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 3gu6_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVFRQENVDD YYDTGEELGS GVFAVVKKCR EKSTGLQYAA KFIKKRRTKS DATA SEQUENCE SRRGVSREDI EREVSILKEI QHPNVITLHE VYENKTDVIL ILELVAGGEL DATA SEQUENCE FDFLAEKESL TEEEATEFLK QILNGVYYLH SLQIAHFDLK PENIMLLDRN DATA SEQUENCE VPKPRIKIID FGLAHKIDFG NEFKNIFGTP EFVAPEIVNY EPLGLEADMW DATA SEQUENCE SIGVITYILL SGASPFLGDT KQETLANVSA VNYEFEDEYF SNTSALAKDF DATA SEQUENCE IRRLLVKDPK KRMTIQDSLQ HPWIKPXXXX XXXXXXXXXP QFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.268 174.700 -0.721 0.000 1.109 2 T CA 0.000 61.877 62.100 -0.371 0.000 1.349 2 T CB 0.000 68.689 68.868 -0.298 0.000 0.612 3 V N 0.814 120.363 119.914 -0.608 0.000 2.612 3 V HA 0.983 5.136 4.120 0.055 0.000 0.301 3 V C -0.973 174.723 176.094 -0.663 0.000 1.046 3 V CA -0.592 61.339 62.300 -0.616 0.000 0.946 3 V CB 0.828 32.487 31.823 -0.274 0.000 1.003 3 V HN 0.658 nan 8.190 nan 0.000 0.459 4 F N 1.221 121.129 119.950 -0.070 0.000 2.613 4 F HA 0.683 5.240 4.527 0.050 0.000 0.342 4 F C 0.866 176.588 175.800 -0.131 0.000 1.066 4 F CA -1.316 56.616 58.000 -0.113 0.000 1.002 4 F CB 1.001 39.940 39.000 -0.102 0.000 1.319 4 F HN 0.432 nan 8.300 nan 0.000 0.495 5 R N 0.764 121.247 120.500 -0.028 0.000 2.484 5 R HA 0.064 4.437 4.340 0.055 0.000 0.293 5 R C -0.027 176.287 176.300 0.023 0.000 1.023 5 R CA 0.230 56.234 56.100 -0.160 0.000 1.037 5 R CB 0.183 30.122 30.300 -0.602 0.000 0.951 5 R HN 0.716 nan 8.270 nan 0.000 0.418 6 Q N 1.321 121.166 119.800 0.076 0.000 2.219 6 Q HA 0.051 4.424 4.340 0.055 0.000 0.209 6 Q C -0.418 175.694 176.000 0.187 0.000 0.854 6 Q CA -0.011 55.876 55.803 0.140 0.000 0.960 6 Q CB 0.797 29.587 28.738 0.088 0.000 1.116 6 Q HN 0.569 nan 8.270 nan 0.000 0.500 7 E N 1.372 121.717 120.200 0.242 0.000 2.422 7 E HA -0.008 4.375 4.350 0.055 0.000 0.260 7 E C -0.120 176.682 176.600 0.337 0.000 1.108 7 E CA -0.268 56.318 56.400 0.309 0.000 0.943 7 E CB 0.414 30.374 29.700 0.433 0.000 0.961 7 E HN 0.041 nan 8.360 nan 0.000 0.443 8 N N 1.712 120.559 118.700 0.245 0.000 2.452 8 N HA -0.080 4.693 4.740 0.055 0.000 0.266 8 N C 0.640 176.237 175.510 0.145 0.000 1.209 8 N CA 0.150 53.298 53.050 0.163 0.000 0.929 8 N CB 1.393 39.942 38.487 0.103 0.000 1.063 8 N HN 0.334 nan 8.380 nan 0.000 0.472 9 V N 3.756 123.660 119.914 -0.017 0.000 2.469 9 V HA -0.206 3.947 4.120 0.055 0.000 0.251 9 V C 1.138 177.260 176.094 0.046 0.000 1.064 9 V CA 1.866 64.019 62.300 -0.245 0.000 1.066 9 V CB -0.243 31.342 31.823 -0.397 0.000 0.667 9 V HN 0.627 nan 8.190 nan 0.000 0.461 10 D N -0.073 120.368 120.400 0.067 0.000 2.310 10 D HA -0.114 4.559 4.640 0.055 0.000 0.212 10 D C 1.620 177.927 176.300 0.011 0.000 0.965 10 D CA 1.106 55.147 54.000 0.069 0.000 0.879 10 D CB -0.225 40.609 40.800 0.057 0.000 0.921 10 D HN 0.525 nan 8.370 nan 0.000 0.510 11 D N -0.796 119.582 120.400 -0.036 0.000 2.312 11 D HA -0.089 4.584 4.640 0.055 0.000 0.211 11 D C 1.076 177.078 176.300 -0.497 0.000 0.964 11 D CA 0.714 54.550 54.000 -0.275 0.000 0.877 11 D CB 0.037 40.608 40.800 -0.381 0.000 0.924 11 D HN 0.388 nan 8.370 nan 0.000 0.515 12 Y N -2.164 118.136 120.300 -0.000 0.000 2.423 12 Y HA 0.230 4.813 4.550 0.056 0.000 0.257 12 Y C -0.160 175.548 175.900 -0.320 0.000 1.087 12 Y CA -0.249 57.784 58.100 -0.110 0.000 1.258 12 Y CB 0.670 39.107 38.460 -0.038 0.000 1.237 12 Y HN -0.192 nan 8.280 nan 0.000 0.517 13 Y N 0.225 120.572 120.300 0.078 0.000 2.524 13 Y HA 0.411 4.994 4.550 0.056 0.000 0.347 13 Y C -0.620 175.309 175.900 0.048 0.000 1.005 13 Y CA -1.668 56.472 58.100 0.066 0.000 1.025 13 Y CB 1.496 39.977 38.460 0.035 0.000 1.275 13 Y HN -0.184 nan 8.280 nan 0.000 0.460 14 D N 1.158 121.683 120.400 0.207 0.000 2.185 14 D HA 0.359 5.032 4.640 0.055 0.000 0.247 14 D C -0.428 175.973 176.300 0.168 0.000 1.027 14 D CA -0.234 53.853 54.000 0.146 0.000 0.861 14 D CB 2.087 42.941 40.800 0.089 0.000 1.202 14 D HN 0.592 nan 8.370 nan 0.000 0.453 15 T N -1.631 113.004 114.554 0.135 0.000 2.945 15 T HA 0.755 5.138 4.350 0.055 0.000 0.286 15 T C 0.439 175.191 174.700 0.087 0.000 1.025 15 T CA -0.670 61.509 62.100 0.131 0.000 1.039 15 T CB 2.180 71.133 68.868 0.141 0.000 1.068 15 T HN 0.375 nan 8.240 nan 0.000 0.497 16 G N -0.015 108.833 108.800 0.081 0.000 3.366 16 G HA2 0.421 4.414 3.960 0.055 0.000 0.179 16 G HA3 0.421 4.414 3.960 0.055 0.000 0.179 16 G C -0.521 174.407 174.900 0.047 0.000 1.143 16 G CA -0.688 44.446 45.100 0.056 0.000 0.810 16 G HN 0.960 nan 8.290 nan 0.000 0.697 17 E N 0.900 121.126 120.200 0.044 0.000 2.502 17 E HA 0.049 4.432 4.350 0.055 0.000 0.261 17 E C -0.286 176.341 176.600 0.046 0.000 0.974 17 E CA 0.152 56.576 56.400 0.039 0.000 0.936 17 E CB 0.462 30.185 29.700 0.038 0.000 0.926 17 E HN 0.326 nan 8.360 nan 0.000 0.459 18 E N 3.827 124.049 120.200 0.037 0.000 2.289 18 E HA 0.052 4.435 4.350 0.055 0.000 0.278 18 E C 0.482 177.110 176.600 0.046 0.000 1.032 18 E CA -0.185 56.239 56.400 0.041 0.000 0.854 18 E CB 0.687 30.401 29.700 0.023 0.000 1.046 18 E HN 0.606 nan 8.360 nan 0.000 0.409 19 L N 3.240 124.498 121.223 0.058 0.000 2.408 19 L HA 0.375 4.748 4.340 0.055 0.000 0.215 19 L C 1.017 177.918 176.870 0.051 0.000 1.081 19 L CA 0.457 55.331 54.840 0.057 0.000 0.840 19 L CB 0.322 42.419 42.059 0.065 0.000 1.002 19 L HN 0.698 nan 8.230 nan 0.000 0.468 20 G N -0.761 108.069 108.800 0.049 0.000 2.321 20 G HA2 0.356 4.349 3.960 0.055 0.000 0.298 20 G HA3 0.356 4.349 3.960 0.055 0.000 0.298 20 G C -1.591 173.331 174.900 0.037 0.000 1.385 20 G CA 0.030 45.151 45.100 0.037 0.000 0.856 20 G HN 0.008 nan 8.290 nan 0.000 0.584 21 S N -1.265 114.447 115.700 0.019 0.000 2.556 21 S HA 0.962 5.465 4.470 0.055 0.000 0.271 21 S C 0.123 174.720 174.600 -0.005 0.000 1.135 21 S CA 0.445 58.656 58.200 0.017 0.000 0.858 21 S CB 1.883 65.088 63.200 0.008 0.000 1.114 21 S HN 2.388 nan 8.310 nan 0.000 0.468 22 G N -0.022 108.775 108.800 -0.004 0.000 3.003 22 G HA2 0.579 4.572 3.960 0.055 0.000 0.243 22 G HA3 0.579 4.572 3.960 0.055 0.000 0.243 22 G C -0.850 174.009 174.900 -0.068 0.000 1.176 22 G CA -0.096 44.986 45.100 -0.031 0.000 0.812 22 G HN 1.458 nan 8.290 nan 0.000 0.584 23 V N 1.483 121.352 119.914 -0.074 0.000 2.416 23 V HA 0.288 4.441 4.120 0.055 0.000 0.267 23 V C 0.193 176.270 176.094 -0.028 0.000 1.007 23 V CA 0.316 62.511 62.300 -0.174 0.000 1.102 23 V CB -1.948 29.837 31.823 -0.064 0.000 1.035 23 V HN 0.821 nan 8.190 nan 0.000 0.473 24 F N 2.691 122.663 119.950 0.036 0.000 3.067 24 F HA -0.164 4.394 4.527 0.051 0.000 0.279 24 F C 0.569 176.400 175.800 0.052 0.000 0.945 24 F CA 1.014 59.038 58.000 0.040 0.000 0.948 24 F CB -1.857 37.167 39.000 0.040 0.000 0.898 24 F HN 0.881 nan 8.300 nan 0.000 0.746 25 A N -0.533 122.379 122.820 0.154 0.000 2.547 25 A HA 0.857 5.210 4.320 0.055 0.000 0.297 25 A C -1.306 176.345 177.584 0.111 0.000 1.056 25 A CA -0.394 51.728 52.037 0.143 0.000 0.688 25 A CB 2.204 21.277 19.000 0.121 0.000 1.282 25 A HN 0.668 nan 8.150 nan 0.000 0.400 26 V N 2.332 122.336 119.914 0.151 0.000 2.709 26 V HA 0.734 4.887 4.120 0.055 0.000 0.308 26 V C -1.269 174.949 176.094 0.206 0.000 1.062 26 V CA -0.441 61.933 62.300 0.124 0.000 0.901 26 V CB 1.957 33.811 31.823 0.051 0.000 1.003 26 V HN 0.932 nan 8.190 nan 0.000 0.425 27 V N 6.891 126.895 119.914 0.150 0.000 2.448 27 V HA 0.599 4.752 4.120 0.055 0.000 0.295 27 V C -0.249 175.935 176.094 0.150 0.000 1.025 27 V CA -0.752 61.647 62.300 0.164 0.000 0.859 27 V CB 1.729 33.616 31.823 0.106 0.000 0.988 27 V HN 0.889 nan 8.190 nan 0.000 0.431 28 K N 3.136 123.657 120.400 0.201 0.000 2.378 28 K HA 0.478 4.830 4.320 0.055 0.000 0.252 28 K C -0.557 176.129 176.600 0.143 0.000 0.931 28 K CA -0.943 55.442 56.287 0.162 0.000 0.794 28 K CB 2.749 35.366 32.500 0.195 0.000 1.181 28 K HN 0.547 nan 8.250 nan 0.000 0.425 29 K N 1.993 122.457 120.400 0.107 0.000 2.485 29 K HA 0.069 4.422 4.320 0.055 0.000 0.277 29 K C -0.332 176.343 176.600 0.126 0.000 0.990 29 K CA 0.001 56.348 56.287 0.100 0.000 0.994 29 K CB 0.225 32.769 32.500 0.073 0.000 0.906 29 K HN 0.812 nan 8.250 nan 0.000 0.488 30 C N 1.705 121.096 119.300 0.151 0.000 3.291 30 C HA 0.742 5.235 4.460 0.055 0.000 0.316 30 C C -1.243 173.903 174.990 0.261 0.000 1.391 30 C CA -1.253 57.890 59.018 0.207 0.000 1.394 30 C CB 1.610 29.476 27.740 0.209 0.000 1.744 30 C HN 1.034 nan 8.230 nan 0.000 0.461 31 R N 0.929 121.612 120.500 0.305 0.000 2.538 31 R HA 0.481 4.854 4.340 0.055 0.000 0.292 31 R C -0.949 175.500 176.300 0.247 0.000 1.008 31 R CA -0.044 56.205 56.100 0.248 0.000 0.896 31 R CB 1.648 32.020 30.300 0.121 0.000 1.187 31 R HN 0.981 nan 8.270 nan 0.000 0.440 32 E N 3.201 123.514 120.200 0.188 0.000 2.290 32 E HA 0.041 4.423 4.350 0.055 0.000 0.277 32 E C 0.192 176.728 176.600 -0.107 0.000 1.035 32 E CA -0.012 56.255 56.400 -0.222 0.000 0.873 32 E CB 1.031 30.667 29.700 -0.108 0.000 1.029 32 E HN 0.516 nan 8.360 nan 0.000 0.419 33 K N 1.539 121.847 120.400 -0.153 0.000 2.097 33 K HA -0.147 4.206 4.320 0.055 0.000 0.206 33 K C 1.954 178.538 176.600 -0.027 0.000 1.049 33 K CA 1.640 57.891 56.287 -0.060 0.000 0.933 33 K CB 0.021 32.482 32.500 -0.066 0.000 0.717 33 K HN 0.504 nan 8.250 nan 0.000 0.442 34 S N -0.198 115.491 115.700 -0.019 0.000 2.489 34 S HA -0.076 4.427 4.470 0.055 0.000 0.228 34 S C 1.796 176.412 174.600 0.027 0.000 0.995 34 S CA 1.293 59.504 58.200 0.019 0.000 0.934 34 S CB -0.149 63.080 63.200 0.049 0.000 0.771 34 S HN 0.396 nan 8.310 nan 0.000 0.522 35 T N -4.562 110.010 114.554 0.030 0.000 2.969 35 T HA 0.537 4.920 4.350 0.055 0.000 0.258 35 T C 1.608 176.325 174.700 0.028 0.000 0.962 35 T CA 0.625 62.751 62.100 0.042 0.000 0.903 35 T CB -0.019 68.896 68.868 0.078 0.000 1.177 35 T HN 1.082 nan 8.240 nan 0.000 0.511 36 G N 1.885 110.700 108.800 0.024 0.000 2.189 36 G HA2 -0.239 3.754 3.960 0.055 0.000 0.267 36 G HA3 -0.239 3.754 3.960 0.055 0.000 0.267 36 G C 0.004 174.907 174.900 0.004 0.000 0.975 36 G CA 0.481 45.590 45.100 0.015 0.000 0.644 36 G HN 0.666 nan 8.290 nan 0.000 0.537 37 L N 0.333 121.563 121.223 0.011 0.000 2.417 37 L HA 0.426 4.799 4.340 0.055 0.000 0.268 37 L C 0.912 177.685 176.870 -0.162 0.000 1.158 37 L CA -0.345 54.434 54.840 -0.102 0.000 0.819 37 L CB 0.870 42.857 42.059 -0.121 0.000 1.112 37 L HN 0.246 nan 8.230 nan 0.000 0.458 38 Q N 1.869 121.462 119.800 -0.344 0.000 2.235 38 Q HA 0.533 4.906 4.340 0.055 0.000 0.256 38 Q C -1.578 174.072 176.000 -0.584 0.000 0.951 38 Q CA -0.491 55.163 55.803 -0.249 0.000 0.890 38 Q CB 2.088 30.757 28.738 -0.115 0.000 1.279 38 Q HN 0.364 nan 8.270 nan 0.000 0.444 39 Y N -0.712 119.618 120.300 0.050 0.000 2.705 39 Y HA 0.652 5.235 4.550 0.055 0.000 0.332 39 Y C -0.733 175.181 175.900 0.024 0.000 1.157 39 Y CA -1.251 56.864 58.100 0.025 0.000 1.091 39 Y CB 1.670 40.151 38.460 0.035 0.000 1.301 39 Y HN 0.624 nan 8.280 nan 0.000 0.488 40 A N 0.766 123.699 122.820 0.189 0.000 2.273 40 A HA 0.785 5.138 4.320 0.055 0.000 0.315 40 A C -0.911 176.703 177.584 0.050 0.000 1.256 40 A CA -0.501 51.601 52.037 0.108 0.000 0.851 40 A CB -0.099 18.955 19.000 0.090 0.000 1.172 40 A HN 0.790 nan 8.150 nan 0.000 0.508 41 A N 3.055 125.885 122.820 0.016 0.000 2.279 41 A HA 0.533 4.886 4.320 0.055 0.000 0.306 41 A C 0.208 177.737 177.584 -0.091 0.000 1.300 41 A CA -0.422 51.524 52.037 -0.152 0.000 0.925 41 A CB 0.052 18.918 19.000 -0.224 0.000 1.152 41 A HN 0.758 nan 8.150 nan 0.000 0.544 42 K N 3.541 123.846 120.400 -0.158 0.000 2.264 42 K HA 0.449 4.802 4.320 0.055 0.000 0.277 42 K C -1.640 174.884 176.600 -0.128 0.000 1.067 42 K CA -0.282 55.985 56.287 -0.034 0.000 0.900 42 K CB 0.226 32.723 32.500 -0.005 0.000 1.124 42 K HN 0.490 nan 8.250 nan 0.000 0.469 43 F N 5.888 125.839 119.950 0.001 0.000 2.390 43 F HA 0.345 4.905 4.527 0.055 0.000 0.361 43 F C 0.215 176.033 175.800 0.030 0.000 1.124 43 F CA -0.597 57.408 58.000 0.007 0.000 1.149 43 F CB 0.644 39.650 39.000 0.011 0.000 1.160 43 F HN 0.263 nan 8.300 nan 0.000 0.501 44 I N 5.077 125.735 120.570 0.147 0.000 2.339 44 I HA 0.246 4.449 4.170 0.055 0.000 0.290 44 I C -0.225 175.969 176.117 0.129 0.000 0.994 44 I CA -1.171 60.208 61.300 0.132 0.000 1.191 44 I CB 0.959 39.005 38.000 0.077 0.000 1.343 44 I HN 0.282 nan 8.210 nan 0.000 0.458 45 K N 6.729 127.216 120.400 0.145 0.000 2.379 45 K HA 0.238 4.591 4.320 0.055 0.000 0.284 45 K C -0.136 176.473 176.600 0.014 0.000 1.044 45 K CA -0.172 56.169 56.287 0.090 0.000 0.974 45 K CB 0.456 33.016 32.500 0.100 0.000 0.962 45 K HN 0.479 nan 8.250 nan 0.000 0.474 46 K N 2.455 122.862 120.400 0.012 0.000 2.202 46 K HA 0.160 4.512 4.320 0.055 0.000 0.264 46 K C 0.438 176.995 176.600 -0.072 0.000 1.010 46 K CA -0.450 55.828 56.287 -0.016 0.000 0.940 46 K CB 0.724 33.235 32.500 0.019 0.000 0.983 46 K HN 0.288 nan 8.250 nan 0.000 0.475 47 R N 1.840 122.288 120.500 -0.087 0.000 2.491 47 R HA 0.050 4.423 4.340 0.055 0.000 0.283 47 R C 0.961 177.228 176.300 -0.055 0.000 1.072 47 R CA -0.166 55.874 56.100 -0.100 0.000 1.048 47 R CB 0.543 30.788 30.300 -0.092 0.000 0.983 47 R HN 0.459 nan 8.270 nan 0.000 0.450 48 R N 0.451 120.919 120.500 -0.053 0.000 2.246 48 R HA 0.019 4.392 4.340 0.055 0.000 0.199 48 R C 0.840 177.125 176.300 -0.024 0.000 0.984 48 R CA 0.676 56.758 56.100 -0.029 0.000 1.015 48 R CB 0.143 30.429 30.300 -0.024 0.000 0.930 48 R HN 0.753 nan 8.270 nan 0.000 0.475 49 T N -3.660 110.876 114.554 -0.031 0.000 2.894 49 T HA 0.343 4.726 4.350 0.055 0.000 0.309 49 T C 0.699 175.383 174.700 -0.028 0.000 1.208 49 T CA -0.873 61.213 62.100 -0.024 0.000 1.016 49 T CB 2.739 71.594 68.868 -0.021 0.000 1.192 49 T HN -0.213 nan 8.240 nan 0.000 0.491 50 K N 0.859 121.247 120.400 -0.021 0.000 2.059 50 K HA -0.137 4.216 4.320 0.055 0.000 0.212 50 K C 2.124 178.712 176.600 -0.021 0.000 1.050 50 K CA 2.173 58.449 56.287 -0.019 0.000 0.927 50 K CB -0.396 32.096 32.500 -0.014 0.000 0.714 50 K HN 0.798 nan 8.250 nan 0.000 0.447 51 S N -0.133 115.555 115.700 -0.021 0.000 2.593 51 S HA 0.042 4.545 4.470 0.055 0.000 0.217 51 S C 0.704 175.289 174.600 -0.025 0.000 0.966 51 S CA -0.440 57.748 58.200 -0.020 0.000 0.914 51 S CB 0.343 63.533 63.200 -0.016 0.000 0.776 51 S HN 0.095 nan 8.310 nan 0.000 0.523 52 S N 2.005 117.685 115.700 -0.034 0.000 2.579 52 S HA 0.197 4.700 4.470 0.055 0.000 0.275 52 S C 1.644 176.213 174.600 -0.052 0.000 1.345 52 S CA -0.661 57.513 58.200 -0.044 0.000 1.031 52 S CB 0.486 63.650 63.200 -0.060 0.000 0.892 52 S HN 0.607 nan 8.310 nan 0.000 0.529 53 R N 2.835 123.310 120.500 -0.041 0.000 2.156 53 R HA 0.220 4.592 4.340 0.055 0.000 0.207 53 R C 0.345 176.599 176.300 -0.077 0.000 1.040 53 R CA 0.198 56.288 56.100 -0.016 0.000 1.013 53 R CB -0.705 29.612 30.300 0.030 0.000 0.931 53 R HN 0.404 nan 8.270 nan 0.000 0.465 54 R N 1.065 121.489 120.500 -0.128 0.000 2.539 54 R HA 0.404 4.777 4.340 0.055 0.000 0.275 54 R C 0.264 176.174 176.300 -0.651 0.000 1.077 54 R CA 1.381 57.308 56.100 -0.289 0.000 1.097 54 R CB 0.532 30.781 30.300 -0.085 0.000 1.018 54 R HN 0.542 nan 8.270 nan 0.000 0.483 55 G N -0.003 107.974 108.800 -1.371 0.000 2.829 55 G HA2 -0.208 3.785 3.960 0.055 0.000 0.628 55 G HA3 -0.208 3.785 3.960 0.055 0.000 0.628 55 G C -1.096 173.308 174.900 -0.826 0.000 1.412 55 G CA -0.604 43.917 45.100 -0.965 0.000 0.864 55 G HN 0.495 nan 8.290 nan 0.000 0.544 56 V N 1.012 120.724 119.914 -0.336 0.000 2.435 56 V HA 0.645 4.798 4.120 0.055 0.000 0.290 56 V C 1.189 177.245 176.094 -0.063 0.000 1.030 56 V CA 0.107 62.340 62.300 -0.111 0.000 0.881 56 V CB 1.355 33.204 31.823 0.045 0.000 0.983 56 V HN 1.765 nan 8.190 nan 0.000 0.445 57 S N 4.474 120.155 115.700 -0.032 0.000 2.568 57 S HA 0.095 4.597 4.470 0.055 0.000 0.282 57 S C 1.152 175.761 174.600 0.015 0.000 1.338 57 S CA 0.068 58.261 58.200 -0.012 0.000 1.045 57 S CB 0.605 63.806 63.200 0.002 0.000 0.873 57 S HN 0.759 nan 8.310 nan 0.000 0.516 58 R N 1.281 121.792 120.500 0.018 0.000 2.105 58 R HA -0.157 4.216 4.340 0.055 0.000 0.239 58 R C 2.300 178.628 176.300 0.047 0.000 1.135 58 R CA 1.919 58.044 56.100 0.041 0.000 0.967 58 R CB -0.479 29.838 30.300 0.029 0.000 0.861 58 R HN 0.952 nan 8.270 nan 0.000 0.442 59 E N 0.012 120.231 120.200 0.031 0.000 2.070 59 E HA -0.239 4.144 4.350 0.055 0.000 0.197 59 E C 1.064 177.684 176.600 0.033 0.000 1.004 59 E CA 1.914 58.332 56.400 0.030 0.000 0.805 59 E CB -0.021 29.695 29.700 0.027 0.000 0.744 59 E HN 0.385 nan 8.360 nan 0.000 0.451 60 D N 0.126 120.548 120.400 0.036 0.000 2.144 60 D HA -0.106 4.567 4.640 0.055 0.000 0.200 60 D C 2.027 178.350 176.300 0.038 0.000 0.978 60 D CA 0.803 54.824 54.000 0.035 0.000 0.833 60 D CB -0.133 40.701 40.800 0.057 0.000 0.961 60 D HN 0.318 nan 8.370 nan 0.000 0.470 61 I N 1.012 121.615 120.570 0.055 0.000 2.179 61 I HA -0.222 3.981 4.170 0.055 0.000 0.242 61 I C 2.178 178.343 176.117 0.080 0.000 1.088 61 I CA 1.125 62.463 61.300 0.062 0.000 1.357 61 I CB -0.242 37.808 38.000 0.083 0.000 1.051 61 I HN -0.023 nan 8.210 nan 0.000 0.409 62 E N 0.438 120.710 120.200 0.120 0.000 2.110 62 E HA -0.250 4.133 4.350 0.055 0.000 0.193 62 E C 2.264 178.909 176.600 0.076 0.000 0.988 62 E CA 0.814 57.307 56.400 0.156 0.000 0.804 62 E CB -0.129 29.642 29.700 0.119 0.000 0.745 62 E HN 0.353 nan 8.360 nan 0.000 0.458 63 R N 1.313 121.828 120.500 0.025 0.000 2.073 63 R HA -0.209 4.164 4.340 0.055 0.000 0.234 63 R C 2.272 178.561 176.300 -0.019 0.000 1.134 63 R CA 1.822 57.907 56.100 -0.025 0.000 0.952 63 R CB -0.085 30.153 30.300 -0.103 0.000 0.850 63 R HN 0.137 nan 8.270 nan 0.000 0.433 64 E N -0.225 119.973 120.200 -0.003 0.000 2.058 64 E HA -0.181 4.202 4.350 0.055 0.000 0.194 64 E C 1.879 178.473 176.600 -0.011 0.000 0.997 64 E CA 1.805 58.216 56.400 0.018 0.000 0.801 64 E CB 0.042 29.762 29.700 0.035 0.000 0.746 64 E HN 0.230 nan 8.360 nan 0.000 0.450 65 V N 0.635 120.535 119.914 -0.024 0.000 2.287 65 V HA -0.267 3.886 4.120 0.055 0.000 0.248 65 V C 2.455 178.536 176.094 -0.022 0.000 1.053 65 V CA 1.980 64.247 62.300 -0.054 0.000 1.027 65 V CB -0.565 31.214 31.823 -0.074 0.000 0.646 65 V HN 0.265 nan 8.190 nan 0.000 0.447 66 S N -0.188 115.520 115.700 0.013 0.000 2.356 66 S HA -0.131 4.372 4.470 0.055 0.000 0.223 66 S C 1.883 176.468 174.600 -0.025 0.000 1.032 66 S CA 1.754 59.958 58.200 0.007 0.000 1.005 66 S CB -0.355 62.855 63.200 0.016 0.000 0.867 66 S HN 0.499 nan 8.310 nan 0.000 0.449 67 I N 1.280 121.830 120.570 -0.034 0.000 2.179 67 I HA -0.188 4.015 4.170 0.055 0.000 0.242 67 I C 2.078 178.110 176.117 -0.143 0.000 1.088 67 I CA 1.059 62.325 61.300 -0.057 0.000 1.357 67 I CB -0.360 37.636 38.000 -0.007 0.000 1.051 67 I HN 0.225 nan 8.210 nan 0.000 0.409 68 L N 0.417 121.532 121.223 -0.179 0.000 2.079 68 L HA -0.245 4.128 4.340 0.055 0.000 0.210 68 L C 2.505 179.290 176.870 -0.141 0.000 1.081 68 L CA 1.516 56.209 54.840 -0.246 0.000 0.752 68 L CB -0.539 41.407 42.059 -0.188 0.000 0.896 68 L HN 0.188 nan 8.230 nan 0.000 0.433 69 K N -0.144 120.204 120.400 -0.086 0.000 2.209 69 K HA -0.177 4.176 4.320 0.055 0.000 0.204 69 K C 1.841 178.423 176.600 -0.031 0.000 1.048 69 K CA 1.144 57.401 56.287 -0.050 0.000 0.940 69 K CB -0.048 32.435 32.500 -0.030 0.000 0.729 69 K HN 0.422 nan 8.250 nan 0.000 0.451 70 E N 0.254 120.434 120.200 -0.034 0.000 2.285 70 E HA -0.068 4.315 4.350 0.055 0.000 0.194 70 E C 0.066 176.694 176.600 0.046 0.000 0.997 70 E CA 0.264 56.660 56.400 -0.005 