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 3kxf_1_K DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRTEPRAP DATA SEQUENCE WIEQEGPEYW DRNTAIFKAN TQTYRESLRN LRGYYNQSEA GSHIIQRMYG DATA SEQUENCE cDLGPDGRLL RGHDQSAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEARRAYL EGLcVEWLRR YLENGKETLQ RADPPKTHVT HHPVSDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.905 3.960 -0.091 0.000 0.244 1 G C 0.000 174.714 174.900 -0.311 0.000 0.946 1 G CA 0.000 45.001 45.100 -0.165 0.000 0.502 2 S N -0.757 114.727 115.700 -0.360 0.000 2.525 2 S HA 0.729 5.144 4.470 -0.091 0.000 0.278 2 S C -0.364 173.957 174.600 -0.465 0.000 1.234 2 S CA -0.318 57.716 58.200 -0.277 0.000 1.058 2 S CB 0.347 63.463 63.200 -0.140 0.000 0.983 2 S HN 0.551 nan 8.310 nan 0.000 0.495 3 H N 0.387 119.475 119.070 0.030 0.000 2.906 3 H HA 0.734 5.235 4.556 -0.091 0.000 0.337 3 H C -0.609 174.765 175.328 0.078 0.000 1.257 3 H CA -0.691 55.388 56.048 0.052 0.000 1.192 3 H CB 1.892 31.687 29.762 0.055 0.000 1.912 3 H HN 0.642 nan 8.280 nan 0.000 0.573 4 S N 0.461 116.324 115.700 0.271 0.000 2.550 4 S HA 0.486 4.901 4.470 -0.091 0.000 0.270 4 S C -1.188 173.568 174.600 0.260 0.000 1.145 4 S CA -0.991 57.345 58.200 0.227 0.000 0.852 4 S CB 1.669 64.981 63.200 0.186 0.000 1.119 4 S HN 0.615 nan 8.310 nan 0.000 0.465 5 M N 2.407 122.168 119.600 0.268 0.000 2.364 5 M HA 0.678 5.104 4.480 -0.091 0.000 0.334 5 M C -1.218 175.250 176.300 0.279 0.000 1.107 5 M CA -0.397 55.094 55.300 0.319 0.000 0.988 5 M CB 1.353 34.179 32.600 0.376 0.000 1.673 5 M HN 0.748 nan 8.290 nan 0.000 0.441 6 R N 3.155 123.811 120.500 0.260 0.000 2.744 6 R HA 0.507 4.792 4.340 -0.091 0.000 0.279 6 R C -2.078 174.187 176.300 -0.058 0.000 0.977 6 R CA -0.557 55.609 56.100 0.110 0.000 0.906 6 R CB 1.907 32.342 30.300 0.225 0.000 1.197 6 R HN 0.734 nan 8.270 nan 0.000 0.463 7 Y N 0.998 121.115 120.300 -0.305 0.000 2.409 7 Y HA 0.489 4.981 4.550 -0.097 0.000 0.343 7 Y C -0.450 175.244 175.900 -0.343 0.000 0.973 7 Y CA -0.626 57.346 58.100 -0.213 0.000 1.064 7 Y CB 1.798 40.001 38.460 -0.429 0.000 1.207 7 Y HN 0.362 nan 8.280 nan 0.000 0.452 8 F N 3.226 123.330 119.950 0.255 0.000 2.430 8 F HA 0.362 4.834 4.527 -0.093 0.000 0.362 8 F C -1.128 174.833 175.800 0.268 0.000 1.103 8 F CA -1.227 56.905 58.000 0.220 0.000 1.045 8 F CB 0.402 39.498 39.000 0.160 0.000 1.276 8 F HN 0.311 nan 8.300 nan 0.000 0.444 9 Y N 1.399 121.747 120.300 0.079 0.000 2.327 9 Y HA 0.441 4.940 4.550 -0.085 0.000 0.336 9 Y C 0.536 176.304 175.900 -0.220 0.000 1.035 9 Y CA -1.211 56.798 58.100 -0.152 0.000 1.165 9 Y CB 1.362 39.820 38.460 -0.004 0.000 1.181 9 Y HN 0.346 nan 8.280 nan 0.000 0.494 10 T N 3.358 117.726 114.554 -0.309 0.000 2.833 10 T HA 0.645 4.940 4.350 -0.091 0.000 0.297 10 T C -0.487 174.022 174.700 -0.318 0.000 1.015 10 T CA -0.685 61.284 62.100 -0.218 0.000 0.963 10 T CB 0.603 69.394 68.868 -0.128 0.000 0.955 10 T HN 0.645 nan 8.240 nan 0.000 0.449 11 A N 5.044 127.759 122.820 -0.176 0.000 2.511 11 A HA 0.659 4.924 4.320 -0.091 0.000 0.340 11 A C -0.011 177.601 177.584 0.047 0.000 1.396 11 A CA -0.623 51.384 52.037 -0.050 0.000 0.887 11 A CB 0.191 19.177 19.000 -0.025 0.000 1.145 11 A HN 0.828 nan 8.150 nan 0.000 0.497 12 M N 2.533 122.149 119.600 0.027 0.000 2.342 12 M HA 0.461 4.887 4.480 -0.091 0.000 0.332 12 M C 0.315 176.649 176.300 0.056 0.000 1.166 12 M CA -0.138 55.180 55.300 0.029 0.000 1.086 12 M CB 1.465 34.059 32.600 -0.010 0.000 1.541 12 M HN 0.725 nan 8.290 nan 0.000 0.462 13 S N 3.803 119.529 115.700 0.044 0.000 2.578 13 S HA 0.651 5.066 4.470 -0.091 0.000 0.301 13 S C -0.805 173.791 174.600 -0.006 0.000 1.091 13 S CA -1.024 57.200 58.200 0.041 0.000 1.032 13 S CB 1.737 64.979 63.200 0.070 0.000 1.064 13 S HN 0.795 nan 8.310 nan 0.000 0.508 14 R N 1.578 122.078 120.500 -0.001 0.000 2.320 14 R HA 0.343 4.628 4.340 -0.091 0.000 0.319 14 R C -1.804 174.482 176.300 -0.023 0.000 0.969 14 R CA -1.959 54.130 56.100 -0.018 0.000 0.857 14 R CB 1.308 31.603 30.300 -0.007 0.000 1.160 14 R HN 0.581 nan 8.270 nan 0.000 0.491 15 P HA -0.130 nan 4.420 nan 0.000 0.216 15 P C 0.806 178.091 177.300 -0.024 0.000 1.153 15 P CA 0.842 63.918 63.100 -0.039 0.000 0.848 15 P CB 0.296 31.961 31.700 -0.059 0.000 0.787 16 G N 0.039 108.825 108.800 -0.025 0.000 2.570 16 G HA2 0.146 4.051 3.960 -0.091 0.000 0.276 16 G HA3 0.146 4.051 3.960 -0.091 0.000 0.276 16 G C -0.317 174.576 174.900 -0.012 0.000 1.346 16 G CA -0.640 44.450 45.100 -0.018 0.000 1.034 16 G HN 0.140 nan 8.290 nan 0.000 0.512 17 R N -0.293 120.201 120.500 -0.010 0.000 2.442 17 R HA 0.491 4.776 4.340 -0.091 0.000 0.291 17 R C 0.442 176.738 176.300 -0.006 0.000 1.069 17 R CA 1.106 57.203 56.100 -0.006 0.000 1.022 17 R CB -0.100 30.195 30.300 -0.007 0.000 0.976 17 R HN 1.222 nan 8.270 nan 0.000 0.443 18 G N 2.594 111.394 108.800 -0.001 0.000 2.381 18 G HA2 -0.141 3.764 3.960 -0.091 0.000 0.672 18 G HA3 -0.141 3.764 3.960 -0.091 0.000 0.672 18 G C -1.414 173.491 174.900 0.009 0.000 1.324 18 G CA -0.984 44.116 45.100 0.001 0.000 0.975 18 G HN 0.618 nan 8.290 nan 0.000 0.593 19 E N 1.004 121.212 120.200 0.013 0.000 2.398 19 E HA 0.371 4.666 4.350 -0.091 0.000 0.263 19 E C -2.036 174.584 176.600 0.034 0.000 1.046 19 E CA -1.042 55.374 56.400 0.026 0.000 0.908 19 E CB 0.527 30.245 29.700 0.030 0.000 0.963 19 E HN 0.304 nan 8.360 nan 0.000 0.431 20 P HA -0.036 nan 4.420 nan 0.000 0.267 20 P C -0.769 176.581 177.300 0.083 0.000 1.200 20 P CA 0.206 63.346 63.100 0.067 0.000 0.772 20 P CB 0.501 32.258 31.700 0.095 0.000 0.855 21 R N 2.665 123.208 120.500 0.072 0.000 2.368 21 R HA 0.507 4.792 4.340 -0.091 0.000 0.302 21 R C -1.395 174.982 176.300 0.128 0.000 1.002 21 R CA -0.590 55.551 56.100 0.068 0.000 0.929 21 R CB 0.305 30.608 30.300 0.004 0.000 1.073 21 R HN 0.388 nan 8.270 nan 0.000 0.464 22 F N 6.199 126.141 119.950 -0.012 0.000 2.460 22 F HA 0.496 4.964 4.527 -0.099 0.000 0.341 22 F C -1.197 174.578 175.800 -0.041 0.000 1.130 22 F CA -0.688 57.299 58.000 -0.022 0.000 0.962 22 F CB 0.921 39.948 39.000 0.045 0.000 1.171 22 F HN 0.340 nan 8.300 nan 0.000 0.436 23 I N 5.629 125.841 120.570 -0.596 0.000 2.474 23 I HA 0.745 4.860 4.170 -0.091 0.000 0.294 23 I C -0.572 175.090 176.117 -0.758 0.000 1.005 23 I CA -0.921 60.095 61.300 -0.473 0.000 1.113 23 I CB 1.880 39.710 38.000 -0.283 0.000 1.289 23 I HN 0.708 nan 8.210 nan 0.000 0.436 24 A N 5.712 128.213 122.820 -0.533 0.000 2.401 24 A HA 0.923 5.188 4.320 -0.091 0.000 0.310 24 A C -0.834 176.609 177.584 -0.234 0.000 1.075 24 A CA -0.575 51.176 52.037 -0.477 0.000 0.746 24 A CB 1.885 20.390 19.000 -0.825 0.000 1.277 24 A HN 0.595 nan 8.150 nan 0.000 0.425 25 V N -1.232 118.663 119.914 -0.032 0.000 3.007 25 V HA 0.998 5.063 4.120 -0.091 0.000 0.311 25 V C 0.014 176.064 176.094 -0.072 0.000 1.120 25 V CA -0.207 62.026 62.300 -0.110 0.000 0.980 25 V CB 1.551 33.270 31.823 -0.174 0.000 1.033 25 V HN 1.634 nan 8.190 nan 0.000 0.429 26 G N 0.923 109.412 108.800 -0.519 0.000 2.566 26 G HA2 0.708 4.613 3.960 -0.091 0.000 0.311 26 G HA3 0.708 4.613 3.960 -0.091 0.000 0.311 26 G C -2.031 172.393 174.900 -0.794 0.000 1.322 26 G CA -0.635 43.918 45.100 -0.911 0.000 0.969 26 G HN 0.683 nan 8.290 nan 0.000 0.490 27 Y N 0.601 120.902 120.300 0.001 0.000 2.462 27 Y HA 0.538 5.038 4.550 -0.083 0.000 0.346 27 Y C -0.143 176.072 175.900 0.524 0.000 0.976 27 Y CA -0.848 57.455 58.100 0.337 0.000 1.044 27 Y CB 3.063 41.695 38.460 0.286 0.000 1.230 27 Y HN 0.354 nan 8.280 nan 0.000 0.455 28 V N 4.597 124.930 119.914 0.699 0.000 2.350 28 V HA 0.254 4.319 4.120 -0.091 0.000 0.285 28 V C -0.364 175.992 176.094 0.436 0.000 1.014 28 V CA -0.833 61.734 62.300 0.445 0.000 0.831 28 V CB 0.644 32.604 31.823 0.228 0.000 1.000 28 V HN 0.992 nan 8.190 nan 0.000 0.433 29 D N 3.585 124.203 120.400 0.362 0.000 3.417 29 D HA -0.244 4.341 4.640 -0.091 0.000 0.163 29 D C 0.417 176.903 176.300 0.310 0.000 1.070 29 D CA 1.632 55.808 54.000 0.293 0.000 1.047 29 D CB -0.278 40.705 40.800 0.305 0.000 0.514 29 D HN 0.662 nan 8.370 nan 0.000 0.532 30 D N 0.771 121.371 120.400 0.333 0.000 2.538 30 D HA 0.190 4.775 4.640 -0.091 0.000 0.234 30 D C -0.329 176.399 176.300 0.713 0.000 1.191 30 D CA 0.464 54.692 54.000 0.381 0.000 0.828 30 D CB -0.121 40.772 40.800 0.155 0.000 0.981 30 D HN 0.064 nan 8.370 nan 0.000 0.490 31 T N 0.656 115.637 114.554 0.712 0.000 2.864 31 T HA 0.169 4.464 4.350 -0.091 0.000 0.299 31 T C -0.006 175.054 174.700 0.600 0.000 1.011 31 T CA -0.599 61.872 62.100 0.618 0.000 0.975 31 T CB 2.319 71.494 68.868 0.511 0.000 0.962 31 T HN -0.019 nan 8.240 nan 0.000 0.448 32 Q N 2.026 122.013 119.800 0.312 0.000 2.421 32 Q HA 0.350 4.635 4.340 -0.091 0.000 0.255 32 Q C -0.092 175.933 176.000 0.040 0.000 1.013 32 Q CA 0.141 55.823 55.803 -0.201 0.000 0.895 32 Q CB 0.362 28.832 28.738 -0.447 0.000 1.271 32 Q HN 0.825 nan 8.270 nan 0.000 0.460 33 F N 0.414 120.227 119.950 -0.229 0.000 2.964 33 F HA 0.461 4.935 4.527 -0.088 0.000 0.371 33 F C -0.831 174.860 175.800 -0.181 0.000 1.026 33 F CA -0.518 57.290 58.000 -0.320 0.000 1.106 33 F CB 0.630 39.302 39.000 -0.547 0.000 1.135 33 F HN 0.255 nan 8.300 nan 0.000 0.557 34 V N 2.431 121.954 119.914 -0.652 0.000 3.048 34 V HA 0.700 4.765 4.120 -0.091 0.000 0.303 34 V C -1.429 174.515 176.094 -0.249 0.000 1.214 34 V CA -0.728 61.398 62.300 -0.290 0.000 0.984 34 V CB 2.464 34.179 31.823 -0.179 0.000 1.054 34 V HN 0.531 nan 8.190 nan 0.000 0.430 35 R N 4.343 124.801 120.500 -0.071 0.000 2.740 35 R HA 0.787 5.072 4.340 -0.091 0.000 0.273 35 R C -2.317 