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 1p1n_1_A DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTTDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.610 176.600 0.017 0.000 0.988 4 K CA 0.000 56.292 56.287 0.009 0.000 0.838 4 K CB 0.000 nan 32.500 nan 0.000 1.064 5 T N 1.960 116.529 114.554 0.024 0.000 2.853 5 T HA 0.362 4.696 4.350 -0.026 0.000 0.298 5 T C 0.404 175.115 174.700 0.018 0.000 0.978 5 T CA -0.197 61.931 62.100 0.047 0.000 1.152 5 T CB 0.439 69.329 68.868 0.036 0.000 0.914 5 T HN 0.550 nan 8.240 nan 0.000 0.539 6 V N 5.211 125.138 119.914 0.022 0.000 2.508 6 V HA 0.085 4.189 4.120 -0.026 0.000 0.281 6 V C 0.509 176.609 176.094 0.011 0.000 1.041 6 V CA -0.442 61.807 62.300 -0.086 0.000 1.016 6 V CB 0.950 32.540 31.823 -0.388 0.000 0.984 6 V HN 0.653 nan 8.190 nan 0.000 0.478 7 V N 6.858 126.756 119.914 -0.028 0.000 2.389 7 V HA 0.190 4.295 4.120 -0.026 0.000 0.264 7 V C 0.175 176.264 176.094 -0.008 0.000 1.049 7 V CA -0.235 62.065 62.300 -0.000 0.000 0.932 7 V CB 1.216 33.028 31.823 -0.018 0.000 1.011 7 V HN 0.612 nan 8.190 nan 0.000 0.475 8 V N 4.481 124.419 119.914 0.041 0.000 2.407 8 V HA 0.363 4.468 4.120 -0.026 0.000 0.278 8 V C 0.480 176.559 176.094 -0.025 0.000 1.037 8 V CA -0.178 62.133 62.300 0.018 0.000 0.900 8 V CB 1.734 33.610 31.823 0.088 0.000 0.983 8 V HN 0.889 nan 8.190 nan 0.000 0.459 9 T N 3.736 118.256 114.554 -0.056 0.000 2.829 9 T HA 0.623 4.957 4.350 -0.026 0.000 0.282 9 T C -0.251 174.383 174.700 -0.110 0.000 0.990 9 T CA 0.016 62.067 62.100 -0.082 0.000 1.028 9 T CB 1.381 70.203 68.868 -0.076 0.000 0.951 9 T HN 0.931 nan 8.240 nan 0.000 0.460 10 T N 3.500 117.962 114.554 -0.154 0.000 2.647 10 T HA 0.731 5.066 4.350 -0.026 0.000 0.295 10 T C -1.665 172.899 174.700 -0.227 0.000 1.126 10 T CA -0.669 61.320 62.100 -0.184 0.000 1.040 10 T CB 1.175 69.930 68.868 -0.187 0.000 1.472 10 T HN 0.687 nan 8.240 nan 0.000 0.500 11 I N 1.095 121.516 120.570 -0.248 0.000 2.802 11 I HA 0.517 4.671 4.170 -0.026 0.000 0.298 11 I C -1.260 174.752 176.117 -0.174 0.000 1.176 11 I CA -1.294 59.850 61.300 -0.261 0.000 1.025 11 I CB 1.854 39.573 38.000 -0.468 0.000 1.243 11 I HN 0.577 nan 8.210 nan 0.000 0.424 12 L N 5.704 126.855 121.223 -0.119 0.000 2.433 12 L HA 0.328 4.652 4.340 -0.026 0.000 0.284 12 L C -0.616 176.251 176.870 -0.005 0.000 1.120 12 L CA 0.321 55.129 54.840 -0.054 0.000 0.879 12 L CB -0.061 41.982 42.059 -0.027 0.000 1.232 12 L HN 0.470 nan 8.230 nan 0.000 0.454 13 E N 2.205 122.421 120.200 0.026 0.000 2.294 13 E HA 0.288 4.622 4.350 -0.026 0.000 0.272 13 E C -1.156 175.502 176.600 0.097 0.000 0.896 13 E CA -0.369 56.098 56.400 0.112 0.000 0.802 13 E CB 1.526 31.328 29.700 0.170 0.000 1.267 13 E HN 0.377 nan 8.360 nan 0.000 0.406 14 S N 5.732 121.418 115.700 -0.023 0.000 2.565 14 S HA 0.293 4.747 4.470 -0.026 0.000 0.276 14 S C -1.914 172.171 174.600 -0.857 0.000 1.326 14 S CA -0.858 57.148 58.200 -0.323 0.000 1.045 14 S CB 1.028 64.137 63.200 -0.152 0.000 0.918 14 S HN 0.522 nan 8.310 nan 0.000 0.505 15 P HA 0.219 nan 4.420 nan 0.000 0.262 15 P C -0.187 176.598 177.300 -0.859 0.000 1.651 15 P CA -0.135 62.327 63.100 -1.063 0.000 1.119 15 P CB -0.056 30.937 31.700 -1.178 0.000 1.552 16 Y N 0.013 120.061 120.300 -0.419 0.000 2.153 16 Y HA 0.014 4.547 4.550 -0.029 0.000 0.289 16 Y C 1.415 177.145 175.900 -0.283 0.000 1.127 16 Y CA 0.973 58.931 58.100 -0.237 0.000 1.131 16 Y CB -0.277 38.118 38.460 -0.108 0.000 0.995 16 Y HN -0.240 nan 8.280 nan 0.000 0.505 17 V N 1.225 121.096 119.914 -0.073 0.000 2.612 17 V HA 0.377 4.481 4.120 -0.026 0.000 0.301 17 V C -0.666 175.382 176.094 -0.078 0.000 1.059 17 V CA -0.943 61.290 62.300 -0.111 0.000 0.886 17 V CB 1.741 33.495 31.823 -0.114 0.000 1.007 17 V HN 0.107 nan 8.190 nan 0.000 0.426 18 M N 4.637 124.208 119.600 -0.048 0.000 2.550 18 M HA 0.642 5.106 4.480 -0.026 0.000 0.292 18 M C -0.969 175.382 176.300 0.085 0.000 1.221 18 M CA -0.760 54.544 55.300 0.007 0.000 0.873 18 M CB 2.475 35.064 32.600 -0.018 0.000 1.727 18 M HN 0.344 nan 8.290 nan 0.000 0.459 19 M N 1.979 121.610 119.600 0.051 0.000 2.200 19 M HA 0.303 4.768 4.480 -0.026 0.000 0.355 19 M C -0.209 176.128 176.300 0.063 0.000 1.283 19 M CA 0.133 55.421 55.300 -0.019 0.000 1.124 19 M CB 0.059 32.496 32.600 -0.271 0.000 1.625 19 M HN 0.529 nan 8.290 nan 0.000 0.463 20 K N 2.064 122.512 120.400 0.079 0.000 2.355 20 K HA 0.118 4.423 4.320 -0.026 0.000 0.270 20 K C 1.407 178.110 176.600 0.172 0.000 1.003 20 K CA 0.203 56.559 56.287 0.115 0.000 0.957 20 K CB 0.427 32.975 32.500 0.081 0.000 0.939 20 K HN 0.706 nan 8.250 nan 0.000 0.482 21 K N 2.314 122.788 120.400 0.122 0.000 2.127 21 K HA -0.181 4.124 4.320 -0.026 0.000 0.208 21 K C 1.085 177.703 176.600 0.029 0.000 1.047 21 K CA 2.241 58.587 56.287 0.098 0.000 0.927 21 K CB -0.908 31.628 32.500 0.061 0.000 0.716 21 K HN 0.864 nan 8.250 nan 0.000 0.450 22 N N 0.483 119.185 118.700 0.002 0.000 2.376 22 N HA 0.005 4.729 4.740 -0.026 0.000 0.249 22 N C 0.947 176.391 175.510 -0.110 0.000 1.140 22 N CA 0.530 53.533 53.050 -0.077 0.000 0.870 22 N CB -0.506 37.957 38.487 -0.040 0.000 1.124 22 N HN 0.779 nan 8.380 nan 0.000 0.505 23 H N -1.061 117.979 119.070 -0.050 0.000 2.422 23 H HA -0.042 4.498 4.556 -0.026 0.000 0.298 23 H C 1.858 177.136 175.328 -0.083 0.000 1.098 23 H CA 2.026 58.017 56.048 -0.095 0.000 1.315 23 H CB -0.617 29.069 29.762 -0.126 0.000 1.382 23 H HN 0.360 nan 8.280 nan 0.000 0.523 24 E N 2.168 122.034 120.200 -0.556 0.000 2.265 24 E HA -0.051 4.283 4.350 -0.026 0.000 0.196 24 E C 1.953 178.475 176.600 -0.130 0.000 0.996 24 E CA 1.620 57.851 56.400 -0.282 0.000 0.832 24 E CB -0.679 28.825 29.700 -0.326 0.000 0.756 24 E HN 0.819 nan 8.360 nan 0.000 0.491 25 M N -0.653 118.874 119.600 -0.121 0.000 2.428 25 M HA 0.333 4.797 4.480 -0.026 0.000 0.239 25 M C 0.311 176.581 176.300 -0.049 0.000 1.121 25 M CA 0.164 55.421 55.300 -0.071 0.000 1.019 25 M CB 0.132 32.693 32.600 -0.064 0.000 1.485 25 M HN 0.124 nan 8.290 nan 0.000 0.484 26 L N -0.109 121.084 121.223 -0.049 0.000 2.298 26 L HA 0.587 4.911 4.340 -0.026 0.000 0.268 26 L C -0.279 176.563 176.870 -0.047 0.000 1.010 26 L CA -0.864 53.950 54.840 -0.044 0.000 0.812 26 L CB 1.545 43.575 42.059 -0.049 0.000 1.331 26 L HN 0.033 nan 8.230 nan 0.000 0.450 27 E N -0.888 119.283 120.200 -0.048 0.000 2.393 27 E HA 0.567 4.901 4.350 -0.026 0.000 0.273 27 E C -0.337 176.237 176.600 -0.044 0.000 0.918 27 E CA -0.354 56.021 56.400 -0.042 0.000 0.773 27 E CB 2.301 31.986 29.700 -0.025 0.000 1.275 27 E HN 0.800 nan 8.360 nan 0.000 0.451 28 G N 1.762 110.548 108.800 -0.025 0.000 2.575 28 G HA2 -0.344 3.600 3.960 -0.026 0.000 0.267 28 G HA3 -0.344 3.600 3.960 -0.026 0.000 0.267 28 G C 0.452 175.367 174.900 0.026 0.000 1.264 28 G CA 0.310 45.410 45.100 -0.001 0.000 0.935 28 G HN 0.612 nan 8.290 nan 0.000 0.568 29 N N 1.309 120.032 118.700 0.037 0.000 2.364 29 N HA 0.018 4.742 4.740 -0.026 0.000 0.183 29 N C 2.311 177.878 175.510 0.095 0.000 1.022 29 N CA 2.162 55.288 53.050 0.128 0.000 0.883 29 N CB -0.619 37.872 38.487 0.007 0.000 0.965 29 N HN 1.049 nan 8.380 nan 0.000 0.438 30 E N 1.396 121.599 120.200 0.004 0.000 2.409 30 E HA -0.091 4.244 4.350 -0.026 0.000 0.198 30 E C 1.891 178.445 176.600 -0.077 0.000 1.024 30 E CA 0.717 57.112 56.400 -0.008 0.000 0.861 30 E CB -0.704 28.988 29.700 -0.014 0.000 0.788 30 E HN 0.493 nan 8.360 nan 0.000 0.521 31 R N -1.298 119.055 120.500 -0.245 0.000 2.189 31 R HA 0.093 4.417 4.340 -0.026 0.000 0.218 31 R C -0.040 175.960 176.300 -0.500 0.000 1.074 31 R CA 0.546 56.387 56.100 -0.432 0.000 0.991 31 R CB -0.061 29.798 30.300 -0.735 0.000 0.883 31 R HN 0.514 nan 8.270 nan 0.000 0.457 32 Y N 0.561 120.878 120.300 0.027 0.000 2.496 32 Y HA 0.325 4.859 4.550 -0.026 0.000 0.331 32 Y C 0.173 176.084 175.900 0.018 0.000 1.140 32 Y CA -1.435 56.667 58.100 0.005 0.000 1.166 32 Y CB 1.190 39.641 38.460 -0.015 0.000 1.249 32 Y HN -0.008 nan 8.280 nan 0.000 0.479 33 E N -0.136 120.150 120.200 0.144 0.000 2.413 33 E HA 0.808 5.142 4.350 -0.026 0.000 0.277 33 E C -0.764 175.671 176.600 -0.275 0.000 0.958 33 E CA -1.209 55.227 56.400 0.061 0.000 0.779 33 E CB 2.538 32.359 29.700 0.203 0.000 1.278 33 E HN 0.937 nan 8.360 nan 0.000 0.456 34 G N 0.112 108.439 108.800 -0.788 0.000 2.351 34 G HA2 -0.125 3.819 3.960 -0.026 0.000 0.353 34 G HA3 -0.125 3.819 3.960 -0.026 0.000 0.353 34 G C -0.622 173.437 174.900 -1.401 0.000 1.358 34 G CA -0.318 43.794 45.100 -1.647 0.000 0.995 34 G HN 0.615 nan 8.290 nan 0.000 0.611 35 Y N -0.019 119.386 120.300 -1.492 0.000 2.128 35 Y HA -0.129 4.406 4.550 -0.024 0.000 0.284 35 Y C 2.981 178.765 175.900 -0.194 0.000 1.154 35 Y CA 3.101 60.858 58.100 -0.572 0.000 1.149 35 Y CB -0.466 37.942 38.460 -0.086 0.000 0.976 35 Y HN 0.563 nan 8.280 nan 0.000 0.505 36 C N -0.989 118.387 119.300 0.126 0.000 2.448 36 C HA -0.063 4.381 4.460 -0.026 0.000 0.280 36 C C 2.773 177.711 174.990 -0.088 0.000 1.398 36 C CA 0.778 59.822 59.018 0.043 0.000 1.774 