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 1ryp_1_2 DATA FIRST_RESID -8 DATA SEQUENCE TQQPIVTGXT SVISMKYDNG VIIAADNLGS YGSLLRFNGV ERLIPVGDNT DATA SEQUENCE VVGISGDISD MQHIERLLKD LVTENAYDNP LADAEEALEP SYIFEYLATV DATA SEQUENCE MYQRRSKMNP LWNAIIVAGV QSNGDQFLRY VNLLGVTYSS PTLATGFGAH DATA SEQUENCE MANPLLRKVV DRESDIPKTT VQVAEEAIVN AMRVLYYRDA RSSRNFSLAI DATA SEQUENCE IDKNTGLTFK KNLQVENMKW DFAKDIKGYG TQKI 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 -8 T HA 0.000 nan 4.350 nan 0.000 0.228 -8 T C 0.000 174.755 174.700 0.091 0.000 1.109 -8 T CA 0.000 62.155 62.100 0.091 0.000 1.349 -8 T CB 0.000 68.897 68.868 0.048 0.000 0.612 -7 Q N 1.541 121.432 119.800 0.153 0.000 2.831 -7 Q HA 0.787 5.127 4.340 -0.000 0.000 0.322 -7 Q C -1.718 174.171 176.000 -0.185 0.000 0.923 -7 Q CA -1.417 54.406 55.803 0.034 0.000 0.767 -7 Q CB 1.792 30.572 28.738 0.070 0.000 1.469 -7 Q HN 0.498 nan 8.270 nan 0.000 0.496 -6 Q N -0.669 118.908 119.800 -0.372 0.000 2.309 -6 Q HA 0.615 4.955 4.340 -0.000 0.000 0.273 -6 Q C -2.828 172.802 176.000 -0.618 0.000 1.040 -6 Q CA -2.074 53.320 55.803 -0.682 0.000 0.834 -6 Q CB 2.312 30.820 28.738 -0.384 0.000 1.345 -6 Q HN 0.460 nan 8.270 nan 0.000 0.414 -5 P HA 0.117 nan 4.420 nan 0.000 0.271 -5 P C -0.278 176.860 177.300 -0.271 0.000 1.216 -5 P CA -0.259 62.544 63.100 -0.495 0.000 0.776 -5 P CB 1.288 32.638 31.700 -0.583 0.000 0.881 -4 I N 1.406 121.900 120.570 -0.125 0.000 3.744 -4 I HA 0.080 4.250 4.170 -0.000 0.000 0.240 -4 I C 0.782 176.923 176.117 0.039 0.000 1.096 -4 I CA 0.372 61.629 61.300 -0.071 0.000 1.558 -4 I CB -0.524 37.489 38.000 0.023 0.000 1.531 -4 I HN 0.029 nan 8.210 nan 0.000 0.459 -3 V N 3.471 123.478 119.914 0.155 0.000 2.432 -3 V HA 0.364 4.484 4.120 -0.000 0.000 0.275 -3 V C 0.099 176.285 176.094 0.153 0.000 1.043 -3 V CA -0.127 62.313 62.300 0.234 0.000 0.925 -3 V CB 0.846 32.850 31.823 0.301 0.000 0.985 -3 V HN 0.596 nan 8.190 nan 0.000 0.466 -2 T N 1.934 116.575 114.554 0.145 0.000 2.916 -2 T HA 0.843 5.193 4.350 -0.000 0.000 0.292 -2 T C 0.025 174.809 174.700 0.139 0.000 1.055 -2 T CA -0.404 61.773 62.100 0.128 0.000 1.009 -2 T CB 2.077 71.007 68.868 0.102 0.000 1.118 -2 T HN 0.824 nan 8.240 nan 0.000 0.497 2 S N 0.292 116.086 115.700 0.157 0.000 2.542 2 S HA 0.358 4.828 4.470 -0.000 0.000 0.287 2 S C -0.395 174.280 174.600 0.126 0.000 1.315 2 S CA -0.201 58.091 58.200 0.153 0.000 1.037 2 S CB 0.251 63.544 63.200 0.155 0.000 0.822 2 S HN 0.611 nan 8.310 nan 0.000 0.513 3 V N 3.891 123.883 119.914 0.129 0.000 2.569 3 V HA 0.491 4.611 4.120 -0.000 0.000 0.301 3 V C -0.100 176.062 176.094 0.113 0.000 1.044 3 V CA -0.647 61.724 62.300 0.119 0.000 0.874 3 V CB 1.220 33.121 31.823 0.131 0.000 1.002 3 V HN 0.799 nan 8.190 nan 0.000 0.424 4 I N 2.818 123.441 120.570 0.088 0.000 2.740 4 I HA 1.045 5.215 4.170 -0.000 0.000 0.303 4 I C -0.227 175.936 176.117 0.076 0.000 1.044 4 I CA -0.419 60.927 61.300 0.075 0.000 1.064 4 I CB 2.535 40.563 38.000 0.047 0.000 1.249 4 I HN 0.666 nan 8.210 nan 0.000 0.433 5 S N 5.174 120.917 115.700 0.073 0.000 2.587 5 S HA 0.812 5.282 4.470 -0.000 0.000 0.269 5 S C -0.809 173.829 174.600 0.064 0.000 1.154 5 S CA -0.900 57.346 58.200 0.076 0.000 0.824 5 S CB 1.892 65.143 63.200 0.086 0.000 1.118 5 S HN 1.121 nan 8.310 nan 0.000 0.462 6 M N 0.014 119.659 119.600 0.075 0.000 2.562 6 M HA 0.617 5.097 4.480 -0.000 0.000 0.281 6 M C -2.075 174.281 176.300 0.093 0.000 1.195 6 M CA -0.846 54.494 55.300 0.067 0.000 0.888 6 M CB 2.103 34.744 32.600 0.069 0.000 1.731 6 M HN 0.808 nan 8.290 nan 0.000 0.493 7 K N 1.297 121.729 120.400 0.053 0.000 2.164 7 K HA 0.738 5.058 4.320 -0.000 0.000 0.258 7 K C -1.606 175.041 176.600 0.079 0.000 0.951 7 K CA -0.607 55.689 56.287 0.016 0.000 0.844 7 K CB 1.372 33.834 32.500 -0.063 0.000 1.099 7 K HN 0.747 nan 8.250 nan 0.000 0.435 8 Y N -0.975 119.327 120.300 0.004 0.000 2.686 8 Y HA 0.301 4.851 4.550 -0.000 0.000 0.330 8 Y C 0.883 176.785 175.900 0.004 0.000 1.082 8 Y CA -1.102 57.000 58.100 0.004 0.000 1.158 8 Y CB 0.268 38.733 38.460 0.007 0.000 1.333 8 Y HN 0.732 nan 8.280 nan 0.000 0.519 9 D N -0.029 120.479 120.400 0.179 0.000 2.191 9 D HA -0.278 4.362 4.640 -0.000 0.000 0.195 9 D C 0.127 176.405 176.300 -0.037 0.000 1.003 9 D CA 2.373 56.413 54.000 0.066 0.000 0.867 9 D CB -0.604 40.261 40.800 0.109 0.000 0.926 9 D HN 0.811 nan 8.370 nan 0.000 0.450 10 N N -1.077 117.565 118.700 -0.098 0.000 2.197 10 N HA 0.434 5.174 4.740 -0.000 0.000 0.228 10 N C 0.434 175.707 175.510 -0.397 0.000 1.212 10 N CA 0.111 53.079 53.050 -0.136 0.000 0.883 10 N CB 1.662 40.196 38.487 0.078 0.000 1.107 10 N HN 0.328 nan 8.380 nan 0.000 0.519 11 G N 0.258 108.438 108.800 -1.033 0.000 2.393 11 G HA2 0.411 4.371 3.960 -0.000 0.000 0.264 11 G HA3 0.411 4.371 3.960 -0.000 0.000 0.264 11 G C -1.884 172.471 174.900 -0.908 0.000 1.221 11 G CA -0.240 44.347 45.100 -0.854 0.000 0.912 11 G HN 0.083 nan 8.290 nan 0.000 0.483 12 V N -2.080 117.640 119.914 -0.323 0.000 3.114 12 V HA 0.892 5.012 4.120 -0.000 0.000 0.308 12 V C -0.742 175.497 176.094 0.241 0.000 1.168 12 V CA -1.114 61.181 62.300 -0.007 0.000 1.015 12 V CB 1.782 33.610 31.823 0.008 0.000 1.050 12 V HN 0.903 nan 8.190 nan 0.000 0.433 13 I N 2.727 123.441 120.570 0.240 0.000 2.730 13 I HA 0.669 4.839 4.170 -0.000 0.000 0.298 13 I C -1.002 175.191 176.117 0.127 0.000 1.089 13 I CA -0.689 60.725 61.300 0.189 0.000 1.041 13 I CB 2.335 40.432 38.000 0.161 0.000 1.235 13 I HN 0.758 nan 8.210 nan 0.000 0.423 14 I N 3.563 124.195 120.570 0.103 0.000 2.752 14 I HA 0.811 4.981 4.170 -0.000 0.000 0.295 14 I C -1.464 174.701 176.117 0.080 0.000 1.219 14 I CA -0.227 61.131 61.300 0.096 0.000 1.030 14 I CB 2.064 40.132 38.000 0.113 0.000 1.259 14 I HN 0.771 nan 8.210 nan 0.000 0.423 15 A N 5.098 127.970 122.820 0.087 0.000 2.587 15 A HA 1.016 5.336 4.320 -0.000 0.000 0.293 15 A C -1.674 175.974 177.584 0.107 0.000 1.087 15 A CA -0.138 51.963 52.037 0.107 0.000 0.692 15 A CB 1.924 21.006 19.000 0.136 0.000 1.291 15 A HN 1.340 nan 8.150 nan 0.000 0.407 16 A N 1.273 124.177 122.820 0.140 0.000 2.555 16 A HA 0.632 4.952 4.320 -0.000 0.000 0.297 16 A C -0.966 176.718 177.584 0.166 0.000 1.060 16 A CA -0.126 51.986 52.037 0.126 0.000 0.710 16 A CB 0.769 19.844 19.000 0.125 0.000 1.282 16 A HN 1.402 nan 8.150 nan 0.000 0.399 17 D N 0.704 121.188 120.400 0.139 0.000 2.384 17 D HA 0.169 4.809 4.640 -0.000 0.000 0.244 17 D C -0.080 176.305 176.300 0.143 0.000 1.251 17 D CA -0.287 53.812 54.000 0.166 0.000 0.961 17 D CB 0.425 41.290 40.800 0.107 0.000 1.116 17 D HN 0.223 nan 8.370 nan 0.000 0.484 18 N N -0.579 118.198 118.700 0.129 0.000 2.453 18 N HA 0.193 4.933 4.740 -0.000 0.000 0.270 18 N C -0.829 174.750 175.510 0.115 0.000 1.195 18 N CA -0.378 52.739 53.050 0.112 0.000 0.902 18 N CB -0.152 38.389 38.487 0.090 0.000 1.186 18 N HN 0.345 nan 8.380 nan 0.000 0.510 19 L N -0.148 121.148 121.223 0.122 0.000 2.334 19 L HA 0.788 5.128 4.340 -0.000 0.000 0.272 19 L C 0.210 177.174 176.870 0.156 0.000 1.020 19 L CA -0.640 54.280 54.840 0.133 0.000 0.812 19 L CB 1.697 43.825 42.059 0.115 0.000 1.264 19 L HN 0.086 nan 8.230 nan 0.000 0.439 20 G N 2.228 111.148 108.800 0.200 0.000 2.866 20 G HA2 0.517 4.477 3.960 -0.000 0.000 0.291 20 G HA3 0.517 4.477 3.960 -0.000 0.000 0.291 20 G C -1.054 173.979 174.900 0.222 0.000 1.476 20 G CA -0.312 44.936 45.100 0.246 0.000 1.048 20 G HN 0.626 nan 8.290 nan 0.000 0.542 21 S N 0.630 116.429 115.700 0.165 0.000 2.610 21 S HA 0.380 4.850 4.470 -0.000 0.000 0.273 21 S C -0.941 173.768 174.600 0.182 0.000 1.274 21 S CA -0.335 57.943 58.200 0.129 0.000 1.023 21 S CB 1.396 64.653 63.200 0.094 0.000 0.962 21 S HN 0.565 nan 8.310 nan 0.000 0.523 22 Y N 1.667 121.960 120.300 -0.012 0.000 2.837 22 Y HA 0.487 5.037 4.550 -0.000 0.000 0.356 22 Y C 0.721 176.609 175.900 -0.021 0.000 1.035 22 Y CA 0.500 58.591 58.100 -0.015 0.000 1.165 22 Y CB -0.376 38.050 38.460 -0.057 0.000 1.147 22 Y HN 1.010 nan 8.280 nan 0.000 0.628 23 G N 1.827 110.578 108.800 -0.081 0.000 2.536 23 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.277 23 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.277 