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 2z9s_1_B DATA FIRST_RESID 3 DATA SEQUENCE SGNAKIGHPA PSFKATAVMP DGQFKDISLS DYKGKYVVFF FYPLDFTFVS DATA SEQUENCE PTEIIAFSDR AEEFKKLNCQ VIGASVDSHF CHLAWINTPK KQGGLGPMNI DATA SEQUENCE PLVSDPKRTI AQDYGVLKAD EGISFRGLFI IDDKGILRQI TINDLPVGRS DATA SEQUENCE VDEILRLVQA FQFTDKHGEV CPAGWKPGSD TIKPDVNKSK EYFSKQK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.636 174.600 0.059 0.000 1.055 3 S CA 0.000 58.259 58.200 0.098 0.000 1.107 3 S CB 0.000 63.306 63.200 0.177 0.000 0.593 4 G N 5.100 113.918 108.800 0.030 0.000 2.634 4 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.318 4 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.318 4 G C 0.455 175.323 174.900 -0.053 0.000 1.207 4 G CA 0.843 45.931 45.100 -0.020 0.000 0.987 4 G HN 0.736 nan 8.290 nan 0.000 0.547 5 N N 1.654 120.281 118.700 -0.123 0.000 2.171 5 N HA 0.428 5.167 4.740 -0.001 0.000 0.212 5 N C 0.669 176.080 175.510 -0.164 0.000 1.184 5 N CA 0.694 53.666 53.050 -0.130 0.000 0.888 5 N CB 0.872 39.271 38.487 -0.146 0.000 1.038 5 N HN 0.906 nan 8.380 nan 0.000 0.517 6 A N 1.380 124.074 122.820 -0.210 0.000 2.354 6 A HA 0.425 4.744 4.320 -0.001 0.000 0.281 6 A C -0.040 177.556 177.584 0.019 0.000 1.174 6 A CA 0.113 52.042 52.037 -0.179 0.000 0.828 6 A CB 0.239 19.087 19.000 -0.254 0.000 1.099 6 A HN 0.040 nan 8.150 nan 0.000 0.516 7 K N 2.495 122.933 120.400 0.064 0.000 2.507 7 K HA 0.404 4.723 4.320 -0.001 0.000 0.251 7 K C -0.661 176.005 176.600 0.110 0.000 0.943 7 K CA -0.699 55.659 56.287 0.119 0.000 0.794 7 K CB 2.146 34.760 32.500 0.190 0.000 1.188 7 K HN 0.743 nan 8.250 nan 0.000 0.428 8 I N -0.042 120.581 120.570 0.089 0.000 2.648 8 I HA 0.354 4.524 4.170 -0.001 0.000 0.284 8 I C 0.958 177.050 176.117 -0.041 0.000 1.153 8 I CA 1.097 62.422 61.300 0.042 0.000 1.426 8 I CB 0.499 38.528 38.000 0.049 0.000 1.381 8 I HN 0.905 nan 8.210 nan 0.000 0.571 9 G N 3.865 112.607 108.800 -0.097 0.000 2.313 9 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.215 9 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.215 9 G C 0.360 175.069 174.900 -0.318 0.000 1.023 9 G CA 0.146 45.109 45.100 -0.228 0.000 0.626 9 G HN 0.934 nan 8.290 nan 0.000 0.503 10 H N 1.077 120.139 119.070 -0.013 0.000 2.651 10 H HA 0.491 5.046 4.556 -0.001 0.000 0.353 10 H C -2.452 172.858 175.328 -0.030 0.000 1.178 10 H CA -1.931 54.104 56.048 -0.023 0.000 1.224 10 H CB 1.288 31.036 29.762 -0.024 0.000 1.702 10 H HN 0.021 nan 8.280 nan 0.000 0.550 11 P HA -0.014 nan 4.420 nan 0.000 0.262 11 P C -0.608 176.705 177.300 0.022 0.000 1.182 11 P CA 0.234 63.353 63.100 0.032 0.000 0.761 11 P CB 0.299 32.006 31.700 0.011 0.000 0.795 12 A N 6.284 129.120 122.820 0.026 0.000 2.462 12 A HA 0.309 4.629 4.320 -0.001 0.000 0.243 12 A C -1.966 175.614 177.584 -0.007 0.000 1.076 12 A CA -1.186 50.873 52.037 0.037 0.000 0.773 12 A CB -1.118 17.984 19.000 0.170 0.000 1.010 12 A HN 0.424 nan 8.150 nan 0.000 0.493 13 P HA 0.020 nan 4.420 nan 0.000 0.256 13 P C 0.185 177.544 177.300 0.098 0.000 1.173 13 P CA 0.546 63.562 63.100 -0.140 0.000 0.768 13 P CB 0.229 31.641 31.700 -0.480 0.000 0.758 14 S N 4.079 119.800 115.700 0.035 0.000 2.573 14 S HA 0.555 5.024 4.470 -0.001 0.000 0.277 14 S C -0.202 174.465 174.600 0.112 0.000 1.346 14 S CA -0.208 57.987 58.200 -0.008 0.000 1.034 14 S CB -0.166 62.997 63.200 -0.061 0.000 0.879 14 S HN 0.405 nan 8.310 nan 0.000 0.528 15 F N -1.740 118.188 119.950 -0.036 0.000 2.719 15 F HA 0.762 5.288 4.527 -0.001 0.000 0.309 15 F C -1.186 174.573 175.800 -0.067 0.000 1.138 15 F CA -1.184 56.795 58.000 -0.035 0.000 0.943 15 F CB 1.572 40.563 39.000 -0.015 0.000 1.304 15 F HN 0.765 nan 8.300 nan 0.000 0.445 16 K N 2.470 122.999 120.400 0.214 0.000 2.615 16 K HA 0.835 5.154 4.320 -0.001 0.000 0.249 16 K C -1.969 174.728 176.600 0.161 0.000 0.977 16 K CA -0.478 55.864 56.287 0.091 0.000 0.833 16 K CB 1.734 34.224 32.500 -0.016 0.000 1.208 16 K HN 1.305 nan 8.250 nan 0.000 0.443 17 A N 