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 2wfk_1_B DATA FIRST_RESID 5 DATA SEQUENCE GGLPSLKSSF VLSESTVPGT NETVKTFLPY GSVINYYGYV KPGQAPDGLV DATA SEQUENCE DGNKKAYYLY VWIPAVIAEX GVRXISPTGE IGEPGDGDLV SDAFKAATPE DATA SEQUENCE EKSXPHWFDT WIRVERXSAI XPDQIAKAAK AKPVQKLDDD DDGDDTYKEE DATA SEQUENCE RHNKYNSLTR IKIPXXXXXX XXXXXXXTKK LLVRGLYRIS FTTYKPGEVK DATA SEQUENCE GSFVASVGLL FPPGIPGVSP LIHSNPEELQ KQAIAAEESL KKAASD 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 5 G C 0.000 174.927 174.900 0.046 0.000 0.946 5 G CA 0.000 45.122 45.100 0.037 0.000 0.502 6 G N 0.300 109.133 108.800 0.054 0.000 2.527 6 G HA2 0.032 3.993 3.960 0.002 0.000 0.268 6 G HA3 0.032 3.993 3.960 0.002 0.000 0.268 6 G C 0.032 174.969 174.900 0.062 0.000 1.175 6 G CA 0.204 45.337 45.100 0.055 0.000 0.962 6 G HN 1.472 nan 8.290 nan 0.000 0.560 7 L N 3.520 124.768 121.223 0.042 0.000 2.433 7 L HA 0.568 4.909 4.340 0.002 0.000 0.275 7 L C -1.422 175.477 176.870 0.048 0.000 1.128 7 L CA -1.135 53.715 54.840 0.018 0.000 0.875 7 L CB 0.119 42.181 42.059 0.006 0.000 1.171 7 L HN 0.475 nan 8.230 nan 0.000 0.463 8 P HA 0.166 nan 4.420 nan 0.000 0.268 8 P C -0.588 176.748 177.300 0.060 0.000 1.205 8 P CA -0.169 62.979 63.100 0.081 0.000 0.771 8 P CB 0.497 32.267 31.700 0.115 0.000 0.858 9 S N 1.458 117.194 115.700 0.059 0.000 2.563 9 S HA 0.078 4.549 4.470 0.002 0.000 0.284 9 S C 0.104 174.743 174.600 0.066 0.000 1.331 9 S CA -0.215 58.022 58.200 0.062 0.000 1.047 9 S CB -0.020 63.218 63.200 0.063 0.000 0.859 9 S HN 0.365 nan 8.310 nan 0.000 0.514 10 L N 3.664 124.943 121.223 0.093 0.000 2.265 10 L HA 0.470 4.812 4.340 0.002 0.000 0.289 10 L C -0.475 176.518 176.870 0.205 0.000 1.033 10 L CA 0.198 55.116 54.840 0.131 0.000 0.814 10 L CB 0.214 42.353 42.059 0.133 0.000 1.203 10 L HN 0.524 nan 8.230 nan 0.000 0.423 11 K N 2.414 122.863 120.400 0.081 0.000 2.281 11 K HA 0.631 4.953 4.320 0.002 0.000 0.242 11 K C -0.001 176.398 176.600 -0.335 0.000 0.971 11 K CA -0.687 55.539 56.287 -0.101 0.000 0.834 11 K CB 1.626 34.073 32.500 -0.088 0.000 1.181 11 K HN 0.698 nan 8.250 nan 0.000 0.435 12 S N -0.325 114.891 115.700 -0.806 0.000 2.617 12 S HA -0.020 4.451 4.470 0.002 0.000 0.255 12 S C 0.938 175.440 174.600 -0.164 0.000 1.318 12 S CA 0.076 57.864 58.200 -0.687 0.000 0.978 12 S CB 0.769 63.573 63.200 -0.661 0.000 0.961 12 S HN 0.663 nan 8.310 nan 0.000 0.582 13 S N -0.909 114.845 115.700 0.090 0.000 2.575 13 S HA 0.272 4.743 4.470 0.002 0.000 0.215 13 S C -0.211 174.596 174.600 0.346 0.000 0.966 13 S CA -0.602 57.679 58.200 0.136 0.000 0.911 13 S CB -0.692 62.558 63.200 0.083 0.000 0.780 13 S HN 0.514 nan 8.310 nan 0.000 0.514 14 F N 2.608 122.647 119.950 0.148 0.000 2.472 14 F HA 0.360 4.888 4.527 0.001 0.000 0.364 14 F C 0.280 176.167 175.800 0.145 0.000 1.090 14 F CA -1.105 56.964 58.000 0.116 0.000 1.188 14 F CB 0.688 39.705 39.000 0.027 0.000 1.105 14 F HN -0.094 nan 8.300 nan 0.000 0.536 15 V N 6.468 126.438 119.914 0.093 0.000 2.432 15 V HA 0.111 4.232 4.120 0.002 0.000 0.271 15 V C 0.984 177.027 176.094 -0.085 0.000 1.046 15 V CA -0.195 62.004 62.300 -0.169 0.000 0.945 15 V CB 1.147 32.816 31.823 -0.258 0.000 0.992 15 V HN 0.788 nan 8.190 nan 0.000 0.471 16 L N 3.018 124.175 121.223 -0.110 0.000 2.221 16 L HA 0.204 4.545 4.340 0.002 0.000 0.202 16 L C 1.154 177.973 176.870 -0.085 0.000 1.074 16 L CA 0.891 55.696 54.840 -0.057 0.000 0.795 16 L CB 0.297 42.334 42.059 -0.037 0.000 0.960 16 L HN 0.692 nan 8.230 nan 0.000 0.458 17 S N -0.766 114.853 115.700 -0.135 0.000 2.570 17 S HA 0.536 5.007 4.470 0.002 0.000 0.286 17 S C -1.136 173.373 174.600 -0.151 0.000 1.099 17 S CA -0.525 57.606 58.200 -0.115 0.000 0.913 17 S CB 2.173 65.319 63.200 -0.089 0.000 1.085 17 S HN 0.188 nan 8.310 nan 0.000 0.480 18 E N 0.656 120.790 120.200 -0.110 0.000 2.352 18 E HA 0.589 4.940 4.350 0.002 0.000 0.280 18 E C -1.989 174.569 176.600 -0.070 0.000 0.930 18 E CA -0.516 55.820 56.400 -0.106 0.000 0.765 18 E CB 1.872 31.508 29.700 -0.108 0.000 1.219 18 E HN 0.762 nan 8.360 nan 0.000 0.434 19 S N 1.387 117.051 115.700 -0.060 0.000 2.584 19 S HA 0.424 4.895 4.470 0.002 0.000 0.280 19 S C -0.851 173.728 174.600 -0.035 0.000 1.162 19 S CA -0.898 57.277 58.200 -0.042 0.000 0.951 19 S CB 1.611 64.788 63.200 -0.037 0.000 1.108 19 S HN 0.286 nan 8.310 nan 0.000 0.464 20 T N 2.305 116.842 114.554 -0.028 0.000 2.928 20 T HA 0.551 4.902 4.350 0.002 0.000 0.284 20 T C -0.176 174.513 174.700 -0.018 0.000 1.008 20 T CA -0.576 61.511 62.100 -0.022 0.000 1.057 20 T CB 1.250 70.106 68.868 -0.020 0.000 1.018 20 T HN 0.662 nan 8.240 nan 0.000 0.493 21 V N 5.194 125.099 119.914 -0.015 0.000 2.348 21 V HA 0.255 4.377 4.120 0.002 0.000 0.270 21 V C -2.087 174.000 176.094 -0.012 0.000 1.037 21 V CA -1.914 60.378 62.300 -0.013 0.000 0.872 21 V CB 0.467 32.283 31.823 -0.011 0.000 1.002 21 V HN 0.728 nan 8.190 nan 0.000 0.464 22 P HA 0.190 nan 4.420 nan 0.000 0.265 22 P C 1.056 178.350 177.300 -0.009 0.000 1.193 22 P CA 1.135 64.229 63.100 -0.010 0.000 0.765 22 P CB 0.614 32.308 31.700 -0.010 0.000 0.823 23 G N 1.265 110.060 108.800 -0.009 0.000 2.189 23 G HA2 -0.227 3.735 3.960 0.002 0.000 0.267 23 G HA3 -0.227 3.735 3.960 0.002 0.000 0.267 23 G C 0.371 175.266 174.900 -0.008 0.000 0.975 23 G CA 0.644 45.739 45.100 -0.008 0.000 0.644 23 G HN 0.897 nan 8.290 nan 0.000 0.537 24 T N -3.476 111.073 114.554 -0.009 0.000 2.858 24 T HA 0.662 5.013 4.350 0.002 0.000 0.285 24 T C 0.527 175.222 174.700 -0.009 0.000 1.052 24 T CA -0.026 62.069 62.100 -0.009 0.000 1.009 24 T CB 1.830 70.692 68.868 -0.009 0.000 1.241 24 T HN -0.092 nan 8.240 nan 0.000 0.542 25 N N 0.488 119.183 118.700 -0.009 0.000 2.203 25 N HA 0.239 4.980 4.740 0.002 0.000 0.207 25 N C -0.803 174.702 175.510 -0.008 0.000 1.130 25 N CA 0.059 53.104 53.050 -0.008 0.000 0.861 25 N CB 0.315 38.797 38.487 -0.009 0.000 1.005 25 N HN 0.705 nan 8.380 nan 0.000 0.507 26 E N -1.379 118.816 120.200 -0.008 0.000 2.336 26 E HA 0.480 4.831 4.350 0.002 0.000 0.267 26 E C -0.772 175.824 176.600 -0.006 0.000 0.906 26 E CA -0.769 55.628 56.400 -0.006 0.000 0.781 26 E CB 1.361 31.058 29.700 -0.004 0.000 1.261 26 E HN -0.291 nan 8.360 nan 0.000 0.436 27 T N 0.358 114.909 114.554 -0.004 0.000 2.912 27 T HA 0.606 4.958 4.350 0.002 0.000 0.288 27 T C -1.407 173.289 174.700 -0.007 0.000 1.030 27 T CA -0.716 61.379 62.100 -0.009 0.000 1.020 27 T CB 1.445 70.306 68.868 -0.010 0.000 1.056 27 T HN 0.230 nan 8.240 nan 0.000 0.480 28 V N 4.017 123.919 119.914 -0.021 0.000 2.577 28 V HA 0.587 4.709 4.120 0.002 0.000 0.303 28 V C -1.113 174.943 176.094 -0.063 0.000 1.042 28 V CA -0.634 61.653 62.300 -0.022 0.000 0.872 28 V CB 1.727 33.541 31.823 -0.014 0.000 0.998 28 V HN 0.758 nan 8.190 nan 0.000 0.423 29 K N 3.404 123.751 120.400 -0.088 0.000 2.316 29 K HA 0.613 4.934 4.320 0.002 0.000 0.251 29 K C -0.940 175.500 176.600 -0.267 0.000 0.934 29 K CA -0.729 55.411 56.287 -0.245 0.000 0.802 29 K CB 2.390 34.637 32.500 -0.422 0.000 1.171 29 K HN 0.559 nan 8.250 nan 0.000 0.426 30 T N 2.618 116.986 114.554 -0.310 0.000 2.758 30 T HA 0.429 4.780 4.350 0.002 0.000 0.285 30 T C -0.665 173.852 174.700 -0.305 0.000 0.981 30 T CA -0.383 61.603 62.100 -0.191 0.000 0.965 30 T CB 0.007 68.814 68.868 -0.100 0.000 0.927 30 T HN 0.219 nan 8.240 nan 0.000 0.448 31 F N 2.228 122.173 119.950 -0.008 0.000 2.422 31 F HA 0.490 5.018 4.527 0.002 0.000 0.333 31 F C 0.276 