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 1fjo_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGDGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSEM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.094 176.117 -0.039 0.000 1.063 1 I CA 0.000 61.233 61.300 -0.112 0.000 1.566 1 I CB 0.000 37.756 38.000 -0.406 0.000 1.214 2 T N 3.078 117.605 114.554 -0.044 0.000 2.744 2 T HA 0.742 5.092 4.350 -0.000 0.000 0.291 2 T C 0.096 174.785 174.700 -0.019 0.000 0.957 2 T CA -0.210 61.882 62.100 -0.013 0.000 1.002 2 T CB 1.261 70.124 68.868 -0.007 0.000 0.919 2 T HN 0.902 nan 8.240 nan 0.000 0.468 3 G N 1.882 110.687 108.800 0.007 0.000 2.570 3 G HA2 0.537 4.497 3.960 -0.000 0.000 0.310 3 G HA3 0.537 4.497 3.960 -0.000 0.000 0.310 3 G C -1.177 173.761 174.900 0.062 0.000 1.266 3 G CA -0.646 44.465 45.100 0.019 0.000 0.825 3 G HN 0.518 nan 8.290 nan 0.000 0.483 4 T N 1.346 115.968 114.554 0.113 0.000 2.795 4 T HA 0.583 4.933 4.350 -0.000 0.000 0.282 4 T C 0.309 175.100 174.700 0.153 0.000 0.980 4 T CA -0.078 62.103 62.100 0.135 0.000 1.012 4 T CB 1.250 70.230 68.868 0.188 0.000 0.936 4 T HN 0.479 nan 8.240 nan 0.000 0.457 5 S N 2.509 118.274 115.700 0.110 0.000 2.549 5 S HA 0.514 4.984 4.470 -0.000 0.000 0.279 5 S C 0.497 175.171 174.600 0.124 0.000 1.321 5 S CA -0.392 57.870 58.200 0.104 0.000 1.054 5 S CB 0.908 64.142 63.200 0.058 0.000 0.899 5 S HN 0.811 nan 8.310 nan 0.000 0.497 6 T N 1.346 115.987 114.554 0.145 0.000 2.665 6 T HA 0.546 4.896 4.350 -0.000 0.000 0.303 6 T C -1.815 172.956 174.700 0.119 0.000 1.334 6 T CA -0.496 61.690 62.100 0.142 0.000 1.011 6 T CB 0.932 69.927 68.868 0.213 0.000 1.573 6 T HN 0.301 nan 8.240 nan 0.000 0.492 7 V N 1.551 121.519 119.914 0.091 0.000 2.531 7 V HA 0.799 4.918 4.120 -0.000 0.000 0.301 7 V C 0.750 176.872 176.094 0.047 0.000 1.034 7 V CA -0.248 62.091 62.300 0.064 0.000 0.865 7 V CB 1.263 33.113 31.823 0.045 0.000 0.995 7 V HN 1.093 nan 8.190 nan 0.000 0.424 8 G N 2.164 110.998 108.800 0.056 0.000 2.667 8 G HA2 0.734 4.694 3.960 -0.000 0.000 0.310 8 G HA3 0.734 4.694 3.960 -0.000 0.000 0.310 8 G C -1.406 173.517 174.900 0.038 0.000 1.259 8 G CA -0.747 44.392 45.100 0.065 0.000 1.019 8 G HN 0.708 nan 8.290 nan 0.000 0.496 9 V N -0.815 119.121 119.914 0.037 0.000 2.876 9 V HA 0.971 5.091 4.120 -0.000 0.000 0.312 9 V C 0.215 176.124 176.094 -0.309 0.000 1.085 9 V CA 0.582 62.840 62.300 -0.069 0.000 0.945 9 V CB 1.759 33.599 31.823 0.029 0.000 1.017 9 V HN 1.561 nan 8.190 nan 0.000 0.428 10 G N 4.566 113.078 108.800 -0.481 0.000 2.634 10 G HA2 0.613 4.573 3.960 -0.000 0.000 0.309 10 G HA3 0.613 4.573 3.960 -0.000 0.000 0.309 10 G C -1.745 172.835 174.900 -0.534 0.000 1.299 10 G CA -0.910 43.692 45.100 -0.830 0.000 0.798 10 G HN 0.790 nan 8.290 nan 0.000 0.490 11 R N -0.690 119.595 120.500 -0.358 0.000 2.621 11 R HA 0.607 4.947 4.340 -0.000 0.000 0.292 11 R C 0.441 176.657 176.300 -0.141 0.000 0.969 11 R CA -0.236 55.797 56.100 -0.112 0.000 0.887 11 R CB 1.803 32.171 30.300 0.113 0.000 1.180 11 R HN 0.832 nan 8.270 nan 0.000 0.450 12 G N 0.667 109.378 108.800 -0.150 0.000 2.563 12 G HA2 0.164 4.124 3.960 -0.000 0.000 0.283 12 G HA3 0.164 4.124 3.960 -0.000 0.000 0.283 12 G C 0.863 175.722 174.900 -0.069 0.000 1.309 12 G CA -0.601 44.404 45.100 -0.158 0.000 1.022 12 G HN 0.403 nan 8.290 nan 0.000 0.501 13 V N -0.073 119.809 119.914 -0.054 0.000 2.392 13 V HA -0.136 3.984 4.120 -0.000 0.000 0.249 13 V C 2.555 178.662 176.094 0.022 0.000 1.059 13 V CA 1.438 63.736 62.300 -0.003 0.000 1.051 13 V CB -0.530 31.299 31.823 0.009 0.000 0.658 13 V HN 0.461 nan 8.190 nan 0.000 0.455 14 L N -0.130 121.105 121.223 0.020 0.000 2.591 14 L HA 0.291 4.630 4.340 -0.000 0.000 0.228 14 L C 1.710 178.592 176.870 0.020 0.000 1.133 14 L CA 0.834 55.690 54.840 0.026 0.000 0.880 14 L CB -0.310 41.769 42.059 0.033 0.000 1.033 14 L HN 0.560 nan 8.230 nan 0.000 0.450 15 G N 0.307 109.117 108.800 0.015 0.000 2.175 15 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.244 15 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.244 15 G C -0.022 174.889 174.900 0.019 0.000 0.982 15 G CA 0.177 45.294 45.100 0.028 0.000 0.641 15 G HN 0.506 nan 8.290 nan 0.000 0.527 16 D N 0.377 120.770 120.400 -0.011 0.000 2.302 16 D HA 0.417 5.057 4.640 -0.000 0.000 0.248 16 D C 0.185 176.452 176.300 -0.056 0.000 1.094 16 D CA -0.324 53.658 54.000 -0.030 0.000 0.897 16 D CB 1.169 41.941 40.800 -0.047 0.000 1.200 16 D HN 0.421 nan 8.370 nan 0.000 0.429 17 Q N 1.008 120.790 119.800 -0.031 0.000 2.267 17 Q HA 0.256 4.596 4.340 -0.000 0.000 0.255 17 Q C -0.536 175.389 176.000 -0.124 0.000 0.923 17 Q CA -0.631 55.160 55.803 -0.020 0.000 0.925 17 Q CB 0.763 29.553 28.738 0.086 0.000 1.195 17 Q HN 0.553 nan 8.270 nan 0.000 0.417 18 K N 2.306 122.584 120.400 -0.204 0.000 2.509 18 K HA 0.459 4.779 4.320 -0.000 0.000 0.266 18 K C -1.168 175.319 176.600 -0.189 0.000 0.987 18 K CA -1.011 55.103 56.287 -0.287 0.000 0.868 18 K CB 1.114 33.214 32.500 -0.667 0.000 1.421 18 K HN 0.422 nan 8.250 nan 0.000 0.444 19 N N 1.305 119.951 118.700 -0.090 0.000 2.473 19 N HA 0.506 5.246 4.740 -0.000 0.000 0.291 19 N C -0.331 175.207 175.510 0.046 0.000 1.083 19 N CA -0.438 52.605 53.050 -0.012 0.000 0.951 19 N CB 1.093 39.602 38.487 0.036 0.000 1.164 19 N HN 0.574 nan 8.380 nan 0.000 0.480 20 I N -1.472 119.105 120.570 0.012 0.000 2.828 20 I HA 0.486 4.655 4.170 -0.000 0.000 0.302 20 I C -0.575 175.572 176.117 0.049 0.000 1.101 20 I CA -1.160 60.173 61.300 0.055 0.000 1.031 20 I CB 1.952 39.918 38.000 -0.057 0.000 1.231 20 I HN 0.137 nan 8.210 nan 0.000 0.427 21 N N 2.317 121.065 118.700 0.080 0.000 2.458 21 N HA 0.518 5.257 4.740 -0.000 0.000 0.270 21 N C -0.441 175.147 175.510 0.129 0.000 1.102 21 N CA -0.128 52.968 53.050 0.076 0.000 0.967 21 N CB 1.282 39.779 38.487 0.017 0.000 1.078 21 N HN 0.841 nan 8.380 nan 0.000 0.471 22 T N -1.568 113.056 114.554 0.116 0.000 2.831 22 T HA 0.613 4.963 4.350 -0.000 0.000 0.287 22 T C -0.454 174.368 174.700 0.204 0.000 1.070 22 T CA -0.796 61.395 62.100 0.151 0.000 1.010 22 T CB 1.677 70.682 68.868 0.228 0.000 1.264 22 T HN 0.177 nan 8.240 nan 0.000 0.532 23 T N 1.224 115.939 114.554 0.269 0.000 2.861 23 T HA 0.520 4.870 4.350 -0.000 0.000 0.287 23 T C -1.926 172.986 174.700 0.352 0.000 1.003 23 T CA -0.486 61.769 62.100 0.260 0.000 0.977 23 T CB 1.111 70.077 68.868 0.163 0.000 0.996 23 T HN 0.646 nan 8.240 nan 0.000 0.448 24 Y N 1.919 122.292 120.300 0.123 0.000 2.341 24 Y HA 0.613 5.163 4.550 -0.000 0.000 0.337 24 Y C 0.049 175.946 175.900 -0.006 0.000 1.014 24 Y CA -0.661 57.392 58.100 -0.078 0.000 1.111 24 Y CB 1.456 39.776 38.460 -0.234 0.000 1.194 24 Y HN 0.576 nan 8.280 nan 0.000 0.462 25 S N 4.619 119.889 115.700 -0.717 0.000 2.777 25 S HA 0.360 4.830 4.470 -0.000 0.000 0.140 25 S C -0.090 174.234 174.600 -0.460 0.000 1.233 25 S CA 0.377 58.256 58.200 -0.534 0.000 1.157 25 S CB -0.567 62.558 63.200 -0.125 0.000 1.600 25 S HN 1.068 nan 8.310 nan 0.000 0.432 26 T N 1.122 115.144 114.554 -0.887 0.000 13.396 26 T HA -0.219 4.131 4.350 -0.000 0.000 0.416 26 T C -0.152 174.249 174.700 -0.499 0.000 1.466 26 T CA 1.488 63.299 62.100 -0.482 0.000 2.394 26 T CB -1.397 67.351 68.868 -0.201 0.000 2.763 26 T HN 0.610 nan 8.240 nan 0.000 0.539 27 Y N -0.084 120.014 120.300 -0.336 0.000 2.568 27 Y HA 0.636 5.186 4.550 -0.000 0.000 0.327 27 Y C -0.096 175.551 175.900 -0.423 0.000 1.163 27 Y CA -0.966 56.925 58.100 -0.348 0.000 1.219 27 Y CB 0.781 38.908 38.460 -0.555 0.000 1.308 27 Y HN 0.263 nan 8.280 nan 0.000 0.503 28 Y N 0.590 120.934 120.300 0.072 0.000 2.320 28 Y HA 0.364 4.914 4.550 -0.000 0.000 0.334 28 Y C -0.970 174.942 175.900 0.020 0.000 1.055 28 Y CA -0.692 57.511 58.100 0.172 0.000 1.143 28 Y CB 0.487 39.101 38.460 0.258 0.000 1.193 28 Y HN 0.385 nan 8.280 nan 0.000 0.477 29 Y N 1.983 122.487 120.300 0.340 0.000 2.487 29 Y HA 0.439 4.989 4.550 -0.001 0.000 0.337 29 Y C -0.242 175.717 175.900 0.099 0.000 1.076 29 Y CA -1.194 57.040 58.100 0.224 0.000 1.115 29 Y CB 1.279 39.808 38.460 0.115 0.000 1.235 29 Y HN 0.377 nan 8.280 nan 0.000 0.468 30 L N 3.270 124.575 121.223 0.136 0.000 2.395 30 L HA 0.253 4.593 4.340 -0.000 0.000 0.268 30 L C -0.423 176.322 176.870 -0.208 0.000 1.223 30 L CA 0.220 54.831 54.840 -0.381 0.000 1.093 30 L CB -0.206 41.433 42.059 -0.699 0.000 1.349 30 L HN 0.547 nan 8.230 nan 0.000 0.427 31 Q N 2.140 121.898 119.800 -0.070 0.000 2.295 31 Q HA 0.188 4.527 4.340 -0.000 0.000 0.259 31 Q C -1.539 174.405 176.000 -0.094 0.000 0.966 31 Q CA -0.675 55.031 55.803 -0.161 0.000 0.763 31 Q CB 2.200 30.839 28.738 -0.165 0.000 1.283 31 Q HN 0.312 nan 8.270 nan 0.000 0.445 32 D N 3.148 123.456 120.400 -0.153 0.000 2.427 32 D HA 0.211 4.851 4.640 -0.000 0.000 0.226 32 D C -0.287 175.870 176.300 -0.238 0.000 1.076 32 D CA -0.232 53.683 54.000 -0.141 0.000 0.849 32 D CB 0.853 41.510 40.800 -0.239 0.000 1.052 32 D HN 0.670 nan 8.370 nan 0.000 0.515 33 N N 1.146 119.754 118.700 -0.153 0.000 2.398 33 N HA -0.050 4.690 4.740 -0.000 0.000 0.188 33 N C 1.300 176.745 175.510 -0.108 0.000 1.122 33 N CA 0.514 53.490 53.050 -0.123 0.000 0.866 33 N CB 0.472 38.926 38.487 -0.055 0.000 0.970 33 N HN 0.453 nan 8.380 nan 0.000 0.462 34 T N -2.306 112.171 114.554 -0.128 0.000 3.100 34 T HA 0.180 4.530 4.350 -0.000 0.000 0.253 34 T C 0.655 175.251 174.700 -0.172 0.000 1.118 34 T CA 0.013 62.047 62.100 -0.110 0.000 1.058 34 T CB 0.188 69.006 68.868 -0.083 0.000 0.953 34 T HN -0.030 nan 8.240 nan 0.000 0.515 35 R N 0.941 121.260 120.500 -0.301 0.000 2.388 35 R HA 0.561 4.901 4.340 -0.000 0.000 0.314 35 R C 1.063 177.056 176.300 -0.511 0.000 0.959 35 R CA -0.106 55.641 56.100 -0.588 0.000 0.851 35 R CB 1.392 31.063 30.300 -1.048 0.000 1.168 35 R HN 0.356 nan 8.270 nan 0.000 0.472 36 G N 2.686 111.344 108.800 -0.236 0.000 2.596 36 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.295 36 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.295 36 G C 0.106 174.985 174.900 -0.035 0.000 1.240 36 G CA 0.385 45.465 45.100 -0.034 0.000 0.985 36 G HN 0.640 nan 8.290 nan 0.000 0.555 37 D N 2.873 123.280 120.400 0.012 0.000 2.324 37 D HA 0.441 5.081 4.640 -0.000 0.000 0.235 37 D C 1.248 177.638 176.300 0.149 0.000 1.095 37 D CA 1.905 55.949 54.000 0.073 0.000 0.871 37 D CB -0.260 40.593 40.800 0.089 0.000 0.906 37 D HN 1.688 nan 8.370 nan 0.000 0.522 38 G N 0.292 109.096 108.800 0.005 0.000 2.539 38 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.686 38 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.686 38 G C -1.015 173.802 174.900 -0.137 0.000 1.258 38 G CA -0.998 44.008 45.100 -0.156 0.000 0.846 38 G HN 0.112 nan 8.290 nan 0.000 0.647 39 I N 0.588 120.930 120.570 -0.380 0.000 2.418 39 I HA 0.560 4.730 4.170 -0.000 0.000 0.287 39 I C -0.726 175.255 176.117 -0.226 0.000 1.008 39 I CA -0.632 60.574 61.300 -0.155 0.000 1.104 39 I CB 1.519 39.364 38.000 -0.258 0.000 1.264 39 I HN 0.325 nan 8.210 nan 0.000 0.438 40 F N 3.274 123.329 119.950 0.175 0.000 2.507 40 F HA 0.496 5.023 4.527 -0.000 0.000 0.325 40 F C 0.238 176.132 175.800 0.157 0.000 1.116 40 F CA -0.630 57.447 58.000 0.130 0.000 0.930 40 F CB 2.228 41.305 39.000 