2.178 125.104 122.820 0.177 0.000 2.569 17 A HA 0.616 4.935 4.320 -0.001 0.000 0.290 17 A C -0.977 176.605 177.584 -0.003 0.000 1.136 17 A CA -0.691 51.384 52.037 0.064 0.000 0.710 17 A CB 1.631 20.662 19.000 0.052 0.000 1.303 17 A HN 0.521 nan 8.150 nan 0.000 0.413 18 T N 1.510 115.997 114.554 -0.112 0.000 2.794 18 T HA 0.571 4.920 4.350 -0.001 0.000 0.296 18 T C 0.340 174.968 174.700 -0.121 0.000 0.949 18 T CA 0.682 62.664 62.100 -0.195 0.000 1.101 18 T CB 0.817 69.385 68.868 -0.501 0.000 0.905 18 T HN 1.219 nan 8.240 nan 0.000 0.516 19 A N 2.927 125.744 122.820 -0.005 0.000 2.387 19 A HA 0.843 5.162 4.320 -0.001 0.000 0.298 19 A C -0.779 176.930 177.584 0.208 0.000 1.165 19 A CA -0.742 51.353 52.037 0.097 0.000 0.814 19 A CB 1.357 20.419 19.000 0.104 0.000 1.357 19 A HN 0.611 nan 8.150 nan 0.000 0.443 20 V N 2.422 122.485 119.914 0.250 0.000 2.326 20 V HA 0.288 4.408 4.120 -0.001 0.000 0.281 20 V C -0.258 175.933 176.094 0.162 0.000 1.015 20 V CA -0.553 61.928 62.300 0.302 0.000 0.823 20 V CB 0.980 33.020 31.823 0.361 0.000 1.009 20 V HN 0.825 nan 8.190 nan 0.000 0.436 21 M N 5.606 125.281 119.600 0.124 0.000 2.232 21 M HA 0.241 4.720 4.480 -0.001 0.000 0.321 21 M C -1.174 175.157 176.300 0.053 0.000 1.101 21 M CA -2.315 53.033 55.300 0.080 0.000 1.181 21 M CB 0.030 32.670 32.600 0.067 0.000 1.432 21 M HN 0.184 nan 8.290 nan 0.000 0.457 22 P HA -0.198 nan 4.420 nan 0.000 0.217 22 P C -0.002 177.309 177.300 0.019 0.000 1.151 22 P CA 1.557 64.676 63.100 0.031 0.000 0.849 22 P CB -0.145 31.577 31.700 0.036 0.000 0.787 23 D N -1.663 118.746 120.400 0.016 0.000 2.400 23 D HA 0.287 4.926 4.640 -0.001 0.000 0.243 23 D C 0.974 177.265 176.300 -0.016 0.000 1.184 23 D CA 0.117 54.119 54.000 0.003 0.000 0.853 23 D CB -0.845 39.958 40.800 0.004 0.000 0.944 23 D HN 0.157 nan 8.370 nan 0.000 0.501 24 G N 0.436 109.227 108.800 -0.015 0.000 2.749 24 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.242 24 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.242 24 G C -0.333 174.509 174.900 -0.097 0.000 1.364 24 G CA -0.160 44.909 45.100 -0.052 0.000 0.888 24 G HN 0.942 nan 8.290 nan 0.000 0.566 25 Q N -2.714 116.935 119.800 -0.252 0.000 3.182 25 Q HA -0.002 4.337 4.340 -0.001 0.000 0.046 25 Q C -0.859 175.048 176.000 -0.156 0.000 1.680 25 Q CA 0.404 56.028 55.803 -0.299 0.000 0.262 25 Q CB -0.832 27.837 28.738 -0.115 0.000 0.583 25 Q HN 1.367 nan 8.270 nan 0.000 0.322 26 F N 3.694 123.677 119.950 0.055 0.000 2.396 26 F HA 0.618 5.144 4.527 -0.001 0.000 0.343 26 F C 0.720 176.522 175.800 0.004 0.000 1.104 26 F CA -0.074 57.946 58.000 0.033 0.000 1.161 26 F CB 1.344 40.366 39.000 0.037 0.000 1.146 26 F HN 0.334 nan 8.300 nan 0.000 0.522 27 K N 1.455 121.970 120.400 0.192 0.000 2.525 27 K HA 0.226 4.545 4.320 -0.001 0.000 0.254 27 K C -1.781 174.843 176.600 0.039 0.000 0.934 27 K CA -0.902 55.439 56.287 0.090 0.000 0.802 27 K CB 2.308 34.852 32.500 0.074 0.000 1.295 27 K HN 0.426 nan 8.250 nan 0.000 0.433 28 D N 2.825 123.227 120.400 0.004 0.000 2.374 28 D HA 0.204 4.843 4.640 -0.001 0.000 0.240 28 D C -0.250 176.043 176.300 -0.011 0.000 1.229 28 D CA -0.122 53.867 54.000 -0.018 0.000 0.895 28 D CB 0.287 41.066 40.800 -0.036 0.000 1.046 28 D HN 0.176 nan 8.370 nan 0.000 0.498 29 I N 1.263 121.845 120.570 0.020 0.000 2.577 29 I HA 0.293 4.462 4.170 -0.001 0.000 0.300 29 I C 0.429 176.521 176.117 -0.041 0.000 0.990 29 I CA -0.456 60.856 61.300 0.019 0.000 1.283 29 I CB 1.467 39.544 38.000 0.129 0.000 1.411 29 I HN 0.095 nan 8.210 nan 0.000 0.515 30 S N 4.368 119.966 115.700 -0.171 0.000 2.538 30 S HA 0.319 4.788 4.470 -0.001 0.000 0.288 30 S C 0.557 174.854 174.600 -0.505 0.000 1.108 30 S CA -0.544 57.440 58.200 -0.359 0.000 0.971 30 S CB 1.709 64.755 63.200 -0.256 0.000 1.041 30 S HN 0.583 nan 8.310 nan 0.000 0.483 31 L N 3.473 124.096 121.223 -1.000 0.000 2.261 31 L HA -0.096 4.244 4.340 -0.001 0.000 0.216 31 L C 2.122 178.818 176.870 -0.290 0.000 1.114 31 L CA 2.176 56.569 54.840 -0.746 