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 2v3t_1_B DATA FIRST_RESID 3 DATA SEQUENCE VVLRVVTVLE EPFVXVSENV LGKPKKYQGF SIDVLDALSN YLGFNYEIYV DATA SEQUENCE APDHKYGSPQ EDGTWNGLVG ELVFKRADIG ISALTITPDR ENVVDFTTRY DATA SEQUENCE XDYSVGVLLR RGTSIQSLQD LSKQTDIPYG TVLDSAVYQH VRXKGLNPFE DATA SEQUENCE RDSXYSQXWR XINRSNGSEN NVLESQAGIQ KVKYGNYAFV WDAAVLEYVA DATA SEQUENCE INDPDCSFYT VXXTVADRGY GIALQHGSPY RDVFSQRILE LQQSGDXDIL DATA SEQUENCE KHKWWPK 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.187 176.094 0.154 0.000 1.182 3 V CA 0.000 62.374 62.300 0.124 0.000 1.235 3 V CB 0.000 31.890 31.823 0.112 0.000 1.184 4 V N 3.031 123.020 119.914 0.124 0.000 2.448 4 V HA 0.574 4.670 4.120 -0.041 0.000 0.295 4 V C -0.363 175.803 176.094 0.121 0.000 1.025 4 V CA -0.454 61.932 62.300 0.143 0.000 0.859 4 V CB 1.380 33.262 31.823 0.099 0.000 0.988 4 V HN 0.622 nan 8.190 nan 0.000 0.431 5 L N 5.028 126.349 121.223 0.164 0.000 2.309 5 L HA 0.602 4.917 4.340 -0.041 0.000 0.282 5 L C 0.284 177.224 176.870 0.116 0.000 1.036 5 L CA -0.733 54.133 54.840 0.042 0.000 0.806 5 L CB 1.545 43.504 42.059 -0.167 0.000 1.220 5 L HN 0.547 nan 8.230 nan 0.000 0.429 6 R N 2.158 122.697 120.500 0.065 0.000 2.248 6 R HA 0.359 4.675 4.340 -0.041 0.000 0.328 6 R C -0.897 175.431 176.300 0.047 0.000 1.067 6 R CA -0.358 55.820 56.100 0.129 0.000 0.924 6 R CB 0.905 31.309 30.300 0.174 0.000 1.013 6 R HN 0.290 nan 8.270 nan 0.000 0.454 7 V N 4.977 124.915 119.914 0.040 0.000 2.370 7 V HA 0.224 4.320 4.120 -0.041 0.000 0.283 7 V C 0.065 175.938 176.094 -0.368 0.000 1.023 7 V CA -0.611 61.616 62.300 -0.121 0.000 0.857 7 V CB 1.619 33.390 31.823 -0.086 0.000 0.985 7 V HN 0.488 nan 8.190 nan 0.000 0.443 8 V N 5.170 124.784 119.914 -0.500 0.000 3.109 8 V HA 0.886 4.981 4.120 -0.041 0.000 0.317 8 V C 0.117 175.955 176.094 -0.428 0.000 1.074 8 V CA 0.368 62.194 62.300 -0.790 0.000 1.033 8 V CB 2.336 33.748 31.823 -0.685 0.000 1.111 8 V HN 1.059 nan 8.190 nan 0.000 0.458 9 T N 1.977 116.309 114.554 -0.371 0.000 2.700 9 T HA 0.514 4.839 4.350 -0.041 0.000 0.307 9 T C -2.097 172.492 174.700 -0.185 0.000 1.580 9 T CA -0.199 61.761 62.100 -0.232 0.000 0.992 9 T CB 1.370 70.082 68.868 -0.261 0.000 1.577 9 T HN 0.688 nan 8.240 nan 0.000 0.496 10 V N 2.942 122.764 119.914 -0.153 0.000 2.577 10 V HA 0.489 4.584 4.120 -0.041 0.000 0.303 10 V C -0.035 176.029 176.094 -0.051 0.000 1.042 10 V CA -0.914 61.285 62.300 -0.170 0.000 0.872 10 V CB 1.613 33.122 31.823 -0.522 0.000 0.998 10 V HN 0.838 nan 8.190 nan 0.000 0.423 11 L N 4.015 125.263 121.223 0.043 0.000 2.540 11 L HA 0.402 4.717 4.340 -0.041 0.000 0.276 11 L C 0.105 177.053 176.870 0.130 0.000 1.212 11 L CA 0.695 55.600 54.840 0.110 0.000 0.893 11 L CB 0.198 42.348 42.059 0.152 0.000 1.138 11 L HN 0.727 nan 8.230 nan 0.000 0.491 12 E N 2.377 122.683 120.200 0.177 0.000 2.506 12 E HA 0.209 4.535 4.350 -0.041 0.000 0.308 12 E C -1.501 175.257 176.600 0.264 0.000 0.931 12 E CA -0.435 56.121 56.400 0.261 0.000 0.800 12 E CB 1.192 31.078 29.700 0.310 0.000 1.292 12 E HN 0.487 nan 8.360 nan 0.000 0.401 13 E N 5.061 125.414 120.200 0.255 0.000 2.249 13 E HA 0.294 4.619 4.350 -0.041 0.000 0.280 13 E C -1.817 174.830 176.600 0.078 0.000 1.016 13 E CA -1.797 54.665 56.400 0.103 0.000 0.830 13 E CB 1.385 31.246 29.700 0.268 0.000 1.081 13 E HN 0.299 nan 8.360 nan 0.000 0.395 14 P HA 0.083 nan 4.420 nan 0.000 0.263 14 P C 0.191 176.981 177.300 -0.850 0.000 1.448 14 P CA 0.062 62.553 63.100 -1.016 0.000 0.983 14 P CB 0.135 30.714 31.700 -1.868 0.000 1.481 15 F N 0.171 119.944 119.950 -0.296 0.000 2.060 15 F HA -0.080 4.421 4.527 -0.043 0.000 0.295 15 F C 1.709 177.365 175.800 -0.241 0.000 1.120 15 F CA 1.375 59.264 58.000 -0.185 0.000 1.205 15 F CB -0.684 38.309 39.000 -0.012 0.000 0.986 15 F HN -0.223 nan 8.300 nan 0.000 0.470 19 S N 1.898 117.567 115.700 -0.052 0.000 2.545 19 S HA 0.380 4.825 4.470 -0.041 0.000 0.232 19 S C 0.257 174.844 174.600 -0.022 0.000 1.070 19 S CA -0.122 58.084 58.200 0.011 0.000 0.923 19 S CB 0.623 63.854 63.200 0.051 0.000 0.806 19 S HN 0.752 nan 8.310 nan 0.000 0.506 20 E N 1.472 121.626 120.200 -0.077 0.000 2.246 20 E HA 0.517 4.842 4.350 -0.041 0.000 0.266 20 E C -1.649 174.893 176.600 -0.097 0.000 0.880 20 E CA -0.499 55.861 56.400 -0.065 0.000 0.762 20 E CB 1.442 31.113 29.700 -0.048 0.000 1.180 20 E HN 0.195 nan 8.360 nan 0.000 0.416 21 N N 2.978 121.642 118.700 -0.060 0.000 2.664 21 N HA 0.241 4.956 4.740 -0.041 0.000 0.268 21 N C -2.051 173.444 175.510 -0.025 0.000 1.222 21 N CA -0.113 52.906 53.050 -0.052 0.000 0.805 21 N CB 1.450 39.908 38.487 -0.049 0.000 1.399 21 N HN 0.216 nan 8.380 nan 0.000 0.547 22 V N 3.468 123.370 119.914 -0.020 0.000 2.808 22 V HA 0.420 4.516 4.120 -0.041 0.000 0.308 22 V C 0.606 176.697 176.094 -0.006 0.000 1.099 22 V CA -0.904 61.390 62.300 -0.010 0.000 0.920 22 V CB 2.257 34.075 31.823 -0.009 0.000 1.014 22 V HN 0.478 nan 8.190 nan 0.000 0.425 23 L N 3.532 124.754 121.223 -0.002 0.000 2.870 23 L HA -0.075 4.240 4.340 -0.041 0.000 0.330 23 L C 1.494 178.364 176.870 -0.000 0.000 1.240 23 L CA 1.681 56.521 54.840 0.000 0.000 0.847 23 L CB -0.184 41.876 42.059 0.002 0.000 1.111 23 L HN 1.162 nan 8.230 nan 0.000 0.542 24 G N 2.676 111.477 108.800 0.002 0.000 2.390 24 G HA2 -0.306 3.629 3.960 -0.041 0.000 0.299 24 G HA3 -0.306 3.629 3.960 -0.041 0.000 0.299 24 G C 0.013 174.913 174.900 0.001 0.000 1.002 24 G CA 0.848 45.949 45.100 0.002 0.000 0.979 24 G HN 0.702 nan 8.290 nan 0.000 0.513 25 K N -0.308 120.092 120.400 -0.000 0.000 2.551 25 K HA 0.519 4.815 4.320 -0.041 0.000 0.269 25 K C -2.472 174.127 176.600 -0.002 0.000 0.949 25 K CA -1.733 54.552 56.287 -0.003 0.000 0.849 25 K CB 2.504 34.998 32.500 -0.008 0.000 1.411 25 K HN 0.052 nan 8.250 nan 0.000 0.432 26 P HA 0.194 nan 4.420 nan 0.000 0.280 26 P C -1.156 176.135 177.300 -0.014 0.000 1.244 26 P CA -0.403 62.703 63.100 0.011 0.000 0.784 26 P CB 0.911 32.623 31.700 0.020 0.000 0.913 27 K N 2.207 122.592 120.400 -0.026 0.000 2.469 27 K HA 0.121 4.416 4.320 -0.041 0.000 0.274 27 K C 0.358 176.836 176.600 -0.204 0.000 0.983 27 K CA 0.080 56.274 56.287 -0.154 0.000 0.974 27 K CB 0.396 32.750 32.500 -0.244 0.000 0.913 27 K HN 0.297 nan 8.250 nan 0.000 0.493 28 K N 2.999 123.227 120.400 -0.287 0.000 2.323 28 K HA 0.284 4.580 4.320 -0.041 0.000 0.259 28 K C -0.962 175.465 176.600 -0.288 0.000 0.947 28 K CA -0.572 55.611 56.287 -0.174 0.000 0.819 28 K CB 1.058 33.522 32.500 -0.061 0.000 1.109 28 K HN 0.375 nan 8.250 nan 0.000 0.429 29 Y N 0.948 121.287 120.300 0.066 0.000 2.457 29 Y HA 0.334 4.857 4.550 -0.045 0.000 0.333 29 Y C 0.838 176.777 175.900 0.065 0.000 1.119 29 Y CA -0.636 57.502 58.100 0.063 0.000 1.143 29 Y CB 1.713 40.209 38.460 0.060 0.000 1.230 29 Y HN 0.467 nan 8.280 nan 0.000 0.469 30 Q N 0.429 120.353 119.800 0.206 0.000 2.605 30 Q HA 0.911 5.226 4.340 -0.041 0.000 0.296 30 Q C -0.831 175.128 176.000 -0.067 0.000 1.056 30 Q CA -1.269 54.630 55.803 0.161 0.000 0.778 30 Q CB 2.828 31.730 28.738 0.275 0.000 1.497 30 Q HN 0.982 nan 8.270 nan 0.000 0.443 31 G N -0.540 108.033 108.800 -0.379 0.000 2.375 31 G HA2 -0.047 3.889 3.960 -0.041 0.000 0.663 31 G HA3 -0.047 3.889 3.960 -0.041 0.000 0.663 31 G C -0.670 173.553 174.900 -1.127 0.000 1.391 31 G CA -0.390 43.906 45.100 -1.341 0.000 0.949 31 G HN 0.674 nan 8.290 nan 0.000 0.646 32 F N 1.412 120.280 119.950 -1.803 0.000 2.063 32 F HA -0.186 4.320 4.527 -0.034 0.000 0.298 32 F C 2.729 178.321 175.800 -0.346 0.000 1.105 32 F CA 3.195 60.659 58.000 -0.894 0.000 1.215 32 F CB -0.440 38.102 39.000 -0.763 0.000 0.972 32 F HN 0.441 nan 8.300 nan 0.000 0.483 33 S N 0.489 115.994 115.700 -0.324 0.000 2.399 33 S HA -0.140 4.305 4.470 -0.041 0.000 0.231 33 S C 2.048 176.436 174.600 -0.353 0.000 1.022 33 S CA 1.178 59.185 58.200 -0.321 0.000 0.983 33 S CB -0.357 62.843 63.200 0.000 0.000 0.803 33 S HN 0.307 nan 8.310 nan 0.000 0.480 34 I N 2.258 122.669 120.570 -0.265 0.000 2.252 34 I HA -0.115 4.030 4.170 -0.041 0.000 0.245 34 I C 1.927 177.956 176.117 -0.147 0.000 1.102 34 I CA 1.213 62.417 