0.127 0.000 1.146 40 F HN 0.204 nan 8.300 nan 0.000 0.447 41 T N 2.891 117.538 114.554 0.155 0.000 2.812 41 T HA 0.535 4.885 4.350 -0.000 0.000 0.282 41 T C -1.189 173.574 174.700 0.106 0.000 0.990 41 T CA -0.632 61.579 62.100 0.184 0.000 0.960 41 T CB 0.606 69.529 68.868 0.092 0.000 0.948 41 T HN 0.251 nan 8.240 nan 0.000 0.438 42 Y N 0.901 121.385 120.300 0.306 0.000 2.549 42 Y HA 0.521 5.071 4.550 -0.001 0.000 0.339 42 Y C 0.236 176.372 175.900 0.393 0.000 1.053 42 Y CA -1.318 56.975 58.100 0.321 0.000 1.105 42 Y CB 1.172 39.754 38.460 0.202 0.000 1.258 42 Y HN 0.462 nan 8.280 nan 0.000 0.478 43 D N 0.699 121.388 120.400 0.481 0.000 2.329 43 D HA 0.426 5.066 4.640 -0.000 0.000 0.232 43 D C 0.058 176.503 176.300 0.242 0.000 1.088 43 D CA -0.200 54.012 54.000 0.353 0.000 0.835 43 D CB 1.618 42.386 40.800 -0.054 0.000 1.078 43 D HN 0.668 nan 8.370 nan 0.000 0.495 44 A N 3.919 126.889 122.820 0.250 0.000 2.275 44 A HA 0.098 4.418 4.320 -0.000 0.000 0.212 44 A C 0.877 178.528 177.584 0.111 0.000 1.201 44 A CA -0.019 52.128 52.037 0.183 0.000 0.843 44 A CB -0.343 18.802 19.000 0.242 0.000 0.873 44 A HN 0.743 nan 8.150 nan 0.000 0.492 45 K N -1.935 118.500 120.400 0.057 0.000 3.071 45 K HA -0.280 4.039 4.320 -0.000 0.000 0.265 45 K C -0.528 176.022 176.600 -0.083 0.000 1.060 45 K CA 0.685 56.906 56.287 -0.111 0.000 0.767 45 K CB -2.143 30.332 32.500 -0.042 0.000 1.241 45 K HN 0.622 nan 8.250 nan 0.000 0.486 46 Y N -3.392 116.997 120.300 0.149 0.000 4.798 46 Y HA -0.360 4.190 4.550 -0.001 0.000 0.237 46 Y C 0.697 176.585 175.900 -0.020 0.000 1.017 46 Y CA 1.289 59.432 58.100 0.072 0.000 2.010 46 Y CB -1.991 36.507 38.460 0.062 0.000 1.582 46 Y HN 0.341 nan 8.280 nan 0.000 0.621 47 R N -0.298 120.249 120.500 0.077 0.000 2.705 47 R HA 0.637 4.977 4.340 -0.000 0.000 0.246 47 R C 1.286 177.500 176.300 -0.144 0.000 1.142 47 R CA 0.176 56.264 56.100 -0.019 0.000 1.114 47 R CB 0.686 30.996 30.300 0.017 0.000 1.256 47 R HN 0.206 nan 8.270 nan 0.000 0.536 48 T N -3.378 111.082 114.554 -0.156 0.000 3.092 48 T HA 0.022 4.372 4.350 -0.000 0.000 0.258 48 T C 0.620 175.366 174.700 0.075 0.000 1.031 48 T CA -0.425 61.571 62.100 -0.175 0.000 0.925 48 T CB -0.129 68.607 68.868 -0.219 0.000 1.036 48 T HN 0.663 nan 8.240 nan 0.000 0.544 49 T N 1.664 116.243 114.554 0.041 0.000 2.884 49 T HA 0.655 5.004 4.350 -0.000 0.000 0.298 49 T C -0.225 174.508 174.700 0.055 0.000 0.998 49 T CA -0.735 61.391 62.100 0.042 0.000 1.124 49 T CB 0.876 69.754 68.868 0.016 0.000 0.931 49 T HN 0.283 nan 8.240 nan 0.000 0.531 50 L N 4.007 125.240 121.223 0.017 0.000 2.341 50 L HA 0.462 4.802 4.340 -0.000 0.000 0.267 50 L C -1.126 175.677 176.870 -0.112 0.000 1.009 50 L CA -2.234 52.581 54.840 -0.041 0.000 0.819 50 L CB 2.350 44.364 42.059 -0.075 0.000 1.323 50 L HN 0.538 nan 8.230 nan 0.000 0.425 51 P HA 0.200 nan 4.420 nan 0.000 0.245 51 P C 0.531 177.760 177.300 -0.117 0.000 1.203 51 P CA 0.567 63.485 63.100 -0.303 0.000 0.792 51 P CB 0.831 32.014 31.700 -0.860 0.000 0.997 52 G N 0.028 108.813 108.800 -0.024 0.000 2.482 52 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.214 52 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.214 52 G C -0.823 174.201 174.900 0.206 0.000 1.271 52 G CA -0.327 44.833 45.100 0.099 0.000 0.944 52 G HN 0.251 nan 8.290 nan 0.000 0.568 53 S N -0.205 115.641 115.700 0.244 0.000 2.509 53 S HA 0.610 5.080 4.470 -0.000 0.000 0.297 53 S C 0.116 174.891 174.600 0.293 0.000 1.118 53 S CA -0.445 57.899 58.200 0.239 0.000 1.074 53 S CB 1.730 64.969 63.200 0.064 0.000 1.038 53 S HN 1.165 nan 8.310 nan 0.000 0.498 54 L N 3.960 125.297 121.223 0.190 0.000 2.499 54 L HA 0.140 4.479 4.340 -0.000 0.000 0.273 54 L C -0.117 176.842 176.870 0.148 0.000 1.195 54 L CA 0.050 54.827 54.840 -0.105 0.000 0.882 54 L CB 0.077 42.088 42.059 -0.081 0.000 1.133 54 L HN 0.752 nan 8.230 nan 0.000 0.483 55 W N 6.993 128.288 121.300 -0.007 0.000 2.469 55 W HA 0.433 5.093 4.660 0.000 0.000 0.321 55 W C -0.630 175.931 176.519 0.070 0.000 1.415 55 W CA -0.352 57.026 57.345 0.054 0.000 1.308 55 W CB 0.631 30.098 29.460 0.011 0.000 1.368 55 W HN 0.735 nan 8.180 nan 0.000 0.546 56 A N 5.162 127.912 122.820 -0.117 0.000 2.342 56 A HA 0.489 4.809 4.320 -0.000 0.000 0.323 56 A C -1.467 176.040 177.584 -0.127 0.000 1.125 56 A CA -0.559 51.287 52.037 -0.319 0.000 0.785 56 A CB 1.579 20.137 19.000 -0.737 0.000 1.221 56 A HN 0.614 nan 8.150 nan 0.000 0.463 57 D N 0.788 121.245 120.400 0.094 0.000 2.819 57 D HA 0.595 5.235 4.640 -0.000 0.000 0.232 57 D C 0.644 177.123 176.300 0.298 0.000 1.160 57 D CA 0.169 54.267 54.000 0.163 0.000 0.858 57 D CB 1.966 42.806 40.800 0.067 0.000 1.610 57 D HN 0.472 nan 8.370 nan 0.000 0.481 58 A N 2.660 125.620 122.820 0.234 0.000 2.016 58 A HA 0.018 4.338 4.320 -0.000 0.000 0.217 58 A C 1.101 178.809 177.584 0.207 0.000 1.162 58 A CA 1.459 53.628 52.037 0.220 0.000 0.662 58 A CB -0.088 18.985 19.000 0.122 0.000 0.812 58 A HN 0.675 nan 8.150 nan 0.000 0.450 59 D N -3.857 116.564 120.400 0.035 0.000 2.540 59 D HA 0.081 4.721 4.640 -0.000 0.000 0.229 59 D C 0.268 176.311 176.300 -0.427 0.000 1.250 59 D CA 0.029 53.979 54.000 -0.084 0.000 0.817 59 D CB -0.679 40.082 40.800 -0.065 0.000 1.060 59 D HN 0.088 nan 8.370 nan 0.000 0.508 60 N N 0.315 118.655 118.700 -0.600 0.000 2.782 60 N HA -0.193 4.547 4.740 -0.000 0.000 0.251 60 N C -1.188 174.062 175.510 -0.434 0.000 1.101 60 N CA 0.727 53.374 53.050 -0.671 0.000 0.764 60 N CB -1.122 36.678 38.487 -1.146 0.000 1.122 60 N HN 0.561 nan 8.380 nan 0.000 0.561 61 Q N -0.387 119.084 119.800 -0.548 0.000 2.325 61 Q HA 0.393 4.732 4.340 -0.000 0.000 0.270 61 Q C -0.817 174.881 176.000 -0.504 0.000 1.020 61 Q CA -0.402 55.229 55.803 -0.286 0.000 0.785 61 Q CB 0.803 29.556 28.738 0.025 0.000 1.259 61 Q HN 0.227 nan 8.270 nan 0.000 0.452 62 F N 2.258 121.945 119.950 -0.439 0.000 2.389 62 F HA 0.319 4.845 4.527 -0.001 0.000 0.327 62 F C -0.065 175.488 175.800 -0.411 0.000 1.204 62 F CA -0.327 57.495 58.000 -0.296 0.000 1.209 62 F CB 0.333 39.142 39.000 -0.319 0.000 1.460 62 F HN 0.556 nan 8.300 nan 0.000 0.537 63 F N 0.601 120.604 119.950 0.088 0.000 2.653 63 F HA 0.412 4.939 4.527 -0.001 0.000 0.304 63 F C 1.394 177.244 175.800 0.084 0.000 1.092 63 F CA -0.461 57.579 58.000 0.067 0.000 1.279 63 F CB -0.238 38.779 39.000 0.027 0.000 1.044 63 F HN 0.207 nan 8.300 nan 0.000 0.564 64 A N 0.278 123.244 122.820 0.244 0.000 2.351 64 A HA 0.354 4.674 4.320 -0.000 0.000 0.257 64 A C 1.548 179.274 177.584 0.238 0.000 1.087 64 A CA 0.351 52.527 52.037 0.232 0.000 0.798 64 A CB 0.247 19.396 19.000 0.247 0.000 1.033 64 A HN 0.336 nan 8.150 nan 0.000 0.488 65 S N 0.800 116.634 115.700 0.223 0.000 2.423 65 S HA -0.217 4.253 4.470 -0.000 0.000 0.231 65 S C 1.615 176.393 174.600 0.297 0.000 1.014 65 S CA 1.621 59.949 58.200 0.215 0.000 0.965 65 S CB -0.663 62.647 63.200 0.182 0.000 0.785 65 S HN 0.810 nan 8.310 nan 0.000 0.495 66 Y N 2.837 123.277 120.300 0.234 0.000 2.352 66 Y HA -0.062 4.487 4.550 -0.000 0.000 0.292 66 Y C 1.404 177.610 175.900 0.510 0.000 1.136 66 Y CA 1.483 59.788 58.100 0.342 0.000 1.227 66 Y CB -0.358 38.248 38.460 0.244 0.000 0.991 66 Y HN 0.232 nan 8.280 nan 0.000 0.545 67 D N -0.338 120.325 120.400 0.438 0.000 2.234 67 D HA -0.078 4.562 4.640 -0.000 0.000 0.205 67 D C 2.283 178.522 176.300 -0.102 0.000 0.962 67 D CA 1.025 55.164 54.000 0.233 0.000 0.855 67 D CB -0.474 40.493 40.800 0.278 0.000 0.951 67 D HN 0.432 nan 8.370 nan 0.000 0.500 68 A N 1.966 124.774 122.820 -0.019 0.000 1.892 68 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 68 A C -0.222 177.233 177.584 -0.214 0.000 1.188 68 A CA 1.547 53.524 52.037 -0.101 0.000 0.631 68 A CB -1.544 17.449 19.000 -0.012 0.000 0.822 68 A HN 0.205 nan 8.150 nan 0.000 0.447 69 P HA -0.019 nan 4.420 nan 0.000 0.221 69 P C 1.532 178.566 177.300 -0.443 0.000 1.150 69 P CA 1.683 64.588 63.100 -0.325 0.000 0.800 69 P CB -0.119 31.350 31.700 -0.385 0.000 0.787 70 A N -0.368 122.090 122.820 -0.602 0.000 1.897 70 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 70 A C 2.323 179.543 177.584 -0.608 0.000 1.181 70 A CA 1.370 52.956 52.037 -0.752 0.000 0.620 70 A CB -1.625 16.406 19.000 -1.615 0.000 0.821 70 A HN -0.008 nan 8.150 nan 0.000 0.443 71 V N 0.916 120.477 119.914 -0.589 0.000 2.252 71 V HA -0.310 3.810 4.120 -0.000 0.000 0.249 71 V C 2.206 178.077 176.094 -0.371 0.000 1.056 71 V CA 2.528 64.535 62.300 -0.488 0.000 1.022 71 V CB -0.787 30.784 31.823 -0.420 0.000 0.641 71 V HN 0.510 nan 8.190 nan 0.000 0.445 72 D N -0.153 120.018 120.400 -0.381 0.000 2.149 72 D HA -0.046 4.594 4.640 -0.000 0.000 0.201 72 D C 2.223 178.339 176.300 -0.307 0.000 0.972 72 D CA 1.460 55.192 54.000 -0.447 0.000 0.835 72 D CB -0.347 40.266 40.800 -0.311 0.000 0.966 72 D HN 0.429 nan 8.370 nan 0.000 0.476 73 A N 0.450 123.095 122.820 -0.291 0.000 1.908 73 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 73 A C 2.068 179.635 177.584 -0.029 0.000 1.181 73 A CA 1.991 53.899 52.037 -0.217 0.000 0.627 73 A CB -0.888 17.954 19.000 -0.263 0.000 0.818 73 A HN 0.291 nan 8.150 nan 0.000 0.445 74 H N -2.552 116.407 119.070 -0.185 0.000 2.326 74 H HA -0.145 4.411 4.556 -0.000 0.000 0.301 74 H C 1.855 177.119 175.328 -0.106 0.000 1.081 74 H CA 2.155 58.116 56.048 -0.145 0.000 1.334 74 H CB -0.385 29.220 29.762 -0.262 0.000 1.385 74 H HN 0.566 nan 8.280 nan 0.000 0.504 75 Y N -0.581 119.569 120.300 -0.250 0.000 2.200 75 Y HA -0.226 4.324 4.550 -0.000 0.000 0.290 75 Y C 1.489 177.283 175.900 -0.177 0.000 1.137 75 Y CA 1.472 59.395 58.100 -0.295 0.000 1.163 75 Y CB -0.299 37.903 38.460 -0.430 0.000 0.988 75 Y HN 0.225 nan 8.280 nan 0.000 0.518 76 Y N -0.582 119.762 120.300 0.074 0.000 2.395 76 Y HA 0.060 4.609 4.550 -0.000 0.000 0.293 76 Y C 2.486 178.393 175.900 0.013 0.000 1.123 76 Y CA 0.342 58.465 58.100 0.039 0.000 1.227 76 Y CB -1.183 37.324 38.460 0.079 0.000 1.012 76 Y HN 0.229 nan 8.280 nan 0.000 0.552 77 A N 0.035 122.938 122.820 0.139 0.000 1.969 77 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 77 A C 2.617 180.237 177.584 0.059 0.000 1.169 77 A CA 1.631 53.745 52.037 0.129 0.000 0.635 77 A CB -1.286 17.774 19.000 0.101 0.000 0.810 77 A HN 0.433 nan 8.150 nan 0.000 0.445 78 G N -0.532 108.208 108.800 -0.100 0.000 2.402 78 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.216 78 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.216 78 G C 1.476 176.362 174.900 -0.023 0.000 1.162 78 G CA 1.203 46.214 45.100 -0.148 0.000 0.777 78 G HN 0.309 nan 8.290 nan 0.000 0.539 79 V N 1.068 120.951 119.914 -0.052 0.000 2.427 79 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 79 V C 3.125 179.327 176.094 0.180 0.000 1.051 79 V CA 2.262 64.615 62.300 0.089 0.000 1.048 79 V CB -0.866 31.040 31.823 0.137 0.000 0.666 79 V HN 0.373 nan 8.190 nan 0.000 0.456 80 T N -0.810 113.852 114.554 0.180 0.000 2.777 80 T HA -0.213 4.136 4.350 -0.000 0.000 0.266 80 T C 1.754 176.626 174.700 0.287 0.000 1.040 80 T CA 1.912 64.138 62.100 0.210 0.000 1.141 80 T CB -0.372 68.637 68.868 0.235 0.000 0.868 80 T HN 0.592 nan 8.240 nan 0.000 0.444 81 Y N 2.389 122.771 120.300 0.137 0.000 2.181 81 Y HA -0.186 4.364 