0.000 0.777 31 L CB -0.893 40.572 42.059 -0.990 0.000 0.910 31 L HN 0.823 nan 8.230 nan 0.000 0.440 32 S N -2.048 113.473 115.700 -0.297 0.000 2.453 32 S HA -0.128 4.341 4.470 -0.001 0.000 0.231 32 S C 1.566 176.039 174.600 -0.213 0.000 1.005 32 S CA 0.753 58.836 58.200 -0.196 0.000 0.949 32 S CB -0.691 62.404 63.200 -0.176 0.000 0.774 32 S HN 0.484 nan 8.310 nan 0.000 0.510 33 D N 1.021 121.225 120.400 -0.326 0.000 2.315 33 D HA -0.101 4.539 4.640 -0.001 0.000 0.211 33 D C 0.490 176.389 176.300 -0.669 0.000 0.977 33 D CA 1.109 54.795 54.000 -0.524 0.000 0.894 33 D CB -0.298 40.059 40.800 -0.740 0.000 0.910 33 D HN 0.651 nan 8.370 nan 0.000 0.490 34 Y N -0.144 120.085 120.300 -0.118 0.000 2.555 34 Y HA 0.120 4.670 4.550 -0.001 0.000 0.259 34 Y C 0.949 176.811 175.900 -0.064 0.000 1.179 34 Y CA -0.661 57.394 58.100 -0.075 0.000 1.230 34 Y CB 0.250 38.667 38.460 -0.072 0.000 1.146 34 Y HN -0.320 nan 8.280 nan 0.000 0.526 35 K N 1.655 122.050 120.400 -0.007 0.000 2.430 35 K HA 0.153 4.472 4.320 -0.001 0.000 0.280 35 K C 0.892 177.493 176.600 0.001 0.000 1.063 35 K CA 1.387 57.664 56.287 -0.017 0.000 1.071 35 K CB -0.007 32.462 32.500 -0.052 0.000 0.899 35 K HN 0.636 nan 8.250 nan 0.000 0.473 36 G N 3.808 112.622 108.800 0.024 0.000 2.901 36 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.194 36 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.194 36 G C -0.616 174.335 174.900 0.086 0.000 1.020 36 G CA 0.082 45.207 45.100 0.041 0.000 0.787 36 G HN 0.640 nan 8.290 nan 0.000 0.477 37 K N -0.177 120.291 120.400 0.114 0.000 2.435 37 K HA 0.717 5.036 4.320 -0.001 0.000 0.251 37 K C -0.883 175.826 176.600 0.181 0.000 0.954 37 K CA -1.196 55.197 56.287 0.176 0.000 0.820 37 K CB 2.011 34.621 32.500 0.184 0.000 1.292 37 K HN -0.046 nan 8.250 nan 0.000 0.436 38 Y N 0.651 121.007 120.300 0.093 0.000 2.550 38 Y HA 0.138 4.687 4.550 -0.001 0.000 0.343 38 Y C 0.164 176.103 175.900 0.065 0.000 1.245 38 Y CA 0.293 58.448 58.100 0.091 0.000 1.462 38 Y CB 0.998 39.536 38.460 0.130 0.000 1.340 38 Y HN 0.254 nan 8.280 nan 0.000 0.604 39 V N 3.182 123.168 119.914 0.120 0.000 2.709 39 V HA 0.357 4.476 4.120 -0.001 0.000 0.308 39 V C -1.094 175.063 176.094 0.104 0.000 1.062 39 V CA -1.015 61.313 62.300 0.047 0.000 0.901 39 V CB 1.996 33.805 31.823 -0.023 0.000 1.003 39 V HN 0.394 nan 8.190 nan 0.000 0.425 40 V N 5.538 125.474 119.914 0.037 0.000 2.284 40 V HA 0.380 4.499 4.120 -0.001 0.000 0.274 40 V C -0.651 175.490 176.094 0.079 0.000 1.023 40 V CA -0.398 61.925 62.300 0.038 0.000 0.808 40 V CB 1.006 32.724 31.823 -0.175 0.000 1.035 40 V HN 0.673 nan 8.190 nan 0.000 0.445 41 F N 7.802 127.747 119.950 -0.007 0.000 2.404 41 F HA 0.788 5.314 4.527 -0.001 0.000 0.345 41 F C -0.529 175.288 175.800 0.028 0.000 1.110 41 F CA -1.918 56.021 58.000 -0.101 0.000 1.130 41 F CB 1.026 39.944 39.000 -0.137 0.000 1.129 41 F HN 0.433 nan 8.300 nan 0.000 0.500 42 F N 4.785 124.333 119.950 -0.670 0.000 2.591 42 F HA 0.725 5.251 4.527 -0.001 0.000 0.309 42 F C -2.227 173.162 175.800 -0.686 0.000 1.098 42 F CA -1.766 55.905 58.000 -0.549 0.000 0.937 42 F CB 0.825 39.650 39.000 -0.292 0.000 1.250 42 F HN 0.237 nan 8.300 nan 0.000 0.447 43 F N 2.716 122.539 119.950 -0.212 0.000 2.458 43 F HA 0.643 5.169 4.527 -0.001 0.000 0.330 43 F C -0.588 175.280 175.800 0.114 0.000 1.082 43 F CA -0.957 56.906 58.000 -0.228 0.000 0.995 43 F CB 1.779 40.669 39.000 -0.184 0.000 1.170 43 F HN 0.622 nan 8.300 nan 0.000 0.478 44 Y N 0.960 121.386 120.300 0.209 0.000 2.457 44 Y HA 0.586 5.135 4.550 -0.001 0.000 0.343 44 Y C -2.740 173.251 175.900 0.151 0.000 0.994 44 Y CA -2.833 55.398 58.100 0.219 0.000 1.031 44 Y CB 0.987 39.601 38.460 0.256 0.000 1.246 44 Y HN 0.271 nan 8.280 nan 0.000 0.449 45 P HA -0.251 nan 4.420 nan 0.000 0.217 45 P C -0.343 176.990 177.300 0.055 0.000 0.848 45 P CA 1.946 65.118 63.100 0.120 0.000 1.049 45 P CB 0.222 32.010 31.700 0.147 0.000 0.690 46 L N -3.304 117.989 121.223 0.116 0.000 2.183 46 L HA 0.441 