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 2jfq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNKPIGVIDS GVGGLTVAKE IMRQLPNETI YYLGDIGRCP YGPRPGEQVK DATA SEQUENCE QYTVEIARKL MEFDIKMLVI ACNTATAVAL EYLQKTLSIS VIGVIEPGAR DATA SEQUENCE TAIMTTRNQN VLVLGTEGTI KSEAYRTHIK RINPHVEVHG VACPGFVPLV DATA SEQUENCE EQMRYSDPTI TSIVIHQTLK RWRNSESDTV ILGCTHYPLL YKPIYDYFGG DATA SEQUENCE KKTVISSGLE TAREVSALLT FSNEHASYTE HPDHRFFATG DTTHITNIIK DATA SEQUENCE EWLNLSVNVE RISVND 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 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.034 0.000 1.302 2 N N 5.319 124.007 118.700 -0.020 0.000 3.034 2 N HA 0.336 5.076 4.740 0.001 0.000 0.265 2 N C -1.423 174.061 175.510 -0.044 0.000 1.166 2 N CA -0.046 52.988 53.050 -0.027 0.000 1.081 2 N CB 0.476 38.952 38.487 -0.018 0.000 1.378 2 N HN 0.533 nan 8.380 nan 0.000 0.520 3 K N 1.002 121.364 120.400 -0.064 0.000 2.477 3 K HA 0.500 4.820 4.320 0.001 0.000 0.255 3 K C -2.594 173.920 176.600 -0.143 0.000 0.952 3 K CA -1.644 54.583 56.287 -0.100 0.000 0.826 3 K CB 2.831 35.280 32.500 -0.086 0.000 1.331 3 K HN 0.092 nan 8.250 nan 0.000 0.437 4 P HA 0.226 nan 4.420 nan 0.000 0.274 4 P C -0.591 176.583 177.300 -0.210 0.000 1.246 4 P CA -0.237 62.676 63.100 -0.311 0.000 0.795 4 P CB 0.790 32.001 31.700 -0.815 0.000 1.006 5 I N 0.652 121.155 120.570 -0.112 0.000 2.336 5 I HA 0.309 4.479 4.170 0.001 0.000 0.292 5 I C 1.160 177.261 176.117 -0.027 0.000 0.991 5 I CA -0.399 60.867 61.300 -0.056 0.000 1.227 5 I CB 1.271 39.263 38.000 -0.014 0.000 1.366 5 I HN 0.344 nan 8.210 nan 0.000 0.466 6 G N 5.576 114.361 108.800 -0.025 0.000 2.415 6 G HA2 0.518 4.479 3.960 0.001 0.000 0.269 6 G HA3 0.518 4.479 3.960 0.001 0.000 0.269 6 G C -0.742 174.166 174.900 0.014 0.000 1.209 6 G CA -0.199 44.906 45.100 0.008 0.000 0.835 6 G HN 0.376 nan 8.290 nan 0.000 0.534 7 V N 3.574 123.497 119.914 0.015 0.000 2.482 7 V HA 0.431 4.551 4.120 0.001 0.000 0.295 7 V C 0.082 176.072 176.094 -0.173 0.000 1.026 7 V CA -0.608 61.695 62.300 0.004 0.000 0.856 7 V CB 1.201 33.123 31.823 0.165 0.000 1.001 7 V HN 0.806 nan 8.190 nan 0.000 0.424 8 I N 0.860 121.340 120.570 -0.152 0.000 2.603 8 I HA 0.985 5.155 4.170 0.001 0.000 0.300 8 I C -0.879 175.122 176.117 -0.194 0.000 1.017 8 I CA -0.333 60.833 61.300 -0.223 0.000 1.098 8 I CB 2.185 40.133 38.000 -0.086 0.000 1.279 8 I HN 0.593 nan 8.210 nan 0.000 0.437 9 D N 1.780 122.027 120.400 -0.256 0.000 2.615 9 D HA 0.292 4.932 4.640 0.001 0.000 0.267 9 D C 0.519 176.682 176.300 -0.228 0.000 1.236 9 D CA -0.092 53.815 54.000 -0.156 0.000 0.839 9 D CB 2.272 43.045 40.800 -0.045 0.000 1.380 9 D HN 0.632 nan 8.370 nan 0.000 0.433 10 S N -0.009 115.468 115.700 -0.372 0.000 2.481 10 S HA 0.355 4.825 4.470 0.001 0.000 0.231 10 S C 1.116 175.540 174.600 -0.293 0.000 0.996 10 S CA 1.134 58.870 58.200 -0.774 0.000 0.942 10 S CB 0.099 62.596 63.200 -1.171 0.000 0.768 10 S HN 0.637 nan 8.310 nan 0.000 0.520 11 G N 0.682 109.435 108.800 -0.079 0.000 3.218 11 G HA2 0.297 4.258 3.960 0.001 0.000 0.143 11 G HA3 0.297 4.258 3.960 0.001 0.000 0.143 11 G C 0.517 175.509 174.900 0.153 0.000 1.220 11 G CA 0.117 45.246 45.100 0.048 0.000 1.382 11 G HN 0.834 nan 8.290 nan 0.000 0.682 12 V N -0.335 119.646 119.914 0.111 0.000 3.565 12 V HA 0.430 4.550 4.120 0.001 0.000 0.260 12 V C 2.301 178.399 176.094 0.008 0.000 1.231 12 V CA 1.946 64.251 62.300 0.010 0.000 1.100 12 V CB 0.045 31.736 31.823 -0.219 0.000 0.807 12 V HN 1.020 nan 8.190 nan 0.000 0.454 13 G N 1.405 110.200 108.800 -0.008 0.000 2.432 13 G HA2 -0.112 3.848 3.960 0.001 0.000 0.219 13 G HA3 -0.112 3.848 3.960 0.001 0.000 0.219 13 G C 1.495 176.468 174.900 0.122 0.000 1.135 13 G CA 0.806 45.809 45.100 -0.161 0.000 0.767 13 G HN 0.778 nan 8.290 nan 0.000 0.550 14 G N 0.663 109.602 108.800 0.231 0.000 2.527 14 G HA2 -0.084 3.876 3.960 0.001 0.000 0.219 14 G HA3 -0.084 3.876 3.960 0.001 0.000 0.219 14 G C 1.620 176.696 174.900 0.294 0.000 1.117 14 G CA 0.345 45.633 45.100 0.313 0.000 0.759 14 G HN 0.457 nan 8.290 nan 0.000 0.556 15 L N 1.184 122.500 121.223 0.155 0.000 2.265 15 L HA -0.075 4.266 4.340 0.001 0.000 0.215 15 L C 3.210 180.146 176.870 0.110 0.000 1.117 15 L CA 1.467 56.306 54.840 -0.001 0.000 0.782 15 L CB -0.614 41.454 42.059 0.015 0.000 0.914 15 L HN 0.380 nan 8.230 nan 0.000 0.441 16 T N -3.931 110.692 114.554 0.115 0.000 2.915 16 T HA -0.086 4.265 4.350 0.001 0.000 0.269 16 T C 1.729 176.434 174.700 0.007 0.000 1.071 16 T CA 0.969 63.056 62.100 -0.022 0.000 1.132 16 T CB -0.426 68.380 68.868 -0.103 0.000 0.878 16 T HN 0.115 nan 8.240 nan 0.000 0.479 17 V N 1.823 121.773 119.914 0.060 0.000 2.407 17 V HA 0.110 4.231 4.120 0.001 0.000 0.245 17 V C 3.235 179.363 176.094 0.056 0.000 1.041 17 V CA 1.209 63.547 62.300 0.064 0.000 1.040 17 V CB -1.311 30.572 31.823 0.100 0.000 0.671 17 V HN 0.625 nan 8.190 nan 0.000 0.455 18 A N 0.100 122.961 122.820 0.069 0.000 1.940 18 A HA -0.277 4.043 4.320 0.001 0.000 0.219 18 A C 2.330 179.907 177.584 -0.011 0.000 1.176 18 A CA 2.272 54.325 52.037 0.027 0.000 0.631 18 A CB -0.492 18.487 19.000 -0.035 0.000 0.814 18 A HN 0.519 nan 8.150 nan 0.000 0.446 19 K N -0.701 119.696 120.400 -0.006 0.000 2.057 19 K HA -0.172 4.148 4.320 0.001 0.000 0.207 19 K C 1.818 178.409 176.600 -0.016 0.000 1.049 19 K CA 1.465 57.744 56.287 -0.014 0.000 0.931 19 K CB -0.093 32.397 32.500 -0.017 0.000 0.714 19 K HN 0.335 nan 8.250 nan 0.000 0.440 20 E N 0.781 120.974 120.200 -0.013 0.000 2.106 20 E HA -0.119 4.231 4.350 0.001 0.000 0.192 20 E C 2.007 178.611 176.600 0.007 0.000 0.984 20 E CA 0.866 57.261 56.400 -0.009 0.000 0.806 20 E CB -0.062 29.633 29.700 -0.008 0.000 0.750 20 E HN 0.426 nan 8.360 nan 0.000 0.458 21 I N 0.333 120.911 120.570 0.013 0.000 2.252 21 I HA -0.245 3.925 4.170 0.001 0.000 0.245 21 I C 2.489 178.622 176.117 0.026 0.000 1.102 21 I CA 0.860 62.174 61.300 0.024 0.000 1.385 21 I CB -0.208 37.809 38.000 0.027 0.000 1.064 21 I HN 0.086 nan 8.210 nan 0.000 0.414 22 M N -0.313 119.289 119.600 0.004 0.000 2.213 22 M HA -0.197 4.283 4.480 0.001 0.000 0.263 22 M C 2.473 178.795 176.300 0.036 0.000 1.062 22 M CA 1.558 56.867 55.300 0.015 0.000 1.105 22 M CB -0.326 32.255 32.600 -0.033 0.000 1.385 22 M HN 0.148 nan 8.290 nan 0.000 0.417 23 R N 0.322 120.834 120.500 0.020 0.000 2.062 23 R HA -0.115 4.225 4.340 0.001 0.000 0.229 23 R C 1.866 178.182 176.300 0.026 0.000 1.128 23 R CA 1.447 57.559 56.100 0.019 0.000 0.960 23 R CB -0.016 30.284 30.300 0.001 0.000 0.855 23 R HN 0.453 nan 8.270 nan 0.000 0.432 24 Q N -0.428 119.388 119.800 0.027 0.000 2.331 24 Q HA 0.076 4.416 4.340 0.001 0.000 0.203 24 Q C 0.216 176.248 176.000 0.053 0.000 0.944 24 Q CA 0.560 56.383 55.803 0.034 0.000 0.892 24 Q CB 0.584 29.342 28.738 0.032 0.000 0.983 24 Q HN 0.270 nan 8.270 nan 0.000 0.482 25 L N 1.541 122.802 121.223 0.063 0.000 2.551 25 L HA 0.231 4.572 4.340 0.001 0.000 0.248 25 L C -1.865 175.054 176.870 0.081 0.000 1.509 25 L CA -1.097 53.794 54.840 0.086 0.000 0.842 25 L CB 1.292 43.413 42.059 0.102 0.000 1.087 25 L HN -0.074 nan 8.230 nan 0.000 0.512 26 P HA -0.135 nan 4.420 nan 0.000 0.221 26 P C 0.579 177.905 177.300 0.044 0.000 1.145 26 P CA 1.197 64.339 63.100 0.071 0.000 0.795 26 P CB 0.325 32.062 31.700 0.062 0.000 0.775 27 N N -0.450 118.268 118.700 0.029 0.000 2.463 27 N HA -0.007 4.733 4.740 0.001 0.000 0.181 27 N C 0.595 176.102 175.510 -0.006 0.000 1.078 27 N CA 0.604 53.634 53.050 -0.033 0.000 0.902 27 N CB -0.068 38.412 38.487 -0.012 0.000 0.970 27 N HN 0.287 nan 8.380 nan 0.000 0.451 28 E N 0.958 121.192 120.200 0.057 0.000 2.354 28 E HA 0.148 4.498 4.350 0.001 0.000 0.269 28 E C -0.091 176.583 176.600 0.124 0.000 1.036 28 E CA 0.191 56.632 56.400 0.067 0.000 0.876 28 E CB 0.836 30.581 29.700 0.075 0.000 1.009 28 E HN -0.061 nan 8.360 nan 0.000 0.416 29 T N 3.022 117.618 114.554 0.070 0.000 2.799 29 T HA 0.481 4.832 4.350 0.001 0.000 0.286 29 T C 0.525 175.351 174.700 0.210 0.000 0.973 29 T CA -0.401 61.769 62.100 0.116 0.000 1.035 29 T CB 0.387 69.259 68.868 0.006 0.000 0.932 29 T HN 0.219 nan 8.240 nan 0.000 0.469 30 I N 3.185 124.023 120.570 0.447 0.000 2.378 30 I HA 0.324 4.494 4.170 0.001 0.000 0.291 30 I C -1.032 175.239 176.117 0.256 0.000 0.992 30 I CA -0.966 60.456 61.300 0.203 0.000 1.154 30 I CB 1.263 39.242 38.000 -0.035 0.000 1.315 30 I HN 0.513 nan 8.210 nan 0.000 0.448 31 Y N 6.236 126.488 120.300 -0.080 0.000 2.402 31 Y HA 0.309 4.860 4.550 0.001 0.000 0.332 31 Y C -0.573 175.308 175.900 -0.031 0.000 0.960 31 Y CA -1.095 56.962 58.100 -0.071 0.000 1.228 31 Y CB 0.788 39.184 38.460 -0.107 0.000 1.120 31 Y HN 0.373 nan 8.280 nan 0.000 0.491 32 Y N 4.594 124.823 120.300 -0.119 0.000 2.341 32 Y HA 0.632 5.182 4.550 0.000 0.000 0.337 32 Y C -1.404 174.578 175.900 0.138 0.000 1.014 32 Y CA -1.029 57.042 58.100 -0.048 0.000 1.111 32 Y CB 1.055 39.416 38.460 -0.165 0.000 1.194 32 Y HN 0.567 nan 8.280 nan 0.000 0.462 33 L N 6.286 127.295 121.223 -0.356 0.000 2.372 33 L HA 0.717 5.057 4.340 0.001 0.000 0.274 33 L C -0.619 176.012 176.870 -0.399 0.000 0.988 33 L CA -0.574 54.167 54.840 -0.165 0.000 0.833 33 L CB 1.155 43.151 42.059 -0.105 0.000 1.236 33 L HN 0.893 nan 