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 2v4j_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKHATPKLDQ LESGPWPSFV SDIKQEAAYR AANPKGLDYQ VPVDCPEDLL DATA SEQUENCE GVLELSYDEG ETHWKHGGIV GVFGYGGGVI GRYCDQPEKF PGVAHFHTVR DATA SEQUENCE VAQPSGKYYS ADYLRQLCDI WDLRGSGLTN MHGSTGDIVL LGTQTPQLEE DATA SEQUENCE IFFELTHNLN TDLGGSGSNL RTPESCLGKS RCEFACYDSQ AACYELTMEY DATA SEQUENCE QDELHRPAFP YKFKFKFDAC PNGCVASIAR SDFSVIGTWK DDIKIDAEAV DATA SEQUENCE KAYVAGEFKP NAGAHSGRDW GKFDIEAEVV NRCPSKCMKW DGSKLSIDNK DATA SEQUENCE ECVRCMHCIN TMPRALHIGD ERGASILCGA KAPILDGAQM GSLLVPFVAA DATA SEQUENCE EEPFDEIKEV VEKIWDWWME EGKNRERLGE TMKRLSFQKL LEVTEIAPVP DATA SEQUENCE QHVKEPRTNP YIFFKEEEVP GGWDRDITEY RKRHLR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.330 177.584 -0.423 0.000 1.274 2 A CA 0.000 51.888 52.037 -0.248 0.000 0.836 2 A CB 0.000 18.814 19.000 -0.310 0.000 0.831 3 K N 1.728 121.856 120.400 -0.454 0.000 2.265 3 K HA 0.669 4.993 4.320 0.006 0.000 0.267 3 K C -0.662 175.671 176.600 -0.445 0.000 0.994 3 K CA -0.273 55.806 56.287 -0.347 0.000 0.860 3 K CB 0.456 32.861 32.500 -0.158 0.000 1.099 3 K HN 0.794 nan 8.250 nan 0.000 0.448 4 H N 1.636 120.705 119.070 -0.001 0.000 2.737 4 H HA 0.585 5.144 4.556 0.006 0.000 0.358 4 H C -0.710 174.615 175.328 -0.004 0.000 1.187 4 H CA -1.342 54.709 56.048 0.006 0.000 1.221 4 H CB 1.777 31.569 29.762 0.051 0.000 1.799 4 H HN 0.704 nan 8.280 nan 0.000 0.568 5 A N 0.959 123.857 122.820 0.130 0.000 2.331 5 A HA 0.393 4.716 4.320 0.006 0.000 0.283 5 A C 0.490 178.104 177.584 0.050 0.000 1.142 5 A CA -0.321 51.753 52.037 0.062 0.000 0.812 5 A CB -0.028 18.996 19.000 0.040 0.000 1.074 5 A HN 0.798 nan 8.150 nan 0.000 0.497 6 T N 0.150 114.713 114.554 0.015 0.000 3.658 6 T HA 0.408 4.762 4.350 0.006 0.000 0.245 6 T C -2.050 172.636 174.700 -0.024 0.000 1.292 6 T CA -0.956 61.132 62.100 -0.020 0.000 1.598 6 T CB 0.807 69.644 68.868 -0.052 0.000 0.861 6 T HN 0.398 nan 8.240 nan 0.000 0.663 7 P HA -0.085 nan 4.420 nan 0.000 0.218 7 P C 1.264 178.573 177.300 0.014 0.000 1.148 7 P CA 1.056 64.160 63.100 0.007 0.000 0.822 7 P CB 0.396 32.108 31.700 0.019 0.000 0.784 8 K N -0.351 120.061 120.400 0.022 0.000 2.021 8 K HA 0.036 4.360 4.320 0.006 0.000 0.205 8 K C 2.365 178.978 176.600 0.022 0.000 1.047 8 K CA 0.841 57.166 56.287 0.063 0.000 0.943 8 K CB -0.652 31.934 32.500 0.142 0.000 0.725 8 K HN 0.057 nan 8.250 nan 0.000 0.439 9 L N 1.428 122.594 121.223 -0.094 0.000 2.127 9 L HA -0.244 4.100 4.340 0.006 0.000 0.211 9 L C 1.650 178.451 176.870 -0.116 0.000 1.089 9 L CA 1.027 55.762 54.840 -0.174 0.000 0.757 9 L CB -0.502 41.390 42.059 -0.279 0.000 0.899 9 L HN 0.220 nan 8.230 nan 0.000 0.434 10 D N -0.102 120.254 120.400 -0.073 0.000 2.221 10 D HA -0.206 4.438 4.640 0.006 0.000 0.204 10 D C 2.199 178.484 176.300 -0.025 0.000 0.982 10 D CA 1.065 55.034 54.000 -0.053 0.000 0.857 10 D CB -0.134 40.649 40.800 -0.029 0.000 0.934 10 D HN 0.483 nan 8.370 nan 0.000 0.475 11 Q N -0.394 119.408 119.800 0.003 0.000 2.436 11 Q HA 0.046 4.389 4.340 0.006 0.000 0.209 11 Q C 1.611 177.636 176.000 0.043 0.000 0.965 11 Q CA 0.317 56.139 55.803 0.031 0.000 0.910 11 Q CB 0.170 28.941 28.738 0.055 0.000 0.980 11 Q HN 0.320 nan 8.270 nan 0.000 0.491 12 L N 0.515 121.752 121.223 0.025 0.000 2.629 12 L HA 0.039 4.383 4.340 0.006 0.000 0.230 12 L C 1.393 178.259 176.870 -0.006 0.000 1.151 12 L CA 0.184 55.053 54.840 0.048 0.000 0.924 12 L CB 0.166 42.270 42.059 0.074 0.000 1.137 12 L HN 0.180 nan 8.230 nan 0.000 0.457 13 E N -0.480 119.706 120.200 -0.024 0.000 2.415 13 E HA 0.021 4.375 4.350 0.006 0.000 0.197 13 E C 1.002 177.607 176.600 0.009 0.000 1.007 13 E CA 0.106 56.488 56.400 -0.030 0.000 0.890 13 E CB 0.492 30.163 29.700 -0.049 0.000 0.891 13 E HN 0.440 nan 8.360 nan 0.000 0.496 14 S N -0.048 115.669 115.700 0.028 0.000 2.686 14 S HA 0.609 5.082 4.470 0.006 0.000 0.270 14 S C 0.697 175.338 174.600 0.068 0.000 1.194 14 S CA -0.098 58.127 58.200 0.040 0.000 0.990 14 S CB 1.466 64.689 63.200 0.037 0.000 1.029 14 S HN 0.265 nan 8.310 nan 0.000 0.560 15 G N 0.607 109.449 108.800 0.070 0.000 2.730 15 G HA2 -0.046 3.918 3.960 0.006 0.000 0.686 15 G HA3 -0.046 3.918 3.960 0.006 0.000 0.686 15 G C -1.557 173.408 174.900 0.108 0.000 1.343 15 G CA -0.294 44.864 45.100 0.096 0.000 0.826 15 G HN 0.689 nan 8.290 nan 0.000 0.582 16 P HA 0.017 nan 4.420 nan 0.000 0.216 16 P C 1.089 178.491 177.300 0.170 0.000 1.156 16 P CA 0.885 64.064 63.100 0.132 0.000 0.855 16 P CB 0.017 31.802 31.700 0.141 0.000 0.786 17 W N 4.168 125.494 121.300 0.044 0.000 2.343 17 W HA 0.049 4.712 4.660 0.006 0.000 0.337 17 W C -2.014 174.542 176.519 0.062 0.000 1.320 17 W CA -1.137 56.239 57.345 0.053 0.000 1.290 17 W CB -0.079 29.418 29.460 0.062 0.000 1.206 17 W HN 0.016 nan 8.180 nan 0.000 0.565 18 P HA -0.115 nan 4.420 nan 0.000 0.258 18 P C -0.411 176.815 177.300 -0.124 0.000 1.172 18 P CA 0.547 63.428 63.100 -0.365 0.000 0.762 18 P CB 0.685 32.059 31.700 -0.542 0.000 0.764 19 S N 3.059 118.756 115.700 -0.004 0.000 2.452 19 S HA 0.256 4.730 4.470 0.006 0.000 0.284 19 S C 1.193 175.831 174.600 0.064 0.000 1.171 19 S CA -0.854 57.392 58.200 0.076 0.000 1.064 19 S CB -0.262 62.934 63.200 -0.006 0.000 0.967 19 S HN 0.325 nan 8.310 nan 0.000 0.484 20 F N 4.915 124.900 119.950 0.058 0.000 2.216 20 F HA 0.033 4.564 4.527 0.006 0.000 0.300 20 F C 1.555 177.378 175.800 0.039 0.000 1.085 20 F CA 0.932 58.963 58.000 0.052 0.000 1.326 20 F CB -1.249 37.801 39.000 0.083 0.000 1.027 20 F HN 0.399 nan 8.300 nan 0.000 0.497 21 V N 0.530 119.914 119.914 -0.883 0.000 2.261 21 V HA -0.266 3.858 4.120 0.006 0.000 0.246 21 V C 2.616 178.558 176.094 -0.253 0.000 1.047 21 V CA 2.198 64.120 62.300 -0.629 0.000 1.015 21 V CB -1.214 30.215 31.823 -0.656 0.000 0.642 21 V HN 0.478 nan 8.190 nan 0.000 0.446 22 S N -0.187 115.404 115.700 -0.183 0.000 2.383 22 S HA -0.265 4.209 4.470 0.006 0.000 0.229 22 S C 1.851 176.419 174.600 -0.053 0.000 1.030 22 S CA 1.840 59.986 58.200 -0.091 0.000 1.002 22 S CB -0.451 62.710 63.200 -0.064 0.000 0.829 22 S HN 0.712 nan 8.310 nan 0.000 0.467 23 D N 1.177 121.555 120.400 -0.037 0.000 2.123 23 D HA 0.011 4.654 4.640 0.006 0.000 0.200 23 D C 1.738 178.050 176.300 0.020 0.000 0.976 23 D CA 0.776 54.777 54.000 0.001 0.000 0.831 23 D CB -0.253 40.563 40.800 0.028 0.000 0.974 23 D HN 0.362 nan 8.370 nan 0.000 0.469 24 I N 0.187 120.768 120.570 0.020 0.000 2.286 24 I HA -0.218 3.956 4.170 0.006 0.000 0.248 24 I C 2.390 178.520 176.117 0.023 0.000 1.115 24 I CA 0.903 62.230 61.300 0.044 0.000 1.392 24 I CB -0.100 37.933 38.000 0.055 0.000 1.065 24 I HN -0.030 nan 8.210 nan 0.000 0.418 25 K N 0.564 120.957 120.400 -0.011 0.000 2.057 25 K HA -0.263 4.060 4.320 0.006 0.000 0.207 25 K C 2.159 178.768 176.600 0.014 0.000 1.049 25 K CA 1.796 58.078 56.287 -0.008 0.000 0.931 25 K CB -0.243 32.239 32.500 -0.031 0.000 0.714 25 K HN 0.459 nan 8.250 nan 0.000 0.440 26 Q N 1.059 120.870 119.800 0.017 0.000 2.124 26 Q HA -0.226 4.118 4.340 0.006 0.000 0.202 26 Q C 1.884 177.932 176.000 0.080 0.000 0.977 26 Q CA 1.768 57.594 55.803 0.038 0.000 0.850 26 Q CB -0.045 28.705 28.738 0.020 0.000 0.901 26 Q HN 0.130 nan 8.270 nan 0.000 0.429 27 E N 0.761 121.007 120.200 0.076 0.000 2.106 27 E HA -0.083 4.271 4.350 0.006 0.000 0.192 27 E C 1.841 178.513 176.600 0.120 0.000 0.984 27 E CA 1.505 57.978 56.400 0.122 0.000 0.806 27 E CB -0.381 29.378 29.700 0.098 0.000 0.750 27 E HN 0.503 nan 8.360 nan 0.000 0.458 28 A N 0.832 123.688 122.820 0.060 0.000 1.877 28 A HA -0.034 4.289 4.320 0.006 0.000 0.216 28 A C 2.453 180.041 177.584 0.008 0.000 1.186 28 A CA 2.041 54.088 52.037 0.017 0.000 0.620 28 A CB -1.056 17.951 19.000 0.011 0.000 0.822 28 A HN 0.376 nan 8.150 nan 0.000 0.443 29 A N -1.378 121.463 122.820 0.035 0.000 1.933 29 A HA -0.103 4.221 4.320 0.006 0.000 0.218 29 A C 2.145 179.759 177.584 0.050 0.000 1.175 29 A CA 1.706 53.762 52.037 0.031 0.000 0.628 29 A CB -0.818 18.206 19.000 0.040 0.000 0.814 29 A HN 0.836 nan 8.150 nan 0.000 0.444 30 Y N 0.477 120.775 120.300 -0.004 0.000 2.181 30 Y HA -0.172 4.382 4.550 0.006 0.000 0.288 30 Y C 2.391 178.307 175.900 0.027 0.000 1.146 30 Y CA 2.003 60.112 58.100 0.016 0.000 1.164 30 Y CB -0.355 38.119 38.460 0.023 0.000 0.982 30 Y HN 0.237 nan 8.280 nan 0.000 0.515 31 R N 0.167 120.510 120.500 -0.262 0.000 2.081 31 R HA -0.112 4.232 4.340 0.006 0.000 0.235 31 R C 2.564 178.720 176.300 -0.240 0.000 1.131 31 R CA 1.212 57.071 56.100 -0.401 0.000 0.960 31 R CB -0.615 29.423 30.300 -0.437 0.000 0.856 31 R HN 0.476 nan 8.270 nan 0.000 0.436 32 A N 0.925 123.653 122.820 -0.153 0.000 1.933 32 A HA -0.094 4.230 4.320 0.006 0.000 0.218 32 A C 2.284 179.822 177.584 -0.077 0.000 1.175 32 A CA 1.687 53.670 52.037 -0.090 0.000 0.628 32 A CB -0.515 18.448 19.000 -0.061 0.000 0.814 32 A HN 0.404 nan 8.150 nan 0.000 0.444 33 A N -0.860 121.900 122.820 -0.101 0.000 1.930 33 A HA 0.029 4.353 4.320 0.006 0.000 0.215 33 A C 1.208 178.727 177.584 -0.108 0.000 1.176 33 A CA 1.125 53.114 52.037 -0.081 0.000 0.632 33 A CB -0.440 18.531 19.000 -0.049 0.000 0.819 33 A HN 0.656 nan 8.150 nan 0.000 0.445 34 N N -0.904 117.669 118.700 -0.212 0.000 2.699 34 N HA -0.136 4.608 4.740 0.006 0.000 0.256 34 N C -1.492 173.946 175.510 -0.121 0.000 0.993 34 N CA 0.992 53.936 53.050 -0.177 0.000 0.759 34 N CB -0.639 37.834 38.487 -0.023 0.000 0.906 34 N HN 0.378 nan 8.380 nan 0.000 0.541 35 P HA -0.158 nan 4.420 nan 0.000 0.224 35 P C 0.520 177.824 177.300 0.008 0.000 1.142 35 P CA 1.279 64.378 63.100 -0.001 0.000 0.778 35 P CB 0.117 31.862 31.700 0.075 0.000 0.764 36 K N -1.230 119.167 120.400 -0.006 0.000 2.358 36 K HA 0.257 4.581 4.320 0.006 0.000 0.197 36 K C 0.977 177.538 176.600 -0.066 0.000 1.025 36 K CA 0.397 56.678 56.287 -0.010 0.000 1.104 36 K CB -0.097 32.419 32.500 0.027 0.000 0.855 36 K HN 0.070 nan 8.250 nan 0.000 0.531 37 G N 2.322 111.067 108.800 -0.092 0.000 2.338 37 G HA2 -0.247 3.717 3.960 0.006 0.000 0.296 37 G HA3 -0.247 3.717 3.960 0.006 0.000 0.296 37 G C -0.282 174.513 174.900 -0.175 0.000 1.040 37 G CA -0.141 44.893 45.100 -0.110 0.000 1.004 37 G HN 0.046 nan 8.290 nan 0.000 0.509 38 L N 0.181 121.220 121.223 -0.308 0.000 2.395 38 L HA 0.457 4.801 4.340 0.006 0.000 0.269 38 L C 0.561 177.132 176.870 -0.498 0.000 1.133 38 L CA -0.581 53.984 54.840 -0.457 0.000 0.812 38 L CB 1.388 42.985 42.059 -0.770 0.000 1.125 38 L HN 0.240 nan 8.230 nan 0.000 0.452 39 D N 2.116 122.312 120.400 -0.340 0.000 2.524 39 D HA 0.071 4.715 4.640 0.006 0.000 0.222 39 D C -0.735 175.452 176.300 -0.189 0.000 1.142 39 D CA -0.385 53.489 54.000 -0.211 0.000 0.973 39 D CB -0.383 40.348 40.800 -0.114 0.000 1.025 39 D HN 0.143 nan 8.370 nan 0.000 0.519 40 Y N 1.953 122.221 120.300 -0.053 0.000 2.865 40 Y HA -0.087 4.466 4.550 0.006 0.000 0.338 40 Y C 1.903 177.767 175.900 -0.059 0.000 1.269 40 Y CA 0.298 58.360 58.100 -0.063 0.000 1.585 40 Y CB 0.513 38.930 38.460 -0.073 0.000 1.224 40 Y HN 0.323 nan 8.280 nan 0.000 0.554 41 Q N 2.287 122.146 119.800 0.098 0.000 2.297 41 Q HA 0.015 4.358 4.340 0.006 0.000 0.204 41 Q C 0.416 176.428 176.000 0.020 0.000 0.962 41 Q CA 0.589 56.413 55.803 0.034 0.000 0.879 41 Q CB -0.175 28.570 28.738 0.011 0.000 0.947 41 Q HN 0.530 nan 8.270 nan 0.000 0.462 42 V N -3.009 116.915 119.914 0.016 0.000 3.074 42 V HA 0.604 4.728 4.120 0.006 0.000 0.314 42 V C -2.729 173.354 176.094 -0.019 0.000 1.117 42 V CA -2.982 59.307 62.300 -0.018 0.000 1.014 42 V CB 1.549 33.337 31.823 -0.057 0.000 1.057 42 V HN -0.210 nan 8.190 nan 0.000 0.438 43 P HA 0.045 nan 4.420 nan 0.000 0.261 43 P C 1.089 178.334 177.300 -0.092 0.000 1.165 43 P CA 0.369 63.449 63.100 -0.033 0.000 0.759 43 P CB 0.587 32.278 31.700 -0.015 0.000 0.772 44 V N 2.939 122.788 119.914 -0.107 0.000 2.392 44 V HA -0.234 3.890 4.120 0.006 0.000 0.249 44 V C 1.657 177.641 176.094 -0.184 0.000 1.059 44 V CA 2.433 64.595 62.300 -0.230 0.000 1.051 44 V CB -1.051 30.691 31.823 -0.137 0.000 0.658 44 V HN 0.646 nan 8.190 nan 0.000 0.455 45 D N -1.113 119.231 120.400 -0.094 0.000 2.324 45 D HA -0.084 4.560 4.640 0.006 0.000 0.235 45 D C 1.910 178.200 176.300 -0.017 0.000 1.095 45 D CA 0.593 54.562 54.000 -0.052 0.000 0.871 45 D CB -1.063 39.717 40.800 -0.032 0.000 0.906 45 D HN 0.414 nan 8.370 nan 0.000 0.522 46 C N 0.823 120.104 119.300 -0.032 0.000 2.385 46 C HA -0.130 4.334 4.460 0.006 0.000 0.275 46 C C -0.465 174.544 174.990 0.032 0.000 1.207 46 C CA 1.269 60.295 59.018 0.012 0.000 1.760 46 C CB -1.181 26.576 27.740 0.028 0.000 2.051 46 C HN 0.258 nan 8.230 nan 0.000 0.467 47 P HA -0.051 nan 4.420 nan 0.000 0.219 47 P C 1.543 178.870 177.300 0.046 0.000 1.150 47 P CA 1.412 64.553 63.100 0.068 0.000 0.814 47 P CB -0.256 31.480 31.700 0.060 0.000 0.787 48 E N -0.622 119.605 120.200 0.046 0.000 2.107 48 E HA -0.158 4.196 4.350 0.006 0.000 0.191 48 E C 1.354 178.047 176.600 0.155 0.000 0.982 48 E CA 0.806 57.258 56.400 0.086 0.000 0.809 48 E CB -0.208 29.534 29.700 0.069 0.000 0.756 48 E HN 0.117 nan 8.360 nan 0.000 0.459 49 D N 0.370 120.856 120.400 0.145 0.000 2.178 49 D HA -0.133 4.511 4.640 0.006 0.000 0.202 49 D C 1.899 178.145 176.300 -0.091 0.000 0.974 49 D CA 0.351 54.462 54.000 0.185 0.000 0.841 49 D CB -0.057 40.848 40.800 0.175 0.000 0.953 49 D HN 0.118 nan 8.370 nan 0.000 0.478 50 L N 0.436 121.580 121.223 -0.131 0.000 2.017 50 L HA -0.105 4.239 4.340 0.006 0.000 0.208 50 L C 2.038 178.809 176.870 -0.164 0.000 1.073 50 L CA 1.495 56.216 54.840 -0.199 0.000 0.745 50 L CB -0.592 41.411 42.059 -0.093 0.000 0.894 50 L HN 0.025 nan 8.230 nan 0.000 0.432 51 L N -0.606 120.561 121.223 -0.094 0.000 2.131 51 L HA -0.111 4.232 4.340 0.006 0.000 0.210 51 L C 2.477 179.214 176.870 -0.221 0.000 1.092 51 L CA 1.121 55.895 54.840 -0.110 0.000 0.759 51 L CB -1.210 40.820 42.059 -0.048 0.000 0.903 51 L HN 0.495 nan 8.230 nan 0.000 0.435 52 G N -0.537 108.064 108.800 -0.331 0.000 2.402 52 G HA2 -0.174 3.789 3.960 0.006 0.000 0.216 52 G HA3 -0.174 3.789 3.960 0.006 0.000 0.216 52 G C 1.550 175.993 174.900 -0.762 0.000 1.162 52 G CA 0.884 45.585 45.100 -0.664 0.000 0.777 52 G HN 0.205 nan 8.290 nan 0.000 0.539 53 V N 0.661 119.929 119.914 -1.077 0.000 2.358 53 V HA -0.093 4.031 4.120 0.006 0.000 0.246 53 V C 2.663 178.404 176.094 -0.587 0.000 1.047 53 V CA 1.365 62.907 62.300 -1.263 0.000 1.035 53 V CB -0.535 30.583 31.823 -1.175 0.000 0.658 53 V HN 0.292 nan 8.190 nan 0.000 0.452 54 L N 0.530 121.544 121.223 -0.348 0.000 2.046 54 L HA -0.158 4.186 4.340 0.006 0.000 0.208 54 L C 2.455 179.218 176.870 -0.177 0.000 1.077 54 L CA 2.230 56.980 54.840 -0.151 0.000 0.747 54 L CB -0.712 41.290 42.059 -0.095 0.000 0.896 54 L HN 0.421 nan 8.230 nan 0.000 0.432 55 E N -0.758 119.295 120.200 -0.245 0.000 2.077 55 E HA -0.253 4.101 4.350 0.006 0.000 0.193 55 E C 2.084 178.661 176.600 -0.038 0.000 0.989 55 E CA 1.505 57.807 56.400 -0.164 0.000 0.800 55 E CB -0.480 29.140 29.700 -0.134 0.000 0.746 55 E HN 0.377 nan 8.360 nan 0.000 0.452 56 L N 0.120 121.273 121.223 -0.118 0.000 2.017 56 L HA -0.122 4.221 4.340 0.006 0.000 0.208 56 L C 2.249 179.156 176.870 0.061 0.000 