4.550 -0.000 0.000 0.288 81 Y C 1.943 177.883 175.900 0.068 0.000 1.146 81 Y CA 1.488 59.655 58.100 0.112 0.000 1.164 81 Y CB -0.403 38.079 38.460 0.037 0.000 0.982 81 Y HN 0.109 nan 8.280 nan 0.000 0.515 82 D N -0.761 119.783 120.400 0.241 0.000 2.117 82 D HA -0.240 4.400 4.640 -0.000 0.000 0.197 82 D C 1.918 178.142 176.300 -0.127 0.000 0.987 82 D CA 1.766 55.839 54.000 0.121 0.000 0.829 82 D CB -0.902 40.029 40.800 0.218 0.000 0.961 82 D HN 0.528 nan 8.370 nan 0.000 0.460 83 Y N 0.430 120.490 120.300 -0.400 0.000 2.097 83 Y HA -0.330 4.219 4.550 -0.000 0.000 0.282 83 Y C 2.101 177.668 175.900 -0.555 0.000 1.152 83 Y CA 1.644 59.228 58.100 -0.860 0.000 1.136 83 Y CB -0.742 37.214 38.460 -0.840 0.000 0.975 83 Y HN -0.026 nan 8.280 nan 0.000 0.498 84 Y N 0.698 120.784 120.300 -0.356 0.000 2.274 84 Y HA -0.197 4.353 4.550 -0.000 0.000 0.290 84 Y C 2.650 178.263 175.900 -0.478 0.000 1.145 84 Y CA 2.003 59.853 58.100 -0.416 0.000 1.203 84 Y CB -0.476 37.842 38.460 -0.237 0.000 0.984 84 Y HN 0.186 nan 8.280 nan 0.000 0.533 85 K N 0.042 120.234 120.400 -0.347 0.000 2.007 85 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 85 K C 1.711 178.138 176.600 -0.288 0.000 1.047 85 K CA 1.572 57.658 56.287 -0.336 0.000 0.937 85 K CB -0.079 32.190 32.500 -0.385 0.000 0.718 85 K HN 0.161 nan 8.250 nan 0.000 0.438 86 N N 0.243 118.765 118.700 -0.296 0.000 2.216 86 N HA -0.090 4.650 4.740 -0.000 0.000 0.183 86 N C 1.761 177.061 175.510 -0.349 0.000 1.017 86 N CA 1.094 54.003 53.050 -0.234 0.000 0.861 86 N CB 0.118 38.537 38.487 -0.113 0.000 0.986 86 N HN 0.056 nan 8.380 nan 0.000 0.428 87 V N 0.217 119.754 119.914 -0.630 0.000 2.575 87 V HA -0.027 4.092 4.120 -0.000 0.000 0.242 87 V C 1.237 176.796 176.094 -0.891 0.000 1.045 87 V CA 1.081 62.891 62.300 -0.818 0.000 1.065 87 V CB -0.231 30.826 31.823 -1.277 0.000 0.717 87 V HN 0.338 nan 8.190 nan 0.000 0.467 88 H N -0.682 118.029 119.070 -0.597 0.000 2.755 88 H HA 0.291 4.846 4.556 -0.000 0.000 0.273 88 H C 0.842 175.924 175.328 -0.411 0.000 1.055 88 H CA -0.010 55.664 56.048 -0.624 0.000 1.191 88 H CB -0.014 29.057 29.762 -1.152 0.000 1.536 88 H HN 0.475 nan 8.280 nan 0.000 0.529 89 N N 1.378 119.931 118.700 -0.245 0.000 2.740 89 N HA -0.197 4.543 4.740 -0.000 0.000 0.248 89 N C -0.178 175.259 175.510 -0.121 0.000 1.062 89 N CA 0.097 53.053 53.050 -0.157 0.000 0.704 89 N CB -0.255 38.170 38.487 -0.104 0.000 0.968 89 N HN 0.357 nan 8.380 nan 0.000 0.547 90 R N 1.056 121.468 120.500 -0.146 0.000 2.494 90 R HA 0.432 4.772 4.340 -0.000 0.000 0.305 90 R C -0.513 175.657 176.300 -0.217 0.000 0.959 90 R CA -0.591 55.439 56.100 -0.116 0.000 0.864 90 R CB 0.885 31.154 30.300 -0.051 0.000 1.159 90 R HN 0.144 nan 8.270 nan 0.000 0.446 91 L N 4.133 125.238 121.223 -0.196 0.000 2.259 91 L HA 0.238 4.578 4.340 -0.000 0.000 0.288 91 L C 0.422 177.157 176.870 -0.225 0.000 1.051 91 L CA 0.033 54.736 54.840 -0.228 0.000 0.824 91 L CB 1.082 43.081 42.059 -0.099 0.000 1.206 91 L HN 0.985 nan 8.230 nan 0.000 0.429 92 S N 2.014 117.539 115.700 -0.292 0.000 3.585 92 S HA -0.296 4.174 4.470 -0.000 0.000 0.638 92 S C 0.780 175.196 174.600 -0.307 0.000 2.340 92 S CA 1.184 59.275 58.200 -0.181 0.000 2.517 92 S CB -0.404 62.705 63.200 -0.151 0.000 0.329 92 S HN 0.704 nan 8.310 nan 0.000 1.795 93 Y N 0.856 121.002 120.300 -0.256 0.000 2.420 93 Y HA 0.234 4.784 4.550 -0.000 0.000 0.292 93 Y C 1.846 177.470 175.900 -0.459 0.000 1.119 93 Y CA 1.137 59.006 58.100 -0.384 0.000 1.229 93 Y CB -0.585 37.639 38.460 -0.393 0.000 1.026 93 Y HN 0.602 nan 8.280 nan 0.000 0.554 94 D N -0.332 119.607 120.400 -0.769 0.000 2.339 94 D HA 0.134 4.774 4.640 -0.000 0.000 0.217 94 D C 1.821 177.921 176.300 -0.334 0.000 1.050 94 D CA 0.554 54.114 54.000 -0.733 0.000 0.856 94 D CB -0.139 40.092 40.800 -0.949 0.000 0.922 94 D HN 0.530 nan 8.370 nan 0.000 0.518 95 G N 1.003 109.631 108.800 -0.286 0.000 2.162 95 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.260 95 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.260 95 G C 0.545 175.359 174.900 -0.144 0.000 0.976 95 G CA 0.349 45.347 45.100 -0.170 0.000 0.655 95 G HN 0.537 nan 8.290 nan 0.000 0.533 96 N N 0.477 119.068 118.700 -0.182 0.000 2.451 96 N HA 0.176 4.916 4.740 -0.000 0.000 0.271 96 N C 0.483 175.924 175.510 -0.115 0.000 1.410 96 N CA 0.284 53.263 53.050 -0.118 0.000 0.884 96 N CB -0.651 37.779 38.487 -0.095 0.000 1.332 96 N HN 0.429 nan 8.380 nan 0.000 0.498 97 N N -0.452 118.175 118.700 -0.122 0.000 2.747 97 N HA -0.204 4.535 4.740 -0.000 0.000 0.249 97 N C -0.513 174.933 175.510 -0.106 0.000 1.107 97 N CA 0.386 53.409 53.050 -0.046 0.000 0.707 97 N CB -0.784 37.716 38.487 0.020 0.000 1.054 97 N HN 0.425 nan 8.380 nan 0.000 0.555 98 A N 0.316 122.959 122.820 -0.294 0.000 2.555 98 A HA 0.477 4.797 4.320 -0.000 0.000 0.233 98 A C 1.014 178.533 177.584 -0.109 0.000 1.060 98 A CA 0.565 52.426 52.037 -0.293 0.000 0.759 98 A CB 0.280 18.846 19.000 -0.723 0.000 0.995 98 A HN 0.524 nan 8.150 nan 0.000 0.506 99 A N 1.702 124.570 122.820 0.081 0.000 2.462 99 A HA 0.495 4.814 4.320 -0.000 0.000 0.243 99 A C 0.068 177.880 177.584 0.380 0.000 1.076 99 A CA 0.014 52.206 52.037 0.259 0.000 0.773 99 A CB -0.170 19.013 19.000 0.305 0.000 1.010 99 A HN 0.724 nan 8.150 nan 0.000 0.493 100 I N 2.354 123.174 120.570 0.417 0.000 2.339 100 I HA 0.348 4.518 4.170 -0.000 0.000 0.290 100 I C 0.260 176.660 176.117 0.471 0.000 0.994 100 I CA -0.140 61.445 61.300 0.476 0.000 1.191 100 I CB 1.345 39.565 38.000 0.368 0.000 1.343 100 I HN 0.694 nan 8.210 nan 0.000 0.458 101 R N 4.115 124.880 120.500 0.441 0.000 2.637 101 R HA 0.727 5.066 4.340 -0.000 0.000 0.291 101 R C -1.026 175.487 176.300 0.353 0.000 0.963 101 R CA -0.638 55.733 56.100 0.452 0.000 0.901 101 R CB 2.240 32.727 30.300 0.312 0.000 1.160 101 R HN 0.503 nan 8.270 nan 0.000 0.457 102 S N 0.414 116.360 115.700 0.411 0.000 2.541 102 S HA 0.486 4.955 4.470 -0.000 0.000 0.280 102 S C -1.030 173.785 174.600 0.358 0.000 1.112 102 S CA -0.808 57.587 58.200 0.326 0.000 0.925 102 S CB 2.199 65.650 63.200 0.418 0.000 1.067 102 S HN 0.475 nan 8.310 nan 0.000 0.479 103 S N 1.583 117.414 115.700 0.218 0.000 2.503 103 S HA 0.785 5.255 4.470 -0.000 0.000 0.301 103 S C -0.097 174.656 174.600 0.256 0.000 1.087 103 S CA -0.754 57.596 58.200 0.250 0.000 1.042 103 S CB 1.462 64.728 63.200 0.110 0.000 1.043 103 S HN 0.698 nan 8.310 nan 0.000 0.489 104 V N -0.130 119.934 119.914 0.249 0.000 3.158 104 V HA 0.673 4.793 4.120 -0.000 0.000 0.315 104 V C -0.173 176.006 176.094 0.141 0.000 1.148 104 V CA -0.866 61.510 62.300 0.126 0.000 1.042 104 V CB 0.809 32.548 31.823 -0.140 0.000 1.101 104 V HN 0.981 nan 8.190 nan 0.000 0.448 105 H N -1.447 117.739 119.070 0.192 0.000 2.826 105 H HA -0.205 4.351 4.556 -0.000 0.000 0.306 105 H C -0.599 174.878 175.328 0.248 0.000 1.235 105 H CA 1.133 57.283 56.048 0.170 0.000 1.150 105 H CB -1.726 27.981 29.762 -0.092 0.000 1.409 105 H HN 0.932 nan 8.280 nan 0.000 0.420 106 Y N 1.203 121.638 120.300 0.225 0.000 2.436 106 Y HA 0.346 4.896 4.550 0.000 0.000 0.336 106 Y C 1.115 177.104 175.900 0.148 0.000 1.049 106 Y CA 1.078 59.255 58.100 0.128 0.000 1.294 106 Y CB 0.628 39.100 38.460 0.021 0.000 1.179 106 Y HN 0.534 nan 8.280 nan 0.000 0.520 107 S N 3.649 119.135 115.700 -0.358 0.000 3.443 107 S HA -0.253 4.217 4.470 -0.000 0.000 0.635 107 S C -0.969 173.676 174.600 0.075 0.000 2.555 107 S CA 0.843 58.878 58.200 -0.275 0.000 2.778 107 S CB -0.635 62.221 63.200 -0.573 0.000 0.331 107 S HN 0.873 nan 8.310 nan 0.000 1.765 108 Q N 0.223 120.057 119.800 0.057 0.000 2.321 108 Q HA 0.514 4.854 4.340 -0.000 0.000 0.270 108 Q C 0.600 176.670 176.000 0.117 0.000 1.032 108 Q CA -0.092 55.745 55.803 0.056 0.000 0.784 108 Q CB 1.551 30.266 28.738 -0.038 0.000 1.264 108 Q HN 1.775 nan 8.270 nan 0.000 0.448 109 G N 1.930 110.812 108.800 0.136 0.000 2.249 109 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.273 109 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.273 109 G C -0.592 174.438 174.900 0.217 0.000 1.036 109 G CA 0.351 45.540 45.100 0.149 0.000 0.824 109 G HN 0.625 nan 8.290 nan 0.000 0.504 110 Y N 1.287 121.667 120.300 0.133 0.000 2.404 110 Y HA 0.425 4.975 4.550 -0.000 0.000 0.344 110 Y C 0.655 176.637 175.900 0.135 0.000 0.995 110 Y CA -1.292 56.899 58.100 0.152 0.000 1.201 110 Y CB 0.495 39.083 38.460 0.213 0.000 1.151 110 Y HN 0.142 nan 8.280 nan 0.000 0.517 111 N N 5.976 124.490 118.700 -0.309 0.000 3.111 111 N HA 0.032 4.772 4.740 -0.000 0.000 0.302 111 N C -0.810 174.322 175.510 -0.630 0.000 1.317 111 N CA 0.215 53.096 53.050 -0.281 0.000 1.151 111 N CB -0.572 37.981 38.487 0.109 0.000 1.456 111 N HN 0.611 nan 8.380 nan 0.000 0.547 112 N N -0.184 118.105 118.700 -0.685 0.000 3.227 112 N HA 0.600 5.340 4.740 -0.000 0.000 0.241 112 N C -1.940 173.546 175.510 -0.041 0.000 1.480 112 N CA -0.469 52.313 53.050 -0.446 0.000 0.886 112 N CB 1.516 39.760 38.487 -0.405 0.000 1.406 112 N HN 0.095 nan 8.380 nan 0.000 0.514 113 A N 0.417 123.278 122.820 0.069 0.000 2.549 113 A HA 0.813 5.133 4.320 -0.000 0.000 0.297 113 A C -1.792 175.886 177.584 0.155 0.000 1.061 113 A CA -0.537 51.523 52.037 0.038 0.000 0.690 113 A CB 0.697 19.708 19.000 0.018 0.000 1.287 113 A HN 0.695 nan 8.150 nan 0.000 0.402 114 F N -1.472 118.399 119.950 -0.132 0.000 2.719 114 F HA 0.669 5.196 4.527 -0.001 0.000 0.309 114 F C -1.124 174.666 175.800 -0.017 0.000 1.138 114 F CA -1.373 56.619 58.000 -0.013 0.000 0.943 114 F CB 1.009 39.990 39.000 -0.031 0.000 1.304 114 F HN 0.798 nan 8.300 nan 0.000 0.445 115 W N 5.219 126.583 121.300 0.108 0.000 2.331 115 W HA 0.288 4.948 4.660 0.000 0.000 0.306 115 W C -0.450 176.127 176.519 0.096 0.000 1.162 115 W CA -0.495 56.863 57.345 0.021 0.000 1.232 115 W CB 1.501 31.015 29.460 0.090 0.000 1.235 115 W HN 0.844 nan 8.180 nan 0.000 0.479 116 N N 4.430 122.795 118.700 -0.558 0.000 2.295 116 N HA 0.132 4.872 4.740 -0.000 0.000 0.221 116 N C 1.081 176.205 175.510 -0.643 0.000 1.129 116 N CA 0.445 53.295 53.050 -0.332 0.000 0.836 116 N CB 0.217 38.618 38.487 -0.143 0.000 1.040 116 N HN 0.786 nan 8.380 nan 0.000 0.494 117 G N -0.855 107.228 108.800 -1.194 0.000 2.284 117 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.230 117 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.230 117 G C 0.880 175.412 174.900 -0.613 0.000 1.021 117 G CA 0.425 45.185 45.100 -0.567 0.000 0.619 117 G HN 0.449 nan 8.290 nan 0.000 0.510 118 S N 0.095 115.238 115.700 -0.927 0.000 2.663 118 S HA 0.419 4.889 4.470 -0.000 0.000 0.247 118 S C 0.292 174.433 174.600 -0.764 0.000 1.074 118 S CA 0.986 58.842 58.200 -0.572 0.000 0.955 118 S CB 0.958 63.985 63.200 -0.288 0.000 0.901 118 S HN 1.092 nan 8.310 nan 0.000 0.505 119 E N -0.188 119.364 120.200 -1.080 0.000 2.439 119 E HA 0.460 4.810 4.350 -0.000 0.000 0.279 119 E C -1.405 174.947 176.600 -0.413 0.000 1.077 119 E CA -0.999 55.101 56.400 -0.500 0.000 0.849 119 E CB 0.567 30.116 29.700 -0.252 0.000 1.408 119 E HN -0.147 nan 8.360 nan 0.000 0.457 120 M N 1.355 120.924 119.600 -0.052 0.000 2.274 120 M HA 0.462 4.941 4.480 -0.000 0.000 0.344 120 M C -0.774 175.254 176.300 -0.453 0.000 1.161 120 M CA -0.834 