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 2scu_1_D DATA FIRST_RESID 1 DATA SEQUENCE SILIDKNTKV ICQGFTGSQG TFHSEQAIAY GTKMVGGVTP GKGGTTHLGL DATA SEQUENCE PVFNTVREAV AATGATASVI YVPAPFCKDS ILEAIDAGIK LIITITEGIP DATA SEQUENCE TLDMLTVKVK LDEAGVRMIG PNCPGVITPG ECKIGIQPGH IHKPGKVGIV DATA SEQUENCE SRSGTLTYEA VKQTTDYGFG QSTCVGIGGD PIPGSNFIDI LEMFEKDPQT DATA SEQUENCE EAIVMIGEIG GSAEEEAAAY IKEHVTKPVV GYIAGVTAPK GKRMGXAGAI DATA SEQUENCE IAGGKGTADE KFAALEAAGV KTVRSLADIG EALKTV 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.648 174.600 0.080 0.000 1.055 1 S CA 0.000 58.273 58.200 0.121 0.000 1.107 1 S CB 0.000 63.255 63.200 0.092 0.000 0.593 2 I N 1.882 122.494 120.570 0.069 0.000 3.112 2 I HA 0.299 4.468 4.170 -0.000 0.000 0.284 2 I C 1.714 177.808 176.117 -0.039 0.000 1.227 2 I CA -0.106 61.171 61.300 -0.039 0.000 1.369 2 I CB 0.118 37.987 38.000 -0.219 0.000 1.376 2 I HN 0.755 nan 8.210 nan 0.000 0.608 3 L N 1.666 122.848 121.223 -0.068 0.000 3.445 3 L HA -0.338 4.002 4.340 -0.000 0.000 0.349 3 L C 0.705 177.561 176.870 -0.023 0.000 4.406 3 L CA 2.247 57.055 54.840 -0.053 0.000 0.588 3 L CB -1.748 40.270 42.059 -0.067 0.000 3.515 3 L HN 0.876 nan 8.230 nan 0.000 0.667 4 I N -2.777 117.790 120.570 -0.004 0.000 3.322 4 I HA 0.862 5.031 4.170 -0.000 0.000 0.313 4 I C -0.868 175.266 176.117 0.028 0.000 1.129 4 I CA -0.303 61.003 61.300 0.009 0.000 0.963 4 I CB 2.222 40.227 38.000 0.009 0.000 1.273 4 I HN 0.338 nan 8.210 nan 0.000 0.473 5 D N -0.399 120.020 120.400 0.033 0.000 3.010 5 D HA 0.108 4.748 4.640 -0.000 0.000 0.353 5 D C 0.080 176.405 176.300 0.042 0.000 1.415 5 D CA -0.750 53.276 54.000 0.043 0.000 0.864 5 D CB 0.897 41.719 40.800 0.035 0.000 1.445 5 D HN 0.614 nan 8.370 nan 0.000 0.516 6 K N -0.792 119.631 120.400 0.038 0.000 2.152 6 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 6 K C 0.705 177.320 176.600 0.025 0.000 1.048 6 K CA 1.532 57.838 56.287 0.031 0.000 0.933 6 K CB -0.262 32.250 32.500 0.020 0.000 0.721 6 K HN 0.344 nan 8.250 nan 0.000 0.447 7 N N 0.166 118.879 118.700 0.021 0.000 2.409 7 N HA -0.031 4.708 4.740 -0.000 0.000 0.174 7 N C -0.182 175.336 175.510 0.014 0.000 1.037 7 N CA 0.433 53.492 53.050 0.015 0.000 0.898 7 N CB -0.015 38.479 38.487 0.011 0.000 1.010 7 N HN 0.049 nan 8.380 nan 0.000 0.445 8 T N 3.367 117.931 114.554 0.015 0.000 2.800 8 T HA -0.039 4.310 4.350 -0.000 0.000 0.283 8 T C 0.476 175.184 174.700 0.014 0.000 0.999 8 T CA 0.550 62.657 62.100 0.011 0.000 1.176 8 T CB 0.032 68.908 68.868 0.013 0.000 0.973 8 T HN 0.202 nan 8.240 nan 0.000 0.519 9 K N 2.154 122.558 120.400 0.006 0.000 2.182 9 K HA 0.712 5.032 4.320 -0.000 0.000 0.262 9 K C -1.243 175.357 176.600 -0.000 0.000 0.957 9 K CA -0.984 55.307 56.287 0.006 0.000 0.842 9 K CB 1.815 34.316 32.500 0.002 0.000 1.099 9 K HN 0.243 nan 8.250 nan 0.000 0.438 10 V N 4.297 124.212 119.914 0.002 0.000 2.577 10 V HA 0.360 4.480 4.120 -0.000 0.000 0.303 10 V C -0.347 175.735 176.094 -0.021 0.000 1.042 10 V CA -0.910 61.388 62.300 -0.002 0.000 0.872 10 V CB 1.654 33.488 31.823 0.018 0.000 0.998 10 V HN 0.792 nan 8.190 nan 0.000 0.423 11 I N 2.215 122.767 120.570 -0.031 0.000 2.577 11 I HA 0.683 4.853 4.170 -0.000 0.000 0.305 11 I C -0.162 175.930 176.117 -0.042 0.000 0.986 11 I CA -0.304 60.959 61.300 -0.062 0.000 1.189 11 I CB 1.535 39.515 38.000 -0.034 0.000 1.355 11 I HN 0.592 nan 8.210 nan 0.000 0.476 12 C N 4.692 123.941 119.300 -0.086 0.000 2.281 12 C HA 0.391 4.851 4.460 -0.000 0.000 0.325 12 C C 0.008 175.081 174.990 0.138 0.000 1.282 12 C CA -0.213 58.862 59.018 0.095 0.000 1.640 12 C CB 0.435 28.395 27.740 0.367 0.000 2.288 12 C HN 0.849 nan 8.230 nan 0.000 0.507 13 Q N 3.222 123.090 119.800 0.114 0.000 2.314 13 Q HA 0.455 4.795 4.340 -0.000 0.000 0.257 13 Q C 0.982 177.090 176.000 0.180 0.000 0.975 13 Q CA 0.710 56.584 55.803 0.117 0.000 0.933 13 Q CB 1.318 30.090 28.738 0.058 0.000 1.195 13 Q HN 1.212 nan 8.270 nan 0.000 0.426 14 G N 2.226 111.148 108.800 0.204 0.000 2.179 14 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.220 14 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.220 14 G C 0.329 175.391 174.900 0.271 0.000 0.990 14 G CA 0.014 45.243 45.100 0.215 0.000 0.646 14 G HN 0.711 nan 8.290 nan 0.000 0.517 15 F N 2.689 122.720 119.950 0.134 0.000 2.135 15 F HA -0.209 4.318 4.527 -0.000 0.000 0.300 15 F C 2.706 178.515 175.800 0.015 0.000 1.074 15 F CA 3.215 61.296 58.000 0.134 0.000 1.262 15 F CB -0.194 38.882 39.000 0.126 0.000 1.013 15 F HN 0.392 nan 8.300 nan 0.000 0.489 16 T N -2.250 112.200 114.554 -0.174 0.000 3.100 16 T HA 0.301 4.651 4.350 -0.000 0.000 0.253 16 T C 1.223 175.789 174.700 -0.223 0.000 1.118 16 T CA 0.257 62.051 62.100 -0.510 0.000 1.058 16 T CB -0.863 67.728 68.868 -0.462 0.000 0.953 16 T HN 0.329 nan 8.240 nan 0.000 0.515 17 G N 0.791 109.550 108.800 -0.068 0.000 2.599 17 G HA2 0.400 4.359 3.960 -0.000 0.000 0.264 17 G HA3 0.400 4.359 3.960 -0.000 0.000 0.264 17 G C 0.883 175.776 174.900 -0.012 0.000 1.200 17 G CA -0.207 44.883 45.100 -0.017 0.000 0.896 17 G HN 0.184 nan 8.290 nan 0.000 0.536 18 S N 0.045 115.741 115.700 -0.008 0.000 2.380 18 S HA -0.224 4.246 4.470 -0.000 0.000 0.229 18 S C 2.367 176.942 174.600 -0.042 0.000 1.050 18 S CA 1.601 59.789 58.200 -0.020 0.000 1.100 18 S CB -0.304 62.877 63.200 -0.031 0.000 0.984 18 S HN 0.613 nan 8.310 nan 0.000 0.434 19 Q N 0.479 120.240 119.800 -0.065 0.000 2.079 19 Q HA -0.003 4.336 4.340 -0.000 0.000 0.200 19 Q C 2.558 178.351 176.000 -0.345 0.000 0.974 19 Q CA 1.532 57.238 55.803 -0.162 0.000 0.840 19 Q CB -1.083 27.571 28.738 -0.139 0.000 0.898 19 Q HN 0.631 nan 8.270 nan 0.000 0.430 20 G N 0.331 108.985 108.800 -0.243 0.000 2.421 20 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 20 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 20 G C 1.484 176.367 174.900 -0.030 0.000 1.171 20 G CA 1.496 46.551 45.100 -0.075 0.000 0.775 20 G HN 0.324 nan 8.290 nan 0.000 0.543 21 T N 1.000 115.522 114.554 -0.053 0.000 2.555 21 T HA -0.201 4.149 4.350 -0.000 0.000 0.264 21 T C 1.907 176.556 174.700 -0.085 0.000 1.083 21 T CA 1.459 63.512 62.100 -0.078 0.000 1.179 21 T CB -0.524 68.350 68.868 0.010 0.000 0.863 21 T HN 0.228 nan 8.240 nan 0.000 0.412 22 F N 1.992 121.821 119.950 -0.203 0.000 2.045 22 F HA -0.297 4.229 4.527 -0.000 0.000 0.297 22 F C 2.509 178.152 175.800 -0.261 0.000 1.114 22 F CA 1.928 59.770 58.000 -0.264 0.000 1.207 22 F CB -0.560 38.214 39.000 -0.378 0.000 0.964 22 F HN 0.307 nan 8.300 nan 0.000 0.486 23 H N -0.684 118.407 119.070 0.036 0.000 2.524 23 H HA 0.002 4.558 4.556 -0.000 0.000 0.282 23 H C 2.434 177.745 175.328 -0.028 0.000 1.016 23 H CA 1.163 57.198 56.048 -0.023 0.000 1.270 23 H CB -0.245 29.523 29.762 0.009 0.000 1.394 23 H HN 0.324 nan 8.280 nan 0.000 0.568 24 S N 0.077 115.837 115.700 0.099 0.000 2.371 24 S HA -0.079 4.391 4.470 -0.000 0.000 0.221 24 S C 1.978 176.604 174.600 0.043 0.000 1.036 24 S CA 0.348 58.650 58.200 0.169 0.000 0.965 24 S CB 0.189 63.582 63.200 0.321 0.000 0.845 24 S HN 0.447 nan 8.310 nan 0.000 0.475 25 E N 1.058 121.205 120.200 -0.089 0.000 2.136 25 E HA -0.244 4.106 4.350 -0.000 0.000 0.202 25 E C 2.162 178.691 176.600 -0.119 0.000 1.019 25 E CA 1.431 57.749 56.400 -0.137 0.000 0.819 25 E CB -0.086 29.461 29.700 -0.255 0.000 0.739 25 E HN 0.534 nan 8.360 nan 0.000 0.458 26 Q N -0.900 118.792 119.800 -0.180 0.000 2.245 26 Q HA -0.031 4.309 4.340 -0.000 0.000 0.201 26 Q C 2.052 178.066 176.000 0.023 0.000 0.955 26 Q CA 0.975 56.718 55.803 -0.100 0.000 0.870 26 Q CB 0.098 28.733 28.738 -0.171 0.000 0.945 26 Q HN 0.227 nan 8.270 nan 0.000 0.461 27 A N 1.290 124.144 122.820 0.057 0.000 1.898 27 A HA -0.055 4.265 4.320 -0.000 0.000 0.214 27 A C 2.100 179.759 177.584 0.124 0.000 1.183 27 A CA 0.468 52.566 52.037 0.100 0.000 0.622 27 A CB -0.473 18.598 19.000 0.118 0.000 0.824 27 A HN 0.224 nan 8.150 nan 0.000 0.444 28 I N -0.155 120.472 120.570 0.095 0.000 2.163 28 I HA -0.326 3.844 4.170 -0.000 0.000 0.243 28 I C 2.929 179.090 176.117 0.073 0.000 1.085 28 I CA 1.238 62.586 61.300 0.080 0.000 1.347 28 I CB -0.123 37.913 38.000 0.060 0.000 1.044 28 I HN 0.375 nan 8.210 nan 0.000 0.408 29 A N -0.478 122.381 122.820 0.065 0.000 1.898 29 A HA -0.288 4.032 4.320 -0.000 0.000 0.216 29 A C 2.161 179.814 177.584 0.115 0.000 1.181 29 A CA 1.247 53.322 52.037 0.063 0.000 0.620 29 A CB -1.079 17.944 19.000 0.039 0.000 0.819 29 A HN 0.548 nan 8.150 nan 0.000 0.442 30 Y N 0.901 121.206 120.300 0.009 0.000 2.716 30 Y HA 0.195 4.744 4.550 -0.000 0.000 0.302 30 Y C 1.335 177.245 175.900 0.015 0.000 1.160 30 Y CA 0.501 58.611 58.100 0.016 0.000 1.362 30 Y CB -0.594 37.873 38.460 0.011 0.000 0.988 30 Y HN 0.521 nan 8.280 nan 0.000 0.546 31 G N 1.556 110.409 108.800 0.088 0.000 2.341 31 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.278 31 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.278 31 G C -0.200 174.751 174.900 0.085 0.000 1.111 31 G CA 0.304 45.423 45.100 0.032 0.000 0.982 31 G HN 0.379 nan 8.290 nan 0.000 0.502 32 T N 0.441 115.070 114.554 0.125 0.000 2.829 32 T HA 0.447 4.796 4.350 -0.000 0.000 0.282 32 T C 0.708 175.453 174.700 0.075 0.000 0.990 32 T CA -0.533 61.635 62.100 0.113 0.000 1.028 32 T CB 1.494 70.437 68.868 0.125 0.000 0.951 32 T HN 0.305 nan 8.240 nan 0.000 0.460 33 K N 3.348 123.782 120.400 0.057 0.000 2.081 33 K HA 0.160 4.480 4.320 -0.000 0.000 0.230 33 K C 0.022 176.643 176.600 0.036 0.000 1.199 33 K CA -0.079 56.232 56.287 0.040 0.000 1.130 33 K CB -0.056 32.462 32.500 0.029 0.000 1.386 33 K HN 0.338 nan 8.250 nan 0.000 0.280 34 M N 3.385 123.012 119.600 0.044 0.000 2.383 34 M HA -0.011 4.469 4.480 -0.000 0.000 0.337 34 M C 1.313 177.615 176.300 0.003 0.000 1.422 34 M CA 0.158 55.477 55.300 0.031 0.000 1.333 34 M CB 0.381 33.026 32.600 0.075 0.000 1.488 34 M HN 0.268 nan 8.290 nan 0.000 0.454 35 V N 0.922 120.830 119.914 -0.010 0.000 3.041 35 V HA 0.403 4.523 4.120 -0.000 0.000 0.260 35 V C 0.826 176.916 176.094 -0.008 0.000 1.105 35 V CA 0.991 63.291 62.300 0.001 0.000 1.125 35 V CB -0.861 30.970 31.823 0.014 0.000 0.730 35 V HN 0.898 nan 8.190 nan 0.000 0.479 36 G N -1.974 106.759 108.800 -0.113 0.000 2.350 36 G HA2 0.514 4.474 3.960 -0.000 0.000 0.304 36 G HA3 0.514 4.474 3.960 -0.000 0.000 0.304 36 G C -0.595 174.003 174.900 -0.504 0.000 1.421 36 G CA -0.249 44.712 45.100 -0.232 0.000 0.934 36 G HN 0.915 nan 8.290 nan 0.000 0.632 37 G N -1.809 106.588 108.800 -0.671 0.000 2.600 37 G HA2 0.800 4.760 3.960 -0.000 0.000 0.303 37 G HA3 0.800 4.760 3.960 -0.000 0.000 0.303 37 G C -1.299 173.595 174.900 -0.010 0.000 1.253 37 G CA -0.582 44.177 45.100 -0.569 0.000 0.974 37 G HN 1.368 nan 8.290 nan 0.000 0.483 38 V N 0.194 120.172 119.914 0.107 0.000 2.483 38 V HA 0.658 4.778 4.120 -0.000 0.000 0.297 38 V C -0.380 175.788 176.094 0.124 0.000 1.027 38 V CA -0.544 61.840 62.300 0.141 0.000 0.855 38 V CB 1.735 33.633 31.823 0.125 0.000 0.995 38 V HN 0.754 nan 8.190 nan 0.000 0.424 39 T N 6.404 121.009 114.554 0.085 0.000 3.103 39 T HA 0.321 4.670 4.350 -0.000 0.000 0.352 39 T C -2.833 171.876 174.700 0.016 0.000 1.048 39 T CA -1.111 61.015 62.100 0.042 0.000 1.175 39 T CB 1.569 70.446 68.868 0.015 0.000 1.029 39 T HN 0.369 nan 8.240 nan 0.000 0.498 40 P HA 0.076 nan 4.420 nan 0.000 0.252 40 P C 1.073 178.364 177.300 -0.016 0.000 1.136 40 P CA 1.508 64.606 63.100 -0.003 0.000 0.778 40 P CB -0.180 31.504 31.700 -0.027 0.000 0.722 41 G N 2.873 111.670 108.800 -0.004 0.000 2.179 41 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 41 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 41 G C 0.631 175.524 174.900 -0.013 0.000 0.990 41 G CA -0.048 45.045 45.100 -0.011 0.000 0.646 41 G HN 0.536 nan 8.290 nan 0.000 0.517 42 K N 0.338 120.732 120.400 -0.010 0.000 2.501 42 K HA 0.375 4.695 4.320 -0.000 0.000 0.204 42 K C 1.287 177.877 176.600 -0.016 0.000 1.067 42 K CA 0.126 56.402 56.287 -0.019 0.000 1.060 42 K CB 1.082 33.561 32.500 -0.034 0.000 0.873 42 K HN 0.382 nan 8.250 nan 0.000 0.540 43 G N -0.147 108.653 108.800 -0.000 0.000 2.491 43 G HA2 0.349 4.308 3.960 -0.000 0.000 0.242 43 G HA3 0.349 4.308 3.960 -0.000 0.000 0.242 43 G C 0.870 175.759 174.900 -0.020 0.000 1.266 43 G CA 0.522 45.622 45.100 -0.001 0.000 0.844 43 G HN 0.308 nan 8.290 nan 0.000 0.571 44 G N 0.102 108.865 108.800 -0.060 0.000 2.141 44 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.242 44 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.242 44 G C 0.466 175.336 174.900 -0.051 0.000 0.982 44 G CA 1.112 46.184 45.100 -0.047 0.000 0.662 44 G HN 1.753 nan 8.290 nan 0.000 0.527 45 T N -1.848 112.668 114.554 -0.063 0.000 2.910 45 T HA 0.821 5.171 4.350 -0.000 0.000 0.287 45 T C -0.095 174.591 174.700 -0.024 0.000 1.050 45 T CA 0.188 62.271 62.100 -0.029 0.000 1.011 45 T CB 2.229 71.092 68.868 -0.007 0.000 1.195 45 T HN 0.926 nan 8.240 nan 0.000 0.540 46 T N -0.384 114.186 114.554 0.027 0.000 2.912 46 T HA 0.687 5.037 4.350 -0.000 0.000 0.288 46 T C -1.257 173.542 174.700 0.166 0.000 1.030 46 T CA -0.696 61.446 62.100 0.070 0.000 1.020 46 T CB 1.392 70.283 68.868 0.038 0.000 1.056 46 T HN 0.985 nan 8.240 nan 0.000 0.480 47 H N 0.984 120.108 119.070 0.089 0.000 3.042 47 H HA 0.413 4.969 4.556 -0.000 0.000 0.345 47 H C 0.030 175.409 175.328 0.086 0.000 1.052 47 H CA -1.113 54.961 56.048 0.043 0.000 1.311 47 H CB 0.613 30.377 29.762 0.003 0.000 1.810 47 H HN 0.784 nan 8.280 nan 0.000 0.505 48 L N 4.170 125.188 121.223 -0.342 0.000 3.717 48 L HA -0.241 4.099 4.340 -0.000 0.000 0.414 48 L C 0.938 177.812 176.870 0.007 0.000 1.228 48 L CA 0.972 55.694 54.840 -0.197 0.000 0.918 48 L CB -1.473 40.505 42.059 -0.136 0.000 1.865 48 L HN 1.173 nan 8.230 nan 0.000 0.922 49 G N 0.001 108.804 108.800 0.005 0.000 2.341 49 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.292 49 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.292 49 G C 0.056 174.997 174.900 0.069 0.000 1.021 49 G CA 0.979 46.099 45.100 0.034 0.000 0.905 49 G HN 0.455 nan 8.290 nan 0.000 0.508 50 L N -0.821 120.476 121.223 0.123 0.000 2.277 50 L HA 0.636 4.976 4.340 -0.000 0.000 0.254 50 L C -2.153 174.732 176.870 0.024 0.000 1.044 50 L CA -2.789 52.098 54.840 0.079 0.000 0.842 50 L CB 2.414 44.518 42.059 0.075 0.000 1.422 50 L HN -0.156 nan 8.230 nan 0.000 0.422 51 P HA 0.156 nan 4.420 nan 0.000 0.281 51 P C -1.045 175.971 177.300 -0.474 0.000 1.252 51 P CA -0.177 62.738 63.100 -0.308 0.000 0.778 51 P CB 1.340 32.804 31.700 -0.394 0.000 0.895 52 V N 4.703 124.369 119.914 -0.413 0.000 2.398 52 V HA 0.368 4.488 4.120 -0.000 0.000 0.286 52 V C 0.158 175.945 176.094 -0.511 0.000 1.026 52 V CA -0.346 61.755 62.300 -0.333 0.000 0.868 52 V CB 0.357 32.156 31.823 -0.040 0.000 0.982 52 V HN 0.336 nan 8.190 nan 0.000 0.443 53 F N 2.117 122.077 119.950 0.016 0.000 2.483 53 F HA 0.511 5.038 4.527 -0.000 0.000 0.329 53 F C 1.319 177.123 175.800 0.006 0.000 1.064 53 F CA -0.933 57.069 58.000 0.005 0.000 0.986 53 F CB 0.951 39.944 39.000 -0.011 0.000 1.218 53 F HN 0.298 nan 8.300 nan 0.000 0.484 54 N N -0.491 118.325 118.700 0.194 0.000 2.463 54 N HA -0.004 4.736 4.740 -0.000 0.000 0.181 54 N C 0.093 175.658 175.510 0.091 0.000 1.078 54 N CA 0.574 53.687 53.050 0.105 0.000 0.902 54 N CB 0.144 38.674 38.487 0.072 0.000 0.970 54 N HN 0.736 nan 8.380 nan 0.000 0.451 55 T N -4.256 110.365 114.554 0.111 0.000 2.894 55 T HA 0.321 4.671 4.350 -0.000 0.000 0.309 55 T C 0.979 175.685 174.700 0.012 0.000 1.208 55 T CA -0.747 61.380 62.100 0.045 0.000 1.016 55 T CB 1.118 69.994 68.868 0.014 0.000 1.192 55 T HN -0.276 nan 8.240 nan 0.000 0.491 56 V N 2.158 122.066 119.914 -0.009 0.000 2.427 56 V HA -0.064 4.056 4.120 -0.000 0.000 0.248 56 V C 2.989 179.024 176.094 -0.099 0.000 1.051 56 V CA 1.725 64.002 62.300 -0.038 0.000 1.048 56 V CB -0.786 31.020 31.823 -0.028 0.000 0.666 56 V HN 0.871 nan 8.190 nan 0.000 0.456 57 R N -0.323 120.125 120.500 -0.087 0.000 2.083 57 R HA -0.225 4.114 4.340 -0.000 0.000 0.237 57 R C 2.384 178.569 176.300 -0.193 0.000 1.137 57 R CA 2.055 58.087 56.100 -0.113 0.000 0.951 57 R CB -0.282 29.974 30.300 -0.074 0.000 0.851 57 R HN 0.594 nan 8.270 nan 0.000 0.434 58 E N -0.167 119.913 120.200 -0.201 0.000 2.049 58 E HA -0.238 4.112 4.350 -0.000 0.000 0.198 58 E C 1.953 178.058 176.600 -0.825 0.000 1.007 58 E CA 1.544 57.751 56.400 -0.322 0.000 0.809 58 E CB -0.115 29.507 29.700 -0.129 0.000 0.749 58 E HN 0.391 nan 8.360 nan 0.000 0.450 59 A N 0.372 122.561 122.820 -1.051 0.000 1.865 59 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 59 A C 2.430 179.599 177.584 -0.692 0.000 1.191 59 A CA 1.610 52.768 52.037 -1.465 0.000 0.623 59 A CB -0.827 17.948 19.000 -0.375 0.000 0.826 59 A HN 0.206 nan 8.150 nan 0.000 0.444 60 V N -0.349 119.339 119.914 -0.376 0.000 2.720 60 V HA -0.183 3.936 4.120 -0.000 0.000 0.256 60 V C 2.842 178.808 176.094 -0.213 0.000 1.082 60 V CA 1.637 63.806 62.300 -0.219 0.000 1.101 60 V CB -0.931 30.807 31.823 -0.142 0.000 0.693 60 V HN 0.651 nan 8.190 nan 0.000 0.479 61 A N 0.089 122.743 122.820 -0.276 0.000 1.855 61 A HA 0.111 4.431 4.320 -0.000 0.000 0.213 61 A C 2.138 179.619 177.584 -0.172 0.000 1.195 61 A CA 1.310 53.234 52.037 -0.189 0.000 0.610 61 A CB -0.599 18.295 19.000 -0.177 0.000 0.837 61 A HN 0.564 nan 8.150 nan 0.000 0.444 62 A N -0.677 121.988 122.820 -0.258 0.000 2.291 62 A HA 0.339 4.658 4.320 -0.000 0.000 0.220 62 A C 1.517 179.080 177.584 -0.036 0.000 1.262 62 A CA 1.643 53.610 52.037 -0.116 0.000 0.867 62 A CB -0.804 18.191 19.000 -0.008 0.000 0.888 62 A HN 0.818 nan 8.150 nan 0.000 0.487 63 T N -7.323 107.186 114.554 -0.075 0.000 3.336 63 T HA 0.411 4.761 4.350 -0.000 0.000 0.273 63 T C 1.427 176.113 174.700 -0.023 0.000 0.932 63 T CA 1.281 63.374 62.100 -0.012 0.000 0.995 63 T CB -0.097 68.784 68.868 0.021 0.000 1.213 63 T HN 1.641 nan 8.240 nan 0.000 0.502 64 G N 1.913 110.683 108.800 -0.049 0.000 2.213 64 G HA2 0.108 4.068 3.960 -0.000 0.000 0.226 64 G HA3 0.108 4.068 3.960 -0.000 0.000 0.226 64 G C 0.513 175.391 174.900 -0.037 0.000 0.992 64 G CA 0.185 45.262 45.100 -0.038 0.000 0.632 64 G HN 1.478 nan 8.290 nan 0.000 0.511 65 A N 0.404 123.201 122.820 -0.038 0.000 2.609 65 A HA 0.491 4.811 4.320 -0.000 0.000 0.232 65 A C 1.582 179.144 177.584 -0.037 0.000 1.041 65 A CA 2.242 54.259 52.037 -0.032 0.000 0.753 65 A CB 0.155 19.135 19.000 -0.033 0.000 0.966 65 A HN 1.802 nan 8.150 nan 0.000 0.510 66 T N -1.591 112.945 114.554 -0.029 0.000 2.969 66 T HA 0.558 4.908 4.350 -0.000 0.000 0.258 66 T C 0.371 175.053 174.700 -0.031 0.000 0.962 66 T CA 0.686 62.767 62.100 -0.031 0.000 0.903 66 T CB -0.012 68.840 68.868 -0.026 0.000 1.177 66 T HN 1.682 nan 8.240 nan 0.000 0.511 67 A N 0.890 123.694 122.820 -0.027 0.000 2.342 67 A HA 0.821 5.140 4.320 -0.000 0.000 0.323 67 A C -0.319 177.248 177.584 -0.028 0.000 1.125 67 A CA -0.668 51.352 52.037 -0.029 0.000 0.785 67 A CB 1.895 20.880 19.000 -0.024 0.000 1.221 67 A HN 0.270 nan 8.150 nan 0.000 0.463 68 S N 0.567 116.246 115.700 -0.034 0.000 2.532 68 S HA 0.670 5.139 4.470 -0.000 0.000 0.301 68 S C -1.275 173.295 174.600 -0.049 0.000 1.083 68 S CA -0.456 57.724 58.200 -0.034 0.000 1.025 68 S CB 1.494 64.675 63.200 -0.032 0.000 1.056 68 S HN 1.284 nan 8.310 nan 0.000 0.494 69 V N 5.684 125.569 119.914 -0.048 0.000 2.448 69 V HA 0.595 4.715 4.120 -0.000 0.000 0.295 69 V C -0.966 175.029 176.094 -0.165 0.000 1.025 69 V CA -0.686 61.544 62.300 -0.117 0.000 0.859 69 V CB 1.389 33.164 31.823 -0.080 0.000 0.988 69 V HN 0.870 nan 8.190 nan 0.000 0.431 70 I N 7.177 127.586 120.570 -0.269 0.000 2.339 70 I HA 0.375 4.544 4.170 -0.000 0.000 0.290 70 I C -1.087 174.797 176.117 -0.388 0.000 0.994 70 I CA -0.264 60.906 61.300 -0.218 0.000 1.191 70 I CB 1.253 39.187 38.000 -0.110 0.000 1.343 70 I HN 0.590 nan 8.210 nan 0.000 0.458 71 Y N 5.799 126.158 120.300 0.098 0.000 2.557 71 Y HA 0.401 4.951 