1.073 56 L CA 2.081 56.876 54.840 -0.075 0.000 0.745 56 L CB -0.960 40.937 42.059 -0.270 0.000 0.894 56 L HN 0.065 nan 8.230 nan 0.000 0.432 57 S N -1.457 114.303 115.700 0.100 0.000 2.370 57 S HA -0.215 4.259 4.470 0.006 0.000 0.226 57 S C 1.877 176.621 174.600 0.240 0.000 1.033 57 S CA 1.593 59.927 58.200 0.223 0.000 1.011 57 S CB -0.580 62.741 63.200 0.202 0.000 0.852 57 S HN 0.575 nan 8.310 nan 0.000 0.457 58 Y N 1.191 121.510 120.300 0.031 0.000 2.224 58 Y HA -0.180 4.373 4.550 0.006 0.000 0.289 58 Y C 2.594 178.515 175.900 0.034 0.000 1.146 58 Y CA 0.959 59.081 58.100 0.038 0.000 1.182 58 Y CB -0.088 38.396 38.460 0.041 0.000 0.983 58 Y HN 0.229 nan 8.280 nan 0.000 0.524 59 D N 0.197 120.711 120.400 0.189 0.000 2.097 59 D HA -0.157 4.486 4.640 0.006 0.000 0.197 59 D C 1.515 177.868 176.300 0.088 0.000 0.984 59 D CA 1.548 55.617 54.000 0.115 0.000 0.826 59 D CB -0.010 40.843 40.800 0.088 0.000 0.973 59 D HN 0.421 nan 8.370 nan 0.000 0.460 60 E N -0.952 119.310 120.200 0.105 0.000 2.385 60 E HA 0.205 4.558 4.350 0.006 0.000 0.194 60 E C 1.157 177.785 176.600 0.047 0.000 1.013 60 E CA 0.472 56.923 56.400 0.085 0.000 0.866 60 E CB 0.301 30.082 29.700 0.135 0.000 0.832 60 E HN 0.317 nan 8.360 nan 0.000 0.500 61 G N 2.063 110.887 108.800 0.040 0.000 2.246 61 G HA2 -0.295 3.668 3.960 0.006 0.000 0.273 61 G HA3 -0.295 3.668 3.960 0.006 0.000 0.273 61 G C -0.353 174.539 174.900 -0.014 0.000 1.055 61 G CA 0.576 45.672 45.100 -0.006 0.000 0.851 61 G HN 0.304 nan 8.290 nan 0.000 0.500 62 E N -0.906 119.286 120.200 -0.013 0.000 2.343 62 E HA 0.462 4.815 4.350 0.006 0.000 0.278 62 E C -0.095 176.430 176.600 -0.125 0.000 0.910 62 E CA -0.627 55.728 56.400 -0.075 0.000 0.757 62 E CB 1.553 31.177 29.700 -0.126 0.000 1.218 62 E HN 0.132 nan 8.360 nan 0.000 0.435 63 T N 0.154 114.650 114.554 -0.096 0.000 2.903 63 T HA 0.038 4.392 4.350 0.006 0.000 0.314 63 T C -0.112 174.402 174.700 -0.310 0.000 1.078 63 T CA 0.512 62.572 62.100 -0.066 0.000 1.114 63 T CB 0.157 69.078 68.868 0.089 0.000 0.987 63 T HN 0.492 nan 8.240 nan 0.000 0.548 64 H N 2.147 121.051 119.070 -0.276 0.000 2.492 64 H HA 0.315 4.874 4.556 0.006 0.000 0.264 64 H C -1.091 173.914 175.328 -0.539 0.000 1.150 64 H CA -0.422 55.392 56.048 -0.390 0.000 0.962 64 H CB 0.237 29.718 29.762 -0.468 0.000 1.766 64 H HN 0.512 nan 8.280 nan 0.000 0.589 65 W N 1.678 123.036 121.300 0.098 0.000 2.478 65 W HA 0.399 5.064 4.660 0.008 0.000 0.318 65 W C -0.020 176.571 176.519 0.120 0.000 1.062 65 W CA -1.053 56.362 57.345 0.118 0.000 1.210 65 W CB 1.057 30.577 29.460 0.100 0.000 1.325 65 W HN -0.087 nan 8.180 nan 0.000 0.496 66 K N 1.851 122.495 120.400 0.406 0.000 2.230 66 K HA -0.016 4.308 4.320 0.006 0.000 0.253 66 K C 0.324 177.113 176.600 0.315 0.000 1.008 66 K CA -0.462 56.011 56.287 0.311 0.000 0.910 66 K CB 0.310 32.993 32.500 0.306 0.000 0.994 66 K HN 0.446 nan 8.250 nan 0.000 0.495 67 H N 0.854 120.024 119.070 0.167 0.000 2.886 67 H HA 0.026 4.585 4.556 0.006 0.000 0.329 67 H C 0.809 176.220 175.328 0.139 0.000 1.044 67 H CA 1.547 57.675 56.048 0.133 0.000 1.456 67 H CB 0.153 29.969 29.762 0.089 0.000 1.464 67 H HN 0.792 nan 8.280 nan 0.000 0.573 68 G N 3.270 112.021 108.800 -0.081 0.000 2.582 68 G HA2 0.035 3.999 3.960 0.006 0.000 0.288 68 G HA3 0.035 3.999 3.960 0.006 0.000 0.288 68 G C 0.176 175.162 174.900 0.144 0.000 1.247 68 G CA 0.133 45.251 45.100 0.030 0.000 0.972 68 G HN 1.720 nan 8.290 nan 0.000 0.557 69 G N -2.426 106.466 108.800 0.154 0.000 2.326 69 G HA2 0.499 4.463 3.960 0.006 0.000 0.299 69 G HA3 0.499 4.463 3.960 0.006 0.000 0.299 69 G C -1.023 173.912 174.900 0.059 0.000 1.643 69 G CA -0.023 45.188 45.100 0.185 0.000 0.916 69 G HN 1.363 nan 8.290 nan 0.000 0.700 70 I N 3.137 123.744 120.570 0.061 0.000 2.502 70 I HA 0.428 4.602 4.170 0.006 0.000 0.276 70 I C 0.602 176.685 176.117 -0.057 0.000 1.057 70 I CA -0.804 60.492 61.300 -0.007 0.000 1.163 70 I CB 0.613 38.623 38.000 0.016 0.000 1.288 70 I HN 0.695 nan 8.210 nan 0.000 0.479 71 V N 2.326 122.150 119.914 -0.150 0.000 3.074 71 V HA 1.148 5.272 4.120 0.006 0.000 0.314 71 V C -0.044 175.947 176.094 -0.171 0.000 1.117 71 V CA -0.381 61.797 62.300 -0.203 0.000 1.014 71 V CB 2.056 33.626 31.823 -0.422 0.000 1.057 71 V HN 0.723 nan 8.190 nan 0.000 0.438 72 G N -0.125 108.570 108.800 -0.174 0.000 2.427 72 G HA2 0.560 4.523 3.960 0.006 0.000 0.306 72 G HA3 0.560 4.523 3.960 0.006 0.000 0.306 72 G C -1.969 172.791 174.900 -0.232 0.000 1.280 72 G CA -0.077 44.925 45.100 -0.163 0.000 0.837 72 G HN 1.248 nan 8.290 nan 0.000 0.482 73 V N 0.447 120.207 119.914 -0.257 0.000 2.588 73 V HA 0.576 4.700 4.120 0.006 0.000 0.304 73 V C -0.588 175.309 176.094 -0.329 0.000 1.042 73 V CA -0.760 61.315 62.300 -0.374 0.000 0.877 73 V CB 1.411 32.904 31.823 -0.549 0.000 0.996 73 V HN 0.556 nan 8.190 nan 0.000 0.425 74 F N 3.727 123.581 119.950 -0.161 0.000 2.642 74 F HA 0.389 4.919 4.527 0.004 0.000 0.371 74 F C 1.617 177.283 175.800 -0.225 0.000 1.120 74 F CA 1.640 59.565 58.000 -0.125 0.000 1.331 74 F CB 0.079 39.048 39.000 -0.052 0.000 1.044 74 F HN 0.811 nan 8.300 nan 0.000 0.594 75 G N 1.728 110.587 108.800 0.100 0.000 2.268 75 G HA2 -0.292 3.672 3.960 0.006 0.000 0.240 75 G HA3 -0.292 3.672 3.960 0.006 0.000 0.240 75 G C -0.066 174.914 174.900 0.133 0.000 1.010 75 G CA -0.100 45.007 45.100 0.011 0.000 0.618 75 G HN 0.633 nan 8.290 nan 0.000 0.516 76 Y N -0.512 119.749 120.300 -0.066 0.000 2.528 76 Y HA 0.496 5.049 4.550 0.004 0.000 0.335 76 Y C 1.482 177.346 175.900 -0.060 0.000 1.093 76 Y CA -0.697 57.352 58.100 -0.085 0.000 1.134 76 Y CB 2.128 40.476 38.460 -0.187 0.000 1.253 76 Y HN 0.058 nan 8.280 nan 0.000 0.478 77 G N 0.083 108.945 108.800 0.104 0.000 2.939 77 G HA2 0.404 4.368 3.960 0.006 0.000 0.216 77 G HA3 0.404 4.368 3.960 0.006 0.000 0.216 77 G C 0.205 175.097 174.900 -0.014 0.000 1.125 77 G CA 0.406 45.518 45.100 0.020 0.000 0.766 77 G HN 0.830 nan 8.290 nan 0.000 0.541 78 G N -2.916 105.874 108.800 -0.016 0.000 2.749 78 G HA2 0.557 4.521 3.960 0.006 0.000 0.300 78 G HA3 0.557 4.521 3.960 0.006 0.000 0.300 78 G C 0.423 175.306 174.900 -0.028 0.000 1.352 78 G CA 0.126 45.200 45.100 -0.043 0.000 0.789 78 G HN 1.197 nan 8.290 nan 0.000 0.509 79 G N -2.431 106.344 108.800 -0.040 0.000 2.316 79 G HA2 0.022 3.985 3.960 0.006 0.000 0.203 79 G HA3 0.022 3.985 3.960 0.006 0.000 0.203 79 G C -0.096 174.787 174.900 -0.028 0.000 0.999 79 G CA 0.492 45.582 45.100 -0.018 0.000 0.649 79 G HN 1.594 nan 8.290 nan 0.000 0.489 80 V N 2.851 122.734 119.914 -0.052 0.000 2.487 80 V HA 0.586 4.709 4.120 0.006 0.000 0.298 80 V C -0.106 175.926 176.094 -0.103 0.000 1.028 80 V CA -0.928 61.329 62.300 -0.072 0.000 0.860 80 V CB 1.844 33.618 31.823 -0.081 0.000 0.991 80 V HN 0.235 nan 8.190 nan 0.000 0.427 81 I N 4.556 125.061 120.570 -0.108 0.000 2.313 81 I HA 0.326 4.500 4.170 0.006 0.000 0.286 81 I C 1.121 177.143 176.117 -0.158 0.000 1.091 81 I CA 0.207 61.432 61.300 -0.125 0.000 1.216 81 I CB 0.726 38.653 38.000 -0.120 0.000 1.434 81 I HN 0.724 nan 8.210 nan 0.000 0.487 82 G N 5.515 114.175 108.800 -0.233 0.000 2.491 82 G HA2 0.358 4.322 3.960 0.006 0.000 0.242 82 G HA3 0.358 4.322 3.960 0.006 0.000 0.242 82 G C -0.151 174.627 174.900 -0.204 0.000 1.266 82 G CA -0.153 44.717 45.100 -0.383 0.000 0.844 82 G HN 0.548 nan 8.290 nan 0.000 0.571 83 R N 0.036 120.431 120.500 -0.176 0.000 2.561 83 R HA 0.480 4.824 4.340 0.006 0.000 0.266 83 R C -2.019 174.149 176.300 -0.221 0.000 1.091 83 R CA -0.863 55.135 56.100 -0.169 0.000 0.927 83 R CB 1.050 31.204 30.300 -0.243 0.000 1.240 83 R HN 0.577 nan 8.270 nan 0.000 0.449 84 Y N 1.504 122.017 120.300 0.354 0.000 2.406 84 Y HA 0.418 4.971 4.550 0.006 0.000 0.340 84 Y C 0.070 176.292 175.900 0.538 0.000 0.975 84 Y CA -0.804 57.536 58.100 0.400 0.000 1.056 84 Y CB 1.898 40.508 38.460 0.251 0.000 1.210 84 Y HN 0.589 nan 8.280 nan 0.000 0.448 85 C N 3.290 122.962 119.300 0.620 0.000 2.657 85 C HA 0.019 4.483 4.460 0.006 0.000 0.420 85 C C 1.511 176.623 174.990 0.202 0.000 1.323 85 C CA -0.001 59.150 59.018 0.223 0.000 1.894 85 C CB -0.464 27.296 27.740 0.033 0.000 2.681 85 C HN 1.048 nan 8.230 nan 0.000 0.613 86 D N 1.987 122.449 120.400 0.104 0.000 2.349 86 D HA -0.017 4.626 4.640 0.006 0.000 0.224 86 D C 0.361 176.744 176.300 0.139 0.000 1.029 86 D CA 0.840 54.928 54.000 0.146 0.000 0.879 86 D CB -0.165 40.721 40.800 0.143 0.000 0.906 86 D HN 0.812 nan 8.370 nan 0.000 0.528 87 Q N 0.185 120.064 119.800 0.132 0.000 3.180 87 Q HA 0.165 4.509 4.340 0.006 0.000 0.317 87 Q C -2.087 174.004 176.000 0.153 0.000 0.824 87 Q CA -1.326 54.557 55.803 0.133 0.000 0.926 87 Q CB 1.851 30.681 28.738 0.153 0.000 1.487 87 Q HN 0.117 nan 8.270 nan 0.000 0.389 88 P HA -0.200 nan 4.420 nan 0.000 0.219 88 P C 0.640 177.980 177.300 0.066 0.000 1.146 88 P CA 1.297 64.479 63.100 0.135 0.000 0.808 88 P CB 0.516 32.306 31.700 0.149 0.000 0.779 89 E N -0.142 120.065 120.200 0.011 0.000 2.122 89 E HA -0.048 4.306 4.350 0.006 0.000 0.190 89 E C 2.070 178.590 176.600 -0.135 0.000 0.977 89 E CA 0.592 56.967 56.400 -0.041 0.000 0.820 89 E CB -0.047 29.629 29.700 -0.040 0.000 0.770 89 E HN 0.297 nan 8.360 nan 0.000 0.462 90 K N 0.069 120.324 120.400 -0.242 0.000 2.155 90 K HA -0.047 4.277 4.320 0.006 0.000 0.203 90 K C 0.231 176.305 176.600 -0.877 0.000 1.052 90 K CA 0.815 56.728 56.287 -0.624 0.000 0.948 90 K CB 0.192 32.167 32.500 -0.876 0.000 0.728 90 K HN 0.067 nan 8.250 nan 0.000 0.448 91 F N 0.527 120.457 119.950 -0.032 0.000 2.584 91 F HA 0.240 4.771 4.527 0.006 0.000 0.328 91 F C -1.929 173.862 175.800 -0.016 0.000 1.407 91 F CA -2.056 55.925 58.000 -0.031 0.000 1.145 91 F CB 1.204 40.118 39.000 -0.143 0.000 1.440 91 F HN -0.133 nan 8.300 nan 0.000 0.580 92 P HA -0.142 nan 4.420 nan 0.000 0.219 92 P C 1.776 179.122 177.300 0.077 0.000 1.146 92 P CA 1.437 64.580 63.100 0.072 0.000 0.808 92 P CB 0.252 31.966 31.700 0.023 0.000 0.779 93 G N 0.487 109.336 108.800 0.080 0.000 2.448 93 G HA2 -0.146 3.818 3.960 0.006 0.000 0.219 93 G HA3 -0.146 3.818 3.960 0.006 0.000 0.219 93 G C 1.220 176.156 174.900 0.061 0.000 1.127 93 G CA 1.049 46.183 45.100 0.057 0.000 0.766 93 G HN 0.396 nan 8.290 nan 0.000 0.552 94 V N -3.057 116.892 119.914 0.058 0.000 3.006 94 V HA 0.732 4.856 4.120 0.006 0.000 0.357 94 V C 1.886 178.122 176.094 0.238 0.000 1.377 94 V CA 0.139 62.467 62.300 0.046 0.000 1.198 94 V CB 0.004 31.670 31.823 -0.261 0.000 1.216 94 V HN 0.249 nan 8.190 nan 0.000 0.520 95 A N 0.099 123.061 122.820 0.237 0.000 1.940 95 A HA -0.053 4.271 4.320 0.006 0.000 0.219 95 A C 1.163 179.071 177.584 0.539 0.000 1.176 95 A CA 1.318 53.557 52.037 0.337 0.000 0.631 95 A CB -0.641 18.507 19.000 0.246 0.000 0.814 95 A HN 0.782 nan 8.150 nan 0.000 0.446 96 H N -3.111 116.064 119.070 0.175 0.000 2.539 96 H HA 0.462 5.022 4.556 0.006 0.000 0.332 96 H C -1.663 173.623 175.328 -0.069 0.000 1.031 96 H CA -0.604 55.400 56.048 -0.073 0.000 1.206 96 H CB 1.210 30.862 29.762 -0.183 0.000 1.446 96 H HN 0.262 nan 8.280 nan 0.000 0.496 97 F N 3.507 123.271 119.950 -0.311 0.000 2.576 97 F HA 0.173 4.705 4.527 0.007 0.000 0.365 97 F C -0.160 175.505 175.800 -0.226 0.000 1.506 97 F CA -0.575 57.306 58.000 -0.197 0.000 1.113 97 F CB -0.243 38.699 39.000 -0.096 0.000 1.293 97 F HN 0.587 nan 8.300 nan 0.000 0.540 98 H N -0.130 118.848 119.070 -0.154 0.000 2.771 98 H HA 0.323 4.883 4.556 0.007 0.000 0.364 98 H C 0.303 175.498 175.328 -0.223 0.000 1.133 98 H CA 0.121 56.041 56.048 -0.213 0.000 1.423 98 H CB 0.778 30.457 29.762 -0.139 0.000 1.425 98 H HN 0.095 nan 8.280 nan 0.000 0.606 99 T N 2.641 117.140 114.554 -0.092 0.000 2.823 99 T HA 0.335 4.689 4.350 0.006 0.000 0.279 99 T C -0.481 174.156 174.700 -0.105 0.000 0.998 99 T CA -0.778 61.226 62.100 -0.161 0.000 0.994 99 T CB 0.973 69.716 68.868 -0.208 0.000 0.960 99 T HN 0.239 nan 8.240 nan 0.000 0.448 100 V N 4.830 124.656 119.914 -0.147 0.000 2.384 100 V HA 0.459 4.583 4.120 0.006 0.000 0.287 100 V C 0.201 176.217 176.094 -0.129 0.000 1.020 100 V CA -0.972 61.266 62.300 -0.102 0.000 0.850 100 V CB 1.356 33.143 31.823 -0.060 0.000 0.987 100 V HN 0.723 nan 8.190 nan 0.000 0.436 101 R N 3.318 123.780 120.500 -0.062 0.000 2.221 101 R HA 0.627 4.970 4.340 0.006 0.000 0.327 101 R C -1.033 175.278 176.300 0.017 0.000 1.033 101 R CA -0.416 55.660 56.100 -0.040 0.000 0.887 101 R CB 1.572 31.855 30.300 -0.028 0.000 1.057 101 R HN 0.539 nan 8.270 nan 0.000 0.455 102 V N 2.615 122.542 119.914 0.022 0.000 2.459 102 V HA 0.369 4.493 4.120 0.006 0.000 0.295 102 V C 0.368 176.542 176.094 0.134 0.000 1.029 102 V CA -1.102 61.251 62.300 0.087 0.000 0.874 102 V CB 1.676 33.532 31.823 0.054 0.000 0.985 102 V HN 0.909 nan 8.190 nan 0.000 0.438 103 A N 5.156 128.074 122.820 0.164 0.000 2.524 103 A HA 0.438 4.762 4.320 0.006 0.000 0.250 103 A C 0.361 178.071 177.584 0.210 0.000 1.078 103 A CA -0.004 52.133 52.037 0.167 0.000 0.761 103 A CB 0.080 19.180 19.000 0.168 0.000 1.012 103 A HN 0.844 nan 8.150 nan 0.000 0.500 104 Q N 3.654 123.572 119.800 0.196 0.000 2.204 104 Q HA 0.648 4.992 4.340 0.006 0.000 0.254 104 Q C -2.874 173.183 176.000 0.096 0.000 0.981 104 Q CA -2.082 53.855 55.803 0.222 0.000 0.897 104 Q CB 0.759 29.648 28.738 0.251 0.000 1.273 104 Q HN 0.497 nan 8.270 nan 0.000 0.464 105 P HA 0.153 nan 4.420 nan 0.000 0.279 105 P C -0.704 176.541 177.300 -0.092 0.000 1.239 105 P CA -0.287 62.755 63.100 -0.097 0.000 0.789 105 P CB 0.615 32.163 31.700 -0.255 0.000 0.933 106 S N 1.229 116.911 115.700 -0.031 0.000 2.546 106 S HA 0.328 4.802 4.470 0.006 0.000 0.290 106 S C 1.538 176.123 174.600 -0.025 0.000 1.262 106 S CA 0.775 58.967 58.200 -0.013 0.000 1.083 106 S CB -0.448 62.755 63.200 0.005 0.000 0.859 106 S HN 0.946 nan 8.310 nan 0.000 0.495 107 G N 2.833 111.614 108.800 -0.032 0.000 2.199 107 G HA2 -0.321 3.642 3.960 0.006 0.000 0.254 107 G HA3 -0.321 3.642 3.960 0.006 0.000 0.254 107 G C 0.134 174.955 174.900 -0.132 0.000 0.982 107 G CA -0.065 45.028 45.100 -0.012 0.000 0.632 107 G HN 0.739 nan 8.290 nan 0.000 0.529 108 K N -1.633 118.629 120.400 -0.230 0.000 3.150 108 K HA -0.234 4.089 4.320 0.006 0.000 0.267 108 K C -0.330 175.936 176.600 -0.557 0.000 1.028 108 K CA 1.016 57.023 56.287 -0.467 0.000 0.753 108 K CB -1.690 30.575 32.500 -0.390 0.000 1.288 108 K HN 0.581 nan 8.250 nan 0.000 0.473 109 Y N 0.283 120.289 120.300 -0.490 0.000 2.350 109 Y HA 0.319 4.872 4.550 0.006 0.000 0.340 109 Y C 0.558 176.195 175.900 -0.438 0.000 1.006 109 Y CA -0.350 57.556 58.100 -0.323 0.000 1.166 109 Y CB 0.592 38.927 38.460 -0.209 0.000 1.168 109 Y HN 0.018 nan 8.280 nan 0.000 0.502 110 Y N 0.225 120.590 120.300 0.107 0.000 2.630 110 Y HA 0.553 5.107 4.550 0.006 0.000 0.337 110 Y C -0.040 175.915 175.900 0.092 0.000 1.051 110 Y CA -1.315 56.839 58.100 0.090 0.000 1.121 110 Y CB 1.910 40.455 38.460 0.142 0.000 1.299 110 Y HN 0.459 nan 8.280 nan 0.000 0.498 111 S N -0.263 115.624 115.700 0.312 0.000 2.532 111 S HA 0.693 5.167 4.470 0.006 0.000 0.301 111 S C 0.558 175.282 174.600 0.206 0.000 1.083 111 S CA -0.239 58.083 58.200 0.204 0.000 1.025 111 S CB 1.692 64.986 63.200 0.156 0.000 1.056 111 S HN 