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 1g7y_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADIQSFSFKN FNSSSFILQG DATVSSSKLR LTKVKGNGLP TLSSLGRAFY DATA SEQUENCE SSPIQIYDKS TGAVASWATS FTANIFAPNK SSSADGIAFA LVPVGSEPKS DATA SEQUENCE NSGFLGVFDS DVYDNSAQTV AVEFDTFSNT DWDPTSRHIG IDVNSIKSIR DATA SEQUENCE TASWGLANGQ NAEILITYNA ATSLLVASLV HPSRRTSYIV SERVDITNEL DATA SEQUENCE PEYVSIGFSA TTGLSEGYTE THDVLSWSFA SKLPDDSXXE PLDIASYLVR DATA SEQUENCE NVL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.601 177.584 0.028 0.000 1.274 1 A CA 0.000 52.051 52.037 0.024 0.000 0.836 1 A CB 0.000 19.012 19.000 0.019 0.000 0.831 2 D N 1.037 121.457 120.400 0.034 0.000 2.255 2 D HA 0.692 5.331 4.640 -0.001 0.000 0.249 2 D C -0.279 176.047 176.300 0.044 0.000 1.078 2 D CA 0.433 54.457 54.000 0.040 0.000 0.896 2 D CB 1.473 42.300 40.800 0.046 0.000 1.194 2 D HN 0.438 nan 8.370 nan 0.000 0.429 3 I N 0.740 121.337 120.570 0.046 0.000 2.865 3 I HA 0.282 4.451 4.170 -0.001 0.000 0.302 3 I C -0.374 175.780 176.117 0.061 0.000 1.140 3 I CA -0.674 60.651 61.300 0.043 0.000 1.021 3 I CB 2.145 40.159 38.000 0.023 0.000 1.233 3 I HN 0.017 nan 8.210 nan 0.000 0.427 4 Q N 3.030 122.872 119.800 0.069 0.000 2.340 4 Q HA 0.772 5.111 4.340 -0.001 0.000 0.276 4 Q C -1.535 174.500 176.000 0.060 0.000 1.048 4 Q CA -0.924 54.943 55.803 0.107 0.000 0.832 4 Q CB 2.887 31.741 28.738 0.192 0.000 1.373 4 Q HN 0.805 nan 8.270 nan 0.000 0.409 5 S N 0.691 116.416 115.700 0.043 0.000 2.567 5 S HA 0.877 5.346 4.470 -0.001 0.000 0.270 5 S C -1.285 173.274 174.600 -0.068 0.000 1.152 5 S CA -0.814 57.335 58.200 -0.085 0.000 0.835 5 S CB 1.415 64.565 63.200 -0.084 0.000 1.115 5 S HN 0.622 nan 8.310 nan 0.000 0.459 6 F N -1.804 118.010 119.950 -0.227 0.000 2.693 6 F HA 0.894 5.420 4.527 -0.002 0.000 0.309 6 F C -0.897 174.597 175.800 -0.511 0.000 1.129 6 F CA -0.795 56.931 58.000 -0.457 0.000 0.948 6 F CB 1.363 39.949 39.000 -0.690 0.000 1.315 6 F HN 0.814 nan 8.300 nan 0.000 0.447 7 S N 1.518 117.004 115.700 -0.356 0.000 2.668 7 S HA 0.749 5.218 4.470 -0.001 0.000 0.277 7 S C -2.174 172.183 174.600 -0.405 0.000 1.170 7 S CA -0.357 57.677 58.200 -0.277 0.000 0.994 7 S CB 0.386 63.478 63.200 -0.180 0.000 1.051 7 S HN 0.543 nan 8.310 nan 0.000 0.484 8 F N 3.290 123.328 119.950 0.147 0.000 2.403 8 F HA 0.519 5.045 4.527 -0.002 0.000 0.355 8 F C 1.171 177.010 175.800 0.066 0.000 1.119 8 F CA -0.746 57.279 58.000 0.043 0.000 1.007 8 F CB 1.548 40.471 39.000 -0.128 0.000 1.194 8 F HN 0.692 nan 8.300 nan 0.000 0.443 9 K N 2.103 122.643 120.400 0.234 0.000 2.366 9 K HA 0.136 4.455 4.320 -0.001 0.000 0.198 9 K C 0.211 176.949 176.600 0.230 0.000 1.044 9 K CA 1.491 57.896 56.287 0.197 0.000 0.973 9 K CB -0.868 31.712 32.500 0.133 0.000 0.767 9 K HN 0.865 nan 8.250 nan 0.000 0.475 10 N N -2.268 116.572 118.700 0.233 0.000 2.859 10 N HA 0.465 5.204 4.740 -0.001 0.000 0.250 10 N C -1.283 174.335 175.510 0.181 0.000 1.341 10 N CA -0.935 52.285 53.050 0.282 0.000 0.881 10 N CB 0.470 39.079 38.487 0.204 0.000 1.516 10 N HN -0.094 nan 8.380 nan 0.000 0.503 11 F N -0.592 119.363 119.950 0.009 0.000 2.399 11 F HA 0.774 5.300 4.527 -0.001 0.000 0.328 11 F C 1.707 177.486 175.800 -0.036 0.000 1.084 11 F CA 0.639 58.568 58.000 -0.119 0.000 1.053 11 F CB 1.154 39.926 39.000 -0.379 0.000 1.209 11 F HN 0.986 nan 8.300 nan 0.000 0.502 12 N N -0.738 118.057 118.700 0.158 0.000 2.501 12 N HA 0.154 4.893 4.740 -0.001 0.000 0.310 12 N C 0.649 176.244 175.510 0.141 0.000 0.704 12 N CA 0.180 53.307 53.050 0.129 0.000 0.777 12 N CB -1.044 37.508 38.487 0.108 0.000 2.418 12 N HN 0.843 nan 8.380 nan 0.000 1.244 13 S N 0.565 116.354 115.700 0.148 0.000 2.560 13 S HA 0.440 4.909 4.470 -0.001 0.000 0.276 13 S C 1.127 175.797 174.600 0.117 0.000 1.350 13 S CA 0.845 59.102 58.200 0.096 0.000 1.024 13 S CB -0.182 63.031 63.200 0.022 0.000 0.864 13 S HN 1.788 nan 8.310 nan 0.000 0.536 14 S N -0.233 115.480 115.700 0.022 0.000 2.582 14 S HA 0.315 4.785 4.470 -0.001 0.000 0.249 14 S C 0.640 175.168 174.600 -0.119 0.000 1.072 14 S CA 0.262 58.466 58.200 0.007 0.000 1.115 14 S CB -0.686 62.513 63.200 -0.002 0.000 0.790 14 S HN 0.984 nan 8.310 nan 0.000 0.459 15 S N 0.114 115.624 115.700 -0.316 0.000 2.583 15 S HA 0.464 4.933 4.470 -0.001 0.000 0.239 15 S C -0.376 173.718 174.600 -0.844 0.000 0.966 15 S CA -0.710 57.133 58.200 -0.595 0.000 0.973 15 S CB -0.696 62.134 63.200 -0.617 0.000 0.794 15 S HN 0.431 nan 8.310 nan 0.000 0.463 16 F N 0.951 120.857 119.950 -0.072 0.000 2.540 16 F HA 0.592 5.118 4.527 -0.001 0.000 0.317 16 F C -0.094 175.725 175.800 0.032 0.000 1.104 16 F CA -1.460 56.557 58.000 0.028 0.000 0.913 16 F CB 1.345 40.394 39.000 0.082 0.000 1.170 16 F HN -0.007 nan 8.300 nan 0.000 0.450 17 I N 4.418 125.143 120.570 0.259 0.000 2.336 17 I HA 0.370 4.539 4.170 -0.001 0.000 0.292 17 I C -0.852 175.375 176.117 0.183 0.000 0.991 17 I CA -0.498 60.913 61.300 0.185 0.000 1.227 17 I CB 1.187 39.306 38.000 0.197 0.000 1.366 17 I HN 0.357 nan 8.210 nan 0.000 0.466 18 L N 7.026 128.317 121.223 0.115 0.000 2.322 18 L HA 0.525 4.865 4.340 -0.001 0.000 0.281 18 L C -0.440 176.460 176.870 0.049 0.000 1.014 18 L CA -0.539 54.335 54.840 0.057 0.000 0.815 18 L CB 1.496 43.573 42.059 0.029 0.000 1.247 18 L HN 0.570 nan 8.230 nan 0.000 0.421 19 Q N 1.209 121.026 119.800 0.029 0.000 2.433 19 Q HA 0.659 4.998 4.340 -0.001 0.000 0.279 19 Q C 0.375 176.377 176.000 0.003 0.000 1.105 19 Q CA -0.339 55.484 55.803 0.034 0.000 0.815 19 Q CB 2.602 31.387 28.738 0.079 0.000 1.403 19 Q HN 0.799 nan 8.270 nan 0.000 0.435 20 G N 1.738 110.542 108.800 0.005 0.000 2.574 20 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.286 20 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.286 20 G C -0.053 174.841 174.900 -0.011 0.000 1.212 20 G CA 0.409 45.507 45.100 -0.004 0.000 0.979 20 G HN 0.772 nan 8.290 nan 0.000 0.557 21 D N 1.956 122.346 120.400 -0.016 0.000 2.340 21 D HA 0.384 5.023 4.640 -0.001 0.000 0.220 21 D C 1.520 177.798 176.300 -0.036 0.000 1.039 21 D CA 0.878 54.866 54.000 -0.019 0.000 0.866 21 D CB -0.302 40.492 40.800 -0.011 0.000 0.913 21 D HN 0.891 nan 8.370 nan 0.000 0.523 22 A N 0.704 123.494 122.820 -0.050 0.000 2.567 22 A HA 0.274 4.593 4.320 -0.001 0.000 0.240 22 A C 0.627 178.168 177.584 -0.073 0.000 1.053 22 A CA 0.620 52.608 52.037 -0.080 0.000 0.755 22 A CB 0.292 19.234 19.000 -0.096 0.000 0.978 22 A HN 0.076 nan 8.150 nan 0.000 0.507 23 T N 1.107 115.602 114.554 -0.100 0.000 2.868 23 T HA 0.523 4.872 4.350 -0.001 0.000 0.306 23 T C -1.316 173.306 174.700 -0.129 0.000 1.224 23 T CA -0.368 61.680 62.100 -0.086 0.000 1.012 23 T CB 1.238 70.070 68.868 -0.060 0.000 1.221 23 T HN 0.737 nan 8.240 nan 0.000 0.499 24 V N 3.575 123.430 119.914 -0.098 0.000 2.448 24 V HA 0.845 4.964 4.120 -0.001 0.000 0.295 24 V C -0.330 175.725 176.094 -0.065 0.000 1.025 24 V CA -0.512 61.722 62.300 -0.111 0.000 0.859 24 V CB 1.279 33.062 31.823 -0.068 0.000 0.988 24 V HN 1.059 nan 8.190 nan 0.000 0.431 25 S N 2.093 117.750 115.700 -0.071 0.000 2.537 25 S HA 0.561 5.031 4.470 -0.001 0.000 0.271 25 S C -0.142 174.437 174.600 -0.036 0.000 1.148 25 S CA 0.004 58.179 58.200 -0.040 0.000 0.868 25 S CB 1.887 65.063 63.200 -0.040 0.000 1.115 25 S HN 1.132 nan 8.310 nan 0.000 0.461 26 S N 1.409 117.101 115.700 -0.013 0.000 3.521 26 S HA -0.204 4.265 4.470 -0.001 0.000 0.328 26 S C 0.736 175.342 174.600 0.010 0.000 1.165 26 S CA 1.692 59.889 58.200 -0.004 0.000 0.941 26 S CB -2.509 60.680 63.200 -0.017 0.000 0.951 26 S HN 2.545 nan 8.310 nan 0.000 0.539 27 S N -1.945 113.769 115.700 0.024 0.000 3.587 27 S HA -0.311 4.158 4.470 -0.001 0.000 0.337 27 S C -0.190 174.457 174.600 0.078 0.000 1.119 27 S CA 1.813 60.055 58.200 0.070 0.000 0.976 27 S CB -1.874 61.382 63.200 0.093 0.000 0.922 27 S HN 1.338 nan 8.310 nan 0.000 0.503 28 K N -0.615 119.759 120.400 -0.043 0.000 2.395 28 K HA 0.800 5.119 4.320 -0.001 0.000 0.247 28 K C -0.725 175.627 176.600 -0.413 0.000 0.973 28 K CA -1.517 54.660 56.287 -0.183 0.000 0.828 28 K CB 1.336 33.758 32.500 -0.130 0.000 1.272 28 K HN 0.217 nan 8.250 nan 0.000 0.439 29 L N 2.406 123.146 121.223 -0.806 0.000 2.260 29 L HA 0.324 4.663 4.340 -0.001 0.000 0.289 29 L C -0.755 175.822 176.870 -0.489 0.000 1.057 29 L CA -0.127 54.224 54.840 -0.814 0.000 0.811 29 L CB 0.389 41.629 42.059 -1.365 0.000 1.184 29 L HN 0.576 nan 8.230 nan 0.000 0.429 30 R N 6.256 126.569 120.500 -0.312 0.000 2.239 30 R HA 0.275 4.615 4.340 -0.001 0.000 0.332 30 R C 0.609 176.813 176.300 -0.160 0.000 0.988 30 R CA -0.481 55.503 56.100 -0.193 0.000 0.859 30 R CB 0.926 31.151 30.300 -0.124 0.000 1.148 30 R HN 0.773 nan 8.270 nan 0.000 0.482 31 L N 1.039 122.176 121.223 -0.144 0.000 2.109 31 L HA -0.063 4.276 4.340 -0.001 0.000 0.207 31 L C 1.153 177.997 176.870 -0.043 0.000 1.086 31 L CA 1.226 55.996 54.840 -0.115 0.000 0.760 31 L CB -0.239 41.741 42.059 -0.131 0.000 0.910 31 L HN 0.592 nan 8.230 nan 0.000 0.437 32 T N -2.496 112.078 114.554 0.033 0.000 2.888 32 T HA 0.580 4.930 4.350 -0.001 0.000 0.284 32 T C -0.078 174.641 174.700 0.031 0.000 1.017 32 T CA -0.878 61.260 62.100 0.062 0.000 1.022 32 T CB 1.616 70.602 68.868 0.196 0.000 1.013 32 T HN 0.095 nan 8.240 nan 0.000 0.465 33 K N 1.286 121.697 120.400 0.019 0.000 2.485 33 K HA 0.539 4.858 4.320 -0.001 0.000 0.277 33 K C -0.162 176.444 176.600 0.010 0.000 0.990 33 K CA -0.408 55.883 56.287 0.007 0.000 0.994 33 K CB -0.080 32.423 32.500 0.005 0.000 0.906 33 K HN 0.702 nan 8.250 nan 0.000 0.488 34 V N 1.386 121.301 119.914 0.002 0.000 2.735 34 V HA 0.737 4.856 4.120 -0.001 0.000 0.310 34 V C 0.569 176.665 176.094 0.003 0.000 1.061 34 V CA -0.924 61.379 62.300 0.005 0.000 0.913 34 V CB 1.398 33.222 31.823 0.003 0.000 1.005 34 V HN 1.181 nan 8.190 nan 0.000 0.428 35 K N 1.496 121.900 120.400 0.006 0.000 2.168 35 K HA 0.575 4.894 4.320 -0.001 0.000 0.258 35 K C 1.534 178.136 176.600 0.003 0.000 1.010 35 K CA 0.160 56.449 56.287 0.004 0.000 0.929 35 K CB 0.196 32.700 32.500 0.006 0.000 0.998 35 K HN 1.163 nan 8.250 nan 0.000 0.479 36 G N 1.188 109.988 108.800 0.000 0.000 2.547 36 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.221 36 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.221 36 G C 1.209 176.108 174.900 -0.001 0.000 1.140 36 G CA 1.424 46.523 45.100 -0.001 0.000 0.760 36 G HN 0.940 nan 8.290 nan 0.000 0.583 37 N N 0.917 119.619 118.700 0.003 0.000 2.571 37 N HA 0.107 4.846 4.740 -0.001 0.000 0.189 37 N C 1.523 177.039 175.510 0.009 0.000 1.154 37 N CA 1.302 54.355 53.050 0.005 0.000 0.907 37 N CB -0.488 38.004 38.487 0.008 0.000 0.977 37 N HN 0.779 nan 8.380 nan 0.000 0.449 38 G N -0.101 108.705 108.800 0.010 0.000 2.132 38 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.234 38 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.234 38 G C -0.399 174.531 174.900 0.050 0.000 0.989 38 G CA 0.109 45.220 45.100 0.017 0.000 0.676 38 G HN 0.345 nan 8.290 nan 0.000 0.522 39 L N 0.399 121.648 121.223 0.044 0.000 2.334 39 L HA 0.481 4.820 4.340 -0.001 0.000 0.275 39 L C -1.864 175.022 176.870 0.027 0.000 1.036 39 L CA -2.414 52.457 54.840 0.053 0.000 0.807 39 L CB 1.643 43.723 42.059 0.035 0.000 1.231 39 L HN -0.135 nan 8.230 nan 0.000 0.438 40 P HA 0.081 nan 4.420 nan 0.000 0.269 40 P C -0.557 176.741 177.300 -0.002 0.000 1.215 40 P CA -0.009 63.089 63.100 -0.004 0.000 0.780 40 P CB 0.629 32.304 31.700 -0.043 0.000 0.898 41 T N 1.483 116.042 114.554 0.009 0.000 2.952 41 T HA 0.525 4.875 4.350 -0.001 0.000 0.286 41 T C -0.009 174.702 174.700 0.018 0.000 1.024 41 T CA -0.558 61.549 62.100 0.011 0.000 1.029 41 T CB 0.325 69.201 68.868 0.013 0.000 1.094 41 T HN 0.131 nan 8.240 nan 0.000 0.515 42 L N 0.972 122.205 121.223 0.016 0.000 2.375 42 L HA 0.392 4.732 4.340 -0.001 0.000 0.268 42 L C 0.869 177.751 176.870 0.020 0.000 1.058 42 L CA -0.699 54.153 54.840 0.020 0.000 0.803 42 L CB 1.257 43.326 42.059 0.017 0.000 1.212 42 L HN 0.785 nan 8.230 nan 0.000 0.451 43 S N 0.138 115.850 115.700 0.021 0.000 3.581 43 S HA -0.178 4.291 4.470 -0.001 0.000 0.354 43 S C 0.184 174.798 174.600 0.024 0.000 1.059 43 S CA 0.921 59.134 58.200 0.021 0.000 1.060 43 S CB -1.054 62.156 63.200 0.016 0.000 0.908 43 S HN 0.715 nan 8.310 nan 0.000 0.475 44 S N 0.173 115.891 115.700 0.031 0.000 2.585 44 S HA 0.806 5.275 4.470 -0.001 0.000 0.277 44 S C -0.426 174.187 174.600 0.022 0.000 1.241 44 S CA -0.599 57.618 58.200 0.028 0.000 1.041 44 S CB 1.108 64.333 63.200 0.041 0.000 0.987 44 S HN 0.541 nan 8.310 nan 0.000 0.512 45 L N 3.528 124.756 121.223 0.008 0.000 2.562 45 L HA 0.769 5.108 4.340 -0.001 0.000 0.266 45 L C -0.524 176.335 176.870 -0.020 0.000 0.949 45 L CA -0.149 54.688 54.840 -0.005 0.000 0.879 45 L CB 1.469 43.532 42.059 0.008 0.000 1.278 45 L HN 0.825 nan 8.230 nan 0.000 0.404 46 G N 4.284 113.057 108.800 -0.046 0.000 2.682 46 G HA2 0.732 4.691 3.960 -0.001 0.000 0.300 46 G HA3 0.732 4.691 3.960 -0.001 0.000 0.300 46 G C -1.764 173.072 174.900 -0.106 0.000 1.391 46 G CA -0.685 44.377 45.100 -0.064 0.000 0.990 46 G HN 0.554 nan 8.290 nan 0.000 0.501 47 R N -0.207 120.218 120.500 -0.126 0.000 2.771 47 R HA 0.808 5.147 4.340 -0.001 0.000 0.274 47 R C -1.187 174.920 176.300 -0.322 0.000 0.987 47 R CA -0.972 54.972 56.100 -0.260 0.000 0.908 47 R CB 2.702 32.896 30.300 -0.176 0.000 1.213 47 R HN 0.821 nan 8.270 nan 0.000 0.468 48 A N 2.293 124.767 122.820 -0.577 0.000 2.437 48 A HA 0.754 5.073 4.320 -0.001 0.000 0.293 48 A C -1.573 175.688 177.584 -0.538 0.000 1.038 48 A CA -0.568 51.268 52.037 -0.336 0.000 0.708 48 A CB 0.928 19.848 19.000 -0.134 0.000 1.251 48 A HN 0.506 nan 8.150 nan 0.000 0.409 49 F N 0.407 120.487 119.950 0.216 0.000 2.577 49 F HA 0.516 5.043 4.527 -0.001 0.000 0.318 49 F C -0.190 175.844 175.800 0.390 0.000 1.065 49 F CA -0.779 57.369 58.000 0.247 0.000 0.929 49 F CB 1.404 40.453 39.000 0.081 0.000 1.237 49 F HN 0.625 nan 8.300 nan 0.000 0.468 50 Y N 1.452 122.045 120.300 0.489 0.000 2.511 50 Y HA 0.123 4.672 4.550 -0.001 0.000 0.332 50 Y C 1.601 177.521 175.900 0.033 0.000 1.177 50 Y CA -0.206 57.968 58.100 0.123 0.000 1.422 50 Y CB 1.187 39.624 38.460 -0.039 0.000 1.271 50 Y HN 0.662 nan 8.280 nan 0.000 0.550 51 S N 1.690 117.059 115.700 -0.552 0.000 2.474 51 S HA -0.070 4.399 4.470 -0.001 0.000 0.235 51 S C 0.815 175.168 174.600 -0.411 0.000 0.997 51 S CA 0.530 58.487 58.200 -0.404 0.000 0.949 51 S CB -0.322 62.642 63.200 -0.393 0.000 0.766 51 S HN 0.522 nan 8.310 nan 0.000 0.517 52 S N 2.654 117.967 115.700 -0.644 0.000 2.437 52 S HA 0.600 5.069 4.470 -0.001 0.000 0.305 52 S C -2.988 171.610 174.600 -0.004 0.000 1.109 52 S CA -1.915 56.113 58.200 -0.286 0.000 1.099 52 S CB 0.758 63.796 63.200 -0.270 0.000 1.004 52 S HN 0.082 nan 8.310 nan 0.000 0.475 53 P HA 0.295 nan 4.420 nan 0.000 0.271 53 P C -1.036 176.352 177.300 0.146 0.000 1.218 53 P CA -0.343 62.796 63.100 0.066 0.000 0.780 53 P CB 0.349 32.078 31.700 0.048 0.000 0.901 54 I N 1.860 122.485 120.570 0.092 0.000 2.441 54 I HA 0.246 4.415 4.170 -0.001 0.000 0.295 54 I C 0.420 176.511 176.117 -0.043 0.000 0.994 54 I CA -0.428 60.907 61.300 0.057 0.000 1.144 54 I CB 1.510 39.486 38.000 -0.041 0.000 1.314 54 I HN 0.278 nan 8.210 nan 0.000 0.445 55 Q N 5.440 125.162 119.800 -0.130 0.000 2.337 55 Q HA 0.264 4.603 4.340 -0.001 0.000 0.255 55 Q C 0.255 176.100 176.000 -0.258 0.000 0.997 55 Q CA -0.309 55.195 55.803 -0.498 0.000 0.925 55 Q CB 0.745 29.131 28.738 -0.587 0.000 1.212 55 Q HN 0.551 nan 8.270 nan 0.000 0.436 56 I N 4.394 124.797 120.570 -0.278 0.000 2.500 56 I HA -0.042 4.127 4.170 -0.001 0.000 0.252 56 I C 0.401 176.606 176.117 0.146 0.000 1.142 56 I CA 1.085 62.374 61.300 -0.018 0.000 1.451 56 I CB -0.992 37.035 38.000 0.045 0.000 1.093 56 I HN 0.617 nan 8.210 nan 0.000 0.430 57 Y N -2.018 118.240 120.300 -0.069 0.000 2.713 57 Y HA 0.614 5.163 4.550 -0.001 0.000 0.335 57 Y C -1.113 174.741 175.900 -0.076 0.000 1.222 57 Y CA -1.778 56.307 58.100 -0.025 0.000 1.061 57 Y CB 0.760 39.232 38.460 0.020 0.000 1.314 57 Y HN -0.167 nan 8.280 nan 0.000 0.453 58 D N 1.070 121.566 120.400 0.159 0.000 2.440 58 D HA 0.278 4.917 4.640 -0.001 0.000 0.239 58 D C 0.638 177.050 176.300 0.186 0.000 1.084 58 D CA 0.274 54.315 54.000 0.068 0.000 0.843 58 D CB 2.088 42.916 40.800 0.048 0.000 1.097 58 D HN 0.976 nan 8.370 nan 0.000 0.531 59 K N 1.779 122.291 120.400 0.186 0.000 2.063 59 K HA -0.172 4.147 4.320 -0.001 0.000 0.208 59 K C 1.882 178.554 176.600 0.120 0.000 1.048 59 K CA 2.176 58.585 56.287 0.204 0.000 0.928 59 K CB -0.993 31.614 32.500 0.178 0.000 0.713 59 K HN 0.561 nan 8.250 nan 0.000 0.442 60 S N 0.152 115.905 115.700 0.088 0.000 2.453 60 S HA -0.109 4.360 4.470 -0.001 0.000 0.231 60 S C 2.067 176.701 174.600 0.058 0.000 1.005 60 S CA 1.656 59.895 58.200 0.065 0.000 0.949 60 S CB -0.385 62.847 63.200 0.053 0.000 0.774 60 S HN 0.774 nan 8.310 nan 0.000 0.510 61 T N -3.733 110.860 114.554 0.064 0.000 3.023 61 T HA 0.529 4.878 4.350 -0.001 0.000 0.253 61 T C 1.598 176.333 174.700 0.058 0.000 1.038 61 T CA 0.600 62.732 62.100 0.054 0.000 0.962 61 T CB -0.014 68.883 68.868 0.049 0.000 1.018 61 T HN 1.085 nan 8.240 nan 0.000 0.521 62 G N 1.644 110.490 108.800 0.075 0.000 2.189 62 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.267 62 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.267 62 G C 0.379 175.324 174.900 0.075 0.000 0.975 62 G CA 0.034 45.175 45.100 0.067 0.000 0.644 62 