4.550 -0.000 0.000 0.352 71 Y C -0.333 175.629 175.900 0.102 0.000 0.918 71 Y CA -0.588 57.575 58.100 0.105 0.000 1.232 71 Y CB 0.710 39.252 38.460 0.137 0.000 1.235 71 Y HN 0.171 nan 8.280 nan 0.000 0.596 72 V N 1.836 121.857 119.914 0.178 0.000 2.417 72 V HA 0.429 4.549 4.120 -0.000 0.000 0.291 72 V C -2.195 174.001 176.094 0.171 0.000 1.024 72 V CA -2.718 59.690 62.300 0.180 0.000 0.861 72 V CB 1.869 33.788 31.823 0.159 0.000 0.985 72 V HN 0.168 nan 8.190 nan 0.000 0.436 73 P HA -0.024 nan 4.420 nan 0.000 0.264 73 P C 0.802 178.130 177.300 0.047 0.000 1.179 73 P CA 0.457 63.644 63.100 0.146 0.000 0.763 73 P CB 0.611 32.450 31.700 0.232 0.000 0.806 74 A N 5.852 128.656 122.820 -0.027 0.000 1.958 74 A HA -0.170 4.150 4.320 -0.000 0.000 0.221 74 A C -0.433 177.043 177.584 -0.180 0.000 1.178 74 A CA 1.926 53.917 52.037 -0.076 0.000 0.642 74 A CB -2.400 16.562 19.000 -0.063 0.000 0.816 74 A HN 0.524 nan 8.150 nan 0.000 0.453 75 P HA -0.053 nan 4.420 nan 0.000 0.221 75 P C 0.431 177.374 177.300 -0.594 0.000 1.150 75 P CA 0.834 63.581 63.100 -0.588 0.000 0.800 75 P CB -0.083 31.055 31.700 -0.936 0.000 0.787 76 F N -3.191 116.764 119.950 0.008 0.000 2.682 76 F HA 0.235 4.761 4.527 -0.000 0.000 0.308 76 F C 2.083 177.886 175.800 0.006 0.000 1.093 76 F CA -0.603 57.402 58.000 0.008 0.000 1.244 76 F CB -1.359 37.650 39.000 0.014 0.000 1.052 76 F HN -0.025 nan 8.300 nan 0.000 0.573 77 C N 0.892 120.244 119.300 0.087 0.000 2.429 77 C HA -0.177 4.283 4.460 -0.000 0.000 0.277 77 C C 3.004 178.018 174.990 0.041 0.000 1.262 77 C CA 1.470 60.526 59.018 0.063 0.000 1.733 77 C CB -0.771 26.981 27.740 0.020 0.000 2.010 77 C HN 0.550 nan 8.230 nan 0.000 0.483 78 K N 0.260 120.673 120.400 0.022 0.000 2.057 78 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 78 K C 1.691 178.306 176.600 0.026 0.000 1.049 78 K CA 2.307 58.601 56.287 0.012 0.000 0.931 78 K CB -0.504 31.996 32.500 -0.000 0.000 0.714 78 K HN 0.543 nan 8.250 nan 0.000 0.440 79 D N 0.193 120.623 120.400 0.051 0.000 2.117 79 D HA -0.144 4.495 4.640 -0.000 0.000 0.197 79 D C 1.916 178.242 176.300 0.043 0.000 0.987 79 D CA 1.922 55.953 54.000 0.053 0.000 0.829 79 D CB -0.055 40.798 40.800 0.088 0.000 0.961 79 D HN 0.312 nan 8.370 nan 0.000 0.460 80 S N -0.677 115.057 115.700 0.057 0.000 2.428 80 S HA -0.058 4.411 4.470 -0.000 0.000 0.230 80 S C 2.227 176.838 174.600 0.018 0.000 1.014 80 S CA 0.449 58.673 58.200 0.041 0.000 0.957 80 S CB -0.565 62.670 63.200 0.058 0.000 0.784 80 S HN 0.372 nan 8.310 nan 0.000 0.499 81 I N 0.976 121.553 120.570 0.011 0.000 2.439 81 I HA -0.018 4.152 4.170 -0.000 0.000 0.251 81 I C 2.152 178.263 176.117 -0.009 0.000 1.139 81 I CA 0.846 62.141 61.300 -0.007 0.000 1.438 81 I CB -0.189 37.802 38.000 -0.015 0.000 1.085 81 I HN 0.287 nan 8.210 nan 0.000 0.427 82 L N 0.074 121.296 121.223 -0.003 0.000 2.209 82 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 82 L C 2.482 179.349 176.870 -0.006 0.000 1.094 82 L CA 0.867 55.703 54.840 -0.006 0.000 0.790 82 L CB -0.477 41.581 42.059 -0.002 0.000 0.932 82 L HN 0.251 nan 8.230 nan 0.000 0.447 83 E N 0.814 121.014 120.200 -0.000 0.000 2.085 83 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 83 E C 2.185 178.778 176.600 -0.012 0.000 0.994 83 E CA 1.473 57.871 56.400 -0.003 0.000 0.801 83 E CB 0.060 29.763 29.700 0.005 0.000 0.743 83 E HN 0.462 nan 8.360 nan 0.000 0.453 84 A N 1.151 123.963 122.820 -0.013 0.000 1.855 84 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 84 A C 2.193 179.762 177.584 -0.026 0.000 1.191 84 A CA 1.345 53.370 52.037 -0.021 0.000 0.613 84 A CB -0.689 18.299 19.000 -0.021 0.000 0.829 84 A HN 0.335 nan 8.150 nan 0.000 0.442 85 I N -0.169 120.387 120.570 -0.024 0.000 2.185 85 I HA -0.313 3.857 4.170 -0.000 0.000 0.246 85 I C 2.227 178.329 176.117 -0.025 0.000 1.088 85 I CA 2.193 63.477 61.300 -0.026 0.000 1.347 85 I CB -0.649 37.337 38.000 -0.024 0.000 1.041 85 I HN 0.374 nan 8.210 nan 0.000 0.415 86 D N 1.000 121.386 120.400 -0.023 0.000 2.097 86 D HA -0.080 4.560 4.640 -0.000 0.000 0.197 86 D C 2.001 178.284 176.300 -0.029 0.000 0.984 86 D CA 1.268 55.255 54.000 -0.023 0.000 0.826 86 D CB 0.029 40.818 40.800 -0.019 0.000 0.973 86 D HN 0.283 nan 8.370 nan 0.000 0.460 87 A N -0.857 121.943 122.820 -0.033 0.000 2.255 87 A HA 0.374 4.694 4.320 -0.000 0.000 0.206 87 A C 1.708 179.264 177.584 -0.047 0.000 1.193 87 A CA 1.101 53.112 52.037 -0.043 0.000 0.794 87 A CB -0.820 18.148 19.000 -0.052 0.000 0.794 87 A HN 0.425 nan 8.150 nan 0.000 0.481 88 G N -1.099 107.678 108.800 -0.039 0.000 2.143 88 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.249 88 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.249 88 G C 0.118 174.994 174.900 -0.039 0.000 0.981 88 G CA 0.072 45.150 45.100 -0.038 0.000 0.665 88 G HN 0.332 nan 8.290 nan 0.000 0.528 89 I N 0.506 121.052 120.570 -0.040 0.000 2.710 89 I HA 0.098 4.268 4.170 -0.000 0.000 0.286 89 I C 1.496 177.591 176.117 -0.036 0.000 1.181 89 I CA 0.936 62.212 61.300 -0.039 0.000 1.430 89 I CB 1.087 39.064 38.000 -0.038 0.000 1.367 89 I HN 0.310 nan 8.210 nan 0.000 0.577 90 K N 5.216 125.595 120.400 -0.036 0.000 2.360 90 K HA 0.241 4.561 4.320 -0.000 0.000 0.196 90 K C -0.245 176.333 176.600 -0.038 0.000 1.049 90 K CA 0.031 56.297 56.287 -0.035 0.000 1.049 90 K CB 0.474 32.955 32.500 -0.032 0.000 0.881 90 K HN 0.388 nan 8.250 nan 0.000 0.542 91 L N 0.856 122.056 121.223 -0.039 0.000 2.470 91 L HA 0.494 4.834 4.340 -0.000 0.000 0.268 91 L C -1.840 175.003 176.870 -0.045 0.000 0.964 91 L CA -0.680 54.134 54.840 -0.043 0.000 0.839 91 L CB 1.633 43.667 42.059 -0.041 0.000 1.276 91 L HN -0.051 nan 8.230 nan 0.000 0.403 92 I N 6.069 126.609 120.570 -0.051 0.000 2.406 92 I HA 0.462 4.632 4.170 -0.000 0.000 0.290 92 I C -0.764 175.314 176.117 -0.066 0.000 0.999 92 I CA -0.419 60.848 61.300 -0.056 0.000 1.124 92 I CB 1.807 39.776 38.000 -0.052 0.000 1.289 92 I HN 0.428 nan 8.210 nan 0.000 0.441 93 I N 5.807 126.331 120.570 -0.077 0.000 2.371 93 I HA 0.249 4.419 4.170 -0.000 0.000 0.282 93 I C -0.267 175.770 176.117 -0.133 0.000 1.031 93 I CA -0.267 60.978 61.300 -0.092 0.000 1.180 93 I CB 0.929 38.878 38.000 -0.084 0.000 1.336 93 I HN 0.460 nan 8.210 nan 0.000 0.467 94 T N 6.380 120.863 114.554 -0.119 0.000 2.753 94 T HA 0.370 4.720 4.350 -0.000 0.000 0.297 94 T C 1.574 176.198 174.700 -0.126 0.000 0.981 94 T CA -0.374 61.646 62.100 -0.133 0.000 0.956 94 T CB 1.808 70.624 68.868 -0.085 0.000 0.936 94 T HN 0.205 nan 8.240 nan 0.000 0.463 95 I N 1.656 122.115 120.570 -0.184 0.000 2.406 95 I HA -0.024 4.146 4.170 -0.000 0.000 0.249 95 I C 1.557 177.669 176.117 -0.008 0.000 1.122 95 I CA 0.508 61.752 61.300 -0.094 0.000 1.431 95 I CB -1.402 36.545 38.000 -0.090 0.000 1.087 95 I HN 0.537 nan 8.210 nan 0.000 0.424 96 T N 3.617 118.169 114.554 -0.004 0.000 2.657 96 T HA -0.152 4.197 4.350 -0.000 0.000 0.245 96 T C 0.534 175.240 174.700 0.011 0.000 1.021 96 T CA 0.699 62.816 62.100 0.027 0.000 1.155 96 T CB 0.365 69.244 68.868 0.018 0.000 1.022 96 T HN 0.200 nan 8.240 nan 0.000 0.477 97 E N 1.299 121.511 120.200 0.020 0.000 2.195 97 E HA 0.492 4.842 4.350 -0.000 0.000 0.271 97 E C 0.764 177.361 176.600 -0.006 0.000 0.923 97 E CA 0.045 56.446 56.400 0.002 0.000 0.790 97 E CB 1.424 31.130 29.700 0.010 0.000 1.155 97 E HN 0.868 nan 8.360 nan 0.000 0.402 98 G N 4.076 112.865 108.800 -0.018 0.000 2.168 98 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.197 98 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.197 98 G C 0.358 175.235 174.900 -0.039 0.000 0.997 98 G CA 0.006 45.090 45.100 -0.027 0.000 0.658 98 G HN 0.474 nan 8.290 nan 0.000 0.513 99 I N 1.918 122.466 120.570 -0.038 0.000 2.556 99 I HA 0.180 4.349 4.170 -0.000 0.000 0.284 99 I C -1.489 174.602 176.117 -0.043 0.000 1.114 99 I CA -1.549 59.724 61.300 -0.044 0.000 1.418 99 I CB 0.515 38.492 38.000 -0.039 0.000 1.394 99 I HN -0.121 nan 8.210 nan 0.000 0.552 100 P HA -0.005 nan 4.420 nan 0.000 0.262 100 P C 0.868 178.146 177.300 -0.037 0.000 1.182 100 P CA 0.307 63.382 63.100 -0.042 0.000 0.761 100 P CB 0.470 32.143 31.700 -0.044 0.000 0.795 101 T N 2.838 117.371 114.554 -0.035 0.000 2.653 101 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 101 T C 1.647 176.327 174.700 -0.033 0.000 1.035 101 T CA 1.487 63.566 62.100 -0.034 0.000 1.154 101 T CB -0.587 68.262 68.868 -0.032 0.000 0.862 101 T HN 0.355 nan 8.240 nan 0.000 0.441 102 L N 0.640 121.845 121.223 -0.030 0.000 2.450 102 L HA -0.068 4.272 4.340 -0.000 0.000 0.224 102 L C 2.123 178.977 176.870 -0.027 0.000 1.149 102 L CA 0.771 55.595 54.840 -0.027 0.000 0.816 102 L CB -0.438 41.607 42.059 -0.024 0.000 0.932 102 L HN 0.124 nan 8.230 nan 0.000 0.449 103 D N -0.758 119.624 120.400 -0.030 0.000 2.183 103 D HA -0.071 4.569 4.640 -0.000 0.000 0.205 103 D C 2.263 178.546 176.300 -0.029 0.000 0.962 103 D CA 0.831 54.814 54.000 -0.028 0.000 0.849 103 D CB 0.090 40.871 40.800 -0.032 0.000 0.978 103 D HN 0.097 nan 8.370 nan 0.000 0.488 104 M N 0.339 119.919 119.600 -0.034 0.000 2.229 104 M HA -0.015 4.465 4.480 -0.000 0.000 0.264 104 M C 2.210 178.488 176.300 -0.036 0.000 1.063 104 M CA 0.620 55.897 55.300 -0.037 0.000 1.114 104 M CB -0.793 31.781 32.600 -0.043 0.000 1.387 104 M HN 0.094 nan 8.290 nan 0.000 0.420 105 L N -0.420 120.783 121.223 -0.033 0.000 2.042 105 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 105 L C 2.204 179.057 176.870 -0.028 0.000 1.076 105 L CA 1.467 56.289 54.840 -0.031 0.000 0.749 105 L CB -0.322 41.720 42.059 -0.028 0.000 0.893 105 L HN 0.247 nan 8.230 nan 0.000 0.432 106 T N -1.145 113.394 114.554 -0.026 0.000 2.770 106 T HA -0.141 4.209 4.350 -0.000 0.000 0.263 106 T C 1.840 176.526 174.700 -0.024 0.000 1.039 106 T CA 1.386 63.472 62.100 -0.023 0.000 1.142 106 T CB -0.052 68.804 68.868 -0.019 0.000 0.868 106 T HN 0.148 nan 8.240 nan 0.000 0.435 107 V N 1.756 121.655 119.914 -0.026 0.000 2.490 107 V HA -0.141 3.978 4.120 -0.000 0.000 0.250 107 V C 2.455 178.529 176.094 -0.032 0.000 1.061 107 V CA 1.626 63.910 62.300 -0.027 0.000 1.064 107 V CB -0.426 31.380 31.823 -0.028 0.000 0.670 107 V HN 0.339 nan 8.190 nan 0.000 0.461 108 K N 0.247 120.626 120.400 -0.036 0.000 2.211 108 K HA -0.094 4.226 4.320 -0.000 0.000 0.203 108 K C 1.717 178.295 176.600 -0.037 0.000 1.050 108 K CA 1.525 57.787 56.287 -0.041 0.000 0.945 108 K CB -0.502 31.970 32.500 -0.046 0.000 0.732 108 K HN 0.307 nan 8.250 nan 0.000 0.451 109 V N 0.697 120.592 119.914 -0.031 0.000 2.548 109 V HA -0.140 3.980 4.120 -0.000 0.000 0.249 109 V C 2.263 178.341 176.094 -0.027 0.000 1.055 109 V CA 1.732 64.016 62.300 -0.028 0.000 1.065 109 V CB -0.421 31.388 31.823 -0.024 0.000 0.681 109 V HN 0.300 nan 8.190 nan 0.000 0.462 110 K N 0.684 121.068 120.400 -0.026 0.000 1.984 110 K HA -0.061 4.258 4.320 -0.000 0.000 0.209 110 K C 1.962 178.546 176.600 -0.027 0.000 1.046 110 K CA 1.580 57.852 56.287 -0.024 0.000 0.934 110 K CB -0.715 31.772 32.500 -0.022 0.000 0.717 110 K HN 0.319 nan 8.250 nan 0.000 0.438 111 L N 0.822 122.026 121.223 -0.031 0.000 1.997 111 L HA -0.305 4.035 4.340 -0.000 0.000 0.216 111 L C 2.099 178.947 176.870 -0.037 0.000 1.074 111 L CA 1.851 56.669 54.840 -0.036 0.000 0.763 111 L CB -0.696 41.337 42.059 -0.042 0.000 0.890 111 L HN 0.297 nan 8.230 nan 0.000 0.434 112 D N -0.417 119.961 120.400 -0.038 0.000 2.084 112 D HA -0.223 4.417 4.640 -0.000 0.000 0.194 112 D C 2.096 178.377 176.300 -0.031 0.000 0.990 112 D CA 1.564 55.541 54.000 -0.038 0.000 0.826 112 D CB -0.168 40.609 40.800 -0.038 0.000 0.971 112 D HN 0.482 nan 8.370 nan 0.000 0.453 113 E N 0.431 120.614 120.200 -0.028 0.000 2.153 113 E HA -0.133 4.216 4.350 -0.000 0.000 0.194 113 E C 1.377 177.963 176.600 -0.023 0.000 0.988 113 E CA 1.234 57.620 56.400 -0.024 0.000 0.811 113 E CB -0.057 29.631 29.700 -0.021 0.000 0.746 113 E HN 0.151 nan 8.360 nan 0.000 0.466 114 A N 0.662 123.467 122.820 -0.025 0.000 2.307 114 A HA 0.353 4.673 4.320 -0.000 0.000 0.218 114 A C 1.534 179.102 177.584 -0.027 0.000 1.228 114 A CA 0.511 52.533 52.037 -0.024 0.000 0.857 114 A CB -0.422 18.564 19.000 -0.025 0.000 0.897 114 A HN 0.453 nan 8.150 nan 0.000 0.495 115 G N -0.397 108.385 108.800 -0.029 0.000 2.356 115 G HA2 -0.171 3.788 3.960 -0.000 0.000 0.296 115 G HA3 -0.171 3.788 3.960 -0.000 0.000 0.296 115 G C 0.111 174.990 174.900 -0.035 0.000 1.022 115 G CA 0.543 45.624 45.100 -0.032 0.000 0.961 115 G HN 0.670 nan 8.290 nan 0.000 0.510 116 V N -0.474 119.418 119.914 -0.037 0.000 2.834 116 V HA 0.744 4.864 4.120 -0.000 0.000 0.313 116 V C 0.664 176.730 176.094 -0.046 0.000 1.060 116 V CA -0.753 61.524 62.300 -0.039 0.000 0.989 116 V CB 1.881 33.682 31.823 -0.037 0.000 1.041 116 V HN 0.621 nan 8.190 nan 0.000 0.459 117 R N 3.529 124.000 120.500 -0.049 0.000 2.387 117 R HA 0.694 5.033 4.340 -0.000 0.000 0.314 117 R C -0.958 175.306 176.300 -0.059 0.000 0.958 117 R CA -0.275 55.790 56.100 -0.057 0.000 0.846 117 R CB 1.233 31.497 30.300 -0.060 0.000 1.147 117 R HN 0.771 nan 8.270 nan 0.000 0.447 118 M N 5.561 125.122 119.600 -0.065 0.000 2.395 118 M HA 0.475 4.954 4.480 -0.000 0.000 0.307 118 M C -1.507 174.748 176.300 -0.075 0.000 1.091 118 M CA -1.030 54.231 55.300 -0.066 0.000 0.919 118 M CB 1.612 34.175 32.600 -0.062 0.000 1.662 118 M HN 0.546 nan 8.290 nan 0.000 0.440 119 I N 3.868 124.393 120.570 -0.074 0.000 2.382 119 I HA 0.797 4.967 4.170 -0.000 0.000 0.286 119 I C 0.472 176.543 176.117 -0.077 0.000 1.002 119 I CA -0.090 61.164 61.300 -0.077 0.000 1.135 119 I CB 0.344 38.302 38.000 -0.069 0.000 1.288 119 I HN 0.928 nan 8.210 nan 0.000 0.448 120 G N 8.620 117.371 108.800 -0.081 0.000 2.298 120 G HA2 0.061 4.020 3.960 -0.000 0.000 0.309 120 G HA3 0.061 4.020 3.960 -0.000 0.000 0.309 120 G C -3.401 171.452 174.900 -0.078 0.000 1.279 120 G CA -0.708 44.346 45.100 -0.077 0.000 1.042 120 G HN 0.357 nan 8.290 nan 0.000 0.480 121 P HA 0.441 nan 4.420 nan 0.000 0.321 121 P C 0.034 177.301 177.300 -0.053 0.000 1.304 121 P CA -0.058 63.007 63.100 -0.059 0.000 0.759 121 P CB 0.444 32.114 31.700 -0.050 0.000 1.385 122 N N -1.850 116.827 118.700 -0.039 0.000 2.648 122 N HA -0.151 4.589 4.740 -0.000 0.000 0.265 122 N C -1.082 174.408 175.510 -0.033 0.000 1.100 122 N CA 0.620 53.653 53.050 -0.028 0.000 0.715 122 N CB -1.737 36.730 38.487 -0.032 0.000 0.881 122 N HN 0.790 nan 8.380 nan 0.000 0.548 123 C N -0.713 118.571 119.300 -0.027 0.000 3.318 123 C HA 0.841 5.301 4.460 -0.000 0.000 0.322 123 C C -1.974 173.015 174.990 -0.003 0.000 1.398 123 C CA -0.796 58.208 59.018 -0.024 0.000 1.339 123 C CB 1.504 29.221 27.740 -0.038 0.000 1.668 123 C HN 0.276 nan 8.230 nan 0.000 0.462 124 P HA 0.343 nan 4.420 nan 0.000 0.252 124 P C 0.913 178.234 177.300 0.035 0.000 1.218 124 P CA 1.832 64.965 63.100 0.055 0.000 0.807 124 P CB 0.267 32.044 31.700 0.129 0.000 1.072 125 G N -0.961 107.845 108.800 0.011 0.000 2.475 125 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.223 125 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.223 125 G C -1.324 173.577 174.900 0.002 0.000 1.201 125 G CA -0.283 44.811 45.100 -0.010 0.000 0.962 125 G HN 0.146 nan 8.290 nan 0.000 0.586 126 V N 0.545 120.449 119.914 -0.017 0.000 2.808 126 V HA 0.773 4.893 4.120 -0.000 0.000 0.308 126 V C -0.429 175.631 176.094 -0.058 0.000 1.099 126 V CA -0.268 62.022 62.300 -0.017 0.000 0.920 126 V CB 1.846 33.659 31.823 -0.017 0.000 1.014 126 V HN 1.043 nan 8.190 nan 0.000 0.425 127 I N 2.512 123.036 120.570 -0.077 0.000 2.607 127 I HA 0.519 4.689 4.170 -0.000 0.000 0.290 127 I C -0.825 175.260 176.117 -0.054 0.000 1.129 127 I CA -0.017 61.192 61.300 -0.152 0.000 1.042 127 I CB 2.484 40.238 38.000 -0.411 0.000 1.242 127 I HN 0.643 nan 8.210 nan 0.000 0.421 128 T N 8.360 122.922 114.554 0.013 0.000 2.788 128 T HA 0.519 4.869 4.350 -0.000 0.000 0.296 128 T C -2.652 172.126 174.700 0.131 0.000 1.009 128 T CA -1.655 60.492 62.100 0.078 0.000 0.949 128 T CB 1.106 70.024 68.868 0.083 0.000 0.946 128 T HN 0.252 nan 8.240 nan 0.000 0.453 129 P HA 0.343 nan 4.420 nan 0.000 0.271 129 P C 0.994 178.429 177.300 0.224 0.000 1.216 129 P CA 0.509 63.764 63.100 0.259 0.000 0.771 129 P CB 0.841 32.684 31.700 0.238 0.000 0.864 130 G N 2.412 111.345 108.800 0.222 0.000 2.454 130 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.225 130 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.225 130 G C 1.165 175.973 174.900 -0.153 0.000 1.138 130 G CA 0.287 45.311 45.100 -0.127 0.000 0.667 130 G HN 0.516 nan 8.290 nan 0.000 0.512 131 E N -0.725 119.507 120.200 0.053 0.000 2.030 131 E HA 0.251 4.601 4.350 -0.000 0.000 0.189 131 E C 0.740 177.421 176.600 0.135 0.000 0.974 131 E CA 1.169 57.608 56.400 0.064 0.000 0.807 131 E CB 0.323 30.067 29.700 0.073 0.000 0.771 131 E HN 0.517 nan 8.360 nan 0.000 0.451 132 C N 0.558 120.003 119.300 0.242 0.000 2.782 132 C HA 0.433 4.893 4.460 -0.000 0.000 0.328 132 C C -1.562 173.507 174.990 0.132 0.000 1.145 132 C CA -0.788 58.355 59.018 0.209 0.000 1.358 132 C CB 1.095 28.893 27.740 0.098 0.000 1.841 132 C HN 0.144 nan 8.230 nan 0.000 0.477 133 K N 6.311 126.750 120.400 0.066 0.000 2.604 133 K HA 0.621 4.941 4.320 -0.000 0.000 0.247 133 K C -1.559 175.007 176.600 -0.058 0.000 0.956 133 K CA -0.340 55.842 56.287 -0.174 0.000 0.896 133 K CB 0.707 32.858 32.500 -0.583 0.000 1.131 133 K HN 0.790 nan 8.250 nan 0.000 0.440 134 I N 3.919 124.460 120.570 -0.049 0.000 2.411 134 I HA 0.511 4.681 4.170 -0.000 0.000 0.284 134 I C 0.383 176.495 176.117 -0.009 0.000 1.012 134 I CA -0.421 60.878 61.300 -0.002 0.000 1.119 134 I CB 1.594 39.593 38.000 -0.002 0.000 1.261 134 I HN 0.947 nan 8.210 nan 0.000 0.448 135 G N 5.708 114.530 108.800 0.037 0.000 2.260 135 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.250 135 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.250 135 G C 0.040 174.933 174.900 -0.011 0.000 1.340 135 G CA -0.227 44.892 45.100 0.031 0.000 1.056 135 G HN 0.624 nan 8.290 nan 0.000 0.471 136 I N -0.793 119.734 120.570 -0.071 0.000 4.070 136 I HA 0.286 4.456 4.170 -0.000 0.000 0.328 136 I C 1.088 177.228 176.117 0.039 0.000 1.298 136 I CA 0.215 61.406 61.300 -0.181 0.000 1.173 136 I CB 0.039 37.836 38.000 -0.339 0.000 1.051 136 I HN 0.613 nan 8.210 nan 0.000 0.409 137 Q N 3.776 123.605 119.800 0.048 0.000 2.469 137 Q HA 0.191 4.530 4.340 -0.000 0.000 0.279 137 Q C -2.478 173.436 176.000 -0.144 0.000 1.097 137 Q CA -1.229 54.555 55.803 -0.032 0.000 0.951 137 Q CB -0.866 27.875 28.738 0.005 0.000 1.297 137 Q HN 0.160 nan 8.270 nan 0.000 0.465 138 P HA 0.185 nan 4.420 nan 0.000 0.291 138 P C 0.393 177.520 177.300 -0.288 0.000 1.340 138 P CA -0.173 62.709 63.100 -0.364 0.000 0.799 138 P CB 0.961 32.371 31.700 -0.483 0.000 0.917 139 G N 2.890 111.550 108.800 -0.234 0.000 2.422 139 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 139 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 139 G C 0.803 175.874 174.900 0.284 0.000 1.140 139 G CA 0.455 45.513 45.100 -0.070 0.000 0.775 139 G HN 0.667 nan 8.290 nan 0.000 0.545 140 H N 0.121 119.314 119.070 0.205 0.000 2.682 140 H HA 0.304 4.860 4.556 -0.000 0.000 0.293 140 H C 1.372 176.739 175.328 0.066 0.000 1.080 140 H CA -0.123 56.021 56.048 0.160 0.000 1.189 140 H CB -0.750 29.079 29.762 0.111 0.000 1.311 140 H HN 0.508 nan 8.280 nan 0.000 0.599 141 I N -4.192 116.452 120.570 0.122 0.000 4.526 141 I HA 0.349 4.518 4.170 -0.000 0.000 0.330 141 I C -0.490 175.560 176.117 -0.113 0.000 1.323 141 I CA -0.663 60.627 61.300 -0.016 0.000 1.218 141 I CB 0.201 38.099 38.000 -0.170 0.000 1.233 141 I HN 0.018 nan 8.210 nan 0.000 0.430 142 H N 3.496 122.611 119.070 0.076 0.000 2.482 142 H HA 0.663 5.218 4.556 -0.000 0.000 0.344 142 H C -0.473 174.928 175.328 0.121 0.000 1.151 142 H CA -0.412 55.691 56.048 0.091 0.000 1.300 142 H CB 1.164 30.976 29.762 0.084 0.000 1.494 142 H HN 0.209 nan 8.280 nan 0.000 0.542 143 K N 0.691 121.228 120.400 