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 1uxh_1_B DATA FIRST_RESID 2 DATA SEQUENCE RKKISIIGAG FVGSTTAHWL AAKELGDIVL LDIVEGVPQG KALDLYEASP DATA SEQUENCE IEGFDVRVTG TNNYADTANS DVIVVTSGAP RKPGMSREDL IKVNADITRA DATA SEQUENCE CISQAAPLSP NAVIIMVNNP LDAMTYLAAE VSGFPKERVI GQAGVLDAAR DATA SEQUENCE YRTFIAMEAG VSVQDVQAML MGGHGDEMVP LPRFSTISGI PVSEFIAPDR DATA SEQUENCE LAQIVERTRK GGGEIVNLLK TGSAYYAPAA ATAQMVEAVL KDKKRVMPVA DATA SEQUENCE AYLTGQYGLN DIYFGVPVIL GAGGVEKILE LPLNEEEMAL LNASAKAVRA DATA SEQUENCE TLDTLKSL 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.308 176.300 0.013 0.000 0.893 2 R CA 0.000 56.108 56.100 0.014 0.000 0.921 2 R CB 0.000 30.308 30.300 0.014 0.000 0.687 3 K N 1.864 122.271 120.400 0.011 0.000 2.319 3 K HA 0.144 4.464 4.320 -0.000 0.000 0.265 3 K C -0.346 176.261 176.600 0.012 0.000 1.000 3 K CA 0.099 56.393 56.287 0.011 0.000 0.943 3 K CB 0.677 33.183 32.500 0.010 0.000 0.950 3 K HN 0.419 nan 8.250 nan 0.000 0.485 4 K N 2.432 122.842 120.400 0.015 0.000 2.376 4 K HA 0.420 4.740 4.320 -0.000 0.000 0.257 4 K C -0.943 175.668 176.600 0.019 0.000 0.939 4 K CA -0.480 55.817 56.287 0.017 0.000 0.809 4 K CB 0.806 33.319 32.500 0.022 0.000 1.121 4 K HN 0.458 nan 8.250 nan 0.000 0.425 5 I N 2.632 123.211 120.570 0.014 0.000 2.447 5 I HA 0.198 4.368 4.170 -0.000 0.000 0.287 5 I C -0.647 175.478 176.117 0.015 0.000 1.023 5 I CA -0.661 60.648 61.300 0.016 0.000 1.083 5 I CB 2.184 40.189 38.000 0.009 0.000 1.245 5 I HN 0.459 nan 8.210 nan 0.000 0.434 6 S N 6.809 122.522 115.700 0.022 0.000 2.437 6 S HA 0.615 5.085 4.470 -0.000 0.000 0.305 6 S C -0.257 174.352 174.600 0.015 0.000 1.109 6 S CA -0.458 57.753 58.200 0.019 0.000 1.099 6 S CB 1.115 64.336 63.200 0.036 0.000 1.004 6 S HN 0.360 nan 8.310 nan 0.000 0.475 7 I N 4.275 124.846 120.570 0.002 0.000 2.354 7 I HA 0.312 4.482 4.170 -0.000 0.000 0.286 7 I C -0.731 175.379 176.117 -0.012 0.000 1.007 7 I CA -0.578 60.722 61.300 0.000 0.000 1.167 7 I CB 0.989 38.990 38.000 0.001 0.000 1.320 7 I HN 0.393 nan 8.210 nan 0.000 0.458 8 I N 5.800 126.371 120.570 0.002 0.000 2.291 8 I HA 0.418 4.588 4.170 -0.000 0.000 0.292 8 I C 0.794 176.908 176.117 -0.004 0.000 1.064 8 I CA -0.302 60.998 61.300 0.001 0.000 1.269 8 I CB 0.026 38.068 38.000 0.069 0.000 1.418 8 I HN 0.839 nan 8.210 nan 0.000 0.485 9 G N 4.873 113.655 108.800 -0.030 0.000 3.017 9 G HA2 0.100 4.059 3.960 -0.000 0.000 0.680 9 G HA3 0.100 4.059 3.960 -0.000 0.000 0.680 9 G C 0.057 174.935 174.900 -0.037 0.000 1.179 9 G CA -0.360 44.724 45.100 -0.025 0.000 1.142 9 G HN 0.949 nan 8.290 nan 0.000 0.489 10 A N 1.425 124.209 122.820 -0.060 0.000 2.929 10 A HA 0.716 5.036 4.320 -0.000 0.000 0.279 10 A C 1.539 179.052 177.584 -0.119 0.000 1.418 10 A CA 1.251 53.242 52.037 -0.077 0.000 1.035 10 A CB -0.308 18.643 19.000 -0.081 0.000 1.047 10 A HN 1.898 nan 8.150 nan 0.000 0.609 11 G N -0.873 107.863 108.800 -0.106 0.000 2.666 11 G HA2 0.396 4.356 3.960 -0.000 0.000 0.207 11 G HA3 0.396 4.356 3.960 -0.000 0.000 0.207 11 G C 0.640 175.396 174.900 -0.239 0.000 1.481 11 G CA -0.369 44.626 45.100 -0.175 0.000 1.071 11 G HN 0.190 nan 8.290 nan 0.000 0.572 12 F N -0.586 119.238 119.950 -0.209 0.000 2.046 12 F HA -0.113 4.414 4.527 -0.000 0.000 0.297 12 F C 2.978 178.656 175.800 -0.204 0.000 1.123 12 F CA 1.521 59.290 58.000 -0.385 0.000 1.199 12 F CB -0.670 37.972 39.000 -0.597 0.000 0.972 12 F HN 0.005 nan 8.300 nan 0.000 0.474 13 V N -0.268 119.729 119.914 0.137 0.000 2.307 13 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 13 V C 2.667 178.817 176.094 0.093 0.000 1.045 13 V CA 1.893 64.281 62.300 0.147 0.000 1.024 13 V CB -1.585 30.314 31.823 0.126 0.000 0.651 13 V HN 0.484 nan 8.190 nan 0.000 0.449 14 G N 0.666 109.492 108.800 0.043 0.000 2.491 14 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.218 14 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.218 14 G C 1.911 176.822 174.900 0.017 0.000 1.180 14 G CA 1.704 46.817 45.100 0.022 0.000 0.774 14 G HN 0.641 nan 8.290 nan 0.000 0.562 15 S N 0.017 115.703 115.700 -0.024 0.000 2.382 15 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 15 S C 2.237 176.856 174.600 0.032 0.000 1.027 15 S CA 2.105 60.288 58.200 -0.027 0.000 0.991 15 S CB -0.890 62.249 63.200 -0.102 0.000 0.823 15 S HN 0.288 nan 8.310 nan 0.000 0.469 16 T N 1.870 116.458 114.554 0.057 0.000 2.915 16 T HA -0.035 4.315 4.350 -0.000 0.000 0.269 16 T C 1.877 176.681 174.700 0.173 0.000 1.071 16 T CA 1.707 63.868 62.100 0.101 0.000 1.132 16 T CB -0.821 68.149 68.868 0.170 0.000 0.878 16 T HN 0.561 nan 8.240 nan 0.000 0.479 17 T N 2.023 116.696 114.554 0.198 0.000 2.777 17 T HA 0.022 4.372 4.350 -0.000 0.000 0.266 17 T C 2.484 177.286 174.700 0.170 0.000 1.040 17 T CA 1.055 63.296 62.100 0.234 0.000 1.141 17 T CB -0.548 68.401 68.868 0.135 0.000 0.868 17 T HN 0.438 nan 8.240 nan 0.000 0.444 18 A N 1.047 123.925 122.820 0.096 0.000 1.917 18 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 18 A C 2.003 179.621 177.584 0.058 0.000 1.182 18 A CA 2.307 54.374 52.037 0.049 0.000 0.633 18 A CB -1.098 17.913 19.000 0.019 0.000 0.819 18 A HN 0.789 nan 8.150 nan 0.000 0.448 19 H N -2.595 116.437 119.070 -0.064 0.000 2.293 19 H HA -0.227 4.329 4.556 -0.000 0.000 0.300 19 H C 2.082 177.320 175.328 -0.151 0.000 1.082 19 H CA 1.691 57.647 56.048 -0.153 0.000 1.308 19 H CB -0.201 29.429 29.762 -0.219 0.000 1.375 19 H HN 0.688 nan 8.280 nan 0.000 0.495 20 W N 0.228 121.567 121.300 0.066 0.000 2.335 20 W HA -0.188 4.472 4.660 -0.000 0.000 0.311 20 W C 2.327 178.815 176.519 -0.051 0.000 1.213 20 W CA -0.066 57.262 57.345 -0.029 0.000 1.274 20 W CB -0.225 29.206 29.460 -0.049 0.000 1.148 20 W HN 0.248 nan 8.180 nan 0.000 0.498 21 L N 0.542 121.872 121.223 0.178 0.000 1.994 21 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 21 L C 2.569 179.378 176.870 -0.102 0.000 1.071 21 L CA 2.282 57.144 54.840 0.038 0.000 0.745 21 L CB -1.887 40.186 42.059 0.024 0.000 0.892 21 L HN 0.030 nan 8.230 nan 0.000 0.431 22 A N -0.644 122.044 122.820 -0.219 0.000 1.917 22 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 22 A C 2.428 179.469 177.584 -0.905 0.000 1.182 22 A CA 2.196 53.886 52.037 -0.578 0.000 0.633 22 A CB -1.005 17.572 19.000 -0.704 0.000 0.819 22 A HN 0.448 nan 8.150 nan 0.000 0.448 23 A N -0.774 121.693 122.820 -0.590 0.000 2.070 23 A HA -0.138 4.181 4.320 -0.000 0.000 0.220 23 A C 2.022 179.532 177.584 -0.124 0.000 1.159 23 A CA 1.818 53.648 52.037 -0.344 0.000 0.656 23 A CB -0.338 18.657 19.000 -0.008 0.000 0.800 23 A HN 0.583 nan 8.150 nan 0.000 0.453 24 K N -1.235 119.111 120.400 -0.091 0.000 2.400 24 K HA 0.078 4.398 4.320 -0.000 0.000 0.194 24 K C 0.190 176.773 176.600 -0.027 0.000 1.033 24 K CA 0.433 56.708 56.287 -0.020 0.000 1.021 24 K CB 0.219 32.722 32.500 0.004 0.000 0.808 24 K HN 0.552 nan 8.250 nan 0.000 0.505 25 E N 0.853 121.004 120.200 -0.080 0.000 2.252 25 E HA -0.215 4.135 4.350 -0.000 0.000 0.218 25 E C -0.038 176.556 176.600 -0.010 0.000 1.253 25 E CA -0.134 56.251 56.400 -0.025 0.000 0.705 25 E CB -1.121 28.611 29.700 0.053 0.000 1.172 25 E HN 0.333 nan 8.360 nan 0.000 0.369 26 L N -0.487 120.721 121.223 -0.025 0.000 2.529 26 L HA 0.328 4.668 4.340 -0.000 0.000 0.223 26 L C 1.210 178.076 176.870 -0.007 0.000 1.113 26 L CA 0.665 55.499 54.840 -0.010 0.000 0.861 26 L CB 0.602 42.655 42.059 -0.010 0.000 1.012 26 L HN 0.448 nan 8.230 nan 0.000 0.461 27 G N -1.251 107.541 108.800 -0.013 0.000 2.336 27 G HA2 0.020 3.980 3.960 -0.000 0.000 0.300 27 G HA3 0.020 3.980 3.960 -0.000 0.000 0.300 27 G C -1.891 172.999 174.900 -0.017 0.000 1.375 27 G CA -0.939 44.157 45.100 -0.007 0.000 0.885 27 G HN -0.185 nan 8.290 nan 0.000 0.599 28 D N -0.103 120.291 120.400 -0.010 0.000 2.414 28 D HA 0.425 5.065 4.640 -0.000 0.000 0.242 28 D C 0.305 176.595 176.300 -0.016 0.000 1.129 28 D CA 0.624 54.614 54.000 -0.017 0.000 0.885 28 D CB 1.530 42.329 40.800 -0.001 0.000 1.198 28 D HN 0.371 nan 8.370 nan 0.000 0.437 29 I N 1.097 121.652 120.570 -0.026 0.000 2.433 29 I HA 0.215 4.385 4.170 -0.000 0.000 0.292 29 I C -0.374 175.739 176.117 -0.007 0.000 1.001 29 I CA -0.970 60.319 61.300 -0.017 0.000 1.119 29 I CB 2.089 40.072 38.000 -0.029 0.000 1.289 29 I HN -0.094 nan 8.210 nan 0.000 0.438 30 V N 7.283 127.195 119.914 -0.003 0.000 2.378 30 V HA 0.378 4.498 4.120 -0.000 0.000 0.288 30 V C -0.124 175.958 176.094 -0.019 0.000 1.016 30 V CA -0.489 61.807 62.300 -0.006 0.000 0.840 30 V CB 1.708 33.530 31.823 -0.002 0.000 0.994 30 V HN 0.485 nan 8.190 nan 0.000 0.431 31 L N 6.041 127.249 121.223 -0.025 0.000 2.262 31 L HA 0.571 4.911 4.340 -0.000 0.000 0.288 31 L C -0.404 176.425 176.870 -0.068 0.000 1.035 31 L CA -0.156 54.660 54.840 -0.039 0.000 0.820 31 L CB 1.384 43.423 42.059 -0.032 0.000 1.204 31 L HN 0.535 nan 8.230 nan 0.000 0.424 32 L N 4.008 125.173 121.223 -0.096 0.000 2.330 32 L HA 0.669 5.009 4.340 -0.000 0.000 0.271 32 L C -1.103 175.680 176.870 -0.146 0.000 1.013 32 L CA -0.213 54.530 54.840 -0.161 0.000 0.816 32 L CB 1.868 43.760 42.059 -0.278 0.000 1.287 32 L HN 0.552 nan 8.230 nan 0.000 0.435 33 D N 2.296 122.603 120.400 -0.155 0.000 2.622 33 D HA 0.154 4.794 4.640 -0.000 0.000 0.255 33 D C -0.014 176.223 176.300 -0.106 0.000 1.246 33 D CA -0.472 53.462 54.000 -0.110 0.000 0.795 33 D CB 2.418 43.168 40.800 -0.083 0.000 1.369 33 D HN 0.662 nan 8.370 nan 0.000 0.425 34 I N 1.209 121.741 120.570 -0.062 0.000 3.226 34 I HA 0.060 4.230 4.170 -0.000 0.000 0.277 34 I C -0.089 176.008 176.117 -0.033 0.000 1.243 34 I CA 0.475 61.754 61.300 -0.036 0.000 1.459 34 I CB 0.504 38.504 38.000 -0.001 0.000 1.093 34 I HN 0.062 nan 8.210 nan 0.000 0.453 35 V N 3.089 122.979 119.914 -0.040 0.000 2.406 35 V HA 0.130 4.250 4.120 -0.000 0.000 0.272 35 V C 0.096 176.164 176.094 -0.043 0.000 1.043 35 V CA -0.641 61.636 62.300 -0.037 0.000 0.915 35 V CB 0.988 32.787 31.823 -0.040 0.000 0.988 35 V HN 0.213 nan 8.190 nan 0.000 0.466 36 E N 3.256 123.436 120.200 -0.034 0.000 2.413 36 E HA 0.346 4.696 4.350 -0.000 0.000 0.263 36 E C 1.332 177.910 176.600 -0.036 0.000 1.015 36 E CA 0.729 57.109 56.400 -0.034 0.000 0.916 36 E CB 0.598 30.283 29.700 -0.026 0.000 0.947 36 E HN 0.953 nan 8.360 nan 0.000 0.440 37 G N 1.556 110.333 108.800 -0.037 0.000 2.708 37 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.229 37 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.229 37 G C 1.190 176.064 174.900 -0.044 0.000 1.236 37 G CA 0.326 45.404 45.100 -0.037 0.000 0.749 37 G HN 0.421 nan 8.290 nan 0.000 0.515 38 V N 3.779 123.662 119.914 -0.053 0.000 2.250 38 V HA -0.194 3.926 4.120 -0.000 0.000 0.250 38 V C 1.068 177.122 176.094 -0.068 0.000 1.060 38 V CA 3.308 65.568 62.300 -0.067 0.000 1.030 38 V CB -1.399 30.377 31.823 -0.079 0.000 0.643 38 V HN 0.596 nan 8.190 nan 0.000 0.445 39 P HA -0.174 nan 4.420 nan 0.000 