54.366 55.300 -0.167 0.000 1.126 120 M CB 1.285 33.872 32.600 -0.022 0.000 1.522 120 M HN 0.517 nan 8.290 nan 0.000 0.461 121 V N 3.861 123.260 119.914 -0.859 0.000 2.638 121 V HA 0.482 4.601 4.120 -0.000 0.000 0.306 121 V C -1.509 174.034 176.094 -0.919 0.000 1.052 121 V CA -0.750 60.980 62.300 -0.950 0.000 0.885 121 V CB 2.043 32.878 31.823 -1.647 0.000 0.999 121 V HN 0.725 nan 8.190 nan 0.000 0.424 122 Y N 1.628 121.812 120.300 -0.194 0.000 2.442 122 Y HA 0.739 5.289 4.550 -0.001 0.000 0.344 122 Y C 0.750 176.741 175.900 0.153 0.000 0.976 122 Y CA -0.510 57.577 58.100 -0.022 0.000 1.040 122 Y CB 2.311 40.765 38.460 -0.011 0.000 1.228 122 Y HN 0.765 nan 8.280 nan 0.000 0.451 123 G N 0.775 109.835 108.800 0.433 0.000 2.562 123 G HA2 0.170 4.130 3.960 -0.000 0.000 0.275 123 G HA3 0.170 4.130 3.960 -0.000 0.000 0.275 123 G C 0.001 175.086 174.900 0.309 0.000 1.196 123 G CA -0.477 44.931 45.100 0.513 0.000 0.908 123 G HN 0.689 nan 8.290 nan 0.000 0.524 124 D N -0.282 120.306 120.400 0.314 0.000 2.350 124 D HA 0.228 4.868 4.640 -0.000 0.000 0.213 124 D C 1.595 178.021 176.300 0.210 0.000 1.031 124 D CA 1.265 55.416 54.000 0.253 0.000 0.861 124 D CB 0.320 41.325 40.800 0.341 0.000 0.926 124 D HN 0.900 nan 8.370 nan 0.000 0.520 125 G N 2.039 110.958 108.800 0.198 0.000 2.795 125 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.664 125 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.664 125 G C 0.120 175.130 174.900 0.184 0.000 1.381 125 G CA 0.038 45.260 45.100 0.204 0.000 0.853 125 G HN 0.181 nan 8.290 nan 0.000 0.545 126 D N -0.974 119.527 120.400 0.168 0.000 2.349 126 D HA 0.409 5.049 4.640 -0.000 0.000 0.214 126 D C 1.850 178.203 176.300 0.088 0.000 1.063 126 D CA 1.240 55.307 54.000 0.113 0.000 0.847 126 D CB 0.080 40.934 40.800 0.090 0.000 0.933 126 D HN 2.193 nan 8.370 nan 0.000 0.513 127 G N -0.209 108.651 108.800 0.102 0.000 2.213 127 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.236 127 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.236 127 G C 1.023 175.939 174.900 0.027 0.000 0.991 127 G CA 0.390 45.532 45.100 0.071 0.000 0.629 127 G HN 0.379 nan 8.290 nan 0.000 0.517 128 Q N -1.116 118.688 119.800 0.007 0.000 2.548 128 Q HA 0.101 4.440 4.340 -0.000 0.000 0.230 128 Q C 2.521 178.437 176.000 -0.140 0.000 0.899 128 Q CA 1.173 56.944 55.803 -0.054 0.000 0.936 128 Q CB 0.287 29.002 28.738 -0.038 0.000 1.114 128 Q HN 0.459 nan 8.270 nan 0.000 0.606 129 T N 0.243 114.725 114.554 -0.119 0.000 2.851 129 T HA 0.083 4.433 4.350 -0.000 0.000 0.262 129 T C 0.105 174.538 174.700 -0.445 0.000 1.043 129 T CA 1.012 62.934 62.100 -0.298 0.000 1.140 129 T CB 0.093 68.914 68.868 -0.079 0.000 0.872 129 T HN -0.050 nan 8.240 nan 0.000 0.446 130 F N -0.249 119.689 119.950 -0.020 0.000 2.643 130 F HA 0.586 5.112 4.527 -0.000 0.000 0.314 130 F C -0.361 175.461 175.800 0.037 0.000 1.096 130 F CA -1.777 56.244 58.000 0.035 0.000 0.953 130 F CB 1.555 40.603 39.000 0.080 0.000 1.345 130 F HN -0.058 nan 8.300 nan 0.000 0.468 131 I N -1.020 119.725 120.570 0.291 0.000 3.100 131 I HA 0.683 4.853 4.170 -0.000 0.000 0.312 131 I C -2.745 173.489 176.117 0.194 0.000 1.063 131 I CA -2.998 58.416 61.300 0.190 0.000 1.031 131 I CB 1.496 39.572 38.000 0.127 0.000 1.243 131 I HN 0.206 nan 8.210 nan 0.000 0.483 132 P HA -0.010 nan 4.420 nan 0.000 0.257 132 P C 0.267 177.610 177.300 0.070 0.000 1.162 132 P CA 0.340 63.497 63.100 0.095 0.000 0.762 132 P CB 0.312 32.038 31.700 0.044 0.000 0.753 133 L N 3.310 124.578 121.223 0.075 0.000 2.362 133 L HA -0.147 4.193 4.340 -0.000 0.000 0.219 133 L C 2.110 179.015 176.870 0.058 0.000 1.134 133 L CA 1.717 56.606 54.840 0.083 0.000 0.807 133 L CB -0.967 41.131 42.059 0.064 0.000 0.927 133 L HN 0.358 nan 8.230 nan 0.000 0.447 134 S N -1.430 114.169 115.700 -0.169 0.000 2.555 134 S HA -0.021 4.449 4.470 -0.000 0.000 0.230 134 S C 2.000 176.582 174.600 -0.031 0.000 0.978 134 S CA 0.532 58.498 58.200 -0.390 0.000 0.934 134 S CB -0.681 62.025 63.200 -0.824 0.000 0.766 134 S HN 0.396 nan 8.310 nan 0.000 0.533 135 G N 1.193 110.011 108.800 0.031 0.000 2.598 135 G HA2 0.323 4.283 3.960 -0.000 0.000 0.215 135 G HA3 0.323 4.283 3.960 -0.000 0.000 0.215 135 G C 0.556 175.542 174.900 0.143 0.000 1.131 135 G CA 0.156 45.335 45.100 0.131 0.000 0.785 135 G HN 0.675 nan 8.290 nan 0.000 0.539 136 G N 0.019 108.860 108.800 0.069 0.000 2.356 136 G HA2 0.419 4.379 3.960 -0.000 0.000 0.312 136 G HA3 0.419 4.379 3.960 -0.000 0.000 0.312 136 G C 0.699 175.506 174.900 -0.155 0.000 1.096 136 G CA -0.669 44.420 45.100 -0.019 0.000 0.950 136 G HN 0.153 nan 8.290 nan 0.000 0.428 137 I N 1.929 122.241 120.570 -0.429 0.000 2.394 137 I HA -0.129 4.040 4.170 -0.000 0.000 0.251 137 I C 2.199 178.172 176.117 -0.240 0.000 1.136 137 I CA 1.565 62.489 61.300 -0.626 0.000 1.425 137 I CB 0.167 37.622 38.000 -0.909 0.000 1.079 137 I HN 0.600 nan 8.210 nan 0.000 0.425 138 D N 0.483 120.788 120.400 -0.159 0.000 2.117 138 D HA -0.176 4.463 4.640 -0.000 0.000 0.198 138 D C 2.081 178.401 176.300 0.034 0.000 0.982 138 D CA 1.295 55.256 54.000 -0.065 0.000 0.828 138 D CB -1.007 39.750 40.800 -0.072 0.000 0.967 138 D HN 0.277 nan 8.370 nan 0.000 0.464 139 V N 0.656 120.594 119.914 0.040 0.000 2.295 139 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 139 V C 2.843 179.064 176.094 0.212 0.000 1.049 139 V CA 1.376 63.740 62.300 0.107 0.000 1.024 139 V CB -0.444 31.443 31.823 0.106 0.000 0.648 139 V HN 0.137 nan 8.190 nan 0.000 0.447 140 V N 0.186 120.221 119.914 0.202 0.000 2.295 140 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 140 V C 2.641 178.871 176.094 0.228 0.000 1.049 140 V CA 2.173 64.649 62.300 0.292 0.000 1.024 140 V CB -0.982 30.995 31.823 0.255 0.000 0.648 140 V HN 0.571 nan 8.190 nan 0.000 0.447 141 A N -0.969 121.937 122.820 0.143 0.000 1.968 141 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 141 A C 2.046 179.713 177.584 0.137 0.000 1.169 141 A CA 1.807 53.919 52.037 0.125 0.000 0.638 141 A CB -0.783 18.235 19.000 0.030 0.000 0.812 141 A HN 0.787 nan 8.150 nan 0.000 0.446 142 H N -0.329 118.770 119.070 0.048 0.000 2.293 142 H HA -0.115 4.441 4.556 -0.000 0.000 0.300 142 H C 1.960 177.275 175.328 -0.022 0.000 1.082 142 H CA 1.890 57.943 56.048 0.008 0.000 1.308 142 H CB 0.109 29.893 29.762 0.037 0.000 1.375 142 H HN 0.332 nan 8.280 nan 0.000 0.495 143 E N 0.614 121.014 120.200 0.333 0.000 2.072 143 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 143 E C 2.539 179.215 176.600 0.128 0.000 0.985 143 E CA 0.855 57.466 56.400 0.351 0.000 0.801 143 E CB -0.269 29.636 29.700 0.341 0.000 0.750 143 E HN 0.554 nan 8.360 nan 0.000 0.452 144 L N 0.720 121.983 121.223 0.066 0.000 2.201 144 L HA -0.118 4.221 4.340 -0.000 0.000 0.212 144 L C 2.292 179.024 176.870 -0.231 0.000 1.105 144 L CA 1.052 55.831 54.840 -0.101 0.000 0.775 144 L CB -0.366 41.725 42.059 0.054 0.000 0.913 144 L HN 0.089 nan 8.230 nan 0.000 0.440 145 T N -2.286 112.191 114.554 -0.128 0.000 2.915 145 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 145 T C 1.742 176.291 174.700 -0.253 0.000 1.071 145 T CA 0.749 62.755 62.100 -0.157 0.000 1.132 145 T CB -0.240 68.616 68.868 -0.021 0.000 0.878 145 T HN 0.328 nan 8.240 nan 0.000 0.479 146 H N 1.023 119.968 119.070 -0.210 0.000 2.421 146 H HA 0.150 4.706 4.556 -0.000 0.000 0.298 146 H C 2.520 177.611 175.328 -0.396 0.000 1.087 146 H CA 1.145 57.100 56.048 -0.155 0.000 1.330 146 H CB -0.430 29.377 29.762 0.074 0.000 1.388 146 H HN 0.406 nan 8.280 nan 0.000 0.526 147 A N 0.462 122.776 122.820 -0.843 0.000 1.898 147 A HA -0.090 4.229 4.320 -0.000 0.000 0.216 147 A C 2.814 180.208 177.584 -0.316 0.000 1.181 147 A CA 1.375 52.718 52.037 -1.158 0.000 0.620 147 A CB -0.734 16.971 19.000 -2.158 0.000 0.819 147 A HN 0.209 nan 8.150 nan 0.000 0.442 148 V N -0.230 119.505 119.914 -0.299 0.000 2.295 148 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 148 V C 2.742 178.797 176.094 -0.065 0.000 1.049 148 V CA 2.510 64.700 62.300 -0.183 0.000 1.024 148 V CB -1.340 30.254 31.823 -0.381 0.000 0.648 148 V HN 0.593 nan 8.190 nan 0.000 0.447 149 T N -0.420 114.092 114.554 -0.069 0.000 2.720 149 T HA -0.213 4.136 4.350 -0.000 0.000 0.268 149 T C 1.673 176.386 174.700 0.021 0.000 1.037 149 T CA 1.759 63.847 62.100 -0.020 0.000 1.144 149 T CB -0.433 68.439 68.868 0.007 0.000 0.864 149 T HN 0.453 nan 8.240 nan 0.000 0.444 150 D N 0.122 120.563 120.400 0.068 0.000 2.149 150 D HA -0.069 4.571 4.640 -0.000 0.000 0.198 150 D C 1.503 177.776 176.300 -0.045 0.000 0.990 150 D CA 1.146 55.185 54.000 0.065 0.000 0.839 150 D CB -0.266 40.626 40.800 0.153 0.000 0.948 150 D HN 0.487 nan 8.370 nan 0.000 0.460 151 Y N -0.053 120.266 120.300 0.033 0.000 2.523 151 Y HA 0.019 4.569 4.550 -0.000 0.000 0.279 151 Y C 2.086 177.976 175.900 -0.017 0.000 1.139 151 Y CA 0.820 58.942 58.100 0.036 0.000 1.296 151 Y CB 0.221 38.719 38.460 0.064 0.000 1.045 151 Y HN 0.045 nan 8.280 nan 0.000 0.538 152 T N -4.457 110.132 114.554 0.058 0.000 3.066 152 T HA 0.328 4.678 4.350 -0.000 0.000 0.176 152 T C 2.146 176.822 174.700 -0.040 0.000 0.826 152 T CA 0.361 62.449 62.100 -0.020 0.000 1.280 152 T CB -0.814 67.994 68.868 -0.100 0.000 2.214 152 T HN -0.080 nan 8.240 nan 0.000 0.399 153 A N 1.162 123.950 122.820 -0.053 0.000 1.933 153 A HA 0.387 4.707 4.320 -0.000 0.000 0.218 153 A C 2.185 179.753 177.584 -0.028 0.000 1.175 153 A CA 1.848 53.861 52.037 -0.039 0.000 0.628 153 A CB -1.703 17.278 19.000 -0.031 0.000 0.814 153 A HN 2.039 nan 8.150 nan 0.000 0.444 154 G N -1.462 107.323 108.800 -0.026 0.000 2.198 154 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.257 154 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.257 154 G C 0.013 174.895 174.900 -0.031 0.000 1.042 154 G CA 0.185 45.273 45.100 -0.020 0.000 0.791 154 G HN 0.527 nan 8.290 nan 0.000 0.502 155 L N 0.686 121.872 121.223 -0.062 0.000 2.559 155 L HA 0.241 4.581 4.340 -0.000 0.000 0.274 155 L C 1.799 178.581 176.870 -0.146 0.000 1.205 155 L CA -0.098 54.690 54.840 -0.087 0.000 0.907 155 L CB 0.262 42.264 42.059 -0.094 0.000 1.153 155 L HN 0.431 nan 8.230 nan 0.000 0.490 156 I N 0.016 120.548 120.570 -0.064 0.000 2.779 156 I HA 0.005 4.175 4.170 -0.000 0.000 0.285 156 I C -0.301 175.781 176.117 -0.059 0.000 1.134 156 I CA -0.230 61.068 61.300 -0.004 0.000 1.398 156 I CB 0.213 38.239 38.000 0.042 0.000 1.404 156 I HN 0.359 nan 8.210 nan 0.000 0.587 157 Y N 3.485 123.796 120.300 0.020 0.000 2.960 157 Y HA 0.238 4.788 4.550 -0.000 0.000 0.393 157 Y C 0.219 176.128 175.900 0.016 0.000 1.118 157 Y CA -0.140 57.967 58.100 0.012 0.000 1.850 157 Y CB -0.456 37.997 38.460 -0.012 0.000 1.827 157 Y HN 0.619 nan 8.280 nan 0.000 0.463 158 Q N -1.473 118.386 119.800 0.098 0.000 2.472 158 Q HA 0.408 4.748 4.340 -0.000 0.000 0.281 158 Q C -0.575 175.455 176.000 0.051 0.000 0.997 158 Q CA -1.162 54.688 55.803 0.080 0.000 0.828 158 Q CB 1.430 30.214 28.738 0.077 0.000 1.443 158 Q HN 0.172 nan 8.270 nan 0.000 0.390 159 N N 0.753 119.480 118.700 0.047 0.000 1.279 159 N HA -0.287 4.453 4.740 -0.000 0.000 0.104 159 N C 0.496 176.008 175.510 0.003 0.000 0.824 159 N CA 1.584 54.641 53.050 0.012 0.000 0.843 159 N CB -0.719 