0.229 0.000 2.523 143 K HA 0.481 4.801 4.320 -0.000 0.000 0.257 143 K C -3.420 173.275 176.600 0.159 0.000 0.932 143 K CA -2.296 54.094 56.287 0.173 0.000 0.812 143 K CB 2.141 34.714 32.500 0.121 0.000 1.326 143 K HN 0.211 nan 8.250 nan 0.000 0.433 144 P HA 0.185 nan 4.420 nan 0.000 0.265 144 P C -0.300 177.066 177.300 0.109 0.000 1.193 144 P CA 0.322 63.491 63.100 0.116 0.000 0.765 144 P CB 1.071 32.824 31.700 0.088 0.000 0.823 145 G N 2.333 111.197 108.800 0.107 0.000 2.364 145 G HA2 0.312 4.272 3.960 -0.000 0.000 0.286 145 G HA3 0.312 4.272 3.960 -0.000 0.000 0.286 145 G C -1.019 173.934 174.900 0.088 0.000 1.241 145 G CA -0.722 44.443 45.100 0.109 0.000 0.887 145 G HN 0.429 nan 8.290 nan 0.000 0.484 146 K N -0.771 119.675 120.400 0.076 0.000 2.537 146 K HA 0.581 4.900 4.320 -0.000 0.000 0.206 146 K C -0.282 176.299 176.600 -0.033 0.000 1.041 146 K CA -0.200 56.100 56.287 0.021 0.000 1.090 146 K CB 1.126 33.624 32.500 -0.003 0.000 0.833 146 K HN 0.322 nan 8.250 nan 0.000 0.493 147 V N 0.586 120.495 119.914 -0.008 0.000 2.513 147 V HA 0.658 4.778 4.120 -0.000 0.000 0.299 147 V C 0.245 176.264 176.094 -0.124 0.000 1.035 147 V CA -0.965 61.285 62.300 -0.084 0.000 0.889 147 V CB 1.590 33.404 31.823 -0.016 0.000 0.988 147 V HN 0.305 nan 8.190 nan 0.000 0.440 148 G N 3.717 112.290 108.800 -0.378 0.000 2.416 148 G HA2 0.755 4.715 3.960 -0.000 0.000 0.324 148 G HA3 0.755 4.715 3.960 -0.000 0.000 0.324 148 G C -1.082 173.467 174.900 -0.585 0.000 1.194 148 G CA -0.520 44.178 45.100 -0.670 0.000 0.922 148 G HN 0.618 nan 8.290 nan 0.000 0.467 149 I N 1.680 122.193 120.570 -0.094 0.000 2.406 149 I HA 0.385 4.554 4.170 -0.000 0.000 0.290 149 I C -0.225 176.058 176.117 0.278 0.000 0.999 149 I CA -1.082 60.258 61.300 0.067 0.000 1.124 149 I CB 2.338 40.397 38.000 0.099 0.000 1.289 149 I HN 0.271 nan 8.210 nan 0.000 0.441 150 V N 2.595 122.694 119.914 0.307 0.000 2.417 150 V HA 0.727 4.847 4.120 -0.000 0.000 0.291 150 V C -0.078 176.220 176.094 0.339 0.000 1.024 150 V CA -0.441 62.078 62.300 0.366 0.000 0.861 150 V CB 1.234 33.350 31.823 0.489 0.000 0.985 150 V HN 0.742 nan 8.190 nan 0.000 0.436 151 S N 2.503 118.356 115.700 0.255 0.000 2.548 151 S HA 0.531 5.001 4.470 -0.000 0.000 0.286 151 S C 0.500 175.159 174.600 0.097 0.000 1.098 151 S CA -0.782 57.541 58.200 0.205 0.000 0.930 151 S CB 2.191 65.463 63.200 0.120 0.000 1.070 151 S HN 0.794 nan 8.310 nan 0.000 0.480 152 R N 1.118 121.670 120.500 0.087 0.000 2.313 152 R HA 0.223 4.563 4.340 -0.000 0.000 0.199 152 R C -0.228 176.054 176.300 -0.029 0.000 0.958 152 R CA 0.313 56.395 56.100 -0.030 0.000 1.047 152 R CB 0.227 30.513 30.300 -0.023 0.000 0.955 152 R HN 0.488 nan 8.270 nan 0.000 0.481 153 S N -2.285 113.406 115.700 -0.014 0.000 2.568 153 S HA 0.434 4.904 4.470 -0.000 0.000 0.293 153 S C 0.584 175.129 174.600 -0.092 0.000 1.089 153 S CA -0.858 57.311 58.200 -0.052 0.000 0.945 153 S CB 2.014 65.184 63.200 -0.050 0.000 1.077 153 S HN 0.210 nan 8.310 nan 0.000 0.485 154 G N 1.230 109.936 108.800 -0.157 0.000 2.508 154 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.212 154 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.212 154 G C 1.382 175.863 174.900 -0.698 0.000 1.206 154 G CA 0.968 45.899 45.100 -0.282 0.000 0.822 154 G HN 0.730 nan 8.290 nan 0.000 0.550 155 T N 0.949 115.159 114.554 -0.574 0.000 2.622 155 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 155 T C 2.380 176.856 174.700 -0.374 0.000 1.047 155 T CA 1.057 62.786 62.100 -0.619 0.000 1.159 155 T CB -0.688 68.040 68.868 -0.233 0.000 0.863 155 T HN 0.048 nan 8.240 nan 0.000 0.422 156 L N 1.087 122.213 121.223 -0.161 0.000 2.197 156 L HA -0.215 4.125 4.340 -0.000 0.000 0.215 156 L C 2.740 179.608 176.870 -0.003 0.000 1.095 156 L CA 1.658 56.485 54.840 -0.021 0.000 0.764 156 L CB -0.935 41.145 42.059 0.034 0.000 0.897 156 L HN 0.436 nan 8.230 nan 0.000 0.436 157 T N -1.149 113.354 114.554 -0.085 0.000 2.643 157 T HA -0.216 4.134 4.350 -0.000 0.000 0.264 157 T C 1.608 176.427 174.700 0.199 0.000 1.045 157 T CA 1.494 63.629 62.100 0.058 0.000 1.155 157 T CB -0.352 68.576 68.868 0.100 0.000 0.863 157 T HN 0.274 nan 8.240 nan 0.000 0.420 158 Y N 2.186 122.505 120.300 0.033 0.000 2.298 158 Y HA -0.100 4.450 4.550 -0.000 0.000 0.287 158 Y C 2.469 178.361 175.900 -0.012 0.000 1.164 158 Y CA 0.018 58.111 58.100 -0.013 0.000 1.229 158 Y CB -0.972 37.485 38.460 -0.004 0.000 0.977 158 Y HN 0.290 nan 8.280 nan 0.000 0.538 159 E N 0.005 120.300 120.200 0.159 0.000 2.006 159 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 159 E C 2.540 179.177 176.600 0.063 0.000 0.993 159 E CA 1.162 57.613 56.400 0.086 0.000 0.808 159 E CB -0.725 29.007 29.700 0.052 0.000 0.764 159 E HN 0.345 nan 8.360 nan 0.000 0.449 160 A N 1.317 124.177 122.820 0.066 0.000 2.032 160 A HA -0.162 4.158 4.320 -0.000 0.000 0.221 160 A C 2.580 180.198 177.584 0.057 0.000 1.165 160 A CA 1.491 53.559 52.037 0.052 0.000 0.645 160 A CB -0.646 18.396 19.000 0.070 0.000 0.807 160 A HN 0.117 nan 8.150 nan 0.000 0.453 161 V N -0.251 119.705 119.914 0.070 0.000 2.255 161 V HA -0.237 3.883 4.120 -0.000 0.000 0.243 161 V C 2.445 178.540 176.094 0.002 0.000 1.038 161 V CA 2.192 64.509 62.300 0.028 0.000 1.008 161 V CB -0.643 31.129 31.823 -0.085 0.000 0.645 161 V HN 0.567 nan 8.190 nan 0.000 0.449 162 K N -0.474 119.922 120.400 -0.007 0.000 2.089 162 K HA -0.290 4.030 4.320 -0.000 0.000 0.210 162 K C 2.284 178.903 176.600 0.030 0.000 1.048 162 K CA 2.091 58.382 56.287 0.007 0.000 0.926 162 K CB -0.153 32.359 32.500 0.021 0.000 0.714 162 K HN 0.565 nan 8.250 nan 0.000 0.448 163 Q N -0.661 119.155 119.800 0.027 0.000 1.942 163 Q HA -0.150 4.189 4.340 -0.000 0.000 0.203 163 Q C 2.190 178.194 176.000 0.007 0.000 0.987 163 Q CA 2.240 58.055 55.803 0.020 0.000 0.844 163 Q CB -0.515 28.181 28.738 -0.070 0.000 0.911 163 Q HN 0.500 nan 8.270 nan 0.000 0.423 164 T N -1.540 113.017 114.554 0.006 0.000 2.869 164 T HA -0.182 4.168 4.350 -0.000 0.000 0.270 164 T C 1.839 176.567 174.700 0.046 0.000 1.082 164 T CA 1.804 63.950 62.100 0.077 0.000 1.123 164 T CB -0.488 68.492 68.868 0.186 0.000 0.856 164 T HN 0.137 nan 8.240 nan 0.000 0.499 165 T N 1.438 116.017 114.554 0.042 0.000 2.809 165 T HA -0.022 4.328 4.350 -0.000 0.000 0.260 165 T C 1.696 176.398 174.700 0.004 0.000 1.039 165 T CA 1.211 63.334 62.100 0.039 0.000 1.141 165 T CB -0.458 68.431 68.868 0.035 0.000 0.869 165 T HN 0.416 nan 8.240 nan 0.000 0.437 166 D N 0.596 121.006 120.400 0.017 0.000 2.084 166 D HA -0.055 4.585 4.640 -0.000 0.000 0.194 166 D C 1.227 177.491 176.300 -0.059 0.000 0.990 166 D CA 1.056 55.057 54.000 0.003 0.000 0.826 166 D CB -0.455 40.372 40.800 0.045 0.000 0.971 166 D HN 0.376 nan 8.370 nan 0.000 0.453 167 Y N 0.459 120.560 120.300 -0.332 0.000 2.715 167 Y HA 0.134 4.684 4.550 -0.000 0.000 0.332 167 Y C 1.996 177.450 175.900 -0.742 0.000 1.213 167 Y CA 0.663 58.421 58.100 -0.570 0.000 1.304 167 Y CB -0.318 37.633 38.460 -0.849 0.000 1.041 167 Y HN 0.133 nan 8.280 nan 0.000 0.502 168 G N -0.833 107.802 108.800 -0.276 0.000 3.206 168 G HA2 -0.405 3.554 3.960 -0.000 0.000 0.217 168 G HA3 -0.405 3.554 3.960 -0.000 0.000 0.217 168 G C 1.094 176.001 174.900 0.012 0.000 1.350 168 G CA 0.209 45.228 45.100 -0.134 0.000 0.836 168 G HN 0.226 nan 8.290 nan 0.000 0.548 169 F N 2.125 122.128 119.950 0.087 0.000 2.071 169 F HA 0.077 4.603 4.527 -0.000 0.000 0.291 169 F C 2.489 178.320 175.800 0.053 0.000 1.070 169 F CA 2.066 60.102 58.000 0.060 0.000 1.262 169 F CB -1.616 37.411 39.000 0.045 0.000 0.983 169 F HN 1.953 nan 8.300 nan 0.000 0.493 170 G N -0.537 108.397 108.800 0.224 0.000 2.877 170 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.279 170 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.279 170 G C -0.922 174.078 174.900 0.168 0.000 1.431 170 G CA -0.265 44.935 45.100 0.167 0.000 0.883 170 G HN 0.555 nan 8.290 nan 0.000 0.547 171 Q N -0.711 119.182 119.800 0.154 0.000 2.372 171 Q HA 0.676 5.016 4.340 -0.000 0.000 0.273 171 Q C 0.999 177.077 176.000 0.129 0.000 1.078 171 Q CA -0.167 55.719 55.803 0.139 0.000 0.806 171 Q CB 2.020 30.865 28.738 0.178 0.000 1.332 171 Q HN 0.914 nan 8.270 nan 0.000 0.435 172 S N 0.435 116.199 115.700 0.106 0.000 2.331 172 S HA 0.068 4.537 4.470 -0.000 0.000 0.208 172 S C 0.547 175.243 174.600 0.161 0.000 1.032 172 S CA 0.656 58.934 58.200 0.129 0.000 0.991 172 S CB -0.100 63.189 63.200 0.148 0.000 0.980 172 S HN 0.530 nan 8.310 nan 0.000 0.433 173 T N 0.263 114.954 114.554 0.227 0.000 2.916 173 T HA 0.547 4.897 4.350 -0.000 0.000 0.298 173 T C -1.551 173.333 174.700 0.307 0.000 1.031 173 T CA -0.489 61.759 62.100 0.246 0.000 0.993 173 T CB 1.405 70.418 68.868 0.240 0.000 1.045 173 T HN 0.471 nan 8.240 nan 0.000 0.454 174 C N 4.055 123.480 119.300 0.209 0.000 2.298 174 C HA 0.754 5.214 4.460 -0.000 0.000 0.323 174 C C -0.266 174.829 174.990 0.175 0.000 1.284 174 C CA -0.657 58.492 59.018 0.218 0.000 1.577 174 C CB -0.030 27.831 27.740 0.201 0.000 2.249 174 C HN 0.680 nan 8.230 nan 0.000 0.497 175 V N 3.459 123.500 119.914 0.213 0.000 2.409 175 V HA 0.672 4.792 4.120 -0.000 0.000 0.291 175 V C 0.609 176.771 176.094 0.115 0.000 1.020 175 V CA -0.254 62.125 62.300 0.133 0.000 0.848 175 V CB 1.626 33.509 31.823 0.100 0.000 0.990 175 V HN 1.012 nan 8.190 nan 0.000 0.430 176 G N 3.651 112.490 108.800 0.064 0.000 2.404 176 G HA2 0.478 4.438 3.960 -0.000 0.000 0.316 176 G HA3 0.478 4.438 3.960 -0.000 0.000 0.316 176 G C 0.744 175.631 174.900 -0.022 0.000 1.074 176 G CA -0.412 44.708 45.100 0.034 0.000 0.989 176 G HN 0.976 nan 8.290 nan 0.000 0.430 177 I N 1.381 121.916 120.570 -0.057 0.000 3.111 177 I HA 0.387 4.557 4.170 -0.000 0.000 0.272 177 I C 0.967 177.007 176.117 -0.128 0.000 1.268 177 I CA 0.503 61.725 61.300 -0.130 0.000 1.467 177 I CB -0.260 37.593 38.000 -0.246 0.000 1.087 177 I HN 0.686 nan 8.210 nan 0.000 0.467 178 G N 0.554 109.296 108.800 -0.096 0.000 2.699 178 