61.300 -0.160 0.000 1.385 34 I CB -1.335 36.638 38.000 -0.045 0.000 1.064 34 I HN 0.211 nan 8.210 nan 0.000 0.414 35 D N 0.878 121.190 120.400 -0.147 0.000 2.097 35 D HA -0.123 4.492 4.640 -0.041 0.000 0.195 35 D C 2.432 178.609 176.300 -0.206 0.000 0.989 35 D CA 1.097 55.046 54.000 -0.084 0.000 0.827 35 D CB -0.198 40.624 40.800 0.037 0.000 0.966 35 D HN 0.135 nan 8.370 nan 0.000 0.456 36 V N 1.540 121.221 119.914 -0.389 0.000 2.282 36 V HA -0.250 3.845 4.120 -0.041 0.000 0.249 36 V C 2.574 178.446 176.094 -0.371 0.000 1.057 36 V CA 1.353 63.385 62.300 -0.445 0.000 1.032 36 V CB -0.646 30.738 31.823 -0.732 0.000 0.645 36 V HN 0.133 nan 8.190 nan 0.000 0.447 37 L N 0.609 121.608 121.223 -0.373 0.000 2.012 37 L HA -0.193 4.122 4.340 -0.041 0.000 0.210 37 L C 2.087 178.776 176.870 -0.301 0.000 1.073 37 L CA 2.176 56.795 54.840 -0.369 0.000 0.748 37 L CB -1.050 40.747 42.059 -0.436 0.000 0.891 37 L HN 0.292 nan 8.230 nan 0.000 0.431 38 D N 0.036 120.325 120.400 -0.185 0.000 2.123 38 D HA -0.175 4.440 4.640 -0.041 0.000 0.196 38 D C 2.229 178.454 176.300 -0.126 0.000 0.992 38 D CA 1.591 55.537 54.000 -0.089 0.000 0.833 38 D CB -0.282 40.512 40.800 -0.011 0.000 0.954 38 D HN 0.530 nan 8.370 nan 0.000 0.455 39 A N 0.781 123.520 122.820 -0.134 0.000 1.883 39 A HA -0.167 4.128 4.320 -0.041 0.000 0.217 39 A C 2.425 179.940 177.584 -0.114 0.000 1.186 39 A CA 1.121 53.096 52.037 -0.103 0.000 0.624 39 A CB -0.804 18.125 19.000 -0.119 0.000 0.822 39 A HN 0.229 nan 8.150 nan 0.000 0.444 40 L N -1.004 120.091 121.223 -0.214 0.000 2.027 40 L HA -0.140 4.175 4.340 -0.041 0.000 0.206 40 L C 2.913 179.670 176.870 -0.189 0.000 1.074 40 L CA 1.469 56.169 54.840 -0.233 0.000 0.745 40 L CB -0.657 41.096 42.059 -0.510 0.000 0.898 40 L HN 0.510 nan 8.230 nan 0.000 0.433 41 S N 0.372 115.802 115.700 -0.450 0.000 2.359 41 S HA -0.190 4.255 4.470 -0.041 0.000 0.224 41 S C 1.841 176.217 174.600 -0.374 0.000 1.035 41 S CA 1.786 59.466 58.200 -0.866 0.000 1.018 41 S CB -0.229 62.607 63.200 -0.607 0.000 0.876 41 S HN 0.447 nan 8.310 nan 0.000 0.448 42 N N -0.203 118.395 118.700 -0.170 0.000 2.142 42 N HA -0.087 4.628 4.740 -0.041 0.000 0.186 42 N C 1.548 177.052 175.510 -0.010 0.000 1.023 42 N CA 1.417 54.423 53.050 -0.073 0.000 0.852 42 N CB -0.730 37.739 38.487 -0.031 0.000 0.998 42 N HN 0.585 nan 8.380 nan 0.000 0.424 43 Y N 1.327 121.589 120.300 -0.064 0.000 2.163 43 Y HA -0.001 4.529 4.550 -0.035 0.000 0.288 43 Y C 1.750 177.679 175.900 0.049 0.000 1.136 43 Y CA 1.111 59.207 58.100 -0.006 0.000 1.147 43 Y CB -0.082 38.375 38.460 -0.005 0.000 0.987 43 Y HN -0.080 nan 8.280 nan 0.000 0.509 44 L N 0.238 121.647 121.223 0.311 0.000 2.599 44 L HA 0.209 4.524 4.340 -0.041 0.000 0.230 44 L C 1.397 178.426 176.870 0.265 0.000 1.141 44 L CA 1.163 56.218 54.840 0.358 0.000 0.877 44 L CB -1.739 40.690 42.059 0.618 0.000 1.009 44 L HN 0.504 nan 8.230 nan 0.000 0.447 45 G N 1.721 110.577 108.800 0.093 0.000 2.366 45 G HA2 -0.320 3.615 3.960 -0.041 0.000 0.299 45 G HA3 -0.320 3.615 3.960 -0.041 0.000 0.299 45 G C 0.051 175.031 174.900 0.132 0.000 1.020 45 G CA 0.794 45.921 45.100 0.044 0.000 1.026 45 G HN 0.458 nan 8.290 nan 0.000 0.512 46 F N -1.343 118.688 119.950 0.134 0.000 2.575 46 F HA 0.837 5.372 4.527 0.013 0.000 0.330 46 F C -0.255 175.636 175.800 0.151 0.000 1.056 46 F CA -2.279 55.809 58.000 0.146 0.000 0.964 46 F CB 1.275 40.387 39.000 0.187 0.000 1.258 46 F HN -0.017 nan 8.300 nan 0.000 0.484 47 N N 0.353 119.259 118.700 0.344 0.000 2.335 47 N HA 0.437 5.153 4.740 -0.041 0.000 0.304 47 N C -1.669 174.084 175.510 0.404 0.000 1.135 47 N CA -0.391 52.777 53.050 0.197 0.000 0.817 47 N CB 2.379 40.896 38.487 0.051 0.000 1.294 47 N HN 0.848 nan 8.380 nan 0.000 0.497 48 Y N -1.759 118.640 120.300 0.165 0.000 2.609 48 Y HA 0.621 5.137 4.550 -0.057 0.000 0.342 48 Y C -0.980 174.983 175.900 0.105 0.000 1.058 48 Y CA -1.062 57.139 58.100 0.169 0.000 1.055 48 Y CB 1.267 39.861 38.460 0.223 0.000 1.292 48 Y HN 0.284 nan 8.280 nan 0.000 0.476 49 E N 2.194 122.534 120.200 0.233 0.000 2.216 49 E HA 0.467 4.792 4.350 -0.041 0.000 0.260 49 E C -1.144 175.609 176.600 0.256 0.000 0.880 49 E CA -0.591 55.905 56.400 0.160 0.000 0.765 49 E CB 2.180 31.958 29.700 0.131 0.000 1.174 49 E HN 0.583 nan 8.360 nan 0.000 0.417 50 I N 3.616 124.332 120.570 0.243 0.000 2.581 50 I HA 0.244 4.390 4.170 -0.041 0.000 0.288 50 I C -0.539 175.675 176.117 0.162 0.000 1.047 50 I CA -0.482 60.897 61.300 0.132 0.000 1.374 50 I CB 0.319 38.322 38.000 0.004 0.000 1.423 50 I HN 0.507 nan 8.210 nan 0.000 0.549 51 Y N 3.846 124.118 120.300 -0.046 0.000 2.519 51 Y HA 0.644 5.169 4.550 -0.042 0.000 0.336 51 Y C -1.467 174.389 175.900 -0.074 0.000 1.089 51 Y CA -1.312 56.777 58.100 -0.019 0.000 1.025 51 Y CB 0.444 38.912 38.460 0.014 0.000 1.318 51 Y HN 0.194 nan 8.280 nan 0.000 0.452 52 V N 3.466 123.482 119.914 0.170 0.000 2.686 52 V HA 0.661 4.756 4.120 -0.041 0.000 0.295 52 V C 0.714 176.855 176.094 0.079 0.000 1.057 52 V CA -0.382 61.935 62.300 0.028 0.000 1.012 52 V CB 1.127 33.003 31.823 0.087 0.000 1.006 52 V HN 1.116 nan 8.190 nan 0.000 0.477 53 A N 6.109 128.895 122.820 -0.057 0.000 2.573 53 A HA 0.161 4.456 4.320 -0.041 0.000 0.250 53 A C -1.044 176.483 177.584 -0.095 0.000 1.049 53 A CA -0.414 51.605 52.037 -0.029 0.000 0.767 53 A CB -0.494 18.461 19.000 -0.075 0.000 0.965 53 A HN 0.793 nan 8.150 nan 0.000 0.514 54 P HA -0.206 nan 4.420 nan 0.000 0.216 54 P C 0.356 177.541 177.300 -0.191 0.000 1.154 54 P CA 1.984 65.037 63.100 -0.077 0.000 0.865 54 P CB 0.024 31.727 31.700 0.006 0.000 0.789 55 D N -3.937 116.400 120.400 -0.106 0.000 2.358 55 D HA -0.017 4.598 4.640 -0.041 0.000 0.224 55 D C 0.229 176.540 176.300 0.019 0.000 1.123 55 D CA -0.381 53.594 54.000 -0.041 0.000 0.833 55 D CB -1.205 39.621 40.800 0.043 0.000 0.946 55 D HN 0.241 nan 8.370 nan 0.000 0.505 56 H N -0.590 118.498 119.070 0.031 0.000 2.971 56 H HA -0.186 4.345 4.556 -0.042 0.000 0.281 56 H C -0.440 174.865 175.328 -0.038 0.000 1.131 56 H CA 1.117 57.163 56.048 -0.003 0.000 1.166 56 H CB -1.557 28.220 29.762 0.024 0.000 1.311 56 H HN 0.433 nan 8.280 nan 0.000 0.349 57 K N -0.612 119.816 120.400 0.047 0.000 2.328 57 K HA 0.285 4.580 4.320 -0.041 0.000 0.246 57 K C 0.449 177.052 176.600 0.004 0.000 0.955 57 K CA -0.777 55.538 56.287 0.047 0.000 0.817 57 K CB 1.096 33.671 32.500 0.124 0.000 1.208 57 K HN -0.125 nan 8.250 nan 0.000 0.432 58 Y N 0.862 121.240 120.300 0.130 0.000 2.352 58 Y HA -0.032 4.492 4.550 -0.043 0.000 0.292 58 Y C 1.140 177.132 175.900 0.154 0.000 1.136 58 Y CA 1.139 59.309 58.100 0.117 0.000 1.227 58 Y CB 0.365 38.886 38.460 0.100 0.000 0.991 58 Y HN 0.874 nan 8.280 nan 0.000 0.545 59 G N -0.233 108.759 108.800 0.320 0.000 3.187 59 G HA2 0.102 4.037 3.960 -0.041 0.000 0.682 59 G HA3 0.102 4.037 3.960 -0.041 0.000 0.682 59 G C -1.065 174.078 174.900 0.405 0.000 1.266 59 G CA -0.671 44.644 45.100 0.358 0.000 0.902 59 G HN 0.027 nan 8.290 nan 0.000 0.589 60 S N 3.673 119.492 115.700 0.198 0.000 2.548 60 S HA 0.814 5.259 4.470 -0.041 0.000 0.286 60 S C -2.676 171.518 174.600 -0.677 0.000 1.098 60 S CA -1.214 56.907 58.200 -0.131 0.000 0.930 60 S CB 3.119 66.280 63.200 -0.066 0.000 1.070 60 S HN 0.757 nan 8.310 nan 0.000 0.480 61 P HA 0.084 nan 4.420 nan 0.000 0.269 61 P C -0.973 175.942 177.300 -0.641 0.000 1.263 61 P CA -0.215 61.962 63.100 -1.539 0.000 0.813 61 P CB 0.301 31.261 31.700 -1.233 0.000 0.868 62 Q N 2.506 122.038 119.800 -0.447 0.000 2.259 62 Q HA 0.135 4.451 4.340 -0.041 0.000 0.246 62 Q C 1.179 177.090 176.000 -0.149 0.000 0.920 62 Q CA -0.296 55.384 55.803 -0.206 0.000 0.895 62 Q CB 0.785 29.466 28.738 -0.094 0.000 1.220 62 Q HN 0.481 nan 8.270 nan 0.000 0.439 63 E N 0.736 120.879 120.200 -0.096 0.000 2.516 63 E HA -0.190 4.135 4.350 -0.041 0.000 0.206 63 E C 0.466 177.045 176.600 -0.036 0.000 1.107 63 E CA 0.330 56.692 56.400 -0.062 0.000 0.903 63 E CB 0.302 29.977 29.700 -0.042 0.000 0.838 63 E HN 0.440 nan 8.360 nan 0.000 0.574 64 D N -0.741 119.642 120.400 -0.027 0.000 2.346 64 D HA -0.009 4.606 4.640 -0.041 