CA -0.566 60.689 61.300 -0.076 0.000 1.051 205 I CB 2.128 40.007 38.000 -0.201 0.000 1.234 205 I HN 0.480 nan 8.210 nan 0.000 0.425 206 D N 6.805 127.199 120.400 -0.009 0.000 2.402 206 D HA 0.529 5.174 4.640 0.009 0.000 0.252 206 D C -1.304 175.004 176.300 0.014 0.000 1.294 206 D CA -0.129 53.877 54.000 0.009 0.000 0.948 206 D CB 1.472 42.327 40.800 0.092 0.000 1.202 206 D HN 0.670 nan 8.370 nan 0.000 0.561 207 C N 0.833 120.110 119.300 -0.038 0.000 3.239 207 C HA 0.839 5.304 4.460 0.009 0.000 0.317 207 C C -0.320 174.636 174.990 -0.057 0.000 1.310 207 C CA -0.698 58.295 59.018 -0.042 0.000 1.371 207 C CB 1.246 28.934 27.740 -0.088 0.000 1.714 207 C HN 0.438 nan 8.230 nan 0.000 0.473 208 T N 2.411 116.935 114.554 -0.050 0.000 2.795 208 T HA 0.560 4.915 4.350 0.009 0.000 0.282 208 T C -0.227 174.430 174.700 -0.072 0.000 0.980 208 T CA 0.017 62.085 62.100 -0.054 0.000 1.012 208 T CB 1.101 69.947 68.868 -0.037 0.000 0.936 208 T HN 0.959 nan 8.240 nan 0.000 0.457 209 D N 1.430 121.788 120.400 -0.070 0.000 2.360 209 D HA 0.410 5.055 4.640 0.009 0.000 0.242 209 D C -0.473 175.784 176.300 -0.073 0.000 1.184 209 D CA -0.799 53.154 54.000 -0.079 0.000 0.930 209 D CB 0.518 41.278 40.800 -0.067 0.000 1.161 209 D HN 0.603 nan 8.370 nan 0.000 0.447 210 A N 0.822 123.592 122.820 -0.083 0.000 2.363 210 A HA 0.549 4.874 4.320 0.009 0.000 0.296 210 A C 0.128 177.678 177.584 -0.056 0.000 1.237 210 A CA -0.639 51.356 52.037 -0.070 0.000 0.773 210 A CB 0.027 18.973 19.000 -0.090 0.000 1.153 210 A HN 0.724 nan 8.150 nan 0.000 0.473 211 T N 3.247 117.777 114.554 -0.039 0.000 3.720 211 T HA -0.196 4.159 4.350 0.009 0.000 0.381 211 T C 0.696 175.377 174.700 -0.031 0.000 0.763 211 T CA 1.227 63.309 62.100 -0.029 0.000 1.957 211 T CB -1.802 67.053 68.868 -0.022 0.000 1.767 211 T HN 1.183 nan 8.240 nan 0.000 0.743 212 N N -2.401 116.277 118.700 -0.036 0.000 2.900 212 N HA -0.179 4.567 4.740 0.009 0.000 0.240 212 N C 0.110 175.594 175.510 -0.044 0.000 0.953 212 N CA 1.742 54.770 53.050 -0.036 0.000 0.950 212 N CB -0.509 37.964 38.487 -0.024 0.000 1.102 212 N HN 0.765 nan 8.380 nan 0.000 0.593 213 Q N 0.920 120.685 119.800 -0.058 0.000 2.257 213 Q HA 0.433 4.779 4.340 0.009 0.000 0.255 213 Q C -0.761 175.171 176.000 -0.114 0.000 0.920 213 Q CA 0.098 55.856 55.803 -0.076 0.000 0.927 213 Q CB 1.125 29.814 28.738 -0.082 0.000 1.229 213 Q HN 0.086 nan 8.270 nan 0.000 0.433 214 T N 5.032 119.518 114.554 -0.114 0.000 2.767 214 T HA 0.561 4.916 4.350 0.009 0.000 0.288 214 T C -0.647 173.921 174.700 -0.220 0.000 0.963 214 T CA -0.501 61.509 62.100 -0.150 0.000 1.019 214 T CB 0.410 69.213 68.868 -0.109 0.000 0.923 214 T HN 0.446 nan 8.240 nan 0.000 0.468 215 R N 3.567 123.852 