0.000 0.845 70 E CB 0.163 29.850 29.700 -0.022 0.000 0.782 70 E HN 0.111 nan 8.360 nan 0.000 0.491 71 I N 1.219 121.806 120.570 0.029 0.000 2.353 71 I HA 0.078 4.281 4.170 0.055 0.000 0.293 71 I C -0.654 175.514 176.117 0.085 0.000 0.992 71 I CA -0.033 61.344 61.300 0.128 0.000 1.268 71 I CB 1.377 39.369 38.000 -0.014 0.000 1.387 71 I HN -0.209 nan 8.210 nan 0.000 0.478 72 Q N 6.105 125.966 119.800 0.102 0.000 2.444 72 Q HA 0.397 4.770 4.340 0.055 0.000 0.239 72 Q C -1.624 174.229 176.000 -0.245 0.000 0.853 72 Q CA -0.454 55.325 55.803 -0.040 0.000 0.856 72 Q CB 0.571 29.314 28.738 0.010 0.000 1.413 72 Q HN 0.689 nan 8.270 nan 0.000 0.437 73 H N 3.432 122.261 119.070 -0.403 0.000 3.112 73 H HA 0.267 4.856 4.556 0.056 0.000 0.347 73 H C -2.435 172.751 175.328 -0.236 0.000 1.188 73 H CA -1.642 54.104 56.048 -0.504 0.000 1.240 73 H CB 2.206 31.353 29.762 -1.025 0.000 1.920 73 H HN 0.348 nan 8.280 nan 0.000 0.535 74 P HA -0.058 nan 4.420 nan 0.000 0.218 74 P C 0.107 177.407 177.300 -0.000 0.000 1.146 74 P CA 1.423 64.394 63.100 -0.216 0.000 0.813 74 P CB 0.229 31.759 31.700 -0.284 0.000 0.778 75 N N -1.109 117.744 118.700 0.255 0.000 2.251 75 N HA 0.140 4.913 4.740 0.055 0.000 0.217 75 N C -0.370 175.254 175.510 0.191 0.000 1.124 75 N CA -0.261 52.925 53.050 0.225 0.000 0.843 75 N CB 0.458 39.092 38.487 0.245 0.000 1.024 75 N HN 0.050 nan 8.380 nan 0.000 0.501 76 V N -1.374 118.646 119.914 0.177 0.000 2.876 76 V HA 0.587 4.740 4.120 0.055 0.000 0.312 76 V C 0.026 176.195 176.094 0.125 0.000 1.085 76 V CA -1.562 60.853 62.300 0.191 0.000 0.945 76 V CB 1.310 33.259 31.823 0.210 0.000 1.017 76 V HN 0.088 nan 8.190 nan 0.000 0.428 77 I N 1.147 121.816 120.570 0.165 0.000 2.779 77 I HA 0.625 4.828 4.170 0.055 0.000 0.285 77 I C 0.515 176.649 176.117 0.028 0.000 1.134 77 I CA 0.351 61.713 61.300 0.103 0.000 1.398 77 I CB 1.068 39.151 38.000 0.139 0.000 1.404 77 I HN 0.844 nan 8.210 nan 0.000 0.587 78 T N 4.631 119.204 114.554 0.032 0.000 2.937 78 T HA 0.599 4.981 4.350 0.055 0.000 0.283 78 T C -0.833 173.884 174.700 0.028 0.000 1.012 78 T CA -0.744 61.361 62.100 0.009 0.000 0.997 78 T CB 1.375 70.262 68.868 0.031 0.000 1.136 78 T HN 0.569 nan 8.240 nan 0.000 0.551 79 L N 2.289 123.517 121.223 0.008 0.000 2.313 79 L HA 0.456 4.829 4.340 0.055 0.000 0.283 79 L C 0.863 177.760 176.870 0.046 0.000 1.013 79 L CA -0.209 54.631 54.840 0.001 0.000 0.816 79 L CB 1.277 43.298 42.059 -0.063 0.000 1.236 79 L HN 0.884 nan 8.230 nan 0.000 0.419 80 H N 3.562 122.585 119.070 -0.077 0.000 2.361 80 H HA 0.332 4.921 4.556 0.055 0.000 0.308 80 H C -0.395 174.849 175.328 -0.140 0.000 1.053 80 H CA 0.537 56.514 56.048 -0.119 0.000 1.377 80 H CB 0.869 30.451 29.762 -0.301 0.000 1.434 80 H HN 0.665 nan 8.280 nan 0.000 0.548 81 E N 0.073 120.133 120.200 -0.233 0.000 2.423 81 E HA 0.349 4.732 4.350 0.055 0.000 0.280 81 E C -1.625 174.836 176.600 -0.231 0.000 1.030 81 E CA -0.697 55.529 56.400 -0.289 0.000 0.812 81 E CB 3.385 32.938 29.700 -0.244 0.000 1.313 81 E HN -0.045 nan 8.360 nan 0.000 0.456 82 V N 1.809 121.541 119.914 -0.304 0.000 2.638 82 V HA 0.468 4.621 4.120 0.055 0.000 0.306 82 V C -1.338 174.549 176.094 -0.344 0.000 1.052 82 V CA -0.770 61.324 62.300 -0.342 0.000 0.885 82 V CB 0.994 32.453 31.823 -0.607 0.000 0.999 82 V HN 0.562 nan 8.190 nan 0.000 0.424 83 Y N 2.127 122.299 120.300 -0.213 0.000 2.587 83 Y HA 0.766 5.348 4.550 0.055 0.000 0.337 83 Y C 0.326 176.202 175.900 -0.040 0.000 1.065 83 Y CA -0.843 57.209 58.100 -0.080 0.000 1.126 83 Y CB 2.046 40.455 38.460 -0.084 0.000 1.279 83 Y HN 0.794 nan 8.280 nan 0.000 0.489 84 E N 0.356 120.693 120.200 0.228 0.000 2.412 84 E HA 0.574 4.957 4.350 0.055 0.000 0.279 84 E C -1.850 174.850 176.600 0.167 0.000 0.984 84 E CA -1.088 55.423 56.400 0.185 0.000 0.788 84 E CB 2.351 32.204 29.700 0.256 0.000 1.277 84 E HN 0.632 nan 8.360 nan 0.000 0.455 85 N N 0.330 119.112 118.700 0.137 0.000 3.278 85 N HA 0.290 5.063 4.740 0.055 0.000 0.307 85 N C 0.162 175.728 175.510 0.092 0.000 1.551 85 N CA -0.874 52.244 53.050 0.114 0.000 0.794 85 N CB 0.304 38.861 38.487 0.116 0.000 1.770 85 N HN 0.318 nan 8.380 nan 0.000 0.612 86 K N -0.597 119.847 120.400 0.073 0.000 2.152 86 K HA -0.070 4.283 4.320 0.055 0.000 0.206 86 K C 1.263 177.896 176.600 0.055 0.000 1.048 86 K CA 2.260 58.581 56.287 0.056 0.000 0.933 86 K CB -0.709 31.817 32.500 0.044 0.000 0.721 86 K HN 0.880 nan 8.250 nan 0.000 0.447 87 T N -2.370 112.224 114.554 0.067 0.000 3.023 87 T HA 0.096 4.479 4.350 0.055 0.000 0.249 87 T C 0.427 175.175 174.700 0.081 0.000 1.050 87 T CA -0.120 62.018 62.100 0.063 0.000 1.088 87 T CB 0.505 69.410 68.868 0.061 0.000 0.946 87 T HN -0.129 nan 8.240 nan 0.000 0.480 88 D N 0.598 121.063 120.400 0.107 0.000 2.645 88 D HA 0.545 5.217 4.640 0.055 0.000 0.228 88 D C -1.257 175.103 176.300 0.100 0.000 1.148 88 D CA -0.452 53.623 54.000 0.126 0.000 0.860 88 D CB 3.113 44.041 40.800 0.213 0.000 1.548 88 D HN 0.012 nan 8.370 nan 0.000 0.460 89 V N 1.819 121.770 119.914 0.062 0.000 2.472 89 V HA 0.435 4.588 4.120 0.055 0.000 0.290 89 V C -0.021 176.011 176.094 -0.102 0.000 1.037 89 V CA -0.604 61.690 62.300 -0.011 0.000 0.908 89 V CB 1.375 33.167 31.823 -0.053 0.000 0.985 89 V HN 0.341 nan 8.190 nan 0.000 0.454 90 I N 5.704 126.163 120.570 -0.186 0.000 2.390 90 I HA 0.386 4.589 4.170 0.055 0.000 0.283 90 I C -0.326 175.595 176.117 -0.327 0.000 1.016 90 I CA 0.034 61.108 61.300 -0.378 0.000 1.151 90 I CB 1.262 38.941 38.000 -0.535 0.000 1.293 90 I HN 0.331 nan 8.210 nan 0.000 0.458 91 L N 6.189 127.224 121.223 -0.313 0.000 2.276 91 L HA 0.464 4.836 4.340 0.055 0.000 0.286 91 L C -0.312 176.419 176.870 -0.233 0.000 1.061 91 L CA -0.689 54.002 54.840 -0.249 0.000 0.807 91 L CB 0.900 42.851 42.059 -0.180 0.000 1.177 91 L HN 0.394 nan 8.230 nan 0.000 0.429 92 I N 5.563 126.007 120.570 -0.209 0.000 2.291 92 I HA 0.294 4.497 4.170 0.055 0.000 0.292 92 I C 0.177 176.259 176.117 -0.059 0.000 1.064 92 I CA -0.028 61.151 61.300 -0.202 0.000 1.269 92 I CB 0.510 38.335 38.000 -0.292 0.000 1.418 92 I HN 0.466 nan 8.210 nan 0.000 0.485 93 L N 4.503 125.739 121.223 0.023 0.000 2.352 93 L HA 0.416 4.789 4.340 0.055 0.000 0.269 93 L C 0.837 177.841 176.870 0.224 0.000 1.034 93 L CA -0.881 54.017 54.840 0.097 0.000 0.806 93 L CB 1.347 43.447 42.059 0.068 0.000 1.244 93 L HN 0.529 nan 8.230 nan 0.000 0.447 94 E N 1.525 121.845 120.200 0.200 0.000 2.529 94 E HA -0.016 4.367 4.350 0.055 0.000 0.259 94 E C -0.848 175.813 176.600 0.101 0.000 0.966 94 E CA -0.496 56.004 56.400 0.166 0.000 0.937 94 E CB 0.795 30.554 29.700 0.100 0.000 0.923 94 E HN 0.311 nan 8.360 nan 0.000 0.468 95 L N 5.614 126.859 121.223 0.036 0.000 2.367 95 L HA 0.206 4.579 4.340 0.055 0.000 0.275 95 L C -1.159 175.717 176.870 0.011 0.000 1.129 95 L CA -0.177 54.674 54.840 0.017 0.000 0.839 95 L CB 1.273 43.311 42.059 -0.034 0.000 1.133 95 L HN 0.329 nan 8.230 nan 0.000 0.453 96 V N 6.113 126.046 119.914 0.031 0.000 2.350 96 V HA 0.534 4.687 4.120 0.055 0.000 0.285 96 V C 0.776 176.888 176.094 0.030 0.000 1.014 96 V CA 0.077 62.394 62.300 0.028 0.000 0.831 96 V CB 0.749 32.597 31.823 0.042 0.000 1.000 96 V HN 0.951 nan 8.190 nan 0.000 0.433 97 A N 3.250 126.082 122.820 0.020 0.000 2.308 97 A HA 0.421 4.774 4.320 0.055 0.000 0.217 97 A C 1.773 179.378 177.584 0.035 0.000 1.216 97 A CA 0.707 52.759 52.037 0.024 0.000 0.864 97 A CB 0.155 19.161 19.000 0.011 0.000 0.902 97 A HN 0.927 nan 8.150 nan 0.000 0.499 98 G N -0.584 108.239 108.800 0.039 0.000 3.284 98 G HA2 0.471 4.464 3.960 0.055 0.000 0.236 98 G HA3 0.471 4.464 3.960 0.055 0.000 0.236 98 G C 0.830 175.775 174.900 0.076 0.000 1.158 98 G CA 0.508 45.641 45.100 0.055 0.000 0.774 98 G HN 1.454 nan 8.290 nan 0.000 0.545 99 G N 0.013 108.854 108.800 0.069 0.000 2.829 99 G HA2 -0.180 3.813 3.960 0.055 0.000 0.628 99 G HA3 -0.180 3.813 3.960 0.055 0.000 0.628 99 G C -0.350 174.599 174.900 0.080 0.000 1.412 99 G CA -0.661 44.490 45.100 0.084 0.000 0.864 99 G HN 0.438 nan 8.290 nan 0.000 0.544 100 E N -0.415 119.845 120.200 0.099 0.000 2.383 100 E HA 0.290 4.673 4.350 0.055 0.000 0.264 100 E C 1.547 178.203 176.600 0.095 0.000 1.050 100 E CA -0.368 56.090 56.400 0.096 0.000 0.896 100 E CB 1.165 30.952 29.700 0.145 0.000 0.982 100 E HN 0.573 nan 8.360 nan 0.000 0.424 101 L N 3.894 125.126 121.223 0.013 0.000 2.081 101 L HA -0.211 4.162 4.340 0.055 0.000 0.212 101 L C 1.742 178.634 176.870 0.038 0.000 1.080 101 L CA 1.677 56.470 54.840 -0.078 0.000 0.754 101 L CB -0.540 41.381 42.059 -0.229 0.000 0.893 101 L HN 0.711 nan 8.230 nan 0.000 0.433 102 F N 0.515 120.445 119.950 -0.034 0.000 2.091 102 F HA -0.293 4.268 4.527 0.056 0.000 0.299 102 F C 2.190 178.007 175.800 0.029 0.000 1.103 102 F CA 2.306 60.306 58.000 -0.000 0.000 1.228 102 F CB -0.367 38.633 39.000 -0.001 0.000 0.984 102 F HN 0.243 nan 8.300 nan 0.000 0.477 103 D N -0.498 119.976 120.400 0.123 0.000 2.183 103 D HA -0.174 4.499 4.640 0.055 0.000 0.203 103 D C 2.128 178.424 176.300 -0.006 0.000 0.969 103 D CA 1.074 55.093 54.000 0.031 0.000 0.842 103 D CB -0.625 40.263 40.800 0.146 0.000 0.957 103 D HN 0.375 nan 8.370 nan 0.000 0.484 104 F N 1.610 121.510 119.950 -0.083 0.000 2.134 104 F HA -0.145 4.415 4.527 0.055 0.000 0.299 104 F C 2.157 177.887 175.800 -0.117 0.000 1.097 104 F CA 1.131 59.087 58.000 -0.074 0.000 1.264 104 F CB -0.124 38.841 39.000 -0.058 0.000 1.001 104 F HN -0.143 nan 8.300 nan 0.000 0.479 105 L N -0.363 120.840 121.223 -0.032 0.000 2.093 105 L HA -0.140 4.233 4.340 0.055 0.000 0.208 105 L C 2.752 179.479 176.870 -0.238 0.000 1.085 105 L CA 0.988 55.747 54.840 -0.135 0.000 0.755 105 L CB -1.145 40.835 42.059 -0.131 