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 1ur4_1_B DATA FIRST_RESID 11 DATA SEQUENCE GLYVEKVSGL RKDFIKGVDV SSIIALEESG VAFYNESGKK QDIFKTLKEA DATA SEQUENCE GVNYVRVRIW NDPYDANGNG YGGGNNDLEK AIQIGKRATA NGMKLLADFH DATA SEQUENCE YSDFWADPAK QKAPKAWANL NFEDKKTALY QYTKQSLKAM KAAGIDIGMV DATA SEQUENCE QVGNETNGGL AGETDWAKMS QLFNAGSQAV RETDSNILVA LHFTNPETSG DATA SEQUENCE RYAWIAETLH RHHVDYDVFA SSYYPFWHGT LKNLTSVLTS VADTYGKKVM DATA SEQUENCE VAETSYTYTA EDGDGHGNTA PKNGQTLNNP VTVQGQANAV RDVIQAVSDV DATA SEQUENCE GEAGIGVFYW EPAWIPVGPA HRLEKNKALW ETYGSGWATS YAAEYDPEDA DATA SEQUENCE GKWFGGSAVD NQALFDFKGR PLPSLHVFQY VDTGTPFK 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 11 G C 0.000 174.728 174.900 -0.287 0.000 0.946 11 G CA 0.000 44.965 45.100 -0.224 0.000 0.502 12 L N 1.154 122.203 121.223 -0.290 0.000 2.309 12 L HA 0.833 5.173 4.340 -0.001 0.000 0.282 12 L C -0.978 175.754 176.870 -0.230 0.000 1.036 12 L CA -1.105 53.620 54.840 -0.192 0.000 0.806 12 L CB 0.705 42.660 42.059 -0.174 0.000 1.220 12 L HN 0.297 nan 8.230 nan 0.000 0.429 13 Y N 3.684 124.007 120.300 0.037 0.000 2.420 13 Y HA 0.737 5.287 4.550 -0.001 0.000 0.334 13 Y C -0.379 175.553 175.900 0.052 0.000 1.094 13 Y CA -0.760 57.353 58.100 0.021 0.000 1.126 13 Y CB 1.985 40.431 38.460 -0.023 0.000 1.217 13 Y HN 0.259 nan 8.280 nan 0.000 0.462 14 V N 2.080 122.108 119.914 0.191 0.000 2.737 14 V HA 0.148 4.268 4.120 -0.001 0.000 0.298 14 V C -0.776 175.359 176.094 0.067 0.000 1.163 14 V CA -1.285 61.094 62.300 0.132 0.000 0.925 14 V CB 1.838 33.784 31.823 0.205 0.000 1.037 14 V HN 0.782 nan 8.190 nan 0.000 0.433 15 E N 4.354 124.577 120.200 0.038 0.000 2.290 15 E HA 0.249 4.598 4.350 -0.001 0.000 0.277 15 E C 0.149 176.750 176.600 0.002 0.000 1.035 15 E CA -0.548 55.860 56.400 0.014 0.000 0.873 15 E CB 0.867 30.569 29.700 0.003 0.000 1.029 15 E HN 0.613 nan 8.360 nan 0.000 0.419 16 K N 3.166 123.565 120.400 -0.003 0.000 2.550 16 K HA -0.024 4.295 4.320 -0.001 0.000 0.280 16 K C -0.867 175.718 176.600 -0.025 0.000 0.987 16 K CA -0.206 56.075 56.287 -0.010 0.000 1.048 16 K CB 0.532 33.029 32.500 -0.005 0.000 0.879 16 K HN 0.315 nan 8.250 nan 0.000 0.491 17 V N 5.108 124.996 119.914 -0.045 0.000 2.389 17 V HA 0.019 4.138 4.120 -0.001 0.000 0.264 17 V C 0.001 176.057 176.094 -0.063 0.000 1.049 17 V CA -0.451 61.806 62.300 -0.072 0.000 0.932 17 V CB 0.696 32.441 31.823 -0.129 0.000 1.011 17 V HN 0.902 nan 8.190 nan 0.000 0.475 18 S N 3.669 119.341 115.700 -0.047 0.000 2.510 18 S HA 0.485 4.954 4.470 -0.001 0.000 0.279 18 S C 1.234 175.811 174.600 -0.039 0.000 1.284 18 S CA 0.154 58.333 58.200 -0.034 0.000 1.059 18 S CB 0.918 64.104 63.200 -0.023 0.000 0.901 18 S HN 1.884 nan 8.310 nan 0.000 0.491 19 G N 1.057 109.840 108.800 -0.029 0.000 2.176 19 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.253 19 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.253 19 G C -0.109 174.773 174.900 -0.029 0.000 0.979 19 G CA 0.040 45.128 45.100 -0.020 0.000 0.641 19 G HN 0.970 nan 8.290 nan 0.000 0.530 20 L N 2.255 123.437 121.223 -0.068 0.000 2.499 20 L HA 0.464 4.803 4.340 -0.001 0.000 0.273 20 L C 1.012 177.868 176.870 -0.024 0.000 1.195 20 L CA -0.479 54.291 54.840 -0.116 0.000 0.882 20 L CB 0.283 42.224 42.059 -0.197 0.000 1.133 20 L HN 0.244 nan 8.230 nan 0.000 0.483 21 R N 4.213 124.744 120.500 0.052 0.000 2.539 21 R HA 0.079 4.418 4.340 -0.001 0.000 0.275 21 R C 1.089 177.462 176.300 0.122 0.000 1.077 21 R CA -0.029 56.136 56.100 0.108 0.000 1.097 21 R CB 0.116 30.516 30.300 0.167 0.000 1.018 21 R HN 0.754 nan 8.270 nan 0.000 0.483 22 K N 0.667 121.121 120.400 0.091 0.000 2.152 22 K HA -0.153 4.166 4.320 -0.001 0.000 0.206 22 K C 0.540 177.206 176.600 0.109 0.000 1.048 22 K CA 1.968 58.305 56.287 0.084 0.000 0.933 22 K CB 0.052 32.587 32.500 0.059 0.000 0.721 22 K HN 0.564 nan 8.250 nan 0.000 0.447 23 D N 0.183 120.656 120.400 0.122 0.000 2.427 23 D HA -0.031 4.609 4.640 -0.001 0.000 0.224 23 D C -0.327 176.061 176.300 0.146 0.000 1.157 23 D CA -0.675 53.394 54.000 0.115 0.000 0.828 23 D CB -0.565 40.284 40.800 0.082 0.000 0.974 23 D HN 0.187 nan 8.370 nan 0.000 0.498 24 F N 1.759 121.727 119.950 0.031 0.000 2.608 24 F HA 0.137 4.663 4.527 -0.001 0.000 0.380 24 F C 0.703 176.505 175.800 0.003 0.000 1.083 24 F CA -0.421 57.592 58.000 0.021 0.000 1.266 24 F CB 0.419 39.435 39.000 0.026 0.000 1.076 24 F HN -0.131 nan 8.300 nan 0.000 0.574 25 I N 7.038 127.339 120.570 -0.448 0.000 2.517 25 I HA 0.023 4.192 4.170 -0.001 0.000 0.285 25 I C -0.227 175.708 176.117 -0.303 0.000 1.106 25 I CA 0.203 61.278 61.300 -0.376 0.000 1.402 25 I CB 0.263 37.896 38.000 -0.611 0.000 1.399 25 I HN 0.504 nan 8.210 nan 0.000 0.535 26 K N 5.847 126.151 120.400 -0.160 0.000 2.478 26 K HA 0.466 4.785 4.320 -0.001 0.000 0.236 26 K C 0.051 176.385 176.600 -0.443 0.000 1.021 26 K CA -0.305 55.892 56.287 -0.149 0.000 1.010 26 K CB 1.642 34.123 32.500 -0.032 0.000 1.331 26 K HN 0.772 nan 8.250 nan 0.000 0.470 27 G N 0.696 109.117 108.800 -0.632 0.000 2.568 27 G HA2 0.695 4.654 3.960 -0.001 0.000 0.313 27 G HA3 0.695 4.654 3.960 -0.001 0.000 0.313 27 G C -0.860 173.978 174.900 -0.104 0.000 1.227 27 G CA -0.706 44.041 45.100 -0.589 0.000 0.979 27 G HN 0.311 nan 8.290 nan 0.000 0.486 28 V N -2.016 117.982 119.914 0.140 0.000 2.888 28 V HA 0.684 4.803 4.120 -0.001 0.000 0.309 28 V C -1.707 174.566 176.094 0.299 0.000 1.114 28 V CA -1.129 61.324 62.300 0.254 0.000 0.940 28 V CB 2.192 34.063 31.823 0.079 0.000 1.021 28 V HN 0.629 nan 8.190 nan 0.000 0.426 29 D N 3.298 123.875 120.400 0.295 0.000 2.392 29 D HA 0.469 5.108 4.640 -0.001 0.000 0.228 29 D C 0.206 176.500 176.300 -0.009 0.000 1.074 29 D CA -0.139 53.971 54.000 0.182 0.000 0.838 29 D CB 1.870 42.858 40.800 0.312 0.000 1.067 29 D HN 1.018 nan 8.370 nan 0.000 0.511 30 V N 1.707 121.574 119.914 -0.080 0.000 2.759 30 V HA 0.243 4.362 4.120 -0.001 0.000 0.342 30 V C 1.264 177.223 176.094 -0.225 0.000 1.228 30 V CA -0.488 61.684 62.300 -0.213 0.000 1.302 30 V CB 0.055 31.675 31.823 -0.339 0.000 1.496 30 V HN 0.310 nan 8.190 nan 0.000 0.628 31 S N 2.056 117.622 115.700 -0.224 0.000 2.400 31 S HA -0.185 4.284 4.470 -0.001 0.000 0.232 31 S C 2.092 176.493 174.600 -0.332 0.000 1.025 31 S CA 2.059 60.109 58.200 -0.250 0.000 0.993 31 S CB -0.222 62.817 63.200 -0.268 0.000 0.808 31 S HN 1.051 nan 8.310 nan 0.000 0.478 32 S N 1.106 116.491 115.700 -0.525 0.000 2.555 32 S HA 0.048 4.517 4.470 -0.001 0.000 0.230 32 S C 1.595 175.979 174.600 -0.360 0.000 0.978 32 S CA 0.168 57.982 58.200 -0.643 0.000 0.934 32 S CB -0.504 61.792 63.200 -1.507 0.000 0.766 32 S HN 0.324 nan 8.310 nan 0.000 0.533 33 I N 1.728 122.134 120.570 -0.274 0.000 2.151 33 I HA -0.150 4.019 4.170 -0.001 0.000 0.243 33 I C 1.797 177.875 176.117 -0.065 0.000 1.080 33 I CA 1.121 62.316 61.300 -0.175 0.000 1.339 33 I CB -0.481 37.404 38.000 -0.192 0.000 1.039 33 I HN 0.222 nan 8.210 nan 0.000 0.409 34 I N 0.978 121.518 120.570 -0.050 0.000 2.142 34 I HA -0.251 3.918 4.170 -0.001 0.000 0.240 34 I C 2.598 178.716 176.117 0.002 0.000 1.078 34 I CA 1.843 63.134 61.300 -0.015 0.000 1.343 34 I CB -1.255 36.736 38.000 -0.015 0.000 1.046 34 I HN 0.282 nan 8.210 nan 0.000 0.405 35 A N -0.027 122.801 122.820 0.014 0.000 1.940 35 A HA -0.182 4.138 4.320 -0.001 0.000 0.219 35 A C 2.353 179.987 177.584 0.084 0.000 1.176 35 A CA 1.613 53.701 52.037 0.085 0.000 0.631 35 A CB -0.957 18.121 19.000 0.129 0.000 0.814 35 A HN 0.427 nan 8.150 nan 0.000 0.446 36 L N -0.922 120.339 121.223 0.063 0.000 2.027 36 L HA -0.186 4.153 4.340 -0.001 0.000 0.206 36 L C 2.604 179.510 176.870 0.059 0.000 1.074 36 L CA 1.642 56.548 54.840 0.110 0.000 0.745 36 L CB -0.593 41.559 42.059 0.156 0.000 0.898 36 L HN 0.464 nan 8.230 nan 0.000 0.433 37 E N 0.033 120.259 120.200 0.044 0.000 2.153 37 E HA -0.226 4.124 4.350 -0.001 0.000 0.194 37 E C 1.948 178.493 176.600 -0.092 0.000 0.988 37 E CA 1.084 57.490 56.400 0.010 0.000 0.811 37 E CB -0.046 29.668 29.700 0.023 0.000 0.746 37 E HN 0.545 nan 8.360 nan 0.000 0.466 38 E N 0.404 120.515 120.200 -0.148 0.000 2.274 38 E HA -0.052 4.297 4.350 -0.001 0.000 0.194 38 E C 1.614 177.758 176.600 -0.759 0.000 0.996 38 E CA 0.553 56.737 56.400 -0.359 0.000 0.840 38 E CB 0.133 29.674 29.700 -0.266 0.000 0.772 38 E HN 0.030 nan 8.360 nan 0.000 0.491 39 S N -0.558 114.877 115.700 -0.443 0.000 2.593 39 S HA 0.129 4.598 4.470 -0.001 0.000 0.217 39 S C 1.326 175.836 174.600 -0.149 0.000 0.966 39 S CA 0.510 58.522 58.200 -0.314 0.000 0.914 39 S CB 0.716 63.950 63.200 0.056 0.000 0.776 39 S HN 0.511 nan 8.310 nan 0.000 0.523 40 G N 0.916 109.628 108.800 -0.146 0.000 2.175 40 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.244 40 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.244 40 G C 0.131 175.006 174.900 -0.042 0.000 0.982 40 G CA -0.088 44.967 45.100 -0.075 0.000 0.641 40 G HN 0.391 nan 8.290 nan 0.000 0.527 41 V N 1.039 120.936 119.914 -0.029 0.000 2.637 41 V HA 0.592 4.711 4.120 -0.001 0.000 0.296 41 V C 0.837 176.861 176.094 -0.118 0.000 1.046 41 V CA 0.589 62.846 62.300 -0.070 0.000 1.066 41 V CB 1.317 33.118 31.823 -0.037 0.000 0.968 41 V HN 1.301 nan 8.190 nan 0.000 0.483 42 A N 4.765 127.437 122.820 -0.247 0.000 2.401 42 A HA 0.923 5.242 4.320 -0.001 0.000 0.310 42 A C -1.212 176.039 177.584 -0.555 0.000 1.075 42 A CA -0.474 51.400 52.037 -0.271 0.000 0.746 42 A CB 1.160 20.020 19.000 -0.234 0.000 1.277 42 A HN 0.565 nan 8.150 nan 0.000 0.425 43 F N -0.001 119.744 119.950 -0.342 0.000 2.556 43 F HA 0.755 5.281 4.527 -0.001 0.000 0.327 43 F C -0.440 175.106 175.800 -0.423 0.000 1.059 43 F CA -0.228 57.622 58.000 -0.249 0.000 0.953 43 F CB 1.746 40.562 39.000 -0.306 0.000 1.227 43 F HN 0.547 nan 8.300 nan 0.000 0.478 44 Y N -0.052 120.410 120.300 0.269 0.000 2.662 44 Y HA 0.399 4.949 4.550 -0.001 0.000 0.335 44 Y C 0.026 176.072 175.900 0.243 0.000 1.066 44 Y CA -1.367 56.853 58.100 0.202 0.000 1.116 44 Y CB 1.016 39.554 38.460 0.130 0.000 1.308 44 Y HN 0.561 nan 8.280 nan 0.000 0.502 45 N N -0.458 118.439 118.700 0.329 0.000 2.725 45 N HA 0.155 4.894 4.740 -0.001 0.000 0.312 45 N C 0.364 175.972 175.510 0.163 0.000 1.295 45 N CA -0.411 52.769 53.050 0.216 0.000 0.914 45 N CB 0.597 39.172 38.487 0.148 0.000 1.177 45 N HN 0.616 nan 8.380 nan 0.000 0.601 46 E N 0.428 120.690 120.200 0.104 0.000 2.049 46 E HA -0.117 4.232 4.350 -0.001 0.000 0.198 46 E C 1.734 178.371 176.600 0.062 0.000 1.007 46 E CA 1.516 57.958 56.400 0.070 0.000 0.809 46 E CB -0.559 29.183 29.700 0.070 0.000 0.749 46 E HN 0.621 nan 8.360 nan 0.000 0.450 47 S N -0.746 114.997 115.700 0.071 0.000 2.440 47 S HA -0.059 4.411 4.470 -0.001 0.000 0.238 47 S C 1.474 176.112 174.600 0.064 0.000 1.010 47 S CA 1.047 59.283 58.200 0.061 0.000 0.972 47 S CB -0.079 63.159 63.200 0.063 0.000 0.774 47 S HN 0.566 nan 8.310 nan 0.000 0.501 48 G N 1.542 110.401 108.800 0.098 0.000 2.134 48 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.209 48 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.209 48 G C -0.237 174.773 174.900 0.183 0.000 0.993 48 G CA 0.096 45.242 45.100 0.078 0.000 0.669 48 G HN 0.657 nan 8.290 nan 0.000 0.519 49 K N 0.195 120.750 120.400 0.260 0.000 2.221 49 K HA 0.726 5.046 4.320 -0.001 0.000 0.258 49 K C 0.254 177.032 176.600 0.297 0.000 0.944 49 K CA -1.121 55.338 56.287 0.286 0.000 0.823 49 K CB 2.091 34.679 32.500 0.147 0.000 1.113 49 K HN 0.031 nan 8.250 nan 0.000 0.431 50 K N 2.062 122.570 120.400 0.181 0.000 2.569 50 K HA -0.167 4.152 4.320 -0.001 0.000 0.280 50 K C -0.671 175.889 176.600 -0.068 0.000 0.984 50 K CA 1.078 57.232 56.287 -0.222 0.000 1.064 50 K CB 0.326 32.709 32.500 -0.196 0.000 0.866 50 K HN 0.707 nan 8.250 nan 0.000 0.492 51 Q N 2.471 122.221 119.800 -0.083 0.000 2.438 51 Q HA 0.040 4.379 4.340 -0.001 0.000 0.272 51 Q C -1.674 174.333 176.000 0.011 0.000 0.994 51 Q CA -0.812 54.993 55.803 0.003 0.000 0.887 51 Q CB 1.433 30.207 28.738 0.060 0.000 1.432 51 Q HN 0.578 nan 8.270 nan 0.000 0.392 52 D N 3.282 123.696 120.400 0.023 0.000 2.531 52 D HA -0.064 4.575 4.640 -0.001 0.000 0.239 52 D C 0.951 177.262 176.300 0.018 0.000 1.144 52 D CA 0.458 54.482 54.000 0.041 0.000 0.869 52 D CB 0.731 41.575 40.800 0.073 0.000 1.160 52 D HN 0.753 nan 8.370 nan 0.000 0.484 53 I N 3.785 124.290 120.570 -0.108 0.000 2.264 53 I HA -0.303 3.866 4.170 -0.001 0.000 0.248 53 I C 1.516 177.481 176.117 -0.252 0.000 1.111 53 I CA 1.124 62.239 61.300 -0.309 0.000 1.382 53 I CB -0.014 37.464 38.000 -0.871 0.000 1.060 53 I HN 0.347 nan 8.210 nan 0.000 0.418 54 F N 0.996 120.869 119.950 -0.130 0.000 2.269 54 F HA -0.194 4.333 4.527 -0.001 0.000 0.301 54 F C 2.474 178.242 175.800 -0.054 0.000 1.082 54 F CA 1.437 59.381 58.000 -0.092 0.000 1.360 54 F CB -0.431 38.511 39.000 -0.096 0.000 1.041 54 F HN 0.002 nan 8.300 nan 0.000 0.512 55 K N -0.126 120.345 120.400 0.118 0.000 2.076 55 K HA -0.101 4.218 4.320 -0.001 0.000 0.204 55 K C 1.933 178.564 176.600 0.051 0.000 1.051 55 K CA 1.594 57.924 56.287 0.072 0.000 0.949 55 K CB -0.178 32.358 32.500 0.060 0.000 0.726 55 K HN 0.113 nan 8.250 nan 0.000 0.443 56 T N 1.969 116.559 114.554 0.060 0.000 2.777 56 T HA -0.098 4.251 4.350 -0.001 0.000 0.266 56 T C 1.631 176.362 174.700 0.053 0.000 1.040 56 T CA 0.763 62.914 62.100 0.085 0.000 1.141 56 T CB -0.047 68.936 68.868 0.192 0.000 0.868 56 T HN 0.036 nan 8.240 nan 0.000 0.444 57 L N 1.324 122.560 121.223 0.021 0.000 2.017 57 L HA 0.008 4.347 4.340 -0.001 0.000 0.208 57 L C 2.422 179.265 176.870 -0.046 0.000 1.073 57 L CA 1.636 56.458 54.840 -0.030 0.000 0.745 57 L CB -1.164 40.828 42.059 -0.111 0.000 0.894 57 L HN 0.139 nan 8.230 nan 0.000 0.432 58 K N 0.654 121.043 120.400 -0.018 0.000 2.032 58 K HA -0.191 4.128 4.320 -0.001 0.000 0.209 58 K C 1.905 178.492 176.600 -0.022 0.000 1.048 58 K CA 1.665 57.941 56.287 -0.018 0.000 0.927 58 K CB -0.212 32.292 32.500 0.007 0.000 0.712 58 K HN 0.444 nan 8.250 nan 0.000 0.441 59 E N -0.653 119.540 120.200 -0.012 0.000 2.268 59 E HA -0.071 4.278 4.350 -0.001 0.000 0.195 59 E C 1.487 178.058 176.600 -0.048 0.000 0.995 59 E CA 0.781 57.169 56.400 -0.021 0.000 0.836 59 E CB -0.064 29.632 29.700 -0.008 0.000 0.763 59 E HN 0.420 nan 8.360 nan 0.000 0.491 60 A N 0.482 123.275 122.820 -0.044 0.000 2.238 60 A HA 0.277 4.596 4.320 -0.001 0.000 0.208 60 A C 1.738 179.316 177.584 -0.010 0.000 1.177 60 A CA 0.761 52.766 52.037 -0.054 0.000 0.804 60 A CB -0.180 18.820 19.000 -0.001 0.000 0.823 60 A HN 0.333 nan 8.150 nan 0.000 0.482 61 G N -1.765 107.018 108.800 -0.029 0.000 2.176 61 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.232 61 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.232 61 G C 0.177 175.024 174.900 -0.088 0.000 0.986 61 G CA -0.022 45.071 45.100 -0.012 0.000 0.643 61 G HN 0.714 nan 8.290 nan 0.000 0.522 62 V N 1.562 121.354 119.914 -0.203 0.000 2.655 62 V HA 0.390 4.509 4.120 -0.001 0.000 0.300 62 V C 1.050 177.048 176.094 -0.160 0.000 1.044 62 V CA 0.893 62.988 62.300 -0.342 0.000 1.095 62 V CB 1.344 32.938 31.823 -0.381 0.000 0.952 62 V HN 0.676 nan 8.190 nan 0.000 0.485 63 N N 1.736 120.359 118.700 -0.127 0.000 2.194 63 N HA 0.201 4.941 4.740 -0.001 0.000 0.231 63 N C -0.871 174.634 175.510 -0.008 0.000 1.247 63 N CA -0.295 52.725 53.050 -0.050 0.000 0.884 63 N CB 0.354 38.837 38.487 -0.006 0.000 1.146 63 N HN 0.543 nan 8.380 nan 0.000 0.516 64 Y N -0.588 119.625 120.300 -0.146 0.000 2.521 64 Y HA 0.536 5.086 4.550 -0.001 0.000 0.332 64 Y C -1.495 174.429 175.900 0.041 0.000 1.121 64 Y CA -0.984 57.080 58.100 -0.060 0.000 1.037 64 Y CB 2.098 40.443 38.460 -0.192 0.000 1.330 64 Y HN -0.166 nan 8.280 nan 0.000 0.452 65 V N 5.002 125.147 119.914 0.384 0.000 2.588 65 V HA 0.576 4.695 4.120 -0.001 0.000 0.304 65 V C -0.663 175.658 176.094 0.377 0.000 1.042 65 V CA -0.925 61.573 62.300 0.330 0.000 0.877 65 V CB 1.952 33.924 31.823 0.248 0.000 0.996 65 V HN 0.674 nan 8.190 nan 0.000 0.425 66 R N 2.867 123.557 120.500 0.317 0.000 2.460 66 R HA 0.829 5.168 4.340 -0.001 0.000 0.303 66 R C -1.711 174.611 176.300 0.036 0.000 0.968 66 R CA -0.396 55.765 56.100 0.103 0.000 0.889 66 R CB 1.969 32.224 30.300 -0.076 0.000 1.123 66 R HN 0.529 nan 8.270 nan 0.000 0.455 67 V N 5.562 125.439 119.914 -0.061 0.000 2.686 67 V HA 0.461 4.580 4.120 -0.001 0.000 0.306 67 V C -0.831 175.122 176.094 -0.236 0.000 1.065 67 V CA -0.921 61.301 62.300 -0.130 0.000 0.894 67 V CB 1.798 33.534 31.823 -0.145 0.000 1.004 67 V HN 0.902 nan 8.190 nan 0.000 0.424 68 R N 6.331 126.649 120.500 -0.302 0.000 2.490 68 R HA 0.718 5.057 4.340 -0.001 0.000 0.278 68 R C -1.007 174.862 176.300 -0.718 0.000 1.069 68 R CA -0.506 55.291 56.100 -0.507 0.000 1.080 68 R CB 0.991 30.864 30.300 -0.711 0.000 1.030 68 R HN 0.623 nan 8.270 nan 0.000 0.491 69 I N 1.869 122.014 120.570 -0.708 0.000 2.468 69 I HA 0.319 4.488 4.170 -0.001 0.000 0.285 69 I C -0.734 175.190 176.117 -0.322 0.000 1.039 69 I CA -0.768 60.227 61.300 -0.509 0.000 1.074 69 I CB 1.411 39.169 38.000 -0.404 0.000 1.228 69 I HN 0.447 nan 8.210 nan 0.000 0.436 70 W N 4.840 126.058 121.300 -0.138 0.000 2.496 70 W HA 0.396 5.055 4.660 -0.001 0.000 0.327 70 W C 1.102 177.580 176.519 -0.069 0.000 1.086 70 W CA -0.737 56.540 57.345 -0.115 0.000 1.222 70 W CB 0.757 30.113 29.460 -0.172 0.000 1.304 70 W HN 0.567 nan 8.180 nan 0.000 0.547 71 N N 1.060 119.785 118.700 0.043 0.000 2.025 71 N HA -0.195 4.545 4.740 -0.001 0.000 0.194 71 N C -0.251 175.201 175.510 -0.097 0.000 1.044 71 N CA 1.688 54.609 53.050 -0.215 0.000 0.851 71 N CB 0.098 38.216 38.487 -0.616 0.000 1.036 71 N HN 0.360 nan 8.380 nan 0.000 0.422 72 D N -0.383 119.926 120.400 -0.151 0.000 2.586 72 D HA 0.157 4.797 4.640 -0.001 0.000 0.254 72 D C -2.566 173.532 176.300 -0.336 0.000 1.248 72 D CA -1.520 52.408 54.000 -0.119 0.000 0.843 72 D CB 1.002 41.706 40.800 -0.160 0.000 1.332 72 D HN 0.029 nan 8.370 nan 0.000 0.523 73 P HA 0.100 nan 4.420 nan 0.000 0.237 73 P C -1.088 175.155 177.300 -1.763 0.000 1.723 73 P CA 0.104 62.602 63.100 -1.003 0.000 0.882 73 P CB -0.653 30.764 31.700 -0.472 0.000 1.810 74 Y N -0.499 118.995 120.300 -1.343 0.000 2.615 74 Y HA 0.303 4.852 4.550 -0.001 0.000 0.341 74 Y C 0.617 176.074 175.900 -0.739 0.000 1.089 74 Y CA -1.161 56.360 58.100 -0.966 0.000 1.049 74 Y CB 0.832 39.006 38.460 -0.477 0.000 1.296 74 Y HN -0.103 nan 8.280 nan 0.000 0.470 75 D N 0.078 120.394 120.400 -0.141 0.000 2.478 75 D HA 0.441 5.080 4.640 -0.001 0.000 0.269 75 D C 1.165 177.446 176.300 -0.032 0.000 1.232 75 D CA -0.109 53.908 54.000 0.028 0.000 1.059 75 D CB 0.466 41.334 40.800 0.115 0.000 1.104 75 D HN 0.623 nan 8.370 nan 0.000 0.566 76 A N -0.077 122.739 122.820 -0.008 0.000 1.948 76 A HA -0.278 4.041 4.320 -0.001 0.000 0.220 76 A C 1.664 179.214 177.584 -0.057 0.000 1.177 76 A CA 1.957 53.976 52.037 -0.029 0.000 0.636 76 A CB -1.229 17.765 19.000 -0.010 0.000 0.815 76 A HN 0.683 nan 8.150 nan 0.000 0.449 77 N N -1.392 117.271 118.700 -0.062 0.000 2.461 77 N HA 0.326 5.066 4.740 -0.001 0.000 0.188 77 N C 0.917 176.351 175.510 -0.128 0.000 1.134 77 N CA 0.782 53.780 53.050 -0.087 0.000 0.878 77 N CB 0.292 38.731 38.487 -0.080 0.000 0.972 77 N HN 0.654 nan 8.380 nan 0.000 0.456 78 G N 0.169 108.887 108.800 -0.136 0.000 2.131 78 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.223 78 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.223 78 G C -0.667 174.168 174.900 -0.107 0.000 0.990 78 G CA -0.635 44.359 45.100 -0.177 0.000 0.671 78 G HN 0.251 nan 8.290 nan 0.000 0.521 79 N N 1.387 119.979 118.700 -0.180 0.000 2.408 79 N HA 0.457 5.197 4.740 -0.001 0.000 0.257 79 N C 0.963 176.354 175.510 -0.199 0.000 1.064 79 N CA 0.644 53.462 53.050 -0.387 0.000 0.952 79 N CB 1.303 39.184 38.487 -1.010 0.000 1.093 79 N HN 0.499 nan 8.380 nan 0.000 0.490 80 G N 1.306 110.044 108.800 -0.104 0.000 2.414 80 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.236 80 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.236 80 G C 0.393 175.193 174.900 -0.166 0.000 1.293 80 G CA -0.080 44.846 45.100 -0.290 0.000 0.869 80 G HN 0.541 nan 8.290 nan 0.000 0.556 81 Y N 1.539 121.515 120.300 -0.539 0.000 2.561 81 Y HA 0.193 4.742 4.550 -0.001 0.000 0.291 81 Y C 2.036 177.693 175.900 -0.405 0.000 1.141 81 Y CA 0.198 57.882 58.100 -0.694 0.000 1.303 81 Y CB -0.607 36.973 38.460 -1.466 0.000 1.015 81 Y HN 1.037 nan 8.280 nan 0.000 0.547 82 G N -0.774 108.041 108.800 0.026 0.000 2.508 82 G HA2 0.060 4.019 3.960 -0.001 0.000 0.220 82 G HA3 0.060 4.019 3.960 -0.001 0.000 0.220 82 G C 0.787 175.980 174.900 0.487 0.000 1.287 82 G CA -0.048 45.196 45.100 0.239 0.000 0.916 82 G HN 0.954 nan 8.290 nan 0.000 0.574 83 G N -1.089 108.112 108.800 0.669 0.000 2.212 83 G HA2 0.334 4.293 3.960 -0.001 0.000 0.267 83 G HA3 0.334 4.293 3.960 -0.001 0.000 0.267 83 G C 1.852 177.102 174.900 0.583 0.000 1.002 83 G CA 1.224 46.897 45.100 0.956 0.000 0.729 83 G HN 3.078 nan 8.290 nan 0.000 0.517 84 G N -0.670 108.352 108.800 0.370 0.000 2.195 84 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.224 84 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.224 84 G C 0.495 175.464 174.900 0.115 0.000 0.990 84 G CA 0.341 45.507 45.100 0.109 0.000 0.639 84 G HN 1.750 nan 8.290 nan 0.000 0.514 85 N N 0.039 118.874 118.700 0.225 0.000 2.714 85 N HA -0.175 4.564 4.740 -0.001 0.000 0.252 85 N C -0.178 175.369 175.510 0.061 0.000 1.014 85 N CA 1.472 54.559 53.050 0.061 0.000 0.735 85 N CB -1.682 36.777 38.487 -0.047 0.000 0.924 85 N HN 0.843 nan 8.380 nan 0.000 0.540 86 N N 1.633 120.363 118.700 0.050 0.000 2.400 86 N HA 0.104 4.843 4.740 -0.001 0.000 0.267 86 N C -0.038 175.400 175.510 -0.120 0.000 1.208 86 N CA -0.162 52.761 53.050 -0.212 0.000 0.951 86 N CB 0.556 38.646 38.487 -0.661 0.000 1.227 86 N HN 0.343 nan 8.380 nan 0.000 0.488 87 D N 0.523 120.913 120.400 -0.016 0.000 2.650 87 D HA 0.132 4.771 4.640 -0.001 0.000 0.255 87 D C 0.875 177.180 176.300 0.008 0.000 1.135 87 D CA -0.801 53.237 54.000 0.062 0.000 1.099 87 D CB 0.264 41.172 40.800 0.180 0.000 1.273 87 D HN 0.095 nan 8.370 nan 0.000 0.628 88 L N -0.168 121.097 121.223 0.069 0.000 2.083 88 L HA -0.062 4.277 4.340 -0.001 0.000 0.209 88 L C 1.793 178.654 176.870 -0.014 0.000 1.083 88 L CA 1.869 56.723 54.840 0.023 0.000 0.752 88 L CB -0.823 41.280 42.059 0.074 0.000 0.899 88 L HN 0.494 nan 8.230 nan 0.000 0.433 89 E N -0.430 119.774 120.200 0.007 0.000 2.077 89 E HA -0.245 4.104 4.350 -0.001 0.000 0.193 89 E C 2.107 178.687 176.600 -0.033 0.000 0.989 89 E CA 1.515 57.908 56.400 -0.012 0.000 0.800 89 E CB -0.136 29.564 29.700 -0.001 0.000 0.746 89 E HN 0.522 nan 8.360 nan 0.000 0.452 90 K N 0.303 120.685 120.400 -0.030 0.000 2.155 90 K HA -0.013 4.306 4.320 -0.001 0.000 0.203 90 K C 2.161 178.706 176.600 -0.091 0.000 1.052 90 K CA 0.763 57.017 56.287 -0.054 0.000 0.948 90 K CB -0.004 32.466 32.500 -0.050 0.000 0.728 90 K HN 0.036 nan 8.250 nan 0.000 0.448 91 A N 1.513 124.266 122.820 -0.111 0.000 1.933 91 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 91 A C 2.050 179.561 177.584 -0.123 0.000 1.175 91 A CA 1.204 53.156 52.037 -0.143 0.000 0.628 91 A CB -0.480 18.408 19.000 -0.187 0.000 0.814 91 A HN 0.158 nan 8.150 nan 0.000 0.444 92 I N -0.952 119.557 120.570 -0.101 0.000 2.286 92 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 92 I C 2.794 178.840 176.117 -0.117 0.000 1.104 92 I CA 1.241 62.483 61.300 -0.097 0.000 1.397 92 I CB -0.438 37.518 38.000 -0.073 0.000 1.072 92 I HN 0.434 nan 8.210 nan 0.000 0.417 93 Q N 0.700 120.434 119.800 -0.111 0.000 2.061 93 Q HA -0.218 4.121 4.340 -0.001 0.000 0.204 93 Q C 2.370 178.245 176.000 -0.209 0.000 0.984 93 Q CA 1.755 57.477 55.803 -0.134 0.000 0.846 93 Q CB -0.111 28.568 28.738 -0.099 0.000 0.902 93 Q HN 0.525 nan 8.270 nan 0.000 0.421 94 I N -0.047 120.415 120.570 -0.180 0.000 2.226 94 I HA -0.205 3.964 4.170 -0.001 0.000 0.245 94 I C 2.344 178.287 176.117 -0.289 0.000 1.100 94 I CA 1.105 62.270 61.300 -0.225 0.000 1.374 94 I CB -0.651 37.327 38.000 -0.037 0.000 1.057 94 I HN 0.299 nan 8.210 nan 0.000 0.413 95 G N 0.956 109.646 108.800 -0.184 0.000 2.446 95 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.217 95 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.217 95 G C 1.731 176.512 174.900 -0.199 0.000 1.168 95 G CA 0.712 45.716 45.100 -0.159 0.000 0.771 95 G HN 0.316 nan 8.290 nan 0.000 0.551 96 K N -0.022 120.253 120.400 -0.209 0.000 2.097 96 K HA -0.021 4.298 4.320 -0.001 0.000 0.206 96 K C 2.727 179.165 176.600 -0.271 0.000 1.049 96 K CA 0.966 57.133 56.287 -0.199 0.000 0.933 96 K CB -0.117 32.284 32.500 -0.165 0.000 0.717 96 K HN 0.181 nan 8.250 nan 0.000 0.442 97 R N 0.106 120.338 120.500 -0.446 0.000 2.115 97 R HA 0.008 4.347 4.340 -0.001 0.000 0.226 97 R C 2.325 178.277 176.300 -0.579 0.000 1.100 97 R CA 0.951 56.673 56.100 -0.629 0.000 0.980 97 R CB -0.184 29.444 30.300 -1.120 0.000 0.875 97 R HN 0.158 nan 8.270 nan 0.000 0.445 98 A N 0.518 123.039 122.820 -0.499 0.000 1.873 98 A HA -0.130 4.189 4.320 -0.001 0.000 0.215 98 A C 2.131 179.648 177.584 -0.112 0.000 1.186 98 A CA 1.804 53.757 52.037 -0.140 0.000 0.616 98 A CB -0.833 18.145 19.000 -0.036 0.000 0.823 98 A HN 0.214 nan 8.150 nan 0.000 0.442 99 T N 0.448 114.915 114.554 -0.144 0.000 2.746 99 T HA -0.042 4.308 4.350 -0.001 0.000 0.267 99 T C 2.121 176.761 174.700 -0.101 0.000 1.039 99 T CA 1.554 63.585 62.100 -0.115 0.000 1.142 99 T CB -0.433 68.368 68.868 -0.112 0.000 0.866 99 T HN 0.586 nan 8.240 nan 0.000 0.444 100 A N 1.763 124.510 122.820 -0.121 0.000 2.070 100 A HA -0.039 4.280 4.320 -0.001 0.000 0.220 100 A C 1.843 179.389 177.584 -0.064 0.000 1.159 100 A CA 0.992 52.972 52.037 -0.095 0.000 0.656 100 A CB -0.230 18.701 19.000 -0.116 0.000 0.800 100 A HN 0.418 nan 8.150 nan 0.000 0.453 101 N N -0.570 118.098 118.700 -0.054 0.000 2.273 101 N HA 0.203 4.943 4.740 -0.001 0.000 0.231 101 N C 0.690 176.190 175.510 -0.017 0.000 1.134 101 N CA 0.686 53.729 53.050 -0.011 0.000 0.856 101 N CB 0.538 39.055 38.487 0.049 0.000 1.068 101 N HN 0.508 nan 8.380 nan 0.000 0.510 102 G N 1.723 110.498 108.800 -0.041 0.000 2.295 102 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.287 102 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.287 102 G C -0.082 174.778 174.900 -0.067 0.000 1.055 102 G CA 0.295 45.365 45.100 -0.051 0.000 0.922 102 G HN 0.262 nan 8.290 nan 0.000 0.503 103 M N -0.231 119.321 119.600 -0.080 0.000 2.395 103 M HA 0.397 4.876 4.480 -0.001 0.000 0.307 103 M C 0.361 176.538 176.300 -0.206 0.000 1.091 103 M CA -0.964 54.266 55.300 -0.117 0.000 0.919 103 M CB 1.968 34.547 32.600 -0.035 0.000 1.662 103 M HN -0.078 nan 8.290 nan 0.000 0.440 104 K N 1.637 121.779 120.400 -0.430 0.000 2.230 104 K HA 0.433 4.752 4.320 -0.001 0.000 0.253 104 K C -0.880 175.446 176.600 -0.456 0.000 1.008 104 K CA -0.422 55.495 56.287 -0.616 0.000 0.910 104 K CB 0.935 32.682 32.500 -1.254 0.000 0.994 104 K HN 0.489 nan 8.250 nan 0.000 0.495 105 L N 1.591 122.684 121.223 -0.216 0.000 2.334 105 L HA 0.419 4.758 4.340 -0.001 0.000 0.273 105 L C -1.057 175.943 176.870 0.216 0.000 1.013 105 L CA -0.441 54.418 54.840 0.032 0.000 0.816 105 L CB 1.345 43.392 42.059 -0.019 0.000 1.278 105 L HN 0.466 nan 8.230 nan 0.000 0.431 106 L N 4.916 126.287 121.223 0.247 0.000 2.318 106 L HA 0.672 5.011 4.340 -0.001 0.000 0.277 106 L C -0.534 176.301 176.870 -0.059 0.000 1.008 106 L CA -0.605 54.308 54.840 0.122 0.000 0.846 106 L CB 1.290 43.311 