0.000 0.206 64 D C 1.203 177.511 176.300 0.014 0.000 1.001 64 D CA 0.852 54.855 54.000 0.004 0.000 0.871 64 D CB 0.518 41.334 40.800 0.027 0.000 0.943 64 D HN 0.273 nan 8.370 nan 0.000 0.518 65 G N 0.919 109.713 108.800 -0.011 0.000 2.134 65 G HA2 -0.194 3.742 3.960 -0.041 0.000 0.209 65 G HA3 -0.194 3.742 3.960 -0.041 0.000 0.209 65 G C 0.307 175.238 174.900 0.050 0.000 0.993 65 G CA 0.472 45.576 45.100 0.006 0.000 0.669 65 G HN 0.507 nan 8.290 nan 0.000 0.519 66 T N -3.060 111.522 114.554 0.047 0.000 2.896 66 T HA 0.631 4.956 4.350 -0.041 0.000 0.297 66 T C -0.629 174.115 174.700 0.074 0.000 1.108 66 T CA -0.978 61.218 62.100 0.159 0.000 1.004 66 T CB 1.891 70.966 68.868 0.343 0.000 1.159 66 T HN 0.420 nan 8.240 nan 0.000 0.499 67 W N 2.190 123.481 121.300 -0.014 0.000 2.381 67 W HA 0.543 5.179 4.660 -0.040 0.000 0.329 67 W C 0.784 177.364 176.519 0.102 0.000 1.157 67 W CA -0.334 57.013 57.345 0.003 0.000 1.240 67 W CB 0.892 30.305 29.460 -0.078 0.000 1.199 67 W HN 1.070 nan 8.180 nan 0.000 0.579 68 N N 0.697 119.561 118.700 0.274 0.000 2.717 68 N HA 0.771 5.486 4.740 -0.041 0.000 0.314 68 N C 0.824 176.481 175.510 0.245 0.000 1.324 68 N CA -0.025 53.165 53.050 0.234 0.000 0.902 68 N CB 0.163 38.731 38.487 0.135 0.000 1.126 68 N HN 0.668 nan 8.380 nan 0.000 0.579 69 G N -0.525 108.382 108.800 0.179 0.000 2.578 69 G HA2 -0.347 3.588 3.960 -0.041 0.000 0.275 69 G HA3 -0.347 3.588 3.960 -0.041 0.000 0.275 69 G C 0.421 175.402 174.900 0.135 0.000 1.271 69 G CA 0.439 45.628 45.100 0.148 0.000 0.941 69 G HN 0.841 nan 8.290 nan 0.000 0.564 70 L N -0.420 120.863 121.223 0.099 0.000 2.044 70 L HA 0.018 4.333 4.340 -0.041 0.000 0.205 70 L C 3.080 179.971 176.870 0.035 0.000 1.075 70 L CA 2.157 57.025 54.840 0.046 0.000 0.747 70 L CB -0.547 41.522 42.059 0.016 0.000 0.903 70 L HN 0.518 nan 8.230 nan 0.000 0.435 71 V N 0.577 120.528 119.914 0.061 0.000 2.392 71 V HA -0.263 3.832 4.120 -0.041 0.000 0.249 71 V C 2.638 178.675 176.094 -0.095 0.000 1.059 71 V CA 1.896 64.150 62.300 -0.076 0.000 1.051 71 V CB -1.448 30.299 31.823 -0.126 0.000 0.658 71 V HN 0.697 nan 8.190 nan 0.000 0.455 72 G N -0.756 108.090 108.800 0.077 0.000 2.422 72 G HA2 -0.195 3.740 3.960 -0.041 0.000 0.218 72 G HA3 -0.195 3.740 3.960 -0.041 0.000 0.218 72 G C 1.459 176.410 174.900 0.086 0.000 1.140 72 G CA 0.464 45.608 45.100 0.075 0.000 0.775 72 G HN 0.463 nan 8.290 nan 0.000 0.545 73 E N 0.344 120.622 120.200 0.131 0.000 2.153 73 E HA -0.029 4.296 4.350 -0.041 0.000 0.194 73 E C 2.607 179.256 176.600 0.081 0.000 0.988 73 E CA 0.478 56.983 56.400 0.174 0.000 0.811 73 E CB -0.194 29.610 29.700 0.174 0.000 0.746 73 E HN 0.465 nan 8.360 nan 0.000 0.466 74 L N -0.054 121.144 121.223 -0.042 0.000 2.131 74 L HA -0.086 4.229 4.340 -0.041 0.000 0.206 74 L C 2.402 179.185 176.870 -0.144 0.000 1.087 74 L CA 0.383 55.162 54.840 -0.103 0.000 0.767 74 L CB -0.239 41.712 42.059 -0.182 0.000 0.917 74 L HN -0.035 nan 8.230 nan 0.000 0.441 75 V N -0.827 118.930 119.914 -0.261 0.000 2.427 75 V HA -0.252 3.843 4.120 -0.041 0.000 0.248 75 V C 1.744 177.645 176.094 -0.323 0.000 1.051 75 V CA 1.686 63.758 62.300 -0.379 0.000 1.048 75 V CB -0.638 30.822 31.823 -0.605 0.000 0.666 75 V HN 0.303 nan 8.190 nan 0.000 0.456 76 F N 0.001 119.959 119.950 0.015 0.000 2.693 76 F HA 0.244 4.746 4.527 -0.042 0.000 0.303 76 F C 1.161 176.971 175.800 0.017 0.000 1.143 76 F CA -0.248 57.766 58.000 0.023 0.000 1.389 76 F CB -0.566 38.456 39.000 0.035 0.000 1.060 76 F HN 0.058 nan 8.300 nan 0.000 0.535 77 K N 0.397 120.864 120.400 0.112 0.000 3.071 77 K HA -0.273 4.023 4.320 -0.041 0.000 0.262 77 K C 0.836 177.493 176.600 0.094 0.000 0.977 77 K CA 0.361 56.692 56.287 0.074 0.000 0.721 77 K CB -1.187 31.349 32.500 0.060 0.000 1.293 77 K HN 0.497 nan 8.250 nan 0.000 0.475 78 R N -0.438 120.140 120.500 0.130 0.000 2.237 78 R HA 0.199 4.514 4.340 -0.041 0.000 0.195 78 R C 0.786 177.192 176.300 0.176 0.000 0.956 78 R CA 0.767 56.949 56.100 0.136 0.000 1.029 78 R CB 0.605 31.002 30.300 0.162 0.000 0.972 78 R HN 0.299 nan 8.270 nan 0.000 0.493 79 A N 0.137 123.043 122.820 0.144 0.000 2.386 79 A HA 0.403 4.698 4.320 -0.041 0.000 0.308 79 A C -0.706 176.872 177.584 -0.011 0.000 1.128 79 A CA -0.787 51.312 52.037 0.102 0.000 0.789 79 A CB 1.451 20.468 19.000 0.028 0.000 1.325 79 A HN -0.066 nan 8.150 nan 0.000 0.437 80 D N -0.420 119.938 120.400 -0.070 0.000 2.470 80 D HA 0.243 4.859 4.640 -0.041 0.000 0.238 80 D C 0.094 176.267 176.300 -0.211 0.000 1.054 80 D CA 1.052 54.957 54.000 -0.159 0.000 0.896 80 D CB 0.464 41.126 40.800 -0.230 0.000 1.118 80 D HN 0.486 nan 8.370 nan 0.000 0.497 81 I N 0.251 120.714 120.570 -0.178 0.000 2.689 81 I HA 0.502 4.647 4.170 -0.041 0.000 0.299 81 I C 0.050 176.079 176.117 -0.146 0.000 1.059 81 I CA -1.064 60.145 61.300 -0.152 0.000 1.055 81 I CB 2.628 40.562 38.000 -0.111 0.000 1.243 81 I HN -0.205 nan 8.210 nan 0.000 0.425 82 G N 6.168 114.897 108.800 -0.119 0.000 2.557 82 G HA2 0.706 4.641 3.960 -0.041 0.000 0.310 82 G HA3 0.706 4.641 3.960 -0.041 0.000 0.310 82 G C -0.953 173.926 174.900 -0.035 0.000 1.328 82 G CA -0.235 44.802 45.100 -0.105 0.000 0.945 82 G HN 0.265 nan 8.290 nan 0.000 0.494 83 I N 1.064 121.602 120.570 -0.053 0.000 2.545 83 I HA 0.782 4.927 4.170 -0.041 0.000 0.292 83 I C 0.172 176.319 176.117 0.049 0.000 1.040 83 I CA -0.549 60.745 61.300 -0.009 0.000 1.068 83 I CB 1.399 39.330 38.000 -0.116 0.000 1.251 83 I HN 0.631 nan 8.210 nan 0.000 0.424 84 S N 3.058 118.855 115.700 0.162 0.000 2.584 84 S HA 0.218 4.664 4.470 -0.041 0.000 0.275 84 S C -0.829 173.872 174.600 0.168 0.000 0.964 84 S CA 0.038 58.357 58.200 0.199 0.000 1.063 84 S CB -0.102 63.233 63.200 0.224 0.000 1.337 84 S HN 0.870 nan 8.310 nan 0.000 0.459 85 A N 1.721 124.484 122.820 -0.095 0.000 2.711 85 A HA 0.365 4.661 4.320 -0.041 0.000 0.242 85 A C 0.260 177.654 177.584 -0.317 0.000 1.607 85 A CA 0.097 51.707 52.037 -0.711 0.000 1.370 85 A CB -1.055 17.124 19.000 -1.367 0.000 0.934 85 A HN 0.646 nan 8.150 nan 0.000 0.628 86 L N 1.851 123.048 121.223 -0.044 0.000 2.290 86 L HA 0.287 4.602 4.340 -0.041 0.000 0.284 86 L C 0.653 177.439 176.870 -0.139 0.000 1.078 86 L CA -0.217 54.563 54.840 -0.100 0.000 0.815 86 L CB 1.346 43.548 42.059 0.237 0.000 1.162 86 L HN 0.566 nan 8.230 nan 0.000 0.435 87 T N 2.396 116.727 114.554 -0.371 0.000 2.909 87 T HA 0.461 4.786 4.350 -0.041 0.000 0.286 87 T C 0.110 174.421 174.700 -0.648 0.000 1.002 87 T CA -0.735 61.041 62.100 -0.540 0.000 1.074 87 T CB 1.307 69.727 68.868 -0.746 0.000 0.984 87 T HN 0.419 nan 8.240 nan 0.000 0.495 88 I N 3.640 123.727 120.570 -0.805 0.000 2.363 88 I HA 0.291 4.436 4.170 -0.041 0.000 0.292 88 I C 0.895 176.661 176.117 -0.583 0.000 1.075 88 I CA -0.315 60.331 61.300 -1.090 0.000 1.333 88 I CB 0.285 37.752 38.000 -0.887 0.000 1.415 88 I HN 0.900 nan 8.210 nan 0.000 0.502 89 T N 3.562 117.861 114.554 -0.424 0.000 2.907 89 T HA 0.435 4.760 4.350 -0.041 0.000 0.292 89 T C -1.787 172.858 174.700 -0.091 0.000 1.043 89 T CA -1.910 60.065 62.100 -0.209 0.000 1.003 89 T CB 2.299 71.082 68.868 -0.141 0.000 1.084 89 T HN 0.239 nan 8.240 nan 0.000 0.483 90 P HA -0.126 nan 4.420 nan 0.000 0.214 90 P C 0.785 178.107 177.300 0.038 0.000 1.163 90 P CA 1.401 64.494 63.100 -0.013 0.000 0.889 90 P CB 0.028 31.717 31.700 -0.019 0.000 0.790 91 D N -0.680 119.771 120.400 0.085 0.000 2.116 91 D HA -0.143 4.472 4.640 -0.041 0.000 0.193 91 D C 2.358 178.758 176.300 0.167 0.000 0.998 91 D CA 1.157 55.280 54.000 0.205 0.000 0.836 91 D CB -0.368 40.620 40.800 0.312 0.000 0.951 91 D HN 0.112 nan 8.370 nan 0.000 0.449 92 R N -0.048 120.499 120.500 0.077 0.000 2.062 92 R HA -0.119 4.196 4.340 -0.041 0.000 0.231 92 R C 2.102 178.358 176.300 -0.074 0.000 1.136 92 R CA 1.277 57.296 56.100 -0.135 0.000 0.948 92 R CB -0.238 30.143 30.300 0.135 0.000 0.845 92 R HN 0.067 nan 8.270 nan 0.000 0.430 93 E N 1.024 121.304 120.200 0.133 0.000 2.331 93 E HA -0.208 4.117 4.350 -0.041 0.000 0.199 93 E C 1.444 178.045 176.600 0.000 0.000 1.008 93 E CA 1.114 57.605 56.400 0.151 0.000 0.843 93 E CB -0.337 