0.216 39 P C 1.478 178.754 177.300 -0.040 0.000 1.153 39 P CA 1.485 64.549 63.100 -0.059 0.000 0.848 39 P CB -0.037 31.624 31.700 -0.066 0.000 0.787 40 Q N 0.173 119.952 119.800 -0.035 0.000 2.096 40 Q HA -0.081 4.259 4.340 -0.000 0.000 0.204 40 Q C 2.599 178.589 176.000 -0.017 0.000 0.982 40 Q CA 2.201 57.991 55.803 -0.021 0.000 0.850 40 Q CB -1.599 27.125 28.738 -0.024 0.000 0.901 40 Q HN 0.310 nan 8.270 nan 0.000 0.422 41 G N 0.811 109.594 108.800 -0.029 0.000 2.421 41 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.216 41 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.216 41 G C 1.198 176.083 174.900 -0.025 0.000 1.171 41 G CA 0.846 45.929 45.100 -0.029 0.000 0.775 41 G HN 0.252 nan 8.290 nan 0.000 0.543 42 K N 0.622 120.999 120.400 -0.038 0.000 2.097 42 K HA 0.085 4.405 4.320 -0.000 0.000 0.206 42 K C 2.943 179.540 176.600 -0.006 0.000 1.049 42 K CA 0.918 57.182 56.287 -0.038 0.000 0.933 42 K CB -0.203 32.257 32.500 -0.066 0.000 0.717 42 K HN 0.269 nan 8.250 nan 0.000 0.442 43 A N 1.585 124.410 122.820 0.008 0.000 1.858 43 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 43 A C 2.134 179.782 177.584 0.107 0.000 1.190 43 A CA 1.222 53.289 52.037 0.049 0.000 0.617 43 A CB -0.629 18.401 19.000 0.050 0.000 0.827 43 A HN 0.228 nan 8.150 nan 0.000 0.443 44 L N 0.461 121.730 121.223 0.076 0.000 2.012 44 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 44 L C 2.030 178.944 176.870 0.074 0.000 1.073 44 L CA 2.885 57.769 54.840 0.073 0.000 0.748 44 L CB -0.741 41.320 42.059 0.003 0.000 0.891 44 L HN 0.515 nan 8.230 nan 0.000 0.431 45 D N -0.939 119.482 120.400 0.036 0.000 2.097 45 D HA -0.232 4.408 4.640 -0.000 0.000 0.195 45 D C 2.137 178.462 176.300 0.042 0.000 0.989 45 D CA 1.548 55.560 54.000 0.021 0.000 0.827 45 D CB -0.221 40.576 40.800 -0.006 0.000 0.966 45 D HN 0.300 nan 8.370 nan 0.000 0.456 46 L N -0.351 120.903 121.223 0.051 0.000 2.093 46 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 46 L C 2.098 179.065 176.870 0.162 0.000 1.085 46 L CA 1.511 56.385 54.840 0.057 0.000 0.755 46 L CB -1.164 40.908 42.059 0.022 0.000 0.904 46 L HN 0.092 nan 8.230 nan 0.000 0.435 47 Y N 1.159 121.486 120.300 0.044 0.000 2.145 47 Y HA -0.232 4.318 4.550 -0.000 0.000 0.286 47 Y C 2.401 178.285 175.900 -0.027 0.000 1.145 47 Y CA 2.055 60.180 58.100 0.043 0.000 1.148 47 Y CB -0.376 38.095 38.460 0.019 0.000 0.981 47 Y HN 0.417 nan 8.280 nan 0.000 0.507 48 E N -0.708 119.610 120.200 0.197 0.000 2.463 48 E HA -0.125 4.225 4.350 -0.000 0.000 0.201 48 E C 1.968 178.572 176.600 0.006 0.000 1.045 48 E CA 0.541 56.977 56.400 0.060 0.000 0.872 48 E CB -0.163 29.540 29.700 0.006 0.000 0.797 48 E HN 0.503 nan 8.360 nan 0.000 0.538 49 A N 1.085 123.907 122.820 0.004 0.000 2.132 49 A HA -0.062 4.258 4.320 -0.000 0.000 0.213 49 A C 2.246 179.677 177.584 -0.255 0.000 1.154 49 A CA 0.761 52.761 52.037 -0.061 0.000 0.753 49 A CB -0.185 18.815 19.000 -0.000 0.000 0.826 49 A HN 0.280 nan 8.150 nan 0.000 0.469 50 S N 0.926 116.356 115.700 -0.451 0.000 2.387 50 S HA -0.115 4.355 4.470 -0.000 0.000 0.230 50 S C -0.452 173.811 174.600 -0.562 0.000 1.035 50 S CA 1.653 59.224 58.200 -1.048 0.000 1.014 50 S CB -1.692 60.993 63.200 -0.857 0.000 0.836 50 S HN 0.423 nan 8.310 nan 0.000 0.466 51 P HA 0.105 nan 4.420 nan 0.000 0.221 51 P C 1.298 178.514 177.300 -0.141 0.000 1.150 51 P CA 0.773 63.777 63.100 -0.161 0.000 0.800 51 P CB -0.111 31.534 31.700 -0.091 0.000 0.787 52 I N -0.785 119.698 120.570 -0.145 0.000 2.277 52 I HA -0.134 4.035 4.170 -0.000 0.000 0.243 52 I C 2.171 178.241 176.117 -0.078 0.000 1.094 52 I CA 1.245 62.493 61.300 -0.087 0.000 1.393 52 I CB -0.435 37.529 38.000 -0.059 0.000 1.078 52 I HN -0.129 nan 8.210 nan 0.000 0.417 53 E N 0.614 120.741 120.200 -0.122 0.000 2.230 53 E HA -0.002 4.348 4.350 -0.000 0.000 0.192 53 E C 1.577 178.164 176.600 -0.021 0.000 0.987 53 E CA 0.937 57.330 56.400 -0.012 0.000 0.841 53 E CB -0.002 29.810 29.700 0.186 0.000 0.783 53 E HN 0.534 nan 8.360 nan 0.000 0.481 54 G N 1.556 110.251 108.800 -0.176 0.000 2.131 54 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.223 54 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.223 54 G C -0.041 174.843 174.900 -0.026 0.000 0.990 54 G CA 0.212 45.257 45.100 -0.091 0.000 0.671 54 G HN 0.221 nan 8.290 nan 0.000 0.521 55 F N 0.021 119.968 119.950 -0.005 0.000 2.443 55 F HA 0.750 5.277 4.527 -0.000 0.000 0.335 55 F C -0.375 175.404 175.800 -0.035 0.000 1.104 55 F CA -2.644 55.347 58.000 -0.015 0.000 1.013 55 F CB 1.380 40.370 39.000 -0.017 0.000 1.136 55 F HN -0.082 nan 8.300 nan 0.000 0.470 56 D N 4.292 124.797 120.400 0.176 0.000 2.499 56 D HA 0.372 5.012 4.640 -0.000 0.000 0.225 56 D C -0.848 175.510 176.300 0.097 0.000 1.124 56 D CA 0.207 54.259 54.000 0.087 0.000 0.938 56 D CB 1.624 42.455 40.800 0.052 0.000 1.014 56 D HN 0.371 nan 8.370 nan 0.000 0.517 57 V N 2.523 122.491 119.914 0.089 0.000 2.760 57 V HA 0.337 4.457 4.120 -0.000 0.000 0.309 57 V C 0.110 176.058 176.094 -0.242 0.000 1.077 57 V CA -0.936 61.356 62.300 -0.012 0.000 0.910 57 V CB 2.750 34.583 31.823 0.017 0.000 1.008 57 V HN 0.247 nan 8.190 nan 0.000 0.424 58 R N 2.819 123.206 120.500 -0.188 0.000 2.196 58 R HA 0.579 4.919 4.340 -0.000 0.000 0.340 58 R C -1.060 175.139 176.300 -0.168 0.000 1.043 58 R CA -0.385 55.573 56.100 -0.236 0.000 0.883 58 R CB 1.395 31.699 30.300 0.007 0.000 1.078 58 R HN 0.499 nan 8.270 nan 0.000 0.462 59 V N 3.282 123.053 119.914 -0.238 0.000 2.328 59 V HA 0.272 4.392 4.120 -0.000 0.000 0.278 59 V C 0.323 176.478 176.094 0.101 0.000 1.021 59 V CA -0.642 61.631 62.300 -0.045 0.000 0.838 59 V CB 1.340 33.139 31.823 -0.041 0.000 0.999 59 V HN 0.859 nan 8.190 nan 0.000 0.447 60 T N 1.718 116.312 114.554 0.067 0.000 2.841 60 T HA 0.776 5.125 4.350 -0.000 0.000 0.283 60 T C 0.076 174.792 174.700 0.027 0.000 1.000 60 T CA -0.399 61.745 62.100 0.073 0.000 0.977 60 T CB 1.785 70.692 68.868 0.065 0.000 0.979 60 T HN 0.808 nan 8.240 nan 0.000 0.446 61 G N 0.617 109.427 108.800 0.017 0.000 2.412 61 G HA2 0.639 4.599 3.960 -0.000 0.000 0.318 61 G HA3 0.639 4.599 3.960 -0.000 0.000 0.318 61 G C -0.681 174.202 174.900 -0.028 0.000 1.146 61 G CA -0.610 44.481 45.100 -0.015 0.000 0.882 61 G HN 1.021 nan 8.290 nan 0.000 0.501 62 T N -1.211 113.309 114.554 -0.056 0.000 2.749 62 T HA 0.354 4.704 4.350 -0.000 0.000 0.310 62 T C -0.377 174.259 174.700 -0.107 0.000 1.496 62 T CA -0.691 61.368 62.100 -0.069 0.000 1.006 62 T CB 1.162 69.990 68.868 -0.066 0.000 1.457 62 T HN 0.415 nan 8.240 nan 0.000 0.497 63 N N 1.059 119.697 118.700 -0.102 0.000 2.170 63 N HA 0.261 5.001 4.740 -0.000 0.000 0.222 63 N C -0.780 174.648 175.510 -0.137 0.000 1.218 63 N CA -0.347 52.628 53.050 -0.124 0.000 0.889 63 N CB 0.504 38.949 38.487 -0.071 0.000 1.083 63 N HN 0.422 nan 8.380 nan 0.000 0.520 64 N N -0.054 118.570 118.700 -0.126 0.000 2.443 64 N HA 0.154 4.894 4.740 -0.000 0.000 0.269 64 N C -0.018 175.443 175.510 -0.082 0.000 0.985 64 N CA -0.475 52.535 53.050 -0.068 0.000 0.921 64 N CB 0.578 39.057 38.487 -0.013 0.000 1.195 64 N HN -0.053 nan 8.380 nan 0.000 0.492 65 Y N 2.476 122.777 120.300 0.003 0.000 2.256 65 Y HA -0.143 4.407 4.550 -0.000 0.000 0.288 65 Y C 2.230 178.135 175.900 0.008 0.000 1.155 65 Y CA 1.729 59.832 58.100 0.004 0.000 1.203 65 Y CB -0.298 38.164 38.460 0.002 0.000 0.980 65 Y HN 0.777 nan 8.280 nan 0.000 0.530 66 A N -0.030 122.879 122.820 0.147 0.000 1.986 66 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 66 A C 1.816 179.438 177.584 0.064 0.000 1.171 66 A CA 2.083 54.175 52.037 0.092 0.000 0.640 66 A CB -0.608 18.430 19.000 0.063 0.000 0.811 66 A HN 0.404 nan 8.150 nan 0.000 0.451 67 D N -0.757 119.668 120.400 0.042 0.000 2.371 67 D HA -0.064 4.576 4.640 -0.000 0.000 0.221 67 D C 1.803 178.121 176.300 0.031 0.000 0.986 67 D CA 1.570 55.585 54.000 0.024 0.000 0.899 67 D CB -0.165 40.634 40.800 -0.001 0.000 0.902 67 D HN 0.695 nan 8.370 nan 0.000 0.530 68 T N -2.250 112.338 114.554 0.056 0.000 3.060 68 T HA 0.341 4.691 4.350 -0.000 0.000 0.249 68 T C 1.049 175.794 174.700 0.076 0.000 1.079 68 T CA -0.154 61.986 62.100 0.067 0.000 1.013 68 T CB 0.217 69.150 68.868 0.108 0.000 0.975 68 T HN 0.050 nan 8.240 nan 0.000 0.518 69 A N 2.487 125.351 122.820 0.075 0.000 2.587 69 A HA 0.230 4.550 4.320 -0.000 0.000 0.233 69 A C 0.911 178.527 177.584 0.054 0.000 1.049 69 A CA 0.146 52.222 52.037 0.066 0.000 0.754 69 A CB -0.594 18.439 19.000 0.055 0.000 0.977 69 A HN 0.594 nan 8.150 nan 0.000 0.509 70 N N 0.142 118.875 118.700 0.054 0.000 2.747 70 N HA -0.142 4.598 4.740 -0.000 0.000 0.249 70 N C -0.256 175.281 175.510 0.045 0.000 1.107 70 N CA 1.265 54.342 53.050 0.044 0.000 0.707 70 N CB -1.659 36.846 38.487 0.031 0.000 1.054 70 N HN 0.640 nan 8.380 nan 0.000 0.555 71 S N 0.229 115.963 115.700 0.057 0.000 2.580 71 S HA 0.146 4.616 4.470 -0.000 0.000 0.274 71 S C 1.232 175.864 174.600 0.054 0.000 1.329 71 S CA -0.671 57.560 58.200 0.052 0.000 1.036 71 S CB 1.407 64.641 63.200 0.057 0.000 0.919 71 S HN 0.102 nan 8.310 nan 0.000 0.515 72 D N 0.630 121.055 120.400 0.042 0.000 2.137 72 D HA 0.032 4.672 4.640 -0.000 0.000 0.202 72 D C 0.251 176.581 176.300 0.050 0.000 0.970 72 D CA 1.172 55.196 54.000 0.039 0.000 0.837 72 D CB 0.267 41.083 40.800 0.027 0.000 0.981 72 D HN 0.199 nan 8.370 nan 0.000 0.475 73 V N 1.077 121.018 119.914 0.045 0.000 2.876 73 V HA 0.395 4.515 4.120 -0.000 0.000 0.312 73 V C -0.414 175.705 176.094 0.041 0.000 1.085 73 V CA -0.724 61.603 62.300 0.044 0.000 0.945 73 V CB 3.022 34.862 31.823 0.028 0.000 1.017 73 V HN -0.094 nan 8.190 nan 0.000 0.428 74 I N 3.530 124.122 120.570 0.035 0.000 2.447 74 I HA 0.470 4.640 4.170 -0.000 0.000 0.287 74 I C -0.837 175.282 176.117 0.002 0.000 1.023 74 I CA -0.785 60.529 61.300 0.022 0.000 1.083 74 I CB 2.083 40.093 38.000 0.015 0.000 1.245 74 I HN 0.253 nan 8.210 nan 0.000 0.434 75 V N 7.277 127.194 119.914 0.005 0.000 2.394 75 V HA 0.320 4.440 4.120 -0.000 0.000 0.282 75 V C 0.008 176.101 176.094 -0.002 0.000 1.031 75 V CA -0.627 61.672 62.300 -0.002 0.000 0.881 75 V CB 1.963 33.790 31.823 0.007 0.000 0.982 75 V HN 0.383 nan 8.190 nan 0.000 0.451 76 V N 4.833 124.739 119.914 -0.014 0.000 2.311 76 V HA 0.394 4.514 4.120 -0.000 0.000 0.275 76 V C 0.615 176.707 176.094 -0.004 0.000 1.022 76 V CA -0.131 62.164 62.300 -0.008 0.000 0.830 76 V CB 1.254 33.061 31.823 -0.027 0.000 1.012 76 V HN 1.039 nan 8.190 nan 0.000 0.452 77 T N -1.166 113.392 114.554 0.007 0.000 3.533 77 T HA 0.106 4.456 4.350 -0.000 0.000 0.275 77 T C 0.880 175.589 174.700 0.016 0.000 1.000 77 T CA 0.245 62.354 62.100 0.015 0.000 1.015 77 T CB 0.293 69.174 68.868 0.021 0.000 1.153 77 T HN 0.602 nan 8.240 nan 0.000 0.504 78 S N -0.392 115.318 115.700 0.017 0.000 2.556 78 S HA 0.412 4.882 4.470 -0.000 0.000 0.216 78 S C 1.271 175.885 174.600 