0.000 0.904 105 L HN 0.203 nan 8.230 nan 0.000 0.435 106 A N -0.038 122.593 122.820 -0.315 0.000 1.969 106 A HA -0.187 4.166 4.320 0.055 0.000 0.218 106 A C 2.140 179.597 177.584 -0.211 0.000 1.169 106 A CA 1.490 53.349 52.037 -0.298 0.000 0.635 106 A CB -0.304 18.472 19.000 -0.374 0.000 0.810 106 A HN 0.452 nan 8.150 nan 0.000 0.445 107 E N -0.730 119.336 120.200 -0.222 0.000 2.299 107 E HA -0.028 4.355 4.350 0.055 0.000 0.193 107 E C 1.777 178.235 176.600 -0.236 0.000 0.998 107 E CA 0.661 56.939 56.400 -0.204 0.000 0.851 107 E CB 0.056 29.636 29.700 -0.200 0.000 0.795 107 E HN 0.507 nan 8.360 nan 0.000 0.492 108 K N -0.275 119.943 120.400 -0.302 0.000 2.308 108 K HA -0.011 4.342 4.320 0.055 0.000 0.197 108 K C 1.387 177.888 176.600 -0.166 0.000 1.049 108 K CA 0.993 57.120 56.287 -0.268 0.000 0.991 108 K CB 0.532 32.811 32.500 -0.368 0.000 0.836 108 K HN 0.106 nan 8.250 nan 0.000 0.500 109 E N 0.326 120.432 120.200 -0.158 0.000 4.250 109 E HA -0.213 4.169 4.350 0.055 0.000 0.325 109 E C 0.287 176.822 176.600 -0.108 0.000 0.640 109 E CA 1.532 57.858 56.400 -0.123 0.000 1.343 109 E CB -1.725 27.917 29.700 -0.096 0.000 1.759 109 E HN 0.234 nan 8.360 nan 0.000 0.401 110 S N -0.968 114.678 115.700 -0.090 0.000 2.582 110 S HA 0.571 5.074 4.470 0.055 0.000 0.296 110 S C -0.713 173.871 174.600 -0.028 0.000 1.118 110 S CA -0.158 58.000 58.200 -0.070 0.000 0.947 110 S CB 0.441 63.597 63.200 -0.073 0.000 1.131 110 S HN 0.825 nan 8.310 nan 0.000 0.453 111 L N 3.346 124.572 121.223 0.005 0.000 2.399 111 L HA 0.555 4.928 4.340 0.055 0.000 0.265 111 L C 1.251 178.146 176.870 0.041 0.000 1.089 111 L CA -0.837 54.043 54.840 0.065 0.000 0.802 111 L CB 1.362 43.507 42.059 0.144 0.000 1.180 111 L HN 0.746 nan 8.230 nan 0.000 0.454 112 T N -2.942 111.644 114.554 0.053 0.000 2.788 112 T HA 0.051 4.434 4.350 0.055 0.000 0.287 112 T C 0.861 175.600 174.700 0.065 0.000 1.007 112 T CA -0.465 61.659 62.100 0.040 0.000 1.005 112 T CB 1.245 70.130 68.868 0.027 0.000 1.012 112 T HN 0.742 nan 8.240 nan 0.000 0.530 113 E N 0.153 120.398 120.200 0.076 0.000 2.110 113 E HA -0.169 4.214 4.350 0.055 0.000 0.193 113 E C 2.042 178.680 176.600 0.063 0.000 0.988 113 E CA 1.241 57.725 56.400 0.139 0.000 0.804 113 E CB -0.004 29.810 29.700 0.191 0.000 0.745 113 E HN 0.797 nan 8.360 nan 0.000 0.458 114 E N 0.231 120.433 120.200 0.004 0.000 2.077 114 E HA -0.209 4.174 4.350 0.055 0.000 0.193 114 E C 2.033 178.587 176.600 -0.077 0.000 0.989 114 E CA 1.102 57.461 56.400 -0.069 0.000 0.800 114 E CB -0.020 29.642 29.700 -0.062 0.000 0.746 114 E HN 0.351 nan 8.360 nan 0.000 0.452 115 E N 0.599 120.789 120.200 -0.016 0.000 2.077 115 E HA -0.183 4.200 4.350 0.055 0.000 0.193 115 E C 2.049 178.700 176.600 0.084 0.000 0.989 115 E CA 0.942 57.343 56.400 0.001 0.000 0.800 115 E CB -0.099 29.664 29.700 0.105 0.000 0.746 115 E HN 0.206 nan 8.360 nan 0.000 0.452 116 A N 0.578 123.479 122.820 0.136 0.000 1.877 116 A HA -0.213 4.140 4.320 0.055 0.000 0.216 116 A C 2.375 179.996 177.584 0.062 0.000 1.186 116 A CA 2.055 54.209 52.037 0.194 0.000 0.620 116 A CB -0.992 18.137 19.000 0.215 0.000 0.822 116 A HN 0.302 nan 8.150 nan 0.000 0.443 117 T N -1.292 113.177 114.554 -0.142 0.000 2.915 117 T HA -0.093 4.290 4.350 0.055 0.000 0.269 117 T C 1.769 176.313 174.700 -0.261 0.000 1.071 117 T CA 1.555 63.422 62.100 -0.389 0.000 1.132 117 T CB -0.327 68.105 68.868 -0.725 0.000 0.878 117 T HN 0.432 nan 8.240 nan 0.000 0.479 118 E N 0.141 120.212 120.200 -0.214 0.000 2.106 118 E HA -0.013 4.370 4.350 0.055 0.000 0.192 118 E C 1.821 178.275 176.600 -0.243 0.000 0.984 118 E CA 0.938 57.184 56.400 -0.257 0.000 0.806 118 E CB -0.380 29.122 29.700 -0.329 0.000 0.750 118 E HN 0.652 nan 8.360 nan 0.000 0.458 119 F N 0.451 120.341 119.950 -0.099 0.000 2.113 119 F HA -0.180 4.380 4.527 0.055 0.000 0.297 119 F C 2.406 178.167 175.800 -0.065 0.000 1.103 119 F CA 0.492 58.444 58.000 -0.081 0.000 1.248 119 F CB -0.247 38.718 39.000 -0.059 0.000 0.999 119 F HN 0.056 nan 8.300 nan 0.000 0.475 120 L N 0.726 122.023 121.223 0.123 0.000 2.083 120 L HA -0.181 4.192 4.340 0.055 0.000 0.209 120 L C 2.049 178.921 176.870 0.003 0.000 1.083 120 L CA 1.828 56.704 54.840 0.060 0.000 0.752 120 L CB -0.696 41.371 42.059 0.012 0.000 0.899 120 L HN -0.029 nan 8.230 nan 0.000 0.433 121 K N -0.860 119.496 120.400 -0.072 0.000 2.063 121 K HA -0.206 4.147 4.320 0.055 0.000 0.208 121 K C 2.106 178.699 176.600 -0.012 0.000 1.048 121 K CA 1.971 58.215 56.287 -0.072 0.000 0.928 121 K CB -0.181 32.244 32.500 -0.125 0.000 0.713 121 K HN 0.535 nan 8.250 nan 0.000 0.442 122 Q N 0.381 120.183 119.800 0.002 0.000 2.079 122 Q HA -0.097 4.276 4.340 0.055 0.000 0.200 122 Q C 2.172 178.210 176.000 0.063 0.000 0.974 122 Q CA 1.183 57.009 55.803 0.039 0.000 0.840 122 Q CB -0.111 28.648 28.738 0.035 0.000 0.898 122 Q HN 0.325 nan 8.270 nan 0.000 0.430 123 I N 0.808 121.414 120.570 0.061 0.000 2.163 123 I HA -0.312 3.890 4.170 0.055 0.000 0.243 123 I C 2.204 178.342 176.117 0.035 0.000 1.085 123 I CA 1.195 62.521 61.300 0.043 0.000 1.347 123 I CB -0.318 37.709 38.000 0.045 0.000 1.044 123 I HN 0.202 nan 8.210 nan 0.000 0.408 124 L N 0.418 121.674 121.223 0.055 0.000 2.046 124 L HA -0.229 4.144 4.340 0.055 0.000 0.208 124 L C 2.331 179.243 176.870 0.071 0.000 1.077 124 L CA 1.248 56.126 54.840 0.064 0.000 0.747 124 L CB -0.833 41.276 42.059 0.082 0.000 0.896 124 L HN 0.346 nan 8.230 nan 0.000 0.432 125 N N 0.491 119.236 118.700 0.075 0.000 2.120 125 N HA -0.131 4.642 4.740 0.055 0.000 0.188 125 N C 1.870 177.407 175.510 0.046 0.000 1.024 125 N CA 1.588 54.715 53.050 0.128 0.000 0.852 125 N CB -0.637 37.955 38.487 0.176 0.000 1.003 125 N HN 0.353 nan 8.380 nan 0.000 0.424 126 G N 0.612 109.409 108.800 -0.005 0.000 2.402 126 G HA2 -0.148 3.845 3.960 0.055 0.000 0.216 126 G HA3 -0.148 3.845 3.960 0.055 0.000 0.216 126 G C 1.669 176.538 174.900 -0.053 0.000 1.162 126 G CA 0.639 45.662 45.100 -0.128 0.000 0.777 126 G HN 0.206 nan 8.290 nan 0.000 0.539 127 V N -0.231 119.652 119.914 -0.052 0.000 2.548 127 V HA -0.125 4.028 4.120 0.055 0.000 0.249 127 V C 2.230 178.214 176.094 -0.184 0.000 1.055 127 V CA 1.388 63.580 62.300 -0.180 0.000 1.065 127 V CB -0.630 31.028 31.823 -0.275 0.000 0.681 127 V HN 0.461 nan 8.190 nan 0.000 0.462 128 Y N 0.289 120.507 120.300 -0.136 0.000 2.128 128 Y HA -0.344 4.240 4.550 0.057 0.000 0.284 128 Y C 2.456 178.355 175.900 -0.003 0.000 1.154 128 Y CA 1.999 60.072 58.100 -0.045 0.000 1.149 128 Y CB -0.632 37.836 38.460 0.013 0.000 0.976 128 Y HN 0.373 nan 8.280 nan 0.000 0.505 129 Y N 0.156 120.349 120.300 -0.179 0.000 2.097 129 Y HA -0.304 4.280 4.550 0.057 0.000 0.282 129 Y C 2.179 177.989 175.900 -0.150 0.000 1.152 129 Y CA 2.246 60.200 58.100 -0.242 0.000 1.136 129 Y CB -0.693 37.502 38.460 -0.442 0.000 0.975 129 Y HN 0.160 nan 8.280 nan 0.000 0.498 130 L N -0.973 120.213 121.223 -0.062 0.000 2.017 130 L HA -0.278 4.095 4.340 0.055 0.000 0.208 130 L C 2.414 179.288 176.870 0.006 0.000 1.073 130 L CA 1.615 56.445 54.840 -0.016 0.000 0.745 130 L CB -0.791 41.378 42.059 0.184 0.000 0.894 130 L HN 0.281 nan 8.230 nan 0.000 0.432 131 H N -0.889 118.099 119.070 -0.137 0.000 2.457 131 H HA -0.049 4.542 4.556 0.058 0.000 0.294 131 H C 2.574 177.780 175.328 -0.204 0.000 1.064 131 H CA 0.918 56.888 56.048 -0.131 0.000 1.330 131 H CB -0.223 29.499 29.762 -0.066 0.000 1.395 131 H HN 0.180 nan 8.280 nan 0.000 0.541 132 S N 0.023 115.598 115.700 -0.209 0.000 2.399 132 S HA -0.055 4.448 4.470 0.055 0.000 0.231 132 S C 1.892 176.347 174.600 -0.242 0.000 1.022 132 S CA 0.678 58.700 58.200 -0.298 0.000 0.983 132 S CB -0.105 62.817 63.200 -0.464 0.000 0.803 132 S HN 0.322 nan 8.310 nan 0.000 0.480 133 L N 1.214 122.272 121.223 -0.274 0.000 2.612 133 L HA 0.155 4.528 4.340 0.055 0.000 0.230 133 L C 0.306 177.097 176.870 -0.133 0.000 1.140 133 L CA 0.053 54.758 54.840 -0.226 0.000 0.896 133 L CB -0.217 41.657 42.059 -0.309 0.000 1.065 133 L HN 0.162 nan 8.230 nan 0.000 0.447 134 Q N 0.004 119.736 119.800 -0.114 0.000 2.481 134 Q HA -0.189 4.184 4.340 0.055 0.000 0.272 134 Q C -0.259 175.699 176.000 -0.071 0.000 1.157 134 Q CA 1.049 56.795 55.803 -0.095 0.000 0.935 134 Q CB -1.989 26.702 28.738 -0.079 0.000 1.338 134 Q HN 0.496 nan 8.270 nan 0.000 0.494 135 I N 0.555 121.099 120.570 -0.043 0.000 2.312 135 I HA 0.446 4.649 4.170 0.055 0.000 0.290 135 I C 0.662 176.772 176.117 -0.013 0.000 1.008 135 I CA -0.406 60.896 61.300 0.003 0.000 1.226 135 I CB 1.527 39.569 38.000 0.070 0.000 1.371 135 I HN 0.139 nan 8.210 nan 0.000 0.468 136 A N 5.446 128.149 122.820 -0.196 0.000 2.301 136 A HA 0.236 4.589 4.320 0.055 0.000 0.298 136 A C 0.814 178.169 177.584 -0.381 0.000 1.185 136 A CA -0.343 51.405 52.037 -0.482 0.000 0.830 136 A CB 0.290 18.538 19.000 -1.255 0.000 1.112 136 A HN 0.870 nan 8.150 nan 0.000 0.508 137 H N 2.216 121.127 119.070 -0.265 0.000 2.343 137 H HA -0.086 4.505 4.556 0.059 0.000 0.303 137 H C 0.076 175.381 175.328 -0.039 0.000 1.068 137 H CA 2.164 58.116 56.048 -0.160 0.000 1.359 137 H CB -0.031 29.625 29.762 -0.177 0.000 1.402 137 H HN 0.811 nan 8.280 nan 0.000 0.515 138 F N -0.346 119.714 119.950 0.183 0.000 2.748 138 F HA -0.217 4.335 4.527 0.042 0.000 0.370 138 F C 0.355 176.216 175.800 0.102 0.000 0.620 138 F CA 1.273 59.327 58.000 0.090 0.000 1.233 138 F CB -1.707 37.306 39.000 0.022 0.000 1.708 138 F HN 0.320 nan 8.300 nan 0.000 0.298 139 D N 0.556 121.212 120.400 0.427 0.000 2.865 139 D HA 0.320 4.993 4.640 0.055 0.000 0.347 139 D C -0.171 176.244 176.300 0.191 0.000 1.498 139 D CA 0.007 54.164 54.000 0.263 0.000 0.787 139 D CB 0.039 40.919 40.800 0.133 0.000 1.190 139 D HN 0.111 nan 