0.895 nan 8.310 nan 0.000 0.494 112 A N 1.489 124.388 122.820 0.130 0.000 1.978 112 A HA -0.089 4.235 4.320 0.006 0.000 0.220 112 A C 1.704 179.336 177.584 0.081 0.000 1.170 112 A CA 2.125 54.214 52.037 0.086 0.000 0.636 112 A CB -1.267 17.766 19.000 0.056 0.000 0.810 112 A HN 0.982 nan 8.150 nan 0.000 0.448 113 D N -2.069 118.392 120.400 0.102 0.000 2.097 113 D HA -0.195 4.449 4.640 0.006 0.000 0.197 113 D C 1.735 178.102 176.300 0.112 0.000 0.984 113 D CA 1.453 55.507 54.000 0.090 0.000 0.826 113 D CB -0.276 40.577 40.800 0.090 0.000 0.973 113 D HN 0.490 nan 8.370 nan 0.000 0.460 114 Y N 0.844 121.175 120.300 0.052 0.000 2.128 114 Y HA -0.143 4.411 4.550 0.006 0.000 0.284 114 Y C 1.983 177.895 175.900 0.020 0.000 1.154 114 Y CA 1.558 59.694 58.100 0.060 0.000 1.149 114 Y CB -0.377 38.155 38.460 0.120 0.000 0.976 114 Y HN 0.029 nan 8.280 nan 0.000 0.505 115 L N -0.359 120.878 121.223 0.024 0.000 2.083 115 L HA -0.237 4.107 4.340 0.006 0.000 0.209 115 L C 2.632 179.419 176.870 -0.139 0.000 1.083 115 L CA 1.502 56.257 54.840 -0.142 0.000 0.752 115 L CB -0.506 41.488 42.059 -0.109 0.000 0.899 115 L HN 0.182 nan 8.230 nan 0.000 0.433 116 R N -0.377 120.081 120.500 -0.069 0.000 2.081 116 R HA -0.181 4.163 4.340 0.006 0.000 0.235 116 R C 2.353 178.618 176.300 -0.059 0.000 1.131 116 R CA 1.408 57.478 56.100 -0.049 0.000 0.960 116 R CB -0.226 30.064 30.300 -0.016 0.000 0.856 116 R HN 0.484 nan 8.270 nan 0.000 0.436 117 Q N 0.281 120.030 119.800 -0.084 0.000 2.084 117 Q HA -0.188 4.156 4.340 0.006 0.000 0.202 117 Q C 2.189 178.123 176.000 -0.110 0.000 0.978 117 Q CA 1.243 56.996 55.803 -0.084 0.000 0.844 117 Q CB -0.195 28.483 28.738 -0.101 0.000 0.898 117 Q HN 0.207 nan 8.270 nan 0.000 0.426 118 L N 0.413 121.506 121.223 -0.217 0.000 2.017 118 L HA -0.180 4.164 4.340 0.006 0.000 0.208 118 L C 2.214 179.062 176.870 -0.037 0.000 1.073 118 L CA 1.774 56.503 54.840 -0.184 0.000 0.745 118 L CB -0.711 41.159 42.059 -0.315 0.000 0.894 118 L HN 0.248 nan 8.230 nan 0.000 0.432 119 C N 0.002 119.281 119.300 -0.036 0.000 2.413 119 C HA -0.152 4.312 4.460 0.006 0.000 0.277 119 C C 2.360 177.411 174.990 0.102 0.000 1.265 119 C CA 0.819 59.868 59.018 0.052 0.000 1.752 119 C CB -1.223 26.517 27.740 0.001 0.000 1.998 119 C HN 0.605 nan 8.230 nan 0.000 0.489 120 D N 0.821 121.254 120.400 0.054 0.000 2.117 120 D HA -0.082 4.562 4.640 0.006 0.000 0.197 120 D C 1.923 178.280 176.300 0.094 0.000 0.987 120 D CA 1.131 55.171 54.000 0.066 0.000 0.829 120 D CB -0.363 40.458 40.800 0.035 0.000 0.961 120 D HN 0.470 nan 8.370 nan 0.000 0.460 121 I N -0.154 120.478 120.570 0.104 0.000 2.142 121 I HA -0.224 3.950 4.170 0.006 0.000 0.240 121 I C 2.517 178.769 176.117 0.225 0.000 1.078 121 I CA 0.896 62.281 61.300 0.142 0.000 1.343 121 I CB -0.181 37.898 38.000 0.132 0.000 1.046 121 I HN 0.189 nan 8.210 nan 0.000 0.405 122 W N 1.954 123.270 121.300 0.026 0.000 2.425 122 W HA -0.221 4.443 4.660 0.007 0.000 0.277 122 W C 2.139 178.711 176.519 0.089 0.000 1.231 122 W CA 1.196 58.565 57.345 0.041 0.000 1.248 122 W CB -0.068 29.395 29.460 0.006 0.000 1.117 122 W HN 0.237 nan 8.180 nan 0.000 0.568 123 D N 1.025 121.509 120.400 0.140 0.000 2.092 123 D HA -0.230 4.414 4.640 0.006 0.000 0.193 123 D C 2.157 178.561 176.300 0.174 0.000 0.994 123 D CA 1.649 55.742 54.000 0.155 0.000 0.828 123 D CB -0.486 40.449 40.800 0.224 0.000 0.963 123 D HN 0.213 nan 8.370 nan 0.000 0.450 124 L N 0.229 121.509 121.223 0.095 0.000 2.131 124 L HA 0.062 4.406 4.340 0.006 0.000 0.206 124 L C 1.915 178.800 176.870 0.027 0.000 1.087 124 L CA 1.415 56.288 54.840 0.055 0.000 0.767 124 L CB -0.009 42.047 42.059 -0.004 0.000 0.917 124 L HN -0.091 nan 8.230 nan 0.000 0.441 125 R N -0.876 119.594 120.500 -0.050 0.000 2.397 125 R HA 0.366 4.710 4.340 0.006 0.000 0.241 125 R C 0.583 176.662 176.300 -0.368 0.000 0.914 125 R CA 0.328 56.368 56.100 -0.099 0.000 1.071 125 R CB 0.542 30.853 30.300 0.019 0.000 1.116 125 R HN 0.425 nan 8.270 nan 0.000 0.524 126 G N -0.202 108.121 108.800 -0.794 0.000 3.175 126 G HA2 0.179 4.143 3.960 0.006 0.000 0.255 126 G HA3 0.179 4.143 3.960 0.006 0.000 0.255 126 G C 0.427 174.721 174.900 -1.009 0.000 1.352 126 G CA -0.348 43.713 45.100 -1.731 0.000 1.037 126 G HN 0.035 nan 8.290 nan 0.000 0.556 127 S N -2.119 113.082 115.700 -0.832 0.000 2.501 127 S HA 0.329 4.803 4.470 0.006 0.000 0.220 127 S C 1.801 176.322 174.600 -0.130 0.000 0.997 127 S CA 1.116 59.184 58.200 -0.220 0.000 0.919 127 S CB 0.224 63.519 63.200 0.157 0.000 0.778 127 S HN 2.431 nan 8.310 nan 0.000 0.523 128 G N 0.681 109.353 108.800 -0.214 0.000 2.175 128 G HA2 -0.195 3.768 3.960 0.006 0.000 0.244 128 G HA3 -0.195 3.768 3.960 0.006 0.000 0.244 128 G C -0.130 174.975 174.900 0.343 0.000 0.982 128 G CA 0.256 45.428 45.100 0.119 0.000 0.641 128 G HN 0.528 nan 8.290 nan 0.000 0.527 129 L N 0.979 122.493 121.223 0.485 0.000 2.331 129 L HA 0.847 5.190 4.340 0.006 0.000 0.275 129 L C 0.824 177.838 176.870 0.241 0.000 1.022 129 L CA -0.200 54.837 54.840 0.328 0.000 0.812 129 L CB 2.067 44.293 42.059 0.278 0.000 1.257 129 L HN 0.431 nan 8.230 nan 0.000 0.435 130 T N -1.539 113.040 114.554 0.043 0.000 2.696 130 T HA 0.421 4.775 4.350 0.006 0.000 0.291 130 T C -0.880 173.755 174.700 -0.109 0.000 1.095 130 T CA -0.908 61.111 62.100 -0.135 0.000 1.026 130 T CB 1.915 70.652 68.868 -0.218 0.000 1.390 130 T HN 0.582 nan 8.240 nan 0.000 0.513 131 N N 0.664 119.262 118.700 -0.169 0.000 2.480 131 N HA 0.406 5.150 4.740 0.006 0.000 0.289 131 N C -1.234 174.152 175.510 -0.208 0.000 1.073 131 N CA -0.668 52.305 53.050 -0.129 0.000 0.885 131 N CB 1.519 39.946 38.487 -0.100 0.000 1.421 131 N HN 0.471 nan 8.380 nan 0.000 0.503 132 M N 3.879 123.351 119.600 -0.213 0.000 2.016 132 M HA 0.334 4.818 4.480 0.006 0.000 0.315 132 M C -0.718 175.566 176.300 -0.027 0.000 0.930 132 M CA -0.192 54.836 55.300 -0.452 0.000 0.899 132 M CB -0.075 32.264 32.600 -0.436 0.000 1.401 132 M HN 0.507 nan 8.290 nan 0.000 0.386 133 H N -0.421 118.664 119.070 0.025 0.000 2.949 133 H HA 0.608 5.168 4.556 0.006 0.000 0.310 133 H C 0.356 175.684 175.328 0.001 0.000 1.405 133 H CA -0.978 55.079 56.048 0.016 0.000 1.253 133 H CB 1.538 31.330 29.762 0.049 0.000 1.932 133 H HN 0.654 nan 8.280 nan 0.000 0.602 134 G N -0.280 108.591 108.800 0.119 0.000 2.594 134 G HA2 0.033 3.997 3.960 0.006 0.000 0.243 134 G HA3 0.033 3.997 3.960 0.006 0.000 0.243 134 G C 0.629 175.565 174.900 0.060 0.000 1.229 134 G CA -0.226 44.904 45.100 0.050 0.000 0.843 134 G HN 0.525 nan 8.290 nan 0.000 0.578 135 S N 0.082 115.798 115.700 0.027 0.000 2.440 135 S HA -0.123 4.351 4.470 0.006 0.000 0.238 135 S C 2.409 177.020 174.600 0.019 0.000 1.010 135 S CA 1.640 59.852 58.200 0.021 0.000 0.972 135 S CB -0.083 63.119 63.200 0.003 0.000 0.774 135 S HN 0.675 nan 8.310 nan 0.000 0.501 136 T N -0.068 114.496 114.554 0.017 0.000 3.067 136 T HA 0.315 4.669 4.350 0.006 0.000 0.261 136 T C 1.592 176.314 174.700 0.037 0.000 1.110 136 T CA 0.875 62.985 62.100 0.017 0.000 1.113 136 T CB 0.178 69.046 68.868 0.000 0.000 0.917 136 T HN 0.581 nan 8.240 nan 0.000 0.499 137 G N 1.169 110.001 108.800 0.052 0.000 2.336 137 G HA2 -0.149 3.815 3.960 0.006 0.000 0.194 137 G HA3 -0.149 3.815 3.960 0.006 0.000 0.194 137 G C -0.278 174.689 174.900 0.112 0.000 0.999 137 G CA -0.461 44.671 45.100 0.053 0.000 0.669 137 G HN 0.444 nan 8.290 nan 0.000 0.482 138 D N 0.762 121.227 120.400 0.109 0.000 2.423 138 D HA 0.284 4.928 4.640 0.006 0.000 0.238 138 D C 0.766 177.178 176.300 0.187 0.000 1.142 138 D CA 0.294 54.370 54.000 0.127 0.000 0.884 138 D CB 1.300 42.132 40.800 0.053 0.000 1.199 138 D HN 0.271 nan 8.370 nan 0.000 0.438 139 I N 1.430 122.109 120.570 0.181 0.000 2.529 139 I HA -0.010 4.164 4.170 0.006 0.000 0.284 139 I C 0.103 176.170 176.117 -0.085 0.000 1.082 139 I CA -0.148 61.181 61.300 0.049 0.000 1.406 139 I CB 1.054 39.082 38.000 0.046 0.000 1.405 139 I HN -0.057 nan 8.210 nan 0.000 0.548 140 V N 7.828 127.630 119.914 -0.187 0.000 2.409 140 V HA 0.325 4.449 4.120 0.006 0.000 0.291 140 V C -0.082 175.769 176.094 -0.405 0.000 1.020 140 V CA -0.617 61.541 62.300 -0.236 0.000 0.848 140 V CB 1.574 33.294 31.823 -0.172 0.000 0.990 140 V HN 0.419 nan 8.190 nan 0.000 0.430 141 L N 5.941 126.815 121.223 -0.581 0.000 2.270 141 L HA 0.440 4.784 4.340 0.006 0.000 0.286 141 L C -0.032 176.392 176.870 -0.743 0.000 1.059 141 L CA -0.208 53.932 54.840 -1.167 0.000 0.839 141 L CB 0.981 41.934 42.059 -1.844 0.000 1.221 141 L HN 0.450 nan 8.230 nan 0.000 0.431 142 L N 5.154 126.159 121.223 -0.363 0.000 2.385 142 L HA 0.426 4.770 4.340 0.006 0.000 0.285 142 L C 0.356 177.110 176.870 -0.194 0.000 1.125 142 L CA 0.208 54.915 54.840 -0.221 0.000 0.890 142 L CB 0.008 41.974 42.059 -0.155 0.000 1.251 142 L HN 0.895 nan 8.230 nan 0.000 0.445 143 G N 2.338 110.903 108.800 -0.392 0.000 3.380 143 G HA2 -0.093 3.871 3.960 0.006 0.000 0.685 143 G HA3 -0.093 3.871 3.960 0.006 0.000 0.685 143 G C -0.590 174.313 174.900 0.005 0.000 1.136 143 G CA -0.100 44.602 45.100 -0.663 0.000 1.011 143 G HN 0.770 nan 8.290 nan 0.000 0.471 144 T N 1.093 115.650 114.554 0.005 0.000 2.661 144 T HA 0.697 5.050 4.350 0.006 0.000 0.305 144 T C -0.726 173.950 174.700 -0.040 0.000 1.441 144 T CA -0.253 61.848 62.100 0.001 0.000 0.999 144 T CB 1.403 70.314 68.868 0.071 0.000 1.650 144 T HN 0.764 nan 8.240 nan 0.000 0.489 145 Q N 0.485 120.307 119.800 0.037 0.000 2.248 145 Q HA 0.390 4.734 4.340 0.006 0.000 0.263 145 Q C 1.171 177.349 176.000 0.297 0.000 1.007 145 Q CA -0.386 55.491 55.803 0.124 0.000 0.877 145 Q CB 1.658 30.436 28.738 0.067 0.000 1.315 145 Q HN 0.851 nan 8.270 nan 0.000 0.454 146 T N -0.688 114.192 114.554 0.544 0.000 2.803 146 T HA -0.073 4.281 4.350 0.006 0.000 0.269 146 T C -1.077 173.753 174.700 0.217 0.000 1.052 146 T CA 1.234 63.580 62.100 0.410 0.000 1.136 146 T CB -0.711 68.392 68.868 0.393 0.000 0.864 146 T HN 0.368 nan 8.240 nan 0.000 0.467 147 P HA 0.033 nan 4.420 nan 0.000 0.223 147 P C 1.704 179.061 177.300 0.096 0.000 1.151 147 P CA 0.741 63.907 63.100 0.109 0.000 0.787 147 P CB -0.092 31.657 31.700 0.082 0.000 0.788 148 Q N -1.253 118.615 119.800 0.114 0.000 2.331 148 Q HA 0.012 4.355 4.340 0.006 0.000 0.203 148 Q C 1.887 177.974 176.000 0.146 0.000 0.944 148 Q CA 0.571 56.440 55.803 0.110 0.000 0.892 148 Q CB -0.789 28.004 28.738 0.091 0.000 0.983 148 Q HN 0.223 nan 8.270 nan 0.000 0.482 149 L N 1.477 122.789 121.223 0.149 0.000 1.978 149 L HA -0.227 4.117 4.340 0.006 0.000 0.218 149 L C 2.184 179.147 176.870 0.155 0.000 1.075 149 L CA 1.865 56.789 54.840 0.140 0.000 0.767 149 L CB -1.022 41.079 42.059 0.070 0.000 0.890 149 L HN 0.212 nan 8.230 nan 0.000 0.434 150 E N -0.639 119.631 120.200 0.117 0.000 2.204 150 E HA -0.169 4.185 4.350 0.006 0.000 0.194 150 E C 2.044 178.791 176.600 0.244 0.000 0.989 150 E CA 0.614 57.121 56.400 0.179 0.000 0.824 150 E CB -0.010 29.759 29.700 0.116 0.000 0.756 150 E HN 0.529 nan 8.360 nan 0.000 0.477 151 E N 0.630 120.933 120.200 0.173 0.000 2.072 151 E HA -0.088 4.265 4.350 0.006 0.000 0.191 151 E C 2.343 179.079 176.600 0.226 0.000 0.985 151 E CA 0.501 56.993 56.400 0.153 0.000 0.801 151 E CB -0.258 29.497 29.700 0.091 0.000 0.750 151 E HN 0.335 nan 8.360 nan 0.000 0.452 152 I N 0.501 121.215 120.570 0.240 0.000 2.202 152 I HA -0.242 3.932 4.170 0.006 0.000 0.242 152 I C 2.352 178.643 176.117 0.290 0.000 1.091 152 I CA 0.816 62.274 61.300 0.264 0.000 1.368 152 I CB -0.284 37.895 38.000 0.299 0.000 1.058 152 I HN -0.034 nan 8.210 nan 0.000 0.410 153 F N 1.321 121.371 119.950 0.167 0.000 2.095 153 F HA -0.303 4.225 4.527 0.002 0.000 0.298 153 F C 2.259 178.170 175.800 0.184 0.000 1.104 153 F CA 1.429 59.514 58.000 0.142 0.000 1.232 153 F CB -0.709 38.346 39.000 0.093 0.000 0.987 153 F HN -0.015 nan 8.300 nan 0.000 0.475 154 F N 1.277 121.244 119.950 0.028 0.000 2.095 154 F HA -0.218 4.315 4.527 0.009 0.000 0.298 154 F C 2.395 178.218 175.800 0.038 0.000 1.104 154 F CA 2.295 60.301 58.000 0.010 0.000 1.232 154 F CB -0.501 38.526 39.000 0.044 0.000 0.987 154 F HN 0.055 nan 8.300 nan 0.000 0.475 155 E N -0.359 119.995 120.200 0.256 0.000 2.106 155 E HA -0.199 4.155 4.350 0.006 0.000 0.192 155 E C 2.111 178.737 176.600 0.043 0.000 0.984 155 E CA 0.853 57.350 56.400 0.162 0.000 0.806 155 E CB -0.209 29.594 29.700 0.171 0.000 0.750 155 E HN 0.264 nan 8.360 nan 0.000 0.458 156 L N 0.812 122.042 121.223 0.011 0.000 1.994 156 L HA -0.157 4.187 4.340 0.006 0.000 0.208 156 L C 2.698 179.497 176.870 -0.118 0.000 1.071 156 L CA 2.245 57.074 54.840 -0.018 0.000 0.745 156 L CB -1.345 40.740 42.059 0.044 0.000 0.892 156 L HN 0.270 nan 8.230 nan 0.000 0.431 157 T N -4.657 109.703 114.554 -0.324 0.000 2.812 157 T HA -0.161 4.193 4.350 0.006 0.000 0.264 157 T C 1.858 176.298 174.700 -0.434 0.000 1.042 157 T CA 1.357 63.193 62.100 -0.441 0.000 1.140 157 T CB -0.517 67.885 68.868 -0.777 0.000 0.870 157 T HN 0.354 nan 8.240 nan 0.000 0.445 158 H N 1.263 120.104 119.070 -0.381 0.000 2.384 158 H HA 0.243 4.804 4.556 0.009 0.000 0.300 158 H C 2.267 177.508 175.328 -0.145 0.000 1.057 158 H CA 1.377 57.234 56.048 -0.320 0.000 1.370 158 H CB 0.060 29.504 29.762 -0.531 0.000 1.417 158 H HN 0.290 nan 8.280 nan 0.000 0.527 159 N N -0.172 118.539 118.700 0.018 0.000 2.333 159 N HA -0.038 4.706 4.740 0.006 0.000 0.183 159 N C 1.527 177.051 175.510 0.023 0.000 1.030 159 N CA 0.357 53.427 53.050 0.033 0.000 0.867 159 N CB -0.305 38.212 38.487 0.050 0.000 1.027 159 N HN 0.132 nan 8.380 nan 0.000 0.435 160 L N 1.545 122.776 121.223 0.013 0.000 2.492 160 L HA 0.139 4.483 4.340 0.006 0.000 0.223 160 L C -0.056 176.878 176.870 0.107 0.000 1.132 160 L CA 0.542 55.405 54.840 0.038 0.000 0.850 160 L CB -0.837 41.211 42.059 -0.017 0.000 0.966 160 L HN 0.206 nan 8.230 nan 0.000 0.454 161 N N -0.038 118.681 118.700 0.032 0.000 2.727 161 N HA -0.199 4.545 4.740 0.006 0.000 0.249 161 N C -1.003 174.560 175.510 0.088 0.000 1.048 161 N CA 1.150 54.215 53.050 0.024 0.000 0.714 161 N CB -1.264 37.249 38.487 0.043 0.000 0.959 161 N HN 0.369 nan 8.380 nan 0.000 0.544 162 T N 0.010 114.618 114.554 0.090 0.000 2.861 162 T HA 0.318 4.671 4.350 0.006 0.000 0.287 162 T C -0.403 174.381 174.700 0.140 0.000 1.003 162 T CA -0.779 61.417 62.100 0.159 0.000 0.977 162 T CB 2.125 71.144 68.868 0.252 0.000 0.996 162 T HN 0.101 nan 8.240 nan 0.000 0.448 163 D N 0.975 121.497 120.400 0.204 0.000 2.466 163 D HA 0.483 5.126 4.640 0.006 0.000 0.262 163 D C -0.012 176.494 176.300 0.343 0.000 1.177 163 D CA -0.601 53.582 54.000 0.305 0.000 1.035 163 D CB 0.901 41.905 40.800 0.339 0.000 1.105 163 D HN 0.308 nan 8.370 nan 0.000 0.551 164 L N 0.096 121.591 121.223 0.454 0.000 2.421 164 L HA 0.468 4.811 4.340 0.006 0.000 0.263 164 L C 1.233 178.250 176.870 0.244 0.000 1.122 164 L CA -0.667 54.368 54.840 0.325 0.000 0.804 164 L CB 1.234 43.478 42.059 0.308 0.000 1.150 164 L HN 0.353 nan 8.230 nan 0.000 0.457 165 G N -0.150 108.719 108.800 0.115 0.000 2.532 165 G HA2 0.524 4.487 3.960 0.006 0.000 0.291 165 G HA3 0.524 4.487 3.960 0.006 0.000 0.291 165 G C -0.329 174.540 174.900 -0.052 0.000 1.349 165 G CA -0.287 44.828 45.100 