176.056 175.800 -0.033 0.000 1.095 31 F CA -1.302 56.691 58.000 -0.012 0.000 1.038 31 F CB 1.077 40.064 39.000 -0.022 0.000 1.156 31 F HN 0.293 nan 8.300 nan 0.000 0.483 32 L N 6.312 127.631 121.223 0.160 0.000 2.477 32 L HA 0.292 4.633 4.340 0.002 0.000 0.272 32 L C -2.435 174.394 176.870 -0.068 0.000 1.157 32 L CA -1.646 53.209 54.840 0.025 0.000 0.889 32 L CB -0.259 41.790 42.059 -0.016 0.000 1.158 32 L HN 0.261 nan 8.230 nan 0.000 0.473 33 P HA 0.096 nan 4.420 nan 0.000 0.272 33 P C -1.226 175.986 177.300 -0.148 0.000 1.230 33 P CA -0.026 63.024 63.100 -0.084 0.000 0.788 33 P CB 0.248 31.950 31.700 0.004 0.000 0.949 34 Y N -0.494 119.810 120.300 0.007 0.000 2.357 34 Y HA 0.182 4.733 4.550 0.002 0.000 0.340 34 Y C 2.225 178.124 175.900 -0.002 0.000 1.260 34 Y CA 0.493 58.589 58.100 -0.007 0.000 1.425 34 Y CB -0.040 38.424 38.460 0.007 0.000 1.326 34 Y HN 0.473 nan 8.280 nan 0.000 0.580 35 G N 0.500 109.405 108.800 0.175 0.000 2.418 35 G HA2 -0.097 3.864 3.960 0.002 0.000 0.217 35 G HA3 -0.097 3.864 3.960 0.002 0.000 0.217 35 G C -0.038 174.930 174.900 0.113 0.000 1.158 35 G CA 0.875 46.035 45.100 0.101 0.000 0.771 35 G HN 0.525 nan 8.290 nan 0.000 0.545 36 S N -1.267 114.515 115.700 0.136 0.000 2.547 36 S HA 0.688 5.159 4.470 0.002 0.000 0.281 36 S C -1.288 173.360 174.600 0.082 0.000 1.118 36 S CA -0.811 57.449 58.200 0.099 0.000 0.947 36 S CB 2.711 65.963 63.200 0.087 0.000 1.053 36 S HN 0.178 nan 8.310 nan 0.000 0.482 37 V N 3.165 123.122 119.914 0.072 0.000 2.588 37 V HA 0.651 4.773 4.120 0.002 0.000 0.304 37 V C -1.003 175.114 176.094 0.038 0.000 1.042 37 V CA -0.639 61.688 62.300 0.045 0.000 0.877 37 V CB 1.635 33.507 31.823 0.080 0.000 0.996 37 V HN 0.953 nan 8.190 nan 0.000 0.425 38 I N 4.514 125.098 120.570 0.023 0.000 2.509 38 I HA 0.581 4.753 4.170 0.002 0.000 0.293 38 I C -0.533 175.598 176.117 0.023 0.000 1.020 38 I CA -0.202 61.117 61.300 0.033 0.000 1.088 38 I CB 1.984 40.007 38.000 0.037 0.000 1.267 38 I HN 0.586 nan 8.210 nan 0.000 0.430 39 N N 6.518 125.234 118.700 0.027 0.000 2.405 39 N HA 0.313 5.054 4.740 0.002 0.000 0.299 39 N C -1.722 173.794 175.510 0.009 0.000 1.075 39 N CA -0.304 52.727 53.050 -0.031 0.000 0.884 39 N CB 1.917 40.387 38.487 -0.028 0.000 1.194 39 N HN 0.613 nan 8.380 nan 0.000 0.491 40 Y N 1.709 121.821 120.300 -0.315 0.000 2.338 40 Y HA 0.351 4.902 4.550 0.002 0.000 0.333 40 Y C -1.440 174.120 175.900 -0.567 0.000 0.968 40 Y CA -0.920 57.001 58.100 -0.298 0.000 1.123 40 Y CB 0.780 39.100 38.460 -0.234 0.000 1.165 40 Y HN 0.425 nan 8.280 nan 0.000 0.452 41 Y N 4.734 124.464 120.300 -0.950 0.000 2.335 41 Y HA 0.647 5.198 4.550 0.002 0.000 0.339 41 Y C 0.572 175.602 175.900 -1.449 0.000 0.987 41 Y CA -0.399 56.935 58.100 -1.277 0.000 1.140 41 Y CB 1.757 39.258 38.460 -1.598 0.000 1.173 41 Y HN 0.746 nan 8.280 nan 0.000 0.486 42 G N 1.695 109.599 108.800 -1.494 0.000 2.714 42 G HA2 0.532 4.493 3.960 0.002 0.000 0.292 42 G HA3 0.532 4.493 3.960 0.002 0.000 0.292 42 G C -2.465 172.132 174.900 -0.505 0.000 1.308 42 G CA -0.831 43.520 45.100 -1.247 0.000 0.964 42 G HN 0.422 nan 8.290 nan 0.000 0.484 43 Y N 0.198 120.343 120.300 -0.260 0.000 2.358 43 Y HA 0.465 5.017 4.550 0.002 0.000 0.324 43 Y C -1.040 174.887 175.900 0.046 0.000 1.123 43 Y CA -0.827 57.280 58.100 0.010 0.000 1.067 43 Y CB 1.905 40.366 38.460 0.001 0.000 1.230 43 Y HN 0.425 nan 8.280 nan 0.000 0.429 44 V N 7.024 126.703 119.914 -0.391 0.000 2.348 44 V HA 0.337 4.459 4.120 0.002 0.000 0.270 44 V C -0.244 175.568 176.094 -0.471 0.000 1.037 44 V CA -0.626 61.501 62.300 -0.288 0.000 0.872 44 V CB 0.951 32.618 31.823 -0.259 0.000 1.002 44 V HN 0.649 nan 8.190 nan 0.000 0.464 45 K N 6.853 127.143 120.400 -0.184 0.000 2.307 45 K HA 0.492 4.814 4.320 0.002 0.000 0.263 45 K C -2.731 173.857 176.600 -0.021 0.000 0.973 45 K CA -2.152 54.099 56.287 -0.061 0.000 0.846 45 K CB 1.863 34.462 32.500 0.166 0.000 1.100 45 K HN 0.325 nan 8.250 nan 0.000 0.438 46 P HA 0.009 nan 4.420 nan 0.000 0.264 46 P C 0.190 177.490 177.300 -0.001 0.000 1.193 46 P CA 0.789 63.873 63.100 -0.027 0.000 0.763 46 P CB 0.668 32.354 31.700 -0.024 0.000 0.810 47 G N 1.389 110.186 108.800 -0.005 0.000 2.143 47 G HA2 -0.264 3.697 3.960 0.002 0.000 0.249 47 G HA3 -0.264 3.697 3.960 0.002 0.000 0.249 47 G C -0.030 174.883 174.900 0.021 0.000 0.981 47 G CA -0.059 45.043 45.100 0.005 0.000 0.665 47 G HN 0.671 nan 8.290 nan 0.000 0.528 48 Q N -0.004 119.816 119.800 0.032 0.000 2.333 48 Q HA 0.727 5.068 4.340 0.002 0.000 0.267 48 Q C 0.342 176.376 176.000 0.057 0.000 1.012 48 Q CA -0.204 55.635 55.803 0.060 0.000 0.824 48 Q CB 1.443 30.240 28.738 0.099 0.000 1.290 48 Q HN 1.007 nan 8.270 nan 0.000 0.449 49 A N 5.097 127.945 122.820 0.047 0.000 2.520 49 A HA 0.407 4.729 4.320 0.002 0.000 0.245 49 A C -2.221 175.369 177.584 0.010 0.000 1.072 49 A CA -0.763 51.283 52.037 0.014 0.000 0.761 49 A CB -0.313 18.697 19.000 0.016 0.000 1.004 49 A HN 0.641 nan 8.150 nan 0.000 0.499 50 P HA 0.330 nan 4.420 nan 0.000 0.302 50 P C -0.080 177.020 177.300 -0.334 0.000 1.307 50 P CA -0.455 62.391 63.100 -0.423 0.000 0.754 50 P CB 0.587 31.909 31.700 -0.631 0.000 1.298 51 D N -1.780 118.293 120.400 -0.545 0.000 2.224 51 D HA 0.162 4.804 4.640 0.002 0.000 0.205 51 D C 1.137 177.296 176.300 -0.235 0.000 0.965 51 D CA 1.334 55.155 54.000 -0.298 0.000 0.852 51 D CB -0.141 40.409 40.800 -0.416 0.000 0.947 51 D HN 0.564 nan 8.370 nan 0.000 0.494 52 G N -1.303 107.264 108.800 -0.389 0.000 2.341 52 G HA2 0.472 4.433 3.960 0.002 0.000 0.299 52 G HA3 0.472 4.433 3.960 0.002 0.000 0.299 52 G C -1.892 172.889 174.900 -0.198 0.000 1.274 52 G CA -0.828 44.182 45.100 -0.150 0.000 0.853 52 G HN 0.030 nan 8.290 nan 0.000 0.493 53 L N -0.009 121.170 121.223 -0.074 0.000 2.362 53 L HA 0.700 5.042 4.340 0.002 0.000 0.271 53 L C -0.460 176.379 176.870 -0.051 0.000 1.002 53 L CA -1.204 53.578 54.840 -0.098 0.000 0.818 53 L CB 2.285 44.291 42.059 -0.088 0.000 1.298 53 L HN 0.324 nan 8.230 nan 0.000 0.420 54 V N 1.347 121.205 119.914 -0.094 0.000 2.398 54 V HA 0.248 4.369 4.120 0.002 0.000 0.286 54 V C -0.209 175.807 176.094 -0.130 0.000 1.026 54 V CA -0.200 62.047 62.300 -0.087 0.000 0.868 54 V CB 1.351 33.105 31.823 -0.115 0.000 0.982 54 V HN 0.877 nan 8.190 nan 0.000 0.443 55 D N 4.044 124.384 120.400 -0.101 0.000 2.983 55 D HA -0.215 4.427 4.640 0.002 0.000 0.225 55 D C 1.358 177.594 176.300 -0.106 0.000 1.174 55 D CA 1.939 55.873 54.000 -0.111 0.000 0.831 55 D CB -1.219 39.483 40.800 -0.163 0.000 1.104 55 D HN 1.358 nan 8.370 nan 0.000 0.421 56 G N 0.285 109.031 108.800 -0.090 0.000 2.225 56 G HA2 -0.392 3.570 3.960 0.002 0.000 0.254 56 G HA3 -0.392 3.570 3.960 0.002 0.000 0.254 56 G C 0.552 175.394 174.900 -0.097 0.000 0.988 56 G CA 0.874 45.925 45.100 -0.081 0.000 0.625 56 G HN 0.761 nan 8.290 nan 0.000 0.527 57 N N -1.513 117.111 118.700 -0.127 0.000 2.036 57 N HA 0.193 4.934 4.740 0.002 0.000 0.228 57 N C 0.023 175.433 175.510 -0.167 0.000 1.368 57 N CA -0.499 52.469 53.050 -0.137 0.000 0.846 57 N CB 0.637 39.044 38.487 -0.134 0.000 1.145 57 N HN 0.236 nan 8.380 nan 0.000 0.502 58 K N 1.753 122.041 120.400 -0.188 0.000 2.265 58 K HA 0.304 4.626 4.320 0.002 0.000 0.267 58 K C -0.627 175.855 176.600 -0.197 0.000 0.994 58 K CA -0.539 55.622 56.287 -0.211 0.000 0.860 58 K CB 2.129 34.470 32.500 -0.265 0.000 1.099 58 K HN 0.034 nan 8.250 nan 0.000 0.448 59 K N 1.684 121.962 120.400 -0.203 0.000 2.448 59 K HA 0.167 4.488 4.320 0.002 0.000 0.278 59 K C -0.429 176.007 176.600 -0.274 0.000 1.009 59 K CA 0.026 56.165 56.287 -0.246 0.000 0.995 59 K CB 0.686 33.067 32.500 -0.197 0.000 0.917 59 K HN 0.627 nan 8.250 nan 0.000 0.481 60 A N 3.472 126.007 122.820 -0.474 0.000 2.475 60 A HA 0.622 4.943 4.320 0.002 0.000 0.301 60 A C -1.763 175.299 177.584 -0.870 0.000 1.059 60 A CA -0.721 51.047 52.037 -0.448 0.000 0.710 60 A CB 0.806 19.611 19.000 -0.324 0.000 1.288 60 A HN 0.591 nan 8.150 nan 0.000 0.408 61 Y N 0.193 120.369 120.300 -0.206 0.000 2.425 61 Y HA 0.608 5.160 4.550 0.002 0.000 0.344 61 Y C -0.969 174.923 175.900 -0.013 0.000 0.969 61 Y CA -0.578 57.467 58.100 -0.092 0.000 1.052 61 Y CB 1.653 40.304 38.460 0.319 0.000 1.215 61 Y HN 0.596 nan 8.280 nan 0.000 0.451 62 Y N 2.684 123.124 120.300 0.232 0.000 2.387 62 Y HA 0.646 5.198 4.550 0.003 0.000 0.336 62 Y C -0.369 175.504 175.900 -0.045 0.000 1.067 62 Y CA -1.598 56.484 58.100 -0.030 0.000 1.114 62 Y CB 1.171 39.477 38.460 -0.255 0.000 1.208 62 Y HN 0.411 nan 8.280 nan 0.000 0.458 63 L N 3.342 124.588 121.223 0.037 0.000 2.365 63 L HA 0.496 4.837 4.340 0.002 0.000 0.273 63 L C -1.353 175.425 176.870 -0.153 0.000 1.000 63 L CA -0.988 53.858 54.840 0.011 0.000 0.819 63 L CB 1.727 43.868 42.059 0.137 0.000 1.284 63 L HN 0.592 nan 8.230 nan 0.000 0.418 64 Y N 1.825 122.203 120.300 0.129 0.000 2.360 64 Y HA 0.531 5.082 4.550 0.002 0.000 0.337 64 Y C -0.082 175.910 175.900 0.153 0.000 1.039 64 Y CA -0.839 57.336 58.100 0.126 0.000 1.109 64 Y CB 2.038 40.568 38.460 0.115 0.000 1.201 64 Y HN 0.098 nan 8.280 nan 0.000 0.458 65 V N 3.285 123.384 119.914 0.309 0.000 2.407 65 V HA 0.147 4.268 4.120 0.002 0.000 0.291 65 V C -0.914 175.392 176.094 0.354 0.000 1.018 65 V CA -1.149 61.307 62.300 0.260 0.000 0.842 65 V CB 1.294 33.198 31.823 0.135 0.000 0.996 65 V HN 0.829 nan 8.190 nan 0.000 0.426 66 W N 7.180 128.560 121.300 0.133 0.000 2.335 66 W HA 0.643 5.304 4.660 0.002 0.000 0.307 66 W C -1.455 175.104 176.519 0.067 0.000 1.117 66 W CA -0.745 56.662 57.345 0.103 0.000 1.228 66 W CB 1.210 30.704 29.460 0.056 0.000 1.240 66 W HN 0.448 nan 8.180 nan 0.000 0.468 67 I N 9.638 129.742 120.570 -0.777 0.000 2.382 67 I HA 0.157 4.329 4.170 0.002 0.000 0.285 67 I C -1.596 173.866 176.117 -1.091 0.000 1.007 67 I CA -2.245 58.625 61.300 -0.716 0.000 1.142 67 I CB 1.972 39.753 38.000 -0.365 0.000 1.289 67 I HN 0.210 nan 8.210 nan 0.000 0.453 68 P HA -0.013 nan 4.420 nan 0.000 0.217 68 P C 0.009 177.113 177.300 -0.326 0.000 1.151 68 P CA 0.728 63.559 63.100 -0.449 0.000 0.828 68 P CB 0.463 32.079 31.700 -0.140 0.000 0.788 69 A N -1.852 120.747 122.820 -0.369 0.000 2.594 69 A HA 0.443 4.764 4.320 0.002 0.000 0.295 69 A C -0.794 176.627 177.584 -0.271 0.000 1.071 69 A CA -0.687 51.202 52.037 -0.247 0.000 0.685 69 A CB 0.844 19.759 19.000 -0.141 0.000 1.285 69 A HN -0.112 nan 8.150 nan 0.000 0.405 70 V N 1.593 121.425 119.914 -0.135 0.000 2.902 70 V HA 0.065 4.187 4.120 0.002 0.000 0.297 70 V C -0.131 175.912 176.094 -0.085 0.000 1.230 70 V CA 1.413 63.659 62.300 -0.089 0.000 1.344 70 V CB -0.325 31.488 31.823 -0.016 0.000 0.889 70 V HN 0.575 nan 8.190 nan 0.000 0.515 71 I N 5.322 125.847 120.570 -0.076 0.000 2.608 71 I HA 0.511 4.682 4.170 0.002 0.000 0.295 71 I C 0.900 177.034 176.117 0.029 0.000 1.049 71 I CA -0.109 61.184 61.300 -0.011 0.000 1.063 71 I CB 1.944 39.880 38.000 -0.105 0.000 1.248 71 I HN 0.712 nan 8.210 nan 0.000 0.424 72 A N 4.132 126.998 122.820 0.078 0.000 1.897 72 A HA 0.007 4.328 4.320 0.002 0.000 0.215 72 A C 0.781 178.440 177.584 0.124 0.000 1.181 72 A CA 1.380 53.477 52.037 0.099 0.000 0.620 72 A CB 0.001 19.041 19.000 0.066 0.000 0.821 72 A HN 0.805 nan 8.150 nan 0.000 0.443 76 V N 2.621 122.516 119.914 -0.032 0.000 2.638 76 V HA 0.816 4.938 4.120 0.002 0.000 0.306 76 V C 0.225 176.373 176.094 0.091 0.000 1.052 76 V CA -0.880 61.445 62.300 0.042 0.000 0.885 76 V CB 1.762 33.597 31.823 0.021 0.000 0.999 76 V HN 0.987 nan 8.190 nan 0.000 0.424 80 S N 5.329 121.042 115.700 0.023 0.000 2.548 80 S HA 0.793 5.264 4.470 0.002 0.000 0.276 80 S C -2.883 171.851 174.600 0.223 0.000 1.129 80 S CA -1.178 57.037 58.200 0.026 0.000 0.931 80 S CB 2.303 65.296 63.200 -0.344 0.000 1.068 80 S HN 0.307 nan 8.310 nan 0.000 0.480 81 P HA 0.439 nan 4.420 nan 0.000 0.310 81 P C 0.540 177.898 177.300 0.096 0.000 1.309 81 P CA 0.033 63.243 63.100 0.183 0.000 0.769 81 P CB 0.503 32.351 31.700 0.246 0.000 1.327 82 T N -6.009 108.631 114.554 0.142 0.000 2.978 82 T HA 0.173 4.525 4.350 0.002 0.000 0.248 82 T C 1.980 176.752 174.700 0.120 0.000 1.018 82 T CA 0.761 62.935 62.100 0.124 0.000 1.026 82 T CB -1.345 67.690 68.868 0.279 0.000 1.032 82 T HN 0.335 nan 8.240 nan 0.000 0.485 83 G N 2.260 111.135 108.800 0.125 0.000 2.599 83 G HA2 -0.293 3.669 3.960 0.002 0.000 0.219 83 G HA3 -0.293 3.669 3.960 0.002 0.000 0.219 83 G C 1.343 176.280 174.900 0.062 0.000 1.193 83 G CA 1.339 46.491 45.100 0.087 0.000 0.778 83 G HN 0.582 nan 8.290 nan 0.000 0.589 84 E N -0.097 120.135 120.200 0.053 0.000 2.418 84 E HA 0.111 4.462 4.350 0.002 0.000 0.197 84 E C 2.284 178.913 176.600 0.048 0.000 1.026 84 E CA 0.230 56.657 56.400 0.045 0.000 0.862 84 E CB 0.013 29.739 29.700 0.043 0.000 0.799 84 E HN 0.616 nan 8.360 nan 0.000 0.518 85 I N -1.020 119.568 120.570 0.029 0.000 2.512 85 I HA 0.222 4.394 4.170 0.002 0.000 0.247 85 I C 1.196 177.337 176.117 0.039 0.000 1.094 85 I CA 0.596 61.902 61.300 0.010 0.000 1.427 85 I CB 0.332 38.263 38.000 -0.115 0.000 1.149 85 I HN 0.150 nan 8.210 nan 0.000 0.438 86 G N 0.131 108.968 108.800 0.061 0.000 2.337 86 G HA2 0.155 4.116 3.960 0.002 0.000 0.298 86 G HA3 0.155 4.116 3.960 0.002 0.000 0.298 86 G C -1.641 173.293 174.900 0.057 0.000 1.335 86 G CA -0.759 44.373 45.100 0.052 0.000 0.875 86 G HN -0.142 nan 8.290 nan 0.000 0.579 87 E N 0.006 120.190 120.200 -0.027 0.000 2.232 87 E HA 0.581 4.933 4.350 0.002 0.000 0.265 87 E C -2.172 174.191 176.600 -0.395 0.000 1.001 87 E CA -1.453 54.863 56.400 -0.140 0.000 0.870 87 E CB 1.064 30.716 29.700 -0.079 0.000 1.175 87 E HN 0.249 nan 8.360 nan 0.000 0.407 88 P HA 0.134 nan 4.420 nan 0.000 0.267 88 P C -0.129 176.973 177.300 -0.331 0.000 1.200 88 P CA 0.063 62.624 63.100 -0.898 0.000 0.772 88 P CB 0.558 31.695 31.700 -0.937 0.000 0.855 89 G N 0.611 109.303 108.800 -0.180 0.000 2.938 89 G HA2 0.278 4.239 3.960 0.002 0.000 0.258 89 G HA3 0.278 4.239 3.960 0.002 0.000 0.258 89 G C -0.904 173.963 174.900 -0.056 0.000 1.356 89 G CA -0.524 44.525 45.100 -0.085 0.000 1.052 89 G HN 0.334 nan 8.290 nan 0.000 0.550 90 D N -0.300 120.084 120.400 -0.026 0.000 2.424 90 D HA 0.400 5.041 4.640 0.002 0.000 0.244 90 D C 1.296 177.599 176.300 0.005 0.000 1.134 90 D CA 1.626 55.620 54.000 -0.010 0.000 0.881 90 D CB 1.118 41.918 40.800 -0.001 0.000 1.191 90 D HN 0.926 nan 8.370 nan 0.000 0.445 91 G N 2.466 111.272 108.800 0.011 0.000 2.199 91 G HA2 -0.231 3.731 3.960 0.002 0.000 0.254 91 G HA3 -0.231 3.731 3.960 0.002 0.000 0.254 91 G C 0.033 174.952 174.900 0.033 0.000 0.982 91 G CA -0.147 44.968 45.100 0.025 0.000 0.632 91 G HN 0.513 nan 8.290 nan 0.000 0.529 92 D N 0.609 121.026 120.400 0.028 0.000 2.302 92 D HA 0.513 5.154 4.640 0.002 0.000 0.248 92 D C 1.086 177.418 176.300 0.053 0.000 1.094 92 D CA -0.228 53.809 54.000 0.062 0.000 0.897 92 D CB 1.049 41.903 40.800 0.090 0.000 1.200 92 D HN 0.283 nan 