8.370 nan 0.000 0.445 140 L N 1.814 123.082 121.223 0.074 0.000 2.410 140 L HA 0.331 4.704 4.340 0.055 0.000 0.273 140 L C 0.480 177.185 176.870 -0.275 0.000 1.144 140 L CA 0.382 55.102 54.840 -0.199 0.000 0.863 140 L CB 0.382 42.340 42.059 -0.169 0.000 1.140 140 L HN 0.080 nan 8.230 nan 0.000 0.463 141 K N 2.042 122.187 120.400 -0.426 0.000 2.642 141 K HA 0.367 4.720 4.320 0.055 0.000 0.290 141 K C -2.829 173.511 176.600 -0.434 0.000 1.006 141 K CA -1.474 54.312 56.287 -0.836 0.000 0.869 141 K CB 1.081 32.759 32.500 -1.370 0.000 1.499 141 K HN -0.110 nan 8.250 nan 0.000 0.403 142 P HA -0.149 nan 4.420 nan 0.000 0.219 142 P C 0.413 177.703 177.300 -0.017 0.000 1.146 142 P CA 1.246 64.307 63.100 -0.065 0.000 0.808 142 P CB 0.165 31.937 31.700 0.120 0.000 0.779 143 E N -0.905 119.246 120.200 -0.082 0.000 2.265 143 E HA -0.116 4.267 4.350 0.055 0.000 0.196 143 E C 0.908 177.465 176.600 -0.072 0.000 0.996 143 E CA 0.798 57.146 56.400 -0.087 0.000 0.832 143 E CB -0.548 29.021 29.700 -0.219 0.000 0.756 143 E HN 0.433 nan 8.360 nan 0.000 0.491 144 N N -0.076 118.558 118.700 -0.110 0.000 2.251 144 N HA 0.088 4.861 4.740 0.055 0.000 0.217 144 N C -0.771 174.687 175.510 -0.087 0.000 1.124 144 N CA -0.249 52.752 53.050 -0.082 0.000 0.843 144 N CB 0.739 39.175 38.487 -0.086 0.000 1.024 144 N HN -0.040 nan 8.380 nan 0.000 0.501 145 I N 1.520 122.045 120.570 -0.075 0.000 2.433 145 I HA 0.390 4.593 4.170 0.055 0.000 0.292 145 I C -0.240 175.863 176.117 -0.022 0.000 1.001 145 I CA -0.225 61.041 61.300 -0.057 0.000 1.119 145 I CB 1.379 39.326 38.000 -0.088 0.000 1.289 145 I HN -0.039 nan 8.210 nan 0.000 0.438 146 M N 5.988 125.591 119.600 0.005 0.000 2.464 146 M HA 0.471 4.984 4.480 0.055 0.000 0.308 146 M C -1.140 175.172 176.300 0.020 0.000 1.127 146 M CA -1.055 54.257 55.300 0.020 0.000 0.913 146 M CB 2.799 35.423 32.600 0.039 0.000 1.689 146 M HN 0.168 nan 8.290 nan 0.000 0.445 147 L N 2.282 123.513 121.223 0.014 0.000 2.312 147 L HA 0.235 4.608 4.340 0.055 0.000 0.281 147 L C 0.871 177.750 176.870 0.015 0.000 1.070 147 L CA 0.018 54.863 54.840 0.009 0.000 0.805 147 L CB 0.862 42.906 42.059 -0.025 0.000 1.174 147 L HN 0.683 nan 8.230 nan 0.000 0.434 148 L N 1.181 122.407 121.223 0.006 0.000 2.056 148 L HA 0.013 4.386 4.340 0.055 0.000 0.207 148 L C 0.407 177.279 176.870 0.003 0.000 1.078 148 L CA 1.440 56.281 54.840 0.001 0.000 0.749 148 L CB -0.306 41.746 42.059 -0.011 0.000 0.901 148 L HN 0.665 nan 8.230 nan 0.000 0.433 149 D N -1.637 118.764 120.400 0.002 0.000 2.764 149 D HA 0.115 4.788 4.640 0.055 0.000 0.227 149 D C 0.482 176.798 176.300 0.027 0.000 1.347 149 D CA -0.416 53.593 54.000 0.014 0.000 0.953 149 D CB 1.204 42.005 40.800 0.002 0.000 1.476 149 D HN 0.110 nan 8.370 nan 0.000 0.585 150 R N 2.581 123.126 120.500 0.074 0.000 2.310 150 R HA 0.152 4.524 4.340 0.055 0.000 0.202 150 R C -0.391 176.034 176.300 0.208 0.000 0.933 150 R CA 0.081 56.277 56.100 0.160 0.000 1.054 150 R CB 0.038 30.498 30.300 0.267 0.000 0.985 150 R HN 0.078 nan 8.270 nan 0.000 0.489 151 N N 1.616 120.384 118.700 0.114 0.000 2.279 151 N HA 0.070 4.842 4.740 0.055 0.000 0.226 151 N C -0.101 175.446 175.510 0.061 0.000 1.126 151 N CA 0.127 53.233 53.050 0.093 0.000 0.846 151 N CB 1.464 39.987 38.487 0.060 0.000 1.050 151 N HN 0.174 nan 8.380 nan 0.000 0.502 152 V N -1.905 118.040 119.914 0.052 0.000 2.769 152 V HA 0.533 4.686 4.120 0.055 0.000 0.312 152 V C -1.558 174.547 176.094 0.018 0.000 1.058 152 V CA -1.678 60.631 62.300 0.015 0.000 0.952 152 V CB 2.032 33.844 31.823 -0.018 0.000 1.019 152 V HN -0.212 nan 8.190 nan 0.000 0.445 153 P HA -0.028 nan 4.420 nan 0.000 0.220 153 P C 0.243 177.506 177.300 -0.063 0.000 1.148 153 P CA 1.195 64.292 63.100 -0.005 0.000 0.803 153 P CB 0.179 31.867 31.700 -0.020 0.000 0.782 154 K N 0.114 120.441 120.400 -0.122 0.000 2.679 154 K HA 0.347 4.699 4.320 0.055 0.000 0.188 154 K C -2.692 173.740 176.600 -0.279 0.000 1.055 154 K CA -1.869 54.274 56.287 -0.240 0.000 1.006 154 K CB 1.122 33.501 32.500 -0.201 0.000 1.317 154 K HN 0.032 nan 8.250 nan 0.000 0.584 155 P HA 0.037 nan 4.420 nan 0.000 0.265 155 P C -0.538 176.631 177.300 -0.218 0.000 1.193 155 P CA -0.254 62.703 63.100 -0.237 0.000 0.765 155 P CB 0.601 32.154 31.700 -0.245 0.000 0.823 156 R N 2.704 123.138 120.500 -0.110 0.000 2.459 156 R HA 0.544 4.917 4.340 0.055 0.000 0.281 156 R C 0.319 176.616 176.300 -0.004 0.000 1.050 156 R CA -0.806 55.254 56.100 -0.066 0.000 1.055 156 R CB -0.404 29.863 30.300 -0.055 0.000 1.045 156 R HN 0.510 nan 8.270 nan 0.000 0.495 157 I N -2.500 118.087 120.570 0.029 0.000 2.892 157 I HA 0.625 4.828 4.170 0.055 0.000 0.306 157 I C -0.697 175.453 176.117 0.055 0.000 1.078 157 I CA -0.727 60.608 61.300 0.059 0.000 1.032 157 I CB 2.234 40.301 38.000 0.111 0.000 1.229 157 I HN 0.283 nan 8.210 nan 0.000 0.435 158 K N 3.971 124.405 120.400 0.057 0.000 2.427 158 K HA 0.623 4.976 4.320 0.055 0.000 0.252 158 K C -1.296 175.351 176.600 0.079 0.000 0.931 158 K CA -0.619 55.715 56.287 0.080 0.000 0.793 158 K CB 2.425 34.975 32.500 0.083 0.000 1.211 158 K HN 0.584 nan 8.250 nan 0.000 0.426 159 I N 5.007 125.638 120.570 0.102 0.000 2.556 159 I HA 0.152 4.355 4.170 0.055 0.000 0.284 159 I C 0.470 176.714 176.117 0.212 0.000 1.114 159 I CA -0.123 61.218 61.300 0.068 0.000 1.418 159 I CB 0.134 38.148 38.000 0.022 0.000 1.394 159 I HN 0.525 nan 8.210 nan 0.000 0.552 160 I N 1.738 122.384 120.570 0.127 0.000 3.436 160 I HA 0.633 4.836 4.170 0.055 0.000 0.300 160 I C -0.491 175.706 176.117 0.133 0.000 1.131 160 I CA -0.856 60.577 61.300 0.221 0.000 1.001 160 I CB 1.587 39.674 38.000 0.144 0.000 1.305 160 I HN 0.494 nan 8.210 nan 0.000 0.494 161 D N 0.893 121.402 120.400 0.182 0.000 3.437 161 D HA -0.217 4.456 4.640 0.055 0.000 0.243 161 D C -0.690 175.517 176.300 -0.156 0.000 1.104 161 D CA 0.622 54.665 54.000 0.072 0.000 1.009 161 D CB -0.835 39.987 40.800 0.037 0.000 0.937 161 D HN 0.559 nan 8.370 nan 0.000 0.417 162 F N 0.191 120.119 119.950 -0.037 0.000 2.663 162 F HA 0.347 4.903 4.527 0.049 0.000 0.299 162 F C 2.279 178.015 175.800 -0.106 0.000 1.143 162 F CA 0.295 58.212 58.000 -0.139 0.000 1.387 162 F CB 0.440 39.408 39.000 -0.053 0.000 1.019 162 F HN 0.355 nan 8.300 nan 0.000 0.523 163 G N -0.265 108.542 108.800 0.013 0.000 2.509 163 G HA2 -0.109 3.884 3.960 0.055 0.000 0.218 163 G HA3 -0.109 3.884 3.960 0.055 0.000 0.218 163 G C 1.391 176.321 174.900 0.051 0.000 1.124 163 G CA 0.500 45.626 45.100 0.043 0.000 0.776 163 G HN 0.420 nan 8.290 nan 0.000 0.547 164 L N 0.095 121.330 121.223 0.021 0.000 2.766 164 L HA 0.388 4.761 4.340 0.055 0.000 0.242 164 L C 1.475 178.535 176.870 0.316 0.000 1.136 164 L CA -0.434 54.503 54.840 0.162 0.000 0.933 164 L CB 0.290 42.441 42.059 0.154 0.000 1.241 164 L HN 0.163 nan 8.230 nan 0.000 0.522 165 A N 0.031 122.909 122.820 0.096 0.000 2.498 165 A HA 0.277 4.630 4.320 0.055 0.000 0.239 165 A C -0.421 177.265 177.584 0.170 0.000 1.068 165 A CA 0.540 52.652 52.037 0.125 0.000 0.766 165 A CB -0.023 19.059 19.000 0.138 0.000 1.003 165 A HN 0.320 nan 8.150 nan 0.000 0.497 166 H N 1.186 120.319 119.070 0.104 0.000 2.930 166 H HA 0.239 4.804 4.556 0.015 0.000 0.371 166 H C -0.686 174.678 175.328 0.060 0.000 1.169 166 H CA -1.027 55.103 56.048 0.138 0.000 1.157 166 H CB 1.631 31.562 29.762 0.281 0.000 1.789 166 H HN 0.572 nan 8.280 nan 0.000 0.547 167 K N 2.538 123.036 120.400 0.163 0.000 2.322 167 K HA 0.166 4.519 4.320 0.055 0.000 0.283 167 K C -0.085 176.606 176.600 0.152 0.000 1.042 167 K CA -0.373 55.978 56.287 0.107 0.000 0.958 167 K CB 0.697 33.243 32.500 0.076 0.000 0.984 167 K HN 0.403 nan 8.250 nan 0.000 0.473 168 I N 4.612 125.233 120.570 0.086 0.000 2.479 168 I HA 0.061 4.264 4.170 0.055 0.000 0.279 168 I C 0.273 176.430 176.117 0.066 0.000 1.102 168 I CA -0.441 60.924 61.300 0.107 0.000 1.196 168 I CB 0.138 38.161 38.000 0.039 0.000 1.427 168 I HN 0.491 nan 8.210 nan 0.000 0.503 169 D N 2.337 122.796 120.400 0.099 0.000 2.350 169 D HA -0.028 4.645 4.640 0.055 0.000 0.213 169 D C 0.723 176.840 176.300 -0.304 0.000 1.031 169 D CA 0.504 54.433 54.000 -0.119 0.000 0.861 169 D CB -0.021 40.648 40.800 -0.218 0.000 0.926 169 D HN 0.301 nan 8.370 nan 0.000 0.520 170 F N -0.078 119.885 119.950 0.021 0.000 2.735 170 F HA 0.457 5.042 4.527 0.097 0.000 0.304 170 F C 1.890 177.699 175.800 0.015 0.000 1.119 170 F CA -0.426 57.585 58.000 0.018 0.000 1.280 170 F CB 0.996 40.013 39.000 0.027 0.000 0.994 170 F HN 0.092 nan 8.300 nan 0.000 0.520 171 G N 1.323 110.196 108.800 0.122 0.000 2.377 171 G HA2 -0.387 3.606 3.960 0.055 0.000 0.250 171 G HA3 -0.387 3.606 3.960 0.055 0.000 0.250 171 G C 0.156 175.111 174.900 0.092 0.000 1.039 171 G CA 0.694 45.840 45.100 0.076 0.000 0.625 171 G HN 0.638 nan 8.290 nan 0.000 0.526 172 N N -0.511 118.272 118.700 0.138 0.000 2.610 172 N HA 0.605 5.377 4.740 0.055 0.000 0.264 172 N C -1.046 174.558 175.510 0.156 0.000 1.348 172 N CA -0.215 52.913 53.050 0.130 0.000 0.819 172 N CB 1.501 40.042 38.487 0.089 0.000 1.521 172 N HN 0.713 nan 8.380 nan 0.000 0.497 173 E N -0.626 119.663 120.200 0.148 0.000 2.343 173 E HA 0.586 4.969 4.350 0.055 0.000 0.270 173 E C -1.851 174.828 176.600 0.132 0.000 0.895 173 E CA -0.944 55.532 56.400 0.127 0.000 0.767 173 E CB 1.617 31.392 29.700 0.125 0.000 1.248 173 E HN 0.499 nan 8.360 nan 0.000 0.440 174 F N 2.100 122.011 119.950 -0.065 0.000 2.691 174 F HA 0.527 5.068 4.527 0.023 0.000 0.371 174 F C -1.042 174.720 175.800 -0.063 0.000 1.159 174 F CA -0.296 57.660 58.000 -0.073 0.000 1.174 174 F CB 0.451 39.420 39.000 -0.052 0.000 1.419 174 F HN 0.500 nan 8.300 nan 0.000 0.514 175 K N 1.443 121.622 120.400 -0.369 0.000 2.263 