173.987 176.300 0.008 0.000 0.998 35 R CA -0.631 55.409 56.100 -0.101 0.000 0.900 35 R CB 2.274 32.494 30.300 -0.134 0.000 1.223 35 R HN 0.646 nan 8.270 nan 0.000 0.466 36 F N 1.425 121.209 119.950 -0.276 0.000 2.604 36 F HA 0.417 4.900 4.527 -0.073 0.000 0.316 36 F C -1.924 173.752 175.800 -0.206 0.000 1.136 36 F CA -0.592 57.263 58.000 -0.242 0.000 0.989 36 F CB 2.417 41.133 39.000 -0.474 0.000 1.258 36 F HN 0.689 nan 8.300 nan 0.000 0.451 37 D N 2.696 122.595 120.400 -0.835 0.000 2.686 37 D HA 0.183 4.768 4.640 -0.091 0.000 0.249 37 D C 0.433 176.348 176.300 -0.642 0.000 1.260 37 D CA 0.148 53.834 54.000 -0.523 0.000 0.910 37 D CB 2.261 42.870 40.800 -0.318 0.000 1.323 37 D HN 0.561 nan 8.370 nan 0.000 0.561 38 S N 2.639 118.157 115.700 -0.303 0.000 2.423 38 S HA -0.151 4.264 4.470 -0.091 0.000 0.231 38 S C 1.254 175.789 174.600 -0.108 0.000 1.014 38 S CA 0.887 59.012 58.200 -0.126 0.000 0.965 38 S CB 0.093 63.383 63.200 0.151 0.000 0.785 38 S HN 0.370 nan 8.310 nan 0.000 0.495 39 D N 2.685 123.019 120.400 -0.110 0.000 2.133 39 D HA 0.093 4.678 4.640 -0.091 0.000 0.195 39 D C 1.208 177.453 176.300 -0.091 0.000 0.997 39 D CA 1.220 55.171 54.000 -0.082 0.000 0.840 39 D CB -0.826 39.925 40.800 -0.083 0.000 0.947 39 D HN 0.673 nan 8.370 nan 0.000 0.452 40 A N 0.005 122.745 122.820 -0.134 0.000 2.536 40 A HA 0.290 4.555 4.320 -0.091 0.000 0.234 40 A C 1.647 179.181 177.584 -0.083 0.000 1.076 40 A CA 0.684 52.651 52.037 -0.117 0.000 0.769 40 A CB 0.115 19.022 19.000 -0.156 0.000 1.020 40 A HN 0.203 nan 8.150 nan 0.000 0.508 41 A N 0.967 123.749 122.820 -0.063 0.000 1.865 41 A HA 0.092 4.357 4.320 -0.091 0.000 0.217 41 A C 1.382 178.947 177.584 -0.031 0.000 1.191 41 A CA 1.987 54.000 52.037 -0.040 0.000 0.623 41 A CB -0.764 18.215 19.000 -0.034 0.000 0.826 41 A HN 1.842 nan 8.150 nan 0.000 0.444 42 S N 0.060 115.740 115.700 -0.034 0.000 2.399 42 S HA 0.556 4.972 4.470 -0.091 0.000 0.215 42 S C -3.033 171.553 174.600 -0.023 0.000 1.456 42 S CA -1.578 56.614 58.200 -0.014 0.000 1.199 42 S CB 0.773 63.972 63.200 -0.002 0.000 1.063 42 S HN 0.124 nan 8.310 nan 0.000 0.476 43 P HA 0.316 nan 4.420 nan 0.000 0.263 43 P C -0.365 176.961 177.300 0.043 0.000 1.195 43 P CA 0.093 63.109 63.100 -0.141 0.000 0.762 43 P CB 0.325 31.904 31.700 -0.202 0.000 0.799 44 R N 1.320 121.818 120.500 -0.004 0.000 2.604 44 R HA 0.379 4.664 4.340 -0.091 0.000 0.281 44 R C -0.528 175.946 176.300 0.290 0.000 1.020 44 R CA -0.563 55.659 56.100 0.204 0.000 0.899 44 R CB 1.380 31.733 30.300 0.087 0.000 1.205 44 R HN 0.297 nan 8.270 nan 0.000 0.450 45 T N 2.651 117.542 114.554 0.562 0.000 2.908 45 T HA 0.062 4.357 4.350 -0.091 0.000 0.301 45 T C -0.216 174.661 174.700 0.294 0.000 1.019 45 T CA 0.319 62.774 62.100 0.591 0.000 1.152 45 T CB 0.278 69.595 68.868 0.748 0.000 0.966 45 T HN 0.414 nan 8.240 nan 0.000 0.540 46 E N 3.570 123.881 120.200 0.186 0.000 2.256 46 E HA 0.382 4.677 4.350 -0.091 0.000 0.267 46 E C -2.489 174.113 176.600 0.003 0.000 0.892 46 E CA -2.413 53.944 56.400 -0.072 0.000 0.775 46 E CB 1.905 31.549 29.700 -0.092 0.000 1.207 46 E HN 0.351 nan 8.360 nan 0.000 0.420 47 P HA 0.245 nan 4.420 nan 0.000 0.282 47 P C -0.455 176.812 177.300 -0.056 0.000 1.249 47 P CA -0.521 62.605 63.100 0.044 0.000 0.806 47 P CB 0.958 32.639 31.700 -0.032 0.000 0.984 48 R N 0.683 121.138 120.500 -0.075 0.000 2.615 48 R HA 0.617 4.903 4.340 -0.091 0.000 0.448 48 R C -0.344 175.863 176.300 -0.156 0.000 1.009 48 R CA -0.346 55.682 56.100 -0.120 0.000 1.111 48 R CB 0.582 30.798 30.300 -0.139 0.000 1.461 48 R HN 0.599 nan 8.270 nan 0.000 0.587 49 A N 0.495 123.164 122.820 -0.252 0.000 2.589 49 A HA 0.594 4.859 4.320 -0.091 0.000 0.296 49 A C -2.432 174.897 177.584 -0.426 0.000 1.062 49 A CA -1.000 50.791 52.037 -0.410 0.000 0.686 49 A CB 1.836 20.327 19.000 -0.849 0.000 1.282 49 A HN -0.157 nan 8.150 nan 0.000 0.404 50 P HA -0.123 nan 4.420 nan 0.000 0.215 50 P C 1.485 178.761 177.300 -0.041 0.000 1.153 50 P CA 1.791 64.847 63.100 -0.073 0.000 0.853 50 P CB -0.084 31.653 31.700 0.061 0.000 0.788 51 W N -0.705 120.624 121.300 0.048 0.000 2.402 51 W HA 0.003 4.619 4.660 -0.073 0.000 0.286 51 W C 1.545 178.099 176.519 0.058 0.000 1.221 51 W CA 0.138 57.509 57.345 0.043 0.000 1.257 51 W CB -1.737 27.736 29.460 0.022 0.000 1.120 51 W HN -0.102 nan 8.180 nan 0.000 0.551 52 I N 1.992 122.365 120.570 -0.329 0.000 2.676 52 I HA -0.171 3.944 4.170 -0.091 0.000 0.259 52 I C 2.213 178.386 176.117 0.094 0.000 1.194 52 I CA 1.344 62.539 61.300 -0.175 0.000 1.473 52 I CB -0.451 37.330 38.000 -0.365 0.000 1.096 52 I HN -0.055 nan 8.210 nan 0.000 0.443 53 E N -0.232 120.024 120.200 0.093 0.000 2.338 53 E HA -0.242 4.054 4.350 -0.091 0.000 0.197 53 E C 1.901 178.616 176.600 0.192 0.000 1.007 53 E CA 0.589 57.095 56.400 0.178 0.000 0.849 53 E CB -0.074 29.667 29.700 0.068 0.000 0.774 53 E HN 0.661 nan 8.360 nan 0.000 0.506 54 Q N 0.692 120.581 119.800 0.148 0.000 2.226 54 Q HA -0.095 4.190 4.340 -0.091 0.000 0.204 54 Q C 0.297 176.371 176.000 0.123 0.000 0.975 54 Q CA 0.679 56.560 55.803 0.129 0.000 0.866 54 Q CB 0.131 28.945 28.738 0.127 0.000 0.915 54 Q HN 0.208 nan 8.270 nan 0.000 0.440 55 E N 0.766 121.015 120.200 0.081 0.000 2.373 55 E HA 0.167 4.462 4.350 -0.091 0.000 0.267 55 E C 0.259 176.959 176.600 0.167 0.000 1.032 55 E CA 0.081 56.463 56.400 -0.031 0.000 0.889 55 E CB 0.494 29.822 29.700 -0.621 0.000 0.984 55 E HN 0.194 nan 8.360 nan 0.000 0.425 56 G N 2.286 111.188 108.800 0.170 0.000 2.684 56 G HA2 0.130 4.035 3.960 -0.091 0.000 0.255 56 G HA3 0.130 4.035 3.960 -0.091 0.000 0.255 56 G C -1.594 173.534 174.900 0.380 0.000 1.219 56 G CA -0.884 44.364 45.100 0.247 0.000 0.901 56 G HN 0.298 nan 8.290 nan 0.000 0.548 57 P HA -0.037 nan 4.420 nan 0.000 0.219 57 P C 1.475 178.977 177.300 0.336 0.000 1.150 57 P CA 1.107 64.454 63.100 0.412 0.000 0.814 57 P CB 0.238 32.084 31.700 0.244 0.000 0.787 58 E N -1.177 119.162 120.200 0.231 0.000 2.118 58 E HA -0.254 4.041 4.350 -0.091 0.000 0.195 58 E C 1.931 178.614 176.600 0.140 0.000 0.992 58 E CA 0.874 57.372 56.400 0.164 0.000 0.804 58 E CB -0.562 29.219 29.700 0.135 0.000 0.741 58 E HN 0.194 nan 8.360 nan 0.000 0.458 59 Y N -0.361 119.943 120.300 0.006 0.000 2.114 59 Y HA -0.281 4.210 4.550 -0.099 0.000 0.282 59 Y C 1.611 177.372 175.900 -0.231 0.000 1.165 59 Y CA 2.330 60.328 58.100 -0.170 0.000 1.148 59 Y CB -0.549 37.728 38.460 -0.306 0.000 0.972 59 Y HN 0.141 nan 8.280 nan 0.000 0.504 60 W N 0.664 122.103 121.300 0.233 0.000 2.402 60 W HA -0.116 4.523 4.660 -0.036 0.000 0.286 60 W C 2.087 178.621 176.519 0.024 0.000 1.221 60 W CA 0.842 58.266 57.345 0.131 0.000 1.257 60 W CB -0.295 29.288 29.460 0.205 0.000 1.120 60 W HN 0.077 nan 8.180 nan 0.000 0.551 61 D N -0.059 120.464 120.400 0.204 0.000 2.097 61 D HA -0.161 4.425 4.640 -0.091 0.000 0.197 61 D C 2.000 178.279 176.300 -0.035 0.000 0.984 61 D CA 1.274 55.329 54.000 0.092 0.000 0.826 61 D CB -0.578 40.273 40.800 0.086 0.000 0.973 61 D HN 0.083 nan 8.370 nan 0.000 0.460 62 R N 0.706 121.141 120.500 -0.108 0.000 2.091 62 R HA -0.101 4.184 4.340 -0.091 0.000 0.238 62 R C 1.913 177.994 176.300 -0.365 0.000 1.136 62 R CA 1.472 57.440 56.100 -0.220 0.000 0.959 62 R CB -0.045 30.110 30.300 -0.241 0.000 0.856 62 R HN 0.222 nan 8.270 nan 0.000 0.437 63 N N -1.123 117.314 118.700 -0.438 0.000 2.080 63 N HA -0.127 4.559 4.740 -0.091 0.000 0.189 63 N C 1.516 176.733 175.510 -0.487 0.000 1.036 63 N CA 1.940 54.651 53.050 -0.565 0.000 0.846 63 N CB -0.138 38.140 38.487 -0.348 0.000 1.015 63 N HN 0.270 nan 8.380 nan 0.000 0.423 64 T N 1.410 115.897 114.554 -0.112 0.000 2.652 64 T HA -0.137 4.158 4.350 -0.091 0.000 0.267 64 T C 2.124 176.733 174.700 -0.152 0.000 1.039 64 T CA 1.348 63.450 62.100 0.003 0.000 1.153 64 T CB -0.461 68.516 68.868 0.182 0.000 0.863 64 T HN 0.316 nan 8.240 nan 0.000 0.428 65 A N 1.138 123.870 122.820 -0.146 0.000 1.917 65 A HA -0.101 4.164 4.320 -0.091 0.000 0.219 65 A C 2.331 179.761 177.584 -0.257 0.000 1.182 65 A CA 1.502 53.446 52.037 -0.156 0.000 0.633 65 A CB -0.936 17.990 19.000 -0.123 0.000 0.819 65 A HN 0.533 nan 8.150 nan 0.000 0.448 66 I N -1.753 118.572 120.570 -0.408 0.000 2.142 66 I HA -0.256 3.859 4.170 -0.091 0.000 0.240 66 I C 2.232 178.056 176.117 -0.489 0.000 1.078 66 I CA 1.465 62.467 61.300 -0.496 0.000 1.343 66 I CB -0.356 37.217 38.000 -0.712 0.000 1.046 66 I HN 0.318 nan 8.210 nan 0.000 0.405 67 F N 0.999 120.639 119.950 -0.516 0.000 2.206 67 F HA -0.101 4.369 4.527 -0.094 0.000 0.298 67 F C 2.404 177.757 175.800 -0.745 0.000 1.090 67 F CA 0.990 58.499 58.000 -0.819 0.000 1.323 67 F CB -0.870 37.197 39.000 -1.554 0.000 1.028 67 F HN -0.093 nan 8.300 nan 0.000 0.492 68 K N 0.199 120.410 120.400 -0.316 0.000 2.063 68 K HA -0.153 4.113 4.320 -0.091 0.000 0.208 68 K C 2.323 178.839 176.600 -0.139 0.000 1.048 68 K CA 1.295 57.521 56.287 -0.101 0.000 0.928 68 K CB -0.506 31.989 32.500 -0.007 0.000 0.713 68 K HN 0.240 nan 8.250 nan 0.000 0.442 69 A N 2.129 124.845 122.820 -0.173 0.000 1.873 69 A HA -0.178 4.087 4.320 -0.091 0.000 0.215 69 A C 1.827 179.308 177.584 -0.171 0.000 1.186 69 A CA 1.485 53.435 52.037 -0.145 0.000 0.616 69 A CB -0.503 18.414 19.000 -0.139 0.000 0.823 69 A HN 0.244 nan 8.150 nan 0.000 0.442 70 N N -0.003 118.551 118.700 -0.244 0.000 2.137 70 N HA -0.135 4.551 4.740 -0.091 0.000 0.190 70 N C 1.734 176.983 175.510 -0.436 0.000 1.017 70 N CA 1.971 54.870 53.050 -0.252 0.000 0.859 70 N CB -0.864 37.449 38.487 -0.291 0.000 1.002 70 N HN 0.519 nan 8.380 nan 0.000 0.428 71 T N 2.174 