23 G C 1.002 175.896 174.900 -0.011 0.000 1.155 23 G CA 0.415 45.461 45.100 -0.090 0.000 0.960 23 G HN 1.081 nan 8.290 nan 0.000 0.544 24 S N -0.190 115.508 115.700 -0.003 0.000 2.575 24 S HA 0.509 4.979 4.470 -0.000 0.000 0.215 24 S C 0.825 175.439 174.600 0.024 0.000 0.966 24 S CA 1.055 59.262 58.200 0.012 0.000 0.911 24 S CB 0.453 63.656 63.200 0.005 0.000 0.780 24 S HN 1.491 nan 8.310 nan 0.000 0.514 25 L N 2.725 123.974 121.223 0.043 0.000 2.281 25 L HA 0.447 4.787 4.340 -0.000 0.000 0.285 25 L C -0.324 176.557 176.870 0.018 0.000 1.074 25 L CA -0.483 54.376 54.840 0.033 0.000 0.817 25 L CB 0.388 42.483 42.059 0.059 0.000 1.168 25 L HN 0.241 nan 8.230 nan 0.000 0.434 26 L N 6.429 127.652 121.223 0.001 0.000 2.391 26 L HA 0.274 4.614 4.340 -0.000 0.000 0.249 26 L C 1.606 178.441 176.870 -0.057 0.000 1.308 26 L CA -0.085 54.758 54.840 0.006 0.000 1.209 26 L CB -0.602 41.474 42.059 0.029 0.000 1.401 26 L HN 0.796 nan 8.230 nan 0.000 0.416 27 R N 1.801 122.217 120.500 -0.141 0.000 2.082 27 R HA -0.062 4.278 4.340 -0.000 0.000 0.234 27 R C -0.067 175.924 176.300 -0.516 0.000 1.136 27 R CA 1.505 57.344 56.100 -0.434 0.000 0.935 27 R CB 0.168 30.025 30.300 -0.738 0.000 0.842 27 R HN 0.240 nan 8.270 nan 0.000 0.430 28 F N 0.005 119.973 119.950 0.030 0.000 2.402 28 F HA 0.296 4.823 4.527 -0.000 0.000 0.355 28 F C 0.325 176.146 175.800 0.035 0.000 1.123 28 F CA -0.802 57.213 58.000 0.025 0.000 1.021 28 F CB 1.713 40.728 39.000 0.025 0.000 1.160 28 F HN -0.019 nan 8.300 nan 0.000 0.451 29 N N 1.084 119.900 118.700 0.193 0.000 2.280 29 N HA 0.152 4.892 4.740 -0.000 0.000 0.192 29 N C 1.078 176.653 175.510 0.109 0.000 1.109 29 N CA 0.049 53.173 53.050 0.124 0.000 0.855 29 N CB 0.553 39.087 38.487 0.078 0.000 0.974 29 N HN 0.773 nan 8.380 nan 0.000 0.482 30 G N 0.311 109.185 108.800 0.123 0.000 4.547 30 G HA2 0.285 4.245 3.960 -0.000 0.000 0.301 30 G HA3 0.285 4.245 3.960 -0.000 0.000 0.301 30 G C -0.596 174.347 174.900 0.071 0.000 1.240 30 G CA -0.143 45.006 45.100 0.081 0.000 0.970 30 G HN -0.031 nan 8.290 nan 0.000 0.574 31 V N 0.743 120.711 119.914 0.091 0.000 2.407 31 V HA 0.352 4.472 4.120 -0.000 0.000 0.278 31 V C -0.185 175.963 176.094 0.089 0.000 1.037 31 V CA -0.806 61.541 62.300 0.077 0.000 0.900 31 V CB 1.555 33.437 31.823 0.097 0.000 0.983 31 V HN 0.402 nan 8.190 nan 0.000 0.459 32 E N 4.438 124.688 120.200 0.083 0.000 2.115 32 E HA 0.335 4.685 4.350 -0.000 0.000 0.282 32 E C 0.550 177.220 176.600 0.118 0.000 0.987 32 E CA -0.135 56.335 56.400 0.117 0.000 0.797 32 E CB 0.791 30.565 29.700 0.123 0.000 1.086 32 E HN 0.498 nan 8.360 nan 0.000 0.397 33 R N 3.861 124.443 120.500 0.138 0.000 2.432 33 R HA 0.296 4.636 4.340 -0.000 0.000 0.260 33 R C -0.098 176.292 176.300 0.150 0.000 0.935 33 R CA -0.149 56.028 56.100 0.129 0.000 1.080 33 R CB 0.322 30.696 30.300 0.123 0.000 1.155 33 R HN 0.380 nan 8.270 nan 0.000 0.531 34 L N 1.839 123.185 121.223 0.205 0.000 2.287 34 L HA 0.481 4.821 4.340 -0.000 0.000 0.287 34 L C -0.521 176.491 176.870 0.236 0.000 1.022 34 L CA -0.714 54.281 54.840 0.259 0.000 0.814 34 L CB 1.749 44.021 42.059 0.354 0.000 1.217 34 L HN -0.042 nan 8.230 nan 0.000 0.420 35 I N 5.529 126.191 120.570 0.153 0.000 2.390 35 I HA 0.316 4.486 4.170 -0.000 0.000 0.283 35 I C -2.279 173.865 176.117 0.044 0.000 1.016 35 I CA -1.805 59.533 61.300 0.063 0.000 1.151 35 I CB 1.753 39.781 38.000 0.046 0.000 1.293 35 I HN 0.312 nan 8.210 nan 0.000 0.458 36 P HA 0.192 nan 4.420 nan 0.000 0.280 36 P C -0.791 176.487 177.300 -0.037 0.000 1.244 36 P CA -0.293 62.787 63.100 -0.033 0.000 0.784 36 P CB 1.046 32.653 31.700 -0.156 0.000 0.913 37 V N 3.734 123.641 119.914 -0.012 0.000 2.304 37 V HA 0.607 4.727 4.120 -0.000 0.000 0.278 37 V C 0.927 177.003 176.094 -0.030 0.000 1.018 37 V CA 0.404 62.690 62.300 -0.023 0.000 0.814 37 V CB 0.188 32.005 31.823 -0.010 0.000 1.021 37 V HN 1.021 nan 8.190 nan 0.000 0.440 38 G N 5.468 114.243 108.800 -0.041 0.000 2.528 38 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.262 38 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.262 38 G C 0.113 174.996 174.900 -0.029 0.000 1.200 38 G CA 0.462 45.540 45.100 -0.037 0.000 0.951 38 G HN 1.029 nan 8.290 nan 0.000 0.566 39 D N -0.202 120.185 120.400 -0.021 0.000 2.501 39 D HA 0.198 4.838 4.640 -0.000 0.000 0.224 39 D C 0.830 177.130 176.300 0.001 0.000 1.202 39 D CA 0.577 54.573 54.000 -0.008 0.000 0.829 39 D CB -0.992 39.804 40.800 -0.007 0.000 1.023 39 D HN 0.930 nan 8.370 nan 0.000 0.499 40 N N -1.469 117.226 118.700 -0.008 0.000 2.217 40 N HA 0.098 4.838 4.740 -0.000 0.000 0.239 40 N C -0.861 174.646 175.510 -0.004 0.000 1.330 40 N CA -0.513 52.532 53.050 -0.009 0.000 0.838 40 N CB 0.908 39.373 38.487 -0.037 0.000 1.287 40 N HN -0.144 nan 8.380 nan 0.000 0.498 41 T N 0.468 115.030 114.554 0.015 0.000 2.982 41 T HA 0.384 4.734 4.350 -0.000 0.000 0.321 41 T C -1.462 173.280 174.700 0.070 0.000 1.229 41 T CA -0.463 61.658 62.100 0.035 0.000 1.044 41 T CB 2.718 71.586 68.868 0.000 0.000 1.184 41 T HN -0.076 nan 8.240 nan 0.000 0.477 42 V N 2.556 122.536 119.914 0.109 0.000 2.623 42 V HA 0.529 4.649 4.120 -0.000 0.000 0.304 42 V C -0.675 175.506 176.094 0.144 0.000 1.054 42 V CA -0.740 61.645 62.300 0.141 0.000 0.882 42 V CB 2.118 34.060 31.823 0.199 0.000 1.002 42 V HN 0.760 nan 8.190 nan 0.000 0.424 43 V N 3.844 123.837 119.914 0.131 0.000 2.370 43 V HA 0.711 4.831 4.120 -0.000 0.000 0.283 43 V C 0.741 176.912 176.094 0.129 0.000 1.023 43 V CA -0.257 62.121 62.300 0.129 0.000 0.857 43 V CB 1.656 33.541 31.823 0.103 0.000 0.985 43 V HN 0.949 nan 8.190 nan 0.000 0.443 44 G N 5.285 114.163 108.800 0.130 0.000 2.343 44 G HA2 0.740 4.700 3.960 -0.000 0.000 0.319 44 G HA3 0.740 4.700 3.960 -0.000 0.000 0.319 44 G C -0.849 174.112 174.900 0.102 0.000 1.126 44 G CA -0.434 44.741 45.100 0.125 0.000 0.889 44 G HN 0.613 nan 8.290 nan 0.000 0.457 45 I N 1.743 122.372 120.570 0.099 0.000 2.498 45 I HA 0.396 4.566 4.170 -0.000 0.000 0.290 45 I C 0.163 176.338 176.117 0.098 0.000 1.032 45 I CA -0.732 60.617 61.300 0.082 0.000 1.073 45 I CB 2.407 40.452 38.000 0.073 0.000 1.251 45 I HN 0.579 nan 8.210 nan 0.000 0.426 46 S N 3.578 119.337 115.700 0.098 0.000 2.648 46 S HA 1.014 5.484 4.470 -0.000 0.000 0.305 46 S C -0.027 174.654 174.600 0.136 0.000 1.094 46 S CA -0.096 58.178 58.200 0.124 0.000 0.983 46 S CB 2.311 65.596 63.200 0.142 0.000 1.101 46 S HN 1.283 nan 8.310 nan 0.000 0.514 47 G N 0.862 109.761 108.800 0.165 0.000 2.378 47 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.198 47 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.198 47 G C -1.162 173.850 174.900 0.188 0.000 1.223 47 G CA -0.281 44.948 45.100 0.214 0.000 1.088 47 G HN 0.997 nan 8.290 nan 0.000 0.530 48 D N 0.904 121.432 120.400 0.213 0.000 2.417 48 D HA 0.200 4.840 4.640 -0.000 0.000 0.250 48 D C 1.622 177.997 176.300 0.126 0.000 1.166 48 D CA -0.442 53.645 54.000 0.146 0.000 0.881 48 D CB 0.487 41.375 40.800 0.147 0.000 1.164 48 D HN 0.238 nan 8.370 nan 0.000 0.467 49 I N 3.177 123.814 120.570 0.112 0.000 2.353 49 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 49 I C 2.567 178.731 176.117 0.079 0.000 1.119 49 I CA 0.785 62.143 61.300 0.097 0.000 1.417 49 I CB -1.455 36.605 38.000 0.100 0.000 1.078 49 I HN 0.441 nan 8.210 nan 0.000 0.421 50 S N 0.505 116.251 115.700 0.075 0.000 2.402 50 S HA -0.164 4.306 4.470 -0.000 0.000 0.229 50 S C 1.557 176.206 174.600 0.083 0.000 1.021 50 S CA 1.166 59.405 58.200 0.064 0.000 0.974 50 S CB -0.380 62.852 63.200 0.052 0.000 0.800 50 S HN 0.338 nan 8.310 nan 0.000 0.484 51 D N 1.151 121.604 120.400 0.089 0.000 2.183 51 D HA 0.039 4.679 4.640 -0.000 0.000 0.203 51 D C 1.817 178.196 176.300 0.132 0.000 0.969 51 D CA 0.911 54.971 54.000 0.101 0.000 0.842 51 D CB -0.354 40.505 40.800 0.100 0.000 0.957 51 D HN 0.465 nan 8.370 nan 0.000 0.484 52 M N 0.249 119.914 119.600 0.108 0.000 2.132 52 M HA -0.180 4.300 4.480 -0.000 0.000 0.263 52 M C 1.806 178.157 176.300 0.086 0.000 1.065 52 M CA 1.402 56.758 55.300 0.093 0.000 1.122 52 M CB 0.042 32.693 32.600 0.085 0.000 1.365 52 M HN -0.115 