4.780 4.340 -0.001 0.000 0.253 46 L C -0.175 176.734 176.870 0.066 0.000 1.048 46 L CA -0.923 53.941 54.840 0.040 0.000 0.890 46 L CB 1.175 43.207 42.059 -0.045 0.000 1.476 46 L HN -0.189 nan 8.230 nan 0.000 0.455 47 D N -0.830 119.470 120.400 -0.167 0.000 2.217 47 D HA 0.496 5.135 4.640 -0.001 0.000 0.248 47 D C -0.695 175.059 176.300 -0.909 0.000 1.008 47 D CA 0.095 53.582 54.000 -0.854 0.000 0.914 47 D CB 1.035 41.532 40.800 -0.505 0.000 1.182 47 D HN 0.347 nan 8.370 nan 0.000 0.451 48 F N -1.044 117.837 119.950 -1.781 0.000 3.058 48 F HA -0.257 4.269 4.527 -0.001 0.000 0.295 48 F C 0.829 176.331 175.800 -0.498 0.000 0.875 48 F CA 0.622 58.131 58.000 -0.818 0.000 1.150 48 F CB -2.273 36.403 39.000 -0.541 0.000 1.175 48 F HN 0.277 nan 8.300 nan 0.000 0.599 49 T N -3.513 110.792 114.554 -0.414 0.000 2.797 49 T HA 0.800 5.149 4.350 -0.001 0.000 0.267 49 T C 0.817 175.153 174.700 -0.608 0.000 0.986 49 T CA -0.146 61.492 62.100 -0.771 0.000 0.999 49 T CB 1.079 69.640 68.868 -0.510 0.000 1.508 49 T HN -0.105 nan 8.240 nan 0.000 0.595 50 F N -0.383 119.656 119.950 0.148 0.000 2.429 50 F HA 0.303 4.829 4.527 -0.001 0.000 0.245 50 F C 2.721 178.591 175.800 0.116 0.000 1.048 50 F CA -0.367 57.711 58.000 0.130 0.000 1.013 50 F CB -1.424 37.634 39.000 0.096 0.000 1.141 50 F HN 0.244 nan 8.300 nan 0.000 0.653 51 V N 0.441 120.534 119.914 0.297 0.000 2.363 51 V HA -0.331 3.788 4.120 -0.001 0.000 0.254 51 V C 2.296 178.467 176.094 0.130 0.000 1.074 51 V CA 2.230 64.638 62.300 0.180 0.000 1.069 51 V CB -1.411 30.513 31.823 0.168 0.000 0.659 51 V HN 0.406 nan 8.190 nan 0.000 0.455 52 S N 0.649 116.432 115.700 0.138 0.000 2.365 52 S HA -0.144 4.326 4.470 -0.001 0.000 0.221 52 S C 0.307 174.916 174.600 0.014 0.000 1.037 52 S CA 2.176 60.439 58.200 0.105 0.000 1.060 52 S CB -1.583 61.707 63.200 0.151 0.000 0.974 52 S HN 0.613 nan 8.310 nan 0.000 0.427 53 P HA -0.115 nan 4.420 nan 0.000 0.219 53 P C 1.605 178.834 177.300 -0.119 0.000 1.146 53 P CA 1.720 64.735 63.100 -0.143 0.000 0.808 53 P CB -0.591 31.068 31.700 -0.069 0.000 0.779 54 T N -2.807 111.730 114.554 -0.028 0.000 2.904 54 T HA -0.082 4.267 4.350 -0.001 0.000 0.267 54 T C 1.834 176.487 174.700 -0.078 0.000 1.059 54 T CA 0.924 62.999 62.100 -0.041 0.000 1.137 54 T CB -0.669 68.199 68.868 -0.000 0.000 0.879 54 T HN 0.168 nan 8.240 nan 0.000 0.467 55 E N 0.484 120.650 120.200 -0.057 0.000 2.046 55 E HA 0.025 4.375 4.350 -0.001 0.000 0.190 55 E C 2.143 178.715 176.600 -0.048 0.000 0.982 55 E CA 1.142 57.493 56.400 -0.082 0.000 0.800 55 E CB -0.222 29.482 29.700 0.006 0.000 0.756 55 E HN 0.574 nan 8.360 nan 0.000 0.449 56 I N 1.806 122.369 120.570 -0.011 0.000 2.202 56 I HA -0.210 3.959 4.170 -0.001 0.000 0.242 56 I C 2.176 178.300 176.117 0.011 0.000 1.091 56 I CA 1.140 62.484 61.300 0.073 0.000 1.368 56 I CB -0.377 37.548 38.000 -0.126 0.000 1.058 56 I HN 0.129 nan 8.210 nan 0.000 0.410 57 I N 1.071 121.575 120.570 -0.110 0.000 2.493 57 I HA -0.095 4.075 4.170 -0.001 0.000 0.254 57 I C 2.289 178.370 176.117 -0.060 0.000 1.160 57 I CA 1.885 63.128 61.300 -0.095 0.000 1.445 57 I CB -2.211 35.708 38.000 -0.135 0.000 1.086 57 I HN 0.301 nan 8.210 nan 0.000 0.433 58 A N 0.764 123.520 122.820 -0.107 0.000 1.972 58 A HA -0.156 4.163 4.320 -0.001 0.000 0.219 58 A C 1.968 179.451 177.584 -0.168 0.000 1.169 58 A CA 1.527 53.460 52.037 -0.173 0.000 0.635 58 A CB -0.990 17.839 19.000 -0.286 0.000 0.810 58 A HN 0.448 nan 8.150 nan 0.000 0.446 59 F N -0.646 119.275 119.950 -0.049 0.000 2.219 59 F HA 0.009 4.536 4.527 -0.001 0.000 0.294 59 F C 2.876 178.703 175.800 0.045 0.000 1.086 59 F CA 1.055 59.048 58.000 -0.012 0.000 1.330 59 F CB -0.551 38.379 39.000 -0.115 0.000 1.047 59 F HN 0.242 nan 8.300 nan 0.000 0.495 60 S N -0.164 115.658 115.700 0.203 0.000 2.382 60 S HA -0.177 4.292 4.470 -0.001 0.000 0.228 60 S C 1.793 176.451 174.600 0.096 0.000 1.027 60 S CA 1.799 60.072 58.200 0.122 0.000 0.991 60 S CB -0.360 62.867 63.200 0.045 0.000 0.823 60 S