175 K HA 0.419 4.772 4.320 0.055 0.000 0.249 175 K C -0.747 175.654 176.600 -0.331 0.000 1.076 175 K CA -1.367 54.737 56.287 -0.304 0.000 0.884 175 K CB 1.090 33.500 32.500 -0.149 0.000 1.394 175 K HN 0.093 nan 8.250 nan 0.000 0.476 176 N N 1.962 120.557 118.700 -0.174 0.000 2.466 176 N HA 0.198 4.971 4.740 0.055 0.000 0.263 176 N C -0.991 174.475 175.510 -0.075 0.000 1.178 176 N CA 0.443 53.444 53.050 -0.082 0.000 0.983 176 N CB -0.312 38.173 38.487 -0.002 0.000 1.331 176 N HN 0.353 nan 8.380 nan 0.000 0.500 177 I N 2.077 122.551 120.570 -0.161 0.000 2.468 177 I HA 0.381 4.584 4.170 0.055 0.000 0.285 177 I C -1.086 174.910 176.117 -0.203 0.000 1.039 177 I CA -0.704 60.454 61.300 -0.236 0.000 1.074 177 I CB 1.209 38.858 38.000 -0.586 0.000 1.228 177 I HN 0.104 nan 8.210 nan 0.000 0.436 178 F N 4.463 124.290 119.950 -0.204 0.000 2.689 178 F HA 0.629 5.185 4.527 0.050 0.000 0.332 178 F C 0.322 176.052 175.800 -0.117 0.000 1.209 178 F CA -0.483 57.392 58.000 -0.209 0.000 1.028 178 F CB 1.662 40.539 39.000 -0.205 0.000 1.291 178 F HN 0.445 nan 8.300 nan 0.000 0.500 179 G N 1.909 110.771 108.800 0.104 0.000 2.714 179 G HA2 0.362 4.355 3.960 0.055 0.000 0.197 179 G HA3 0.362 4.355 3.960 0.055 0.000 0.197 179 G C -0.618 174.413 174.900 0.218 0.000 1.449 179 G CA -0.446 44.739 45.100 0.142 0.000 1.065 179 G HN 0.448 nan 8.290 nan 0.000 0.575 180 T N 2.329 116.998 114.554 0.191 0.000 2.794 180 T HA 0.304 4.687 4.350 0.055 0.000 0.296 180 T C -1.436 173.402 174.700 0.229 0.000 0.949 180 T CA -0.725 61.501 62.100 0.211 0.000 1.101 180 T CB 1.824 70.847 68.868 0.259 0.000 0.905 180 T HN 0.103 nan 8.240 nan 0.000 0.516 181 P HA -0.159 nan 4.420 nan 0.000 0.216 181 P C 1.297 178.627 177.300 0.049 0.000 1.154 181 P CA 1.175 64.344 63.100 0.116 0.000 0.865 181 P CB 0.215 31.948 31.700 0.055 0.000 0.789 182 E N -2.212 117.991 120.200 0.005 0.000 2.209 182 E HA -0.167 4.216 4.350 0.055 0.000 0.196 182 E C 1.141 177.525 176.600 -0.360 0.000 0.993 182 E CA 1.028 57.288 56.400 -0.233 0.000 0.819 182 E CB -0.402 28.994 29.700 -0.506 0.000 0.745 182 E HN 0.365 nan 8.360 nan 0.000 0.477 183 F N -0.627 119.405 119.950 0.137 0.000 2.706 183 F HA 0.105 4.664 4.527 0.053 0.000 0.308 183 F C 0.644 176.546 175.800 0.171 0.000 1.095 183 F CA -0.588 57.517 58.000 0.176 0.000 1.244 183 F CB 0.609 39.687 39.000 0.129 0.000 1.063 183 F HN -0.184 nan 8.300 nan 0.000 0.582 184 V N -0.166 119.831 119.914 0.138 0.000 2.775 184 V HA 0.739 4.892 4.120 0.055 0.000 0.299 184 V C 0.447 176.284 176.094 -0.429 0.000 1.062 184 V CA -1.460 60.770 62.300 -0.118 0.000 1.063 184 V CB 0.537 32.159 31.823 -0.335 0.000 0.994 184 V HN 0.098 nan 8.190 nan 0.000 0.483 185 A N 4.459 126.895 122.820 -0.640 0.000 2.366 185 A HA 0.578 4.930 4.320 0.055 0.000 0.249 185 A C -1.070 175.883 177.584 -1.052 0.000 1.084 185 A CA -1.120 50.147 52.037 -1.283 0.000 0.794 185 A CB -0.166 18.411 19.000 -0.704 0.000 1.034 185 A HN 0.792 nan 8.150 nan 0.000 0.491 186 P HA -0.218 nan 4.420 nan 0.000 0.216 186 P C 1.273 178.275 177.300 -0.496 0.000 1.150 186 P CA 1.741 64.406 63.100 -0.724 0.000 0.843 186 P CB 0.072 31.395 31.700 -0.629 0.000 0.787 187 E N -0.067 119.866 120.200 -0.446 0.000 2.204 187 E HA -0.144 4.239 4.350 0.055 0.000 0.194 187 E C 1.973 178.335 176.600 -0.396 0.000 0.989 187 E CA 1.125 57.337 56.400 -0.313 0.000 0.824 187 E CB -1.172 28.399 29.700 -0.215 0.000 0.756 187 E HN 0.292 nan 8.360 nan 0.000 0.477 188 I N 1.300 121.531 120.570 -0.565 0.000 2.202 188 I HA -0.216 3.987 4.170 0.055 0.000 0.242 188 I C 2.572 178.074 176.117 -1.025 0.000 1.091 188 I CA 0.793 61.592 61.300 -0.834 0.000 1.368 188 I CB -0.215 37.211 38.000 -0.957 0.000 1.058 188 I HN -0.058 nan 8.210 nan 0.000 0.410 189 V N 1.148 120.602 119.914 -0.768 0.000 2.392 189 V HA -0.284 3.869 4.120 0.055 0.000 0.249 189 V C 1.450 177.376 176.094 -0.280 0.000 1.059 189 V CA 2.165 64.197 62.300 -0.448 0.000 1.051 189 V CB -0.961 30.685 31.823 -0.296 0.000 0.658 189 V HN 0.477 nan 8.190 nan 0.000 0.455 190 N N -1.604 116.949 118.700 -0.244 0.000 2.336 190 N HA 0.120 4.893 4.740 0.055 0.000 0.189 190 N C -0.236 175.360 175.510 0.144 0.000 1.113 190 N CA -0.074 52.969 53.050 -0.011 0.000 0.858 190 N CB 0.040 38.498 38.487 -0.048 0.000 0.970 190 N HN 0.507 nan 8.380 nan 0.000 0.471 191 Y N -0.419 119.858 120.300 -0.039 0.000 3.589 191 Y HA -0.282 4.295 4.550 0.045 0.000 0.218 191 Y C -0.117 175.864 175.900 0.135 0.000 1.234 191 Y CA 0.216 58.328 58.100 0.020 0.000 1.576 191 Y CB -2.486 36.018 38.460 0.075 0.000 1.487 191 Y HN 0.216 nan 8.280 nan 0.000 0.616 192 E N 0.354 120.623 120.200 0.115 0.000 2.280 192 E HA 0.379 4.762 4.350 0.055 0.000 0.261 192 E C -2.210 174.493 176.600 0.172 0.000 1.088 192 E CA -2.210 54.269 56.400 0.132 0.000 0.915 192 E CB 0.597 30.299 29.700 0.003 0.000 1.141 192 E HN -0.108 nan 8.360 nan 0.000 0.433 193 P HA -0.014 nan 4.420 nan 0.000 0.266 193 P C -1.008 176.321 177.300 0.049 0.000 1.195 193 P CA 0.629 63.824 63.100 0.158 0.000 0.768 193 P CB 0.390 32.114 31.700 0.040 0.000 0.838 194 L N 1.941 123.186 121.223 0.038 0.000 2.354 194 L HA 0.840 5.213 4.340 0.055 0.000 0.269 194 L C 0.854 177.834 176.870 0.184 0.000 1.005 194 L CA -0.428 54.428 54.840 0.027 0.000 0.819 194 L CB 2.242 44.172 42.059 -0.214 0.000 1.311 194 L HN 0.488 nan 8.230 nan 0.000 0.423 195 G N 0.661 109.588 108.800 0.212 0.000 3.021 195 G HA2 0.445 4.438 3.960 0.055 0.000 0.290 195 G HA3 0.445 4.438 3.960 0.055 0.000 0.290 195 G C 0.346 175.279 174.900 0.054 0.000 1.291 195 G CA -0.725 44.463 45.100 0.146 0.000 0.834 195 G HN 0.481 nan 8.290 nan 0.000 0.564 196 L N -0.062 121.081 121.223 -0.134 0.000 2.265 196 L HA -0.032 4.341 4.340 0.055 0.000 0.215 196 L C 2.580 179.394 176.870 -0.093 0.000 1.117 196 L CA 1.110 55.726 54.840 -0.373 0.000 0.782 196 L CB -0.291 41.370 42.059 -0.663 0.000 0.914 196 L HN 0.518 nan 8.230 nan 0.000 0.441 197 E N 0.647 120.859 120.200 0.020 0.000 2.153 197 E HA -0.177 4.206 4.350 0.055 0.000 0.194 197 E C 2.334 179.029 176.600 0.158 0.000 0.988 197 E CA 1.165 57.624 56.400 0.099 0.000 0.811 197 E CB -0.280 29.466 29.700 0.078 0.000 0.746 197 E HN 0.465 nan 8.360 nan 0.000 0.466 198 A N 1.408 124.327 122.820 0.166 0.000 1.940 198 A HA -0.247 4.105 4.320 0.055 0.000 0.219 198 A C 1.617 179.356 177.584 0.258 0.000 1.176 198 A CA 1.838 53.992 52.037 0.194 0.000 0.631 198 A CB -0.473 18.690 19.000 0.272 0.000 0.814 198 A HN 0.102 nan 8.150 nan 0.000 0.446 199 D N -0.572 119.976 120.400 0.246 0.000 2.178 199 D HA -0.130 4.543 4.640 0.055 0.000 0.201 199 D C 1.914 178.353 176.300 0.233 0.000 0.980 199 D CA 1.118 55.264 54.000 0.244 0.000 0.842 199 D CB -0.244 40.729 40.800 0.287 0.000 0.948 199 D HN 0.292 nan 8.370 nan 0.000 0.472 200 M N -0.679 119.068 119.600 0.246 0.000 2.175 200 M HA -0.106 4.407 4.480 0.055 0.000 0.264 200 M C 2.109 178.518 176.300 0.181 0.000 1.063 200 M CA 0.656 56.065 55.300 0.182 0.000 1.119 200 M CB -1.194 31.500 32.600 0.157 0.000 1.377 200 M HN 0.305 nan 8.290 nan 0.000 0.415 201 W N 1.599 122.927 121.300 0.047 0.000 2.355 201 W HA -0.175 4.521 4.660 0.059 0.000 0.309 201 W C 1.997 178.557 176.519 0.068 0.000 1.206 201 W CA 1.931 59.291 57.345 0.026 0.000 1.284 201 W CB -0.594 28.861 29.460 -0.008 0.000 1.145 201 W HN 0.222 nan 8.180 nan 0.000 0.502 202 S N 1.357 117.309 115.700 0.421 0.000 2.383 202 S HA -0.221 4.282 4.470 0.055 0.000 0.229 202 S C 1.836 176.569 174.600 0.222 0.000 1.030 202 S CA 1.799 60.215 58.200 0.360 0.000 1.002 202 S CB -0.602 62.787 63.200 0.314 0.000 0.829 202 S HN 0.285 nan 8.310 nan 0.000 0.467 203 I N 1.630 122.294 120.570 0.156 0.000 2.264 203 I HA -0.163 4.040 4.170 0.055 0.000 0.248 203 I C 2.687 178.886 176.117 0.138 0.000 1.111 203 I CA 1.159 62.545 61.300 0.143 0.000 1.382 203 I CB -0.824 37.257 38.000 0.136 0.000 1.060 203 I HN 0.377 nan 8.210 nan 0.000 0.418 204 G N 0.378 109.183 108.800 0.009 0.000 2.440 204 G HA2 -0.188 3.805 3.960 0.055 0.000 0.218 204 G HA3 -0.188 3.805 3.960 0.055 0.000 0.218 204 G C 1.695 176.565 174.900 -0.049 0.000 1.154 204 G CA 0.973 46.024 45.100 -0.081 0.000 0.767 204 G HN 0.258 nan 8.290 nan 0.000 0.552 205 V N 1.115 120.983 119.914 -0.077 0.000 2.307 205 V HA -0.132 4.021 4.120 0.055 0.000 0.245 205 V C 2.784 179.002 176.094 0.207 0.000 1.045 205 V CA 1.505 63.802 62.300 -0.004 0.000 1.024 205 V CB -0.422 31.440 31.823 0.065 0.000 0.651 205 V HN 0.386 nan 8.190 nan 0.000 0.449 206 I N 0.211 120.960 120.570 0.299 0.000 2.163 206 I HA -0.281 3.921 4.170 0.055 0.000 0.243 206 I C 2.563 178.836 176.117 0.259 0.000 1.085 206 I CA 2.036 63.514 61.300 0.296 0.000 1.347 206 I CB -0.720 37.401 38.000 0.203 0.000 1.044 206 I HN 0.328 nan 8.210 nan 0.000 0.408 207 T N -0.223 114.496 114.554 0.275 0.000 2.708 207 T HA -0.263 4.120 4.350 0.055 0.000 0.266 207 T C 1.783 176.679 174.700 0.327 0.000 1.037 207 T CA 1.584 63.876 62.100 0.321 0.000 1.146 207 T CB -0.511 68.612 68.868 0.425 0.000 0.865 207 T HN 0.326 nan 8.240 nan 0.000 0.435 208 Y N 1.632 122.046 120.300 0.190 0.000 2.128 208 Y HA -0.140 4.444 4.550 0.056 0.000 0.284 208 Y C 2.043 178.059 175.900 0.193 0.000 1.154 208 Y CA 0.908 59.160 58.100 0.254 0.000 1.149 208 Y CB -0.550 37.963 38.460 0.089 0.000 0.976 208 Y HN 0.187 nan 8.280 nan 0.000 0.505 209 I N -0.522 120.284 120.570 0.394 0.000 2.226 209 I HA -0.349 3.854 4.170 0.055 0.000 0.245 209 I C 2.357 178.539 176.117 0.107 0.000 1.100 209 I CA 1.322 62.762 61.300 0.234 0.000 1.374 209 I CB -0.496 37.647 38.000 0.237 0.000 1.057 209 I HN 0.237 nan 8.210 nan 0.000 0.413 210 L N 0.097 121.400 121.223 0.133 0.000 2.079 210 L HA -0.234 4.139 4.340 0.055 0.000 0.210 210 L C 