36 C CB -1.169 26.620 27.740 0.081 0.000 1.888 36 C HN 0.500 nan 8.230 nan 0.000 0.519 37 V N 1.200 121.052 119.914 -0.104 0.000 2.358 37 V HA -0.175 3.929 4.120 -0.026 0.000 0.246 37 V C 2.110 178.200 176.094 -0.006 0.000 1.047 37 V CA 2.145 64.428 62.300 -0.028 0.000 1.035 37 V CB -0.612 31.214 31.823 0.004 0.000 0.658 37 V HN 0.439 nan 8.190 nan 0.000 0.452 38 D N -0.074 120.307 120.400 -0.031 0.000 2.117 38 D HA -0.129 4.495 4.640 -0.026 0.000 0.198 38 D C 1.947 178.185 176.300 -0.103 0.000 0.982 38 D CA 1.017 55.019 54.000 0.003 0.000 0.828 38 D CB -0.324 40.534 40.800 0.096 0.000 0.967 38 D HN 0.316 nan 8.370 nan 0.000 0.464 39 L N 1.000 122.088 121.223 -0.225 0.000 2.046 39 L HA -0.084 4.240 4.340 -0.026 0.000 0.208 39 L C 2.095 178.838 176.870 -0.212 0.000 1.077 39 L CA 1.732 56.412 54.840 -0.266 0.000 0.747 39 L CB -0.830 41.003 42.059 -0.377 0.000 0.896 39 L HN -0.021 nan 8.230 nan 0.000 0.432 40 A N -0.487 122.211 122.820 -0.203 0.000 1.908 40 A HA -0.146 4.158 4.320 -0.026 0.000 0.218 40 A C 2.468 179.787 177.584 -0.441 0.000 1.181 40 A CA 1.969 53.827 52.037 -0.299 0.000 0.627 40 A CB -1.199 17.660 19.000 -0.234 0.000 0.818 40 A HN 0.588 nan 8.150 nan 0.000 0.445 41 A N -0.502 122.199 122.820 -0.198 0.000 1.877 41 A HA -0.166 4.138 4.320 -0.026 0.000 0.216 41 A C 1.981 179.493 177.584 -0.121 0.000 1.186 41 A CA 1.723 53.718 52.037 -0.070 0.000 0.620 41 A CB -0.453 18.595 19.000 0.080 0.000 0.822 41 A HN 0.475 nan 8.150 nan 0.000 0.443 42 E N -0.123 120.027 120.200 -0.083 0.000 2.077 42 E HA -0.143 4.191 4.350 -0.026 0.000 0.193 42 E C 2.078 178.689 176.600 0.018 0.000 0.989 42 E CA 0.929 57.339 56.400 0.017 0.000 0.800 42 E CB -0.355 29.351 29.700 0.010 0.000 0.746 42 E HN 0.554 nan 8.360 nan 0.000 0.452 43 I N 1.070 121.561 120.570 -0.133 0.000 2.179 43 I HA -0.207 3.947 4.170 -0.026 0.000 0.242 43 I C 2.447 178.344 176.117 -0.368 0.000 1.088 43 I CA 1.081 62.291 61.300 -0.149 0.000 1.357 43 I CB -1.438 36.491 38.000 -0.119 0.000 1.051 43 I HN -0.052 nan 8.210 nan 0.000 0.409 44 A N 1.068 123.473 122.820 -0.692 0.000 1.902 44 A HA -0.241 4.063 4.320 -0.026 0.000 0.217 44 A C 2.660 179.844 177.584 -0.666 0.000 1.181 44 A CA 2.747 54.000 52.037 -1.307 0.000 0.623 44 A CB -0.893 17.500 19.000 -1.013 0.000 0.818 44 A HN 0.431 nan 8.150 nan 0.000 0.443 45 K N -0.713 119.483 120.400 -0.341 0.000 2.002 45 K HA -0.197 4.107 4.320 -0.026 0.000 0.209 45 K C 1.916 178.352 176.600 -0.273 0.000 1.048 45 K CA 1.745 57.883 56.287 -0.250 0.000 0.930 45 K CB -1.351 31.021 32.500 -0.213 0.000 0.714 45 K HN 0.794 nan 8.250 nan 0.000 0.438 46 H N -1.198 117.773 119.070 -0.166 0.000 2.521 46 H HA 0.019 4.560 4.556 -0.025 0.000 0.286 46 H C 1.633 176.907 175.328 -0.089 0.000 1.034 46 H CA 1.339 57.325 56.048 -0.103 0.000 1.278 46 H CB -0.038 29.678 29.762 -0.077 0.000 1.386 46 H HN 0.526 nan 8.280 nan 0.000 0.567 47 C N -0.204 119.059 119.300 -0.062 0.000 2.906 47 C HA 0.281 4.725 4.460 -0.026 0.000 0.274 47 C C 1.587 176.590 174.990 0.023 0.000 1.257 47 C CA 0.416 59.443 59.018 0.014 0.000 1.695 47 C CB -0.387 27.435 27.740 0.136 0.000 1.958 47 C HN 0.755 nan 8.230 nan 0.000 0.619 48 G N 2.089 110.833 108.800 -0.093 0.000 2.295 48 G HA2 -0.242 3.702 3.960 -0.026 0.000 0.287 48 G HA3 -0.242 3.702 3.960 -0.026 0.000 0.287 48 G C -0.329 174.622 174.900 0.084 0.000 1.055 48 G CA 0.700 45.786 45.100 -0.024 0.000 0.922 48 G HN 0.778 nan 8.290 nan 0.000 0.503 49 F N -2.541 117.435 119.950 0.043 0.000 2.588 49 F HA 0.948 5.459 4.527 -0.027 0.000 0.314 49 F C -0.189 175.691 175.800 0.133 0.000 1.069 49 F CA -1.823 56.216 58.000 0.065 0.000 0.931 49 F CB 0.821 39.851 39.000 0.050 0.000 1.260 49 F HN 0.382 nan 8.300 nan 0.000 0.465 50 K N 1.362 122.027 120.400 0.441 0.000 2.118 50 K HA 0.727 5.032 4.320 -0.026 0.000 0.267 50 K C -1.680 175.218 176.600 0.496 0.000 0.991 50 K CA -0.081 56.407 56.287 0.335 0.000 0.916 50 K CB 0.689 33.280 32.500 0.152 0.000 1.041 50 K HN 1.072 nan 8.250 nan 0.000 0.455 51 Y N -2.712 117.715 120.300 0.211 0.000 2.615 51 Y HA 0.806 5.341 4.550 -0.026 0.000 0.341 51 Y C -0.344 175.618 175.900 0.102 0.000 1.089 51 Y CA -1.339 56.873 58.100 0.187 0.000 1.049 51 Y CB 0.938 39.586 38.460 0.313 0.000 1.296 51 Y HN 0.706 nan 8.280 nan 0.000 0.470 52 K N 2.357 122.807 120.400 0.084 0.000 2.507 52 K HA 0.691 4.996 4.320 -0.026 0.000 0.252 52 K C -1.606 175.054 176.600 0.100 0.000 0.943 52 K CA -0.689 55.599 56.287 0.000 0.000 0.808 52 K CB 1.020 33.525 32.500 0.009 0.000 1.142 52 K HN 0.879 nan 8.250 nan 0.000 0.426 53 L N 2.648 123.931 121.223 0.100 0.000 2.380 53 L HA 0.564 4.888 4.340 -0.026 0.000 0.273 53 L C 0.892 177.750 176.870 -0.020 0.000 1.138 53 L CA -0.408 54.464 54.840 0.053 0.000 0.832 53 L CB 1.541 43.608 42.059 0.013 0.000 1.124 53 L HN 0.962 nan 8.230 nan 0.000 0.454 54 T N 0.491 114.991 114.554 -0.090 0.000 2.909 54 T HA 0.576 4.910 4.350 -0.026 0.000 0.299 54 T C -0.535 174.070 174.700 -0.159 0.000 1.073 54 T CA -0.862 61.191 62.100 -0.080 0.000 0.999 54 T CB 1.872 70.722 68.868 -0.029 0.000 1.098 54 T HN 0.151 nan 8.240 nan 0.000 0.477 55 I N 2.944 123.435 120.570 -0.132 0.000 2.315 55 I HA 0.257 4.412 4.170 -0.026 0.000 0.291 55 I C 1.026 177.089 176.117 -0.090 0.000 1.006 55 I CA -1.120 60.094 61.300 -0.143 0.000 1.265 55 I CB 1.212 39.151 38.000 -0.102 0.000 1.387 55 I HN 0.726 nan 8.210 nan 0.000 0.475 56 V N 7.939 127.788 119.914 -0.108 0.000 2.678 56 V HA -0.049 4.055 4.120 -0.026 0.000 0.304 56 V C 1.683 177.748 176.094 -0.049 0.000 1.086 56 V CA 1.104 63.357 62.300 -0.079 0.000 1.246 56 V CB 0.774 32.532 31.823 -0.108 0.000 0.861 56 V HN 1.050 nan 8.190 nan 0.000 0.491 57 G N 5.260 114.046 108.800 -0.024 0.000 2.513 57 G HA2 -0.297 3.647 3.960 -0.026 0.000 0.219 57 G HA3 -0.297 3.647 3.960 -0.026 0.000 0.219 57 G C 0.925 175.821 174.900 -0.006 0.000 1.160 57 G CA 1.024 46.118 45.100 -0.010 0.000 0.767 57 G HN 1.053 nan 8.290 nan 0.000 0.571 58 D N -0.481 119.918 120.400 -0.002 0.000 2.340 58 D HA 0.222 4.846 4.640 -0.026 0.000 0.220 58 D C 1.682 177.981 176.300 -0.000 0.000 1.039 58 D CA 0.590 54.594 54.000 0.006 0.000 0.866 58 D CB -0.685 40.128 40.800 0.022 0.000 0.913 58 D HN 0.600 nan 8.370 nan 0.000 0.523 59 G N 0.336 109.120 108.800 -0.026 0.000 2.203 59 G HA2 -0.329 3.615 3.960 -0.026 0.000 0.263 59 G HA3 -0.329 3.615 3.960 -0.026 0.000 0.263 59 G C 0.053 174.928 174.900 -0.042 0.000 1.012 59 G CA 0.571 45.645 45.100 -0.043 0.000 0.749 59 G HN 0.507 nan 8.290 nan 0.000 0.512 60 K N -1.822 118.558 120.400 -0.035 0.000 2.295 60 K HA 0.617 4.921 4.320 -0.026 0.000 0.239 60 K C 0.577 177.149 176.600 -0.048 0.000 0.991 60 K CA -1.088 55.213 56.287 0.023 0.000 0.845 60 K CB 1.176 33.727 32.500 0.085 0.000 1.197 60 K HN -0.014 nan 8.250 nan 0.000 0.441 61 Y N 0.357 120.686 120.300 0.048 0.000 2.201 61 Y HA 0.102 4.637 4.550 -0.025 0.000 0.292 61 Y C 1.086 177.040 175.900 0.091 0.000 1.119 61 Y CA 1.107 59.237 58.100 0.049 0.000 1.127 61 Y CB 0.557 39.043 38.460 0.044 0.000 1.019 61 Y HN 0.799 nan 8.280 nan 0.000 0.514 62 G N -0.604 108.376 108.800 0.300 0.000 2.151 62 G HA2 0.478 4.422 3.960 -0.026 0.000 0.183 62 G HA3 0.478 4.422 3.960 -0.026 0.000 0.183 62 G C -1.655 173.490 174.900 0.409 0.000 1.472 62 G CA -0.430 44.868 45.100 0.331 0.000 1.060 62 G HN 0.429 nan 8.290 nan 0.000 0.641 63 A N 2.483 125.498 122.820 0.325 0.000 2.539 63 A HA 0.939 5.243 4.320 -0.026 0.000 0.296 63 A C -0.287 177.105 177.584 -0.319 0.000 1.073 63 A CA -0.852 51.230 52.037 0.074 0.000 0.700 63 A CB 1.824 20.841 19.000 0.029 0.000 1.296 63 A HN 0.934 nan 8.150 nan 0.000 0.405 64 R N 1.368 121.329 120.500 -0.898 0.000 2.265 64 R HA 0.256 4.580 4.340 -0.026 0.000 0.319 64 R C -1.032 174.976 176.300 -0.486 0.000 1.006 64 R CA -0.476 54.957 56.100 -1.112 0.000 0.880 64 R CB 0.792 30.072 30.300 -1.699 0.000 1.077 64 R HN 0.873 nan 8.270 nan 0.000 0.454 65 D N 3.000 123.210 120.400 -0.317 0.000 2.350 65 D HA 0.108 4.732 4.640 -0.026 0.000 0.249 65 D C -0.780 175.427 176.300 -0.155 0.000 1.119 65 D CA 0.024 53.920 54.000 -0.174 0.000 0.886 65 D CB 1.287 42.025 40.800 -0.104 0.000 1.195 65 D HN 0.611 nan 8.370 nan 0.000 0.437 66 A N 2.735 125.488 122.820 -0.112 0.000 2.371 66 A HA 0.511 4.815 4.320 -0.026 0.000 0.257 66 A C 1.061 178.609 177.584 -0.060 0.000 1.089 66 A CA 0.976 52.963 52.037 -0.083 0.000 0.794 66 A CB 0.288 nan 19.000 nan 0.000 1.029 66 A HN 0.944 nan 8.150 nan 0.000 0.488 67 D N -0.421 119.951 120.400 -0.047 0.000 3.328 67 D HA -0.298 4.326 4.640 -0.026 0.000 0.215 67 D C 1.591 177.872 176.300 -0.032 0.000 1.170 67 D CA 2.533 56.513 54.000 -0.033 0.000 2.173 67 D CB -2.366 nan 40.800 nan 0.000 1.262 67 D HN 1.904 nan 8.370 nan 0.000 0.512 68 T N -3.132 111.397 114.554 -0.041 0.000 2.978 68 T HA 0.371 4.705 4.350 -0.026 0.000 0.262 68 T C 2.301 176.983 174.700 -0.030 0.000 1.063 68 T CA 3.603 65.683 62.100 -0.033 0.000 1.140 68 T CB 0.231 69.078 68.868 -0.035 0.000 0.886 68 T HN 2.402 nan 8.240 nan 0.000 0.470 