42.059 -0.063 0.000 1.220 106 L HN 0.866 nan 8.230 nan 0.000 0.423 107 A N 3.283 126.040 122.820 -0.104 0.000 2.347 107 A HA 0.254 4.573 4.320 -0.001 0.000 0.287 107 A C -0.417 176.957 177.584 -0.349 0.000 1.199 107 A CA -0.385 51.473 52.037 -0.299 0.000 0.851 107 A CB 0.230 19.008 19.000 -0.370 0.000 1.118 107 A HN 0.690 nan 8.150 nan 0.000 0.525 108 D N 3.066 123.241 120.400 -0.374 0.000 2.473 108 D HA 0.387 5.026 4.640 -0.001 0.000 0.226 108 D C -1.154 174.995 176.300 -0.253 0.000 1.089 108 D CA -0.318 53.550 54.000 -0.220 0.000 0.883 108 D CB -0.143 40.606 40.800 -0.085 0.000 1.029 108 D HN 0.249 nan 8.370 nan 0.000 0.517 109 F N 2.688 122.552 119.950 -0.143 0.000 2.444 109 F HA 0.191 4.717 4.527 -0.002 0.000 0.360 109 F C 1.953 177.593 175.800 -0.268 0.000 1.106 109 F CA -0.226 57.570 58.000 -0.340 0.000 1.170 109 F CB 0.825 39.344 39.000 -0.802 0.000 1.113 109 F HN 0.483 nan 8.300 nan 0.000 0.521 110 H N 2.859 121.896 119.070 -0.054 0.000 2.512 110 H HA -0.070 4.486 4.556 -0.001 0.000 0.279 110 H C 0.006 175.486 175.328 0.254 0.000 0.999 110 H CA 0.331 56.461 56.048 0.138 0.000 1.283 110 H CB 0.130 30.083 29.762 0.318 0.000 1.421 110 H HN 0.580 nan 8.280 nan 0.000 0.554 111 Y N 0.805 121.356 120.300 0.418 0.000 3.125 111 Y HA -0.235 4.314 4.550 -0.002 0.000 0.200 111 Y C 0.206 176.180 175.900 0.124 0.000 1.373 111 Y CA 0.684 58.922 58.100 0.230 0.000 1.180 111 Y CB -1.942 36.701 38.460 0.306 0.000 1.381 111 Y HN 0.081 nan 8.280 nan 0.000 0.501 112 S N -1.284 114.568 115.700 0.253 0.000 2.587 112 S HA 0.475 4.944 4.470 -0.001 0.000 0.269 112 S C 0.189 174.866 174.600 0.129 0.000 1.154 112 S CA -0.591 57.748 58.200 0.232 0.000 0.824 112 S CB 1.260 64.694 63.200 0.390 0.000 1.118 112 S HN 0.106 nan 8.310 nan 0.000 0.462 113 D N 0.635 120.997 120.400 -0.064 0.000 2.355 113 D HA 0.293 4.932 4.640 -0.001 0.000 0.218 113 D C -0.172 175.842 176.300 -0.478 0.000 1.004 113 D CA 0.896 54.666 54.000 -0.383 0.000 0.880 113 D CB 0.062 40.371 40.800 -0.818 0.000 0.911 113 D HN 0.268 nan 8.370 nan 0.000 0.528 114 F N -1.134 118.419 119.950 -0.662 0.000 2.923 114 F HA 0.284 4.810 4.527 -0.002 0.000 0.323 114 F C -1.265 174.258 175.800 -0.462 0.000 1.189 114 F CA -2.140 55.141 58.000 -1.198 0.000 0.930 114 F CB 0.157 38.871 39.000 -0.476 0.000 1.414 114 F HN -0.219 nan 8.300 nan 0.000 0.496 115 W N 2.432 123.408 121.300 -0.540 0.000 2.601 115 W HA 0.314 4.974 4.660 -0.001 0.000 0.333 115 W C -0.002 176.723 176.519 0.343 0.000 1.080 115 W CA 0.538 58.002 57.345 0.199 0.000 1.212 115 W CB -0.556 28.892 29.460 -0.020 0.000 1.127 115 W HN 0.552 nan 8.180 nan 0.000 0.558 116 A N 4.045 127.286 122.820 0.703 0.000 2.304 116 A HA 0.682 5.001 4.320 -0.001 0.000 0.314 116 A C -0.588 177.073 177.584 0.128 0.000 1.187 116 A CA -0.548 51.670 52.037 0.302 0.000 0.810 116 A CB 0.720 19.815 19.000 0.159 0.000 1.183 116 A HN 0.600 nan 8.150 nan 0.000 0.487 117 D N 1.758 122.215 120.400 0.095 0.000 2.921 117 D HA 0.460 5.099 4.640 -0.001 0.000 0.329 117 D C -2.631 173.678 176.300 0.014 0.000 1.293 117 D CA -1.060 52.950 54.000 0.016 0.000 0.964 117 D CB -0.046 40.757 40.800 0.006 0.000 1.435 117 D HN 0.056 nan 8.370 nan 0.000 0.548 118 P HA -0.044 nan 4.420 nan 0.000 0.216 118 P C 0.941 178.257 177.300 0.027 0.000 1.150 118 P CA 2.824 65.941 63.100 0.028 0.000 0.843 118 P CB 0.043 31.754 31.700 0.020 0.000 0.787 119 A N -1.766 121.060 122.820 0.011 0.000 2.044 119 A HA 0.068 4.387 4.320 -0.001 0.000 0.213 119 A C 0.861 178.468 177.584 0.037 0.000 1.169 119 A CA 0.715 52.761 52.037 0.015 0.000 0.724 119 A CB -0.146 18.850 19.000 -0.006 0.000 0.840 119 A HN 0.115 nan 8.150 nan 0.000 0.463 120 K N 1.097 121.535 120.400 0.063 0.000 2.394 120 K HA 0.451 4.771 4.320 -0.001 0.000 0.260 120 K C -1.196 175.477 176.600 0.121 0.000 0.967 120 K CA -0.324 56.022 56.287 0.099 0.000 0.855 120 K CB 1.304 33.897 32.500 0.156 0.000 1.101 120 K HN 0.038 nan 8.250 nan 0.000 0.433 121 Q N 2.623 122.483 119.800 0.099 0.000 2.903 121 Q HA 0.109 4.448 4.340 -0.001 0.000 0.342 121 Q C -1.111 174.954 176.000 0.108 0.000 0.808 121 Q CA -0.448 55.423 55.803 0.114 0.000 1.004 121 Q CB 1.225 30.002 28.738 0.065 0.000 1.470 121 Q HN 0.385 nan 8.270 nan 0.000 0.387 122 K N 0.748 121.221 120.400 0.122 0.000 2.249 122 K HA 0.522 4.842 4.320 -0.001 0.000 0.280 122 K C -0.177 176.522 176.600 0.164 0.000 1.033 122 K CA -0.049 56.275 56.287 0.062 0.000 0.946 122 K CB 0.878 33.290 32.500 -0.146 0.000 1.005 122 K HN 0.307 nan 8.250 nan 0.000 0.469 123 A N 5.731 128.633 122.820 0.135 0.000 2.445 123 A HA 0.294 4.613 4.320 -0.001 0.000 0.242 123 A C -2.218 175.462 177.584 0.159 0.000 1.075 123 A CA -1.107 51.039 52.037 0.181 0.000 0.777 123 A CB -0.385 18.744 19.000 0.215 0.000 1.013 123 A HN 0.676 nan 8.150 nan 0.000 0.493 124 P HA 0.069 nan 4.420 nan 0.000 0.268 124 P C 0.447 177.714 177.300 -0.054 0.000 1.208 124 P CA -0.097 62.862 63.100 -0.236 0.000 0.777 124 P CB 0.492 31.626 31.700 -0.943 0.000 0.875 125 K N 2.020 122.438 120.400 0.031 0.000 2.074 125 K HA -0.211 4.108 4.320 -0.001 0.000 0.209 125 K C 1.834 178.463 176.600 0.048 0.000 1.048 125 K CA 2.030 58.373 56.287 0.095 0.000 0.926 125 K CB -0.617 31.927 32.500 0.073 0.000 0.713 125 K HN 0.468 nan 8.250 nan 0.000 0.444 126 A N 0.201 122.998 122.820 -0.040 0.000 2.121 126 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 126 A C 0.887 178.663 177.584 0.321 0.000 1.154 126 A CA 0.851 52.933 52.037 0.075 0.000 0.679 126 A CB -0.372 18.646 19.000 0.029 0.000 0.795 126 A HN 0.399 nan 8.150 nan 0.000 0.458 127 W N -1.494 119.819 121.300 0.022 0.000 3.008 127 W HA 0.535 5.194 4.660 -0.002 0.000 0.355 127 W C 1.953 178.487 176.519 0.025 0.000 1.095 127 W CA -0.836 56.515 57.345 0.011 0.000 1.738 127 W CB -1.074 28.385 29.460 -0.000 0.000 1.091 127 W HN 0.355 nan 8.180 nan 0.000 0.574 128 A N 1.309 124.266 122.820 0.229 0.000 1.917 128 A HA -0.223 4.096 4.320 -0.001 0.000 0.219 128 A C 1.448 179.101 177.584 0.115 0.000 1.182 128 A CA 1.654 53.780 52.037 0.149 0.000 0.633 128 A CB -0.856 18.209 19.000 0.109 0.000 0.819 128 A HN 0.403 nan 8.150 nan 0.000 0.448 129 N N -0.509 118.255 118.700 0.106 0.000 2.376 129 N HA 0.385 5.124 4.740 -0.001 0.000 0.249 129 N C -1.072 174.475 175.510 0.060 0.000 1.140 129 N CA -0.266 52.828 53.050 0.072 0.000 0.870 129 N CB 0.319 38.840 38.487 0.057 0.000 1.124 129 N HN 0.344 nan 8.380 nan 0.000 0.505 130 L N 1.109 122.372 121.223 0.066 0.000 2.334 130 L HA 0.362 4.702 4.340 -0.001 0.000 0.276 130 L C 0.258 177.137 176.870 0.016 0.000 1.014 130 L CA -1.254 53.597 54.840 0.019 0.000 0.815 130 L CB 1.030 43.072 42.059 -0.028 0.000 1.268 130 L HN 0.271 nan 8.230 nan 0.000 0.428 131 N N 1.040 119.740 118.700 0.001 0.000 2.444 131 N HA -0.062 4.677 4.740 -0.001 0.000 0.255 131 N C 0.787 176.310 175.510 0.022 0.000 1.255 131 N CA -0.315 52.753 53.050 0.031 0.000 0.933 131 N CB 0.926 39.427 38.487 0.023 0.000 1.143 131 N HN 0.587 nan 8.380 nan 0.000 0.453 132 F N 0.506 120.421 119.950 -0.058 0.000 2.085 132 F HA -0.270 4.257 4.527 -0.001 0.000 0.299 132 F C 2.369 178.104 175.800 -0.109 0.000 1.096 132 F CA 2.268 60.219 58.000 -0.083 0.000 1.227 132 F CB -0.170 38.785 39.000 -0.074 0.000 0.983 132 F HN 0.803 nan 8.300 nan 0.000 0.482 133 E N -0.338 119.766 120.200 -0.160 0.000 2.085 133 E HA -0.244 4.105 4.350 -0.001 0.000 0.194 133 E C 1.746 178.175 176.600 -0.285 0.000 0.994 133 E CA 1.682 57.948 56.400 -0.223 0.000 0.801 133 E CB -0.219 29.436 29.700 -0.076 0.000 0.743 133 E HN 0.443 nan 8.360 nan 0.000 0.453 134 D N 0.125 120.388 120.400 -0.229 0.000 2.194 134 D HA -0.113 4.527 4.640 -0.001 0.000 0.204 134 D C 1.766 177.836 176.300 -0.383 0.000 0.964 134 D CA 0.660 54.517 54.000 -0.239 0.000 0.846 134 D CB -0.106 40.603 40.800 -0.151 0.000 0.962 134 D HN 0.181 nan 8.370 nan 0.000 0.490 135 K N 1.266 121.397 120.400 -0.448 0.000 2.103 135 K HA -0.113 4.206 4.320 -0.001 0.000 0.204 135 K C 1.974 178.109 176.600 -0.775 0.000 1.052 135 K CA 0.775 56.679 56.287 -0.638 0.000 0.945 135 K CB 0.190 32.449 32.500 -0.402 0.000 0.722 135 K HN -0.110 nan 8.250 nan 0.000 0.443 136 K N 0.152 120.117 120.400 -0.725 0.000 2.026 136 K HA -0.107 4.212 4.320 -0.001 0.000 0.208 136 K C 1.763 178.115 176.600 -0.414 0.000 1.048 136 K CA 1.908 57.815 56.287 -0.633 0.000 0.929 136 K CB -0.093 31.983 32.500 -0.708 0.000 0.713 136 K HN 0.162 nan 8.250 nan 0.000 0.439 137 T N 0.854 115.198 114.554 -0.350 0.000 2.788 137 T HA -0.106 4.243 4.350 -0.001 0.000 0.268 137 T C 1.885 176.481 174.700 -0.173 0.000 1.044 137 T CA 1.256 63.248 62.100 -0.179 0.000 1.139 137 T CB -0.214 68.560 68.868 -0.156 0.000 0.867 137 T HN 0.366 nan 8.240 nan 0.000 0.454 138 A N 1.221 123.790 122.820 -0.419 0.000 1.898 138 A HA 0.072 4.391 4.320 -0.001 0.000 0.216 138 A C 2.283 179.591 177.584 -0.461 0.000 1.181 138 A CA 1.135 52.868 52.037 -0.507 0.000 0.620 138 A CB -0.856 17.521 19.000 -1.038 0.000 0.819 138 A HN 0.481 nan 8.150 nan 0.000 0.442 139 L N -1.632 119.144 121.223 -0.745 0.000 2.017 139 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 139 L C 2.510 179.331 176.870 -0.081 0.000 1.073 139 L CA 2.353 56.971 54.840 -0.371 0.000 0.745 139 L CB -0.471 41.273 42.059 -0.524 0.000 0.894 139 L HN 0.576 nan 8.230 nan 0.000 0.432 140 Y N 0.704 120.883 120.300 -0.201 0.000 2.070 140 Y HA -0.354 4.195 4.550 -0.002 0.000 0.280 140 Y C 2.568 178.440 175.900 -0.046 0.000 1.148 140 Y CA 2.231 60.264 58.100 -0.112 0.000 1.125 140 Y CB -0.601 37.784 38.460 -0.125 0.000 0.975 140 Y HN 0.313 nan 8.280 nan 0.000 0.492 141 Q N -1.242 118.370 119.800 -0.314 0.000 2.096 141 Q HA -0.262 4.078 4.340 -0.001 0.000 0.204 141 Q C 2.141 178.052 176.000 -0.148 0.000 0.982 141 Q CA 1.982 57.596 55.803 -0.316 0.000 0.850 141 Q CB -0.715 27.998 28.738 -0.042 0.000 0.901 141 Q HN 0.692 nan 8.270 nan 0.000 0.422 142 Y N 1.799 122.059 120.300 -0.065 0.000 2.128 142 Y HA -0.275 4.274 4.550 -0.001 0.000 0.284 142 Y C 2.287 178.139 175.900 -0.079 0.000 1.154 142 Y CA 2.003 60.136 58.100 0.054 0.000 1.149 142 Y CB -0.602 38.047 38.460 0.315 0.000 0.976 142 Y HN 0.007 nan 8.280 nan 0.000 0.505 143 T N 0.305 114.690 114.554 -0.282 0.000 2.684 143 T HA -0.227 4.122 4.350 -0.001 0.000 0.267 143 T C 1.802 176.260 174.700 -0.403 0.000 1.036 143 T CA 1.892 63.648 62.100 -0.575 0.000 1.148 143 T CB -0.350 68.302 68.868 -0.360 0.000 0.863 143 T HN 0.116 nan 8.240 nan 0.000 0.436 144 K N 1.088 121.250 120.400 -0.397 0.000 2.009 144 K HA -0.116 4.203 4.320 -0.001 0.000 0.210 144 K C 2.467 178.942 176.600 -0.209 0.000 1.049 144 K CA 1.419 57.506 56.287 -0.333 0.000 0.929 144 K CB -0.346 31.827 32.500 -0.545 0.000 0.714 144 K HN 0.155 nan 8.250 nan 0.000 0.440 145 Q N 0.056 119.736 119.800 -0.200 0.000 2.079 145 Q HA -0.043 4.297 4.340 -0.001 0.000 0.200 145 Q C 2.342 178.272 176.000 -0.117 0.000 0.974 145 Q CA 1.647 57.378 55.803 -0.119 0.000 0.840 145 Q CB -0.410 28.289 28.738 -0.065 0.000 0.898 145 Q HN 0.299 nan 8.270 nan 0.000 0.430 146 S N 1.112 116.690 115.700 -0.204 0.000 2.359 146 S HA -0.133 4.336 4.470 -0.001 0.000 0.224 146 S C 1.961 176.550 174.600 -0.018 0.000 1.035 146 S CA 0.913 59.033 58.200 -0.133 0.000 1.018 146 S CB -0.229 62.862 63.200 -0.182 0.000 0.876 146 S HN 0.156 nan 8.310 nan 0.000 0.448 147 L N 1.779 123.003 121.223 0.003 0.000 2.012 147 L HA -0.050 4.290 4.340 -0.001 0.000 0.210 147 L C 2.329 179.195 176.870 -0.006 0.000 1.073 147 L CA 1.704 56.563 54.840 0.032 0.000 0.748 147 L CB -0.957 41.122 42.059 0.033 0.000 0.891 147 L HN 0.255 nan 8.230 nan 0.000 0.431 148 K N -0.728 119.654 120.400 -0.029 0.000 2.032 148 K HA -0.201 4.118 4.320 -0.001 0.000 0.209 148 K C 2.071 178.657 176.600 -0.024 0.000 1.048 148 K CA 1.482 57.754 56.287 -0.026 0.000 0.927 148 K CB -0.132 32.348 32.500 -0.032 0.000 0.712 148 K HN 0.278 nan 8.250 nan 0.000 0.441 149 A N 1.099 123.902 122.820 -0.029 0.000 1.917 149 A HA -0.221 4.098 4.320 -0.001 0.000 0.219 149 A C 2.159 179.725 177.584 -0.031 0.000 1.182 149 A CA 2.018 54.038 52.037 -0.028 0.000 0.633 149 A CB -0.536 18.447 19.000 -0.027 0.000 0.819 149 A HN 0.382 nan 8.150 nan 0.000 0.448 150 M N -1.044 118.538 119.600 -0.030 0.000 2.117 150 M HA -0.144 4.335 4.480 -0.001 0.000 0.262 150 M C 2.138 178.418 176.300 -0.035 0.000 1.065 150 M CA 1.333 56.610 55.300 -0.038 0.000 1.114 150 M CB -0.269 32.310 32.600 -0.036 0.000 1.361 150 M HN 0.206 nan 8.290 nan 0.000 0.408 151 K N 0.495 120.881 120.400 -0.024 0.000 2.026 151 K HA -0.065 4.254 4.320 -0.001 0.000 0.208 151 K C 2.053 178.637 176.600 -0.026 0.000 1.048 151 K CA 1.691 57.965 56.287 -0.022 0.000 0.929 151 K CB -0.803 31.689 32.500 -0.013 0.000 0.713 151 K HN 0.324 nan 8.250 nan 0.000 0.439 152 A N 1.297 124.102 122.820 -0.025 0.000 2.032 152 A HA -0.136 4.184 4.320 -0.001 0.000 0.221 152 A C 2.199 179.764 177.584 -0.032 0.000 1.165 152 A CA 2.073 54.095 52.037 -0.025 0.000 0.645 152 A CB -0.479 18.507 19.000 -0.023 0.000 0.807 152 A HN 0.327 nan 8.150 nan 0.000 0.453 153 A N -2.013 120.784 122.820 -0.038 0.000 2.238 153 A HA 0.408 4.727 4.320 -0.001 0.000 0.208 153 A C 1.812 179.364 177.584 -0.052 0.000 1.177 153 A CA 1.183 53.192 52.037 -0.047 0.000 0.804 153 A CB -0.890 18.076 19.000 -0.056 0.000 0.823 153 A HN 1.909 nan 8.150 nan 0.000 0.482 154 G N -0.801 107.972 108.800 -0.046 0.000 2.143 154 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.249 154 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.249 154 G C 0.116 174.982 174.900 -0.057 0.000 0.981 154 G CA 0.189 45.261 45.100 -0.047 0.000 0.665 154 G HN 0.475 nan 8.290 nan 0.000 0.528 155 I N 1.166 121.700 120.570 -0.061 0.000 2.556 155 I HA 0.181 4.350 4.170 -0.001 0.000 0.284 155 I C 0.404 