2.444 179.346 176.870 0.053 0.000 1.081 210 L CA 1.429 56.327 54.840 0.097 0.000 0.752 210 L CB -0.437 41.713 42.059 0.151 0.000 0.896 210 L HN 0.297 nan 8.230 nan 0.000 0.433 211 L N -1.191 120.053 121.223 0.034 0.000 2.270 211 L HA -0.077 4.296 4.340 0.055 0.000 0.210 211 L C 2.421 179.101 176.870 -0.316 0.000 1.104 211 L CA 1.216 56.011 54.840 -0.076 0.000 0.804 211 L CB -0.179 41.870 42.059 -0.016 0.000 0.937 211 L HN 0.349 nan 8.230 nan 0.000 0.450 212 S N -2.207 113.250 115.700 -0.404 0.000 2.554 212 S HA 0.235 4.738 4.470 0.055 0.000 0.227 212 S C 1.531 175.850 174.600 -0.468 0.000 1.050 212 S CA 0.419 58.249 58.200 -0.617 0.000 0.927 212 S CB 0.999 63.659 63.200 -0.899 0.000 0.859 212 S HN 0.371 nan 8.310 nan 0.000 0.494 213 G N 1.215 109.852 108.800 -0.272 0.000 2.168 213 G HA2 -0.031 3.962 3.960 0.055 0.000 0.263 213 G HA3 -0.031 3.962 3.960 0.055 0.000 0.263 213 G C 0.187 174.947 174.900 -0.233 0.000 0.977 213 G CA 0.206 45.168 45.100 -0.230 0.000 0.659 213 G HN 1.443 nan 8.290 nan 0.000 0.533 214 A N -0.834 121.867 122.820 -0.200 0.000 2.413 214 A HA 0.885 5.237 4.320 0.055 0.000 0.307 214 A C 0.094 177.784 177.584 0.176 0.000 1.087 214 A CA 0.535 52.533 52.037 -0.066 0.000 0.750 214 A CB 1.779 20.674 19.000 -0.175 0.000 1.296 214 A HN 1.395 nan 8.150 nan 0.000 0.423 215 S N 1.528 117.272 115.700 0.074 0.000 2.429 215 S HA 0.525 5.028 4.470 0.055 0.000 0.302 215 S C -1.378 173.063 174.600 -0.264 0.000 1.115 215 S CA -1.641 56.520 58.200 -0.064 0.000 1.095 215 S CB 0.856 64.011 63.200 -0.075 0.000 0.987 215 S HN 0.515 nan 8.310 nan 0.000 0.474 216 P HA -0.001 nan 4.420 nan 0.000 0.219 216 P C 0.422 177.185 177.300 -0.895 0.000 1.150 216 P CA 1.197 63.552 63.100 -1.241 0.000 0.814 216 P CB 0.009 30.505 31.700 -2.007 0.000 0.787 217 F N -1.695 118.111 119.950 -0.241 0.000 2.682 217 F HA 0.263 4.825 4.527 0.058 0.000 0.308 217 F C 1.050 176.806 175.800 -0.075 0.000 1.093 217 F CA -0.785 57.151 58.000 -0.108 0.000 1.244 217 F CB -0.465 38.498 39.000 -0.061 0.000 1.052 217 F HN -0.222 nan 8.300 nan 0.000 0.573 218 L N 1.588 122.824 121.223 0.023 0.000 2.534 218 L HA 0.453 4.826 4.340 0.055 0.000 0.271 218 L C 0.606 177.501 176.870 0.042 0.000 1.178 218 L CA 0.201 55.055 54.840 0.024 0.000 0.907 218 L CB -0.205 41.852 42.059 -0.003 0.000 1.164 218 L HN 0.151 nan 8.230 nan 0.000 0.482 219 G N 2.974 111.803 108.800 0.048 0.000 2.642 219 G HA2 0.228 4.221 3.960 0.055 0.000 0.291 219 G HA3 0.228 4.221 3.960 0.055 0.000 0.291 219 G C 0.066 174.989 174.900 0.038 0.000 1.345 219 G CA -0.288 44.839 45.100 0.045 0.000 1.043 219 G HN 0.635 nan 8.290 nan 0.000 0.528 220 D N -0.661 119.760 120.400 0.035 0.000 2.347 220 D HA 0.093 4.765 4.640 0.055 0.000 0.213 220 D C 1.293 177.611 176.300 0.029 0.000 0.985 220 D CA 1.032 55.052 54.000 0.033 0.000 0.879 220 D CB 0.361 41.179 40.800 0.031 0.000 0.919 220 D HN 0.459 nan 8.370 nan 0.000 0.526 221 T N -3.566 111.004 114.554 0.027 0.000 2.883 221 T HA 0.359 4.742 4.350 0.055 0.000 0.296 221 T C 0.903 175.614 174.700 0.017 0.000 1.117 221 T CA -0.835 61.278 62.100 0.022 0.000 1.006 221 T CB 2.664 71.546 68.868 0.023 0.000 1.191 221 T HN -0.327 nan 8.240 nan 0.000 0.508 222 K N 0.407 120.811 120.400 0.007 0.000 2.063 222 K HA -0.167 4.185 4.320 0.055 0.000 0.208 222 K C 2.614 179.203 176.600 -0.017 0.000 1.048 222 K CA 1.788 58.067 56.287 -0.013 0.000 0.928 222 K CB -0.124 32.350 32.500 -0.043 0.000 0.713 222 K HN 0.740 nan 8.250 nan 0.000 0.442 223 Q N 1.345 121.140 119.800 -0.008 0.000 2.124 223 Q HA -0.219 4.154 4.340 0.055 0.000 0.202 223 Q C 1.460 177.468 176.000 0.012 0.000 0.977 223 Q CA 1.677 57.480 55.803 0.000 0.000 0.850 223 Q CB -0.337 28.413 28.738 0.020 0.000 0.901 223 Q HN 0.434 nan 8.270 nan 0.000 0.429 224 E N 0.671 120.884 120.200 0.021 0.000 2.072 224 E HA -0.101 4.282 4.350 0.055 0.000 0.191 224 E C 2.084 178.708 176.600 0.039 0.000 0.985 224 E CA 1.692 58.110 56.400 0.031 0.000 0.801 224 E CB -0.031 29.690 29.700 0.034 0.000 0.750 224 E HN 0.457 nan 8.360 nan 0.000 0.452 225 T N 1.641 116.217 114.554 0.035 0.000 2.684 225 T HA -0.155 4.228 4.350 0.055 0.000 0.267 225 T C 1.957 176.669 174.700 0.020 0.000 1.036 225 T CA 0.991 63.120 62.100 0.048 0.000 1.148 225 T CB -0.246 68.642 68.868 0.033 0.000 0.863 225 T HN 0.081 nan 8.240 nan 0.000 0.436 226 L N 0.705 121.926 121.223 -0.003 0.000 2.083 226 L HA -0.061 4.312 4.340 0.055 0.000 0.209 226 L C 3.039 179.883 176.870 -0.044 0.000 1.083 226 L CA 1.149 55.970 54.840 -0.031 0.000 0.752 226 L CB -0.679 41.377 42.059 -0.006 0.000 0.899 226 L HN 0.238 nan 8.230 nan 0.000 0.433 227 A N 0.415 123.231 122.820 -0.007 0.000 1.933 227 A HA -0.226 4.126 4.320 0.055 0.000 0.218 227 A C 2.018 179.609 177.584 0.011 0.000 1.175 227 A CA 2.084 54.122 52.037 0.002 0.000 0.628 227 A CB -0.805 18.207 19.000 0.021 0.000 0.814 227 A HN 0.530 nan 8.150 nan 0.000 0.444 228 N N -0.252 118.477 118.700 0.049 0.000 2.120 228 N HA -0.119 4.654 4.740 0.055 0.000 0.188 228 N C 1.586 177.134 175.510 0.064 0.000 1.024 228 N CA 1.324 54.458 53.050 0.140 0.000 0.852 228 N CB -0.245 38.395 38.487 0.254 0.000 1.003 228 N HN 0.255 nan 8.380 nan 0.000 0.424 229 V N 0.425 120.227 119.914 -0.186 0.000 2.255 229 V HA -0.248 3.904 4.120 0.055 0.000 0.247 229 V C 2.417 178.282 176.094 -0.381 0.000 1.051 229 V CA 1.778 63.722 62.300 -0.594 0.000 1.018 229 V CB -0.631 30.868 31.823 -0.540 0.000 0.641 229 V HN 0.338 nan 8.190 nan 0.000 0.445 230 S N -0.300 115.257 115.700 -0.239 0.000 2.402 230 S HA -0.098 4.405 4.470 0.055 0.000 0.229 230 S C 1.863 176.412 174.600 -0.086 0.000 1.021 230 S CA 1.342 59.428 58.200 -0.191 0.000 0.974 230 S CB -0.263 62.861 63.200 -0.126 0.000 0.800 230 S HN 0.616 nan 8.310 nan 0.000 0.484 231 A N 0.197 123.007 122.820 -0.017 0.000 2.238 231 A HA 0.423 4.776 4.320 0.055 0.000 0.208 231 A C 1.012 178.674 177.584 0.129 0.000 1.177 231 A CA 0.528 52.594 52.037 0.048 0.000 0.804 231 A CB -0.414 18.621 19.000 0.057 0.000 0.823 231 A HN 0.932 nan 8.150 nan 0.000 0.482 232 V N -0.334 119.697 119.914 0.195 0.000 5.616 232 V HA -0.259 3.894 4.120 0.055 0.000 0.301 232 V C 0.287 176.678 176.094 0.495 0.000 0.564 232 V CA 1.306 63.886 62.300 0.467 0.000 0.653 232 V CB -2.634 29.440 31.823 0.420 0.000 0.372 232 V HN 0.843 nan 8.190 nan 0.000 1.029 233 N N 1.745 120.740 118.700 0.492 0.000 3.034 233 N HA 0.517 5.289 4.740 0.055 0.000 0.265 233 N C -0.566 175.102 175.510 0.264 0.000 1.166 233 N CA -0.544 52.678 53.050 0.287 0.000 1.081 233 N CB 0.296 38.905 38.487 0.204 0.000 1.378 233 N HN 0.768 nan 8.380 nan 0.000 0.520 234 Y N 0.323 120.564 120.300 -0.098 0.000 2.588 234 Y HA 0.594 5.178 4.550 0.056 0.000 0.343 234 Y C -1.370 174.318 175.900 -0.353 0.000 1.065 234 Y CA -1.222 56.607 58.100 -0.451 0.000 1.038 234 Y CB 0.986 38.794 38.460 -1.086 0.000 1.297 234 Y HN 0.330 nan 8.280 nan 0.000 0.467 235 E N 1.455 121.326 120.200 -0.549 0.000 2.430 235 E HA 0.432 4.815 4.350 0.055 0.000 0.279 235 E C -2.115 174.286 176.600 -0.331 0.000 1.003 235 E CA -0.993 55.057 56.400 -0.584 0.000 0.801 235 E CB 1.854 31.380 29.700 -0.289 0.000 1.313 235 E HN 0.460 nan 8.360 nan 0.000 0.459 236 F N 1.803 121.654 119.950 -0.164 0.000 2.405 236 F HA 0.216 4.776 4.527 0.055 0.000 0.358 236 F C 0.507 176.271 175.800 -0.060 0.000 1.151 236 F CA -0.510 57.289 58.000 -0.336 0.000 1.161 236 F CB 0.627 39.229 39.000 -0.662 0.000 1.245 236 F HN 0.187 nan 8.300 nan 0.000 0.545 237 E N 2.921 123.323 120.200 0.337 0.000 2.366 237 E HA -0.036 4.347 4.350 0.055 0.000 0.266 237 E C 0.634 177.363 176.600 0.215 0.000 1.015 237 E CA 0.132 56.652 56.400 0.201 0.000 0.906 237 E CB 0.647 30.387 29.700 0.066 0.000 0.979 237 E HN 0.547 nan 8.360 nan 0.000 0.443 238 D N 2.511 122.959 120.400 0.081 0.000 2.149 238 D HA -0.203 4.470 4.640 0.055 0.000 0.198 238 D C 1.496 177.807 176.300 0.019 0.000 0.990 238 D CA 1.099 55.140 54.000 0.067 0.000 0.839 238 D CB 0.144 40.955 40.800 0.018 0.000 0.948 238 D HN 0.627 nan 8.370 nan 0.000 0.460 239 E N -0.645 119.488 120.200 -0.113 0.000 2.160 239 E HA -0.194 4.189 4.350 0.055 0.000 0.195 239 E C 1.463 178.017 176.600 -0.076 0.000 0.991 239 E CA 1.008 57.300 56.400 -0.180 0.000 0.810 239 E CB 0.015 29.491 29.700 -0.372 0.000 0.742 239 E HN 0.513 nan 8.360 nan 0.000 0.466 240 Y N -2.483 117.835 120.300 0.029 0.000 2.503 240 Y HA 0.083 4.665 4.550 0.055 0.000 0.277 240 Y C 1.053 176.763 175.900 -0.317 0.000 1.102 240 Y CA -0.361 57.646 58.100 -0.155 0.000 1.261 240 Y CB 0.530 38.861 38.460 -0.215 0.000 1.096 240 Y HN -0.012 nan 8.280 nan 0.000 0.546 241 F N -1.006 118.998 119.950 0.089 0.000 2.706 241 F HA 0.075 4.635 4.527 0.054 0.000 0.313 241 F C 2.153 177.933 175.800 -0.032 0.000 1.096 241 F CA -0.075 57.926 58.000 0.002 0.000 1.219 241 F CB 0.158 39.144 39.000 -0.022 0.000 1.051 241 F HN -0.079 nan 8.300 nan 0.000 0.568 242 S N -0.297 115.472 115.700 0.115 0.000 2.419 242 S HA -0.205 4.298 4.470 0.055 0.000 0.235 242 S C 1.166 175.785 174.600 0.031 0.000 1.019 242 S CA 1.557 59.791 58.200 0.057 0.000 0.982 242 S CB -0.616 62.603 63.200 0.031 0.000 0.789 242 S HN 0.534 nan 8.310 nan 0.000 0.490 243 N N 0.599 119.312 118.700 0.023 0.000 2.238 243 N HA 0.194 4.967 4.740 0.055 0.000 0.222 243 N C -0.974 174.544 175.510 0.013 0.000 1.133 243 N CA -0.115 52.942 53.050 0.011 0.000 0.854 243 N CB 0.748 39.238 38.487 0.004 0.000 1.041 243 N HN 0.234 nan 8.380 nan 0.000 0.510 244 T N 0.468 115.037 114.554 0.024 0.000 2.837 244 T HA 0.200 4.583 4.350 0.055 0.000 0.285 244 T C 0.486 175.180 174.700 -0.011 0.000 0.984 244 T CA -0.671 61.445 62.100 0.027 0.000 1.049 244 T CB 1.391 70.313 68.868 0.090 0.000 0.947 244 T HN 0.133 