HN 0.264 nan 8.310 nan 0.000 0.469 61 D N 0.808 121.245 120.400 0.062 0.000 2.144 61 D HA 0.013 4.652 4.640 -0.001 0.000 0.200 61 D C 1.890 178.228 176.300 0.063 0.000 0.978 61 D CA 0.824 54.846 54.000 0.037 0.000 0.833 61 D CB -0.153 40.645 40.800 -0.004 0.000 0.961 61 D HN 0.386 nan 8.370 nan 0.000 0.470 62 R N 0.491 121.056 120.500 0.108 0.000 2.317 62 R HA 0.313 4.652 4.340 -0.001 0.000 0.208 62 R C 1.818 178.275 176.300 0.261 0.000 0.914 62 R CA 0.221 56.399 56.100 0.130 0.000 1.060 62 R CB 0.162 30.527 30.300 0.108 0.000 1.015 62 R HN 0.026 nan 8.270 nan 0.000 0.498 63 A N 1.975 124.976 122.820 0.302 0.000 1.896 63 A HA -0.253 4.066 4.320 -0.001 0.000 0.220 63 A C 1.964 179.715 177.584 0.278 0.000 1.206 63 A CA 1.540 53.787 52.037 0.351 0.000 0.647 63 A CB -0.298 18.826 19.000 0.206 0.000 0.828 63 A HN 0.170 nan 8.150 nan 0.000 0.455 64 E N -0.253 120.038 120.200 0.153 0.000 2.147 64 E HA -0.229 4.120 4.350 -0.001 0.000 0.199 64 E C 1.942 178.583 176.600 0.069 0.000 1.005 64 E CA 1.584 58.043 56.400 0.098 0.000 0.810 64 E CB -0.340 29.394 29.700 0.056 0.000 0.736 64 E HN 0.807 nan 8.360 nan 0.000 0.460 65 E N -0.771 119.439 120.200 0.017 0.000 2.077 65 E HA -0.159 4.191 4.350 -0.001 0.000 0.193 65 E C 2.012 178.523 176.600 -0.148 0.000 0.989 65 E CA 0.903 57.231 56.400 -0.120 0.000 0.800 65 E CB -0.215 29.328 29.700 -0.262 0.000 0.746 65 E HN 0.259 nan 8.360 nan 0.000 0.452 66 F N 1.293 121.290 119.950 0.079 0.000 2.146 66 F HA -0.118 4.408 4.527 -0.001 0.000 0.298 66 F C 2.484 178.330 175.800 0.077 0.000 1.096 66 F CA 0.973 59.026 58.000 0.089 0.000 1.275 66 F CB -0.115 38.953 39.000 0.113 0.000 1.008 66 F HN -0.132 nan 8.300 nan 0.000 0.480 67 K N 1.139 121.686 120.400 0.244 0.000 2.063 67 K HA -0.223 4.096 4.320 -0.001 0.000 0.208 67 K C 1.851 178.520 176.600 0.114 0.000 1.048 67 K CA 1.552 57.936 56.287 0.162 0.000 0.928 67 K CB -0.157 32.421 32.500 0.130 0.000 0.713 67 K HN 0.215 nan 8.250 nan 0.000 0.442 68 K N 0.348 120.796 120.400 0.080 0.000 2.280 68 K HA -0.096 4.223 4.320 -0.001 0.000 0.202 68 K C 1.665 178.300 176.600 0.058 0.000 1.047 68 K CA 0.883 57.202 56.287 0.052 0.000 0.942 68 K CB -0.004 32.509 32.500 0.022 0.000 0.739 68 K HN 0.252 nan 8.250 nan 0.000 0.457 69 L N 0.726 121.992 121.223 0.073 0.000 2.611 69 L HA 0.062 4.402 4.340 -0.001 0.000 0.229 69 L C 0.270 177.206 176.870 0.109 0.000 1.137 69 L CA -0.174 54.711 54.840 0.074 0.000 0.901 69 L CB -0.598 41.499 42.059 0.065 0.000 1.098 69 L HN 0.353 nan 8.230 nan 0.000 0.456 70 N N 0.376 119.152 118.700 0.127 0.000 2.727 70 N HA -0.232 4.507 4.740 -0.001 0.000 0.251 70 N C -0.618 175.012 175.510 0.201 0.000 1.040 70 N CA 0.181 53.320 53.050 0.148 0.000 0.712 70 N CB -0.692 37.877 38.487 0.136 0.000 0.912 70 N HN 0.353 nan 8.380 nan 0.000 0.545 71 C N 2.101 121.532 119.300 0.219 0.000 2.383 71 C HA 0.415 4.874 4.460 -0.001 0.000 0.330 71 C C 0.144 175.231 174.990 0.161 0.000 1.168 71 C CA -0.606 58.563 59.018 0.252 0.000 1.374 71 C CB 1.237 29.190 27.740 0.355 0.000 2.014 71 C HN 0.574 nan 8.230 nan 0.000 0.439 72 Q N 3.666 123.502 119.800 0.060 0.000 2.288 72 Q HA 0.628 4.967 4.340 -0.001 0.000 0.254 72 Q C -0.869 175.029 176.000 -0.169 0.000 0.932 72 Q CA 0.136 55.884 55.803 -0.093 0.000 0.902 72 Q CB 1.265 29.811 28.738 -0.321 0.000 1.203 72 Q HN 0.683 nan 8.270 nan 0.000 0.415 73 V N 5.791 125.590 119.914 -0.190 0.000 2.581 73 V HA 0.592 4.712 4.120 -0.001 0.000 0.303 73 V C -0.271 175.709 176.094 -0.190 0.000 1.041 73 V CA -0.646 61.510 62.300 -0.240 0.000 0.907 73 V CB 1.661 33.275 31.823 -0.347 0.000 0.994 73 V HN 0.766 nan 8.190 nan 0.000 0.442 74 I N 2.736 123.213 120.570 -0.155 0.000 2.607 74 I HA 0.630 4.799 4.170 -0.001 0.000 0.290 74 I C 0.372 176.203 176.117 -0.477 0.000 1.129 74 I CA -0.453 60.737 61.300 -0.183 0.000 1.042 74 I CB 2.245 40.181 38.000 -0.108 0.000 1.242 74 I HN 0.716 nan 8.210 nan 0.000 0.421 75 G N 3.543 111.953 108.800 -0.650 0.000 2.461 75 G HA2 0.879 4.838 3.960 -0.001 