8.230 nan 0.000 0.410 34 G N 1.677 110.391 108.800 -0.144 0.000 2.422 34 G HA2 0.184 4.144 3.960 0.001 0.000 0.317 34 G HA3 0.184 4.144 3.960 0.001 0.000 0.317 34 G C -0.514 174.383 174.900 -0.005 0.000 1.210 34 G CA -0.361 44.692 45.100 -0.077 0.000 0.930 34 G HN 0.644 nan 8.290 nan 0.000 0.468 35 D N 3.002 123.376 120.400 -0.044 0.000 2.982 35 D HA -0.019 4.621 4.640 0.001 0.000 0.238 35 D C 2.276 178.582 176.300 0.010 0.000 1.168 35 D CA -0.518 53.482 54.000 -0.001 0.000 0.947 35 D CB -0.323 40.507 40.800 0.050 0.000 1.147 35 D HN 0.482 nan 8.370 nan 0.000 0.450 36 I N -2.692 117.895 120.570 0.030 0.000 2.399 36 I HA -0.134 4.036 4.170 0.001 0.000 0.254 36 I C 1.934 178.078 176.117 0.044 0.000 1.146 36 I CA 1.272 62.600 61.300 0.046 0.000 1.412 36 I CB -0.482 37.555 38.000 0.062 0.000 1.076 36 I HN 0.127 nan 8.210 nan 0.000 0.432 37 G N 0.910 109.728 108.800 0.031 0.000 2.598 37 G HA2 -0.037 3.923 3.960 0.001 0.000 0.215 37 G HA3 -0.037 3.923 3.960 0.001 0.000 0.215 37 G C 1.626 176.534 174.900 0.014 0.000 1.131 37 G CA 0.097 45.207 45.100 0.017 0.000 0.785 37 G HN 0.496 nan 8.290 nan 0.000 0.539 38 R N -0.852 119.675 120.500 0.045 0.000 2.538 38 R HA 0.164 4.504 4.340 0.001 0.000 0.372 38 R C 0.565 177.013 176.300 0.248 0.000 0.950 38 R CA -0.213 55.943 56.100 0.094 0.000 1.168 38 R CB 0.004 30.264 30.300 -0.066 0.000 1.542 38 R HN 0.405 nan 8.270 nan 0.000 0.536 39 C N 1.235 120.636 119.300 0.168 0.000 2.595 39 C HA 0.568 5.028 4.460 0.001 0.000 0.384 39 C C -1.397 173.684 174.990 0.152 0.000 1.289 39 C CA -1.668 57.446 59.018 0.160 0.000 2.372 39 C CB 0.588 28.352 27.740 0.041 0.000 2.593 39 C HN 0.182 nan 8.230 nan 0.000 0.639 40 P HA 0.226 nan 4.420 nan 0.000 0.278 40 P C -0.445 177.060 177.300 0.343 0.000 1.258 40 P CA -0.004 63.199 63.100 0.170 0.000 0.811 40 P CB 0.673 32.431 31.700 0.097 0.000 1.063 41 Y N -0.034 120.318 120.300 0.087 0.000 2.441 41 Y HA 0.111 4.662 4.550 0.000 0.000 0.288 41 Y C 2.689 178.615 175.900 0.043 0.000 1.118 41 Y CA 0.926 59.076 58.100 0.083 0.000 1.215 41 Y CB -1.431 37.083 38.460 0.090 0.000 1.118 41 Y HN 0.494 nan 8.280 nan 0.000 0.547 42 G N 2.076 110.999 108.800 0.204 0.000 2.624 42 G HA2 -0.282 3.679 3.960 0.001 0.000 0.221 42 G HA3 -0.282 3.679 3.960 0.001 0.000 0.221 42 G C -0.488 174.456 174.900 0.074 0.000 1.169 42 G CA 1.375 46.540 45.100 0.109 0.000 0.771 42 G HN 0.329 nan 8.290 nan 0.000 0.598 43 P HA 0.095 nan 4.420 nan 0.000 0.245 43 P C 0.652 177.968 177.300 0.026 0.000 1.206 43 P CA 0.037 63.163 63.100 0.043 0.000 0.781 43 P CB 0.279 32.005 31.700 0.044 0.000 0.994 44 R N 1.504 122.020 120.500 0.027 0.000 2.637 44 R HA 0.307 4.647 4.340 0.001 0.000 0.269 44 R C -1.889 174.371 176.300 -0.067 0.000 1.089 44 R CA -1.642 54.441 56.100 -0.029 0.000 1.177 44 R CB -0.575 29.682 30.300 -0.072 0.000 1.091 44 R HN 0.121 nan 8.270 nan 0.000 0.540 45 P HA 0.003 nan 4.420 nan 0.000 0.276 45 P C 0.321 177.534 177.300 -0.144 0.000 1.230 45 P CA -0.095 62.944 63.100 -0.103 0.000 0.776 45 P CB 1.096 32.735 31.700 -0.102 0.000 0.888 46 G N 2.817 111.553 108.800 -0.106 0.000 2.513 46 G HA2 -0.331 3.630 3.960 0.001 0.000 0.219 46 G HA3 -0.331 3.630 3.960 0.001 0.000 0.219 46 G C 1.381 176.185 174.900 -0.160 0.000 1.160 46 G CA 0.920 45.953 45.100 -0.112 0.000 0.767 46 G HN 0.515 nan 8.290 nan 0.000 0.571 47 E N 0.232 120.337 120.200 -0.158 0.000 2.153 47 E HA -0.125 4.226 4.350 0.001 0.000 0.194 47 E C 2.409 178.851 176.600 -0.262 0.000 0.988 47 E CA 1.489 57.781 56.400 -0.181 0.000 0.811 47 E CB -0.376 29.238 29.700 -0.144 0.000 0.746 47 E HN 0.671 nan 8.360 nan 0.000 0.466 48 Q N -0.577 119.022 119.800 -0.336 0.000 2.083 48 Q HA -0.070 4.270 4.340 0.001 0.000 0.198 48 Q C 2.047 177.541 176.000 -0.844 0.000 0.969 48 Q CA 1.448 56.907 55.803 -0.574 0.000 0.838 48 Q CB 0.124 28.532 28.738 -0.550 0.000 0.900 48 Q HN 0.241 nan 8.270 nan 0.000 0.436 49 V N 1.480 121.018 119.914 -0.626 0.000 2.407 49 V HA -0.271 3.849 4.120 0.001 0.000 0.248 49 V C 2.362 178.233 176.094 -0.372 0.000 1.055 49 V CA 2.136 64.058 62.300 -0.630 0.000 1.049 49 V CB -0.601 30.998 31.823 -0.373 0.000 0.662 49 V HN 0.382 nan 8.190 nan 0.000 0.455 50 K N 0.026 120.270 120.400 -0.261 0.000 2.026 50 K HA -0.272 4.049 4.320 0.001 0.000 0.208 50 K C 2.334 178.854 176.600 -0.133 0.000 1.048 50 K CA 2.008 58.200 56.287 -0.159 0.000 0.929 50 K CB -0.211 32.184 32.500 -0.174 0.000 0.713 50 K HN 0.547 nan 8.250 nan 0.000 0.439 51 Q N -0.308 119.381 119.800 -0.184 0.000 2.061 51 Q HA -0.212 4.129 4.340 0.001 0.000 0.204 51 Q C 1.885 177.940 176.000 0.093 0.000 0.984 51 Q CA 1.711 57.469 55.803 -0.075 0.000 0.846 51 Q CB -0.256 28.427 28.738 -0.091 0.000 0.902 51 Q HN 0.554 nan 8.270 nan 0.000 0.421 52 Y N 0.105 120.336 120.300 -0.115 0.000 2.145 52 Y HA -0.223 4.328 4.550 0.001 0.000 0.286 52 Y C 2.678 178.595 175.900 0.028 0.000 1.145 52 Y CA 0.981 59.039 58.100 -0.069 0.000 1.148 52 Y CB -0.225 38.105 38.460 -0.216 0.000 0.981 52 Y HN 0.254 nan 8.280 nan 0.000 0.507 53 T N -0.097 114.575 114.554 0.197 0.000 2.684 53 T HA -0.180 4.170 4.350 0.001 0.000 0.267 53 T C 1.982 176.768 174.700 0.143 0.000 1.036 53 T CA 1.479 63.700 62.100 0.201 0.000 1.148 53 T CB -0.698 68.271 68.868 0.168 0.000 0.863 53 T HN 0.101 nan 8.240 nan 0.000 0.436 54 V N 1.526 121.512 119.914 0.120 0.000 2.407 54 V HA -0.191 3.929 4.120 0.001 0.000 0.248 54 V C 2.464 178.623 176.094 0.108 0.000 1.055 54 V CA 1.667 64.045 62.300 0.131 0.000 1.049 54 V CB -0.632 31.274 31.823 0.139 0.000 0.662 54 V HN 0.568 nan 8.190 nan 0.000 0.455 55 E N 0.425 120.688 120.200 0.106 0.000 2.031 55 E HA -0.206 4.144 4.350 0.001 0.000 0.193 55 E C 2.204 178.843 176.600 0.065 0.000 0.994 55 E CA 1.868 58.317 56.400 0.082 0.000 0.800 55 E CB -0.303 29.447 29.700 0.083 0.000 0.752 55 E HN 0.783 nan 8.360 nan 0.000 0.447 56 I N -1.157 119.460 120.570 0.077 0.000 2.394 56 I HA -0.102 4.069 4.170 0.001 0.000 0.251 56 I C 2.460 178.596 176.117 0.032 0.000 1.136 56 I CA 1.152 62.480 61.300 0.047 0.000 1.425 56 I CB -0.372 37.660 38.000 0.053 0.000 1.079 56 I HN -0.071 nan 8.210 nan 0.000 0.425 57 A N 2.165 125.017 122.820 0.052 0.000 1.858 57 A HA -0.172 4.148 4.320 0.001 0.000 0.216 57 A C 2.495 180.101 177.584 0.036 0.000 1.190 57 A CA 1.800 53.862 52.037 0.042 0.000 0.617 57 A CB -0.708 18.328 19.000 0.061 0.000 0.827 57 A HN 0.472 nan 8.150 nan 0.000 0.443 58 R N -0.895 119.631 120.500 0.043 0.000 2.152 58 R HA -0.112 4.228 4.340 0.001 0.000 0.232 58 R C 2.208 178.521 176.300 0.023 0.000 1.117 58 R CA 1.441 57.560 56.100 0.031 0.000 0.981 58 R CB -0.175 30.147 30.300 0.036 0.000 0.870 58 R HN 0.427 nan 8.270 nan 0.000 0.451 59 K N 1.039 121.453 120.400 0.023 0.000 2.025 59 K HA -0.113 4.207 4.320 0.001 0.000 0.207 59 K C 1.721 178.359 176.600 0.063 0.000 1.049 59 K CA 1.104 57.402 56.287 0.019 0.000 0.933 59 K CB -0.339 32.165 32.500 0.007 0.000 0.714 59 K HN 0.005 nan 8.250 nan 0.000 0.438 60 L N 0.389 121.644 121.223 0.054 0.000 2.201 60 L HA 0.012 4.352 4.340 0.001 0.000 0.212 60 L C 1.819 178.801 176.870 0.187 0.000 1.105 60 L CA 1.407 56.312 54.840 0.108 0.000 0.775 60 L CB -0.368 41.688 42.059 -0.007 0.000 0.913 60 L HN 0.270 nan 8.230 nan 0.000 0.440 61 M N -1.038 118.614 119.600 0.087 0.000 2.460 61 M HA -0.150 4.331 4.480 0.001 0.000 0.263 61 M C 1.857 178.180 176.300 0.038 0.000 1.071 61 M CA 1.050 56.383 55.300 0.055 0.000 1.096 61 M CB -0.816 31.795 32.600 0.018 0.000 1.408 61 M HN 0.362 nan 8.290 nan 0.000 0.463 62 E N -0.541 119.666 120.200 0.013 0.000 2.204 62 E HA -0.089 4.261 4.350 0.001 0.000 0.195 62 E C 0.029 176.491 176.600 -0.230 0.000 0.990 62 E CA 0.524 56.841 56.400 -0.140 0.000 0.821 62 E CB -0.014 29.538 29.700 -0.246 0.000 0.750 62 E HN 0.303 nan 8.360 nan 0.000 0.477 63 F N 0.851 120.789 119.950 -0.020 0.000 2.370 63 F HA 0.119 4.647 4.527 0.000 0.000 0.319 63 F C 0.830 176.612 175.800 -0.030 0.000 1.129 63 F CA -0.862 57.151 58.000 0.021 0.000 1.109 63 F CB 0.561 39.634 39.000 0.122 0.000 1.262 63 F HN -0.271 nan 8.300 nan 0.000 0.534 64 D N 2.461 122.934 120.400 0.122 0.000 2.741 64 D HA 0.178 4.818 4.640 0.001 0.000 0.233 64 D C -0.229 176.052 176.300 -0.032 0.000 1.160 64 D CA -0.155 53.859 54.000 0.024 0.000 1.003 64 D CB -0.605 40.198 40.800 0.005 0.000 1.064 64 D HN 0.366 nan 8.370 nan 0.000 0.503 65 I N -1.256 119.294 120.570 -0.033 0.000 2.662 65 I HA 0.273 4.443 4.170 0.001 0.000 0.291 65 I C 1.173 177.250 176.117 -0.066 0.000 1.046 65 I CA -0.654 60.590 61.300 -0.093 0.000 1.361 65 I CB 1.476 39.430 38.000 -0.077 0.000 1.429 65 I HN 0.047 nan 8.210 nan 0.000 0.558 66 K N 4.431 124.785 120.400 -0.077 0.000 2.361 66 K HA 0.366 4.687 4.320 0.001 0.000 0.194 66 K C 0.194 176.762 176.600 -0.053 0.000 1.032 66 K CA 0.039 56.290 56.287 -0.061 0.000 1.048 66 K CB 0.617 33.077 32.500 -0.066 0.000 0.842 66 K HN 0.823 nan 8.250 nan 0.000 0.526 67 M N 0.997 120.567 119.600 -0.049 0.000 2.534 67 M HA 0.330 4.810 4.480 0.001 0.000 0.280 67 M C -2.336 173.948 176.300 -0.026 0.000 1.217 67 M CA -1.134 54.144 55.300 -0.036 0.000 0.893 67 M CB 2.235 34.812 32.600 -0.038 0.000 1.730 67 M HN 0.096 nan 8.290 nan 0.000 0.483 68 L N 4.091 125.304 121.223 -0.016 0.000 2.356 68 