69 K N 0.333 120.694 120.400 -0.065 0.000 3.407 69 K HA -0.138 4.166 4.320 -0.026 0.000 0.312 69 K C 0.283 176.852 176.600 -0.053 0.000 1.302 69 K CA 1.406 57.645 56.287 -0.081 0.000 0.931 69 K CB -2.925 29.567 32.500 -0.014 0.000 1.257 69 K HN 0.786 nan 8.250 nan 0.000 0.454 70 I N -0.155 120.396 120.570 -0.031 0.000 2.428 70 I HA 0.452 4.606 4.170 -0.026 0.000 0.289 70 I C 0.744 176.904 176.117 0.072 0.000 1.019 70 I CA -0.916 60.446 61.300 0.103 0.000 1.351 70 I CB 1.006 39.029 38.000 0.039 0.000 1.412 70 I HN 0.360 nan 8.210 nan 0.000 0.513 71 W N 6.252 127.725 121.300 0.288 0.000 2.316 71 W HA 0.194 4.837 4.660 -0.028 0.000 0.311 71 W C 0.458 177.104 176.519 0.211 0.000 1.217 71 W CA -0.148 57.309 57.345 0.185 0.000 1.199 71 W CB 0.572 30.068 29.460 0.060 0.000 1.202 71 W HN 0.512 nan 8.180 nan 0.000 0.528 72 N N 1.726 120.624 118.700 0.330 0.000 2.671 72 N HA 0.778 5.503 4.740 -0.026 0.000 0.303 72 N C 0.612 176.253 175.510 0.219 0.000 1.277 72 N CA 0.088 53.273 53.050 0.225 0.000 0.933 72 N CB 0.050 38.612 38.487 0.124 0.000 1.190 72 N HN 0.691 nan 8.380 nan 0.000 0.600 73 G N -0.741 108.140 108.800 0.135 0.000 2.601 73 G HA2 -0.315 3.629 3.960 -0.026 0.000 0.261 73 G HA3 -0.315 3.629 3.960 -0.026 0.000 0.261 73 G C 0.676 175.609 174.900 0.054 0.000 1.289 73 G CA 0.553 45.703 45.100 0.084 0.000 0.920 73 G HN 0.675 nan 8.290 nan 0.000 0.571 74 M N -0.688 118.910 119.600 -0.002 0.000 2.159 74 M HA -0.103 4.361 4.480 -0.026 0.000 0.263 74 M C 2.808 179.085 176.300 -0.038 0.000 1.063 74 M CA 2.042 57.318 55.300 -0.039 0.000 1.110 74 M CB -0.580 31.972 32.600 -0.081 0.000 1.374 74 M HN 0.374 nan 8.290 nan 0.000 0.411 75 V N 0.352 120.262 119.914 -0.007 0.000 2.287 75 V HA -0.215 3.889 4.120 -0.026 0.000 0.248 75 V C 2.591 178.599 176.094 -0.144 0.000 1.053 75 V CA 2.247 64.476 62.300 -0.118 0.000 1.027 75 V CB -1.638 30.134 31.823 -0.085 0.000 0.646 75 V HN 0.636 nan 8.190 nan 0.000 0.447 76 G N -0.651 108.186 108.800 0.061 0.000 2.418 76 G HA2 -0.231 3.713 3.960 -0.026 0.000 0.217 76 G HA3 -0.231 3.713 3.960 -0.026 0.000 0.217 76 G C 1.448 176.396 174.900 0.079 0.000 1.158 76 G CA 0.827 46.009 45.100 0.138 0.000 0.771 76 G HN 0.579 nan 8.290 nan 0.000 0.545 77 E N 0.023 120.257 120.200 0.057 0.000 2.153 77 E HA -0.052 4.283 4.350 -0.026 0.000 0.194 77 E C 2.549 179.123 176.600 -0.044 0.000 0.988 77 E CA 0.513 56.936 56.400 0.037 0.000 0.811 77 E CB -0.149 29.554 29.700 0.006 0.000 0.746 77 E HN 0.425 nan 8.360 nan 0.000 0.466 78 L N 0.319 121.466 121.223 -0.125 0.000 2.072 78 L HA -0.126 4.198 4.340 -0.026 0.000 0.205 78 L C 2.503 179.225 176.870 -0.246 0.000 1.079 78 L CA 0.539 55.272 54.840 -0.179 0.000 0.752 78 L CB -0.393 41.530 42.059 -0.227 0.000 0.906 78 L HN 0.013 nan 8.230 nan 0.000 0.436 79 V N -0.872 118.810 119.914 -0.386 0.000 2.332 79 V HA -0.298 3.807 4.120 -0.026 0.000 0.248 79 V C 1.819 177.588 176.094 -0.542 0.000 1.055 79 V CA 1.809 63.762 62.300 -0.579 0.000 1.038 79 V CB -0.626 30.649 31.823 -0.913 0.000 0.651 79 V HN 0.371 nan 8.190 nan 0.000 0.450 80 Y N 0.117 120.390 120.300 -0.045 0.000 2.468 80 Y HA 0.468 5.003 4.550 -0.026 0.000 0.268 80 Y C 1.824 177.706 175.900 -0.029 0.000 1.177 80 Y CA 0.003 58.091 58.100 -0.020 0.000 1.265 80 Y CB -0.237 38.227 38.460 0.007 0.000 1.103 80 Y HN 0.304 nan 8.280 nan 0.000 0.522 81 G N -0.298 108.513 108.800 0.019 0.000 2.143 81 G HA2 -0.399 3.545 3.960 -0.026 0.000 0.248 81 G HA3 -0.399 3.545 3.960 -0.026 0.000 0.248 81 G C 1.258 176.165 174.900 0.011 0.000 0.991 81 G CA 0.690 45.791 45.100 0.000 0.000 0.689 81 G HN 0.502 nan 8.290 nan 0.000 0.522 82 K N -1.419 118.999 120.400 0.028 0.000 2.296 82 K HA 0.776 5.080 4.320 -0.026 0.000 0.200 82 K C 1.245 177.840 176.600 -0.008 0.000 1.048 82 K CA 2.142 58.442 56.287 0.021 0.000 0.966 82 K CB 0.192 32.718 32.500 0.043 0.000 0.754 82 K HN 2.212 nan 8.250 nan 0.000 0.466 83 A N -0.051 122.751 122.820 -0.029 0.000 2.566 83 A HA 0.583 4.887 4.320 -0.026 0.000 0.292 83 A C -0.741 176.799 177.584 -0.073 0.000 1.112 83 A CA -0.150 51.859 52.037 -0.048 0.000 0.707 83 A CB 1.235 20.204 19.000 -0.052 0.000 1.302 83 A HN 0.060 nan 8.150 nan 0.000 0.409 84 D N -0.219 120.130 120.400 -0.086 0.000 2.355 84 D HA 0.237 4.861 4.640 -0.026 0.000 0.206 84 D C -0.006 176.215 176.300 -0.133 0.000 1.010 84 D CA 1.045 54.975 54.000 -0.117 0.000 0.875 84 D CB 0.909 41.623 40.800 -0.143 0.000 0.966 84 D HN 0.460 nan 8.370 nan 0.000 0.512 85 I N -0.203 120.299 120.570 -0.113 0.000 2.828 85 I HA 0.429 4.584 4.170 -0.026 0.000 0.295 85 I C -2.087 173.984 176.117 -0.077 0.000 1.459 85 I CA -0.788 60.451 61.300 -0.102 0.000 1.015 85 I CB 2.086 40.022 38.000 -0.106 0.000 1.345 85 I HN -0.197 nan 8.210 nan 0.000 0.449 86 A N 7.802 130.582 122.820 -0.067 0.000 2.318 86 A HA 0.820 5.124 4.320 -0.026 0.000 0.317 86 A C -1.118 176.462 177.584 -0.007 0.000 1.159 86 A CA -0.413 51.594 52.037 -0.050 0.000 0.799 86 A CB 0.780 19.746 19.000 -0.057 0.000 1.194 86 A HN 0.558 nan 8.150 nan 0.000 0.479 87 I N 2.483 123.036 120.570 -0.029 0.000 2.495 87 I HA 0.607 4.762 4.170 -0.026 0.000 0.277 87 I C 0.187 176.280 176.117 -0.041 0.000 1.045 87 I CA 0.072 61.351 61.300 -0.035 0.000 1.135 87 I CB 1.276 39.222 38.000 -0.090 0.000 1.241 87 I HN 0.821 nan 8.210 nan 0.000 0.469 88 A N 7.426 130.262 122.820 0.026 0.000 2.511 88 A HA 0.718 5.022 4.320 -0.026 0.000 0.293 88 A C -2.799 174.753 177.584 -0.054 0.000 1.098 88 A CA -0.880 51.133 52.037 -0.040 0.000 0.643 88 A CB 1.231 20.159 19.000 -0.119 0.000 1.302 88 A HN 0.335 nan 8.150 nan 0.000 0.446 89 P HA 0.270 nan 4.420 nan 0.000 0.226 89 P C -0.785 176.057 177.300 -0.764 0.000 1.783 89 P CA 0.172 62.530 63.100 -1.237 0.000 0.980 89 P CB -0.425 30.171 31.700 -1.841 0.000 1.967 90 L N 1.981 123.084 121.223 -0.202 0.000 2.261 90 L HA 0.288 4.612 4.340 -0.026 0.000 0.289 90 L C 0.116 177.052 176.870 0.111 0.000 1.059 90 L CA 0.132 55.041 54.840 0.114 0.000 0.816 90 L CB 0.482 42.721 42.059 0.300 0.000 1.191 90 L HN -0.045 nan 8.230 nan 0.000 0.431 91 T N 6.346 120.959 114.554 0.098 0.000 2.888 91 T HA 0.254 4.588 4.350 -0.026 0.000 0.301 91 T C 0.602 175.163 174.700 -0.232 0.000 1.001 91 T CA 0.098 62.217 62.100 0.032 0.000 1.147 91 T CB -0.055 68.821 68.868 0.015 0.000 0.931 91 T HN 0.400 nan 8.240 nan 0.000 0.541 92 I N 4.596 124.849 120.570 -0.529 0.000 2.505 92 I HA 0.170 4.324 4.170 -0.026 0.000 0.287 92 I C 1.156 177.074 176.117 -0.331 0.000 1.104 92 I CA 0.026 60.786 61.300 -0.899 0.000 1.387 92 I CB -0.015 37.505 38.000 -0.800 0.000 1.404 92 I HN 0.713 nan 8.210 nan 0.000 0.528 93 T N 2.732 117.217 114.554 -0.115 0.000 2.906 93 T HA 0.339 4.673 4.350 -0.026 0.000 0.295 93 T C 0.513 175.266 174.700 0.088 0.000 1.075 93 T CA -0.912 61.196 62.100 0.012 0.000 1.005 93 T CB 1.897 70.806 68.868 0.068 0.000 1.136 93 T HN 0.370 nan 8.240 nan 0.000 0.498 94 L N 2.555 123.816 121.223 0.064 0.000 1.989 94 L HA -0.052 4.273 4.340 -0.026 0.000 0.211 94 L C 2.719 179.658 176.870 0.114 0.000 1.071 94 L CA 2.690 57.574 54.840 0.073 0.000 0.749 94 L CB -0.998 41.089 42.059 0.046 0.000 0.890 94 L HN 0.796 nan 8.230 nan 0.000 0.431 95 V N -2.172 117.829 119.914 0.147 0.000 2.392 95 V HA -0.258 3.847 4.120 -0.026 0.000 0.249 95 V C 2.573 178.829 176.094 0.269 0.000 1.059 95 V CA 2.056 64.494 62.300 0.231 0.000 1.051 95 V CB -1.066 30.916 31.823 0.266 0.000 0.658 95 V HN 0.507 nan 8.190 nan 0.000 0.455 96 R N 0.200 120.839 120.500 0.231 0.000 2.073 96 R HA -0.062 4.262 4.340 -0.026 0.000 0.229 96 R C 2.418 178.713 176.300 -0.007 0.000 1.120 96 R CA 1.440 57.583 56.100 0.072 0.000 0.967 96 R CB -0.378 30.084 30.300 0.269 0.000 0.862 96 R HN 0.576 nan 8.270 nan 0.000 0.436 97 E N 1.309 121.609 120.200 0.167 0.000 2.209 97 E HA -0.189 4.145 4.350 -0.026 0.000 0.196 97 E C 1.210 177.812 176.600 0.003 0.000 0.993 97 E CA 1.334 57.813 56.400 0.131 0.000 0.819 97 E CB 0.107 29.912 29.700 0.175 0.000 0.745 97 E HN 0.332 nan 8.360 nan 0.000 0.477 98 E N -0.972 119.230 120.200 0.003 0.000 2.285 98 E HA -0.087 4.247 4.350 -0.026 0.000 0.194 98 E C 1.754 178.301 176.600 -0.088 0.000 0.997 98 E CA 1.115 57.508 56.400 -0.011 0.000 0.845 98 E CB 0.337 30.067 29.700 0.050 0.000 0.782 98 E HN 0.366 nan 8.360 nan 0.000 0.491 99 V N -1.566 118.218 119.914 -0.215 0.000 3.635 99 V HA 0.235 4.340 4.120 -0.026 0.000 0.266 99 V C 0.434 176.288 176.094 -0.399 0.000 1.316 99 V CA -0.364 61.723 62.300 -0.355 0.000 1.060 99 V CB -0.177 31.246 31.823 -0.667 0.000 0.820 99 V HN 0.095 nan 8.190 nan 0.000 0.447 100 I N -2.737 117.597 120.570 -0.394 0.000 3.174 100 I HA 0.804 4.959 4.170 -0.026 0.000 0.313 100 I C -1.446 174.465 176.117 -0.343 0.000 1.155 100 I CA -1.119 59.942 61.300 -0.398 0.000 0.977 100 I CB 1.379 39.065 38.000 -0.522 0.000 1.248 100 I HN -0.209 nan 8.210 nan 0.000 0.453 101 D N 1.803 122.022 120.400 -0.302 0.000 2.175 101 D HA 0.516 5.140 4.640 -0.026 0.000 0.248 101 D C -1.287 174.868 176.300 -0.242 0.000 1.047 101 D CA 0.357 54.243 54.000 -0.189 0.000 0.883 101 D CB 1.357 42.093 40.800 -0.105 0.000 1.180 101 D HN 0.305 nan 8.370 nan 0.000 0.438 102 F N 0.640 120.574 119.950 -0.026 0.000 2.508 102 F HA 0.245 4.758 4.527 -0.023 0.000 0.325 102 F C 1.061 176.871 175.800 0.016 0.000 1.090 102 F CA -0.840 57.160 58.000 -0.000 0.000 0.945 102 F CB 1.481 40.480 39.000 -0.002 0.000 1.156 102 F HN 0.136 nan 8.300 nan 0.000 0.463 103 S N 2.709 118.578 115.700 0.282 0.000 2.634 103 S HA 0.418 4.872 4.470 -0.026 0.000 0.261 103 S C -0.011 174.676 174.600 0.146 0.000 1.271 103 S CA -1.002 57.304 58.200 0.177 0.000 0.985 103 S CB 0.680 63.991 63.200 0.185 0.000 0.968 103 S HN 0.391 nan 8.310 nan 0.000 0.568 104 K N 1.148 121.604 120.400 0.094 0.000 2.276 104 K HA 0.280 4.584 4.320 -0.026 0.000 0.259 104 K C -2.536 174.092 176.600 0.047 0.000 1.001 104 K CA -1.741 54.573 56.287 0.045 0.000 0.927 104 K CB -0.606 31.913 32.500 0.032 0.000 0.969 104 K HN 0.452 nan 8.250 nan 0.000 0.490 105 P HA -0.074 nan 4.420 nan 0.000 0.262 105 P C 0.156 177.457 177.300 0.001 0.000 1.182 105 P CA 0.365 63.400 63.100 -0.109 0.000 0.761 105 P CB 0.060 31.654 31.700 -0.175 0.000 0.795 106 F N 1.624 121.615 119.950 0.068 0.000 2.746 106 F HA 0.485 4.997 4.527 -0.025 0.000 0.297 106 F C 0.446 176.311 175.800 0.108 0.000 1.113 106 F CA -0.086 57.980 58.000 0.111 0.000 1.367 106 F CB 0.100 39.209 39.000 0.181 0.000 1.111 106 F HN 0.112 nan 8.300 nan 0.000 0.590 107 M N 0.549 119.990 119.600 -0.264 0.000 2.365 107 M HA 0.477 4.941 4.480 -0.026 0.000 0.287 107 M C -1.472 174.586 176.300 -0.404 0.000 1.154 107 M CA -0.346 54.811 55.300 -0.237 0.000 0.941 107 M CB 2.180 34.672 32.600 -0.180 0.000 1.704 107 M HN -0.102 nan 8.290 nan 0.000 0.479 108 S N 4.695 120.207 115.700 -0.313 0.000 2.509 108 S HA 0.914 5.368 4.470 -0.026 0.000 0.297 108 S C -0.950 173.433 174.600 -0.362 0.000 1.118 108 S CA -0.768 57.239 58.200 -0.322 0.000 1.074 108 S CB 1.273 64.348 63.200 -0.207 0.000 1.038 108 S HN 0.619 nan 8.310 nan 0.000 0.498 109 L N -0.313 120.677 121.223 -0.387 0.000 2.801 109 L HA 1.080 5.404 4.340 -0.026 0.000 0.264 109 L C -0.455 176.240 176.870 -0.291 0.000 1.086 109 L CA -1.036 53.597 54.840 -0.345 0.000 0.920 109 L CB 1.288 43.061 42.059 -0.476 0.000 1.529 109 L HN 0.736 nan 8.230 nan 0.000 0.399 110 G N -0.161 108.492 108.800 -0.245 0.000 2.677 110 G HA2 0.610 4.554 3.960 -0.026 0.000 0.291 110 G HA3 0.610 4.554 3.960 -0.026 0.000 0.291 110 G C -1.421 173.334 174.900 -0.242 0.000 1.435 110 G CA -0.963 43.985 45.100 -0.254 0.000 0.826 110 G HN 0.703 nan 8.290 nan 0.000 0.491 111 I N 1.667 122.041 120.570 -0.327 0.000 2.648 111 I HA 0.304 4.459 4.170 -0.026 0.000 0.284 111 I C 0.957 176.958 176.117 -0.193 0.000 1.153 111 I CA 0.411 61.537 61.300 -0.290 0.000 1.426 111 I CB 1.025 38.744 38.000 -0.468 0.000 1.381 111 I HN 0.596 nan 8.210 nan 0.000 0.571 112 S N 6.352 121.978 115.700 -0.124 0.000 2.697 112 S HA 0.736 5.190 4.470 -0.026 0.000 0.289 112 S C -0.747 173.819 174.600 -0.057 0.000 1.149 112 S CA -0.965 57.190 58.200 -0.075 0.000 0.850 112 S CB 1.873 65.043 63.200 -0.050 0.000 1.151 112 S HN 0.405 nan 8.310 nan 0.000 0.491 113 I N 1.419 121.970 120.570 -0.032 0.000 2.378 113 I HA 0.413 4.567 4.170 -0.026 0.000 0.291 113 I C -0.448 175.666 176.117 -0.006 0.000 0.992 113 I CA -0.502 60.781 61.300 -0.028 0.000 1.154 113 I CB 1.795 39.779 38.000 -0.027 0.000 1.315 113 I HN 0.624 nan 8.210 nan 0.000 0.448 114 M N 8.478 128.086 119.600 0.012 0.000 2.205 114 M HA 0.639 5.103 4.480 -0.026 0.000 0.344 114 M C -1.173 175.169 176.300 0.071 0.000 1.085 114 M CA -0.519 54.821 55.300 0.066 0.000 1.001 114 M CB 1.413 34.094 32.600 0.136 0.000 1.626 114 M HN 0.627 nan 8.290 nan 0.000 0.442 115 I N 0.899 121.505 120.570 0.060 0.000 3.002 115 I HA 0.604 4.759 4.170 -0.026 0.000 0.310 115 I C -1.149 175.008 176.117 0.067 0.000 1.087 115 I CA -1.141 60.191 61.300 0.052 0.000 1.017 115 I CB 2.017 40.031 38.000 0.024 0.000 1.226 115 I HN 0.686 nan 8.210 nan 0.000 0.443 116 K N 2.856 123.297 120.400 0.068 0.000 2.249 116 K HA 0.303 4.607 4.320 -0.026 0.000 0.280 116 K C -0.412 176.215 176.600 0.045 0.000 1.033 116 K CA -0.486 55.839 56.287 0.063 0.000 0.946 116 K CB 0.851 33.392 32.500 0.067 0.000 1.005 116 K HN 0.583 nan 8.250 nan 0.000 0.469 117 K N 1.878 122.301 120.400 0.039 0.000 2.550 117 K HA -0.078 4.227 4.320 -0.026 0.000 0.280 117 K C 0.790 177.405 176.600 0.026 0.000 0.987 117 K CA 1.344 57.649 56.287 0.030 0.000 1.048 117 K CB 0.212 32.729 32.500 0.027 0.000 0.879 117 K HN 0.980 nan 8.250 nan 0.000 0.491 118 G N 2.079 110.892 108.800 0.021 0.000 2.232 118 G HA2 -0.245 3.700 3.960 -0.026 0.000 0.226 118 G HA3 -0.245 3.700 3.960 -0.026 0.000 0.226 118 G C 0.210 175.120 174.900 0.017 0.000 0.996 118 G CA -0.024 45.087 45.100 0.018 0.000 0.626 118 G HN 0.583 nan 8.290 nan 0.000 0.509 119 T N 4.214 118.779 114.554 0.019 0.000 2.867 119 T HA 0.435 4.770 4.350 -0.026 0.000 0.297 119 T C -1.442 173.262 174.700 0.006 0.000 0.989 119 T CA 0.327 62.437 62.100 0.016 0.000 1.159 119 T CB 1.540 70.419 68.868 0.019 0.000 0.928 119 T HN 0.249 nan 8.240 nan 0.000 0.538 120 P HA 0.250 nan 4.420 nan 0.000 0.231 120 P C -0.886 176.405 177.300 -0.015 0.000 1.756 120 P CA -0.042 63.056 63.100 -0.004 0.000 0.990 120 P CB -0.251 31.447 31.700 -0.002 0.000 1.973 121 I N 0.872 121.431 120.570 -0.018 0.000 2.569 121 I HA 0.288 4.442 4.170 -0.026 0.000 0.290 121 I C 1.011 177.112 176.117 -0.026 0.000 1.088 121 I CA -0.688 60.592 61.300 -0.034 0.000 1.047 121 I CB 1.765 39.733 38.000 -0.052 0.000 1.237 121 I HN 0.081 nan 8.210 nan 0.000 0.421 122 E N 3.445 123.629 120.200 -0.027 0.000 2.571 122 E HA 0.369 4.703 4.350 -0.026 0.000 0.222 122 E C 0.419 177.010 176.600 -0.015 0.000 0.904 122 E CA 0.626 57.016 56.400 -0.017 0.000 1.157 122 E CB 0.805 30.498 29.700 -0.012 0.000 1.158 122 E HN 0.714 nan 8.360 nan 0.000 0.540 123 S N -2.921 112.765 115.700 -0.024 0.000 2.615 123 S HA 0.702 5.156 4.470 -0.026 0.000 0.269 123 S C 1.322 175.908 174.600 -0.024 0.000 1.161 123 S CA 0.060 58.255 58.200 -0.008 0.000 0.817 123 S CB 1.119 64.321 63.200 0.004 0.000 1.131 123 S HN 0.864 nan 8.310 nan 0.000 0.467 124 A N 0.549 123.391 122.820 0.036 0.000 1.972 124 A HA 0.190 4.494 4.320 -0.026 0.000 0.219 124 A C 2.239 179.830 177.584 0.011 0.000 1.169 124 A CA 2.174 54.244 52.037 0.056 0.000 0.635 124 A CB -1.924 17.264 19.000 0.313 0.000 0.810 124 A HN 1.350 nan 8.150 nan 0.000 0.446 125 E N 0.618 120.832 120.200 0.023 0.000 2.058 125 E HA -0.297 4.037 4.350 -0.026 0.000 0.194 125 E C 1.620 178.194 176.600 -0.043 0.000 0.997 125 E CA 1.740 58.136 56.400 -0.008 0.000 0.801 125 E CB -0.993 28.699 29.700 -0.014 0.000 0.746 125 E HN 0.670 nan 8.360 nan 0.000 0.450 126 D N 0.288 120.654 120.400 -0.057 0.000 2.123 126 D HA -0.098 4.526 4.640 -0.026 0.000 0.196 126 D C 2.142 178.366 176.300 -0.126 0.000 0.992 126 D CA 1.113 55.070 54.000 -0.072 0.000 0.833 126 D CB -0.326 40.436 40.800 -0.064 0.000 0.954 126 D HN 0.435 nan 8.370 nan 0.000 0.455 127 L N 1.050 122.140 121.223 -0.223 0.000 2.017 127 L HA -0.202 4.122 4.340 -0.026 0.000 0.208 127 L C 2.679 179.338 176.870 -0.352 0.000 1.073 127 L CA 1.532 56.098 54.840 -0.457 0.000 0.745 127 L CB -0.617 40.900 42.059 -0.905 0.000 0.894 127 L HN 0.098 nan 8.230 nan 0.000 0.432 128 S N -0.060 115.520 115.700 -0.201 0.000 2.370 128 S HA -0.228 4.226 4.470 -0.026 0.000 0.226 128 S C 1.632 176.224 174.600 -0.014 0.000 1.033 128 S CA 1.046 59.235 58.200 -0.019 0.000 1.011 128 S CB -0.441 62.791 63.200 0.053 0.000 0.852 128 S HN 0.374 nan 8.310 nan 0.000 0.457 129 K N 1.865 122.244 120.400 -0.034 0.000 2.665 129 K HA 0.149 4.453 4.320 -0.026 0.000 0.214 129 K C 0.098 176.679 176.600 -0.032 0.000 1.032 129 K CA -0.044 56.229 56.287 -0.023 0.000 1.198 129 K CB -0.133 32.355 32.500 -0.021 0.000 0.941 129 K HN 0.748 nan 8.250 nan 0.000 0.491 130 Q N -3.468 116.303 119.800 -0.048 0.000 2.687 130 Q HA 0.416 4.741 4.340 -0.026 0.000 0.295 130 Q C 0.033 175.983 176.000 -0.084 0.000 0.920 130 Q CA -0.587 55.188 55.803 -0.048 0.000 0.766 130 Q CB 0.788 29.503 28.738 -0.038 0.000 1.467 130 Q HN -0.021 nan 8.270 nan 0.000 0.415 131 T N -1.671 112.844 114.554 -0.065 0.000 3.046 131 T HA 0.446 4.781 4.350 -0.026 0.000 0.270 131 T C 1.368 176.062 174.700 -0.010 0.000 0.920 131 T CA 0.901 62.945 62.100 -0.093 0.000 0.874 131 T CB -0.299 nan 68.868 nan 0.000 1.214 131 T HN 0.718 nan 8.240 nan 0.000 0.536 132 E N 1.213 121.416 120.200 0.005 0.000 2.086 132 E HA 0.059 4.393 4.350 -0.026 0.000 0.200 132 E C 0.947 177.574 176.600 0.045 0.000 1.012 132 E CA 1.178 57.593 56.400 0.024 0.000 0.812 132 E CB -0.701 29.008 29.700 0.016 0.000 0.743 132 E HN 0.785 nan 8.360 nan 0.000 0.453 133 I N 1.037 121.635 120.570 0.048 0.000 2.301 133 I HA 0.494 4.649 4.170 -0.026 0.000 0.292 133 I C 0.515 176.714 176.117 0.137 0.000 1.046 133 I CA -0.770 60.578 61.300 0.080 0.000 1.282 133 I CB 1.375 39.406 38.000 0.052 0.000 1.409 133 I HN 0.393 nan 8.210 nan 