176.485 176.117 -0.061 0.000 1.114 155 I CA -0.221 61.037 61.300 -0.071 0.000 1.418 155 I CB 0.794 38.750 38.000 -0.074 0.000 1.394 155 I HN 0.087 nan 8.210 nan 0.000 0.552 156 D N 8.155 128.510 120.400 -0.074 0.000 2.422 156 D HA 0.258 4.898 4.640 -0.001 0.000 0.227 156 D C -0.304 175.950 176.300 -0.077 0.000 1.190 156 D CA -0.215 53.741 54.000 -0.073 0.000 0.905 156 D CB 0.222 40.966 40.800 -0.093 0.000 1.034 156 D HN 0.247 nan 8.370 nan 0.000 0.507 157 I N 3.210 123.756 120.570 -0.040 0.000 2.301 157 I HA 0.288 4.457 4.170 -0.001 0.000 0.292 157 I C 1.594 177.723 176.117 0.019 0.000 1.046 157 I CA -0.489 60.805 61.300 -0.009 0.000 1.282 157 I CB 1.700 39.709 38.000 0.015 0.000 1.409 157 I HN 0.499 nan 8.210 nan 0.000 0.484 158 G N 6.320 115.145 108.800 0.042 0.000 2.719 158 G HA2 0.241 4.200 3.960 -0.001 0.000 0.211 158 G HA3 0.241 4.200 3.960 -0.001 0.000 0.211 158 G C 0.287 175.335 174.900 0.247 0.000 1.140 158 G CA 0.081 45.261 45.100 0.134 0.000 0.790 158 G HN 0.517 nan 8.290 nan 0.000 0.529 159 M N 0.080 119.829 119.600 0.247 0.000 2.534 159 M HA 0.540 5.020 4.480 -0.001 0.000 0.280 159 M C -2.237 174.133 176.300 0.117 0.000 1.217 159 M CA -0.517 54.890 55.300 0.179 0.000 0.893 159 M CB 2.569 35.271 32.600 0.170 0.000 1.730 159 M HN -0.192 nan 8.290 nan 0.000 0.483 160 V N 2.469 122.445 119.914 0.104 0.000 2.709 160 V HA 0.442 4.562 4.120 -0.001 0.000 0.308 160 V C -1.021 175.138 176.094 0.108 0.000 1.062 160 V CA -0.598 61.775 62.300 0.121 0.000 0.901 160 V CB 2.085 34.041 31.823 0.222 0.000 1.003 160 V HN 0.837 nan 8.190 nan 0.000 0.425 161 Q N 2.307 122.158 119.800 0.085 0.000 2.314 161 Q HA 0.533 4.873 4.340 -0.001 0.000 0.259 161 Q C -1.139 174.983 176.000 0.203 0.000 0.951 161 Q CA -0.467 55.374 55.803 0.063 0.000 0.909 161 Q CB 1.945 30.660 28.738 -0.038 0.000 1.236 161 Q HN 0.638 nan 8.270 nan 0.000 0.444 162 V N 4.168 124.222 119.914 0.232 0.000 2.258 162 V HA 0.535 4.654 4.120 -0.001 0.000 0.258 162 V C 0.440 176.818 176.094 0.474 0.000 1.121 162 V CA 0.406 62.977 62.300 0.451 0.000 0.942 162 V CB -0.264 31.819 31.823 0.432 0.000 1.170 162 V HN 0.971 nan 8.190 nan 0.000 0.487 163 G N 3.899 112.943 108.800 0.407 0.000 2.619 163 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.686 163 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.686 163 G C -0.931 174.012 174.900 0.072 0.000 1.256 163 G CA -0.483 44.809 45.100 0.321 0.000 0.826 163 G HN 0.825 nan 8.290 nan 0.000 0.619 164 N N 0.256 118.917 118.700 -0.065 0.000 2.461 164 N HA 0.502 5.241 4.740 -0.001 0.000 0.284 164 N C 0.208 175.515 175.510 -0.337 0.000 1.049 164 N CA -0.062 52.869 53.050 -0.198 0.000 0.889 164 N CB 0.974 39.136 38.487 -0.540 0.000 1.365 164 N HN 0.832 nan 8.380 nan 0.000 0.499 165 E N 1.134 120.919 120.200 -0.691 0.000 2.228 165 E HA -0.193 4.156 4.350 -0.001 0.000 0.213 165 E C -0.665 175.817 176.600 -0.196 0.000 1.282 165 E CA 0.938 56.995 56.400 -0.572 0.000 0.707 165 E CB -1.556 27.899 29.700 -0.409 0.000 1.150 165 E HN 0.724 nan 8.360 nan 0.000 0.362 166 T N -2.150 112.298 114.554 -0.177 0.000 4.099 166 T HA 0.165 4.514 4.350 -0.001 0.000 0.223 166 T C 0.813 175.729 174.700 0.360 0.000 0.968 166 T CA -0.382 61.759 62.100 0.067 0.000 0.966 166 T CB 0.075 69.038 68.868 0.159 0.000 1.328 166 T HN 0.076 nan 8.240 nan 0.000 0.783 167 N N 1.849 120.756 118.700 0.346 0.000 2.244 167 N HA 0.071 4.810 4.740 -0.001 0.000 0.183 167 N C 1.705 177.490 175.510 0.457 0.000 1.016 167 N CA 1.338 54.682 53.050 0.490 0.000 0.866 167 N CB -0.106 38.569 38.487 0.314 0.000 0.980 167 N HN 0.732 nan 8.380 nan 0.000 0.430 168 G N -2.286 106.652 108.800 0.230 0.000 4.213 168 G HA2 0.530 4.490 3.960 -0.001 0.000 0.274 168 G HA3 0.530 4.490 3.960 -0.001 0.000 0.274 168 G C 0.081 174.959 174.900 -0.037 0.000 1.033 168 G CA 0.226 45.417 45.100 0.151 0.000 0.822 168 G HN 0.481 nan 8.290 nan 0.000 0.432 169 G N -0.574 108.164 108.800 -0.104 0.000 2.451 169 G HA2 0.580 4.539 3.960 -0.001 0.000 0.292 169 G HA3 0.580 4.539 3.960 -0.001 0.000 0.292 169 G C -2.595 172.223 174.900 -0.136 0.000 1.427 169 G CA -0.649 44.359 45.100 -0.153 0.000 0.792 169 G HN 0.907 nan 8.290 nan 0.000 0.498 170 L N -0.369 120.776 121.223 -0.129 0.000 2.676 170 L HA 0.685 5.024 4.340 -0.001 0.000 0.262 170 L C 0.581 177.459 176.870 0.015 0.000 0.932 170 L CA 1.011 55.809 54.840 -0.070 0.000 0.932 170 L CB 1.383 43.286 42.059 -0.260 0.000 1.355 170 L HN 2.745 nan 8.230 nan 0.000 0.421 171 A N 3.717 126.618 122.820 0.135 0.000 2.640 171 A HA 0.224 4.543 4.320 -0.001 0.000 0.300 171 A C 1.711 179.395 177.584 0.167 0.000 1.499 171 A CA 1.762 53.928 52.037 0.214 0.000 0.759 171 A CB -2.169 17.016 19.000 0.308 0.000 1.048 171 A HN 2.726 nan 8.150 nan 0.000 0.450 172 G N -2.322 106.542 108.800 0.106 0.000 2.179 172 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.260 172 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.260 172 G C -0.079 174.847 174.900 0.043 0.000 0.977 172 G CA 1.084 46.229 45.100 0.076 0.000 0.641 172 G HN 1.324 nan 8.290 nan 0.000 0.533 173 E N 0.048 120.259 120.200 0.018 0.000 2.204 173 E HA 0.684 5.033 4.350 -0.001 0.000 0.276 173 E C 1.205 177.741 176.600 -0.107 0.000 0.974 173 E CA 0.240 56.620 56.400 -0.034 0.000 0.815 173 E CB 1.325 31.015 29.700 -0.016 0.000 1.119 173 E HN 0.367 nan 8.360 nan 0.000 0.393 174 T N -0.963 113.525 114.554 -0.110 0.000 3.004 174 T HA 0.150 4.499 4.350 -0.001 0.000 0.266 174 T C 0.149 174.772 174.700 -0.129 0.000 0.986 174 T CA -0.424 61.602 62.100 -0.124 0.000 0.902 174 T CB 0.026 68.868 68.868 -0.042 0.000 1.118 174 T HN 0.293 nan 8.240 nan 0.000 0.522 175 D N 0.200 120.527 120.400 -0.121 0.000 2.295 175 D HA 0.221 4.860 4.640 -0.001 0.000 0.248 175 D C 0.305 176.560 176.300 -0.074 0.000 1.154 175 D CA -0.699 53.276 54.000 -0.041 0.000 0.857 175 D CB 0.547 41.298 40.800 -0.082 0.000 1.117 175 D HN 0.242 nan 8.370 nan 0.000 0.468 176 W N 3.242 124.592 121.300 0.084 0.000 2.364 176 W HA -0.119 4.540 4.660 -0.001 0.000 0.281 176 W C 2.278 178.797 176.519 -0.000 0.000 1.219 176 W CA 1.052 58.480 57.345 0.138 0.000 1.220 176 W CB -0.242 29.404 29.460 0.310 0.000 1.127 176 W HN 0.655 nan 8.180 nan 0.000 0.556 177 A N 0.094 122.928 122.820 0.024 0.000 1.898 177 A HA -0.172 4.147 4.320 -0.001 0.000 0.216 177 A C 1.949 179.346 177.584 -0.312 0.000 1.181 177 A CA 1.567 53.376 52.037 -0.380 0.000 0.620 177 A CB -0.481 18.344 19.000 -0.292 0.000 0.819 177 A HN 0.273 nan 8.150 nan 0.000 0.442 178 K N -1.088 119.123 120.400 -0.315 0.000 2.167 178 K HA 0.069 4.389 4.320 -0.001 0.000 0.203 178 K C 2.045 178.552 176.600 -0.155 0.000 1.052 178 K CA 1.184 57.209 56.287 -0.436 0.000 0.956 178 K CB -0.211 31.808 32.500 -0.801 0.000 0.735 178 K HN 0.470 nan 8.250 nan 0.000 0.451 179 M N 0.412 119.858 119.600 -0.256 0.000 2.117 179 M HA -0.170 4.309 4.480 -0.001 0.000 0.262 179 M C 2.172 178.210 176.300 -0.437 0.000 1.065 179 M CA 1.523 56.544 55.300 -0.465 0.000 1.114 179 M CB -0.135 32.050 32.600 -0.692 0.000 1.361 179 M HN 0.002 nan 8.290 nan 0.000 0.408 180 S N 0.109 115.772 115.700 -0.062 0.000 2.382 180 S HA -0.178 4.291 4.470 -0.001 0.000 0.228 180 S C 1.807 176.466 174.600 0.098 0.000 1.027 180 S CA 1.161 59.474 58.200 0.187 0.000 0.991 180 S CB -0.347 62.957 63.200 0.173 0.000 0.823 180 S HN 0.518 nan 8.310 nan 0.000 0.469 181 Q N 0.416 120.235 119.800 0.031 0.000 2.167 181 Q HA 0.021 4.360 4.340 -0.001 0.000 0.202 181 Q C 2.118 178.144 176.000 0.044 0.000 0.970 181 Q CA 0.899 56.752 55.803 0.083 0.000 0.855 181 Q CB -0.313 28.552 28.738 0.210 0.000 0.911 181 Q HN 0.494 nan 8.270 nan 0.000 0.438 182 L N -0.695 120.516 121.223 -0.020 0.000 2.072 182 L HA -0.133 4.206 4.340 -0.001 0.000 0.205 182 L C 2.094 178.929 176.870 -0.060 0.000 1.079 182 L CA 0.745 55.497 54.840 -0.146 0.000 0.752 182 L CB -0.384 41.526 42.059 -0.248 0.000 0.906 182 L HN 0.154 nan 8.230 nan 0.000 0.436 183 F N 0.697 120.652 119.950 0.008 0.000 2.095 183 F HA -0.234 4.292 4.527 -0.002 0.000 0.298 183 F C 2.549 178.388 175.800 0.064 0.000 1.104 183 F CA 1.178 59.204 58.000 0.043 0.000 1.232 183 F CB -0.946 38.090 39.000 0.060 0.000 0.987 183 F HN 0.153 nan 8.300 nan 0.000 0.475 184 N N 0.117 118.971 118.700 0.257 0.000 2.188 184 N HA -0.116 4.623 4.740 -0.001 0.000 0.184 184 N C 2.051 177.639 175.510 0.130 0.000 1.018 184 N CA 1.270 54.431 53.050 0.184 0.000 0.858 184 N CB -0.609 37.970 38.487 0.152 0.000 0.989 184 N HN 0.256 nan 8.380 nan 0.000 0.426 185 A N 0.791 123.654 122.820 0.071 0.000 1.865 185 A HA -0.069 4.250 4.320 -0.001 0.000 0.217 185 A C 2.392 180.063 177.584 0.146 0.000 1.191 185 A CA 2.122 54.192 52.037 0.055 0.000 0.623 185 A CB -1.319 17.650 19.000 -0.052 0.000 0.826 185 A HN 0.359 nan 8.150 nan 0.000 0.444 186 G N -0.989 107.866 108.800 0.092 0.000 2.446 186 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.217 186 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.217 186 G C 1.956 176.963 174.900 0.179 0.000 1.168 186 G CA 1.647 46.825 45.100 0.132 0.000 0.771 186 G HN 0.601 nan 8.290 nan 0.000 0.551 187 S N 0.170 115.990 115.700 0.200 0.000 2.365 187 S HA -0.264 4.205 4.470 -0.001 0.000 0.225 187 S C 2.408 177.111 174.600 0.171 0.000 1.039 187 S CA 2.233 60.548 58.200 0.191 0.000 1.033 187 S CB -0.408 62.913 63.200 0.202 0.000 0.887 187 S HN 0.572 nan 8.310 nan 0.000 0.447 188 Q N 0.727 120.634 119.800 0.178 0.000 2.077 188 Q HA -0.099 4.240 4.340 -0.001 0.000 0.206 188 Q C 2.138 178.279 176.000 0.235 0.000 0.989 188 Q CA 2.097 58.009 55.803 0.181 0.000 0.853 188 Q CB -0.767 28.055 28.738 0.139 0.000 0.907 188 Q HN 0.623 nan 8.270 nan 0.000 0.418 189 A N -0.212 122.774 122.820 0.277 0.000 1.908 189 A HA -0.166 4.153 4.320 -0.001 0.000 0.218 189 A C 2.266 179.894 177.584 0.074 0.000 1.181 189 A CA 1.742 53.849 52.037 0.117 0.000 0.627 189 A CB -0.874 18.044 19.000 -0.136 0.000 0.818 189 A HN 0.327 nan 8.150 nan 0.000 0.445 190 V N -0.357 119.615 119.914 0.097 0.000 2.295 190 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 190 V C 2.674 178.825 176.094 0.094 0.000 1.049 190 V CA 2.254 64.614 62.300 0.100 0.000 1.024 190 V CB -0.830 31.071 31.823 0.130 0.000 0.648 190 V HN 0.437 nan 8.190 nan 0.000 0.447 191 R N 0.519 121.083 120.500 0.106 0.000 2.083 191 R HA -0.150 4.189 4.340 -0.001 0.000 0.237 191 R C 2.203 178.553 176.300 0.082 0.000 1.137 191 R CA 1.622 57.778 56.100 0.093 0.000 0.951 191 R CB -0.674 29.685 30.300 0.099 0.000 0.851 191 R HN 0.644 nan 8.270 nan 0.000 0.434 192 E N -1.256 119.002 120.200 0.096 0.000 2.268 192 E HA -0.095 4.254 4.350 -0.001 0.000 0.195 192 E C 1.471 178.108 176.600 0.061 0.000 0.995 192 E CA 1.412 57.864 56.400 0.087 0.000 0.836 192 E CB 0.111 29.887 29.700 0.127 0.000 0.763 192 E HN 0.341 nan 8.360 nan 0.000 0.491 193 T N -0.068 114.518 114.554 0.054 0.000 2.809 193 T HA -0.062 4.287 4.350 -0.001 0.000 0.260 193 T C 0.491 175.213 174.700 0.037 0.000 1.039 193 T CA 0.932 63.053 62.100 0.036 0.000 1.141 193 T CB 0.183 69.070 68.868 0.032 0.000 0.869 193 T HN 0.026 nan 8.240 nan 0.000 0.437 194 D N -0.180 120.247 120.400 0.046 0.000 2.688 194 D HA 0.137 4.776 4.640 -0.001 0.000 0.210 194 D C 0.676 177.006 176.300 0.051 0.000 1.333 194 D CA -0.135 53.891 54.000 0.042 0.000 0.920 194 D CB 1.276 42.099 40.800 0.038 0.000 1.554 194 D HN 0.100 nan 8.370 nan 0.000 0.579 195 S N 2.779 118.506 115.700 0.046 0.000 2.507 195 S HA -0.086 4.384 4.470 -0.001 0.000 0.235 195 S C 1.070 175.700 174.600 0.050 0.000 0.988 195 S CA 0.515 58.745 58.200 0.050 0.000 0.944 195 S CB -0.023 63.203 63.200 0.042 0.000 0.762 195 S HN 0.448 nan 8.310 nan 0.000 0.526 196 N N 1.094 119.823 118.700 0.047 0.000 2.424 196 N HA 0.261 5.000 4.740 -0.001 0.000 0.178 196 N C 0.212 175.759 175.510 0.062 0.000 1.060 196 N CA 0.186 53.265 53.050 0.049 0.000 0.901 196 N CB -0.030 38.481 38.487 0.039 0.000 0.979 196 N HN 0.492 nan 8.380 nan 0.000 0.451 197 I N 2.084 122.695 120.570 0.068 0.000 2.533 197 I HA 0.008 4.178 4.170 -0.001 0.000 0.284 197 I C 0.405 176.578 176.117 0.094 0.000 1.109 197 I CA -0.153 61.198 61.300 0.086 0.000 1.412 197 I CB 0.625 38.678 38.000 0.088 0.000 1.396 197 I HN -0.180 nan 8.210 nan 0.000 0.543 198 L N 7.004 128.289 121.223 0.105 0.000 2.380 198 L HA 0.262 4.601 4.340 -0.001 0.000 0.273 198 L C -0.237 176.697 176.870 0.106 0.000 1.138 198 L CA -0.462 54.435 54.840 0.096 0.000 0.832 198 L CB 1.074 43.188 42.059 0.092 0.000 1.124 198 L HN 0.315 nan 8.230 nan 0.000 0.454 199 V N 3.162 123.144 119.914 0.113 0.000 2.370 199 V HA 0.607 4.726 4.120 -0.001 0.000 0.279 199 V C 0.307 176.492 176.094 0.153 0.000 1.029 199 V CA -0.415 61.969 62.300 0.141 0.000 0.870 199 V CB 1.257 33.181 31.823 0.169 0.000 0.984 199 V HN 0.864 nan 8.190 nan 0.000 0.451 200 A N 6.179 129.065 122.820 0.110 0.000 2.355 200 A HA 0.913 5.232 4.320 -0.001 0.000 0.324 200 A C -0.937 176.631 177.584 -0.027 0.000 1.117 200 A CA -0.631 51.449 52.037 0.073 0.000 0.785 200 A CB 1.176 20.171 19.000 -0.008 0.000 1.254 200 A HN 0.763 nan 8.150 nan 0.000 0.453 201 L N 1.985 123.123 121.223 -0.143 0.000 2.334 201 L HA 0.458 4.797 4.340 -0.001 0.000 0.276 201 L C -0.176 176.341 176.870 -0.588 0.000 1.014 201 L CA -0.463 54.085 54.840 -0.486 0.000 0.815 201 L CB 1.839 43.440 42.059 -0.764 0.000 1.268 201 L HN 0.916 nan 8.230 nan 0.000 0.428 202 H N 2.991 121.512 119.070 -0.915 0.000 2.589 202 H HA 0.540 5.095 4.556 -0.001 0.000 0.335 202 H C -1.559 173.134 175.328 -1.059 0.000 1.019 202 H CA -0.582 55.008 56.048 -0.764 0.000 1.213 202 H CB 1.252 30.780 29.762 -0.389 0.000 1.472 202 H HN 0.360 nan 8.280 nan 0.000 0.508 203 F N 1.540 121.374 119.950 -0.193 0.000 2.654 203 F HA 0.480 5.007 4.527 -0.001 0.000 0.334 203 F C 0.527 176.330 