L HA 0.742 5.083 4.340 0.001 0.000 0.277 68 L C -1.795 175.074 176.870 -0.001 0.000 0.996 68 L CA -0.416 54.419 54.840 -0.007 0.000 0.822 68 L CB 2.014 44.072 42.059 -0.003 0.000 1.256 68 L HN 0.519 nan 8.230 nan 0.000 0.413 69 V N 6.610 126.527 119.914 0.006 0.000 2.384 69 V HA 0.425 4.545 4.120 0.001 0.000 0.287 69 V C 0.197 176.300 176.094 0.016 0.000 1.020 69 V CA -0.438 61.870 62.300 0.014 0.000 0.850 69 V CB 1.525 33.364 31.823 0.027 0.000 0.987 69 V HN 0.582 nan 8.190 nan 0.000 0.436 70 I N 4.436 125.017 120.570 0.019 0.000 2.281 70 I HA 0.278 4.448 4.170 0.001 0.000 0.293 70 I C 1.417 177.556 176.117 0.036 0.000 1.085 70 I CA -0.162 61.154 61.300 0.026 0.000 1.257 70 I CB 1.235 39.257 38.000 0.036 0.000 1.430 70 I HN 0.740 nan 8.210 nan 0.000 0.489 71 A N 4.852 127.699 122.820 0.045 0.000 2.066 71 A HA -0.097 4.223 4.320 0.001 0.000 0.218 71 A C 1.221 178.849 177.584 0.075 0.000 1.157 71 A CA 0.328 52.410 52.037 0.076 0.000 0.670 71 A CB -0.167 18.915 19.000 0.136 0.000 0.804 71 A HN 0.724 nan 8.150 nan 0.000 0.453 72 C N 0.977 120.314 119.300 0.062 0.000 2.482 72 C HA 0.362 4.822 4.460 0.001 0.000 0.378 72 C C 1.406 176.443 174.990 0.079 0.000 1.284 72 C CA -0.672 58.387 59.018 0.069 0.000 1.826 72 C CB -1.249 26.519 27.740 0.046 0.000 2.473 72 C HN 0.635 nan 8.230 nan 0.000 0.562 73 N N 2.302 121.048 118.700 0.077 0.000 2.188 73 N HA -0.100 4.640 4.740 0.001 0.000 0.184 73 N C 1.739 177.308 175.510 0.099 0.000 1.018 73 N CA 1.929 55.031 53.050 0.087 0.000 0.858 73 N CB -0.152 38.400 38.487 0.108 0.000 0.989 73 N HN 0.772 nan 8.380 nan 0.000 0.426 74 T N 0.146 114.768 114.554 0.112 0.000 2.708 74 T HA -0.101 4.250 4.350 0.001 0.000 0.266 74 T C 1.978 176.767 174.700 0.149 0.000 1.037 74 T CA 1.407 63.588 62.100 0.134 0.000 1.146 74 T CB -0.454 68.521 68.868 0.178 0.000 0.865 74 T HN 0.362 nan 8.240 nan 0.000 0.435 75 A N 1.109 124.052 122.820 0.207 0.000 1.929 75 A HA -0.066 4.254 4.320 0.001 0.000 0.216 75 A C 2.553 180.202 177.584 0.109 0.000 1.176 75 A CA 1.823 53.979 52.037 0.198 0.000 0.628 75 A CB -1.154 18.022 19.000 0.293 0.000 0.816 75 A HN 0.453 nan 8.150 nan 0.000 0.444 76 T N 0.532 115.137 114.554 0.085 0.000 2.720 76 T HA -0.085 4.266 4.350 0.001 0.000 0.268 76 T C 2.140 176.861 174.700 0.036 0.000 1.037 76 T CA 1.564 63.691 62.100 0.044 0.000 1.144 76 T CB -0.437 68.436 68.868 0.009 0.000 0.864 76 T HN 0.596 nan 8.240 nan 0.000 0.444 77 A N 0.900 123.744 122.820 0.040 0.000 2.076 77 A HA -0.005 4.315 4.320 0.001 0.000 0.220 77 A C 2.349 179.953 177.584 0.033 0.000 1.160 77 A CA 1.731 53.790 52.037 0.037 0.000 0.653 77 A CB -0.532 18.500 19.000 0.053 0.000 0.801 77 A HN 0.566 nan 8.150 nan 0.000 0.455 78 V N -6.384 113.548 119.914 0.030 0.000 3.485 78 V HA 0.678 4.799 4.120 0.001 0.000 0.280 78 V C 1.432 177.536 176.094 0.017 0.000 1.495 78 V CA 0.803 63.107 62.300 0.007 0.000 1.018 78 V CB -0.046 31.760 31.823 -0.029 0.000 0.818 78 V HN 0.437 nan 8.190 nan 0.000 0.436 79 A N -0.106 122.744 122.820 0.050 0.000 2.390 79 A HA 0.449 4.770 4.320 0.001 0.000 0.225 79 A C 1.543 179.199 177.584 0.120 0.000 1.232 79 A CA 0.660 52.750 52.037 0.088 0.000 0.964 79 A CB 0.251 19.303 19.000 0.087 0.000 1.064 79 A HN 0.362 nan 8.150 nan 0.000 0.525 80 L N 0.893 122.166 121.223 0.083 0.000 1.970 80 L HA -0.164 4.176 4.340 0.001 0.000 0.212 80 L C 2.151 179.065 176.870 0.074 0.000 1.071 80 L CA 2.843 57.722 54.840 0.064 0.000 0.751 80 L CB -0.625 41.452 42.059 0.030 0.000 0.889 80 L HN 0.590 nan 8.230 nan 0.000 0.432 81 E N -1.737 118.516 120.200 0.089 0.000 2.070 81 E HA -0.340 4.010 4.350 0.001 0.000 0.197 81 E C 2.282 178.937 176.600 0.092 0.000 1.004 81 E CA 1.941 58.392 56.400 0.084 0.000 0.805 81 E CB -0.445 29.309 29.700 0.089 0.000 0.744 81 E HN 0.622 nan 8.360 nan 0.000 0.451 82 Y N 0.940 121.245 120.300 0.008 0.000 2.145 82 Y HA -0.179 4.371 4.550 0.001 0.000 0.286 82 Y C 2.067 177.970 175.900 0.005 0.000 1.145 82 Y CA 1.672 59.775 58.100 0.004 0.000 1.148 82 Y CB -0.225 38.235 38.460 0.001 0.000 0.981 82 Y HN 0.036 nan 8.280 nan 0.000 0.507 83 L N -0.234 121.014 121.223 0.043 0.000 2.093 83 L HA -0.240 4.100 4.340 0.001 0.000 0.208 83 L C 2.421 179.246 176.870 -0.075 0.000 1.085 83 L CA 1.379 56.196 54.840 -0.038 0.000 0.755 83 L CB -0.580 41.510 42.059 0.051 0.000 0.904 83 L HN 0.294 nan 8.230 nan 0.000 0.435 84 Q N -0.035 119.740 119.800 -0.042 0.000 2.170 84 Q HA -0.223 4.118 4.340 0.001 0.000 0.203 84 Q C 2.094 178.050 176.000 -0.073 0.000 0.976 84 Q CA 1.392 57.171 55.803 -0.041 0.000 0.858 84 Q CB 0.011 28.742 28.738 -0.012 0.000 0.907 84 Q HN 0.484 nan 8.270 nan 0.000 0.433 85 K N -0.316 120.014 120.400 -0.116 0.000 2.137 85 K HA -0.035 4.285 4.320 0.001 0.000 0.202 85 K C 2.091 178.579 176.600 -0.187 0.000 1.052 85 K CA 1.557 57.761 56.287 -0.138 0.000 0.961 85 K CB 0.170 32.581 32.500 -0.149 0.000 0.741 85 K HN 0.251 nan 8.250 nan 0.000 0.452 86 T N -1.088 113.289 114.554 -0.295 0.000 3.081 86 T HA 0.215 4.566 4.350 0.001 0.000 0.250 86 T C 0.683 175.291 174.700 -0.153 0.000 1.100 86 T CA -0.078 61.856 62.100 -0.275 0.000 1.038 86 T CB -0.005 68.578 68.868 -0.475 0.000 0.962 86 T HN -0.101 nan 8.240 nan 0.000 0.516 87 L N 1.934 123.087 121.223 -0.115 0.000 2.331 87 L HA 0.449 4.789 4.340 0.001 0.000 0.275 87 L C 1.321 178.158 176.870 -0.056 0.000 1.022 87 L CA -0.808 53.992 54.840 -0.068 0.000 0.812 87 L CB 1.931 43.962 42.059 -0.047 0.000 1.257 87 L HN 0.167 nan 8.230 nan 0.000 0.435 88 S N 1.481 117.155 115.700 -0.044 0.000 2.603 88 S HA 0.145 4.615 4.470 0.001 0.000 0.220 88 S C 0.413 174.992 174.600 -0.035 0.000 0.967 88 S CA -0.292 57.885 58.200 -0.039 0.000 0.920 88 S CB -0.608 62.570 63.200 -0.035 0.000 0.773 88 S HN 0.512 nan 8.310 nan 0.000 0.529 89 I N -2.195 118.355 120.570 -0.033 0.000 2.982 89 I HA 0.614 4.785 4.170 0.001 0.000 0.312 89 I C -0.320 175.782 176.117 -0.026 0.000 1.041 89 I CA -1.236 60.045 61.300 -0.032 0.000 1.053 89 I CB 1.445 39.426 38.000 -0.031 0.000 1.248 89 I HN -0.217 nan 8.210 nan 0.000 0.471 90 S N 1.732 117.418 115.700 -0.023 0.000 2.549 90 S HA 0.371 4.841 4.470 0.001 0.000 0.283 90 S C -0.195 174.399 174.600 -0.010 0.000 1.320 90 S CA -0.457 57.738 58.200 -0.009 0.000 1.058 90 S CB 0.758 63.957 63.200 -0.002 0.000 0.882 90 S HN 0.385 nan 8.310 nan 0.000 0.498 91 V N 5.116 125.027 119.914 -0.005 0.000 2.531 91 V HA 0.578 4.698 4.120 0.001 0.000 0.301 91 V C -0.262 175.828 176.094 -0.006 0.000 1.034 91 V CA -0.641 61.656 62.300 -0.005 0.000 0.865 91 V CB 1.599 33.419 31.823 -0.005 0.000 0.995 91 V HN 0.838 nan 8.190 nan 0.000 0.424 92 I N 2.703 123.268 120.570 -0.007 0.000 2.647 92 I HA 0.887 5.058 4.170 0.001 0.000 0.295 92 I C 0.290 176.396 176.117 -0.019 0.000 1.078 92 I CA -0.210 61.079 61.300 -0.018 0.000 1.048 92 I CB 2.185 40.176 38.000 -0.015 0.000 1.239 92 I HN 0.742 nan 8.210 nan 0.000 0.421 93 G N 3.772 112.547 108.800 -0.042 0.000 2.601 93 G HA2 0.465 4.425 3.960 0.001 0.000 0.317 93 G HA3 0.465 4.425 3.960 0.001 0.000 0.317 93 G C 0.377 175.251 174.900 -0.044 0.000 1.246 93 G CA -0.150 44.928 45.100 -0.037 0.000 1.012 93 G HN 0.667 nan 8.290 nan 0.000 0.494 94 V N -1.792 118.106 119.914 -0.026 0.000 3.647 94 V HA 0.295 4.416 4.120 0.001 0.000 0.279 94 V C 1.914 177.994 176.094 -0.022 0.000 1.314 94 V CA 0.341 62.639 62.300 -0.002 0.000 1.125 94 V CB -0.759 31.090 31.823 0.043 0.000 0.907 94 V HN 0.595 nan 8.190 nan 0.000 0.434 95 I N 0.680 121.163 120.570 -0.145 0.000 2.296 95 I HA -0.063 4.107 4.170 0.001 0.000 0.242 95 I C 2.699 178.604 176.117 -0.354 0.000 1.087 95 I CA 1.427 62.495 61.300 -0.387 0.000 1.393 95 I CB -0.141 37.483 38.000 -0.626 0.000 1.093 95 I HN 0.244 nan 8.210 nan 0.000 0.421 96 E N 0.768 120.759 120.200 -0.349 0.000 2.118 96 E HA -0.203 4.147 4.350 0.001 0.000 0.195 96 E C -0.712 175.815 176.600 -0.122 0.000 0.992 96 E CA 1.349 57.570 56.400 -0.297 0.000 0.804 96 E CB -0.889 28.584 29.700 -0.377 0.000 0.741 96 E HN 0.422 nan 8.360 nan 0.000 0.458 97 P HA -0.120 nan 4.420 nan 0.000 0.218 97 P C 1.294 178.613 177.300 0.032 0.000 1.149 97 P CA 1.608 64.697 63.100 -0.017 0.000 0.817 97 P CB -0.113 31.584 31.700 -0.006 0.000 0.785 98 G N 0.019 108.864 108.800 0.075 0.000 2.394 98 G HA2 -0.171 3.790 3.960 0.001 0.000 0.215 98 G HA3 -0.171 3.790 3.960 0.001 0.000 0.215 98 G C 1.645 176.649 174.900 0.174 0.000 1.165 98 G CA 0.783 45.979 45.100 0.159 0.000 0.784 98 G HN 0.269 nan 8.290 nan 0.000 0.535 99 A N 0.703 123.631 122.820 0.180 0.000 1.908 99 A HA -0.066 4.254 4.320 0.001 0.000 0.218 99 A C 2.316 179.954 177.584 0.090 0.000 1.181 99 A CA 1.931 54.070 52.037 0.169 0.000 0.627 99 A CB -0.468 18.596 19.000 0.107 0.000 0.818 99 A HN 0.354 nan 8.150 nan 0.000 0.445 100 R N -0.995 119.533 120.500 0.047 0.000 2.075 100 R HA -0.106 4.234 4.340 0.001 0.000 0.232 100 R C 2.053 178.377 176.300 0.040 0.000 1.126 100 R CA 1.909 58.027 56.100 0.029 0.000 0.963 100 R CB -0.461 29.840 30.300 0.002 0.000 0.858 100 R HN 0.507 nan 8.270 nan 0.000 0.435 101 T N 0.388 114.972 114.554 0.050 0.000 2.867 101 T HA -0.032 4.318 4.350 0.001 0.000 0.268 101 T C 1.733 176.468 174.700 0.059 0.000 1.057 101 T CA 1.081 63.212 62.100 0.052 0.000 1.136 101 T CB -0.114 