8.370 nan 0.000 0.429 93 L N 1.323 122.609 121.223 0.104 0.000 2.349 93 L HA 0.353 4.694 4.340 0.002 0.000 0.275 93 L C -0.237 176.682 176.870 0.082 0.000 1.115 93 L CA -0.547 54.376 54.840 0.140 0.000 0.820 93 L CB 0.854 43.073 42.059 0.267 0.000 1.135 93 L HN -0.020 nan 8.230 nan 0.000 0.445 94 V N 1.651 121.576 119.914 0.017 0.000 2.524 94 V HA 0.222 4.343 4.120 0.002 0.000 0.297 94 V C 0.137 176.218 176.094 -0.022 0.000 1.035 94 V CA -0.726 61.498 62.300 -0.127 0.000 0.867 94 V CB 1.802 33.546 31.823 -0.132 0.000 1.004 94 V HN 0.911 nan 8.190 nan 0.000 0.426 95 S N 2.111 117.755 115.700 -0.093 0.000 2.593 95 S HA 0.161 4.632 4.470 0.002 0.000 0.269 95 S C 0.723 175.381 174.600 0.096 0.000 1.334 95 S CA -0.233 57.998 58.200 0.052 0.000 1.015 95 S CB 0.981 64.180 63.200 -0.002 0.000 0.912 95 S HN 0.669 nan 8.310 nan 0.000 0.541 96 D N 1.787 122.254 120.400 0.112 0.000 2.117 96 D HA -0.062 4.580 4.640 0.002 0.000 0.197 96 D C 2.240 178.588 176.300 0.079 0.000 0.987 96 D CA 1.826 55.880 54.000 0.090 0.000 0.829 96 D CB -0.898 39.957 40.800 0.091 0.000 0.961 96 D HN 0.738 nan 8.370 nan 0.000 0.460 97 A N 0.291 123.176 122.820 0.110 0.000 1.940 97 A HA -0.182 4.140 4.320 0.002 0.000 0.219 97 A C 2.116 179.726 177.584 0.043 0.000 1.176 97 A CA 1.013 53.120 52.037 0.117 0.000 0.631 97 A CB -0.973 18.159 19.000 0.219 0.000 0.814 97 A HN 0.270 nan 8.150 nan 0.000 0.446 98 F N 0.486 120.396 119.950 -0.067 0.000 2.146 98 F HA -0.113 4.415 4.527 0.002 0.000 0.298 98 F C 2.146 177.842 175.800 -0.173 0.000 1.096 98 F CA 2.055 59.971 58.000 -0.141 0.000 1.275 98 F CB -0.107 38.791 39.000 -0.170 0.000 1.008 98 F HN 0.103 nan 8.300 nan 0.000 0.480 99 K N 0.113 120.565 120.400 0.086 0.000 2.103 99 K HA -0.158 4.163 4.320 0.002 0.000 0.207 99 K C 2.161 178.678 176.600 -0.138 0.000 1.048 99 K CA 1.290 57.574 56.287 -0.005 0.000 0.930 99 K CB -0.455 32.066 32.500 0.034 0.000 0.716 99 K HN 0.357 nan 8.250 nan 0.000 0.444 100 A N 1.133 123.864 122.820 -0.148 0.000 2.067 100 A HA 0.162 4.483 4.320 0.002 0.000 0.217 100 A C 1.087 178.500 177.584 -0.285 0.000 1.156 100 A CA 0.648 52.585 52.037 -0.167 0.000 0.683 100 A CB -0.244 18.693 19.000 -0.105 0.000 0.808 100 A HN 0.297 nan 8.150 nan 0.000 0.455 101 A N 0.585 123.117 122.820 -0.481 0.000 2.407 101 A HA 0.483 4.804 4.320 0.002 0.000 0.248 101 A C 0.848 178.141 177.584 -0.485 0.000 1.082 101 A CA 0.418 52.053 52.037 -0.671 0.000 0.785 101 A CB -0.286 17.983 19.000 -1.217 0.000 1.020 101 A HN 0.733 nan 8.150 nan 0.000 0.489 102 T N 0.042 114.375 114.554 -0.369 0.000 2.899 102 T HA 0.451 4.803 4.350 0.002 0.000 0.284 102 T C -1.910 172.658 174.700 -0.221 0.000 1.004 102 T CA -1.497 60.459 62.100 -0.241 0.000 1.043 102 T CB 0.925 69.700 68.868 -0.155 0.000 1.013 102 T HN 0.308 nan 8.240 nan 0.000 0.518 103 P HA -0.137 nan 4.420 nan 0.000 0.216 103 P C 1.536 178.811 177.300 -0.042 0.000 1.150 103 P CA 0.860 63.901 63.100 -0.098 0.000 0.843 103 P CB 0.081 31.744 31.700 -0.062 0.000 0.787 104 E N 0.439 120.623 120.200 -0.027 0.000 2.072 104 E HA -0.209 4.142 4.350 0.002 0.000 0.191 104 E C 1.713 178.369 176.600 0.094 0.000 0.985 104 E CA 1.297 57.723 56.400 0.044 0.000 0.801 104 E CB -0.265 29.459 29.700 0.040 0.000 0.750 104 E HN 0.326 nan 8.360 nan 0.000 0.452 105 E N 0.153 120.338 120.200 -0.025 0.000 2.204 105 E HA -0.126 4.225 4.350 0.002 0.000 0.195 105 E C 1.747 178.418 176.600 0.118 0.000 0.990 105 E CA 0.758 57.127 56.400 -0.051 0.000 0.821 105 E CB 0.058 29.632 29.700 -0.209 0.000 0.750 105 E HN 0.150 nan 8.360 nan 0.000 0.477 106 K N 0.205 120.626 120.400 0.034 0.000 2.404 106 K HA 0.145 4.466 4.320 0.002 0.000 0.194 106 K C 0.272 176.971 176.600 0.164 0.000 1.023 106 K CA -0.038 56.300 56.287 0.084 0.000 1.094 106 K CB 0.753 33.191 32.500 -0.103 0.000 0.841 106 K HN -0.098 nan 8.250 nan 0.000 0.523 110 H N 1.856 121.115 119.070 0.316 0.000 2.652 110 H HA 0.561 5.119 4.556 0.002 0.000 0.298 110 H C -0.182 175.411 175.328 0.441 0.000 1.076 110 H CA 0.135 56.369 56.048 0.310 0.000 1.360 110 H CB 0.765 30.669 29.762 0.237 0.000 1.421 110 H HN 0.268 nan 8.280 nan 0.000 0.464 111 W N 3.792 125.214 121.300 0.202 0.000 2.929 111 W HA 0.378 5.039 4.660 0.002 0.000 0.363 111 W C -2.559 174.062 176.519 0.170 0.000 1.168 111 W CA -1.594 55.818 57.345 0.113 0.000 1.163 111 W CB 0.242 29.689 29.460 -0.021 0.000 1.455 111 W HN 0.492 nan 8.180 nan 0.000 0.568 112 F N -0.073 119.841 119.950 -0.060 0.000 2.662 112 F HA 0.526 5.054 4.527 0.002 0.000 0.312 112 F C -0.786 174.974 175.800 -0.066 0.000 1.113 112 F CA -1.288 56.503 58.000 -0.349 0.000 0.951 112 F CB 0.992 39.902 39.000 -0.151 0.000 1.344 112 F HN 0.147 nan 8.300 nan 0.000 0.462 113 D N 2.280 122.736 120.400 0.093 0.000 2.344 113 D HA 0.195 4.837 4.640 0.002 0.000 0.253 113 D C 0.087 176.630 176.300 0.405 0.000 1.255 113 D CA 0.310 54.459 54.000 0.248 0.000 0.894 113 D CB 0.971 41.834 40.800 0.104 0.000 1.067 113 D HN 0.826 nan 8.370 nan 0.000 0.492 114 T N 1.059 115.799 114.554 0.310 0.000 2.828 114 T HA 0.336 4.687 4.350 0.002 0.000 0.290 114 T C -0.114 174.846 174.700 0.433 0.000 1.019 114 T CA -0.861 61.445 62.100 0.343 0.000 1.031 114 T CB 1.247 70.216 68.868 0.169 0.000 1.001 114 T HN 0.426 nan 8.240 nan 0.000 0.531 115 W N 1.655 123.074 121.300 0.198 0.000 3.573 115 W HA 0.554 5.215 4.660 0.001 0.000 0.306 115 W C -2.473 174.110 176.519 0.107 0.000 1.227 115 W CA -1.560 55.871 57.345 0.144 0.000 1.212 115 W CB 1.290 30.828 29.460 0.130 0.000 1.331 115 W HN 0.735 nan 8.180 nan 0.000 0.524 116 I N 5.442 126.026 120.570 0.024 0.000 2.509 116 I HA 0.504 4.675 4.170 0.002 0.000 0.293 116 I C -0.119 176.023 176.117 0.041 0.000 1.020 116 I CA -1.003 60.323 61.300 0.043 0.000 1.088 116 I CB 2.437 40.415 38.000 -0.037 0.000 1.267 116 I HN 0.327 nan 8.210 nan 0.000 0.430 117 R N 5.086 125.628 120.500 0.071 0.000 2.628 117 R HA 0.777 5.118 4.340 0.002 0.000 0.288 117 R C -2.049 174.232 176.300 -0.032 0.000 0.980 117 R CA -0.509 55.639 56.100 0.080 0.000 0.891 117 R CB 2.255 32.667 30.300 0.185 0.000 1.188 117 R HN 0.450 nan 8.270 nan 0.000 0.450 118 V N 3.293 123.196 119.914 -0.018 0.000 2.495 118 V HA 0.461 4.582 4.120 0.002 0.000 0.298 118 V C -0.611 175.497 176.094 0.023 0.000 1.031 118 V CA -0.703 61.583 62.300 -0.024 0.000 0.871 118 V CB 1.732 33.537 31.823 -0.030 0.000 0.988 118 V HN 0.837 nan 8.190 nan 0.000 0.432 119 E N 2.761 122.978 120.200 0.028 0.000 2.293 119 E HA 0.534 4.885 4.350 0.002 0.000 0.270 119 E C -0.631 175.993 176.600 0.041 0.000 0.879 119 E CA -0.871 55.545 56.400 0.028 0.000 0.756 119 E CB 3.078 32.765 29.700 -0.021 0.000 1.208 119 E HN 0.587 nan 8.360 nan 0.000 0.428 123 A N 2.976 125.801 122.820 0.009 0.000 2.511 123 A HA 0.622 4.943 4.320 0.002 0.000 0.242 123 A C 0.412 178.094 177.584 0.163 0.000 1.069 123 A CA 0.115 52.191 52.037 0.065 0.000 0.763 123 A CB -0.533 18.508 19.000 0.068 0.000 1.001 123 A HN 1.122 nan 8.150 nan 0.000 0.498 127 D N 0.637 120.861 120.400 -0.293 0.000 2.319 127 D HA -0.015 4.626 4.640 0.002 0.000 0.230 127 D C 0.903 177.104 176.300 -0.165 0.000 1.094 127 D CA 0.459 54.338 54.000 -0.202 0.000 0.856 127 D CB -0.008 40.708 40.800 -0.139 0.000 0.915 127 D HN 0.385 nan 8.370 nan 0.000 0.517 128 Q N -0.357 119.334 119.800 -0.181 0.000 2.247 128 Q HA 0.319 4.660 4.340 0.002 0.000 0.211 128 Q C 1.728 177.648 176.000 -0.134 0.000 0.861 128 Q CA -0.240 55.489 55.803 -0.124 