0.022 0.000 0.970 78 S CA -0.275 57.937 58.200 0.019 0.000 0.912 78 S CB -0.065 63.153 63.200 0.030 0.000 0.790 78 S HN 0.739 nan 8.310 nan 0.000 0.504 79 G N 1.193 110.007 108.800 0.024 0.000 2.527 79 G HA2 0.541 4.501 3.960 -0.000 0.000 0.248 79 G HA3 0.541 4.501 3.960 -0.000 0.000 0.248 79 G C 0.055 174.974 174.900 0.032 0.000 1.231 79 G CA -0.275 44.841 45.100 0.026 0.000 0.838 79 G HN 0.619 nan 8.290 nan 0.000 0.570 80 A N 3.295 126.133 122.820 0.030 0.000 2.440 80 A HA 0.606 4.926 4.320 -0.000 0.000 0.251 80 A C -1.432 176.174 177.584 0.037 0.000 1.089 80 A CA -0.922 51.135 52.037 0.033 0.000 0.779 80 A CB 0.335 19.351 19.000 0.027 0.000 1.022 80 A HN 0.605 nan 8.150 nan 0.000 0.492 81 P HA 0.365 nan 4.420 nan 0.000 0.281 81 P C -0.751 176.565 177.300 0.027 0.000 1.281 81 P CA -0.601 62.522 63.100 0.039 0.000 0.811 81 P CB 0.815 32.540 31.700 0.042 0.000 1.154 82 R N 0.174 120.686 120.500 0.021 0.000 2.596 82 R HA 0.580 4.920 4.340 -0.000 0.000 0.267 82 R C -0.388 175.915 176.300 0.006 0.000 1.026 82 R CA -0.804 55.304 56.100 0.014 0.000 1.087 82 R CB 1.158 31.465 30.300 0.012 0.000 1.132 82 R HN 0.344 nan 8.270 nan 0.000 0.531 83 K N 1.011 121.414 120.400 0.005 0.000 2.281 83 K HA 0.437 4.757 4.320 -0.000 0.000 0.242 83 K C -2.422 174.178 176.600 0.000 0.000 0.971 83 K CA -2.317 53.971 56.287 0.001 0.000 0.834 83 K CB 1.784 34.286 32.500 0.004 0.000 1.181 83 K HN 0.522 nan 8.250 nan 0.000 0.435 84 P HA -0.146 nan 4.420 nan 0.000 0.263 84 P C 0.475 177.774 177.300 -0.001 0.000 1.175 84 P CA 1.089 64.188 63.100 -0.002 0.000 0.761 84 P CB 0.355 32.054 31.700 -0.001 0.000 0.794 85 G N 1.655 110.453 108.800 -0.003 0.000 2.175 85 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.244 85 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.244 85 G C 0.088 174.986 174.900 -0.003 0.000 0.982 85 G CA -0.086 45.012 45.100 -0.003 0.000 0.641 85 G HN 0.489 nan 8.290 nan 0.000 0.527 86 M N 1.197 120.796 119.600 -0.003 0.000 2.598 86 M HA 0.582 5.062 4.480 -0.000 0.000 0.317 86 M C 0.644 176.941 176.300 -0.005 0.000 1.201 86 M CA -0.387 54.912 55.300 -0.002 0.000 0.971 86 M CB 2.041 34.642 32.600 0.002 0.000 1.657 86 M HN 0.443 nan 8.290 nan 0.000 0.470 87 S N 0.631 116.328 115.700 -0.005 0.000 2.593 87 S HA 0.486 4.956 4.470 -0.000 0.000 0.297 87 S C 0.549 175.146 174.600 -0.005 0.000 1.112 87 S CA -0.941 57.253 58.200 -0.011 0.000 1.043 87 S CB 1.846 65.039 63.200 -0.011 0.000 1.054 87 S HN 0.779 nan 8.310 nan 0.000 0.516 88 R N 0.688 121.182 120.500 -0.009 0.000 2.127 88 R HA -0.107 4.233 4.340 -0.000 0.000 0.238 88 R C 1.482 177.790 176.300 0.014 0.000 1.134 88 R CA 1.769 57.873 56.100 0.007 0.000 0.975 88 R CB -0.434 29.870 30.300 0.007 0.000 0.865 88 R HN 0.692 nan 8.270 nan 0.000 0.447 89 E N 0.707 120.912 120.200 0.008 0.000 2.204 89 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 89 E C 1.312 177.918 176.600 0.010 0.000 0.990 89 E CA 1.026 57.432 56.400 0.011 0.000 0.821 89 E CB -0.169 29.535 29.700 0.007 0.000 0.750 89 E HN 0.266 nan 8.360 nan 0.000 0.477 90 D N -0.048 120.357 120.400 0.007 0.000 2.309 90 D HA -0.112 4.528 4.640 -0.000 0.000 0.212 90 D C 1.344 177.651 176.300 0.011 0.000 0.968 90 D CA 0.709 54.713 54.000 0.007 0.000 0.882 90 D CB 0.087 40.890 40.800 0.005 0.000 0.918 90 D HN 0.274 nan 8.370 nan 0.000 0.503 91 L N 0.412 121.643 121.223 0.014 0.000 2.558 91 L HA 0.139 4.479 4.340 -0.000 0.000 0.225 91 L C 2.295 179.176 176.870 0.018 0.000 1.128 91 L CA -0.143 54.707 54.840 0.017 0.000 0.868 91 L CB 0.093 42.166 42.059 0.022 0.000 1.006 91 L HN -0.051 nan 8.230 nan 0.000 0.454 92 I N 0.652 121.232 120.570 0.016 0.000 2.194 92 I HA -0.385 3.785 4.170 -0.000 0.000 0.246 92 I C 2.678 178.803 176.117 0.014 0.000 1.093 92 I CA 1.673 62.982 61.300 0.016 0.000 1.355 92 I CB 0.091 38.099 38.000 0.014 0.000 1.046 92 I HN 0.318 nan 8.210 nan 0.000 0.413 93 K N 0.054 120.461 120.400 0.012 0.000 2.001 93 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 93 K C 1.965 178.572 176.600 0.012 0.000 1.048 93 K CA 1.818 58.111 56.287 0.011 0.000 0.932 93 K CB -0.006 32.499 32.500 0.009 0.000 0.715 93 K HN 0.233 nan 8.250 nan 0.000 0.437 94 V N 2.195 122.116 119.914 0.013 0.000 2.295 94 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 94 V C 1.744 177.847 176.094 0.015 0.000 1.049 94 V CA 1.949 64.257 62.300 0.014 0.000 1.024 94 V CB -0.644 31.188 31.823 0.015 0.000 0.648 94 V HN 0.396 nan 8.190 nan 0.000 0.447 95 N N 0.238 118.948 118.700 0.016 0.000 2.512 95 N HA -0.002 4.738 4.740 -0.000 0.000 0.183 95 N C 1.653 177.171 175.510 0.014 0.000 1.073 95 N CA 1.181 54.241 53.050 0.017 0.000 0.911 95 N CB -0.284 38.215 38.487 0.020 0.000 0.964 95 N HN 0.509 nan 8.380 nan 0.000 0.447 96 A N 0.791 123.619 122.820 0.014 0.000 1.897 96 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 96 A C 1.774 179.364 177.584 0.010 0.000 1.181 96 A CA 1.175 53.220 52.037 0.013 0.000 0.620 96 A CB -0.188 18.821 19.000 0.015 0.000 0.821 96 A HN 0.090 nan 8.150 nan 0.000 0.443 97 D N 0.242 120.648 120.400 0.010 0.000 2.097 97 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 97 D C 1.955 178.259 176.300 0.007 0.000 0.984 97 D CA 1.278 55.282 54.000 0.008 0.000 0.826 97 D CB -0.329 40.476 40.800 0.009 0.000 0.973 97 D HN 0.490 nan 8.370 nan 0.000 0.460 98 I N 1.138 121.716 120.570 0.012 0.000 2.127 98 I HA -0.259 3.911 4.170 -0.000 0.000 0.241 98 I C 2.442 178.566 176.117 0.012 0.000 1.075 98 I CA 1.156 62.467 61.300 0.018 0.000 1.334 98 I CB -0.482 37.530 38.000 0.021 0.000 1.040 98 I HN -0.022 nan 8.210 nan 0.000 0.405 99 T N 0.258 114.814 114.554 0.004 0.000 2.720 99 T HA -0.256 4.094 4.350 -0.000 0.000 0.268 99 T C 1.973 176.659 174.700 -0.024 0.000 1.037 99 T CA 1.707 63.802 62.100 -0.009 0.000 1.144 99 T CB -0.349 68.513 68.868 -0.011 0.000 0.864 99 T HN 0.322 nan 8.240 nan 0.000 0.444 100 R N 1.048 121.536 120.500 -0.019 0.000 2.073 100 R HA -0.043 4.297 4.340 -0.000 0.000 0.234 100 R C 2.587 178.859 176.300 -0.047 0.000 1.134 100 R CA 1.531 57.613 56.100 -0.029 0.000 0.952 100 R CB -0.541 29.750 30.300 -0.015 0.000 0.850 100 R HN 0.350 nan 8.270 nan 0.000 0.433 101 A N 0.483 123.283 122.820 -0.032 0.000 1.883 101 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 101 A C 2.524 180.056 177.584 -0.087 0.000 1.186 101 A CA 1.671 53.681 52.037 -0.044 0.000 0.624 101 A CB -1.068 17.931 19.000 -0.002 0.000 0.822 101 A HN 0.619 nan 8.150 nan 0.000 0.444 102 C N -0.440 118.841 119.300 -0.031 0.000 2.436 102 C HA -0.094 4.366 4.460 -0.000 0.000 0.277 102 C C 2.583 177.498 174.990 -0.126 0.000 1.241 102 C CA 0.864 59.875 59.018 -0.012 0.000 1.721 102 C CB -1.157 26.625 27.740 0.070 0.000 2.043 102 C HN 0.585 nan 8.230 nan 0.000 0.472 103 I N 2.396 122.898 120.570 -0.112 0.000 2.127 103 I HA -0.164 4.006 4.170 -0.000 0.000 0.241 103 I C 2.705 178.714 176.117 -0.180 0.000 1.075 103 I CA 2.398 63.605 61.300 -0.156 0.000 1.334 103 I CB -1.728 36.180 38.000 -0.153 0.000 1.040 103 I HN 0.455 nan 8.210 nan 0.000 0.405 104 S N 0.474 116.079 115.700 -0.158 0.000 2.419 104 S HA -0.227 4.243 4.470 -0.000 0.000 0.235 104 S C 1.761 176.242 174.600 -0.197 0.000 1.019 104 S CA 1.083 59.197 58.200 -0.143 0.000 0.982 104 S CB -0.476 62.660 63.200 -0.107 0.000 0.789 104 S HN 0.593 nan 8.310 nan 0.000 0.490 105 Q N 0.411 120.002 119.800 -0.349 0.000 2.259 105 Q HA 0.342 4.682 4.340 -0.000 0.000 0.201 105 Q C 2.500 178.237 176.000 -0.438 0.000 0.938 105 Q CA 0.846 56.331 55.803 -0.530 0.000 0.872 105 Q CB -0.209 27.852 28.738 -1.128 0.000 0.971 105 Q HN 0.705 nan 8.270 nan 0.000 0.494 106 A N 1.159 123.774 122.820 -0.342 0.000 1.903 106 A HA 0.129 4.449 4.320 -0.000 0.000 0.213 106 A C 2.279 179.852 177.584 -0.018 0.000 1.185 106 A CA 1.074 53.072 52.037 -0.065 0.000 0.628 106 A CB -0.668 18.366 19.000 0.057 0.000 0.830 106 A HN 0.311 nan 8.150 nan 0.000 0.446 107 A N 0.812 123.581 122.820 -0.085 0.000 1.869 107 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 107 A C 0.230 177.937 177.584 0.205 0.000 1.203 107 A CA 2.232 54.251 52.037 -0.029 0.000 0.638 107 A CB -1.951 16.910 19.000 -0.231 0.000 0.831 107 A HN 0.421 nan 8.150 nan 0.000 0.450 108 P HA -0.150 nan 4.420 nan 0.000 0.216 108 P C 1.206 178.557 177.300 0.086 0.000 1.150 108 P CA 1.039 64.198 63.100 0.099 0.000 0.843 108 P CB -0.158 31.562 31.700 0.033 0.000 0.787 109 L N -2.372 118.897 121.223 0.077 0.000 2.395 109 L HA 0.032 4.372 4.340 -0.000 0.000 0.218 109 L C 0.551 177.475 176.870 0.090 0.000 1.130 109 L CA 0.964 55.848 54.840 0.074 0.000 0.826 109 L CB -0.272 41.833 42.059 0.077 0.000 0.941 109 L HN -0.134 nan 8.230 nan 0.000 0.451 110 S N -0.500 115.282 115.700 0.137 0.000 2.399 110 S HA 0.211 4.681 4.470 -0.000 0.000 0.198 110 S C -1.658 173.069 174.600 0.211 0.000 1.294 110 S CA -0.652 57.635 58.200 0.145 0.000 1.237 110 S CB 0.761 64.047 63.200 0.144 0.000 1.286 110 S HN 0.057 nan 8.310 nan 0.000 0.404 111 P HA -0.104 nan 4.420 nan 0.000 0.220 111 P C 0.392 177.462 177.300 -0.382 0.000 1.144 111 P CA 1.140 64.124 63.100 -0.194 0.000 0.800 111 P CB 0.099 31.709 31.700 -0.151 0.000 0.772 112 N N -0.591 118.030 118.700 -0.132 0.000 2.230 112 N HA 0.169 4.909 4.740 -0.000 0.000 0.202 112 N C 0.654 176.160 175.510 -0.007 0.000 1.119 112 N CA -0.012 52.972 53.050 -0.109 0.000 0.851 112 N CB 0.483 38.935 38.487 -0.059 0.000 0.990 112 N HN 0.136 nan 8.380 nan 0.000 0.497 113 A N 0.582 123.467 122.820 0.108 0.000 2.302 113 A HA 0.481 4.801 4.320 -0.000 0.000 0.285 113 A C 0.252 177.983 177.584 0.246 0.000 1.105 113 A CA -0.354 51.785 52.037 0.170 0.000 0.816 113 A CB 0.923 20.033 19.000 0.183 0.000 1.067 113 A HN -0.025 nan 8.150 nan 0.000 0.489 114 V N 3.164 123.167 119.914 0.148 0.000 2.406 114 V HA 0.196 4.316 4.120 -0.000 0.000 0.272 114 V C 0.070 176.220 176.094 0.094 0.000 1.043 114 V CA 0.050 62.431 62.300 0.134 0.000 0.915 114 V CB 0.766 32.635 31.823 0.077 0.000 0.988 114 V HN 0.641 nan 8.190 nan 0.000 0.466 115 I N 6.453 127.061 120.570 0.064 0.000 2.325 115 I HA 0.386 4.556 4.170 -0.000 0.000 0.291 115 I C -0.235 175.857 176.117 -0.042 0.000 1.019 115 I CA -0.098 61.179 61.300 -0.037 0.000 1.302 115 I CB 1.045 38.938 38.000 -0.177 0.000 1.401 115 I HN 0.424 nan 8.210 nan 0.000 0.485 116 I N 7.018 127.564 120.570 -0.039 0.000 2.359 116 I HA 0.255 4.425 4.170 -0.000 0.000 0.284 116 I C -0.042 176.039 176.117 -0.061 0.000 1.018 116 I CA -0.595 60.678 61.300 -0.044 0.000 1.173 116 I CB 1.526 39.511 38.000 -0.026 0.000 1.326 116 I HN 0.538 nan 8.210 nan 0.000 0.462 117 M N 6.767 126.315 119.600 -0.087 0.000 2.250 117 M HA 0.309 4.789 4.480 -0.000 0.000 0.344 117 M C -0.106 176.150 176.300 -0.073 0.000 1.150 117 M CA 0.505 55.753 55.300 -0.087 0.000 1.147 117 M CB 1.396 33.922 32.600 -0.123 0.000 1.498 117 M HN 0.430 nan 8.290 nan 0.000 0.461 118 V N 1.784 121.666 