0.025 0.000 1.038 165 G HN 0.726 nan 8.290 nan 0.000 0.518 166 G N -1.151 107.589 108.800 -0.100 0.000 2.434 166 G HA2 0.590 4.554 3.960 0.006 0.000 0.330 166 G HA3 0.590 4.554 3.960 0.006 0.000 0.330 166 G C -0.323 174.521 174.900 -0.094 0.000 1.155 166 G CA 0.426 45.444 45.100 -0.137 0.000 0.917 166 G HN 1.462 nan 8.290 nan 0.000 0.493 167 S N -0.878 114.763 115.700 -0.098 0.000 2.565 167 S HA 0.874 5.348 4.470 0.006 0.000 0.269 167 S C 0.130 174.686 174.600 -0.074 0.000 1.153 167 S CA 0.351 58.505 58.200 -0.076 0.000 0.835 167 S CB 1.454 64.615 63.200 -0.065 0.000 1.122 167 S HN 2.660 nan 8.310 nan 0.000 0.462 168 G N 1.231 110.001 108.800 -0.050 0.000 2.545 168 G HA2 -0.058 3.906 3.960 0.006 0.000 0.216 168 G HA3 -0.058 3.906 3.960 0.006 0.000 0.216 168 G C -0.184 174.714 174.900 -0.003 0.000 1.314 168 G CA -0.330 44.756 45.100 -0.023 0.000 0.906 168 G HN 1.718 nan 8.290 nan 0.000 0.563 169 S N 2.585 118.301 115.700 0.026 0.000 4.120 169 S HA 0.455 4.929 4.470 0.006 0.000 0.196 169 S C 0.556 175.145 174.600 -0.017 0.000 1.447 169 S CA 0.267 58.528 58.200 0.101 0.000 0.939 169 S CB -0.730 62.555 63.200 0.142 0.000 1.496 169 S HN 0.959 nan 8.310 nan 0.000 0.460 170 N N 0.487 119.149 118.700 -0.063 0.000 3.387 170 N HA 0.343 5.087 4.740 0.006 0.000 0.322 170 N C -1.231 174.217 175.510 -0.103 0.000 1.588 170 N CA -1.103 51.725 53.050 -0.370 0.000 0.778 170 N CB 0.244 38.511 38.487 -0.366 0.000 1.883 170 N HN 0.178 nan 8.380 nan 0.000 0.628 171 L N 1.192 122.249 121.223 -0.277 0.000 2.325 171 L HA 0.425 4.768 4.340 0.006 0.000 0.284 171 L C 0.151 176.941 176.870 -0.134 0.000 1.089 171 L CA -0.254 54.544 54.840 -0.070 0.000 0.836 171 L CB -0.158 41.813 42.059 -0.146 0.000 1.184 171 L HN 0.388 nan 8.230 nan 0.000 0.444 172 R N 2.647 123.101 120.500 -0.077 0.000 2.652 172 R HA 0.266 4.610 4.340 0.006 0.000 0.271 172 R C -0.058 176.200 176.300 -0.071 0.000 1.129 172 R CA -0.523 55.527 56.100 -0.083 0.000 1.200 172 R CB -0.238 30.029 30.300 -0.056 0.000 1.146 172 R HN 0.610 nan 8.270 nan 0.000 0.581 173 T N 4.271 118.801 114.554 -0.041 0.000 2.831 173 T HA 0.111 4.464 4.350 0.006 0.000 0.291 173 T C -2.066 172.675 174.700 0.068 0.000 0.981 173 T CA -0.493 61.611 62.100 0.008 0.000 1.174 173 T CB 0.293 69.175 68.868 0.024 0.000 0.929 173 T HN 0.235 nan 8.240 nan 0.000 0.532 174 P HA 0.505 nan 4.420 nan 0.000 0.276 174 P C -0.360 177.086 177.300 0.244 0.000 1.244 174 P CA -0.441 62.829 63.100 0.283 0.000 0.801 174 P CB 0.767 32.766 31.700 0.500 0.000 1.006 175 E N 0.364 120.734 120.200 0.282 0.000 2.429 175 E HA 0.666 5.020 4.350 0.006 0.000 0.276 175 E C -1.421 175.348 176.600 0.282 0.000 0.953 175 E CA -0.680 55.842 56.400 0.204 0.000 0.787 175 E CB 1.491 31.254 29.700 0.105 0.000 1.307 175 E HN 0.361 nan 8.360 nan 0.000 0.458 176 S N 0.545 116.353 115.700 0.179 0.000 2.661 176 S HA 0.671 5.144 4.470 0.006 0.000 0.285 176 S C 0.178 174.825 174.600 0.079 0.000 1.138 176 S CA -0.447 57.860 58.200 0.178 0.000 0.855 176 S CB -0.006 63.267 63.200 0.122 0.000 1.136 176 S HN 1.062 nan 8.310 nan 0.000 0.484 177 C N 1.500 120.837 119.300 0.061 0.000 2.553 177 C HA 0.529 4.993 4.460 0.006 0.000 0.345 177 C C 2.334 177.332 174.990 0.013 0.000 1.369 177 C CA -0.426 58.609 59.018 0.028 0.000 2.447 177 C CB -0.860 26.897 27.740 0.027 0.000 2.358 177 C HN 1.088 nan 8.230 nan 0.000 0.676 178 L N 0.749 121.982 121.223 0.017 0.000 2.362 178 L HA 0.306 4.650 4.340 0.006 0.000 0.219 178 L C 1.210 178.091 176.870 0.018 0.000 1.134 178 L CA 1.656 56.529 54.840 0.054 0.000 0.807 178 L CB -1.988 40.124 42.059 0.089 0.000 0.927 178 L HN 1.328 nan 8.230 nan 0.000 0.447 179 G N 1.861 110.645 108.800 -0.026 0.000 2.652 179 G HA2 -0.432 3.532 3.960 0.006 0.000 0.318 179 G HA3 -0.432 3.532 3.960 0.006 0.000 0.318 179 G C 0.782 175.646 174.900 -0.059 0.000 1.295 179 G CA 0.815 45.871 45.100 -0.073 0.000 0.999 179 G HN 0.451 nan 8.290 nan 0.000 0.548 180 K N 1.162 121.517 120.400 -0.075 0.000 2.360 180 K HA -0.045 4.279 4.320 0.006 0.000 0.201 180 K C 3.016 179.575 176.600 -0.069 0.000 1.046 180 K CA 1.603 57.854 56.287 -0.059 0.000 0.945 180 K CB -0.241 32.230 32.500 -0.049 0.000 0.750 180 K HN 0.593 nan 8.250 nan 0.000 0.464 181 S N 0.686 116.339 115.700 -0.078 0.000 2.400 181 S HA -0.169 4.304 4.470 0.006 0.000 0.232 181 S C 1.431 176.002 174.600 -0.048 0.000 1.025 181 S CA 0.899 59.032 58.200 -0.111 0.000 0.993 181 S CB 0.045 63.140 63.200 -0.176 0.000 0.808 181 S HN 0.304 nan 8.310 nan 0.000 0.478 182 R N -0.727 119.764 120.500 -0.015 0.000 2.433 182 R HA 0.315 4.659 4.340 0.006 0.000 0.274 182 R C -1.834 174.421 176.300 -0.075 0.000 1.189 182 R CA -0.145 55.942 56.100 -0.021 0.000 1.307 182 R CB 0.600 30.927 30.300 0.045 0.000 1.385 182 R HN 0.414 nan 8.270 nan 0.000 0.752 183 C N 0.612 119.848 119.300 -0.107 0.000 2.811 183 C HA 0.315 4.779 4.460 0.006 0.000 0.352 183 C C 0.603 175.472 174.990 -0.201 0.000 1.098 183 C CA -0.503 58.395 59.018 -0.200 0.000 1.295 183 C CB 1.952 29.605 27.740 -0.145 0.000 1.758 183 C HN 0.698 nan 8.230 nan 0.000 0.488 184 E N 2.763 122.755 120.200 -0.346 0.000 2.482 184 E HA 0.066 4.419 4.350 0.006 0.000 0.196 184 E C 0.519 177.122 176.600 0.006 0.000 1.047 184 E CA 0.852 57.144 56.400 -0.180 0.000 0.869 184 E CB -0.045 29.544 29.700 -0.185 0.000 0.836 184 E HN 0.688 nan 8.360 nan 0.000 0.520 185 F N 0.822 120.765 119.950 -0.012 0.000 2.754 185 F HA 0.366 4.897 4.527 0.005 0.000 0.297 185 F C 1.019 176.841 175.800 0.036 0.000 1.122 185 F CA -1.143 56.855 58.000 -0.003 0.000 1.400 185 F CB -0.711 38.293 39.000 0.006 0.000 1.117 185 F HN -0.133 nan 8.300 nan 0.000 0.587 186 A N -0.237 122.683 122.820 0.166 0.000 2.537 186 A HA 0.086 4.410 4.320 0.006 0.000 0.260 186 A C 1.126 178.787 177.584 0.129 0.000 1.082 186 A CA 0.004 52.097 52.037 0.092 0.000 0.765 186 A CB -0.524 18.474 19.000 -0.003 0.000 1.019 186 A HN 0.513 nan 8.150 nan 0.000 0.507 187 C N 1.874 121.289 119.300 0.190 0.000 2.563 187 C HA 0.348 4.812 4.460 0.006 0.000 0.268 187 C C 0.540 175.732 174.990 0.336 0.000 1.365 187 C CA 0.706 59.900 59.018 0.294 0.000 1.754 187 C CB -2.194 25.791 27.740 0.409 0.000 1.932 187 C HN 0.868 nan 8.230 nan 0.000 0.536 188 Y N -2.357 118.021 120.300 0.129 0.000 2.689 188 Y HA 0.526 5.079 4.550 0.005 0.000 0.333 188 Y C -1.093 174.877 175.900 0.117 0.000 1.208 188 Y CA -1.515 56.661 58.100 0.128 0.000 1.055 188 Y CB 0.015 38.559 38.460 0.139 0.000 1.304 188 Y HN -0.207 nan 8.280 nan 0.000 0.455 189 D N 1.713 122.207 120.400 0.155 0.000 2.489 189 D HA 0.105 4.749 4.640 0.006 0.000 0.237 189 D C 1.139 177.374 176.300 -0.107 0.000 1.212 189 D CA 0.900 54.920 54.000 0.034 0.000 1.058 189 D CB 0.460 41.371 40.800 0.185 0.000 1.098 189 D HN 0.708 nan 8.370 nan 0.000 0.509 190 S N 2.418 117.840 115.700 -0.462 0.000 2.382 190 S HA -0.257 4.217 4.470 0.006 0.000 0.228 190 S C 1.675 176.132 174.600 -0.239 0.000 1.027 190 S CA 0.859 58.828 58.200 -0.386 0.000 0.991 190 S CB -0.155 62.831 63.200 -0.358 0.000 0.823 190 S HN 0.508 nan 8.310 nan 0.000 0.469 191 Q N 1.135 120.838 119.800 -0.162 0.000 2.079 191 Q HA 0.082 4.426 4.340 0.006 0.000 0.200 191 Q C 2.614 178.541 176.000 -0.122 0.000 0.974 191 Q CA 1.401 57.133 55.803 -0.119 0.000 0.840 191 Q CB -0.495 28.192 28.738 -0.085 0.000 0.898 191 Q HN 0.777 nan 8.270 nan 0.000 0.430 192 A N 0.907 123.685 122.820 -0.071 0.000 1.929 192 A HA -0.043 4.281 4.320 0.006 0.000 0.216 192 A C 2.264 179.752 177.584 -0.160 0.000 1.176 192 A CA 1.358 53.427 52.037 0.053 0.000 0.628 192 A CB -0.676 18.474 19.000 0.249 0.000 0.816 192 A HN 0.380 nan 8.150 nan 0.000 0.444 193 A N -0.865 121.528 122.820 -0.711 0.000 1.877 193 A HA -0.230 4.093 4.320 0.006 0.000 0.216 193 A C 2.424 179.323 177.584 -1.142 0.000 1.186 193 A CA 1.740 52.852 52.037 -1.543 0.000 0.620 193 A CB -1.471 16.702 19.000 -1.379 0.000 0.822 193 A HN 0.833 nan 8.150 nan 0.000 0.443 194 C N -1.745 116.868 119.300 -1.145 0.000 2.413 194 C HA -0.160 4.303 4.460 0.006 0.000 0.276 194 C C 2.504 177.362 174.990 -0.220 0.000 1.236 194 C CA 1.414 59.955 59.018 -0.795 0.000 1.735 194 C CB -1.422 26.114 27.740 -0.340 0.000 2.031 194 C HN 0.693 nan 8.230 nan 0.000 0.474 195 Y N 1.850 122.016 120.300 -0.224 0.000 2.200 195 Y HA -0.106 4.454 4.550 0.018 0.000 0.290 195 Y C 2.355 178.217 175.900 -0.064 0.000 1.137 195 Y CA 2.579 60.623 58.100 -0.094 0.000 1.163 195 Y CB -0.723 37.694 38.460 -0.073 0.000 0.988 195 Y HN 0.492 nan 8.280 nan 0.000 0.518 196 E N 0.400 120.532 120.200 -0.113 0.000 2.038 196 E HA -0.217 4.136 4.350 0.006 0.000 0.195 196 E C 1.858 178.352 176.600 -0.177 0.000 1.000 196 E CA 2.031 58.361 56.400 -0.116 0.000 0.803 196 E CB -0.632 29.146 29.700 0.131 0.000 0.750 196 E HN 0.477 nan 8.360 nan 0.000 0.448 197 L N 0.273 121.421 121.223 -0.124 0.000 2.141 197 L HA -0.078 4.265 4.340 0.006 0.000 0.209 197 L C 2.416 179.365 176.870 0.132 0.000 1.094 197 L CA 1.772 56.638 54.840 0.044 0.000 0.763 197 L CB -0.711 41.511 42.059 0.272 0.000 0.908 197 L HN 0.178 nan 8.230 nan 0.000 0.437 198 T N -1.058 113.521 114.554 0.043 0.000 2.746 198 T HA -0.177 4.177 4.350 0.006 0.000 0.267 198 T C 1.908 176.550 174.700 -0.096 0.000 1.039 198 T CA 1.241 63.355 62.100 0.023 0.000 1.142 198 T CB -0.099 68.754 68.868 -0.024 0.000 0.866 198 T HN 0.103 nan 8.240 nan 0.000 0.444 199 M N 0.783 120.219 119.600 -0.273 0.000 2.236 199 M HA 0.082 4.566 4.480 0.006 0.000 0.266 199 M C 2.305 178.489 176.300 -0.193 0.000 1.070 199 M CA 1.150 56.290 55.300 -0.267 0.000 1.137 199 M CB -1.096 31.247 32.600 -0.430 0.000 1.378 199 M HN 0.202 nan 8.290 nan 0.000 0.426 200 E N 0.453 120.485 120.200 -0.280 0.000 2.085 200 E HA -0.179 4.175 4.350 0.006 0.000 0.194 200 E C 0.249 176.586 176.600 -0.439 0.000 0.994 200 E CA 1.525 57.654 56.400 -0.451 0.000 0.801 200 E CB -0.101 29.137 29.700 -0.771 0.000 0.743 200 E HN 0.515 nan 8.360 nan 0.000 0.453 201 Y N 0.610 120.973 120.300 0.105 0.000 2.833 201 Y HA 0.289 4.859 4.550 0.033 0.000 0.339 201 Y C 1.291 177.203 175.900 0.020 0.000 1.032 201 Y CA -0.519 57.667 58.100 0.142 0.000 1.450 201 Y CB 0.192 38.853 38.460 0.335 0.000 1.296 201 Y HN -0.004 nan 8.280 nan 0.000 0.535 202 Q N 0.437 120.284 119.800 0.077 0.000 2.135 202 Q HA -0.222 4.122 4.340 0.006 0.000 0.204 202 Q C 1.534 177.543 176.000 0.014 0.000 0.981 202 Q CA 1.856 57.669 55.803 0.016 0.000 0.856 202 Q CB -0.053 28.744 28.738 0.098 0.000 0.902 202 Q HN 0.603 nan 8.270 nan 0.000 0.425 203 D N 0.426 120.867 120.400 0.068 0.000 2.117 203 D HA -0.156 4.488 4.640 0.006 0.000 0.197 203 D C 1.415 177.664 176.300 -0.085 0.000 0.987 203 D CA 1.140 55.164 54.000 0.039 0.000 0.829 203 D CB 0.190 41.028 40.800 0.063 0.000 0.961 203 D HN 0.124 nan 8.370 nan 0.000 0.460 204 E N -0.482 119.650 120.200 -0.114 0.000 2.268 204 E HA -0.036 4.317 4.350 0.006 0.000 0.195 204 E C 1.889 178.209 176.600 -0.467 0.000 0.995 204 E CA 0.247 56.417 56.400 -0.383 0.000 0.836 204 E CB -0.074 29.393 29.700 -0.389 0.000 0.763 204 E HN 0.363 nan 8.360 nan 0.000 0.491 205 L N -0.280 120.744 121.223 -0.332 0.000 2.127 205 L HA -0.083 4.261 4.340 0.006 0.000 0.203 205 L C 1.869 178.448 176.870 -0.485 0.000 1.080 205 L CA 1.179 55.769 54.840 -0.417 0.000 0.768 205 L CB 0.021 41.807 42.059 -0.455 0.000 0.924 205 L HN 0.217 nan 8.230 nan 0.000 0.444 206 H N 0.203 119.075 119.070 -0.330 0.000 2.482 206 H HA 0.174 4.732 4.556 0.002 0.000 0.286 206 H C 0.295 175.450 175.328 -0.290 0.000 1.017 206 H CA 0.534 56.290 56.048 -0.487 0.000 1.322 206 H CB 0.221 29.497 29.762 -0.810 0.000 1.426 206 H HN 0.287 nan 8.280 nan 0.000 0.546 207 R N 1.339 121.763 120.500 -0.127 0.000 2.363 207 R HA 0.270 4.614 4.340 0.006 0.000 0.297 207 R C -2.758 173.400 176.300 -0.236 0.000 1.208 207 R CA -1.920 54.112 56.100 -0.113 0.000 1.121 207 R CB 1.304 31.580 30.300 -0.040 0.000 1.124 207 R HN -0.020 nan 8.270 nan 0.000 0.561 208 P HA -0.095 nan 4.420 nan 0.000 0.256 208 P C -0.132 176.983 177.300 -0.309 0.000 1.173 208 P CA 0.523 63.434 63.100 -0.316 0.000 0.768 208 P CB 0.929 32.523 31.700 -0.177 0.000 0.758 209 A N 3.332 125.861 122.820 -0.485 0.000 2.628 209 A HA 0.299 4.623 4.320 0.006 0.000 0.267 209 A C -0.075 177.417 177.584 -0.153 0.000 1.159 209 A CA -0.011 51.844 52.037 -0.303 0.000 0.972 209 A CB 0.006 18.832 19.000 -0.291 0.000 1.211 209 A HN 0.291 nan 8.150 nan 0.000 0.576 210 F N -0.352 119.424 119.950 -0.291 0.000 2.411 210 F HA 0.474 5.000 4.527 -0.002 0.000 0.324 210 F C -1.561 174.000 175.800 -0.398 0.000 1.086 210 F CA -2.371 55.370 58.000 -0.432 0.000 1.028 210 F CB 0.203 39.033 39.000 -0.282 0.000 1.284 210 F HN -0.151 nan 8.300 nan 0.000 0.501 211 P HA -0.074 nan 4.420 nan 0.000 0.223 211 P C -0.726 176.593 177.300 0.032 0.000 1.151 211 P CA 1.670 64.569 63.100 -0.334 0.000 0.787 211 P CB 0.335 31.637 31.700 -0.664 0.000 0.788 212 Y N -1.208 119.129 120.300 0.061 0.000 2.914 212 Y HA 0.261 4.815 4.550 0.006 0.000 0.327 212 Y C -0.843 175.308 175.900 0.418 0.000 1.440 212 Y CA -2.311 55.933 58.100 0.239 0.000 1.086 212 Y CB 0.529 39.168 38.460 0.298 0.000 1.544 212 Y HN -0.366 nan 8.280 nan 0.000 0.442 213 K N 1.485 121.917 120.400 0.053 0.000 2.219 213 K HA 0.496 4.820 4.320 0.006 0.000 0.258 213 K C -1.621 175.098 176.600 0.198 0.000 1.008 213 K CA -0.054 56.257 56.287 0.041 0.000 0.928 213 K CB 1.152 33.498 32.500 -0.256 0.000 0.983 213 K HN 0.461 nan 8.250 nan 0.000 0.484 214 F N 0.489 120.475 119.950 0.060 0.000 2.588 214 F HA 0.397 4.932 4.527 0.014 0.000 0.314 214 F C -1.349 174.410 175.800 -0.069 0.000 1.134 214 F CA -0.730 57.252 58.000 -0.029 0.000 0.961 214 F CB 2.141 41.138 39.000 -0.006 0.000 1.239 214 F HN 0.524 nan 8.300 nan 0.000 0.448 215 K N 4.936 125.228 120.400 -0.180 0.000 2.318 215 K HA 0.614 4.937 4.320 0.006 0.000 0.249 215 K C -1.762 174.929 176.600 0.151 0.000 0.942 215 K CA -0.837 55.420 56.287 -0.049 0.000 0.808 215 K CB 2.301 34.752 32.500 -0.083 0.000 1.189 215 K HN 0.283 nan 8.250 nan 0.000 0.428 216 F N 1.488 121.508 119.950 0.117 0.000 2.495 216 F HA 0.527 5.052 4.527 -0.004 0.000 0.327 216 F C -0.062 175.677 175.800 -0.102 0.000 1.103 216 F CA -1.093 56.924 58.000 0.028 0.000 0.949 216 F CB 1.734 40.821 39.000 0.146 0.000 1.142 216 F HN 0.217 nan 8.300 nan 0.000 0.457 217 K N 2.724 123.032 120.400 -0.152 0.000 2.498 217 K HA 0.582 4.906 4.320 0.006 0.000 0.254 217 K C -1.861 174.501 176.600 -0.398 0.000 0.933 217 K CA -0.622 55.590 56.287 -0.126 0.000 0.806 217 K CB 2.599 35.084 32.500 -0.024 0.000 1.301 217 K HN 0.352 nan 8.250 nan 0.000 0.432 218 F N 1.591 121.605 119.950 0.106 0.000 2.460 218 F HA 0.300 4.829 4.527 0.003 0.000 0.341 218 F C -0.053 175.791 175.800 0.073 0.000 1.130 218 F CA -0.873 57.199 58.000 0.119 0.000 0.962 218 F CB 1.477 40.552 39.000 0.125 0.000 1.171 218 F HN 0.194 nan 8.300 nan 0.000 0.436 219 D N 2.217 122.750 120.400 0.221 0.000 2.256 219 D HA 0.350 4.994 4.640 0.006 0.000 0.240 219 D C 0.549 176.930 176.300 0.136 0.000 1.062 219 D CA -0.140 53.938 54.000 0.131 0.000 0.832 219 D CB 2.300 43.155 40.800 0.092 0.000 1.135 219 D HN 0.631 nan 8.370 nan 0.000 0.484 220 A N 1.536 124.340 122.820 -0.027 