0.000 0.949 128 Q CB 0.722 29.413 28.738 -0.079 0.000 1.115 128 Q HN 0.279 nan 8.270 nan 0.000 0.507 129 I N 0.898 121.350 120.570 -0.197 0.000 2.133 129 I HA -0.265 3.907 4.170 0.002 0.000 0.238 129 I C 2.401 178.412 176.117 -0.178 0.000 1.074 129 I CA 1.305 62.495 61.300 -0.184 0.000 1.342 129 I CB -0.257 37.592 38.000 -0.252 0.000 1.053 129 I HN 0.209 nan 8.210 nan 0.000 0.404 130 A N 0.588 123.297 122.820 -0.184 0.000 1.940 130 A HA -0.288 4.033 4.320 0.002 0.000 0.219 130 A C 2.360 179.865 177.584 -0.130 0.000 1.176 130 A CA 2.140 54.073 52.037 -0.173 0.000 0.631 130 A CB -0.588 18.326 19.000 -0.144 0.000 0.814 130 A HN 0.418 nan 8.150 nan 0.000 0.446 131 K N -0.359 119.977 120.400 -0.107 0.000 2.001 131 K HA -0.017 4.304 4.320 0.002 0.000 0.208 131 K C 2.129 178.689 176.600 -0.067 0.000 1.048 131 K CA 1.225 57.465 56.287 -0.077 0.000 0.932 131 K CB -0.376 32.083 32.500 -0.068 0.000 0.715 131 K HN 0.311 nan 8.250 nan 0.000 0.437 132 A N 0.975 123.755 122.820 -0.067 0.000 2.019 132 A HA -0.054 4.267 4.320 0.002 0.000 0.219 132 A C 2.280 179.839 177.584 -0.041 0.000 1.164 132 A CA 1.685 53.694 52.037 -0.046 0.000 0.644 132 A CB -0.707 18.274 19.000 -0.031 0.000 0.805 132 A HN 0.516 nan 8.150 nan 0.000 0.449 133 A N 0.060 122.835 122.820 -0.074 0.000 1.933 133 A HA -0.153 4.168 4.320 0.002 0.000 0.218 133 A C 2.047 179.613 177.584 -0.030 0.000 1.175 133 A CA 1.752 53.752 52.037 -0.061 0.000 0.628 133 A CB -0.357 18.473 19.000 -0.283 0.000 0.814 133 A HN 0.552 nan 8.150 nan 0.000 0.444 134 K N -0.393 119.981 120.400 -0.043 0.000 2.366 134 K HA 0.248 4.569 4.320 0.002 0.000 0.198 134 K C 0.900 177.488 176.600 -0.020 0.000 1.044 134 K CA 0.388 56.662 56.287 -0.022 0.000 0.973 134 K CB -0.136 32.348 32.500 -0.027 0.000 0.767 134 K HN 0.478 nan 8.250 nan 0.000 0.475 135 A N 1.674 124.478 122.820 -0.027 0.000 2.257 135 A HA 0.268 4.590 4.320 0.002 0.000 0.289 135 A C -0.418 177.149 177.584 -0.027 0.000 1.095 135 A CA -0.523 51.498 52.037 -0.025 0.000 0.836 135 A CB 0.399 19.382 19.000 -0.028 0.000 1.111 135 A HN 0.065 nan 8.150 nan 0.000 0.497 136 K N 0.809 121.194 120.400 -0.026 0.000 2.295 136 K HA 0.334 4.655 4.320 0.002 0.000 0.270 136 K C -2.292 174.287 176.600 -0.035 0.000 1.011 136 K CA -1.098 55.172 56.287 -0.028 0.000 0.953 136 K CB -0.202 32.284 32.500 -0.022 0.000 0.956 136 K HN 0.433 nan 8.250 nan 0.000 0.477 137 P HA -0.104 nan 4.420 nan 0.000 0.270 137 P C 0.204 177.482 177.300 -0.037 0.000 1.221 137 P CA -0.119 62.954 63.100 -0.045 0.000 0.788 137 P CB 0.505 32.181 31.700 -0.040 0.000 0.904 138 V N -0.814 119.074 119.914 -0.042 0.000 3.151 138 V HA 0.123 4.244 4.120 0.002 0.000 0.241 138 V C 0.606 176.685 176.094 -0.025 0.000 1.173 138 V CA 0.981 63.260 62.300 -0.036 0.000 1.154 138 V CB 0.071 31.863 31.823 -0.050 0.000 0.898 138 V HN 0.567 nan 8.190 nan 0.000 0.473 139 Q N 0.251 120.038 119.800 -0.023 0.000 2.353 139 Q HA 0.337 4.678 4.340 0.002 0.000 0.275 139 Q C -1.245 174.760 176.000 0.008 0.000 1.029 139 Q CA -0.625 55.175 55.803 -0.004 0.000 0.848 139 Q CB 2.292 31.032 28.738 0.002 0.000 1.390 139 Q HN 0.242 nan 8.270 nan 0.000 0.401 140 K N 4.246 124.657 120.400 0.018 0.000 2.234 140 K HA 0.310 4.631 4.320 0.002 0.000 0.277 140 K C 0.218 176.841 176.600 0.039 0.000 1.038 140 K CA -0.137 56.168 56.287 0.030 0.000 0.888 140 K CB 0.607 33.129 32.500 0.036 0.000 1.091 140 K HN 0.713 nan 8.250 nan 0.000 0.467 141 L N 1.950 123.202 121.223 0.047 0.000 2.168 141 L HA 0.177 4.518 4.340 0.002 0.000 0.203 141 L C 0.439 177.326 176.870 0.028 0.000 1.078 141 L CA 0.426 55.293 54.840 0.045 0.000 0.780 141 L CB 0.037 42.134 42.059 0.063 0.000 0.939 141 L HN 0.716 nan 8.230 nan 0.000 0.451 142 D N -2.165 118.249 120.400 0.024 0.000 2.694 142 D HA 0.299 4.940 4.640 0.002 0.000 0.260 142 D C -1.884 174.426 176.300 0.016 0.000 1.250 142 D CA -0.507 53.499 54.000 0.010 0.000 0.763 142 D CB 1.974 42.766 40.800 -0.014 0.000 1.311 142 D HN -0.206 nan 8.370 nan 0.000 0.420 143 D N 0.520 120.914 120.400 -0.010 0.000 2.819 143 D HA 0.459 5.100 4.640 0.002 0.000 0.232 143 D C -1.517 174.623 176.300 -0.267 0.000 1.160 143 D CA -0.290 53.675 54.000 -0.057 0.000 0.858 143 D CB 2.237 43.115 40.800 0.130 0.000 1.610 143 D HN 0.348 nan 8.370 nan 0.000 0.481 144 D N 0.484 120.586 120.400 -0.497 0.000 2.879 144 D HA 0.246 4.887 4.640 0.002 0.000 0.236 144 D C -0.146 175.641 176.300 -0.855 0.000 1.171 144 D CA -0.389 53.297 54.000 -0.523 0.000 0.868 144 D CB 2.307 42.953 40.800 -0.256 0.000 1.598 144 D HN 0.073 nan 8.370 nan 0.000 0.497 145 D N 0.871 120.843 120.400 -0.713 0.000 2.648 145 D HA 0.071 4.712 4.640 0.002 0.000 0.261 145 D C -0.196 176.006 176.300 -0.163 0.000 1.261 145 D CA 0.512 54.192 54.000 -0.533 0.000 1.011 145 D CB 0.407 40.980 40.800 -0.378 0.000 1.092 145 D HN 0.382 nan 8.370 nan 0.000 0.417 146 D N -0.107 120.239 120.400 -0.090 0.000 3.035 146 D HA 0.275 4.916 4.640 0.002 0.000 0.290 146 D C 0.878 177.189 176.300 0.019 0.000 1.360 146 D CA -0.050 53.971 54.000 0.034 0.000 0.862 146 D CB 0.710 41.572 40.800 0.103 0.000 1.078 146 D HN 0.272 nan 8.370 nan 0.000 0.487 147 G N 0.129 108.919 108.800 -0.018 0.000 2.777 147 G HA2 -0.121 3.840 3.960 0.002 0.000 0.211 147 G HA3 -0.121 3.840 3.960 0.002 0.000 0.211 147 G C 0.660 175.564 174.900 0.007 0.000 1.149 147 G CA -0.156 44.934 45.100 -0.015 0.000 0.785 147 G HN 0.152 nan 8.290 nan 0.000 0.536 148 D N 0.953 121.371 120.400 0.031 0.000 2.458 148 D HA 0.216 4.857 4.640 0.002 0.000 0.243 148 D C 0.454 176.771 176.300 0.028 0.000 1.146 148 D CA 0.068 54.092 54.000 0.040 0.000 0.877 148 D CB 0.980 41.824 40.800 0.074 0.000 1.176 148 D HN 0.261 nan 8.370 nan 0.000 0.461 149 D N 0.125 120.534 120.400 0.015 0.000 2.562 149 D HA -0.024 4.617 4.640 0.002 0.000 0.246 149 D C 1.140 177.438 176.300 -0.003 0.000 1.347 149 D CA 0.067 54.065 54.000 -0.003 0.000 0.800 149 D CB -0.477 40.316 40.800 -0.013 0.000 1.111 149 D HN 0.365 nan 8.370 nan 0.000 0.508 150 T N -3.011 111.558 114.554 0.024 0.000 3.009 150 T HA 0.055 4.406 4.350 0.002 0.000 0.258 150 T C 0.518 175.270 174.700 0.087 0.000 1.063 150 T CA 0.144 62.265 62.100 0.036 0.000 1.139 150 T CB -0.443 68.448 68.868 0.038 0.000 0.890 150 T HN 0.229 nan 8.240 nan 0.000 0.471 151 Y N 1.924 122.206 120.300 -0.030 0.000 2.331 151 Y HA 0.485 5.036 4.550 0.002 0.000 0.338 151 Y C 0.113 175.978 175.900 -0.058 0.000 0.992 151 Y CA -1.533 56.544 58.100 -0.040 0.000 1.121 151 Y CB 1.199 39.635 38.460 -0.040 0.000 1.184 151 Y HN -0.097 nan 8.280 nan 0.000 0.469 152 K N 5.391 125.375 120.400 -0.694 0.000 2.228 152 K HA 0.019 4.340 4.320 0.002 0.000 0.284 152 K C -0.671 175.381 176.600 -0.914 0.000 1.088 152 K CA -0.065 55.857 56.287 -0.608 0.000 0.941 152 K CB 0.096 32.356 32.500 -0.401 0.000 1.158 152 K HN 0.645 nan 8.250 nan 0.000 0.438 153 E N 3.402 123.251 120.200 -0.585 0.000 2.180 153 E HA 0.016 4.367 4.350 0.002 0.000 0.283 153 E C -0.507 175.860 176.600 -0.388 0.000 1.061 153 E CA 0.355 56.486 56.400 -0.449 0.000 0.861 153 E CB 0.899 30.446 29.700 -0.255 0.000 1.056 153 E HN 0.563 nan 8.360 nan 0.000 0.407 154 E N 3.371 123.350 120.200 -0.367 0.000 2.676 154 E HA 0.146 4.497 4.350 0.002 0.000 0.225 154 E C 0.926 177.357 176.600 -0.282 0.000 0.944 154 E CA -0.046 56.183 56.400 -0.285 0.000 1.156 154 E CB 0.546 30.116 29.700 -0.218 0.000 1.117 154 E HN 0.382 nan 8.360 nan 0.000 0.523 155 R N 0.698 120.969 120.500 -0.381 0.000 2.200 155 R HA 0.058 4.400 4.340 0.002 0.000 0.208 155 R C 1.063 177.130 176.300 -0.389 0.000 1.033 155 R CA 0.927 56.821 56.100 -0.344 0.000 1.000 155 R CB 0.059 30.171 30.300 -0.313 0.000 0.906 155 R HN 0.307 nan 8.270 nan 0.000 0.462 156 H N -2.985 115.833 119.070 -0.420 0.000 2.863 156 H HA 0.221 4.778 4.556 0.002 0.000 0.274 156 H C -1.120 173.940 175.328 -0.446 0.000 1.457 156 H CA -1.170 54.574 56.048 -0.506 0.000 1.151 156 H CB 0.102 29.223 29.762 -1.068 0.000 1.844 156 H HN -0.266 nan 8.280 nan 0.000 0.562 157 N N 0.776 119.344 118.700 -0.220 0.000 2.345 157 N HA -0.002 4.739 4.740 0.002 0.000 0.243 157 N C -0.301 174.941 175.510 -0.446 0.000 1.246 157 N CA 0.176 52.951 53.050 -0.458 0.000 0.863 157 N CB 0.473 38.427 38.487 -0.889 0.000 1.096 157 N HN 0.359 nan 8.380 nan 0.000 0.446 158 K N 2.508 122.710 120.400 -0.330 0.000 2.121 158 K HA 0.025 4.346 4.320 0.002 0.000 0.235 158 K C 0.014 176.666 176.600 0.087 0.000 1.200 158 K CA 0.235 56.453 56.287 -0.116 0.000 1.115 158 K CB -0.179 32.278 32.500 -0.071 0.000 1.474 158 K HN 0.606 nan 8.250 nan 0.000 0.295 159 Y N 0.088 120.504 120.300 0.192 0.000 2.507 159 Y HA 0.087 4.638 4.550 0.002 0.000 0.254 159 Y C 0.422 176.418 175.900 0.161 0.000 1.171 159 Y CA -1.090 57.114 58.100 0.173 0.000 1.238 159 Y CB 0.513 39.122 38.460 0.249 0.000 1.148 159 Y HN 0.356 nan 8.280 nan 0.000 0.525 160 N N 1.050 119.921 118.700 0.285 0.000 2.482 160 N HA 0.060 4.801 4.740 0.002 0.000 0.260 160 N C -0.314 175.274 175.510 0.131 0.000 1.236 160 N CA 0.249 53.419 53.050 0.200 0.000 0.938 160 N CB 1.185 39.775 38.487 0.171 0.000 1.128 160 N HN -0.030 nan 8.380 nan 0.000 0.448 161 S N 0.912 116.675 115.700 0.105 0.000 2.541 161 S HA 0.610 5.081 4.470 0.002 0.000 0.283 161 S C -0.313 174.315 174.600 0.045 0.000 1.196 161 S CA -0.621 57.608 58.200 0.049 0.000 1.062 161 S CB 1.006 64.233 63.200 0.045 0.000 1.009 161 S HN 0.437 nan 8.310 nan 0.000 0.502 162 L N 2.480 123.707 121.223 0.006 0.000 2.543 162 L HA 0.639 4.980 4.340 0.002 0.000 0.265 162 L C -0.824 176.036 176.870 -0.017 0.000 0.945 162 L CA 0.189 55.036 54.840 0.012 0.000 0.869 162 L CB 2.188 44.258 42.059 0.019 0.000 1.294 162 L HN 0.677 nan 8.230 nan 0.000 0.405 163 T N 4.646 119.193 114.554 -0.011 0.000 2.916 163 T HA 0.647 4.998 4.350 0.002 0.000 0.298 163 T C -1.122 173.578 174.700 -0.000 0.000 1.031 163 T CA -0.542 61.544 62.100 -0.023 0.000 0.993 163 T CB 1.058 69.895 68.868 -0.052 0.000 1.045 163 T HN 0.671 nan 8.240 nan 0.000 0.454 164 R N 4.239 124.746 120.500 0.013 0.000 2.409 164 R HA 0.510 4.851 4.340 0.002 0.000 0.313 164 R C -0.683 175.636 176.300 0.032 0.000 0.953 164 R CA -0.650 55.477 56.100 0.045 0.000 0.849 164 R CB 1.474 31.824 30.300 0.083 0.000 1.171 164 R HN 0.565 nan 8.270 nan 0.000 0.458 165 I N 4.939 125.521 120.570 0.019 0.000 2.304 165 I HA 0.246 4.417 4.170 0.002 0.000 0.291 165 I C 0.196 176.334 176.117 0.035 0.000 1.018 165 I CA -0.087 61.217 61.300 0.007 0.000 1.260 165 I CB 0.650 38.629 38.000 -0.035 0.000 1.390 165 I HN 0.563 nan 8.210 nan 0.000 0.475 166 K N 5.878 126.308 120.400 0.050 0.000 2.428 166 K HA 0.696 5.017 4.320 0.002 0.000 0.279 166 K C -1.304 175.334 176.600 0.064 0.000 1.041 166 K CA -0.995 55.342 56.287 0.084 0.000 0.887 166 K CB 1.691 34.277 32.500 0.143 0.000 1.535 166 K HN 0.299 nan 8.250 nan 0.000 0.417 167 I N 1.634 122.256 120.570 0.085 0.000 2.412 167 I HA 0.335 4.507 4.170 0.002 0.000 0.296 167 I C -1.911 174.227 176.117 0.036 0.000 0.987 167 I CA -2.249 59.087 61.300 0.060 0.000 1.180 167 I CB 1.053 39.098 38.000 0.076 0.000 1.340 167 I HN 0.567 nan 8.210 nan 0.000 0.455 183 K N 2.180 122.596 120.400 0.028 0.000 2.160 183 K HA -0.077 4.244 4.320 0.002 0.000 0.206 183 K C 1.230 177.859 176.600 0.048 0.000 1.047 183 K CA 1.108 57.417 56.287 0.036 0.000 0.930 183 K CB -0.411 32.108 32.500 0.032 0.000 0.720 183 K HN 0.305 nan 8.250 nan 0.000 0.450 184 K N 1.397 121.820 120.400 0.037 0.000 2.745 184 K HA 0.203 4.524 4.320 0.002 0.000 0.223 184 K C -0.315 176.299 176.600 0.023 0.000 1.057 184 K CA -0.231 56.076 56.287 0.033 0.000 1.217 184 K CB 0.074 32.587 32.500 0.022 0.000 0.993 184 K HN 0.223 nan 8.250 nan 0.000 0.478 185 L N 1.514 122.757 121.223 0.032 0.000 2.282 185 L HA 0.219 4.561 4.340 0.002 0.000 0.288 185 L C -0.464 176.418 176.870 0.020 0.000 1.033 185 L CA -0.782 54.071 54.840 0.022 0.000 0.807 185 L CB 0.640 42.716 42.059 0.028 0.000 1.209 185 L HN 0.081 nan 8.230 nan 0.000 0.423 186 L N 7.543 128.737 121.223 -0.048 0.000 2.391 186 L HA 0.149 4.490 4.340 0.002 0.000 0.249 186 L C 0.604 177.446 176.870 -0.048 0.000 1.308 186 L CA 0.040 54.801 54.840 -0.132 0.000 1.209 186 L CB -0.400 41.453 42.059 -0.344 0.000 1.401 186 L HN 0.475 nan 8.230 nan 0.000 0.416 187 V N 0.726 120.674 119.914 0.056 0.000 3.385 187 V HA 0.372 4.493 4.120 0.002 0.000 0.301 187 V C 1.094 177.177 176.094 -0.018 0.000 1.082 187 V CA -1.130 61.172 62.300 0.005 0.000 1.085 187 V CB 0.523 32.353 31.823 0.012 0.000 1.152 187 V HN 0.746 nan 8.190 nan 0.000 0.465 188 R N 0.913 121.345 120.500 -0.113 0.000 2.566 188 R HA 0.428 4.769 4.340 0.002 0.000 0.273 188 R C 0.265 176.418 176.300 -0.245 0.000 0.981 188 R CA 1.310 57.261 56.100 -0.248 0.000 1.091 188 R CB -0.648 29.542 30.300 -0.183 0.000 0.924 188 R HN 1.652 nan 8.270 nan 0.000 0.411 189 G N 2.425 110.921 108.800 -0.507 0.000 2.368 189 G HA2 0.158 4.119 3.960 0.002 0.000 0.302 189 G HA3 0.158 4.119 3.960 0.002 0.000 0.302 189 G C -2.162 172.592 174.900 -0.243 0.000 1.329 189 G CA -0.774 44.126 45.100 -0.333 0.000 0.935 189 G HN 0.589 nan 8.290 nan 0.000 0.590 190 L N 0.131 121.323 121.223 -0.052 0.000 2.307 190 L HA 0.871 5.212 4.340 0.002 0.000 0.282 190 L C -1.141 175.570 176.870 -0.267 0.000 1.051 190 L CA -1.001 53.905 54.840 0.110 0.000 0.804 190 L CB 0.800 42.997 42.059 0.229 0.000 1.197 190 L HN 0.554 nan 8.230 nan 0.000 0.431 191 Y N 4.012 124.371 120.300 0.099 0.000 2.446 191 Y HA 0.612 5.163 4.550 0.001 0.000 0.345 191 Y C -0.168 175.734 175.900 0.003 0.000 0.984 191 Y CA -0.720 57.394 58.100 0.023 0.000 1.058 191 Y CB 1.739 40.184 38.460 -0.024 0.000 1.220 191 Y HN 0.496 nan 8.280 nan 0.000 0.455 192 R N 3.525 124.045 120.500 0.032 0.000 2.437 192 R HA 0.636 4.978 4.340 0.002 0.000 0.310 192 R C -1.656 174.538 176.300 -0.177 0.000 0.955 192 R CA -0.516 55.459 56.100 -0.208 0.000 0.851 192 R CB 0.819 30.894 30.300 -0.375 0.000 1.161 192 R HN 0.775 nan 8.270 nan 0.000 0.446 193 I N 2.767 123.199 120.570 -0.230 0.000 2.336 193 I HA 0.206 4.377 4.170 0.002 0.000 0.292 193 I C -0.192 175.744 176.117 -0.301 0.000 0.991 193 I CA -0.403 60.720 61.300 -0.295 0.000 1.227 193 I CB 2.065 39.834 38.000 -0.386 0.000 1.366 193 I HN 0.497 nan 8.210 nan 0.000 0.466 194 S N 6.331 121.890 115.700 -0.235 0.000 2.422 194 S HA 0.490 4.961 4.470 0.002 0.000 0.308 194 S C -0.534 173.941 174.600 -0.208 0.000 1.097 194 S CA -0.461 57.711 58.200 -0.046 0.000 1.099 194 S CB 0.219 63.494 63.200 0.124 0.000 0.976 194 S HN 0.234 nan 8.310 nan 0.000 0.471 195 F N 2.396 122.426 119.950 0.134 0.000 2.390 195 F HA 0.516 5.045 4.527 0.003 0.000 0.361 195 F C 1.049 176.881 175.800 0.053 0.000 1.124 195 F CA -0.183 57.866 58.000 0.081 0.000 1.149 195 F CB 1.259 40.291 39.000 0.053 0.000 1.160 195 F HN 0.468 nan 8.300 nan 0.000 0.501 196 T N 0.845 115.543 114.554 0.241 0.000 2.572 196 T HA 0.693 5.044 4.350 0.002 0.000 0.274 196 