0.000 0.484 134 A N 7.322 130.239 122.820 0.162 0.000 2.386 134 A HA 0.593 4.897 4.320 -0.026 0.000 0.248 134 A C -0.805 176.870 177.584 0.151 0.000 1.082 134 A CA 0.089 52.242 52.037 0.193 0.000 0.789 134 A CB 0.299 19.447 19.000 0.247 0.000 1.025 134 A HN 0.722 nan 8.150 nan 0.000 0.490 135 Y N -1.874 118.455 120.300 0.048 0.000 2.552 135 Y HA 0.737 5.274 4.550 -0.022 0.000 0.337 135 Y C -0.069 175.783 175.900 -0.079 0.000 1.094 135 Y CA -0.492 57.473 58.100 -0.225 0.000 1.028 135 Y CB 0.788 39.137 38.460 -0.185 0.000 1.321 135 Y HN 1.143 nan 8.280 nan 0.000 0.456 136 G N 0.225 109.011 108.800 -0.023 0.000 2.606 136 G HA2 0.587 4.531 3.960 -0.026 0.000 0.300 136 G HA3 0.587 4.531 3.960 -0.026 0.000 0.300 136 G C -1.264 173.758 174.900 0.203 0.000 1.360 136 G CA -0.406 44.655 45.100 -0.065 0.000 0.783 136 G HN 1.112 nan 8.290 nan 0.000 0.484 137 T N -2.983 111.744 114.554 0.288 0.000 2.841 137 T HA 0.703 5.037 4.350 -0.026 0.000 0.276 137 T C 0.244 175.316 174.700 0.620 0.000 1.003 137 T CA -0.328 62.061 62.100 0.483 0.000 0.995 137 T CB 1.311 70.467 68.868 0.480 0.000 1.260 137 T HN 0.530 nan 8.240 nan 0.000 0.581 138 T N 1.555 116.429 114.554 0.533 0.000 2.918 138 T HA 0.155 4.489 4.350 -0.026 0.000 0.302 138 T C 0.810 175.721 174.700 0.351 0.000 1.045 138 T CA -0.113 62.241 62.100 0.423 0.000 1.114 138 T CB 0.610 69.663 68.868 0.309 0.000 0.965 138 T HN 0.787 nan 8.240 nan 0.000 0.540 139 D N 1.153 121.709 120.400 0.261 0.000 2.351 139 D HA -0.043 4.582 4.640 -0.026 0.000 0.216 139 D C 0.575 176.885 176.300 0.017 0.000 0.968 139 D CA 0.529 54.588 54.000 0.097 0.000 0.899 139 D CB 0.170 41.018 40.800 0.080 0.000 0.907 139 D HN 0.574 nan 8.370 nan 0.000 0.514 140 S N -2.444 113.303 115.700 0.080 0.000 2.579 140 S HA 0.786 5.240 4.470 -0.026 0.000 0.272 140 S C -0.021 174.621 174.600 0.070 0.000 1.141 140 S CA -0.261 57.974 58.200 0.058 0.000 0.843 140 S CB 2.065 65.304 63.200 0.066 0.000 1.122 140 S HN 0.367 nan 8.310 nan 0.000 0.468 141 G N 0.794 109.626 108.800 0.054 0.000 2.381 141 G HA2 0.193 4.137 3.960 -0.026 0.000 0.672 141 G HA3 0.193 4.137 3.960 -0.026 0.000 0.672 141 G C 0.433 175.355 174.900 0.036 0.000 1.324 141 G CA 0.235 45.351 45.100 0.026 0.000 0.975 141 G HN 1.877 nan 8.290 nan 0.000 0.593 142 S N -1.362 114.345 115.700 0.013 0.000 2.423 142 S HA -0.073 4.382 4.470 -0.026 0.000 0.231 142 S C 2.171 176.792 174.600 0.035 0.000 1.014 142 S CA 2.491 60.700 58.200 0.014 0.000 0.965 142 S CB -0.407 62.781 63.200 -0.019 0.000 0.785 142 S HN 1.033 nan 8.310 nan 0.000 0.495 143 T N 2.208 116.795 114.554 0.055 0.000 2.777 143 T HA -0.021 4.313 4.350 -0.026 0.000 0.266 143 T C 1.751 176.635 174.700 0.306 0.000 1.040 143 T CA 1.521 63.697 62.100 0.127 0.000 1.141 143 T CB -0.279 68.668 68.868 0.132 0.000 0.868 143 T HN 0.538 nan 8.240 nan 0.000 0.444 144 K N 0.751 121.311 120.400 0.267 0.000 2.057 144 K HA -0.141 4.163 4.320 -0.026 0.000 0.207 144 K C 2.214 178.834 176.600 0.032 0.000 1.049 144 K CA 1.175 57.640 56.287 0.297 0.000 0.931 144 K CB 0.039 32.673 32.500 0.223 0.000 0.714 144 K HN 0.104 nan 8.250 nan 0.000 0.440 145 E N 0.174 120.366 120.200 -0.013 0.000 2.153 145 E HA -0.187 4.148 4.350 -0.026 0.000 0.194 145 E C 1.677 178.180 176.600 -0.161 0.000 0.988 145 E CA 0.781 57.105 56.400 -0.126 0.000 0.811 145 E CB -0.313 29.357 29.700 -0.051 0.000 0.746 145 E HN 0.356 nan 8.360 nan 0.000 0.466 146 F N 0.549 120.370 119.950 -0.215 0.000 2.095 146 F HA -0.221 4.294 4.527 -0.020 0.000 0.298 146 F C 1.954 177.503 175.800 -0.417 0.000 1.104 146 F CA 1.354 59.157 58.000 -0.329 0.000 1.232 146 F CB -0.402 38.336 39.000 -0.437 0.000 0.987 146 F HN -0.092 nan 8.300 nan 0.000 0.475 147 F N 0.448 120.241 119.950 -0.261 0.000 2.186 147 F HA -0.037 4.473 4.527 -0.028 0.000 0.299 147 F C 2.707 178.046 175.800 -0.768 0.000 1.090 147 F CA 1.558 59.367 58.000 -0.317 0.000 1.307 147 F CB -0.798 38.291 39.000 0.148 0.000 1.019 147 F HN -0.109 nan 8.300 nan 0.000 0.489 148 R N 0.252 120.057 120.500 -1.159 0.000 2.081 148 R HA -0.137 4.187 4.340 -0.026 0.000 0.235 148 R C 1.902 177.814 176.300 -0.646 0.000 1.131 148 R CA 1.310 56.471 56.100 -1.566 0.000 0.960 148 R CB -0.075 29.538 30.300 -1.145 0.000 0.856 148 R HN 0.004 nan 8.270 nan 0.000 0.436 149 R N 0.186 120.410 120.500 -0.460 0.000 2.334 149 R HA 0.154 4.478 4.340 -0.026 0.000 0.216 149 R C -0.082 176.053 176.300 -0.275 0.000 0.905 149 R CA 0.085 56.015 56.100 -0.284 0.000 1.064 149 R CB 0.206 30.374 30.300 -0.219 0.000 1.046 149 R HN -0.009 nan 8.270 nan 0.000 0.508 150 S N 0.305 115.782 115.700 -0.372 0.000 2.481 150 S HA 0.267 4.721 4.470 -0.026 0.000 0.282 150 S C 1.316 175.848 174.600 -0.113 0.000 1.243 150 S CA 0.371 58.375 58.200 -0.327 0.000 1.078 150 S CB 0.845 63.775 63.200 -0.450 0.000 0.916 150 S HN 0.438 nan 8.310 nan 0.000 0.495 151 K N 5.016 125.363 120.400 -0.088 0.000 1.980 151 K HA 0.105 4.409 4.320 -0.026 0.000 0.208 151 K C 2.322 178.913 176.600 -0.015 0.000 1.043 151 K CA 1.649 57.916 56.287 -0.033 0.000 0.938 151 K CB -2.104 30.376 32.500 -0.034 0.000 0.724 151 K HN 1.820 nan 8.250 nan 0.000 0.438 152 I N 0.191 120.743 120.570 -0.031 0.000 3.508 152 I HA 0.009 4.163 4.170 -0.026 0.000 0.303 152 I C 2.049 178.079 176.117 -0.145 0.000 1.073 152 I CA 2.290 63.542 61.300 -0.081 0.000 1.580 152 I CB -2.889 nan 38.000 nan 0.000 1.227 152 I HN 2.023 nan 8.210 nan 0.000 0.535 153 A N -2.298 120.492 122.820 -0.050 0.000 4.919 153 A HA -0.311 3.993 4.320 -0.026 0.000 0.331 153 A C 1.846 179.427 177.584 -0.006 0.000 1.849 153 A CA 2.930 54.943 52.037 -0.040 0.000 0.713 153 A CB -2.180 nan 19.000 nan 0.000 1.393 153 A HN 1.828 nan 8.150 nan 0.000 0.393 154 V N -0.147 119.712 119.914 -0.092 0.000 2.453 154 V HA -0.233 3.872 4.120 -0.026 0.000 0.252 154 V C 2.272 178.513 176.094 0.245 0.000 1.068 154 V CA 2.906 65.209 62.300 0.005 0.000 1.070 154 V CB -0.908 30.863 31.823 -0.086 0.000 0.664 154 V HN 0.614 nan 8.190 nan 0.000 0.461 155 F N 0.888 120.951 119.950 0.188 0.000 2.367 155 F HA 0.019 4.526 4.527 -0.032 0.000 0.298 155 F C 2.409 178.422 175.800 0.355 0.000 1.094 155 F CA 0.608 58.801 58.000 0.322 0.000 1.409 155 F CB -1.574 37.503 39.000 0.128 0.000 1.064 155 F HN 0.395 nan 8.300 nan 0.000 0.528 156 D N 0.520 121.147 120.400 0.379 0.000 2.149 156 D HA -0.079 4.545 4.640 -0.026 0.000 0.201 156 D C 2.262 178.759 176.300 0.329 0.000 0.972 156 D CA 1.748 55.943 54.000 0.327 0.000 0.835 156 D CB -0.638 40.278 40.800 0.194 0.000 0.966 156 D HN 0.317 nan 8.370 nan 0.000 0.476 157 K N -0.153 120.408 120.400 0.268 0.000 2.148 157 K HA 0.111 4.415 4.320 -0.026 0.000 0.204 157 K C 2.202 178.995 176.600 0.321 0.000 1.050 157 K CA 1.407 57.834 56.287 0.233 0.000 0.942 157 K CB -0.735 31.865 32.500 0.167 0.000 0.724 157 K HN 0.569 nan 8.250 nan 0.000 0.446 158 M N -1.430 118.420 119.600 0.418 0.000 2.123 158 M HA -0.026 4.439 4.480 -0.026 0.000 0.263 158 M C 2.369 178.946 176.300 0.461 0.000 1.069 158 M CA 1.632 57.243 55.300 0.518 0.000 1.133 158 M CB -0.193 32.725 32.600 0.530 0.000 1.356 158 M HN 0.668 nan 8.290 nan 0.000 0.415 159 W N 1.213 122.689 121.300 0.294 0.000 2.358 159 W HA -0.191 4.452 4.660 -0.027 0.000 0.303 159 W C 1.705 178.319 176.519 0.158 0.000 1.208 159 W CA 1.792 59.273 57.345 0.228 0.000 1.274 159 W CB -0.296 29.326 29.460 0.270 0.000 1.138 159 W HN 0.172 nan 8.180 nan 0.000 0.515 160 T N 0.429 115.048 114.554 0.109 0.000 2.720 160 T HA -0.322 4.012 4.350 -0.026 0.000 0.268 160 T C 1.328 175.962 174.700 -0.110 0.000 1.037 160 T CA 2.085 64.155 62.100 -0.050 0.000 1.144 160 T CB -0.979 67.942 68.868 0.087 0.000 0.864 160 T HN 0.396 nan 8.240 nan 0.000 0.444 161 Y N 1.748 121.992 120.300 -0.094 0.000 2.089 161 Y HA -0.095 4.439 4.550 -0.026 0.000 0.282 161 Y C 2.318 178.051 175.900 -0.279 0.000 1.139 161 Y CA 1.289 59.299 58.100 -0.149 0.000 1.123 161 Y CB -0.568 37.829 38.460 -0.104 0.000 0.980 161 Y HN 0.082 nan 8.280 nan 0.000 0.493 162 M N 0.466 119.641 119.600 -0.709 0.000 2.108 162 M HA -0.256 4.208 4.480 -0.026 0.000 0.261 162 M C 2.572 178.484 176.300 -0.646 0.000 1.066 162 M CA 2.379 57.156 55.300 -0.872 0.000 1.107 162 M CB -0.615 31.700 32.600 -0.476 0.000 1.356 162 M HN 0.430 nan 8.290 nan 0.000 0.406 163 R N 0.455 120.576 120.500 -0.631 0.000 2.120 163 R HA -0.092 4.232 4.340 -0.026 0.000 0.234 163 R C 1.971 178.077 176.300 -0.322 0.000 1.123 163 R CA 2.098 57.879 56.100 -0.532 0.000 0.975 163 R CB -1.736 28.078 30.300 -0.810 0.000 0.866 163 R HN 0.688 nan 8.270 nan 0.000 0.446 164 S N -1.188 114.303 115.700 -0.349 0.000 2.524 164 S HA 0.558 5.012 4.470 -0.026 0.000 0.215 164 S C 1.159 175.593 174.600 -0.276 0.000 0.986 164 S CA 0.184 58.236 58.200 -0.246 0.000 0.911 164 S CB 0.046 63.139 63.200 -0.179 0.000 0.805 164 S HN 0.862 nan 8.310 nan 0.000 0.501 165 A N 1.394 123.935 122.820 -0.465 0.000 2.540 165 A HA 0.499 4.803 4.320 -0.026 0.000 0.239 165 A C 0.159 177.589 177.584 -0.257 0.000 1.061 165 A CA 0.146 51.901 52.037 -0.471 0.000 0.758 