0.000 2.206 220 A HA 0.130 4.454 4.320 0.006 0.000 0.211 220 A C 0.932 178.589 177.584 0.122 0.000 1.158 220 A CA 0.395 52.343 52.037 -0.149 0.000 0.761 220 A CB -0.407 18.435 19.000 -0.264 0.000 0.801 220 A HN 0.706 nan 8.150 nan 0.000 0.473 221 C N -5.976 113.419 119.300 0.159 0.000 3.320 221 C HA 0.655 5.118 4.460 0.006 0.000 0.335 221 C C -2.621 172.448 174.990 0.131 0.000 1.430 221 C CA -1.102 58.032 59.018 0.195 0.000 1.271 221 C CB 0.658 28.537 27.740 0.231 0.000 1.609 221 C HN 0.054 nan 8.230 nan 0.000 0.457 222 P HA 0.013 nan 4.420 nan 0.000 0.230 222 P C 1.091 178.414 177.300 0.038 0.000 1.158 222 P CA 1.220 64.347 63.100 0.045 0.000 0.769 222 P CB -0.045 31.664 31.700 0.014 0.000 0.807 223 N N -0.064 118.669 118.700 0.056 0.000 2.289 223 N HA -0.075 4.669 4.740 0.006 0.000 0.184 223 N C 1.214 176.753 175.510 0.048 0.000 1.016 223 N CA 1.637 54.718 53.050 0.052 0.000 0.872 223 N CB -0.871 37.667 38.487 0.085 0.000 0.973 223 N HN 0.101 nan 8.380 nan 0.000 0.433 224 G N 0.258 109.089 108.800 0.052 0.000 2.351 224 G HA2 -0.285 3.679 3.960 0.006 0.000 0.297 224 G HA3 -0.285 3.679 3.960 0.006 0.000 0.297 224 G C 0.905 175.827 174.900 0.037 0.000 1.054 224 G CA 0.276 45.399 45.100 0.038 0.000 1.123 224 G HN 0.413 nan 8.290 nan 0.000 0.512 225 C N -0.720 118.608 119.300 0.047 0.000 2.437 225 C HA 0.083 4.547 4.460 0.006 0.000 0.283 225 C C 2.544 177.552 174.990 0.030 0.000 1.424 225 C CA 1.221 60.262 59.018 0.039 0.000 1.782 225 C CB -0.790 26.976 27.740 0.043 0.000 1.833 225 C HN 0.850 nan 8.230 nan 0.000 0.532 226 V N -1.533 118.402 119.914 0.034 0.000 3.621 226 V HA 0.495 4.619 4.120 0.006 0.000 0.285 226 V C 1.389 177.494 176.094 0.018 0.000 1.346 226 V CA 0.582 62.901 62.300 0.032 0.000 1.104 226 V CB -1.400 30.456 31.823 0.055 0.000 0.913 226 V HN 0.484 nan 8.190 nan 0.000 0.432 227 A N 1.566 124.393 122.820 0.012 0.000 2.791 227 A HA -0.240 4.084 4.320 0.006 0.000 0.292 227 A C 1.849 179.422 177.584 -0.018 0.000 1.487 227 A CA 1.047 53.082 52.037 -0.003 0.000 0.760 227 A CB -2.076 16.921 19.000 -0.005 0.000 1.031 227 A HN 1.357 nan 8.150 nan 0.000 0.503 228 S N -0.648 115.039 115.700 -0.022 0.000 2.399 228 S HA -0.116 4.357 4.470 0.006 0.000 0.231 228 S C 1.679 176.232 174.600 -0.078 0.000 1.022 228 S CA 1.330 59.497 58.200 -0.055 0.000 0.983 228 S CB -0.422 62.732 63.200 -0.076 0.000 0.803 228 S HN 1.094 nan 8.310 nan 0.000 0.480 229 I N 0.828 121.359 120.570 -0.064 0.000 2.756 229 I HA -0.017 4.157 4.170 0.006 0.000 0.262 229 I C 2.253 178.331 176.117 -0.064 0.000 1.225 229 I CA 1.049 62.306 61.300 -0.072 0.000 1.472 229 I CB -0.236 37.730 38.000 -0.057 0.000 1.094 229 I HN 0.503 nan 8.210 nan 0.000 0.454 230 A N -0.153 122.635 122.820 -0.054 0.000 2.192 230 A HA 0.230 4.554 4.320 0.006 0.000 0.208 230 A C 1.720 179.271 177.584 -0.056 0.000 1.220 230 A CA -0.109 51.899 52.037 -0.049 0.000 0.900 230 A CB 0.162 19.141 19.000 -0.034 0.000 0.937 230 A HN 0.321 nan 8.150 nan 0.000 0.487 231 R N 0.196 120.661 120.500 -0.058 0.000 2.629 231 R HA 0.234 4.578 4.340 0.006 0.000 0.408 231 R C -0.624 175.630 176.300 -0.076 0.000 1.057 231 R CA 0.630 56.694 56.100 -0.060 0.000 1.119 231 R CB 0.793 31.070 30.300 -0.038 0.000 1.403 231 R HN 0.427 nan 8.270 nan 0.000 0.576 232 S N -1.691 113.949 115.700 -0.101 0.000 2.540 232 S HA 0.274 4.747 4.470 0.006 0.000 0.275 232 S C -0.385 174.097 174.600 -0.197 0.000 1.123 232 S CA -0.924 57.203 58.200 -0.121 0.000 0.907 232 S CB 2.129 65.290 63.200 -0.065 0.000 1.081 232 S HN -0.046 nan 8.310 nan 0.000 0.476 233 D N 0.425 120.618 120.400 -0.346 0.000 2.224 233 D HA 0.136 4.780 4.640 0.006 0.000 0.205 233 D C -0.299 175.813 176.300 -0.313 0.000 0.965 233 D CA 1.153 54.833 54.000 -0.533 0.000 0.852 233 D CB 0.027 40.064 40.800 -1.272 0.000 0.947 233 D HN 0.502 nan 8.370 nan 0.000 0.494 234 F N 0.707 120.482 119.950 -0.292 0.000 2.646 234 F HA 0.335 4.872 4.527 0.016 0.000 0.364 234 F C -0.692 174.988 175.800 -0.200 0.000 1.137 234 F CA -0.953 56.976 58.000 -0.120 0.000 1.085 234 F CB 1.259 40.358 39.000 0.164 0.000 1.331 234 F HN -0.331 nan 8.300 nan 0.000 0.472 235 S N 5.179 120.608 115.700 -0.451 0.000 2.462 235 S HA 0.738 5.211 4.470 0.006 0.000 0.294 235 S C -1.185 173.124 174.600 -0.485 0.000 1.144 235 S CA -0.446 57.526 58.200 -0.380 0.000 1.088 235 S CB 1.175 64.231 63.200 -0.239 0.000 1.009 235 S HN 0.391 nan 8.310 nan 0.000 0.484 236 V N 7.104 126.791 119.914 -0.377 0.000 2.326 236 V HA 0.458 4.582 4.120 0.006 0.000 0.281 236 V C -0.376 175.709 176.094 -0.014 0.000 1.015 236 V CA -0.546 61.606 62.300 -0.247 0.000 0.823 236 V CB 0.730 32.463 31.823 -0.150 0.000 1.009 236 V HN 0.834 nan 8.190 nan 0.000 0.436 237 I N 4.001 124.548 120.570 -0.039 0.000 2.355 237 I HA 0.495 4.668 4.170 0.006 0.000 0.288 237 I C 1.130 177.321 176.117 0.124 0.000 0.999 237 I CA -0.421 60.925 61.300 0.076 0.000 1.163 237 I CB 1.685 39.686 38.000 0.002 0.000 1.316 237 I HN 0.667 nan 8.210 nan 0.000 0.454 238 G N 3.655 112.670 108.800 0.358 0.000 2.491 238 G HA2 0.393 4.357 3.960 0.006 0.000 0.238 238 G HA3 0.393 4.357 3.960 0.006 0.000 0.238 238 G C -0.228 174.811 174.900 0.231 0.000 1.277 238 G CA 0.323 45.658 45.100 0.392 0.000 0.851 238 G HN 0.598 nan 8.290 nan 0.000 0.573 239 T N 0.253 114.949 114.554 0.236 0.000 2.661 239 T HA 0.587 4.940 4.350 0.006 0.000 0.305 239 T C -1.962 172.996 174.700 0.430 0.000 1.441 239 T CA -0.482 61.741 62.100 0.206 0.000 0.999 239 T CB 0.626 69.467 68.868 -0.044 0.000 1.650 239 T HN 1.026 nan 8.240 nan 0.000 0.489 240 W N 0.744 122.191 121.300 0.245 0.000 3.031 240 W HA 0.810 5.473 4.660 0.005 0.000 0.337 240 W C 0.127 176.723 176.519 0.129 0.000 1.187 240 W CA -0.886 56.603 57.345 0.239 0.000 1.166 240 W CB 1.179 30.724 29.460 0.140 0.000 1.437 240 W HN 0.589 nan 8.180 nan 0.000 0.551 241 K N -0.015 120.444 120.400 0.098 0.000 2.348 241 K HA -0.025 4.299 4.320 0.006 0.000 0.194 241 K C 0.441 177.035 176.600 -0.010 0.000 1.052 241 K CA 0.557 56.722 56.287 -0.202 0.000 1.004 241 K CB 0.187 32.346 32.500 -0.569 0.000 0.873 241 K HN 0.618 nan 8.250 nan 0.000 0.523 242 D N 0.090 120.606 120.400 0.194 0.000 2.446 242 D HA 0.045 4.689 4.640 0.006 0.000 0.288 242 D C -0.092 176.391 176.300 0.305 0.000 1.195 242 D CA -0.307 53.803 54.000 0.182 0.000 1.095 242 D CB -0.149 40.724 40.800 0.122 0.000 1.153 242 D HN -0.254 nan 8.370 nan 0.000 0.568 243 D N -0.659 119.851 120.400 0.183 0.000 2.313 243 D HA 0.319 4.963 4.640 0.006 0.000 0.247 243 D C 0.125 176.472 176.300 0.078 0.000 1.094 243 D CA -0.321 53.774 54.000 0.158 0.000 0.925 243 D CB 0.850 41.701 40.800 0.085 0.000 1.188 243 D HN 0.278 nan 8.370 nan 0.000 0.430 244 I N 1.290 121.906 120.570 0.076 0.000 2.588 244 I HA -0.023 4.151 4.170 0.006 0.000 0.283 244 I C 0.802 176.894 176.117 -0.041 0.000 1.119 244 I CA 0.024 61.273 61.300 -0.085 0.000 1.419 244 I CB 0.458 38.458 38.000 -0.001 0.000 1.394 244 I HN -0.036 nan 8.210 nan 0.000 0.562 245 K N 6.756 127.119 120.400 -0.062 0.000 2.297 245 K HA 0.470 4.793 4.320 0.006 0.000 0.286 245 K C -0.800 175.838 176.600 0.063 0.000 1.053 245 K CA 0.065 56.356 56.287 0.007 0.000 0.940 245 K CB 0.658 33.156 32.500 -0.004 0.000 1.019 245 K HN 0.410 nan 8.250 nan 0.000 0.475 246 I N 2.386 122.996 120.570 0.067 0.000 2.382 246 I HA 0.123 4.297 4.170 0.006 0.000 0.286 246 I C -0.452 175.729 176.117 0.106 0.000 1.002 246 I CA -0.730 60.627 61.300 0.095 0.000 1.135 246 I CB 1.518 39.571 38.000 0.088 0.000 1.288 246 I HN 0.537 nan 8.210 nan 0.000 0.448 247 D N 5.902 126.389 120.400 0.145 0.000 2.428 247 D HA 0.304 4.947 4.640 0.006 0.000 0.221 247 D C 0.929 177.320 176.300 0.152 0.000 1.123 247 D CA -0.114 53.970 54.000 0.140 0.000 0.869 247 D CB 1.825 42.730 40.800 0.175 0.000 1.032 247 D HN 0.690 nan 8.370 nan 0.000 0.506 248 A N 4.544 127.437 122.820 0.122 0.000 1.892 248 A HA -0.268 4.056 4.320 0.006 0.000 0.218 248 A C 1.854 179.515 177.584 0.128 0.000 1.188 248 A CA 2.011 54.125 52.037 0.129 0.000 0.631 248 A CB -0.441 18.616 19.000 0.095 0.000 0.822 248 A HN 0.746 nan 8.150 nan 0.000 0.447 249 E N -0.007 120.252 120.200 0.098 0.000 2.106 249 E HA 0.024 4.377 4.350 0.006 0.000 0.192 249 E C 2.027 178.662 176.600 0.059 0.000 0.984 249 E CA 1.055 57.495 56.400 0.067 0.000 0.806 249 E CB -0.515 29.214 29.700 0.049 0.000 0.750 249 E HN 0.496 nan 8.360 nan 0.000 0.458 250 A N 1.959 124.864 122.820 0.143 0.000 1.902 250 A HA -0.139 4.184 4.320 0.006 0.000 0.217 250 A C 2.558 180.301 177.584 0.265 0.000 1.181 250 A CA 1.680 53.862 52.037 0.241 0.000 0.623 250 A CB -0.970 18.274 19.000 0.406 0.000 0.818 250 A HN 0.292 nan 8.150 nan 0.000 0.443 251 V N -0.196 119.882 119.914 0.274 0.000 2.427 251 V HA -0.213 3.910 4.120 0.006 0.000 0.248 251 V C 2.041 178.262 176.094 0.211 0.000 1.051 251 V CA 2.511 64.984 62.300 0.289 0.000 1.048 251 V CB -0.641 31.311 31.823 0.214 0.000 0.666 251 V HN 0.556 nan 8.190 nan 0.000 0.456 252 K N 0.793 121.285 120.400 0.154 0.000 2.097 252 K HA -0.039 4.285 4.320 0.006 0.000 0.206 252 K C 2.390 178.981 176.600 -0.017 0.000 1.049 252 K CA 1.485 57.842 56.287 0.117 0.000 0.933 252 K CB -0.565 31.988 32.500 0.089 0.000 0.717 252 K HN 0.618 nan 8.250 nan 0.000 0.442 253 A N 0.627 123.324 122.820 -0.205 0.000 1.972 253 A HA -0.163 4.160 4.320 0.006 0.000 0.219 253 A C 1.853 179.149 177.584 -0.481 0.000 1.169 253 A CA 1.193 52.885 52.037 -0.574 0.000 0.635 253 A CB -0.552 17.619 19.000 -1.382 0.000 0.810 253 A HN 0.247 nan 8.150 nan 0.000 0.446 254 Y N -0.411 119.774 120.300 -0.191 0.000 2.184 254 Y HA -0.121 4.433 4.550 0.006 0.000 0.290 254 Y C 2.619 178.599 175.900 0.133 0.000 1.129 254 Y CA 1.550 59.623 58.100 -0.046 0.000 1.144 254 Y CB -0.388 38.045 38.460 -0.044 0.000 0.995 254 Y HN 0.088 nan 8.280 nan 0.000 0.513 255 V N -0.344 119.749 119.914 0.297 0.000 2.407 255 V HA -0.319 3.805 4.120 0.006 0.000 0.248 255 V C 2.379 178.560 176.094 0.145 0.000 1.055 255 V CA 1.745 64.171 62.300 0.210 0.000 1.049 255 V CB -1.364 30.515 31.823 0.094 0.000 0.662 255 V HN 0.447 nan 8.190 nan 0.000 0.455 256 A N -0.625 122.236 122.820 0.069 0.000 2.119 256 A HA 0.295 4.619 4.320 0.006 0.000 0.217 256 A C 2.090 179.690 177.584 0.027 0.000 1.153 256 A CA 1.318 53.370 52.037 0.025 0.000 0.692 256 A CB -0.524 18.454 19.000 -0.037 0.000 0.799 256 A HN 1.271 nan 8.150 nan 0.000 0.458 257 G N -1.029 107.798 108.800 0.044 0.000 2.157 257 G HA2 -0.278 3.685 3.960 0.006 0.000 0.239 257 G HA3 -0.278 3.685 3.960 0.006 0.000 0.239 257 G C 0.709 175.608 174.900 -0.002 0.000 0.982 257 G CA 0.758 45.890 45.100 0.054 0.000 0.650 257 G HN 0.557 nan 8.290 nan 0.000 0.527 258 E N -1.061 119.083 120.200 -0.095 0.000 2.112 258 E HA 0.103 4.456 4.350 0.006 0.000 0.190 258 E C 0.165 176.814 176.600 0.082 0.000 0.979 258 E CA 0.335 56.682 56.400 -0.088 0.000 0.814 258 E CB 0.010 29.552 29.700 -0.264 0.000 0.762 258 E HN 0.324 nan 8.360 nan 0.000 0.460 259 F N 1.476 121.241 119.950 -0.309 0.000 2.421 259 F HA 0.385 4.916 4.527 0.007 0.000 0.337 259 F C 0.475 176.067 175.800 -0.346 0.000 1.105 259 F CA -1.123 56.570 58.000 -0.512 0.000 1.049 259 F CB 1.110 39.353 39.000 -1.261 0.000 1.139 259 F HN -0.311 nan 8.300 nan 0.000 0.479 260 K N 4.130 124.524 120.400 -0.010 0.000 2.276 260 K HA 0.288 4.612 4.320 0.006 0.000 0.283 260 K C -2.424 174.225 176.600 0.083 0.000 1.044 260 K CA -1.533 54.773 56.287 0.031 0.000 0.944 260 K CB 0.713 33.232 32.500 0.030 0.000 1.012 260 K HN 0.205 nan 8.250 nan 0.000 0.472 261 P HA -0.034 nan 4.420 nan 0.000 0.267 261 P C -0.544 176.742 177.300 -0.024 0.000 1.205 261 P CA 0.421 63.406 63.100 -0.191 0.000 0.765 261 P CB 0.257 31.808 31.700 -0.247 0.000 0.828 262 N N 3.210 121.879 118.700 -0.051 0.000 2.725 262 N HA -0.272 4.472 4.740 0.006 0.000 0.249 262 N C 0.315 175.851 175.510 0.043 0.000 1.103 262 N CA 0.542 53.604 53.050 0.020 0.000 0.707 262 N CB -1.230 37.331 38.487 0.123 0.000 1.043 262 N HN 0.595 nan 8.380 nan 0.000 0.553 263 A N -1.650 121.197 122.820 0.046 0.000 2.816 263 A HA -0.063 4.261 4.320 0.006 0.000 0.270 263 A C 1.732 179.324 177.584 0.014 0.000 1.413 263 A CA 1.890 53.938 52.037 0.018 0.000 0.866 263 A CB -2.091 16.907 19.000 -0.003 0.000 1.032 263 A HN 2.025 nan 8.150 nan 0.000 0.642 264 G N -3.178 105.647 108.800 0.042 0.000 2.132 264 G HA2 0.148 4.111 3.960 0.006 0.000 0.234 264 G HA3 0.148 4.111 3.960 0.006 0.000 0.234 264 G C 1.286 176.206 174.900 0.035 0.000 0.989 264 G CA 1.144 46.276 45.100 0.053 0.000 0.676 264 G HN 2.276 nan 8.290 nan 0.000 0.522 265 A N -0.614 122.204 122.820 -0.004 0.000 2.125 265 A HA 0.188 4.512 4.320 0.006 0.000 0.219 265 A C 1.392 178.780 177.584 -0.326 0.000 1.156 265 A CA 2.008 53.940 52.037 -0.175 0.000 0.671 265 A CB -0.314 18.525 19.000 -0.267 0.000 0.794 265 A HN 0.804 nan 8.150 nan 0.000 0.459 266 H N -1.139 117.971 119.070 0.067 0.000 2.467 266 H HA 0.201 4.761 4.556 0.006 0.000 0.275 266 H C 1.644 177.115 175.328 0.239 0.000 1.131 266 H CA 0.381 56.526 56.048 0.161 0.000 0.989 266 H CB 0.287 30.081 29.762 0.053 0.000 1.696 266 H HN 0.496 nan 8.280 nan 0.000 0.574 267 S N -0.957 114.866 115.700 0.205 0.000 2.507 267 S HA -0.072 4.402 4.470 0.006 0.000 0.235 267 S C 2.205 176.892 174.600 0.145 0.000 0.988 267 S CA 0.725 59.024 58.200 0.166 0.000 0.944 267 S CB -0.206 63.053 63.200 0.099 0.000 0.762 267 S HN 0.502 nan 8.310 nan 0.000 0.526 268 G N 0.934 109.824 108.800 0.150 0.000 2.744 268 G HA2 0.145 4.108 3.960 0.006 0.000 0.211 268 G HA3 0.145 4.108 3.960 0.006 0.000 0.211 268 G C 0.463 175.412 174.900 0.082 0.000 1.143 268 G CA -0.361 44.802 45.100 0.105 0.000 0.788 268 G HN 0.525 nan 8.290 nan 0.000 0.534 269 R N -0.273 120.294 120.500 0.111 0.000 2.774 269 R HA 0.285 4.629 4.340 0.006 0.000 0.272 269 R C -1.989 174.251 176.300 -0.100 0.000 1.000 269 R CA -0.739 55.320 56.100 -0.068 0.000 0.906 269 R CB 1.466 31.619 30.300 -0.247 0.000 1.227 269 R HN -0.034 nan 8.270 nan 0.000 0.468 270 D N 2.005 122.278 120.400 -0.211 0.000 2.393 270 D HA 0.113 4.757 4.640 0.006 0.000 0.232 270 D C -0.308 175.858 176.300 -0.223 0.000 1.192 270 D CA -0.128 53.800 54.000 -0.120 0.000 0.882 270 D CB 0.233 40.981 40.800 -0.086 0.000 1.038 270 D HN 0.438 nan 8.370 nan 0.000 0.499 271 W N 3.384 124.712 121.300 0.047 0.000 3.316 271 W HA 0.342 5.006 4.660 0.007 0.000 0.327 271 W C 1.458 177.998 176.519 0.035 0.000 1.232 271 W CA 0.240 57.605 57.345 0.034 0.000 1.805 271 W CB 0.291 29.766 29.460 0.025 0.000 1.090 271 W HN 0.697 nan 8.180 nan 0.000 0.654 272 G N 1.070 109.983 108.800 0.188 0.000 2.660 272 G HA2 -0.268 3.696 3.960 0.006 0.000 0.215 272 G HA3 -0.268 3.696 3.960 0.006 0.000 0.215 272 G C -0.514 174.482 174.900 0.161 0.000 1.345 272 G CA -0.924 44.258 45.100 0.137 0.000 0.877 272 G HN -0.012 nan 8.290 nan 0.000 0.549 273 K N -0.795 119.681 120.400 0.126 0.000 2.154 273 K HA 0.562 4.886 4.320 0.006 0.000 0.264 273 K C 0.454 177.158 176.600 0.173 0.000 1.008 273 K CA -0.417 55.955 56.287 0.141 0.000 0.937 273 K CB 0.535 33.093 32.500 0.097 0.000 1.002 273 K HN 0.528 nan 8.250 nan 0.000 0.469 274 F N 2.498 122.474 119.950 0.044 0.000 2.602 274 F HA -0.052 4.479 4.527 0.006 0.000 