37.762 38.487 -0.009 0.000 0.916 159 N HN 0.909 nan 8.380 nan 0.000 0.671 160 E N 0.111 120.272 120.200 -0.065 0.000 2.110 160 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 160 E C 1.691 178.367 176.600 0.128 0.000 0.988 160 E CA 1.576 57.920 56.400 -0.095 0.000 0.804 160 E CB -0.151 29.354 29.700 -0.325 0.000 0.745 160 E HN 0.460 nan 8.360 nan 0.000 0.458 161 S N 0.418 116.164 115.700 0.076 0.000 2.402 161 S HA -0.103 4.366 4.470 -0.000 0.000 0.229 161 S C 2.073 176.706 174.600 0.056 0.000 1.021 161 S CA 0.950 59.200 58.200 0.083 0.000 0.974 161 S CB -0.316 62.902 63.200 0.030 0.000 0.800 161 S HN 0.448 nan 8.310 nan 0.000 0.484 162 G N 1.251 110.075 108.800 0.039 0.000 2.421 162 G HA2 0.068 4.027 3.960 -0.000 0.000 0.217 162 G HA3 0.068 4.027 3.960 -0.000 0.000 0.217 162 G C 1.492 176.431 174.900 0.066 0.000 1.143 162 G CA 0.685 45.785 45.100 -0.001 0.000 0.784 162 G HN 0.579 nan 8.290 nan 0.000 0.541 163 A N 0.680 123.597 122.820 0.162 0.000 1.968 163 A HA 0.147 4.467 4.320 -0.000 0.000 0.217 163 A C 2.339 180.078 177.584 0.258 0.000 1.169 163 A CA 0.906 53.091 52.037 0.246 0.000 0.638 163 A CB -0.268 18.978 19.000 0.411 0.000 0.812 163 A HN 0.362 nan 8.150 nan 0.000 0.446 164 I N 0.004 120.752 120.570 0.296 0.000 2.179 164 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 164 I C 2.513 178.706 176.117 0.127 0.000 1.088 164 I CA 1.383 62.803 61.300 0.200 0.000 1.357 164 I CB -0.466 37.659 38.000 0.208 0.000 1.051 164 I HN 0.377 nan 8.210 nan 0.000 0.409 165 N N 0.953 119.696 118.700 0.072 0.000 2.036 165 N HA -0.239 4.501 4.740 -0.000 0.000 0.195 165 N C 1.784 177.358 175.510 0.107 0.000 1.037 165 N CA 1.734 54.800 53.050 0.027 0.000 0.855 165 N CB -0.106 38.279 38.487 -0.170 0.000 1.033 165 N HN 0.271 nan 8.380 nan 0.000 0.423 166 E N 0.550 120.842 120.200 0.153 0.000 2.077 166 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 166 E C 1.903 178.584 176.600 0.135 0.000 0.989 166 E CA 1.030 57.557 56.400 0.213 0.000 0.800 166 E CB -0.526 29.284 29.700 0.182 0.000 0.746 166 E HN 0.462 nan 8.360 nan 0.000 0.452 167 A N 1.516 124.402 122.820 0.110 0.000 1.902 167 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 167 A C 2.211 179.801 177.584 0.011 0.000 1.181 167 A CA 1.013 53.088 52.037 0.063 0.000 0.623 167 A CB -0.457 18.565 19.000 0.036 0.000 0.818 167 A HN 0.137 nan 8.150 nan 0.000 0.443 168 I N 0.098 120.699 120.570 0.051 0.000 2.208 168 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 168 I C 2.581 178.731 176.117 0.054 0.000 1.097 168 I CA 1.746 63.109 61.300 0.105 0.000 1.363 168 I CB -1.475 36.645 38.000 0.199 0.000 1.051 168 I HN 0.230 nan 8.210 nan 0.000 0.413 169 S N 0.471 116.074 115.700 -0.163 0.000 2.368 169 S HA -0.169 4.301 4.470 -0.000 0.000 0.225 169 S C 1.593 176.081 174.600 -0.187 0.000 1.030 169 S CA 1.285 59.199 58.200 -0.475 0.000 0.999 169 S CB -0.151 62.152 63.200 -1.496 0.000 0.844 169 S HN 0.420 nan 8.310 nan 0.000 0.459 170 D N 1.242 121.661 120.400 0.031 0.000 2.117 170 D HA 0.005 4.644 4.640 -0.000 0.000 0.198 170 D C 1.839 178.144 176.300 0.008 0.000 0.982 170 D CA 0.724 54.820 54.000 0.160 0.000 0.828 170 D CB -0.314 40.582 40.800 0.161 0.000 0.967 170 D HN 0.344 nan 8.370 nan 0.000 0.464 171 I N -0.008 120.498 120.570 -0.106 0.000 2.099 171 I HA -0.286 3.884 4.170 -0.000 0.000 0.239 171 I C 2.072 177.954 176.117 -0.391 0.000 1.066 171 I CA 0.992 62.117 61.300 -0.292 0.000 1.324 171 I CB -0.235 37.435 38.000 -0.551 0.000 1.037 171 I HN -0.090 nan 8.210 nan 0.000 0.401 172 F N 0.853 120.765 119.950 -0.064 0.000 2.234 172 F HA -0.050 4.477 4.527 -0.000 0.000 0.299 172 F C 2.475 178.172 175.800 -0.173 0.000 1.087 172 F CA 1.257 59.198 58.000 -0.099 0.000 1.340 172 F CB -1.206 37.810 39.000 0.027 0.000 1.031 172 F HN 0.012 nan 8.300 nan 0.000 0.500 173 G N -1.154 107.663 108.800 0.028 0.000 2.422 173 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 173 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 173 G C 1.772 176.614 174.900 -0.097 0.000 1.146 173 G CA 1.438 46.536 45.100 -0.004 0.000 0.769 173 G HN 0.282 nan 8.290 nan 0.000 0.547 174 T N 1.300 115.784 114.554 -0.116 0.000 2.777 174 T HA 0.004 4.354 4.350 -0.000 0.000 0.266 174 T C 2.436 177.050 174.700 -0.143 0.000 1.040 174 T CA 0.739 62.736 62.100 -0.171 0.000 1.141 174 T CB -0.187 68.552 68.868 -0.215 0.000 0.868 174 T HN 0.154 nan 8.240 nan 0.000 0.444 175 L N 0.797 121.898 121.223 -0.202 0.000 2.083 175 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 175 L C 2.606 179.306 176.870 -0.282 0.000 1.083 175 L CA 0.817 55.547 54.840 -0.184 0.000 0.752 175 L CB -0.734 41.218 42.059 -0.179 0.000 0.899 175 L HN 0.151 nan 8.230 nan 0.000 0.433 176 V N -0.013 119.624 119.914 -0.462 0.000 2.407 176 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 176 V C 2.481 178.501 176.094 -0.123 0.000 1.055 176 V CA 1.969 64.014 62.300 -0.424 0.000 1.049 176 V CB -0.433 31.154 31.823 -0.393 0.000 0.662 176 V HN 0.510 nan 8.190 nan 0.000 0.455 177 E N -0.442 119.661 120.200 -0.163 0.000 2.153 177 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 177 E C 2.028 178.493 176.600 -0.225 0.000 0.988 177 E CA 1.428 57.703 56.400 -0.208 0.000 0.811 177 E CB -0.136 29.387 29.700 -0.295 0.000 0.746 177 E HN 0.606 nan 8.360 nan 0.000 0.466 178 F N -0.682 119.166 119.950 -0.170 0.000 2.234 178 F HA -0.090 4.437 4.527 -0.000 0.000 0.296 178 F C 2.149 177.934 175.800 -0.026 0.000 1.089 178 F CA 1.181 59.106 58.000 -0.125 0.000 1.343 178 F CB -0.457 38.449 39.000 -0.156 0.000 1.040 178 F HN 0.147 nan 8.300 nan 0.000 0.498 179 Y N 0.590 120.931 120.300 0.069 0.000 2.224 179 Y HA -0.145 4.405 4.550 -0.000 0.000 0.289 179 Y C 2.164 178.088 175.900 0.041 0.000 1.146 179 Y CA 1.274 59.418 58.100 0.073 0.000 1.182 179 Y CB -0.454 38.068 38.460 0.102 0.000 0.983 179 Y HN -0.036 nan 8.280 nan 0.000 0.524 180 A N -0.002 122.827 122.820 0.015 0.000 2.169 180 A HA 0.003 4.323 4.320 -0.000 0.000 0.212 180 A C 1.071 178.610 177.584 -0.074 0.000 1.153 180 A CA 0.726 52.728 52.037 -0.059 0.000 0.756 180 A CB -0.655 18.380 19.000 0.058 0.000 0.813 180 A HN 0.645 nan 8.150 nan 0.000 0.471 181 N N -0.699 117.954 118.700 -0.079 0.000 2.740 181 N HA -0.152 4.588 4.740 -0.000 0.000 0.248 181 N C -0.524 174.927 175.510 -0.098 0.000 1.062 181 N CA 0.884 53.882 53.050 -0.087 0.000 0.704 181 N CB -1.516 36.937 38.487 -0.057 0.000 0.968 181 N HN 0.516 nan 8.380 nan 0.000 0.547 182 K N 1.409 121.731 120.400 -0.129 0.000 2.222 182 K HA 0.133 4.452 4.320 -0.000 0.000 0.243 182 K C -0.138 176.371 176.600 -0.153 0.000 1.160 182 K CA -0.475 55.749 56.287 -0.105 0.000 1.090 182 K CB -0.172 32.270 32.500 -0.098 0.000 1.694 182 K HN 0.311 nan 8.250 nan 0.000 0.361 183 N N 2.540 121.160 118.700 -0.134 0.000 2.650 183 N HA -0.134 4.606 4.740 -0.000 0.000 0.272 183 N C -2.574 172.787 175.510 -0.249 0.000 1.058 183 N CA 0.405 53.369 53.050 -0.143 0.000 0.765 183 N CB -0.515 37.914 38.487 -0.096 0.000 0.902 183 N HN 0.383 nan 8.380 nan 0.000 0.551 184 P HA 0.281 nan 4.420 nan 0.000 0.278 184 P C -0.230 176.655 177.300 -0.692 0.000 1.238 184 P CA 0.171 62.798 63.100 -0.787 0.000 0.794 184 P CB 0.978 31.750 31.700 -1.547 0.000 0.955 185 D N -0.479 119.519 120.400 -0.670 0.000 2.838 185 D HA 0.257 4.897 4.640 -0.000 0.000 0.334 185 D C -1.199 174.931 176.300 -0.283 0.000 1.315 185 D CA -0.606 53.226 54.000 -0.279 0.000 0.917 185 D CB -0.049 40.707 40.800 -0.074 0.000 1.435 185 D HN 0.233 nan 8.370 nan 0.000 0.517 186 W N 0.239 121.604 121.300 0.109 0.000 2.937 186 W HA 0.358 5.018 4.660 -0.000 0.000 0.435 186 W C -0.114 176.423 176.519 0.030 0.000 0.912 186 W CA -0.413 57.001 57.345 0.116 0.000 2.209 186 W CB 0.546 30.089 29.460 0.139 0.000 1.144 186 W HN 0.046 nan 8.180 nan 0.000 0.762 187 E N 0.560 120.835 120.200 0.125 0.000 2.249 187 E HA 0.455 4.805 4.350 -0.000 0.000 0.263 187 E C -0.347 176.272 176.600 0.032 0.000 0.950 187 E CA -0.870 55.589 56.400 0.098 0.000 0.827 187 E CB 2.495 32.246 29.700 0.086 0.000 1.220 187 E HN -0.209 nan 8.360 nan 0.000 0.411 188 I N 0.207 120.778 120.570 0.002 0.000 2.433 188 I HA 0.271 4.441 4.170 -0.000 0.000 0.292 188 I C 0.997 177.072 176.117 -0.071 0.000 1.001 188 I CA -0.267 61.015 61.300 -0.031 0.000 1.119 188 I CB 0.763 38.749 38.000 -0.023 0.000 1.289 188 I HN 0.802 nan 8.210 nan 0.000 0.438 189 G N 5.115 113.895 108.800 -0.034 0.000 2.147 189 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.244 189 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.244 189 G C 0.847 175.772 174.900 0.042 0.000 1.005 189 G CA 0.516 45.626 45.100 0.016 0.000 0.713 189 G HN 0.784 nan 8.290 nan 0.000 0.515 190 E N 0.411 120.620 120.200 0.015 0.000 2.347 190 E HA -0.050 4.300 4.350 -0.000 0.000 0.196 190 E C 1.120 177.755 176.600 0.059 0.000 1.008 190 E CA 1.282 57.711 56.400 0.047 0.000 0.852 190 E CB -0.161 29.558 29.700 0.031 0.000 0.783 190 E HN 0.412 nan 8.360 nan 0.000 0.505 191 D N 1.023 121.451 120.400 0.047 0.000 2.289 191 D HA -0.048 4.592 4.640 -0.000 0.000 0.207 191 D C 1.817 178.171 176.300 0.090 0.000 0.966 191 D CA 1.348 55.377 54.000 0.048 0.000 0.868 191 D CB 0.599 41.411 40.800 0.021 0.000 0.943 191 D HN 0.318 nan 8.370 nan 0.000 0.514 192 V N -2.669 117.337 119.914 0.154 0.000 3.477 192 V HA 0.244 4.364 4.120 -0.000 0.000 0.297 192 V C 0.271 176.528 176.094 0.272 0.000 1.433 192 V CA -0.641 61.792 62.300 0.223 0.000 1.052 192 V CB -0.744 31.249 31.823 0.283 0.000 0.895 192 V HN -0.115 nan 8.190 nan 0.000 0.438 193 Y N 3.069 123.360 120.300 -0.016 0.000 2.307 193 Y HA 0.478 5.027 4.550 -0.000 0.000 0.324 193 Y C 1.278 177.029 175.900 -0.248 0.000 1.238 193 Y CA -0.014 57.895 58.100 -0.319 0.000 1.280 193 Y CB 1.062 39.330 38.460 -0.320 0.000 1.248 193 Y HN 0.529 nan 8.280 nan 0.000 0.508 194 T N 4.794 118.827 114.554 -0.869 0.000 2.429 194 T HA -0.131 4.219 4.350 -0.000 0.000 0.508 194 T C -1.825 172.715 174.700 -0.267 0.000 0.811 194 T CA 0.069 61.811 62.100 -0.596 0.000 2.907 194 T CB -0.996 67.421 68.868 -0.750 0.000 1.522 194 T HN 0.682 nan 8.240 nan 0.000 0.389 195 P HA -0.062 nan 4.420 nan 0.000 0.219 195 P C 1.683 178.943 177.300 -0.068 0.000 1.146 195 P CA 1.583 64.641 63.100 -0.071 0.000 0.808 195 P CB -0.428 31.255 31.700 -0.029 0.000 0.779 196 G N -1.003 107.744 108.800 -0.089 0.000 2.920 196 G HA2 0.152 4.112 3.960 -0.000 0.000 0.208 196 G HA3 0.152 4.112 3.960 -0.000 0.000 0.208 196 G C 0.603 175.463 174.900 -0.067 0.000 1.159 196 G CA -0.048 45.011 45.100 -0.068 0.000 0.784 196 G HN 0.254 nan 8.290 nan 0.000 0.535 197 I N 0.976 121.495 120.570 -0.085 0.000 2.418 197 I HA 0.278 4.448 4.170 -0.000 0.000 0.287 197 I C -0.366 175.732 176.117 -0.033 0.000 1.008 197 I CA -0.498 60.766 61.300 -0.060 0.000 1.104 197 I CB 2.230 40.180 38.000 -0.084 0.000 1.264 197 I HN -0.158 nan 8.210 nan 0.000 0.438 198 S N 3.130 118.824 115.700 -0.010 0.000 2.672 198 S HA 0.578 5.047 4.470 -0.000 0.000 0.276 198 S C 1.006 175.622 174.600 0.026 0.000 1.207 198 S CA 0.341 58.544 58.200 0.005 0.000 1.002 198 S CB 1.515 64.718 63.200 0.005 0.000 0.998 198 S HN 1.081 nan 8.310 nan 0.000 0.542 199 G N 1.323 110.147 108.800 0.040 0.000 2.184 199 