119.914 -0.053 0.000 3.229 118 V HA 0.180 4.300 4.120 -0.000 0.000 0.239 118 V C 0.369 176.448 176.094 -0.025 0.000 1.390 118 V CA -0.121 62.151 62.300 -0.047 0.000 1.231 118 V CB -0.395 31.413 31.823 -0.024 0.000 1.025 118 V HN 0.878 nan 8.190 nan 0.000 0.461 119 N N 2.645 121.338 118.700 -0.012 0.000 2.225 119 N HA -0.060 4.680 4.740 -0.000 0.000 0.257 119 N C -0.479 175.042 175.510 0.019 0.000 1.252 119 N CA 0.393 53.447 53.050 0.007 0.000 0.833 119 N CB 0.187 38.676 38.487 0.003 0.000 1.068 119 N HN 0.332 nan 8.380 nan 0.000 0.468 120 N N 1.800 120.524 118.700 0.040 0.000 2.492 120 N HA 0.328 5.068 4.740 -0.000 0.000 0.289 120 N C -2.521 173.015 175.510 0.044 0.000 1.133 120 N CA -1.466 51.620 53.050 0.060 0.000 0.961 120 N CB 1.218 39.753 38.487 0.080 0.000 1.186 120 N HN 0.332 nan 8.380 nan 0.000 0.493 121 P HA -0.010 nan 4.420 nan 0.000 0.276 121 P C 1.312 178.653 177.300 0.067 0.000 1.264 121 P CA -0.355 62.783 63.100 0.063 0.000 0.769 121 P CB 0.933 32.662 31.700 0.049 0.000 0.840 122 L N 4.444 125.720 121.223 0.088 0.000 1.965 122 L HA -0.240 4.100 4.340 -0.000 0.000 0.226 122 L C 1.553 178.449 176.870 0.043 0.000 1.083 122 L CA 2.407 57.274 54.840 0.045 0.000 0.790 122 L CB -1.149 40.924 42.059 0.023 0.000 0.898 122 L HN 0.394 nan 8.230 nan 0.000 0.439 123 D N -0.205 120.249 120.400 0.090 0.000 2.116 123 D HA -0.221 4.419 4.640 -0.000 0.000 0.193 123 D C 2.002 178.403 176.300 0.168 0.000 0.998 123 D CA 1.747 55.836 54.000 0.148 0.000 0.836 123 D CB 0.076 40.990 40.800 0.189 0.000 0.951 123 D HN 0.546 nan 8.370 nan 0.000 0.449 124 A N 1.119 124.012 122.820 0.122 0.000 1.930 124 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 124 A C 2.229 179.876 177.584 0.104 0.000 1.175 124 A CA 1.143 53.244 52.037 0.108 0.000 0.627 124 A CB -0.297 18.735 19.000 0.053 0.000 0.815 124 A HN 0.074 nan 8.150 nan 0.000 0.443 125 M N -0.290 119.342 119.600 0.053 0.000 2.175 125 M HA -0.080 4.400 4.480 -0.000 0.000 0.264 125 M C 2.124 178.404 176.300 -0.032 0.000 1.063 125 M CA 1.818 57.129 55.300 0.017 0.000 1.119 125 M CB -1.905 30.694 32.600 -0.000 0.000 1.377 125 M HN 0.423 nan 8.290 nan 0.000 0.415 126 T N -0.262 114.236 114.554 -0.092 0.000 2.746 126 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 126 T C 1.713 176.183 174.700 -0.383 0.000 1.039 126 T CA 1.294 63.203 62.100 -0.319 0.000 1.142 126 T CB -0.503 68.070 68.868 -0.490 0.000 0.866 126 T HN 0.302 nan 8.240 nan 0.000 0.444 127 Y N 1.530 121.710 120.300 -0.199 0.000 2.181 127 Y HA -0.092 4.458 4.550 -0.000 0.000 0.288 127 Y C 2.129 178.060 175.900 0.051 0.000 1.146 127 Y CA 0.812 58.997 58.100 0.142 0.000 1.164 127 Y CB -0.540 38.107 38.460 0.312 0.000 0.982 127 Y HN 0.099 nan 8.280 nan 0.000 0.515 128 L N 0.303 121.677 121.223 0.251 0.000 2.083 128 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 128 L C 2.365 179.243 176.870 0.013 0.000 1.083 128 L CA 2.033 56.961 54.840 0.147 0.000 0.752 128 L CB -1.222 40.889 42.059 0.087 0.000 0.899 128 L HN 0.238 nan 8.230 nan 0.000 0.433 129 A N -0.428 122.353 122.820 -0.065 0.000 1.855 129 A HA -0.081 4.239 4.320 -0.000 0.000 0.215 129 A C 2.483 179.971 177.584 -0.160 0.000 1.191 129 A CA 1.780 53.734 52.037 -0.138 0.000 0.613 129 A CB -1.263 17.625 19.000 -0.187 0.000 0.829 129 A HN 0.549 nan 8.150 nan 0.000 0.442 130 A N -0.376 122.348 122.820 -0.160 0.000 1.917 130 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 130 A C 1.983 179.503 177.584 -0.107 0.000 1.182 130 A CA 2.357 54.324 52.037 -0.116 0.000 0.633 130 A CB -0.561 18.414 19.000 -0.042 0.000 0.819 130 A HN 0.550 nan 8.150 nan 0.000 0.448 131 E N -0.442 119.699 120.200 -0.098 0.000 2.072 131 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 131 E C 1.837 178.421 176.600 -0.026 0.000 0.985 131 E CA 1.486 57.857 56.400 -0.047 0.000 0.801 131 E CB -0.243 29.485 29.700 0.047 0.000 0.750 131 E HN 0.275 nan 8.360 nan 0.000 0.452 132 V N 0.434 120.324 119.914 -0.040 0.000 2.488 132 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 132 V C 2.317 178.373 176.094 -0.063 0.000 1.046 132 V CA 1.661 63.933 62.300 -0.046 0.000 1.053 132 V CB -0.446 31.340 31.823 -0.060 0.000 0.679 132 V HN 0.425 nan 8.190 nan 0.000 0.458 133 S N 0.237 115.866 115.700 -0.118 0.000 2.414 133 S HA 0.115 4.585 4.470 -0.000 0.000 0.227 133 S C 1.856 176.540 174.600 0.141 0.000 1.022 133 S CA 0.945 59.058 58.200 -0.145 0.000 0.958 133 S CB 0.034 62.862 63.200 -0.620 0.000 0.797 133 S HN 1.156 nan 8.310 nan 0.000 0.493 134 G N 0.583 109.439 108.800 0.093 0.000 2.155 134 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.257 134 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.257 134 G C -0.050 174.982 174.900 0.221 0.000 0.983 134 G CA 0.333 45.503 45.100 0.117 0.000 0.676 134 G HN 0.442 nan 8.290 nan 0.000 0.528 135 F N 0.912 120.831 119.950 -0.052 0.000 2.435 135 F HA 0.474 5.001 4.527 -0.000 0.000 0.316 135 F C -1.305 174.465 175.800 -0.050 0.000 1.220 135 F CA -2.268 55.707 58.000 -0.042 0.000 1.241 135 F CB -0.049 38.932 39.000 -0.032 0.000 1.234 135 F HN -0.141 nan 8.300 nan 0.000 0.569 136 P HA 0.079 nan 4.420 nan 0.000 0.271 136 P C 0.370 177.716 177.300 0.077 0.000 1.220 136 P CA -0.190 62.934 63.100 0.040 0.000 0.768 136 P CB 0.609 32.311 31.700 0.004 0.000 0.848 137 K N 3.134 123.541 120.400 0.011 0.000 2.089 137 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 137 K C 1.484 178.171 176.600 0.145 0.000 1.048 137 K CA 1.679 57.987 56.287 0.035 0.000 0.926 137 K CB -0.436 31.991 32.500 -0.121 0.000 0.714 137 K HN 0.632 nan 8.250 nan 0.000 0.448 138 E N 0.716 120.979 120.200 0.105 0.000 2.478 138 E HA -0.159 4.191 4.350 -0.000 0.000 0.198 138 E C 1.039 177.710 176.600 0.117 0.000 1.046 138 E CA 0.736 57.204 56.400 0.114 0.000 0.870 138 E CB -0.084 29.661 29.700 0.075 0.000 0.818 138 E HN 0.251 nan 8.360 nan 0.000 0.527 139 R N 0.590 121.170 120.500 0.134 0.000 2.468 139 R HA 0.271 4.611 4.340 -0.000 0.000 0.280 139 R C -0.450 175.951 176.300 0.169 0.000 0.963 139 R CA -0.029 56.163 56.100 0.154 0.000 1.083 139 R CB 1.262 31.666 30.300 0.173 0.000 1.200 139 R HN -0.068 nan 8.270 nan 0.000 0.541 140 V N 3.361 123.357 119.914 0.136 0.000 2.398 140 V HA 0.377 4.497 4.120 -0.000 0.000 0.282 140 V C -0.211 175.895 176.094 0.019 0.000 1.014 140 V CA -0.764 61.554 62.300 0.031 0.000 0.838 140 V CB 1.372 33.184 31.823 -0.018 0.000 1.018 140 V HN 0.147 nan 8.190 nan 0.000 0.432 141 I N 1.215 121.773 120.570 -0.021 0.000 3.002 141 I HA 1.058 5.228 4.170 -0.000 0.000 0.310 141 I C 0.215 176.278 176.117 -0.090 0.000 1.087 141 I CA -0.915 60.381 61.300 -0.007 0.000 1.017 141 I CB 2.589 40.627 38.000 0.064 0.000 1.226 141 I HN 0.534 nan 8.210 nan 0.000 0.443 142 G N 1.898 110.654 108.800 -0.074 0.000 2.452 142 G HA2 0.421 4.381 3.960 -0.000 0.000 0.324 142 G HA3 0.421 4.381 3.960 -0.000 0.000 0.324 142 G C -1.382 173.471 174.900 -0.079 0.000 1.214 142 G CA -0.422 44.621 45.100 -0.094 0.000 0.947 142 G HN 0.625 nan 8.290 nan 0.000 0.478 143 Q N 0.442 120.180 119.800 -0.105 0.000 2.261 143 Q HA 0.637 4.977 4.340 -0.000 0.000 0.252 143 Q C 0.210 176.076 176.000 -0.223 0.000 0.915 143 Q CA 0.342 56.069 55.803 -0.127 0.000 0.915 143 Q CB 1.584 30.256 28.738 -0.110 0.000 1.204 143 Q HN 0.757 nan 8.270 nan 0.000 0.421 144 A N 2.921 125.596 122.820 -0.241 0.000 2.942 144 A HA 0.122 4.442 4.320 -0.000 0.000 0.188 144 A C 1.267 178.741 177.584 -0.183 0.000 1.448 144 A CA 0.650 52.439 52.037 -0.414 0.000 1.639 144 A CB -0.944 17.816 19.000 -0.399 0.000 1.513 144 A HN 0.692 nan 8.150 nan 0.000 0.640 145 G N 0.404 109.139 108.800 -0.109 0.000 2.442 145 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.219 145 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.219 145 G C 1.431 176.300 174.900 -0.053 0.000 1.141 145 G CA 1.965 47.027 45.100 -0.064 0.000 0.763 145 G HN 0.668 nan 8.290 nan 0.000 0.554 146 V N 0.631 120.502 119.914 -0.071 0.000 2.358 146 V HA -0.125 3.995 4.120 -0.000 0.000 0.246 146 V C 2.633 178.683 176.094 -0.073 0.000 1.047 146 V CA 1.640 63.897 62.300 -0.071 0.000 1.035 146 V CB -0.414 31.357 31.823 -0.086 0.000 0.658 146 V HN 0.390 nan 8.190 nan 0.000 0.452 147 L N 0.549 121.725 121.223 -0.079 0.000 1.988 147 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 147 L C 2.183 179.044 176.870 -0.016 0.000 1.071 147 L CA 2.142 56.947 54.840 -0.057 0.000 0.744 147 L CB -1.124 40.904 42.059 -0.051 0.000 0.893 147 L HN 0.283 nan 8.230 nan 0.000 0.433 148 D N 0.284 120.703 120.400 0.031 0.000 2.116 148 D HA -0.233 4.407 4.640 -0.000 0.000 0.193 148 D C 2.102 178.427 176.300 0.043 0.000 0.998 148 D CA 1.825 55.860 54.000 0.059 0.000 0.836 148 D CB -0.275 40.573 40.800 0.080 0.000 0.951 148 D HN 0.556 nan 8.370 nan 0.000 0.449 149 A N 0.808 123.649 122.820 0.036 0.000 2.015 149 A HA 0.069 4.389 4.320 -0.000 0.000 0.219 149 A C 2.292 179.888 177.584 0.021 0.000 1.163 149 A CA 1.757 53.847 52.037 0.089 0.000 0.646 149 A CB -0.403 18.631 19.000 0.056 0.000 0.806 149 A HN 0.239 nan 8.150 nan 0.000 0.448 150 A N 0.141 122.931 122.820 -0.051 0.000 1.873 150 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 150 A C 2.239 179.706 177.584 -0.195 0.000 1.186 150 A CA 1.445 53.411 52.037 -0.118 0.000 0.616 150 A CB -0.457 18.467 19.000 -0.126 0.000 0.823 150 A HN 0.527 nan 8.150 nan 0.000 0.442 151 R N -1.993 118.381 120.500 -0.210 0.000 2.080 151 R HA -0.183 4.157 4.340 -0.000 0.000 0.236 151 R C 2.211 178.133 176.300 -0.630 0.000 1.137 151 R CA 1.821 57.629 56.100 -0.487 0.000 0.943 151 R CB -0.673 29.456 30.300 -0.286 0.000 0.846 151 R HN 0.652 nan 8.270 nan 0.000 0.431 152 Y N 1.881 122.004 120.300 -0.295 0.000 2.114 152 Y HA -0.253 4.297 4.550 -0.000 0.000 0.282 152 Y C 2.069 177.906 175.900 -0.105 0.000 1.165 152 Y CA 1.613 59.664 58.100 -0.081 0.000 1.148 152 Y CB -0.277 38.182 38.460 -0.001 0.000 0.972 152 Y HN -0.087 nan 8.280 nan 0.000 0.504 153 R N -1.052 119.313 120.500 -0.225 0.000 2.115 153 R HA -0.107 4.233 4.340 -0.000 0.000 0.230 153 R C 2.209 178.362 176.300 -0.245 0.000 1.111 153 R CA 1.728 57.648 56.100 -0.300 0.000 0.976 153 R CB -0.555 29.619 30.300 -0.211 0.000 0.870 153 R HN 0.288 nan 8.270 nan 0.000 0.445 154 T N 0.903 115.285 114.554 -0.287 0.000 2.701 154 T HA -0.100 4.250 4.350 -0.000 0.000 0.263 154 T C 1.355 175.988 174.700 -0.112 0.000 1.040 154 T CA 1.307 63.259 62.100 -0.247 0.000 1.147 154 T CB -0.251 68.407 68.868 -0.350 0.000 0.865 154 T HN 0.041 nan 8.240 nan 0.000 0.426 155 F N 1.275 121.209 119.950 -0.027 0.000 2.120 155 F HA -0.017 4.510 4.527 -0.000 0.000 0.300 155 F C 2.229 178.001 175.800 -0.046 0.000 1.095 155 F CA 0.044 58.038 58.000 -0.010 0.000 1.249 155 F CB -1.245 37.782 39.000 0.045 0.000 0.995 155 F HN 0.162 nan 8.300 nan 0.000 0.480 156 I N -0.203 120.397 120.570 0.050 0.000 2.179 156 I HA -0.319 3.851 4.170 -0.000 