nan 8.290 nan 0.000 0.411 53 Q N -1.141 118.707 119.800 0.080 0.000 2.181 53 Q HA -0.271 4.069 4.340 -0.000 0.000 0.205 53 Q C 1.850 177.899 176.000 0.082 0.000 0.980 53 Q CA 1.989 57.828 55.803 0.061 0.000 0.862 53 Q CB -0.413 28.351 28.738 0.042 0.000 0.905 53 Q HN 0.724 nan 8.270 nan 0.000 0.429 54 H N 0.398 119.479 119.070 0.019 0.000 2.363 54 H HA -0.012 4.544 4.556 -0.000 0.000 0.301 54 H C 1.788 177.129 175.328 0.021 0.000 1.074 54 H CA 1.363 57.422 56.048 0.018 0.000 1.354 54 H CB 0.019 29.792 29.762 0.019 0.000 1.397 54 H HN 0.120 nan 8.280 nan 0.000 0.516 55 I N 0.547 121.166 120.570 0.082 0.000 2.361 55 I HA -0.204 3.966 4.170 -0.000 0.000 0.251 55 I C 2.187 178.293 176.117 -0.017 0.000 1.133 55 I CA 1.291 62.600 61.300 0.015 0.000 1.413 55 I CB -0.248 37.786 38.000 0.057 0.000 1.073 55 I HN 0.458 nan 8.210 nan 0.000 0.424 56 E N 0.585 120.783 120.200 -0.005 0.000 2.031 56 E HA -0.268 4.082 4.350 -0.000 0.000 0.193 56 E C 2.304 178.877 176.600 -0.044 0.000 0.994 56 E CA 1.071 57.464 56.400 -0.013 0.000 0.800 56 E CB -0.147 29.550 29.700 -0.004 0.000 0.752 56 E HN 0.350 nan 8.360 nan 0.000 0.447 57 R N 0.829 121.286 120.500 -0.072 0.000 2.091 57 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 57 R C 2.428 178.663 176.300 -0.109 0.000 1.136 57 R CA 1.067 57.111 56.100 -0.092 0.000 0.959 57 R CB -0.200 30.035 30.300 -0.109 0.000 0.856 57 R HN 0.169 nan 8.270 nan 0.000 0.437 58 L N 0.494 121.627 121.223 -0.149 0.000 2.083 58 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 58 L C 2.408 179.272 176.870 -0.010 0.000 1.083 58 L CA 1.175 55.972 54.840 -0.072 0.000 0.752 58 L CB -0.394 41.650 42.059 -0.026 0.000 0.899 58 L HN 0.306 nan 8.230 nan 0.000 0.433 59 L N -0.442 120.778 121.223 -0.004 0.000 2.093 59 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 59 L C 2.577 179.413 176.870 -0.058 0.000 1.085 59 L CA 1.239 56.074 54.840 -0.010 0.000 0.755 59 L CB -0.407 41.657 42.059 0.008 0.000 0.904 59 L HN 0.200 nan 8.230 nan 0.000 0.435 60 K N -0.043 120.320 120.400 -0.061 0.000 2.148 60 K HA -0.182 4.138 4.320 -0.000 0.000 0.204 60 K C 1.552 178.092 176.600 -0.100 0.000 1.050 60 K CA 1.543 57.785 56.287 -0.075 0.000 0.942 60 K CB -0.115 32.348 32.500 -0.063 0.000 0.724 60 K HN 0.235 nan 8.250 nan 0.000 0.446 61 D N 0.842 121.181 120.400 -0.103 0.000 2.149 61 D HA -0.073 4.567 4.640 -0.000 0.000 0.201 61 D C 1.721 177.912 176.300 -0.183 0.000 0.972 61 D CA 0.559 54.482 54.000 -0.127 0.000 0.835 61 D CB 0.133 40.874 40.800 -0.098 0.000 0.966 61 D HN 0.009 nan 8.370 nan 0.000 0.476 62 L N 0.131 121.238 121.223 -0.195 0.000 2.042 62 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 62 L C 2.082 178.823 176.870 -0.215 0.000 1.076 62 L CA 0.925 55.610 54.840 -0.258 0.000 0.749 62 L CB -0.145 41.736 42.059 -0.297 0.000 0.893 62 L HN 0.066 nan 8.230 nan 0.000 0.432 63 V N -0.830 118.981 119.914 -0.171 0.000 2.358 63 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 63 V C 2.507 178.476 176.094 -0.207 0.000 1.047 63 V CA 2.192 64.402 62.300 -0.151 0.000 1.035 63 V CB -0.594 31.163 31.823 -0.109 0.000 0.658 63 V HN 0.472 nan 8.190 nan 0.000 0.452 64 T N -0.497 113.907 114.554 -0.250 0.000 2.708 64 T HA -0.229 4.121 4.350 -0.000 0.000 0.266 64 T C 1.902 176.148 174.700 -0.755 0.000 1.037 64 T CA 1.867 63.742 62.100 -0.375 0.000 1.146 64 T CB -0.185 68.501 68.868 -0.303 0.000 0.865 64 T HN 0.491 nan 8.240 nan 0.000 0.435 65 E N 0.906 120.718 120.200 -0.648 0.000 2.274 65 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 65 E C 1.890 178.258 176.600 -0.387 0.000 0.996 65 E CA 0.669 56.664 56.400 -0.676 0.000 0.840 65 E CB -0.126 29.390 29.700 -0.307 0.000 0.772 65 E HN 0.458 nan 8.360 nan 0.000 0.491 66 N N -0.880 117.649 118.700 -0.283 0.000 2.424 66 N HA 0.016 4.756 4.740 -0.000 0.000 0.178 66 N C 1.318 176.766 175.510 -0.104 0.000 1.060 66 N CA 0.882 53.841 53.050 -0.151 0.000 0.901 66 N CB 0.067 38.483 38.487 -0.119 0.000 0.979 66 N HN 0.165 nan 8.380 nan 0.000 0.451 67 A N -0.608 122.120 122.820 -0.154 0.000 2.072 67 A HA 0.051 4.371 4.320 -0.000 0.000 0.216 67 A C -0.167 177.463 177.584 0.078 0.000 1.156 67 A CA 0.120 52.127 52.037 -0.051 0.000 0.701 67 A CB -0.521 18.439 19.000 -0.066 0.000 0.816 67 A HN 0.290 nan 8.150 nan 0.000 0.458 68 Y N 1.987 122.268 120.300 -0.031 0.000 2.721 68 Y HA 0.086 4.636 4.550 -0.000 0.000 0.329 68 Y C 0.384 176.268 175.900 -0.026 0.000 1.211 68 Y CA 0.004 58.087 58.100 -0.028 0.000 1.512 68 Y CB -0.380 38.061 38.460 -0.032 0.000 1.249 68 Y HN 0.409 nan 8.280 nan 0.000 0.549 69 D N 1.297 121.774 120.400 0.130 0.000 2.701 69 D HA -0.273 4.367 4.640 -0.000 0.000 0.235 69 D C -0.507 175.821 176.300 0.046 0.000 1.155 69 D CA 0.748 54.780 54.000 0.054 0.000 0.649 69 D CB -1.105 39.712 40.800 0.029 0.000 1.050 69 D HN 0.448 nan 8.370 nan 0.000 0.425 70 N N 0.333 119.063 118.700 0.051 0.000 2.623 70 N HA 0.200 4.940 4.740 -0.000 0.000 0.256 70 N C -1.574 173.949 175.510 0.022 0.000 1.045 70 N CA -1.736 51.331 53.050 0.028 0.000 0.863 70 N CB 1.429 39.928 38.487 0.021 0.000 1.182 70 N HN -0.169 nan 8.380 nan 0.000 0.523 71 P HA -0.026 nan 4.420 nan 0.000 0.223 71 P C 0.500 177.806 177.300 0.010 0.000 1.151 71 P CA 0.770 63.877 63.100 0.012 0.000 0.787 71 P CB 0.637 32.343 31.700 0.009 0.000 0.788 72 L N -0.939 120.290 121.223 0.010 0.000 2.848 72 L HA 0.339 4.679 4.340 -0.000 0.000 0.240 72 L C 2.108 178.983 176.870 0.008 0.000 1.232 72 L CA -0.228 54.617 54.840 0.009 0.000 1.031 72 L CB -0.373 41.692 42.059 0.011 0.000 1.338 72 L HN -0.139 nan 8.230 nan 0.000 0.509 73 A N 0.857 123.680 122.820 0.006 0.000 1.972 73 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 73 A C 1.422 179.004 177.584 -0.005 0.000 1.169 73 A CA 1.878 53.914 52.037 -0.001 0.000 0.635 73 A CB -0.356 18.641 19.000 -0.006 0.000 0.810 73 A HN 0.616 nan 8.150 nan 0.000 0.446 74 D N -1.887 118.511 120.400 -0.003 0.000 2.427 74 D HA 0.565 5.205 4.640 -0.000 0.000 0.224 74 D C 0.467 176.764 176.300 -0.004 0.000 1.157 74 D CA 0.553 54.550 54.000 -0.006 0.000 0.828 74 D CB 0.404 41.200 40.800 -0.007 0.000 0.974 74 D HN 0.398 nan 8.370 nan 0.000 0.498 75 A N 0.445 123.265 122.820 0.000 0.000 2.770 75 A HA 0.359 4.679 4.320 -0.000 0.000 0.183 75 A C 0.877 178.465 177.584 0.007 0.000 1.077 75 A CA -0.317 51.721 52.037 0.002 0.000 1.468 75 A CB -0.226 18.776 19.000 0.003 0.000 2.037 75 A HN -0.043 nan 8.150 nan 0.000 0.730 76 E N 0.731 120.938 120.200 0.011 0.000 2.219 76 E HA -0.112 4.238 4.350 -0.000 0.000 0.198 76 E C 0.085 176.708 176.600 0.037 0.000 0.998 76 E CA 1.416 57.827 56.400 0.020 0.000 0.818 76 E CB 0.115 29.826 29.700 0.018 0.000 0.741 76 E HN 0.422 nan 8.360 nan 0.000 0.477 77 E N -0.126 120.096 120.200 0.036 0.000 3.105 77 E HA 0.313 4.663 4.350 -0.000 0.000 0.219 77 E C -0.758 175.876 176.600 0.057 0.000 1.064 77 E CA -0.158 56.275 56.400 0.055 0.000 1.342 77 E CB 0.819 30.537 29.700 0.029 0.000 1.295 77 E HN 0.127 nan 8.360 nan 0.000 0.438 78 A N 0.664 123.515 122.820 0.052 0.000 2.264 78 A HA 0.553 4.873 4.320 -0.000 0.000 0.304 78 A C 0.229 177.855 177.584 0.071 0.000 1.100 78 A CA -0.561 51.495 52.037 0.032 0.000 0.839 78 A CB 0.568 19.566 19.000 -0.002 0.000 1.121 78 A HN 0.352 nan 8.150 nan 0.000 0.496 79 L N 1.772 123.022 121.223 0.046 0.000 2.462 79 L HA 0.145 4.485 4.340 -0.000 0.000 0.272 79 L C 0.474 177.275 176.870 -0.115 0.000 1.166 79 L CA 0.080 54.965 54.840 0.074 0.000 0.880 79 L CB 0.224 42.297 42.059 0.023 0.000 1.142 79 L HN 0.653 nan 8.230 nan 0.000 0.473 80 E N 4.648 124.599 120.200 -0.415 0.000 2.248 80 E HA 0.209 4.559 4.350 -0.000 0.000 0.272 80 E C -1.728 174.573 176.600 -0.499 0.000 1.008 80 E CA -1.794 54.226 56.400 -0.633 0.000 0.856 80 E CB 1.525 30.471 29.700 -1.256 0.000 1.120 80 E HN 0.297 nan 8.360 nan 0.000 0.397 81 P HA -0.193 nan 4.420 nan 0.000 0.216 81 P C 1.397 178.214 177.300 -0.805 0.000 1.150 81 P CA 1.742 64.538 63.100 -0.507 0.000 0.843 81 P CB 0.184 31.591 31.700 -0.489 0.000 0.787 82 S N -2.458 112.678 115.700 -0.941 0.000 2.419 82 S HA -0.194 4.276 4.470 -0.000 0.000 0.233 82 S C 1.734 176.298 174.600 -0.060 0.000 1.016 