G HN 1.272 nan 8.290 nan 0.000 0.537 63 A N -0.471 122.403 122.820 0.090 0.000 2.440 63 A HA 0.651 4.970 4.320 -0.001 0.000 0.251 63 A C 0.285 177.956 177.584 0.146 0.000 1.089 63 A CA 0.527 52.620 52.037 0.094 0.000 0.779 63 A CB 1.034 20.080 19.000 0.077 0.000 1.022 63 A HN 1.188 nan 8.150 nan 0.000 0.492 64 V N 2.069 122.067 119.914 0.142 0.000 2.531 64 V HA 0.587 4.707 4.120 -0.001 0.000 0.301 64 V C 0.657 176.879 176.094 0.213 0.000 1.034 64 V CA -0.378 62.048 62.300 0.209 0.000 0.865 64 V CB 1.255 33.190 31.823 0.187 0.000 0.995 64 V HN 1.234 nan 8.190 nan 0.000 0.424 65 A N 3.636 126.620 122.820 0.274 0.000 2.351 65 A HA 0.706 5.026 4.320 -0.001 0.000 0.257 65 A C 0.363 178.160 177.584 0.355 0.000 1.087 65 A CA -0.091 52.114 52.037 0.279 0.000 0.798 65 A CB 0.497 19.675 19.000 0.297 0.000 1.033 65 A HN 0.745 nan 8.150 nan 0.000 0.488 66 S N 1.466 117.293 115.700 0.213 0.000 2.472 66 S HA 0.764 5.233 4.470 -0.001 0.000 0.303 66 S C -0.775 173.883 174.600 0.097 0.000 1.099 66 S CA -0.442 57.788 58.200 0.050 0.000 1.077 66 S CB 0.635 63.785 63.200 -0.084 0.000 1.031 66 S HN 0.734 nan 8.310 nan 0.000 0.487 67 W N 0.419 121.708 121.300 -0.018 0.000 3.018 67 W HA 0.845 5.504 4.660 -0.001 0.000 0.352 67 W C -1.406 174.941 176.519 -0.287 0.000 1.230 67 W CA -1.342 55.862 57.345 -0.235 0.000 1.162 67 W CB 1.060 30.416 29.460 -0.173 0.000 1.483 67 W HN 0.763 nan 8.180 nan 0.000 0.584 68 A N 0.978 123.667 122.820 -0.217 0.000 2.574 68 A HA 0.699 5.018 4.320 -0.001 0.000 0.297 68 A C -1.523 175.942 177.584 -0.199 0.000 1.062 68 A CA -0.471 51.395 52.037 -0.286 0.000 0.686 68 A CB 1.923 20.496 19.000 -0.713 0.000 1.285 68 A HN 0.672 nan 8.150 nan 0.000 0.403 69 T N 0.352 114.977 114.554 0.118 0.000 2.916 69 T HA 0.769 5.118 4.350 -0.001 0.000 0.305 69 T C -0.879 174.040 174.700 0.366 0.000 1.119 69 T CA 0.301 62.595 62.100 0.324 0.000 1.008 69 T CB 1.226 70.350 68.868 0.428 0.000 1.129 69 T HN 1.965 nan 8.240 nan 0.000 0.480 70 S N 2.895 118.906 115.700 0.518 0.000 2.540 70 S HA 0.929 5.398 4.470 -0.001 0.000 0.275 70 S C -1.172 173.809 174.600 0.635 0.000 1.123 70 S CA -0.837 57.595 58.200 0.386 0.000 0.907 70 S CB 1.395 64.748 63.200 0.255 0.000 1.081 70 S HN 0.921 nan 8.310 nan 0.000 0.476 71 F N -1.775 118.358 119.950 0.304 0.000 2.693 71 F HA 0.801 5.327 4.527 -0.001 0.000 0.309 71 F C -1.100 174.774 175.800 0.123 0.000 1.129 71 F CA -0.900 57.289 58.000 0.315 0.000 0.948 71 F CB 1.114 40.341 39.000 0.378 0.000 1.315 71 F HN 0.476 nan 8.300 nan 0.000 0.447 72 T N 1.959 116.675 114.554 0.269 0.000 2.779 72 T HA 0.808 5.157 4.350 -0.001 0.000 0.280 72 T C -0.458 174.319 174.700 0.127 0.000 0.987 72 T CA -0.367 61.789 62.100 0.092 0.000 0.966 72 T CB 1.230 70.160 68.868 0.104 0.000 0.933 72 T HN 0.967 nan 8.240 nan 0.000 0.442 73 A N 3.379 126.228 122.820 0.048 0.000 2.380 73 A HA 0.834 5.153 4.320 -0.001 0.000 0.315 73 A C -0.484 177.133 177.584 0.055 0.000 1.101 73 A CA -0.853 51.212 52.037 0.047 0.000 0.771 73 A CB 1.184 20.225 19.000 0.068 0.000 1.287 73 A HN 0.681 nan 8.150 nan 0.000 0.436 74 N N 1.444 120.175 118.700 0.052 0.000 2.480 74 N HA 0.442 5.181 4.740 -0.001 0.000 0.289 74 N C -1.878 173.686 175.510 0.091 0.000 1.073 74 N CA -0.186 52.915 53.050 0.086 0.000 0.885 74 N CB 1.102 39.618 38.487 0.048 0.000 1.421 74 N HN 0.562 nan 8.380 nan 0.000 0.503 75 I N 3.610 124.268 120.570 0.147 0.000 2.382 75 I HA 0.337 4.506 4.170 -0.001 0.000 0.286 75 I C -0.982 175.213 176.117 0.131 0.000 1.002 75 I CA -0.841 60.520 61.300 0.101 0.000 1.135 75 I CB 1.159 39.272 38.000 0.188 0.000 1.288 75 I HN 0.379 nan 8.210 nan 0.000 0.448 76 F N 7.259 127.156 119.950 -0.089 0.000 2.445 76 F HA 0.725 5.251 4.527 -0.002 0.000 0.348 76 F C -0.319 175.421 175.800 -0.100 0.000 1.125 76 F CA -0.865 57.087 58.000 -0.079 0.000 0.983 76 F CB 1.210 40.170 39.000 -0.067 0.000 1.198 76 F HN 0.420 nan 8.300 nan 0.000 0.436 77 A N 8.241 130.609 122.820 -0.753 0.000 2.256 77 A HA 0.559 4.878 4.320 -0.001 0.000 0.317 77 A C -2.106 174.887 177.584 -0.984 0.000 1.318 77 A CA -1.642 49.983 52.037 -0.686 0.000 0.894 77 A CB 0.529 19.313 19.000 -0.360 0.000 1.165 77 A HN 0.631 nan 8.150 nan 0.000 0.525 78 P HA -0.160 nan 4.420 nan 0.000 0.216 78 P C 0.301 177.396 177.300 -0.343 0.000 1.154 78 P CA 1.375 64.123 63.100 -0.587 0.000 0.865 78 P CB 0.216 31.749 31.700 -0.278 0.000 0.789 79 N N -1.697 116.817 118.700 -0.310 0.000 2.626 79 N HA 0.192 4.931 4.740 -0.001 0.000 0.242 79 N C 1.073 176.442 175.510 -0.236 0.000 1.005 79 N CA -0.012 52.901 53.050 -0.227 0.000 0.905 79 N CB 0.591 38.948 38.487 -0.215 0.000 1.128 79 N HN -0.207 nan 8.380 nan 0.000 0.512 80 K N 1.450 121.731 120.400 -0.198 0.000 2.052 80 K HA -0.210 4.109 4.320 -0.001 0.000 0.215 80 K C 1.787 178.300 176.600 -0.145 0.000 1.053 80 K CA 2.503 58.688 56.287 -0.171 0.000 0.934 80 K CB -1.423 31.001 32.500 -0.127 0.000 0.717 80 K HN 0.740 nan 8.250 nan 0.000 0.450 81 S N -0.593 115.031 115.700 -0.126 0.000 2.595 81 S HA 0.029 4.499 4.470 -0.001 0.000 0.235 81 S C 1.793 176.322 174.600 -0.119 0.000 0.974 81 S CA 1.143 59.286 58.200 -0.095 0.000 0.942 81 S CB -0.071 63.086 63.200 -0.072 0.000 0.766 81 S HN 0.519 nan 8.310 nan 0.000 0.536 82 S N 1.722 117.283 115.700 -0.231 0.000 2.578 82 S HA 0.254 4.723 4.470 -0.001 0.000 0.231 82 S C 0.576 174.995 174.600 -0.302 0.000 0.994 82 S CA -0.128 57.779 58.200 -0.489 0.000 0.956 82 S CB -0.502 62.314 63.200 -0.640 0.000 0.870 82 S HN 0.689 nan 8.310 nan 0.000 0.494 83 S N 1.736 117.370 115.700 -0.110 0.000 2.563 83 S HA 0.584 5.053 4.470 -0.001 0.000 0.294 83 S C -0.022 174.675 174.600 0.161 0.000 1.279 83 S CA 0.072 58.258 58.200 -0.023 0.000 1.069 83 S CB 0.710 63.886 63.200 -0.040 0.000 0.828 83 S HN 0.855 nan 8.310 nan 0.000 0.497 84 A N 2.149 125.053 122.820 0.141 0.000 2.594 84 A HA 0.591 4.910 4.320 -0.001 0.000 0.296 84 A C -0.096 177.619 177.584 0.218 0.000 1.061 84 A CA -0.711 51.444 52.037 0.196 0.000 0.689 84 A CB 1.006 20.031 19.000 0.041 0.000 1.280 84 A HN 0.717 nan 8.150 nan 0.000 0.406 85 D N 0.028 120.577 120.400 0.249 0.000 2.455 85 D HA 0.415 5.055 4.640 -0.001 0.000 0.228 85 D C 0.843 177.310 176.300 0.279 0.000 1.070 85 D CA 1.729 55.865 54.000 0.227 0.000 0.881 85 D CB 1.352 42.235 40.800 0.138 0.000 1.087 85 D HN 1.430 nan 8.370 nan 0.000 0.498 86 G N 0.828 109.800 108.800 0.287 0.000 2.361 86 G HA2 0.103 4.063 3.960 -0.001 0.000 0.331 86 G HA3 0.103 4.063 3.960 -0.001 0.000 0.331 86 G C -1.814 173.101 174.900 0.025 0.000 1.324 86 G CA -0.616 44.668 45.100 0.307 0.000 0.984 86 G HN 0.111 nan 8.290 nan 0.000 0.586 87 I N -0.079 120.621 120.570 0.218 0.000 2.689 87 I HA 0.842 5.011 4.170 -0.001 0.000 0.299 87 I C -0.202 176.121 176.117 0.343 0.000 1.059 87 I CA -0.939 60.458 61.300 0.162 0.000 1.055 87 I CB 1.930 40.060 38.000 0.218 0.000 1.243 87 I HN 1.603 nan 8.210 nan 0.000 0.425 88 A N 5.641 128.625 122.820 0.273 0.000 2.449 88 A HA 0.617 4.936 4.320 -0.001 0.000 0.302 88 A C -1.677 176.088 177.584 0.301 0.000 1.048 88 A CA -0.432 51.801 52.037 0.326 0.000 0.708 88 A CB 1.235 20.340 19.000 0.176 0.000 1.274 88 A HN 0.633 nan 8.150 nan 0.000 0.410 89 F N 2.346 122.452 119.950 0.261 0.000 2.411 89 F HA 0.696 5.222 4.527 -0.001 0.000 0.350 89 F C 0.186 176.010 175.800 0.041 0.000 1.114 89 F CA -0.193 57.824 58.000 0.028 0.000 1.135 89 F CB 0.979 40.119 39.000 0.234 0.000 1.120 89 F HN 0.853 nan 8.300 nan 0.000 0.495 90 A N 5.901 128.216 122.820 -0.842 0.000 2.498 90 A HA 0.808 5.127 4.320 -0.001 0.000 0.298 90 A C -2.067 175.177 177.584 -0.567 0.000 1.075 90 A CA -0.750 50.980 52.037 -0.512 0.000 0.714 90 A CB 1.403 20.271 19.000 -0.219 0.000 1.299 90 A HN 0.688 nan 8.150 nan 0.000 0.407 91 L N 1.634 122.660 121.223 -0.329 0.000 2.316 91 L HA 0.630 4.969 4.340 -0.001 0.000 0.280 91 L C 0.027 176.780 176.870 -0.195 0.000 1.006 91 L CA -0.395 54.283 54.840 -0.270 0.000 0.836 91 L CB 1.452 43.386 42.059 -0.210 0.000 1.221 91 L HN 0.739 nan 8.230 nan 0.000 0.418 92 V N 1.367 121.136 119.914 -0.241 0.000 3.126 92 V HA 0.809 4.928 4.120 -0.001 0.000 0.314 92 V C -2.720 173.226 176.094 -0.248 0.000 1.138 92 V CA -2.866 59.284 62.300 -0.250 0.000 1.034 92 V CB 2.118 33.744 31.823 -0.330 0.000 1.075 92 V HN 0.412 nan 8.190 nan 0.000 0.442 93 P HA 0.181 nan 4.420 nan 0.000 0.265 93 P C 1.137 178.310 177.300 -0.213 0.000 1.193 93 P CA 0.204 63.209 63.100 -0.157 0.000 0.765 93 P CB 0.893 32.520 31.700 -0.122 0.000 0.823 94 V N 3.893 123.706 119.914 -0.169 0.000 2.233 94 V HA -0.282 3.837 4.120 -0.001 0.000 0.252 94 V C 2.244 178.213 176.094 -0.209 0.000 1.063 94 V CA 2.812 65.000 62.300 -0.187 0.000 1.032 94 V CB -1.609 30.135 31.823 -0.131 0.000 0.645 94 V HN 0.871 