0.385 274 F C 0.283 176.070 175.800 -0.022 0.000 1.063 274 F CA 0.260 58.269 58.000 0.014 0.000 1.233 274 F CB 0.468 39.488 39.000 0.033 0.000 1.067 274 F HN 0.404 nan 8.300 nan 0.000 0.564 275 D N 7.808 127.842 120.400 -0.609 0.000 2.458 275 D HA 0.066 4.710 4.640 0.006 0.000 0.258 275 D C 1.042 176.763 176.300 -0.965 0.000 1.134 275 D CA -0.242 53.395 54.000 -0.605 0.000 0.915 275 D CB 0.554 41.196 40.800 -0.264 0.000 1.028 275 D HN 0.766 nan 8.370 nan 0.000 0.508 276 I N 2.415 122.183 120.570 -1.336 0.000 2.248 276 I HA -0.287 3.887 4.170 0.006 0.000 0.248 276 I C 1.817 177.583 176.117 -0.586 0.000 1.107 276 I CA 1.476 62.110 61.300 -1.110 0.000 1.373 276 I CB 0.385 37.748 38.000 -1.061 0.000 1.055 276 I HN 0.367 nan 8.210 nan 0.000 0.418 277 E N 0.690 120.618 120.200 -0.453 0.000 2.046 277 E HA -0.174 4.180 4.350 0.006 0.000 0.190 277 E C 2.024 178.542 176.600 -0.136 0.000 0.982 277 E CA 1.477 57.763 56.400 -0.191 0.000 0.800 277 E CB -0.159 29.510 29.700 -0.052 0.000 0.756 277 E HN 0.561 nan 8.360 nan 0.000 0.449 278 A N 0.315 123.037 122.820 -0.163 0.000 1.930 278 A HA -0.065 4.258 4.320 0.006 0.000 0.215 278 A C 1.896 179.425 177.584 -0.092 0.000 1.176 278 A CA 1.259 53.234 52.037 -0.103 0.000 0.632 278 A CB -0.290 18.659 19.000 -0.085 0.000 0.819 278 A HN 0.276 nan 8.150 nan 0.000 0.445 279 E N -0.933 119.183 120.200 -0.140 0.000 2.170 279 E HA 0.007 4.360 4.350 0.006 0.000 0.191 279 E C 1.813 178.463 176.600 0.083 0.000 0.981 279 E CA 1.144 57.520 56.400 -0.041 0.000 0.830 279 E CB 0.210 29.904 29.700 -0.012 0.000 0.775 279 E HN 0.503 nan 8.360 nan 0.000 0.470 280 V N -1.534 118.382 119.914 0.003 0.000 3.054 280 V HA -0.005 4.119 4.120 0.006 0.000 0.227 280 V C 1.904 178.030 176.094 0.053 0.000 1.252 280 V CA 0.203 62.547 62.300 0.073 0.000 1.279 280 V CB -0.026 31.782 31.823 -0.024 0.000 1.118 280 V HN 0.017 nan 8.190 nan 0.000 0.504 281 V N 2.029 121.935 119.914 -0.013 0.000 2.252 281 V HA -0.257 3.867 4.120 0.006 0.000 0.249 281 V C 2.575 178.679 176.094 0.017 0.000 1.056 281 V CA 3.055 65.365 62.300 0.018 0.000 1.022 281 V CB -1.258 30.586 31.823 0.034 0.000 0.641 281 V HN 0.736 nan 8.190 nan 0.000 0.445 282 N N -0.630 118.068 118.700 -0.004 0.000 2.494 282 N HA -0.070 4.674 4.740 0.006 0.000 0.182 282 N C 1.667 177.160 175.510 -0.028 0.000 1.076 282 N CA 0.500 53.543 53.050 -0.012 0.000 0.908 282 N CB 0.020 38.494 38.487 -0.020 0.000 0.967 282 N HN 0.204 nan 8.380 nan 0.000 0.449 283 R N -0.552 119.933 120.500 -0.025 0.000 2.290 283 R HA 0.147 4.491 4.340 0.006 0.000 0.197 283 R C 0.107 176.343 176.300 -0.107 0.000 0.913 283 R CA -0.114 55.923 56.100 -0.105 0.000 1.040 283 R CB -1.398 28.791 30.300 -0.186 0.000 0.992 283 R HN 0.180 nan 8.270 nan 0.000 0.500 284 C N 4.747 124.044 119.300 -0.004 0.000 2.592 284 C HA 0.093 4.556 4.460 0.006 0.000 0.408 284 C C -0.569 174.407 174.990 -0.023 0.000 1.436 284 C CA -1.478 57.549 59.018 0.014 0.000 1.595 284 C CB 0.538 28.304 27.740 0.043 0.000 2.487 284 C HN 0.294 nan 8.230 nan 0.000 0.610 285 P HA -0.075 nan 4.420 nan 0.000 0.218 285 P C 1.368 178.652 177.300 -0.027 0.000 1.149 285 P CA 1.461 64.536 63.100 -0.042 0.000 0.817 285 P CB 0.054 31.726 31.700 -0.047 0.000 0.785 286 S N -0.783 114.909 115.700 -0.014 0.000 2.527 286 S HA 0.041 4.515 4.470 0.006 0.000 0.222 286 S C 0.576 175.174 174.600 -0.003 0.000 0.985 286 S CA 0.167 58.361 58.200 -0.010 0.000 0.921 286 S CB -0.553 62.644 63.200 -0.005 0.000 0.772 286 S HN 0.042 nan 8.310 nan 0.000 0.529 287 K N 0.533 120.934 120.400 0.001 0.000 3.148 287 K HA -0.169 4.155 4.320 0.006 0.000 0.267 287 K C 0.644 177.254 176.600 0.016 0.000 0.996 287 K CA 0.854 57.146 56.287 0.008 0.000 0.737 287 K CB -2.988 29.512 32.500 0.001 0.000 1.308 287 K HN 0.703 nan 8.250 nan 0.000 0.470 288 C N -2.203 117.112 119.300 0.024 0.000 2.974 288 C HA 0.428 4.891 4.460 0.006 0.000 0.282 288 C C 0.944 175.960 174.990 0.044 0.000 1.292 288 C CA -0.892 58.143 59.018 0.029 0.000 1.710 288 C CB -0.380 27.377 27.740 0.028 0.000 2.036 288 C HN 0.375 nan 8.230 nan 0.000 0.629 289 M N 1.316 120.946 119.600 0.051 0.000 2.528 289 M HA 0.497 4.981 4.480 0.006 0.000 0.318 289 M C -0.472 175.876 176.300 0.081 0.000 1.195 289 M CA 0.003 55.345 55.300 0.070 0.000 1.000 289 M CB 1.598 34.242 32.600 0.073 0.000 1.615 289 M HN 0.062 nan 8.290 nan 0.000 0.469 290 K N 1.011 121.478 120.400 0.111 0.000 2.501 290 K HA 0.390 4.714 4.320 0.006 0.000 0.252 290 K C -2.138 174.598 176.600 0.227 0.000 0.934 290 K CA -0.599 55.762 56.287 0.124 0.000 0.797 290 K CB 2.631 35.172 32.500 0.068 0.000 1.270 290 K HN 0.773 nan 8.250 nan 0.000 0.431 291 W N 5.780 127.077 121.300 -0.005 0.000 2.463 291 W HA 0.131 4.795 4.660 0.006 0.000 0.316 291 W C -0.473 176.040 176.519 -0.009 0.000 1.004 291 W CA -0.584 56.756 57.345 -0.007 0.000 1.309 291 W CB 1.147 30.595 29.460 -0.020 0.000 1.288 291 W HN 0.748 nan 8.180 nan 0.000 0.423 292 D N 2.687 122.748 120.400 -0.566 0.000 2.325 292 D HA 0.196 4.840 4.640 0.006 0.000 0.225 292 D C 1.524 177.432 176.300 -0.653 0.000 1.096 292 D CA 0.558 54.271 54.000 -0.479 0.000 0.844 292 D CB 0.217 40.836 40.800 -0.303 0.000 0.925 292 D HN 0.690 nan 8.370 nan 0.000 0.513 293 G N -0.281 107.772 108.800 -1.244 0.000 2.232 293 G HA2 -0.326 3.638 3.960 0.006 0.000 0.226 293 G HA3 -0.326 3.638 3.960 0.006 0.000 0.226 293 G C 1.025 175.495 174.900 -0.716 0.000 0.996 293 G CA 0.722 45.387 45.100 -0.724 0.000 0.626 293 G HN 0.857 nan 8.290 nan 0.000 0.509 294 S N -1.056 114.015 115.700 -1.049 0.000 2.784 294 S HA 0.405 4.878 4.470 0.006 0.000 0.266 294 S C 0.397 174.639 174.600 -0.597 0.000 1.079 294 S CA 1.193 59.045 58.200 -0.579 0.000 0.989 294 S CB 0.523 63.564 63.200 -0.265 0.000 0.926 294 S HN 1.234 nan 8.310 nan 0.000 0.497 295 K N 0.670 120.612 120.400 -0.763 0.000 2.422 295 K HA 0.686 5.010 4.320 0.006 0.000 0.251 295 K C -1.765 174.824 176.600 -0.019 0.000 0.933 295 K CA -0.979 55.178 56.287 -0.217 0.000 0.798 295 K CB 1.928 34.369 32.500 -0.098 0.000 1.238 295 K HN 0.212 nan 8.250 nan 0.000 0.428 296 L N 3.059 124.531 121.223 0.415 0.000 2.307 296 L HA 0.506 4.850 4.340 0.006 0.000 0.284 296 L C -1.020 175.977 176.870 0.211 0.000 1.023 296 L CA 0.203 55.319 54.840 0.459 0.000 0.810 296 L CB 1.693 44.028 42.059 0.461 0.000 1.231 296 L HN 0.894 nan 8.230 nan 0.000 0.423 297 S N 4.639 120.432 115.700 0.155 0.000 2.600 297 S HA 0.823 5.297 4.470 0.006 0.000 0.300 297 S C -0.601 174.052 174.600 0.089 0.000 1.087 297 S CA -0.798 57.460 58.200 0.097 0.000 0.965 297 S CB 1.631 64.868 63.200 0.061 0.000 1.089 297 S HN 0.520 nan 8.310 nan 0.000 0.496 298 I N 1.339 121.953 120.570 0.073 0.000 2.499 298 I HA 0.285 4.459 4.170 0.006 0.000 0.288 298 I C -1.197 174.955 176.117 0.059 0.000 1.048 298 I CA -0.490 60.852 61.300 0.070 0.000 1.062 298 I CB 2.091 40.139 38.000 0.080 0.000 1.238 298 I HN 0.678 nan 8.210 nan 0.000 0.426 299 D N 5.063 125.493 120.400 0.050 0.000 2.508 299 D HA 0.110 4.753 4.640 0.006 0.000 0.224 299 D C 0.872 177.198 176.300 0.043 0.000 1.171 299 D CA 0.242 54.264 54.000 0.038 0.000 1.006 299 D CB 0.197 41.013 40.800 0.027 0.000 1.073 299 D HN 0.418 nan 8.370 nan 0.000 0.513 300 N N 1.800 120.533 118.700 0.055 0.000 2.192 300 N HA -0.176 4.568 4.740 0.006 0.000 0.188 300 N C 1.351 176.884 175.510 0.037 0.000 1.013 300 N CA 1.043 54.136 53.050 0.071 0.000 0.863 300 N CB 0.134 38.681 38.487 0.100 0.000 0.990 300 N HN 0.338 nan 8.380 nan 0.000 0.430 301 K N 0.195 120.605 120.400 0.017 0.000 2.360 301 K HA -0.050 4.274 4.320 0.006 0.000 0.201 301 K C 0.567 177.158 176.600 -0.015 0.000 1.046 301 K CA 0.801 57.084 56.287 -0.007 0.000 0.945 301 K CB 0.213 32.707 32.500 -0.009 0.000 0.750 301 K HN 0.261 nan 8.250 nan 0.000 0.464 302 E N -0.369 119.829 120.200 -0.004 0.000 2.498 302 E HA 0.001 4.355 4.350 0.006 0.000 0.203 302 E C -0.050 176.545 176.600 -0.008 0.000 1.013 302 E CA -0.055 56.339 56.400 -0.010 0.000 0.927 302 E CB 0.035 29.733 29.700 -0.004 0.000 1.012 302 E HN 0.136 nan 8.360 nan 0.000 0.482 303 C N 1.961 121.263 119.300 0.003 0.000 2.585 303 C HA 0.200 4.664 4.460 0.006 0.000 0.406 303 C C 1.845 176.811 174.990 -0.041 0.000 1.312 303 C CA -0.393 58.633 59.018 0.012 0.000 1.924 303 C CB -0.202 27.580 27.740 0.070 0.000 2.578 303 C HN 0.239 nan 8.230 nan 0.000 0.580 304 V N 3.254 123.140 119.914 -0.047 0.000 3.514 304 V HA 0.382 4.506 4.120 0.006 0.000 0.301 304 V C 0.995 177.008 176.094 -0.136 0.000 1.346 304 V CA 0.118 62.363 62.300 -0.091 0.000 1.156 304 V CB -1.433 30.349 31.823 -0.069 0.000 1.029 304 V HN 1.050 nan 8.190 nan 0.000 0.428 305 R N -0.408 120.017 120.500 -0.126 0.000 3.416 305 R HA -0.223 4.120 4.340 0.006 0.000 0.263 305 R C 1.335 177.592 176.300 -0.073 0.000 1.053 305 R CA 0.731 56.716 56.100 -0.191 0.000 0.705 305 R CB -2.655 27.186 30.300 -0.766 0.000 1.124 305 R HN 0.946 nan 8.270 nan 0.000 0.444 306 C N -1.913 117.387 119.300 0.001 0.000 2.437 306 C HA 0.091 4.555 4.460 0.006 0.000 0.283 306 C C 1.643 176.657 174.990 0.041 0.000 1.424 306 C CA 0.442 59.465 59.018 0.009 0.000 1.782 306 C CB 0.041 27.786 27.740 0.009 0.000 1.833 306 C HN 0.750 nan 8.230 nan 0.000 0.532 307 M N -0.785 118.865 119.600 0.084 0.000 3.007 307 M HA -0.210 4.274 4.480 0.006 0.000 0.210 307 M C 1.078 177.349 176.300 -0.048 0.000 0.585 307 M CA 1.753 57.057 55.300 0.007 0.000 0.804 307 M CB -2.823 29.733 32.600 -0.073 0.000 2.870 307 M HN 0.827 nan 8.290 nan 0.000 0.297 308 H N 0.633 119.664 119.070 -0.064 0.000 2.289 308 H HA -0.194 4.365 4.556 0.006 0.000 0.296 308 H C 2.076 177.349 175.328 -0.091 0.000 1.091 308 H CA 3.111 59.115 56.048 -0.074 0.000 1.274 308 H CB 0.202 29.933 29.762 -0.053 0.000 1.364 308 H HN 0.812 nan 8.280 nan 0.000 0.490 309 C N 0.152 119.355 119.300 -0.163 0.000 2.429 309 C HA -0.056 4.408 4.460 0.006 0.000 0.277 309 C C 2.852 177.677 174.990 -0.276 0.000 1.262 309 C CA 0.653 59.533 59.018 -0.229 0.000 1.733 309 C CB -1.445 26.250 27.740 -0.075 0.000 2.010 309 C HN 0.499 nan 8.230 nan 0.000 0.483 310 I N 2.280 122.703 120.570 -0.245 0.000 2.226 310 I HA -0.166 4.008 4.170 0.006 0.000 0.245 310 I C 2.417 178.322 176.117 -0.354 0.000 1.100 310 I CA 1.672 62.781 61.300 -0.318 0.000 1.374 310 I CB -0.584 37.179 38.000 -0.395 0.000 1.057 310 I HN 0.376 nan 8.210 nan 0.000 0.413 311 N N 0.198 118.671 118.700 -0.377 0.000 2.223 311 N HA -0.125 4.619 4.740 0.006 0.000 0.185 311 N C 1.802 177.209 175.510 -0.171 0.000 1.016 311 N CA 1.714 54.621 53.050 -0.238 0.000 0.863 311 N CB -0.520 37.864 38.487 -0.171 0.000 0.983 311 N HN 0.353 nan 8.380 nan 0.000 0.429 312 T N 0.321 114.684 114.554 -0.319 0.000 2.942 312 T HA 0.148 4.502 4.350 0.006 0.000 0.265 312 T C 1.049 175.484 174.700 -0.441 0.000 1.062 312 T CA 0.786 62.676 62.100 -0.349 0.000 1.139 312 T CB 0.188 68.778 68.868 -0.462 0.000 0.883 312 T HN 0.166 nan 8.240 nan 0.000 0.468 313 M N 1.315 120.622 119.600 -0.489 0.000 2.952 313 M HA 0.247 4.730 4.480 0.006 0.000 0.259 313 M C -2.169 173.963 176.300 -0.280 0.000 1.306 313 M CA -1.701 53.125 55.300 -0.790 0.000 0.626 313 M CB 1.874 33.868 32.600 -1.009 0.000 1.423 313 M HN -0.110 nan 8.290 nan 0.000 0.459 314 P HA -0.110 nan 4.420 nan 0.000 0.222 314 P C 1.116 178.368 177.300 -0.079 0.000 1.147 314 P CA 1.248 64.340 63.100 -0.014 0.000 0.790 314 P CB 0.110 31.884 31.700 0.122 0.000 0.780 315 R N -0.767 119.823 120.500 0.150 0.000 2.173 315 R HA 0.174 4.518 4.340 0.006 0.000 0.208 315 R C 2.161 178.680 176.300 0.365 0.000 1.035 315 R CA 1.046 57.256 56.100 0.183 0.000 1.004 315 R CB -0.184 30.085 30.300 -0.051 0.000 0.917 315 R HN 0.128 nan 8.270 nan 0.000 0.462 316 A N 0.241 123.303 122.820 0.405 0.000 1.973 316 A HA 0.232 4.556 4.320 0.006 0.000 0.210 316 A C 0.714 178.423 177.584 0.208 0.000 1.200 316 A CA 0.221 52.460 52.037 0.338 0.000 0.707 316 A CB 0.377 19.586 19.000 0.349 0.000 0.862 316 A HN 0.066 nan 8.150 nan 0.000 0.461 317 L N 1.138 122.372 121.223 0.018 0.000 2.322 317 L HA 0.489 4.832 4.340 0.006 0.000 0.281 317 L C -0.651 176.077 176.870 -0.236 0.000 1.014 317 L CA -0.623 54.194 54.840 -0.038 0.000 0.815 317 L CB 1.420 43.416 42.059 -0.105 0.000 1.247 317 L HN 0.319 nan 8.230 nan 0.000 0.421 318 H N 2.805 121.814 119.070 -0.101 0.000 2.797 318 H HA 0.485 5.044 4.556 0.006 0.000 0.372 318 H C -0.266 174.842 175.328 -0.367 0.000 1.168 318 H CA -0.871 55.088 56.048 -0.148 0.000 1.163 318 H CB 2.921 32.634 29.762 -0.082 0.000 1.778 318 H HN 0.581 nan 8.280 nan 0.000 0.551 319 I N -0.370 119.980 120.570 -0.365 0.000 3.112 319 I HA 0.264 4.438 4.170 0.006 0.000 0.284 319 I C 0.982 176.698 176.117 -0.668 0.000 1.227 319 I CA -0.180 60.564 61.300 -0.928 0.000 1.369 319 I CB 0.256 37.930 38.000 -0.543 0.000 1.376 319 I HN 0.531 nan 8.210 nan 0.000 0.608 320 G N 2.171 110.392 108.800 -0.965 0.000 2.683 320 G HA2 0.071 4.035 3.960 0.006 0.000 0.260 320 G HA3 0.071 4.035 3.960 0.006 0.000 0.260 320 G C 0.184 175.074 174.900 -0.016 0.000 1.238 320 G CA -0.238 44.688 45.100 -0.290 0.000 0.934 320 G HN 0.872 nan 8.290 nan 0.000 0.534 321 D N -0.778 119.658 120.400 0.060 0.000 2.355 321 D HA 0.019 4.663 4.640 0.006 0.000 0.206 321 D C 0.578 176.961 176.300 0.139 0.000 1.010 321 D CA 0.494 54.542 54.000 0.081 0.000 0.875 321 D CB 0.477 41.306 40.800 0.048 0.000 0.966 321 D HN 0.451 nan 8.370 nan 0.000 0.512 322 E N 1.819 122.127 120.200 0.180 0.000 1.924 322 E HA 0.212 4.565 4.350 0.006 0.000 0.261 322 E C -0.164 176.653 176.600 0.362 0.000 1.088 322 E CA -0.099 56.421 56.400 0.200 0.000 0.909 322 E CB 0.721 30.477 29.700 0.093 0.000 1.112 322 E HN 0.045 nan 8.360 nan 0.000 0.425 323 R N 0.615 121.342 120.500 0.379 0.000 2.573 323 R HA 0.709 5.053 4.340 0.006 0.000 0.272 323 R C 0.463 176.988 176.300 0.375 0.000 1.009 323 R CA -0.433 55.927 56.100 0.434 0.000 1.059 323 R CB 1.695 32.185 30.300 0.317 0.000 1.112 323 R HN 0.482 nan 8.270 nan 0.000 0.517 324 G N -0.633 108.237 108.800 0.117 0.000 2.512 324 G HA2 0.578 4.542 3.960 0.006 0.000 0.186 324 G HA3 0.578 4.542 3.960 0.006 0.000 0.186 324 G C -1.839 172.805 174.900 -0.426 0.000 1.189 324 G CA 0.071 44.897 45.100 -0.458 0.000 0.994 324 G HN 0.750 nan 8.290 nan 0.000 0.506 325 A N -1.296 121.108 122.820 -0.692 0.000 2.601 325 A HA 0.835 5.159 4.320 0.006 0.000 0.291 325 A C -0.687 176.678 177.584 -0.365 0.000 1.075 325 A CA 0.158 51.946 52.037 -0.415 0.000 0.671 325 A CB 1.045 19.724 19.000 -0.535 0.000 1.277 325 A HN 1.429 nan 8.150 nan 0.000 0.417 326 S N -0.149 115.421 115.700 -0.216 0.000 2.608 326 S HA 0.731 5.205 4.470 0.006 0.000 0.291 326 S C -0.506 173.957 174.600 -0.228 0.000 1.146 326 S CA -0.333 57.762 58.200 -0.175 0.000 1.043 326 S CB 0.936 64.068 63.200 -0.113 0.000 1.037 326 S HN 0.488 nan 8.310 nan 0.000 0.520 327 I N 2.801 123.227 120.570 -0.239 0.000 2.389 327 I HA 0.383 4.557 4.170 0.006 0.000 0.288 327 I C -1.374 174.556 176.117 -0.313 0.000 0.999 327 I CA -0.587 60.477 61.300 -0.393 0.000 1.129 327 I CB 1.179 38.915 38.000 -0.440 0.000 1.288 327 I HN 0.297 nan 8.210 nan 0.000 0.444 328 L N 6.395 127.401 121.223 -0.362 0.000 2.362 328 L HA 0.634 4.978 4.340 0.006 0.000 0.271 328 L C -0.812 