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.686 178 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.686 178 G C 0.220 175.064 174.900 -0.092 0.000 1.301 178 G CA -0.488 44.563 45.100 -0.082 0.000 0.816 178 G HN 0.542 nan 8.290 nan 0.000 0.595 179 G N -0.309 108.449 108.800 -0.071 0.000 3.337 179 G HA2 0.443 4.403 3.960 -0.000 0.000 0.246 179 G HA3 0.443 4.403 3.960 -0.000 0.000 0.246 179 G C 0.143 175.005 174.900 -0.063 0.000 1.131 179 G CA 0.718 45.779 45.100 -0.066 0.000 0.773 179 G HN 0.703 nan 8.290 nan 0.000 0.544 180 D N 0.641 121.000 120.400 -0.069 0.000 2.377 180 D HA 0.244 4.884 4.640 -0.000 0.000 0.245 180 D C -1.204 175.055 176.300 -0.068 0.000 1.196 180 D CA -1.754 52.209 54.000 -0.062 0.000 0.962 180 D CB 1.474 42.240 40.800 -0.058 0.000 1.127 180 D HN -0.085 nan 8.370 nan 0.000 0.471 181 P HA 0.114 nan 4.420 nan 0.000 0.218 181 P C 0.168 177.430 177.300 -0.065 0.000 1.152 181 P CA 0.813 63.880 63.100 -0.057 0.000 0.826 181 P CB 0.597 32.270 31.700 -0.044 0.000 0.790 182 I N 1.280 121.811 120.570 -0.064 0.000 2.437 182 I HA 0.304 4.474 4.170 -0.000 0.000 0.279 182 I C -2.560 173.512 176.117 -0.075 0.000 1.028 182 I CA -2.308 58.952 61.300 -0.067 0.000 1.142 182 I CB 2.352 40.320 38.000 -0.054 0.000 1.266 182 I HN -0.136 nan 8.210 nan 0.000 0.461 183 P HA 0.316 nan 4.420 nan 0.000 0.287 183 P C 0.751 177.994 177.300 -0.095 0.000 1.292 183 P CA -0.389 62.651 63.100 -0.100 0.000 0.879 183 P CB 1.566 33.188 31.700 -0.131 0.000 1.214 184 G N 0.720 109.466 108.800 -0.090 0.000 2.514 184 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.217 184 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.217 184 G C 0.104 174.947 174.900 -0.095 0.000 1.198 184 G CA 0.709 45.758 45.100 -0.084 0.000 0.780 184 G HN 0.617 nan 8.290 nan 0.000 0.565 185 S N -0.202 115.430 115.700 -0.112 0.000 2.513 185 S HA 0.471 4.941 4.470 -0.000 0.000 0.299 185 S C -0.116 174.385 174.600 -0.166 0.000 1.087 185 S CA -0.770 57.355 58.200 -0.126 0.000 1.012 185 S CB 1.946 65.075 63.200 -0.119 0.000 1.044 185 S HN 0.776 nan 8.310 nan 0.000 0.485 186 N N 0.405 119.000 118.700 -0.174 0.000 2.752 186 N HA 0.439 5.179 4.740 -0.000 0.000 0.316 186 N C -0.095 175.281 175.510 -0.224 0.000 1.343 186 N CA -0.774 52.127 53.050 -0.248 0.000 0.875 186 N CB -0.026 38.351 38.487 -0.184 0.000 1.120 186 N HN 0.306 nan 8.380 nan 0.000 0.562 187 F N 0.558 120.464 119.950 -0.074 0.000 2.009 187 F HA 0.127 4.654 4.527 -0.000 0.000 0.293 187 F C 2.385 178.121 175.800 -0.105 0.000 1.156 187 F CA 0.613 58.579 58.000 -0.057 0.000 1.168 187 F CB -0.930 38.052 39.000 -0.030 0.000 0.981 187 F HN 0.339 nan 8.300 nan 0.000 0.475 188 I N 0.096 120.685 120.570 0.032 0.000 2.462 188 I HA -0.338 3.832 4.170 -0.000 0.000 0.259 188 I C 1.733 177.627 176.117 -0.373 0.000 1.156 188 I CA 1.305 62.404 61.300 -0.334 0.000 1.417 188 I CB -0.485 37.251 38.000 -0.440 0.000 1.088 188 I HN 0.187 nan 8.210 nan 0.000 0.442 189 D N 0.500 120.781 120.400 -0.199 0.000 2.162 189 D HA -0.040 4.600 4.640 -0.000 0.000 0.203 189 D C 2.184 178.393 176.300 -0.151 0.000 0.967 189 D CA 1.106 54.997 54.000 -0.182 0.000 0.840 189 D CB 0.128 40.842 40.800 -0.143 0.000 0.972 189 D HN 0.293 nan 8.370 nan 0.000 0.482 190 I N 0.191 120.703 120.570 -0.098 0.000 2.852 190 I HA -0.027 4.143 4.170 -0.000 0.000 0.264 190 I C 2.386 178.444 176.117 -0.099 0.000 1.179 190 I CA 0.295 61.503 61.300 -0.153 0.000 1.480 190 I CB -0.487 37.440 38.000 -0.121 0.000 1.111 190 I HN 0.007 nan 8.210 nan 0.000 0.441 191 L N 1.197 122.479 121.223 0.098 0.000 2.131 191 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 191 L C 2.525 179.544 176.870 0.247 0.000 1.092 191 L CA 1.526 56.521 54.840 0.259 0.000 0.759 191 L CB -0.270 41.943 42.059 0.256 0.000 0.903 191 L HN 0.361 nan 8.230 nan 0.000 0.435 192 E N -0.334 119.932 120.200 0.109 0.000 2.427 192 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 192 E C 2.090 178.730 176.600 0.066 0.000 1.028 192 E CA 0.429 56.931 56.400 0.170 0.000 0.864 192 E CB 0.179 29.927 29.700 0.080 0.000 0.813 192 E HN 0.486 nan 8.360 nan 0.000 0.514 193 M N -0.533 119.038 119.600 -0.048 0.000 2.486 193 M HA 0.077 4.557 4.480 -0.000 0.000 0.264 193 M C 1.049 177.315 176.300 -0.057 0.000 1.125 193 M CA 0.310 55.541 55.300 -0.116 0.000 1.144 193 M CB 0.167 32.594 32.600 -0.290 0.000 1.353 193 M HN 0.140 nan 8.290 nan 0.000 0.466 194 F N 1.205 121.193 119.950 0.064 0.000 2.074 194 F HA -0.115 4.412 4.527 -0.000 0.000 0.293 194 F C 2.468 178.304 175.800 0.060 0.000 1.116 194 F CA 1.323 59.359 58.000 0.059 0.000 1.212 194 F CB -0.975 38.062 39.000 0.062 0.000 0.998 194 F HN 0.068 nan 8.300 nan 0.000 0.471 195 E N 0.795 121.160 120.200 0.276 0.000 2.253 195 E HA -0.249 4.100 4.350 -0.000 0.000 0.202 195 E C 1.203 177.882 176.600 0.133 0.000 1.014 195 E CA 1.439 57.947 56.400 0.180 0.000 0.823 195 E CB -0.319 29.493 29.700 0.186 0.000 0.736 195 E HN 0.199 nan 8.360 nan 0.000 0.478 196 K N 0.125 120.600 120.400 0.125 0.000 2.576 196 K HA 0.112 4.432 4.320 -0.000 0.000 0.209 196 K C -0.866 175.785 176.600 0.085 0.000 1.049 196 K CA -0.058 56.281 56.287 0.087 0.000 1.140 196 K CB 0.425 32.965 32.500 0.066 0.000 0.871 196 K HN -0.042 nan 8.250 nan 0.000 0.479 197 D N -0.438 120.033 120.400 0.118 0.000 2.505 197 D HA 0.199 4.839 4.640 -0.000 0.000 0.249 197 D C -2.000 174.359 176.300 0.099 0.000 1.082 197 D CA -2.453 51.619 54.000 0.121 0.000 0.839 197 D CB 1.839 42.752 40.800 0.189 0.000 1.317 197 D HN -0.203 nan 8.370 nan 0.000 0.497 198 P HA -0.108 nan 4.420 nan 0.000 0.213 198 P C 1.176 178.510 177.300 0.056 0.000 1.169 198 P CA 0.927 64.061 63.100 0.055 0.000 0.885 198 P CB 0.183 31.911 31.700 0.047 0.000 0.779 199 Q N -0.275 119.565 119.800 0.067 0.000 2.368 199 Q HA -0.079 4.261 4.340 -0.000 0.000 0.210 199 Q C -0.099 175.938 176.000 0.061 0.000 0.982 199 Q CA 1.039 56.881 55.803 0.066 0.000 0.884 199 Q CB -0.502 28.282 28.738 0.078 0.000 0.933 199 Q HN 0.041 nan 8.270 nan 0.000 0.460 200 T N 1.433 116.032 114.554 0.075 0.000 2.832 200 T HA 0.135 4.485 4.350 -0.000 0.000 0.313 200 T C -0.022 174.674 174.700 -0.007 0.000 1.035 200 T CA -0.453 61.669 62.100 0.037 0.000 0.950 200 T CB 1.133 70.068 68.868 0.111 0.000 0.984 200 T HN 0.275 nan 8.240 nan 0.000 0.486 201 E N 1.877 122.048 120.200 -0.049 0.000 2.230 201 E HA 0.279 4.629 4.350 -0.000 0.000 0.192 201 E C 0.724 177.264 176.600 -0.100 0.000 0.987 201 E CA 0.037 56.397 56.400 -0.066 0.000 0.841 201 E CB 0.461 30.114 29.700 -0.078 0.000 0.783 201 E HN 0.631 nan 8.360 nan 0.000 0.481 202 A N 0.750 123.485 122.820 -0.142 0.000 2.608 202 A HA 0.594 4.914 4.320 -0.000 0.000 0.292 202 A C -1.500 175.959 177.584 -0.209 0.000 1.066 202 A CA -0.734 51.212 52.037 -0.153 0.000 0.676 202 A CB 0.973 19.878 19.000 -0.157 0.000 1.277 202 A HN 0.050 nan 8.150 nan 0.000 0.413 203 I N 1.171 121.635 120.570 -0.176 0.000 2.378 203 I HA 0.468 4.638 4.170 -0.000 0.000 0.291 203 I C -0.636 175.399 176.117 -0.137 0.000 0.992 203 I CA -1.053 60.116 61.300 -0.218 0.000 1.154 203 I CB 2.008 39.918 38.000 -0.151 0.000 1.315 203 I HN 0.372 nan 8.210 nan 0.000 0.448 204 V N 6.086 125.920 119.914 -0.134 0.000 2.364 204 V HA 0.419 4.538 4.120 -0.000 0.000 0.272 204 V C -0.029 176.047 176.094 -0.029 0.000 1.036 204 V CA -0.517 61.751 62.300 -0.054 0.000 0.880 204 V CB 1.208 33.024 31.823 -0.011 0.000 0.991 204 V HN 0.761 nan 8.190 nan 0.000 0.460 205 M N 6.488 126.058 119.600 -0.050 0.000 2.078 205 M HA 0.610 5.090 4.480 -0.000 0.000 0.320 205 M C -1.601 174.636 176.300 -0.105 0.000 0.969 205 M CA -0.526 54.710 55.300 -0.106 0.000 0.929 205 M CB 1.034 33.477 32.600 -0.261 0.000 1.504 205 M HN 0.588 nan 8.290 nan 0.000 0.419 206 I N 4.715 125.289 120.570 0.007 0.000 2.321 206 I HA 0.615 4.785 4.170 -0.000 0.000 0.291 206 I C 0.522 176.676 176.117 0.060 0.000 0.998 206 I CA -0.134 61.177 61.300 0.017 0.000 1.227 206 I CB 1.680 39.736 38.000 0.093 0.000 1.368 206 I HN 0.773 nan 8.210 nan 0.000 0.466 207 G N 4.651 113.404 108.800 -0.077 0.000 3.175 207 G HA2 0.868 4.828 3.960 -0.000 0.000 0.255 207 G HA3 0.868 4.828 3.960 -0.000 0.000 0.255 207 G C -1.151 173.662 174.900 -0.145 0.000 1.352 207 G CA -0.341 44.768 45.100 0.015 0.000 1.037 207 G HN 0.624 nan 8.290 nan 0.000 0.556 208 E N -2.010 118.124 120.200 -0.109 0.000 2.415 208 E HA 0.362 4.712 4.350 -0.000 0.000 0.271 208 E C -0.324 176.217 176.600 -0.099 0.000 1.094 208 E CA -0.934 55.383 56.400 -0.139 0.000 0.881 208 E CB 0.835 30.478 29.700 -0.094 0.000 1.581 208 E HN 0.712 nan 8.360 nan 0.000 0.460 209 I N -1.270 119.251 120.570 -0.081 0.000 3.327 209 I HA 0.569 4.739 4.170 -0.000 0.000 0.280 209 I C 0.759 176.854 176.117 -0.038 0.000 1.207 209 I CA 0.366 61.633 61.300 -0.055 0.000 1.280 209 I CB -0.229 37.747 38.000 -0.040 0.000 1.417 209 I HN 0.885 nan 8.210 nan 0.000 0.639 210 G N 0.960 109.743 108.800 -0.028 0.000 2.850 210 G HA2 0.386 4.345 3.960 -0.000 0.000 0.686 210 G HA3 0.386 4.345 3.960 -0.000 0.000 0.686 210 G C 0.108 174.995 174.900 -0.020 0.000 1.164 210 G CA -0.166 44.921 45.100 -0.023 0.000 0.826 210 G HN 2.535 nan 8.290 nan 0.000 0.586 211 G N 0.167 108.957 108.800 -0.017 0.000 2.725 211 G HA2 0.406 4.365 3.960 -0.000 0.000 0.220 211 G HA3 0.406 4.365 3.960 -0.000 0.000 0.220 211 G C 0.713 175.611 174.900 -0.002 0.000 1.357 211 G CA 0.896 45.987 45.100 -0.014 0.000 0.866 211 G HN 2.742 nan 8.290 nan 0.000 0.548 212 S N -1.927 113.777 115.700 0.006 0.000 3.101 212 S HA 0.659 5.129 4.470 -0.000 0.000 0.252 212 S C 1.613 176.241 174.600 0.047 0.000 0.920 212 S CA 1.096 59.309 58.200 0.021 0.000 1.158 212 S CB 0.395 63.603 63.200 0.013 0.000 1.125 212 S HN 2.307 nan 8.310 nan 0.000 0.608 213 A N 2.560 125.420 122.820 0.067 0.000 1.835 213 A HA -0.025 4.295 4.320 -0.000 0.000 0.215 213 A C 1.914 179.645 177.584 0.246 0.000 1.199 213 A CA 1.909 54.021 52.037 0.126 0.000 0.615 213 A CB -1.005 18.035 19.000 0.066 0.000 