116.310 114.554 -0.698 0.000 2.684 71 T HA -0.123 4.172 4.350 -0.091 0.000 0.267 71 T C 1.891 176.558 174.700 -0.056 0.000 1.036 71 T CA 1.119 62.983 62.100 -0.394 0.000 1.148 71 T CB -0.094 68.704 68.868 -0.118 0.000 0.863 71 T HN 0.294 nan 8.240 nan 0.000 0.436 72 Q N 1.070 120.835 119.800 -0.058 0.000 2.046 72 Q HA -0.044 4.242 4.340 -0.091 0.000 0.200 72 Q C 2.535 178.538 176.000 0.006 0.000 0.975 72 Q CA 1.534 57.332 55.803 -0.008 0.000 0.836 72 Q CB -1.273 27.451 28.738 -0.023 0.000 0.896 72 Q HN 0.611 nan 8.270 nan 0.000 0.428 73 T N -0.850 113.688 114.554 -0.027 0.000 3.163 73 T HA -0.032 4.263 4.350 -0.091 0.000 0.260 73 T C 1.231 175.883 174.700 -0.081 0.000 1.156 73 T CA 0.613 62.678 62.100 -0.058 0.000 1.072 73 T CB -0.248 68.557 68.868 -0.105 0.000 0.937 73 T HN 0.219 nan 8.240 nan 0.000 0.528 74 Y N 0.591 120.912 120.300 0.034 0.000 2.503 74 Y HA 0.320 4.816 4.550 -0.089 0.000 0.277 74 Y C 2.635 178.599 175.900 0.107 0.000 1.102 74 Y CA -0.333 57.840 58.100 0.121 0.000 1.261 74 Y CB 0.164 38.769 38.460 0.242 0.000 1.096 74 Y HN -0.012 nan 8.280 nan 0.000 0.546 75 R N 0.471 121.095 120.500 0.207 0.000 2.083 75 R HA -0.241 4.045 4.340 -0.091 0.000 0.237 75 R C 2.146 178.499 176.300 0.088 0.000 1.137 75 R CA 2.113 58.294 56.100 0.135 0.000 0.951 75 R CB -0.255 30.100 30.300 0.090 0.000 0.851 75 R HN 0.379 nan 8.270 nan 0.000 0.434 76 E N -0.045 120.185 120.200 0.049 0.000 2.058 76 E HA -0.187 4.108 4.350 -0.091 0.000 0.194 76 E C 1.807 178.408 176.600 0.001 0.000 0.997 76 E CA 1.652 58.059 56.400 0.011 0.000 0.801 76 E CB 0.053 29.747 29.700 -0.010 0.000 0.746 76 E HN 0.177 nan 8.360 nan 0.000 0.450 77 S N 0.470 116.176 115.700 0.010 0.000 2.370 77 S HA -0.143 4.272 4.470 -0.091 0.000 0.226 77 S C 1.924 176.546 174.600 0.037 0.000 1.033 77 S CA 0.979 59.179 58.200 0.001 0.000 1.011 77 S CB -0.226 62.943 63.200 -0.052 0.000 0.852 77 S HN 0.257 nan 8.310 nan 0.000 0.457 78 L N 0.816 122.112 121.223 0.121 0.000 2.046 78 L HA -0.153 4.132 4.340 -0.091 0.000 0.208 78 L C 2.693 179.608 176.870 0.075 0.000 1.077 78 L CA 1.331 56.259 54.840 0.147 0.000 0.747 78 L CB -0.421 41.754 42.059 0.193 0.000 0.896 78 L HN 0.222 nan 8.230 nan 0.000 0.432 79 R N 0.232 120.751 120.500 0.031 0.000 2.082 79 R HA -0.193 4.092 4.340 -0.091 0.000 0.234 79 R C 2.062 178.291 176.300 -0.118 0.000 1.136 79 R CA 2.279 58.368 56.100 -0.017 0.000 0.935 79 R CB -0.676 29.608 30.300 -0.026 0.000 0.842 79 R HN 0.495 nan 8.270 nan 0.000 0.430 80 N N 0.210 118.787 118.700 -0.205 0.000 2.137 80 N HA -0.193 4.492 4.740 -0.091 0.000 0.190 80 N C 1.538 176.592 175.510 -0.759 0.000 1.017 80 N CA 0.910 53.662 53.050 -0.498 0.000 0.859 80 N CB -0.134 38.096 38.487 -0.428 0.000 1.002 80 N HN 0.015 nan 8.380 nan 0.000 0.428 81 L N 1.000 122.019 121.223 -0.339 0.000 2.072 81 L HA -0.022 4.263 4.340 -0.091 0.000 0.205 81 L C 2.351 179.215 176.870 -0.009 0.000 1.079 81 L CA 1.340 56.082 54.840 -0.162 0.000 0.752 81 L CB -0.621 41.216 42.059 -0.370 0.000 0.906 81 L HN 0.104 nan 8.230 nan 0.000 0.436 82 R N -0.634 119.877 120.500 0.018 0.000 2.159 82 R HA -0.156 4.130 4.340 -0.091 0.000 0.237 82 R C 2.046 178.386 176.300 0.068 0.000 1.131 82 R CA 1.321 57.482 56.100 0.102 0.000 0.982 82 R CB -0.372 30.011 30.300 0.139 0.000 0.868 82 R HN 0.486 nan 8.270 nan 0.000 0.453 83 G N -0.788 107.978 108.800 -0.058 0.000 2.408 83 G HA2 -0.211 3.694 3.960 -0.091 0.000 0.213 83 G HA3 -0.211 3.694 3.960 -0.091 0.000 0.213 83 G C 0.851 175.736 174.900 -0.025 0.000 1.177 83 G CA 0.128 45.177 45.100 -0.085 0.000 0.802 83 G HN 0.249 nan 8.290 nan 0.000 0.533 84 Y N 0.099 120.389 120.300 -0.016 0.000 2.151 84 Y HA -0.094 4.401 4.550 -0.092 0.000 0.284 84 Y C 1.998 177.792 175.900 -0.178 0.000 1.166 84 Y CA 0.496 58.521 58.100 -0.125 0.000 1.163 84 Y CB -0.700 37.639 38.460 -0.201 0.000 0.974 84 Y HN 0.311 nan 8.280 nan 0.000 0.511 85 Y N -0.083 120.284 120.300 0.111 0.000 2.493 85 Y HA 0.117 4.612 4.550 -0.091 0.000 0.275 85 Y C 0.626 176.565 175.900 0.064 0.000 1.183 85 Y CA -0.385 57.764 58.100 0.083 0.000 1.258 85 Y CB -0.413 38.103 38.460 0.093 0.000 1.108 85 Y HN 0.066 nan 8.280 nan 0.000 0.521 86 N N 0.657 119.452 118.700 0.159 0.000 2.681 86 N HA -0.261 4.424 4.740 -0.091 0.000 0.250 86 N C -0.453 175.132 175.510 0.125 0.000 1.133 86 N CA 0.908 54.024 53.050 0.111 0.000 0.732 86 N CB -1.202 37.335 38.487 0.083 0.000 1.107 86 N HN 0.526 nan 8.380 nan 0.000 0.559 87 Q N 0.193 120.090 119.800 0.162 0.000 2.332 87 Q HA 0.308 4.593 4.340 -0.091 0.000 0.263 87 Q C 0.700 176.789 176.000 0.149 0.000 0.979 87 Q CA -0.036 55.870 55.803 0.172 0.000 0.885 87 Q CB 0.733 29.598 28.738 0.212 0.000 1.218 87 Q HN 0.421 nan 8.270 nan 0.000 0.405 88 S N 1.247 117.025 115.700 0.130 0.000 2.655 88 S HA 0.096 4.511 4.470 -0.091 0.000 0.265 88 S C 0.579 175.237 174.600 0.096 0.000 1.240 88 S CA -0.702 57.553 58.200 0.093 0.000 0.986 88 S CB 0.795 64.034 63.200 0.065 0.000 0.985 88 S HN 0.688 nan 8.310 nan 0.000 0.562 89 E N 0.287 120.522 120.200 0.060 0.000 2.409 89 E HA -0.039 4.256 4.350 -0.091 0.000 0.198 89 E C 2.113 178.721 176.600 0.012 0.000 1.024 89 E CA 0.708 57.133 56.400 0.041 0.000 0.861 89 E CB -0.428 29.289 29.700 0.028 0.000 0.788 89 E HN 0.716 nan 8.360 nan 0.000 0.521 90 A N 1.359 124.187 122.820 0.013 0.000 1.883 90 A HA -0.064 4.202 4.320 -0.091 0.000 0.217 90 A C 1.589 179.140 177.584 -0.055 0.000 1.186 90 A CA 1.522 53.552 52.037 -0.010 0.000 0.624 90 A CB -0.817 18.186 19.000 0.004 0.000 0.822 90 A HN 0.305 nan 8.150 nan 0.000 0.444 91 G N -1.497 107.247 108.800 -0.093 0.000 2.547 91 G HA2 0.441 4.346 3.960 -0.091 0.000 0.291 91 G HA3 0.441 4.346 3.960 -0.091 0.000 0.291 91 G C -0.145 174.503 174.900 -0.420 0.000 1.211 91 G CA 0.457 45.416 45.100 -0.235 0.000 0.950 91 G HN 0.412 nan 8.290 nan 0.000 0.504 92 S N -0.834 114.592 115.700 -0.458 0.000 2.565 92 S HA 0.638 5.054 4.470 -0.091 0.000 0.290 92 S C -0.868 173.352 174.600 -0.634 0.000 1.150 92 S CA -0.753 57.198 58.200 -0.415 0.000 1.058 92 S CB 0.541 63.624 63.200 -0.195 0.000 1.032 92 S HN 0.567 nan 8.310 nan 0.000 0.510 93 H N 2.421 121.455 119.070 -0.061 0.000 2.930 93 H HA 0.491 4.992 4.556 -0.092 0.000 0.371 93 H C -0.961 174.318 175.328 -0.082 0.000 1.169 93 H CA -0.631 55.333 56.048 -0.140 0.000 1.157 93 H CB 1.264 30.954 29.762 -0.120 0.000 1.789 93 H HN 0.558 nan 8.280 nan 0.000 0.547 94 I N 3.380 123.943 120.570 -0.011 0.000 2.447 94 I HA 0.321 4.437 4.170 -0.091 0.000 0.287 94 I C -0.014 176.147 176.117 0.073 0.000 1.023 94 I CA -0.577 60.740 61.300 0.027 0.000 1.083 94 I CB 1.825 39.821 38.000 -0.007 0.000 1.245 94 I HN 0.260 nan 8.210 nan 0.000 0.434 95 I N 5.839 126.514 120.570 0.175 0.000 2.342 95 I HA 0.286 4.401 4.170 -0.091 0.000 0.291 95 I C -0.079 176.133 176.117 0.160 0.000 1.010 95 I CA -0.204 61.236 61.300 0.234 0.000 1.308 95 I CB 0.786 39.005 38.000 0.364 0.000 1.400 95 I HN 0.560 nan 8.210 nan 0.000 0.488 96 Q N 6.195 126.100 119.800 0.174 0.000 2.333 96 Q HA 0.561 4.846 4.340 -0.091 0.000 0.267 96 Q C -0.749 175.381 176.000 0.216 0.000 1.012 96 Q CA -0.794 55.105 55.803 0.160 0.000 0.824 96 Q CB 2.881 31.703 28.738 0.141 0.000 1.290 96 Q HN 0.494 nan 8.270 nan 0.000 0.449 97 R N 2.827 123.461 120.500 0.222 0.000 2.686 97 R HA 0.627 4.912 4.340 -0.091 0.000 0.283 97 R C -1.553 174.816 176.300 0.116 0.000 0.978 97 R CA -0.629 55.607 56.100 0.227 0.000 0.897 97 R CB 1.564 32.040 30.300 0.293 0.000 1.192 97 R HN 0.706 nan 8.270 nan 0.000 0.457 98 M N 5.386 125.032 119.600 0.078 0.000 2.134 98 M HA 0.257 4.682 4.480 -0.091 0.000 0.249 98 M C -2.069 174.225 176.300 -0.010 0.000 0.955 98 M CA -0.677 54.530 55.300 -0.155 0.000 1.037 98 M CB 1.066 33.604 32.600 -0.103 0.000 2.110 98 M HN 0.654 nan 8.290 nan 0.000 0.449 99 Y N 1.738 121.971 120.300 -0.112 0.000 2.545 99 Y HA 1.036 5.531 4.550 -0.092 0.000 0.348 99 Y C -0.365 175.638 175.900 0.172 0.000 1.002 99 Y CA -0.438 57.699 58.100 0.060 0.000 1.039 99 Y CB 1.692 40.191 38.460 0.065 0.000 1.271 99 Y HN 0.665 nan 8.280 nan 0.000 0.467 100 G N -0.389 108.647 108.800 0.393 0.000 2.317 100 G HA2 0.441 4.347 3.960 -0.091 0.000 0.293 100 G HA3 0.441 4.347 3.960 -0.091 0.000 0.293 100 G C -1.840 173.254 174.900 0.323 0.000 1.287 100 G CA -0.507 44.810 45.100 0.361 0.000 0.850 100 G HN 1.580 nan 8.290 nan 0.000 0.515 101 c N -0.517 118.239 118.600 0.260 0.000 2.686 101 c HA 0.823 5.338 4.570 -0.091 0.000 0.318 101 c C -1.240 172.955 174.090 0.174 0.000 1.160 101 c CA -1.287 55.148 56.329 0.177 0.000 1.396 101 c CB 1.187 43.755 42.510 0.096 0.000 1.924 101 c HN 0.678 nan 8.230 nan 0.000 0.471 102 D N 2.208 122.697 120.400 0.148 0.000 2.168 102 D HA 0.700 5.285 4.640 -0.091 0.000 0.246 102 D C -0.480 175.875 176.300 0.091 0.000 1.050 102 D CA -0.113 53.970 54.000 0.138 0.000 0.857 102 D CB 1.482 42.375 40.800 0.155 0.000 1.169 102 D HN 0.421 nan 8.370 nan 0.000 0.453 103 L N 1.516 122.799 121.223 0.099 0.000 2.317 103 L HA 0.567 4.852 4.340 -0.091 0.000 0.281 103 L C 1.193 178.096 176.870 0.054 0.000 1.024 103 L CA -0.465 54.421 54.840 0.076 0.000 0.810 103 L CB 1.562 43.684 42.059 0.104 0.000 1.240 103 L HN 0.457 nan 8.230 nan 0.000 0.427 104 G N 2.736 111.556 108.800 0.032 0.000 2.516 104 G HA2 0.349 4.254 3.960 -0.091 0.000 0.276 104 G HA3 0.349 4.254 3.960 -0.091 0.000 0.276 104 G C -1.811 173.097 174.900 0.014 0.000 1.390 104 G CA -0.382 44.727 45.100 0.013 0.000 1.050 104 G HN 0.581 nan 8.290 nan 0.000 0.519 105 P HA -0.027 nan 4.420 nan 0.000 0.220 105 P C 1.144 178.452 177.300 0.013 0.000 1.152 105 P CA 