120.500 -0.359 0.000 2.507 215 R HA 0.599 4.944 4.340 0.009 0.000 0.298 215 R C -0.667 175.339 176.300 -0.490 0.000 1.087 215 R CA -0.563 55.136 56.100 -0.668 0.000 0.917 215 R CB 1.131 30.599 30.300 -1.387 0.000 1.173 215 R HN 0.676 nan 8.270 nan 0.000 0.472 216 I N -1.679 118.792 120.570 -0.165 0.000 2.894 216 I HA 0.927 5.102 4.170 0.009 0.000 0.302 216 I C -0.552 175.695 176.117 0.217 0.000 1.188 216 I CA -1.054 60.238 61.300 -0.013 0.000 1.014 216 I CB 2.812 40.687 38.000 -0.208 0.000 1.242 216 I HN 0.553 nan 8.210 nan 0.000 0.430 217 G N 2.369 111.162 108.800 -0.012 0.000 2.704 217 G HA2 0.641 4.606 3.960 0.009 0.000 0.293 217 G HA3 0.641 4.606 3.960 0.009 0.000 0.293 217 G C -2.189 172.423 174.900 -0.481 0.000 1.421 217 G CA -0.832 44.024 45.100 -0.406 0.000 0.870 217 G HN 0.775 nan 8.290 nan 0.000 0.492 218 V N -0.141 119.588 119.914 -0.307 0.000 2.851 218 V HA 0.855 4.981 4.120 0.009 0.000 0.307 218 V C -1.599 174.471 176.094 -0.039 0.000 1.129 218 V CA -0.547 61.641 62.300 -0.187 0.000 0.932 218 V CB 2.217 33.807 31.823 -0.387 0.000 1.024 218 V HN 1.112 nan 8.190 nan 0.000 0.426 219 Q N 6.782 126.608 119.800 0.042 0.000 2.352 219 Q HA 0.643 4.988 4.340 0.009 0.000 0.270 219 Q C -3.028 172.962 176.000 -0.016 0.000 1.006 219 Q CA -1.373 54.448 55.803 0.030 0.000 0.880 219 Q CB 3.469 32.279 28.738 0.119 0.000 1.392 219 Q HN 0.524 nan 8.270 nan 0.000 0.401 220 P HA 0.383 nan 4.420 nan 0.000 0.275 220 P C -1.301 175.990 177.300 -0.016 0.000 1.228 220 P CA -0.358 62.711 63.100 -0.053 0.000 0.786 220 P CB 0.907 32.378 31.700 -0.382 0.000 0.927 221 R N 2.031 122.564 120.500 0.056 0.000 2.725 221 R HA 0.383 4.728 4.340 0.009 0.000 0.277 221 R C -0.593 175.729 176.300 0.038 0.000 0.987 221 R CA -0.505 55.604 56.100 0.015 0.000 0.901 221 R CB 0.777 31.076 30.300 -0.002 0.000 1.207 221 R HN 0.368 nan 8.270 nan 0.000 0.463 222 N N 2.171 120.877 118.700 0.010 0.000 2.758 222 N HA -0.190 4.555 4.740 0.009 0.000 0.248 222 N C -0.782 174.752 175.510 0.040 0.000 1.076 222 N CA 0.953 54.011 53.050 0.013 0.000 0.696 222 N CB -1.304 37.184 38.487 0.001 0.000 0.979 222 N HN 0.548 nan 8.380 nan 0.000 0.550 223 I N 0.778 121.372 120.570 0.041 0.000 2.618 223 I HA 0.013 4.189 4.170 0.009 0.000 0.284 223 I C 1.506 177.670 176.117 0.078 0.000 1.146 223 I CA 0.520 61.864 61.300 0.074 0.000 1.425 223 I CB 0.575 38.578 38.000 0.005 0.000 1.383 223 I HN 0.265 nan 8.210 nan 0.000 0.562 224 T N -0.160 114.471 114.554 0.129 0.000 2.773 224 T HA 0.244 4.599 4.350 0.009 0.000 0.278 224 T C 1.089 175.954 174.700 0.275 0.000 1.011 224 T CA -0.043 62.139 62.100 0.137 0.000 1.014 224 T CB 1.392 70.312 68.868 0.087 0.000 1.293 224 T HN 0.648 nan 8.240 nan 0.000 0.554 225 T N -1.382 113.322 114.554 0.249 0.000 2.929 225 T HA -0.011 4.345 4.350 0.009 0.000 0.271 225 T C 1.421 176.437 174.700 0.526 0.000 1.085 225 T CA 0.962 63.289 62.100 0.377 0.000 1.125 225 T CB -0.442 68.582 68.868 0.259 0.000 0.874 225 T HN 0.681 nan 8.240 nan 0.000 0.494 226 K N 0.440 121.039 120.400 0.332 0.000 2.308 226 K HA 0.472 4.797 4.320 0.009 0.000 0.197 226 K C 1.201 177.740 176.600 -0.103 0.000 1.049 226 K CA 0.354 56.763 56.287 0.203 0.000 0.991 226 K CB 0.624 33.165 32.500 0.068 0.000 0.836 226 K HN 0.518 nan 8.250 nan 0.000 0.500 227 G N 0.383 108.957 108.800 -0.377 0.000 2.356 227 G HA2 0.358 4.323 3.960 0.009 0.000 0.281 227 G HA3 0.358 4.323 3.960 0.009 0.000 0.281 227 G C -1.847 172.805 174.900 -0.413 0.000 1.246 227 G CA -0.767 43.712 45.100 -1.034 0.000 0.889 227 G HN 0.118 nan 8.290 nan 0.000 0.486 228 F N -1.671 117.952 119.950 -0.545 0.000 2.773 228 F HA 0.731 5.263 4.527 0.009 0.000 0.314 228 F C -2.040 173.610 175.800 -0.250 0.000 1.160 228 F CA -1.374 56.439 58.000 -0.312 0.000 0.920 228 F CB 1.166 40.007 39.000 -0.265 0.000 1.323 228 F HN 0.328 nan 8.300 nan 0.000 0.457 229 D N 1.624 122.003 120.400 -0.035 0.000 2.274 229 D HA 0.226 4.871 4.640 0.009 0.000 0.239 229 D C -0.917 175.408 176.300 0.043 0.000 1.104 229 D CA -0.012 53.922 54.000 -0.110 0.000 0.840 229 D CB 1.660 42.437 40.800 -0.039 0.000 1.100 229 D HN 0.860 nan 8.370 nan 0.000 0.477 230 C N 4.163 123.387 119.300 -0.127 0.000 2.442 230 C HA 0.321 4.786 4.460 0.009 0.000 0.362 230 C C -0.047 174.860 174.990 -0.138 0.000 1.242 230 C CA -0.406 58.577 59.018 -0.058 0.000 1.741 230 C CB -1.190 26.449 27.740 -0.168 0.000 2.378 230 C HN 0.301 nan 8.230 nan 0.000 0.549 231 V N 8.356 128.214 119.914 -0.093 0.000 2.318 231 V HA 0.365 4.490 4.120 0.009 0.000 0.271 231 V C -0.120 176.010 176.094 0.061 0.000 1.030 231 V CA -0.173 62.146 62.300 0.031 0.000 0.844 231 V CB 0.149 32.027 31.823 0.091 0.000 1.015 231 V HN 0.720 nan 8.190 nan 0.000 0.460 232 F N 5.596 125.673 119.950 0.212 0.000 2.384 232 F HA 0.700 5.232 4.527 0.009 0.000 0.338 232 F C 0.112 176.081 175.800 0.282 0.000 1.103 232 F CA -0.336 57.779 58.000 0.192 0.000 1.157 232 F CB 1.024 40.097 39.000 0.121 0.000 1.167 232 F HN 0.612 nan 8.300 nan 0.000 0.529 233 Y N -0.754 119.771 120.300 0.376 0.000 2.638 233 Y HA 0.740 5.295 4.550 0.009 0.000 0.335 233 Y C -0.802 175.315 175.900 0.363 0.000 1.155 233 Y CA -1.167 57.116 58.100 0.304 0.000 1.046 233 Y CB 1.602 40.206 38.460 0.240 0.000 1.303 233 Y HN 0.607 nan 8.280 nan 0.000 0.460 234 T N 0.260 115.119 114.554 0.508 0.000 2.696 234 T HA 0.752 5.107 4.350 0.009 0.000 0.291 234 T C -2.128 172.952 174.700 0.632 0.000 1.095 234 T CA -0.321 62.037 62.100 0.430 