0.838 213 A HN 0.562 nan 8.150 nan 0.000 0.444 214 E N 0.161 120.545 120.200 0.308 0.000 2.086 214 E HA -0.266 4.084 4.350 -0.000 0.000 0.205 214 E C 1.832 178.448 176.600 0.028 0.000 1.027 214 E CA 2.009 58.470 56.400 0.102 0.000 0.830 214 E CB -0.408 29.285 29.700 -0.012 0.000 0.751 214 E HN 0.717 nan 8.360 nan 0.000 0.456 215 E N 0.643 120.863 120.200 0.035 0.000 2.085 215 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 215 E C 1.891 178.520 176.600 0.048 0.000 0.994 215 E CA 1.604 58.021 56.400 0.028 0.000 0.801 215 E CB -0.121 29.595 29.700 0.026 0.000 0.743 215 E HN 0.422 nan 8.360 nan 0.000 0.453 216 E N 0.018 120.257 120.200 0.064 0.000 2.274 216 E HA -0.058 4.292 4.350 -0.000 0.000 0.194 216 E C 1.876 178.538 176.600 0.105 0.000 0.996 216 E CA 0.749 57.193 56.400 0.073 0.000 0.840 216 E CB -0.051 29.684 29.700 0.058 0.000 0.772 216 E HN 0.262 nan 8.360 nan 0.000 0.491 217 A N 1.580 124.465 122.820 0.109 0.000 2.016 217 A HA 0.127 4.447 4.320 -0.000 0.000 0.217 217 A C 2.389 180.045 177.584 0.121 0.000 1.162 217 A CA 0.995 53.112 52.037 0.133 0.000 0.662 217 A CB -0.312 18.738 19.000 0.084 0.000 0.812 217 A HN 0.263 nan 8.150 nan 0.000 0.450 218 A N -0.261 122.594 122.820 0.060 0.000 2.024 218 A HA 0.164 4.484 4.320 -0.000 0.000 0.220 218 A C 2.250 179.874 177.584 0.067 0.000 1.164 218 A CA 2.001 54.062 52.037 0.041 0.000 0.643 218 A CB -0.521 18.492 19.000 0.021 0.000 0.806 218 A HN 0.988 nan 8.150 nan 0.000 0.451 219 A N -2.520 120.357 122.820 0.095 0.000 2.085 219 A HA 0.225 4.545 4.320 -0.000 0.000 0.208 219 A C 1.874 179.548 177.584 0.150 0.000 1.191 219 A CA 0.800 52.896 52.037 0.098 0.000 0.799 219 A CB -0.515 18.537 19.000 0.086 0.000 0.877 219 A HN 0.612 nan 8.150 nan 0.000 0.473 220 Y N 0.247 120.582 120.300 0.057 0.000 2.421 220 Y HA -0.047 4.503 4.550 -0.000 0.000 0.292 220 Y C 1.650 177.629 175.900 0.131 0.000 1.136 220 Y CA 1.297 59.431 58.100 0.055 0.000 1.255 220 Y CB -0.181 38.267 38.460 -0.020 0.000 0.991 220 Y HN 0.274 nan 8.280 nan 0.000 0.552 221 I N 0.459 121.102 120.570 0.120 0.000 2.235 221 I HA -0.256 3.914 4.170 -0.000 0.000 0.241 221 I C 2.615 178.722 176.117 -0.016 0.000 1.085 221 I CA 1.563 62.893 61.300 0.049 0.000 1.378 221 I CB -0.391 37.654 38.000 0.075 0.000 1.076 221 I HN 0.161 nan 8.210 nan 0.000 0.415 222 K N 0.957 121.360 120.400 0.006 0.000 2.020 222 K HA -0.284 4.036 4.320 -0.000 0.000 0.212 222 K C 1.927 178.493 176.600 -0.057 0.000 1.050 222 K CA 2.137 58.415 56.287 -0.015 0.000 0.929 222 K CB -0.372 32.128 32.500 0.001 0.000 0.714 222 K HN 0.269 nan 8.250 nan 0.000 0.443 223 E N -0.913 119.256 120.200 -0.052 0.000 2.489 223 E HA -0.070 4.279 4.350 -0.000 0.000 0.193 223 E C -0.063 176.238 176.600 -0.498 0.000 1.057 223 E CA 0.300 56.584 56.400 -0.194 0.000 0.866 223 E CB 0.286 29.899 29.700 -0.146 0.000 0.916 223 E HN 0.562 nan 8.360 nan 0.000 0.500 224 H N -2.287 116.574 119.070 -0.348 0.000 3.726 224 H HA 0.181 4.737 4.556 -0.000 0.000 0.262 224 H C -0.921 174.212 175.328 -0.324 0.000 1.181 224 H CA -0.191 55.601 56.048 -0.425 0.000 1.143 224 H CB 1.052 30.315 29.762 -0.831 0.000 1.627 224 H HN -0.138 nan 8.280 nan 0.000 0.750 225 V N 2.095 121.939 119.914 -0.116 0.000 2.357 225 V HA 0.241 4.361 4.120 -0.000 0.000 0.284 225 V C 1.264 177.347 176.094 -0.019 0.000 1.018 225 V CA 0.116 62.402 62.300 -0.022 0.000 0.841 225 V CB 1.428 33.275 31.823 0.039 0.000 0.991 225 V HN 0.517 nan 8.190 nan 0.000 0.437 226 T N 1.809 116.361 114.554 -0.003 0.000 2.925 226 T HA 0.124 4.474 4.350 -0.000 0.000 0.245 226 T C 0.817 175.515 174.700 -0.004 0.000 1.025 226 T CA 0.141 62.235 62.100 -0.009 0.000 1.149 226 T CB -0.051 68.811 68.868 -0.009 0.000 0.866 226 T HN 0.540 nan 8.240 nan 0.000 0.437 227 K N 2.849 123.255 120.400 0.009 0.000 2.397 227 K HA 0.236 4.556 4.320 -0.000 0.000 0.265 227 K C -2.573 174.017 176.600 -0.017 0.000 0.982 227 K CA -1.275 55.008 56.287 -0.005 0.000 0.931 227 K CB -0.344 32.156 32.500 0.001 0.000 0.943 227 K HN 0.285 nan 8.250 nan 0.000 0.501 228 P HA 0.160 nan 4.420 nan 0.000 0.278 228 P C -0.957 176.313 177.300 -0.051 0.000 1.238 228 P CA -0.433 62.641 63.100 -0.044 0.000 0.794 228 P CB 0.904 32.568 31.700 -0.060 0.000 0.955 229 V N 3.329 123.221 119.914 -0.037 0.000 2.577 229 V HA 0.241 4.361 4.120 -0.000 0.000 0.303 229 V C -0.193 175.883 176.094 -0.030 0.000 1.042 229 V CA -0.749 61.527 62.300 -0.041 0.000 0.872 229 V CB 2.303 34.110 31.823 -0.028 0.000 0.998 229 V HN 0.256 nan 8.190 nan 0.000 0.423 230 V N 3.424 123.318 119.914 -0.033 0.000 2.370 230 V HA 0.778 4.898 4.120 -0.000 0.000 0.279 230 V C 0.751 176.851 176.094 0.010 0.000 1.029 230 V CA -0.329 61.969 62.300 -0.003 0.000 0.870 230 V CB 1.271 33.092 31.823 -0.004 0.000 0.984 230 V HN 0.919 nan 8.190 nan 0.000 0.451 231 G N 3.109 111.933 108.800 0.039 0.000 2.415 231 G HA2 0.562 4.522 3.960 -0.000 0.000 0.327 231 G HA3 0.562 4.522 3.960 -0.000 0.000 0.327 231 G C -1.766 173.226 174.900 0.153 0.000 1.182 231 G CA -0.434 44.682 45.100 0.027 0.000 0.924 231 G HN 0.561 nan 8.290 nan 0.000 0.470 232 Y N 3.053 123.325 120.300 -0.047 0.000 2.338 232 Y HA 0.612 5.162 4.550 -0.000 0.000 0.333 232 Y C -1.319 174.464 175.900 -0.196 0.000 0.968 232 Y CA -2.079 56.003 58.100 -0.030 0.000 1.123 232 Y CB 1.545 40.021 38.460 0.026 0.000 1.165 232 Y HN 0.285 nan 8.280 nan 0.000 0.452 233 I N 6.001 125.927 120.570 -1.074 0.000 2.354 233 I HA 0.507 4.677 4.170 -0.000 0.000 0.286 233 I C 0.202 175.720 176.117 -0.999 0.000 1.007 233 I CA -1.182 59.498 61.300 -1.032 0.000 1.167 233 I CB 0.645 37.957 38.000 -1.145 0.000 1.320 233 I HN 0.763 nan 8.210 nan 0.000 0.458 234 A N 4.149 126.532 122.820 -0.730 0.000 2.371 234 A HA 0.657 4.977 4.320 -0.000 0.000 0.257 234 A C 0.950 178.427 177.584 -0.178 0.000 1.089 234 A CA 0.466 52.270 52.037 -0.389 0.000 0.794 234 A CB 0.248 19.128 19.000 -0.201 0.000 1.029 234 A HN 1.434 nan 8.150 nan 0.000 0.488 235 G N 0.572 109.342 108.800 -0.050 0.000 2.151 235 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.156 235 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.156 235 G C 0.429 175.340 174.900 0.017 0.000 1.017 235 G CA 0.102 45.191 45.100 -0.018 0.000 0.686 235 G HN 1.069 nan 8.290 nan 0.000 0.503 236 V N 0.910 120.865 119.914 0.068 0.000 2.453 236 V HA -0.093 4.026 4.120 -0.000 0.000 0.247 236 V C 2.838 178.970 176.094 0.063 0.000 1.048 236 V CA 2.899 65.257 62.300 0.095 0.000 1.049 236 V CB -0.437 31.477 31.823 0.153 0.000 0.672 236 V HN 0.854 nan 8.190 nan 0.000 0.457 237 T N -1.660 112.927 114.554 0.055 0.000 3.129 237 T HA 0.366 4.716 4.350 -0.000 0.000 0.251 237 T C 0.778 175.495 174.700 0.028 0.000 1.117 237 T CA 0.532 62.656 62.100 0.040 0.000 1.034 237 T CB -0.147 68.746 68.868 0.042 0.000 0.968 237 T HN 0.402 nan 8.240 nan 0.000 0.526 238 A N 3.551 126.384 122.820 0.022 0.000 2.425 238 A HA 0.562 4.882 4.320 -0.000 0.000 0.249 238 A C -1.679 175.911 177.584 0.011 0.000 1.084 238 A CA -1.342 50.703 52.037 0.012 0.000 0.781 238 A CB -0.037 18.965 19.000 0.004 0.000 1.019 238 A HN 0.365 nan 8.150 nan 0.000 0.490 239 P HA 0.264 nan 4.420 nan 0.000 0.276 239 P C -0.741 176.561 177.300 0.003 0.000 1.252 239 P CA -0.472 62.632 63.100 0.006 0.000 0.802 239 P CB 0.700 32.403 31.700 0.005 0.000 1.035 240 K N -0.088 120.314 120.400 0.004 0.000 2.270 240 K HA 0.368 4.688 4.320 -0.000 0.000 0.276 240 K C 0.889 177.488 176.600 -0.001 0.000 1.023 240 K CA 0.469 56.757 56.287 0.002 0.000 0.955 240 K CB -0.009 32.492 32.500 0.003 0.000 0.975 240 K HN 0.824 nan 8.250 nan 0.000 0.471 241 G N 2.610 111.409 108.800 -0.003 0.000 2.273 241 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.280 241 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.280 241 G C -0.410 174.487 174.900 -0.005 0.000 1.047 241 G CA 0.208 45.306 45.100 -0.005 0.000 0.869 241 G HN 0.454 nan 8.290 nan 0.000 0.502 242 K N -0.497 119.900 120.400 -0.006 0.000 2.482 242 K HA 0.324 4.644 4.320 -0.000 0.000 0.251 242 K C 0.276 176.871 176.600 -0.009 0.000 0.936 242 K CA -1.020 55.263 56.287 -0.006 0.000 0.791 242 K CB 1.981 34.479 32.500 -0.004 0.000 1.213 242 K HN 0.359 nan 8.250 nan 0.000 0.428 243 R N 3.679 124.172 120.500 -0.010 0.000 2.370 243 R HA 0.102 4.442 4.340 -0.000 0.000 0.309 243 R C -0.121 176.172 176.300 -0.012 0.000 1.059 243 R CA 0.028 56.120 56.100 -0.013 0.000 0.981 243 R CB 0.401 30.693 30.300 -0.015 0.000 0.972 243 R HN 0.373 nan 8.270 nan 0.000 0.437 244 M N 4.848 124.439 119.600 -0.014 0.000 3.512 244 M HA 0.238 4.718 4.480 -0.000 0.000 0.231 244 M C 0.470 176.762 176.300 -0.014 0.000 1.345 244 M CA 0.119 55.412 55.300 -0.012 0.000 1.504 244 M CB -0.363 32.230 32.600 -0.012 0.000 1.074 244 M HN 0.981 nan 8.290 nan 0.000 0.615 248 G N 0.162 108.939 108.800 -0.039 0.000 2.939 248 G HA2 0.428 4.388 3.960 -0.000 0.000 0.210 248 G HA3 0.428 4.388 3.960 -0.000 0.000 0.210 248 G C 0.747 175.625 174.900 -0.037 0.000 1.160 248 G CA 1.045 46.120 45.100 -0.041 0.000 0.770 248 G HN 1.255 nan 8.290 nan 0.000 0.543 249 A N 0.862 123.662 122.820 -0.034 0.000 3.063 249 A HA 0.635 4.955 4.320 -0.000 0.000 0.263 249 A C -0.275 177.294 177.584 -0.025 0.000 1.736 249 A CA -0.216 51.802 52.037 -0.032 0.000 1.408 249 A CB -0.640 18.341 19.000 -0.031 0.000 1.108 249 A HN 0.434 nan 8.150 nan 0.000 0.621 250 I N -0.023 120.533 120.570 -0.024 0.000 2.769 250 I HA 0.547 4.717 4.170 -0.000 0.000 0.298 250 I C -1.280 174.827 176.117 -0.016 0.000 1.128 250 I CA -1.259 60.030 61.300 -0.018 0.000 1.031 250 I CB 1.982 39.972 38.000 -0.017 0.000 1.235 250 I HN 0.235 nan 8.210 nan 0.000 0.423 251 I N 7.087 127.650 120.570 -0.012 0.000 2.287 251 I HA 0.398 4.568 4.170 -0.000 0.000 0.290 251 I C 0.184 176.297 176.117 -0.007 0.000 1.069 251 I CA -0.040 61.255 61.300 -0.009 0.000 1.237 251 I CB 1.176 39.173 38.000 -0.005 0.000 1.418 251 I HN 0.644 nan 8.210 nan 0.000 0.481 252 A N 4.766 127.581 122.820 -0.008 0.000 2.252 252 A HA 