68.790 68.868 0.059 0.000 0.874 101 T HN 0.409 nan 8.240 nan 0.000 0.466 102 A N 1.266 124.128 122.820 0.071 0.000 1.898 102 A HA 0.020 4.340 4.320 0.001 0.000 0.216 102 A C 2.243 179.859 177.584 0.054 0.000 1.181 102 A CA 1.046 53.122 52.037 0.065 0.000 0.620 102 A CB -0.728 18.317 19.000 0.075 0.000 0.819 102 A HN 0.508 nan 8.150 nan 0.000 0.442 103 I N -0.791 119.812 120.570 0.054 0.000 2.286 103 I HA -0.279 3.892 4.170 0.001 0.000 0.248 103 I C 2.693 178.835 176.117 0.041 0.000 1.115 103 I CA 1.799 63.127 61.300 0.047 0.000 1.392 103 I CB -0.186 37.839 38.000 0.043 0.000 1.065 103 I HN 0.503 nan 8.210 nan 0.000 0.418 104 M N 0.378 120.002 119.600 0.039 0.000 2.200 104 M HA -0.169 4.311 4.480 0.001 0.000 0.265 104 M C 2.316 178.638 176.300 0.036 0.000 1.066 104 M CA 2.178 57.499 55.300 0.034 0.000 1.127 104 M CB -0.156 32.463 32.600 0.031 0.000 1.379 104 M HN 0.346 nan 8.290 nan 0.000 0.420 105 T N -3.219 111.360 114.554 0.041 0.000 3.031 105 T HA 0.024 4.375 4.350 0.001 0.000 0.254 105 T C 1.153 175.876 174.700 0.039 0.000 1.060 105 T CA 0.704 62.830 62.100 0.043 0.000 1.135 105 T CB -0.650 68.249 68.868 0.052 0.000 0.896 105 T HN 0.364 nan 8.240 nan 0.000 0.472 106 T N 1.621 116.198 114.554 0.037 0.000 2.928 106 T HA 0.180 4.531 4.350 0.001 0.000 0.305 106 T C 0.971 175.689 174.700 0.031 0.000 1.035 106 T CA -0.419 61.701 62.100 0.032 0.000 1.145 106 T CB 0.372 69.260 68.868 0.033 0.000 0.963 106 T HN 0.154 nan 8.240 nan 0.000 0.545 107 R N 2.933 123.449 120.500 0.026 0.000 2.279 107 R HA 0.116 4.456 4.340 0.001 0.000 0.195 107 R C 1.283 177.596 176.300 0.022 0.000 0.905 107 R CA 0.382 56.496 56.100 0.023 0.000 1.044 107 R CB -0.153 30.160 30.300 0.021 0.000 1.056 107 R HN 0.779 nan 8.270 nan 0.000 0.535 108 N N 0.425 119.140 118.700 0.024 0.000 2.214 108 N HA -0.027 4.713 4.740 0.001 0.000 0.214 108 N C -0.375 175.156 175.510 0.035 0.000 1.132 108 N CA -0.142 52.923 53.050 0.025 0.000 0.856 108 N CB 0.409 38.910 38.487 0.023 0.000 1.020 108 N HN -0.181 nan 8.380 nan 0.000 0.509 109 Q N -0.313 119.511 119.800 0.039 0.000 2.457 109 Q HA -0.199 4.142 4.340 0.001 0.000 0.283 109 Q C -1.123 174.907 176.000 0.050 0.000 1.234 109 Q CA 0.776 56.608 55.803 0.049 0.000 0.877 109 Q CB -2.209 26.566 28.738 0.062 0.000 1.250 109 Q HN 0.485 nan 8.270 nan 0.000 0.481 110 N N -0.015 118.714 118.700 0.049 0.000 2.491 110 N HA 0.491 5.231 4.740 0.001 0.000 0.274 110 N C -1.464 174.077 175.510 0.052 0.000 1.023 110 N CA -0.301 52.791 53.050 0.069 0.000 0.902 110 N CB 1.536 40.077 38.487 0.089 0.000 1.267 110 N HN 0.010 nan 8.380 nan 0.000 0.503 111 V N 3.390 123.331 119.914 0.045 0.000 2.555 111 V HA 0.483 4.603 4.120 0.001 0.000 0.302 111 V C -0.267 175.829 176.094 0.003 0.000 1.038 111 V CA -0.898 61.410 62.300 0.013 0.000 0.887 111 V CB 1.828 33.655 31.823 0.008 0.000 0.991 111 V HN 0.483 nan 8.190 nan 0.000 0.434 112 L N 6.053 127.244 121.223 -0.053 0.000 2.296 112 L HA 0.704 5.044 4.340 0.001 0.000 0.286 112 L C -0.515 176.257 176.870 -0.164 0.000 1.023 112 L CA 0.065 54.833 54.840 -0.120 0.000 0.812 112 L CB 1.689 43.646 42.059 -0.171 0.000 1.223 112 L HN 0.452 nan 8.230 nan 0.000 0.421 113 V N 6.541 126.324 119.914 -0.218 0.000 2.417 113 V HA 0.463 4.584 4.120 0.001 0.000 0.291 113 V C -0.096 175.855 176.094 -0.238 0.000 1.024 113 V CA -0.575 61.551 62.300 -0.291 0.000 0.861 113 V CB 1.499 33.078 31.823 -0.405 0.000 0.985 113 V HN 0.596 nan 8.190 nan 0.000 0.436 114 L N 4.695 125.836 121.223 -0.137 0.000 2.307 114 L HA 0.981 5.321 4.340 0.001 0.000 0.284 114 L C 0.583 177.531 176.870 0.129 0.000 1.023 114 L CA -0.095 54.750 54.840 0.008 0.000 0.810 114 L CB 1.685 43.833 42.059 0.149 0.000 1.231 114 L HN 0.823 nan 8.230 nan 0.000 0.423 115 G N 0.440 109.309 108.800 0.114 0.000 2.548 115 G HA2 0.461 4.422 3.960 0.001 0.000 0.301 115 G HA3 0.461 4.422 3.960 0.001 0.000 0.301 115 G C -0.766 174.175 174.900 0.069 0.000 1.349 115 G CA -0.246 44.894 45.100 0.068 0.000 0.792 115 G HN 0.533 nan 8.290 nan 0.000 0.481 116 T N -2.080 112.493 114.554 0.032 0.000 2.766 116 T HA 0.285 4.635 4.350 0.001 0.000 0.295 116 T C 1.345 176.060 174.700 0.025 0.000 1.024 116 T CA 0.823 62.946 62.100 0.039 0.000 1.018 116 T CB 1.637 70.529 68.868 0.039 0.000 1.002 116 T HN 0.816 nan 8.240 nan 0.000 0.532 117 E N 0.925 121.137 120.200 0.019 0.000 2.070 117 E HA -0.159 4.191 4.350 0.001 0.000 0.197 117 E C 2.224 178.837 176.600 0.021 0.000 1.004 117 E CA 1.621 58.029 56.400 0.013 0.000 0.805 117 E CB -1.114 28.593 29.700 0.012 0.000 0.744 117 E HN 0.877 nan 8.360 nan 0.000 0.451 118 G N -0.100 108.719 108.800 0.031 0.000 2.446 118 G HA2 -0.296 3.665 3.960 0.001 0.000 0.217 118 G HA3 -0.296 3.665 3.960 0.001 0.000 0.217 118 G C 1.657 176.584 174.900 0.045 0.000 1.168 118 G CA 1.444 46.563 45.100 0.032 0.000 0.771 118 G HN 0.332 nan 8.290 nan 0.000 0.551 119 T N 1.638 116.230 114.554 0.064 0.000 2.708 119 T HA -0.083 4.267 4.350 0.001 0.000 0.266 119 T C 2.370 177.131 174.700 0.101 0.000 1.037 119 T CA 1.037 63.196 62.100 0.099 0.000 1.146 119 T CB -0.105 68.837 68.868 0.124 0.000 0.865 119 T HN 0.080 nan 8.240 nan 0.000 0.435 120 I N 1.471 122.077 120.570 0.061 0.000 2.179 120 I HA -0.109 4.061 4.170 0.001 0.000 0.242 120 I C 2.440 178.580 176.117 0.039 0.000 1.088 120 I CA 1.411 62.734 61.300 0.040 0.000 1.357 120 I CB -1.075 36.924 38.000 -0.002 0.000 1.051 120 I HN 0.288 nan 8.210 nan 0.000 0.409 121 K N 1.274 121.692 120.400 0.030 0.000 2.103 121 K HA -0.195 4.125 4.320 0.001 0.000 0.207 121 K C 2.276 178.889 176.600 0.022 0.000 1.048 121 K CA 1.940 58.240 56.287 0.021 0.000 0.930 121 K CB 0.019 32.527 32.500 0.012 0.000 0.716 121 K HN 0.394 nan 8.250 nan 0.000 0.444 122 S N 0.172 115.891 115.700 0.031 0.000 2.423 122 S HA -0.121 4.349 4.470 0.001 0.000 0.231 122 S C 0.421 175.037 174.600 0.027 0.000 1.014 122 S CA 1.219 59.434 58.200 0.025 0.000 0.965 122 S CB -0.262 62.959 63.200 0.034 0.000 0.785 122 S HN 0.473 nan 8.310 nan 0.000 0.495 123 E N -0.242 119.989 120.200 0.051 0.000 2.971 123 E HA -0.284 4.066 4.350 0.001 0.000 0.278 123 E C 1.109 177.739 176.600 0.049 0.000 1.009 123 E CA 0.365 56.796 56.400 0.051 0.000 0.862 123 E CB -1.993 27.717 29.700 0.017 0.000 1.436 123 E HN 0.734 nan 8.360 nan 0.000 0.434 124 A N -0.146 122.713 122.820 0.065 0.000 1.908 124 A HA -0.197 4.123 4.320 0.001 0.000 0.218 124 A C 1.629 179.245 177.584 0.052 0.000 1.181 124 A CA 1.800 53.853 52.037 0.027 0.000 0.627 124 A CB -0.519 18.498 19.000 0.029 0.000 0.818 124 A HN 0.408 nan 8.150 nan 0.000 0.445 125 Y N -0.565 119.780 120.300 0.075 0.000 2.145 125 Y HA -0.215 4.335 4.550 0.001 0.000 0.286 125 Y C 2.656 178.581 175.900 0.041 0.000 1.145 125 Y CA 2.094 60.239 58.100 0.075 0.000 1.148 125 Y CB -0.308 38.174 38.460 0.035 0.000 0.981 125 Y HN 0.292 nan 8.280 nan 0.000 0.507 126 R N -0.271 120.325 120.500 0.161 0.000 2.083 126 R HA -0.172 4.168 4.340 0.001 0.000 0.237 126 R C 2.018 178.321 176.300 0.005 0.000 1.137 126 R CA 2.142 58.276 56.100 0.057 0.000 0.951 126 R CB -0.466 29.845 30.300 0.019 0.000 0.851 126 R HN 0.265 nan 8.270 nan 0.000 0.434 127 T N 0.150 114.678 114.554 -0.044 0.000 2.708 127 T HA -0.136 4.214 4.350 0.001 0.000 0.266 127 T C 1.587 176.184 174.700 -0.171 0.000 1.037 127 T CA 1.322 63.337 62.100 -0.140 0.000 1.146 127 T CB -0.382 68.341 68.868 -0.241 0.000 0.865 127 T HN 0.388 nan 8.240 nan 0.000 0.435 128 H N 0.491 119.538 119.070 -0.038 0.000 2.389 128 H HA 0.121 4.677 4.556 0.000 0.000 0.299 128 H C 2.385 177.696 175.328 -0.027 0.000 1.081 128 H CA 0.955 56.974 56.048 -0.048 0.000 1.345 128 H CB -0.345 29.363 29.762 -0.091 0.000 1.393 128 H HN 0.338 nan 8.280 nan 0.000 0.520 129 I N 0.744 121.379 120.570 0.108 0.000 2.202 129 I HA -0.224 3.946 4.170 0.001 0.000 0.242 129 I C 2.345 178.473 176.117 0.018 0.000 1.091 129 I CA 0.960 62.302 61.300 0.070 0.000 1.368 129 I CB -0.067 37.982 38.000 0.081 0.000 1.058 129 I HN 0.050 nan 8.210 nan 0.000 0.410 130 K N 0.924 121.320 120.400 -0.008 0.000 2.097 130 K HA -0.126 4.194 4.320 0.001 0.000 0.206 130 K C 2.112 178.680 176.600 -0.055 0.000 1.049 130 K CA 1.239 57.499 56.287 -0.044 0.000 0.933 130 K CB -0.398 32.071 32.500 -0.051 0.000 0.717 130 K HN 0.358 nan 8.250 nan 0.000 0.442 131 R N 0.213 120.689 120.500 -0.040 0.000 2.152 131 R HA 0.019 4.359 4.340 0.001 0.000 0.232 131 R C 2.253 178.538 176.300 -0.026 0.000 1.117 131 R CA 0.947 57.025 56.100 -0.036 0.000 0.981 131 R CB -0.103 30.181 30.300 -0.027 0.000 0.870 131 R HN 0.195 nan 8.270 nan 0.000 0.451 132 I N -1.325 119.238 120.570 -0.013 0.000 2.729 132 I HA -0.038 4.133 4.170 0.001 0.000 0.256 132 I C 0.636 176.736 176.117 -0.028 0.000 1.115 132 I CA 0.501 61.795 61.300 -0.010 0.000 1.446 132 I CB 0.217 38.224 38.000 0.011 0.000 1.176 132 I HN 0.052 nan 8.210 nan 0.000 0.446 133 N N 1.900 120.578 118.700 -0.035 0.000 2.716 133 N HA 0.204 4.944 4.740 0.001 0.000 0.253 133 N C -2.047 173.387 175.510 -0.127 0.000 1.170 133 N CA -1.402 51.613 53.050 -0.058 0.000 0.807 133 N CB 1.425 39.924 38.487 0.020 0.000 1.183 133 N HN -0.101 nan 8.380 nan 0.000 0.524 134 P HA -0.159 nan 4.420 nan 0.000 0.228 134 P C 0.300 177.455 177.300 -0.242 0.000 1.151 134 P CA 1.099 