82 S CA 1.052 58.870 58.200 -0.636 0.000 0.974 82 S CB -1.492 61.525 63.200 -0.306 0.000 0.786 82 S HN 0.060 nan 8.310 nan 0.000 0.492 83 Y N 1.546 121.765 120.300 -0.136 0.000 2.206 83 Y HA 0.308 4.858 4.550 -0.000 0.000 0.292 83 Y C 2.303 178.204 175.900 0.001 0.000 1.123 83 Y CA -0.720 57.353 58.100 -0.045 0.000 1.142 83 Y CB -1.057 37.364 38.460 -0.066 0.000 1.006 83 Y HN 0.243 nan 8.280 nan 0.000 0.518 84 I N -1.048 119.596 120.570 0.123 0.000 2.286 84 I HA -0.321 3.849 4.170 -0.000 0.000 0.248 84 I C 2.308 178.513 176.117 0.146 0.000 1.115 84 I CA 1.457 62.830 61.300 0.122 0.000 1.392 84 I CB -0.471 37.561 38.000 0.053 0.000 1.065 84 I HN 0.060 nan 8.210 nan 0.000 0.418 85 F N 1.968 121.922 119.950 0.006 0.000 2.060 85 F HA -0.249 4.278 4.527 -0.000 0.000 0.295 85 F C 2.518 178.380 175.800 0.103 0.000 1.120 85 F CA 2.018 60.065 58.000 0.079 0.000 1.205 85 F CB -0.269 38.837 39.000 0.177 0.000 0.986 85 F HN -0.068 nan 8.300 nan 0.000 0.470 86 E N -0.637 119.662 120.200 0.166 0.000 2.130 86 E HA -0.306 4.044 4.350 -0.000 0.000 0.196 86 E C 2.065 178.656 176.600 -0.015 0.000 0.998 86 E CA 1.803 58.252 56.400 0.082 0.000 0.806 86 E CB -0.762 29.057 29.700 0.198 0.000 0.738 86 E HN 0.617 nan 8.360 nan 0.000 0.459 87 Y N 0.485 120.742 120.300 -0.072 0.000 2.114 87 Y HA -0.178 4.372 4.550 -0.000 0.000 0.284 87 Y C 1.818 177.644 175.900 -0.125 0.000 1.143 87 Y CA 1.808 59.863 58.100 -0.074 0.000 1.135 87 Y CB -0.457 37.975 38.460 -0.046 0.000 0.980 87 Y HN 0.042 nan 8.280 nan 0.000 0.499 88 L N -0.196 120.824 121.223 -0.339 0.000 2.017 88 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 88 L C 2.786 179.390 176.870 -0.444 0.000 1.073 88 L CA 1.285 55.857 54.840 -0.448 0.000 0.745 88 L CB -1.126 40.757 42.059 -0.293 0.000 0.894 88 L HN 0.352 nan 8.230 nan 0.000 0.432 89 A N -0.606 121.880 122.820 -0.556 0.000 1.978 89 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 89 A C 2.331 179.783 177.584 -0.219 0.000 1.170 89 A CA 2.292 54.062 52.037 -0.445 0.000 0.636 89 A CB -0.785 17.879 19.000 -0.560 0.000 0.810 89 A HN 0.406 nan 8.150 nan 0.000 0.448 90 T N -0.561 113.869 114.554 -0.207 0.000 2.737 90 T HA -0.088 4.262 4.350 -0.000 0.000 0.265 90 T C 1.905 176.537 174.700 -0.114 0.000 1.038 90 T CA 1.498 63.537 62.100 -0.101 0.000 1.144 90 T CB -0.369 68.458 68.868 -0.069 0.000 0.866 90 T HN 0.167 nan 8.240 nan 0.000 0.434 91 V N 2.052 121.811 119.914 -0.258 0.000 2.295 91 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 91 V C 2.627 178.637 176.094 -0.140 0.000 1.049 91 V CA 1.389 63.552 62.300 -0.227 0.000 1.024 91 V CB -0.597 31.010 31.823 -0.360 0.000 0.648 91 V HN 0.424 nan 8.190 nan 0.000 0.447 92 M N -0.948 118.563 119.600 -0.149 0.000 2.065 92 M HA -0.218 4.262 4.480 -0.000 0.000 0.259 92 M C 2.275 178.548 176.300 -0.046 0.000 1.069 92 M CA 2.049 57.285 55.300 -0.107 0.000 1.110 92 M CB -1.423 31.096 32.600 -0.134 0.000 1.328 92 M HN 0.473 nan 8.290 nan 0.000 0.405 93 Y N 1.238 121.463 120.300 -0.126 0.000 2.224 93 Y HA -0.211 4.339 4.550 -0.000 0.000 0.289 93 Y C 2.461 178.317 175.900 -0.072 0.000 1.146 93 Y CA 1.770 59.818 58.100 -0.088 0.000 1.182 93 Y CB -0.339 38.080 38.460 -0.070 0.000 0.983 93 Y HN 0.357 nan 8.280 nan 0.000 0.524 94 Q N -0.647 119.101 119.800 -0.087 0.000 2.079 94 Q HA -0.174 4.166 4.340 -0.000 0.000 0.200 94 Q C 2.276 178.178 176.000 -0.163 0.000 0.974 94 Q CA 1.163 56.883 55.803 -0.138 0.000 0.840 94 Q CB -0.079 28.625 28.738 -0.056 0.000 0.898 94 Q HN 0.317 nan 8.270 nan 0.000 0.430 95 R N 0.697 121.119 120.500 -0.129 0.000 2.115 95 R HA -0.130 4.210 4.340 -0.000 0.000 0.230 95 R C 2.247 178.463 176.300 -0.139 0.000 1.111 95 R CA 1.571 57.603 56.100 -0.113 0.000 0.976 95 R CB -0.363 29.882 30.300 -0.091 0.000 0.870 95 R HN 0.286 nan 8.270 nan 0.000 0.445 96 R N 0.204 120.591 120.500 -0.187 0.000 2.090 96 R HA 0.067 4.407 4.340 -0.000 0.000 0.228 96 R C 1.800 177.962 176.300 -0.230 0.000 1.110 96 R CA 1.866 57.848 56.100 -0.197 0.000 0.973 96 R CB -0.679 29.505 30.300 -0.194 0.000 0.869 96 R HN -0.114 nan 8.270 nan 0.000 0.440 97 S N 0.263 115.760 115.700 -0.339 0.000 2.515 97 S HA 0.056 4.526 4.470 -0.000 0.000 0.231 97 S C 0.932 175.431 174.600 -0.168 0.000 0.987 97 S CA 0.934 58.951 58.200 -0.304 0.000 0.936 97 S CB -0.015 62.927 63.200 -0.430 0.000 0.766 97 S HN 0.412 nan 8.310 nan 0.000 0.528 98 K N 0.659 120.979 120.400 -0.135 0.000 2.372 98 K HA 0.283 4.603 4.320 -0.000 0.000 0.200 98 K C -0.166 176.398 176.600 -0.061 0.000 1.022 98 K CA -0.116 56.121 56.287 -0.082 0.000 1.125 98 K CB 0.243 32.703 32.500 -0.068 0.000 0.855 98 K HN 0.092 nan 8.250 nan 0.000 0.524 99 M N 0.509 120.067 119.600 -0.070 0.000 2.537 99 M HA -0.241 4.239 4.480 -0.000 0.000 0.205 99 M C -0.546 175.745 176.300 -0.014 0.000 0.450 99 M CA 0.953 56.229 55.300 -0.040 0.000 0.553 99 M CB -2.603 29.983 32.600 -0.023 0.000 2.046 99 M HN 0.433 nan 8.290 nan 0.000 0.797 100 N N 0.751 119.435 118.700 -0.026 0.000 2.722 100 N HA 0.301 5.041 4.740 -0.000 0.000 0.242 100 N C -2.780 172.720 175.510 -0.017 0.000 1.398 100 N CA -0.945 52.105 53.050 -0.000 0.000 0.755 100 N CB 1.940 40.418 38.487 -0.014 0.000 1.268 100 N HN 0.023 nan 8.380 nan 0.000 0.522 101 P HA 0.163 nan 4.420 nan 0.000 0.276 101 P C -0.550 176.757 177.300 0.012 0.000 1.252 101 P CA -0.378 62.691 63.100 -0.053 0.000 0.802 101 P CB 1.733 33.335 31.700 -0.163 0.000 1.035 102 L N 1.804 123.009 121.223 -0.029 0.000 2.261 102 L HA 0.249 4.589 4.340 -0.000 0.000 0.289 102 L C 0.876 177.773 176.870 0.045 0.000 1.059 102 L CA -0.523 54.330 54.840 0.021 0.000 0.816 102 L CB 0.334 42.386 42.059 -0.012 0.000 1.191 102 L HN 0.464 nan 8.230 nan 0.000 0.431 103 W N 5.843 127.132 121.300 -0.019 0.000 1.539 103 W HA 0.091 4.751 4.660 -0.000 0.000 0.502 103 W C -0.506 176.018 176.519 0.008 0.000 0.689 103 W CA 0.004 57.349 57.345 -0.001 0.000 2.088 103 W CB -0.117 29.347 29.460 0.008 0.000 1.686 103 W HN 0.663 nan 8.180 nan 0.000 0.211 104 N N 1.074 119.788 118.700 0.024 0.000 2.571 104 N HA 0.701 5.441 4.740 -0.000 0.000 0.273 104 N C -1.388 174.084 175.510 -0.064 0.000 1.340 104 N CA -0.791 52.279 53.050 0.033 0.000 0.789 104 N CB 1.663 40.165 38.487 0.025 0.000 1.514 104 N HN 0.002 nan 8.380 nan 0.000 0.499 105 A N 0.788 123.579 122.820 -0.049 0.000 2.359 105 A HA 0.766 5.086 4.320 -0.000 0.000 0.303 105 A C -1.251 176.242 177.584 -0.152 0.000 1.066 105 A CA -0.376 51.562 52.037 -0.166 0.000 0.730 105 A CB 0.311 19.331 19.000 0.032 0.000 1.211 105 A HN 0.592 nan 8.150 nan 0.000 0.439 106 I N 2.342 122.730 120.570 -0.303 0.000 2.608 106 I HA 0.508 4.678 4.170 -0.000 0.000 0.295 106 I C -0.834 175.236 176.117 -0.077 0.000 1.049 106 I CA -0.535 60.688 61.300 -0.127 0.000 1.063 106 I CB 2.265 40.204 38.000 -0.100 0.000 1.248 106 I HN 0.515 nan 8.210 nan 0.000 0.424 107 I N 5.606 126.220 120.570 0.072 0.000 2.436 107 I HA 0.377 4.547 4.170 -0.000 0.000 0.289 107 I C -0.851 175.380 176.117 0.190 0.000 1.010 107 I CA -0.878 60.512 61.300 0.150 0.000 1.098 107 I CB 2.170 40.268 38.000 0.164 0.000 1.266 107 I HN 0.139 nan 8.210 nan 0.000 0.434 108 V N 5.735 125.815 119.914 0.277 0.000 2.347 108 V HA 0.636 4.756 4.120 -0.000 0.000 0.280 108 V C 0.268 176.549 176.094 0.311 0.000 1.021 108 V CA -0.434 62.062 62.300 0.327 0.000 0.847 108 V CB 1.294 33.432 31.823 0.525 0.000 0.990 108 V HN 0.805 nan 8.190 nan 0.000 0.444 109 A N 3.925 126.883 122.820 0.231 0.000 2.318 109 A HA 1.017 5.337 4.320 -0.000 0.000 0.324 109 A C 0.242 177.936 177.584 0.184 0.000 1.170 109 A CA 0.135 52.288 52.037 0.194 0.000 0.810 109 A CB 1.595 20.677 19.000 0.138 0.000 1.198 109 A HN 1.247 nan 8.150 nan 0.000 0.484 110 G N -0.643 108.269 108.800 0.187 0.000 2.488 110 G HA2 0.552 4.512 3.960 -0.000 0.000 0.301 110 G HA3 0.552 4.512 3.960 -0.000 0.000 0.301 110 G C -1.896 173.052 174.900 0.081 0.000 1.339 110 G CA -0.249 44.916 45.100 0.107 0.000 0.803 110 G HN 1.212 nan 8.290 nan 0.000 0.482 111 V N 1.401 121.326 119.914 0.019 0.000 2.483 111 V HA 0.443 4.563 4.120 -0.000 0.000 0.297 111 V C -0.336 175.734 176.094 -0.039 0.000 1.027 111 V CA -0.984 61.314 62.300 -0.005 