0.591 4.911 4.320 -0.000 0.000 0.309 252 A C 1.155 178.736 177.584 -0.005 0.000 1.285 252 A CA 0.250 52.282 52.037 -0.007 0.000 0.900 252 A CB 0.338 19.333 19.000 -0.010 0.000 1.157 252 A HN 1.063 nan 8.150 nan 0.000 0.536 253 G N 1.514 110.312 108.800 -0.004 0.000 2.189 253 G HA2 0.114 4.074 3.960 -0.000 0.000 0.267 253 G HA3 0.114 4.074 3.960 -0.000 0.000 0.267 253 G C 1.504 176.404 174.900 -0.000 0.000 0.975 253 G CA 0.994 46.093 45.100 -0.002 0.000 0.644 253 G HN 2.816 nan 8.290 nan 0.000 0.537 254 G N -1.753 107.047 108.800 -0.000 0.000 2.167 254 G HA2 0.104 4.064 3.960 -0.000 0.000 0.194 254 G HA3 0.104 4.064 3.960 -0.000 0.000 0.194 254 G C -0.166 174.735 174.900 0.003 0.000 1.027 254 G CA 0.722 45.824 45.100 0.002 0.000 0.717 254 G HN 1.141 nan 8.290 nan 0.000 0.501 255 K N -0.524 119.876 120.400 0.000 0.000 2.375 255 K HA 0.755 5.074 4.320 -0.000 0.000 0.249 255 K C 0.872 177.471 176.600 -0.002 0.000 0.942 255 K CA 0.098 56.386 56.287 0.001 0.000 0.806 255 K CB 1.890 34.390 32.500 0.000 0.000 1.227 255 K HN 1.493 nan 8.250 nan 0.000 0.430 256 G N 1.254 110.053 108.800 -0.002 0.000 2.256 256 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.272 256 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.272 256 G C 0.163 175.055 174.900 -0.013 0.000 1.076 256 G CA 0.374 45.469 45.100 -0.008 0.000 0.882 256 G HN 0.761 nan 8.290 nan 0.000 0.497 257 T N -3.205 111.347 114.554 -0.004 0.000 2.816 257 T HA 0.715 5.065 4.350 -0.000 0.000 0.282 257 T C 1.765 176.460 174.700 -0.008 0.000 0.993 257 T CA 0.399 62.499 62.100 0.000 0.000 0.994 257 T CB 1.760 70.638 68.868 0.017 0.000 1.025 257 T HN 1.390 nan 8.240 nan 0.000 0.529 258 A N 0.347 123.164 122.820 -0.005 0.000 1.968 258 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 258 A C 2.079 179.715 177.584 0.087 0.000 1.169 258 A CA 1.183 53.200 52.037 -0.033 0.000 0.638 258 A CB -0.818 18.149 19.000 -0.056 0.000 0.812 258 A HN 0.937 nan 8.150 nan 0.000 0.446 259 D N -0.362 120.137 120.400 0.166 0.000 2.117 259 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 259 D C 1.797 178.200 176.300 0.171 0.000 0.982 259 D CA 1.231 55.374 54.000 0.238 0.000 0.828 259 D CB -0.195 40.690 40.800 0.142 0.000 0.967 259 D HN 0.602 nan 8.370 nan 0.000 0.464 260 E N 0.612 120.864 120.200 0.087 0.000 2.118 260 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 260 E C 1.937 178.564 176.600 0.045 0.000 0.992 260 E CA 1.101 57.535 56.400 0.056 0.000 0.804 260 E CB 0.133 29.851 29.700 0.029 0.000 0.741 260 E HN 0.143 nan 8.360 nan 0.000 0.458 261 K N -0.483 119.922 120.400 0.008 0.000 2.167 261 K HA -0.061 4.259 4.320 -0.000 0.000 0.203 261 K C 1.722 178.305 176.600 -0.028 0.000 1.052 261 K CA 0.636 56.893 56.287 -0.050 0.000 0.956 261 K CB -0.075 32.340 32.500 -0.141 0.000 0.735 261 K HN 0.008 nan 8.250 nan 0.000 0.451 262 F N 1.322 121.260 119.950 -0.020 0.000 2.051 262 F HA -0.185 4.342 4.527 -0.000 0.000 0.296 262 F C 2.412 178.207 175.800 -0.007 0.000 1.122 262 F CA 1.337 59.329 58.000 -0.013 0.000 1.201 262 F CB -0.970 38.029 39.000 -0.001 0.000 0.978 262 F HN 0.011 nan 8.300 nan 0.000 0.472 263 A N -0.105 122.841 122.820 0.210 0.000 1.940 263 A HA -0.252 4.068 4.320 -0.000 0.000 0.221 263 A C 2.331 179.960 177.584 0.075 0.000 1.190 263 A CA 2.494 54.597 52.037 0.111 0.000 0.647 263 A CB -1.463 17.584 19.000 0.078 0.000 0.821 263 A HN 0.379 nan 8.150 nan 0.000 0.457 264 A N -1.437 121.420 122.820 0.061 0.000 2.072 264 A HA 0.296 4.616 4.320 -0.000 0.000 0.216 264 A C 2.077 179.681 177.584 0.032 0.000 1.156 264 A CA 1.015 53.075 52.037 0.039 0.000 0.701 264 A CB -0.320 18.696 19.000 0.027 0.000 0.816 264 A HN 0.460 nan 8.150 nan 0.000 0.458 265 L N -1.232 120.013 121.223 0.037 0.000 2.127 265 L HA -0.061 4.279 4.340 -0.000 0.000 0.203 265 L C 2.471 179.367 176.870 0.043 0.000 1.080 265 L CA 1.002 55.855 54.840 0.022 0.000 0.768 265 L CB -0.342 41.722 42.059 0.007 0.000 0.924 265 L HN 0.394 nan 8.230 nan 0.000 0.444 266 E N 0.420 120.663 120.200 0.072 0.000 2.058 266 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 266 E C 1.676 178.298 176.600 0.037 0.000 0.997 266 E CA 1.240 57.676 56.400 0.062 0.000 0.801 266 E CB -0.141 29.601 29.700 0.070 0.000 0.746 266 E HN 0.434 nan 8.360 nan 0.000 0.450 267 A N -0.263 122.578 122.820 0.036 0.000 2.233 267 A HA 0.287 4.607 4.320 -0.000 0.000 0.230 267 A C 1.121 178.717 177.584 0.020 0.000 1.347 267 A CA 0.864 52.916 52.037 0.025 0.000 1.087 267 A CB -0.300 18.715 19.000 0.025 0.000 0.871 267 A HN 0.246 nan 8.150 nan 0.000 0.519 268 A N -2.327 120.504 122.820 0.019 0.000 2.701 268 A HA 0.498 4.818 4.320 -0.000 0.000 0.241 268 A C 1.229 178.818 177.584 0.009 0.000 1.231 268 A CA 0.771 52.816 52.037 0.014 0.000 1.003 268 A CB -0.255 18.756 19.000 0.020 0.000 1.281 268 A HN 1.860 nan 8.150 nan 0.000 0.600 269 G N -0.309 108.497 108.800 0.010 0.000 2.141 269 G HA2 -0.041 3.918 3.960 -0.000 0.000 0.195 269 G HA3 -0.041 3.918 3.960 -0.000 0.000 0.195 269 G C -0.083 174.822 174.900 0.008 0.000 1.012 269 G CA -0.102 45.002 45.100 0.006 0.000 0.696 269 G HN 1.217 nan 8.290 nan 0.000 0.508 270 V N -0.482 119.442 119.914 0.017 0.000 2.481 270 V HA 0.505 4.625 4.120 -0.000 0.000 0.286 270 V C 0.865 176.980 176.094 0.034 0.000 1.042 270 V CA -1.211 61.100 62.300 0.019 0.000 0.928 270 V CB 1.865 33.693 31.823 0.008 0.000 0.986 270 V HN 0.200 nan 8.190 nan 0.000 0.462 271 K N 3.975 124.391 120.400 0.027 0.000 2.171 271 K HA 0.192 4.512 4.320 -0.000 0.000 0.274 271 K C 0.329 176.970 176.600 0.069 0.000 1.110 271 K CA -0.035 56.273 56.287 0.033 0.000 0.952 271 K CB 0.342 32.851 32.500 0.014 0.000 1.309 271 K HN 0.993 nan 8.250 nan 0.000 0.414 272 T N -0.672 113.945 114.554 0.106 0.000 2.817 272 T HA 0.288 4.638 4.350 -0.000 0.000 0.293 272 T C 0.311 175.108 174.700 0.161 0.000 0.964 272 T CA -0.880 61.348 62.100 0.213 0.000 1.085 272 T CB 1.319 70.391 68.868 0.340 0.000 0.921 272 T HN 0.026 nan 8.240 nan 0.000 0.502 273 V N 4.444 124.501 119.914 0.238 0.000 2.427 273 V HA 0.404 4.524 4.120 -0.000 0.000 0.286 273 V C 1.286 177.511 176.094 0.217 0.000 1.034 273 V CA -0.988 61.390 62.300 0.129 0.000 0.893 273 V CB 1.393 33.250 31.823 0.057 0.000 0.982 273 V HN 0.882 nan 8.190 nan 0.000 0.452 274 R N 1.627 122.146 120.500 0.033 0.000 2.317 274 R HA 0.162 4.502 4.340 -0.000 0.000 0.208 274 R C 0.616 176.968 176.300 0.087 0.000 0.914 274 R CA 0.228 56.351 56.100 0.038 0.000 1.060 274 R CB 0.755 30.942 30.300 -0.190 0.000 1.015 274 R HN 0.633 nan 8.270 nan 0.000 0.498 275 S N 0.957 116.617 115.700 -0.067 0.000 2.605 275 S HA 0.151 4.621 4.470 -0.000 0.000 0.308 275 S C 0.644 174.986 174.600 -0.430 0.000 1.113 275 S CA -0.817 57.281 58.200 -0.171 0.000 1.049 275 S CB 1.279 64.428 63.200 -0.086 0.000 1.001 275 S HN 0.270 nan 8.310 nan 0.000 0.480 276 L N 3.758 124.564 121.223 -0.694 0.000 2.740 276 L HA 0.299 4.638 4.340 -0.000 0.000 0.242 276 L C 1.455 178.145 176.870 -0.300 0.000 1.175 276 L CA 1.729 56.132 54.840 -0.728 0.000 0.859 276 L CB -0.629 41.116 42.059 -0.524 0.000 0.992 276 L HN 0.672 nan 8.230 nan 0.000 0.454 277 A N -0.940 121.755 122.820 -0.209 0.000 2.085 277 A HA 0.135 4.455 4.320 -0.000 0.000 0.208 277 A C 1.223 178.751 177.584 -0.093 0.000 1.191 277 A CA 0.341 52.314 52.037 -0.107 0.000 0.799 277 A CB 0.001 18.964 19.000 -0.061 0.000 0.877 277 A HN 0.492 nan 8.150 nan 0.000 0.473 278 D N 0.068 120.400 120.400 -0.113 0.000 2.561 278 D HA 0.223 4.863 4.640 -0.000 0.000 0.232 278 D C 1.086 177.312 176.300 -0.123 0.000 1.198 278 D CA -0.087 53.859 54.000 -0.090 0.000 0.826 278 D CB 0.205 40.973 40.800 -0.052 0.000 0.992 278 D HN 0.416 nan 8.370 nan 0.000 0.490 279 I N 1.080 121.560 120.570 -0.149 0.000 2.113 279 I HA -0.172 3.998 4.170 -0.000 0.000 0.238 279 I C 2.626 178.627 176.117 -0.194 0.000 1.070 279 I CA 1.477 62.702 61.300 -0.125 0.000 1.332 279 I CB -0.236 37.714 38.000 -0.083 0.000 1.044 279 I HN 0.130 nan 8.210 nan 0.000 0.402 280 G N -0.133 108.428 108.800 -0.398 0.000 2.440 280 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 280 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 280 G C 1.572 175.980 174.900 -0.820 0.000 1.154 280 G CA 0.566 45.145 45.100 -0.869 0.000 0.767 280 G HN 0.239 nan 8.290 nan 0.000 0.552 281 E N 0.740 120.617 120.200 -0.537 0.000 2.130 281 E HA -0.110 4.240 4.350 -0.000 0.000 0.196 281 E C 2.795 179.403 176.600 0.013 0.000 0.998 281 E CA 1.175 57.546 56.400 -0.048 0.000 0.806 281 E CB -0.405 29.325 29.700 0.051 0.000 0.738 281 E HN 0.382 nan 8.360 nan 0.000 0.459 282 A N 0.005 122.804 122.820 -0.036 0.000 2.021 282 A HA 0.041 4.361 4.320 -0.000 0.000 0.216 282 A C 2.240 179.828 177.584 0.008 0.000 1.163 282 A CA 0.215 52.252 52.037 -0.001 0.000 0.676 282 A CB -0.267 18.727 19.000 -0.010 0.000 0.818 282 A HN 0.203 nan 8.150 nan 0.000 0.453 283 L N -0.931 120.303 121.223 0.019 0.000 2.376 283 L HA -0.090 4.250 4.340 -0.000 0.000 0.219 283 L C 2.397 179.268 176.870 0.001 0.000 1.133 283 L CA 0.942 55.774 54.840 -0.013 0.000 0.816 283 L CB -0.221 41.880 42.059 0.070 0.000 0.933 283 L HN 0.403 nan 8.230 nan 0.000 0.449 284 K N -0.513 120.005 120.400 0.196 0.000 2.005 284 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 284 K C 1.987 178.655 176.600 0.113 0.000 1.044 284 K CA 1.486 57.939 56.287 0.277 0.000 0.942 284 K CB -0.079 32.628 32.500 0.345 0.000 0.727 284 K HN 0.074 nan 8.250 nan 0.000 0.439 285 T N 0.892 115.495 114.554 0.080 0.000 2.848 285 T HA -0.096 4.254 4.350 -0.000 0.000 0.269 285 T C 0.731 175.437 174.700 0.009 0.000 1.081 285 T CA 0.834 62.959 62.100 0.041 0.000 1.125 285 T CB 0.011 68.897 68.868 0.031 0.000 0.848 285 T HN -0.077 nan 8.240 nan 0.000 0.503 286 V N 0.000 119.904 119.914 -0.016 0.000 2.409 286 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 286 V CA 0.000 62.270 62.300 -0.050 0.000 1.235 286 V CB 0.000 31.790 31.823 -0.056 0.000 1.184 286 V HN 0.000 nan 8.190 nan 0.000 0.556