64.036 63.100 -0.271 0.000 0.770 134 P CB 0.154 31.659 31.700 -0.325 0.000 0.786 135 H N -0.890 118.182 119.070 0.004 0.000 2.548 135 H HA 0.120 4.676 4.556 0.000 0.000 0.268 135 H C 0.709 176.040 175.328 0.005 0.000 0.975 135 H CA 0.066 56.117 56.048 0.005 0.000 1.195 135 H CB -0.272 29.494 29.762 0.007 0.000 1.397 135 H HN 0.033 nan 8.280 nan 0.000 0.572 136 V N 2.265 122.225 119.914 0.075 0.000 2.530 136 V HA 0.020 4.140 4.120 0.001 0.000 0.282 136 V C 0.695 176.795 176.094 0.010 0.000 1.048 136 V CA -0.461 61.869 62.300 0.049 0.000 0.997 136 V CB 1.904 33.750 31.823 0.038 0.000 0.987 136 V HN 0.260 nan 8.190 nan 0.000 0.477 137 E N 3.883 124.087 120.200 0.006 0.000 2.229 137 E HA 0.496 4.847 4.350 0.001 0.000 0.283 137 E C -1.365 175.163 176.600 -0.119 0.000 1.030 137 E CA -0.375 55.991 56.400 -0.056 0.000 0.836 137 E CB 1.491 31.193 29.700 0.003 0.000 1.068 137 E HN 0.511 nan 8.360 nan 0.000 0.401 138 V N 4.543 124.314 119.914 -0.238 0.000 2.604 138 V HA 0.366 4.486 4.120 0.001 0.000 0.305 138 V C -1.070 174.759 176.094 -0.443 0.000 1.043 138 V CA -0.808 61.359 62.300 -0.221 0.000 0.888 138 V CB 1.739 33.511 31.823 -0.085 0.000 0.995 138 V HN 0.728 nan 8.190 nan 0.000 0.429 139 H N 1.338 120.390 119.070 -0.031 0.000 2.689 139 H HA 0.689 5.246 4.556 0.001 0.000 0.346 139 H C 0.230 175.426 175.328 -0.220 0.000 1.037 139 H CA -0.173 55.828 56.048 -0.078 0.000 1.234 139 H CB 2.053 31.791 29.762 -0.041 0.000 1.572 139 H HN 0.936 nan 8.280 nan 0.000 0.524 140 G N 1.524 110.271 108.800 -0.089 0.000 2.415 140 G HA2 0.533 4.493 3.960 0.001 0.000 0.327 140 G HA3 0.533 4.493 3.960 0.001 0.000 0.327 140 G C -1.223 173.535 174.900 -0.237 0.000 1.182 140 G CA -0.577 44.423 45.100 -0.166 0.000 0.924 140 G HN 0.476 nan 8.290 nan 0.000 0.470 141 V N 1.437 121.164 119.914 -0.312 0.000 2.525 141 V HA 0.653 4.774 4.120 0.001 0.000 0.299 141 V C 0.530 176.503 176.094 -0.202 0.000 1.034 141 V CA -0.995 61.118 62.300 -0.313 0.000 0.863 141 V CB 1.299 32.770 31.823 -0.587 0.000 0.999 141 V HN 1.122 nan 8.190 nan 0.000 0.423 142 A N 3.250 125.993 122.820 -0.128 0.000 2.440 142 A HA 0.454 4.774 4.320 0.001 0.000 0.251 142 A C 0.199 177.662 177.584 -0.201 0.000 1.089 142 A CA -0.082 51.890 52.037 -0.109 0.000 0.779 142 A CB 0.102 19.069 19.000 -0.055 0.000 1.022 142 A HN 0.976 nan 8.150 nan 0.000 0.492 143 C N 4.395 123.538 119.300 -0.262 0.000 3.414 143 C HA 0.317 4.778 4.460 0.001 0.000 0.208 143 C C -1.437 173.364 174.990 -0.314 0.000 1.422 143 C CA -0.617 58.058 59.018 -0.573 0.000 1.437 143 C CB -0.272 26.643 27.740 -1.374 0.000 1.850 143 C HN 0.776 nan 8.230 nan 0.000 0.481 144 P HA -0.136 nan 4.420 nan 0.000 0.217 144 P C 1.681 178.993 177.300 0.021 0.000 1.151 144 P CA 1.805 64.888 63.100 -0.029 0.000 0.849 144 P CB 0.158 31.846 31.700 -0.021 0.000 0.787 145 G N -2.434 106.378 108.800 0.020 0.000 2.650 145 G HA2 -0.130 3.831 3.960 0.001 0.000 0.214 145 G HA3 -0.130 3.831 3.960 0.001 0.000 0.214 145 G C 1.278 176.348 174.900 0.284 0.000 1.136 145 G CA -0.143 45.033 45.100 0.127 0.000 0.789 145 G HN 0.251 nan 8.290 nan 0.000 0.536 146 F N 0.236 120.168 119.950 -0.031 0.000 2.146 146 F HA -0.112 4.415 4.527 0.000 0.000 0.298 146 F C 2.758 178.605 175.800 0.078 0.000 1.096 146 F CA 0.137 58.106 58.000 -0.051 0.000 1.275 146 F CB -0.078 38.738 39.000 -0.306 0.000 1.008 146 F HN -0.019 nan 8.300 nan 0.000 0.480 147 V N 0.717 120.810 119.914 0.299 0.000 2.255 147 V HA -0.225 3.895 4.120 0.001 0.000 0.247 147 V C -0.641 175.501 176.094 0.081 0.000 1.051 147 V CA 2.098 64.437 62.300 0.066 0.000 1.018 147 V CB -1.618 30.115 31.823 -0.150 0.000 0.641 147 V HN 0.154 nan 8.190 nan 0.000 0.445 148 P HA -0.141 nan 4.420 nan 0.000 0.217 148 P C 1.879 179.232 177.300 0.088 0.000 1.150 148 P CA 1.082 64.228 63.100 0.077 0.000 0.832 148 P CB -0.079 31.657 31.700 0.060 0.000 0.787 149 L N -0.390 120.887 121.223 0.090 0.000 2.012 149 L HA -0.157 4.184 4.340 0.001 0.000 0.210 149 L C 2.135 179.046 176.870 0.068 0.000 1.073 149 L CA 2.033 56.901 54.840 0.047 0.000 0.748 149 L CB -1.242 40.814 42.059 -0.005 0.000 0.891 149 L HN -0.174 nan 8.230 nan 0.000 0.431 150 V N -0.575 119.425 119.914 0.142 0.000 2.427 150 V HA -0.239 3.882 4.120 0.001 0.000 0.248 150 V C 2.609 178.860 176.094 0.262 0.000 1.051 150 V CA 1.718 64.149 62.300 0.219 0.000 1.048 150 V CB -0.523 31.518 31.823 0.363 0.000 0.666 150 V HN 0.459 nan 8.190 nan 0.000 0.456 151 E N 0.773 121.133 120.200 0.266 0.000 2.118 151 E HA -0.242 4.109 4.350 0.001 0.000 0.195 151 E C 2.041 178.723 176.600 0.136 0.000 0.992 151 E CA 1.464 58.005 56.400 0.235 0.000 0.804 151 E CB -0.107 29.704 29.700 0.185 0.000 0.741 151 E HN 0.852 nan 8.360 nan 0.000 0.458 152 Q N -0.316 119.532 119.800 0.081 0.000 2.282 152 Q HA 0.128 4.468 4.340 0.001 0.000 0.206 152 Q C 0.226 176.224 176.000 -0.003 0.000 0.878 152 Q CA 0.041 55.860 55.803 0.027 0.000 0.944 152 Q CB -0.338 28.403 28.738 0.005 0.000 1.100 152 Q HN 0.248 nan 8.270 nan 0.000 0.509 153 M N -0.845 118.760 119.600 0.010 0.000 2.233 153 M HA 0.481 4.961 4.480 0.001 0.000 0.355 153 M C 0.067 176.341 176.300 -0.044 0.000 1.191 153 M CA -0.593 54.663 55.300 -0.074 0.000 1.101 153 M CB 1.664 34.215 32.600 -0.081 0.000 1.592 153 M HN -0.140 nan 8.290 nan 0.000 0.461 154 R N 1.590 121.998 120.500 -0.153 0.000 2.161 154 R HA 0.137 4.477 4.340 0.001 0.000 0.213 154 R C -0.535 175.834 176.300 0.114 0.000 1.055 154 R CA 1.064 57.163 56.100 -0.002 0.000 0.996 154 R CB -0.057 30.269 30.300 0.043 0.000 0.901 154 R HN 0.861 nan 8.270 nan 0.000 0.456 155 Y N -4.648 115.690 120.300 0.063 0.000 2.750 155 Y HA 0.361 4.911 4.550 0.000 0.000 0.335 155 Y C -0.910 175.011 175.900 0.036 0.000 1.252 155 Y CA -1.674 56.458 58.100 0.052 0.000 1.064 155 Y CB 0.886 39.367 38.460 0.036 0.000 1.321 155 Y HN -0.308 nan 8.280 nan 0.000 0.451 156 S N 1.141 116.984 115.700 0.238 0.000 2.422 156 S HA 0.235 4.705 4.470 0.001 0.000 0.283 156 S C -0.990 173.737 174.600 0.211 0.000 1.163 156 S CA -0.273 58.001 58.200 0.123 0.000 1.054 156 S CB -0.683 62.569 63.200 0.087 0.000 0.967 156 S HN 0.699 nan 8.310 nan 0.000 0.499 157 D N 5.354 125.803 120.400 0.082 0.000 2.280 157 D HA 0.455 5.096 4.640 0.001 0.000 0.236 157 D C -1.639 174.694 176.300 0.055 0.000 1.082 157 D CA -2.204 51.876 54.000 0.135 0.000 0.834 157 D CB 1.550 42.390 40.800 0.066 0.000 1.100 157 D HN 0.201 nan 8.370 nan 0.000 0.486 158 P HA -0.159 nan 4.420 nan 0.000 0.216 158 P C 1.083 178.389 177.300 0.010 0.000 1.153 158 P CA 1.270 64.388 63.100 0.030 0.000 0.858 158 P CB 0.194 31.917 31.700 0.038 0.000 0.789 159 T N -0.423 114.142 114.554 0.018 0.000 2.674 159 T HA -0.108 4.242 4.350 0.001 0.000 0.265 159 T C 1.713 176.406 174.700 -0.012 0.000 1.039 159 T CA 1.130 63.233 62.100 0.004 0.000 1.150 159 T CB -0.665 68.210 68.868 0.013 0.000 0.864 159 T HN -0.046 nan 8.240 nan 0.000 0.427 160 I N 2.082 122.642 120.570 -0.016 0.000 2.277 160 I HA -0.089 4.081 4.170 0.001 0.000 0.243 160 I C 3.026 179.105 176.117 -0.062 0.000 1.094 160 I CA 1.680 62.959 61.300 -0.035 0.000 1.393 160 I CB -1.953 36.021 38.000 -0.044 0.000 1.078 160 I HN 0.426 nan 8.210 nan 0.000 0.417 161 T N -0.333 114.173 114.554 -0.080 0.000 2.759 161 T HA -0.163 4.187 4.350 0.001 0.000 0.269 161 T C 2.065 176.674 174.700 -0.152 0.000 1.042 161 T CA 1.837 63.852 62.100 -0.142 0.000 1.140 161 T CB -0.830 67.954 68.868 -0.140 0.000 0.864 161 T HN 0.418 nan 8.240 nan 0.000 0.455 162 S N 1.832 117.479 115.700 -0.088 0.000 2.383 162 S HA 0.004 4.474 4.470 0.001 0.000 0.227 162 S C 2.113 176.686 174.600 -0.045 0.000 1.026 162 S CA 0.916 59.078 58.200 -0.064 0.000 0.981 162 S CB -0.891 62.307 63.200 -0.002 0.000 0.818 162 S HN 0.578 nan 8.310 nan 0.000 0.472 163 I N 1.412 121.964 120.570 -0.029 0.000 2.142 163 I HA -0.135 4.035 4.170 0.001 0.000 0.240 163 I C 2.520 178.643 176.117 0.009 0.000 1.078 163 I CA 1.217 62.520 61.300 0.005 0.000 1.343 163 I CB -0.595 37.405 38.000 -0.001 0.000 1.046 163 I HN 0.214 nan 8.210 nan 0.000 0.405 164 V N 1.253 121.150 119.914 -0.028 0.000 2.287 164 V HA -0.290 3.830 4.120 0.001 0.000 0.248 164 V C 2.321 178.423 176.094 0.015 0.000 1.053 164 V CA 1.889 64.189 62.300 -0.001 0.000 1.027 164 V CB -0.443 31.365 31.823 -0.026 0.000 0.646 164 V HN 0.327 nan 8.190 nan 0.000 0.447 165 I N -0.686 119.801 120.570 -0.139 0.000 2.179 165 I HA -0.277 3.893 4.170 0.001 0.000 0.242 165 I C 2.604 178.492 176.117 -0.382 0.000 1.088 165 I CA 1.976 63.120 61.300 -0.259 0.000 1.357 165 I CB -0.659 36.997 38.000 -0.574 0.000 1.051 165 I HN 0.436 nan 8.210 nan 0.000 0.409 166 H N 0.914 119.733 119.070 -0.419 0.000 2.353 166 H HA -0.205 4.351 4.556 0.001 0.000 0.300 166 H C 2.150 177.457 175.328 -0.035 0.000 1.090 166 H CA 1.599 57.522 56.048 -0.209 0.000 1.327 166 H CB 0.040 29.830 29.762 0.047 0.000 1.383 166 H HN 0.334 nan 8.280 nan 0.000 0.508 167 Q N 0.211 120.023 119.800 0.020 0.000 2.226 167 Q HA -0.092 4.248 4.340 0.001 0.000 0.204 167 Q C 1.681 177.657 176.000 -0.040 0.000 0.975 167 Q CA 1.695 57.503 55.803 0.008 0.000 0.866 167 Q CB 0.132 28.901 28.738 0.052 0.000 0.915 167 Q HN 0.499 nan 8.270 nan 0.000 0.440 168 T N 0.360 114.888 114.554 -0.043 0.000 2.901 168 T HA 