0.000 0.329 75 G HA3 0.879 4.838 3.960 -0.001 0.000 0.329 75 G C -1.213 173.274 174.900 -0.689 0.000 1.170 75 G CA -0.567 43.771 45.100 -1.270 0.000 0.935 75 G HN 0.859 nan 8.290 nan 0.000 0.492 76 A N -0.183 122.179 122.820 -0.764 0.000 2.589 76 A HA 0.866 5.185 4.320 -0.001 0.000 0.296 76 A C -0.338 176.802 177.584 -0.739 0.000 1.062 76 A CA 0.123 51.785 52.037 -0.624 0.000 0.686 76 A CB 1.526 20.024 19.000 -0.835 0.000 1.282 76 A HN 2.168 nan 8.150 nan 0.000 0.404 77 S N -0.196 115.218 115.700 -0.478 0.000 2.625 77 S HA 0.552 5.022 4.470 -0.001 0.000 0.271 77 S C 0.739 175.262 174.600 -0.129 0.000 1.161 77 S CA 0.088 58.010 58.200 -0.464 0.000 0.820 77 S CB 0.800 63.503 63.200 -0.829 0.000 1.137 77 S HN 2.032 nan 8.310 nan 0.000 0.470 78 V N -1.058 118.794 119.914 -0.104 0.000 2.809 78 V HA 0.116 4.236 4.120 -0.001 0.000 0.256 78 V C 0.618 176.658 176.094 -0.089 0.000 1.080 78 V CA 0.953 63.210 62.300 -0.071 0.000 1.102 78 V CB -1.331 30.453 31.823 -0.065 0.000 0.705 78 V HN 0.819 nan 8.190 nan 0.000 0.475 79 D N 2.767 123.114 120.400 -0.089 0.000 2.443 79 D HA 0.090 4.729 4.640 -0.001 0.000 0.234 79 D C 0.775 176.889 176.300 -0.310 0.000 1.172 79 D CA 1.092 55.011 54.000 -0.135 0.000 0.878 79 D CB 0.958 41.735 40.800 -0.037 0.000 1.204 79 D HN 0.663 nan 8.370 nan 0.000 0.453 80 S N 0.367 115.945 115.700 -0.205 0.000 2.608 80 S HA 0.010 4.480 4.470 -0.001 0.000 0.261 80 S C 1.245 175.643 174.600 -0.336 0.000 1.314 80 S CA -0.230 57.866 58.200 -0.173 0.000 0.992 80 S CB 0.533 63.723 63.200 -0.016 0.000 0.935 80 S HN 0.635 nan 8.310 nan 0.000 0.564 81 H N -0.312 118.465 119.070 -0.487 0.000 2.389 81 H HA 0.043 4.598 4.556 -0.001 0.000 0.299 81 H C 1.240 176.425 175.328 -0.238 0.000 1.081 81 H CA 1.074 56.852 56.048 -0.450 0.000 1.345 81 H CB -0.542 28.770 29.762 -0.749 0.000 1.393 81 H HN 0.515 nan 8.280 nan 0.000 0.520 82 F N 0.943 120.551 119.950 -0.571 0.000 2.202 82 F HA -0.207 4.319 4.527 -0.001 0.000 0.301 82 F C 2.831 178.647 175.800 0.027 0.000 1.082 82 F CA 0.877 58.738 58.000 -0.231 0.000 1.313 82 F CB -0.906 37.926 39.000 -0.280 0.000 1.024 82 F HN 0.427 nan 8.300 nan 0.000 0.495 83 C N -0.284 119.117 119.300 0.168 0.000 2.489 83 C HA -0.175 4.284 4.460 -0.001 0.000 0.279 83 C C 2.993 178.225 174.990 0.404 0.000 1.266 83 C CA 0.992 60.167 59.018 0.262 0.000 1.707 83 C CB -1.203 26.627 27.740 0.149 0.000 2.059 83 C HN 0.427 nan 8.230 nan 0.000 0.481 84 H N 0.175 119.405 119.070 0.265 0.000 2.460 84 H HA -0.112 4.444 4.556 -0.001 0.000 0.297 84 H C 1.853 177.369 175.328 0.314 0.000 1.103 84 H CA 1.874 58.110 56.048 0.313 0.000 1.292 84 H CB -0.623 29.296 29.762 0.260 0.000 1.376 84 H HN 0.439 nan 8.280 nan 0.000 0.531 85 L N 0.310 121.797 121.223 0.440 0.000 2.068 85 L HA 0.126 4.465 4.340 -0.001 0.000 0.204 85 L C 2.403 179.475 176.870 0.336 0.000 1.076 85 L CA 1.673 56.731 54.840 0.364 0.000 0.753 85 L CB -1.066 41.234 42.059 0.401 0.000 0.910 85 L HN 0.162 nan 8.230 nan 0.000 0.439 86 A N -1.557 121.495 122.820 0.386 0.000 2.076 86 A HA -0.256 4.063 4.320 -0.001 0.000 0.220 86 A C 2.074 179.985 177.584 0.546 0.000 1.160 86 A CA 1.578 53.858 52.037 0.406 0.000 0.653 86 A CB -1.171 18.061 19.000 0.387 0.000 0.801 86 A HN 0.710 nan 8.150 nan 0.000 0.455 87 W N 1.002 122.441 121.300 0.232 0.000 2.441 87 W HA -0.049 4.610 4.660 -0.001 0.000 0.302 87 W C 2.000 178.482 176.519 -0.061 0.000 1.191 87 W CA 1.076 58.337 57.345 -0.139 0.000 1.327 87 W CB -0.554 28.560 29.460 -0.578 0.000 1.128 87 W HN 0.458 nan 8.180 nan 0.000 0.522 88 I N -0.009 120.613 120.570 0.087 0.000 2.454 88 I HA -0.161 4.008 4.170 -0.001 0.000 0.254 88 I C 0.780 176.900 176.117 0.005 0.000 1.156 88 I CA 1.693 62.953 61.300 -0.065 0.000 1.433 88 I CB -0.765 37.223 38.000 -0.020 0.000 1.082 88 I HN -0.183 nan 8.210 nan 0.000 0.432 89 N N 2.062 120.826 118.700 0.106 0.000 2.623 89 N HA 0.150 4.889 4.740 -0.001 0.000 0.263 89 N C -0.748 174.844 175.510 0.137 0.000 1.218 89 N CA 0.272 53.386 53.050 