1.379 64.481 63.100 0.004 0.000 0.812 105 P CB 0.030 31.724 31.700 -0.009 0.000 0.792 106 D N 0.268 120.672 120.400 0.007 0.000 2.149 106 D HA -0.166 4.419 4.640 -0.091 0.000 0.194 106 D C 1.705 178.010 176.300 0.009 0.000 1.001 106 D CA 2.305 56.308 54.000 0.005 0.000 0.849 106 D CB -1.105 39.695 40.800 0.000 0.000 0.939 106 D HN 0.356 nan 8.370 nan 0.000 0.449 107 G N 0.009 108.819 108.800 0.016 0.000 2.421 107 G HA2 -0.190 3.715 3.960 -0.091 0.000 0.188 107 G HA3 -0.190 3.715 3.960 -0.091 0.000 0.188 107 G C 0.409 175.316 174.900 0.011 0.000 1.001 107 G CA 0.111 45.222 45.100 0.017 0.000 0.693 107 G HN 0.608 nan 8.290 nan 0.000 0.479 108 R N -0.165 120.339 120.500 0.006 0.000 2.875 108 R HA 0.779 5.064 4.340 -0.091 0.000 0.251 108 R C 0.146 176.450 176.300 0.006 0.000 1.123 108 R CA -0.869 55.231 56.100 0.001 0.000 1.064 108 R CB 1.087 31.381 30.300 -0.009 0.000 1.205 108 R HN 0.267 nan 8.270 nan 0.000 0.503 109 L N 2.741 123.963 121.223 -0.001 0.000 2.578 109 L HA -0.069 4.216 4.340 -0.091 0.000 0.279 109 L C 0.345 177.213 176.870 -0.003 0.000 1.227 109 L CA 0.058 54.898 54.840 0.000 0.000 0.900 109 L CB 0.484 42.534 42.059 -0.015 0.000 1.144 109 L HN 0.683 nan 8.230 nan 0.000 0.496 110 L N 5.176 126.402 121.223 0.006 0.000 2.062 110 L HA 0.238 4.523 4.340 -0.091 0.000 0.202 110 L C 0.977 177.833 176.870 -0.023 0.000 1.079 110 L CA 1.281 56.122 54.840 0.002 0.000 0.755 110 L CB -0.368 41.705 42.059 0.024 0.000 0.913 110 L HN 0.900 nan 8.230 nan 0.000 0.445 111 R N -2.314 118.160 120.500 -0.043 0.000 2.733 111 R HA 0.627 4.912 4.340 -0.091 0.000 0.272 111 R C -0.824 175.339 176.300 -0.229 0.000 1.029 111 R CA -0.597 55.418 56.100 -0.141 0.000 0.888 111 R CB 0.727 30.918 30.300 -0.181 0.000 1.251 111 R HN 0.034 nan 8.270 nan 0.000 0.464 112 G N 0.484 109.103 108.800 -0.301 0.000 2.452 112 G HA2 0.586 4.491 3.960 -0.091 0.000 0.324 112 G HA3 0.586 4.491 3.960 -0.091 0.000 0.324 112 G C -1.179 173.493 174.900 -0.381 0.000 1.214 112 G CA -0.524 44.438 45.100 -0.230 0.000 0.947 112 G HN 0.532 nan 8.290 nan 0.000 0.478 113 H N 0.811 119.949 119.070 0.113 0.000 2.622 113 H HA 0.480 4.981 4.556 -0.092 0.000 0.363 113 H C -1.444 173.989 175.328 0.175 0.000 1.151 113 H CA -0.568 55.551 56.048 0.118 0.000 1.184 113 H CB 3.262 33.085 29.762 0.102 0.000 1.643 113 H HN 0.467 nan 8.280 nan 0.000 0.531 114 D N 2.271 122.847 120.400 0.293 0.000 2.375 114 D HA 0.123 4.708 4.640 -0.091 0.000 0.241 114 D C -1.014 175.486 176.300 0.333 0.000 1.361 114 D CA -0.332 53.852 54.000 0.307 0.000 0.995 114 D CB 1.451 42.410 40.800 0.264 0.000 1.312 114 D HN 0.535 nan 8.370 nan 0.000 0.576 115 Q N 1.218 121.195 119.800 0.295 0.000 2.340 115 Q HA 0.551 4.836 4.340 -0.091 0.000 0.268 115 Q C -0.865 175.306 176.000 0.285 0.000 1.031 115 Q CA -0.820 55.150 55.803 0.278 0.000 0.804 115 Q CB 2.611 31.472 28.738 0.204 0.000 1.286 115 Q HN 0.180 nan 8.270 nan 0.000 0.448 116 S N 0.767 116.662 115.700 0.324 0.000 2.566 116 S HA 0.874 5.289 4.470 -0.091 0.000 0.298 116 S C -1.174 173.620 174.600 0.323 0.000 1.083 116 S CA -0.687 57.712 58.200 0.331 0.000 0.978 116 S CB 1.777 65.212 63.200 0.392 0.000 1.073 116 S HN 0.675 nan 8.310 nan 0.000 0.491 117 A N 1.637 124.628 122.820 0.284 0.000 2.475 117 A HA 0.741 5.006 4.320 -0.091 0.000 0.301 117 A C -2.040 175.704 177.584 0.267 0.000 1.059 117 A CA -0.500 51.704 52.037 0.278 0.000 0.710 117 A CB 1.045 20.165 19.000 0.201 0.000 1.288 117 A HN 0.712 nan 8.150 nan 0.000 0.408 118 Y N 1.185 121.550 120.300 0.109 0.000 2.335 118 Y HA 0.427 4.922 4.550 -0.092 0.000 0.338 118 Y C -0.267 175.635 175.900 0.002 0.000 0.977 118 Y CA -0.710 57.385 58.100 -0.010 0.000 1.114 118 Y CB 0.998 39.424 38.460 -0.057 0.000 1.182 118 Y HN 0.927 nan 8.280 nan 0.000 0.463 119 D N 4.380 124.560 120.400 -0.367 0.000 2.755 119 D HA -0.164 4.422 4.640 -0.091 0.000 0.227 119 D C 1.172 177.410 176.300 -0.103 0.000 1.211 119 D CA 2.052 55.877 54.000 -0.293 0.000 0.663 119 D CB -1.000 39.526 40.800 -0.457 0.000 0.983 119 D HN 1.103 nan 8.370 nan 0.000 0.407 120 G N -0.451 108.334 108.800 -0.024 0.000 2.205 120 G HA2 -0.370 3.535 3.960 -0.091 0.000 0.261 120 G HA3 -0.370 3.535 3.960 -0.091 0.000 0.261 120 G C 0.285 175.213 174.900 0.046 0.000 0.980 120 G CA 0.804 45.913 45.100 0.014 0.000 0.632 120 G HN 0.807 nan 8.290 nan 0.000 0.533 121 K N 0.463 120.904 120.400 0.069 0.000 2.395 121 K HA 0.640 4.906 4.320 -0.091 0.000 0.247 121 K C -1.044 175.657 176.600 0.167 0.000 0.973 121 K CA -0.865 55.483 56.287 0.103 0.000 0.828 121 K CB 1.662 34.215 32.500 0.088 0.000 1.272 121 K HN 0.001 nan 8.250 nan 0.000 0.439 122 D N 0.959 121.452 120.400 0.155 0.000 2.472 122 D HA -0.043 4.542 4.640 -0.091 0.000 0.237 122 D C -0.332 176.115 176.300 0.246 0.000 1.141 122 D CA 0.353 54.464 54.000 0.183 0.000 0.875 122 D CB 0.285 41.164 40.800 0.131 0.000 1.192 122 D HN 0.551 nan 8.370 nan 0.000 0.450 123 Y N 1.635 122.009 120.300 0.122 0.000 2.891 123 Y HA 0.426 4.922 4.550 -0.090 0.000 0.228 123 Y C -0.241 175.682 175.900 0.038 0.000 1.000 123 Y CA -0.233 57.924 58.100 0.094 0.000 1.491 123 Y CB 0.641 39.171 38.460 0.116 0.000 1.394 123 Y HN 0.414 nan 8.280 nan 0.000 0.477 124 I N 1.377 122.063 120.570 0.194 0.000 2.571 124 I HA 0.668 4.783 4.170 -0.091 0.000 0.289 124 I C -1.677 174.618 176.117 0.297 0.000 1.115 124 I CA -0.825 60.532 61.300 0.096 0.000 1.045 124 I CB 1.672 39.587 38.000 -0.142 0.000 1.238 124 I HN 0.236 nan 8.210 nan 0.000 0.424 125 A N 7.116 130.130 122.820 0.323 0.000 2.356 125 A HA 0.651 4.916 4.320 -0.091 0.000 0.310 125 A C -1.316 176.517 177.584 0.416 0.000 1.075 125 A CA -0.568 51.684 52.037 0.360 0.000 0.746 125 A CB 1.444 20.585 19.000 0.235 0.000 1.221 125 A HN 0.670 nan 8.150 nan 0.000 0.443 126 L N 2.505 123.955 121.223 0.379 0.000 2.410 126 L HA 0.228 4.513 4.340 -0.091 0.000 0.273 126 L C -0.006 176.856 176.870 -0.014 0.000 1.152 126 L CA 0.103 54.949 54.840 0.008 0.000 0.855 126 L CB 0.012 41.966 42.059 -0.174 0.000 1.129 126 L HN 0.716 nan 8.230 nan 0.000 0.463 127 N N 3.132 121.772 118.700 -0.100 0.000 2.399 127 N HA -0.000 4.685 4.740 -0.091 0.000 0.250 127 N C 0.739 176.205 175.510 -0.073 0.000 1.272 127 N CA -0.177 52.843 53.050 -0.051 0.000 0.928 127 N CB 0.342 38.795 38.487 -0.057 0.000 1.158 127 N HN 0.685 nan 8.380 nan 0.000 0.463 128 E N 0.382 120.557 120.200 -0.042 0.000 2.130 128 E HA -0.255 4.040 4.350 -0.091 0.000 0.196 128 E C 0.708 177.261 176.600 -0.078 0.000 0.998 128 E CA 1.527 57.892 56.400 -0.058 0.000 0.806 128 E CB 0.021 29.703 29.700 -0.030 0.000 0.738 128 E HN 0.650 nan 8.360 nan 0.000 0.459 129 D N 0.602 120.956 120.400 -0.076 0.000 2.351 129 D HA -0.219 4.366 4.640 -0.091 0.000 0.216 129 D C 0.946 177.183 176.300 -0.105 0.000 0.968 129 D CA 0.635 54.587 54.000 -0.080 0.000 0.899 129 D CB -0.335 40.423 40.800 -0.070 0.000 0.907 129 D HN 0.434 nan 8.370 nan 0.000 0.514 130 L N -0.143 120.996 121.223 -0.141 0.000 3.843 130 L HA -0.257 4.028 4.340 -0.091 0.000 0.411 130 L C 0.469 177.220 176.870 -0.198 0.000 1.205 130 L CA 0.670 55.406 54.840 -0.174 0.000 0.945 130 L CB -2.339 39.648 42.059 -0.120 0.000 1.929 130 L HN 0.347 nan 8.230 nan 0.000 0.934 131 S N -4.025 111.539 115.700 -0.227 0.000 2.733 131 S HA 0.240 4.655 4.470 -0.091 0.000 0.270 131 S C 0.348 174.779 174.600 -0.283 0.000 1.062 131 S CA 0.201 58.271 58.200 -0.216 0.000 1.256 131 S CB 0.958 64.088 63.200 -0.116 0.000 1.187 131 S HN 0.465 nan 8.310 nan 0.000 0.666 132 S N -0.221 115.273 115.700 -0.344 0.000 2.709 132 S HA 0.848 5.263 4.470 -0.091 0.000 0.302 132 S C -1.444 172.877 174.600 -0.465 0.000 1.127 132 S CA -0.943 57.069 58.200 -0.313 0.000 0.905 132 S CB 0.865 64.006 63.200 -0.098 0.000 1.151 132 S HN 0.461 nan 8.310 nan 0.000 0.510 133 W N -0.141 121.190 121.300 0.051 0.000 2.719 133 W HA 0.612 5.217 4.660 -0.092 0.000 0.352 133 W C -0.635 175.893 176.519 0.015 0.000 1.085 133 W CA -0.709 56.669 57.345 0.055 0.000 1.187 133 W CB 2.134 31.633 29.460 0.065 0.000 1.417 133 W HN 0.581 nan 8.180 nan 0.000 0.557 134 T N 2.144 116.880 114.554 0.303 0.000 2.934 134 T HA 0.540 4.836 4.350 -0.091 0.000 0.328 134 T C -0.222 174.518 174.700 0.066 0.000 1.068 134 T CA -0.533 61.651 62.100 0.140 0.000 1.018 134 T CB 0.468 69.399 68.868 0.106 0.000 1.009 134 T HN 0.520 nan 8.240 nan 0.000 0.471 135 A N 2.098 124.903 122.820 -0.025 0.000 2.401 135 A HA 0.689 4.954 4.320 -0.091 0.000 0.259 135 A C 1.453 178.943 177.584 -0.156 0.000 1.103 135 A CA -0.277 51.654 52.037 -0.177 0.000 0.789 135 A CB 0.201 19.059 19.000 -0.237 0.000 1.035 135 A HN 0.955 nan 8.150 nan 0.000 0.491 136 A N 2.029 124.719 122.820 -0.216 0.000 2.072 136 A HA 0.318 4.583 4.320 -0.091 0.000 0.216 136 A C 0.647 178.167 177.584 -0.107 0.000 1.156 136 A CA 1.391 53.358 52.037 -0.115 0.000 0.701 136 A CB -0.222 18.742 19.000 -0.060 0.000 0.816 136 A HN 0.951 nan 8.150 nan 0.000 0.458 137 D N -4.314 115.977 120.400 -0.183 0.000 2.779 137 D HA 0.067 4.652 4.640 -0.091 0.000 0.331 137 D C 0.627 176.796 176.300 -0.219 0.000 1.331 137 D CA 0.384 54.299 54.000 -0.142 0.000 0.866 137 D CB -0.298 40.467 40.800 -0.059 0.000 1.409 137 D HN -0.012 nan 8.370 nan 0.000 0.486 138 T N -1.696 112.743 114.554 -0.191 0.000 2.737 138 T HA -0.138 4.157 4.350 -0.091 0.000 0.269 138 T C 1.925 176.419 174.700 -0.343 0.000 1.040 138 T CA 2.130 64.092 62.100 -0.229 0.000 1.142 138 T CB -0.655 68.104 68.868 -0.182 0.000 0.861 138 T HN 0.619 nan 8.240 nan 0.000 0.456 139 A N 1.693 124.261 122.820 -0.420 0.000 1.929 139 A HA 0.467 4.732 4.320 -0.091 0.000 0.216 