175.800 0.006 0.000 1.078 203 F CA -0.636 57.251 58.000 -0.188 0.000 0.986 203 F CB 2.230 41.066 39.000 -0.273 0.000 1.362 203 F HN 0.403 nan 8.300 nan 0.000 0.498 204 T N -1.061 113.694 114.554 0.335 0.000 2.778 204 T HA 0.403 4.752 4.350 -0.001 0.000 0.293 204 T C -1.501 173.335 174.700 0.226 0.000 1.144 204 T CA -0.797 61.454 62.100 0.253 0.000 1.010 204 T CB 0.902 69.821 68.868 0.084 0.000 1.325 204 T HN 0.654 nan 8.240 nan 0.000 0.515 205 N N 1.215 119.819 118.700 -0.161 0.000 2.726 205 N HA -0.108 4.631 4.740 -0.001 0.000 0.253 205 N C -2.292 173.119 175.510 -0.166 0.000 1.059 205 N CA 0.649 53.626 53.050 -0.122 0.000 0.701 205 N CB -0.291 38.231 38.487 0.058 0.000 0.899 205 N HN 0.430 nan 8.380 nan 0.000 0.548 206 P HA -0.169 nan 4.420 nan 0.000 0.222 206 P C 0.649 177.745 177.300 -0.339 0.000 1.147 206 P CA 1.399 64.077 63.100 -0.704 0.000 0.790 206 P CB 0.203 31.763 31.700 -0.234 0.000 0.780 207 E N -0.463 119.689 120.200 -0.080 0.000 2.418 207 E HA -0.013 4.336 4.350 -0.001 0.000 0.197 207 E C 0.448 177.038 176.600 -0.017 0.000 1.026 207 E CA 0.418 56.823 56.400 0.007 0.000 0.862 207 E CB -1.700 28.072 29.700 0.120 0.000 0.799 207 E HN 0.071 nan 8.360 nan 0.000 0.518 208 T N 1.411 115.935 114.554 -0.049 0.000 2.799 208 T HA 0.081 4.430 4.350 -0.001 0.000 0.296 208 T C 0.061 174.738 174.700 -0.037 0.000 0.947 208 T CA -0.156 61.929 62.100 -0.025 0.000 1.141 208 T CB 0.847 69.709 68.868 -0.010 0.000 0.891 208 T HN 0.166 nan 8.240 nan 0.000 0.533 209 S N 3.050 118.740 115.700 -0.016 0.000 2.629 209 S HA 0.305 4.774 4.470 -0.001 0.000 0.302 209 S C 1.676 176.276 174.600 -0.000 0.000 1.244 209 S CA 0.646 58.841 58.200 -0.009 0.000 1.098 209 S CB -0.855 62.343 63.200 -0.003 0.000 0.858 209 S HN 1.160 nan 8.310 nan 0.000 0.502 210 G N 4.991 113.800 108.800 0.015 0.000 2.212 210 G HA2 -0.396 3.563 3.960 -0.001 0.000 0.266 210 G HA3 -0.396 3.563 3.960 -0.001 0.000 0.266 210 G C 0.973 175.935 174.900 0.104 0.000 0.978 210 G CA 0.841 45.973 45.100 0.055 0.000 0.632 210 G HN 0.794 nan 8.290 nan 0.000 0.537 211 R N -0.584 119.964 120.500 0.080 0.000 2.103 211 R HA -0.171 4.168 4.340 -0.001 0.000 0.234 211 R C 2.210 178.712 176.300 0.337 0.000 1.132 211 R CA 2.356 58.554 56.100 0.164 0.000 0.925 211 R CB -0.569 29.813 30.300 0.137 0.000 0.842 211 R HN 0.391 nan 8.270 nan 0.000 0.430 212 Y N 0.451 120.813 120.300 0.104 0.000 2.193 212 Y HA -0.154 4.395 4.550 -0.001 0.000 0.285 212 Y C 2.498 178.379 175.900 -0.031 0.000 1.166 212 Y CA 0.760 58.909 58.100 0.082 0.000 1.181 212 Y CB -1.099 37.389 38.460 0.047 0.000 0.976 212 Y HN 0.365 nan 8.280 nan 0.000 0.520 213 A N -1.008 121.916 122.820 0.173 0.000 1.902 213 A HA -0.240 4.079 4.320 -0.001 0.000 0.217 213 A C 2.210 179.837 177.584 0.071 0.000 1.181 213 A CA 1.468 53.565 52.037 0.100 0.000 0.623 213 A CB -1.425 17.636 19.000 0.101 0.000 0.818 213 A HN 0.635 nan 8.150 nan 0.000 0.443 214 W N 0.614 121.874 121.300 -0.066 0.000 2.381 214 W HA -0.132 4.527 4.660 -0.001 0.000 0.301 214 W C 1.798 178.153 176.519 -0.273 0.000 1.205 214 W CA 1.888 59.145 57.345 -0.147 0.000 1.285 214 W CB -0.154 29.213 29.460 -0.154 0.000 1.133 214 W HN 0.293 nan 8.180 nan 0.000 0.521 215 I N 0.587 121.132 120.570 -0.041 0.000 2.179 215 I HA -0.308 3.861 4.170 -0.001 0.000 0.242 215 I C 2.615 178.469 176.117 -0.438 0.000 1.088 215 I CA 1.446 62.517 61.300 -0.382 0.000 1.357 215 I CB -1.166 36.612 38.000 -0.370 0.000 1.051 215 I HN 0.081 nan 8.210 nan 0.000 0.409 216 A N 0.577 123.216 122.820 -0.302 0.000 1.908 216 A HA -0.278 4.041 4.320 -0.001 0.000 0.218 216 A C 2.214 179.342 177.584 -0.761 0.000 1.181 216 A CA 2.172 53.924 52.037 -0.474 0.000 0.627 216 A CB -0.567 18.107 19.000 -0.542 0.000 0.818 216 A HN 0.432 nan 8.150 nan 0.000 0.445 217 E N -0.216 119.656 120.200 -0.548 0.000 2.106 217 E HA -0.110 4.239 4.350 -0.001 0.000 0.192 217 E C 1.959 178.299 176.600 -0.433 0.000 0.984 217 E CA 2.042 58.235 56.400 -0.344 0.000 0.806 217 E CB -0.679 28.897 29.700 -0.206 0.000 0.750 217 E HN 0.492 nan 8.360 nan 0.000 0.458 218 T N 0.872 114.987 114.554 -0.731 0.000 2.777 218 T HA -0.066 4.284 4.350 -0.001 0.000 0.266 218 T C 1.837 176.272 174.700 -0.442 0.000 1.040 218 T CA 1.304 62.916 62.100 -0.812 0.000 1.141 218 T CB -0.264 67.807 68.868 -1.330 0.000 0.868 218 T HN 0.126 nan 8.240 nan 0.000 0.444 219 L N 0.152 121.209 121.223 -0.277 0.000 2.079 219 L HA -0.148 4.191 4.340 -0.001 0.000 0.210 219 L C 2.559 179.436 176.870 0.012 0.000 1.081 219 L CA 1.570 56.387 54.840 -0.038 0.000 0.752 219 L CB -0.584 41.433 42.059 -0.071 0.000 0.896 219 L HN 0.338 nan 8.230 nan 0.000 0.433 220 H N 0.992 119.967 119.070 -0.158 0.000 2.321 220 H HA -0.197 4.358 4.556 -0.001 0.000 0.300 220 H C 2.377 177.701 175.328 -0.007 0.000 1.087 220 H CA 2.100 58.128 56.048 -0.033 0.000 1.319 220 H CB 0.019 29.779 29.762 -0.003 0.000 1.379 220 H HN 0.240 nan 8.280 nan 0.000 0.501 221 R N -0.957 119.417 120.500 -0.210 0.000 2.193 221 R HA -0.091 4.248 4.340 -0.001 0.000 0.229 221 R C 0.954 177.156 176.300 -0.164 0.000 1.110 221 R CA 1.925 57.871 56.100 -0.257 0.000 0.988 221 R CB -0.583 29.539 30.300 -0.298 0.000 0.871 221 R HN 0.533 nan 8.270 nan 0.000 0.458 222 H N 0.422 119.412 119.070 -0.134 0.000 2.517 222 H HA 0.052 4.607 4.556 -0.001 0.000 0.282 222 H C -0.612 174.356 175.328 -0.600 0.000 1.023 222 H CA 0.023 55.914 56.048 -0.261 0.000 1.169 222 H CB -0.059 29.635 29.762 -0.115 0.000 1.454 222 H HN 0.627 nan 8.280 nan 0.000 0.556 223 H N -1.704 117.410 119.070 0.072 0.000 2.415 223 H HA -0.150 4.406 4.556 -0.001 0.000 0.323 223 H C -0.987 174.430 175.328 0.147 0.000 1.035 223 H CA -0.001 56.079 56.048 0.052 0.000 1.098 223 H CB -2.629 27.146 29.762 0.021 0.000 1.575 223 H HN 0.040 nan 8.280 nan 0.000 0.387 224 V N 1.222 121.235 119.914 0.165 0.000 2.455 224 V HA 0.045 4.164 4.120 -0.001 0.000 0.273 224 V C 0.911 177.215 176.094 0.350 0.000 1.045 224 V CA 0.173 62.616 62.300 0.238 0.000 0.976 224 V CB 1.225 33.176 31.823 0.214 0.000 0.993 224 V HN 0.701 nan 8.190 nan 0.000 0.475 225 D N 5.693 126.274 120.400 0.302 0.000 2.393 225 D HA 0.352 4.991 4.640 -0.001 0.000 0.232 225 D C -0.729 175.766 176.300 0.325 0.000 1.192 225 D CA -0.038 54.125 54.000 0.272 0.000 0.882 225 D CB 0.055 40.974 40.800 0.198 0.000 1.038 225 D HN 0.501 nan 8.370 nan 0.000 0.499 226 Y N 0.678 121.034 120.300 0.093 0.000 2.597 226 Y HA 0.480 5.029 4.550 -0.001 0.000 0.340 226 Y C -0.224 175.726 175.900 0.083 0.000 1.097 226 Y CA -1.123 57.021 58.100 0.072 0.000 1.037 226 Y CB 1.054 39.531 38.460 0.028 0.000 1.305 226 Y HN 0.009 nan 8.280 nan 0.000 0.463 227 D N 0.971 121.364 120.400 -0.011 0.000 2.394 227 D HA 0.150 4.789 4.640 -0.001 0.000 0.226 227 D C -0.301 175.972 176.300 -0.045 0.000 0.990 227 D CA 0.898 54.849 54.000 -0.083 0.000 0.902 227 D CB 1.111 41.921 40.800 0.017 0.000 1.038 227 D HN 0.279 nan 8.370 nan 0.000 0.499 228 V N 1.718 121.705 119.914 0.122 0.000 2.495 228 V HA 0.270 4.389 4.120 -0.001 0.000 0.298 228 V C -0.875 175.437 176.094 0.363 0.000 1.031 228 V CA -0.916 61.493 62.300 0.183 0.000 0.871 228 V CB 2.108 33.995 31.823 0.106 0.000 0.988 228 V HN -0.051 nan 8.190 nan 0.000 0.432 229 F N 5.003 125.104 119.950 0.251 0.000 2.334 229 F HA 0.738 5.264 4.527 -0.001 0.000 0.365 229 F C 0.517 176.404 175.800 0.144 0.000 1.124 229 F CA -0.629 57.543 58.000 0.286 0.000 1.166 229 F CB 0.267 39.428 39.000 0.269 0.000 1.355 229 F HN 0.595 nan 8.300 nan 0.000 0.532 230 A N 3.927 126.719 122.820 -0.047 0.000 2.304 230 A HA 0.699 5.018 4.320 -0.001 0.000 0.301 230 A C -0.406 177.203 177.584 0.042 0.000 1.132 230 A CA -0.377 51.658 52.037 -0.004 0.000 0.819 230 A CB 1.022 19.934 19.000 -0.146 0.000 1.094 230 A HN 0.657 nan 8.150 nan 0.000 0.492 231 S N 0.465 116.281 115.700 0.193 0.000 2.549 231 S HA 0.658 5.127 4.470 -0.001 0.000 0.280 231 S C -0.225 174.573 174.600 0.331 0.000 1.109 231 S CA -0.452 57.962 58.200 0.356 0.000 0.905 231 S CB 1.417 64.941 63.200 0.540 0.000 1.081 231 S HN 0.811 nan 8.310 nan 0.000 0.477 232 S N 2.130 118.085 115.700 0.423 0.000 2.632 232 S HA 0.575 5.045 4.470 -0.001 0.000 0.271 232 S C -1.512 173.290 174.600 0.337 0.000 1.260 232 S CA -0.263 58.147 58.200 0.350 0.000 1.010 232 S CB 0.703 64.180 63.200 0.461 0.000 0.965 232 S HN 0.649 nan 8.310 nan 0.000 0.534 233 Y N 2.007 122.332 120.300 0.042 0.000 2.325 233 Y HA 0.373 4.923 4.550 -0.001 0.000 0.336 233 Y C -2.178 173.656 175.900 -0.111 0.000 1.130 233 Y CA -0.722 57.466 58.100 0.146 0.000 1.264 233 Y CB 0.295 38.802 38.460 0.079 0.000 1.128 233 Y HN 0.636 nan 8.280 nan 0.000 0.469 234 Y N 7.819 127.953 120.300 -0.278 0.000 2.402 234 Y HA 0.341 4.890 4.550 -0.001 0.000 0.332 234 Y C -1.629 173.621 175.900 -1.083 0.000 0.960 234 Y CA -2.561 55.162 58.100 -0.629 0.000 1.228 234 Y CB 1.153 39.383 38.460 -0.382 0.000 1.120 234 Y HN 0.429 nan 8.280 nan 0.000 0.491 235 P HA -0.257 nan 4.420 nan 0.000 0.218 235 P C 1.125 178.060 177.300 -0.607 0.000 1.146 235 P CA 1.682 64.319 63.100 -0.772 0.000 0.820 235 P CB 0.081 31.495 31.700 -0.476 0.000 0.778 236 F N -1.023 118.588 119.950 -0.565 0.000 2.126 236 F HA -0.114 4.413 4.527 -0.001 0.000 0.299 236 F C 2.344 177.759 175.800 -0.642 0.000 1.096 236 F CA 1.089 58.624 58.000 -0.774 0.000 1.255 236 F CB -1.466 36.642 39.000 -1.486 0.000 0.997 236 F HN 0.078 nan 8.300 nan 0.000 0.479 237 W N -2.594 118.658 121.300 -0.080 0.000 2.661 237 W HA 0.226 4.885 4.660 -0.002 0.000 0.288 237 W C 0.972 177.478 176.519 -0.022 0.000 1.014 237 W CA -0.079 57.211 57.345 -0.091 0.000 1.396 237 W CB -1.174 28.205 29.460 -0.135 0.000 0.963 237 W HN 0.177 nan 8.180 nan 0.000 0.584 238 H N 0.709 119.875 119.070 0.160 0.000 2.645 238 H HA 0.372 4.927 4.556 -0.001 0.000 0.300 238 H C 1.472 176.911 175.328 0.186 0.000 1.065 238 H CA 0.352 56.484 56.048 0.140 0.000 1.173 238 H CB -0.224 29.590 29.762 0.085 0.000 1.383 238 H HN 0.056 nan 8.280 nan 0.000 0.566 239 G N 1.066 110.015 108.800 0.248 0.000 2.693 239 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.226 239 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.226 239 G C 0.246 175.303 174.900 0.261 0.000 1.354 239 G CA -0.379 44.852 45.100 0.217 0.000 0.873 239 G HN 0.438 nan 8.290 nan 0.000 0.562 240 T N -1.208 113.452 114.554 0.176 0.000 2.882 240 T HA 0.592 4.942 4.350 -0.001 0.000 0.287 240 T C 1.935 176.685 174.700 0.083 0.000 1.014 240 T CA 0.124 62.302 62.100 0.130 0.000 1.049 240 T CB 1.238 70.144 68.868 0.062 0.000 1.001 240 T HN 0.853 nan 8.240 nan 0.000 0.525 241 L N 0.880 122.106 121.223 0.004 0.000 2.093 241 L HA -0.015 4.325 4.340 -0.001 0.000 0.208 241 L C 2.960 179.773 176.870 -0.096 0.000 1.085 241 L CA 1.477 56.227 54.840 -0.150 0.000 0.755 241 L CB -0.550 41.434 42.059 -0.126 0.000 0.904 241 L HN 0.845 nan 8.230 nan 0.000 0.435 242 K N 0.784 121.161 120.400 -0.038 0.000 2.032 242 K HA -0.274 4.045 4.320 -0.001 0.000 0.209 242 K C 1.936 178.526 176.600 -0.016 0.000 1.048 242 K CA 2.153 58.426 56.287 -0.023 0.000 0.927 242 K CB -0.126 32.369 32.500 -0.008 0.000 0.712 242 K HN 0.202 nan 8.250 nan 0.000 0.441 243 N N 0.482 119.181 118.700 -0.001 0.000 2.084 243 N HA -0.199 4.540 4.740 -0.001 0.000 0.190 243 N C 1.824 177.333 175.510 -0.002 0.000 1.030 243 N CA 1.212 54.266 53.050 0.007 0.000 0.849 243 N CB -0.238 38.266 38.487 0.029 0.000 1.012 243 N HN 0.213 nan 8.380 nan 0.000 0.423 244 L N 0.666 121.875 121.223 -0.024 0.000 1.990 244 L HA -0.166 4.173 4.340 -0.001 0.000 0.213 244 L C 2.029 178.898 176.870 -0.001 0.000 1.072 244 L CA 2.027 56.847 54.840 -0.034 0.000 0.755 244 L CB -1.401 40.517 42.059 -0.235 0.000 0.889 244 L HN 0.231 nan 8.230 nan 0.000 0.432 245 T N -1.306 113.230 114.554 -0.031 0.000 2.720 245 T HA -0.220 4.129 4.350 -0.001 0.000 0.268 245 T C 2.078 176.788 174.700 0.016 0.000 1.037 245 T CA 1.645 63.744 62.100 -0.002 0.000 1.144 245 T CB -0.484 68.375 68.868 -0.016 0.000 0.864 245 T HN 0.547 nan 8.240 nan 0.000 0.444 246 S N 0.350 116.055 115.700 0.008 0.000 2.353 246 S HA -0.117 4.352 4.470 -0.001 0.000 0.222 246 S C 2.209 176.822 174.600 0.022 0.000 1.035 246 S CA 1.533 59.739 58.200 0.010 0.000 1.025 246 S CB -0.736 62.467 63.200 0.004 0.000 0.902 246 S HN 0.268 nan 8.310 nan 0.000 0.440 247 V N 1.598 121.533 119.914 0.034 0.000 2.407 247 V HA -0.065 4.055 4.120 -0.001 0.000 0.248 247 V C 2.262 178.412 176.094 0.093 0.000 1.055 247 V CA 2.008 64.346 62.300 0.064 0.000 1.049 247 V CB -0.459 31.394 31.823 0.050 0.000 0.662 247 V HN 0.594 nan 8.190 nan 0.000 0.455 248 L N -0.765 120.527 121.223 0.115 0.000 2.156 248 L HA -0.102 4.237 4.340 -0.001 0.000 0.208 248 L C 2.535 179.427 176.870 0.035 0.000 1.095 248 L CA 1.853 56.751 54.840 0.096 0.000 0.770 248 L CB -0.892 41.259 42.059 0.152 0.000 0.914 248 L HN 0.322 nan 8.230 nan 0.000 0.439 249 T N -1.308 113.266 114.554 0.032 0.000 2.821 249 T HA -0.180 4.169 4.350 -0.001 0.000 0.267 249 T C 2.155 176.852 174.700 -0.005 0.000 1.046 249 T CA 1.657 63.766 62.100 0.015 0.000 1.139 249 T CB -0.053 68.822 68.868 0.012 0.000 0.871 249 T HN 0.250 nan 8.240 nan 0.000 0.454 250 S N 0.369 116.064 115.700 -0.009 0.000 2.383 250 S HA -0.088 4.381 4.470 -0.001 0.000 0.227 250 S C 2.135 176.718 174.600 -0.028 0.000 1.026 250 S CA 0.927 59.113 58.200 -0.024 0.000 0.981 250 S CB -0.427 62.767 63.200 -0.010 0.000 0.818 250 S HN 0.289 nan 8.310 nan 0.000 0.472 251 V N 2.106 121.995 119.914 -0.042 0.000 2.307 251 V HA -0.101 4.018 4.120 -0.001 0.000 0.245 251 V C 2.875 178.994 176.094 0.041 0.000 1.045 251 V CA 1.711 63.994 62.300 -0.028 0.000 1.024 251 V CB -1.401 30.184 31.823 -0.395 0.000 0.651 251 V HN 0.604 nan 8.190 nan 0.000 0.449 252 A N 0.167 122.990 122.820 0.005 0.000 1.851 252 A