0.108 0.000 0.949 89 N CB 0.260 38.825 38.487 0.130 0.000 1.270 89 N HN 0.382 nan 8.380 nan 0.000 0.507 90 T N 1.012 115.634 114.554 0.114 0.000 2.937 90 T HA 0.295 4.644 4.350 -0.001 0.000 0.297 90 T C -2.732 172.007 174.700 0.066 0.000 0.991 90 T CA -1.320 60.872 62.100 0.154 0.000 0.990 90 T CB 2.612 71.674 68.868 0.324 0.000 0.991 90 T HN -0.117 nan 8.240 nan 0.000 0.440 91 P HA 0.034 nan 4.420 nan 0.000 0.260 91 P C 0.811 178.125 177.300 0.023 0.000 1.172 91 P CA 0.132 63.254 63.100 0.036 0.000 0.760 91 P CB 0.525 32.256 31.700 0.052 0.000 0.773 92 K N 3.224 123.614 120.400 -0.017 0.000 2.089 92 K HA -0.249 4.070 4.320 -0.001 0.000 0.210 92 K C 1.533 178.143 176.600 0.017 0.000 1.048 92 K CA 1.864 58.133 56.287 -0.031 0.000 0.926 92 K CB -0.185 32.288 32.500 -0.044 0.000 0.714 92 K HN 0.469 nan 8.250 nan 0.000 0.448 93 K N 0.491 120.907 120.400 0.027 0.000 2.147 93 K HA -0.117 4.202 4.320 -0.001 0.000 0.205 93 K C 1.866 178.509 176.600 0.072 0.000 1.049 93 K CA 0.793 57.105 56.287 0.043 0.000 0.936 93 K CB 0.055 32.576 32.500 0.035 0.000 0.722 93 K HN 0.117 nan 8.250 nan 0.000 0.446 94 Q N -0.211 119.640 119.800 0.085 0.000 2.415 94 Q HA 0.009 4.348 4.340 -0.001 0.000 0.206 94 Q C 0.876 176.986 176.000 0.182 0.000 0.946 94 Q CA 0.702 56.580 55.803 0.125 0.000 0.951 94 Q CB 0.727 29.543 28.738 0.130 0.000 1.026 94 Q HN 0.599 nan 8.270 nan 0.000 0.510 95 G N -0.359 108.538 108.800 0.162 0.000 2.176 95 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.253 95 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.253 95 G C 0.558 175.603 174.900 0.242 0.000 0.979 95 G CA 0.083 45.319 45.100 0.226 0.000 0.641 95 G HN 0.590 nan 8.290 nan 0.000 0.530 96 G N -1.013 107.860 108.800 0.122 0.000 2.516 96 G HA2 0.577 4.536 3.960 -0.001 0.000 0.276 96 G HA3 0.577 4.536 3.960 -0.001 0.000 0.276 96 G C 1.123 175.756 174.900 -0.446 0.000 1.390 96 G CA 0.015 45.062 45.100 -0.089 0.000 1.050 96 G HN 0.529 nan 8.290 nan 0.000 0.519 97 L N -0.418 120.409 121.223 -0.660 0.000 2.577 97 L HA 0.343 4.683 4.340 -0.001 0.000 0.225 97 L C 1.542 178.224 176.870 -0.313 0.000 1.053 97 L CA 0.641 55.109 54.840 -0.621 0.000 0.866 97 L CB -0.500 41.035 42.059 -0.874 0.000 1.132 97 L HN 0.981 nan 8.230 nan 0.000 0.486 98 G N 1.134 109.801 108.800 -0.222 0.000 2.741 98 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.222 98 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.222 98 G C -2.567 172.273 174.900 -0.100 0.000 1.364 98 G CA -0.670 44.361 45.100 -0.115 0.000 0.866 98 G HN 0.081 nan 8.290 nan 0.000 0.555 99 P HA 0.223 nan 4.420 nan 0.000 0.266 99 P C -0.241 177.027 177.300 -0.053 0.000 1.186 99 P CA 0.490 63.567 63.100 -0.040 0.000 0.767 99 P CB 0.448 32.135 31.700 -0.022 0.000 0.820 100 M N 2.653 122.231 119.600 -0.037 0.000 2.602 100 M HA 0.249 4.728 4.480 -0.001 0.000 0.312 100 M C 0.754 177.054 176.300 0.000 0.000 1.181 100 M CA -0.491 54.790 55.300 -0.032 0.000 0.910 100 M CB 1.750 34.324 32.600 -0.044 0.000 1.723 100 M HN 0.260 nan 8.290 nan 0.000 0.459 101 N N 1.978 120.689 118.700 0.017 0.000 2.235 101 N HA 0.321 5.060 4.740 -0.001 0.000 0.231 101 N C -0.542 174.996 175.510 0.046 0.000 1.177 101 N CA 0.169 53.241 53.050 0.036 0.000 0.874 101 N CB 1.277 39.793 38.487 0.048 0.000 1.097 101 N HN 0.670 nan 8.380 nan 0.000 0.518 102 I N -2.786 117.806 120.570 0.036 0.000 2.802 102 I HA 0.615 4.784 4.170 -0.001 0.000 0.298 102 I C -2.948 173.175 176.117 0.010 0.000 1.176 102 I CA -2.391 58.924 61.300 0.025 0.000 1.025 102 I CB 2.981 41.000 38.000 0.033 0.000 1.243 102 I HN -0.299 nan 8.210 nan 0.000 0.424 103 P HA 0.216 nan 4.420 nan 0.000 0.276 103 P C -1.162 176.124 177.300 -0.022 0.000 1.230 103 P CA -0.174 62.937 63.100 0.020 0.000 0.776 103 P CB 1.417 33.143 31.700 0.042 0.000 0.888 104 L N 4.550 125.779 121.223 0.010 0.000 2.337 104 L HA 0.208 4.547 4.340 -0.001 0.000 0.269 104 L C 0.490 177.408 176.870 0.079 0.000 1.018 104 L CA -0.806 54.010 54.840 -0.040 0.000 0.876 104 L CB 0.925 