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.264 199 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.264 199 G C -0.165 174.802 174.900 0.111 0.000 0.975 199 G CA 0.525 45.662 45.100 0.062 0.000 0.642 199 G HN 0.800 nan 8.290 nan 0.000 0.536 200 D N -0.111 120.369 120.400 0.133 0.000 2.588 200 D HA 0.824 5.464 4.640 -0.000 0.000 0.268 200 D C 0.492 176.895 176.300 0.170 0.000 1.176 200 D CA 0.123 54.261 54.000 0.229 0.000 1.080 200 D CB 1.169 42.108 40.800 0.232 0.000 1.186 200 D HN 1.119 nan 8.370 nan 0.000 0.619 201 S N -2.106 113.599 115.700 0.008 0.000 2.655 201 S HA 0.240 4.710 4.470 -0.000 0.000 0.266 201 S C 0.124 174.239 174.600 -0.809 0.000 1.149 201 S CA -0.751 57.324 58.200 -0.209 0.000 0.818 201 S CB 0.547 63.703 63.200 -0.074 0.000 1.130 201 S HN 0.255 nan 8.310 nan 0.000 0.476 202 L N 0.744 121.487 121.223 -0.800 0.000 2.072 202 L HA 0.442 4.782 4.340 -0.000 0.000 0.205 202 L C 1.012 177.510 176.870 -0.620 0.000 1.079 202 L CA 1.684 55.998 54.840 -0.877 0.000 0.752 202 L CB -0.713 41.023 42.059 -0.539 0.000 0.906 202 L HN 0.719 nan 8.230 nan 0.000 0.436 203 R N -2.335 117.962 120.500 -0.338 0.000 2.739 203 R HA 0.465 4.805 4.340 -0.000 0.000 0.271 203 R C -1.147 175.236 176.300 0.138 0.000 1.010 203 R CA -0.499 55.581 56.100 -0.033 0.000 0.897 203 R CB 1.915 32.230 30.300 0.025 0.000 1.236 203 R HN -0.091 nan 8.270 nan 0.000 0.466 204 S N 1.128 116.983 115.700 0.258 0.000 2.532 204 S HA 0.336 4.806 4.470 -0.000 0.000 0.299 204 S C 0.565 175.210 174.600 0.076 0.000 1.105 204 S CA -0.638 57.667 58.200 0.176 0.000 1.018 204 S CB 1.288 64.569 63.200 0.134 0.000 1.021 204 S HN 0.668 nan 8.310 nan 0.000 0.483 205 M N 2.988 122.638 119.600 0.082 0.000 2.334 205 M HA 0.007 4.487 4.480 -0.000 0.000 0.266 205 M C 2.220 178.385 176.300 -0.225 0.000 1.082 205 M CA 1.015 56.340 55.300 0.042 0.000 1.141 205 M CB -0.311 32.444 32.600 0.259 0.000 1.380 205 M HN 0.805 nan 8.290 nan 0.000 0.440 206 S N -0.772 114.668 115.700 -0.434 0.000 2.414 206 S HA -0.071 4.399 4.470 -0.000 0.000 0.227 206 S C 0.613 174.831 174.600 -0.637 0.000 1.022 206 S CA 0.912 58.420 58.200 -1.153 0.000 0.958 206 S CB -0.046 62.471 63.200 -1.139 0.000 0.797 206 S HN 0.402 nan 8.310 nan 0.000 0.493 207 D N 1.013 121.217 120.400 -0.326 0.000 2.586 207 D HA 0.402 5.042 4.640 -0.000 0.000 0.254 207 D C -2.537 173.690 176.300 -0.122 0.000 1.248 207 D CA -2.036 51.836 54.000 -0.212 0.000 0.843 207 D CB 1.417 42.098 40.800 -0.198 0.000 1.332 207 D HN -0.072 nan 8.370 nan 0.000 0.523 208 P HA -0.063 nan 4.420 nan 0.000 0.219 208 P C 1.162 178.482 177.300 0.035 0.000 1.146 208 P CA 0.925 64.041 63.100 0.027 0.000 0.808 208 P CB 0.287 32.021 31.700 0.057 0.000 0.779 209 A N 0.078 122.905 122.820 0.012 0.000 2.119 209 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 209 A C 2.232 179.778 177.584 -0.064 0.000 1.153 209 A CA 1.155 53.202 52.037 0.017 0.000 0.692 209 A CB -1.104 17.924 19.000 0.046 0.000 0.799 209 A HN 0.140 nan 8.150 nan 0.000 0.458 210 K N -1.129 119.159 120.400 -0.188 0.000 2.103 210 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 210 K C 0.426 176.738 176.600 -0.479 0.000 1.048 210 K CA 1.630 57.683 56.287 -0.390 0.000 0.930 210 K CB -0.248 31.902 32.500 -0.583 0.000 0.716 210 K HN 0.536 nan 8.250 nan 0.000 0.444 211 Y N -0.471 119.833 120.300 0.007 0.000 2.607 211 Y HA 0.286 4.836 4.550 -0.000 0.000 0.266 211 Y C 1.098 177.007 175.900 0.014 0.000 1.178 211 Y CA 0.000 58.105 58.100 0.007 0.000 1.226 211 Y CB 0.865 39.320 38.460 -0.008 0.000 1.144 211 Y HN 0.328 nan 8.280 nan 0.000 0.528 212 G N -0.220 108.641 108.800 0.102 0.000 2.141 212 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.242 212 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.242 212 G C -0.279 174.679 174.900 0.097 0.000 0.982 212 G CA 0.001 45.155 45.100 0.089 0.000 0.662 212 G HN 0.267 nan 8.290 nan 0.000 0.527 213 D N 1.313 121.781 120.400 0.114 0.000 2.253 213 D HA 0.480 5.119 4.640 -0.000 0.000 0.249 213 D C -1.964 174.415 176.300 0.132 0.000 1.049 213 D CA -1.269 52.804 54.000 0.120 0.000 0.929 213 D CB 1.506 42.385 40.800 0.131 0.000 1.176 213 D HN 0.134 nan 8.370 nan 0.000 0.437 214 P HA 0.067 nan 4.420 nan 0.000 0.268 214 P C -0.185 177.241 177.300 0.210 0.000 1.205 214 P CA -0.105 63.105 63.100 0.183 0.000 0.771 214 P CB 0.720 32.535 31.700 0.191 0.000 0.858 215 D N -0.483 120.088 120.400 0.284 0.000 2.535 215 D HA 0.108 4.748 4.640 -0.000 0.000 0.229 215 D C 0.033 176.647 176.300 0.523 0.000 1.238 215 D CA 0.030 54.238 54.000 0.348 0.000 0.824 215 D CB -0.258 40.769 40.800 0.379 0.000 1.045 215 D HN 0.416 nan 8.370 nan 0.000 0.500 216 H N -0.733 118.499 119.070 0.270 0.000 3.112 216 H HA 0.052 4.608 4.556 -0.000 0.000 0.347 216 H C -0.912 174.526 175.328 0.184 0.000 1.188 216 H CA -0.542 55.614 56.048 0.180 0.000 1.240 216 H CB 1.095 30.786 29.762 -0.119 0.000 1.920 216 H HN -0.173 nan 8.280 nan 0.000 0.535 217 Y N 3.254 123.417 120.300 -0.228 0.000 2.274 217 Y HA -0.216 4.334 4.550 -0.000 0.000 0.290 217 Y C 2.396 178.368 175.900 0.120 0.000 1.145 217 Y CA 2.406 60.517 58.100 0.018 0.000 1.203 217 Y CB 0.112 38.563 38.460 -0.015 0.000 0.984 217 Y HN 0.562 nan 8.280 nan 0.000 0.533 218 S N -0.943 114.953 115.700 0.327 0.000 2.555 218 S HA -0.079 4.390 4.470 -0.000 0.000 0.230 218 S C 1.342 175.973 174.600 0.051 0.000 0.978 218 S CA 0.715 59.002 58.200 0.145 0.000 0.934 218 S CB -0.358 62.937 63.200 0.158 0.000 0.766 218 S HN 0.502 nan 8.310 nan 0.000 0.533 219 K N 1.409 121.864 120.400 0.092 0.000 2.372 219 K HA 0.154 4.474 4.320 -0.000 0.000 0.200 219 K C 0.437 177.076 176.600 0.065 0.000 1.022 219 K CA -0.382 55.950 56.287 0.075 0.000 1.125 219 K CB 0.328 32.903 32.500 0.124 0.000 0.855 219 K HN 0.551 nan 8.250 nan 0.000 0.524 220 R N 0.655 121.147 120.500 -0.014 0.000 2.679 220 R HA -0.013 4.327 4.340 -0.000 0.000 0.268 220 R C -0.582 175.736 176.300 0.030 0.000 1.044 220 R CA -0.331 55.764 56.100 -0.008 0.000 1.105 220 R CB 0.098 30.274 30.300 -0.206 0.000 0.989 220 R HN -0.060 nan 8.270 nan 0.000 0.447 221 Y N 2.411 122.701 120.300 -0.017 0.000 2.402 221 Y HA 0.061 4.611 4.550 -0.000 0.000 0.333 221 Y C 0.686 176.563 175.900 -0.038 0.000 1.076 221 Y CA 0.406 58.501 58.100 -0.008 0.000 1.299 221 Y CB 1.201 39.679 38.460 0.030 0.000 1.197 221 Y HN 0.840 nan 8.280 nan 0.000 0.517 222 T N 1.452 115.607 114.554 -0.665 0.000 3.044 222 T HA 0.369 4.719 4.350 -0.000 0.000 0.260 222 T C 0.946 175.248 174.700 -0.663 0.000 1.019 222 T CA 0.124 61.904 62.100 -0.533 0.000 0.921 222 T CB -0.240 68.448 68.868 -0.301 0.000 1.053 222 T HN 0.728 nan 8.240 nan 0.000 0.533 223 G N 1.884 109.943 108.800 -1.236 0.000 2.514 223 G HA2 0.372 4.331 3.960 -0.000 0.000 0.245 223 G HA3 0.372 4.331 3.960 -0.000 0.000 0.245 223 G C 0.979 175.749 174.900 -0.217 0.000 1.488 223 G CA 0.523 45.268 45.100 -0.592 0.000 1.063 223 G HN 0.406 nan 8.290 nan 0.000 0.557 224 T N -2.887 111.710 114.554 0.071 0.000 2.975 224 T HA 0.242 4.592 4.350 -0.000 0.000 0.257 224 T C 0.907 175.728 174.700 0.201 0.000 1.003 224 T CA -0.168 62.002 62.100 0.116 0.000 0.932 224 T CB 0.290 69.197 68.868 0.065 0.000 1.087 224 T HN 0.273 nan 8.240 nan 0.000 0.512 225 Q N 2.022 122.003 119.800 0.301 0.000 2.474 225 Q HA 0.111 4.451 4.340 -0.000 0.000 0.256 225 Q C 0.199 176.306 176.000 0.179 0.000 1.048 225 Q CA 0.661 56.578 55.803 0.190 0.000 0.922 225 Q CB 0.090 28.903 28.738 0.125 0.000 1.288 225 Q HN 0.515 nan 8.270 nan 0.000 0.484 226 D N 0.911 121.386 120.400 0.124 0.000 2.686 226 D HA -0.250 4.390 4.640 -0.000 0.000 0.235 226 D C -0.955 175.447 176.300 0.171 0.000 1.160 226 D CA 1.116 55.213 54.000 0.162 0.000 0.645 226 D CB -1.582 39.312 40.800 0.157 0.000 1.039 226 D HN 0.847 nan 8.370 nan 0.000 0.423 227 N N -0.713 118.071 118.700 0.139 0.000 2.714 227 N HA -0.168 4.572 4.740 -0.000 0.000 0.252 227 N C 0.897 176.482 175.510 0.125 0.000 1.014 227 N CA 1.515 54.635 53.050 0.117 0.000 0.735 227 N CB -1.159 37.395 38.487 0.112 0.000 0.924 227 N HN 0.923 nan 8.380 nan 0.000 0.540 228 G N -1.798 107.101 108.800 0.165 0.000 2.149 228 G HA2 0.102 4.062 3.960 -0.000 0.000 0.235 228 G HA3 0.102 4.062 3.960 -0.000 0.000 0.235 228 G C 0.793 175.850 174.900 0.262 0.000 1.018 228 G CA 0.488 45.687 45.100 0.165 0.000 0.728 228 G HN 1.591 nan 8.290 nan 0.000 0.508 229 G N -2.162 106.832 108.800 0.324 0.000 2.171 229 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.238 229 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.238 229 G C 1.756 176.767 174.900 0.185 0.000 1.039 229 G CA 1.460 46.739 45.100 0.297 0.000 0.759 229 G HN 2.157 nan 8.290 nan 0.000 0.501 230 V N -3.106 116.872 119.914 0.107 0.000 2.392 230 V HA -0.163 3.956 4.120 -0.000 0.000 0.249 230 V C 2.062 178.125 176.094 -0.051 0.000 1.059 230 V CA 2.676 64.980 62.300 0.007 0.000 1.051 230 V CB -0.752 31.014 31.823 -0.094 0.000 0.658 230 V HN 0.554 nan 8.190 nan 0.000 0.455 231 H N -0.606 118.555 119.070 0.151 0.000 2.551 231 H HA 0.385 4.941 4.556 -0.000 0.000 0.266 231 H C 1.904 177.297 175.328 0.109 0.000 0.964 231 H CA 1.189 57.316 56.048 0.133 0.000 1.180 231 H CB 0.097 29.913 29.762 0.090 0.000 1.408 231 H HN 0.432 nan 8.280 nan 0.000 0.563 232 I N -0.119 120.568 120.570 0.196 0.000 2.685 232 I HA -0.101 4.068 4.170 -0.000 0.000 0.251 232 I C 1.358 177.589 176.117 0.189 0.000 1.102 232 I CA 0.358 61.747 61.300 0.149 0.000 1.442 232 I CB 0.089 38.128 38.000 0.066 0.000 1.194 232 I HN 0.140 nan 8.210 nan 0.000 0.448 233 N N 0.910 119.749 118.700 0.232 0.000 2.550 233 N HA -0.085 4.655 4.740 -0.000 0.000 0.186 233 N C 1.870 177.594 175.510 0.356 0.000 1.110 233 N CA 1.170 54.405 53.050 0.309 0.000 0.912 233 N CB -0.175 38.506 38.487 0.323 0.000 0.968 233 N HN 0.345 nan 8.380 nan 0.000 0.448 234 S N -0.787 115.068 115.700 0.258 0.000 2.447 234 S HA -0.037 4.433 4.470 -0.000 0.000 0.233 234 S C 2.092 176.773 174.600 0.135 0.000 1.006 234 S CA 0.908 59.224 58.200 0.193 0.000 0.957 234 S CB -0.724 62.578 63.200 0.169 0.000 0.773 234 S HN 0.296 nan 8.310 nan 0.000 0.507 235 G N 1.958 110.849 108.800 0.152 0.000 2.462 235 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.220 235 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.220 235 G C 1.299 176.250 174.900 0.085 0.000 1.121 235 G CA 0.903 46.071 45.100 0.112 0.000 0.758 235 G HN 0.598 nan 8.290 nan 0.000 0.559 236 I N 0.669 121.313 120.570 0.124 0.000 2.252 236 I HA -0.104 4.065 4.170 -0.000 0.000 0.245 236 I C 2.371 178.444 176.117 -0.074 0.000 1.102 236 I CA 0.576 61.931 61.300 0.093 0.000 1.385 236 I CB -0.073 38.084 38.000 0.262 0.000 1.064 236 I HN 0.073 nan 8.210 nan 0.000 0.414 237 I N 0.558 121.028 120.570 -0.166 0.000 2.500 237 I HA -0.166 4.004 4.170 -0.000 0.000 0.252 237 I C 2.081 178.102 176.117 -0.160 0.000 1.142 237 I CA 1.192 62.361 61.300 -0.219 0.000 1.451 237 I CB -1.504 36.365 38.000 -0.218 0.000 1.093 237 I HN 0.279 nan 8.210 nan 0.000 0.430 238 N N 1.563 120.213 118.700 -0.084 0.000 2.120 238 N HA -0.215 4.525 4.740 -0.000 0.000 0.188 238 N C 1.837 177.299 175.510 -0.080 0.000 1.024 238 N CA 1.224 54.239 53.050 -0.058 0.000 0.852 238 N CB -0.254 38.242 38.487 0.015 