HA -0.292 4.028 4.320 -0.001 0.000 0.216 252 A C 2.012 179.589 177.584 -0.011 0.000 1.195 252 A CA 2.306 54.355 52.037 0.020 0.000 0.622 252 A CB -0.819 18.196 19.000 0.025 0.000 0.831 252 A HN 0.536 nan 8.150 nan 0.000 0.444 253 D N -0.689 119.689 120.400 -0.037 0.000 2.104 253 D HA -0.092 4.547 4.640 -0.001 0.000 0.194 253 D C 2.098 178.311 176.300 -0.145 0.000 0.994 253 D CA 1.977 55.935 54.000 -0.071 0.000 0.830 253 D CB -0.763 39.997 40.800 -0.066 0.000 0.959 253 D HN 0.442 nan 8.370 nan 0.000 0.452 254 T N -0.633 113.788 114.554 -0.221 0.000 2.857 254 T HA -0.124 4.225 4.350 -0.001 0.000 0.266 254 T C 1.156 175.405 174.700 -0.751 0.000 1.048 254 T CA 0.941 62.737 62.100 -0.506 0.000 1.139 254 T CB -0.171 68.293 68.868 -0.673 0.000 0.874 254 T HN 0.234 nan 8.240 nan 0.000 0.455 255 Y N -0.049 120.186 120.300 -0.107 0.000 2.557 255 Y HA 0.464 5.013 4.550 -0.001 0.000 0.247 255 Y C 1.585 177.437 175.900 -0.080 0.000 1.164 255 Y CA -0.749 57.288 58.100 -0.106 0.000 1.218 255 Y CB 0.168 38.586 38.460 -0.070 0.000 1.210 255 Y HN 0.230 nan 8.280 nan 0.000 0.529 256 G N 1.357 110.163 108.800 0.009 0.000 2.323 256 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.292 256 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.292 256 G C -0.091 174.810 174.900 0.001 0.000 1.040 256 G CA 0.046 45.146 45.100 -0.000 0.000 0.942 256 G HN 0.069 nan 8.290 nan 0.000 0.506 257 K N -0.252 120.159 120.400 0.019 0.000 2.166 257 K HA 0.516 4.835 4.320 -0.001 0.000 0.245 257 K C 0.695 177.317 176.600 0.036 0.000 0.967 257 K CA -0.723 55.558 56.287 -0.010 0.000 0.863 257 K CB 1.476 33.971 32.500 -0.007 0.000 1.107 257 K HN 0.308 nan 8.250 nan 0.000 0.436 258 K N 0.553 120.976 120.400 0.039 0.000 2.126 258 K HA 0.409 4.729 4.320 -0.001 0.000 0.257 258 K C 0.104 176.774 176.600 0.116 0.000 1.007 258 K CA -0.728 55.595 56.287 0.059 0.000 0.928 258 K CB 1.036 33.560 32.500 0.041 0.000 1.013 258 K HN 0.440 nan 8.250 nan 0.000 0.473 259 V N -1.436 118.547 119.914 0.115 0.000 3.078 259 V HA 0.772 4.891 4.120 -0.001 0.000 0.311 259 V C -0.703 175.463 176.094 0.120 0.000 1.138 259 V CA -1.112 61.291 62.300 0.172 0.000 1.007 259 V CB 1.677 33.608 31.823 0.181 0.000 1.045 259 V HN 1.021 nan 8.190 nan 0.000 0.432 260 M N 1.196 120.882 119.600 0.144 0.000 2.895 260 M HA 0.789 5.268 4.480 -0.001 0.000 0.271 260 M C -2.151 174.230 176.300 0.135 0.000 1.174 260 M CA -0.780 54.578 55.300 0.097 0.000 0.816 260 M CB 1.944 34.567 32.600 0.038 0.000 1.647 260 M HN 0.382 nan 8.290 nan 0.000 0.506 261 V N 2.278 122.278 119.914 0.142 0.000 2.328 261 V HA 0.574 4.693 4.120 -0.001 0.000 0.278 261 V C 0.896 177.081 176.094 0.152 0.000 1.021 261 V CA 0.266 62.662 62.300 0.160 0.000 0.838 261 V CB 0.840 32.772 31.823 0.183 0.000 0.999 261 V HN 1.015 nan 8.190 nan 0.000 0.447 262 A N 4.517 127.332 122.820 -0.008 0.000 2.123 262 A HA 0.199 4.519 4.320 -0.001 0.000 0.214 262 A C 0.726 178.286 177.584 -0.041 0.000 1.152 262 A CA 0.676 52.597 52.037 -0.193 0.000 0.728 262 A CB 0.102 18.678 19.000 -0.707 0.000 0.814 262 A HN 0.762 nan 8.150 nan 0.000 0.464 263 E N -1.661 118.563 120.200 0.040 0.000 2.321 263 E HA 0.495 4.844 4.350 -0.001 0.000 0.281 263 E C -1.420 175.070 176.600 -0.184 0.000 0.910 263 E CA -0.315 56.128 56.400 0.072 0.000 0.770 263 E CB 2.012 31.759 29.700 0.079 0.000 1.225 263 E HN 0.084 nan 8.360 nan 0.000 0.417 264 T N 0.625 115.054 114.554 -0.209 0.000 2.830 264 T HA 0.646 4.995 4.350 -0.001 0.000 0.322 264 T C -1.853 172.563 174.700 -0.473 0.000 1.501 264 T CA -0.106 61.734 62.100 -0.432 0.000 1.036 264 T CB 1.557 70.365 68.868 -0.100 0.000 1.379 264 T HN 0.640 nan 8.240 nan 0.000 0.493 265 S N 1.630 117.125 115.700 -0.340 0.000 2.656 265 S HA 0.758 5.228 4.470 -0.001 0.000 0.265 265 S C -2.187 172.536 174.600 0.205 0.000 1.132 265 S CA -0.825 57.180 58.200 -0.325 0.000 0.819 265 S CB 1.436 64.671 63.200 0.059 0.000 1.119 265 S HN 1.018 nan 8.310 nan 0.000 0.476 266 Y N 0.356 120.822 120.300 0.276 0.000 2.641 266 Y HA 0.552 5.101 4.550 -0.001 0.000 0.333 266 Y C -0.611 175.534 175.900 0.408 0.000 1.174 266 Y CA 0.098 58.376 58.100 0.296 0.000 1.057 266 Y CB 1.826 40.367 38.460 0.135 0.000 1.322 266 Y HN 1.157 nan 8.280 nan 0.000 0.457 267 T N 1.011 115.464 114.554 -0.168 0.000 2.794 267 T HA 0.215 4.565 4.350 -0.001 0.000 0.296 267 T C 0.088 174.823 174.700 0.059 0.000 0.949 267 T CA -0.160 61.883 62.100 -0.094 0.000 1.101 267 T CB 0.303 68.995 68.868 -0.294 0.000 0.905 267 T HN 0.668 nan 8.240 nan 0.000 0.516 268 Y N 0.983 121.327 120.300 0.073 0.000 2.462 268 Y HA 0.518 5.067 4.550 -0.001 0.000 0.261 268 Y C 0.575 176.487 175.900 0.019 0.000 1.146 268 Y CA -0.535 57.605 58.100 0.067 0.000 1.283 268 Y CB 0.171 38.654 38.460 0.039 0.000 1.090 268 Y HN 0.766 nan 8.280 nan 0.000 0.526 269 T N -0.650 113.609 114.554 -0.492 0.000 2.885 269 T HA 0.612 4.961 4.350 -0.001 0.000 0.322 269 T C 0.120 174.666 174.700 -0.257 0.000 1.387 269 T CA -0.137 61.734 62.100 -0.382 0.000 1.041 269 T CB 1.379 69.899 68.868 -0.580 0.000 1.287 269 T HN 0.194 nan 8.240 nan 0.000 0.491 270 A N 1.700 124.437 122.820 -0.138 0.000 2.195 270 A HA 0.340 4.659 4.320 -0.001 0.000 0.210 270 A C 0.776 178.318 177.584 -0.070 0.000 1.165 270 A CA 0.273 52.245 52.037 -0.108 0.000 0.806 270 A CB -0.330 18.625 19.000 -0.076 0.000 0.847 270 A HN 0.786 nan 8.150 nan 0.000 0.482 271 E N 0.985 121.173 120.200 -0.020 0.000 2.373 271 E HA 0.147 4.496 4.350 -0.001 0.000 0.267 271 E C -1.071 175.582 176.600 0.089 0.000 1.032 271 E CA -0.454 55.983 56.400 0.061 0.000 0.889 271 E CB 0.419 30.224 29.700 0.174 0.000 0.984 271 E HN 0.223 nan 8.360 nan 0.000 0.425 272 D N 2.841 123.236 120.400 -0.008 0.000 2.359 272 D HA 0.227 4.867 4.640 -0.001 0.000 0.230 272 D C 0.618 176.767 176.300 -0.251 0.000 1.118 272 D CA -0.397 53.556 54.000 -0.078 0.000 0.844 272 D CB 1.219 41.966 40.800 -0.087 0.000 1.059 272 D HN 0.528 nan 8.370 nan 0.000 0.493 273 G N 3.028 111.478 108.800 -0.583 0.000 2.712 273 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.212 273 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.212 273 G C 0.769 175.364 174.900 -0.508 0.000 1.142 273 G CA 0.520 44.880 45.100 -1.234 0.000 0.789 273 G HN 0.641 nan 8.290 nan 0.000 0.535 274 D N -2.341 117.957 120.400 -0.169 0.000 2.520 274 D HA 0.204 4.843 4.640 -0.001 0.000 0.223 274 D C 1.526 177.950 176.300 0.207 0.000 1.186 274 D CA 0.656 54.700 54.000 0.074 0.000 0.821 274 D CB -0.231 40.740 40.800 0.285 0.000 1.072 274 D HN 0.406 nan 8.370 nan 0.000 0.518 275 G N 0.425 109.291 108.800 0.109 0.000 2.213 275 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.236 275 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.236 275 G C -0.099 174.914 174.900 0.188 0.000 0.991 275 G CA 0.197 45.387 45.100 0.149 0.000 0.629 275 G HN 0.688 nan 8.290 nan 0.000 0.517 276 H N 1.104 120.237 119.070 0.105 0.000 2.597 276 H HA 0.551 5.106 4.556 -0.001 0.000 0.303 276 H C 1.082 176.347 175.328 -0.106 0.000 1.057 276 H CA 0.354 56.390 56.048 -0.020 0.000 1.261 276 H CB 0.492 30.121 29.762 -0.222 0.000 1.397 276 H HN 0.560 nan 8.280 nan 0.000 0.461 277 G N 4.607 113.099 108.800 -0.512 0.000 2.168 277 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.240 277 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.240 277 G C -0.055 174.611 174.900 -0.390 0.000 1.080 277 G CA -0.283 44.570 45.100 -0.411 0.000 0.877 277 G HN 0.735 nan 8.290 nan 0.000 0.446 278 N N 0.974 119.512 118.700 -0.270 0.000 2.493 278 N HA 0.231 4.970 4.740 -0.001 0.000 0.275 278 N C 1.703 177.043 175.510 -0.284 0.000 1.186 278 N CA -0.404 52.501 53.050 -0.242 0.000 0.978 278 N CB 1.125 39.505 38.487 -0.179 0.000 1.184 278 N HN 0.394 nan 8.380 nan 0.000 0.487 279 T N 0.090 114.476 114.554 -0.279 0.000 2.821 279 T HA 0.074 4.424 4.350 -0.001 0.000 0.267 279 T C 0.572 175.063 174.700 -0.349 0.000 1.046 279 T CA 1.055 62.985 62.100 -0.284 0.000 1.139 279 T CB 0.073 68.808 68.868 -0.222 0.000 0.871 279 T HN 0.678 nan 8.240 nan 0.000 0.454 280 A N 1.136 123.692 122.820 -0.440 0.000 2.587 280 A HA 0.702 5.021 4.320 -0.001 0.000 0.293 280 A C -2.925 174.405 177.584 -0.423 0.000 1.087 280 A CA -1.775 49.894 52.037 -0.613 0.000 0.692 280 A CB 1.325 19.509 19.000 -1.360 0.000 1.291 280 A HN -0.025 nan 8.150 nan 0.000 0.407 281 P HA 0.533 nan 4.420 nan 0.000 0.281 281 P C -1.222 175.920 177.300 -0.264 0.000 1.249 281 P CA -0.181 62.698 63.100 -0.369 0.000 0.810 281 P CB 1.294 32.850 31.700 -0.239 0.000 1.008 282 K N 1.093 121.357 120.400 -0.227 0.000 2.502 282 K HA 0.305 4.624 4.320 -0.001 0.000 0.257 282 K C -0.373 176.173 176.600 -0.091 0.000 0.938 282 K CA -0.899 55.298 56.287 -0.151 0.000 0.819 282 K CB 1.750 34.161 32.500 -0.149 0.000 1.333 282 K HN 0.307 nan 8.250 nan 0.000 0.434 283 N N 0.311 118.968 118.700 -0.071 0.000 2.353 283 N HA 0.068 4.808 4.740 -0.001 0.000 0.248 283 N C 0.954 176.451 175.510 -0.021 0.000 1.240 283 N CA 2.483 55.508 53.050 -0.041 0.000 0.862 283 N CB 0.547 39.009 38.487 -0.042 0.000 1.086 283 N HN 0.764 nan 8.380 nan 0.000 0.453 284 G N 1.546 110.346 108.800 0.000 0.000 2.420 284 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.221 284 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.221 284 G C -0.185 174.748 174.900 0.056 0.000 1.117 284 G CA 0.061 45.176 45.100 0.026 0.000 0.657 284 G HN 0.663 nan 8.290 nan 0.000 0.512 285 Q N 1.302 121.132 119.800 0.051 0.000 2.432 285 Q HA 0.447 4.786 4.340 -0.001 0.000 0.264 285 Q C -0.194 175.841 176.000 0.060 0.000 1.035 285 Q CA 0.745 56.584 55.803 0.060 0.000 0.908 285 Q CB 0.443 29.159 28.738 -0.037 0.000 1.280 285 Q HN 0.273 nan 8.270 nan 0.000 0.455 286 T N 2.800 117.394 114.554 0.066 0.000 2.780 286 T HA 0.378 4.727 4.350 -0.001 0.000 0.294 286 T C -0.208 174.559 174.700 0.111 0.000 0.949 286 T CA -0.315 61.825 62.100 0.067 0.000 1.074 286 T CB 0.138 69.033 68.868 0.044 0.000 0.910 286 T HN 0.305 nan 8.240 nan 0.000 0.501 287 L N 4.499 125.796 121.223 0.123 0.000 2.457 287 L HA 0.372 4.711 4.340 -0.001 0.000 0.252 287 L C 0.891 177.849 176.870 0.147 0.000 1.132 287 L CA -0.669 54.297 54.840 0.209 0.000 0.938 287 L CB 0.647 42.820 42.059 0.189 0.000 1.246 287 L HN 0.527 nan 8.230 nan 0.000 0.476 288 N N 0.726 119.477 118.700 0.085 0.000 2.494 288 N HA 0.035 4.774 4.740 -0.001 0.000 0.182 288 N C 0.010 175.519 175.510 -0.002 0.000 1.076 288 N CA 0.561 53.623 53.050 0.020 0.000 0.908 288 N CB 0.273 38.748 38.487 -0.020 0.000 0.967 288 N HN 0.538 nan 8.380 nan 0.000 0.449 289 N N 0.808 119.518 118.700 0.017 0.000 2.272 289 N HA 0.316 5.056 4.740 -0.001 0.000 0.305 289 N C -2.637 172.985 175.510 0.186 0.000 1.103 289 N CA -1.146 51.905 53.050 0.002 0.000 0.791 289 N CB 2.530 40.867 38.487 -0.250 0.000 1.356 289 N HN -0.039 nan 8.380 nan 0.000 0.486 290 P HA 0.022 nan 4.420 nan 0.000 0.269 290 P C -0.125 177.314 177.300 0.231 0.000 1.209 290 P CA -0.153 63.034 63.100 0.146 0.000 0.776 290 P CB 0.821 32.574 31.700 0.088 0.000 0.876 291 V N 3.365 123.375 119.914 0.160 0.000 2.149 291 V HA 0.158 4.277 4.120 -0.001 0.000 0.245 291 V C 1.022 177.181 176.094 0.108 0.000 1.349 291 V CA 0.613 62.985 62.300 0.120 0.000 1.289 291 V CB -1.211 30.616 31.823 0.006 0.000 1.401 291 V HN 0.874 nan 8.190 nan 0.000 0.501 292 T N -0.801 113.857 114.554 0.173 0.000 2.787 292 T HA 0.426 4.775 4.350 -0.001 0.000 0.297 292 T C 0.748 175.573 174.700 0.207 0.000 1.221 292 T CA -0.428 61.768 62.100 0.160 0.000 1.006 292 T CB 1.659 70.594 68.868 0.112 0.000 1.328 292 T HN -0.200 nan 8.240 nan 0.000 0.509 293 V N 1.076 121.090 119.914 0.167 0.000 2.407 293 V HA -0.142 3.977 4.120 -0.001 0.000 0.248 293 V C 2.915 179.047 176.094 0.064 0.000 1.055 293 V CA 1.678 64.034 62.300 0.094 0.000 1.049 293 V CB -0.800 31.015 31.823 -0.015 0.000 0.662 293 V HN 0.785 nan 8.190 nan 0.000 0.455 294 Q N 0.222 120.064 119.800 0.069 0.000 2.083 294 Q HA -0.088 4.252 4.340 -0.001 0.000 0.198 294 Q C 2.436 178.474 176.000 0.064 0.000 0.969 294 Q CA 1.837 57.677 55.803 0.061 0.000 0.838 294 Q CB -0.841 27.942 28.738 0.075 0.000 0.900 294 Q HN 0.656 nan 8.270 nan 0.000 0.436 295 G N 0.819 109.679 108.800 0.099 0.000 2.440 295 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.218 295 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.218 295 G C 1.344 176.295 174.900 0.084 0.000 1.154 295 G CA 1.002 46.159 45.100 0.095 0.000 0.767 295 G HN 0.415 nan 8.290 nan 0.000 0.552 296 Q N 0.190 120.134 119.800 0.240 0.000 2.050 296 Q HA -0.054 4.286 4.340 -0.001 0.000 0.202 296 Q C 2.814 178.874 176.000 0.100 0.000 0.980 296 Q CA 1.658 57.643 55.803 0.304 0.000 0.840 296 Q CB -0.343 28.600 28.738 0.343 0.000 0.898 296 Q HN 0.403 nan 8.270 nan 0.000 0.424 297 A N 1.221 124.059 122.820 0.030 0.000 1.902 297 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 297 A C 1.780 179.335 177.584 -0.048 0.000 1.181 297 A CA 1.632 53.643 52.037 -0.043 0.000 0.623 297 A CB -0.679 18.288 19.000 -0.054 0.000 0.818 297 A HN 0.498 nan 8.150 nan 0.000 0.443 298 N N 0.726 119.399 118.700 -0.046 0.000 2.084 298 N HA -0.150 4.589 4.740 -0.001 0.000 0.190 298 N C 1.952 177.393 175.510 -0.113 0.000 1.030 298 N CA 1.694 54.702 53.050 -0.070 0.000 0.849 298 N CB -0.728 37.712 38.487 -0.078 0.000 1.012 298 N HN 0.471 nan 8.380 nan 0.000 0.423 299 A N 1.116 123.821 122.820 -0.191 0.000 1.883 299 A HA -0.107 4.212 4.320 -0.001 0.000 0.217 299 A C 2.596 180.133 177.584 -0.079 0.000 1.186 299 A CA 1.619 53.509 52.037 -0.245 0.000 0.624 299 A CB -0.876 17.802 19.000 -0.538 0.000 0.822 299 A HN 0.123 nan 8.150 nan 0.000 0.444 300 V N 0.384 120.291 119.914 -0.012 0.000 2.307 300 V HA -0.217 3.903 4.120 -0.001 0.000 0.245 300 V C 2.738 178.824 176.094 -0.014 0.000 1.045 