0.084 4.435 4.350 0.001 0.000 0.252 168 T C 1.511 176.196 174.700 -0.025 0.000 1.035 168 T CA 0.537 62.605 62.100 -0.053 0.000 1.142 168 T CB 0.086 68.900 68.868 -0.090 0.000 0.869 168 T HN 0.211 nan 8.240 nan 0.000 0.442 169 L N 1.735 122.934 121.223 -0.040 0.000 2.741 169 L HA 0.295 4.636 4.340 0.001 0.000 0.237 169 L C 2.076 179.078 176.870 0.220 0.000 1.178 169 L CA -0.165 54.765 54.840 0.151 0.000 0.973 169 L CB -0.214 41.928 42.059 0.137 0.000 1.255 169 L HN 0.310 nan 8.230 nan 0.000 0.498 170 K N 0.300 120.675 120.400 -0.043 0.000 2.074 170 K HA -0.197 4.123 4.320 0.001 0.000 0.209 170 K C 1.734 178.320 176.600 -0.023 0.000 1.048 170 K CA 1.399 57.583 56.287 -0.172 0.000 0.926 170 K CB -0.221 31.999 32.500 -0.468 0.000 0.713 170 K HN 0.106 nan 8.250 nan 0.000 0.444 171 R N -0.503 119.978 120.500 -0.032 0.000 2.316 171 R HA -0.021 4.320 4.340 0.001 0.000 0.202 171 R C 0.532 176.592 176.300 -0.399 0.000 1.029 171 R CA 1.167 57.127 56.100 -0.234 0.000 1.018 171 R CB -0.224 29.864 30.300 -0.353 0.000 0.888 171 R HN 0.480 nan 8.270 nan 0.000 0.471 172 W N -1.552 119.796 121.300 0.081 0.000 2.870 172 W HA 0.360 5.020 4.660 0.000 0.000 0.358 172 W C 1.564 178.253 176.519 0.283 0.000 1.043 172 W CA -0.868 56.564 57.345 0.144 0.000 1.692 172 W CB 0.146 29.713 29.460 0.178 0.000 1.100 172 W HN -0.053 nan 8.180 nan 0.000 0.557 173 R N 1.272 122.000 120.500 0.381 0.000 2.139 173 R HA -0.156 4.184 4.340 0.001 0.000 0.243 173 R C 0.795 177.228 176.300 0.220 0.000 1.145 173 R CA 1.661 57.894 56.100 0.222 0.000 0.976 173 R CB -0.166 30.070 30.300 -0.108 0.000 0.866 173 R HN 0.070 nan 8.270 nan 0.000 0.449 174 N N 0.467 119.244 118.700 0.128 0.000 2.234 174 N HA 0.007 4.747 4.740 0.001 0.000 0.227 174 N C -0.517 175.023 175.510 0.051 0.000 1.151 174 N CA 0.315 53.404 53.050 0.064 0.000 0.865 174 N CB 1.043 39.533 38.487 0.004 0.000 1.066 174 N HN 0.193 nan 8.380 nan 0.000 0.515 175 S N 0.131 115.897 115.700 0.110 0.000 2.563 175 S HA 0.025 4.496 4.470 0.001 0.000 0.269 175 S C 1.176 175.798 174.600 0.036 0.000 1.364 175 S CA -0.003 58.252 58.200 0.091 0.000 1.010 175 S CB 1.354 64.719 63.200 0.275 0.000 0.877 175 S HN 0.187 nan 8.310 nan 0.000 0.549 176 E N 0.810 121.031 120.200 0.034 0.000 2.216 176 E HA -0.040 4.310 4.350 0.001 0.000 0.192 176 E C 0.682 177.294 176.600 0.020 0.000 0.988 176 E CA 0.697 57.111 56.400 0.024 0.000 0.834 176 E CB -0.138 29.583 29.700 0.035 0.000 0.772 176 E HN 0.869 nan 8.360 nan 0.000 0.479 177 S N 2.446 118.169 115.700 0.039 0.000 2.593 177 S HA -0.076 4.394 4.470 0.001 0.000 0.300 177 S C 0.488 175.054 174.600 -0.057 0.000 1.267 177 S CA 0.131 58.339 58.200 0.012 0.000 1.065 177 S CB 0.572 63.783 63.200 0.018 0.000 0.807 177 S HN 0.164 nan 8.310 nan 0.000 0.499 178 D N 0.848 121.227 120.400 -0.035 0.000 2.349 178 D HA 0.123 4.763 4.640 0.001 0.000 0.214 178 D C -0.112 176.157 176.300 -0.051 0.000 1.063 178 D CA -0.108 53.864 54.000 -0.046 0.000 0.847 178 D CB -0.051 40.742 40.800 -0.011 0.000 0.933 178 D HN 0.498 nan 8.370 nan 0.000 0.513 179 T N -0.253 114.266 114.554 -0.059 0.000 2.916 179 T HA 0.539 4.889 4.350 0.001 0.000 0.298 179 T C -0.901 173.751 174.700 -0.081 0.000 1.031 179 T CA -0.666 61.409 62.100 -0.042 0.000 0.993 179 T CB 2.599 71.468 68.868 0.002 0.000 1.045 179 T HN -0.157 nan 8.240 nan 0.000 0.454 180 V N 3.719 123.593 119.914 -0.066 0.000 2.531 180 V HA 0.528 4.648 4.120 0.001 0.000 0.301 180 V C -0.481 175.615 176.094 0.004 0.000 1.034 180 V CA -0.844 61.415 62.300 -0.069 0.000 0.865 180 V CB 1.743 33.513 31.823 -0.090 0.000 0.995 180 V HN 0.810 nan 8.190 nan 0.000 0.424 181 I N 5.301 125.851 120.570 -0.034 0.000 2.321 181 I HA 0.349 4.520 4.170 0.001 0.000 0.291 181 I C -0.191 175.937 176.117 0.018 0.000 0.998 181 I CA -0.451 60.835 61.300 -0.023 0.000 1.227 181 I CB 1.429 39.338 38.000 -0.150 0.000 1.368 181 I HN 0.407 nan 8.210 nan 0.000 0.466 182 L N 6.881 128.187 121.223 0.137 0.000 2.404 182 L HA 0.256 4.596 4.340 0.001 0.000 0.277 182 L C 1.121 178.067 176.870 0.127 0.000 1.184 182 L CA -0.218 54.793 54.840 0.284 0.000 1.013 182 L CB -0.015 42.259 42.059 0.359 0.000 1.318 182 L HN 0.768 nan 8.230 nan 0.000 0.435 183 G N 1.904 110.703 108.800 -0.002 0.000 3.541 183 G HA2 0.290 4.250 3.960 0.001 0.000 0.253 183 G HA3 0.290 4.250 3.960 0.001 0.000 0.253 183 G C -0.335 174.473 174.900 -0.154 0.000 1.017 183 G CA -0.112 44.965 45.100 -0.039 0.000 1.832 183 G HN 0.613 nan 8.290 nan 0.000 0.649 184 C N 0.686 119.783 119.300 -0.339 0.000 3.181 184 C HA 0.489 4.949 4.460 0.001 0.000 0.362 184 C C 1.873 176.734 174.990 -0.216 0.000 1.125 184 C CA 0.208 58.942 59.018 -0.474 0.000 1.265 184 C CB 0.826 27.776 27.740 -1.317 0.000 1.632 184 C HN 0.619 nan 8.230 nan 0.000 0.525 185 T N 0.814 115.374 114.554 0.009 0.000 2.759 185 T HA -0.214 4.136 4.350 0.001 0.000 0.269 185 T C 1.147 175.924 174.700 0.128 0.000 1.042 185 T CA 2.331 64.492 62.100 0.102 0.000 1.140 185 T CB -0.469 68.489 68.868 0.151 0.000 0.864 185 T HN 0.911 nan 8.240 nan 0.000 0.455 186 H N -0.142 118.982 119.070 0.089 0.000 2.470 186 H HA 0.185 4.742 4.556 0.001 0.000 0.289 186 H C 1.749 177.271 175.328 0.323 0.000 1.033 186 H CA 0.768 56.954 56.048 0.229 0.000 1.331 186 H CB -0.519 29.428 29.762 0.309 0.000 1.414 186 H HN 0.358 nan 8.280 nan 0.000 0.545 187 Y N 0.124 120.561 120.300 0.228 0.000 2.384 187 Y HA -0.062 4.488 4.550 0.001 0.000 0.289 187 Y C -0.668 175.294 175.900 0.103 0.000 1.152 187 Y CA -0.096 58.105 58.100 0.167 0.000 1.258 187 Y CB -1.678 36.904 38.460 0.203 0.000 0.979 187 Y HN 0.319 nan 8.280 nan 0.000 0.549 188 P HA -0.142 nan 4.420 nan 0.000 0.219 188 P C 1.646 178.971 177.300 0.043 0.000 1.146 188 P CA 1.085 64.253 63.100 0.114 0.000 0.808 188 P CB 0.041 31.731 31.700 -0.016 0.000 0.779 189 L N -1.642 119.570 121.223 -0.019 0.000 2.456 189 L HA -0.045 4.295 4.340 0.001 0.000 0.224 189 L C 1.624 178.494 176.870 0.001 0.000 1.148 189 L CA 1.565 56.366 54.840 -0.065 0.000 0.825 189 L CB -1.132 40.883 42.059 -0.073 0.000 0.937 189 L HN 0.139 nan 8.230 nan 0.000 0.450 190 L N -2.997 118.242 121.223 0.027 0.000 2.857 190 L HA 0.016 4.357 4.340 0.001 0.000 0.249 190 L C 1.854 178.735 176.870 0.018 0.000 1.172 190 L CA -0.283 54.526 54.840 -0.052 0.000 0.980 190 L CB -0.219 41.695 42.059 -0.242 0.000 1.299 190 L HN 0.036 nan 8.230 nan 0.000 0.535 191 Y N 1.878 122.176 120.300 -0.004 0.000 1.993 191 Y HA -0.421 4.130 4.550 0.000 0.000 0.267 191 Y C 2.693 178.640 175.900 0.079 0.000 1.155 191 Y CA 2.393 60.518 58.100 0.042 0.000 1.105 191 Y CB 0.079 38.545 38.460 0.010 0.000 0.960 191 Y HN 0.081 nan 8.280 nan 0.000 0.486 192 K N -0.482 120.057 120.400 0.232 0.000 2.044 192 K HA -0.194 4.126 4.320 0.001 0.000 0.210 192 K C -0.700 175.957 176.600 0.094 0.000 1.049 192 K CA 2.069 58.455 56.287 0.164 0.000 0.927 192 K CB -1.158 31.443 32.500 0.168 0.000 0.713 192 K HN 0.261 nan 8.250 nan 0.000 0.443 193 P HA -0.152 nan 4.420 nan 0.000 0.215 193 P C 1.141 178.419 177.300 -0.037 0.000 1.153 193 P CA 1.333 64.423 63.100 -0.016 0.000 0.853 193 P CB 0.050 31.698 31.700 -0.087 0.000 0.788 194 I N -2.717 117.811 120.570 -0.070 0.000 2.252 194 I HA -0.248 3.923 4.170 0.001 0.000 0.245 194 I C 2.386 178.549 176.117 0.077 0.000 1.102 194 I CA 1.231 62.504 61.300 -0.046 0.000 1.385 194 I CB -0.576 37.413 38.000 -0.017 0.000 1.064 194 I HN -0.075 nan 8.210 nan 0.000 0.414 195 Y N 2.185 122.423 120.300 -0.103 0.000 2.097 195 Y HA -0.323 4.228 4.550 0.000 0.000 0.282 195 Y C 2.218 178.144 175.900 0.044 0.000 1.152 195 Y CA 1.907 59.969 58.100 -0.064 0.000 1.136 195 Y CB -0.313 38.000 38.460 -0.246 0.000 0.975 195 Y HN 0.201 nan 8.280 nan 0.000 0.498 196 D N -1.109 119.330 120.400 0.064 0.000 2.178 196 D HA -0.215 4.425 4.640 0.001 0.000 0.202 196 D C 1.915 178.187 176.300 -0.046 0.000 0.974 196 D CA 1.313 55.311 54.000 -0.004 0.000 0.841 196 D CB -0.783 40.064 40.800 0.080 0.000 0.953 196 D HN 0.487 nan 8.370 nan 0.000 0.478 197 Y N 0.484 120.672 120.300 -0.187 0.000 2.256 197 Y HA -0.194 4.357 4.550 0.001 0.000 0.288 197 Y C 1.442 177.146 175.900 -0.326 0.000 1.155 197 Y CA 1.294 59.221 58.100 -0.287 0.000 1.203 197 Y CB -0.500 37.693 38.460 -0.444 0.000 0.980 197 Y HN -0.108 nan 8.280 nan 0.000 0.530 198 F N -0.173 119.695 119.950 -0.136 0.000 2.692 198 F HA 0.250 4.777 4.527 0.001 0.000 0.303 198 F C 1.804 177.453 175.800 -0.251 0.000 1.114 198 F CA 0.306 58.179 58.000 -0.213 0.000 1.361 198 F CB -0.074 38.850 39.000 -0.126 0.000 1.063 198 F HN 0.144 nan 8.300 nan 0.000 0.550 199 G N 0.531 109.252 108.800 -0.131 0.000 2.187 199 G HA2 -0.221 3.740 3.960 0.001 0.000 0.261 199 G HA3 -0.221 3.740 3.960 0.001 0.000 0.261 199 G C 1.265 176.035 174.900 -0.217 0.000 1.000 199 G CA 0.227 45.244 45.100 -0.140 0.000 0.718 199 G HN 1.073 nan 8.290 nan 0.000 0.519 200 G N -0.917 107.597 108.800 -0.477 0.000 2.162 200 G HA2 -0.336 3.624 3.960 0.001 0.000 0.260 200 G HA3 -0.336 3.624 3.960 0.001 0.000 0.260 200 G C 1.027 175.732 174.900 -0.325 0.000 0.976 200 G CA 1.450 46.065 45.100 -0.809 0.000 0.655 200 G HN 0.956 nan 8.290 nan 0.000 0.533 201 K N -0.208 120.082 120.400 -0.183 0.000 2.365 201 K HA 0.066 4.386 4.320 0.001 0.000 0.199 201 K C 1.038 