0.000 0.242 156 I C 2.628 178.702 176.117 -0.071 0.000 1.088 156 I CA 1.305 62.564 61.300 -0.068 0.000 1.357 156 I CB -0.778 37.066 38.000 -0.260 0.000 1.051 156 I HN 0.109 nan 8.210 nan 0.000 0.409 157 A N 0.646 123.412 122.820 -0.091 0.000 1.902 157 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 157 A C 2.359 179.927 177.584 -0.027 0.000 1.181 157 A CA 1.602 53.588 52.037 -0.084 0.000 0.623 157 A CB -0.563 18.381 19.000 -0.093 0.000 0.818 157 A HN 0.316 nan 8.150 nan 0.000 0.443 158 M N -1.357 118.252 119.600 0.015 0.000 2.065 158 M HA -0.197 4.283 4.480 -0.000 0.000 0.259 158 M C 2.257 178.581 176.300 0.040 0.000 1.069 158 M CA 2.158 57.483 55.300 0.041 0.000 1.110 158 M CB -0.459 32.196 32.600 0.093 0.000 1.328 158 M HN 0.499 nan 8.290 nan 0.000 0.405 159 E N 0.585 120.816 120.200 0.052 0.000 2.058 159 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 159 E C 1.798 178.427 176.600 0.048 0.000 0.997 159 E CA 2.015 58.444 56.400 0.048 0.000 0.801 159 E CB -0.151 29.583 29.700 0.057 0.000 0.746 159 E HN 0.441 nan 8.360 nan 0.000 0.450 160 A N -0.617 122.224 122.820 0.036 0.000 2.067 160 A HA 0.267 4.587 4.320 -0.000 0.000 0.217 160 A C 1.695 179.315 177.584 0.060 0.000 1.156 160 A CA 1.006 53.082 52.037 0.065 0.000 0.683 160 A CB -0.636 18.360 19.000 -0.007 0.000 0.808 160 A HN 0.554 nan 8.150 nan 0.000 0.455 161 G N -0.806 108.008 108.800 0.023 0.000 2.289 161 G HA2 0.028 3.988 3.960 -0.000 0.000 0.280 161 G HA3 0.028 3.988 3.960 -0.000 0.000 0.280 161 G C 0.064 174.970 174.900 0.010 0.000 1.089 161 G CA 0.612 45.725 45.100 0.022 0.000 0.939 161 G HN 1.826 nan 8.290 nan 0.000 0.499 162 V N -3.223 116.675 119.914 -0.027 0.000 3.078 162 V HA 0.916 5.036 4.120 -0.000 0.000 0.311 162 V C 0.733 176.789 176.094 -0.064 0.000 1.138 162 V CA -0.366 61.904 62.300 -0.049 0.000 1.007 162 V CB 1.526 33.282 31.823 -0.111 0.000 1.045 162 V HN 1.457 nan 8.190 nan 0.000 0.432 163 S N 0.871 116.537 115.700 -0.057 0.000 2.552 163 S HA 0.089 4.559 4.470 -0.000 0.000 0.289 163 S C 1.168 175.720 174.600 -0.081 0.000 1.304 163 S CA 0.087 58.253 58.200 -0.057 0.000 1.063 163 S CB 0.947 64.120 63.200 -0.045 0.000 0.848 163 S HN 2.076 nan 8.310 nan 0.000 0.499 164 V N 3.407 123.275 119.914 -0.077 0.000 3.241 164 V HA -0.065 4.055 4.120 -0.000 0.000 0.269 164 V C 1.903 177.941 176.094 -0.093 0.000 1.151 164 V CA 1.318 63.561 62.300 -0.095 0.000 1.158 164 V CB -1.081 30.688 31.823 -0.091 0.000 0.764 164 V HN 0.905 nan 8.190 nan 0.000 0.508 165 Q N 0.291 120.046 119.800 -0.076 0.000 2.245 165 Q HA -0.058 4.282 4.340 -0.000 0.000 0.201 165 Q C 0.988 176.945 176.000 -0.072 0.000 0.955 165 Q CA 1.285 57.048 55.803 -0.067 0.000 0.870 165 Q CB -0.001 28.708 28.738 -0.049 0.000 0.945 165 Q HN 0.697 nan 8.270 nan 0.000 0.461 166 D N 0.227 120.576 120.400 -0.086 0.000 2.358 166 D HA 0.083 4.723 4.640 -0.000 0.000 0.224 166 D C -0.532 175.690 176.300 -0.131 0.000 1.123 166 D CA 0.204 54.148 54.000 -0.094 0.000 0.833 166 D CB 0.843 41.588 40.800 -0.091 0.000 0.946 166 D HN -0.068 nan 8.370 nan 0.000 0.505 167 V N 1.483 121.315 119.914 -0.137 0.000 2.378 167 V HA 0.243 4.362 4.120 -0.000 0.000 0.288 167 V C -0.076 175.938 176.094 -0.134 0.000 1.016 167 V CA -0.693 61.507 62.300 -0.167 0.000 0.840 167 V CB 2.014 33.715 31.823 -0.203 0.000 0.994 167 V HN -0.099 nan 8.190 nan 0.000 0.431 168 Q N 2.917 122.650 119.800 -0.112 0.000 2.345 168 Q HA 0.893 5.233 4.340 -0.000 0.000 0.268 168 Q C -0.621 175.344 176.000 -0.059 0.000 1.054 168 Q CA -0.788 54.975 55.803 -0.067 0.000 0.835 168 Q CB 2.856 31.578 28.738 -0.026 0.000 1.339 168 Q HN 0.884 nan 8.270 nan 0.000 0.447 169 A N 2.027 124.842 122.820 -0.010 0.000 2.512 169 A HA 0.546 4.866 4.320 -0.000 0.000 0.294 169 A C -1.563 176.112 177.584 0.152 0.000 1.054 169 A CA -0.605 51.478 52.037 0.077 0.000 0.756 169 A CB 1.389 20.363 19.000 -0.044 0.000 1.293 169 A HN 0.648 nan 8.150 nan 0.000 0.395 170 M N 2.443 122.158 119.600 0.192 0.000 2.409 170 M HA 0.853 5.333 4.480 -0.000 0.000 0.329 170 M C -1.109 175.253 176.300 0.104 0.000 1.180 170 M CA -1.158 54.208 55.300 0.109 0.000 1.053 170 M CB 1.235 33.865 32.600 0.050 0.000 1.586 170 M HN 1.345 nan 8.290 nan 0.000 0.461 171 L N 3.888 125.116 121.223 0.008 0.000 2.545 171 L HA 0.767 5.106 4.340 -0.000 0.000 0.258 171 L C -2.043 174.757 176.870 -0.117 0.000 0.942 171 L CA -0.662 54.145 54.840 -0.056 0.000 0.855 171 L CB 1.604 43.625 42.059 -0.063 0.000 1.374 171 L HN 0.882 nan 8.230 nan 0.000 0.411 172 M N 1.997 121.494 119.600 -0.171 0.000 2.775 172 M HA 0.989 5.469 4.480 -0.000 0.000 0.296 172 M C 0.393 176.475 176.300 -0.363 0.000 1.248 172 M CA -0.247 54.893 55.300 -0.266 0.000 0.800 172 M CB 2.147 34.570 32.600 -0.295 0.000 1.765 172 M HN 1.185 nan 8.290 nan 0.000 0.472 173 G N -0.263 108.106 108.800 -0.719 0.000 2.592 173 G HA2 0.162 4.122 3.960 -0.000 0.000 0.684 173 G HA3 0.162 4.122 3.960 -0.000 0.000 0.684 173 G C -0.446 173.924 174.900 -0.882 0.000 1.291 173 G CA -0.723 43.740 45.100 -1.063 0.000 0.891 173 G HN 1.141 nan 8.290 nan 0.000 0.544 174 G N -1.359 107.090 108.800 -0.584 0.000 2.594 174 G HA2 0.472 4.432 3.960 -0.000 0.000 0.243 174 G HA3 0.472 4.432 3.960 -0.000 0.000 0.243 174 G C 0.126 174.982 174.900 -0.074 0.000 1.229 174 G CA 0.450 45.439 45.100 -0.185 0.000 0.843 174 G HN 1.380 nan 8.290 nan 0.000 0.578 175 H N 0.020 119.035 119.070 -0.092 0.000 3.045 175 H HA 0.506 5.062 4.556 -0.000 0.000 0.254 175 H C 0.675 175.980 175.328 -0.038 0.000 1.747 175 H CA 0.608 56.616 56.048 -0.067 0.000 1.444 175 H CB -0.405 29.329 29.762 -0.046 0.000 1.778 175 H HN 0.695 nan 8.280 nan 0.000 0.544 176 G N 1.963 110.648 108.800 -0.192 0.000 2.634 176 G HA2 0.022 3.982 3.960 -0.000 0.000 0.309 176 G HA3 0.022 3.982 3.960 -0.000 0.000 0.309 176 G C -0.049 174.772 174.900 -0.131 0.000 1.299 176 G CA -0.537 44.461 45.100 -0.171 0.000 0.798 176 G HN 0.291 nan 8.290 nan 0.000 0.490 177 D N 0.007 120.354 120.400 -0.088 0.000 2.158 177 D HA -0.078 4.562 4.640 -0.000 0.000 0.197 177 D C 1.916 178.184 176.300 -0.052 0.000 0.995 177 D CA 1.363 55.324 54.000 -0.065 0.000 0.846 177 D CB 0.121 40.895 40.800 -0.043 0.000 0.941 177 D HN 0.421 nan 8.370 nan 0.000 0.456 178 E N 0.023 120.200 120.200 -0.037 0.000 2.516 178 E HA 0.003 4.353 4.350 -0.000 0.000 0.199 178 E C 0.864 177.440 176.600 -0.039 0.000 1.069 178 E CA -0.212 56.176 56.400 -0.020 0.000 0.876 178 E CB -0.405 29.303 29.700 0.014 0.000 0.843 178 E HN 0.380 nan 8.360 nan 0.000 0.530 179 M N 0.927 120.484 119.600 -0.072 0.000 2.219 179 M HA -0.100 4.380 4.480 -0.000 0.000 0.340 179 M C -0.766 175.473 176.300 -0.100 0.000 1.135 179 M CA 0.777 56.015 55.300 -0.102 0.000 0.976 179 M CB 0.465 33.002 32.600 -0.104 0.000 1.713 179 M HN -0.188 nan 8.290 nan 0.000 0.457 180 V N 8.103 127.943 119.914 -0.124 0.000 2.276 180 V HA 0.380 4.500 4.120 -0.000 0.000 0.268 180 V C -2.088 173.919 176.094 -0.145 0.000 1.032 180 V CA -1.343 60.889 62.300 -0.112 0.000 0.810 180 V CB 0.523 32.300 31.823 -0.077 0.000 1.060 180 V HN 0.750 nan 8.190 nan 0.000 0.446 181 P HA 0.327 nan 4.420 nan 0.000 0.274 181 P C -0.801 176.393 177.300 -0.176 0.000 1.231 181 P CA -0.243 62.643 63.100 -0.357 0.000 0.790 181 P CB 1.521 32.718 31.700 -0.839 0.000 0.951 182 L N 3.464 124.678 121.223 -0.015 0.000 2.384 182 L HA 0.293 4.633 4.340 -0.000 0.000 0.261 182 L C -1.709 175.327 176.870 0.277 0.000 1.024 182 L CA -1.936 53.012 54.840 0.180 0.000 0.899 182 L CB 1.690 43.946 42.059 0.330 0.000 1.243 182 L HN 0.137 nan 8.230 nan 0.000 0.449 183 P HA -0.170 nan 4.420 nan 0.000 0.216 183 P C 1.586 178.952 177.300 0.110 0.000 1.150 183 P CA 1.175 64.408 63.100 0.221 0.000 0.843 183 P CB 0.185 31.976 31.700 0.152 0.000 0.787 184 R N -1.198 119.318 120.500 0.026 0.000 2.120 184 R HA -0.060 4.280 4.340 -0.000 0.000 0.234 184 R C 0.543 176.621 176.300 -0.370 0.000 1.123 184 R CA 1.084 57.063 56.100 -0.202 0.000 0.975 184 R CB -0.448 29.655 30.300 -0.328 0.000 0.866 184 R HN 0.135 nan 8.270 nan 0.000 0.446 185 F N 0.185 120.183 119.950 0.080 0.000 2.975 185 F HA 0.338 4.865 4.527 -0.000 0.000 0.311 185 F C -0.530 175.320 175.800 0.083 0.000 1.239 185 F CA -0.255 57.789 58.000 0.072 0.000 1.282 185 F CB 0.979 40.020 39.000 0.067 0.000 1.071 185 F HN -0.228 nan 8.300 nan 0.000 0.516 186 S N 0.058 115.848 115.700 0.150 0.000 2.614 186 S HA 0.687 5.157 4.470 -0.000 0.000 0.288 186 S C -0.129 174.481 174.600 0.017 0.000 1.137 186 S CA -0.773 57.478 58.200 0.086 0.000 0.992 186 S CB 1.805 65.061 63.200 0.093 0.000 1.026 186 S HN 0.316 nan 8.310 nan 0.000 0.486 187 T N -0.275 114.266 114.554 -0.022 0.000 2.864 187 T HA 0.778 5.128 4.350 -0.000 0.000 0.299 187 T C -0.926 173.704 174.700 -0.117 0.000 1.166 187 T CA -0.780 61.298 62.100 -0.036 0.000 1.007 187 T CB 0.954 69.824 68.868 0.004 0.000 1.219 187 T HN 0.438 nan 8.240 nan 0.000 0.506 188 I N 1.770 122.249 120.570 -0.152 0.000 2.448 188 I HA 0.362 4.532 4.170 -0.000 0.000 0.281 188 I C 0.165 176.215 176.117 -0.110 0.000 1.027 188 I CA -0.728 60.416 61.300 -0.260 0.000 1.111 188 I CB 1.646 39.224 38.000 -0.704 0.000 1.236 188 I HN 0.944 nan 8.210 nan 0.000 0.452 189 S N 4.474 120.131 115.700 -0.072 0.000 3.614 189 S HA -0.217 4.253 4.470 -0.000 0.000 0.360 189 S C 1.240 175.848 174.600 0.014 0.000 1.023 189 S CA 0.992 59.181 58.200 -0.018 0.000 1.114 189 S CB -1.051 62.150 63.200 0.001 0.000 0.907 189 S HN 1.314 nan 8.310 nan 0.000 0.470 190 G N -0.613 108.192 108.800 0.009 0.000 2.225 190 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.254 190 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.254 190 G C 0.058 174.988 174.900 0.050 0.000 0.988 190 G CA 0.179 45.295 45.100 0.028 0.000 0.625 190 G HN 0.767 nan 8.290 nan 0.000 0.527 191 I N 2.436 123.059 120.570 0.088 0.000 2.365 191 I HA 0.346 4.516 4.170 -0.000 0.000 0.291 191 I C -2.023 174.196 176.117 0.170 0.000 1.004 191 I CA -2.450 58.947 61.300 0.160 0.000 1.311 191 I CB 1.448 39.636 38.000 0.313 0.000 1.401 191 I HN -0.158 nan 8.210 nan 0.000 0.491 192 P HA -0.086 nan 4.420 nan 0.000 0.264 192 P C 1.079 178.501 177.300 0.204 0.000 1.183 192 P CA -0.082 63.080 63.100 0.102 0.000 0.763 192 P CB 0.551 32.282 31.700 0.052 0.000 0.807 193 V N 1.650 121.643 119.914 0.132 0.000 2.490 193 V HA -0.238 3.882 4.120 -0.000 0.000 0.250 193 V C 1.881 178.112 176.094 0.227 0.000 1.061 193 V CA 2.129 64.528 62.300 0.165 0.000 1.064 193 V CB -1.931 29.904 31.823 0.019 0.000 0.670 193 V HN 0.586 nan 8.190 nan 0.000 0.461 194 S N -0.009 115.774 115.700 0.139 0.000 2.465 194 S HA -0.201 4.269 4.470 -0.000 0.000 0.241 194 S C 1.725 176.373 174.600 0.080 0.000 1.000 194 S CA 1.500 59.757 58.200 0.095 0.000 0.964 194 S CB -0.640 62.592 63.200 0.053 0.000 0.763 194 S HN 0.720 nan 8.310 nan 0.000 0.512 195 E N 0.018 120.282 120.200 0.107 0.000 2.371 195 E HA 0.150 