0.000 0.855 111 V CB 1.487 33.296 31.823 -0.023 0.000 0.995 111 V HN 0.704 nan 8.190 nan 0.000 0.424 112 Q N 1.783 121.561 119.800 -0.037 0.000 2.492 112 Q HA 0.148 4.488 4.340 -0.000 0.000 0.238 112 Q C 1.649 177.608 176.000 -0.068 0.000 1.045 112 Q CA 0.504 56.258 55.803 -0.082 0.000 0.934 112 Q CB 0.880 29.586 28.738 -0.053 0.000 1.276 112 Q HN 0.972 nan 8.270 nan 0.000 0.521 113 S N 0.787 116.437 115.700 -0.083 0.000 2.419 113 S HA -0.181 4.289 4.470 -0.000 0.000 0.235 113 S C 0.971 175.553 174.600 -0.031 0.000 1.019 113 S CA 1.486 59.654 58.200 -0.054 0.000 0.982 113 S CB -0.203 62.966 63.200 -0.052 0.000 0.789 113 S HN 0.716 nan 8.310 nan 0.000 0.490 114 N N 1.066 119.750 118.700 -0.027 0.000 2.314 114 N HA 0.262 5.002 4.740 -0.000 0.000 0.200 114 N C 1.181 176.682 175.510 -0.015 0.000 1.135 114 N CA 0.610 53.651 53.050 -0.015 0.000 0.835 114 N CB -0.203 38.279 38.487 -0.009 0.000 0.989 114 N HN 0.603 nan 8.380 nan 0.000 0.478 115 G N -0.252 108.535 108.800 -0.021 0.000 2.234 115 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.235 115 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.235 115 G C -0.527 174.356 174.900 -0.028 0.000 0.997 115 G CA 0.064 45.151 45.100 -0.023 0.000 0.623 115 G HN 0.453 nan 8.290 nan 0.000 0.514 116 D N 1.846 122.235 120.400 -0.017 0.000 2.455 116 D HA 0.439 5.079 4.640 -0.000 0.000 0.241 116 D C 0.974 177.271 176.300 -0.005 0.000 1.138 116 D CA 0.507 54.500 54.000 -0.011 0.000 0.877 116 D CB 0.578 41.384 40.800 0.010 0.000 1.187 116 D HN 0.517 nan 8.370 nan 0.000 0.451 117 Q N 0.833 120.615 119.800 -0.030 0.000 2.340 117 Q HA 0.475 4.815 4.340 -0.000 0.000 0.249 117 Q C -0.733 175.286 176.000 0.031 0.000 0.957 117 Q CA -0.153 55.630 55.803 -0.034 0.000 0.882 117 Q CB 0.872 29.546 28.738 -0.107 0.000 1.235 117 Q HN 0.422 nan 8.270 nan 0.000 0.439 118 F N 2.316 122.213 119.950 -0.089 0.000 2.518 118 F HA 0.616 5.143 4.527 -0.000 0.000 0.323 118 F C -1.847 173.902 175.800 -0.085 0.000 1.129 118 F CA -1.131 56.813 58.000 -0.093 0.000 0.920 118 F CB 1.140 40.087 39.000 -0.089 0.000 1.160 118 F HN 0.434 nan 8.300 nan 0.000 0.440 119 L N 6.974 127.815 121.223 -0.638 0.000 2.541 119 L HA 0.603 4.943 4.340 -0.000 0.000 0.266 119 L C -1.438 175.066 176.870 -0.610 0.000 0.966 119 L CA -0.262 54.354 54.840 -0.374 0.000 0.871 119 L CB 1.581 43.531 42.059 -0.181 0.000 1.232 119 L HN 0.772 nan 8.230 nan 0.000 0.408 120 R N 2.927 123.115 120.500 -0.519 0.000 2.626 120 R HA 0.477 4.817 4.340 -0.000 0.000 0.274 120 R C -2.047 174.163 176.300 -0.150 0.000 1.031 120 R CA -0.687 55.061 56.100 -0.586 0.000 0.898 120 R CB 1.777 31.270 30.300 -1.344 0.000 1.222 120 R HN 0.558 nan 8.270 nan 0.000 0.455 121 Y N 3.226 123.393 120.300 -0.222 0.000 2.420 121 Y HA 0.699 5.249 4.550 -0.000 0.000 0.334 121 Y C -1.475 174.422 175.900 -0.005 0.000 1.094 121 Y CA -0.528 57.494 58.100 -0.130 0.000 1.126 121 Y CB 1.762 39.953 38.460 -0.449 0.000 1.217 121 Y HN 0.315 nan 8.280 nan 0.000 0.462 122 V N 6.794 126.436 119.914 -0.454 0.000 2.891 122 V HA 0.491 4.611 4.120 -0.000 0.000 0.304 122 V C -1.706 173.968 176.094 -0.700 0.000 1.171 122 V CA -0.460 61.610 62.300 -0.384 0.000 0.943 122 V CB 1.702 33.384 31.823 -0.235 0.000 1.037 122 V HN 1.072 nan 8.190 nan 0.000 0.427 123 N N 4.729 123.150 118.700 -0.465 0.000 3.002 123 N HA 0.409 5.149 4.740 -0.000 0.000 0.331 123 N C 0.979 176.375 175.510 -0.191 0.000 1.384 123 N CA -0.312 52.536 53.050 -0.336 0.000 0.780 123 N CB 0.697 39.082 38.487 -0.171 0.000 1.492 123 N HN 0.748 nan 8.380 nan 0.000 0.608 124 L N -2.441 118.660 121.223 -0.204 0.000 2.351 124 L HA 0.056 4.396 4.340 -0.000 0.000 0.220 124 L C 0.740 177.494 176.870 -0.193 0.000 1.127 124 L CA 1.455 56.145 54.840 -0.249 0.000 0.786 124 L CB -0.554 41.218 42.059 -0.479 0.000 0.914 124 L HN 0.422 nan 8.230 nan 0.000 0.443 125 L N 0.296 121.452 121.223 -0.111 0.000 2.640 125 L HA 0.380 4.720 4.340 -0.000 0.000 0.230 125 L C 1.568 178.492 176.870 0.091 0.000 1.123 125 L CA 0.438 55.258 54.840 -0.033 0.000 0.900 125 L CB 0.010 42.069 42.059 -0.000 0.000 1.146 125 L HN 0.541 nan 8.230 nan 0.000 0.484 126 G N 0.339 109.177 108.800 0.064 0.000 2.157 126 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.248 126 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.248 126 G C 0.250 175.193 174.900 0.072 0.000 0.979 126 G CA 0.022 45.201 45.100 0.132 0.000 0.650 126 G HN 0.091 nan 8.290 nan 0.000 0.529 127 V N 1.925 121.892 119.914 0.088 0.000 2.614 127 V HA 0.626 4.746 4.120 -0.000 0.000 0.291 127 V C 0.929 177.099 176.094 0.126 0.000 1.049 127 V CA 0.834 63.215 62.300 0.134 0.000 1.038 127 V CB 1.306 33.260 31.823 0.218 0.000 0.980 127 V HN 0.914 nan 8.190 nan 0.000 0.481 128 T N 2.534 117.172 114.554 0.140 0.000 2.909 128 T HA 0.838 5.188 4.350 -0.000 0.000 0.299 128 T C -1.105 173.670 174.700 0.124 0.000 1.073 128 T CA -0.691 61.484 62.100 0.124 0.000 0.999 128 T CB 1.952 70.980 68.868 0.267 0.000 1.098 128 T HN 0.757 nan 8.240 nan 0.000 0.477 129 Y N -1.660 118.735 120.300 0.157 0.000 2.641 129 Y HA 0.824 5.374 4.550 -0.000 0.000 0.333 129 Y C -0.792 175.061 175.900 -0.077 0.000 1.174 129 Y CA -1.283 56.818 58.100 0.003 0.000 1.057 129 Y CB 1.073 39.506 38.460 -0.045 0.000 1.322 129 Y HN 0.793 nan 8.280 nan 0.000 0.457 130 S N 0.950 116.698 115.700 0.080 0.000 2.542 130 S HA 0.881 5.351 4.470 -0.000 0.000 0.293 130 S C -1.247 173.337 174.600 -0.027 0.000 1.089 130 S CA -0.252 57.907 58.200 -0.069 0.000 0.961 130 S CB 1.658 64.728 63.200 -0.217 0.000 1.062 130 S HN 0.967 nan 8.310 nan 0.000 0.483 131 S N 2.033 117.701 115.700 -0.052 0.000 2.567 131 S HA 0.513 4.983 4.470 -0.000 0.000 0.270 131 S C -2.521 172.046 174.600 -0.055 0.000 1.152 131 S CA -0.895 57.275 58.200 -0.049 0.000 0.835 131 S CB 1.287 64.465 63.200 -0.037 0.000 1.115 131 S HN 0.418 nan 8.310 nan 0.000 0.459 132 P HA 0.026 nan 4.420 nan 0.000 0.221 132 P C 0.138 177.428 177.300 -0.016 0.000 1.145 132 P CA 1.215 64.294 63.100 -0.034 0.000 0.795 132 P CB 0.026 31.710 31.700 -0.026 0.000 0.775 133 T N -3.328 111.217 114.554 -0.014 0.000 2.909 133 T HA 0.686 5.036 4.350 -0.000 0.000 0.299 133 T C -1.069 173.636 174.700 0.007 0.000 1.073 133 T CA -0.840 61.262 62.100 0.004 0.000 0.999 133 T CB 1.366 70.235 68.868 0.003 0.000 1.098 133 T HN -0.223 nan 8.240 nan 0.000 0.477 134 L N 1.304 122.546 121.223 0.032 0.000 2.482 134 L HA 0.837 5.177 4.340 -0.000 0.000 0.263 134 L C -0.712 176.203 176.870 0.076 0.000 0.957 134 L CA -1.108 53.768 54.840 0.061 0.000 0.836 134 L CB 2.176 44.294 42.059 0.097 0.000 1.324 134 L HN 1.142 nan 8.230 nan 0.000 0.406 135 A N 0.961 123.824 122.820 0.072 0.000 2.572 135 A HA 0.855 5.175 4.320 -0.000 0.000 0.295 135 A C -0.581 177.068 177.584 0.110 0.000 1.072 135 A CA -0.427 51.662 52.037 0.087 0.000 0.691 135 A CB 2.125 21.152 19.000 0.046 0.000 1.291 135 A HN 0.623 nan 8.150 nan 0.000 0.404 136 T N -1.006 113.647 114.554 0.164 0.000 2.950 136 T HA 0.739 5.089 4.350 -0.000 0.000 0.288 136 T C 1.048 175.842 174.700 0.157 0.000 1.035 136 T CA 0.597 62.826 62.100 0.215 0.000 1.028 136 T CB 1.109 70.146 68.868 0.282 0.000 1.109 136 T HN 2.648 nan 8.240 nan 0.000 0.514 137 G N 1.293 110.189 108.800 0.159 0.000 2.652 137 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.318 137 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.318 137 G C 0.523 175.515 174.900 0.153 0.000 1.295 137 G CA 0.890 46.094 45.100 0.174 0.000 0.999 137 G HN 0.935 nan 8.290 nan 0.000 0.548 138 F N 2.612 122.644 119.950 0.136 0.000 2.120 138 F HA 0.004 4.531 4.527 -0.000 0.000 0.300 138 F C 2.876 178.745 175.800 0.115 0.000 1.095 138 F CA 2.937 61.044 58.000 0.178 0.000 1.249 138 F CB -0.638 38.448 39.000 0.143 0.000 0.995 138 F HN 0.508 nan 8.300 nan 0.000 0.480 139 G N -0.892 108.076 108.800 0.280 0.000 2.470 139 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.220 139 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.220 139 G C 1.764 176.682 174.900 0.030 0.000 1.121 139 G CA 0.664 45.862 45.100 0.164 0.000 0.766 139 G HN 0.559 nan 8.290 nan 0.000 0.553 140 A N 0.352 123.121 122.820 -0.085 0.000 1.969 140 A