T C -0.694 174.145 174.700 0.232 0.000 0.949 196 T CA -0.280 61.908 62.100 0.147 0.000 1.126 196 T CB 1.352 70.254 68.868 0.057 0.000 1.478 196 T HN 0.566 nan 8.240 nan 0.000 0.492 197 T N -0.653 113.971 114.554 0.117 0.000 2.906 197 T HA 0.464 4.815 4.350 0.002 0.000 0.295 197 T C 0.305 175.085 174.700 0.133 0.000 1.061 197 T CA -0.583 61.629 62.100 0.186 0.000 1.000 197 T CB 1.295 70.131 68.868 -0.053 0.000 1.103 197 T HN 0.618 nan 8.240 nan 0.000 0.486 198 Y N 2.419 122.828 120.300 0.181 0.000 2.200 198 Y HA 0.212 4.763 4.550 0.002 0.000 0.290 198 Y C 1.120 176.958 175.900 -0.103 0.000 1.137 198 Y CA 1.178 59.339 58.100 0.102 0.000 1.163 198 Y CB 0.054 38.614 38.460 0.168 0.000 0.988 198 Y HN 0.678 nan 8.280 nan 0.000 0.518 199 K N 1.999 122.354 120.400 -0.074 0.000 2.234 199 K HA 0.229 4.550 4.320 0.002 0.000 0.282 199 K C -2.655 173.807 176.600 -0.230 0.000 1.039 199 K CA -2.275 53.897 56.287 -0.192 0.000 0.928 199 K CB 0.756 33.232 32.500 -0.040 0.000 1.039 199 K HN 0.002 nan 8.250 nan 0.000 0.470 200 P HA 0.172 nan 4.420 nan 0.000 0.274 200 P C -0.076 177.125 177.300 -0.164 0.000 1.237 200 P CA 0.078 63.047 63.100 -0.219 0.000 0.793 200 P CB 0.947 32.521 31.700 -0.211 0.000 0.977 201 G N 0.957 109.667 108.800 -0.151 0.000 2.584 201 G HA2 -0.158 3.803 3.960 0.002 0.000 0.229 201 G HA3 -0.158 3.803 3.960 0.002 0.000 0.229 201 G C -0.871 173.951 174.900 -0.129 0.000 1.320 201 G CA -0.663 44.363 45.100 -0.123 0.000 0.891 201 G HN 0.518 nan 8.290 nan 0.000 0.573 202 E N -0.352 119.785 120.200 -0.105 0.000 2.360 202 E HA 0.507 4.859 4.350 0.002 0.000 0.269 202 E C 0.057 176.581 176.600 -0.126 0.000 1.022 202 E CA -0.044 56.293 56.400 -0.106 0.000 0.887 202 E CB 1.664 31.320 29.700 -0.073 0.000 0.990 202 E HN 0.650 nan 8.360 nan 0.000 0.426 203 V N 2.789 122.603 119.914 -0.166 0.000 3.114 203 V HA 0.418 4.539 4.120 0.002 0.000 0.308 203 V C -0.710 175.271 176.094 -0.188 0.000 1.168 203 V CA -0.796 61.383 62.300 -0.202 0.000 1.015 203 V CB 2.803 34.407 31.823 -0.364 0.000 1.050 203 V HN 0.545 nan 8.190 nan 0.000 0.433 204 K N 1.497 121.836 120.400 -0.101 0.000 2.507 204 K HA 0.757 5.078 4.320 0.002 0.000 0.251 204 K C -0.600 176.058 176.600 0.095 0.000 0.943 204 K CA 0.183 56.426 56.287 -0.073 0.000 0.794 204 K CB 1.937 34.431 32.500 -0.010 0.000 1.188 204 K HN 1.215 nan 8.250 nan 0.000 0.428 205 G N 1.106 109.886 108.800 -0.032 0.000 2.350 205 G HA2 0.095 4.056 3.960 0.002 0.000 0.304 205 G HA3 0.095 4.056 3.960 0.002 0.000 0.304 205 G C -1.273 173.769 174.900 0.237 0.000 1.421 205 G CA -0.569 44.665 45.100 0.224 0.000 0.934 205 G HN 0.634 nan 8.290 nan 0.000 0.632 206 S N -0.954 114.998 115.700 0.419 0.000 2.632 206 S HA 0.916 5.387 4.470 0.002 0.000 0.271 206 S C -0.314 174.513 174.600 0.379 0.000 1.260 206 S CA 0.058 58.536 58.200 0.463 0.000 1.010 206 S CB 1.260 64.731 63.200 0.452 0.000 0.965 206 S HN 1.989 nan 8.310 nan 0.000 0.534 207 F N -1.263 118.780 119.950 0.156 0.000 2.654 207 F HA 0.759 5.287 4.527 0.002 0.000 0.308 207 F C -1.434 174.232 175.800 -0.223 0.000 1.108 207 F CA -1.375 56.596 58.000 -0.048 0.000 0.957 207 F CB 1.263 40.242 39.000 -0.035 0.000 1.309 207 F HN 0.583 nan 8.300 nan 0.000 0.446 208 V N 2.710 122.512 119.914 -0.186 0.000 2.444 208 V HA 0.894 5.015 4.120 0.002 0.000 0.294 208 V C -0.710 175.205 176.094 -0.299 0.000 1.022 208 V CA -0.241 61.716 62.300 -0.573 0.000 0.850 208 V CB 0.962 32.276 31.823 -0.848 0.000 0.992 208 V HN 1.385 nan 8.190 nan 0.000 0.426 209 A N 4.911 127.514 122.820 -0.362 0.000 2.312 209 A HA 0.902 5.223 4.320 0.002 0.000 0.328 209 A C -0.069 177.383 177.584 -0.219 0.000 1.158 209 A CA -0.433 51.380 52.037 -0.372 0.000 0.821 209 A CB 1.421 19.771 19.000 -1.084 0.000 1.170 209 A HN 0.945 nan 8.150 nan 0.000 0.490 210 S N 0.146 115.811 115.700 -0.059 0.000 2.557 210 S HA 0.598 5.070 4.470 0.002 0.000 0.291 210 S C -0.919 173.717 174.600 0.059 0.000 1.116 210 S CA -0.458 57.736 58.200 -0.010 0.000 0.992 210 S CB 1.647 64.835 63.200 -0.020 0.000 1.028 210 S HN 0.638 nan 8.310 nan 0.000 0.484 211 V N 2.200 122.130 119.914 0.026 0.000 2.487 211 V HA 0.828 4.949 4.120 0.002 0.000 0.298 211 V C 0.404 176.401 176.094 -0.161 0.000 1.028 211 V CA -0.513 61.769 62.300 -0.029 0.000 0.860 211 V CB 1.766 33.611 31.823 0.036 0.000 0.991 211 V HN 0.959 nan 8.190 nan 0.000 0.427 212 G N 4.273 112.817 108.800 -0.428 0.000 2.513 212 G HA2 0.765 4.726 3.960 0.002 0.000 0.317 212 G HA3 0.765 4.726 3.960 0.002 0.000 0.317 212 G C -1.410 172.939 174.900 -0.918 0.000 1.277 212 G CA -0.590 44.031 45.100 -0.798 0.000 0.955 212 G HN 0.581 nan 8.290 nan 0.000 0.484 213 L N 1.936 122.935 121.223 -0.373 0.000 2.356 213 L HA 0.348 4.690 4.340 0.002 0.000 0.277 213 L C -0.415 176.592 176.870 0.227 0.000 0.996 213 L CA -0.950 53.835 54.840 -0.092 0.000 0.822 213 L CB 2.410 44.442 42.059 -0.045 0.000 1.256 213 L HN 0.359 nan 8.230 nan 0.000 0.413 214 L N 4.544 125.960 121.223 0.322 0.000 2.384 214 L HA 0.387 4.728 4.340 0.002 0.000 0.258 214 L C -1.141 175.843 176.870 0.191 0.000 1.266 214 L CA 0.656 55.632 54.840 0.227 0.000 1.162 214 L CB -0.971 41.115 42.059 0.045 0.000 1.375 214 L HN 0.415 nan 8.230 nan 0.000 0.420 215 F N 3.324 123.277 119.950 0.006 0.000 2.672 215 F HA 0.456 4.984 4.527 0.002 0.000 0.311 215 F C -2.443 173.356 175.800 -0.001 0.000 1.113 215 F CA -1.644 56.346 58.000 -0.017 0.000 0.996 215 F CB 1.440 40.425 39.000 -0.024 0.000 1.286 215 F HN 0.122 nan 8.300 nan 0.000 0.441 216 P HA 0.163 nan 4.420 nan 0.000 0.261 216 P C -2.610 174.739 177.300 0.081 0.000 1.183 216 P CA -0.458 62.523 63.100 -0.198 0.000 0.761 216 P CB 0.090 31.566 31.700 -0.374 0.000 0.785 217 P HA 0.204 nan 4.420 nan 0.000 0.278 217 P C 0.545 177.906 177.300 0.103 0.000 1.258 217 P CA 0.022 63.197 63.100 0.124 0.000 0.811 217 P CB 0.603 32.356 31.700 0.089 0.000 1.063 218 G N 0.583 109.449 108.800 0.109 0.000 2.221 218 G HA2 -0.228 3.733 3.960 0.002 0.000 0.265 218 G HA3 -0.228 3.733 3.960 0.002 0.000 0.265 218 G C -0.210 174.742 174.900 0.088 0.000 1.041 218 G CA -0.168 44.985 45.100 0.088 0.000 0.807 218 G HN 0.474 nan 8.290 nan 0.000 0.502 219 I N 1.033 121.674 120.570 0.118 0.000 2.388 219 I HA 0.257 4.429 4.170 0.002 0.000 0.281 219 I C -2.166 174.022 176.117 0.117 0.000 1.046 219 I CA -2.434 58.934 61.300 0.113 0.000 1.187 219 I CB 1.694 39.776 38.000 0.136 0.000 1.351 219 I HN -0.171 nan 8.210 nan 0.000 0.472 220 P HA 0.015 nan 4.420 nan 0.000 0.260 220 P C 1.021 178.380 177.300 0.097 0.000 1.185 220 P CA 0.858 64.011 63.100 0.089 0.000 0.763 220 P CB 0.538 32.278 31.700 0.067 0.000 0.776 221 G N 1.694 110.565 108.800 0.117 0.000 2.176 221 G HA2 -0.274 3.687 3.960 0.002 0.000 0.253 221 G HA3 -0.274 3.687 3.960 0.002 0.000 0.253 221 G C 0.645 175.618 174.900 0.122 0.000 0.979 221 G CA 0.266 45.445 45.100 0.131 0.000 0.641 221 G HN 0.435 nan 8.290 nan 0.000 0.530 222 V N 0.040 120.021 119.914 0.112 0.000 3.137 222 V HA 0.279 4.401 4.120 0.002 0.000 0.236 222 V C 1.582 177.691 176.094 0.026 0.000 1.260 222 V CA 1.321 63.678 62.300 0.095 0.000 1.244 222 V CB 0.619 32.553 31.823 0.185 0.000 1.016 222 V HN 0.330 nan 8.190 nan 0.000 0.477 223 S N 1.926 117.708 115.700 0.136 0.000 2.592 223 S HA 0.406 4.877 4.470 0.002 0.000 0.271 223 S C -2.404 172.198 174.600 0.004 0.000 1.326 223 S CA -0.611 57.667 58.200 0.130 0.000 1.024 223 S CB 0.950 64.291 63.200 0.234 0.000 0.921 223 S HN 0.223 