175.903 176.870 -0.259 0.000 1.002 328 L CA -0.238 54.473 54.840 -0.216 0.000 0.818 328 L CB 1.958 43.927 42.059 -0.150 0.000 1.298 328 L HN 0.557 nan 8.230 nan 0.000 0.420 329 C N 0.835 120.057 119.300 -0.131 0.000 2.634 329 C HA 0.826 5.290 4.460 0.006 0.000 0.313 329 C C 0.998 175.948 174.990 -0.066 0.000 1.198 329 C CA -0.071 58.882 59.018 -0.108 0.000 1.605 329 C CB 1.155 28.863 27.740 -0.052 0.000 2.196 329 C HN 1.080 nan 8.230 nan 0.000 0.486 330 G N 0.966 109.696 108.800 -0.117 0.000 2.159 330 G HA2 0.111 4.075 3.960 0.006 0.000 0.227 330 G HA3 0.111 4.075 3.960 0.006 0.000 0.227 330 G C 0.192 175.029 174.900 -0.105 0.000 0.986 330 G CA 0.288 45.324 45.100 -0.107 0.000 0.651 330 G HN 1.530 nan 8.290 nan 0.000 0.523 331 A N 0.135 122.881 122.820 -0.123 0.000 2.520 331 A HA 0.639 4.962 4.320 0.006 0.000 0.235 331 A C 0.616 178.131 177.584 -0.115 0.000 1.065 331 A CA 1.493 53.469 52.037 -0.102 0.000 0.764 331 A CB 0.231 19.169 19.000 -0.104 0.000 1.002 331 A HN 1.840 nan 8.150 nan 0.000 0.502 332 K N -0.084 120.269 120.400 -0.077 0.000 2.660 332 K HA 0.639 4.963 4.320 0.006 0.000 0.285 332 K C -0.535 176.043 176.600 -0.036 0.000 0.997 332 K CA -0.354 55.892 56.287 -0.068 0.000 0.861 332 K CB 0.757 33.226 32.500 -0.051 0.000 1.469 332 K HN 1.145 nan 8.250 nan 0.000 0.395 333 A N 1.211 124.015 122.820 -0.028 0.000 2.310 333 A HA 0.417 4.741 4.320 0.006 0.000 0.260 333 A C -1.668 175.922 177.584 0.009 0.000 1.112 333 A CA -1.157 50.874 52.037 -0.011 0.000 0.804 333 A CB -0.651 18.344 19.000 -0.010 0.000 1.081 333 A HN 0.679 nan 8.150 nan 0.000 0.499 334 P HA -0.120 nan 4.420 nan 0.000 0.214 334 P C 0.384 177.704 177.300 0.033 0.000 1.169 334 P CA 0.854 63.965 63.100 0.018 0.000 0.908 334 P CB -0.181 31.527 31.700 0.014 0.000 0.791 335 I N 0.059 120.655 120.570 0.043 0.000 2.828 335 I HA -0.126 4.048 4.170 0.006 0.000 0.292 335 I C 1.724 177.890 176.117 0.082 0.000 1.206 335 I CA 0.605 61.940 61.300 0.058 0.000 1.420 335 I CB 0.044 38.086 38.000 0.070 0.000 1.368 335 I HN -0.038 nan 8.210 nan 0.000 0.556 336 L N 5.887 127.149 121.223 0.065 0.000 2.362 336 L HA 0.137 4.480 4.340 0.006 0.000 0.204 336 L C 1.522 178.411 176.870 0.032 0.000 1.060 336 L CA 1.289 56.153 54.840 0.039 0.000 0.827 336 L CB -0.151 41.923 42.059 0.024 0.000 1.027 336 L HN 0.507 nan 8.230 nan 0.000 0.474 337 D N 0.627 121.048 120.400 0.035 0.000 2.319 337 D HA 0.323 4.967 4.640 0.006 0.000 0.230 337 D C 0.677 176.993 176.300 0.026 0.000 1.094 337 D CA 0.940 54.958 54.000 0.029 0.000 0.856 337 D CB 0.161 40.981 40.800 0.033 0.000 0.915 337 D HN 0.358 nan 8.370 nan 0.000 0.517 338 G N 0.331 109.145 108.800 0.024 0.000 2.525 338 G HA2 0.207 4.171 3.960 0.006 0.000 0.685 338 G HA3 0.207 4.171 3.960 0.006 0.000 0.685 338 G C -0.487 174.422 174.900 0.014 0.000 1.285 338 G CA -0.608 44.502 45.100 0.017 0.000 0.849 338 G HN 0.288 nan 8.290 nan 0.000 0.653 339 A N 0.963 123.787 122.820 0.007 0.000 2.462 339 A HA 0.652 4.976 4.320 0.006 0.000 0.243 339 A C 0.577 178.158 177.584 -0.004 0.000 1.076 339 A CA 0.669 52.705 52.037 -0.001 0.000 0.773 339 A CB 0.450 19.447 19.000 -0.006 0.000 1.010 339 A HN 0.848 nan 8.150 nan 0.000 0.493 340 Q N 0.772 120.565 119.800 -0.012 0.000 2.397 340 Q HA 0.617 4.961 4.340 0.006 0.000 0.275 340 Q C -0.933 175.049 176.000 -0.030 0.000 1.090 340 Q CA -0.487 55.306 55.803 -0.015 0.000 0.809 340 Q CB 2.401 31.133 28.738 -0.010 0.000 1.362 340 Q HN 0.839 nan 8.270 nan 0.000 0.431 341 M N 0.096 119.678 119.600 -0.030 0.000 2.762 341 M HA 0.492 4.976 4.480 0.006 0.000 0.306 341 M C 0.409 176.683 176.300 -0.044 0.000 1.223 341 M CA -0.808 54.467 55.300 -0.042 0.000 0.896 341 M CB 1.516 34.093 32.600 -0.038 0.000 1.684 341 M HN 0.780 nan 8.290 nan 0.000 0.491 342 G N 0.991 109.754 108.800 -0.061 0.000 2.340 342 G HA2 0.248 4.212 3.960 0.006 0.000 0.245 342 G HA3 0.248 4.212 3.960 0.006 0.000 0.245 342 G C -0.691 174.189 174.900 -0.033 0.000 1.294 342 G CA -0.249 44.811 45.100 -0.067 0.000 0.896 342 G HN 0.603 nan 8.290 nan 0.000 0.522 343 S N 0.922 116.631 115.700 0.014 0.000 2.462 343 S HA 0.250 4.724 4.470 0.006 0.000 0.294 343 S C 0.100 174.766 174.600 0.109 0.000 1.144 343 S CA -0.599 57.642 58.200 0.067 0.000 1.088 343 S CB 1.533 64.829 63.200 0.160 0.000 1.009 343 S HN 0.617 nan 8.310 nan 0.000 0.484 344 L N 4.272 125.541 121.223 0.076 0.000 2.584 344 L HA 0.075 4.419 4.340 0.006 0.000 0.272 344 L C 0.540 177.586 176.870 0.294 0.000 1.195 344 L CA 0.542 55.440 54.840 0.096 0.000 0.920 344 L CB 0.201 42.281 42.059 0.036 0.000 1.173 344 L HN 0.757 nan 8.230 nan 0.000 0.489 345 L N 6.215 127.546 121.223 0.179 0.000 2.435 345 L HA 0.346 4.690 4.340 0.006 0.000 0.195 345 L C 0.178 177.181 176.870 0.223 0.000 1.072 345 L CA 1.021 55.982 54.840 0.202 0.000 0.833 345 L CB 0.440 42.485 42.059 -0.023 0.000 1.081 345 L HN 0.412 nan 8.230 nan 0.000 0.485 346 V N 0.321 120.268 119.914 0.056 0.000 2.350 346 V HA 0.474 4.598 4.120 0.006 0.000 0.285 346 V C -1.971 174.114 176.094 -0.015 0.000 1.014 346 V CA -1.629 60.690 62.300 0.032 0.000 0.831 346 V CB 1.386 33.209 31.823 -0.001 0.000 1.000 346 V HN 0.112 nan 8.190 nan 0.000 0.433 347 P HA -0.006 nan 4.420 nan 0.000 0.215 347 P C -0.261 177.084 177.300 0.075 0.000 1.153 347 P CA 1.423 64.519 63.100 -0.006 0.000 0.853 347 P CB 0.107 31.786 31.700 -0.034 0.000 0.788 348 F N -1.179 118.725 119.950 -0.077 0.000 2.607 348 F HA 0.537 5.069 4.527 0.009 0.000 0.322 348 F C -1.463 174.307 175.800 -0.049 0.000 1.176 348 F CA -1.049 56.910 58.000 -0.067 0.000 0.977 348 F CB 1.569 40.532 39.000 -0.062 0.000 1.242 348 F HN -0.392 nan 8.300 nan 0.000 0.465 349 V N 5.349 124.957 119.914 -0.510 0.000 2.925 349 V HA 0.872 4.996 4.120 0.006 0.000 0.311 349 V C -0.641 175.176 176.094 -0.463 0.000 1.104 349 V CA -0.458 61.660 62.300 -0.303 0.000 0.954 349 V CB 1.882 33.592 31.823 -0.188 0.000 1.022 349 V HN 1.080 nan 8.190 nan 0.000 0.427 350 A N 4.399 127.101 122.820 -0.196 0.000 2.498 350 A HA 0.669 4.992 4.320 0.006 0.000 0.239 350 A C 0.523 178.028 177.584 -0.132 0.000 1.068 350 A CA 0.474 52.434 52.037 -0.129 0.000 0.766 350 A CB 0.529 19.519 19.000 -0.017 0.000 1.003 350 A HN 2.063 nan 8.150 nan 0.000 0.497 351 A N 3.152 125.911 122.820 -0.101 0.000 3.253 351 A HA 0.520 4.844 4.320 0.006 0.000 0.290 351 A C -0.139 177.560 177.584 0.192 0.000 0.950 351 A CA -0.410 51.627 52.037 -0.000 0.000 0.986 351 A CB 0.170 18.942 19.000 -0.380 0.000 1.104 351 A HN 0.798 nan 8.150 nan 0.000 0.481 352 E N 0.535 120.718 120.200 -0.028 0.000 2.256 352 E HA 0.321 4.675 4.350 0.006 0.000 0.267 352 E C -0.665 175.375 176.600 -0.934 0.000 0.892 352 E CA -0.865 55.369 56.400 -0.276 0.000 0.775 352 E CB 2.021 31.638 29.700 -0.138 0.000 1.207 352 E HN 0.593 nan 8.360 nan 0.000 0.420 353 E N 3.052 122.505 120.200 -1.246 0.000 2.467 353 E HA -0.030 4.324 4.350 0.006 0.000 0.264 353 E C -1.661 174.604 176.600 -0.557 0.000 1.020 353 E CA -0.775 54.877 56.400 -1.247 0.000 0.945 353 E CB 0.486 29.845 29.700 -0.568 0.000 0.942 353 E HN 0.169 nan 8.360 nan 0.000 0.449 354 P HA 0.126 nan 4.420 nan 0.000 0.249 354 P C -0.840 176.400 177.300 -0.099 0.000 1.544 354 P CA -0.308 62.640 63.100 -0.254 0.000 0.932 354 P CB -0.433 31.221 31.700 -0.077 0.000 1.524 355 F N -0.656 119.281 119.950 -0.021 0.000 3.067 355 F HA -0.205 4.319 4.527 -0.005 0.000 0.279 355 F C 0.969 176.750 175.800 -0.032 0.000 0.945 355 F CA 0.507 58.490 58.000 -0.028 0.000 0.948 355 F CB -2.849 36.136 39.000 -0.023 0.000 0.898 355 F HN 0.058 nan 8.300 nan 0.000 0.746 356 D N 0.636 121.070 120.400 0.056 0.000 2.144 356 D HA -0.116 4.528 4.640 0.006 0.000 0.200 356 D C 1.939 178.260 176.300 0.035 0.000 0.978 356 D CA 1.690 55.712 54.000 0.036 0.000 0.833 356 D CB 0.011 40.813 40.800 0.003 0.000 0.961 356 D HN 0.537 nan 8.370 nan 0.000 0.470 357 E N 0.367 120.586 120.200 0.032 0.000 2.077 357 E HA -0.098 4.255 4.350 0.006 0.000 0.193 357 E C 2.242 178.858 176.600 0.028 0.000 0.989 357 E CA 0.517 56.929 56.400 0.020 0.000 0.800 357 E CB -0.129 29.576 29.700 0.007 0.000 0.746 357 E HN 0.347 nan 8.360 nan 0.000 0.452 358 I N 0.798 121.403 120.570 0.058 0.000 2.202 358 I HA -0.274 3.900 4.170 0.006 0.000 0.242 358 I C 2.030 178.142 176.117 -0.009 0.000 1.091 358 I CA 1.145 62.487 61.300 0.071 0.000 1.368 358 I CB -0.276 37.791 38.000 0.112 0.000 1.058 358 I HN 0.048 nan 8.210 nan 0.000 0.410 359 K N 0.791 121.191 120.400 -0.000 0.000 2.074 359 K HA -0.245 4.079 4.320 0.006 0.000 0.209 359 K C 1.991 178.550 176.600 -0.068 0.000 1.048 359 K CA 1.681 57.956 56.287 -0.021 0.000 0.926 359 K CB -0.230 32.303 32.500 0.055 0.000 0.713 359 K HN 0.339 nan 8.250 nan 0.000 0.444 360 E N 0.386 120.568 120.200 -0.030 0.000 2.118 360 E HA -0.171 4.183 4.350 0.006 0.000 0.195 360 E C 1.986 178.546 176.600 -0.066 0.000 0.992 360 E CA 1.224 57.605 56.400 -0.032 0.000 0.804 360 E CB 0.063 29.758 29.700 -0.007 0.000 0.741 360 E HN 0.062 nan 8.360 nan 0.000 0.458 361 V N 0.211 120.089 119.914 -0.060 0.000 2.307 361 V HA -0.232 3.892 4.120 0.006 0.000 0.245 361 V C 2.275 178.270 176.094 -0.165 0.000 1.045 361 V CA 1.260 63.540 62.300 -0.034 0.000 1.024 361 V CB -0.437 31.443 31.823 0.096 0.000 0.651 361 V HN 0.145 nan 8.190 nan 0.000 0.449 362 V N 0.239 119.891 119.914 -0.437 0.000 2.252 362 V HA -0.354 3.770 4.120 0.006 0.000 0.249 362 V C 2.473 178.042 176.094 -0.875 0.000 1.056 362 V CA 2.509 64.224 62.300 -0.974 0.000 1.022 362 V CB -0.737 30.279 31.823 -1.346 0.000 0.641 362 V HN 0.631 nan 8.190 nan 0.000 0.445 363 E N -0.504 119.377 120.200 -0.532 0.000 2.110 363 E HA -0.228 4.126 4.350 0.006 0.000 0.193 363 E C 2.291 178.851 176.600 -0.067 0.000 0.988 363 E CA 1.102 57.356 56.400 -0.243 0.000 0.804 363 E CB -0.159 29.506 29.700 -0.057 0.000 0.745 363 E HN 0.550 nan 8.360 nan 0.000 0.458 364 K N 0.352 120.712 120.400 -0.067 0.000 2.155 364 K HA -0.057 4.267 4.320 0.006 0.000 0.203 364 K C 2.057 178.707 176.600 0.083 0.000 1.052 364 K CA 0.723 57.018 56.287 0.012 0.000 0.948 364 K CB 0.048 32.540 32.500 -0.014 0.000 0.728 364 K HN 0.132 nan 8.250 nan 0.000 0.448 365 I N -0.499 120.091 120.570 0.034 0.000 2.233 365 I HA -0.249 3.925 4.170 0.006 0.000 0.243 365 I C 1.933 178.255 176.117 0.343 0.000 1.093 365 I CA 0.931 62.346 61.300 0.192 0.000 1.380 365 I CB -0.229 37.837 38.000 0.109 0.000 1.067 365 I HN 0.271 nan 8.210 nan 0.000 0.413 366 W N 1.585 122.868 121.300 -0.028 0.000 2.358 366 W HA -0.174 4.479 4.660 -0.011 0.000 0.303 366 W C 2.355 178.894 176.519 0.034 0.000 1.208 366 W CA 0.705 58.004 57.345 -0.076 0.000 1.274 366 W CB -1.270 28.048 29.460 -0.237 0.000 1.138 366 W HN 0.201 nan 8.180 nan 0.000 0.515 367 D N -1.306 119.271 120.400 0.296 0.000 2.133 367 D HA -0.213 4.431 4.640 0.006 0.000 0.195 367 D C 1.790 178.237 176.300 0.245 0.000 0.997 367 D CA 1.660 55.790 54.000 0.216 0.000 0.840 367 D CB -0.917 39.987 40.800 0.173 0.000 0.947 367 D HN 0.248 nan 8.370 nan 0.000 0.452 368 W N 0.289 121.653 121.300 0.107 0.000 2.452 368 W HA -0.115 4.546 4.660 0.002 0.000 0.313 368 W C 2.266 178.872 176.519 0.144 0.000 1.176 368 W CA 0.752 58.156 57.345 0.099 0.000 1.350 368 W CB -1.136 28.376 29.460 0.087 0.000 1.148 368 W HN 0.086 nan 8.180 nan 0.000 0.498 369 W N 1.164 122.312 121.300 -0.252 0.000 2.363 369 W HA -0.207 4.453 4.660 -0.000 0.000 0.296 369 W C 2.315 178.640 176.519 -0.324 0.000 1.212 369 W CA 2.778 59.814 57.345 -0.515 0.000 1.260 369 W CB -0.647 28.642 29.460 -0.286 0.000 1.131 369 W HN -0.117 nan 8.180 nan 0.000 0.530 370 M N 0.194 119.618 119.600 -0.294 0.000 2.213 370 M HA -0.192 4.291 4.480 0.006 0.000 0.263 370 M C 1.754 177.852 176.300 -0.336 0.000 1.062 370 M CA 1.549 56.584 55.300 -0.442 0.000 1.105 370 M CB -0.282 32.201 32.600 -0.195 0.000 1.385 370 M HN -0.097 nan 8.290 nan 0.000 0.417 371 E N -0.396 119.673 120.200 -0.219 0.000 2.201 371 E HA -0.029 4.325 4.350 0.006 0.000 0.193 371 E C 1.817 178.302 176.600 -0.192 0.000 0.957 371 E CA 0.825 57.132 56.400 -0.155 0.000 0.858 371 E CB 0.032 29.704 29.700 -0.047 0.000 0.816 371 E HN 0.409 nan 8.360 nan 0.000 0.475 372 E N 0.416 120.449 120.200 -0.278 0.000 2.364 372 E HA 0.113 4.467 4.350 0.006 0.000 0.196 372 E C 0.998 177.402 176.600 -0.328 0.000 0.990 372 E CA 0.153 56.387 56.400 -0.277 0.000 0.886 372 E CB -0.076 29.448 29.700 -0.294 0.000 0.866 372 E HN 0.048 nan 8.360 nan 0.000 0.493 373 G N 1.817 110.342 108.800 -0.459 0.000 2.432 373 G HA2 0.045 4.009 3.960 0.006 0.000 0.239 373 G HA3 0.045 4.009 3.960 0.006 0.000 0.239 373 G C 0.104 174.833 174.900 -0.285 0.000 1.291 373 G CA -0.232 44.638 45.100 -0.382 0.000 0.863 373 G HN -0.074 nan 8.290 nan 0.000 0.560 374 K N 0.565 120.871 120.400 -0.157 0.000 2.138 374 K HA 0.056 4.380 4.320 0.006 0.000 0.251 374 K C 0.483 176.991 176.600 -0.153 0.000 1.015 374 K CA -0.600 55.608 56.287 -0.133 0.000 0.917 374 K CB 0.551 33.002 32.500 -0.081 0.000 1.021 374 K HN 0.575 nan 8.250 nan 0.000 0.485 375 N N 1.482 120.095 118.700 -0.146 0.000 2.412 375 N HA -0.098 4.646 4.740 0.006 0.000 0.258 375 N C -0.583 174.806 175.510 -0.203 0.000 1.236 375 N CA 0.783 53.737 53.050 -0.159 0.000 0.882 375 N CB 0.209 38.619 38.487 -0.128 0.000 1.066 375 N HN 0.532 nan 8.380 nan 0.000 0.465 376 R N -0.209 120.120 120.500 -0.285 0.000 3.641 376 R HA -0.235 4.109 4.340 0.006 0.000 0.286 376 R C -0.842 175.135 176.300 -0.538 0.000 1.153 376 R CA 0.796 56.474 56.100 -0.703 0.000 0.775 376 R CB -1.749 28.156 30.300 -0.659 0.000 1.215 376 R HN 0.724 nan 8.270 nan 0.000 0.474 377 E N 1.364 121.513 120.200 -0.085 0.000 2.113 377 E HA 0.183 4.537 4.350 0.006 0.000 0.273 377 E C -0.141 176.756 176.600 0.494 0.000 0.924 377 E CA -0.812 55.673 56.400 0.141 0.000 0.764 377 E CB 0.736 30.491 29.700 0.092 0.000 1.104 377 E HN 0.011 nan 8.360 nan 0.000 0.406 378 R N 2.816 123.595 120.500 0.465 0.000 2.694 378 R HA 0.017 4.361 4.340 0.006 0.000 0.268 378 R C 1.226 177.593 176.300 0.111 0.000 1.061 378 R CA -0.186 56.112 56.100 0.330 0.000 1.133 378 R CB 0.310 30.704 30.300 0.156 0.000 1.020 378 R HN 0.644 nan 8.270 nan 0.000 0.475 379 L N 2.702 123.748 121.223 -0.296 0.000 2.043 379 L HA -0.143 4.201 4.340 0.006 0.000 0.212 379 L C 1.962 178.761 176.870 -0.119 0.000 1.075 379 L CA 2.580 57.147 54.840 -0.454 0.000 0.752 379 L CB -1.077 40.622 42.059 -0.600 0.000 0.891 379 L HN 0.870 nan 8.230 nan 0.000 0.432 380 G N -1.343 107.403 108.800 -0.090 0.000 2.442 380 G HA2 -0.276 3.688 3.960 0.006 0.000 0.219 380 G HA3 -0.276 3.688 3.960 0.006 0.000 0.219 380 G C 1.474 176.400 174.900 0.044 0.000 1.141 380 G CA 0.929 46.022 45.100 -0.012 0.000 0.763 380 G HN 0.572 nan 8.290 nan 0.000 0.554 381 E N -0.364 119.870 120.200 0.056 0.000 2.158 381 E HA -0.030 4.323 4.350 0.006 0.000 0.191 381 E C 2.729 179.382 176.600 0.088 0.000 0.982 381 E CA 1.068 57.513 56.400 0.076 0.000 0.823 381 E CB -0.000 29.750 29.700 0.084 0.000 0.766 381 E HN 0.332 nan 8.360 nan 0.000 0.468 382 T N 1.004 115.614 114.554 0.094 0.000 2.821 382 T HA -0.130 4.224 4.350 0.006 0.000 0.267 382 T C 1.855 176.661 174.700 0.177 0.000 1.046 382 T CA 0.987 63.134 62.100 0.080 0.000 1.139 382 T CB -0.082 68.784 