29.461 29.700 0.164 0.000 0.761 93 E HN 0.268 nan 8.360 nan 0.000 0.507 94 N N -0.090 118.584 118.700 -0.043 0.000 2.331 94 N HA -0.110 4.605 4.740 -0.041 0.000 0.180 94 N C 1.514 176.928 175.510 -0.160 0.000 1.019 94 N CA 1.744 54.758 53.050 -0.061 0.000 0.881 94 N CB 0.316 38.797 38.487 -0.010 0.000 0.972 94 N HN 0.257 nan 8.380 nan 0.000 0.435 95 V N -1.361 118.387 119.914 -0.277 0.000 3.661 95 V HA 0.289 4.384 4.120 -0.041 0.000 0.271 95 V C 0.802 176.668 176.094 -0.379 0.000 1.315 95 V CA 0.095 62.155 62.300 -0.400 0.000 1.072 95 V CB -0.010 31.442 31.823 -0.619 0.000 0.830 95 V HN 0.080 nan 8.190 nan 0.000 0.443 96 V N -2.867 116.851 119.914 -0.327 0.000 3.159 96 V HA 0.737 4.832 4.120 -0.041 0.000 0.308 96 V C -1.803 174.146 176.094 -0.241 0.000 1.190 96 V CA -0.669 61.447 62.300 -0.307 0.000 1.037 96 V CB 2.201 33.732 31.823 -0.487 0.000 1.060 96 V HN 0.126 nan 8.190 nan 0.000 0.437 97 D N 1.726 121.981 120.400 -0.241 0.000 2.233 97 D HA 0.625 5.240 4.640 -0.041 0.000 0.240 97 D C -0.964 175.188 176.300 -0.246 0.000 1.074 97 D CA 0.315 54.220 54.000 -0.158 0.000 0.838 97 D CB 1.431 42.168 40.800 -0.104 0.000 1.124 97 D HN 0.480 nan 8.370 nan 0.000 0.475 98 F N 0.632 120.561 119.950 -0.035 0.000 2.432 98 F HA 0.294 4.796 4.527 -0.042 0.000 0.329 98 F C 1.498 177.312 175.800 0.024 0.000 1.076 98 F CA -0.642 57.354 58.000 -0.007 0.000 1.018 98 F CB 1.286 40.272 39.000 -0.024 0.000 1.201 98 F HN 0.120 nan 8.300 nan 0.000 0.489 99 T N -2.146 112.593 114.554 0.309 0.000 2.810 99 T HA 0.426 4.751 4.350 -0.041 0.000 0.277 99 T C 0.263 175.084 174.700 0.202 0.000 0.973 99 T CA -0.749 61.490 62.100 0.231 0.000 0.949 99 T CB 0.664 69.696 68.868 0.273 0.000 1.075 99 T HN 0.648 nan 8.240 nan 0.000 0.537 100 T N -0.479 114.166 114.554 0.150 0.000 2.856 100 T HA 0.269 4.594 4.350 -0.041 0.000 0.306 100 T C 0.629 175.402 174.700 0.122 0.000 1.062 100 T CA -1.040 61.120 62.100 0.100 0.000 1.083 100 T CB 0.051 68.964 68.868 0.076 0.000 0.984 100 T HN 0.942 nan 8.240 nan 0.000 0.542 101 R N 0.878 121.403 120.500 0.041 0.000 2.697 101 R HA 0.224 4.540 4.340 -0.041 0.000 0.265 101 R C -0.321 176.056 176.300 0.129 0.000 1.009 101 R CA -0.508 55.593 56.100 0.002 0.000 1.099 101 R CB -0.157 30.088 30.300 -0.092 0.000 0.965 101 R HN 0.830 nan 8.270 nan 0.000 0.428 105 Y N 1.325 121.248 120.300 -0.629 0.000 2.369 105 Y HA 0.531 5.056 4.550 -0.042 0.000 0.337 105 Y C -0.870 174.776 175.900 -0.424 0.000 0.961 105 Y CA -0.070 57.580 58.100 -0.750 0.000 1.186 105 Y CB 0.802 38.584 38.460 -1.131 0.000 1.139 105 Y HN 0.169 nan 8.280 nan 0.000 0.494 106 S N 4.479 119.676 115.700 -0.838 0.000 2.568 106 S HA 0.647 5.092 4.470 -0.041 0.000 0.302 106 S C -0.937 173.164 174.600 -0.831 0.000 1.082 106 S CA -0.932 56.870 58.200 -0.663 0.000 1.009 106 S CB 1.867 64.843 63.200 -0.374 0.000 1.069 106 S HN 0.463 nan 8.310 nan 0.000 0.500 107 V N 1.680 121.260 119.914 -0.557 0.000 2.567 107 V HA 0.757 4.852 4.120 -0.041 0.000 0.289 107 V C 0.805 176.732 176.094 -0.278 0.000 1.049 107 V CA -0.003 62.044 62.300 -0.421 0.000 0.969 107 V CB 1.269 32.958 31.823 -0.225 0.000 0.995 107 V HN 1.067 nan 8.190 nan 0.000 0.471 108 G N 2.769 111.429 108.800 -0.233 0.000 3.015 108 G HA2 0.716 4.651 3.960 -0.041 0.000 0.281 108 G HA3 0.716 4.651 3.960 -0.041 0.000 0.281 108 G C -1.653 173.153 174.900 -0.156 0.000 1.386 108 G CA -0.592 44.405 45.100 -0.171 0.000 0.959 108 G HN 0.558 nan 8.290 nan 0.000 0.522 109 V N 0.085 119.911 119.914 -0.146 0.000 2.638 109 V HA 0.486 4.581 4.120 -0.041 0.000 0.306 109 V C -0.961 175.035 176.094 -0.165 0.000 1.052 109 V CA -0.627 61.574 62.300 -0.166 0.000 0.885 109 V CB 1.727 33.433 31.823 -0.195 0.000 0.999 109 V HN 0.686 nan 8.190 nan 0.000 0.424 110 L N 5.943 127.079 121.223 -0.145 0.000 2.272 110 L HA 0.620 4.935 4.340 -0.041 0.000 0.289 110 L C -0.819 175.930 176.870 -0.202 0.000 1.032 110 L CA 0.184 54.918 54.840 -0.176 0.000 0.810 110 L CB 0.731 42.700 42.059 -0.149 0.000 1.205 110 L HN 0.423 nan 8.230 nan 0.000 0.422 111 L N 4.187 125.206 121.223 -0.339 0.000 2.271 111 L HA 0.602 4.917 4.340 -0.041 0.000 0.265 111 L C -0.162 176.659 176.870 -0.082 0.000 1.013 111 L CA -0.755 53.882 54.840 -0.339 0.000 0.820 111 L CB 1.582 43.170 42.059 -0.785 0.000 1.352 111 L HN 0.618 nan 8.230 nan 0.000 0.443 112 R N 0.822 121.356 120.500 0.057 0.000 2.393 112 R HA 0.357 4.672 4.340 -0.041 0.000 0.310 112 R C -0.324 176.143 176.300 0.277 0.000 0.968 112 R CA -0.803 55.416 56.100 0.199 0.000 0.867 112 R CB 1.049 31.436 30.300 0.145 0.000 1.124 112 R HN 0.449 nan 8.270 nan 0.000 0.450 113 R N 1.861 122.542 120.500 0.301 0.000 2.547 113 R HA -0.063 4.252 4.340 -0.041 0.000 0.269 113 R C 0.888 177.291 176.300 0.172 0.000 0.968 113 R CA 1.563 57.823 56.100 0.266 0.000 1.101 113 R CB 0.084 30.456 30.300 0.119 0.000 0.898 113 R HN 1.080 nan 8.270 nan 0.000 0.416 114 G N 0.527 109.400 108.800 0.121 0.000 2.391 114 G HA2 -0.290 3.645 3.960 -0.041 0.000 0.204 114 G HA3 -0.290 3.645 3.960 -0.041 0.000 0.204 114 G C 0.368 175.324 174.900 0.094 0.000 1.012 114 G CA 0.223 45.371 45.100 0.079 0.000 0.651 114 G HN 0.863 nan 8.290 nan 0.000 0.494 115 T N -0.749 113.923 114.554 0.197 0.000 2.810 115 T HA 0.611 4.936 4.350 -0.041 0.000 0.277 115 T C 0.884 175.670 174.700 0.143 0.000 0.973 115 T CA 0.924 63.144 62.100 0.200 0.000 0.949 115 T CB 1.620 70.651 68.868 0.270 0.000 1.075 115 T HN 1.535 nan 8.240 nan 0.000 0.537 116 S N -0.567 115.214 115.700 0.135 0.000 2.825 116 S HA 0.341 4.786 4.470 -0.041 0.000 0.242 116 S C -0.267 174.394 174.600 0.101 0.000 0.980 116 S CA -0.815 57.421 58.200 0.060 0.000 1.107 116 S CB -0.818 62.388 63.200 0.008 0.000 1.172 116 S HN 0.670 nan 8.310 nan 0.000 0.483 117 I N 2.848 123.540 120.570 0.204 0.000 2.322 117 I HA 0.202 4.347 4.170 -0.041 0.000 0.292 117 I C 1.047 177.240 176.117 0.127 0.000 1.060 117 I CA -0.435 60.935 61.300 0.117 0.000 1.309 117 I CB 1.188 39.225 38.000 0.062 0.000 1.415 117 I HN 0.330 nan 8.210 nan 0.000 0.492 118 Q N 4.205 124.037 119.800 0.053 0.000 2.432 118 Q HA 0.068 4.383 4.340 -0.041 0.000 0.205 118 Q C 0.416 176.420 176.000 0.008 0.000 0.945 118 Q CA 0.212 56.036 55.803 0.035 0.000 0.924 118 Q CB 0.250 28.991 28.738 0.006 0.000 1.016 118 Q HN 0.836 nan 8.270 nan 0.000 0.503 119 S N -1.885 113.802 115.700 -0.023 0.000 2.683 119 S HA 0.263 4.708 4.470 -0.041 0.000 0.269 119 S C 0.222 174.754 174.600 -0.113 0.000 1.165 119 S CA -0.756 57.407 58.200 -0.062 0.000 0.840 119 S CB 0.240 63.403 63.200 -0.062 0.000 1.169 119 S HN -0.007 nan 8.310 nan 0.000 0.490 120 L N 1.168 122.305 121.223 -0.143 0.000 2.217 120 L HA 0.155 4.471 4.340 -0.041 0.000 0.211 120 L C 2.637 179.377 176.870 -0.218 0.000 1.107 120 L CA 1.623 56.337 54.840 -0.210 0.000 0.783 120 L CB -0.755 41.174 42.059 -0.217 0.000 0.919 120 L HN 0.752 nan 8.230 nan 0.000 0.442 121 Q N -0.414 119.291 119.800 -0.159 0.000 2.050 121 Q HA -0.204 4.111 4.340 -0.041 0.000 0.202 121 Q C 1.721 177.656 176.000 -0.108 0.000 0.980 121 Q CA 1.933 57.659 55.803 -0.129 0.000 0.840 121 Q CB -0.133 28.552 28.738 -0.088 0.000 0.898 121 Q HN 0.565 nan 8.270 nan 0.000 0.424 122 D N 0.907 121.251 120.400 -0.093 0.000 2.078 122 D HA -0.159 4.456 4.640 -0.041 0.000 0.193 122 D C 1.843 178.085 176.300 -0.097 0.000 0.990 122 D CA 0.462 54.422 54.000 -0.067 0.000 0.827 122 D CB -0.541 40.234 40.800 -0.042 0.000 0.975 122 D HN 0.100 nan 8.370 nan 0.000 0.451 123 L N 0.997 122.121 121.223 -0.165 0.000 2.151 123 L HA -0.228 4.087 4.340 -0.041 0.000 0.215 123 L C 2.103 178.776 176.870 -0.328 0.000 1.084 123 L CA 1.827 56.495 54.840 -0.286 0.000 0.764 123 L CB -0.820 40.973 42.059 -0.443 0.000 0.891 123 L HN 0.033 nan 8.230 nan 0.000 0.435 124 S N -0.410 115.145 115.700 -0.241 0.000 2.406 124 S HA -0.123 4.322 4.470 -0.041 0.000 0.228 124 S C 1.637 176.245 174.600 0.014 0.000 1.020 124 S CA 0.744 58.881 58.200 -0.106 0.000 0.965 124 S CB -0.057 63.066 63.200 -0.129 0.000 0.798 124 S HN 0.564 nan 8.310 nan 0.000 0.488 125 K N 0.958 121.351 120.400 -0.011 0.000 2.437 125 K HA 0.133 4.429 4.320 -0.041 0.000 0.198 125 K C -0.039 176.582 176.600 0.035 0.000 1.024 125 K CA -0.111 56.185 56.287 0.015 0.000 1.148 125 K CB 0.293 32.791 32.500 -0.003 0.000 0.860 125 K HN 0.563 nan 8.250 nan 0.000 0.515 126 Q N -1.170 118.668 119.800 0.063 0.000 2.421 126 Q HA 0.254 4.569 4.340 -0.041 0.000 0.280 126 Q C 0.249 176.329 176.000 0.134 0.000 1.085 126 Q CA -0.845 55.004 55.803 0.077 0.000 0.807 126 Q CB 1.573 30.347 28.738 0.060 0.000 1.405 126 Q HN -0.004 nan 8.270 nan 0.000 0.419 127 T N -3.668 110.945 114.554 0.097 0.000 2.975 127 T HA 0.137 4.462 4.350 -0.041 0.000 0.261 127 T C 0.284 175.028 174.700 0.072 0.000 0.984 127 T CA 0.300 62.452 62.100 0.085 0.000 0.911 127 T CB -0.071 68.819 68.868 0.037 0.000 1.127 127 T HN 0.518 nan 8.240 nan 0.000 0.514 128 D N 2.078 122.521 120.400 0.071 0.000 2.158 128 D HA -0.021 4.595 4.640 -0.041 0.000 0.197 128 D C 0.689 177.038 176.300 0.081 0.000 0.995 128 D CA 0.969 55.007 54.000 0.064 0.000 0.846 128 D CB 0.113 40.947 40.800 0.057 0.000 0.941 128 D HN 0.472 nan 8.370 nan 0.000 0.456 129 I N 3.508 124.142 120.570 0.108 0.000 2.347 129 I HA 0.152 4.297 4.170 -0.041 0.000 0.283 129 I C -2.228 173.994 176.117 0.174 0.000 1.058 129 I CA -1.967 59.410 61.300 0.127 0.000 1.202 129 I CB 1.582 39.650 38.000 0.114 0.000 1.386 129 I HN -0.258 nan 8.210 nan 0.000 0.475 130 P HA 0.058 nan 4.420 nan 0.000 0.269 130 P C -1.420 175.947 177.300 0.112 0.000 1.209 130 P CA 0.464 63.611 63.100 0.078 0.000 0.776 130 P CB 0.580 32.341 31.700 0.101 0.000 0.876 131 Y N -0.556 119.729 120.300 -0.024 0.000 2.669 131 Y HA 0.901 5.426 4.550 -0.041 0.000 0.335 131 Y C -0.028 175.847 175.900 -0.042 0.000 1.116 131 Y CA -1.125 56.835 58.100 -0.234 0.000 1.081 131 Y CB 1.027 39.378 38.460 -0.182 0.000 1.297 131 Y HN 0.757 nan 8.280 nan 0.000 0.484 132 G N -0.656 108.222 108.800 0.130 0.000 2.342 132 G HA2 0.451 4.387 3.960 -0.041 0.000 0.297 132 G HA3 0.451 4.387 3.960 -0.041 0.000 0.297 132 G C -1.619 173.557 174.900 0.461 0.000 1.313 132 G CA -0.083 45.230 45.100 0.355 0.000 0.830 132 G HN 0.892 nan 8.290 nan 0.000 0.506 133 T N -2.091 112.773 114.554 0.516 0.000 2.565 133 T HA 0.607 4.932 4.350 -0.041 0.000 0.266 133 T C -0.817 174.188 174.700 0.509 0.000 0.905 133 T CA -0.133 62.297 62.100 0.550 0.000 1.122 133 T CB 1.228 70.398 68.868 0.504 0.000 1.437 133 T HN 0.810 nan 8.240 nan 0.000 0.506 134 V N 3.315 123.446 119.914 0.363 0.000 2.488 134 V HA 0.330 4.426 4.120 -0.041 0.000 0.277 134 V C 0.640 176.841 176.094 0.179 0.000 1.046 134 V CA -0.777 61.612 62.300 0.148 0.000 0.986 134 V CB 1.047 32.819 31.823 -0.085 0.000 0.989 134 V HN 0.644 nan 8.190 nan 0.000 0.475 135 L N 5.640 126.880 121.223 0.028 0.000 2.601 135 L HA 0.047 4.363 4.340 -0.041 0.000 0.277 135 L C 0.887 177.608 176.870 -0.247 0.000 1.219 135 L CA 0.971 55.688 54.840 -0.204 0.000 0.915 135 L CB -0.405 41.565 42.059 -0.148 0.000 1.160 135 L HN 0.896 nan 8.230 nan 0.000 0.494 136 D N 1.568 121.581 120.400 -0.646 0.000 3.039 136 D HA -0.182 4.433 4.640 -0.041 0.000 0.222 136 D C 0.800 177.159 176.300 0.098 0.000 1.179 136 D CA 1.254 55.108 54.000 -0.243 0.000 0.880 136 D CB -0.841 39.882 40.800 -0.127 0.000 1.115 136 D HN 0.765 nan 8.370 nan 0.000 0.416 137 S N -1.393 114.447 115.700 0.233 0.000 2.652 137 S HA 0.666 5.111 4.470 -0.041 0.000 0.267 137 S C 1.785 176.589 174.600 0.340 0.000 1.201 137 S CA -0.136 58.282 58.200 0.363 0.000 0.996 137 S CB 1.564 65.136 63.200 0.621 0.000 1.054 137 S HN 0.172 nan 8.310 nan 0.000 0.561 138 A N 0.341 123.311 122.820 0.250 0.000 1.877 138 A HA -0.008 4.287 4.320 -0.041 0.000 0.216 138 A C 2.248 179.929 177.584 0.162 0.000 1.186 138 A CA 1.815 53.920 52.037 0.114 0.000 0.620 138 A CB -1.604 17.357 19.000 -0.065 0.000 0.822 138 A HN 0.769 nan 8.150 nan 0.000 0.443 139 V N -1.306 118.727 119.914 0.199 0.000 2.287 139 V HA -0.315 3.781 4.120 -0.041 0.000 0.248 139 V C 2.354 178.655 176.094 0.345 0.000 1.053 139 V CA 2.199 64.648 62.300 0.247 0.000 1.027 139 V CB -1.210 30.784 31.823 0.284 0.000 0.646 139 V HN 0.689 nan 8.190 nan 0.000 0.447 140 Y N 1.139 121.618 120.300 0.299 0.000 2.114 140 Y HA -0.314 4.211 4.550 -0.042 0.000 0.282 140 Y C 2.791 178.806 175.900 0.190 0.000 1.165 140 Y CA 2.178 60.447 58.100 0.283 0.000 1.148 140 Y CB -0.265 38.363 38.460 0.279 0.000 0.972 140 Y HN 0.252 nan 8.280 nan 0.000 0.504 141 Q N -0.743 119.218 119.800 0.267 0.000 2.002 141 Q HA -0.307 4.008 4.340 -0.041 0.000 0.204 141 Q C 2.222 178.196 176.000 -0.044 0.000 0.988 141 Q CA 2.194 58.045 55.803 0.079 0.000 0.843 141 Q CB -1.164 27.644 28.738 0.117 0.000 0.908 141 Q HN 0.678 nan 8.270 nan 0.000 0.420 142 H N 0.743 119.776 119.070 -0.062 0.000 2.321 142 H HA -0.138 4.393 4.556 -0.041 0.000 0.295 142 H C 2.037 177.237 175.328 -0.213 0.000 1.102 142 H CA 2.125 58.092 56.048 -0.135 0.000 1.266 142 H CB -0.125 29.593 29.762 -0.072 0.000 1.363 142 H HN 0.011 nan 8.280 nan 0.000 0.492 143 V N 0.729 120.639 119.914 -0.007 0.000 2.295 143 V HA -0.209 3.886 4.120 -0.041 0.000 0.246 143 V C 1.998 177.960 176.094 -0.221 0.000 1.049 143 V CA 1.820 64.145 62.300 0.041 0.000 1.024 143 V CB -0.587 31.393 31.823 0.261 0.000 0.648 143 V HN 0.360 nan 8.190 nan 0.000 0.447 147 G N 0.783 109.453 108.800 -0.216 0.000 2.683 147 G HA2 -0.032 3.903 3.960 -0.041 0.000 0.213 147 G HA3 -0.032 3.903 3.960 -0.041 0.000 0.213 147 G C 1.061 175.910 174.900 -0.085 0.000 1.142 147 G CA 0.238 45.333 45.100 -0.008 0.000 0.793 147 G HN -0.015 nan 8.290 nan 0.000 0.534 148 L N 0.390 121.444 121.223 -0.281 0.000 2.463 148 L HA 0.349 4.665 4.340 -0.041 0.000 0.219 148 L C 0.833 177.631 176.870 -0.120 0.000 1.088 148 L CA -0.168 54.541 54.840 -0.218 0.000 0.849 148 L CB -0.349 41.490 42.059 -0.367 0.000 1.012 148 L HN 0.117 nan 8.230 nan 0.000 0.468 149 N N 1.109 119.740 118.700 -0.114 0.000 2.411 149 N HA -0.024 4.691 4.740 -0.041 0.000 0.265 149 N C -1.772 173.714 175.510 -0.041 0.000 1.266 149 N CA -0.864 52.165 53.050 -0.036 0.000 0.889 149 N CB 0.882 39.360 38.487 -0.014 0.000 1.069 149 N HN 0.103 nan 8.380 nan 0.000 0.476 150 P HA 0.021 nan 4.420 nan 0.000 0.234 150 P C 1.001 178.156 177.300 -0.242 0.000 1.175 150 P CA 0.644 63.609 63.100 -0.225 0.000 0.801 150 P CB 0.072 31.559 31.700 -0.356 0.000 0.891 151 F N 1.016 120.945 119.950 -0.035 0.000 2.216 151 F HA -0.017 4.485 4.527 -0.041 0.000 0.300 151 F C 0.969 176.752 175.800 -0.028 0.000 1.085 151 F CA 1.115 59.096 58.000 -0.031 0.000 1.326 151 F CB -0.370 38.608 39.000 -0.037 0.000 1.027 151 F HN -0.078 nan 8.300 nan 0.000 0.497 152 E N -0.425 119.854 120.200 0.132 0.000 2.642 152 E HA 0.207 4.532 4.350 -0.041 0.000 0.284 152 E C -0.684 175.937 176.600 0.035 0.000 1.039 152 E CA -0.335 56.105 56.400 0.067 0.000 0.777 152 E CB 0.734 30.470 29.700 0.060 0.000 1.473 152 E HN 0.046 nan 8.360 nan 0.000 0.388 153 R N 1.989 122.502 120.500 0.022 0.000 2.291 153 R HA 0.055 4.370 4.340 -0.041 0.000 0.333 153 R C -0.320 176.006 176.300 0.043 0.000 1.082 153 R CA -0.214 55.900 56.100 0.023 0.000 0.948 153 R CB 0.210 30.517 30.300 0.012 0.000 1.009 153 R HN 0.318 nan 8.270 nan 0.000 0.460 154 D N 2.308 122.747 120.400 0.065 0.000 2.352 154 D HA -0.002 4.614 4.640 -0.041 0.000 0.245 154 D C 0.252 176.619 176.300 0.111 0.000 1.224 154 D CA 0.165 54.229 54.000 0.107 0.000 0.879 154 D CB 0.923 41.836 40.800 0.189 0.000 1.057 154 D HN 0.282 nan 8.370 nan 0.000 0.491 158 S N 0.142 115.992 115.700 0.250 0.000 2.355 158 S HA -0.085 4.360 4.470 -0.041 0.000 0.222 158 S C 1.093 175.827 174.600 0.224 0.000 1.031 158 S CA 1.154 59.498 58.200 0.240 0.000 0.993 158 S CB -0.099 63.192 63.200 0.153 0.000 0.859 158 S HN 0.202 nan 8.310 nan 0.000 0.453 165 N N 1.697 120.161 118.700 -0.394 0.000 2.320 165 N HA 0.134 4.849 4.740 -0.041 0.000 0.237 165 N C 1.146 176.488 175.510 -0.280 0.000 1.129 165 N CA 0.001 52.828 53.050 -0.372 0.000 0.854 165 N CB -0.034 37.942 38.487 -0.852 0.000 1.083 165 N HN 0.072 nan 8.380 nan 0.000 0.504 166 R N -0.643 119.728 120.500 -0.214 0.000 2.438 166 R HA -0.036 4.279 4.340 -0.041 0.000 0.227 166 R C 0.261 176.501 176.300 -0.101 0.000 1.153 166 R CA 1.138 57.143 56.100 -0.159 0.000 1.059 166 R CB -0.137 30.086 30.300 -0.129 0.000 0.831 166 R HN 0.061 nan 8.270 nan 0.000 0.487 167 S N -1.043 114.610 115.700 -0.078 0.000 2.865 167 S HA 0.101 4.547 4.470 -0.041 0.000 0.229 167 S C -0.677 173.912 174.600 -0.019 0.000 0.759 167 S CA -0.206 57.968 58.200 -0.043 0.000 1.142 167 S CB -0.232 62.951 63.200 -0.030 0.000 1.380 167 S HN 0.534 nan 8.310 nan 0.000 0.525 168 N N 0.725 119.410 118.700 -0.024 0.000 2.926 168 N HA -0.159 4.556 4.740 -0.041 0.000 0.249 168 N C 0.645 176.200 175.510 0.075 0.000 1.100 168 N CA 1.534 54.605 53.050 0.035 0.000 0.777 168 N CB -1.493 37.022 38.487 0.047 0.000 1.112 168 N HN 1.334 nan 8.380 nan 0.000 0.552 169 G N -2.030 106.805 108.800 0.059 0.000 2.213 169 G HA2 -0.346 3.589 3.960 -0.041 0.000 0.236 169 G HA3 -0.346 3.589 3.960 -0.041 0.000 0.236 169 G C 0.991 175.918 174.900 0.046 0.000 0.991 169 G CA 1.149 46.306 45.100 0.096 0.000 0.629 169 G HN 1.228 nan 8.290 nan 0.000 0.517 170 S N 0.314 116.025 115.700 0.018 0.000 2.368 170 S HA 0.030 4.475 4.470 -0.041 0.000 0.224 170 S C 1.718 176.314 174.600 -0.006 0.000 1.029 170 S CA 1.649 59.850 58.200 0.001 0.000 0.988 170 S CB -0.278 62.919 63.200 -0.006 0.000 0.838 170 S HN 0.630 nan 8.310 nan 0.000 0.462 171 E N 2.249 122.446 120.200 -0.006 0.000 2.005 171 E HA -0.116 4.209 4.350 -0.041 0.000 0.198 171 E C 1.346 177.949 176.600 0.005 0.000 1.010 171 E CA 1.435 57.829 56.400 -0.009 0.000 0.825 171 E CB -0.292 29.398 29.700 -0.018 0.000 0.769 171 E HN 0.655 nan 8.360 nan 0.000 0.456 172 N N 0.620 119.350 118.700 0.050 0.000 2.205 172 N HA 0.057 4.772 4.740 -0.041 0.000 0.201 172 N C -0.234 175.413 175.510 0.229 0.000 1.128 172 N CA 0.020 53.163 53.050 0.154 0.000 0.867 172 N CB 0.374 38.970 38.487 0.182 0.000 0.996 172 N HN 0.067 nan 8.380 nan 0.000 0.503 173 N N 1.437 120.222 118.700 0.141 0.000 2.473 173 N HA 0.227 4.943 4.740 -0.041 0.000 0.291 173 N C 0.134 175.667 175.510 0.038 0.000 1.083 173 N CA -0.344 52.807 53.050 0.169 0.000 0.951 173 N CB 2.585 41.173 38.487 0.168 0.000 1.164 173 N HN -0.116 nan 8.380 nan 0.000 0.480 174 V N -0.426 119.504 119.914 0.026 0.000 2.834 174 V HA 0.490 4.585 4.120 -0.041 0.000 0.313 174 V C 1.096 177.149 176.094 -0.068 0.000 1.060 174 V CA -0.781 61.459 62.300 -0.101 0.000 0.989 174 V CB 1.243 32.921 31.823 -0.241 0.000 1.041 174 V HN 0.604 nan 8.190 nan 0.000 0.459 175 L N -1.904 119.267 121.223 -0.086 0.000 2.769 175 L HA 0.700 5.016 4.340 -0.041 0.000 0.240 175 L C 0.058 176.892 176.870 -0.060 0.000 1.163 175 L CA 0.129 54.936 54.840 -0.056 0.000 0.962 175 L CB 0.076 42.110 42.059 -0.042 0.000 1.258 175 L HN 0.640 nan 8.230 nan 0.000 0.513 176 E N -0.037 120.094 120.200 -0.115 0.000 2.372 176 E HA 0.166 4.491 4.350 -0.041 0.000 0.279 176 E C -0.046 176.422 176.600 -0.220 0.000 0.946 176 E CA -0.011 56.323 56.400 -0.109 0.000 0.769 176 E CB 2.296 31.952 29.700 -0.073 0.000 1.230 176 E HN -0.039 nan 8.360 nan 0.000 0.442 177 S N 1.608 117.203 115.700 -0.176 0.000 2.378 177 S HA -0.298 4.147 4.470 -0.041 0.000 0.221 177 S C 1.633 176.080 174.600 -0.254 0.000 1.037 177 S CA 2.472 60.536 58.200 -0.228 0.000 1.069 177 S CB -0.037 63.188 63.200 0.041 0.000 1.006 177 S HN 0.482 nan 8.310 nan 0.000 0.423 178 Q N 1.056 120.801 119.800 -0.091 0.000 2.242 178 Q HA -0.127 4.188 4.340 -0.041 0.000 0.211 178 Q C 2.068 177.980 176.000 -0.147 0.000 0.992 178 Q CA 2.244 58.008 55.803 -0.064 0.000 0.889 178 Q CB -1.052 27.686 28.738 0.000 0.000 0.913 178 Q HN 0.662 nan 8.270 nan 0.000 0.422 179 A N -0.781 121.910 122.820 -0.215 0.000 1.877 179 A HA -0.056 4.239 4.320 -0.041 0.000 0.216 179 A C 2.300 179.667 177.584 -0.361 0.000 1.186 179 A CA 1.725 53.622 52.037 -0.233 0.000 0.620 179 A CB -1.336 17.533 19.000 -0.218 0.000 0.822 179 A HN 0.541 nan 8.150 nan 0.000 0.443 180 G N -0.028 108.356 108.800 -0.694 0.000 2.402 180 G HA2 -0.158 3.777 3.960 -0.041 0.000 0.216 180 G HA3 -0.158 3.777 3.960 -0.041 0.000 0.216 180 G C 1.526 176.077 174.900 -0.583 0.000 1.162 180 G CA 1.077 45.605 45.100 -0.953 0.000 0.777 180 G HN 0.484 nan 8.290 nan 0.000 0.539 181 I N 0.410 120.663 120.570 -0.528 0.000 2.163 181 I HA -0.255 3.890 4.170 -0.041 0.000 0.243 181 I C 2.968 179.110 176.117 0.043 0.000 1.085 181 I CA 1.359 62.566 61.300 -0.154 0.000 1.347 181 I CB -0.403 37.564 38.000 -0.055 0.000 1.044 181 I HN 0.243 nan 8.210 nan 0.000 0.408 182 Q N 0.590 120.418 119.800 0.048 0.000 2.224 182 Q HA -0.231 4.084 4.340 -0.041 0.000 0.203 182 Q C 2.136 178.236 176.000 0.166 0.000 0.970 182 Q CA 1.159 57.066 55.803 0.173 0.000 0.865 182 Q CB -0.156 28.687 28.738 0.175 0.000 0.922 182 Q HN 0.428 nan 8.270 nan 0.000 0.445 183 K N 0.483 120.912 120.400 0.048 0.000 2.217 183 K HA -0.076 4.219 4.320 -0.041 0.000 0.202 183 K C 1.827 178.538 176.600 0.185 0.000 1.051 183 K CA 0.521 56.823 56.287 0.025 0.000 0.952 183 K CB 0.252 32.578 32.500 -0.291 0.000 0.736 183 K HN -0.026 nan 8.250 nan 0.000 0.453 184 V N 1.299 121.380 119.914 0.280 0.000 2.323 184 V HA -0.199 3.896 4.120 -0.041 0.000 0.244 184 V C 2.321 178.578 176.094 0.272 0.000 1.041 184 V CA 1.833 64.332 62.300 0.331 0.000 1.025 184 V CB -0.372 31.638 31.823 0.311 0.000 0.656 184 V HN 0.360 nan 8.190 nan 0.000 0.451 185 K N -0.770 119.777 120.400 0.246 0.000 2.057 185 K HA -0.163 4.132 4.320 -0.041 0.000 0.207 185 K C 1.688 178.016 176.600 -0.452 0.000 1.049 185 K CA 1.750 57.883 56.287 -0.257 0.000 0.931 185 K CB -0.089 32.046 32.500 -0.608 0.000 0.714 185 K HN 0.533 nan 8.250 nan 0.000 0.440 186 Y N -0.801 119.547 120.300 0.080 0.000 2.507 186 Y HA 0.341 4.866 4.550 -0.042 0.000 0.254 186 Y C 0.791 176.715 175.900 0.040 0.000 1.171 186 Y CA -0.082 58.041 58.100 0.038 0.000 1.238 186 Y CB 1.253 39.723 38.460 0.017 0.000 1.148 186 Y HN 0.101 nan 8.280 nan 0.000 0.525 187 G N -0.515 108.375 108.800 0.150 0.000 2.815 187 G HA2 0.182 4.118 3.960 -0.041 0.000 0.305 187 G HA3 0.182 4.118 3.960 -0.041 0.000 0.305 187 G C -1.503 173.479 174.900 0.137 0.000 1.277 187 G CA -0.965 44.210 45.100 0.125 0.000 0.795 187 G HN -0.078 nan 8.290 nan 0.000 0.528 188 N N -0.238 118.546 118.700 0.140 0.000 2.801 188 N HA 0.508 5.224 4.740 -0.041 0.000 0.235 188 N C -1.744 173.921 175.510 0.259 0.000 1.069 188 N CA -0.376 52.769 53.050 0.160 0.000 0.946 188 N CB 0.026 38.584 38.487 0.118 0.000 1.212 188 N HN 0.477 nan 8.380 nan 0.000 0.509 189 Y N 1.175 121.526 120.300 0.086 0.000 2.521 189 Y HA 0.611 5.136 4.550 -0.042 0.000 0.332 189 Y C -1.609 174.365 175.900 0.124 0.000 1.121 189 Y CA -1.143 57.019 58.100 0.103 0.000 1.037 189 Y CB 1.364 39.873 38.460 0.082 0.000 1.330 189 Y HN 0.352 nan 8.280 nan 0.000 0.452 190 A N 5.151 127.763 122.820 -0.346 0.000 2.318 190 A HA 0.662 4.958 4.320 -0.041 0.000 0.324 190 A C -2.107 175.161 177.584 -0.527 0.000 1.170 190 A CA -0.451 51.421 52.037 -0.277 0.000 0.810 190 A CB 0.388 19.306 19.000 -0.137 0.000 1.198 190 A HN 0.582 nan 8.150 nan 0.000 0.484 191 F N 3.831 123.557 119.950 -0.374 0.000 2.388 191 F HA 0.524 5.026 4.527 -0.042 0.000 0.358 191 F C -0.552 175.231 175.800 -0.030 0.000 1.122 191 F CA -1.210 56.672 58.000 -0.195 0.000 1.056 191 F CB 1.447 40.446 39.000 -0.002 0.000 1.155 191 F HN 0.259 nan 8.300 nan 0.000 0.461 192 V N 7.618 127.399 119.914 -0.222 0.000 2.368 192 V HA 0.228 4.323 4.120 -0.041 0.000 0.266 192 V C -0.276 175.642 176.094 -0.294 0.000 1.045 192 V CA -0.288 61.886 62.300 -0.209 0.000 0.899 192 V CB 0.253 32.083 31.823 0.011 0.000 1.006 192 V HN 0.876 nan 8.190 nan 0.000 0.470 193 W N 2.890 123.806 121.300 -0.640 0.000 2.962 193 W HA 0.290 4.925 4.660 -0.041 0.000 0.405 193 W C -0.930 175.440 176.519 -0.249 0.000 1.121 193 W CA -0.808 56.226 57.345 -0.519 0.000 1.164 193 W CB 1.660 30.636 29.460 -0.807 0.000 1.489 193 W HN 0.459 nan 8.180 nan 0.000 0.599 194 D N 1.748 121.722 120.400 -0.710 0.000 2.472 194 D HA 0.138 4.753 4.640 -0.041 0.000 0.248 194 D C 0.918 177.115 176.300 -0.171 0.000 1.174 194 D CA 0.987 54.697 54.000 -0.484 0.000 0.883 194 D CB 1.681 42.253 40.800 -0.378 0.000 