4.500 4.350 -0.000 0.000 0.194 195 E C 0.793 177.274 176.600 -0.198 0.000 1.012 195 E CA 0.482 56.848 56.400 -0.057 0.000 0.860 195 E CB -0.123 29.501 29.700 -0.126 0.000 0.811 195 E HN 0.723 nan 8.360 nan 0.000 0.502 196 F N -0.363 119.583 119.950 -0.007 0.000 2.553 196 F HA 0.277 4.804 4.527 -0.000 0.000 0.282 196 F C 1.128 176.928 175.800 -0.001 0.000 1.089 196 F CA 0.078 58.074 58.000 -0.006 0.000 1.411 196 F CB 0.714 39.707 39.000 -0.012 0.000 1.125 196 F HN -0.212 nan 8.300 nan 0.000 0.610 197 I N 0.345 121.032 120.570 0.194 0.000 2.406 197 I HA 0.476 4.646 4.170 -0.000 0.000 0.290 197 I C 0.040 176.202 176.117 0.075 0.000 0.999 197 I CA -1.268 60.101 61.300 0.116 0.000 1.124 197 I CB 1.464 39.529 38.000 0.108 0.000 1.289 197 I HN -0.104 nan 8.210 nan 0.000 0.441 198 A N 7.751 130.601 122.820 0.050 0.000 2.520 198 A HA 0.224 4.544 4.320 -0.000 0.000 0.235 198 A C -1.658 175.948 177.584 0.038 0.000 1.065 198 A CA -0.685 51.372 52.037 0.033 0.000 0.764 198 A CB -0.267 18.746 19.000 0.022 0.000 1.002 198 A HN 0.590 nan 8.150 nan 0.000 0.502 199 P HA -0.247 nan 4.420 nan 0.000 0.216 199 P C 0.661 177.979 177.300 0.029 0.000 1.157 199 P CA 2.069 65.188 63.100 0.031 0.000 0.880 199 P CB -0.071 31.642 31.700 0.021 0.000 0.791 200 D N -1.232 119.180 120.400 0.020 0.000 2.097 200 D HA -0.193 4.447 4.640 -0.000 0.000 0.195 200 D C 2.025 178.335 176.300 0.016 0.000 0.989 200 D CA 0.957 54.966 54.000 0.014 0.000 0.827 200 D CB -0.804 40.001 40.800 0.008 0.000 0.966 200 D HN -0.055 nan 8.370 nan 0.000 0.456 201 R N -0.104 120.409 120.500 0.021 0.000 2.075 201 R HA 0.024 4.364 4.340 -0.000 0.000 0.232 201 R C 2.018 178.342 176.300 0.040 0.000 1.126 201 R CA 0.620 56.734 56.100 0.023 0.000 0.963 201 R CB -0.983 29.334 30.300 0.028 0.000 0.858 201 R HN 0.299 nan 8.270 nan 0.000 0.435 202 L N 0.183 121.441 121.223 0.060 0.000 2.083 202 L HA 0.017 4.357 4.340 -0.000 0.000 0.209 202 L C 1.976 178.899 176.870 0.087 0.000 1.083 202 L CA 2.174 57.071 54.840 0.095 0.000 0.752 202 L CB -0.978 41.141 42.059 0.101 0.000 0.899 202 L HN 0.249 nan 8.230 nan 0.000 0.433 203 A N -1.378 121.472 122.820 0.050 0.000 1.933 203 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 203 A C 2.193 179.786 177.584 0.014 0.000 1.175 203 A CA 1.654 53.709 52.037 0.030 0.000 0.628 203 A CB -0.466 18.544 19.000 0.016 0.000 0.814 203 A HN 0.644 nan 8.150 nan 0.000 0.444 204 Q N -0.646 119.158 119.800 0.006 0.000 2.079 204 Q HA -0.068 4.271 4.340 -0.000 0.000 0.200 204 Q C 2.019 177.996 176.000 -0.038 0.000 0.974 204 Q CA 1.363 57.151 55.803 -0.026 0.000 0.840 204 Q CB -0.265 28.451 28.738 -0.037 0.000 0.898 204 Q HN 0.739 nan 8.270 nan 0.000 0.430 205 I N 0.040 120.618 120.570 0.014 0.000 2.286 205 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 205 I C 2.186 178.389 176.117 0.143 0.000 1.115 205 I CA 0.797 62.143 61.300 0.076 0.000 1.392 205 I CB -0.189 37.939 38.000 0.214 0.000 1.065 205 I HN 0.042 nan 8.210 nan 0.000 0.418 206 V N 0.574 120.544 119.914 0.093 0.000 2.343 206 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 206 V C 2.502 178.581 176.094 -0.024 0.000 1.051 206 V CA 2.061 64.355 62.300 -0.010 0.000 1.036 206 V CB -0.529 31.270 31.823 -0.039 0.000 0.654 206 V HN 0.397 nan 8.190 nan 0.000 0.451 207 E N 0.451 120.638 120.200 -0.022 0.000 2.072 207 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 207 E C 2.351 178.929 176.600 -0.036 0.000 0.985 207 E CA 1.337 57.716 56.400 -0.034 0.000 0.801 207 E CB -0.317 29.360 29.700 -0.038 0.000 0.750 207 E HN 0.435 nan 8.360 nan 0.000 0.452 208 R N -0.604 119.853 120.500 -0.072 0.000 2.096 208 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 208 R C 1.957 178.312 176.300 0.093 0.000 1.127 208 R CA 1.812 57.831 56.100 -0.134 0.000 0.968 208 R CB -0.355 29.637 30.300 -0.514 0.000 0.861 208 R HN 0.193 nan 8.270 nan 0.000 0.440 209 T N 0.534 115.223 114.554 0.224 0.000 2.674 209 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 209 T C 1.715 176.480 174.700 0.109 0.000 1.039 209 T CA 1.562 63.846 62.100 0.306 0.000 1.150 209 T CB -0.160 68.811 68.868 0.173 0.000 0.864 209 T HN 0.378 nan 8.240 nan 0.000 0.427 210 R N 0.986 121.497 120.500 0.018 0.000 2.159 210 R HA 0.000 4.340 4.340 -0.000 0.000 0.237 210 R C 1.784 178.067 176.300 -0.029 0.000 1.131 210 R CA 1.057 57.139 56.100 -0.031 0.000 0.982 210 R CB -0.067 30.204 30.300 -0.048 0.000 0.868 210 R HN 0.326 nan 8.270 nan 0.000 0.453 211 K N -0.649 119.752 120.400 0.001 0.000 2.414 211 K HA 0.149 4.469 4.320 -0.000 0.000 0.204 211 K C 1.472 178.091 176.600 0.032 0.000 1.026 211 K CA 0.090 56.373 56.287 -0.006 0.000 1.108 211 K CB 1.259 33.749 32.500 -0.017 0.000 0.855 211 K HN 0.170 nan 8.250 nan 0.000 0.517 212 G N 1.223 110.080 108.800 0.095 0.000 2.475 212 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 212 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 212 G C 1.331 176.290 174.900 0.098 0.000 1.125 212 G CA 1.217 46.420 45.100 0.171 0.000 0.755 212 G HN 0.416 nan 8.290 nan 0.000 0.565 213 G N 0.682 109.508 108.800 0.045 0.000 2.394 213 G HA2 0.111 4.071 3.960 -0.000 0.000 0.214 213 G HA3 0.111 4.071 3.960 -0.000 0.000 0.214 213 G C 1.802 176.712 174.900 0.017 0.000 1.176 213 G CA 1.230 46.347 45.100 0.028 0.000 0.786 213 G HN 0.553 nan 8.290 nan 0.000 0.533 214 G N 0.464 109.264 108.800 0.001 0.000 2.442 214 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.219 214 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.219 214 G C 1.502 176.406 174.900 0.008 0.000 1.141 214 G CA 1.254 46.353 45.100 -0.002 0.000 0.763 214 G HN 0.544 nan 8.290 nan 0.000 0.554 215 E N 0.061 120.273 120.200 0.019 0.000 2.038 215 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 215 E C 2.450 179.065 176.600 0.026 0.000 1.000 215 E CA 1.076 57.490 56.400 0.024 0.000 0.803 215 E CB -0.119 29.608 29.700 0.044 0.000 0.750 215 E HN 0.324 nan 8.360 nan 0.000 0.448 216 I N 0.958 121.549 120.570 0.034 0.000 2.226 216 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 216 I C 2.575 178.697 176.117 0.009 0.000 1.100 216 I CA 0.764 62.078 61.300 0.023 0.000 1.374 216 I CB -1.190 36.822 38.000 0.020 0.000 1.057 216 I HN 0.118 nan 8.210 nan 0.000 0.413 217 V N 1.751 121.668 119.914 0.006 0.000 2.392 217 V HA -0.269 3.851 4.120 -0.000 0.000 0.249 217 V C 2.243 178.336 176.094 -0.002 0.000 1.059 217 V CA 1.711 64.009 62.300 -0.002 0.000 1.051 217 V CB -0.802 31.020 31.823 -0.001 0.000 0.658 217 V HN 0.446 nan 8.190 nan 0.000 0.455 218 N N -0.071 118.630 118.700 0.002 0.000 2.270 218 N HA -0.018 4.722 4.740 -0.000 0.000 0.181 218 N C 1.752 177.265 175.510 0.004 0.000 1.016 218 N CA 1.112 54.164 53.050 0.002 0.000 0.870 218 N CB -0.202 38.285 38.487 0.001 0.000 0.979 218 N HN 0.407 nan 8.380 nan 0.000 0.431 219 L N 0.394 121.622 121.223 0.008 0.000 2.072 219 L HA 0.009 4.349 4.340 -0.000 0.000 0.205 219 L C 2.131 179.008 176.870 0.011 0.000 1.079 219 L CA 0.676 55.523 54.840 0.011 0.000 0.752 219 L CB -0.296 41.773 42.059 0.017 0.000 0.906 219 L HN 0.070 nan 8.230 nan 0.000 0.436 220 L N -0.875 120.352 121.223 0.005 0.000 2.131 220 L HA -0.101 4.239 4.340 -0.000 0.000 0.206 220 L C 1.614 178.481 176.870 -0.004 0.000 1.087 220 L CA 0.696 55.536 54.840 0.000 0.000 0.767 220 L CB -0.280 41.768 42.059 -0.019 0.000 0.917 220 L HN 0.255 nan 8.230 nan 0.000 0.441 221 K N -1.499 118.897 120.400 -0.006 0.000 3.507 221 K HA -0.301 4.019 4.320 -0.000 0.000 0.287 221 K C 1.390 177.986 176.600 -0.007 0.000 0.922 221 K CA 1.875 58.160 56.287 -0.003 0.000 1.216 221 K CB -1.777 30.726 32.500 0.004 0.000 1.428 221 K HN 0.556 nan 8.250 nan 0.000 0.453 222 T N -2.142 112.403 114.554 -0.016 0.000 3.023 222 T HA 0.412 4.762 4.350 -0.000 0.000 0.253 222 T C 0.630 175.302 174.700 -0.046 0.000 1.038 222 T CA 0.478 62.569 62.100 -0.015 0.000 0.962 222 T CB 1.242 70.112 68.868 0.003 0.000 1.018 222 T HN 0.506 nan 8.240 nan 0.000 0.521 223 G N 0.704 109.453 108.800 -0.086 0.000 2.548 223 G HA2 0.536 4.496 3.960 -0.000 0.000 0.301 223 G HA3 0.536 4.496 3.960 -0.000 0.000 0.301 223 G C -1.230 173.609 174.900 -0.101 0.000 1.349 223 G CA -0.346 44.672 45.100 -0.137 0.000 0.792 223 G HN 0.447 nan 8.290 nan 0.000 0.481 224 S N -0.796 114.851 115.700 -0.088 0.000 2.747 224 S HA 0.839 5.309 4.470 -0.000 0.000 0.300 224 S C 0.591 175.211 174.600 0.033 0.000 1.121 224 S CA -0.001 58.190 58.200 -0.016 0.000 0.995 224 S CB 1.400 64.611 63.200 0.018 0.000 1.113 224 S HN 1.966 nan 8.310 nan 0.000 0.547 225 A N 0.246 123.087 122.820 0.036 0.000 2.492 225 A HA 0.467 4.787 4.320 -0.000 0.000 0.236 225 A C 0.150 177.799 177.584 0.108 0.000 1.078 225 A CA 0.345 52.382 52.037 0.000 0.000 0.773 225 A CB -0.630 18.369 19.000 -0.002 0.000 1.023 225 A HN 1.571 nan 8.150 nan 0.000 0.504 226 Y N -3.347 116.914 120.300 -0.066 0.000 2.506 226 Y HA 0.222 4.772 4.550 -0.000 0.000 0.290 226 Y C 1.153 177.044 175.900 -0.016 0.000 1.003 226 Y CA -0.175 57.886 58.100 -0.065 0.000 1.082 226 Y CB -0.382 38.021 38.460 -0.095 0.000 1.399 226 Y HN 0.416 nan 8.280 nan 0.000 0.586 227 Y N 1.829 122.056 120.300 -0.121 0.000 2.163 227 Y HA 0.077 4.627 4.550 -0.000 0.000 0.288 227 Y C 2.788 178.813 175.900 0.208 0.000 1.136 227 Y CA 2.008 60.184 58.100 0.126 0.000 1.147 227 Y CB -0.775 37.673 38.460 -0.020 0.000 0.987 227 Y HN 0.308 nan 8.280 nan 0.000 0.509 228 A N -0.060 122.871 122.820 0.186 0.000 1.872 228 A HA -0.045 4.275 4.320 -0.000 0.000 0.214 228 A C -0.123 177.461 177.584 -0.000 0.000 1.187 228 A CA 1.215 53.274 52.037 0.037 0.000 0.614 228 A CB -1.789 17.206 19.000 -0.010 0.000 0.826 228 A HN 0.262 nan 8.150 nan 0.000 0.442 229 P HA -0.173 nan 4.420 nan 0.000 0.216 229 P C 1.689 179.008 177.300 0.032 0.000 1.153 229 P CA 2.149 65.265 63.100 0.027 0.000 0.858 229 P CB -0.068 31.674 31.700 0.070 0.000 0.789 230 A N -0.463 122.435 122.820 0.130 0.000 1.929 230 A HA 0.014 4.334 4.320 -0.000 0.000 0.216 230 A C 2.276 179.848 177.584 -0.020 0.000 1.176 230 A CA 1.690 53.845 52.037 0.198 0.000 0.628 230 A CB -1.471 17.805 19.000 0.460 0.000 0.816 230 A HN 0.179 nan 8.150 nan 0.000 0.444 231 A N -0.018 122.594 122.820 -0.347 0.000 1.930 231 A HA 0.202 4.522 4.320 -0.000 0.000 0.217 231 A C 2.464 179.771 177.584 -0.461 0.000 1.175 231 A CA 1.904 53.366 52.037 -0.958 0.000 0.627 231 A CB -0.887 17.465 19.000 -1.080 0.000 0.815 231 A HN 0.938 nan 8.150 nan 0.000 0.443 232 A N -0.937 121.726 122.820 -0.262 0.000 1.873 232 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 232 A C 2.294 179.799 177.584 -0.133 0.000 1.186 232 A CA 2.219 54.150 52.037 -0.178 0.000 0.616 232 A CB -1.289 17.633 19.000 -0.130 0.000 0.823 232 A HN 0.408 nan 8.150 nan 0.000 0.442 233 T N 0.349 114.845 114.554 -0.096 0.000 2.788 233 T HA -0.012 4.338 4.350 -0.000 0.000 0.268 233 T C 2.130 176.800 174.700 -0.051 0.000 1.044 233 T CA 1.483 