139 A C 2.751 179.970 177.584 -0.609 0.000 1.176 139 A CA 1.431 53.128 52.037 -0.566 0.000 0.628 139 A CB -1.162 17.423 19.000 -0.692 0.000 0.816 139 A HN 0.668 nan 8.150 nan 0.000 0.444 140 A N -0.788 121.630 122.820 -0.669 0.000 2.014 140 A HA -0.123 4.143 4.320 -0.091 0.000 0.218 140 A C 2.030 179.240 177.584 -0.622 0.000 1.163 140 A CA 1.395 52.867 52.037 -0.942 0.000 0.652 140 A CB -0.441 17.848 19.000 -1.185 0.000 0.808 140 A HN 0.637 nan 8.150 nan 0.000 0.449 141 Q N -0.456 119.066 119.800 -0.463 0.000 2.170 141 Q HA -0.098 4.187 4.340 -0.091 0.000 0.203 141 Q C 1.802 177.584 176.000 -0.363 0.000 0.976 141 Q CA 1.449 57.046 55.803 -0.343 0.000 0.858 141 Q CB -0.315 28.273 28.738 -0.250 0.000 0.907 141 Q HN 0.788 nan 8.270 nan 0.000 0.433 142 I N -0.197 120.094 120.570 -0.465 0.000 2.394 142 I HA -0.226 3.889 4.170 -0.091 0.000 0.251 142 I C 2.032 177.875 176.117 -0.457 0.000 1.136 142 I CA 1.002 62.019 61.300 -0.471 0.000 1.425 142 I CB -0.256 37.312 38.000 -0.719 0.000 1.079 142 I HN 0.132 nan 8.210 nan 0.000 0.425 143 T N -0.171 114.036 114.554 -0.578 0.000 2.812 143 T HA -0.195 4.101 4.350 -0.091 0.000 0.264 143 T C 1.869 176.070 174.700 -0.831 0.000 1.042 143 T CA 1.115 62.796 62.100 -0.698 0.000 1.140 143 T CB -0.167 68.237 68.868 -0.774 0.000 0.870 143 T HN 0.390 nan 8.240 nan 0.000 0.445 144 Q N 1.030 120.433 119.800 -0.662 0.000 2.061 144 Q HA -0.159 4.126 4.340 -0.091 0.000 0.204 144 Q C 2.357 178.221 176.000 -0.227 0.000 0.984 144 Q CA 1.485 56.992 55.803 -0.492 0.000 0.846 144 Q CB -0.050 28.522 28.738 -0.277 0.000 0.902 144 Q HN 0.429 nan 8.270 nan 0.000 0.421 145 R N 0.085 120.476 120.500 -0.180 0.000 2.148 145 R HA -0.085 4.200 4.340 -0.091 0.000 0.227 145 R C 2.349 178.632 176.300 -0.027 0.000 1.103 145 R CA 1.119 57.175 56.100 -0.073 0.000 0.983 145 R CB -0.127 30.123 30.300 -0.084 0.000 0.874 145 R HN 0.203 nan 8.270 nan 0.000 0.451 146 K N -0.036 120.327 120.400 -0.063 0.000 2.062 146 K HA -0.130 4.136 4.320 -0.091 0.000 0.205 146 K C 1.429 178.158 176.600 0.214 0.000 1.051 146 K CA 0.985 57.303 56.287 0.052 0.000 0.941 146 K CB 0.095 32.619 32.500 0.040 0.000 0.719 146 K HN 0.121 nan 8.250 nan 0.000 0.440 147 W N 1.682 122.899 121.300 -0.138 0.000 2.453 147 W HA 0.045 4.650 4.660 -0.092 0.000 0.289 147 W C 1.845 178.387 176.519 0.038 0.000 1.215 147 W CA 0.413 57.682 57.345 -0.128 0.000 1.297 147 W CB -0.555 28.652 29.460 -0.422 0.000 1.113 147 W HN 0.206 nan 8.180 nan 0.000 0.551 148 E N -0.061 120.315 120.200 0.293 0.000 2.106 148 E HA -0.130 4.165 4.350 -0.091 0.000 0.192 148 E C 2.301 179.002 176.600 0.168 0.000 0.984 148 E CA 1.372 57.938 56.400 0.277 0.000 0.806 148 E CB -0.280 29.561 29.700 0.236 0.000 0.750 148 E HN 0.103 nan 8.360 nan 0.000 0.458 149 A N 1.041 123.937 122.820 0.126 0.000 1.933 149 A HA -0.093 4.172 4.320 -0.091 0.000 0.218 149 A C 2.254 179.886 177.584 0.080 0.000 1.175 149 A CA 1.632 53.720 52.037 0.085 0.000 0.628 149 A CB -0.382 18.657 19.000 0.065 0.000 0.814 149 A HN 0.289 nan 8.150 nan 0.000 0.444 150 A N -1.438 121.442 122.820 0.099 0.000 2.178 150 A HA 0.285 4.550 4.320 -0.091 0.000 0.211 150 A C 1.130 178.748 177.584 0.057 0.000 1.157 150 A CA 0.631 52.703 52.037 0.059 0.000 0.780 150 A CB -0.203 18.816 19.000 0.031 0.000 0.828 150 A HN 0.500 nan 8.150 nan 0.000 0.476 151 R N -1.837 118.729 120.500 0.110 0.000 3.416 151 R HA -0.158 4.127 4.340 -0.091 0.000 0.263 151 R C 0.641 177.003 176.300 0.104 0.000 1.053 151 R CA 0.503 56.674 56.100 0.117 0.000 0.705 151 R CB -2.713 27.625 30.300 0.064 0.000 1.124 151 R HN 0.271 nan 8.270 nan 0.000 0.444 152 V N -0.277 119.719 119.914 0.136 0.000 2.332 152 V HA -0.352 3.714 4.120 -0.091 0.000 0.248 152 V C 2.614 178.800 176.094 0.154 0.000 1.055 152 V CA 2.381 64.708 62.300 0.045 0.000 1.038 152 V CB -0.535 31.167 31.823 -0.202 0.000 0.651 152 V HN 0.745 nan 8.190 nan 0.000 0.450 153 A N -0.901 122.101 122.820 0.303 0.000 2.024 153 A HA -0.266 3.999 4.320 -0.091 0.000 0.220 153 A C 2.165 179.723 177.584 -0.043 0.000 1.164 153 A CA 1.942 53.980 52.037 0.002 0.000 0.643 153 A CB -0.413 18.429 19.000 -0.264 0.000 0.806 153 A HN 0.666 nan 8.150 nan 0.000 0.451 154 E N -0.446 119.756 120.200 0.004 0.000 2.028 154 E HA -0.090 4.205 4.350 -0.091 0.000 0.191 154 E C 2.367 178.961 176.600 -0.009 0.000 0.988 154 E CA 0.933 57.327 56.400 -0.010 0.000 0.799 154 E CB -0.268 29.434 29.700 0.002 0.000 0.755 154 E HN 0.605 nan 8.360 nan 0.000 0.447 155 A N 1.467 124.280 122.820 -0.012 0.000 2.019 155 A HA -0.162 4.103 4.320 -0.091 0.000 0.219 155 A C 1.998 179.580 177.584 -0.005 0.000 1.164 155 A CA 0.969 52.995 52.037 -0.020 0.000 0.644 155 A CB -0.247 18.719 19.000 -0.057 0.000 0.805 155 A HN 0.026 nan 8.150 nan 0.000 0.449 156 R N -0.446 120.046 120.500 -0.013 0.000 2.064 156 R HA -0.072 4.213 4.340 -0.091 0.000 0.228 156 R C 2.321 178.650 176.300 0.048 0.000 1.144 156 R CA 1.520 57.626 56.100 0.009 0.000 0.932 156 R CB -0.975 29.319 30.300 -0.011 0.000 0.833 156 R HN 0.638 nan 8.270 nan 0.000 0.429 157 R N 0.690 121.184 120.500 -0.010 0.000 2.113 157 R HA -0.195 4.090 4.340 -0.091 0.000 0.244 157 R C 2.174 178.483 176.300 0.015 0.000 1.142 157 R CA 1.979 58.069 56.100 -0.016 0.000 0.953 157 R CB -0.397 29.874 30.300 -0.047 0.000 0.860 157 R HN 0.273 nan 8.270 nan 0.000 0.438 158 A N 0.098 122.933 122.820 0.026 0.000 1.884 158 A HA -0.285 3.980 4.320 -0.091 0.000 0.219 158 A C 2.068 179.700 177.584 0.080 0.000 1.197 158 A CA 1.865 53.927 52.037 0.042 0.000 0.637 158 A CB -1.085 17.940 19.000 0.041 0.000 0.827 158 A HN 0.690 nan 8.150 nan 0.000 0.450 159 Y N 0.240 120.536 120.300 -0.007 0.000 2.153 159 Y HA -0.057 4.438 4.550 -0.092 0.000 0.289 159 Y C 2.003 177.939 175.900 0.061 0.000 1.127 159 Y CA 1.780 59.894 58.100 0.022 0.000 1.131 159 Y CB -0.368 38.086 38.460 -0.011 0.000 0.995 159 Y HN 0.196 nan 8.280 nan 0.000 0.505 160 L N 0.143 121.365 121.223 -0.000 0.000 2.046 160 L HA -0.191 4.094 4.340 -0.091 0.000 0.208 160 L C 2.167 178.980 176.870 -0.095 0.000 1.077 160 L CA 1.762 56.563 54.840 -0.064 0.000 0.747 160 L CB -0.518 41.582 42.059 0.068 0.000 0.896 160 L HN 0.255 nan 8.230 nan 0.000 0.432 161 E N -0.430 119.735 120.200 -0.058 0.000 2.481 161 E HA -0.024 4.271 4.350 -0.091 0.000 0.195 161 E C 1.535 178.100 176.600 -0.058 0.000 1.047 161 E CA 0.438 56.807 56.400 -0.051 0.000 0.867 161 E CB 0.246 29.926 29.700 -0.033 0.000 0.858 161 E HN 0.555 nan 8.360 nan 0.000 0.513 162 G N 0.376 109.124 108.800 -0.087 0.000 2.583 162 G HA2 0.058 3.963 3.960 -0.091 0.000 0.214 162 G HA3 0.058 3.963 3.960 -0.091 0.000 0.214 162 G C 1.139 176.001 174.900 -0.065 0.000 2.072 162 G CA -0.342 44.726 45.100 -0.055 0.000 0.745 162 G HN -0.007 nan 8.290 nan 0.000 0.762 163 L N 0.242 121.426 121.223 -0.065 0.000 2.109 163 L HA -0.028 4.257 4.340 -0.091 0.000 0.207 163 L C 2.977 179.859 176.870 0.021 0.000 1.086 163 L CA 0.655 55.556 54.840 0.103 0.000 0.760 163 L CB -0.379 41.865 42.059 0.310 0.000 0.910 163 L HN 0.492 nan 8.230 nan 0.000 0.437 164 c N -0.161 118.133 118.600 -0.510 0.000 2.385 164 c HA -0.199 4.316 4.570 -0.091 0.000 0.275 164 c C 2.753 176.837 174.090 -0.010 0.000 1.207 164 c CA 1.350 57.482 56.329 -0.329 0.000 1.760 164 c CB -0.506 41.684 42.510 -0.533 0.000 2.051 164 c HN 0.382 nan 8.230 nan 0.000 0.467 165 V N 0.392 120.275 119.914 -0.051 0.000 2.323 165 V HA -0.160 3.906 4.120 -0.091 0.000 0.244 165 V C 2.438 178.525 176.094 -0.012 0.000 1.041 165 V CA 2.222 64.516 62.300 -0.009 0.000 1.025 165 V CB -0.943 30.863 31.823 -0.029 0.000 0.656 165 V HN 0.565 nan 8.190 nan 0.000 0.451 166 E N -0.773 119.412 120.200 -0.025 0.000 2.049 166 E HA -0.286 4.009 4.350 -0.091 0.000 0.198 166 E C 2.039 178.526 176.600 -0.187 0.000 1.007 166 E CA 2.209 58.542 56.400 -0.111 0.000 0.809 166 E CB -0.244 29.378 29.700 -0.131 0.000 0.749 166 E HN 0.724 nan 8.360 nan 0.000 0.450 167 W N 0.402 121.593 121.300 -0.182 0.000 2.476 167 W HA -0.056 4.551 4.660 -0.088 0.000 0.281 167 W C 2.109 178.302 176.519 -0.544 0.000 1.230 167 W CA -0.027 57.076 57.345 -0.402 0.000 1.287 167 W CB -0.360 28.935 29.460 -0.275 0.000 1.108 167 W HN 0.129 nan 8.180 nan 0.000 0.567 168 L N 1.268 122.506 121.223 0.023 0.000 1.970 168 L HA -0.174 4.111 4.340 -0.091 0.000 0.212 168 L C 2.342 179.173 176.870 -0.064 0.000 1.071 168 L CA 1.955 56.835 54.840 0.067 0.000 0.751 168 L CB -1.073 41.056 42.059 0.117 0.000 0.889 168 L HN -0.064 nan 8.230 nan 0.000 0.432 169 R N -0.755 119.690 120.500 -0.093 0.000 2.117 169 R HA -0.227 4.058 4.340 -0.091 0.000 0.243 169 R C 2.414 178.612 176.300 -0.170 0.000 1.143 169 R CA 1.763 57.789 56.100 -0.123 0.000 0.968 169 R CB -0.514 29.722 30.300 -0.108 0.000 0.863 169 R HN 0.430 nan 8.270 nan 0.000 0.444 170 R N 0.207 120.556 120.500 -0.250 0.000 2.070 170 R HA -0.181 4.104 4.340 -0.091 0.000 0.233 170 R C 1.908 178.112 176.300 -0.159 0.000 1.137 170 R CA 1.709 57.638 56.100 -0.286 0.000 0.945 170 R CB -0.279 29.719 30.300 -0.503 0.000 0.845 170 R HN 0.178 nan 8.270 nan 0.000 0.430 171 Y N 0.836 121.101 120.300 -0.059 0.000 2.293 171 Y HA -0.114 4.384 4.550 -0.087 0.000 0.291 171 Y C 2.069 177.728 175.900 -0.403 0.000 1.137 171 Y CA 0.718 58.717 58.100 -0.167 0.000 1.202 171 Y CB -0.431 37.923 38.460 -0.177 0.000 0.990 171 Y HN 0.087 nan 8.280 nan 0.000 0.537 172 L N -0.565 120.543 121.223 -0.193 0.000 2.141 172 L HA -0.179 4.106 4.340 -0.091 0.000 0.209 172 L C 2.394 179.127 176.870 -0.227 0.000 1.094 172 L CA 1.585 56.247 54.840 -0.296 0.000 0.763 172 L CB -0.318 41.551 42.059 -0.318 0.000 0.908 