68.868 -0.003 0.000 0.871 382 T HN 0.114 nan 8.240 nan 0.000 0.454 383 M N 0.585 120.306 119.600 0.203 0.000 2.117 383 M HA -0.069 4.414 4.480 0.006 0.000 0.262 383 M C 2.377 178.791 176.300 0.189 0.000 1.065 383 M CA 1.622 57.071 55.300 0.249 0.000 1.114 383 M CB -0.285 32.428 32.600 0.189 0.000 1.361 383 M HN 0.088 nan 8.290 nan 0.000 0.408 384 K N -0.424 120.059 120.400 0.138 0.000 2.057 384 K HA -0.162 4.162 4.320 0.006 0.000 0.207 384 K C 2.156 178.815 176.600 0.099 0.000 1.049 384 K CA 1.238 57.590 56.287 0.108 0.000 0.931 384 K CB -0.159 32.389 32.500 0.081 0.000 0.714 384 K HN 0.248 nan 8.250 nan 0.000 0.440 385 R N 0.791 121.349 120.500 0.097 0.000 2.062 385 R HA -0.016 4.328 4.340 0.006 0.000 0.229 385 R C 1.878 178.230 176.300 0.086 0.000 1.128 385 R CA 1.037 57.183 56.100 0.077 0.000 0.960 385 R CB 0.060 30.396 30.300 0.060 0.000 0.855 385 R HN 0.117 nan 8.270 nan 0.000 0.432 386 L N 0.644 121.954 121.223 0.145 0.000 2.554 386 L HA 0.175 4.519 4.340 0.006 0.000 0.225 386 L C 0.036 176.986 176.870 0.133 0.000 1.104 386 L CA 0.283 55.227 54.840 0.174 0.000 0.866 386 L CB 0.238 42.506 42.059 0.348 0.000 1.047 386 L HN 0.385 nan 8.230 nan 0.000 0.468 387 S N -1.983 113.798 115.700 0.135 0.000 3.054 387 S HA -0.219 4.255 4.470 0.006 0.000 0.850 387 S C 0.164 174.826 174.600 0.104 0.000 0.982 387 S CA -0.165 58.098 58.200 0.105 0.000 1.324 387 S CB -1.313 61.909 63.200 0.037 0.000 0.940 387 S HN 0.194 nan 8.310 nan 0.000 0.242 388 F N 2.178 122.115 119.950 -0.021 0.000 2.269 388 F HA -0.000 4.532 4.527 0.008 0.000 0.301 388 F C 2.392 178.106 175.800 -0.144 0.000 1.082 388 F CA 2.120 60.077 58.000 -0.072 0.000 1.360 388 F CB -0.247 38.710 39.000 -0.072 0.000 1.041 388 F HN 0.799 nan 8.300 nan 0.000 0.512 389 Q N 0.198 120.032 119.800 0.057 0.000 2.124 389 Q HA -0.236 4.107 4.340 0.006 0.000 0.202 389 Q C 2.105 177.987 176.000 -0.196 0.000 0.977 389 Q CA 1.835 57.608 55.803 -0.049 0.000 0.850 389 Q CB -0.278 28.449 28.738 -0.018 0.000 0.901 389 Q HN 0.158 nan 8.270 nan 0.000 0.429 390 K N 0.492 120.757 120.400 -0.224 0.000 2.097 390 K HA -0.124 4.200 4.320 0.006 0.000 0.205 390 K C 1.675 177.832 176.600 -0.738 0.000 1.050 390 K CA 0.832 56.893 56.287 -0.377 0.000 0.938 390 K CB -0.489 31.879 32.500 -0.221 0.000 0.718 390 K HN 0.225 nan 8.250 nan 0.000 0.442 391 L N 0.495 121.250 121.223 -0.781 0.000 2.046 391 L HA -0.043 4.301 4.340 0.006 0.000 0.208 391 L C 1.930 178.408 176.870 -0.652 0.000 1.077 391 L CA 1.615 55.916 54.840 -0.898 0.000 0.747 391 L CB -0.435 41.205 42.059 -0.697 0.000 0.896 391 L HN 0.260 nan 8.230 nan 0.000 0.432 392 L N -0.402 120.474 121.223 -0.579 0.000 2.046 392 L HA -0.218 4.126 4.340 0.006 0.000 0.208 392 L C 2.662 179.356 176.870 -0.294 0.000 1.077 392 L CA 1.814 56.409 54.840 -0.409 0.000 0.747 392 L CB -0.643 41.220 42.059 -0.326 0.000 0.896 392 L HN 0.506 nan 8.230 nan 0.000 0.432 393 E N 0.448 120.466 120.200 -0.304 0.000 2.051 393 E HA -0.210 4.144 4.350 0.006 0.000 0.192 393 E C 2.137 178.589 176.600 -0.248 0.000 0.991 393 E CA 2.013 58.273 56.400 -0.234 0.000 0.799 393 E CB 0.018 29.591 29.700 -0.211 0.000 0.748 393 E HN 0.391 nan 8.360 nan 0.000 0.449 394 V N -0.105 119.581 119.914 -0.380 0.000 2.759 394 V HA -0.103 4.021 4.120 0.006 0.000 0.256 394 V C 2.207 178.187 176.094 -0.189 0.000 1.080 394 V CA 1.922 64.037 62.300 -0.309 0.000 1.101 394 V CB -1.025 30.508 31.823 -0.484 0.000 0.698 394 V HN 0.406 nan 8.190 nan 0.000 0.477 395 T N -2.427 112.001 114.554 -0.210 0.000 3.107 395 T HA 0.211 4.565 4.350 0.006 0.000 0.249 395 T C 0.636 175.280 174.700 -0.094 0.000 1.096 395 T CA 0.435 62.459 62.100 -0.127 0.000 1.012 395 T CB -0.539 68.250 68.868 -0.132 0.000 0.977 395 T HN 0.715 nan 8.240 nan 0.000 0.527 396 E N 0.532 120.668 120.200 -0.106 0.000 2.320 396 E HA -0.142 4.212 4.350 0.006 0.000 0.234 396 E C -0.781 175.792 176.600 -0.046 0.000 1.183 396 E CA 0.128 56.487 56.400 -0.068 0.000 0.713 396 E CB -1.994 27.681 29.700 -0.043 0.000 1.226 396 E HN 0.663 nan 8.360 nan 0.000 0.382 397 I N 0.567 121.102 120.570 -0.059 0.000 2.406 397 I HA 0.461 4.634 4.170 0.006 0.000 0.290 397 I C 0.606 176.730 176.117 0.012 0.000 0.999 397 I CA -0.672 60.623 61.300 -0.007 0.000 1.124 397 I CB 1.577 39.579 38.000 0.003 0.000 1.289 397 I HN 0.191 nan 8.210 nan 0.000 0.441 398 A N 7.778 130.632 122.820 0.056 0.000 2.388 398 A HA 0.564 4.888 4.320 0.006 0.000 0.257 398 A C -2.401 175.277 177.584 0.156 0.000 1.095 398 A CA -1.175 50.901 52.037 0.066 0.000 0.791 398 A CB -0.395 18.635 19.000 0.050 0.000 1.029 398 A HN 0.417 nan 8.150 nan 0.000 0.489 399 P HA 0.291 nan 4.420 nan 0.000 0.265 399 P C -0.749 176.697 177.300 0.244 0.000 1.193 399 P CA 0.175 63.418 63.100 0.238 0.000 0.765 399 P CB 0.699 32.468 31.700 0.114 0.000 0.823 400 V N 5.920 126.044 119.914 0.350 0.000 2.971 400 V HA 0.261 4.384 4.120 0.006 0.000 0.309 400 V C -1.722 174.343 176.094 -0.048 0.000 1.130 400 V CA -1.941 60.362 62.300 0.005 0.000 0.964 400 V CB 2.411 34.114 31.823 -0.201 0.000 1.029 400 V HN 0.379 nan 8.190 nan 0.000 0.427 401 P HA -0.169 nan 4.420 nan 0.000 0.218 401 P C 1.181 178.424 177.300 -0.094 0.000 1.146 401 P CA 1.005 64.070 63.100 -0.058 0.000 0.813 401 P CB 0.154 31.822 31.700 -0.054 0.000 0.778 402 Q N -1.965 117.737 119.800 -0.163 0.000 2.488 402 Q HA -0.123 4.221 4.340 0.006 0.000 0.211 402 Q C 1.164 177.069 176.000 -0.158 0.000 0.967 402 Q CA 1.062 56.765 55.803 -0.168 0.000 0.926 402 Q CB -1.156 27.478 28.738 -0.173 0.000 0.992 402 Q HN 0.474 nan 8.270 nan 0.000 0.506 403 H N -0.089 118.932 119.070 -0.081 0.000 2.555 403 H HA 0.267 4.826 4.556 0.005 0.000 0.269 403 H C -0.041 175.095 175.328 -0.321 0.000 0.988 403 H CA 0.088 56.045 56.048 -0.151 0.000 1.178 403 H CB 0.614 30.331 29.762 -0.074 0.000 1.373 403 H HN -0.038 nan 8.280 nan 0.000 0.588 404 V N 0.471 120.320 119.914 -0.109 0.000 2.925 404 V HA 0.095 4.218 4.120 0.006 0.000 0.311 404 V C 1.090 177.119 176.094 -0.108 0.000 1.104 404 V CA -0.773 61.438 62.300 -0.148 0.000 0.954 404 V CB 3.144 34.895 31.823 -0.120 0.000 1.022 404 V HN 0.072 nan 8.190 nan 0.000 0.427 405 K N 2.691 123.028 120.400 -0.105 0.000 2.211 405 K HA 0.157 4.481 4.320 0.006 0.000 0.201 405 K C 0.368 176.927 176.600 -0.068 0.000 1.052 405 K CA 1.023 57.262 56.287 -0.079 0.000 0.973 405 K CB 0.379 32.835 32.500 -0.073 0.000 0.766 405 K HN 0.829 nan 8.250 nan 0.000 0.466 406 E N -0.010 120.148 120.200 -0.070 0.000 2.390 406 E HA 0.348 4.701 4.350 0.006 0.000 0.280 406 E C -2.906 173.658 176.600 -0.059 0.000 0.992 406 E CA -2.250 54.115 56.400 -0.058 0.000 0.790 406 E CB 1.560 31.231 29.700 -0.049 0.000 1.248 406 E HN -0.159 nan 8.360 nan 0.000 0.447 407 P HA 0.095 nan 4.420 nan 0.000 0.273 407 P C -0.667 176.606 177.300 -0.045 0.000 1.250 407 P CA -0.555 62.518 63.100 -0.046 0.000 0.793 407 P CB 0.387 32.066 31.700 -0.035 0.000 1.011 408 R N -0.471 120.004 120.500 -0.041 0.000 2.734 408 R HA 0.149 4.492 4.340 0.006 0.000 0.266 408 R C -0.012 176.259 176.300 -0.048 0.000 1.044 408 R CA 0.186 56.262 56.100 -0.040 0.000 1.128 408 R CB -0.637 29.646 30.300 -0.030 0.000 1.010 408 R HN 0.314 nan 8.270 nan 0.000 0.461 409 T N 0.761 115.281 114.554 -0.057 0.000 3.033 409 T HA -0.056 4.298 4.350 0.006 0.000 0.248 409 T C 0.229 174.862 174.700 -0.110 0.000 1.040 409 T CA 0.804 62.862 62.100 -0.070 0.000 1.133 409 T CB -0.230 68.602 68.868 -0.060 0.000 0.895 409 T HN 0.843 nan 8.240 nan 0.000 0.465 410 N N 2.762 121.377 118.700 -0.142 0.000 2.503 410 N HA 0.162 4.906 4.740 0.006 0.000 0.267 410 N C -2.351 173.004 175.510 -0.258 0.000 1.214 410 N CA -1.411 51.468 53.050 -0.286 0.000 0.959 410 N CB 0.560 38.830 38.487 -0.362 0.000 1.142 410 N HN -0.011 nan 8.380 nan 0.000 0.455 411 P HA 0.087 nan 4.420 nan 0.000 0.263 411 P C -0.800 176.468 177.300 -0.054 0.000 1.448 411 P CA 0.017 63.015 63.100 -0.169 0.000 0.983 411 P CB -0.071 31.545 31.700 -0.140 0.000 1.481 412 Y N 1.058 121.339 120.300 -0.032 0.000 3.028 412 Y HA 0.201 4.755 4.550 0.006 0.000 0.381 412 Y C 1.093 176.921 175.900 -0.120 0.000 1.139 412 Y CA -1.407 56.642 58.100 -0.086 0.000 2.013 412 Y CB -1.485 36.945 38.460 -0.051 0.000 2.146 412 Y HN -0.062 nan 8.280 nan 0.000 0.412 413 I N 1.023 121.613 120.570 0.034 0.000 2.416 413 I HA 0.095 4.268 4.170 0.006 0.000 0.288 413 I C -0.129 175.912 176.117 -0.126 0.000 1.051 413 I CA -0.114 61.162 61.300 -0.039 0.000 1.375 413 I CB 0.279 38.225 38.000 -0.091 0.000 1.407 413 I HN 0.039 nan 8.210 nan 0.000 0.516 414 F N 5.969 125.887 119.950 -0.053 0.000 2.396 414 F HA 0.443 4.975 4.527 0.007 0.000 0.343 414 F C -0.011 175.735 175.800 -0.091 0.000 1.104 414 F CA 0.070 58.085 58.000 0.025 0.000 1.161 414 F CB 0.623 39.649 39.000 0.043 0.000 1.146 414 F HN 0.192 nan 8.300 nan 0.000 0.522 415 F N 1.868 122.019 119.950 0.336 0.000 2.538 415 F HA 0.437 4.968 4.527 0.007 0.000 0.325 415 F C -0.087 175.944 175.800 0.385 0.000 1.066 415 F CA -1.193 56.988 58.000 0.302 0.000 0.946 415 F CB 1.572 40.731 39.000 0.265 0.000 1.199 415 F HN 0.191 nan 8.300 nan 0.000 0.473 416 K N 1.902 122.536 120.400 0.391 0.000 2.312 416 K HA 0.073 4.396 4.320 0.006 0.000 0.287 416 K C 0.816 177.429 176.600 0.022 0.000 1.062 416 K CA -0.190 56.217 56.287 0.199 0.000 0.934 416 K CB 1.337 33.894 32.500 0.096 0.000 1.027 416 K HN 0.778 nan 8.250 nan 0.000 0.478 417 E N 2.771 122.727 120.200 -0.407 0.000 2.136 417 E HA -0.276 4.078 4.350 0.006 0.000 0.202 417 E C 0.507 176.827 176.600 -0.468 0.000 1.019 417 E CA 1.932 57.733 56.400 -0.997 0.000 0.819 417 E CB 0.262 28.970 29.700 -1.654 0.000 0.739 417 E HN 0.547 nan 8.360 nan 0.000 0.458 418 E N 0.130 120.165 120.200 -0.275 0.000 2.472 418 E HA -0.148 4.206 4.350 0.006 0.000 0.200 418 E C 1.440 177.990 176.600 -0.083 0.000 1.046 418 E CA 0.865 57.171 56.400 -0.156 0.000 0.871 418 E CB 0.052 29.690 29.700 -0.103 0.000 0.806 418 E HN 0.217 nan 8.360 nan 0.000 0.533 419 E N -0.121 120.052 120.200 -0.045 0.000 2.415 419 E HA 0.043 4.397 4.350 0.006 0.000 0.197 419 E C -0.023 176.586 176.600 0.015 0.000 1.007 419 E CA 0.048 56.462 56.400 0.023 0.000 0.890 419 E CB 0.849 30.613 29.700 0.106 0.000 0.891 419 E HN 0.202 nan 8.360 nan 0.000 0.496 420 V N 0.888 120.790 119.914 -0.019 0.000 2.383 420 V HA 0.450 4.574 4.120 0.006 0.000 0.275 420 V C -2.599 173.472 176.094 -0.038 0.000 1.036 420 V CA -2.553 59.734 62.300 -0.022 0.000 0.889 420 V CB 1.043 32.886 31.823 0.034 0.000 0.985 420 V HN -0.098 nan 8.190 nan 0.000 0.459 421 P HA 0.273 nan 4.420 nan 0.000 0.258 421 P C 1.008 178.305 177.300 -0.006 0.000 1.172 421 P CA 1.662 64.752 63.100 -0.016 0.000 0.762 421 P CB 0.511 32.207 31.700 -0.007 0.000 0.764 422 G N 2.367 111.158 108.800 -0.015 0.000 2.195 422 G HA2 -0.001 3.963 3.960 0.006 0.000 0.246 422 G HA3 -0.001 3.963 3.960 0.006 0.000 0.246 422 G C 0.646 175.540 174.900 -0.010 0.000 0.984 422 G CA 0.114 45.213 45.100 -0.001 0.000 0.633 422 G HN 0.997 nan 8.290 nan 0.000 0.525 423 G N -1.306 107.455 108.800 -0.065 0.000 2.645 423 G HA2 -0.147 3.817 3.960 0.006 0.000 0.246 423 G HA3 -0.147 3.817 3.960 0.006 0.000 0.246 423 G C 0.537 175.456 174.900 0.031 0.000 1.322 423 G CA 0.725 45.724 45.100 -0.167 0.000 0.898 423 G HN 0.938 nan 8.290 nan 0.000 0.573 424 W N 0.341 121.648 121.300 0.012 0.000 3.177 424 W HA 0.310 4.974 4.660 0.006 0.000 0.309 424 W C 0.210 176.730 176.519 0.002 0.000 1.224 424 W CA -0.017 57.332 57.345 0.006 0.000 1.718 424 W CB -0.189 29.281 29.460 0.018 0.000 1.078 424 W HN 0.320 nan 8.180 nan 0.000 0.618 425 D N 2.283 122.797 120.400 0.189 0.000 2.422 425 D HA 0.141 4.785 4.640 0.006 0.000 0.227 425 D C 0.690 177.042 176.300 0.085 0.000 1.190 425 D CA 0.203 54.273 54.000 0.117 0.000 0.905 425 D CB 0.389 41.236 40.800 0.079 0.000 1.034 425 D HN 0.073 nan 8.370 nan 0.000 0.507 426 R N 0.615 121.160 120.500 0.074 0.000 2.778 426 R HA 0.595 4.939 4.340 0.006 0.000 0.277 426 R C -0.789 175.538 176.300 0.045 0.000 0.977 426 R CA -0.970 55.165 56.100 0.058 0.000 0.950 426 R CB 1.379 31.710 30.300 0.052 0.000 1.165 426 R HN 0.038 nan 8.270 nan 0.000 0.474 427 D N 1.580 122.014 120.400 0.056 0.000 2.329 427 D HA 0.113 4.757 4.640 0.006 0.000 0.232 427 D C 0.705 177.052 176.300 0.078 0.000 1.088 427 D CA -0.651 53.382 54.000 0.056 0.000 0.835 427 D CB 1.190 42.023 40.800 0.055 0.000 1.078 427 D HN 0.629 nan 8.370 nan 0.000 0.495 428 I N 3.112 123.718 120.570 0.059 0.000 2.361 428 I HA -0.214 3.960 4.170 0.006 0.000 0.251 428 I C 2.031 178.235 176.117 0.144 0.000 1.133 428 I CA 1.841 63.192 61.300 0.086 0.000 1.413 428 I CB -0.038 37.983 38.000 0.036 0.000 1.073 428 I HN 0.695 nan 8.210 nan 0.000 0.424 429 T N -2.742 111.870 114.554 0.096 0.000 2.915 429 T HA -0.116 4.238 4.350 0.006 0.000 0.269 429 T C 1.863 176.615 174.700 0.087 0.000 1.071 429 T CA 0.943 63.093 62.100 0.083 0.000 1.132 429 T CB -0.328 68.571 68.868 0.052 0.000 0.878 429 T HN 0.331 nan 8.240 nan 0.000 0.479 430 E N 0.489 120.749 120.200 0.100 0.000 2.046 430 E HA -0.057 4.297 4.350 0.006 0.000 0.190 430 E C 1.834 178.507 176.600 0.120 0.000 0.982 430 E CA 1.003 57.456 56.400 0.089 0.000 0.800 430 E CB -0.446 29.307 29.700 0.089 0.000 0.756 430 E HN 0.731 nan 8.360 nan 0.000 0.449 431 Y N 1.364 121.698 120.300 0.056 0.000 2.165 431 Y HA -0.219 4.335 4.550 0.006 0.000 0.286 431 Y C 2.352 178.320 175.900 0.113 0.000 1.155 431 Y CA 1.886 60.051 58.100 0.107 0.000 1.164 431 Y CB -0.053 38.467 38.460 0.101 0.000 0.978 431 Y HN -0.094 nan 8.280 nan 0.000 0.513 432 R N 0.800 121.432 120.500 0.221 0.000 2.241 432 R HA -0.111 4.233 4.340 0.006 0.000 0.224 432 R C 1.980 178.270 176.300 -0.016 0.000 1.101 432 R CA 1.165 57.333 56.100 0.114 0.000 0.995 432 R CB -0.214 30.166 30.300 0.133 0.000 0.870 432 R HN 0.306 nan 8.270 nan 0.000 0.463 433 K N -0.333 120.041 120.400 -0.043 0.000 2.155 433 K HA -0.077 4.247 4.320 0.006 0.000 0.203 433 K C 1.640 178.138 176.600 -0.169 0.000 1.052 433 K CA 1.440 57.680 56.287 -0.078 0.000 0.948 433 K CB 0.166 32.635 32.500 -0.051 0.000 0.728 433 K HN 0.226 nan 8.250 nan 0.000 0.448 434 R N -1.135 119.176 120.500 -0.316 0.000 2.308 434 R HA 0.112 4.456 4.340 0.006 0.000 0.202 434 R C -0.111 175.709 176.300 -0.800 0.000 0.898 434 R CA 0.230 56.009 56.100 -0.536 0.000 1.046 434 R CB 0.277 30.198 30.300 -0.632 0.000 1.026 434 R HN 0.121 nan 8.270 nan 0.000 0.512 435 H N 1.670 120.556 119.070 -0.305 0.000 2.716 435 H HA 0.292 4.852 4.556 0.006 0.000 0.260 435 H C -0.416 174.837 175.328 -0.125 0.000 1.280 435 H CA -0.731 55.152 56.048 -0.274 0.000 1.506 435 H CB 0.854 30.296 29.762 -0.534 0.000 1.514 435 H HN -0.052 nan 8.280 nan 0.000 0.502 436 L N 1.639 122.860 121.223 -0.003 0.000 2.483 436 L HA 0.121 4.465 4.340 0.006 0.000 0.276 436 L C 1.461 178.363 176.870 0.053 0.000 1.213 436 L CA 0.151 55.003 54.840 0.019 0.000 0.843 436 L CB 0.598 42.656 42.059 -0.001 0.000 1.107 436 L HN 0.311 nan 8.230 nan 0.000 0.487 437 R N 0.000 120.533 120.500 0.055 0.000 2.786 437 R HA 0.000 4.344 4.340 0.006 0.000 0.208 437 R CA 0.000 56.134 56.100 0.057 0.000 0.921 437 R CB 0.000 30.329 30.300 0.049 0.000 0.687 437 R HN 0.000 nan 8.270 nan 0.000 0.535