300 V CA 2.054 64.377 62.300 0.038 0.000 1.024 300 V CB -0.843 30.991 31.823 0.019 0.000 0.651 300 V HN 0.633 nan 8.190 nan 0.000 0.449 301 R N 0.409 120.875 120.500 -0.057 0.000 2.105 301 R HA -0.200 4.140 4.340 -0.001 0.000 0.239 301 R C 1.868 178.136 176.300 -0.054 0.000 1.135 301 R CA 2.146 58.210 56.100 -0.060 0.000 0.967 301 R CB -0.720 29.548 30.300 -0.054 0.000 0.861 301 R HN 0.500 nan 8.270 nan 0.000 0.442 302 D N -0.105 120.262 120.400 -0.055 0.000 2.144 302 D HA -0.090 4.549 4.640 -0.001 0.000 0.200 302 D C 1.929 178.195 176.300 -0.057 0.000 0.978 302 D CA 0.983 54.947 54.000 -0.059 0.000 0.833 302 D CB -0.000 40.758 40.800 -0.069 0.000 0.961 302 D HN 0.081 nan 8.370 nan 0.000 0.470 303 V N 0.995 120.891 119.914 -0.029 0.000 2.667 303 V HA -0.123 3.996 4.120 -0.001 0.000 0.252 303 V C 2.392 178.499 176.094 0.021 0.000 1.065 303 V CA 0.723 63.004 62.300 -0.031 0.000 1.083 303 V CB -0.175 31.677 31.823 0.049 0.000 0.692 303 V HN 0.187 nan 8.190 nan 0.000 0.468 304 I N -0.107 120.478 120.570 0.026 0.000 2.315 304 I HA -0.246 3.923 4.170 -0.001 0.000 0.248 304 I C 2.619 178.671 176.117 -0.110 0.000 1.117 304 I CA 1.402 62.701 61.300 -0.003 0.000 1.404 304 I CB -0.223 37.721 38.000 -0.093 0.000 1.071 304 I HN 0.341 nan 8.210 nan 0.000 0.419 305 Q N 1.457 121.199 119.800 -0.096 0.000 2.050 305 Q HA -0.175 4.164 4.340 -0.001 0.000 0.202 305 Q C 2.206 178.173 176.000 -0.054 0.000 0.980 305 Q CA 2.415 58.162 55.803 -0.092 0.000 0.840 305 Q CB -0.366 28.328 28.738 -0.073 0.000 0.898 305 Q HN 0.460 nan 8.270 nan 0.000 0.424 306 A N -0.528 122.261 122.820 -0.051 0.000 1.908 306 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 306 A C 2.283 179.868 177.584 0.001 0.000 1.181 306 A CA 1.802 53.809 52.037 -0.051 0.000 0.627 306 A CB -0.835 18.091 19.000 -0.123 0.000 0.818 306 A HN 0.295 nan 8.150 nan 0.000 0.445 307 V N -0.726 119.224 119.914 0.059 0.000 2.379 307 V HA -0.156 3.963 4.120 -0.001 0.000 0.245 307 V C 2.766 178.973 176.094 0.188 0.000 1.044 307 V CA 2.111 64.503 62.300 0.154 0.000 1.036 307 V CB -0.536 31.458 31.823 0.284 0.000 0.664 307 V HN 0.663 nan 8.190 nan 0.000 0.453 308 S N -0.045 115.744 115.700 0.148 0.000 2.399 308 S HA -0.232 4.237 4.470 -0.001 0.000 0.231 308 S C 1.653 176.288 174.600 0.058 0.000 1.022 308 S CA 1.678 59.937 58.200 0.098 0.000 0.983 308 S CB -0.473 62.665 63.200 -0.103 0.000 0.803 308 S HN 0.623 nan 8.310 nan 0.000 0.480 309 D N 0.793 121.209 120.400 0.028 0.000 2.351 309 D HA -0.024 4.615 4.640 -0.001 0.000 0.216 309 D C 1.804 178.122 176.300 0.030 0.000 0.968 309 D CA 0.478 54.487 54.000 0.016 0.000 0.899 309 D CB -0.243 40.555 40.800 -0.002 0.000 0.907 309 D HN 0.308 nan 8.370 nan 0.000 0.514 310 V N -0.159 119.786 119.914 0.052 0.000 2.626 310 V HA 0.068 4.188 4.120 -0.001 0.000 0.252 310 V C 1.573 177.695 176.094 0.047 0.000 1.067 310 V CA 1.313 63.644 62.300 0.051 0.000 1.081 310 V CB -0.724 31.142 31.823 0.072 0.000 0.686 310 V HN 0.443 nan 8.190 nan 0.000 0.468 311 G N -0.447 108.388 108.800 0.058 0.000 2.378 311 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.198 311 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.198 311 G C 0.313 175.253 174.900 0.066 0.000 1.223 311 G CA 0.064 45.194 45.100 0.050 0.000 1.088 311 G HN 0.191 nan 8.290 nan 0.000 0.530 312 E N 0.210 120.442 120.200 0.052 0.000 2.209 312 E HA -0.072 4.277 4.350 -0.001 0.000 0.196 312 E C 2.788 179.423 176.600 0.058 0.000 0.993 312 E CA 1.390 57.824 56.400 0.056 0.000 0.819 312 E CB -0.173 29.551 29.700 0.040 0.000 0.745 312 E HN 0.761 nan 8.360 nan 0.000 0.477 313 A N 1.584 124.436 122.820 0.053 0.000 2.015 313 A HA -0.012 4.307 4.320 -0.001 0.000 0.219 313 A C 1.716 179.339 177.584 0.065 0.000 1.163 313 A CA 0.980 53.048 52.037 0.052 0.000 0.646 313 A CB -0.455 18.573 19.000 0.047 0.000 0.806 313 A HN 0.210 nan 8.150 nan 0.000 0.448 314 G N 0.507 109.361 108.800 0.090 0.000 2.439 314 G HA2 0.399 4.358 3.960 -0.001 0.000 0.298 314 G HA3 0.399 4.358 3.960 -0.001 0.000 0.298 314 G C 0.700 175.645 174.900 0.076 0.000 1.044 314 G CA 0.128 45.298 45.100 0.116 0.000 1.168 314 G HN 0.675 nan 8.290 nan 0.000 0.433 315 I N 0.876 121.407 120.570 -0.066 0.000 3.645 315 I HA 0.520 4.689 4.170 -0.001 0.000 0.300 315 I C 0.838 176.506 176.117 -0.749 0.000 1.260 315 I CA 0.135 61.291 61.300 -0.240 0.000 1.365 315 I CB 0.380 38.301 38.000 -0.131 0.000 1.077 315 I HN 0.494 nan 8.210 nan 0.000 0.439 316 G N 0.387 108.686 108.800 -0.834 0.000 2.320 316 G HA2 0.474 4.433 3.960 -0.001 0.000 0.296 316 G HA3 0.474 4.433 3.960 -0.001 0.000 0.296 316 G C -1.852 172.828 174.900 -0.366 0.000 1.306 316 G CA -0.385 43.971 45.100 -1.239 0.000 0.836 316 G HN -0.078 nan 8.290 nan 0.000 0.517 317 V N 0.021 119.832 119.914 -0.171 0.000 2.733 317 V HA 0.636 4.755 4.120 -0.001 0.000 0.306 317 V C -1.365 174.767 176.094 0.064 0.000 1.084 317 V CA -0.614 61.769 62.300 0.139 0.000 0.905 317 V CB 1.713 33.738 31.823 0.336 0.000 1.010 317 V HN 0.628 nan 8.190 nan 0.000 0.424 318 F N 3.595 123.613 119.950 0.113 0.000 2.444 318 F HA 0.518 5.044 4.527 -0.002 0.000 0.342 318 F C -0.272 175.696 175.800 0.279 0.000 1.121 318 F CA -0.645 57.452 58.000 0.161 0.000 0.997 318 F CB 1.383 40.433 39.000 0.083 0.000 1.130 318 F HN 0.506 nan 8.300 nan 0.000 0.454 319 Y N 3.327 123.880 120.300 0.421 0.000 2.336 319 Y HA 0.182 4.731 4.550 -0.001 0.000 0.335 319 Y C -0.735 175.446 175.900 0.469 0.000 1.046 319 Y CA -1.130 57.229 58.100 0.431 0.000 1.198 319 Y CB 0.513 39.254 38.460 0.467 0.000 1.182 319 Y HN 0.638 nan 8.280 nan 0.000 0.502 320 W N 7.840 129.272 121.300 0.219 0.000 2.335 320 W HA 0.301 4.960 4.660 -0.002 0.000 0.306 320 W C -0.343 176.493 176.519 0.529 0.000 1.216 320 W CA -0.587 56.982 57.345 0.374 0.000 1.237 320 W CB 0.232 29.922 29.460 0.383 0.000 1.243 320 W HN 0.655 nan 8.180 nan 0.000 0.493 321 E N 5.469 125.565 120.200 -0.174 0.000 2.393 321 E HA -0.211 4.139 4.350 -0.001 0.000 0.169 321 E C -1.915 174.850 176.600 0.276 0.000 1.591 321 E CA 0.608 56.914 56.400 -0.157 0.000 0.661 321 E CB -0.788 28.597 29.700 -0.525 0.000 1.097 321 E HN 0.494 nan 8.360 nan 0.000 0.356 322 P HA 0.108 nan 4.420 nan 0.000 0.253 322 P C 0.294 177.786 177.300 0.320 0.000 1.260 322 P CA 0.615 63.881 63.100 0.276 0.000 0.800 322 P CB 0.562 32.308 31.700 0.077 0.000 1.162 323 A N -1.196 121.759 122.820 0.224 0.000 2.579 323 A HA 0.196 4.515 4.320 -0.001 0.000 0.254 323 A C -0.357 177.413 177.584 0.309 0.000 0.873 323 A CA -0.416 51.746 52.037 0.208 0.000 1.106 323 A CB -0.670 18.148 19.000 -0.303 0.000 1.222 323 A HN 0.097 nan 8.150 nan 0.000 0.470 324 W N 3.281 124.684 121.300 0.172 0.000 1.603 324 W HA 0.390 5.049 4.660 -0.001 0.000 0.392 324 W C 0.153 176.818 176.519 0.244 0.000 0.661 324 W CA -1.519 55.928 57.345 0.170 0.000 2.021 324 W CB -0.413 29.103 29.460 0.093 0.000 1.759 324 W HN 0.482 nan 8.180 nan 0.000 0.334 325 I N 1.664 122.567 120.570 0.554 0.000 2.886 325 I HA 0.440 4.609 4.170 -0.001 0.000 0.299 325 I C -1.625 174.733 176.117 0.402 0.000 1.044 325 I CA -2.257 59.319 61.300 0.461 0.000 1.310 325 I CB 0.224 38.443 38.000 0.364 0.000 1.441 325 I HN -0.085 nan 8.210 nan 0.000 0.578 326 P HA -0.039 nan 4.420 nan 0.000 0.269 326 P C 0.740 178.180 177.300 0.233 0.000 1.209 326 P CA -0.171 63.083 63.100 0.257 0.000 0.776 326 P CB 1.279 33.033 31.700 0.090 0.000 0.876 327 V N -0.173 119.911 119.914 0.284 0.000 3.406 327 V HA 0.397 4.516 4.120 -0.001 0.000 0.263 327 V C 0.783 176.920 176.094 0.072 0.000 1.172 327 V CA 1.114 63.526 62.300 0.187 0.000 1.140 327 V CB -0.837 31.122 31.823 0.226 0.000 0.784 327 V HN 0.781 nan 8.190 nan 0.000 0.467 328 G N -0.862 107.969 108.800 0.051 0.000 2.523 328 G HA2 0.534 4.493 3.960 -0.001 0.000 0.291 328 G HA3 0.534 4.493 3.960 -0.001 0.000 0.291 328 G C -3.611 171.240 174.900 -0.081 0.000 1.450 328 G CA -1.076 44.000 45.100 -0.039 0.000 0.790 328 G HN 0.046 nan 8.290 nan 0.000 0.496 329 P HA 0.303 nan 4.420 nan 0.000 0.269 329 P C 1.007 178.161 177.300 -0.244 0.000 1.215 329 P CA 0.571 63.537 63.100 -0.223 0.000 0.780 329 P CB 1.128 32.623 31.700 -0.341 0.000 0.898 330 A N 2.999 125.736 122.820 -0.138 0.000 1.940 330 A HA -0.243 4.076 4.320 -0.001 0.000 0.219 330 A C 1.830 179.396 177.584 -0.030 0.000 1.176 330 A CA 1.780 53.783 52.037 -0.056 0.000 0.631 330 A CB -1.653 17.330 19.000 -0.029 0.000 0.814 330 A HN 0.797 nan 8.150 nan 0.000 0.446 331 H N -1.010 118.051 119.070 -0.015 0.000 2.545 331 H HA 0.069 4.625 4.556 -0.001 0.000 0.282 331 H C 0.698 176.017 175.328 -0.015 0.000 1.020 331 H CA 1.017 57.059 56.048 -0.010 0.000 1.243 331 H CB -0.257 29.500 29.762 -0.008 0.000 1.377 331 H HN 0.471 nan 8.280 nan 0.000 0.581 332 R N 1.088 121.369 120.500 -0.365 0.000 2.893 332 R HA 0.207 4.546 4.340 -0.001 0.000 0.317 332 R C 1.621 177.811 176.300 -0.185 0.000 1.239 332 R CA -0.262 55.688 56.100 -0.251 0.000 1.128 332 R CB 0.269 30.370 30.300 -0.331 0.000 1.377 332 R HN 0.255 nan 8.270 nan 0.000 0.583 333 L N 0.962 122.119 121.223 -0.109 0.000 1.978 333 L HA -0.275 4.064 4.340 -0.001 0.000 0.218 333 L C 1.830 178.597 176.870 -0.173 0.000 1.075 333 L CA 1.692 56.477 54.840 -0.092 0.000 0.767 333 L CB 0.054 42.127 42.059 0.023 0.000 0.890 333 L HN 0.301 nan 8.230 nan 0.000 0.434 334 E N -0.054 120.088 120.200 -0.097 0.000 2.160 334 E HA -0.215 4.135 4.350 -0.001 0.000 0.195 334 E C 2.124 178.635 176.600 -0.147 0.000 0.991 334 E CA 0.950 57.296 56.400 -0.090 0.000 0.810 334 E CB -0.161 29.518 29.700 -0.036 0.000 0.742 334 E HN 0.448 nan 8.360 nan 0.000 0.466 335 K N 0.771 121.073 120.400 -0.163 0.000 2.057 335 K HA -0.041 4.278 4.320 -0.001 0.000 0.206 335 K C 1.758 178.186 176.600 -0.287 0.000 1.050 335 K CA 0.551 56.738 56.287 -0.167 0.000 0.935 335 K CB -0.304 32.116 32.500 -0.132 0.000 0.715 335 K HN 0.070 nan 8.250 nan 0.000 0.439 336 N N 1.488 119.912 118.700 -0.458 0.000 2.104 336 N HA -0.139 4.601 4.740 -0.001 0.000 0.190 336 N C 1.595 176.328 175.510 -1.295 0.000 1.024 336 N CA 1.145 53.669 53.050 -0.877 0.000 0.853 336 N CB -0.188 37.664 38.487 -1.059 0.000 1.008 336 N HN 0.252 nan 8.380 nan 0.000 0.424 337 K N 0.716 120.545 120.400 -0.952 0.000 2.152 337 K HA -0.039 4.280 4.320 -0.001 0.000 0.206 337 K C 2.010 178.534 176.600 -0.125 0.000 1.048 337 K CA 1.175 57.237 56.287 -0.375 0.000 0.933 337 K CB -0.138 32.345 32.500 -0.029 0.000 0.721 337 K HN 0.164 nan 8.250 nan 0.000 0.447 338 A N 1.410 124.130 122.820 -0.166 0.000 1.902 338 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 338 A C 2.108 179.680 177.584 -0.020 0.000 1.181 338 A CA 1.268 53.269 52.037 -0.061 0.000 0.623 338 A CB -0.553 18.410 19.000 -0.061 0.000 0.818 338 A HN 0.153 nan 8.150 nan 0.000 0.443 339 L N -1.965 119.225 121.223 -0.054 0.000 2.056 339 L HA -0.179 4.160 4.340 -0.001 0.000 0.207 339 L C 2.744 179.791 176.870 0.294 0.000 1.078 339 L CA 0.903 55.828 54.840 0.140 0.000 0.749 339 L CB -0.611 41.509 42.059 0.101 0.000 0.901 339 L HN 0.548 nan 8.230 nan 0.000 0.433 340 W N 0.704 122.116 121.300 0.187 0.000 2.335 340 W HA -0.189 4.470 4.660 -0.002 0.000 0.311 340 W C 2.588 179.203 176.519 0.160 0.000 1.213 340 W CA 1.016 58.478 57.345 0.195 0.000 1.274 340 W CB -0.941 28.620 29.460 0.169 0.000 1.148 340 W HN 0.193 nan 8.180 nan 0.000 0.498 341 E N -0.335 120.076 120.200 0.351 0.000 2.106 341 E HA -0.124 4.225 4.350 -0.001 0.000 0.192 341 E C 2.141 178.849 176.600 0.179 0.000 0.984 341 E CA 2.119 58.660 56.400 0.235 0.000 0.806 341 E CB -0.331 29.460 29.700 0.153 0.000 0.750 341 E HN 0.004 nan 8.360 nan 0.000 0.458 342 T N -1.011 113.563 114.554 0.034 0.000 2.852 342 T HA -0.051 4.298 4.350 -0.001 0.000 0.256 342 T C 0.828 175.345 174.700 -0.305 0.000 1.038 342 T CA 1.095 63.059 62.100 -0.226 0.000 1.141 342 T CB -0.249 68.302 68.868 -0.529 0.000 0.869 342 T HN 0.189 nan 8.240 nan 0.000 0.439 343 Y N 0.505 120.896 120.300 0.152 0.000 2.458 343 Y HA 0.436 4.985 4.550 -0.001 0.000 0.256 343 Y C 1.764 177.768 175.900 0.174 0.000 1.159 343 Y CA -0.647 57.540 58.100 0.144 0.000 1.261 343 Y CB -0.173 38.370 38.460 0.137 0.000 1.119 343 Y HN 0.297 nan 8.280 nan 0.000 0.524 344 G N 0.687 109.678 108.800 0.318 0.000 2.305 344 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.287 344 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.287 344 G C 0.923 176.045 174.900 0.370 0.000 1.036 344 G CA 0.720 46.002 45.100 0.302 0.000 0.887 344 G HN 0.482 nan 8.290 nan 0.000 0.505 345 S N -1.244 114.730 115.700 0.456 0.000 2.631 345 S HA 0.510 4.980 4.470 -0.001 0.000 0.217 345 S C 1.281 176.259 174.600 0.631 0.000 0.958 345 S CA 0.577 59.067 58.200 0.484 0.000 0.920 345 S CB 0.884 64.366 63.200 0.469 0.000 0.776 345 S HN 1.425 nan 8.310 nan 0.000 0.517 346 G N 0.573 109.650 108.800 0.462 0.000 2.705 346 G HA2 0.418 4.377 3.960 -0.001 0.000 0.299 346 G HA3 0.418 4.377 3.960 -0.001 0.000 0.299 346 G C 0.513 175.692 174.900 0.465 0.000 1.315 346 G CA -0.632 44.529 45.100 0.102 0.000 1.045 346 G HN 0.453 nan 8.290 nan 0.000 0.517 347 W N -0.391 120.965 121.300 0.094 0.000 2.519 347 W HA 0.459 5.118 4.660 -0.001 0.000 0.266 347 W C -0.072 176.846 176.519 0.665 0.000 1.253 347 W CA 0.628 58.221 57.345 0.414 0.000 1.274 347 W CB -0.455 28.969 29.460 -0.060 0.000 1.114 347 W HN 0.746 nan 8.180 nan 0.000 0.596 348 A N 1.027 123.577 122.820 -0.449 0.000 2.599 348 A HA 0.497 4.817 4.320 -0.001 0.000 0.294 348 A C -0.499 176.964 177.584 -0.202 0.000 1.055 348 A CA -0.054 51.753 52.037 -0.384 0.000 0.683 348 A CB 0.718 18.985 19.000 -1.222 0.000 1.278 348 A HN 0.168 nan 8.150 nan 0.000 0.412 349 T N -1.443 113.045 114.554 -0.110 0.000 2.952 349 T HA 0.578 4.927 4.350 -0.001 0.000 0.286 349 T C 1.326 175.715 174.700 -0.517 0.000 