nan 8.190 nan 0.000 0.446 95 G N -1.156 107.547 108.800 -0.161 0.000 2.985 95 G HA2 -0.017 3.942 3.960 -0.001 0.000 0.209 95 G HA3 -0.017 3.942 3.960 -0.001 0.000 0.209 95 G C 0.708 175.518 174.900 -0.151 0.000 1.165 95 G CA 0.651 45.666 45.100 -0.142 0.000 0.776 95 G HN 0.485 nan 8.290 nan 0.000 0.541 96 S N 0.006 115.588 115.700 -0.197 0.000 2.817 96 S HA -0.057 4.412 4.470 -0.001 0.000 0.333 96 S C 0.218 174.737 174.600 -0.134 0.000 1.227 96 S CA 0.250 58.338 58.200 -0.186 0.000 1.027 96 S CB 0.531 63.571 63.200 -0.266 0.000 0.732 96 S HN 0.454 nan 8.310 nan 0.000 0.499 97 E N 4.025 124.174 120.200 -0.084 0.000 2.222 97 E HA 0.582 4.931 4.350 -0.001 0.000 0.267 97 E C -2.471 174.114 176.600 -0.025 0.000 0.963 97 E CA -2.180 54.197 56.400 -0.039 0.000 0.837 97 E CB 0.974 30.651 29.700 -0.038 0.000 1.183 97 E HN 0.395 nan 8.360 nan 0.000 0.403 98 P HA 0.018 nan 4.420 nan 0.000 0.267 98 P C -0.859 176.426 177.300 -0.026 0.000 1.201 98 P CA 0.067 63.169 63.100 0.003 0.000 0.775 98 P CB 0.601 32.309 31.700 0.013 0.000 0.854 99 K N 0.405 120.784 120.400 -0.034 0.000 2.415 99 K HA 0.476 4.796 4.320 -0.001 0.000 0.275 99 K C 0.161 176.741 176.600 -0.033 0.000 1.019 99 K CA -0.489 55.766 56.287 -0.052 0.000 1.173 99 K CB -0.194 32.260 32.500 -0.076 0.000 1.602 99 K HN 0.268 nan 8.250 nan 0.000 0.717 100 S N 0.830 116.491 115.700 -0.065 0.000 2.573 100 S HA 0.041 4.510 4.470 -0.001 0.000 0.277 100 S C 0.291 174.964 174.600 0.122 0.000 1.346 100 S CA -0.336 57.837 58.200 -0.046 0.000 1.034 100 S CB -0.339 62.660 63.200 -0.335 0.000 0.879 100 S HN 0.614 nan 8.310 nan 0.000 0.528 101 N N 0.282 119.070 118.700 0.147 0.000 2.514 101 N HA 0.466 5.205 4.740 -0.001 0.000 0.299 101 N C 0.669 176.326 175.510 0.244 0.000 1.292 101 N CA -0.309 52.837 53.050 0.160 0.000 0.963 101 N CB 0.274 38.816 38.487 0.091 0.000 1.124 101 N HN 0.517 nan 8.380 nan 0.000 0.580 102 S N -1.161 114.629 115.700 0.150 0.000 4.112 102 S HA -0.300 4.169 4.470 -0.001 0.000 0.602 102 S C 1.465 176.164 174.600 0.165 0.000 1.939 102 S CA 1.597 59.869 58.200 0.119 0.000 4.230 102 S CB -2.079 61.175 63.200 0.090 0.000 0.245 102 S HN 1.052 nan 8.310 nan 0.000 0.530 103 G N -0.300 108.598 108.800 0.164 0.000 2.501 103 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.220 103 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.220 103 G C 0.963 175.938 174.900 0.126 0.000 1.114 103 G CA 1.289 46.500 45.100 0.185 0.000 0.757 103 G HN 0.541 nan 8.290 nan 0.000 0.559 104 F N -0.191 119.930 119.950 0.285 0.000 2.797 104 F HA 0.357 4.883 4.527 -0.001 0.000 0.302 104 F C 1.423 177.319 175.800 0.160 0.000 1.130 104 F CA -0.252 57.871 58.000 0.205 0.000 1.387 104 F CB 0.090 39.177 39.000 0.145 0.000 1.107 104 F HN -0.091 nan 8.300 nan 0.000 0.577 105 L N 0.003 121.376 121.223 0.250 0.000 4.491 105 L HA -0.355 3.984 4.340 -0.001 0.000 0.433 105 L C 1.503 178.420 176.870 0.078 0.000 1.135 105 L CA 0.642 55.566 54.840 0.140 0.000 0.971 105 L CB -2.314 39.830 42.059 0.143 0.000 1.949 105 L HN 0.498 nan 8.230 nan 0.000 0.953 106 G N -1.133 107.730 108.800 0.105 0.000 2.148 106 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.254 106 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.254 106 G C 0.529 175.404 174.900 -0.040 0.000 0.981 106 G CA 0.786 45.907 45.100 0.034 0.000 0.670 106 G HN 0.940 nan 8.290 nan 0.000 0.528 107 V N -4.718 115.128 119.914 -0.112 0.000 3.562 107 V HA 0.735 4.854 4.120 -0.001 0.000 0.270 107 V C 0.667 176.362 176.094 -0.665 0.000 1.418 107 V CA 0.159 62.213 62.300 -0.409 0.000 1.033 107 V CB -0.211 31.256 31.823 -0.592 0.000 0.820 107 V HN 0.260 nan 8.190 nan 0.000 0.441 108 F N 0.391 120.379 119.950 0.064 0.000 2.640 108 F HA 0.724 5.250 4.527 -0.001 0.000 0.324 108 F C 0.764 176.524 175.800 -0.067 0.000 1.077 108 F CA -1.055 56.963 58.000 0.029 0.000 0.965 108 F CB 1.568 40.612 39.000 0.073 0.000 1.351 108 F HN -0.244 nan 8.300 nan 0.000 0.487 109 D N -0.811 119.609 120.400 0.033 0.000 2.473 109 D HA 0.113 4.752 4.640 -0.001 0.000 0.230 109 D C 0.117 176.127 176.300 -0.483 0.000 1.097 109 D CA 0.740 54.522 54.000 -0.363 0.000 0.861 109 D CB 0.825 41.501 40.800 -0.206 0.000 1.114 109 D HN 0.419 nan 8.370 nan 0.000 0.500 110 S N 0.077 115.741 115.700 -0.060 0.000 2.705 110 S HA 0.325 4.794 4.470 -0.001 0.000 0.280 110 S C -0.542 174.076 174.600 0.030 0.000 1.174 110 S CA -0.724 57.528 58.200 0.087 0.000 0.823 110 S CB 2.014 65.219 63.200 0.008 0.000 1.162 110 S HN -0.086 nan 8.310 nan 0.000 0.487 111 D N -0.139 120.240 120.400 -0.035 0.000 2.388 111 D HA 0.210 4.849 4.640 -0.001 0.000 0.221 111 D C -0.200 176.051 176.300 -0.081 0.000 1.133 111 D CA -0.116 53.752 54.000 -0.219 0.000 0.831 111 D CB 0.041 40.727 40.800 -0.190 0.000 0.962 111 D HN 0.262 nan 8.370 nan 0.000 0.502 112 V N 1.750 121.643 119.914 -0.035 0.000 2.417 112 V HA 0.141 4.260 4.120 -0.001 0.000 0.291 112 V C -0.559 175.538 176.094 0.006 0.000 1.024 112 V CA -1.253 61.055 62.300 0.013 0.000 0.861 112 V CB 1.083 32.926 31.823 0.034 0.000 0.985 112 V HN 0.138 nan 8.190 nan 0.000 0.436 113 Y N 4.358 124.618 120.300 -0.067 0.000 2.865 113 Y HA 0.066 4.615 4.550 -0.001 0.000 0.338 113 Y C 0.209 176.090 175.900 -0.031 0.000 1.269 113 Y CA 0.679 58.741 58.100 -0.063 0.000 1.585 113 Y CB 0.268 38.701 38.460 -0.045 0.000 1.224 113 Y HN 0.753 nan 8.280 nan 0.000 0.554 114 D N 5.264 125.305 120.400 -0.599 0.000 2.358 114 D HA 0.093 4.732 4.640 -0.001 0.000 0.253 114 D C 0.414 176.391 176.300 -0.539 0.000 1.288 114 D CA -0.459 53.297 54.000 -0.408 0.000 0.950 114 D CB 0.263 40.956 40.800 -0.178 0.000 1.197 114 D HN 0.698 nan 8.370 nan 0.000 0.550 115 N N 1.514 119.867 118.700 -0.578 0.000 2.258 115 N HA -0.233 4.506 4.740 -0.001 0.000 0.187 115 N C 1.539 176.967 175.510 -0.138 0.000 1.012 115 N CA 1.972 54.831 53.050 -0.319 0.000 0.870 115 N CB 0.267 38.742 38.487 -0.020 0.000 0.977 115 N HN 0.335 nan 8.380 nan 0.000 0.434 116 S N -1.041 114.595 115.700 -0.107 0.000 2.469 116 S HA -0.015 4.454 4.470 -0.001 0.000 0.238 116 S C 1.987 176.553 174.600 -0.056 0.000 0.998 116 S CA 0.714 58.879 58.200 -0.058 0.000 0.957 116 S CB -0.481 62.692 63.200 -0.045 0.000 0.764 116 S HN 0.417 nan 8.310 nan 0.000 0.514 117 A N 0.866 123.644 122.820 -0.070 0.000 2.015 117 A HA 0.003 4.322 4.320 -0.001 0.000 0.219 117 A C 1.234 178.803 177.584 -0.025 0.000 1.163 117 A CA 1.023 53.042 52.037 -0.030 0.000 0.646 117 A CB -0.565 18.459 19.000 0.040 0.000 0.806 117 A HN 0.449 nan 8.150 nan 0.000 0.448 118 Q N -0.195 119.592 119.800 -0.022 0.000 2.435 118 Q HA -0.150 4.189 4.340 -0.001 0.000 0.312 118 Q C -0.745 175.255 176.000 -0.000 0.000 1.333 118 Q CA 1.509 57.311 55.803 -0.001 0.000 0.883 118 Q CB -2.508 26.224 28.738 -0.009 0.000 1.170 118 Q HN 0.599 nan 8.270 nan 0.000 0.443 119 T N -0.821 113.761 114.554 0.047 0.000 2.916 119 T HA 0.661 5.011 4.350 -0.001 0.000 0.298 119 T C -0.317 174.494 174.700 0.185 0.000 1.031 119 T CA -0.504 61.617 62.100 0.035 0.000 0.993 119 T CB 2.515 71.312 68.868 -0.120 0.000 1.045 119 T HN 0.008 nan 8.240 nan 0.000 0.454 120 V N 1.924 121.913 119.914 0.126 0.000 2.735 120 V HA 0.966 5.085 4.120 -0.001 0.000 0.310 120 V C -0.412 175.790 176.094 0.179 0.000 1.061 120 V CA -0.651 61.775 62.300 0.211 0.000 0.913 120 V CB 1.747 33.672 31.823 0.170 0.000 1.005 120 V HN 1.156 nan 8.190 nan 0.000 0.428 121 A N 3.448 126.432 122.820 0.273 0.000 2.594 121 A HA 0.878 5.197 4.320 -0.001 0.000 0.295 121 A C -1.557 176.181 177.584 0.257 0.000 1.071 121 A CA -0.541 51.629 52.037 0.223 0.000 0.685 121 A CB 2.125 21.233 19.000 0.179 0.000 1.285 121 A HN 0.644 nan 8.150 nan 0.000 0.405 122 V N 2.356 122.442 119.914 0.286 0.000 2.357 122 V HA 0.441 4.560 4.120 -0.001 0.000 0.284 122 V C -0.036 176.065 176.094 0.011 0.000 1.018 122 V CA -0.321 62.081 62.300 0.170 0.000 0.841 122 V CB 1.128 33.134 31.823 0.305 0.000 0.991 122 V HN 1.004 nan 8.190 nan 0.000 0.437 123 E N 4.097 124.184 120.200 -0.189 0.000 2.212 123 E HA 0.667 5.016 4.350 -0.001 0.000 0.270 123 E C -1.583 174.587 176.600 -0.716 0.000 0.956 123 E CA -0.740 55.530 56.400 -0.217 0.000 0.825 123 E CB 1.793 31.503 29.700 0.016 0.000 1.167 123 E HN 0.414 nan 8.360 nan 0.000 0.400 124 F N 1.299 121.289 119.950 0.066 0.000 2.564 124 F HA 0.211 4.737 4.527 -0.002 0.000 0.368 124 F C -0.334 175.591 175.800 0.209 0.000 1.127 124 F CA -0.947 57.029 58.000 -0.040 0.000 1.170 124 F CB 1.142 40.014 39.000 -0.214 0.000 1.397 124 F HN 0.426 nan 8.300 nan 0.000 0.493 125 D N 1.728 122.201 120.400 0.122 0.000 2.336 125 D HA 0.084 4.723 4.640 -0.001 0.000 0.249 125 D C 1.194 177.595 176.300 0.167 0.000 1.213 125 D CA 0.280 54.302 54.000 0.037 0.000 0.870 125 D CB 1.352 41.864 40.800 -0.479 0.000 1.076 125 D HN 0.568 nan 8.370 nan 0.000 0.483 126 T N 0.939 115.661 114.554 0.280 0.000 3.060 126 T HA 0.134 4.483 4.350 -0.001 0.000 0.249 126 T C 0.488 175.321 174.700 0.222 0.000 1.079 126 T CA -0.320 61.893 62.100 0.188 0.000 1.013 126 T CB -0.014 68.973 68.868 0.199 0.000 0.975 126 T HN 0.248 nan 8.240 nan 0.000 0.518 127 F N 1.808 121.824 119.950 0.110 0.000 2.518 127 F HA 0.633 5.159 4.527 -0.001 0.000 0.323 127 F C -0.352 175.507 175.800 0.099 0.000 1.129 127 F CA -1.186 56.876 58.000 0.104 0.000 0.920 127 F CB 2.154 41.227 39.000 0.121 0.000 1.160 127 F HN -0.067 nan 8.300 nan 0.000 0.440 128 S N 4.845 120.133 115.700 -0.688 0.000 2.422 128 S HA 0.274 4.743 4.470 -0.001 0.000 0.283 128 S C -0.584 173.545 174.600 -0.786 0.000 1.163 128 S CA -0.521 57.364 58.200 -0.524 0.000 1.054 128 S CB -0.561 62.425 63.200 -0.355 0.000 0.967 128 S HN 0.650 nan 8.310 nan 0.000 0.499 129 N N 3.371 121.765 118.700 -0.510 0.000 2.439 129 N HA 0.128 4.867 4.740 -0.001 0.000 0.243 129 N C 1.412 176.525 175.510 -0.661 0.000 1.088 129 N CA -0.115 52.547 53.050 -0.648 0.000 0.940 129 N CB 1.201 39.002 38.487 -1.144 0.000 1.180 129 N HN 0.687 nan 8.380 nan 0.000 0.505 130 T N -1.455 112.829 114.554 -0.452 0.000 2.802 130 T HA -0.239 4.110 4.350 -0.001 0.000 0.269 130 T C 1.102 175.630 174.700 -0.288 0.000 1.062 130 T CA 1.263 63.176 62.100 -0.312 0.000 1.133 130 T CB -0.149 68.593 68.868 -0.210 0.000 0.852 130 T HN 0.284 nan 8.240 nan 0.000 0.485 131 D N 0.373 120.529 120.400 -0.407 0.000 2.378 131 D HA 0.060 4.699 4.640 -0.001 0.000 0.222 131 D C 0.951 177.259 176.300 0.015 0.000 0.980 131 D CA 1.136 55.005 54.000 -0.217 0.000 0.907 131 D CB -0.032 40.639 40.800 -0.216 0.000 0.899 131 D HN 0.939 nan 8.370 nan 0.000 0.527 132 W N -2.487 118.785 121.300 -0.046 0.000 0.961 132 W HA 0.280 4.939 4.660 -0.001 0.000 0.146 132 W C -0.707 175.769 176.519 -0.072 0.000 0.655 132 W CA -0.441 56.874 57.345 -0.049 0.000 0.539 132 W CB -0.103 29.331 29.460 -0.042 0.000 0.697 132 W HN -0.381 nan 8.180 nan 0.000 0.433 133 D N 2.676 123.044 120.400 -0.053 0.000 2.348 133 D HA 0.416 5.056 4.640 -0.001 0.000 0.249 133 D C -1.986 174.218 176.300 -0.160 0.000 1.110 133 D CA -1.178 52.801 54.000 -0.036 0.000 0.967 133 D CB 0.934 41.703 40.800 -0.053 0.000 1.139 133 D HN -0.211 nan 8.370 nan 0.000 0.466 134 P HA 0.202 nan 4.420 nan 0.000 0.277 134 P C 0.718 177.919 177.300 -0.165 0.000 1.271 134 P CA -0.313 62.649 63.100 -0.230 0.000 0.795 134 P CB 0.541 32.050 31.700 -0.319 0.000 1.101 135 T N -1.370 113.121 114.554 -0.106 0.000 2.746 135 T HA -0.050 4.299 4.350 -0.001 0.000 0.267 135 T C 1.036 175.702 174.700 -0.057 0.000 1.039 135 T CA 1.589 63.638 62.100 -0.084 0.000 1.142 135 T CB -0.372 68.460 68.868 -0.060 0.000 0.866 135 T HN 0.630 nan 8.240 nan 0.000 0.444 136 S N 0.184 115.879 115.700 -0.008 0.000 2.767 136 S HA 0.579 5.049 4.470 -0.001 0.000 0.300 136 S C -0.234 174.467 174.600 0.169 0.000 1.123 136 S CA -1.198 57.021 58.200 0.032 0.000 0.992 136 S CB 1.341 64.552 63.200 0.019 0.000 1.138 136 S HN 0.215 nan 8.310 nan 0.000 0.550 137 R N 1.613 122.166 120.500 0.088 0.000 2.679 137 R HA 0.297 4.637 4.340 -0.001 0.000 0.268 137 R C 0.081 176.560 176.300 0.298 0.000 1.044 137 R CA 0.149 56.315 56.100 0.110 0.000 1.105 137 R CB -0.053 30.125 30.300 -0.204 0.000 0.989 137 R HN 0.887 nan 8.270 nan 0.000 0.447 138 H N -0.117 119.144 119.070 0.318 0.000 2.981 138 H HA 0.398 4.953 4.556 -0.001 0.000 0.327 138 H C -0.915 174.569 175.328 0.258 0.000 1.342 138 H CA -0.965 55.255 56.048 0.286 0.000 1.123 138 H CB 0.982 30.831 29.762 0.145 0.000 1.851 138 H HN 0.358 nan 8.280 nan 0.000 0.531 139 I N 0.728 121.389 120.570 0.151 0.000 2.412 139 I HA 0.588 4.757 4.170 -0.001 0.000 0.296 139 I C 0.433 176.549 176.117 -0.003 0.000 0.987 139 I CA -0.419 60.793 61.300 -0.147 0.000 1.180 139 I CB 1.925 39.836 38.000 -0.149 0.000 1.340 139 I HN 0.794 nan 8.210 nan 0.000 0.455 140 G N 5.910 114.657 108.800 -0.090 0.000 2.690 140 G HA2 0.697 4.656 3.960 -0.001 0.000 0.293 140 G HA3 0.697 4.656 3.960 -0.001 0.000 0.293 140 G C -1.263 173.645 174.900 0.014 0.000 1.399 140 G CA -0.525 44.605 45.100 0.050 0.000 0.890 140 G HN 0.442 nan 8.290 nan 0.000 0.485 141 I N 1.711 122.316 120.570 0.058 0.000 2.330 141 I HA 0.250 4.419 4.170 -0.001 0.000 0.289 141 I C -1.001 175.165 176.117 0.083 0.000 1.001 141 I CA -0.725 60.627 61.300 0.087 0.000 1.193 141 I CB 1.668 39.726 38.000 0.096 0.000 1.345 141 I HN 0.205 nan 8.210 nan 0.000 0.461 142 D N 6.762 127.231 120.400 0.115 0.000 2.303 142 D HA 0.335 4.974 4.640 -0.001 0.000 0.236 142 D C -0.454 175.912 176.300 0.110 0.000 1.068 142 D CA -0.167 53.865 54.000 0.055 0.000 0.830 142 D CB 2.476 43.342 40.800 0.110 0.000 1.109 142 D HN 0.050 nan 8.370 nan 0.000 0.496 143 V N 3.830 123.758 119.914 0.023 0.000 2.284 143 V HA 0.208 4.327 4.120 -0.001 0.000 0.274 143 V C 0.348 176.464 176.094 0.036 0.000 1.023 143 V CA -0.905 61.461 62.300 0.110 0.000 0.808 143 V CB 0.382 32.299 31.823 0.157 0.000 1.035 143 V HN 0.561 nan 8.190 nan 0.000 0.445 144 N N 2.154 120.882 118.700 0.045 0.000 2.721 144 N HA -0.186 4.553 4.740 -0.001 0.000 0.249 144 N C -0.032 175.240 175.510 -0.395 0.000 1.072 144 N CA 1.548 54.553 53.050 -0.075 0.000 0.710 144 N CB -0.486 37.804 38.487 -0.328 0.000 0.993 144 N HN 0.898 nan 8.380 nan 0.000 0.547 145 S N -1.054 114.064 115.700 -0.969 0.000 2.614 145 S HA 0.360 4.829 4.470 -0.001 0.000 0.280 145 S C 0.187 174.022 174.600 -1.275 0.000 1.111 145 S CA -0.692 56.976 58.200 -0.887 0.000 0.847 145 S CB 0.692 63.673 63.200 -0.364 0.000 1.079 145 S HN 0.023 nan 8.310 nan 0.000 0.452 146 I N 2.741 122.783 120.570 -0.880 0.000 3.251 146 I HA 0.349 4.519 4.170 -0.001 0.000 0.277 146 I C 0.972 176.705 176.117 -0.640 0.000 1.268 146 I CA 0.786 61.657 61.300 -0.714 0.000 1.449 146 I CB -0.227 37.317 38.000 -0.760 0.000 1.083 146 I HN 0.594 nan 8.210 nan 0.000 0.464 147 K N 1.592 121.671 120.400 -0.535 0.000 2.171 147 K HA 0.174 4.493 4.320 -0.001 0.000 0.274 147 K C 0.002 176.520 176.600 -0.137 0.000 1.110 147 K CA -0.121 56.008 56.287 -0.263 0.000 0.952 147 K CB 0.150 32.568 32.500 -0.136 0.000 1.309 147 K HN 0.148 nan 8.250 nan 0.000 0.414 148 S N 3.319 118.983 115.700 -0.060 0.000 2.553 148 S HA -0.093 4.377 4.470 -0.001 0.000 0.293 148 S C 1.509 176.108 174.600 -0.001 0.000 1.296 148 S CA -0.085 58.110 58.200 -0.008 0.000 1.046 148 S CB 0.239 63.476 63.200 0.062 0.000 0.810 148 S HN 0.715 nan 8.310 nan 0.000 0.505 149 I N -1.396 119.180 120.570 0.011 0.000 3.578 149 I HA 0.424 4.594 4.170 -0.001 0.000 0.295 149 I C 0.574 176.704 176.117 0.022 0.000 1.280 149 I CA 0.223 61.531 61.300 0.013 0.000 1.347 149 I CB 0.086 38.099 38.000 0.021 0.000 1.051 149 I HN 0.330 nan 8.210 nan 0.000 0.460 150 R N 1.370 121.889 120.500 0.033 0.000 2.633 150 R HA 0.433 4.773 4.340 -0.001 0.000 0.255 150 R C -1.053 175.279 176.300 0.054 0.000 1.106 150 R CA 0.196 56.319 56.100 0.038 0.000 0.959 150 R CB 1.173 31.497 30.300 0.041 0.000 1.259 150 R HN 0.364 nan 8.270 nan 0.000 0.453 151 T N 0.251 114.837 114.554 0.054 0.000 2.865 151 T HA 0.957 5.306 4.350 -0.001 0.000 0.294 151 T C -1.034 173.722 174.700 0.093 0.000 1.119 151 T CA -0.423 61.729 62.100 0.087 0.000 1.007 151 T CB 1.987 70.892 68.868 0.062 0.000 1.225 151 T HN 0.797 nan 8.240 nan 0.000 0.515 152 A N 0.779 123.682 122.820 0.139 0.000 2.520 152 A HA 0.731 5.051 4.320 -0.001 0.000 0.298 152 A C -0.143 177.560 177.584 0.198 0.000 1.051 152 A CA -0.846 51.281 52.037 0.150 0.000 0.690 152 A CB 1.526 20.618 19.000 0.154 0.000 1.281 152 A HN 0.857 nan 8.150 nan 0.000 0.402 153 S N 0.882 116.691 115.700 0.182 0.000 2.560 153 S HA 0.344 4.813 4.470 -0.001 0.000 0.284 153 S C -0.739 173.927 174.600 0.110 0.000 1.327 153 S CA 0.526 58.829 58.200 0.170 0.000 1.055 153 S CB 0.129 63.413 63.200 0.140 0.000 0.868 153 S HN 0.858 nan 8.310 nan 0.000 0.506 154 W N 2.433 123.594 121.300 -0.232 0.000 2.781 154 W HA 0.614 5.274 4.660 -0.001 0.000 0.333 154 W C -0.329 175.930 176.519 -0.434 0.000 1.047 154 W CA -1.486 55.467 57.345 -0.654 0.000 1.236 154 W CB 0.738 29.998 29.460 -0.334 0.000 1.394 154 W HN 0.632 nan 8.180 nan 0.000 0.466 155 G N 6.224 114.674 108.800 -0.585 0.000 2.475 155 G HA2 0.391 4.350 3.960 -0.001 0.000 0.322 155 G HA3 0.391 4.350 3.960 -0.001 0.000 0.322 155 G C -1.307 173.378 174.900 -0.359 0.000 1.044 155 G CA -0.793 44.147 45.100 -0.266 0.000 1.047 155 G HN 0.640 nan 8.290 nan 0.000 0.436 156 L N 3.446 124.197 121.223 -0.787 0.000 2.562 156 L HA 0.482 4.821 4.340 -0.001 0.000 0.271 156 L C 0.786 177.486 176.870 -0.283 0.000 1.167 156 L CA -0.307 54.158 54.840 -0.625 0.000 0.917 156 L CB 0.405 41.992 42.059 -0.788 0.000 1.187 156 L HN 0.469 nan 8.230 nan 0.000 0.482 157 A N 4.808 127.389 122.820 -0.399 0.000 2.798 157 A HA 0.252 4.571 4.320 -0.001 0.000 0.316 157 A C 0.303 177.748 177.584 -0.232 0.000 1.506 157 A CA -0.574 51.203 52.037 -0.434 0.000 1.162 157 A CB -0.901 17.618 19.000 -0.801 0.000 1.138 157 A HN 0.832 nan 8.150 nan 0.000 0.532 158 N N 1.851 120.486 118.700 -0.109 0.000 2.294 158 N HA 0.187 4.926 4.740 -0.001 0.000 0.263 158 N C 1.411 176.989 175.510 0.113 0.000 1.281 158 N CA 1.961 55.014 53.050 0.004 0.000 0.846 158 N CB 0.204 38.686 38.487 -0.009 0.000 1.061 158 N HN 1.138 nan 8.380 nan 0.000 0.478 159 G N 1.843 110.773 108.800 0.216 0.000 2.168 159 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.263 159 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.263 159 G C -0.323 174.615 174.900 0.064 0.000 0.977 159 G CA 0.298 45.517 45.100 0.198 0.000 0.659 159 G HN 0.648 nan 8.290 nan 0.000 0.533 160 Q N 0.253 120.086 119.800 0.054 0.000 2.274 160 Q HA 0.312 4.651 4.340 -0.001 0.000 0.260 160 Q C 0.321 176.415 176.000 0.156 0.000 0.974 160 Q CA -0.701 55.131 55.803 0.048 0.000 0.876 160 Q CB 0.987 29.701 28.738 -0.041 0.000 1.297 160 Q HN 0.544 nan 8.270 nan 0.000 0.446 161 N N 0.423 119.212 118.700 0.148 0.000 2.407 161 N HA 0.182 4.921 4.740 -0.001 0.000 0.250 161 N C -0.746 174.930 175.510 0.277 0.000 1.236 161 N CA 0.070 53.218 53.050 0.164 0.000 0.879 161 N CB 0.498 39.045 38.487 0.101 0.000 1.088 161 N HN 0.526 nan 8.380 nan 0.000 0.450 162 A N 2.334 125.240 122.820 0.143 0.000 2.319 162 A HA 0.260 4.579 4.320 -0.001 0.000 0.310 162 A C -0.560 176.920 177.584 -0.172 0.000 1.152 162 A CA -0.643 51.356 52.037 -0.063 0.000 0.783 162 A CB 0.701 19.611 19.000 -0.150 0.000 1.184 162 A HN 0.660 nan 8.150 nan 0.000 0.474 163 E N 2.345 122.439 120.200 -0.177 0.000 2.081 163 E HA 0.428 4.777 4.350 -0.001 0.000 0.281 163 E C -0.938 175.485 176.600 -0.295 0.000 0.986 163 E CA -0.004 56.285 56.400 -0.186 0.000 0.796 163 E CB 1.194 30.846 29.700 -0.080 0.000 1.085 163 E HN 0.636 nan 8.360 nan 0.000 0.398 164 I N 3.647 123.918 120.570 -0.497 0.000 2.460 164 I HA 0.329 4.498 4.170 -0.001 0.000 0.298 164 I C -0.786 175.119 176.117 -0.354 0.000 0.989 164 I CA -1.004 59.952 61.300 -0.572 0.000 1.173 164 I CB 1.189 38.494 38.000 -1.158 0.000 1.338 164 I HN 0.294 nan 8.210 nan 0.000 0.456 165 L N 7.875 129.008 121.223 -0.150 0.000 2.406 165 L HA 0.631 4.970 4.340 -0.001 0.000 0.272 165 L C -1.213 175.676 176.870 0.032 0.000 0.980 165 L CA -0.079 54.750 54.840 -0.019 0.000 0.831 165 L CB 1.372 43.435 42.059 0.008 0.000 1.253 165 L HN 0.404 nan 8.230 nan 0.000 0.406 166 I N 4.139 124.753 120.570 0.073 0.000 2.466 166 I HA 0.607 4.776 4.170 -0.001 0.000 0.289 166 I C -0.414 175.720 176.117 0.029 0.000 1.026 166 I CA -0.427 60.938 61.300 0.108 0.000 1.078 166 I CB 2.297 40.428 38.000 0.217 0.000 1.249 166 I HN 0.705 nan 8.210 nan 0.000 0.429 167 T N 1.828 116.328 114.554 -0.090 0.000 2.906 167 T HA 0.559 4.908 4.350 -0.001 0.000 0.295 167 T C -1.316 173.124 174.700 -0.433 0.000 1.061 167 T CA -0.816 61.116 62.100 -0.279 0.000 1.000 167 T CB 2.136 70.864 68.868 -0.233 0.000 1.103 167 T HN 0.402 nan 8.240 nan 0.000 0.486 168 Y N 2.356 122.114 120.300 -0.903 0.000 2.338 168 Y HA 0.577 5.126 4.550 -0.001 0.000 0.333 168 Y C -0.841 174.723 175.900 -0.561 0.000 0.968 168 Y CA -1.268 56.311 58.100 -0.869 0.000 1.123 168 Y CB 1.653 39.194 38.460 -1.530 0.000 1.165 168 Y HN 0.822 nan 8.280 nan 0.000 0.452 169 N N 4.595 122.737 118.700 -0.930 0.000 2.546 169 N HA 0.301 5.040 4.740 -0.001 0.000 0.238 169 N C 0.486 175.553 175.510 -0.739 0.000 0.984 169 N CA 0.515 53.187 53.050 -0.630 0.000 0.935 169 N CB 1.595 39.839 38.487 -0.405 0.000 1.122 169 N HN 0.905 nan 8.380 nan 0.000 0.510 170 A N 3.653 126.183 122.820 -0.484 0.000 1.978 170 A HA -0.128 4.191 4.320 -0.001 0.000 0.220 170 A C 2.048 179.527 177.584 -0.176 0.000 1.170 170 A CA 1.951 53.845 52.037 -0.238 0.000 0.636 170 A CB -0.570 18.434 19.000 0.008 0.000 0.810 170 A HN 0.708 nan 8.150 nan 0.000 0.448 171 A N -0.544 122.172 122.820 -0.172 0.000 1.902 171 A HA -0.078 4.241 4.320 -0.001 0.000 0.217 171 A C 2.292 179.800 177.584 -0.125 0.000 1.181 171 A CA 2.389 54.355 52.037 -0.118 0.000 0.623 171 A CB -0.951 17.986 19.000 -0.105 0.000 0.818 171 A HN 0.833 nan 8.150 nan 0.000 0.443 172 T N -5.426 109.019 114.554 -0.181 0.000 3.023 172 T HA 0.277 4.626 4.350 -0.001 0.000 0.253 172 T C 0.666 175.266 174.700 -0.167 0.000 1.038 172 T CA 0.885 62.894 62.100 -0.152 0.000 0.962 172 T CB 0.022 68.801 68.868 -0.148 0.000 1.018 172 T HN 0.588 nan 8.240 nan 0.000 0.521 173 S N 0.071 115.613 115.700 -0.262 0.000 3.476 173 S HA -0.132 4.338 4.470 -0.001 0.000 0.309 173 S C -0.191 174.303 174.600 -0.178 0.000 1.222 173 S CA 0.350 58.431 58.200 -0.199 0.000 0.922 173 S CB -1.914 61.289 63.200 0.004 0.000 1.023 173 S HN 0.661 nan 8.310 nan 0.000 0.591 174 L N 1.447 122.475 121.223 -0.326 0.000 2.289 174 L HA 0.719 5.058 4.340 -0.001 0.000 0.285 174 L C -0.219 176.546 176.870 -0.175 0.000 1.049 174 L CA -0.141 54.594 54.840 -0.175 0.000 0.804 174 L CB 1.258 43.227 42.059 -0.151 0.000 1.195 174 L HN 0.398 nan 8.230 nan 0.000 0.428 175 L N 5.969 127.215 121.223 0.038 0.000 2.287 175 L HA 0.693 5.032 4.340 -0.001 0.000 0.287 175 L C -1.285 175.609 176.870 0.040 0.000 1.022 175 L CA -0.523 54.380 54.840 0.105 0.000 0.814 175 L CB 1.499 43.707 42.059 0.249 0.000 1.217 175 L HN 0.428 nan 8.230 nan 0.000 0.420 176 V N 4.105 124.016 119.914 -0.004 0.000 2.604 176 V HA 0.838 4.957 4.120 -0.001 0.000 0.305 176 V C -0.229 175.889 176.094 0.040 0.000 1.043 176 V CA -0.515 61.790 62.300 0.008 0.000 0.888 176 V CB 1.617 33.422 31.823 -0.031 0.000 0.995 176 V HN 0.850 nan 8.190 nan 0.000 0.429 177 A N 3.153 126.013 122.820 0.066 0.000 2.398 177 A HA 0.909 5.228 4.320 -0.001 0.000 0.301 177 A C -0.309 177.329 177.584 0.090 0.000 1.041 177 A CA -0.357 51.741 52.037 0.102 0.000 0.711 177 A CB 1.828 20.912 19.000 0.140 0.000 1.240 177 A HN 1.123 nan 8.150 nan 0.000 0.420 178 S N 1.702 117.447 115.700 0.075 0.000 2.568 178 S HA 0.855 5.324 4.470 -0.001 0.000 0.293 178 S C -0.914 173.699 174.600 0.022 0.000 1.089 178 S CA -0.688 57.547 58.200 0.059 0.000 0.945 178 S CB 1.600 64.814 63.200 0.024 0.000 1.077 178 S HN 1.413 nan 8.310 nan 0.000 0.485 179 L N 1.998 123.236 121.223 0.026 0.000 2.431 179 L HA 0.847 5.186 4.340 -0.001 0.000 0.266 179 L C -1.882 174.968 176.870 -0.033 0.000 0.978 179 L CA -0.702 54.085 54.840 -0.089 0.000 0.822 179 L CB 1.863 43.807 42.059 -0.192 0.000 1.310 179 L HN 0.709 nan 8.230 nan 0.000 0.409 180 V N 3.176 123.019 119.914 -0.119 0.000 2.588 180 V HA 0.379 4.499 4.120 -0.001 0.000 0.304 180 V C -1.037 175.018 176.094 -0.065 0.000 1.042 180 V CA -0.469 61.798 62.300 -0.055 0.000 0.877 180 V CB 1.906 33.708 31.823 -0.036 0.000 0.996 180 V HN 0.724 nan 8.190 nan 0.000 0.425 181 H N 6.293 125.443 119.070 0.134 0.000 2.683 181 H HA 0.272 4.828 4.556 -0.001 0.000 0.270 181 H C -1.566 173.811 175.328 0.083 0.000 1.201 181 H CA -1.777 54.354 56.048 0.138 0.000 1.277 181 H CB 1.717 31.610 29.762 0.220 0.000 1.400 181 H HN 0.471 nan 8.280 nan 0.000 0.504 182 P HA -0.232 nan 4.420 nan 0.000 0.216 182 P C 1.579 178.932 177.300 0.088 0.000 1.150 182 P CA 1.421 64.578 63.100 0.096 0.000 0.837 182 P CB 0.377 32.117 31.700 0.066 0.000 0.786 183 S N -0.420 115.338 115.700 0.096 0.000 2.399 183 S HA -0.128 4.341 4.470 -0.001 0.000 0.231 183 S C 2.225 176.859 174.600 0.057 0.000 1.022 183 S CA 1.460 59.697 58.200 0.062 0.000 0.983 183 S CB -1.334 61.895 63.200 0.048 0.000 0.803 183 S HN 0.226 nan 8.310 nan 0.000 0.480 184 R N 0.861 121.412 120.500 0.085 0.000 2.362 184 R HA 0.421 4.761 4.340 -0.001 0.000 0.227 184 R C 1.095 177.445 176.300 0.084 0.000 0.905 184 R CA 0.354 56.500 56.100 0.075 0.000 1.067 184 R CB -0.996 29.351 30.300 0.077 0.000 1.078 184 R HN 0.558 nan 8.270 nan 0.000 0.516 185 R N 0.524 121.076 120.500 0.086 0.000 3.627 185 R HA -0.146 4.193 4.340 -0.001 0.000 0.281 185 R C -0.043 176.281 176.300 0.041 0.000 1.140 185 R CA 1.089 57.223 56.100 0.056 0.000 0.761 185 R CB -2.793 27.526 30.300 0.032 0.000 1.181 185 R HN 0.721 nan 8.270 nan 0.000 0.472 186 T N -2.468 112.136 114.554 0.082 0.000 2.944 186 T HA 0.728 5.077 4.350 -0.001 0.000 0.284 186 T C 0.179 174.807 174.700 -0.119 0.000 1.010 186 T CA -0.089 62.002 62.100 -0.015 0.000 1.025 186 T CB 2.333 71.268 68.868 0.112 0.000 1.079 186 T HN 0.271 nan 8.240 nan 0.000 0.516 187 S N 0.002 115.422 115.700 -0.467 0.000 2.537 187 S HA 0.703 5.173 4.470 -0.001 0.000 0.271 187 S C -1.971 172.176 174.600 -0.755 0.000 1.148 187 S CA -1.012 56.951 58.200 -0.396 0.000 