HA 0.024 4.344 4.320 -0.000 0.000 0.218 140 A C 2.014 179.440 177.584 -0.263 0.000 1.169 140 A CA 1.687 53.597 52.037 -0.211 0.000 0.635 140 A CB -0.487 18.311 19.000 -0.336 0.000 0.810 140 A HN 0.535 nan 8.150 nan 0.000 0.445 141 H N -1.448 117.555 119.070 -0.112 0.000 2.372 141 H HA 0.157 4.713 4.556 -0.000 0.000 0.301 141 H C 2.034 177.303 175.328 -0.099 0.000 1.065 141 H CA 1.711 57.662 56.048 -0.162 0.000 1.364 141 H CB -0.019 29.541 29.762 -0.336 0.000 1.406 141 H HN 0.403 nan 8.280 nan 0.000 0.521 142 M N -0.865 118.779 119.600 0.073 0.000 2.657 142 M HA 0.219 4.699 4.480 -0.000 0.000 0.262 142 M C 2.362 178.710 176.300 0.079 0.000 1.213 142 M CA 0.618 55.980 55.300 0.103 0.000 1.182 142 M CB 0.508 33.232 32.600 0.207 0.000 1.303 142 M HN 0.273 nan 8.290 nan 0.000 0.501 143 A N 0.981 123.845 122.820 0.074 0.000 1.874 143 A HA -0.080 4.240 4.320 -0.000 0.000 0.214 143 A C 1.823 179.419 177.584 0.019 0.000 1.189 143 A CA 1.368 53.432 52.037 0.045 0.000 0.615 143 A CB -0.641 18.387 19.000 0.047 0.000 0.830 143 A HN 0.377 nan 8.150 nan 0.000 0.443 144 N N 0.292 118.993 118.700 0.002 0.000 2.094 144 N HA -0.116 4.624 4.740 -0.000 0.000 0.191 144 N C -0.847 174.656 175.510 -0.012 0.000 1.023 144 N CA 1.818 54.859 53.050 -0.015 0.000 0.857 144 N CB -1.511 36.948 38.487 -0.047 0.000 1.013 144 N HN 0.306 nan 8.380 nan 0.000 0.426 145 P HA -0.054 nan 4.420 nan 0.000 0.218 145 P C 1.598 178.898 177.300 0.000 0.000 1.149 145 P CA 0.827 63.924 63.100 -0.005 0.000 0.817 145 P CB 0.083 31.784 31.700 0.002 0.000 0.785 146 L N -1.600 119.628 121.223 0.008 0.000 2.049 146 L HA -0.093 4.247 4.340 -0.000 0.000 0.203 146 L C 2.383 179.256 176.870 0.006 0.000 1.074 146 L CA 1.206 56.052 54.840 0.009 0.000 0.749 146 L CB -1.032 41.036 42.059 0.016 0.000 0.907 146 L HN -0.081 nan 8.230 nan 0.000 0.439 147 L N -0.503 120.725 121.223 0.007 0.000 2.131 147 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 147 L C 2.640 179.513 176.870 0.004 0.000 1.092 147 L CA 1.135 55.981 54.840 0.009 0.000 0.759 147 L CB -0.569 41.498 42.059 0.013 0.000 0.903 147 L HN 0.226 nan 8.230 nan 0.000 0.435 148 R N 0.212 120.710 120.500 -0.003 0.000 2.235 148 R HA -0.096 4.244 4.340 -0.000 0.000 0.213 148 R C 2.061 178.357 176.300 -0.007 0.000 1.059 148 R CA 0.700 56.795 56.100 -0.009 0.000 0.997 148 R CB -0.080 30.209 30.300 -0.018 0.000 0.884 148 R HN 0.336 nan 8.270 nan 0.000 0.462 149 K N -0.007 120.391 120.400 -0.004 0.000 2.365 149 K HA -0.021 4.299 4.320 -0.000 0.000 0.199 149 K C 1.650 178.250 176.600 -0.001 0.000 1.045 149 K CA 0.623 56.908 56.287 -0.004 0.000 0.962 149 K CB 0.391 32.889 32.500 -0.003 0.000 0.759 149 K HN 0.008 nan 8.250 nan 0.000 0.469 150 V N 0.441 120.357 119.914 0.003 0.000 2.436 150 V HA -0.047 4.073 4.120 -0.000 0.000 0.240 150 V C 0.801 176.901 176.094 0.010 0.000 1.040 150 V CA 0.626 62.930 62.300 0.007 0.000 1.052 150 V CB 0.740 32.570 31.823 0.011 0.000 0.707 150 V HN 0.095 nan 8.190 nan 0.000 0.469 151 V N -1.595 118.325 119.914 0.010 0.000 2.327 151 V HA 0.533 4.653 4.120 -0.000 0.000 0.272 151 V C 0.235 176.327 176.094 -0.003 0.000 1.019 151 V CA -0.309 61.995 62.300 0.008 0.000 0.814 151 V CB 0.861 32.694 31.823 0.017 0.000 1.040 151 V HN 0.227 nan 8.190 nan 0.000 0.440 152 D N 3.318 123.714 120.400 -0.007 0.000 2.249 152 D HA 0.069 4.709 4.640 -0.000 0.000 0.205 152 D C 1.082 177.371 176.300 -0.019 0.000 0.962 152 D CA 0.971 54.962 54.000 -0.014 0.000 0.860 152 D CB 0.540 41.331 40.800 -0.013 0.000 0.955 152 D HN 0.798 nan 8.370 nan 0.000 0.505 153 R N -0.934 119.557 120.500 -0.016 0.000 2.810 153 R HA 0.327 4.667 4.340 -0.000 0.000 0.266 153 R C 0.600 176.890 176.300 -0.018 0.000 1.061 153 R CA -0.530 55.559 56.100 -0.020 0.000 0.943 153 R CB 0.327 30.616 30.300 -0.019 0.000 1.237 153 R HN -0.310 nan 8.270 nan 0.000 0.459 154 E N 0.803 120.990 120.200 -0.022 0.000 2.085 154 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 154 E C 1.659 178.251 176.600 -0.014 0.000 0.994 154 E CA 2.768 59.155 56.400 -0.022 0.000 0.801 154 E CB -0.088 29.596 29.700 -0.026 0.000 0.743 154 E HN 0.686 nan 8.360 nan 0.000 0.453 155 S N 0.093 115.787 115.700 -0.012 0.000 2.440 155 S HA -0.171 4.299 4.470 -0.000 0.000 0.238 155 S C 1.297 175.896 174.600 -0.001 0.000 1.010 155 S CA 1.364 59.560 58.200 -0.007 0.000 0.972 155 S CB -0.239 62.958 63.200 -0.006 0.000 0.774 155 S HN 0.174 nan 8.310 nan 0.000 0.501 156 D N 1.343 121.742 120.400 -0.001 0.000 2.317 156 D HA 0.183 4.823 4.640 -0.000 0.000 0.211 156 D C 1.697 178.007 176.300 0.016 0.000 0.966 156 D CA 0.406 54.410 54.000 0.007 0.000 0.876 156 D CB -0.259 40.544 40.800 0.005 0.000 0.927 156 D HN 0.486 nan 8.370 nan 0.000 0.519 157 I N 1.901 122.478 120.570 0.012 0.000 2.142 157 I HA -0.178 3.992 4.170 -0.000 0.000 0.240 157 I C -0.605 175.532 176.117 0.033 0.000 1.078 157 I CA 1.102 62.415 61.300 0.021 0.000 1.343 157 I CB -1.447 36.551 38.000 -0.003 0.000 1.046 157 I HN -0.000 nan 8.210 nan 0.000 0.405 158 P HA -0.151 nan 4.420 nan 0.000 0.228 158 P C 0.746 178.066 177.300 0.033 0.000 1.151 158 P CA 1.420 64.535 63.100 0.024 0.000 0.770 158 P CB -0.147 31.560 31.700 0.011 0.000 0.786 159 K N -0.829 119.590 120.400 0.032 0.000 2.374 159 K HA 0.144 4.464 4.320 -0.000 0.000 0.196 159 K C 0.176 176.798 176.600 0.037 0.000 1.023 159 K CA 0.243 56.548 56.287 0.029 0.000 1.103 159 K CB 0.299 32.810 32.500 0.018 0.000 0.848 159 K HN 0.060 nan 8.250 nan 0.000 0.528 160 T N 1.755 116.345 114.554 0.060 0.000 2.779 160 T HA 0.170 4.520 4.350 -0.000 0.000 0.280 160 T C 0.121 174.878 174.700 0.095 0.000 0.987 160 T CA -0.739 61.402 62.100 0.069 0.000 0.966 160 T CB 1.623 70.543 68.868 0.088 0.000 0.933 160 T HN 0.171 nan 8.240 nan 0.000 0.442 161 T N -0.643 113.927 114.554 0.027 0.000 2.927 161 T HA 0.377 4.727 4.350 -0.000 0.000 0.281 161 T C 1.666 176.245 174.700 -0.202 0.000 0.998 161 T CA -0.885 61.204 62.100 -0.019 0.000 1.019 161 T CB 0.795 69.648 68.868 -0.026 0.000 1.061 161 T HN 0.205 nan 8.240 nan 0.000 0.518 162 V N 1.165 120.854 119.914 -0.375 0.000 2.469 162 V HA -0.178 3.942 4.120 -0.000 0.000 0.251 162 V C 2.807 178.699 176.094 -0.336 0.000 1.064 162 V CA 1.637 63.532 62.300 -0.675 0.000 1.066 162 V CB -1.443 30.086 31.823 -0.489 0.000 0.667 162 V HN 0.784 nan 8.190 nan 0.000 0.461 163 Q N 0.277 119.966 119.800 -0.185 0.000 2.050 163 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 163 Q C 2.336 178.281 176.000 -0.093 0.000 0.980 163 Q CA 1.926 57.664 55.803 -0.109 0.000 0.840 163 Q CB -0.765 27.934 28.738 -0.065 0.000 0.898 163 Q HN 0.519 nan 8.270 nan 0.000 0.424 164 V N 0.619 120.482 119.914 -0.085 0.000 2.295 164 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 164 V C 2.143 178.201 176.094 -0.059 0.000 1.049 164 V CA 1.831 64.099 62.300 -0.053 0.000 1.024 164 V CB -1.170 30.634 31.823 -0.032 0.000 0.648 164 V HN 0.455 nan 8.190 nan 0.000 0.447 165 A N -0.536 122.225 122.820 -0.099 0.000 1.865 165 A HA -0.307 4.013 4.320 -0.000 0.000 0.217 165 A C 2.283 179.826 177.584 -0.068 0.000 1.191 165 A CA 2.188 54.179 52.037 -0.078 0.000 0.623 165 A CB -0.625 18.297 19.000 -0.131 0.000 0.826 165 A HN 0.617 nan 8.150 nan 0.000 0.444 166 E N -0.550 119.584 120.200 -0.110 0.000 2.110 166 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 166 E C 2.021 178.609 176.600 -0.020 0.000 0.988 166 E CA 1.311 57.677 56.400 -0.057 0.000 0.804 166 E CB -0.113 29.544 29.700 -0.071 0.000 0.745 166 E HN 0.779 nan 8.360 nan 0.000 0.458 167 E N -0.093 120.090 120.200 -0.027 0.000 2.051 167 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 167 E C 1.923 178.521 176.600 -0.005 0.000 0.991 167 E CA 1.138 57.532 56.400 -0.009 0.000 0.799 167 E CB -0.153 29.539 29.700 -0.013 0.000 0.748 167 E HN 0.307 nan 8.360 nan 0.000 0.449 168 A N 1.345 124.160 122.820 -0.008 0.000 1.877 168 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 168 A C 2.196 179.777 177.584 -0.006 0.000 1.186 168 A CA 1.295 53.330 52.037 -0.004 0.000 0.620 168 A CB -0.559 18.441 19.000 0.001 0.000 0.822 168 A HN 0.346 nan 8.150 nan 0.000 0.443 169 I N 0.075 120.645 120.570 -0.001 0.000 2.163 169 