1.024 349 T CA 0.267 62.291 62.100 -0.127 0.000 1.029 349 T CB 1.346 70.254 68.868 0.067 0.000 1.094 349 T HN 1.772 nan 8.240 nan 0.000 0.515 350 S N -0.022 115.031 115.700 -1.079 0.000 2.442 350 S HA -0.156 4.313 4.470 -0.001 0.000 0.236 350 S C 1.455 175.578 174.600 -0.796 0.000 1.007 350 S CA 0.607 57.888 58.200 -1.531 0.000 0.965 350 S CB -1.164 61.090 63.200 -1.576 0.000 0.773 350 S HN 0.737 nan 8.310 nan 0.000 0.504 351 Y N 1.885 121.943 120.300 -0.403 0.000 2.569 351 Y HA 0.249 4.799 4.550 -0.001 0.000 0.293 351 Y C 2.508 178.220 175.900 -0.313 0.000 1.144 351 Y CA 0.155 58.108 58.100 -0.246 0.000 1.321 351 Y CB -0.705 37.684 38.460 -0.119 0.000 0.982 351 Y HN 0.455 nan 8.280 nan 0.000 0.558 352 A N -0.414 122.158 122.820 -0.413 0.000 2.218 352 A HA 0.289 4.608 4.320 -0.001 0.000 0.209 352 A C 2.325 179.592 177.584 -0.527 0.000 1.168 352 A CA 0.706 52.216 52.037 -0.877 0.000 0.804 352 A CB -0.696 17.694 19.000 -1.017 0.000 0.834 352 A HN 0.325 nan 8.150 nan 0.000 0.482 353 A N 1.422 124.047 122.820 -0.324 0.000 1.986 353 A HA -0.228 4.091 4.320 -0.001 0.000 0.220 353 A C 1.908 179.405 177.584 -0.145 0.000 1.171 353 A CA 1.779 53.702 52.037 -0.190 0.000 0.640 353 A CB -0.538 18.358 19.000 -0.174 0.000 0.811 353 A HN 0.804 nan 8.150 nan 0.000 0.451 354 E N -2.166 117.947 120.200 -0.145 0.000 2.072 354 E HA -0.240 4.109 4.350 -0.001 0.000 0.191 354 E C 1.923 178.502 176.600 -0.034 0.000 0.985 354 E CA 1.482 57.845 56.400 -0.062 0.000 0.801 354 E CB -0.502 29.198 29.700 -0.000 0.000 0.750 354 E HN 0.670 nan 8.360 nan 0.000 0.452 355 Y N 1.292 121.420 120.300 -0.286 0.000 2.269 355 Y HA 0.041 4.590 4.550 -0.001 0.000 0.294 355 Y C 0.311 176.127 175.900 -0.140 0.000 1.120 355 Y CA 1.242 59.203 58.100 -0.231 0.000 1.159 355 Y CB 0.637 38.837 38.460 -0.433 0.000 1.024 355 Y HN 0.038 nan 8.280 nan 0.000 0.532 356 D N 0.036 120.401 120.400 -0.057 0.000 2.468 356 D HA 0.207 4.846 4.640 -0.001 0.000 0.272 356 D C -2.189 174.114 176.300 0.005 0.000 1.221 356 D CA -2.218 51.785 54.000 0.005 0.000 0.860 356 D CB 0.993 41.912 40.800 0.198 0.000 1.190 356 D HN 0.030 nan 8.370 nan 0.000 0.509 357 P HA -0.098 nan 4.420 nan 0.000 0.219 357 P C 1.014 178.302 177.300 -0.021 0.000 1.150 357 P CA 0.708 63.787 63.100 -0.036 0.000 0.814 357 P CB 0.657 32.327 31.700 -0.050 0.000 0.787 358 E N -0.025 120.176 120.200 0.000 0.000 2.106 358 E HA -0.146 4.204 4.350 -0.001 0.000 0.192 358 E C 1.504 178.138 176.600 0.056 0.000 0.984 358 E CA 1.231 57.638 56.400 0.012 0.000 0.806 358 E CB -0.305 29.409 29.700 0.022 0.000 0.750 358 E HN 0.320 nan 8.360 nan 0.000 0.458 359 D N -0.662 119.821 120.400 0.140 0.000 3.154 359 D HA 0.158 4.797 4.640 -0.001 0.000 0.278 359 D C 1.746 178.298 176.300 0.420 0.000 1.460 359 D CA 1.272 55.446 54.000 0.289 0.000 1.114 359 D CB -0.274 40.706 40.800 0.299 0.000 1.151 359 D HN -0.019 nan 8.370 nan 0.000 0.376 360 A N 0.418 123.534 122.820 0.492 0.000 1.940 360 A HA 0.010 4.330 4.320 -0.001 0.000 0.219 360 A C 2.263 180.002 177.584 0.258 0.000 1.176 360 A CA 2.236 54.528 52.037 0.424 0.000 0.631 360 A CB -1.440 17.736 19.000 0.294 0.000 0.814 360 A HN 0.381 nan 8.150 nan 0.000 0.446 361 G N 0.375 109.253 108.800 0.131 0.000 2.475 361 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.220 361 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.220 361 G C 1.479 176.442 174.900 0.105 0.000 1.125 361 G CA 1.318 46.457 45.100 0.065 0.000 0.755 361 G HN 0.763 nan 8.290 nan 0.000 0.565 362 K N -1.758 118.573 120.400 -0.114 0.000 2.402 362 K HA 0.215 4.535 4.320 -0.001 0.000 0.203 362 K C 0.904 177.113 176.600 -0.651 0.000 1.077 362 K CA -0.418 55.583 56.287 -0.476 0.000 1.051 362 K CB 0.133 32.126 32.500 -0.844 0.000 0.907 362 K HN 0.483 nan 8.250 nan 0.000 0.554 363 W N 2.195 123.606 121.300 0.186 0.000 2.684 363 W HA 0.295 4.954 4.660 -0.001 0.000 0.381 363 W C -0.208 176.561 176.519 0.415 0.000 0.975 363 W CA -1.411 56.074 57.345 0.234 0.000 1.789 363 W CB 0.422 30.057 29.460 0.291 0.000 1.161 363 W HN -0.093 nan 8.180 nan 0.000 0.564 364 F N 1.226 121.392 119.950 0.359 0.000 2.595 364 F HA 0.629 5.155 4.527 -0.001 0.000 0.359 364 F C 0.633 176.433 175.800 -0.000 0.000 1.147 364 F CA 0.622 58.578 58.000 -0.074 0.000 1.341 364 F CB -0.025 38.854 39.000 -0.201 0.000 1.104 364 F HN -0.027 nan 8.300 nan 0.000 0.603 365 G N 1.550 110.223 108.800 -0.211 0.000 2.552 365 G HA2 0.440 4.399 3.960 -0.001 0.000 0.137 365 G HA3 0.440 4.399 3.960 -0.001 0.000 0.137 365 G C -0.264 173.928 174.900 -1.180 0.000 1.135 365 G CA -0.233 44.585 45.100 -0.470 0.000 1.047 365 G HN 1.078 nan 8.290 nan 0.000 0.501 366 G N -0.494 106.970 108.800 -2.228 0.000 2.714 366 G HA2 0.491 4.450 3.960 -0.001 0.000 0.197 366 G HA3 0.491 4.450 3.960 -0.001 0.000 0.197 366 G C 0.274 174.631 174.900 -0.905 0.000 1.449 366 G CA 0.959 44.680 45.100 -2.297 0.000 1.065 366 G HN 1.370 nan 8.290 nan 0.000 0.575 367 S N -0.788 114.575 115.700 -0.561 0.000 2.545 367 S HA 0.450 4.920 4.470 -0.001 0.000 0.275 367 S C 0.949 175.355 174.600 -0.324 0.000 1.299 367 S CA 0.207 58.038 58.200 -0.615 0.000 1.048 367 S CB 1.115 64.026 63.200 -0.482 0.000 0.938 367 S HN 1.019 nan 8.310 nan 0.000 0.496 368 A N 3.534 126.106 122.820 -0.414 0.000 2.348 368 A HA 0.334 4.653 4.320 -0.001 0.000 0.224 368 A C 0.952 178.416 177.584 -0.201 0.000 1.227 368 A CA 0.348 52.229 52.037 -0.259 0.000 0.885 368 A CB -0.039 18.744 19.000 -0.361 0.000 0.933 368 A HN 1.465 nan 8.150 nan 0.000 0.506 369 V N -2.819 116.987 119.914 -0.180 0.000 3.111 369 V HA 0.154 4.273 4.120 -0.001 0.000 0.343 369 V C 0.679 176.864 176.094 0.151 0.000 1.417 369 V CA 0.502 62.812 62.300 0.018 0.000 1.142 369 V CB -0.508 31.398 31.823 0.140 0.000 1.114 369 V HN 0.359 nan 8.190 nan 0.000 0.520 370 D N 1.927 122.412 120.400 0.141 0.000 2.221 370 D HA -0.254 4.385 4.640 -0.001 0.000 0.204 370 D C 1.519 178.089 176.300 0.451 0.000 0.982 370 D CA 1.811 56.017 54.000 0.344 0.000 0.857 370 D CB -0.488 40.510 40.800 0.329 0.000 0.934 370 D HN 0.630 nan 8.370 nan 0.000 0.475 371 N N 0.169 119.025 118.700 0.261 0.000 2.383 371 N HA -0.099 4.641 4.740 -0.001 0.000 0.192 371 N C 0.608 176.163 175.510 0.076 0.000 1.141 371 N CA 0.243 53.309 53.050 0.028 0.000 0.851 371 N CB -0.072 38.358 38.487 -0.095 0.000 0.976 371 N HN 0.372 nan 8.380 nan 0.000 0.465 372 Q N -0.357 119.634 119.800 0.318 0.000 2.155 372 Q HA 0.392 4.731 4.340 -0.001 0.000 0.220 372 Q C -0.160 176.188 176.000 0.580 0.000 0.819 372 Q CA -0.420 55.658 55.803 0.458 0.000 1.032 372 Q CB 1.202 30.189 28.738 0.415 0.000 1.151 372 Q HN 0.390 nan 8.270 nan 0.000 0.487 373 A N 0.441 123.593 122.820 0.552 0.000 2.272 373 A HA 0.371 4.690 4.320 -0.001 0.000 0.275 373 A C 0.530 178.239 177.584 0.208 0.000 1.096 373 A CA -0.267 52.032 52.037 0.437 0.000 0.822 373 A CB 0.387 19.675 19.000 0.480 0.000 1.088 373 A HN 0.418 nan 8.150 nan 0.000 0.495 374 L N -0.341 120.944 121.223 0.102 0.000 2.700 374 L HA 0.289 4.628 4.340 -0.001 0.000 0.234 374 L C -1.025 175.629 176.870 -0.359 0.000 1.156 374 L CA 0.145 54.864 54.840 -0.202 0.000 0.946 374 L CB -0.367 41.516 42.059 -0.293 0.000 1.216 374 L HN 0.533 nan 8.230 nan 0.000 0.493 375 F N -0.405 119.494 119.950 -0.085 0.000 2.577 375 F HA 0.315 4.841 4.527 -0.002 0.000 0.318 375 F C 0.380 176.112 175.800 -0.114 0.000 1.065 375 F CA -1.603 56.382 58.000 -0.025 0.000 0.929 375 F CB 1.196 40.317 39.000 0.202 0.000 1.237 375 F HN -0.064 nan 8.300 nan 0.000 0.468 376 D N 0.025 120.451 120.400 0.044 0.000 2.414 376 D HA 0.084 4.723 4.640 -0.001 0.000 0.251 376 D C 0.710 177.090 176.300 0.133 0.000 1.252 376 D CA -0.235 53.728 54.000 -0.061 0.000 0.999 376 D CB 0.254 41.003 40.800 -0.085 0.000 1.093 376 D HN 0.267 nan 8.370 nan 0.000 0.515 377 F N -0.918 119.165 119.950 0.222 0.000 2.449 377 F HA -0.008 4.518 4.527 -0.001 0.000 0.299 377 F C 1.801 177.659 175.800 0.097 0.000 1.092 377 F CA 0.741 58.844 58.000 0.171 0.000 1.446 377 F CB -0.551 38.540 39.000 0.151 0.000 1.084 377 F HN 0.216 nan 8.300 nan 0.000 0.567 378 K N -0.515 120.021 120.400 0.226 0.000 2.373 378 K HA 0.335 4.654 4.320 -0.001 0.000 0.202 378 K C 1.428 178.087 176.600 0.098 0.000 1.025 378 K CA 0.698 57.059 56.287 0.122 0.000 1.115 378 K CB 0.352 32.891 32.500 0.066 0.000 0.858 378 K HN 0.257 nan 8.250 nan 0.000 0.525 379 G N 2.343 111.199 108.800 0.094 0.000 2.141 379 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.242 379 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.242 379 G C -0.152 175.037 174.900 0.481 0.000 0.982 379 G CA -0.189 44.956 45.100 0.076 0.000 0.662 379 G HN 0.274 nan 8.290 nan 0.000 0.527 380 R N 1.229 121.929 120.500 0.333 0.000 2.349 380 R HA 0.427 4.766 4.340 -0.001 0.000 0.299 380 R C -2.378 174.047 176.300 0.209 0.000 1.027 380 R CA -1.715 54.540 56.100 0.259 0.000 0.958 380 R CB 1.246 31.570 30.300 0.041 0.000 1.047 380 R HN 0.156 nan 8.270 nan 0.000 0.468 381 P HA 0.021 nan 4.420 nan 0.000 0.271 381 P C -0.384 176.715 177.300 -0.334 0.000 1.220 381 P CA 0.167 63.008 63.100 -0.431 0.000 0.768 381 P CB 0.698 32.172 31.700 -0.377 0.000 0.848 382 L N 6.150 127.109 121.223 -0.440 0.000 2.453 382 L HA 0.201 4.540 4.340 -0.001 0.000 0.261 382 L C -0.593 176.059 176.870 -0.363 0.000 1.179 382 L CA -1.917 52.693 54.840 -0.383 0.000 0.813 382 L CB 0.348 42.112 42.059 -0.492 0.000 1.110 382 L HN 0.250 nan 8.230 nan 0.000 0.466 383 P HA -0.139 nan 4.420 nan 0.000 0.222 383 P C 1.294 178.349 177.300 -0.409 0.000 1.147 383 P CA 1.144 63.978 63.100 -0.443 0.000 0.790 383 P CB 0.074 31.560 31.700 -0.356 0.000 0.780 384 S N -0.239 115.274 115.700 -0.311 0.000 2.469 384 S HA -0.123 4.346 4.470 -0.001 0.000 0.238 384 S C 1.883 176.295 174.600 -0.313 0.000 0.998 384 S CA 0.575 58.613 58.200 -0.271 0.000 0.957 384 S CB -1.526 61.551 63.200 -0.205 0.000 0.764 384 S HN 0.020 nan 8.310 nan 0.000 0.514 385 L N 2.181 123.222 121.223 -0.302 0.000 2.261 385 L HA -0.050 4.289 4.340 -0.001 0.000 0.216 385 L C 2.057 178.841 176.870 -0.142 0.000 1.114 385 L CA 1.692 56.389 54.840 -0.238 0.000 0.777 385 L CB -0.979 40.913 42.059 -0.277 0.000 0.910 385 L HN 0.444 nan 8.230 nan 0.000 0.440 386 H N -2.131 116.685 119.070 -0.423 0.000 2.559 386 H HA -0.056 4.500 4.556 -0.001 0.000 0.273 386 H C 2.220 177.145 175.328 -0.673 0.000 1.000 386 H CA 0.674 56.352 56.048 -0.617 0.000 1.195 386 H CB 0.360 29.520 29.762 -1.004 0.000 1.368 386 H HN 0.334 nan 8.280 nan 0.000 0.592 387 V N 0.618 120.285 119.914 -0.412 0.000 2.490 387 V HA -0.265 3.854 4.120 -0.001 0.000 0.250 387 V C 1.771 177.709 176.094 -0.259 0.000 1.061 387 V CA 1.543 63.629 62.300 -0.357 0.000 1.064 387 V CB -0.620 30.954 31.823 -0.414 0.000 0.670 387 V HN 0.224 nan 8.190 nan 0.000 0.461 388 F N 0.306 120.203 119.950 -0.089 0.000 2.161 388 F HA -0.170 4.357 4.527 -0.001 0.000 0.300 388 F C 2.557 178.342 175.800 -0.026 0.000 1.089 388 F CA 2.186 60.162 58.000 -0.040 0.000 1.282 388 F CB -0.684 38.288 39.000 -0.045 0.000 1.010 388 F HN 0.238 nan 8.300 nan 0.000 0.485 389 Q N -1.197 118.666 119.800 0.104 0.000 2.123 389 Q HA -0.144 4.195 4.340 -0.001 0.000 0.196 389 Q C 1.972 178.111 176.000 0.231 0.000 0.958 389 Q CA 0.947 56.819 55.803 0.115 0.000 0.841 389 Q CB -0.156 28.603 28.738 0.035 0.000 0.915 389 Q HN 0.344 nan 8.270 nan 0.000 0.455 390 Y N 0.190 120.478 120.300 -0.019 0.000 2.439 390 Y HA -0.121 4.428 4.550 -0.001 0.000 0.292 390 Y C 2.353 178.229 175.900 -0.039 0.000 1.130 390 Y CA 0.634 58.713 58.100 -0.035 0.000 1.254 390 Y CB -0.843 37.592 38.460 -0.042 0.000 1.000 390 Y HN 0.137 nan 8.280 nan 0.000 0.554 391 V N -2.242 117.739 119.914 0.112 0.000 2.594 391 V HA -0.181 3.938 4.120 -0.001 0.000 0.253 391 V C 1.707 177.802 176.094 0.002 0.000 1.069 391 V CA 2.025 64.338 62.300 0.023 0.000 1.082 391 V CB -0.350 31.453 31.823 -0.034 0.000 0.680 391 V HN 0.150 nan 8.190 nan 0.000 0.469 392 D N 1.414 121.833 120.400 0.031 0.000 2.123 392 D HA -0.078 4.561 4.640 -0.001 0.000 0.200 392 D C 2.396 178.703 176.300 0.011 0.000 0.976 392 D CA 2.354 56.364 54.000 0.016 0.000 0.831 392 D CB -0.019 40.803 40.800 0.037 0.000 0.974 392 D HN 0.761 nan 8.370 nan 0.000 0.469 393 T N -3.078 111.484 114.554 0.014 0.000 2.999 393 T HA 0.438 4.787 4.350 -0.001 0.000 0.247 393 T C 1.060 175.738 174.700 -0.037 0.000 1.012 393 T CA 0.579 62.674 62.100 -0.010 0.000 1.048 393 T CB 1.310 70.163 68.868 -0.025 0.000 1.020 393 T HN 0.303 nan 8.240 nan 0.000 0.478 394 G N 0.962 109.727 108.800 -0.057 0.000 2.663 394 G HA2 0.087 4.047 3.960 -0.001 0.000 0.686 394 G HA3 0.087 4.047 3.960 -0.001 0.000 0.686 394 G C -0.262 174.458 174.900 -0.299 0.000 1.288 394 G CA -0.396 44.649 45.100 -0.092 0.000 0.836 394 G HN 0.820 nan 8.290 nan 0.000 0.584 395 T N 1.580 115.924 114.554 -0.350 0.000 2.905 395 T HA 0.456 4.805 4.350 -0.001 0.000 0.299 395 T C -1.313 172.909 174.700 -0.798 0.000 1.024 395 T CA 0.248 61.953 62.100 -0.659 0.000 1.151 395 T CB 0.077 68.708 68.868 -0.394 0.000 0.987 395 T HN 0.531 nan 8.240 nan 0.000 0.535 396 P HA 0.277 nan 4.420 nan 0.000 0.272 396 P C -0.224 176.693 177.300 -0.638 0.000 1.230 396 P CA -0.341 62.409 63.100 -0.584 0.000 0.788 396 P CB 0.392 31.856 31.700 -0.393 0.000 0.949 397 F N 0.016 119.905 119.950 -0.102 0.000 2.536 397 F HA 0.435 4.961 4.527 -0.001 0.000 0.278 397 F C 1.480 177.252 175.800 -0.045 0.000 0.945 397 F CA 0.996 58.960 58.000 -0.061 0.000 1.244 397 F CB -0.352 38.624 39.000 -0.041 0.000 1.118 397 F HN 0.295 nan 8.300 nan 0.000 0.725 398 K N 0.000 120.507 120.400 0.178 0.000 2.780 398 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 398 K CA 0.000 nan 56.287 nan 0.000 0.838 398 K CB 0.000 nan 32.500 nan 0.000 1.064 398 K HN 0.000 nan 8.250 nan 0.000 0.543