0.868 187 S CB 0.833 63.930 63.200 -0.172 0.000 1.115 187 S HN 0.824 nan 8.310 nan 0.000 0.461 188 Y N 0.384 120.723 120.300 0.064 0.000 2.615 188 Y HA 0.832 5.381 4.550 -0.001 0.000 0.341 188 Y C -0.367 175.560 175.900 0.046 0.000 1.089 188 Y CA -1.143 57.006 58.100 0.080 0.000 1.049 188 Y CB 1.729 40.272 38.460 0.138 0.000 1.296 188 Y HN 0.954 nan 8.280 nan 0.000 0.470 189 I N 1.018 121.712 120.570 0.206 0.000 2.908 189 I HA 0.727 4.896 4.170 -0.001 0.000 0.300 189 I C -1.902 174.280 176.117 0.108 0.000 1.385 189 I CA -0.899 60.473 61.300 0.120 0.000 1.004 189 I CB 2.112 40.152 38.000 0.067 0.000 1.309 189 I HN 0.466 nan 8.210 nan 0.000 0.449 190 V N 3.264 123.226 119.914 0.080 0.000 3.087 190 V HA 0.807 4.927 4.120 -0.001 0.000 0.306 190 V C -0.857 175.268 176.094 0.051 0.000 1.187 190 V CA -0.599 61.741 62.300 0.068 0.000 0.999 190 V CB 1.787 33.649 31.823 0.065 0.000 1.049 190 V HN 0.822 nan 8.190 nan 0.000 0.431 191 S N 1.043 116.769 115.700 0.044 0.000 2.537 191 S HA 0.929 5.398 4.470 -0.001 0.000 0.270 191 S C -1.220 173.401 174.600 0.035 0.000 1.142 191 S CA -0.652 57.568 58.200 0.033 0.000 0.870 191 S CB 2.635 65.842 63.200 0.012 0.000 1.112 191 S HN 1.209 nan 8.310 nan 0.000 0.466 192 E N 0.825 121.049 120.200 0.040 0.000 2.401 192 E HA 0.355 4.705 4.350 -0.001 0.000 0.283 192 E C -1.237 175.396 176.600 0.055 0.000 1.053 192 E CA -0.581 55.844 56.400 0.041 0.000 0.842 192 E CB 1.223 30.953 29.700 0.050 0.000 1.222 192 E HN 0.857 nan 8.360 nan 0.000 0.429 193 R N 1.399 121.926 120.500 0.044 0.000 2.490 193 R HA 0.735 5.074 4.340 -0.001 0.000 0.278 193 R C -0.787 175.575 176.300 0.104 0.000 1.069 193 R CA -0.756 55.382 56.100 0.064 0.000 1.080 193 R CB 1.021 31.337 30.300 0.027 0.000 1.030 193 R HN 0.135 nan 8.270 nan 0.000 0.491 194 V N 2.048 122.070 119.914 0.180 0.000 2.525 194 V HA 0.072 4.191 4.120 -0.001 0.000 0.299 194 V C -0.871 175.337 176.094 0.189 0.000 1.034 194 V CA -0.842 61.565 62.300 0.178 0.000 0.863 194 V CB 1.701 33.643 31.823 0.199 0.000 0.999 194 V HN 0.828 nan 8.190 nan 0.000 0.423 195 D N 3.724 124.190 120.400 0.110 0.000 2.508 195 D HA 0.157 4.796 4.640 -0.001 0.000 0.224 195 D C 0.987 177.316 176.300 0.049 0.000 1.171 195 D CA -0.117 53.930 54.000 0.079 0.000 1.006 195 D CB 0.601 41.423 40.800 0.036 0.000 1.073 195 D HN 0.425 nan 8.370 nan 0.000 0.513 196 I N 2.240 122.843 120.570 0.054 0.000 2.151 196 I HA -0.310 3.859 4.170 -0.001 0.000 0.243 196 I C 2.443 178.507 176.117 -0.089 0.000 1.080 196 I CA 1.911 63.199 61.300 -0.019 0.000 1.339 196 I CB -0.391 37.542 38.000 -0.111 0.000 1.039 196 I HN 0.525 nan 8.210 nan 0.000 0.409 197 T N -2.104 112.281 114.554 -0.281 0.000 2.977 197 T HA -0.187 4.163 4.350 -0.001 0.000 0.271 197 T C 1.757 176.259 174.700 -0.329 0.000 1.105 197 T CA 1.546 63.203 62.100 -0.739 0.000 1.116 197 T CB -0.656 67.754 68.868 -0.763 0.000 0.878 197 T HN 0.502 nan 8.240 nan 0.000 0.509 198 N N 0.422 119.051 118.700 -0.118 0.000 2.356 198 N HA -0.024 4.715 4.740 -0.001 0.000 0.178 198 N C 1.176 176.721 175.510 0.058 0.000 1.075 198 N CA 0.361 53.402 53.050 -0.016 0.000 0.889 198 N CB 0.361 38.849 38.487 0.003 0.000 0.999 198 N HN 0.416 nan 8.380 nan 0.000 0.464 199 E N 0.095 120.338 120.200 0.071 0.000 2.431 199 E HA 0.250 4.600 4.350 -0.001 0.000 0.200 199 E C 0.247 176.905 176.600 0.097 0.000 0.995 199 E CA 0.102 56.567 56.400 0.108 0.000 0.915 199 E CB 1.318 31.095 29.700 0.128 0.000 0.930 199 E HN 0.338 nan 8.360 nan 0.000 0.496 200 L N 1.310 122.607 121.223 0.123 0.000 2.359 200 L HA 0.442 4.781 4.340 -0.001 0.000 0.256 200 L C -2.468 174.539 176.870 0.228 0.000 1.026 200 L CA -2.299 52.626 54.840 0.141 0.000 0.828 200 L CB 2.545 44.682 42.059 0.130 0.000 1.406 200 L HN -0.204 nan 8.230 nan 0.000 0.413 201 P HA 0.098 nan 4.420 nan 0.000 0.276 201 P C -0.002 177.242 177.300 -0.093 0.000 1.261 201 P CA -0.314 62.840 63.100 0.090 0.000 0.800 201 P CB 1.145 32.861 31.700 0.026 0.000 1.066 202 E N -0.217 119.795 120.200 -0.313 0.000 2.085 202 E HA -0.165 4.184 4.350 -0.001 0.000 0.194 202 E C -0.197 176.012 176.600 -0.652 0.000 0.994 202 E CA 1.301 57.182 56.400 -0.866 0.000 0.801 202 E CB -0.131 29.284 29.700 -0.474 0.000 0.743 202 E HN 0.418 nan 8.360 nan 0.000 0.453 203 Y N -0.487 119.662 120.300 -0.252 0.000 2.393 203 Y HA 0.388 4.937 4.550 -0.001 0.000 0.341 203 Y C -0.089 175.718 175.900 -0.154 0.000 0.988 203 Y CA -1.025 56.970 58.100 -0.176 0.000 1.078 203 Y CB 1.935 40.313 38.460 -0.136 0.000 1.203 203 Y HN -0.158 nan 8.280 nan 0.000 0.453 204 V N -1.423 118.478 119.914 -0.022 0.000 3.160 204 V HA 0.758 4.878 4.120 -0.001 0.000 0.310 204 V C -0.613 175.410 176.094 -0.118 0.000 1.181 204 V CA -0.997 61.244 62.300 -0.098 0.000 1.047 204 V CB 1.990 33.728 31.823 -0.142 0.000 1.068 204 V HN 0.610 nan 8.190 nan 0.000 0.441 205 S N 2.096 117.674 115.700 -0.204 0.000 2.451 205 S HA 0.781 5.250 4.470 -0.001 0.000 0.301 205 S C -0.252 174.259 174.600 -0.148 0.000 1.116 205 S CA -0.543 57.539 58.200 -0.197 0.000 1.093 205 S CB 1.005 63.943 63.200 -0.437 0.000 1.017 205 S HN 0.962 nan 8.310 nan 0.000 0.482 206 I N 0.155 120.739 120.570 0.022 0.000 2.525 206 I HA 1.030 5.199 4.170 -0.001 0.000 0.301 206 I C 0.389 176.688 176.117 0.304 0.000 0.992 206 I CA -0.547 60.740 61.300 -0.021 0.000 1.162 206 I CB 1.543 39.456 38.000 -0.145 0.000 1.332 206 I HN 0.733 nan 8.210 nan 0.000 0.458 207 G N 3.857 112.549 108.800 -0.180 0.000 2.356 207 G HA2 0.428 4.387 3.960 -0.001 0.000 0.281 207 G HA3 0.428 4.387 3.960 -0.001 0.000 0.281 207 G C -1.855 172.370 174.900 -1.125 0.000 1.246 207 G CA -0.817 43.935 45.100 -0.580 0.000 0.889 207 G HN 0.564 nan 8.290 nan 0.000 0.486 208 F N 0.039 119.580 119.950 -0.682 0.000 2.561 208 F HA 0.851 5.377 4.527 -0.001 0.000 0.321 208 F C 0.496 175.997 175.800 -0.497 0.000 1.065 208 F CA -0.844 56.841 58.000 -0.524 0.000 0.934 208 F CB 2.655 41.334 39.000 -0.536 0.000 1.215 208 F HN 0.500 nan 8.300 nan 0.000 0.471 209 S N 0.928 116.568 115.700 -0.100 0.000 2.548 209 S HA 0.903 5.372 4.470 -0.001 0.000 0.276 209 S C -1.426 173.121 174.600 -0.088 0.000 1.129 209 S CA -0.315 57.815 58.200 -0.118 0.000 0.931 209 S CB 1.297 64.444 63.200 -0.088 0.000 1.068 209 S HN 1.038 nan 8.310 nan 0.000 0.480 210 A N 2.408 125.143 122.820 -0.142 0.000 2.572 210 A HA 0.938 5.257 4.320 -0.001 0.000 0.295 210 A C -0.427 177.022 177.584 -0.225 0.000 1.072 210 A CA -0.517 51.351 52.037 -0.281 0.000 0.691 210 A CB 1.595 20.309 19.000 -0.475 0.000 1.291 210 A HN 1.214 nan 8.150 nan 0.000 0.404 211 T N -1.565 112.837 114.554 -0.253 0.000 2.843 211 T HA 0.862 5.211 4.350 -0.001 0.000 0.302 211 T C -0.161 174.558 174.700 0.032 0.000 1.232 211 T CA 0.005 62.067 62.100 -0.062 0.000 1.009 211 T CB 1.390 70.268 68.868 0.017 0.000 1.254 211 T HN 1.647 nan 8.240 nan 0.000 0.504 212 T N -1.509 113.095 114.554 0.083 0.000 2.910 212 T HA 0.810 5.159 4.350 -0.001 0.000 0.287 212 T C 0.762 175.484 174.700 0.037 0.000 1.050 212 T CA -0.545 61.623 62.100 0.113 0.000 1.011 212 T CB 1.117 70.050 68.868 0.109 0.000 1.195 212 T HN 1.105 nan 8.240 nan 0.000 0.540 213 G N -0.627 108.178 108.800 0.008 0.000 2.634 213 G HA2 0.467 4.426 3.960 -0.001 0.000 0.255 213 G HA3 0.467 4.426 3.960 -0.001 0.000 0.255 213 G C 0.423 175.298 174.900 -0.040 0.000 1.205 213 G CA -0.786 44.271 45.100 -0.072 0.000 0.884 213 G HN 0.757 nan 8.290 nan 0.000 0.549 214 L N 0.149 121.320 121.223 -0.087 0.000 2.316 214 L HA 0.098 4.437 4.340 -0.001 0.000 0.207 214 L C 2.161 179.006 176.870 -0.041 0.000 1.070 214 L CA 0.205 55.017 54.840 -0.047 0.000 0.820 214 L CB -0.356 41.676 42.059 -0.044 0.000 0.992 214 L HN 0.423 nan 8.230 nan 0.000 0.466 215 S N -0.531 115.114 115.700 -0.092 0.000 2.463 215 S HA -0.010 4.459 4.470 -0.001 0.000 0.241 215 S C 0.774 175.421 174.600 0.078 0.000 1.299 215 S CA -0.501 57.667 58.200 -0.053 0.000 0.979 215 S CB 0.478 63.555 63.200 -0.205 0.000 0.950 215 S HN 0.147 nan 8.310 nan 0.000 0.516 216 E N 0.858 121.166 120.200 0.179 0.000 4.520 216 E HA 0.030 4.379 4.350 -0.001 0.000 0.569 216 E C 1.707 178.407 176.600 0.166 0.000 1.225 216 E CA 0.536 57.042 56.400 0.176 0.000 3.810 216 E CB -0.831 28.969 29.700 0.167 0.000 1.842 216 E HN 0.711 nan 8.360 nan 0.000 0.397 217 G N 0.177 108.993 108.800 0.027 0.000 2.975 217 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.201 217 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.201 217 G C -0.043 174.724 174.900 -0.221 0.000 1.191 217 G CA 0.237 45.272 45.100 -0.108 0.000 0.913 217 G HN 0.196 nan 8.290 nan 0.000 0.505 218 Y N 0.979 121.232 120.300 -0.077 0.000 2.530 218 Y HA 0.427 4.976 4.550 -0.001 0.000 0.340 218 Y C 1.022 176.867 175.900 -0.093 0.000 1.247 218 Y CA 0.120 