0.000 1.003 238 N HN 0.265 nan 8.380 nan 0.000 0.424 239 K N 1.085 121.426 120.400 -0.099 0.000 2.097 239 K HA 0.081 4.401 4.320 -0.000 0.000 0.205 239 K C 1.766 178.261 176.600 -0.175 0.000 1.050 239 K CA 1.229 57.429 56.287 -0.146 0.000 0.938 239 K CB -0.455 31.943 32.500 -0.171 0.000 0.718 239 K HN 0.104 nan 8.250 nan 0.000 0.442 240 A N 0.535 123.210 122.820 -0.242 0.000 1.902 240 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 240 A C 2.370 179.765 177.584 -0.316 0.000 1.181 240 A CA 1.939 53.753 52.037 -0.373 0.000 0.623 240 A CB -1.036 17.510 19.000 -0.756 0.000 0.818 240 A HN 0.431 nan 8.150 nan 0.000 0.443 241 A N -1.496 121.159 122.820 -0.276 0.000 1.898 241 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 241 A C 2.129 179.568 177.584 -0.242 0.000 1.181 241 A CA 1.603 53.473 52.037 -0.278 0.000 0.620 241 A CB -0.822 17.934 19.000 -0.406 0.000 0.819 241 A HN 0.758 nan 8.150 nan 0.000 0.442 242 Y N 0.592 120.665 120.300 -0.378 0.000 2.165 242 Y HA -0.185 4.365 4.550 -0.000 0.000 0.286 242 Y C 1.886 177.464 175.900 -0.538 0.000 1.155 242 Y CA 1.940 59.643 58.100 -0.662 0.000 1.164 242 Y CB -0.305 37.785 38.460 -0.617 0.000 0.978 242 Y HN 0.216 nan 8.280 nan 0.000 0.513 243 L N -0.446 120.560 121.223 -0.361 0.000 2.056 243 L HA -0.213 4.127 4.340 -0.000 0.000 0.207 243 L C 2.454 179.120 176.870 -0.340 0.000 1.078 243 L CA 1.333 55.953 54.840 -0.366 0.000 0.749 243 L CB -0.532 41.419 42.059 -0.180 0.000 0.901 243 L HN 0.265 nan 8.230 nan 0.000 0.433 244 I N -1.030 119.387 120.570 -0.254 0.000 2.208 244 I HA -0.336 3.834 4.170 -0.000 0.000 0.245 244 I C 2.814 178.812 176.117 -0.198 0.000 1.097 244 I CA 1.427 62.633 61.300 -0.155 0.000 1.363 244 I CB -0.231 37.746 38.000 -0.037 0.000 1.051 244 I HN 0.220 nan 8.210 nan 0.000 0.413 245 S N -0.112 115.415 115.700 -0.289 0.000 2.335 245 S HA -0.151 4.319 4.470 -0.000 0.000 0.217 245 S C 1.928 176.311 174.600 -0.361 0.000 1.032 245 S CA 1.186 59.224 58.200 -0.271 0.000 0.985 245 S CB 0.037 63.094 63.200 -0.238 0.000 0.896 245 S HN 0.360 nan 8.310 nan 0.000 0.445 246 Q N 0.228 119.639 119.800 -0.648 0.000 2.396 246 Q HA 0.317 4.657 4.340 -0.000 0.000 0.209 246 Q C 1.198 176.916 176.000 -0.469 0.000 0.906 246 Q CA 0.627 56.043 55.803 -0.645 0.000 0.927 246 Q CB -0.025 28.038 28.738 -1.126 0.000 1.069 246 Q HN 0.626 nan 8.270 nan 0.000 0.523 247 G N -0.048 108.501 108.800 -0.419 0.000 2.814 247 G HA2 0.151 4.111 3.960 -0.000 0.000 0.677 247 G HA3 0.151 4.111 3.960 -0.000 0.000 0.677 247 G C 0.038 174.815 174.900 -0.206 0.000 1.429 247 G CA -0.022 44.930 45.100 -0.247 0.000 0.868 247 G HN 0.725 nan 8.290 nan 0.000 0.553 248 G N -2.021 106.718 108.800 -0.102 0.000 2.368 248 G HA2 0.634 4.594 3.960 -0.000 0.000 0.302 248 G HA3 0.634 4.594 3.960 -0.000 0.000 0.302 248 G C -0.746 174.155 174.900 0.001 0.000 1.329 248 G CA 0.516 45.593 45.100 -0.039 0.000 0.935 248 G HN 1.724 nan 8.290 nan 0.000 0.590 249 T N 0.381 114.952 114.554 0.029 0.000 2.786 249 T HA 0.628 4.978 4.350 -0.000 0.000 0.283 249 T C -1.046 173.715 174.700 0.102 0.000 0.992 249 T CA -0.219 61.913 62.100 0.052 0.000 0.954 249 T CB 1.245 70.125 68.868 0.021 0.000 0.934 249 T HN 0.823 nan 8.240 nan 0.000 0.440 250 H N 1.841 120.914 119.070 0.006 0.000 2.744 250 H HA 0.344 4.899 4.556 -0.000 0.000 0.339 250 H C -0.765 174.621 175.328 0.096 0.000 1.004 250 H CA -0.998 55.043 56.048 -0.010 0.000 1.257 250 H CB 0.220 30.016 29.762 0.057 0.000 1.552 250 H HN 0.690 nan 8.280 nan 0.000 0.522 251 Y N 3.000 123.145 120.300 -0.259 0.000 3.396 251 Y HA -0.255 4.295 4.550 -0.000 0.000 0.214 251 Y C 1.627 177.483 175.900 -0.073 0.000 1.203 251 Y CA 1.661 59.639 58.100 -0.203 0.000 1.401 251 Y CB -1.529 36.773 38.460 -0.262 0.000 1.409 251 Y HN 1.117 nan 8.280 nan 0.000 0.594 252 G N -1.914 106.911 108.800 0.041 0.000 2.162 252 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.260 252 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.260 252 G C -0.172 174.764 174.900 0.060 0.000 0.976 252 G CA -0.030 45.095 45.100 0.043 0.000 0.655 252 G HN 0.634 nan 8.290 nan 0.000 0.533 253 V N 1.121 121.088 119.914 0.090 0.000 2.398 253 V HA 0.664 4.783 4.120 -0.000 0.000 0.286 253 V C 0.482 176.620 176.094 0.074 0.000 1.026 253 V CA -0.320 62.032 62.300 0.087 0.000 0.868 253 V CB 1.795 33.689 31.823 0.118 0.000 0.982 253 V HN 0.298 nan 8.190 nan 0.000 0.443 254 S N 3.599 119.326 115.700 0.045 0.000 2.508 254 S HA 0.694 5.164 4.470 -0.000 0.000 0.284 254 S C -0.396 174.212 174.600 0.014 0.000 1.192 254 S CA -0.499 57.717 58.200 0.025 0.000 1.070 254 S CB 1.620 64.827 63.200 0.012 0.000 1.004 254 S HN 0.485 nan 8.310 nan 0.000 0.493 255 V N 3.557 123.467 119.914 -0.006 0.000 2.531 255 V HA 0.367 4.487 4.120 -0.000 0.000 0.301 255 V C -0.334 175.726 176.094 -0.057 0.000 1.034 255 V CA -0.836 61.447 62.300 -0.029 0.000 0.865 255 V CB 1.829 33.624 31.823 -0.046 0.000 0.995 255 V HN 0.658 nan 8.190 nan 0.000 0.424 256 V N 3.965 123.847 119.914 -0.054 0.000 2.488 256 V HA 0.479 4.598 4.120 -0.000 0.000 0.277 256 V C 1.145 177.181 176.094 -0.097 0.000 1.046 256 V CA 0.031 62.289 62.300 -0.069 0.000 0.986 256 V CB 1.232 33.024 31.823 -0.053 0.000 0.989 256 V HN 1.000 nan 8.190 nan 0.000 0.475 257 G N 3.885 112.609 108.800 -0.127 0.000 2.483 257 G HA2 0.431 4.391 3.960 -0.000 0.000 0.248 257 G HA3 0.431 4.391 3.960 -0.000 0.000 0.248 257 G C 0.528 175.351 174.900 -0.129 0.000 1.248 257 G CA -0.353 44.650 45.100 -0.162 0.000 0.838 257 G HN 0.980 nan 8.290 nan 0.000 0.566 258 I N -0.778 119.715 120.570 -0.128 0.000 4.154 258 I HA 0.557 4.727 4.170 -0.000 0.000 0.334 258 I C 0.801 176.855 176.117 -0.106 0.000 1.371 258 I CA -0.004 61.224 61.300 -0.121 0.000 1.110 258 I CB -0.097 37.818 38.000 -0.142 0.000 1.085 258 I HN 0.940 nan 8.210 nan 0.000 0.398 259 G N 1.920 110.656 108.800 -0.107 0.000 2.662 259 G HA2 -0.162 3.797 3.960 -0.000 0.000 0.686 259 G HA3 -0.162 3.797 3.960 -0.000 0.000 0.686 259 G C 0.059 174.927 174.900 -0.053 0.000 1.271 259 G CA -0.323 44.728 45.100 -0.082 0.000 0.816 259 G HN 0.281 nan 8.290 nan 0.000 0.608 260 R N -0.273 120.192 120.500 -0.059 0.000 2.090 260 R HA -0.013 4.327 4.340 -0.000 0.000 0.228 260 R C 2.131 178.437 176.300 0.009 0.000 1.110 260 R CA 1.304 57.374 56.100 -0.049 0.000 0.973 260 R CB -0.199 29.974 30.300 -0.211 0.000 0.869 260 R HN 0.610 nan 8.270 nan 0.000 0.440 261 D N 1.347 121.755 120.400 0.014 0.000 2.097 261 D HA -0.161 4.479 4.640 -0.000 0.000 0.195 261 D C 1.435 177.805 176.300 0.116 0.000 0.989 261 D CA 1.521 55.559 54.000 0.063 0.000 0.827 261 D CB 0.157 40.981 40.800 0.040 0.000 0.966 261 D HN 0.073 nan 8.370 nan 0.000 0.456 262 K N -0.387 120.067 120.400 0.090 0.000 2.097 262 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 262 K C 2.115 178.835 176.600 0.199 0.000 1.050 262 K CA 0.525 56.898 56.287 0.144 0.000 0.938 262 K CB -0.151 32.330 32.500 -0.032 0.000 0.718 262 K HN 0.120 nan 8.250 nan 0.000 0.442 263 L N 1.087 122.393 121.223 0.139 0.000 1.990 263 L HA -0.140 4.200 4.340 -0.000 0.000 0.213 263 L C 2.141 179.178 176.870 0.279 0.000 1.072 263 L CA 2.250 57.202 54.840 0.185 0.000 0.755 263 L CB -1.054 41.042 42.059 0.063 0.000 0.889 263 L HN 0.198 nan 8.230 nan 0.000 0.432 264 G N -0.966 107.979 108.800 0.243 0.000 2.418 264 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 264 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 264 G C 1.690 176.953 174.900 0.604 0.000 1.158 264 G CA 0.948 46.302 45.100 0.424 0.000 0.771 264 G HN 0.444 nan 8.290 nan 0.000 0.545 265 K N -0.243 120.434 120.400 0.460 0.000 2.097 265 K HA 0.107 4.427 4.320 -0.000 0.000 0.205 265 K C 2.449 179.290 176.600 0.403 0.000 1.050 265 K CA 0.704 57.250 56.287 0.432 0.000 0.938 265 K CB -0.175 32.518 32.500 0.321 0.000 0.718 265 K HN 0.325 nan 8.250 nan 0.000 0.442 266 I N -0.029 120.774 120.570 0.390 0.000 2.202 266 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 266 I C 1.931 178.202 176.117 0.257 0.000 1.091 266 I CA 1.337 62.815 61.300 0.297 0.000 1.368 266 I CB -0.193 37.978 38.000 0.285 0.000 1.058 266 I HN 0.023 nan 8.210 nan 0.000 0.410 267 F N -0.326 119.788 119.950 0.273 0.000 2.234 267 F HA -0.222 4.305 4.527 -0.000 0.000 0.299 267 F C 2.429 178.442 175.800 0.353 0.000 1.087 267 F CA 1.383 59.551 58.000 0.281 0.000 1.340 267 F CB -0.634 38.488 39.000 0.204 0.000 1.031 267 F HN 0.029 nan 8.300 nan 0.000 0.500 268 Y N 0.674 121.253 120.300 0.465 0.000 2.242 268 Y HA -0.204 4.345 4.550 -0.000 0.000 0.291 268 Y C 2.680 178.615 175.900 0.058 0.000 1.137 268 Y CA 1.710 59.904 58.100 0.156 0.000 1.181 268 Y CB -0.355 38.015 38.460 -0.149 0.000 0.989 268 Y HN -0.082 nan 8.280 nan 0.000 0.527 269 R N 0.069 120.662 120.500 0.155 0.000 2.066 269 R HA -0.124 4.216 4.340 -0.000 0.000 0.232 269 R C 2.395 178.675 176.300 -0.033 0.000 1.131 269 R CA 1.312 57.430 56.100 0.031 0.000 0.955 269 R CB -0.560 29.813 30.300 0.122 0.000 0.851 269 R HN 0.399 nan 8.270 nan 0.000 0.432 270 A N 0.959 123.805 122.820 0.044 0.000 1.902 270 A HA -0.167 4.152 4.320 -0.000 0.000 0.217 270 A C 2.027 179.602 177.584 -0.014 0.000 1.181 270 A CA 1.342 53.415 52.037 0.060 0.000 0.623 270 A CB -0.616 18.329 19.000 -0.091 0.000 0.818 270 A HN 0.399 nan 8.150 nan 0.000 0.443 271 L N 0.346 121.539 121.223 -0.049 0.000 2.056 271 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 271 L C 2.481 179.226 176.870 -0.209 0.000 1.078 271 L CA 2.862 57.649 54.840 -0.088 0.000 0.749 271 L CB -0.672 41.340 42.059 -0.079 0.000 0.901 271 L HN 0.523 nan 8.230 nan 0.000 0.433 272 T N -4.769 109.568 114.554 -0.361 0.000 3.065 272 T HA 0.062 4.412 4.350 -0.000 0.000 0.252 272 T C 1.496 176.014 174.700 -0.305 0.000 1.099 272 T CA 0.307 62.181 62.100 -0.376 0.000 1.063 272 T CB 0.099 68.625 68.868 -0.571 0.000 0.948 272 T HN 0.398 nan 8.240 nan 0.000 0.506 273 Q N -1.015 118.569 119.800 -0.360 0.000 2.288 273 Q HA 0.242 4.582 4.340 -0.000 0.000 0.256 273 Q C 0.470 176.109 176.000 -0.602 0.000 0.835 273 Q CA 0.379 55.861 55.803 -0.535 0.000 0.958 273 Q CB 0.633 28.844 28.738 -0.877 0.000 1.125 273 Q HN 0.626 nan 8.270 nan 0.000 0.513 274 Y N -0.250 120.000 120.300 -0.083 0.000 2.423 274 Y HA 0.304 4.853 4.550 -0.000 0.000 0.257 274 Y C 0.844 176.705 175.900 -0.065 0.000 1.087 274 Y CA -0.302 57.755 58.100 -0.072 0.000 1.258 274 Y CB 0.908 39.319 38.460 -0.082 0.000 1.237 274 Y HN -0.123 nan 8.280 nan 0.000 0.517 275 L N 1.325 122.582 121.223 0.056 0.000 2.417 275 L HA 0.355 4.694 4.340 -0.000 0.000 0.268 275 L C 0.692 177.566 176.870 0.007 0.000 1.158 275 L CA -0.155 54.702 54.840 0.028 0.000 0.819 275 L CB 0.953 43.024 42.059 0.019 0.000 1.112 275 L HN 0.150 nan 8.230 nan 0.000 0.458 276 T N -1.659 112.901 114.554 0.010 0.000 2.858 276 T HA 0.428 4.778 4.350 -0.000 0.000 0.285 276 T C -2.268 172.432 174.700 0.000 0.000 1.052 276 T CA -1.826 60.275 62.100 0.001 0.000 1.009 276 T CB 1.850 70.722 68.868 0.005 0.000 1.241 276 T HN 0.211 nan 8.240 nan 0.000 0.542 277 P HA 0.009 nan 4.420 nan 0.000 0.218 277 P C 1.116 178.418 177.300 0.003 0.000 1.148 277 P CA 1.238 64.336 63.100 -0.004 0.000 0.822 277 P CB -0.088 31.611 31.700 -0.000 0.000 0.784 278 T N -5.713 