1.149 194 D HN 0.458 nan 8.370 nan 0.000 0.488 195 A N 4.560 127.236 122.820 -0.240 0.000 1.933 195 A HA -0.065 4.231 4.320 -0.041 0.000 0.218 195 A C 2.178 179.759 177.584 -0.005 0.000 1.175 195 A CA 1.961 53.920 52.037 -0.130 0.000 0.628 195 A CB -0.619 18.252 19.000 -0.214 0.000 0.814 195 A HN 0.710 nan 8.150 nan 0.000 0.444 196 A N -0.595 122.246 122.820 0.035 0.000 1.877 196 A HA 0.008 4.303 4.320 -0.041 0.000 0.216 196 A C 2.239 180.126 177.584 0.504 0.000 1.186 196 A CA 1.772 53.891 52.037 0.136 0.000 0.620 196 A CB -0.936 18.195 19.000 0.217 0.000 0.822 196 A HN 0.379 nan 8.150 nan 0.000 0.443 197 V N 0.197 120.400 119.914 0.481 0.000 2.295 197 V HA -0.253 3.842 4.120 -0.041 0.000 0.246 197 V C 2.557 178.916 176.094 0.441 0.000 1.049 197 V CA 1.982 64.596 62.300 0.522 0.000 1.024 197 V CB -0.766 31.375 31.823 0.530 0.000 0.648 197 V HN 0.569 nan 8.190 nan 0.000 0.447 198 L N -0.252 121.167 121.223 0.327 0.000 2.131 198 L HA -0.177 4.139 4.340 -0.041 0.000 0.210 198 L C 2.579 179.573 176.870 0.206 0.000 1.092 198 L CA 1.500 56.471 54.840 0.219 0.000 0.759 198 L CB -0.500 41.626 42.059 0.112 0.000 0.903 198 L HN 0.375 nan 8.230 nan 0.000 0.435 199 E N -0.090 120.275 120.200 0.275 0.000 2.047 199 E HA -0.273 4.053 4.350 -0.041 0.000 0.191 199 E C 2.079 178.928 176.600 0.415 0.000 0.987 199 E CA 1.346 57.938 56.400 0.320 0.000 0.799 199 E CB -0.325 29.568 29.700 0.323 0.000 0.752 199 E HN 0.392 nan 8.360 nan 0.000 0.449 200 Y N -0.018 120.494 120.300 0.353 0.000 2.224 200 Y HA -0.154 4.372 4.550 -0.040 0.000 0.289 200 Y C 1.990 177.989 175.900 0.166 0.000 1.146 200 Y CA 1.341 59.546 58.100 0.175 0.000 1.182 200 Y CB -0.303 38.201 38.460 0.074 0.000 0.983 200 Y HN -0.034 nan 8.280 nan 0.000 0.524 201 V N -0.052 119.974 119.914 0.188 0.000 2.453 201 V HA -0.251 3.845 4.120 -0.041 0.000 0.247 201 V C 2.595 178.783 176.094 0.156 0.000 1.048 201 V CA 1.486 63.851 62.300 0.109 0.000 1.049 201 V CB -1.377 30.518 31.823 0.120 0.000 0.672 201 V HN 0.519 nan 8.190 nan 0.000 0.457 202 A N 0.225 123.145 122.820 0.168 0.000 1.845 202 A HA -0.173 4.122 4.320 -0.041 0.000 0.215 202 A C 2.162 179.853 177.584 0.179 0.000 1.195 202 A CA 1.930 54.104 52.037 0.228 0.000 0.616 202 A CB -0.569 18.547 19.000 0.194 0.000 0.832 202 A HN 0.439 nan 8.150 nan 0.000 0.443 203 I N 0.431 121.079 120.570 0.131 0.000 2.068 203 I HA -0.327 3.819 4.170 -0.041 0.000 0.238 203 I C 1.257 177.381 176.117 0.011 0.000 1.046 203 I CA 1.679 63.028 61.300 0.080 0.000 1.306 203 I CB -0.486 37.567 38.000 0.089 0.000 1.023 203 I HN 0.356 nan 8.210 nan 0.000 0.399 204 N N 1.092 119.736 118.700 -0.092 0.000 2.485 204 N HA -0.043 4.672 4.740 -0.041 0.000 0.199 204 N C -0.156 175.326 175.510 -0.046 0.000 1.236 204 N CA 0.257 53.230 53.050 -0.128 0.000 0.852 204 N CB -0.580 37.704 38.487 -0.338 0.000 1.018 204 N HN 0.374 nan 8.380 nan 0.000 0.457 205 D N 1.018 121.436 120.400 0.031 0.000 2.371 205 D HA 0.104 4.719 4.640 -0.041 0.000 0.256 205 D C -1.456 174.837 176.300 -0.012 0.000 1.193 205 D CA -1.697 52.327 54.000 0.041 0.000 0.881 205 D CB 1.379 42.224 40.800 0.075 0.000 1.143 205 D HN -0.052 nan 8.370 nan 0.000 0.473 206 P HA -0.092 nan 4.420 nan 0.000 0.220 206 P C -0.081 177.198 177.300 -0.035 0.000 1.144 206 P CA 1.002 64.089 63.100 -0.021 0.000 0.800 206 P CB 0.271 31.965 31.700 -0.010 0.000 0.772 207 D N -3.413 116.945 120.400 -0.069 0.000 2.474 207 D HA 0.088 4.703 4.640 -0.041 0.000 0.213 207 D C 0.033 176.283 176.300 -0.084 0.000 1.120 207 D CA 0.048 53.999 54.000 -0.081 0.000 0.836 207 D CB -0.170 40.559 40.800 -0.118 0.000 1.019 207 D HN -0.017 nan 8.370 nan 0.000 0.507 208 C N 2.141 121.396 119.300 -0.074 0.000 4.056 208 C HA -0.135 4.300 4.460 -0.041 0.000 0.302 208 C C 1.905 176.859 174.990 -0.060 0.000 1.356 208 C CA 0.705 59.707 59.018 -0.028 0.000 2.074 208 C CB -2.776 24.966 27.740 0.004 0.000 1.328 208 C HN 0.404 nan 8.230 nan 0.000 0.684 209 S N -2.329 113.244 115.700 -0.211 0.000 2.535 209 S HA 0.337 4.782 4.470 -0.041 0.000 0.214 209 S C 0.127 174.620 174.600 -0.178 0.000 0.980 209 S CA 0.112 58.150 58.200 -0.270 0.000 0.907 209 S CB 0.134 63.040 63.200 -0.490 0.000 0.790 209 S HN 0.668 nan 8.310 nan 0.000 0.510 210 F N 1.731 121.714 119.950 0.056 0.000 2.483 210 F HA 0.650 5.152 4.527 -0.042 0.000 0.329 210 F C -0.365 175.537 175.800 0.170 0.000 1.064 210 F CA -1.552 56.491 58.000 0.072 0.000 0.986 210 F CB 1.468 40.496 39.000 0.046 0.000 1.218 210 F HN 0.240 nan 8.300 nan 0.000 0.484 211 Y N -0.041 120.415 120.300 0.260 0.000 2.480 211 Y HA 0.546 5.071 4.550 -0.042 0.000 0.329 211 Y C -0.977 174.977 175.900 0.091 0.000 1.127 211 Y CA -1.350 56.832 58.100 0.137 0.000 1.037 211 Y CB 0.857 39.374 38.460 0.095 0.000 1.320 211 Y HN 0.642 nan 8.280 nan 0.000 0.446 212 T N 1.120 115.793 114.554 0.197 0.000 2.938 212 T HA 0.922 5.247 4.350 -0.041 0.000 0.285 212 T C -0.947 173.816 174.700 0.106 0.000 1.028 212 T CA -0.583 61.537 62.100 0.034 0.000 1.005 212 T CB 1.653 70.541 68.868 0.033 0.000 1.157 212 T HN 0.773 nan 8.240 nan 0.000 0.550 217 V N 0.114 119.977 119.914 -0.086 0.000 3.369 217 V HA 0.968 5.063 4.120 -0.041 0.000 0.309 217 V C 0.243 176.268 176.094 -0.115 0.000 1.069 217 V CA -0.614 61.635 62.300 -0.086 0.000 1.042 217 V CB 0.615 32.408 31.823 -0.050 0.000 1.192 217 V HN 1.721 nan 8.190 nan 0.000 0.447 218 A N 0.876 123.628 122.820 -0.113 0.000 2.343 218 A HA 0.722 5.018 4.320 -0.041 0.000 0.316 218 A C -0.024 177.496 177.584 -0.107 0.000 1.104 218 A CA -0.015 51.941 52.037 -0.135 0.000 0.768 218 A CB 1.298 20.200 19.000 -0.163 0.000 1.213 218 A HN 1.050 nan 8.150 nan 0.000 0.456 219 D N 1.383 121.717 120.400 -0.109 0.000 2.433 219 D HA 0.148 4.763 4.640 -0.041 0.000 0.211 219 D C 0.493 176.710 176.300 -0.138 0.000 1.114 219 D CA 0.167 54.107 54.000 -0.101 0.000 0.837 219 D CB 0.414 41.170 40.800 -0.073 0.000 0.984 219 D HN 0.523 nan 8.370 nan 0.000 0.505 220 R N -1.194 119.209 120.500 -0.162 0.000 2.906 220 R HA 0.774 5.090 4.340 -0.041 0.000 0.258 220 R C -0.515 175.607 176.300 -0.297 0.000 1.156 220 R CA -1.058 54.893 56.100 -0.249 0.000 0.996 220 R CB 1.984 32.076 30.300 -0.347 0.000 1.259 220 R HN 0.041 nan 8.270 nan 0.000 0.462 221 G N 0.211 108.763 108.800 -0.413 0.000 2.742 221 G HA2 0.474 4.410 3.960 -0.041 0.000 0.296 221 G HA3 0.474 4.410 3.960 -0.041 0.000 0.296 221 G C -1.799 172.774 174.900 -0.545 0.000 1.436 221 G CA -0.574 44.257 45.100 -0.449 0.000 0.928 221 G HN 0.274 nan 8.290 nan 0.000 0.520 222 Y N 0.257 120.314 120.300 -0.405 0.000 2.335 222 Y HA 0.560 5.086 4.550 -0.041 0.000 0.331 222 Y C 1.106 176.646 175.900 -0.600 0.000 1.094 222 Y CA 0.415 58.189 58.100 -0.544 0.000 1.253 222 Y CB 1.741 39.807 38.460 -0.658 0.000 1.203 222 Y HN 0.689 nan 8.280 nan 0.000 0.508 223 G N 2.262 111.012 108.800 -0.083 0.000 2.605 223 G HA2 0.643 4.578 3.960 -0.041 0.000 0.296 223 G HA3 0.643 4.578 3.960 -0.041 0.000 0.296 223 G C -1.442 173.816 174.900 0.598 0.000 1.304 223 G CA -1.057 44.196 45.100 0.255 0.000 0.941 223 G HN 0.578 nan 8.290 nan 0.000 0.475 224 I N 1.652 122.558 120.570 0.561 0.000 2.337 224 I HA 0.389 4.534 4.170 -0.041 0.000 0.291 224 I C 0.865 177.105 176.117 0.204 0.000 1.046 224 I CA -0.359 61.151 61.300 0.350 0.000 1.324 224 I CB 1.355 39.502 38.000 0.246 0.000 1.409 224 I HN 0.505 nan 8.210 nan 0.000 0.494 225 A N 8.098 130.906 122.820 -0.021 0.000 2.327 225 A HA 0.789 5.084 4.320 -0.041 0.000 0.283 225 A C -0.419 176.993 177.584 -0.287 0.000 1.127 225 A CA -0.247 51.502 52.037 -0.481 0.000 0.810 225 A CB 0.617 19.257 19.000 -0.600 0.000 1.066 225 A HN 0.720 nan 8.150 nan 0.000 0.492 226 L N 0.513 121.535 121.223 -0.335 0.000 2.277 226 L HA 0.477 4.792 4.340 -0.041 0.000 0.254 226 L C 0.138 176.860 176.870 -0.245 0.000 1.044 226 L CA -1.047 53.647 54.840 -0.243 0.000 0.842 226 L CB 1.973 43.904 42.059 -0.214 0.000 1.422 226 L HN 0.913 nan 8.230 nan 0.000 0.422 227 Q N -0.293 119.398 119.800 -0.183 0.000 2.259 227 Q HA 0.235 4.550 4.340 -0.041 0.000 0.249 227 Q C -0.426 175.514 176.000 -0.101 0.000 0.914 227 Q CA -0.744 54.974 55.803 -0.141 0.000 0.904 227 Q CB 1.119 29.797 28.738 -0.099 0.000 1.213 227 Q HN 0.489 nan 8.270 nan 0.000 0.428 228 H N 1.987 120.949 119.070 -0.180 0.000 3.199 228 H HA -0.040 4.491 4.556 -0.041 0.000 0.267 228 H C 1.194 176.456 175.328 -0.109 0.000 0.848 228 H CA 2.224 58.185 56.048 -0.145 0.000 1.426 228 H CB -0.302 29.377 29.762 -0.139 0.000 1.350 228 H HN 1.004 nan 8.280 nan 0.000 0.527 229 G N 3.255 111.794 108.800 -0.434 0.000 2.143 229 G HA2 -0.315 3.621 3.960 -0.041 0.000 0.248 229 G HA3 -0.315 3.621 3.960 -0.041 0.000 0.248 229 G C 0.468 175.239 174.900 -0.216 0.000 0.991 229 G CA 0.534 45.407 45.100 -0.378 0.000 0.689 229 G HN 1.017 nan 8.290 nan 0.000 0.522 230 S N 0.332 115.930 115.700 -0.169 0.000 2.552 230 S HA 0.371 4.817 4.470 -0.041 0.000 0.289 230 S C -0.067 174.443 174.600 -0.150 0.000 1.304 230 S CA 0.096 58.224 58.200 -0.120 0.000 1.063 230 S CB 0.992 64.119 63.200 -0.122 0.000 0.848 230 S HN 0.132 nan 8.310 nan 0.000 0.499 231 P HA 0.070 nan 4.420 nan 0.000 0.229 231 P C 0.004 177.018 177.300 -0.476 0.000 1.160 231 P CA 0.798 63.692 63.100 -0.343 0.000 0.777 231 P CB 0.011 31.442 31.700 -0.449 0.000 0.814 232 Y N -1.204 118.860 120.300 -0.393 0.000 2.511 232 Y HA 0.164 4.686 4.550 -0.047 0.000 0.279 232 Y C 2.488 178.013 175.900 -0.626 0.000 1.157 232 Y CA -0.041 57.674 58.100 -0.641 0.000 1.300 232 Y CB -0.511 37.219 38.460 -1.216 0.000 1.052 232 Y HN -0.160 nan 8.280 nan 0.000 0.529 233 R N 0.977 121.326 120.500 -0.252 0.000 2.103 233 R HA -0.230 4.085 4.340 -0.041 0.000 0.234 233 R C 1.920 178.214 176.300 -0.010 0.000 1.132 233 R CA 2.267 58.292 56.100 -0.126 0.000 0.925 233 R CB -0.636 29.610 30.300 -0.090 0.000 0.842 233 R HN 0.316 nan 8.270 nan 0.000 0.430 234 D N -0.200 120.185 120.400 -0.025 0.000 2.103 234 D HA -0.143 4.472 4.640 -0.041 0.000 0.190 234 D C 1.944 178.291 176.300 0.078 0.000 0.997 234 D CA 1.853 55.864 54.000 0.019 0.000 0.833 234 D CB -0.058 40.735 40.800 -0.011 0.000 0.961 234 D HN 0.154 nan 8.370 nan 0.000 0.447 235 V N 0.739 120.709 119.914 0.094 0.000 2.469 235 V HA -0.224 3.871 4.120 -0.041 0.000 0.251 235 V C 2.434 178.724 176.094 0.327 0.000 1.064 235 V CA 1.123 63.535 62.300 0.187 0.000 1.066 235 V CB -0.690 31.259 31.823 0.210 0.000 0.667 235 V HN 0.114 nan 8.190 nan 0.000 0.461 236 F N 0.942 120.930 119.950 0.064 0.000 2.186 236 F HA -0.097 4.407 4.527 -0.037 0.000 0.299 236 F C 2.673 178.491 175.800 0.031 0.000 1.090 236 F CA 1.351 59.386 58.000 0.059 0.000 1.307 236 F CB -1.073 37.965 39.000 0.064 0.000 1.019 236 F HN 0.087 nan 8.300 nan 0.000 0.489 237 S N -0.597 115.243 115.700 0.233 0.000 2.383 237 S HA -0.188 4.257 4.470 -0.041 0.000 0.227 237 S C 1.965 176.608 174.600 0.071 0.000 1.026 237 S CA 0.865 59.146 58.200 0.134 0.000 0.981 237 S CB -0.314 62.952 63.200 0.109 0.000 0.818 237 S HN 0.433 nan 8.310 nan 0.000 0.472 238 Q N 0.512 120.348 119.800 0.060 0.000 2.077 238 Q HA -0.169 4.146 4.340 -0.041 0.000 0.206 238 Q C 2.364 178.332 176.000 -0.054 0.000 0.989 238 Q CA 1.521 57.330 55.803 0.009 0.000 0.853 238 Q CB -0.166 28.580 28.738 0.013 0.000 0.907 238 Q HN 0.386 nan 8.270 nan 0.000 0.418 239 R N 0.386 120.826 120.500 -0.100 0.000 2.193 239 R HA -0.013 4.302 4.340 -0.041 0.000 0.213 239 R C 1.940 178.169 176.300 -0.119 0.000 1.055 239 R CA 0.537 56.512 56.100 -0.208 0.000 0.995 239 R CB 0.047 30.132 30.300 -0.359 0.000 0.893 239 R HN 0.218 nan 8.270 nan 0.000 0.459 240 I N 0.264 120.804 120.570 -0.050 0.000 2.286 240 I HA -0.227 3.918 4.170 -0.041 0.000 0.245 240 I C 1.536 177.665 176.117 0.019 0.000 1.104 240 I CA 0.482 61.779 61.300 -0.005 0.000 1.397 240 I CB -0.205 37.830 38.000 0.059 0.000 1.072 240 I HN 0.170 nan 8.210 nan 0.000 0.417 241 L N 0.610 121.843 121.223 0.017 0.000 2.013 241 L HA -0.237 4.079 4.340 -0.041 0.000 0.212 241 L C 2.574 179.447 176.870 0.004 0.000 1.073 241 L CA 1.817 56.668 54.840 0.019 0.000 0.753 241 L CB -1.173 40.894 42.059 0.013 0.000 0.890 241 L HN 0.233 nan 8.230 nan 0.000 0.432 242 E N -0.367 119.816 120.200 -0.028 0.000 2.038 242 E HA -0.194 4.132 4.350 -0.041 0.000 0.195 242 E C 2.355 178.947 176.600 -0.014 0.000 1.000 242 E CA 1.172 57.550 56.400 -0.036 0.000 0.803 242 E CB -0.385 29.258 29.700 -0.095 0.000 0.750 242 E HN 0.422 nan 8.360 nan 0.000 0.448 243 L N 0.865 122.077 121.223 -0.019 0.000 2.127 243 L HA -0.256 4.059 4.340 -0.041 0.000 0.211 243 L C 2.609 179.509 176.870 0.050 0.000 1.089 243 L CA 1.320 56.167 54.840 0.013 0.000 0.757 243 L CB -0.452 41.609 42.059 0.004 0.000 0.899 243 L HN 0.183 nan 8.230 nan 0.000 0.434 244 Q N -0.396 119.438 119.800 0.057 0.000 1.994 244 Q HA -0.202 4.113 4.340 -0.041 0.000 0.198 244 Q C 2.121 178.153 176.000 0.053 0.000 0.976 244 Q CA 1.120 56.968 55.803 0.075 0.000 0.828 244 Q CB -0.232 28.552 28.738 0.077 0.000 0.894 244 Q HN 0.535 nan 8.270 nan 0.000 0.432 245 Q N 0.699 120.521 119.800 0.037 0.000 2.364 245 Q HA -0.070 4.245 4.340 -0.041 0.000 0.209 245 Q C 1.026 177.043 176.000 0.028 0.000 0.977 245 Q CA 1.181 57.001 55.803 0.028 0.000 0.885 245 Q CB 0.139 28.888 28.738 0.020 0.000 0.941 245 Q HN 0.252 nan 8.270 nan 0.000 0.464 246 S N -1.645 114.074 115.700 0.031 0.000 2.526 246 S HA 0.355 4.800 4.470 -0.041 0.000 0.245 246 S C 1.152 175.777 174.600 0.042 0.000 1.103 246 S CA 0.002 58.221 58.200 0.032 0.000 1.095 246 S CB 0.537 63.753 63.200 0.027 0.000 0.826 246 S HN 0.433 nan 8.310 nan 0.000 0.468 247 G N 1.462 110.291 108.800 0.048 0.000 2.279 247 G HA2 -0.358 3.578 3.960 -0.041 0.000 0.269 247 G HA3 -0.358 3.578 3.960 -0.041 0.000 0.269 247 G C 0.182 175.129 174.900 0.079 0.000 0.992 247 G CA 1.003 46.139 45.100 0.060 0.000 0.656 247 G HN 0.612 nan 8.290 nan 0.000 0.551 251 I N 1.537 122.229 120.570 0.203 0.000 2.233 251 I HA -0.114 4.031 4.170 -0.041 0.000 0.243 251 I C 2.384 178.654 176.117 0.254 0.000 1.093 251 I CA 0.893 62.318 61.300 0.209 0.000 1.380 251 I CB -0.056 38.031 38.000 0.144 0.000 1.067 251 I HN -0.062 nan 8.210 nan 0.000 0.413 252 L N 0.658 122.059 121.223 0.297 0.000 2.187 252 L HA -0.231 4.084 4.340 -0.041 0.000 0.213 252 L C 2.525 179.774 176.870 0.632 0.000 1.100 252 L CA 1.347 56.438 54.840 0.419 0.000 0.765 252 L CB -0.561 41.740 42.059 0.403 0.000 0.904 252 L HN 0.258 nan 8.230 nan 0.000 0.437 253 K N -0.677 120.059 120.400 0.560 0.000 2.228 253 K HA -0.179 4.116 4.320 -0.041 0.000 0.202 253 K C 2.074 178.976 176.600 0.504 0.000 1.051 253 K CA 0.796 57.385 56.287 0.503 0.000 0.960 253 K CB -0.016 32.653 32.500 0.282 0.000 0.743 253 K HN 0.404 nan 8.250 nan 0.000 0.458 254 H N 0.020 119.240 119.070 0.250 0.000 2.547 254 H HA -0.007 4.524 4.556 -0.041 0.000 0.272 254 H C 1.897 177.280 175.328 0.092 0.000 0.989 254 H CA 0.538 56.688 56.048 0.169 0.000 1.214 254 H CB 0.486 30.311 29.762 0.106 0.000 1.389 254 H HN 0.091 nan 8.280 nan 0.000 0.577 255 K N 0.368 120.809 120.400 0.068 0.000 2.057 255 K HA -0.146 4.149 4.320 -0.041 0.000 0.206 255 K C 0.674 176.960 176.600 -0.524 0.000 1.050 255 K CA 1.617 57.720 56.287 -0.307 0.000 0.935 255 K CB 0.042 32.337 32.500 -0.343 0.000 0.715 255 K HN 0.319 nan 8.250 nan 0.000 0.439 256 W N -1.232 119.975 121.300 -0.154 0.000 3.127 256 W HA 0.242 4.872 4.660 -0.049 0.000 0.344 256 W C -0.145 176.059 176.519 -0.524 0.000 1.151 256 W CA -0.748 56.319 57.345 -0.463 0.000 1.765 256 W CB 0.528 29.404 29.460 -0.973 0.000 1.085 256 W HN 0.028 nan 8.180 nan 0.000 0.596 257 W N 1.244 122.667 121.300 0.206 0.000 1.485 257 W HA 0.248 4.883 4.660 -0.043 0.000 0.305 257 W C -2.063 174.576 176.519 0.200 0.000 0.879 257 W CA -1.625 55.821 57.345 0.168 0.000 1.822 257 W CB 0.228 29.732 29.460 0.074 0.000 1.990 257 W HN -0.124 nan 8.180 nan 0.000 0.441 258 P HA -0.038 nan 4.420 nan 0.000 0.214 258 P C 0.714 178.192 177.300 0.297 0.000 1.162 258 P CA 2.673 66.028 63.100 0.426 0.000 0.874 258 P CB 0.630 32.421 31.700 0.153 0.000 0.784 259 K N 0.000 120.530 120.400 0.216 0.000 2.780 259 K HA 0.000 4.295 4.320 -0.041 0.000 0.191 259 K CA 0.000 nan 56.287 nan 0.000 0.838 259 K CB 0.000 nan 32.500 nan 0.000 1.064 259 K HN 0.000 nan 8.250 nan 0.000 0.543