I HA -0.203 3.967 4.170 -0.000 0.000 0.243 169 I C 2.499 178.594 176.117 -0.037 0.000 1.085 169 I CA 1.398 62.696 61.300 -0.005 0.000 1.347 169 I CB -1.151 36.863 38.000 0.024 0.000 1.044 169 I HN 0.153 nan 8.210 nan 0.000 0.408 170 V N 1.290 121.202 119.914 -0.004 0.000 2.407 170 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 170 V C 2.348 178.401 176.094 -0.069 0.000 1.055 170 V CA 2.004 64.300 62.300 -0.006 0.000 1.049 170 V CB -0.972 30.904 31.823 0.087 0.000 0.662 170 V HN 0.537 nan 8.190 nan 0.000 0.455 171 N N 0.485 119.161 118.700 -0.040 0.000 2.171 171 N HA -0.156 4.584 4.740 -0.000 0.000 0.184 171 N C 1.944 177.417 175.510 -0.063 0.000 1.021 171 N CA 1.452 54.478 53.050 -0.040 0.000 0.854 171 N CB 0.006 38.488 38.487 -0.008 0.000 0.994 171 N HN 0.436 nan 8.380 nan 0.000 0.426 172 A N 1.753 124.540 122.820 -0.055 0.000 1.883 172 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 172 A C 2.231 179.756 177.584 -0.099 0.000 1.186 172 A CA 1.353 53.363 52.037 -0.044 0.000 0.624 172 A CB -0.495 18.490 19.000 -0.025 0.000 0.822 172 A HN 0.319 nan 8.150 nan 0.000 0.444 173 M N -0.918 118.559 119.600 -0.205 0.000 2.267 173 M HA -0.122 4.358 4.480 -0.000 0.000 0.263 173 M C 2.140 178.264 176.300 -0.292 0.000 1.063 173 M CA 1.700 56.787 55.300 -0.355 0.000 1.090 173 M CB -1.181 30.928 32.600 -0.818 0.000 1.392 173 M HN 0.618 nan 8.290 nan 0.000 0.422 174 R N 0.063 120.415 120.500 -0.247 0.000 2.075 174 R HA -0.053 4.287 4.340 -0.000 0.000 0.226 174 R C 2.047 178.116 176.300 -0.385 0.000 1.114 174 R CA 0.996 56.917 56.100 -0.299 0.000 0.972 174 R CB -0.016 30.119 30.300 -0.275 0.000 0.869 174 R HN 0.166 nan 8.270 nan 0.000 0.437 175 V N 1.794 121.607 119.914 -0.168 0.000 2.332 175 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 175 V C 2.344 178.478 176.094 0.067 0.000 1.055 175 V CA 1.712 64.030 62.300 0.031 0.000 1.038 175 V CB -0.416 31.464 31.823 0.096 0.000 0.651 175 V HN 0.349 nan 8.190 nan 0.000 0.450 176 L N -1.451 119.787 121.223 0.024 0.000 2.131 176 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 176 L C 2.480 179.364 176.870 0.024 0.000 1.092 176 L CA 1.628 56.489 54.840 0.036 0.000 0.759 176 L CB -0.676 41.400 42.059 0.028 0.000 0.903 176 L HN 0.379 nan 8.230 nan 0.000 0.435 177 Y N -0.643 119.583 120.300 -0.124 0.000 2.373 177 Y HA -0.212 4.338 4.550 -0.000 0.000 0.293 177 Y C 2.340 178.282 175.900 0.070 0.000 1.129 177 Y CA 0.886 58.947 58.100 -0.067 0.000 1.226 177 Y CB -0.191 38.210 38.460 -0.098 0.000 1.000 177 Y HN 0.038 nan 8.280 nan 0.000 0.549 178 Y N 0.267 120.568 120.300 0.002 0.000 2.133 178 Y HA -0.118 4.432 4.550 -0.000 0.000 0.287 178 Y C 2.254 178.108 175.900 -0.077 0.000 1.134 178 Y CA 1.595 59.658 58.100 -0.062 0.000 1.133 178 Y CB -0.377 38.047 38.460 -0.061 0.000 0.987 178 Y HN -0.016 nan 8.280 nan 0.000 0.502 179 R N -0.232 120.346 120.500 0.131 0.000 2.308 179 R HA 0.100 4.440 4.340 -0.000 0.000 0.202 179 R C -0.348 175.842 176.300 -0.184 0.000 0.898 179 R CA 0.175 56.306 56.100 0.052 0.000 1.046 179 R CB -0.401 30.009 30.300 0.183 0.000 1.026 179 R HN 0.188 nan 8.270 nan 0.000 0.512 180 D N 0.545 120.700 120.400 -0.407 0.000 2.317 180 D HA 0.284 4.924 4.640 -0.000 0.000 0.234 180 D C 0.620 176.720 176.300 -0.334 0.000 1.112 180 D CA -0.306 53.216 54.000 -0.796 0.000 0.840 180 D CB 1.643 41.904 40.800 -0.898 0.000 1.078 180 D HN 0.042 nan 8.370 nan 0.000 0.486 181 A N 4.894 127.571 122.820 -0.237 0.000 2.209 181 A HA -0.062 4.258 4.320 -0.000 0.000 0.212 181 A C 1.364 178.913 177.584 -0.058 0.000 1.158 181 A CA 0.650 52.627 52.037 -0.100 0.000 0.742 181 A CB 0.000 18.972 19.000 -0.047 0.000 0.790 181 A HN 0.422 nan 8.150 nan 0.000 0.472 182 R N 0.464 120.919 120.500 -0.076 0.000 2.633 182 R HA 0.165 4.505 4.340 -0.000 0.000 0.348 182 R C 0.072 176.387 176.300 0.026 0.000 1.100 182 R CA 0.498 56.596 56.100 -0.004 0.000 1.068 182 R CB -0.536 29.776 30.300 0.018 0.000 1.351 182 R HN 0.565 nan 8.270 nan 0.000 0.575 183 S N -1.134 114.589 115.700 0.037 0.000 2.722 183 S HA 0.609 5.079 4.470 -0.000 0.000 0.292 183 S C 0.106 174.841 174.600 0.226 0.000 1.135 183 S CA -0.577 57.693 58.200 0.117 0.000 1.003 183 S CB 2.448 65.728 63.200 0.133 0.000 1.067 183 S HN 0.037 nan 8.310 nan 0.000 0.546 184 S N -1.020 114.790 115.700 0.183 0.000 2.599 184 S HA 0.476 4.946 4.470 -0.000 0.000 0.294 184 S C 0.607 175.109 174.600 -0.164 0.000 1.094 184 S CA -0.910 57.356 58.200 0.111 0.000 0.931 184 S CB 1.705 64.948 63.200 0.073 0.000 1.093 184 S HN 0.825 nan 8.310 nan 0.000 0.488 185 R N 1.346 121.558 120.500 -0.480 0.000 2.200 185 R HA 0.152 4.492 4.340 -0.000 0.000 0.208 185 R C -0.369 175.819 176.300 -0.188 0.000 1.033 185 R CA 0.572 56.188 56.100 -0.806 0.000 1.000 185 R CB -0.165 29.653 30.300 -0.804 0.000 0.906 185 R HN 0.650 nan 8.270 nan 0.000 0.462 186 N N 0.352 119.021 118.700 -0.052 0.000 2.455 186 N HA 0.227 4.967 4.740 -0.000 0.000 0.280 186 N C -0.998 174.617 175.510 0.175 0.000 1.055 186 N CA -0.411 52.665 53.050 0.042 0.000 0.961 186 N CB 1.008 39.494 38.487 -0.001 0.000 1.121 186 N HN 0.045 nan 8.380 nan 0.000 0.476 187 F N -1.385 118.523 119.950 -0.070 0.000 2.726 187 F HA 0.790 5.317 4.527 -0.000 0.000 0.324 187 F C -0.818 174.943 175.800 -0.065 0.000 1.140 187 F CA -1.122 56.846 58.000 -0.052 0.000 0.964 187 F CB 1.071 40.038 39.000 -0.055 0.000 1.399 187 F HN 0.165 nan 8.300 nan 0.000 0.491 188 S N 1.158 116.890 115.700 0.053 0.000 2.542 188 S HA 0.802 5.272 4.470 -0.000 0.000 0.293 188 S C -1.590 172.953 174.600 -0.094 0.000 1.089 188 S CA -0.667 57.428 58.200 -0.174 0.000 0.961 188 S CB 1.874 64.995 63.200 -0.132 0.000 1.062 188 S HN 0.864 nan 8.310 nan 0.000 0.483 189 L N 1.995 123.041 121.223 -0.296 0.000 2.422 189 L HA 0.922 5.262 4.340 -0.000 0.000 0.264 189 L C -1.281 175.385 176.870 -0.339 0.000 0.984 189 L CA -0.408 54.337 54.840 -0.159 0.000 0.819 189 L CB 1.638 43.690 42.059 -0.013 0.000 1.330 189 L HN 0.802 nan 8.230 nan 0.000 0.410 190 A N 5.382 128.101 122.820 -0.169 0.000 2.422 190 A HA 0.809 5.129 4.320 -0.000 0.000 0.302 190 A C -1.335 176.280 177.584 0.052 0.000 1.041 190 A CA -0.483 51.501 52.037 -0.089 0.000 0.708 190 A CB 1.312 20.340 19.000 0.048 0.000 1.257 190 A HN 0.624 nan 8.150 nan 0.000 0.414 191 I N 1.984 122.606 120.570 0.087 0.000 2.433 191 I HA 0.428 4.598 4.170 -0.000 0.000 0.292 191 I C -1.235 174.976 176.117 0.156 0.000 1.001 191 I CA -0.583 60.806 61.300 0.148 0.000 1.119 191 I CB 1.981 40.057 38.000 0.127 0.000 1.289 191 I HN 0.464 nan 8.210 nan 0.000 0.438 192 I N 4.807 125.473 120.570 0.161 0.000 2.437 192 I HA 0.262 4.432 4.170 -0.000 0.000 0.279 192 I C -0.598 175.566 176.117 0.078 0.000 1.028 192 I CA -0.059 61.304 61.300 0.106 0.000 1.142 192 I CB 1.287 39.334 38.000 0.079 0.000 1.266 192 I HN 0.475 nan 8.210 nan 0.000 0.461 193 D N 3.721 124.179 120.400 0.096 0.000 2.185 193 D HA 0.299 4.939 4.640 -0.000 0.000 0.247 193 D C 1.127 177.448 176.300 0.035 0.000 1.027 193 D CA -0.705 53.346 54.000 0.085 0.000 0.861 193 D CB 1.386 42.285 40.800 0.164 0.000 1.202 193 D HN 0.526 nan 8.370 nan 0.000 0.453 194 K N 2.014 122.417 120.400 0.004 0.000 2.515 194 K HA -0.051 4.269 4.320 -0.000 0.000 0.196 194 K C 0.287 176.896 176.600 0.015 0.000 1.038 194 K CA 0.923 57.210 56.287 -0.000 0.000 0.967 194 K CB 0.100 32.589 32.500 -0.017 0.000 0.780 194 K HN 0.229 nan 8.250 nan 0.000 0.483 195 N N 0.525 119.244 118.700 0.031 0.000 2.742 195 N HA -0.056 4.684 4.740 -0.000 0.000 0.233 195 N C 1.425 176.956 175.510 0.035 0.000 1.033 195 N CA 1.617 54.685 53.050 0.031 0.000 0.993 195 N CB 0.027 38.536 38.487 0.036 0.000 1.544 195 N HN 0.352 nan 8.380 nan 0.000 0.459 196 T N -1.306 113.276 114.554 0.048 0.000 3.148 196 T HA 0.370 4.720 4.350 -0.000 0.000 0.253 196 T C 1.185 175.913 174.700 0.048 0.000 1.134 196 T CA 0.541 62.669 62.100 0.047 0.000 1.051 196 T CB -0.022 68.878 68.868 0.053 0.000 0.959 196 T HN 0.419 nan 8.240 nan 0.000 0.525 197 G N 1.626 110.455 108.800 0.048 0.000 2.528 197 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.262 197 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.262 197 G C -0.470 174.468 174.900 0.064 0.000 1.200 197 G CA -0.155 44.972 45.100 0.045 0.000 0.951 197 G HN 0.810 nan 8.290 nan 0.000 0.566 198 L N 1.079 122.341 121.223 0.065 0.000 2.264 198 L HA 0.657 4.997 4.340 -0.000 0.000 0.289 198 L C 0.014 176.948 176.870 0.107 0.000 1.044 198 L CA -0.296 54.600 54.840 0.093 0.000 0.807 198 L CB 1.245 43.358 42.059 0.089 0.000 1.192 198 L HN 0.649 nan 8.230 nan 0.000 0.425 199 T N 5.430 120.057 114.554 0.123 0.000 2.786 199 T HA 0.360 4.710 4.350 -0.000 0.000 0.283 199 T C -1.001 173.795 174.700 0.159 0.000 0.992 199 T CA -0.080 62.089 62.100 0.114 0.000 0.954 199 T CB 0.638 69.547 68.868 0.070 0.000 0.934 199 T HN 0.340 nan 8.240 nan 0.000 0.440 200 F N 4.205 124.163 119.950 0.014 0.000 2.403 200 F HA 0.446 4.973 4.527 -0.000 0.000 0.355 200 F C -0.045 175.751 175.800 -0.007 0.000 1.119 200 F CA -0.941 57.065 58.000 0.011 0.000 1.007 200 F CB 0.794 39.801 39.000 0.011 0.000 1.194 200 F HN 0.282 nan 8.300 nan 0.000 0.443 201 K N 6.577 126.784 120.400 -0.321 0.000 2.253 201 K HA 0.353 4.673 4.320 -0.000 0.000 0.277 201 K C -0.536 175.867 176.600 -0.327 0.000 1.053 201 K CA -0.710 55.438 56.287 -0.230 0.000 0.892 201 K CB 1.726 34.104 32.500 -0.203 0.000 1.102 201 K HN 0.568 nan 8.250 nan 0.000 0.469 202 K N 1.418 121.740 120.400 -0.130 0.000 2.139 202 K HA 0.208 4.528 4.320 -0.000 0.000 0.243 202 K C -0.193 176.324 176.600 -0.139 0.000 0.983 202 K CA -0.749 55.486 56.287 -0.087 0.000 0.890 202 K CB 0.900 33.456 32.500 0.094 0.000 1.090 202 K HN 0.552 nan 8.250 nan 0.000 0.445 203 N N 0.230 118.847 118.700 -0.138 0.000 2.727 203 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 203 N C -1.259 174.107 175.510 -0.239 0.000 1.048 203 N CA 0.053 53.014 53.050 -0.148 0.000 0.714 203 N CB -0.929 37.511 38.487 -0.079 0.000 0.959 203 N HN 0.192 nan 8.380 nan 0.000 0.544 204 L N 0.545 121.496 121.223 -0.453 0.000 2.418 204 L HA 0.386 4.726 4.340 -0.000 0.000 0.265 204 L C 0.638 177.216 176.870 -0.487 0.000 1.143 204 L CA 0.521 54.982 54.840 -0.633 0.000 0.809 204 L CB 0.947 42.248 42.059 -1.263 0.000 1.124 204 L HN 0.190 nan 8.230 nan 0.000 0.456 205 Q N 0.537 120.211 119.800 -0.211 0.000 2.359 205 Q HA 0.429 4.769 4.340 -0.000 0.000 0.274 205 Q C -1.366 174.731 176.000 0.161 0.000 1.074 205 Q CA -0.883 54.923 55.803 0.004 0.000 0.810 205 Q CB 2.805 31.526 28.738 -0.028 0.000 1.342 205 Q HN 0.300 nan 8.270 nan 0.000 0.427 206 V N 3.642 123.660 119.914 0.173 0.000 2.529 206 V HA 0.047 4.167 4.120 -0.000 0.000 0.292 206 V C 0.274 176.415 176.094 0.079 0.000 1.028 206 V CA 0.615 62.981 62.300 0.109 0.000 1.074 206 V CB 0.470 32.264 31.823 -0.048 0.000 0.958 206 V HN 0.635 nan 8.190 nan 0.000 0.481 207 E N 3.383 123.635 120.200 0.087 0.000 2.404 207 E HA 0.438 4.788 4.350 -0.000 0.000 0.264 207 E C -0.197 176.463 176.600 0.099 0.000 0.946 207 E CA -1.044 55.410 56.400 0.089 0.000 0.806 207 E CB 0.958 30.699 29.700 0.068 0.000 1.334 207 E HN 0.599 nan 8.360 nan 0.000 0.429 208 N N 0.127 118.893 118.700 0.111 0.000 2.756 208 N HA -0.169 4.571 4.740 -0.000 0.000 0.248 208 N C -0.641 174.968 175.510 0.164 0.000 1.062 208 N CA 0.797 53.918 53.050 0.118 0.000 0.696 208 N CB -1.308 37.230 38.487 0.086 0.000 0.946 208 N HN 0.450 nan 8.380 nan 0.000 0.548 209 M N 0.311 120.053 119.600 0.237 0.000 2.314 209 M HA 0.207 4.687 4.480 -0.000 0.000 0.342 209 M C 0.729 177.224 176.300 0.326 0.000 1.171 209 M CA 0.003 55.516 55.300 0.355 0.000 1.098 209 M CB 1.315 34.253 32.600 0.563 0.000 1.559 209 M HN -0.150 nan 8.290 nan 0.000 0.459 210 K N 1.941 122.480 120.400 0.232 0.000 2.292 210 K HA 0.197 4.517 4.320 -0.000 0.000 0.270 210 K C -0.804 175.780 176.600 -0.027 0.000 1.062 210 K CA 0.061 56.442 56.287 0.157 0.000 0.916 210 K CB 1.094 33.676 32.500 0.136 0.000 1.166 210 K HN 0.737 nan 8.250 nan 0.000 0.458 211 W N 0.523 121.862 121.300 0.065 0.000 2.413 211 W HA 0.043 4.703 4.660 -0.000 0.000 0.288 211 W C 1.282 177.581 176.519 -0.366 0.000 0.958 211 W CA -0.260 56.948 57.345 -0.229 0.000 1.333 211 W CB 0.530 29.924 29.460 -0.109 0.000 1.002 211 W HN 0.658 nan 8.180 nan 0.000 0.562 212 D N 1.104 121.548 120.400 0.073 0.000 2.133 212 D HA -0.261 4.379 4.640 -0.000 0.000 0.195 212 D C 1.984 178.265 176.300 -0.032 0.000 0.997 212 D CA 2.154 56.180 54.000 0.043 0.000 0.840 212 D CB -0.204 40.661 40.800 0.109 0.000 0.947 212 D HN 0.157 nan 8.370 nan 0.000 0.452 213 F N -0.217 119.758 119.950 0.042 0.000 2.287 213 F HA 0.002 4.529 4.527 -0.000 0.000 0.301 213 F C 1.995 177.813 175.800 0.030 0.000 1.069 213 F CA 0.698 58.707 58.000 0.015 0.000 1.372 213 F CB -1.160 37.824 39.000 -0.026 0.000 1.056 213 F HN -0.021 nan 8.300 nan 0.000 0.523 214 A N 2.024 124.499 122.820 -0.575 0.000 2.070 214 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 214 A C 2.400 179.932 177.584 -0.088 0.000 1.159 214 A CA 1.659 53.514 52.037 -0.304 0.000 0.656 214 A CB -0.848 17.994 19.000 -0.264 0.000 0.800 214 A HN 0.684 nan 8.150 nan 0.000 0.453 215 K N -0.583 119.784 120.400 -0.055 0.000 2.209 215 K HA -0.140 4.180 4.320 -0.000 0.000 0.204 215 K C 0.223 176.828 176.600 0.008 0.000 1.048 215 K CA 1.553 57.832 56.287 -0.014 0.000 0.940 215 K CB -0.264 32.236 32.500 -0.001 0.000 0.729 215 K HN 0.281 nan 8.250 nan 0.000 0.451 216 D N 0.814 121.232 120.400 0.029 0.000 2.340 216 D HA 0.141 4.781 4.640 -0.000 0.000 0.220 216 D C 0.298 176.623 176.300 0.041 0.000 1.039 216 D CA 0.290 54.314 54.000 0.040 0.000 0.866 216 D CB 0.247 41.084 40.800 0.062 0.000 0.913 216 D HN 0.272 nan 8.370 nan 0.000 0.523 217 I N 2.371 122.965 120.570 0.040 0.000 2.336 217 I HA 0.153 4.323 4.170 -0.000 0.000 0.292 217 I C 0.180 176.311 176.117 0.023 0.000 0.991 217 I CA -0.504 60.822 61.300 0.044 0.000 1.227 217 I CB 0.922 38.962 38.000 0.067 0.000 1.366 217 I HN -0.265 nan 8.210 nan 0.000 0.466 218 K N 5.204 125.610 120.400 0.011 0.000 2.501 218 K HA 0.746 5.066 4.320 -0.000 0.000 0.252 218 K C -0.115 176.461 176.600 -0.039 0.000 0.934 218 K CA -0.496 55.784 56.287 -0.010 0.000 0.797 218 K CB 2.138 34.626 32.500 -0.020 0.000 1.270 218 K HN 0.734 nan 8.250 nan 0.000 0.431 219 G N 2.268 111.032 108.800 -0.061 0.000 2.645 219 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.246 219 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.246 219 G C -0.337 174.519 174.900 -0.072 0.000 1.322 219 G CA 0.495 45.483 45.100 -0.187 0.000 0.898 219 G HN 1.094 nan 8.290 nan 0.000 0.573 220 Y N -1.913 118.393 120.300 0.010 0.000 2.768 220 Y HA 0.621 5.171 4.550 -0.000 0.000 0.249 220 Y C 1.247 177.153 175.900 0.009 0.000 1.146 220 Y CA 0.170 58.276 58.100 0.011 0.000 1.171 220 Y CB -0.052 38.414 38.460 0.010 0.000 1.249 220 Y HN 1.755 nan 8.280 nan 0.000 0.567 221 G N 0.661 109.435 108.800 -0.044 0.000 4.314 221 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.131 221 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.131 221 G C 0.944 175.809 174.900 -0.059 0.000 1.870 221 G CA 0.305 45.404 45.100 -0.002 0.000 0.933 221 G HN 0.365 nan 8.290 nan 0.000 0.294 222 T N -0.766 113.719 114.554 -0.116 0.000 3.014 222 T HA 0.320 4.670 4.350 -0.000 0.000 0.250 222 T C 1.028 175.660 174.700 -0.113 0.000 1.060 222 T CA 0.923 62.968 62.100 -0.090 0.000 1.040 222 T CB 0.382 69.212 68.868 -0.063 0.000 0.971 222 T HN 0.417 nan 8.240 nan 0.000 0.497 223 Q N 1.377 121.066 119.800 -0.186 0.000 2.286 223 Q HA 0.096 4.436 4.340 -0.000 0.000 0.290 223 Q C 0.651 176.595 176.000 -0.094 0.000 1.049 223 Q CA 0.434 56.144 55.803 -0.154 0.000 0.923 223 Q CB 0.587 29.198 28.738 -0.211 0.000 1.183 223 Q HN 0.377 nan 8.270 nan 0.000 0.383 224 K N 3.625 123.986 120.400 -0.065 0.000 2.348 224 K HA 0.179 4.499 4.320 -0.000 0.000 0.194 224 K C 0.605 177.185 176.600 -0.033 0.000 1.052 224 K CA 0.259 56.521 56.287 -0.042 0.000 1.004 224 K CB 0.358 32.839 32.500 -0.032 0.000 0.873 224 K HN 0.639 nan 8.250 nan 0.000 0.523 225 I N 0.000 120.548 120.570 -0.037 0.000 2.984 225 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 225 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 225 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 225 I HN 0.000 nan 8.210 nan 0.000 0.494