172 L HN 0.146 nan 8.230 nan 0.000 0.437 173 E N 0.622 120.729 120.200 -0.155 0.000 2.021 173 E HA -0.158 4.137 4.350 -0.091 0.000 0.189 173 E C 1.915 178.464 176.600 -0.085 0.000 0.980 173 E CA 0.983 57.319 56.400 -0.107 0.000 0.803 173 E CB -0.035 29.613 29.700 -0.086 0.000 0.766 173 E HN 0.187 nan 8.360 nan 0.000 0.449 174 N N -0.148 118.524 118.700 -0.047 0.000 2.242 174 N HA -0.126 4.559 4.740 -0.091 0.000 0.191 174 N C 0.594 176.117 175.510 0.021 0.000 1.005 174 N CA 1.492 54.562 53.050 0.032 0.000 0.877 174 N CB -0.254 38.322 38.487 0.147 0.000 0.983 174 N HN 0.248 nan 8.380 nan 0.000 0.439 175 G N -0.490 108.205 108.800 -0.176 0.000 4.959 175 G HA2 0.162 4.067 3.960 -0.091 0.000 0.297 175 G HA3 0.162 4.067 3.960 -0.091 0.000 0.297 175 G C 0.831 175.560 174.900 -0.286 0.000 1.351 175 G CA -0.428 44.480 45.100 -0.319 0.000 1.016 175 G HN 0.058 nan 8.290 nan 0.000 0.592 176 K N 0.641 120.954 120.400 -0.145 0.000 2.044 176 K HA -0.177 4.089 4.320 -0.091 0.000 0.210 176 K C 1.963 178.525 176.600 -0.063 0.000 1.049 176 K CA 1.941 58.170 56.287 -0.097 0.000 0.927 176 K CB 0.153 32.623 32.500 -0.049 0.000 0.713 176 K HN 0.555 nan 8.250 nan 0.000 0.443 177 E N -0.220 119.957 120.200 -0.037 0.000 2.403 177 E HA -0.027 4.268 4.350 -0.091 0.000 0.187 177 E C 0.714 177.315 176.600 0.002 0.000 1.073 177 E CA 0.798 57.197 56.400 -0.001 0.000 0.888 177 E CB 0.314 30.023 29.700 0.016 0.000 1.035 177 E HN 0.299 nan 8.360 nan 0.000 0.471 178 T N -3.370 111.163 114.554 -0.035 0.000 3.051 178 T HA 0.206 4.501 4.350 -0.091 0.000 0.254 178 T C 1.481 176.146 174.700 -0.058 0.000 0.916 178 T CA -0.292 61.782 62.100 -0.043 0.000 0.894 178 T CB -0.429 68.419 68.868 -0.033 0.000 1.251 178 T HN 0.119 nan 8.240 nan 0.000 0.517 179 L N 0.729 121.887 121.223 -0.107 0.000 2.127 179 L HA 0.215 4.500 4.340 -0.091 0.000 0.203 179 L C 2.446 179.385 176.870 0.114 0.000 1.080 179 L CA 0.749 55.566 54.840 -0.039 0.000 0.768 179 L CB -0.406 41.469 42.059 -0.307 0.000 0.924 179 L HN 0.161 nan 8.230 nan 0.000 0.444 180 Q N 0.516 120.340 119.800 0.040 0.000 2.373 180 Q HA 0.064 4.349 4.340 -0.091 0.000 0.206 180 Q C 0.386 176.470 176.000 0.139 0.000 0.942 180 Q CA 0.192 56.063 55.803 0.115 0.000 0.953 180 Q CB 0.329 29.089 28.738 0.037 0.000 1.022 180 Q HN 0.364 nan 8.270 nan 0.000 0.502 181 R N 0.083 120.681 120.500 0.164 0.000 2.720 181 R HA 0.600 4.885 4.340 -0.091 0.000 0.272 181 R C -1.294 175.174 176.300 0.280 0.000 0.991 181 R CA -0.270 55.934 56.100 0.173 0.000 1.010 181 R CB 1.320 31.696 30.300 0.126 0.000 1.141 181 R HN -0.013 nan 8.270 nan 0.000 0.494 182 A N 3.103 126.072 122.820 0.250 0.000 2.605 182 A HA 0.270 4.535 4.320 -0.091 0.000 0.293 182 A C -1.646 176.121 177.584 0.304 0.000 1.216 182 A CA -0.859 51.365 52.037 0.311 0.000 0.742 182 A CB 0.756 19.881 19.000 0.208 0.000 1.170 182 A HN 0.727 nan 8.150 nan 0.000 0.443 183 D N 4.917 125.534 120.400 0.363 0.000 2.346 183 D HA 0.321 4.907 4.640 -0.091 0.000 0.260 183 D C -2.035 174.399 176.300 0.224 0.000 1.252 183 D CA -0.750 53.410 54.000 0.266 0.000 0.895 183 D CB 0.886 41.840 40.800 0.257 0.000 1.097 183 D HN 0.333 nan 8.370 nan 0.000 0.489 184 P HA 0.184 nan 4.420 nan 0.000 0.273 184 P C -2.688 174.582 177.300 -0.051 0.000 1.250 184 P CA -1.458 61.618 63.100 -0.040 0.000 0.793 184 P CB -0.166 31.552 31.700 0.030 0.000 1.011 185 P HA 0.269 nan 4.420 nan 0.000 0.286 185 P C -0.702 176.651 177.300 0.089 0.000 1.269 185 P CA -0.181 62.952 63.100 0.057 0.000 0.787 185 P CB 0.377 32.013 31.700 -0.107 0.000 0.920 186 K N 1.924 122.416 120.400 0.154 0.000 2.284 186 K HA 0.398 4.663 4.320 -0.091 0.000 0.287 186 K C 0.484 177.194 176.600 0.184 0.000 1.081 186 K CA -0.301 56.069 56.287 0.139 0.000 0.910 186 K CB 0.327 32.904 32.500 0.129 0.000 1.088 186 K HN 0.483 nan 8.250 nan 0.000 0.478 187 T N 0.213 114.862 114.554 0.159 0.000 2.908 187 T HA 0.502 4.797 4.350 -0.091 0.000 0.290 187 T C -0.558 174.275 174.700 0.222 0.000 1.034 187 T CA -0.921 61.276 62.100 0.162 0.000 1.010 187 T CB 1.438 70.358 68.868 0.087 0.000 1.068 187 T HN 0.761 nan 8.240 nan 0.000 0.481 188 H N -0.965 118.214 119.070 0.181 0.000 3.014 188 H HA 0.652 5.153 4.556 -0.092 0.000 0.337 188 H C -1.980 173.524 175.328 0.293 0.000 1.320 188 H CA -0.954 55.193 56.048 0.165 0.000 1.128 188 H CB 0.990 30.807 29.762 0.092 0.000 1.862 188 H HN 0.575 nan 8.280 nan 0.000 0.536 189 V N 0.986 121.133 119.914 0.388 0.000 2.667 189 V HA 0.508 4.573 4.120 -0.091 0.000 0.308 189 V C 0.275 176.705 176.094 0.561 0.000 1.048 189 V CA -0.506 62.080 62.300 0.477 0.000 0.928 189 V CB 1.605 33.751 31.823 0.539 0.000 1.004 189 V HN 0.929 nan 8.190 nan 0.000 0.444 190 T N 1.855 116.704 114.554 0.491 0.000 2.886 190 T HA 0.374 4.669 4.350 -0.091 0.000 0.292 190 T C -1.252 173.447 174.700 -0.002 0.000 1.012 190 T CA -0.494 61.799 62.100 0.322 0.000 0.982 190 T CB 0.939 69.996 68.868 0.315 0.000 1.018 190 T HN 0.829 nan 8.240 nan 0.000 0.451 191 H N 4.713 123.649 119.070 -0.224 0.000 2.541 191 H HA 0.351 4.852 4.556 -0.091 0.000 0.316 191 H C -0.873 174.147 175.328 -0.513 0.000 1.043 191 H CA -0.347 55.455 56.048 -0.410 0.000 1.232 191 H CB 0.324 29.796 29.762 -0.484 0.000 1.406 191 H HN 0.678 nan 8.280 nan 0.000 0.469 192 H N 6.234 125.146 119.070 -0.263 0.000 2.638 192 H HA 0.235 4.736 4.556 -0.091 0.000 0.317 192 H C -2.556 172.627 175.328 -0.243 0.000 1.006 192 H CA -2.004 53.960 56.048 -0.140 0.000 1.222 192 H CB 1.535 31.231 29.762 -0.110 0.000 1.419 192 H HN 0.478 nan 8.280 nan 0.000 0.489 193 P HA -0.048 nan 4.420 nan 0.000 0.271 193 P C 0.689 177.965 177.300 -0.040 0.000 1.226 193 P CA 0.075 63.153 63.100 -0.037 0.000 0.765 193 P CB 1.385 33.104 31.700 0.032 0.000 0.835 194 V N 2.196 122.065 119.914 -0.075 0.000 3.432 194 V HA 0.185 4.250 4.120 -0.091 0.000 0.298 194 V C 0.466 176.529 176.094 -0.053 0.000 1.464 194 V CA 0.974 63.239 62.300 -0.059 0.000 1.046 194 V CB 0.409 32.189 31.823 -0.071 0.000 0.887 194 V HN 0.525 nan 8.190 nan 0.000 0.441 195 S N -0.685 114.971 115.700 -0.073 0.000 3.629 195 S HA 0.403 4.818 4.470 -0.091 0.000 0.319 195 S C -0.424 174.063 174.600 -0.188 0.000 1.149 195 S CA -0.046 58.096 58.200 -0.097 0.000 1.099 195 S CB 1.241 64.419 63.200 -0.037 0.000 1.433 195 S HN 0.290 nan 8.310 nan 0.000 0.736 196 D N -0.202 119.946 120.400 -0.420 0.000 2.433 196 D HA 0.281 4.866 4.640 -0.091 0.000 0.211 196 D C 0.377 176.328 176.300 -0.581 0.000 1.114 196 D CA 0.468 54.167 54.000 -0.501 0.000 0.837 196 D CB 0.254 40.734 40.800 -0.535 0.000 0.984 196 D HN 0.502 nan 8.370 nan 0.000 0.505 197 H N -1.430 117.622 119.070 -0.030 0.000 3.436 197 H HA 0.298 4.799 4.556 -0.091 0.000 0.244 197 H C 0.098 175.388 175.328 -0.063 0.000 1.009 197 H CA -0.209 55.818 56.048 -0.036 0.000 1.129 197 H CB 0.830 30.576 29.762 -0.027 0.000 1.473 197 H HN -0.135 nan 8.280 nan 0.000 0.510 198 E N 1.473 121.687 120.200 0.023 0.000 2.204 198 E HA 0.693 4.988 4.350 -0.091 0.000 0.276 198 E C -0.670 175.843 176.600 -0.145 0.000 0.974 198 E CA -0.769 55.597 56.400 -0.056 0.000 0.815 198 E CB 2.448 32.126 29.700 -0.036 0.000 1.119 198 E HN 0.327 nan 8.360 nan 0.000 0.393 199 A N 2.042 124.716 122.820 -0.243 0.000 2.408 199 A HA 0.413 4.679 4.320 -0.091 0.000 0.295 199 A C -0.456 176.869 177.584 -0.431 0.000 1.040 199 A CA -0.764 51.034 52.037 -0.399 0.000 0.707 199 A CB 1.234 19.866 19.000 -0.613 0.000 1.235 199 A HN 0.422 nan 8.150 nan 0.000 0.418 200 T N 3.364 117.716 114.554 -0.338 0.000 2.779 200 T HA 0.428 4.723 4.350 -0.091 0.000 0.296 200 T C -0.064 174.466 174.700 -0.284 0.000 0.938 200 T CA 0.443 62.390 62.100 -0.255 0.000 1.119 200 T CB -0.306 68.493 68.868 -0.116 0.000 0.891 200 T HN 0.414 nan 8.240 nan 0.000 0.526 201 L N 4.240 125.239 121.223 -0.373 0.000 2.280 201 L HA 0.548 4.833 4.340 -0.091 0.000 0.287 201 L C 0.435 177.254 176.870 -0.085 0.000 1.023 201 L CA -0.737 53.932 54.840 -0.285 0.000 0.819 201 L CB 1.237 42.981 42.059 -0.524 0.000 1.212 201 L HN 0.442 nan 8.230 nan 0.000 0.420 202 R N 2.658 123.248 120.500 0.150 0.000 2.387 202 R HA 0.449 4.734 4.340 -0.091 0.000 0.314 202 R C -1.203 175.296 176.300 0.332 0.000 0.958 202 R CA -0.406 55.773 56.100 0.132 0.000 0.846 202 R CB 1.599 31.821 30.300 -0.130 0.000 1.147 202 R HN 0.688 nan 8.270 nan 0.000 0.447 203 c N 7.033 125.864 118.600 0.385 0.000 2.239 203 c HA 0.515 5.030 4.570 -0.091 0.000 0.323 203 c C -0.962 173.212 174.090 0.139 0.000 1.205 203 c CA -0.738 55.766 56.329 0.292 0.000 1.584 203 c CB -0.838 41.743 42.510 0.118 0.000 2.201 203 c HN 0.867 nan 8.230 nan 0.000 0.475 204 W N 4.237 125.546 121.300 0.014 0.000 2.376 204 W HA 0.588 5.192 4.660 -0.093 0.000 0.322 204 W C 0.125 176.673 176.519 0.050 0.000 1.160 204 W CA -0.373 56.984 57.345 0.020 0.000 1.218 204 W CB 1.184 30.482 29.460 -0.271 0.000 1.205 204 W HN 0.852 nan 8.180 nan 0.000 0.559 205 A N 4.515 127.588 122.820 0.422 0.000 2.410 205 A HA 0.746 5.012 4.320 -0.091 0.000 0.289 205 A C -1.487 176.441 177.584 0.574 0.000 1.200 205 A CA -0.633 51.655 52.037 0.418 0.000 0.751 205 A CB 0.374 19.559 19.000 0.308 0.000 1.161 205 A HN 0.649 nan 8.150 nan 0.000 0.459 206 L N 1.767 123.253 121.223 0.437 0.000 2.341 206 L HA 0.682 4.967 4.340 -0.091 0.000 0.278 206 L C 1.026 178.008 176.870 0.186 0.000 1.005 206 L CA -0.321 54.693 54.840 0.291 0.000 0.818 206 L CB 1.950 44.163 42.059 0.257 0.000 1.259 206 L HN 1.230 nan 8.230 nan 0.000 0.418 207 G N 2.884 111.674 108.800 -0.015 0.000 2.324 207 G HA2 -0.277 3.628 3.960 -0.091 0.000 0.292 207 G HA3 -0.277 3.628 3.960 -0.091 0.000 0.292 