165 A CB -0.032 18.452 19.000 -0.861 0.000 0.991 165 A HN 0.482 nan 8.150 nan 0.000 0.502 166 E N 2.252 122.354 120.200 -0.162 0.000 2.275 166 E HA 0.578 4.912 4.350 -0.026 0.000 0.270 166 E C -2.207 174.351 176.600 -0.070 0.000 0.882 166 E CA -1.398 54.942 56.400 -0.101 0.000 0.758 166 E CB 1.103 30.758 29.700 -0.074 0.000 1.195 166 E HN 0.672 nan 8.360 nan 0.000 0.419 167 P HA 0.147 nan 4.420 nan 0.000 0.273 167 P C -0.263 176.981 177.300 -0.093 0.000 1.250 167 P CA -0.572 62.489 63.100 -0.067 0.000 0.793 167 P CB 0.832 32.498 31.700 -0.056 0.000 1.011 168 S N -0.488 115.170 115.700 -0.069 0.000 2.573 168 S HA 0.001 4.455 4.470 -0.026 0.000 0.297 168 S C 1.139 175.664 174.600 -0.124 0.000 1.280 168 S CA -0.187 57.978 58.200 -0.060 0.000 1.061 168 S CB -0.191 63.037 63.200 0.046 0.000 0.812 168 S HN 0.357 nan 8.310 nan 0.000 0.500 169 V N 3.171 122.925 119.914 -0.267 0.000 3.621 169 V HA 0.447 4.551 4.120 -0.026 0.000 0.285 169 V C 0.117 176.070 176.094 -0.235 0.000 1.346 169 V CA -0.219 61.938 62.300 -0.239 0.000 1.104 169 V CB -1.076 30.531 31.823 -0.360 0.000 0.913 169 V HN 0.617 nan 8.190 nan 0.000 0.432 170 F N 1.878 121.849 119.950 0.034 0.000 2.384 170 F HA 0.671 5.182 4.527 -0.027 0.000 0.338 170 F C 0.355 176.172 175.800 0.029 0.000 1.103 170 F CA -0.717 57.331 58.000 0.080 0.000 1.157 170 F CB 1.556 40.594 39.000 0.065 0.000 1.167 170 F HN 0.039 nan 8.300 nan 0.000 0.529 171 V N 0.963 121.012 119.914 0.225 0.000 2.815 171 V HA 0.566 4.670 4.120 -0.026 0.000 0.314 171 V C 0.701 176.866 176.094 0.119 0.000 1.064 171 V CA -1.065 61.278 62.300 0.070 0.000 0.952 171 V CB 1.876 33.642 31.823 -0.095 0.000 1.020 171 V HN 0.858 nan 8.190 nan 0.000 0.439 172 R N 0.948 121.490 120.500 0.070 0.000 2.119 172 R HA 0.125 4.449 4.340 -0.026 0.000 0.222 172 R C 0.808 177.176 176.300 0.114 0.000 1.088 172 R CA 1.532 57.684 56.100 0.087 0.000 0.984 172 R CB 0.129 30.463 30.300 0.057 0.000 0.884 172 R HN 1.058 nan 8.270 nan 0.000 0.447 173 T N -5.719 108.897 114.554 0.103 0.000 2.787 173 T HA 0.210 4.544 4.350 -0.026 0.000 0.297 173 T C 0.692 175.490 174.700 0.164 0.000 1.221 173 T CA -0.669 61.517 62.100 0.143 0.000 1.006 173 T CB 1.673 70.613 68.868 0.119 0.000 1.328 173 T HN -0.110 nan 8.240 nan 0.000 0.509 174 T N 1.103 115.797 114.554 0.232 0.000 2.708 174 T HA -0.022 4.313 4.350 -0.026 0.000 0.266 174 T C 2.391 177.212 174.700 0.200 0.000 1.037 174 T CA 1.754 64.046 62.100 0.320 0.000 1.146 174 T CB -0.921 68.127 68.868 0.301 0.000 0.865 174 T HN 0.854 nan 8.240 nan 0.000 0.435 175 A N 1.340 124.245 122.820 0.141 0.000 1.940 175 A HA -0.170 4.134 4.320 -0.026 0.000 0.219 175 A C 2.275 179.876 177.584 0.028 0.000 1.176 175 A CA 1.675 53.768 52.037 0.094 0.000 0.631 175 A CB -0.528 18.521 19.000 0.082 0.000 0.814 175 A HN 0.507 nan 8.150 nan 0.000 0.446 176 E N -0.685 119.511 120.200 -0.007 0.000 2.072 176 E HA -0.117 4.218 4.350 -0.026 0.000 0.191 176 E C 2.184 178.667 176.600 -0.194 0.000 0.985 176 E CA 0.971 57.325 56.400 -0.077 0.000 0.801 176 E CB -0.323 29.338 29.700 -0.064 0.000 0.750 176 E HN 0.554 nan 8.360 nan 0.000 0.452 177 G N 0.629 109.216 108.800 -0.357 0.000 2.418 177 G HA2 -0.207 3.737 3.960 -0.026 0.000 0.217 177 G HA3 -0.207 3.737 3.960 -0.026 0.000 0.217 177 G C 1.696 176.406 174.900 -0.316 0.000 1.158 177 G CA 0.862 45.468 45.100 -0.824 0.000 0.771 177 G HN 0.190 nan 8.290 nan 0.000 0.545 178 V N 1.497 121.382 119.914 -0.049 0.000 2.358 178 V HA -0.097 4.007 4.120 -0.026 0.000 0.246 178 V C 3.303 179.429 176.094 0.053 0.000 1.047 178 V CA 1.933 64.299 62.300 0.109 0.000 1.035 178 V CB -0.773 31.142 31.823 0.153 0.000 0.658 178 V HN 0.465 nan 8.190 nan 0.000 0.452 179 A N -0.024 122.798 122.820 0.004 0.000 1.933 179 A HA -0.240 4.064 4.320 -0.026 0.000 0.218 179 A C 2.397 179.964 177.584 -0.029 0.000 1.175 179 A CA 1.990 54.023 52.037 -0.007 0.000 0.628 179 A CB -0.527 18.460 19.000 -0.021 0.000 0.814 179 A HN 0.488 nan 8.150 nan 0.000 0.444 180 R N -0.513 119.934 120.500 -0.089 0.000 2.075 180 R HA -0.070 4.254 4.340 -0.026 0.000 0.232 180 R C 1.923 178.241 176.300 0.030 0.000 1.126 180 R CA 1.596 57.603 56.100 -0.155 0.000 0.963 180 R CB -0.364 29.650 30.300 -0.477 0.000 0.858 180 R HN 0.289 nan 8.270 nan 0.000 0.435 181 V N 0.989 121.011 119.914 0.179 0.000 2.295 181 V HA -0.244 3.861 4.120 -0.026 0.000 0.246 181 V C 2.357 178.532 176.094 0.136 0.000 1.049 181 V CA 2.021 64.474 62.300 0.255 0.000 1.024 181 V CB -0.472 31.500 31.823 0.249 0.000 0.648 181 V HN 0.382 nan 8.190 nan 0.000 0.447 182 R N 0.370 120.925 120.500 0.092 0.000 2.115 182 R HA -0.099 4.225 4.340 -0.026 0.000 0.230 182 R C 2.253 178.580 176.300 0.044 0.000 1.111 182 R CA 1.686 57.823 56.100 0.062 0.000 0.976 182 R CB -0.317 30.012 30.300 0.048 0.000 0.870 182 R HN 0.556 nan 8.270 nan 0.000 0.445 183 K N 0.114 120.532 120.400 0.031 0.000 2.374 183 K HA 0.156 4.460 4.320 -0.026 0.000 0.196 183 K C 1.251 177.862 176.600 0.019 0.000 1.023 183 K CA 0.397 56.694 56.287 0.016 0.000 1.103 183 K CB 0.470 32.968 32.500 -0.004 0.000 0.848 183 K HN 0.015 nan 8.250 nan 0.000 0.528 184 S N 0.606 116.331 115.700 0.043 0.000 2.614 184 S HA 0.294 4.749 4.470 -0.026 0.000 0.230 184 S C 1.050 175.688 174.600 0.064 0.000 0.952 184 S CA 0.504 58.737 58.200 0.056 0.000 0.949 184 S CB -0.031 63.231 63.200 0.103 0.000 0.786 184 S HN 0.871 nan 8.310 nan 0.000 0.478 185 K N 0.754 121.185 120.400 0.052 0.000 3.078 185 K HA -0.163 4.142 4.320 -0.026 0.000 0.261 185 K C 1.176 177.807 176.600 0.052 0.000 0.947 185 K CA 1.320 57.634 56.287 0.045 0.000 0.702 185 K CB -2.917 nan 32.500 nan 0.000 1.318 185 K HN 1.473 nan 8.250 nan 0.000 0.473 186 G N -1.352 107.488 108.800 0.068 0.000 2.179 186 G HA2 -0.271 3.673 3.960 -0.026 0.000 0.260 186 G HA3 -0.271 3.673 3.960 -0.026 0.000 0.260 186 G C 0.821 175.767 174.900 0.076 0.000 0.977 186 G CA 0.653 45.792 45.100 0.065 0.000 0.641 186 G HN 0.888 nan 8.290 nan 0.000 0.533 187 K N -0.749 119.710 120.400 0.098 0.000 2.417 187 K HA 0.296 4.601 4.320 -0.026 0.000 0.196 187 K C -0.166 176.550 176.600 0.193 0.000 1.023 187 K CA -0.150 56.204 56.287 0.113 0.000 1.122 187 K CB 0.363 32.918 32.500 0.091 0.000 0.850 187 K HN 0.572 nan 8.250 nan 0.000 0.521 188 Y N 0.269 120.604 120.300 0.058 0.000 2.396 188 Y HA 0.480 5.016 4.550 -0.024 0.000 0.332 188 Y C -1.520 174.444 175.900 0.107 0.000 1.034 188 Y CA -1.371 56.776 58.100 0.077 0.000 1.057 188 Y CB 1.585 40.069 38.460 0.041 0.000 1.220 188 Y HN -0.014 nan 8.280 nan 0.000 0.440 189 A N 5.234 127.749 122.820 -0.509 0.000 2.342 189 A HA 0.613 4.918 4.320 -0.026 0.000 0.323 189 A C -2.385 174.902 177.584 -0.495 0.000 1.125 189 A CA -0.564 51.294 52.037 -0.299 0.000 0.785 189 A CB 0.749 19.668 19.000 -0.134 0.000 1.221 189 A HN 0.664 nan 8.150 nan 0.000 0.463 190 Y N 2.584 122.712 120.300 -0.286 0.000 2.335 190 Y HA 0.584 5.122 4.550 -0.021 0.000 0.338 190 Y C -0.992 174.907 175.900 -0.003 0.000 0.977 190 Y CA -1.452 56.583 58.100 -0.108 0.000 1.114 190 Y CB 1.172 39.709 38.460 0.128 0.000 1.182 190 Y HN 0.544 nan 8.280 nan 0.000 0.463 191 L N 8.536 129.754 121.223 -0.007 0.000 2.261 191 L HA 0.483 4.808 4.340 -0.026 0.000 0.289 191 L C -0.472 176.195 176.870 -0.339 0.000 1.059 191 L CA -0.326 54.459 54.840 -0.092 0.000 0.816 191 L CB 0.274 42.380 42.059 0.079 0.000 1.191 191 L HN 0.678 nan 8.230 nan 0.000 0.431 192 L N -0.017 120.969 121.223 -0.395 0.000 2.502 192 L HA 0.633 4.957 4.340 -0.026 0.000 0.253 192 L C -0.768 175.995 176.870 -0.177 0.000 1.070 192 L CA -1.115 53.483 54.840 -0.404 0.000 0.871 192 L CB 1.820 43.443 42.059 -0.727 0.000 1.487 192 L HN 0.308 nan 8.230 nan 0.000 0.408 193 E N 0.699 120.842 120.200 -0.096 0.000 2.384 193 E HA 0.055 4.389 4.350 -0.026 0.000 0.266 193 E C 0.915 177.519 176.600 0.007 0.000 1.012 193 E CA 0.468 56.840 56.400 -0.048 0.000 0.901 193 E CB 1.281 30.994 29.700 0.022 0.000 0.967 193 E HN 0.762 nan 8.360 nan 0.000 0.435 194 S N 1.902 117.586 115.700 -0.027 0.000 2.402 194 S HA -0.268 4.186 4.470 -0.026 0.000 0.233 194 S C 1.906 176.583 174.600 0.128 0.000 1.030 194 S CA 1.891 60.103 58.200 0.020 0.000 1.003 194 S CB -0.813 62.365 63.200 -0.037 0.000 0.813 194 S HN 0.713 nan 8.310 nan 0.000 0.477 195 T N 0.709 115.357 114.554 0.157 0.000 2.652 195 T HA -0.078 4.256 4.350 -0.026 0.000 0.267 195 T C 1.756 176.812 174.700 0.594 0.000 1.039 195 T CA 1.645 63.960 62.100 0.358 0.000 1.153 195 T CB -0.621 68.511 68.868 0.440 0.000 0.863 195 T HN 0.304 nan 8.240 nan 0.000 0.428 196 M N 1.934 121.804 119.600 0.450 0.000 2.132 196 M HA 0.079 4.543 4.480 -0.026 0.000 0.263 196 M C 2.299 178.804 176.300 0.342 0.000 1.065 196 M CA 1.010 56.550 55.300 0.400 0.000 1.122 196 M CB -1.025 31.762 32.600 0.312 0.000 1.365 196 M HN 0.207 nan 8.290 nan 0.000 0.411 197 N N 0.541 119.386 118.700 0.242 0.000 2.043 197 N HA -0.176 4.548 4.740 -0.026 0.000 0.193 197 N C 1.551 177.194 175.510 0.222 0.000 1.037 197 N CA 1.680 54.839 53.050 0.182 0.000 0.851 197 N CB -0.102 38.447 