0.000 1.026 234 T CB 1.106 70.019 68.868 0.076 0.000 1.390 234 T HN 1.103 nan 8.240 nan 0.000 0.513 235 W N 0.771 122.150 121.300 0.133 0.000 2.874 235 W HA 0.681 5.347 4.660 0.009 0.000 0.403 235 W C -0.112 176.447 176.519 0.068 0.000 1.144 235 W CA -0.327 57.080 57.345 0.104 0.000 1.175 235 W CB -0.137 29.393 29.460 0.116 0.000 1.483 235 W HN 0.940 nan 8.180 nan 0.000 0.591 236 N N -0.399 118.414 118.700 0.188 0.000 1.220 236 N HA -0.281 4.464 4.740 0.009 0.000 0.114 236 N C 0.675 176.186 175.510 0.001 0.000 0.835 236 N CA 1.912 54.992 53.050 0.049 0.000 0.863 236 N CB -0.927 37.520 38.487 -0.067 0.000 0.992 236 N HN 0.792 nan 8.380 nan 0.000 0.632 237 E N 0.962 121.137 120.200 -0.042 0.000 2.463 237 E HA 0.150 4.505 4.350 0.009 0.000 0.193 237 E C -0.350 176.216 176.600 -0.057 0.000 1.041 237 E CA 0.006 56.388 56.400 -0.031 0.000 0.879 237 E CB -0.556 29.128 29.700 -0.026 0.000 0.997 237 E HN 0.333 nan 8.360 nan 0.000 0.478 238 N N 2.018 120.654 118.700 -0.107 0.000 2.454 238 N HA -0.008 4.738 4.740 0.009 0.000 0.254 238 N C -0.132 175.338 175.510 -0.066 0.000 1.228 238 N CA 0.508 53.487 53.050 -0.119 0.000 0.900 238 N CB 0.578 38.938 38.487 -0.211 0.000 1.089 238 N HN -0.239 nan 8.380 nan 0.000 0.449 239 K N 1.584 121.952 120.400 -0.052 0.000 2.339 239 K HA 0.395 4.720 4.320 0.009 0.000 0.264 239 K C -1.157 175.431 176.600 -0.020 0.000 0.986 239 K CA -0.605 55.669 56.287 -0.023 0.000 0.866 239 K CB 1.612 34.108 32.500 -0.007 0.000 1.103 239 K HN 0.192 nan 8.250 nan 0.000 0.441 240 V N 4.526 124.431 119.914 -0.015 0.000 2.357 240 V HA 0.135 4.261 4.120 0.009 0.000 0.284 240 V C 0.865 176.967 176.094 0.014 0.000 1.018 240 V CA -0.661 61.633 62.300 -0.010 0.000 0.841 240 V CB 0.939 32.739 31.823 -0.037 0.000 0.991 240 V HN 0.757 nan 8.190 nan 0.000 0.437 241 Y N 4.547 124.800 120.300 -0.079 0.000 2.184 241 Y HA 0.062 4.617 4.550 0.009 0.000 0.290 241 Y C 1.248 177.079 175.900 -0.114 0.000 1.129 241 Y CA 1.302 59.357 58.100 -0.075 0.000 1.144 241 Y CB 0.581 39.011 38.460 -0.050 0.000 0.995 241 Y HN 0.731 nan 8.280 nan 0.000 0.513 242 S N -0.892 114.842 115.700 0.056 0.000 2.567 242 S HA 0.629 5.104 4.470 0.009 0.000 0.270 242 S C -1.632 172.915 174.600 -0.090 0.000 1.152 242 S CA -1.013 57.109 58.200 -0.130 0.000 0.835 242 S CB 1.715 64.941 63.200 0.043 0.000 1.115 242 S HN 0.118 nan 8.310 nan 0.000 0.459 243 L N 0.852 121.914 121.223 -0.268 0.000 2.445 243 L HA 0.706 5.051 4.340 0.009 0.000 0.262 243 L C -0.417 176.394 176.870 -0.099 0.000 0.974 243 L CA -0.682 54.087 54.840 -0.119 0.000 0.822 243 L CB 2.522 44.544 42.059 -0.063 0.000 1.339 243 L HN 0.832 nan 8.230 nan 0.000 0.409 244 R N 1.397 122.085 120.500 0.314 0.000 2.744 244 R HA 0.927 