207 G C -0.478 174.459 174.900 0.062 0.000 1.079 207 G CA 0.219 45.300 45.100 -0.032 0.000 1.026 207 G HN 0.577 nan 8.290 nan 0.000 0.506 208 F N -1.530 118.521 119.950 0.168 0.000 2.541 208 F HA 0.893 5.366 4.527 -0.089 0.000 0.331 208 F C -0.239 175.822 175.800 0.434 0.000 1.057 208 F CA -2.528 55.555 58.000 0.139 0.000 0.975 208 F CB 1.434 40.318 39.000 -0.193 0.000 1.246 208 F HN 0.179 nan 8.300 nan 0.000 0.484 209 Y N 2.551 123.193 120.300 0.569 0.000 2.441 209 Y HA 0.533 5.028 4.550 -0.091 0.000 0.334 209 Y C -2.965 173.240 175.900 0.508 0.000 1.061 209 Y CA -2.527 55.897 58.100 0.541 0.000 1.032 209 Y CB 2.418 41.102 38.460 0.372 0.000 1.266 209 Y HN 0.488 nan 8.280 nan 0.000 0.441 210 P HA 0.237 nan 4.420 nan 0.000 0.282 210 P C -0.038 177.225 177.300 -0.062 0.000 1.287 210 P CA 0.233 62.947 63.100 -0.643 0.000 0.792 210 P CB 1.102 32.377 31.700 -0.707 0.000 1.163 211 A N -0.607 121.954 122.820 -0.432 0.000 2.024 211 A HA -0.157 4.108 4.320 -0.091 0.000 0.220 211 A C 1.172 178.757 177.584 0.002 0.000 1.164 211 A CA 1.328 53.107 52.037 -0.429 0.000 0.643 211 A CB -1.211 17.125 19.000 -1.105 0.000 0.806 211 A HN 0.590 nan 8.150 nan 0.000 0.451 212 E N 0.106 120.216 120.200 -0.149 0.000 2.292 212 E HA 0.404 4.699 4.350 -0.091 0.000 0.265 212 E C -0.537 175.956 176.600 -0.178 0.000 1.093 212 E CA 0.199 56.504 56.400 -0.157 0.000 0.922 212 E CB -0.201 29.375 29.700 -0.207 0.000 1.001 212 E HN 0.458 nan 8.360 nan 0.000 0.444 213 I N 2.920 123.420 120.570 -0.117 0.000 3.074 213 I HA 0.514 4.629 4.170 -0.091 0.000 0.310 213 I C -1.171 174.876 176.117 -0.116 0.000 1.153 213 I CA -0.534 60.669 61.300 -0.161 0.000 0.993 213 I CB 2.347 40.124 38.000 -0.372 0.000 1.237 213 I HN 0.402 nan 8.210 nan 0.000 0.443 214 T N 6.157 120.646 114.554 -0.109 0.000 2.841 214 T HA 0.562 4.857 4.350 -0.091 0.000 0.285 214 T C -0.758 173.901 174.700 -0.069 0.000 0.991 214 T CA -0.428 61.628 62.100 -0.074 0.000 0.966 214 T CB 1.299 70.131 68.868 -0.059 0.000 0.962 214 T HN 0.323 nan 8.240 nan 0.000 0.438 215 L N 3.914 125.108 121.223 -0.049 0.000 2.372 215 L HA 0.608 4.893 4.340 -0.091 0.000 0.273 215 L C -0.229 176.630 176.870 -0.019 0.000 0.989 215 L CA -0.650 54.162 54.840 -0.046 0.000 0.841 215 L CB 1.709 43.753 42.059 -0.025 0.000 1.225 215 L HN 0.842 nan 8.230 nan 0.000 0.414 216 T N -1.939 112.594 114.554 -0.035 0.000 2.921 216 T HA 0.456 4.751 4.350 -0.091 0.000 0.297 216 T C -1.092 173.622 174.700 0.024 0.000 1.013 216 T CA -0.656 61.457 62.100 0.022 0.000 0.990 216 T CB 1.055 69.921 68.868 -0.004 0.000 1.023 216 T HN 0.290 nan 8.240 nan 0.000 0.447 217 W N 1.689 123.064 121.300 0.125 0.000 2.365 217 W HA 0.558 5.163 4.660 -0.092 0.000 0.316 217 W C 0.518 177.115 176.519 0.128 0.000 1.164 217 W CA -0.389 57.064 57.345 0.179 0.000 1.204 217 W CB 1.297 30.872 29.460 0.190 0.000 1.213 217 W HN 0.621 nan 8.180 nan 0.000 0.539 218 Q N 2.207 122.271 119.800 0.440 0.000 2.377 218 Q HA 0.447 4.733 4.340 -0.091 0.000 0.271 218 Q C -0.636 175.456 176.000 0.154 0.000 1.077 218 Q CA -1.221 54.711 55.803 0.215 0.000 0.820 218 Q CB 2.557 31.347 28.738 0.088 0.000 1.347 218 Q HN 0.324 nan 8.270 nan 0.000 0.444 219 R N 2.039 122.509 120.500 -0.049 0.000 2.246 219 R HA 0.112 4.397 4.340 -0.091 0.000 0.332 219 R C -0.924 175.284 176.300 -0.153 0.000 0.974 219 R CA -0.083 55.829 56.100 -0.313 0.000 0.837 219 R CB 0.514 30.537 30.300 -0.461 0.000 1.145 219 R HN 0.706 nan 8.270 nan 0.000 0.467 220 D N 3.392 123.726 120.400 -0.110 0.000 2.737 220 D HA -0.203 4.382 4.640 -0.091 0.000 0.233 220 D C 0.638 176.934 176.300 -0.006 0.000 1.155 220 D CA 1.777 55.755 54.000 -0.036 0.000 0.667 220 D CB -0.852 39.919 40.800 -0.049 0.000 1.060 220 D HN 1.084 nan 8.370 nan 0.000 0.427 221 G N -0.533 108.279 108.800 0.019 0.000 2.132 221 G HA2 -0.296 3.609 3.960 -0.091 0.000 0.234 221 G HA3 -0.296 3.609 3.960 -0.091 0.000 0.234 221 G C -0.129 174.757 174.900 -0.024 0.000 0.989 221 G CA 0.214 45.322 45.100 0.013 0.000 0.676 221 G HN 0.397 nan 8.290 nan 0.000 0.522 222 E N 1.167 121.351 120.200 -0.026 0.000 2.155 222 E HA 0.290 4.585 4.350 -0.091 0.000 0.264 222 E C -0.743 175.848 176.600 -0.015 0.000 0.886 222 E CA -0.783 55.600 56.400 -0.028 0.000 0.752 222 E CB 1.142 30.825 29.700 -0.028 0.000 1.133 222 E HN 0.223 nan 8.360 nan 0.000 0.414 223 D N 2.479 122.865 120.400 -0.022 0.000 2.533 223 D HA -0.060 4.525 4.640 -0.091 0.000 0.236 223 D C 0.090 176.412 176.300 0.037 0.000 1.137 223 D CA 0.755 54.756 54.000 0.002 0.000 0.867 223 D CB 0.617 41.406 40.800 -0.018 0.000 1.170 223 D HN 0.164 nan 8.370 nan 0.000 0.474 224 Q N 2.194 122.047 119.800 0.088 0.000 2.842 224 Q HA 0.118 4.403 4.340 -0.091 0.000 0.323 224 Q C 0.845 176.902 176.000 0.094 0.000 1.111 224 Q CA -0.186 55.676 55.803 0.099 0.000 1.047 224 Q CB 0.459 29.291 28.738 0.156 0.000 1.280 224 Q HN 0.407 nan 8.270 nan 0.000 0.475 225 T N -0.629 113.960 114.554 0.059 0.000 2.720 225 T HA -0.199 4.096 4.350 -0.091 0.000 0.268 225 T C 1.634 176.360 174.700 0.043 0.000 1.037 225 T CA 1.230 63.358 62.100 0.048 0.000 1.144 225 T CB 0.191 69.074 68.868 0.025 0.000 0.864 225 T HN 0.392 nan 8.240 nan 0.000 0.444 226 Q N 0.218 120.039 119.800 0.036 0.000 2.245 226 Q HA -0.065 4.220 4.340 -0.091 0.000 0.201 226 Q C 1.138 177.154 176.000 0.027 0.000 0.955 226 Q CA 0.989 56.807 55.803 0.026 0.000 0.870 226 Q CB 0.066 28.815 28.738 0.018 0.000 0.945 226 Q HN 0.476 nan 8.270 nan 0.000 0.461 227 D N -0.756 119.666 120.400 0.038 0.000 2.379 227 D HA 0.022 4.607 4.640 -0.091 0.000 0.208 227 D C -0.349 175.969 176.300 0.031 0.000 1.065 227 D CA 0.278 54.293 54.000 0.025 0.000 0.848 227 D CB 0.573 41.385 40.800 0.019 0.000 0.949 227 D HN -0.087 nan 8.370 nan 0.000 0.509 228 T N 1.531 116.128 114.554 0.072 0.000 2.750 228 T HA -0.001 4.294 4.350 -0.091 0.000 0.286 228 T C 0.187 174.940 174.700 0.088 0.000 0.911 228 T CA 0.039 62.210 62.100 0.118 0.000 1.130 228 T CB 0.284 69.261 68.868 0.182 0.000 0.873 228 T HN 0.034 nan 8.240 nan 0.000 0.536 229 E N 3.674 123.935 120.200 0.103 0.000 2.104 229 E HA 0.235 4.530 4.350 -0.091 0.000 0.278 229 E C -0.901 175.739 176.600 0.067 0.000 1.127 229 E CA -0.480 55.979 56.400 0.099 0.000 0.897 229 E CB 0.317 30.119 29.700 0.171 0.000 1.043 229 E HN 0.361 nan 8.360 nan 0.000 0.410 230 L N 6.404 127.576 121.223 -0.085 0.000 2.343 230 L HA 0.290 4.575 4.340 -0.091 0.000 0.278 230 L C -0.794 175.849 176.870 -0.378 0.000 0.996 230 L CA -0.817 53.893 54.840 -0.217 0.000 0.831 230 L CB 1.550 43.557 42.059 -0.085 0.000 1.232 230 L HN 0.306 nan 8.230 nan 0.000 0.413 231 V N 1.400 120.877 119.914 -0.728 0.000 2.785 231 V HA 0.483 4.548 4.120 -0.091 0.000 0.300 231 V C 0.402 176.271 176.094 -0.375 0.000 1.062 231 V CA -0.793 61.141 62.300 -0.611 0.000 1.029 231 V CB 1.297 32.588 31.823 -0.885 0.000 1.024 231 V HN 0.882 nan 8.190 nan 0.000 0.477 232 E N 1.591 121.653 120.200 -0.230 0.000 2.413 232 E HA 0.062 4.357 4.350 -0.091 0.000 0.263 232 E C -0.161 176.381 176.600 -0.097 0.000 1.015 232 E CA -0.093 56.229 56.400 -0.130 0.000 0.916 232 E CB 0.627 30.276 29.700 -0.085 0.000 0.947 232 E HN 0.891 nan 8.360 nan 0.000 0.440 233 T N 5.446 119.980 114.554 -0.033 0.000 2.867 233 T HA 0.055 4.350 4.350 -0.091 0.000 0.297 233 T C 0.273 175.024 174.700 0.086 0.000 0.989 233 T CA 0.139 62.270 62.100 0.053 0.000 1.159 233 T CB 0.085 69.008 68.868 0.091 0.000 0.928 233 T HN 0.389 nan 8.240 nan 0.000 0.538 234 R N 3.651 124.223 120.500 0.120 0.000 2.832 234 R HA 0.622 4.907 4.340 -0.091 0.000 0.271 234 R C -3.182 173.217 176.300 0.165 0.000 0.996 234 R CA -2.508 53.663 56.100 0.118 0.000 0.977 234 R CB 1.060 31.395 30.300 0.058 0.000 1.168 234 R HN 0.258 nan 8.270 nan 0.000 0.482 235 P HA 0.146 nan 4.420 nan 0.000 0.285 235 P C -0.092 177.107 177.300 -0.168 0.000 1.259 235 P CA -0.261 62.737 63.100 -0.170 0.000 0.794 235 P CB 1.701 33.332 31.700 -0.115 0.000 0.940 236 A N 3.195 125.852 122.820 -0.272 0.000 2.014 236 A HA 0.243 4.508 4.320 -0.091 0.000 0.218 236 A C 1.700 179.210 177.584 -0.122 0.000 1.163 236 A CA 1.770 53.716 52.037 -0.151 0.000 0.652 236 A CB -1.284 17.621 19.000 -0.158 0.000 0.808 236 A HN 0.697 nan 8.150 nan 0.000 0.449 237 G N -0.158 108.541 108.800 -0.167 0.000 2.307 237 G HA2 -0.248 3.657 3.960 -0.091 0.000 0.210 237 G HA3 -0.248 3.657 3.960 -0.091 0.000 0.210 237 G C 0.244 175.081 174.900 -0.104 0.000 1.005 237 G CA 0.609 45.642 45.100 -0.111 0.000 0.634 237 G HN 0.817 nan 8.290 nan 0.000 0.496 238 D N 0.062 120.393 120.400 -0.115 0.000 2.587 238 D HA 0.454 5.039 4.640 -0.091 0.000 0.233 238 D C 1.211 177.443 176.300 -0.115 0.000 1.213 238 D CA -0.306 53.640 54.000 -0.090 0.000 0.827 238 D CB -0.153 40.610 40.800 -0.062 0.000 1.006 238 D HN 0.578 nan 8.370 nan 0.000 0.490 239 R N -1.555 118.843 120.500 -0.170 0.000 3.922 239 R HA -0.163 4.123 4.340 -0.091 0.000 0.447 239 R C 0.135 176.269 176.300 -0.277 0.000 1.035 239 R CA 1.467 57.456 56.100 -0.186 0.000 1.289 239 R CB -2.647 27.611 30.300 -0.070 0.000 1.906 239 R HN 0.576 nan 8.270 nan 0.000 0.540 240 T N -2.343 112.012 114.554 -0.331 0.000 2.910 240 T HA 0.747 5.042 4.350 -0.091 0.000 0.279 240 T C -0.026 174.258 174.700 -0.693 0.000 0.989 240 T CA -0.637 61.301 62.100 -0.270 0.000 0.968 240 T CB 1.289 70.093 68.868 -0.106 0.000 1.135 240 T HN 0.083 nan 8.240 nan 0.000 0.562 241 F N -0.196 119.545 119.950 -0.348 0.000 2.576 241 F HA 0.543 5.015 4.527 -0.091 0.000 0.313 241 F C 0.121 175.322 175.800 -0.998 0.000 1.078 241 F CA -0.952 56.709 58.000 -0.566 0.000 0.921 241 F CB 2.578 41.306 39.000 -0.455 0.000 1.232 241 F HN 0.551 nan 8.300 nan 0.000 0.459 242 Q N 2.001 121.643 119.800 -0.262 0.000 2.387 242 Q HA 0.704 4.989 4.340 -0.091 0.000 0.273 242 Q C -1.251 174.867 176.000 0.195 0.000 1.089 242 Q CA -1.268 54.520 55.803 -0.025 0.000 0.824 242 Q CB 3.681 32.496 28.738 0.129 0.000 1.367 242 Q HN 0.540 nan 8.270 nan 0.000 0.443 243 K N 1.397 122.007 120.400 0.350 0.000 2.575 243 K HA 0.530 4.795 4.320 -0.091 0.000 0.279 243 K C -1.984 174.713 176.600 0.162 0.000 0.969 243 K CA -0.652 55.743 56.287 0.180 0.000 0.868 243 K CB 2.005 34.652 32.500 0.244 0.000 1.457 243 K HN 0.783 nan 8.250 nan 0.000 0.426 244 W N 0.319 121.562 121.300 -0.096 0.000 3.074 244 W HA 0.789 5.394 4.660 -0.092 0.000 0.332 244 W C -2.109 174.339 176.519 -0.118 0.000 1.253 244 W CA -1.043 56.164 57.345 -0.229 0.000 1.180 244 W CB 1.227 30.250 29.460 -0.728 0.000 1.445 244 W HN 0.685 nan 8.180 nan 0.000 0.573 245 A N 1.467 124.569 122.820 0.470 0.000 2.381 245 A HA 0.835 5.100 4.320 -0.091 0.000 0.299 245 A C -1.319 176.685 177.584 0.699 0.000 1.049 245 A CA -0.448 51.884 52.037 0.492 0.000 0.715 245 A CB 1.164 20.379 19.000 0.359 0.000 1.222 245 A HN 1.310 nan 8.150 nan 0.000 0.428 246 A N 1.693 124.828 122.820 0.525 0.000 2.365 246 A HA 0.841 5.107 4.320 -0.091 0.000 0.318 246 A C -0.139 177.390 177.584 -0.091 0.000 1.091 246 A CA -0.195 51.953 52.037 0.186 0.000 0.763 246 A CB 1.219 20.269 19.000 0.084 0.000 1.248 246 A HN 2.146 nan 8.150 nan 0.000 0.442 247 V N -0.588 119.065 119.914 -0.435 0.000 3.046 247 V HA 0.895 4.960 4.120 -0.091 0.000 0.316 247 V C -0.579 175.262 176.094 -0.423 0.000 1.104 247 V CA -0.850 61.166 62.300 -0.472 0.000 1.006 247 V CB 1.606 32.982 31.823 -0.744 0.000 1.058 247 V HN 0.661 nan 8.190 nan 0.000 0.440 248 V N 2.627 122.341 119.914 -0.334 0.000 2.409 248 V HA 0.673 4.738 4.120 -0.091 0.000 0.291 248 V C -0.102 175.793 176.094 -0.332 0.000 1.020 248 V CA -0.160 61.962 62.300 -0.297 0.000 0.848 248 V CB 1.479 33.199 31.823 -0.173 0.000 0.990 248 V HN 1.084 nan 8.190 nan 0.000 0.430 249 V N 3.884 123.554 119.914 -0.406 0.000 2.769 249 V HA 0.782 4.847 4.120 -0.091 0.000 0.312 249 V C -2.770 173.198 176.094 -0.211 0.000 1.061 249 V CA -2.923 59.113 62.300 -0.439 0.000 0.931 249 V CB 1.945 33.268 31.823 -0.833 0.000 1.010 249 V HN 0.625 nan 8.190 nan 0.000 0.433 250 P HA 0.177 nan 4.420 nan 0.000 0.270 250 P C 1.164 178.465 177.300 0.000 0.000 1.223 250 P CA 0.322 63.421 63.100 -0.002 0.000 0.785 250 P CB 0.697 32.429 31.700 0.053 0.000 0.923 251 S N 1.654 117.381 115.700 0.045 0.000 2.412 251 S HA -0.233 4.182 4.470 -0.091 0.000 0.246 251 S C 1.828 176.444 174.600 0.027 0.000 1.073 251 S CA 2.420 60.650 58.200 0.050 0.000 1.186 251 S CB -1.165 62.093 63.200 0.097 0.000 1.084 251 S HN 0.757 nan 8.310 nan 0.000 0.434 252 G N -0.694 108.131 108.800 0.042 0.000 3.062 252 G HA2 0.231 4.136 3.960 -0.091 0.000 0.228 252 G HA3 0.231 4.136 3.960 -0.091 0.000 0.228 252 G C 0.311 175.251 174.900 0.067 0.000 1.094 252 G CA -0.258 44.870 45.100 0.048 0.000 0.782 252 G HN 0.509 nan 8.290 nan 0.000 0.541 253 E N 0.709 120.955 120.200 0.077 0.000 2.368 253 E HA 0.168 4.463 4.350 -0.091 0.000 0.283 253 E C 0.562 177.273 176.600 0.185 0.000 1.476 253 E CA -0.117 56.366 56.400 0.138 0.000 1.786 253 E CB 0.433 30.227 29.700 0.156 0.000 1.518 253 E HN 0.492 nan 8.360 nan 0.000 0.456 254 E N 0.101 120.363 120.200 0.105 0.000 2.127 254 E HA -0.020 4.275 4.350 -0.091 0.000 0.191 254 E C 0.387 177.126 176.600 0.232 0.000 0.964 254 E CA 0.326 56.747 56.400 0.034 0.000 0.832 254 E CB 0.342 29.972 29.700 -0.116 0.000 0.790 254 E HN 0.145 nan 8.360 nan 0.000 0.465 255 Q N 0.902 120.853 119.800 0.251 0.000 2.373 255 Q HA 0.150 4.436 4.340 -0.091 0.000 0.255 255 Q C -0.020 176.139 176.000 0.264 0.000 0.980 255 Q CA 0.435 56.410 55.803 0.286 0.000 0.882 255 Q CB 1.016 29.898 28.738 0.241 0.000 1.249 255 Q HN 0.224 nan 8.270 nan 0.000 0.438 256 R N 0.096 120.744 120.500 0.246 0.000 3.854 256 R HA -0.200 4.085 4.340 -0.091 0.000 0.430 256 R C -0.914 175.486 176.300 0.167 0.000 1.068 256 R CA 0.576 56.779 56.100 0.172 0.000 1.104 256 R CB -1.752 28.610 30.300 0.103 0.000 1.729 256 R HN 0.486 nan 8.270 nan 0.000 0.533 257 Y N 1.135 121.567 120.300 0.220 0.000 2.331 257 Y HA 0.311 4.806 4.550 -0.091 0.000 0.338 257 Y C 0.858 177.062 175.900 0.506 0.000 0.976 257 Y CA 0.105 58.401 58.100 0.327 0.000 1.137 257 Y CB 1.627 40.219 38.460 0.220 0.000 1.172 257 Y HN 0.020 nan 8.280 nan 0.000 0.478 258 T N -0.103 114.791 114.554 0.566 0.000 2.885 258 T HA 0.434 4.729 4.350 -0.091 0.000 0.285 258 T C -0.839 173.872 174.700 0.018 0.000 1.019 258 T CA -0.853 61.414 62.100 0.278 0.000 1.010 258 T CB 1.296 70.228 68.868 0.106 0.000 1.022 258 T HN 0.676 nan 8.240 nan 0.000 0.466 259 c N 3.636 121.930 118.600 -0.511 0.000 2.281 259 c HA 0.622 5.137 4.570 -0.091 0.000 0.325 259 c C -0.669 173.157 174.090 -0.440 0.000 1.282 259 c CA -0.416 55.414 56.329 -0.831 0.000 1.640 259 c CB -1.553 40.185 42.510 -1.288 0.000 2.288 259 c HN 1.014 nan 8.230 nan 0.000 0.507 260 H N 3.299 122.195 119.070 -0.290 0.000 2.488 260 H HA 0.588 5.089 4.556 -0.092 0.000 0.322 260 H C -0.257 174.980 175.328 -0.151 0.000 1.078 260 H CA -0.225 55.727 56.048 -0.159 0.000 1.260 260 H CB 1.268 30.973 29.762 -0.095 0.000 1.425 260 H HN 0.487 nan 8.280 nan 0.000 0.471 261 V N 3.898 123.787 119.914 -0.041 0.000 2.540 261 V HA 0.368 4.433 4.120 -0.091 0.000 0.302 261 V C -0.274 175.799 176.094 -0.035 0.000 1.035 261 V CA -0.859 61.404 62.300 -0.061 0.000 0.873 261 V CB 1.670 33.440 31.823 -0.088 0.000 0.992 261 V HN 0.747 nan 8.190 nan 0.000 0.428 262 Q N 3.223 122.999 119.800 -0.041 0.000 2.365 262 Q HA 0.664 4.949 4.340 -0.091 0.000 0.269 262 Q C -1.161 174.831 176.000 -0.013 0.000 1.061 262 Q CA -0.648 55.140 55.803 -0.025 0.000 0.816 262 Q CB 2.675 31.393 28.738 -0.033 0.000 1.325 262 Q HN 0.836 nan 8.270 nan 0.000 0.446 263 H N 0.710 119.706 119.070 -0.122 0.000 3.094 263 H HA 0.027 4.527 4.556 -0.092 0.000 0.335 263 H C -0.381 174.899 175.328 -0.080 0.000 1.254 263 H CA -0.199 55.764 56.048 -0.141 0.000 1.240 263 H CB 1.942 31.587 29.762 -0.195 0.000 1.936 263 H HN 0.905 nan 8.280 nan 0.000 0.536 264 E N 1.978 121.942 120.200 -0.393 0.000 2.267 264 E HA -0.102 4.193 4.350 -0.091 0.000 0.197 264 E C 1.351 177.977 176.600 0.043 0.000 0.998 264 E CA 1.455 57.749 56.400 -0.176 0.000 0.830 264 E CB -0.072 29.466 29.700 -0.270 0.000 0.751 264 E HN 0.705 nan 8.360 nan 0.000 0.491 265 G N 0.178 109.157 108.800 0.297 0.000 2.595 265 G HA2 0.066 3.971 3.960 -0.091 0.000 0.213 265 G HA3 0.066 3.971 3.960 -0.091 0.000 0.213 265 G C 0.587 175.579 174.900 0.153 0.000 1.141 265 G CA -0.391 44.863 45.100 0.257 0.000 0.806 265 G HN 0.054 nan 8.290 nan 0.000 0.530 266 L N 1.373 122.681 121.223 0.140 0.000 2.410 266 L HA 0.165 4.450 4.340 -0.091 0.000 0.273 266 L C -0.952 175.947 176.870 0.047 0.000 1.152 266 L CA -1.370 53.511 54.840 0.068 0.000 0.855 266 L CB 1.397 43.483 42.059 0.046 0.000 1.129 266 L HN 0.013 nan 8.230 nan 0.000 0.463 267 P HA -0.091 nan 4.420 nan 0.000 0.214 267 P C -0.385 176.925 177.300 0.016 0.000 1.163 267 P CA 1.429 64.543 63.100 0.024 0.000 0.883 267 P CB 0.279 31.991 31.700 0.021 0.000 0.788 268 K N -1.510 118.898 120.400 0.013 0.000 2.469 268 K HA 0.365 4.630 4.320 -0.091 0.000 0.254 268 K C -2.705 173.898 176.600 0.005 0.000 0.939 268 K CA -2.408 53.884 56.287 0.008 0.000 0.812 268 K CB 1.676 34.179 32.500 0.006 0.000 1.301 268 K HN -0.156 nan 8.250 nan 0.000 0.433 269 P HA -0.054 nan 4.420 nan 0.000 0.261 269 P C -0.676 176.615 177.300 -0.014 0.000 1.183 269 P CA 0.295 63.398 63.100 0.004 0.000 0.761 269 P CB 0.413 32.126 31.700 0.022 0.000 0.785 270 L N 3.694 124.896 121.223 -0.035 0.000 2.331 270 L HA 0.195 4.480 4.340 -0.091 0.000 0.278 270 L C 0.649 177.432 176.870 -0.145 0.000 1.106 270 L CA 0.163 54.963 54.840 -0.068 0.000 0.824 270 L CB 0.566 42.590 42.059 -0.058 0.000 1.142 270 L HN 0.352 nan 8.230 nan 0.000 0.443 271 T N 5.137 119.588 114.554 -0.173 0.000 2.821 271 T HA 0.523 4.818 4.350 -0.091 0.000 0.307 271 T C -0.181 174.403 174.700 -0.193 0.000 1.034 271 T CA -0.459 61.459 62.100 -0.302 0.000 0.953 271 T CB 0.547 69.251 68.868 -0.273 0.000 0.968 271 T HN 0.266 nan 8.240 nan 0.000 0.462 272 L N 3.313 124.409 121.223 -0.211 0.000 2.317 272 L HA 0.632 4.918 4.340 -0.091 0.000 0.281 272 L C 0.805 177.653 176.870 -0.035 0.000 1.024 272 L CA -1.070 53.712 54.840 -0.096 0.000 0.810 272 L CB 1.460 43.471 42.059 -0.081 0.000 1.240 272 L HN 0.365 nan 8.230 nan 0.000 0.427 273 R N 0.180 120.723 120.500 0.072 0.000 2.740 273 R HA 0.263 4.548 4.340 -0.091 0.000 0.223 273 R C 0.141 176.633 176.300 0.320 0.000 1.362 273 R CA -0.624 55.602 56.100 0.209 0.000 1.069 273 R CB 0.640 31.048 30.300 0.180 0.000 1.739 273 R HN 0.595 nan 8.270 nan 0.000 0.533 274 W N 2.143 123.561 121.300 0.198 0.000 2.121 274 W HA -0.108 4.497 4.660 -0.092 0.000 0.298 274 W C -0.167 176.424 176.519 0.120 0.000 0.996 274 W CA 1.294 58.750 57.345 0.186 0.000 1.142 274 W CB -0.397 29.172 29.460 0.183 0.000 1.200 274 W HN 0.492 nan 8.180 nan 0.000 0.470 275 E N 1.100 121.099 120.200 -0.336 0.000 2.235 275 E HA 0.357 4.652 4.350 -0.091 0.000 0.252 275 E C -2.294 174.227 176.600 -0.131 0.000 0.886 275 E CA -2.332 53.835 56.400 -0.388 0.000 0.767 275 E CB 0.774 30.038 29.700 -0.727 0.000 1.205 275 E HN -0.039 nan 8.360 nan 0.000 0.421 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 63.118 63.100 0.030 0.000 0.800 276 P CB 0.000 31.718 31.700 0.031 0.000 0.726