nan 8.240 nan 0.000 0.472 245 S N 1.911 117.600 115.700 -0.019 0.000 2.579 245 S HA 0.349 4.852 4.470 0.055 0.000 0.275 245 S C 1.663 176.176 174.600 -0.145 0.000 1.345 245 S CA -0.328 57.845 58.200 -0.046 0.000 1.031 245 S CB 0.723 63.937 63.200 0.023 0.000 0.892 245 S HN 0.800 nan 8.310 nan 0.000 0.529 246 A N 2.487 125.236 122.820 -0.118 0.000 1.972 246 A HA 0.032 4.385 4.320 0.055 0.000 0.219 246 A C 2.090 179.570 177.584 -0.173 0.000 1.169 246 A CA 1.013 52.954 52.037 -0.161 0.000 0.635 246 A CB -0.845 18.096 19.000 -0.099 0.000 0.810 246 A HN 0.889 nan 8.150 nan 0.000 0.446 247 L N -0.908 120.245 121.223 -0.117 0.000 2.083 247 L HA -0.218 4.154 4.340 0.055 0.000 0.209 247 L C 3.055 179.708 176.870 -0.361 0.000 1.083 247 L CA 1.167 55.964 54.840 -0.071 0.000 0.752 247 L CB -0.458 41.658 42.059 0.095 0.000 0.899 247 L HN 0.482 nan 8.230 nan 0.000 0.433 248 A N -0.008 122.331 122.820 -0.802 0.000 1.902 248 A HA -0.247 4.106 4.320 0.055 0.000 0.217 248 A C 2.243 179.383 177.584 -0.739 0.000 1.181 248 A CA 1.757 52.919 52.037 -1.459 0.000 0.623 248 A CB -0.335 17.985 19.000 -1.133 0.000 0.818 248 A HN 0.339 nan 8.150 nan 0.000 0.443 249 K N -0.413 119.644 120.400 -0.570 0.000 2.097 249 K HA -0.168 4.185 4.320 0.055 0.000 0.206 249 K C 1.885 178.335 176.600 -0.250 0.000 1.049 249 K CA 1.292 57.176 56.287 -0.671 0.000 0.933 249 K CB -0.210 31.656 32.500 -1.057 0.000 0.717 249 K HN 0.607 nan 8.250 nan 0.000 0.442 250 D N 0.623 120.937 120.400 -0.144 0.000 2.104 250 D HA -0.203 4.470 4.640 0.055 0.000 0.194 250 D C 1.813 178.171 176.300 0.096 0.000 0.994 250 D CA 1.074 55.104 54.000 0.049 0.000 0.830 250 D CB -0.035 40.844 40.800 0.131 0.000 0.959 250 D HN 0.116 nan 8.370 nan 0.000 0.452 251 F N 1.374 121.190 119.950 -0.223 0.000 2.095 251 F HA -0.173 4.387 4.527 0.055 0.000 0.298 251 F C 2.376 178.067 175.800 -0.182 0.000 1.104 251 F CA 1.425 59.147 58.000 -0.462 0.000 1.232 251 F CB -0.344 38.295 39.000 -0.602 0.000 0.987 251 F HN -0.074 nan 8.300 nan 0.000 0.475 252 I N 0.114 120.720 120.570 0.061 0.000 2.179 252 I HA -0.304 3.899 4.170 0.055 0.000 0.242 252 I C 2.537 178.666 176.117 0.020 0.000 1.088 252 I CA 1.389 62.733 61.300 0.072 0.000 1.357 252 I CB -0.528 37.651 38.000 0.298 0.000 1.051 252 I HN 0.079 nan 8.210 nan 0.000 0.409 253 R N 0.517 121.113 120.500 0.161 0.000 2.127 253 R HA -0.136 4.237 4.340 0.055 0.000 0.238 253 R C 2.194 178.528 176.300 0.058 0.000 1.134 253 R CA 1.181 57.390 56.100 0.181 0.000 0.975 253 R CB -0.241 30.189 30.300 0.216 0.000 0.865 253 R HN 0.385 nan 8.270 nan 0.000 0.447 254 R N 0.024 120.514 120.500 -0.017 0.000 2.299 254 R HA 0.059 4.432 4.340 0.055 0.000 0.197 254 R C 1.698 177.943 176.300 -0.092 0.000 0.971 254 R CA 0.467 56.547 56.100 -0.033 0.000 1.030 254 R CB 0.193 30.485 30.300 -0.013 0.000 0.932 254 R HN 0.229 nan 8.270 nan 0.000 0.477 255 L N -0.188 120.930 121.223 -0.175 0.000 2.388 255 L HA 0.126 4.498 4.340 0.055 0.000 0.209 255 L C 0.856 177.616 176.870 -0.183 0.000 1.061 255 L CA 0.221 54.954 54.840 -0.178 0.000 0.834 255 L CB 0.216 42.107 42.059 -0.280 0.000 1.029 255 L HN 0.071 nan 8.230 nan 0.000 0.473 256 L N 1.862 122.887 121.223 -0.330 0.000 2.583 256 L HA 0.197 4.570 4.340 0.055 0.000 0.239 256 L C -0.827 176.027 176.870 -0.026 0.000 1.347 256 L CA -0.256 54.199 54.840 -0.642 0.000 1.246 256 L CB -0.119 41.373 42.059 -0.946 0.000 1.496 256 L HN -0.063 nan 8.230 nan 0.000 0.413 257 V N 0.875 120.941 119.914 0.254 0.000 2.448 257 V HA 0.141 4.294 4.120 0.055 0.000 0.295 257 V C 1.054 177.383 176.094 0.392 0.000 1.025 257 V CA -0.712 61.764 62.300 0.292 0.000 0.859 257 V CB 2.222 34.145 31.823 0.167 0.000 0.988 257 V HN 0.458 nan 8.190 nan 0.000 0.431 258 K N 2.398 122.965 120.400 0.279 0.000 2.026 258 K HA -0.132 4.221 4.320 0.055 0.000 0.208 258 K C 0.860 177.481 176.600 0.036 0.000 1.048 258 K CA 1.408 57.760 56.287 0.109 0.000 0.929 258 K CB 0.076 32.608 32.500 0.054 0.000 0.713 258 K HN 0.774 nan 8.250 nan 0.000 0.439 259 D N 0.510 120.944 120.400 0.058 0.000 2.346 259 D HA 0.026 4.699 4.640 0.055 0.000 0.260 259 D C -1.928 174.402 176.300 0.050 0.000 1.252 259 D CA -2.114 51.906 54.000 0.034 0.000 0.895 259 D CB 1.467 42.290 40.800 0.038 0.000 1.097 259 D HN 0.023 nan 8.370 nan 0.000 0.489 260 P HA -0.114 nan 4.420 nan 0.000 0.220 260 P C 0.837 178.169 177.300 0.052 0.000 1.148 260 P CA 1.170 64.298 63.100 0.046 0.000 0.803 260 P CB 0.239 31.951 31.700 0.020 0.000 0.782 261 K N -0.299 120.125 120.400 0.040 0.000 2.283 261 K HA -0.060 4.292 4.320 0.055 0.000 0.202 261 K C 1.546 178.174 176.600 0.047 0.000 1.048 261 K CA 0.878 57.188 56.287 0.039 0.000 0.948 261 K CB -0.089 32.428 32.500 0.029 0.000 0.742 261 K HN 0.097 nan 8.250 nan 0.000 0.458 262 K N 0.629 121.062 120.400 0.054 0.000 2.367 262 K HA 0.066 4.419 4.320 0.055 0.000 0.194 262 K C 0.663 177.303 176.600 0.067 0.000 1.027 262 K CA 0.034 56.356 56.287 0.058 0.000 1.075 262 K CB 0.296 32.831 32.500 0.059 0.000 0.845 262 K HN 0.067 nan 8.250 nan 0.000 0.529 263 R N 0.972 121.518 120.500 0.078 0.000 2.594 263 R HA 0.179 4.551 4.340 0.055 0.000 0.272 263 R C 0.221 176.557 176.300 0.060 0.000 1.074 263 R CA -0.105 56.042 56.100 0.079 0.000 1.105 263 R CB 0.483 30.853 30.300 0.117 0.000 1.008 263 R HN -0.024 nan 8.270 nan 0.000 0.472 264 M N 2.683 122.301 119.600 0.030 0.000 2.251 264 M HA -0.024 4.489 4.480 0.055 0.000 0.343 264 M C 0.724 177.060 176.300 0.060 0.000 1.245 264 M CA 0.639 55.957 55.300 0.030 0.000 1.061 264 M CB 0.673 33.252 32.600 -0.036 0.000 1.723 264 M HN 0.742 nan 8.290 nan 0.000 0.449 265 T N -0.511 114.096 114.554 0.087 0.000 2.788 265 T HA 0.220 4.602 4.350 0.055 0.000 0.280 265 T C 0.992 175.782 174.700 0.149 0.000 0.984 265 T CA -0.908 61.268 62.100 0.126 0.000 0.972 265 T CB 0.995 69.939 68.868 0.127 0.000 1.039 265 T HN 0.590 nan 8.240 nan 0.000 0.530 266 I N 0.895 121.593 120.570 0.213 0.000 2.264 266 I HA -0.138 4.065 4.170 0.055 0.000 0.248 266 I C 2.696 178.939 176.117 0.210 0.000 1.111 266 I CA 1.609 63.036 61.300 0.212 0.000 1.382 266 I CB -0.707 37.431 38.000 0.230 0.000 1.060 266 I HN 0.752 nan 8.210 nan 0.000 0.418 267 Q N -0.154 119.786 119.800 0.233 0.000 2.084 267 Q HA -0.214 4.159 4.340 0.055 0.000 0.202 267 Q C 1.863 177.935 176.000 0.119 0.000 0.978 267 Q CA 1.727 57.635 55.803 0.174 0.000 0.844 267 Q CB -0.213 28.647 28.738 0.204 0.000 0.898 267 Q HN 0.515 nan 8.270 nan 0.000 0.426 268 D N 0.074 120.550 120.400 0.127 0.000 2.123 268 D HA -0.124 4.549 4.640 0.055 0.000 0.196 268 D C 1.963 178.367 176.300 0.174 0.000 0.992 268 D CA 1.296 55.373 54.000 0.128 0.000 0.833 268 D CB -0.186 40.679 40.800 0.109 0.000 0.954 268 D HN 0.071 nan 8.370 nan 0.000 0.455 269 S N 0.189 115.990 115.700 0.168 0.000 2.399 269 S HA -0.047 4.456 4.470 0.055 0.000 0.231 269 S C 2.133 176.934 174.600 0.334 0.000 1.022 269 S CA 0.400 58.762 58.200 0.270 0.000 0.983 269 S CB -0.073 63.256 63.200 0.215 0.000 0.803 269 S HN 0.246 nan 8.310 nan 0.000 0.480 270 L N 0.890 122.215 121.223 0.170 0.000 2.313 270 L HA 0.023 4.396 4.340 0.055 0.000 0.214 270 L C 2.209 179.133 176.870 0.089 0.000 1.119 270 L CA 0.678 55.566 54.840 0.078 0.000 0.809 270 L CB -0.179 41.834 42.059 -0.076 0.000 0.933 270 L HN 0.202 nan 8.230 nan 0.000 0.449 271 Q N -1.509 118.365 119.800 0.124 0.000 2.392 271 Q HA 0.050 4.423 4.340 0.055 0.000 0.203 271 Q C 0.575 176.672 176.000 0.161 0.000 0.917 271 Q CA 0.176 56.043 55.803 0.107 0.000 0.939 271 Q CB -0.106 28.679 28.738 0.078 0.000 1.063 271 Q HN 0.406 nan 8.270 nan 0.000 0.516 272 H N 2.437 121.610 119.070 0.172 0.000 2.928 272 H HA -0.004 4.585 4.556 0.055 0.000 0.338 272 H C -1.664 173.788 175.328 0.208 0.000 1.047 272 H CA -1.140 55.048 56.048 0.233 0.000 1.435 272 H CB 1.340 31.360 29.762 0.431 0.000 1.428 272 H HN -0.157 nan 8.280 nan 0.000 0.590 273 P HA -0.152 nan 4.420 nan 0.000 0.220 273 P C 1.242 178.698 177.300 0.260 0.000 1.144 273 P CA 1.023 64.153 63.100 0.048 0.000 0.800 273 P CB -0.137 31.526 31.700 -0.063 0.000 0.772 274 W N -0.228 121.278 121.300 0.344 0.000 2.425 274 W HA -0.068 4.624 4.660 0.054 0.000 0.277 274 W C 1.555 178.089 176.519 0.024 0.000 1.231 274 W CA 1.172 58.623 57.345 0.176 0.000 1.248 274 W CB -0.239 29.302 29.460 0.136 0.000 1.117 274 W HN -0.168 nan 8.180 nan 0.000 0.568 275 I N -0.269 120.362 120.570 0.102 0.000 3.039 275 I HA 0.012 4.214 4.170 0.055 0.000 0.270 275 I C 0.926 177.009 176.117 -0.057 0.000 1.150 275 I CA 0.277 61.506 61.300 -0.118 0.000 1.448 275 I CB -1.396 36.587 38.000 -0.028 0.000 1.197 275 I HN -0.307 nan 8.210 nan 0.000 0.450 276 K N 4.441 124.862 120.400 0.035 0.000 2.453 276 K HA 0.053 4.406 4.320 0.055 0.000 0.280 276 K C -1.967 174.620 176.600 -0.021 0.000 1.045 276 K CA -0.854 55.439 56.287 0.010 0.000 1.059 276 K CB 0.416 32.936 32.500 0.034 0.000 0.901 276 K HN 0.050 nan 8.250 nan 0.000 0.475 292 Q N 0.228 119.786 119.800 -0.404 0.000 2.360 292 Q HA 0.201 4.574 4.340 0.055 0.000 0.202 292 Q C -0.488 175.078 176.000 -0.724 0.000 0.915 292 Q CA 0.435 55.799 55.803 -0.730 0.000 0.943 292 Q CB 0.017 27.730 28.738 -1.710 0.000 1.064 292 Q HN 0.357 nan 8.270 nan 0.000 0.511 293 F N 1.779 121.623 119.950 -0.177 0.000 2.450 293 F HA 0.417 4.974 4.527 0.050 0.000 0.332 293 F C 0.827 176.585 175.800 -0.069 0.000 1.093 293 F CA -1.010 56.921 58.000 -0.115 0.000 1.003 293 F CB 1.337 40.275 39.000 -0.103 0.000 1.151 293 F HN -0.162 nan 8.300 nan 0.000 0.474 294 E N 0.000 120.291 120.200 0.152 0.000 2.725 294 E HA 0.000 4.383 4.350 0.055 0.000 0.291 294 E CA 0.000 56.447 56.400 0.079 0.000 0.976 294 E CB 0.000 29.733 29.700 0.055 0.000 0.812 294 E HN 0.000 nan 8.360 nan 0.000 0.440