5.273 4.340 0.009 0.000 0.279 244 R C -1.565 175.062 176.300 0.545 0.000 0.977 244 R CA -0.443 55.928 56.100 0.452 0.000 0.906 244 R CB 2.397 32.896 30.300 0.332 0.000 1.197 244 R HN 0.783 nan 8.270 nan 0.000 0.463 245 A N 2.527 125.666 122.820 0.531 0.000 2.572 245 A HA 0.510 4.835 4.320 0.009 0.000 0.295 245 A C -1.752 175.993 177.584 0.269 0.000 1.072 245 A CA -0.872 51.381 52.037 0.360 0.000 0.691 245 A CB 1.764 20.922 19.000 0.262 0.000 1.291 245 A HN 0.673 nan 8.150 nan 0.000 0.404 246 D N 0.375 120.884 120.400 0.182 0.000 2.228 246 D HA 0.580 5.225 4.640 0.009 0.000 0.247 246 D C -0.997 175.405 176.300 0.170 0.000 0.995 246 D CA 0.415 54.492 54.000 0.130 0.000 0.903 246 D CB 1.557 42.390 40.800 0.054 0.000 1.205 246 D HN 0.546 nan 8.370 nan 0.000 0.459 247 Y N -1.167 119.215 120.300 0.135 0.000 2.524 247 Y HA 0.756 5.311 4.550 0.009 0.000 0.344 247 Y C -1.252 174.706 175.900 0.097 0.000 1.012 247 Y CA -1.235 56.938 58.100 0.123 0.000 1.068 247 Y CB 1.064 39.673 38.460 0.248 0.000 1.249 247 Y HN 0.083 nan 8.280 nan 0.000 0.468 248 I N 2.985 123.709 120.570 0.256 0.000 2.468 248 I HA 0.681 4.856 4.170 0.009 0.000 0.285 248 I C -0.756 175.470 176.117 0.182 0.000 1.039 248 I CA -0.823 60.568 61.300 0.152 0.000 1.074 248 I CB 1.893 39.922 38.000 0.047 0.000 1.228 248 I HN 0.873 nan 8.210 nan 0.000 0.436 249 A N 4.042 126.994 122.820 0.220 0.000 2.318 249 A HA 0.929 5.254 4.320 0.009 0.000 0.317 249 A C -0.445 177.077 177.584 -0.103 0.000 1.159 249 A CA -0.439 51.608 52.037 0.017 0.000 0.799 249 A CB 0.957 19.961 19.000 0.007 0.000 1.194 249 A HN 0.569 nan 8.150 nan 0.000 0.479 250 T N 1.523 115.897 114.554 -0.300 0.000 2.881 250 T HA 0.686 5.041 4.350 0.009 0.000 0.290 250 T C -0.286 174.134 174.700 -0.466 0.000 1.000 250 T CA -0.030 61.905 62.100 -0.275 0.000 0.978 250 T CB 1.627 70.425 68.868 -0.118 0.000 0.997 250 T HN 1.220 nan 8.240 nan 0.000 0.443 251 A N 3.376 125.916 122.820 -0.466 0.000 2.355 251 A HA 0.911 5.236 4.320 0.009 0.000 0.324 251 A C -0.858 176.650 177.584 -0.126 0.000 1.117 251 A CA -0.732 51.078 52.037 -0.377 0.000 0.785 251 A CB 0.804 19.544 19.000 -0.433 0.000 1.254 251 A HN 0.809 nan 8.150 nan 0.000 0.453 252 L N 1.840 123.007 121.223 -0.094 0.000 2.334 252 L HA 0.516 4.861 4.340 0.009 0.000 0.273 252 L C 0.058 176.918 176.870 -0.015 0.000 1.013 252 L CA -0.727 54.087 54.840 -0.042 0.000 0.816 252 L CB 1.218 43.248 42.059 -0.048 0.000 1.278 252 L HN 0.873 nan 8.230 nan 0.000 0.431 253 E N 0.000 120.200 120.200 0.000 0.000 2.725 253 E HA 0.000 4.355 4.350 0.009 0.000 0.291 253 E CA 0.000 56.405 56.400 0.008 0.000 0.976 253 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 253 E HN 0.000 nan 8.360 nan 0.000 0.440