58.156 58.100 -0.106 0.000 1.727 218 Y CB 0.158 38.499 38.460 -0.199 0.000 1.613 218 Y HN 0.052 nan 8.280 nan 0.000 0.464 219 T N 1.844 116.373 114.554 -0.042 0.000 2.769 219 T HA 0.637 4.986 4.350 -0.001 0.000 0.306 219 T C -1.600 173.038 174.700 -0.102 0.000 1.400 219 T CA -0.715 61.370 62.100 -0.025 0.000 1.007 219 T CB 1.706 70.560 68.868 -0.022 0.000 1.392 219 T HN 0.623 nan 8.240 nan 0.000 0.500 220 E N -0.215 119.915 120.200 -0.117 0.000 2.417 220 E HA 0.444 4.793 4.350 -0.001 0.000 0.280 220 E C -1.228 175.182 176.600 -0.316 0.000 1.112 220 E CA -1.076 55.175 56.400 -0.249 0.000 0.863 220 E CB 0.562 30.097 29.700 -0.275 0.000 1.346 220 E HN 0.732 nan 8.360 nan 0.000 0.443 221 T N -1.056 113.335 114.554 -0.271 0.000 2.874 221 T HA 0.396 4.745 4.350 -0.001 0.000 0.281 221 T C -0.207 174.208 174.700 -0.475 0.000 0.994 221 T CA -0.511 61.462 62.100 -0.212 0.000 1.015 221 T CB 0.653 69.513 68.868 -0.013 0.000 1.028 221 T HN 0.513 nan 8.240 nan 0.000 0.523 222 H N 1.365 120.437 119.070 0.003 0.000 2.651 222 H HA 0.318 4.874 4.556 -0.001 0.000 0.252 222 H C -1.115 174.149 175.328 -0.107 0.000 1.365 222 H CA -0.654 55.381 56.048 -0.021 0.000 1.539 222 H CB 0.479 30.229 29.762 -0.020 0.000 1.621 222 H HN 0.659 nan 8.280 nan 0.000 0.526 223 D N 1.944 122.321 120.400 -0.039 0.000 2.192 223 D HA 0.296 4.935 4.640 -0.001 0.000 0.246 223 D C 0.256 176.433 176.300 -0.204 0.000 1.042 223 D CA -0.603 53.311 54.000 -0.142 0.000 0.847 223 D CB 3.337 44.072 40.800 -0.107 0.000 1.186 223 D HN 0.080 nan 8.370 nan 0.000 0.461 224 V N 2.878 122.562 119.914 -0.384 0.000 2.417 224 V HA 0.205 4.324 4.120 -0.001 0.000 0.291 224 V C 1.246 177.163 176.094 -0.295 0.000 1.024 224 V CA -0.521 61.529 62.300 -0.418 0.000 0.861 224 V CB 1.678 32.970 31.823 -0.885 0.000 0.985 224 V HN 0.458 nan 8.190 nan 0.000 0.436 225 L N 2.931 124.147 121.223 -0.012 0.000 2.408 225 L HA 0.284 4.623 4.340 -0.001 0.000 0.215 225 L C 0.817 177.918 176.870 0.386 0.000 1.081 225 L CA 0.469 55.381 54.840 0.120 0.000 0.840 225 L CB 0.291 42.408 42.059 0.097 0.000 1.002 225 L HN 0.799 nan 8.230 nan 0.000 0.468 226 S N -2.205 113.788 115.700 0.489 0.000 2.565 226 S HA 0.561 5.031 4.470 -0.001 0.000 0.269 226 S C -2.109 172.954 174.600 0.771 0.000 1.153 226 S CA -0.695 57.856 58.200 0.586 0.000 0.835 226 S CB 2.499 65.916 63.200 0.361 0.000 1.122 226 S HN 0.165 nan 8.310 nan 0.000 0.462 227 W N 1.239 122.846 121.300 0.512 0.000 3.615 227 W HA 0.714 5.373 4.660 -0.001 0.000 0.319 227 W C -1.703 175.134 176.519 0.530 0.000 1.172 227 W CA -0.310 57.418 57.345 0.640 0.000 1.240 227 W CB 1.532 31.526 29.460 0.890 0.000 1.313 227 W HN 0.856 nan 8.180 nan 0.000 0.487 228 S N 4.782 120.733 115.700 0.418 0.000 2.568 228 S HA 0.847 5.317 4.470 -0.001 0.000 0.293 228 S C -1.856 172.640 174.600 -0.173 0.000 1.089 228 S CA -0.498 57.683 58.200 -0.031 0.000 0.945 228 S CB 1.994 65.185 63.200 -0.015 0.000 1.077 228 S HN 0.343 nan 8.310 nan 0.000 0.485 229 F N 1.159 120.628 119.950 -0.803 0.000 2.628 229 F HA 0.703 5.229 4.527 -0.002 0.000 0.309 229 F C -1.380 174.124 175.800 -0.494 0.000 1.108 229 F CA -0.281 57.293 58.000 -0.710 0.000 0.971 229 F CB 1.114 39.337 39.000 -1.294 0.000 1.279 229 F HN 0.718 nan 8.300 nan 0.000 0.441 230 A N 3.400 125.570 122.820 -1.083 0.000 2.455 230 A HA 0.767 5.086 4.320 -0.001 0.000 0.300 230 A C -1.533 175.570 177.584 -0.802 0.000 1.040 230 A CA -0.493 51.150 52.037 -0.656 0.000 0.697 230 A CB 1.860 20.688 19.000 -0.286 0.000 1.265 230 A HN 0.834 nan 8.150 nan 0.000 0.407 231 S N 0.657 116.147 115.700 -0.349 0.000 2.549 231 S HA 0.745 5.214 4.470 -0.001 0.000 0.280 231 S C -1.138 173.463 174.600 0.001 0.000 1.109 231 S CA -0.556 57.590 58.200 -0.090 0.000 0.905 231 S CB 1.386 64.678 63.200 0.153 0.000 1.081 231 S HN 0.758 nan 8.310 nan 0.000 0.477 232 K N 3.553 123.983 120.400 0.050 0.000 2.613 232 K HA 0.500 4.819 4.320 -0.001 0.000 0.248 232 K C -2.015 174.628 176.600 0.072 0.000 0.959 232 K CA -0.641 55.669 56.287 0.038 0.000 0.855 232 K CB 1.174 33.673 32.500 -0.001 0.000 1.143 232 K HN 0.506 nan 8.250 nan 0.000 0.437 233 L N 6.681 127.944 121.223 0.066 0.000 2.294 233 L HA 0.515 4.854 4.340 -0.001 0.000 0.283 233 L C -2.548 174.352 176.870 0.050 0.000 1.015 233 L CA -1.900 52.981 54.840 0.069 0.000 0.831 233 L CB 1.165 43.259 42.059 0.057 0.000 1.217 233 L HN 0.505 nan 8.230 nan 0.000 0.420 234 P HA 0.219 nan 4.420 nan 0.000 0.271 234 P C 0.171 177.493 177.300 0.035 0.000 1.244 234 P CA 0.508 63.629 63.100 0.035 0.000 0.793 234 P CB 0.524 32.243 31.700 0.033 0.000 0.984 235 D N -1.548 118.869 120.400 0.028 0.000 2.305 235 D HA 0.194 4.833 4.640 -0.001 0.000 0.206 235 D C 0.757 177.074 176.300 0.029 0.000 0.974 235 D CA 1.395 55.411 54.000 0.027 0.000 0.871 235 D CB -0.436 nan 40.800 nan 0.000 0.947 235 D HN 0.641 nan 8.370 nan 0.000 0.516 236 D N -1.988 118.429 120.400 0.028 0.000 2.614 236 D HA 0.726 5.365 4.640 -0.001 0.000 0.264 236 D C 0.510 176.828 176.300 0.031 0.000 1.092 236 D CA 0.292 54.308 54.000 0.027 0.000 1.071 236 D CB 0.635 nan 40.800 nan 0.000 1.443 236 D HN 0.655 nan 8.370 nan 0.000 0.528 241 P HA 0.795 nan 4.420 nan 0.000 0.291 241 P C -0.126 177.109 177.300 -0.108 0.000 1.287 241 P CA 0.678 63.703 63.100 -0.126 0.000 0.767 241 P CB 0.481 nan 31.700 nan 0.000 1.290 242 L N -0.794 120.350 121.223 -0.132 0.000 2.341 242 L HA 0.494 4.833 4.340 -0.001 0.000 0.267 242 L C -0.323 176.485 176.870 -0.103 0.000 1.009 242 L CA -0.617 54.150 54.840 -0.123 0.000 0.819 242 L CB 2.014 43.966 42.059 -0.178 0.000 1.323 242 L HN 0.330 nan 8.230 nan 0.000 0.425 243 D N 3.624 123.984 120.400 -0.067 0.000 2.455 243 D HA 0.061 4.700 4.640 -0.001 0.000 0.234 243 D C 1.302 177.599 176.300 -0.005 0.000 1.224 243 D CA -0.050 53.931 54.000 -0.033 0.000 0.999 243 D CB 0.337 41.130 40.800 -0.012 0.000 1.072 243 D HN 0.439 nan 8.370 nan 0.000 0.514 244 I N 2.515 123.071 120.570 -0.023 0.000 2.454 244 I HA -0.212 3.957 4.170 -0.001 0.000 0.254 244 I C 2.213 178.397 176.117 0.112 0.000 1.156 244 I CA 0.554 61.874 61.300 0.032 0.000 1.433 244 I CB -1.305 36.684 38.000 -0.018 0.000 1.082 244 I HN 0.322 nan 8.210 nan 0.000 0.432 245 A N 0.101 122.951 122.820 0.051 0.000 1.841 245 A HA -0.204 4.116 4.320 -0.001 0.000 0.214 245 A C 2.622 180.229 177.584 0.038 0.000 1.195 245 A CA 2.038 54.096 52.037 0.036 0.000 0.611 245 A CB -1.033 17.973 19.000 0.011 0.000 0.835 245 A HN 0.373 nan 8.150 nan 0.000 0.443 246 S N -1.817 113.905 115.700 0.037 0.000 2.370 246 S HA -0.230 4.239 4.470 -0.001 0.000 0.226 246 S C 1.856 176.475 174.600 0.032 0.000 1.033 246 S CA 1.899 60.113 58.200 0.024 0.000 1.011 246 S CB -0.617 62.596 63.200 0.021 0.000 0.852 246 S HN 0.636 nan 8.310 nan 0.000 0.457 247 Y N 2.056 122.323 120.300 -0.056 0.000 2.014 247 Y HA -0.173 4.376 4.550 -0.002 0.000 0.270 247 Y C 2.015 177.882 175.900 -0.055 0.000 1.145 247 Y CA 2.110 60.168 58.100 -0.069 0.000 1.106 247 Y CB -0.894 37.515 38.460 -0.084 0.000 0.968 247 Y HN 0.247 nan 8.280 nan 0.000 0.484 248 L N -0.796 120.370 121.223 -0.094 0.000 2.137 248 L HA -0.288 4.052 4.340 -0.001 0.000 0.213 248 L C 2.268 179.038 176.870 -0.167 0.000 1.085 248 L CA 1.338 56.072 54.840 -0.175 0.000 0.760 248 L CB -0.720 41.347 42.059 0.014 0.000 0.893 248 L HN 0.260 nan 8.230 nan 0.000 0.434 249 V N -0.250 119.599 119.914 -0.110 0.000 2.283 249 V HA -0.186 3.933 4.120 -0.001 0.000 0.239 249 V C 2.949 178.981 176.094 -0.103 0.000 1.035 249 V CA 2.148 64.398 62.300 -0.083 0.000 1.018 249 V CB -0.732 31.064 31.823 -0.046 0.000 0.658 249 V HN 0.465 nan 8.190 nan 0.000 0.459 250 R N 0.351 120.787 120.500 -0.107 0.000 2.339 250 R HA -0.016 4.323 4.340 -0.001 0.000 0.199 250 R C 1.429 177.641 176.300 -0.147 0.000 1.018 250 R CA 1.452 57.491 56.100 -0.101 0.000 1.036 250 R CB -1.043 29.212 30.300 -0.074 0.000 0.899 250 R HN 0.711 nan 8.270 nan 0.000 0.473 251 N N -2.023 116.534 118.700 -0.238 0.000 2.486 251 N HA 0.037 4.776 4.740 -0.001 0.000 0.242 251 N C 1.364 176.731 175.510 -0.237 0.000 1.083 251 N CA 1.233 54.108 53.050 -0.292 0.000 0.844 251 N CB 0.724 38.898 38.487 -0.522 0.000 1.527 251 N HN 0.202 nan 8.380 nan 0.000 0.462 252 V N 1.268 121.031 119.914 -0.251 0.000 2.939 252 V HA 0.335 4.454 4.120 -0.001 0.000 0.228 252 V C 0.881 176.936 176.094 -0.066 0.000 1.162 252 V CA 0.095 62.319 62.300 -0.126 0.000 1.222 252 V CB -0.158 31.593 31.823 -0.119 0.000 1.053 252 V HN -0.038 nan 8.190 nan 0.000 0.504 253 L N 0.000 121.181 121.223 -0.071 0.000 2.949 253 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 253 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 253 L CB 0.000 42.038 42.059 -0.035 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502