38.487 0.104 0.000 1.027 197 N HN 0.470 nan 8.380 nan 0.000 0.422 198 E N -1.186 119.190 120.200 0.295 0.000 2.118 198 E HA -0.224 4.110 4.350 -0.026 0.000 0.195 198 E C 1.749 178.584 176.600 0.391 0.000 0.992 198 E CA 1.056 57.674 56.400 0.364 0.000 0.804 198 E CB -0.267 29.695 29.700 0.437 0.000 0.741 198 E HN 0.488 nan 8.360 nan 0.000 0.458 199 Y N 1.485 121.935 120.300 0.250 0.000 2.114 199 Y HA -0.218 4.314 4.550 -0.030 0.000 0.284 199 Y C 1.985 177.862 175.900 -0.038 0.000 1.143 199 Y CA 1.331 59.362 58.100 -0.115 0.000 1.135 199 Y CB -0.172 38.023 38.460 -0.441 0.000 0.980 199 Y HN -0.055 nan 8.280 nan 0.000 0.499 200 I N 1.013 121.517 120.570 -0.110 0.000 2.361 200 I HA -0.273 3.881 4.170 -0.026 0.000 0.251 200 I C 2.387 178.443 176.117 -0.103 0.000 1.133 200 I CA 1.771 62.967 61.300 -0.173 0.000 1.413 200 I CB -1.377 36.661 38.000 0.064 0.000 1.073 200 I HN 0.456 nan 8.210 nan 0.000 0.424 201 E N 0.632 120.834 120.200 0.003 0.000 2.204 201 E HA -0.213 4.121 4.350 -0.026 0.000 0.195 201 E C 1.128 177.732 176.600 0.007 0.000 0.990 201 E CA 0.884 57.305 56.400 0.035 0.000 0.821 201 E CB 0.262 30.019 29.700 0.095 0.000 0.750 201 E HN 0.406 nan 8.360 nan 0.000 0.477 202 Q N 0.486 120.264 119.800 -0.036 0.000 2.201 202 Q HA 0.162 4.486 4.340 -0.026 0.000 0.217 202 Q C -0.493 175.427 176.000 -0.133 0.000 0.860 202 Q CA 0.103 55.887 55.803 -0.032 0.000 0.984 202 Q CB 0.714 29.485 28.738 0.055 0.000 1.095 202 Q HN 0.026 nan 8.270 nan 0.000 0.477 203 R N 0.543 120.932 120.500 -0.186 0.000 2.670 203 R HA 0.422 4.746 4.340 -0.026 0.000 0.289 203 R C 0.040 176.284 176.300 -0.093 0.000 0.965 203 R CA -0.669 55.313 56.100 -0.197 0.000 0.899 203 R CB 1.670 31.764 30.300 -0.344 0.000 1.173 203 R HN -0.001 nan 8.270 nan 0.000 0.456 204 K N 2.083 122.448 120.400 -0.058 0.000 2.380 204 K HA 0.066 4.370 4.320 -0.026 0.000 0.267 204 K C -1.412 175.175 176.600 -0.021 0.000 0.990 204 K CA -1.074 55.197 56.287 -0.026 0.000 0.946 204 K CB 0.325 32.817 32.500 -0.013 0.000 0.937 204 K HN 0.193 nan 8.250 nan 0.000 0.491 205 P HA 0.024 nan 4.420 nan 0.000 0.239 205 P C -0.748 176.554 177.300 0.003 0.000 1.184 205 P CA 0.252 63.353 63.100 0.003 0.000 0.760 205 P CB -0.098 31.608 31.700 0.010 0.000 0.884 206 c N 0.047 118.645 118.600 -0.003 0.000 4.350 206 c HA -0.118 4.437 4.570 -0.026 0.000 0.302 206 c C 1.085 175.184 174.090 0.015 0.000 1.390 206 c CA 0.809 57.140 56.329 0.003 0.000 2.016 206 c CB -2.808 39.705 42.510 0.005 0.000 1.271 206 c HN 0.517 nan 8.230 nan 0.000 0.760 207 D N -0.476 119.936 120.400 0.020 0.000 2.431 207 D HA 0.170 4.794 4.640 -0.026 0.000 0.213 207 D C 0.553 176.877 176.300 0.039 0.000 1.130 207 D CA 0.743 54.760 54.000 0.028 0.000 0.834 207 D CB 0.020 40.837 40.800 0.029 0.000 0.985 207 D HN 0.689 nan 8.370 nan 0.000 0.504 208 T N -2.622 111.957 114.554 0.042 0.000 2.942 208 T HA 0.707 5.042 4.350 -0.026 0.000 0.289 208 T C -0.222 174.509 174.700 0.053 0.000 1.044 208 T CA -0.980 61.155 62.100 0.057 0.000 1.023 208 T CB 2.447 71.360 68.868 0.075 0.000 1.123 208 T HN 0.121 nan 8.240 nan 0.000 0.512 209 M N 1.197 120.832 119.600 0.057 0.000 2.413 209 M HA 0.458 4.922 4.480 -0.026 0.000 0.287 209 M C -1.699 174.632 176.300 0.051 0.000 1.186 209 M CA -0.722 54.608 55.300 0.051 0.000 0.927 209 M CB 2.280 34.903 32.600 0.038 0.000 1.715 209 M HN 0.865 nan 8.290 nan 0.000 0.478 210 K N 4.126 124.557 120.400 0.052 0.000 2.227 210 K HA 0.618 4.922 4.320 -0.026 0.000 0.280 210 K C -1.334 175.282 176.600 0.027 0.000 1.041 210 K CA -0.580 55.733 56.287 0.043 0.000 0.905 210 K CB 0.929 33.463 32.500 0.057 0.000 1.068 210 K HN 0.572 nan 8.250 nan 0.000 0.470 211 V N 0.828 120.751 119.914 0.015 0.000 2.769 211 V HA 0.871 4.976 4.120 -0.026 0.000 0.312 211 V C 0.246 176.341 176.094 0.002 0.000 1.061 211 V CA 0.091 62.395 62.300 0.007 0.000 0.931 211 V CB 0.697 32.520 31.823 0.001 0.000 1.010 211 V HN 1.102 nan 8.190 nan 0.000 0.433 212 G N 2.238 111.040 108.800 0.002 0.000 2.796 212 G HA2 0.328 4.272 3.960 -0.026 0.000 0.226 212 G HA3 0.328 4.272 3.960 -0.026 0.000 0.226 212 G C 0.178 175.078 174.900 0.001 0.000 1.381 212 G CA -0.059 45.043 45.100 0.004 0.000 0.867 212 G HN 2.093 nan 8.290 nan 0.000 0.552 213 G N -0.643 108.159 108.800 0.003 0.000 2.488 213 G HA2 0.562 4.506 3.960 -0.026 0.000 0.318 213 G HA3 0.562 4.506 3.960 -0.026 0.000 0.318 213 G C 0.014 174.903 174.900 -0.017 0.000 1.188 213 G CA -0.248 44.847 45.100 -0.008 0.000 0.944 213 G HN 0.837 nan 8.290 nan 0.000 0.495 214 N N -0.230 118.445 118.700 -0.043 0.000 2.454 214 N HA 0.033 4.757 4.740 -0.026 0.000 0.254 214 N C 1.506 176.966 175.510 -0.084 0.000 1.228 214 N CA -0.242 52.757 53.050 -0.084 0.000 0.900 214 N CB 1.367 39.786 38.487 -0.113 0.000 1.089 214 N HN 0.330 nan 8.380 nan 0.000 0.449 215 L N -0.037 121.091 121.223 -0.160 0.000 2.313 215 L HA 0.005 4.329 4.340 -0.026 0.000 0.214 215 L C 0.397 177.134 176.870 -0.223 0.000 1.119 215 L CA 0.740 55.484 54.840 -0.160 0.000 0.809 215 L CB -0.350 41.453 42.059 -0.426 0.000 0.933 215 L HN 0.632 nan 8.230 nan 0.000 0.449 216 D N -2.609 117.593 120.400 -0.330 0.000 2.759 216 D HA 0.259 4.883 4.640 -0.026 0.000 0.321 216 D C -0.968 175.198 176.300 -0.223 0.000 1.267 216 D CA -0.559 53.277 54.000 -0.273 0.000 0.933 216 D CB 1.414 41.940 40.800 -0.456 0.000 1.431 216 D HN -0.300 nan 8.370 nan 0.000 0.504 217 S N -0.848 114.745 115.700 -0.179 0.000 2.605 217 S HA 0.652 5.106 4.470 -0.026 0.000 0.308 217 S C -0.468 174.019 174.600 -0.188 0.000 1.113 217 S CA -0.921 57.176 58.200 -0.173 0.000 1.049 217 S CB 1.220 64.346 63.200 -0.124 0.000 1.001 217 S HN 0.625 nan 8.310 nan 0.000 0.480 218 K N 1.020 121.278 120.400 -0.236 0.000 2.305 218 K HA 0.904 5.208 4.320 -0.026 0.000 0.268 218 K C -0.462 175.939 176.600 -0.331 0.000 1.034 218 K CA -1.238 54.895 56.287 -0.255 0.000 0.879 218 K CB 1.207 33.549 32.500 -0.262 0.000 1.506 218 K HN 0.618 nan 8.250 nan 0.000 0.425 219 G N -0.349 108.229 108.800 -0.370 0.000 2.692 219 G HA2 0.528 4.472 3.960 -0.026 0.000 0.291 219 G HA3 0.528 4.472 3.960 -0.026 0.000 0.291 219 G C -2.052 172.563 174.900 -0.474 0.000 1.423 219 G CA -0.640 44.179 45.100 -0.470 0.000 0.843 219 G HN 0.304 nan 8.290 nan 0.000 0.486 220 Y N -0.279 119.687 120.300 -0.557 0.000 2.361 220 Y HA 0.707 5.245 4.550 -0.020 0.000 0.332 220 Y C 0.889 176.368 175.900 -0.701 0.000 1.101 220 Y CA -0.910 56.791 58.100 -0.665 0.000 1.137 220 Y CB 2.091 40.004 38.460 -0.912 0.000 1.207 220 Y HN 0.726 nan 8.280 nan 0.000 0.463 221 G N 2.239 110.976 108.800 -0.104 0.000 2.574 221 G HA2 0.638 4.583 3.960 -0.026 0.000 0.299 221 G HA3 0.638 4.583 3.960 -0.026 0.000 0.299 221 G C -1.275 173.974 174.900 0.582 0.000 1.298 221 G CA -0.941 44.283 45.100 0.206 0.000 0.952 221 G HN 0.558 nan 8.290 nan 0.000 0.477 222 I N 1.223 122.111 120.570 0.530 0.000 2.441 222 I HA 0.429 4.583 4.170 -0.026 0.000 0.287 222 I C 0.754 177.013 176.117 0.237 0.000 1.049 222 I CA -0.273 61.232 61.300 0.341 0.000 1.381 222 I CB 1.523 39.642 38.000 0.199 0.000 1.409 222 I HN 0.507 nan 8.210 nan 0.000 0.523 223 A N 4.911 127.776 122.820 0.075 0.000 2.324 223 A HA 0.852 5.156 4.320 -0.026 0.000 0.330 223 A C -0.190 177.297 177.584 -0.160 0.000 1.165 223 A CA -0.399 51.531 52.037 -0.179 0.000 0.813 223 A CB 1.201 19.958 19.000 -0.404 0.000 1.197 223 A HN 0.727 nan 8.150 nan 0.000 0.484 224 T N 0.000 114.433 114.554 -0.202 0.000 2.903 224 T HA 0.772 5.106 4.350 -0.026 0.000 0.299 224 T C -3.204 171.373 174.700 -0.205 0.000 1.093 224 T CA -1.925 60.075 62.100 -0.167 0.000 1.002 224 T CB 1.833 70.631 68.868 -0.116 0.000 1.127 224 T HN 0.441 nan 8.240 nan 0.000 0.488 225 P HA 0.168 nan 4.420 nan 0.000 0.269 225 P C -0.397 176.805 177.300 -0.164 0.000 1.209 225 P CA -0.424 62.560 63.100 -0.194 0.000 0.776 225 P CB 0.625 32.227 31.700 -0.162 0.000 0.876 226 K N 1.079 121.376 120.400 -0.171 0.000 2.524 226 K HA 0.142 4.446 4.320 -0.026 0.000 0.279 226 K C 1.267 177.810 176.600 -0.095 0.000 0.993 226 K CA 1.261 57.470 56.287 -0.130 0.000 1.030 226 K CB -0.515 31.910 32.500 -0.127 0.000 0.891 226 K HN 0.867 nan 8.250 nan 0.000 0.488 227 G N 1.713 110.469 108.800 -0.073 0.000 2.160 227 G HA2 -0.286 3.658 3.960 -0.026 0.000 0.251 227 G HA3 -0.286 3.658 3.960 -0.026 0.000 0.251 227 G C 0.097 174.963 174.900 -0.057 0.000 1.008 227 G CA 0.565 45.632 45.100 -0.056 0.000 0.724 227 G HN 0.575 nan 8.290 nan 0.000 0.514 228 S N -0.527 115.132 115.700 -0.068 0.000 2.548 228 S HA 0.563 5.017 4.470 -0.026 0.000 0.277 228 S C 1.756 176.325 174.600 -0.052 0.000 1.315 228 S CA 0.873 59.031 58.200 -0.069 0.000 1.050 228 S CB 1.378 64.524 63.200 -0.089 0.000 0.918 228 S HN 1.023 nan 8.310 nan 0.000 0.497 229 S N 3.338 119.008 115.700 -0.049 0.000 2.368 229 S HA -0.129 4.325 4.470 -0.026 0.000 0.225 229 S C 2.288 176.872 174.600 -0.026 0.000 1.030 229 S CA 1.771 59.952 58.200 -0.033 0.000 0.999 229 S CB -1.034 62.147 63.200 -0.031 0.000 0.844 229 S HN 1.026 nan 8.310 nan 0.000 0.459 230 L N 1.212 