177.590 176.600 -0.080 0.000 1.045 201 K CA 0.764 57.001 56.287 -0.084 0.000 0.962 201 K CB 0.087 32.556 32.500 -0.052 0.000 0.759 201 K HN 0.386 nan 8.250 nan 0.000 0.469 202 K N 0.865 121.192 120.400 -0.122 0.000 2.259 202 K HA 0.239 4.560 4.320 0.001 0.000 0.252 202 K C -0.699 175.919 176.600 0.030 0.000 0.936 202 K CA -0.526 55.697 56.287 -0.107 0.000 0.810 202 K CB 2.097 34.413 32.500 -0.307 0.000 1.143 202 K HN -0.241 nan 8.250 nan 0.000 0.427 203 T N 1.805 116.396 114.554 0.062 0.000 2.794 203 T HA 0.159 4.509 4.350 0.001 0.000 0.296 203 T C -0.094 174.684 174.700 0.130 0.000 0.949 203 T CA -0.476 61.711 62.100 0.146 0.000 1.101 203 T CB 0.523 69.454 68.868 0.105 0.000 0.905 203 T HN 0.170 nan 8.240 nan 0.000 0.516 204 V N 5.801 125.832 119.914 0.196 0.000 2.370 204 V HA 0.422 4.543 4.120 0.001 0.000 0.279 204 V C 0.184 176.424 176.094 0.245 0.000 1.029 204 V CA -0.732 61.661 62.300 0.155 0.000 0.870 204 V CB 0.931 32.729 31.823 -0.043 0.000 0.984 204 V HN 0.765 nan 8.190 nan 0.000 0.451 205 I N 3.712 124.395 120.570 0.189 0.000 2.354 205 I HA 0.355 4.526 4.170 0.001 0.000 0.292 205 I C 0.370 176.607 176.117 0.199 0.000 0.989 205 I CA -0.046 61.364 61.300 0.183 0.000 1.188 205 I CB 1.839 39.913 38.000 0.123 0.000 1.342 205 I HN 0.616 nan 8.210 nan 0.000 0.457 206 S N 3.629 119.445 115.700 0.192 0.000 2.457 206 S HA 0.227 4.697 4.470 0.001 0.000 0.289 206 S C 1.058 175.724 174.600 0.110 0.000 1.163 206 S CA -0.528 57.768 58.200 0.160 0.000 1.078 206 S CB 1.265 64.529 63.200 0.107 0.000 0.987 206 S HN 0.656 nan 8.310 nan 0.000 0.482 207 S N 4.353 120.120 115.700 0.112 0.000 2.356 207 S HA -0.048 4.422 4.470 0.001 0.000 0.223 207 S C 2.071 176.711 174.600 0.066 0.000 1.032 207 S CA 1.485 59.745 58.200 0.099 0.000 1.005 207 S CB -0.852 62.412 63.200 0.108 0.000 0.867 207 S HN 0.928 nan 8.310 nan 0.000 0.449 208 G N 1.787 110.617 108.800 0.051 0.000 2.446 208 G HA2 -0.189 3.771 3.960 0.001 0.000 0.217 208 G HA3 -0.189 3.771 3.960 0.001 0.000 0.217 208 G C 1.413 176.325 174.900 0.020 0.000 1.168 208 G CA 1.024 46.143 45.100 0.032 0.000 0.771 208 G HN 0.412 nan 8.290 nan 0.000 0.551 209 L N 0.573 121.801 121.223 0.009 0.000 2.012 209 L HA -0.060 4.280 4.340 0.001 0.000 0.210 209 L C 2.627 179.506 176.870 0.015 0.000 1.073 209 L CA 2.125 56.963 54.840 -0.003 0.000 0.748 209 L CB -0.340 41.706 42.059 -0.022 0.000 0.891 209 L HN 0.143 nan 8.230 nan 0.000 0.431 210 E N -0.967 119.251 120.200 0.030 0.000 2.107 210 E HA -0.120 4.230 4.350 0.001 0.000 0.191 210 E C 2.149 178.766 176.600 0.028 0.000 0.982 210 E CA 1.545 57.965 56.400 0.034 0.000 0.809 210 E CB -0.601 29.129 29.700 0.049 0.000 0.756 210 E HN 0.527 nan 8.360 nan 0.000 0.459 211 T N 1.387 115.959 114.554 0.030 0.000 2.777 211 T HA -0.062 4.288 4.350 0.001 0.000 0.266 211 T C 1.967 176.681 174.700 0.023 0.000 1.040 211 T CA 1.346 63.460 62.100 0.023 0.000 1.141 211 T CB -0.174 68.711 68.868 0.028 0.000 0.868 211 T HN 0.265 nan 8.240 nan 0.000 0.444 212 A N 1.732 124.567 122.820 0.026 0.000 1.940 212 A HA -0.137 4.183 4.320 0.001 0.000 0.219 212 A C 2.275 179.879 177.584 0.033 0.000 1.176 212 A CA 1.898 53.952 52.037 0.028 0.000 0.631 212 A CB -0.574 18.441 19.000 0.024 0.000 0.814 212 A HN 0.448 nan 8.150 nan 0.000 0.446 213 R N -0.365 120.153 120.500 0.029 0.000 2.075 213 R HA -0.151 4.189 4.340 0.001 0.000 0.232 213 R C 2.121 178.441 176.300 0.034 0.000 1.126 213 R CA 1.785 57.905 56.100 0.033 0.000 0.963 213 R CB -0.290 30.026 30.300 0.026 0.000 0.858 213 R HN 0.640 nan 8.270 nan 0.000 0.435 214 E N -0.398 119.815 120.200 0.022 0.000 2.150 214 E HA -0.121 4.229 4.350 0.001 0.000 0.193 214 E C 1.802 178.412 176.600 0.018 0.000 0.985 214 E CA 1.018 57.426 56.400 0.014 0.000 0.814 214 E CB 0.202 29.900 29.700 -0.002 0.000 0.752 214 E HN 0.193 nan 8.360 nan 0.000 0.466 215 V N 0.196 120.121 119.914 0.019 0.000 2.343 215 V HA -0.264 3.856 4.120 0.001 0.000 0.247 215 V C 2.373 178.472 176.094 0.008 0.000 1.051 215 V CA 1.904 64.211 62.300 0.011 0.000 1.036 215 V CB -0.544 31.288 31.823 0.014 0.000 0.654 215 V HN 0.328 nan 8.190 nan 0.000 0.451 216 S N -0.155 115.574 115.700 0.049 0.000 2.359 216 S HA -0.224 4.246 4.470 0.001 0.000 0.224 216 S C 2.136 176.800 174.600 0.106 0.000 1.035 216 S CA 1.784 60.054 58.200 0.117 0.000 1.018 216 S CB -0.373 62.919 63.200 0.153 0.000 0.876 216 S HN 0.626 nan 8.310 nan 0.000 0.448 217 A N 1.124 123.994 122.820 0.083 0.000 1.933 217 A HA 0.046 4.367 4.320 0.001 0.000 0.218 217 A C 2.272 179.913 177.584 0.095 0.000 1.175 217 A CA 1.363 53.452 52.037 0.087 0.000 0.628 217 A CB -0.759 18.268 19.000 0.046 0.000 0.814 217 A HN 0.589 nan 8.150 nan 0.000 0.444 218 L N -0.641 120.618 121.223 0.061 0.000 2.056 218 L HA -0.128 4.212 4.340 0.001 0.000 0.207 218 L C 2.463 179.350 176.870 0.028 0.000 1.078 218 L CA 1.085 55.986 54.840 0.101 0.000 0.749 218 L CB -0.262 41.830 42.059 0.055 0.000 0.901 218 L HN 0.418 nan 8.230 nan 0.000 0.433 219 L N -1.154 119.983 121.223 -0.144 0.000 2.083 219 L HA -0.218 4.122 4.340 0.001 0.000 0.209 219 L C 2.466 179.154 176.870 -0.302 0.000 1.083 219 L CA 1.446 56.057 54.840 -0.380 0.000 0.752 219 L CB -0.836 40.713 42.059 -0.850 0.000 0.899 219 L HN 0.253 nan 8.230 nan 0.000 0.433 220 T N -0.160 114.347 114.554 -0.078 0.000 2.701 220 T HA -0.198 4.153 4.350 0.001 0.000 0.263 220 T C 1.626 176.415 174.700 0.149 0.000 1.040 220 T CA 1.380 63.590 62.100 0.183 0.000 1.147 220 T CB -0.369 68.660 68.868 0.268 0.000 0.865 220 T HN 0.240 nan 8.240 nan 0.000 0.426 221 F N 3.100 123.052 119.950 0.004 0.000 2.120 221 F HA -0.176 4.352 4.527 0.000 0.000 0.300 221 F C 2.262 178.055 175.800 -0.011 0.000 1.095 221 F CA 1.709 59.708 58.000 -0.002 0.000 1.249 221 F CB -0.709 38.285 39.000 -0.011 0.000 0.995 221 F HN 0.208 nan 8.300 nan 0.000 0.480 222 S N -0.755 114.768 115.700 -0.294 0.000 2.577 222 S HA 0.108 4.579 4.470 0.001 0.000 0.219 222 S C 0.414 174.895 174.600 -0.199 0.000 0.962 222 S CA 0.108 58.067 58.200 -0.401 0.000 0.921 222 S CB -0.766 62.247 63.200 -0.311 0.000 0.789 222 S HN 0.521 nan 8.310 nan 0.000 0.497 223 N N 2.101 120.739 118.700 -0.103 0.000 2.714 223 N HA -0.130 4.611 4.740 0.001 0.000 0.253 223 N C -0.568 174.918 175.510 -0.039 0.000 1.024 223 N CA 0.990 54.022 53.050 -0.029 0.000 0.726 223 N CB -1.151 37.316 38.487 -0.032 0.000 0.908 223 N HN 0.742 nan 8.380 nan 0.000 0.542 224 E N -0.394 119.757 120.200 -0.082 0.000 2.887 224 E HA 0.077 4.428 4.350 0.001 0.000 0.206 224 E C -0.256 176.298 176.600 -0.078 0.000 0.983 224 E CA -0.387 55.965 56.400 -0.079 0.000 1.141 224 E CB 0.566 30.204 29.700 -0.102 0.000 1.061 224 E HN 0.344 nan 8.360 nan 0.000 0.468 225 H N 1.174 120.243 119.070 -0.003 0.000 2.897 225 H HA 0.171 4.727 4.556 0.000 0.000 0.347 225 H C 0.486 175.815 175.328 0.000 0.000 1.068 225 H CA 0.242 56.293 56.048 0.005 0.000 1.426 225 H CB 0.913 30.684 29.762 0.015 0.000 1.410 225 H HN 0.181 nan 8.280 nan 0.000 0.597 226 A N 3.085 125.978 122.820 0.122 0.000 2.366 226 A HA 0.274 4.594 4.320 0.001 0.000 0.249 226 A C 0.585 178.212 177.584 0.072 0.000 1.084 226 A CA -0.219 51.854 52.037 0.060 0.000 0.794 226 A CB 0.156 19.170 19.000 0.024 0.000 1.034 226 A HN 0.788 nan 8.150 nan 0.000 0.491 227 S N 0.081 115.809 115.700 0.047 0.000 2.634 227 S HA 0.362 4.833 4.470 0.001 0.000 0.261 227 S C -0.014 174.626 174.600 0.067 0.000 1.271 227 S CA -0.341 57.898 58.200 0.065 0.000 0.985 227 S CB 0.005 63.238 63.200 0.056 0.000 0.968 227 S HN 0.837 nan 8.310 nan 0.000 0.568 228 Y N 1.084 121.380 120.300 -0.006 0.000 2.811 228 Y HA 0.254 4.804 4.550 0.001 0.000 0.334 228 Y C -0.088 175.799 175.900 -0.021 0.000 1.247 228 Y CA 0.769 58.859 58.100 -0.016 0.000 1.526 228 Y CB -0.029 38.416 38.460 -0.025 0.000 1.284 228 Y HN 0.714 nan 8.280 nan 0.000 0.586 229 T N 7.032 121.017 114.554 -0.948 0.000 3.050 229 T HA 0.113 4.463 4.350 0.001 0.000 0.310 229 T C 0.553 174.686 174.700 -0.945 0.000 0.978 229 T CA -0.595 61.084 62.100 -0.702 0.000 1.013 229 T CB 1.348 70.023 68.868 -0.323 0.000 1.000 229 T HN 0.859 nan 8.240 nan 0.000 0.447 230 E N 1.764 121.472 120.200 -0.820 0.000 2.031 230 E HA -0.147 4.203 4.350 0.001 0.000 0.193 230 E C -0.040 176.183 176.600 -0.627 0.000 0.994 230 E CA 1.144 57.162 56.400 -0.637 0.000 0.800 230 E CB 0.225 29.691 29.700 -0.390 0.000 0.752 230 E HN 0.558 nan 8.360 nan 0.000 0.447 231 H N 0.143 119.122 119.070 -0.152 0.000 2.716 231 H HA 0.312 4.868 4.556 0.001 0.000 0.260 231 H C -2.406 172.816 175.328 -0.176 0.000 1.280 231 H CA -2.245 53.733 56.048 -0.117 0.000 1.506 231 H CB 0.912 30.636 29.762 -0.063 0.000 1.514 231 H HN 0.143 nan 8.280 nan 0.000 0.502 232 P HA -0.035 nan 4.420 nan 0.000 0.265 232 P C 0.130 177.175 177.300 -0.425 0.000 1.193 232 P CA 0.072 62.970 63.100 -0.337 0.000 0.765 232 P CB 0.935 32.346 31.700 -0.481 0.000 0.823 233 D N 2.483 122.746 120.400 -0.229 0.000 2.631 233 D HA 0.051 4.691 4.640 0.001 0.000 0.227 233 D C 0.365 176.637 176.300 -0.047 0.000 1.146 233 D CA 0.022 53.958 54.000 -0.107 0.000 1.009 233 D CB -0.324 40.475 40.800 -0.002 0.000 1.057 233 D HN 0.381 nan 8.370 nan 0.000 0.509 234 H N 1.060 120.168 119.070 0.062 0.000 2.948 234 H HA 0.214 4.770 4.556 0.000 