63.550 62.100 -0.056 0.000 1.139 233 T CB -0.361 68.497 68.868 -0.017 0.000 0.867 233 T HN 0.580 nan 8.240 nan 0.000 0.454 234 A N 0.959 123.737 122.820 -0.071 0.000 1.929 234 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 234 A C 2.248 179.785 177.584 -0.079 0.000 1.176 234 A CA 1.279 53.286 52.037 -0.050 0.000 0.628 234 A CB -0.591 18.389 19.000 -0.033 0.000 0.816 234 A HN 0.476 nan 8.150 nan 0.000 0.444 235 Q N -1.113 118.609 119.800 -0.131 0.000 2.170 235 Q HA -0.114 4.225 4.340 -0.000 0.000 0.203 235 Q C 2.050 178.007 176.000 -0.071 0.000 0.976 235 Q CA 1.446 57.181 55.803 -0.113 0.000 0.858 235 Q CB -0.140 28.512 28.738 -0.143 0.000 0.907 235 Q HN 0.742 nan 8.270 nan 0.000 0.433 236 M N -1.065 118.497 119.600 -0.063 0.000 2.123 236 M HA -0.149 4.331 4.480 -0.000 0.000 0.263 236 M C 2.137 178.423 176.300 -0.025 0.000 1.069 236 M CA 0.869 56.145 55.300 -0.040 0.000 1.133 236 M CB 0.024 32.600 32.600 -0.040 0.000 1.356 236 M HN 0.052 nan 8.290 nan 0.000 0.415 237 V N 0.656 120.556 119.914 -0.022 0.000 2.287 237 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 237 V C 2.266 178.355 176.094 -0.009 0.000 1.053 237 V CA 2.262 64.557 62.300 -0.009 0.000 1.027 237 V CB -0.821 31.000 31.823 -0.003 0.000 0.646 237 V HN 0.548 nan 8.190 nan 0.000 0.447 238 E N 0.117 120.306 120.200 -0.018 0.000 2.085 238 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 238 E C 2.239 178.831 176.600 -0.014 0.000 0.994 238 E CA 1.485 57.875 56.400 -0.017 0.000 0.801 238 E CB -0.212 29.471 29.700 -0.027 0.000 0.743 238 E HN 0.571 nan 8.360 nan 0.000 0.453 239 A N 0.548 123.358 122.820 -0.018 0.000 1.908 239 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 239 A C 2.414 179.996 177.584 -0.003 0.000 1.181 239 A CA 1.650 53.679 52.037 -0.013 0.000 0.627 239 A CB -0.719 18.272 19.000 -0.015 0.000 0.818 239 A HN 0.229 nan 8.150 nan 0.000 0.445 240 V N 0.134 120.048 119.914 0.000 0.000 2.244 240 V HA -0.245 3.875 4.120 -0.000 0.000 0.244 240 V C 2.569 178.668 176.094 0.008 0.000 1.042 240 V CA 1.990 64.294 62.300 0.008 0.000 1.006 240 V CB -0.824 31.007 31.823 0.013 0.000 0.641 240 V HN 0.573 nan 8.190 nan 0.000 0.446 241 L N -0.420 120.806 121.223 0.006 0.000 2.131 241 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 241 L C 2.134 179.007 176.870 0.004 0.000 1.092 241 L CA 1.561 56.405 54.840 0.006 0.000 0.759 241 L CB -0.514 41.548 42.059 0.005 0.000 0.903 241 L HN 0.325 nan 8.230 nan 0.000 0.435 242 K N -0.627 119.774 120.400 0.002 0.000 2.372 242 K HA 0.040 4.360 4.320 -0.000 0.000 0.200 242 K C -0.181 176.420 176.600 0.001 0.000 1.022 242 K CA -0.085 56.203 56.287 0.001 0.000 1.125 242 K CB 0.184 32.683 32.500 -0.001 0.000 0.855 242 K HN -0.010 nan 8.250 nan 0.000 0.524 243 D N 2.237 122.638 120.400 0.002 0.000 2.740 243 D HA -0.172 4.468 4.640 -0.000 0.000 0.231 243 D C 0.180 176.481 176.300 0.001 0.000 1.194 243 D CA 0.787 54.789 54.000 0.003 0.000 0.673 243 D CB -0.537 40.266 40.800 0.004 0.000 0.995 243 D HN 0.221 nan 8.370 nan 0.000 0.411 244 K N 0.813 121.213 120.400 -0.001 0.000 2.365 244 K HA -0.007 4.313 4.320 -0.000 0.000 0.197 244 K C 0.495 177.093 176.600 -0.002 0.000 1.042 244 K CA 0.157 56.441 56.287 -0.003 0.000 0.987 244 K CB 0.318 32.813 32.500 -0.008 0.000 0.779 244 K HN 0.111 nan 8.250 nan 0.000 0.484 245 K N 1.377 121.777 120.400 0.000 0.000 3.239 245 K HA -0.135 4.185 4.320 -0.000 0.000 0.270 245 K C -0.954 175.646 176.600 -0.000 0.000 1.049 245 K CA 0.519 56.808 56.287 0.002 0.000 0.769 245 K CB -1.416 31.085 32.500 0.003 0.000 1.305 245 K HN 0.123 nan 8.250 nan 0.000 0.469 246 R N -0.057 120.441 120.500 -0.004 0.000 2.490 246 R HA 0.267 4.607 4.340 -0.000 0.000 0.280 246 R C 0.459 176.757 176.300 -0.004 0.000 1.077 246 R CA -0.575 55.520 56.100 -0.009 0.000 1.065 246 R CB 0.630 30.919 30.300 -0.018 0.000 1.003 246 R HN 0.017 nan 8.270 nan 0.000 0.470 247 V N 5.961 125.873 119.914 -0.004 0.000 2.304 247 V HA 0.326 4.446 4.120 -0.000 0.000 0.262 247 V C 0.345 176.436 176.094 -0.006 0.000 1.061 247 V CA -0.149 62.151 62.300 0.000 0.000 0.872 247 V CB -0.014 31.813 31.823 0.006 0.000 1.077 247 V HN 0.687 nan 8.190 nan 0.000 0.480 248 M N 4.911 124.507 119.600 -0.007 0.000 2.569 248 M HA 0.731 5.211 4.480 -0.000 0.000 0.279 248 M C -3.190 173.101 176.300 -0.015 0.000 1.253 248 M CA -2.004 53.287 55.300 -0.016 0.000 0.867 248 M CB 2.942 35.527 32.600 -0.026 0.000 1.727 248 M HN 0.108 nan 8.290 nan 0.000 0.467 249 P HA 0.360 nan 4.420 nan 0.000 0.287 249 P C -1.055 176.223 177.300 -0.037 0.000 1.281 249 P CA -0.259 62.819 63.100 -0.037 0.000 0.781 249 P CB 1.378 33.044 31.700 -0.056 0.000 0.903 250 V N 0.007 119.910 119.914 -0.018 0.000 3.206 250 V HA 0.862 4.982 4.120 -0.000 0.000 0.305 250 V C -0.807 175.306 176.094 0.032 0.000 1.257 250 V CA -1.569 60.727 62.300 -0.006 0.000 1.057 250 V CB 1.585 33.418 31.823 0.016 0.000 1.075 250 V HN 0.515 nan 8.190 nan 0.000 0.443 251 A N 1.434 124.289 122.820 0.059 0.000 2.376 251 A HA 0.888 5.208 4.320 -0.000 0.000 0.298 251 A C 0.342 178.148 177.584 0.370 0.000 1.271 251 A CA 0.304 52.444 52.037 0.171 0.000 0.926 251 A CB -0.650 18.426 19.000 0.127 0.000 1.141 251 A HN 2.207 nan 8.150 nan 0.000 0.539 252 A N 2.301 125.338 122.820 0.362 0.000 2.356 252 A HA 0.632 4.952 4.320 -0.000 0.000 0.323 252 A C -0.796 176.812 177.584 0.040 0.000 1.119 252 A CA -0.583 51.652 52.037 0.331 0.000 0.790 252 A CB 0.593 19.699 19.000 0.178 0.000 1.273 252 A HN 0.909 nan 8.150 nan 0.000 0.452 253 Y N 1.783 121.789 120.300 -0.490 0.000 2.465 253 Y HA 0.463 5.013 4.550 -0.000 0.000 0.331 253 Y C -0.351 175.393 175.900 -0.260 0.000 1.102 253 Y CA 0.024 57.664 58.100 -0.766 0.000 1.358 253 Y CB 0.223 38.193 38.460 -0.818 0.000 1.213 253 Y HN 0.502 nan 8.280 nan 0.000 0.525 254 L N 5.454 126.241 121.223 -0.728 0.000 2.334 254 L HA 0.436 4.776 4.340 -0.000 0.000 0.275 254 L C 0.557 177.086 176.870 -0.568 0.000 1.036 254 L CA -0.476 54.095 54.840 -0.448 0.000 0.807 254 L CB 1.717 43.639 42.059 -0.229 0.000 1.231 254 L HN 0.750 nan 8.230 nan 0.000 0.438 255 T N -3.046 111.345 114.554 -0.272 0.000 3.393 255 T HA 0.432 4.782 4.350 -0.000 0.000 0.298 255 T C 0.662 175.295 174.700 -0.112 0.000 1.004 255 T CA 0.224 62.217 62.100 -0.178 0.000 0.956 255 T CB 0.671 69.497 68.868 -0.069 0.000 1.182 255 T HN 0.951 nan 8.240 nan 0.000 0.497 256 G N 0.850 109.580 108.800 -0.117 0.000 2.977 256 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.211 256 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.211 256 G C -0.128 174.717 174.900 -0.092 0.000 0.994 256 G CA -0.773 44.273 45.100 -0.090 0.000 0.795 256 G HN 0.517 nan 8.290 nan 0.000 0.518 257 Q N -0.417 119.324 119.800 -0.097 0.000 2.333 257 Q HA 0.438 4.778 4.340 -0.000 0.000 0.299 257 Q C 0.671 176.634 176.000 -0.061 0.000 1.067 257 Q CA 0.548 56.254 55.803 -0.162 0.000 0.943 257 Q CB -0.089 28.585 28.738 -0.106 0.000 1.233 257 Q HN 0.552 nan 8.270 nan 0.000 0.401 258 Y N -0.162 120.112 120.300 -0.043 0.000 4.787 258 Y HA -0.325 4.225 4.550 -0.000 0.000 0.224 258 Y C 1.227 177.088 175.900 -0.066 0.000 1.017 258 Y CA 1.346 59.422 58.100 -0.040 0.000 1.949 258 Y CB -1.875 36.574 38.460 -0.020 0.000 1.605 258 Y HN 0.973 nan 8.280 nan 0.000 0.587 259 G N -0.455 108.346 108.800 0.001 0.000 2.137 259 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.237 259 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.237 259 G C -0.248 174.616 174.900 -0.059 0.000 1.002 259 G CA 0.070 45.153 45.100 -0.028 0.000 0.702 259 G HN 0.480 nan 8.290 nan 0.000 0.515 260 L N 0.258 121.435 121.223 -0.076 0.000 2.346 260 L HA 0.623 4.963 4.340 -0.000 0.000 0.276 260 L C 0.090 176.865 176.870 -0.157 0.000 1.006 260 L CA -0.944 53.806 54.840 -0.151 0.000 0.817 260 L CB 2.065 43.968 42.059 -0.260 0.000 1.272 260 L HN 0.248 nan 8.230 nan 0.000 0.421 261 N N 1.297 119.901 118.700 -0.160 0.000 2.225 261 N HA 0.163 4.903 4.740 -0.000 0.000 0.298 261 N C -1.117 174.290 175.510 -0.170 0.000 1.076 261 N CA -0.405 52.540 53.050 -0.174 0.000 0.792 261 N CB 1.914 40.339 38.487 -0.103 0.000 1.498 261 N HN 0.705 nan 8.380 nan 0.000 0.474 262 D N 1.855 122.092 120.400 -0.273 0.000 2.828 262 D HA -0.179 4.461 4.640 -0.000 0.000 0.241 262 D C -1.386 174.956 176.300 0.069 0.000 1.142 262 D CA 0.962 54.919 54.000 -0.071 0.000 0.755 262 D CB -1.124 39.763 40.800 0.143 0.000 1.014 262 D HN 0.557 nan 8.370 nan 0.000 0.420 263 I N 0.741 121.223 120.570 -0.147 0.000 2.771 263 I HA 0.280 4.450 4.170 -0.000 0.000 0.291 263 I C -1.336 174.835 176.117 0.090 0.000 1.527 263 I CA -0.998 60.380 61.300 0.130 0.000 1.024 263 I CB 1.029 39.021 38.000 -0.013 0.000 1.388 263 I HN -0.076 nan 8.210 nan 0.000 0.447 264 Y N 6.537 127.076 120.300 0.398 0.000 2.316 264 Y HA 0.545 5.095 4.550 -0.000 0.000 0.331 264 Y C -0.631 175.471 175.900 0.337 0.000 1.083 264 Y CA 0.387 58.684 58.100 0.329 0.000 1.206 264 Y CB 1.164 39.820 38.460 0.327 0.000 1.195 264 Y HN 0.391 nan 8.280 nan 0.000 0.497 265 F N 1.000 121.062 119.950 0.187 0.000 2.641 265 F HA 0.576 5.103 4.527 -0.000 0.000 0.308 265 F C 0.030 175.871 175.800 0.068 0.000 1.105 265 F CA -1.358 56.699 58.000 0.094 0.000 0.964 265 F CB 1.598 40.610 39.000 0.020 0.000 1.294 265 F HN 0.482 nan 8.300 nan 0.000 0.442 266 G N 3.476 112.007 108.800 -0.449 0.000 2.346 266 G HA2 0.501 4.461 3.960 -0.000 0.000 0.275 266 G HA3 0.501 4.461 3.960 -0.000 0.000 0.275 266 G C -1.123 173.631 174.900 -0.244 0.000 1.190 266 G CA 0.314 45.227 45.100 -0.312 0.000 1.015 266 G HN 1.137 nan 8.290 nan 0.000 0.441 267 V N 0.527 120.400 119.914 -0.067 0.000 3.049 267 V HA 0.802 4.922 4.120 -0.000 0.000 0.309 267 V C -2.675 173.420 176.094 0.002 0.000 1.148 267 V CA -2.852 59.433 62.300 -0.026 0.000 0.990 267 V CB 2.619 34.516 31.823 0.123 0.000 1.039 267 V HN 0.526 nan 8.190 nan 0.000 0.430 268 P HA 0.394 nan 4.420 nan 0.000 0.276 268 P C -0.437 176.886 177.300 0.039 0.000 1.235 268 P CA 0.153 63.257 63.100 0.007 0.000 0.772 268 P CB 1.504 33.195 31.700 -0.015 0.000 0.871 269 V N 1.828 121.759 119.914 0.029 0.000 3.167 269 V HA 0.584 4.704 4.120 -0.000 0.000 0.310 269 V C -0.680 175.427 176.094 0.023 0.000 1.207 269 V CA -1.153 61.169 62.300 0.036 0.000 1.059 269 V CB 2.307 34.158 31.823 0.047 0.000 1.079 269 V HN 0.201 nan 8.190 nan 0.000 0.446 270 I N 2.630 123.215 120.570 0.024 0.000 2.330 270 I HA 0.483 4.653 4.170 -0.000 0.000 0.289 270 I C -0.636 175.492 176.117 0.019 0.000 1.001 270 I CA -0.283 61.028 61.300 0.017 0.000 1.193 270 I CB 1.183 39.192 38.000 0.016 0.000 1.345 270 I HN 0.590 nan 8.210 nan 0.000 0.461 271 L N 6.981 128.212 121.223 0.013 0.000 2.287 271 L HA 0.849 5.189 4.340 -0.000 0.000 0.287 271 L C 0.106 176.982 176.870 0.010 0.000 1.022 271 L CA 0.342 55.191 54.840 0.014 0.000 0.814 271 L CB 1.305 43.369 42.059 0.007 0.000 1.217 271 L HN 0.702 nan 