122.406 121.223 -0.047 0.000 2.291 230 L HA 0.307 4.631 4.340 -0.026 0.000 0.214 230 L C 2.721 179.588 176.870 -0.005 0.000 1.120 230 L CA 1.799 56.620 54.840 -0.032 0.000 0.799 230 L CB -2.358 39.634 42.059 -0.111 0.000 0.925 230 L HN 0.558 nan 8.230 nan 0.000 0.446 231 G N 0.149 108.936 108.800 -0.022 0.000 2.553 231 G HA2 -0.459 3.485 3.960 -0.026 0.000 0.218 231 G HA3 -0.459 3.485 3.960 -0.026 0.000 0.218 231 G C 1.559 176.468 174.900 0.015 0.000 1.195 231 G CA 1.203 46.297 45.100 -0.009 0.000 0.779 231 G HN 0.672 nan 8.290 nan 0.000 0.577 232 N N 0.851 119.559 118.700 0.014 0.000 2.084 232 N HA -0.010 4.714 4.740 -0.026 0.000 0.190 232 N C 2.440 177.971 175.510 0.036 0.000 1.030 232 N CA 1.858 54.922 53.050 0.022 0.000 0.849 232 N CB -0.402 38.095 38.487 0.017 0.000 1.012 232 N HN 0.289 nan 8.380 nan 0.000 0.423 233 A N -0.171 122.676 122.820 0.045 0.000 1.902 233 A HA -0.089 4.215 4.320 -0.026 0.000 0.217 233 A C 2.390 180.018 177.584 0.073 0.000 1.181 233 A CA 1.576 53.651 52.037 0.063 0.000 0.623 233 A CB -0.892 18.160 19.000 0.086 0.000 0.818 233 A HN 0.196 nan 8.150 nan 0.000 0.443 234 V N 0.772 120.735 119.914 0.080 0.000 2.343 234 V HA -0.253 3.851 4.120 -0.026 0.000 0.247 234 V C 2.449 178.583 176.094 0.066 0.000 1.051 234 V CA 2.304 64.654 62.300 0.084 0.000 1.036 234 V CB -1.077 30.797 31.823 0.086 0.000 0.654 234 V HN 0.768 nan 8.190 nan 0.000 0.451 235 N N 0.438 119.174 118.700 0.061 0.000 2.084 235 N HA -0.152 4.572 4.740 -0.026 0.000 0.190 235 N C 1.672 177.208 175.510 0.043 0.000 1.030 235 N CA 1.719 54.805 53.050 0.060 0.000 0.849 235 N CB -0.310 38.209 38.487 0.052 0.000 1.012 235 N HN 0.446 nan 8.380 nan 0.000 0.423 236 L N -0.389 120.854 121.223 0.034 0.000 2.083 236 L HA -0.054 4.270 4.340 -0.026 0.000 0.209 236 L C 2.446 179.317 176.870 0.002 0.000 1.083 236 L CA 1.116 55.968 54.840 0.021 0.000 0.752 236 L CB -0.714 41.359 42.059 0.024 0.000 0.899 236 L HN 0.239 nan 8.230 nan 0.000 0.433 237 A N -0.043 122.779 122.820 0.002 0.000 1.902 237 A HA -0.135 4.169 4.320 -0.026 0.000 0.217 237 A C 2.361 179.898 177.584 -0.080 0.000 1.181 237 A CA 1.670 53.675 52.037 -0.053 0.000 0.623 237 A CB -0.767 18.222 19.000 -0.017 0.000 0.818 237 A HN 0.180 nan 8.150 nan 0.000 0.443 238 V N 0.275 120.184 119.914 -0.008 0.000 2.295 238 V HA -0.275 3.829 4.120 -0.026 0.000 0.246 238 V C 2.580 178.683 176.094 0.015 0.000 1.049 238 V CA 2.031 64.348 62.300 0.028 0.000 1.024 238 V CB -0.809 31.078 31.823 0.108 0.000 0.648 238 V HN 0.575 nan 8.190 nan 0.000 0.447 239 L N -0.332 120.898 121.223 0.011 0.000 2.046 239 L HA -0.221 4.104 4.340 -0.026 0.000 0.208 239 L C 2.579 179.437 176.870 -0.020 0.000 1.077 239 L CA 1.985 56.827 54.840 0.005 0.000 0.747 239 L CB -0.655 41.408 42.059 0.007 0.000 0.896 239 L HN 0.316 nan 8.230 nan 0.000 0.432 240 K N 0.723 121.094 120.400 -0.048 0.000 2.026 240 K HA -0.169 4.135 4.320 -0.026 0.000 0.208 240 K C 2.170 178.707 176.600 -0.106 0.000 1.048 240 K CA 1.309 57.551 56.287 -0.074 0.000 0.929 240 K CB -0.099 32.339 32.500 -0.103 0.000 0.713 240 K HN 0.176 nan 8.250 nan 0.000 0.439 241 L N 0.936 122.062 121.223 -0.162 0.000 2.083 241 L HA -0.201 4.124 4.340 -0.026 0.000 0.209 241 L C 2.343 179.187 176.870 -0.043 0.000 1.083 241 L CA 1.264 56.017 54.840 -0.146 0.000 0.752 241 L CB -0.543 41.414 42.059 -0.169 0.000 0.899 241 L HN 0.344 nan 8.230 nan 0.000 0.433 242 N N 0.294 118.988 118.700 -0.011 0.000 2.142 242 N HA -0.190 4.534 4.740 -0.026 0.000 0.186 242 N C 1.736 177.252 175.510 0.010 0.000 1.023 242 N CA 1.354 54.417 53.050 0.022 0.000 0.852 242 N CB 0.067 38.576 38.487 0.037 0.000 0.998 242 N HN 0.284 nan 8.380 nan 0.000 0.424 243 E N -0.376 119.823 120.200 -0.002 0.000 2.153 243 E HA -0.197 4.137 4.350 -0.026 0.000 0.194 243 E C 1.164 177.765 176.600 0.001 0.000 0.988 243 E CA 0.951 57.351 56.400 -0.001 0.000 0.811 243 E CB -0.134 29.564 29.700 -0.004 0.000 0.746 243 E HN 0.713 nan 8.360 nan 0.000 0.466 244 Q N -0.244 119.553 119.800 -0.004 0.000 2.247 244 Q HA 0.151 4.475 4.340 -0.026 0.000 0.205 244 Q C 0.950 176.956 176.000 0.011 0.000 0.896 244 Q CA 0.486 56.291 55.803 0.004 0.000 0.950 244 Q CB 0.507 29.246 28.738 0.002 0.000 1.054 244 Q HN 0.198 nan 8.270 nan 0.000 0.482 245 G N 0.005 108.813 108.800 0.015 0.000 2.189 245 G HA2 -0.452 3.492 3.960 -0.026 0.000 0.267 245 G HA3 -0.452 3.492 3.960 -0.026 0.000 0.267 245 G C 1.017 175.937 174.900 0.035 0.000 0.975 245 G CA 0.814 45.930 45.100 0.026 0.000 0.644 245 G HN 0.663 nan 8.290 nan 0.000 0.537 246 L N -0.116 121.120 121.223 0.023 0.000 2.042 246 L HA 0.357 4.681 4.340 -0.026 0.000 0.210 246 L C 2.983 179.878 176.870 0.041 0.000 1.076 246 L CA 2.811 57.664 54.840 0.022 0.000 0.749 246 L CB -1.261 nan 42.059 nan 0.000 0.893 246 L HN 0.476 nan 8.230 nan 0.000 0.432 247 L N -0.905 120.356 121.223 0.063 0.000 2.046 247 L HA -0.196 4.129 4.340 -0.026 0.000 0.208 247 L C 2.584 179.570 176.870 0.194 0.000 1.077 247 L CA 1.621 56.546 54.840 0.142 0.000 0.747 247 L CB -0.889 41.282 42.059 0.185 0.000 0.896 247 L HN 0.492 nan 8.230 nan 0.000 0.432 248 D N 0.150 120.628 120.400 0.129 0.000 2.178 248 D HA -0.176 4.448 4.640 -0.026 0.000 0.202 248 D C 2.120 178.503 176.300 0.139 0.000 0.974 248 D CA 1.021 55.092 54.000 0.120 0.000 0.841 248 D CB 0.113 40.957 40.800 0.074 0.000 0.953 248 D HN 0.281 nan 8.370 nan 0.000 0.478 249 K N 0.489 120.957 120.400 0.114 0.000 2.057 249 K HA -0.139 4.166 4.320 -0.026 0.000 0.206 249 K C 2.136 178.821 176.600 0.142 0.000 1.050 249 K CA 0.581 56.929 56.287 0.102 0.000 0.935 249 K CB -0.052 32.488 32.500 0.066 0.000 0.715 249 K HN -0.054 nan 8.250 nan 0.000 0.439 250 L N 1.773 123.096 121.223 0.165 0.000 2.093 250 L HA -0.118 4.206 4.340 -0.026 0.000 0.208 250 L C 2.378 179.573 176.870 0.542 0.000 1.085 250 L CA 1.686 56.667 54.840 0.235 0.000 0.755 250 L CB -0.419 41.617 42.059 -0.037 0.000 0.904 250 L HN 0.163 nan 8.230 nan 0.000 0.435 251 K N -0.944 119.766 120.400 0.517 0.000 2.057 251 K HA -0.152 4.152 4.320 -0.026 0.000 0.206 251 K C 1.916 178.758 176.600 0.402 0.000 1.050 251 K CA 1.269 57.812 56.287 0.427 0.000 0.935 251 K CB -0.008 32.489 32.500 -0.004 0.000 0.715 251 K HN 0.305 nan 8.250 nan 0.000 0.439 252 N N 1.373 120.256 118.700 0.304 0.000 2.166 252 N HA -0.190 4.534 4.740 -0.026 0.000 0.186 252 N C 1.602 177.244 175.510 0.221 0.000 1.019 252 N CA 1.099 54.338 53.050 0.316 0.000 0.856 252 N CB -0.119 38.516 38.487 0.247 0.000 0.993 252 N HN 0.314 nan 8.380 nan 0.000 0.426 253 K N -0.035 120.448 120.400 0.138 0.000 2.032 253 K HA -0.145 4.159 4.320 -0.026 0.000 0.209 253 K C 1.393 177.861 176.600 -0.219 0.000 1.048 253 K CA 1.348 57.569 56.287 -0.109 0.000 0.927 253 K CB -0.156 32.186 32.500 -0.263 0.000 0.712 253 K HN 0.182 nan 8.250 nan 0.000 0.441 254 W N -1.167 120.280 121.300 0.245 0.000 3.077 254 W HA 0.111 4.752 4.660 -0.030 0.000 0.266 254 W C 1.767 178.286 176.519 -0.001 0.000 1.300 254 W CA -0.751 56.672 57.345 0.129 0.000 1.586 254 W CB 0.183 29.718 29.460 0.125 0.000 1.103 254 W HN 0.192 nan 8.180 nan 0.000 0.652 255 W N -2.248 119.041 121.300 -0.019 0.000 2.922 255 W HA -0.004 4.644 4.660 -0.020 0.000 0.260 255 W C 1.325 177.549 176.519 -0.492 0.000 1.088 255 W CA 0.694 57.829 57.345 -0.350 0.000 1.694 255 W CB -0.604 28.328 29.460 -0.879 0.000 1.064 255 W HN -0.145 nan 8.180 nan 0.000 0.611 256 Y N 0.244 120.754 120.300 0.350 0.000 2.522 256 Y HA 0.039 4.579 4.550 -0.017 0.000 0.277 256 Y C 1.871 177.836 175.900 0.108 0.000 1.104 256 Y CA 0.185 58.401 58.100 0.193 0.000 1.260 256 Y CB -1.006 37.553 38.460 0.165 0.000 1.151 256 Y HN -0.223 nan 8.280 nan 0.000 0.539 257 D N 0.844 121.353 120.400 0.181 0.000 2.178 257 D HA -0.097 4.527 4.640 -0.026 0.000 0.201 257 D C 2.042 178.365 176.300 0.038 0.000 0.980 257 D CA 1.912 55.960 54.000 0.079 0.000 0.842 257 D CB -0.059 40.743 40.800 0.003 0.000 0.948 257 D HN 0.403 nan 8.370 nan 0.000 0.472 258 K N 0.821 121.240 120.400 0.031 0.000 2.417 258 K HA 0.352 4.656 4.320 -0.026 0.000 0.196 258 K C 1.088 177.706 176.600 0.030 0.000 1.023 258 K CA 0.369 56.666 56.287 0.016 0.000 1.122 258 K CB -0.516 nan 32.500 nan 0.000 0.850 258 K HN 0.214 nan 8.250 nan 0.000 0.521 259 G N 0.788 109.627 108.800 0.065 0.000 2.265 259 G HA2 0.156 4.100 3.960 -0.026 0.000 0.240 259 G HA3 0.156 4.100 3.960 -0.026 0.000 0.240 259 G C 0.215 175.132 174.900 0.029 0.000 1.270 259 G CA -0.128 45.009 45.100 0.061 0.000 0.901 259 G HN 0.606 nan 8.290 nan 0.000 0.507 260 E N 0.672 120.871 120.200 -0.001 0.000 2.501 260 E HA 0.131 4.465 4.350 -0.026 0.000 0.201 260 E C 0.313 176.915 176.600 0.003 0.000 1.016 260 E CA -0.328 56.069 56.400 -0.004 0.000 0.920 260 E CB 0.426 30.113 29.700 -0.023 0.000 1.023 260 E HN 0.449 nan 8.360 nan 0.000 0.474 261 c N 0.000 118.608 118.600 0.014 0.000 2.653 261 c HA 0.000 4.554 4.570 -0.026 0.000 0.325 261 c CA 0.000 56.340 56.329 0.018 0.000 1.963 261 c CB 0.000 42.520 42.510 0.017 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568