nan 8.310 nan 0.000 0.527 224 P HA 0.309 nan 4.420 nan 0.000 0.272 224 P C -1.008 176.344 177.300 0.088 0.000 1.223 224 P CA -0.206 62.866 63.100 -0.046 0.000 0.784 224 P CB 0.390 32.037 31.700 -0.087 0.000 0.923 225 L N 2.466 123.788 121.223 0.165 0.000 2.354 225 L HA 0.590 4.931 4.340 0.002 0.000 0.269 225 L C -0.084 176.909 176.870 0.203 0.000 1.005 225 L CA -0.737 54.221 54.840 0.197 0.000 0.819 225 L CB 1.580 43.784 42.059 0.242 0.000 1.311 225 L HN 0.218 nan 8.230 nan 0.000 0.423 226 I N 1.691 122.370 120.570 0.182 0.000 2.545 226 I HA 0.530 4.701 4.170 0.002 0.000 0.292 226 I C -0.927 175.328 176.117 0.229 0.000 1.040 226 I CA -0.612 60.798 61.300 0.183 0.000 1.068 226 I CB 2.084 40.150 38.000 0.110 0.000 1.251 226 I HN 0.549 nan 8.210 nan 0.000 0.424 227 H N 2.782 121.942 119.070 0.149 0.000 3.094 227 H HA 0.147 4.704 4.556 0.002 0.000 0.346 227 H C -0.008 175.438 175.328 0.196 0.000 1.238 227 H CA -0.150 55.978 56.048 0.133 0.000 1.209 227 H CB 2.446 32.272 29.762 0.107 0.000 1.911 227 H HN 0.659 nan 8.280 nan 0.000 0.540 228 S N 2.067 117.868 115.700 0.168 0.000 2.461 228 S HA -0.043 4.428 4.470 0.002 0.000 0.228 228 S C 0.694 175.589 174.600 0.491 0.000 1.005 228 S CA 0.170 58.526 58.200 0.259 0.000 0.942 228 S CB 0.190 63.395 63.200 0.009 0.000 0.776 228 S HN 0.547 nan 8.310 nan 0.000 0.514 229 N N 1.984 121.050 118.700 0.609 0.000 2.444 229 N HA 0.284 5.025 4.740 0.002 0.000 0.262 229 N C -2.486 173.019 175.510 -0.009 0.000 0.974 229 N CA -1.933 51.276 53.050 0.266 0.000 0.933 229 N CB 1.959 40.560 38.487 0.190 0.000 1.137 229 N HN -0.055 nan 8.380 nan 0.000 0.498 230 P HA -0.057 nan 4.420 nan 0.000 0.217 230 P C 0.541 177.675 177.300 -0.278 0.000 1.150 230 P CA 1.192 64.011 63.100 -0.467 0.000 0.832 230 P CB 0.522 31.804 31.700 -0.696 0.000 0.787 231 E N -0.374 119.702 120.200 -0.207 0.000 2.077 231 E HA -0.206 4.146 4.350 0.002 0.000 0.193 231 E C 2.040 178.522 176.600 -0.196 0.000 0.989 231 E CA 1.149 57.446 56.400 -0.171 0.000 0.800 231 E CB -0.736 28.894 29.700 -0.117 0.000 0.746 231 E HN 0.230 nan 8.360 nan 0.000 0.452 232 E N 0.383 120.428 120.200 -0.260 0.000 2.051 232 E HA -0.166 4.185 4.350 0.002 0.000 0.192 232 E C 1.852 178.245 176.600 -0.344 0.000 0.991 232 E CA 0.678 56.852 56.400 -0.376 0.000 0.799 232 E CB -0.325 28.926 29.700 -0.748 0.000 0.748 232 E HN 0.208 nan 8.360 nan 0.000 0.449 233 L N 1.003 122.043 121.223 -0.306 0.000 2.042 233 L HA -0.207 4.134 4.340 0.002 0.000 0.210 233 L C 2.456 179.231 176.870 -0.159 0.000 1.076 233 L CA 2.400 57.162 54.840 -0.131 0.000 0.749 233 L CB -0.855 41.197 42.059 -0.011 0.000 0.893 233 L HN 0.353 nan 8.230 nan 0.000 0.432 234 Q N -0.437 119.240 119.800 -0.205 0.000 2.050 234 Q HA -0.288 4.053 4.340 0.002 0.000 0.202 234 Q C 2.382 178.263 176.000 -0.198 0.000 0.980 234 Q CA 2.117 57.778 55.803 -0.237 0.000 0.840 234 Q CB -0.265 28.341 28.738 -0.221 0.000 0.898 234 Q HN 0.569 nan 8.270 nan 0.000 0.424 235 K N -0.053 120.251 120.400 -0.160 0.000 2.020 235 K HA -0.270 4.051 4.320 0.002 0.000 0.212 235 K C 2.114 178.653 176.600 -0.102 0.000 1.050 235 K CA 2.166 58.380 56.287 -0.122 0.000 0.929 235 K CB -0.076 32.359 32.500 -0.108 0.000 0.714 235 K HN 0.377 nan 8.250 nan 0.000 0.443 236 Q N -0.473 119.269 119.800 -0.095 0.000 2.079 236 Q HA -0.099 4.242 4.340 0.002 0.000 0.200 236 Q C 2.163 178.132 176.000 -0.053 0.000 0.974 236 Q CA 1.334 57.109 55.803 -0.047 0.000 0.840 236 Q CB -0.126 28.608 28.738 -0.006 0.000 0.898 236 Q HN 0.444 nan 8.270 nan 0.000 0.430 237 A N 0.861 123.610 122.820 -0.118 0.000 1.933 237 A HA -0.161 4.160 4.320 0.002 0.000 0.218 237 A C 2.023 179.498 177.584 -0.182 0.000 1.175 237 A CA 1.058 52.980 52.037 -0.193 0.000 0.628 237 A CB -0.541 18.134 19.000 -0.542 0.000 0.814 237 A HN 0.286 nan 8.150 nan 0.000 0.444 238 I N -0.455 120.006 120.570 -0.181 0.000 2.163 238 I HA -0.246 3.926 4.170 0.002 0.000 0.240 238 I C 3.005 179.080 176.117 -0.069 0.000 1.081 238 I CA 1.007 62.227 61.300 -0.134 0.000 1.353 238 I CB -0.353 37.569 38.000 -0.130 0.000 1.054 238 I HN 0.350 nan 8.210 nan 0.000 0.407 239 A N 0.770 123.558 122.820 -0.053 0.000 1.908 239 A HA -0.225 4.096 4.320 0.002 0.000 0.218 239 A C 2.520 180.103 177.584 -0.002 0.000 1.181 239 A CA 2.030 54.053 52.037 -0.024 0.000 0.627 239 A CB -0.904 18.085 19.000 -0.018 0.000 0.818 239 A HN 0.455 nan 8.150 nan 0.000 0.445 240 A N -0.527 122.298 122.820 0.008 0.000 1.902 240 A HA -0.181 4.140 4.320 0.002 0.000 0.217 240 A C 1.969 179.581 177.584 0.047 0.000 1.181 240 A CA 1.647 53.708 52.037 0.041 0.000 0.623 240 A CB -0.474 18.569 19.000 0.071 0.000 0.818 240 A HN 0.624 nan 8.150 nan 0.000 0.443 241 E N -1.049 119.173 120.200 0.037 0.000 2.208 241 E HA -0.151 4.200 4.350 0.002 0.000 0.193 241 E C 1.960 178.576 176.600 0.026 0.000 0.988 241 E CA 0.920 57.347 56.400 0.045 0.000 0.828 241 E CB -0.016 29.710 29.700 0.043 0.000 0.763 241 E HN 0.656 nan 8.360 nan 0.000 0.478 242 E N 0.630 120.836 120.200 0.009 0.000 2.077 242 E HA -0.148 4.204 4.350 0.002 0.000 0.193 242 E C 2.020 178.629 176.600 0.014 0.000 0.989 242 E CA 1.138 57.542 56.400 0.005 0.000 0.800 242 E CB -0.160 29.537 29.700 -0.005 0.000 0.746 242 E HN 0.038 nan 8.360 nan 0.000 0.452 243 S N -0.627 115.085 115.700 0.020 0.000 2.382 243 S HA -0.144 4.327 4.470 0.002 0.000 0.228 243 S C 1.899 176.517 174.600 0.031 0.000 1.027 243 S CA 1.175 59.390 58.200 0.025 0.000 0.991 243 S CB -0.313 62.905 63.200 0.030 0.000 0.823 243 S HN 0.311 nan 8.310 nan 0.000 0.469 244 L N 1.388 122.634 121.223 0.038 0.000 2.056 244 L HA 0.110 4.451 4.340 0.002 0.000 0.207 244 L C 2.240 179.131 176.870 0.035 0.000 1.078 244 L CA 1.839 56.705 54.840 0.044 0.000 0.749 244 L CB -0.730 41.364 42.059 0.057 0.000 0.901 244 L HN 0.192 nan 8.230 nan 0.000 0.433 245 K N -0.266 120.152 120.400 0.030 0.000 1.987 245 K HA -0.274 4.047 4.320 0.002 0.000 0.216 245 K C 2.251 178.864 176.600 0.020 0.000 1.051 245 K CA 2.217 58.519 56.287 0.024 0.000 0.942 245 K CB -0.296 32.215 32.500 0.017 0.000 0.722 245 K HN 0.221 nan 8.250 nan 0.000 0.444 246 K N 0.238 120.649 120.400 0.018 0.000 2.044 246 K HA -0.212 4.109 4.320 0.002 0.000 0.210 246 K C 2.052 178.662 176.600 0.017 0.000 1.049 246 K CA 1.613 57.909 56.287 0.015 0.000 0.927 246 K CB -0.193 32.316 32.500 0.014 0.000 0.713 246 K HN 0.224 nan 8.250 nan 0.000 0.443 247 A N 0.513 123.346 122.820 0.021 0.000 1.972 247 A HA -0.077 4.244 4.320 0.002 0.000 0.219 247 A C 2.082 179.679 177.584 0.022 0.000 1.169 247 A CA 1.798 53.849 52.037 0.022 0.000 0.635 247 A CB -0.492 18.524 19.000 0.027 0.000 0.810 247 A HN 0.461 nan 8.150 nan 0.000 0.446 248 A N -0.682 122.152 122.820 0.023 0.000 2.251 248 A HA 0.379 4.700 4.320 0.002 0.000 0.209 248 A C 1.619 179.214 177.584 0.018 0.000 1.187 248 A CA 1.258 53.308 52.037 0.022 0.000 0.823 248 A CB -0.363 18.652 19.000 0.025 0.000 0.846 248 A HN 0.792 nan 8.150 nan 0.000 0.486 249 S N -2.085 113.624 115.700 0.016 0.000 4.286 249 S HA 0.756 5.227 4.470 0.002 0.000 0.205 249 S C 0.111 174.718 174.600 0.012 0.000 1.133 249 S CA 0.725 58.933 58.200 0.013 0.000 1.710 249 S CB 0.411 63.618 63.200 0.012 0.000 1.150 249 S HN 1.190 nan 8.310 nan 0.000 0.773 250 D N 0.000 120.406 120.400 0.010 0.000 6.856 250 D HA 0.000 4.641 4.640 0.002 0.000 0.175 250 D CA 0.000 nan 54.000 nan 0.000 0.868 250 D CB 0.000 nan 40.800 nan 0.000 0.688 250 D HN 0.000 nan 8.370 nan 0.000 0.683