8.230 nan 0.000 0.420 272 G N 2.309 111.118 108.800 0.014 0.000 2.911 272 G HA2 0.521 4.481 3.960 -0.000 0.000 0.299 272 G HA3 0.521 4.481 3.960 -0.000 0.000 0.299 272 G C 0.187 175.095 174.900 0.013 0.000 1.283 272 G CA -0.062 45.044 45.100 0.010 0.000 0.805 272 G HN 0.739 nan 8.290 nan 0.000 0.548 273 A N -0.923 121.904 122.820 0.011 0.000 2.076 273 A HA 0.176 4.496 4.320 -0.000 0.000 0.220 273 A C 2.219 179.812 177.584 0.015 0.000 1.160 273 A CA 2.425 54.469 52.037 0.012 0.000 0.653 273 A CB -0.664 18.340 19.000 0.008 0.000 0.801 273 A HN 1.452 nan 8.150 nan 0.000 0.455 274 G N -2.137 106.673 108.800 0.016 0.000 2.985 274 G HA2 0.437 4.397 3.960 -0.000 0.000 0.209 274 G HA3 0.437 4.397 3.960 -0.000 0.000 0.209 274 G C 1.029 175.947 174.900 0.030 0.000 1.165 274 G CA 0.661 45.772 45.100 0.018 0.000 0.776 274 G HN 1.533 nan 8.290 nan 0.000 0.541 275 G N -0.569 108.251 108.800 0.033 0.000 2.520 275 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.248 275 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.248 275 G C -0.064 174.863 174.900 0.045 0.000 1.161 275 G CA -0.165 44.962 45.100 0.045 0.000 0.946 275 G HN 0.721 nan 8.290 nan 0.000 0.565 276 V N 2.120 122.070 119.914 0.061 0.000 2.397 276 V HA 0.281 4.401 4.120 -0.000 0.000 0.262 276 V C 1.350 177.473 176.094 0.048 0.000 1.047 276 V CA 1.346 63.683 62.300 0.061 0.000 1.003 276 V CB 0.857 32.733 31.823 0.087 0.000 1.037 276 V HN 0.709 nan 8.190 nan 0.000 0.480 277 E N 3.366 123.587 120.200 0.035 0.000 2.385 277 E HA 0.126 4.476 4.350 -0.000 0.000 0.194 277 E C 0.620 177.234 176.600 0.024 0.000 1.013 277 E CA 0.308 56.724 56.400 0.026 0.000 0.866 277 E CB 0.528 30.240 29.700 0.019 0.000 0.832 277 E HN 0.601 nan 8.360 nan 0.000 0.500 278 K N 0.549 120.966 120.400 0.028 0.000 2.610 278 K HA 0.268 4.588 4.320 -0.000 0.000 0.267 278 K C -1.854 174.764 176.600 0.031 0.000 0.943 278 K CA -0.380 55.921 56.287 0.023 0.000 0.862 278 K CB 1.209 33.718 32.500 0.014 0.000 1.376 278 K HN -0.119 nan 8.250 nan 0.000 0.412 279 I N 5.729 126.317 120.570 0.030 0.000 2.307 279 I HA 0.242 4.412 4.170 -0.000 0.000 0.289 279 I C 0.051 176.187 176.117 0.032 0.000 1.021 279 I CA -0.839 60.489 61.300 0.047 0.000 1.224 279 I CB 0.868 38.901 38.000 0.054 0.000 1.376 279 I HN 0.397 nan 8.210 nan 0.000 0.470 280 L N 6.849 128.100 121.223 0.048 0.000 2.426 280 L HA 0.233 4.573 4.340 -0.000 0.000 0.271 280 L C 0.274 177.166 176.870 0.037 0.000 1.169 280 L CA -0.132 54.726 54.840 0.030 0.000 0.836 280 L CB 0.196 42.274 42.059 0.032 0.000 1.112 280 L HN 0.586 nan 8.230 nan 0.000 0.465 281 E N 4.610 124.770 120.200 -0.067 0.000 2.256 281 E HA 0.361 4.711 4.350 -0.000 0.000 0.243 281 E C -0.942 175.592 176.600 -0.110 0.000 0.925 281 E CA -0.381 55.860 56.400 -0.266 0.000 0.748 281 E CB 1.341 30.827 29.700 -0.358 0.000 1.206 281 E HN 0.455 nan 8.360 nan 0.000 0.428 282 L N 3.805 125.067 121.223 0.065 0.000 2.439 282 L HA 0.234 4.574 4.340 -0.000 0.000 0.269 282 L C -1.591 175.338 176.870 0.099 0.000 1.179 282 L CA -1.750 53.110 54.840 0.032 0.000 0.828 282 L CB 0.021 41.965 42.059 -0.192 0.000 1.106 282 L HN 0.274 nan 8.230 nan 0.000 0.467 283 P HA 0.208 nan 4.420 nan 0.000 0.238 283 P C -0.607 176.837 177.300 0.240 0.000 1.794 283 P CA -0.160 63.033 63.100 0.157 0.000 1.088 283 P CB 0.060 31.847 31.700 0.146 0.000 1.923 284 L N 2.988 124.344 121.223 0.222 0.000 2.380 284 L HA 0.137 4.477 4.340 -0.000 0.000 0.273 284 L C 1.487 178.462 176.870 0.175 0.000 1.138 284 L CA -0.531 54.453 54.840 0.241 0.000 0.832 284 L CB 0.119 42.296 42.059 0.196 0.000 1.124 284 L HN 0.280 nan 8.230 nan 0.000 0.454 285 N N 1.062 119.860 118.700 0.163 0.000 2.328 285 N HA -0.029 4.711 4.740 -0.000 0.000 0.277 285 N C 0.589 176.150 175.510 0.085 0.000 1.286 285 N CA -0.395 52.717 53.050 0.104 0.000 0.949 285 N CB 0.313 38.849 38.487 0.081 0.000 1.136 285 N HN 0.606 nan 8.380 nan 0.000 0.550 286 E N -0.583 119.654 120.200 0.061 0.000 2.072 286 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 286 E C 1.148 177.776 176.600 0.047 0.000 0.985 286 E CA 1.037 57.466 56.400 0.049 0.000 0.801 286 E CB -0.010 29.711 29.700 0.035 0.000 0.750 286 E HN 0.661 nan 8.360 nan 0.000 0.452 287 E N 0.592 120.820 120.200 0.046 0.000 2.023 287 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 287 E C 2.095 178.724 176.600 0.049 0.000 1.003 287 E CA 1.600 58.025 56.400 0.041 0.000 0.809 287 E CB -0.148 29.576 29.700 0.039 0.000 0.755 287 E HN 0.336 nan 8.360 nan 0.000 0.449 288 E N 0.350 120.592 120.200 0.069 0.000 2.058 288 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 288 E C 2.109 178.747 176.600 0.063 0.000 0.997 288 E CA 1.121 57.567 56.400 0.077 0.000 0.801 288 E CB -0.062 29.716 29.700 0.129 0.000 0.746 288 E HN 0.185 nan 8.360 nan 0.000 0.450 289 M N 0.273 119.915 119.600 0.071 0.000 2.159 289 M HA -0.079 4.401 4.480 -0.000 0.000 0.263 289 M C 2.390 178.718 176.300 0.046 0.000 1.063 289 M CA 1.209 56.548 55.300 0.065 0.000 1.110 289 M CB -0.945 31.698 32.600 0.073 0.000 1.374 289 M HN 0.158 nan 8.290 nan 0.000 0.411 290 A N 0.289 123.132 122.820 0.039 0.000 1.877 290 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 290 A C 2.293 179.894 177.584 0.029 0.000 1.186 290 A CA 1.253 53.307 52.037 0.028 0.000 0.620 290 A CB -0.856 18.159 19.000 0.024 0.000 0.822 290 A HN 0.457 nan 8.150 nan 0.000 0.443 291 L N -1.238 120.003 121.223 0.031 0.000 2.017 291 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 291 L C 2.569 179.467 176.870 0.047 0.000 1.073 291 L CA 1.263 56.120 54.840 0.028 0.000 0.745 291 L CB -0.586 41.484 42.059 0.018 0.000 0.894 291 L HN 0.427 nan 8.230 nan 0.000 0.432 292 L N 0.302 121.559 121.223 0.056 0.000 2.042 292 L HA -0.251 4.088 4.340 -0.000 0.000 0.210 292 L C 2.002 178.943 176.870 0.119 0.000 1.076 292 L CA 2.010 56.916 54.840 0.109 0.000 0.749 292 L CB -0.658 41.444 42.059 0.071 0.000 0.893 292 L HN 0.253 nan 8.230 nan 0.000 0.432 293 N N -0.988 117.740 118.700 0.046 0.000 2.244 293 N HA -0.109 4.631 4.740 -0.000 0.000 0.183 293 N C 1.814 177.334 175.510 0.017 0.000 1.016 293 N CA 1.086 54.138 53.050 0.003 0.000 0.866 293 N CB -0.249 38.235 38.487 -0.004 0.000 0.980 293 N HN 0.497 nan 8.380 nan 0.000 0.430 294 A N 0.011 122.853 122.820 0.036 0.000 1.898 294 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 294 A C 2.255 179.877 177.584 0.064 0.000 1.181 294 A CA 1.658 53.716 52.037 0.034 0.000 0.620 294 A CB -0.911 18.105 19.000 0.026 0.000 0.819 294 A HN 0.282 nan 8.150 nan 0.000 0.442 295 S N -0.297 115.472 115.700 0.116 0.000 2.356 295 S HA -0.064 4.405 4.470 -0.000 0.000 0.223 295 S C 2.196 176.979 174.600 0.304 0.000 1.032 295 S CA 1.632 59.950 58.200 0.196 0.000 1.005 295 S CB -0.501 62.837 63.200 0.230 0.000 0.867 295 S HN 0.830 nan 8.310 nan 0.000 0.449 296 A N 1.199 124.149 122.820 0.216 0.000 1.940 296 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 296 A C 2.133 179.697 177.584 -0.034 0.000 1.176 296 A CA 1.935 53.904 52.037 -0.113 0.000 0.631 296 A CB -0.699 18.023 19.000 -0.463 0.000 0.814 296 A HN 0.644 nan 8.150 nan 0.000 0.446 297 K N -0.394 120.002 120.400 -0.007 0.000 2.057 297 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 297 K C 2.176 178.786 176.600 0.017 0.000 1.049 297 K CA 1.191 57.473 56.287 -0.007 0.000 0.931 297 K CB -0.317 32.181 32.500 -0.003 0.000 0.714 297 K HN 0.389 nan 8.250 nan 0.000 0.440 298 A N 0.537 123.386 122.820 0.048 0.000 1.858 298 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 298 A C 2.237 179.858 177.584 0.062 0.000 1.190 298 A CA 1.667 53.734 52.037 0.049 0.000 0.617 298 A CB -0.736 18.296 19.000 0.054 0.000 0.827 298 A HN 0.159 nan 8.150 nan 0.000 0.443 299 V N 0.353 120.337 119.914 0.116 0.000 2.287 299 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 299 V C 2.693 178.821 176.094 0.057 0.000 1.053 299 V CA 2.456 64.835 62.300 0.131 0.000 1.027 299 V CB -0.895 31.094 31.823 0.277 0.000 0.646 299 V HN 0.669 nan 8.190 nan 0.000 0.447 300 R N 1.227 121.739 120.500 0.020 0.000 2.117 300 R HA -0.155 4.185 4.340 -0.000 0.000 0.243 300 R C 2.116 178.401 176.300 -0.025 0.000 1.143 300 R CA 2.052 58.137 56.100 -0.025 0.000 0.968 300 R CB -1.046 29.228 30.300 -0.043 0.000 0.863 300 R HN 0.458 nan 8.270 nan 0.000 0.444 301 A N -0.521 122.294 122.820 -0.008 0.000 1.902 301 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 301 A C 2.265 179.842 177.584 -0.011 0.000 1.181 301 A CA 2.249 54.281 52.037 -0.009 0.000 0.623 301 A CB -1.323 17.677 19.000 -0.000 0.000 0.818 301 A HN 0.666 nan 8.150 nan 0.000 0.443 302 T N -1.495 113.059 114.554 -0.000 0.000 2.788 302 T HA -0.072 4.278 4.350 -0.000 0.000 0.268 302 T C 1.828 176.513 174.700 -0.026 0.000 1.044 302 T CA 1.425 63.524 62.100 -0.001 0.000 1.139 302 T CB -0.586 68.293 68.868 0.020 0.000 0.867 302 T HN 0.303 nan 8.240 nan 0.000 0.454 303 L N 0.964 122.155 121.223 -0.054 0.000 2.083 303 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 303 L C 2.777 179.590 176.870 -0.096 0.000 1.083 303 L CA 1.579 56.343 54.840 -0.125 0.000 0.752 303 L CB -0.616 41.316 42.059 -0.212 0.000 0.899 303 L HN 0.259 nan 8.230 nan 0.000 0.433 304 D N -0.547 119.816 120.400 -0.063 0.000 2.117 304 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 304 D C 2.117 178.399 176.300 -0.030 0.000 0.987 304 D CA 1.716 55.690 54.000 -0.043 0.000 0.829 304 D CB -0.097 40.685 40.800 -0.030 0.000 0.961 304 D HN 0.300 nan 8.370 nan 0.000 0.460 305 T N 1.685 116.224 114.554 -0.024 0.000 2.708 305 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 305 T C 1.971 176.663 174.700 -0.014 0.000 1.037 305 T CA 0.527 62.618 62.100 -0.014 0.000 1.146 305 T CB -0.387 68.477 68.868 -0.008 0.000 0.865 305 T HN 0.026 nan 8.240 nan 0.000 0.435 306 L N 1.570 122.780 121.223 -0.021 0.000 1.971 306 L HA -0.083 4.257 4.340 -0.000 0.000 0.215 306 L C 2.076 178.939 176.870 -0.012 0.000 1.072 306 L CA 1.889 56.720 54.840 -0.015 0.000 0.758 306 L CB -0.620 41.423 42.059 -0.027 0.000 0.889 306 L HN 0.089 nan 8.230 nan 0.000 0.433 307 K N -0.574 119.809 120.400 -0.028 0.000 2.520 307 K HA -0.075 4.245 4.320 -0.000 0.000 0.197 307 K C 1.414 178.013 176.600 -0.003 0.000 1.043 307 K CA 1.107 57.386 56.287 -0.013 0.000 0.944 307 K CB -0.317 32.167 32.500 -0.027 0.000 0.770 307 K HN 0.626 nan 8.250 nan 0.000 0.480 308 S N -0.494 115.203 115.700 -0.005 0.000 2.593 308 S HA 0.223 4.693 4.470 -0.000 0.000 0.236 308 S C 0.509 175.110 174.600 0.002 0.000 0.991 308 S CA -0.657 57.543 58.200 -0.001 0.000 0.963 308 S CB 0.044 63.242 63.200 -0.004 0.000 0.865 308 S HN 0.012 nan 8.310 nan 0.000 0.488 309 L N 0.000 121.225 121.223 0.004 0.000 2.949 309 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 309 L CA 0.000 54.844 54.840 0.006 0.000 0.813 309 L CB 0.000 42.064 42.059 0.008 0.000 0.961 309 L HN 0.000 nan 8.230 nan 0.000 0.502