0.000 0.351 234 H C 0.840 176.072 175.328 -0.161 0.000 1.079 234 H CA 0.509 56.542 56.048 -0.025 0.000 1.407 234 H CB 1.005 30.755 29.762 -0.021 0.000 1.373 234 H HN 0.114 nan 8.280 nan 0.000 0.605 235 R N 1.555 121.851 120.500 -0.339 0.000 2.686 235 R HA 0.397 4.738 4.340 0.001 0.000 0.283 235 R C -1.130 174.681 176.300 -0.816 0.000 0.978 235 R CA -0.680 55.055 56.100 -0.608 0.000 0.897 235 R CB 1.567 31.250 30.300 -1.027 0.000 1.192 235 R HN 0.297 nan 8.270 nan 0.000 0.457 236 F N 2.373 121.955 119.950 -0.614 0.000 2.507 236 F HA 0.545 5.073 4.527 0.001 0.000 0.325 236 F C -0.536 174.886 175.800 -0.629 0.000 1.116 236 F CA -0.706 57.075 58.000 -0.365 0.000 0.930 236 F CB 1.242 40.144 39.000 -0.163 0.000 1.146 236 F HN 0.276 nan 8.300 nan 0.000 0.447 237 F N 1.555 121.575 119.950 0.116 0.000 2.563 237 F HA 0.859 5.386 4.527 0.000 0.000 0.316 237 F C -0.133 175.714 175.800 0.078 0.000 1.076 237 F CA -1.147 56.882 58.000 0.049 0.000 0.921 237 F CB 1.979 40.960 39.000 -0.031 0.000 1.209 237 F HN 0.560 nan 8.300 nan 0.000 0.462 238 A N 0.031 122.989 122.820 0.229 0.000 2.549 238 A HA 0.615 4.935 4.320 0.001 0.000 0.297 238 A C -0.231 177.417 177.584 0.107 0.000 1.061 238 A CA -0.619 51.505 52.037 0.145 0.000 0.690 238 A CB 1.115 20.181 19.000 0.110 0.000 1.287 238 A HN 0.850 nan 8.150 nan 0.000 0.402 239 T N -0.831 113.767 114.554 0.073 0.000 3.327 239 T HA 0.558 4.908 4.350 0.001 0.000 0.241 239 T C 0.573 175.295 174.700 0.036 0.000 0.907 239 T CA 0.428 62.557 62.100 0.048 0.000 0.931 239 T CB -0.633 68.248 68.868 0.023 0.000 1.112 239 T HN 1.998 nan 8.240 nan 0.000 0.589 240 G N 0.298 109.124 108.800 0.042 0.000 2.340 240 G HA2 0.364 4.325 3.960 0.001 0.000 0.299 240 G HA3 0.364 4.325 3.960 0.001 0.000 0.299 240 G C -1.907 173.012 174.900 0.031 0.000 1.291 240 G CA -0.964 44.155 45.100 0.032 0.000 0.841 240 G HN 0.264 nan 8.290 nan 0.000 0.500 241 D N -0.069 120.346 120.400 0.024 0.000 2.520 241 D HA 0.295 4.936 4.640 0.001 0.000 0.243 241 D C 1.875 178.188 176.300 0.021 0.000 1.160 241 D CA 1.082 55.093 54.000 0.019 0.000 0.877 241 D CB 0.970 41.779 40.800 0.014 0.000 1.150 241 D HN 0.558 nan 8.370 nan 0.000 0.494 242 T N -0.225 114.334 114.554 0.009 0.000 3.129 242 T HA -0.042 4.308 4.350 0.001 0.000 0.251 242 T C 1.689 176.374 174.700 -0.025 0.000 1.117 242 T CA 0.450 62.545 62.100 -0.008 0.000 1.034 242 T CB -0.144 68.711 68.868 -0.021 0.000 0.968 242 T HN 0.333 nan 8.240 nan 0.000 0.526 243 T N 1.436 115.986 114.554 -0.006 0.000 2.570 243 T HA -0.237 4.113 4.350 0.001 0.000 0.266 243 T C 1.542 176.245 174.700 0.005 0.000 1.071 243 T CA 1.934 64.030 62.100 -0.007 0.000 1.172 243 T CB -0.737 68.136 68.868 0.008 0.000 0.864 243 T HN 0.676 nan 8.240 nan 0.000 0.421 244 H N 0.379 119.400 119.070 -0.082 0.000 2.267 244 H HA -0.027 4.529 4.556 0.001 0.000 0.297 244 H C 2.540 177.771 175.328 -0.162 0.000 1.080 244 H CA 1.725 57.708 56.048 -0.110 0.000 1.278 244 H CB -0.346 29.363 29.762 -0.089 0.000 1.365 244 H HN 0.313 nan 8.280 nan 0.000 0.489 245 I N 0.616 121.066 120.570 -0.200 0.000 2.335 245 I HA -0.261 3.910 4.170 0.001 0.000 0.251 245 I C 1.976 177.891 176.117 -0.337 0.000 1.129 245 I CA 1.587 62.699 61.300 -0.315 0.000 1.402 245 I CB -0.168 37.748 38.000 -0.141 0.000 1.069 245 I HN 0.296 nan 8.210 nan 0.000 0.424 246 T N 0.819 115.228 114.554 -0.242 0.000 2.746 246 T HA -0.175 4.176 4.350 0.001 0.000 0.267 246 T C 1.555 176.089 174.700 -0.277 0.000 1.039 246 T CA 2.052 63.999 62.100 -0.254 0.000 1.142 246 T CB -0.492 68.275 68.868 -0.169 0.000 0.866 246 T HN 0.539 nan 8.240 nan 0.000 0.444 247 N N 0.658 119.209 118.700 -0.249 0.000 2.084 247 N HA -0.045 4.695 4.740 0.001 0.000 0.190 247 N C 1.730 177.033 175.510 -0.345 0.000 1.030 247 N CA 0.821 53.730 53.050 -0.233 0.000 0.849 247 N CB -0.105 38.292 38.487 -0.151 0.000 1.012 247 N HN 0.189 nan 8.380 nan 0.000 0.423 248 I N 1.579 121.821 120.570 -0.546 0.000 2.286 248 I HA -0.204 3.966 4.170 0.001 0.000 0.248 248 I C 2.113 177.857 176.117 -0.623 0.000 1.115 248 I CA 1.161 61.986 61.300 -0.792 0.000 1.392 248 I CB -0.900 36.408 38.000 -1.154 0.000 1.065 248 I HN 0.219 nan 8.210 nan 0.000 0.418 249 I N 0.692 120.962 120.570 -0.500 0.000 2.286 249 I HA -0.305 3.865 4.170 0.001 0.000 0.248 249 I C 2.539 178.487 176.117 -0.282 0.000 1.115 249 I CA 1.200 62.241 61.300 -0.432 0.000 1.392 249 I CB -0.293 37.331 38.000 -0.627 0.000 1.065 249 I HN 0.151 nan 8.210 nan 0.000 0.418 250 K N 1.379 121.630 120.400 -0.249 0.000 2.076 250 K HA -0.187 4.134 4.320 0.001 0.000 0.204 250 K C 1.984 178.536 176.600 -0.079 0.000 1.051 250 K CA 1.466 57.663 56.287 -0.150 0.000 0.949 250 K CB -0.186 32.232 32.500 -0.137 0.000 0.726 250 K HN 0.287 nan 8.250 nan 0.000 0.443 251 E N -1.353 118.790 120.200 -0.096 0.000 2.106 251 E HA -0.155 4.195 4.350 0.001 0.000 0.192 251 E C 1.007 177.750 176.600 0.239 0.000 0.984 251 E CA 1.093 57.508 56.400 0.025 0.000 0.806 251 E CB -0.013 29.665 29.700 -0.038 0.000 0.750 251 E HN 0.379 nan 8.360 nan 0.000 0.458 252 W N -0.133 121.099 121.300 -0.113 0.000 2.630 252 W HA 0.225 4.885 4.660 0.001 0.000 0.275 252 W C 1.773 178.233 176.519 -0.099 0.000 1.192 252 W CA 0.107 57.390 57.345 -0.103 0.000 1.410 252 W CB -0.207 29.177 29.460 -0.126 0.000 1.075 252 W HN 0.026 nan 8.180 nan 0.000 0.581 253 L N 0.770 122.057 121.223 0.107 0.000 2.640 253 L HA 0.152 4.492 4.340 0.001 0.000 0.230 253 L C 0.512 177.383 176.870 0.002 0.000 1.123 253 L CA 0.145 55.001 54.840 0.027 0.000 0.900 253 L CB -0.752 41.294 42.059 -0.023 0.000 1.146 253 L HN -0.039 nan 8.230 nan 0.000 0.484 254 N N 1.175 119.875 118.700 -0.001 0.000 2.714 254 N HA -0.222 4.518 4.740 0.001 0.000 0.252 254 N C -1.088 174.404 175.510 -0.029 0.000 1.014 254 N CA 0.450 53.493 53.050 -0.012 0.000 0.735 254 N CB -0.714 37.777 38.487 0.006 0.000 0.924 254 N HN 0.141 nan 8.380 nan 0.000 0.540 255 L N 0.560 121.740 121.223 -0.071 0.000 2.409 255 L HA 0.483 4.823 4.340 0.001 0.000 0.272 255 L C -0.292 176.493 176.870 -0.143 0.000 0.980 255 L CA -0.646 54.144 54.840 -0.084 0.000 0.826 255 L CB 1.872 43.884 42.059 -0.079 0.000 1.268 255 L HN 0.303 nan 8.230 nan 0.000 0.407 256 S N 3.214 118.848 115.700 -0.110 0.000 2.423 256 S HA 0.805 5.275 4.470 0.001 0.000 0.317 256 S C -0.231 174.292 174.600 -0.127 0.000 1.065 256 S CA -0.592 57.533 58.200 -0.125 0.000 1.111 256 S CB 0.880 64.028 63.200 -0.086 0.000 0.968 256 S HN 0.528 nan 8.310 nan 0.000 0.474 257 V N 0.410 120.212 119.914 -0.186 0.000 3.164 257 V HA 0.738 4.859 4.120 0.001 0.000 0.313 257 V C -0.690 175.315 176.094 -0.148 0.000 1.188 257 V CA -1.345 60.860 62.300 -0.158 0.000 1.058 257 V CB 1.755 33.451 31.823 -0.212 0.000 1.110 257 V HN 0.756 nan 8.190 nan 0.000 0.453 258 N N 0.628 119.264 118.700 -0.107 0.000 2.546 258 N HA 0.445 5.186 4.740 0.001 0.000 0.238 258 N C -0.882 174.561 175.510 -0.112 0.000 0.984 258 N CA -0.361 52.630 53.050 -0.098 0.000 0.935 258 N CB 1.135 39.578 38.487 -0.074 0.000 1.122 258 N HN 0.713 nan 8.380 nan 0.000 0.510 259 V N 3.306 123.149 119.914 -0.117 0.000 2.470 259 V HA 0.091 4.211 4.120 0.001 0.000 0.276 259 V C 0.390 176.432 176.094 -0.086 0.000 1.040 259 V CA -0.313 61.928 62.300 -0.099 0.000 1.008 259 V CB 0.225 32.004 31.823 -0.075 0.000 0.990 259 V HN 0.613 nan 8.190 nan 0.000 0.477 260 E N 4.849 124.959 120.200 -0.150 0.000 2.180 260 E HA 0.271 4.621 4.350 0.001 0.000 0.283 260 E C 0.043 176.687 176.600 0.073 0.000 1.061 260 E CA -0.482 55.886 56.400 -0.055 0.000 0.861 260 E CB 1.028 30.670 29.700 -0.098 0.000 1.056 260 E HN 0.488 nan 8.360 nan 0.000 0.407 261 R N 3.739 124.283 120.500 0.073 0.000 2.267 261 R HA 0.215 4.555 4.340 0.001 0.000 0.319 261 R C -0.426 175.947 176.300 0.122 0.000 1.067 261 R CA -0.207 55.947 56.100 0.090 0.000 0.936 261 R CB 0.038 30.369 30.300 0.053 0.000 1.006 261 R HN 0.512 nan 8.270 nan 0.000 0.452 262 I N -0.116 120.540 120.570 0.145 0.000 3.445 262 I HA 0.651 4.821 4.170 0.001 0.000 0.303 262 I C -0.612 175.553 176.117 0.080 0.000 1.129 262 I CA -0.928 60.452 61.300 0.132 0.000 0.989 262 I CB 1.908 40.019 38.000 0.186 0.000 1.314 262 I HN 0.415 nan 8.210 nan 0.000 0.488 263 S N -0.691 115.045 115.700 0.059 0.000 2.564 263 S HA 0.656 5.127 4.470 0.001 0.000 0.274 263 S C 0.123 174.736 174.600 0.022 0.000 1.124 263 S CA -0.064 58.155 58.200 0.032 0.000 0.869 263 S CB 1.729 64.943 63.200 0.024 0.000 1.105 263 S HN 1.360 nan 8.310 nan 0.000 0.472 264 V N 1.410 121.330 119.914 0.009 0.000 3.565 264 V HA 0.283 4.403 4.120 0.001 0.000 0.260 264 V C 0.790 176.887 176.094 0.004 0.000 1.231 264 V CA 0.759 63.063 62.300 0.007 0.000 1.100 264 V CB -0.993 30.833 31.823 0.006 0.000 0.807 264 V HN 1.040 nan 8.190 nan 0.000 0.454 265 N N 1.783 120.483 118.700 0.000 0.000 2.805 265 N HA -0.116 4.625 4.740 0.001 0.000 0.280 265 N C -0.224 175.289 175.510 0.005 0.000 0.982 265 N CA 1.893 54.943 53.050 0.001 0.000 0.846 265 N CB -2.022 36.467 38.487 0.003 0.000 0.932 265 N HN 1.230 nan 8.380 nan 0.000 0.583 266 D N 0.000 120.405 120.400 0.009 0.000 6.856 266 D HA 0.000 4.640 4.640 0.001 0.000 0.175 266 D CA 0.000 nan 54.000 nan 0.000 0.868 266 D CB 0.000 nan 40.800 nan 0.000 0.688 266 D HN 0.000 nan 8.370 nan 0.000 0.683