108.846 114.554 0.008 0.000 3.228 278 T HA 0.276 4.626 4.350 -0.000 0.000 0.278 278 T C 0.459 175.171 174.700 0.020 0.000 1.014 278 T CA -0.415 61.693 62.100 0.012 0.000 0.904 278 T CB -0.731 68.142 68.868 0.008 0.000 1.110 278 T HN -0.215 nan 8.240 nan 0.000 0.541 279 S N 3.879 119.595 115.700 0.027 0.000 2.558 279 S HA 0.270 4.739 4.470 -0.000 0.000 0.288 279 S C 0.655 175.297 174.600 0.071 0.000 1.318 279 S CA -0.423 57.800 58.200 0.039 0.000 1.056 279 S CB 0.143 63.369 63.200 0.043 0.000 0.853 279 S HN 0.884 nan 8.310 nan 0.000 0.505 280 N N 0.878 119.620 118.700 0.071 0.000 2.725 280 N HA 0.399 5.139 4.740 -0.000 0.000 0.312 280 N C 0.296 175.950 175.510 0.239 0.000 1.295 280 N CA -0.879 52.236 53.050 0.109 0.000 0.914 280 N CB -0.280 38.225 38.487 0.030 0.000 1.177 280 N HN 0.294 nan 8.380 nan 0.000 0.601 281 F N -0.514 119.447 119.950 0.018 0.000 2.186 281 F HA 0.000 4.527 4.527 -0.000 0.000 0.299 281 F C 2.668 178.403 175.800 -0.110 0.000 1.090 281 F CA 0.770 58.772 58.000 0.002 0.000 1.307 281 F CB -1.138 37.864 39.000 0.004 0.000 1.019 281 F HN 0.577 nan 8.300 nan 0.000 0.489 282 S N -0.422 115.312 115.700 0.057 0.000 2.382 282 S HA -0.214 4.256 4.470 -0.000 0.000 0.228 282 S C 1.920 176.451 174.600 -0.115 0.000 1.027 282 S CA 1.363 59.513 58.200 -0.084 0.000 0.991 282 S CB -0.176 62.972 63.200 -0.087 0.000 0.823 282 S HN 0.492 nan 8.310 nan 0.000 0.469 283 Q N -0.078 119.686 119.800 -0.060 0.000 2.230 283 Q HA 0.031 4.371 4.340 -0.000 0.000 0.202 283 Q C 2.099 178.031 176.000 -0.114 0.000 0.963 283 Q CA 1.042 56.798 55.803 -0.078 0.000 0.866 283 Q CB -0.222 28.497 28.738 -0.030 0.000 0.931 283 Q HN 0.479 nan 8.270 nan 0.000 0.452 284 L N 1.021 122.192 121.223 -0.088 0.000 2.056 284 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 284 L C 2.318 178.951 176.870 -0.395 0.000 1.078 284 L CA 1.773 56.532 54.840 -0.135 0.000 0.749 284 L CB -0.404 41.655 42.059 -0.000 0.000 0.901 284 L HN 0.051 nan 8.230 nan 0.000 0.433 285 R N -0.347 119.774 120.500 -0.632 0.000 2.083 285 R HA -0.177 4.163 4.340 -0.000 0.000 0.237 285 R C 2.131 178.075 176.300 -0.592 0.000 1.137 285 R CA 1.577 57.012 56.100 -1.108 0.000 0.951 285 R CB -0.475 29.227 30.300 -0.996 0.000 0.851 285 R HN 0.496 nan 8.270 nan 0.000 0.434 286 A N 0.766 123.360 122.820 -0.377 0.000 1.902 286 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 286 A C 2.386 179.787 177.584 -0.306 0.000 1.181 286 A CA 1.701 53.567 52.037 -0.286 0.000 0.623 286 A CB -0.776 18.094 19.000 -0.216 0.000 0.818 286 A HN 0.574 nan 8.150 nan 0.000 0.443 287 A N -0.231 122.420 122.820 -0.282 0.000 1.902 287 A HA 0.170 4.489 4.320 -0.000 0.000 0.217 287 A C 2.480 179.917 177.584 -0.245 0.000 1.181 287 A CA 2.062 53.943 52.037 -0.260 0.000 0.623 287 A CB -0.920 18.021 19.000 -0.099 0.000 0.818 287 A HN 1.033 nan 8.150 nan 0.000 0.443 288 A N -0.734 121.913 122.820 -0.290 0.000 1.929 288 A HA 0.077 4.397 4.320 -0.000 0.000 0.216 288 A C 2.212 179.707 177.584 -0.148 0.000 1.176 288 A CA 1.584 53.464 52.037 -0.262 0.000 0.628 288 A CB -0.781 18.056 19.000 -0.271 0.000 0.816 288 A HN 0.342 nan 8.150 nan 0.000 0.444 289 V N -0.080 119.722 119.914 -0.186 0.000 2.307 289 V HA -0.271 3.849 4.120 -0.000 0.000 0.245 289 V C 2.759 178.778 176.094 -0.126 0.000 1.045 289 V CA 2.364 64.591 62.300 -0.121 0.000 1.024 289 V CB -0.681 31.056 31.823 -0.142 0.000 0.651 289 V HN 0.720 nan 8.190 nan 0.000 0.449 290 Q N 0.456 120.120 119.800 -0.226 0.000 2.084 290 Q HA -0.163 4.176 4.340 -0.000 0.000 0.202 290 Q C 2.293 178.199 176.000 -0.157 0.000 0.978 290 Q CA 2.378 58.012 55.803 -0.282 0.000 0.844 290 Q CB -0.469 27.906 28.738 -0.604 0.000 0.898 290 Q HN 0.611 nan 8.270 nan 0.000 0.426 291 S N 0.202 115.854 115.700 -0.081 0.000 2.356 291 S HA -0.147 4.323 4.470 -0.000 0.000 0.223 291 S C 1.962 176.598 174.600 0.060 0.000 1.032 291 S CA 1.091 59.344 58.200 0.088 0.000 1.005 291 S CB -0.710 62.557 63.200 0.112 0.000 0.867 291 S HN 0.614 nan 8.310 nan 0.000 0.449 292 A N 1.274 124.139 122.820 0.074 0.000 1.933 292 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 292 A C 2.319 179.981 177.584 0.129 0.000 1.175 292 A CA 2.011 54.157 52.037 0.182 0.000 0.628 292 A CB -1.298 17.809 19.000 0.178 0.000 0.814 292 A HN 0.477 nan 8.150 nan 0.000 0.444 293 T N 0.371 114.953 114.554 0.046 0.000 2.708 293 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 293 T C 1.527 176.223 174.700 -0.006 0.000 1.037 293 T CA 1.571 63.682 62.100 0.019 0.000 1.146 293 T CB -0.457 68.398 68.868 -0.020 0.000 0.865 293 T HN 0.489 nan 8.240 nan 0.000 0.435 294 D N 1.152 121.545 120.400 -0.013 0.000 2.104 294 D HA -0.049 4.591 4.640 -0.000 0.000 0.194 294 D C 2.102 178.341 176.300 -0.102 0.000 0.994 294 D CA 0.952 54.939 54.000 -0.021 0.000 0.830 294 D CB -0.397 40.423 40.800 0.033 0.000 0.959 294 D HN 0.322 nan 8.370 nan 0.000 0.452 295 L N -1.187 119.907 121.223 -0.215 0.000 2.095 295 L HA -0.098 4.241 4.340 -0.000 0.000 0.204 295 L C 1.557 177.998 176.870 -0.716 0.000 1.080 295 L CA 0.876 55.395 54.840 -0.534 0.000 0.759 295 L CB -0.099 41.454 42.059 -0.843 0.000 0.914 295 L HN 0.069 nan 8.230 nan 0.000 0.439 296 Y N -0.804 119.515 120.300 0.032 0.000 2.453 296 Y HA 0.498 5.047 4.550 -0.000 0.000 0.247 296 Y C 0.974 176.884 175.900 0.015 0.000 1.124 296 Y CA -0.135 57.978 58.100 0.023 0.000 1.243 296 Y CB 0.543 39.017 38.460 0.024 0.000 1.213 296 Y HN 0.065 nan 8.280 nan 0.000 0.523 297 G N 0.369 109.221 108.800 0.087 0.000 2.784 297 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.686 297 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.686 297 G C 0.565 175.501 174.900 0.060 0.000 1.156 297 G CA -0.255 44.881 45.100 0.061 0.000 0.757 297 G HN 0.363 nan 8.290 nan 0.000 0.642 298 S N -0.890 114.829 115.700 0.031 0.000 2.507 298 S HA 0.045 4.515 4.470 -0.000 0.000 0.235 298 S C 1.783 176.397 174.600 0.023 0.000 0.988 298 S CA 1.985 60.197 58.200 0.021 0.000 0.944 298 S CB -0.075 63.126 63.200 0.003 0.000 0.762 298 S HN 2.185 nan 8.310 nan 0.000 0.526 299 T N 0.012 114.583 114.554 0.028 0.000 3.215 299 T HA 0.377 4.727 4.350 -0.000 0.000 0.271 299 T C 0.405 175.123 174.700 0.030 0.000 1.012 299 T CA -0.119 61.995 62.100 0.023 0.000 0.899 299 T CB -0.221 68.657 68.868 0.017 0.000 1.089 299 T HN 0.419 nan 8.240 nan 0.000 0.552 300 S N 0.503 116.232 115.700 0.048 0.000 2.603 300 S HA 0.256 4.726 4.470 -0.000 0.000 0.268 300 S C 1.313 175.925 174.600 0.019 0.000 1.317 300 S CA -0.538 57.690 58.200 0.048 0.000 1.012 300 S CB 1.605 64.870 63.200 0.108 0.000 0.926 300 S HN 0.214 nan 8.310 nan 0.000 0.539 301 Q N 0.849 120.644 119.800 -0.007 0.000 2.135 301 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 301 Q C 1.567 177.543 176.000 -0.041 0.000 0.981 301 Q CA 2.134 57.921 55.803 -0.027 0.000 0.856 301 Q CB -0.586 28.124 28.738 -0.047 0.000 0.902 301 Q HN 0.874 nan 8.270 nan 0.000 0.425 302 E N -0.842 119.313 120.200 -0.074 0.000 2.058 302 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 302 E C 1.995 178.604 176.600 0.015 0.000 0.997 302 E CA 1.470 57.813 56.400 -0.095 0.000 0.801 302 E CB -0.409 29.126 29.700 -0.274 0.000 0.746 302 E HN 0.194 nan 8.360 nan 0.000 0.450 303 V N 0.968 120.916 119.914 0.056 0.000 2.343 303 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 303 V C 2.192 178.310 176.094 0.040 0.000 1.051 303 V CA 1.808 64.144 62.300 0.060 0.000 1.036 303 V CB -0.860 30.996 31.823 0.055 0.000 0.654 303 V HN 0.365 nan 8.190 nan 0.000 0.451 304 A N -0.545 122.290 122.820 0.024 0.000 1.877 304 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 304 A C 2.496 180.095 177.584 0.025 0.000 1.186 304 A CA 2.332 54.381 52.037 0.020 0.000 0.620 304 A CB -0.722 18.283 19.000 0.008 0.000 0.822 304 A HN 0.504 nan 8.150 nan 0.000 0.443 305 S N -0.535 115.172 115.700 0.013 0.000 2.382 305 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 305 S C 1.896 176.524 174.600 0.046 0.000 1.027 305 S CA 1.332 59.536 58.200 0.008 0.000 0.991 305 S CB -0.424 62.760 63.200 -0.026 0.000 0.823 305 S HN 0.345 nan 8.310 nan 0.000 0.469 306 V N 1.909 121.873 119.914 0.084 0.000 2.343 306 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 306 V C 2.268 178.508 176.094 0.244 0.000 1.051 306 V CA 1.694 64.102 62.300 0.180 0.000 1.036 306 V CB -0.560 31.374 31.823 0.184 0.000 0.654 306 V HN 0.419 nan 8.190 nan 0.000 0.451 307 K N -0.555 119.931 120.400 0.144 0.000 2.032 307 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 307 K C 2.363 179.043 176.600 0.132 0.000 1.048 307 K CA 1.450 57.812 56.287 0.126 0.000 0.927 307 K CB -0.234 32.300 32.500 0.057 0.000 0.712 307 K HN 0.415 nan 8.250 nan 0.000 0.441 308 Q N 0.014 119.867 119.800 0.088 0.000 2.084 308 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 308 Q C 2.233 178.278 176.000 0.074 0.000 0.978 308 Q CA 1.484 57.329 55.803 0.071 0.000 0.844 308 Q CB -0.258 28.504 28.738 0.040 0.000 0.898 308 Q HN 0.334 nan 8.270 nan 0.000 0.426 309 A N 0.392 123.239 122.820 0.046 0.000 1.865 309 A HA -0.174 4.145 4.320 -0.000 0.000 0.217 309 A C 1.926 179.478 177.584 -0.052 0.000 1.191 309 A CA 1.349 53.360 52.037 -0.044 0.000 0.623 309 A CB -0.931 17.987 19.000 -0.135 0.000 0.826 309 A HN 0.276 nan 8.150 nan 0.000 0.444 310 F N 0.590 120.551 119.950 0.017 0.000 2.171 310 F HA -0.156 4.371 4.527 -0.000 0.000 0.300 310 F C 2.114 177.912 175.800 -0.003 0.000 1.090 310 F CA 1.666 59.663 58.000 -0.006 0.000 1.293 310 F CB -0.325 38.658 39.000 -0.028 0.000 1.013 310 F HN 0.212 nan 8.300 nan 0.000 0.486 311 D N 0.050 120.558 120.400 0.180 0.000 2.117 311 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 311 D C 2.356 178.734 176.300 0.131 0.000 0.987 311 D CA 1.440 55.513 54.000 0.121 0.000 0.829 311 D CB -0.616 40.244 40.800 0.099 0.000 0.961 311 D HN 0.237 nan 8.370 nan 0.000 0.460 312 A N 0.556 123.464 122.820 0.147 0.000 1.972 312 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 312 A C 2.187 179.954 177.584 0.305 0.000 1.169 312 A CA 1.675 53.853 52.037 0.235 0.000 0.635 312 A CB -0.441 18.704 19.000 0.241 0.000 0.810 312 A HN 0.255 nan 8.150 nan 0.000 0.446 313 V N -4.012 115.994 119.914 0.153 0.000 3.596 313 V HA 0.542 4.661 4.120 -0.000 0.000 0.289 313 V C 1.189 177.063 176.094 -0.367 0.000 1.336 313 V CA 0.519 62.841 62.300 0.036 0.000 1.137 313 V CB -0.869 30.975 31.823 0.036 0.000 0.966 313 V HN 1.470 nan 8.190 nan 0.000 0.428 314 G N 0.124 108.785 108.800 -0.230 0.000 2.137 314 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.237 314 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.237 314 G C -0.061 174.782 174.900 -0.096 0.000 1.002 314 G CA 0.058 45.033 45.100 -0.209 0.000 0.702 314 G HN 0.860 nan 8.290 nan 0.000 0.515 315 V N 0.415 120.307 119.914 -0.038 0.000 2.333 315 V HA 0.568 4.688 4.120 -0.000 0.000 0.274 315 V C 0.532 176.592 176.094 -0.056 0.000 1.028 315 V CA -0.319 61.923 62.300 -0.096 0.000 0.851 315 V CB 1.367 33.251 31.823 0.102 0.000 1.000 315 V HN 0.339 nan 8.190 nan 0.000 0.456 316 K N 0.000 120.326 120.400 -0.123 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.236 56.287 -0.084 0.000 0.838 316 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543