42.914 42.059 -0.116 0.000 1.236 104 L HN 0.220 nan 8.230 nan 0.000 0.436 105 V N 1.256 121.177 119.914 0.010 0.000 2.924 105 V HA 0.577 4.696 4.120 -0.001 0.000 0.305 105 V C 0.400 176.552 176.094 0.097 0.000 1.073 105 V CA -0.026 62.298 62.300 0.039 0.000 1.098 105 V CB 1.640 33.434 31.823 -0.049 0.000 1.000 105 V HN 0.769 nan 8.190 nan 0.000 0.484 106 S N 2.167 117.882 115.700 0.025 0.000 2.475 106 S HA 0.514 4.983 4.470 -0.001 0.000 0.298 106 S C -0.620 173.938 174.600 -0.071 0.000 1.119 106 S CA -0.373 57.796 58.200 -0.052 0.000 1.085 106 S CB 1.091 64.197 63.200 -0.156 0.000 1.028 106 S HN 1.113 nan 8.310 nan 0.000 0.489 107 D N 3.978 124.341 120.400 -0.062 0.000 2.656 107 D HA 0.353 4.992 4.640 -0.001 0.000 0.303 107 D C -1.745 174.534 176.300 -0.035 0.000 1.199 107 D CA -1.637 52.342 54.000 -0.034 0.000 0.797 107 D CB 1.119 41.926 40.800 0.012 0.000 1.170 107 D HN 0.300 nan 8.370 nan 0.000 0.509 108 P HA -0.035 nan 4.420 nan 0.000 0.237 108 P C 0.692 177.976 177.300 -0.027 0.000 1.178 108 P CA 0.421 63.498 63.100 -0.039 0.000 0.766 108 P CB 0.431 32.109 31.700 -0.037 0.000 0.876 109 K N -0.401 119.987 120.400 -0.020 0.000 2.358 109 K HA 0.163 4.482 4.320 -0.001 0.000 0.197 109 K C 0.372 176.965 176.600 -0.011 0.000 1.025 109 K CA -0.250 56.029 56.287 -0.013 0.000 1.104 109 K CB 0.183 32.679 32.500 -0.007 0.000 0.855 109 K HN -0.215 nan 8.250 nan 0.000 0.531 110 R N -0.631 119.862 120.500 -0.012 0.000 3.932 110 R HA -0.204 4.135 4.340 -0.001 0.000 0.318 110 R C 1.341 177.641 176.300 -0.001 0.000 1.219 110 R CA 1.442 57.533 56.100 -0.015 0.000 0.889 110 R CB -3.018 27.261 30.300 -0.037 0.000 1.309 110 R HN 0.481 nan 8.270 nan 0.000 0.537 111 T N -2.778 111.787 114.554 0.018 0.000 2.812 111 T HA 0.042 4.391 4.350 -0.001 0.000 0.264 111 T C 1.775 176.518 174.700 0.071 0.000 1.042 111 T CA 1.204 63.323 62.100 0.032 0.000 1.140 111 T CB -0.103 68.786 68.868 0.035 0.000 0.870 111 T HN 0.300 nan 8.240 nan 0.000 0.445 112 I N 2.252 122.889 120.570 0.113 0.000 2.179 112 I HA -0.087 4.082 4.170 -0.001 0.000 0.242 112 I C 3.250 179.516 176.117 0.248 0.000 1.088 112 I CA 1.389 62.829 61.300 0.233 0.000 1.357 112 I CB -1.242 36.872 38.000 0.189 0.000 1.051 112 I HN 0.356 nan 8.210 nan 0.000 0.409 113 A N 0.716 123.573 122.820 0.061 0.000 1.858 113 A HA -0.266 4.053 4.320 -0.001 0.000 0.216 113 A C 2.323 179.821 177.584 -0.143 0.000 1.190 113 A CA 1.747 53.618 52.037 -0.276 0.000 0.617 113 A CB -0.870 17.987 19.000 -0.238 0.000 0.827 113 A HN 0.452 nan 8.150 nan 0.000 0.443 114 Q N -0.668 119.098 119.800 -0.056 0.000 2.112 114 Q HA -0.263 4.076 4.340 -0.001 0.000 0.206 114 Q C 1.715 177.699 176.000 -0.027 0.000 0.987 114 Q CA 1.930 57.711 55.803 -0.036 0.000 0.858 114 Q CB -0.294 28.431 28.738 -0.022 0.000 0.905 114 Q HN 0.686 nan 8.270 nan 0.000 0.420 115 D N -0.724 119.675 120.400 -0.001 0.000 2.123 115 D HA -0.169 4.471 4.640 -0.001 0.000 0.196 115 D C 0.923 177.101 176.300 -0.204 0.000 0.992 115 D CA 1.204 55.162 54.000 -0.069 0.000 0.833 115 D CB -0.092 40.695 40.800 -0.022 0.000 0.954 115 D HN 0.301 nan 8.370 nan 0.000 0.455 116 Y N -0.167 120.058 120.300 -0.125 0.000 2.490 116 Y HA 0.263 4.812 4.550 -0.001 0.000 0.281 116 Y C 1.436 177.312 175.900 -0.040 0.000 1.174 116 Y CA 0.238 58.211 58.100 -0.210 0.000 1.295 116 Y CB 0.132 38.300 38.460 -0.486 0.000 1.062 116 Y HN -0.048 nan 8.280 nan 0.000 0.522 117 G N 1.137 109.952 108.800 0.026 0.000 2.372 117 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.297 117 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.297 117 G C 0.338 175.303 174.900 0.109 0.000 1.005 117 G CA 0.773 45.907 45.100 0.058 0.000 1.173 117 G HN 0.748 nan 8.290 nan 0.000 0.511 118 V N -2.105 117.819 119.914 0.017 0.000 3.355 118 V HA 0.574 4.693 4.120 -0.001 0.000 0.330 118 V C 0.647 176.715 176.094 -0.044 0.000 1.479 118 V CA -0.240 62.099 62.300 0.066 0.000 1.150 118 V CB 0.149 31.933 31.823 -0.064 0.000 1.044 118 V HN 0.530 nan 8.190 nan 0.000 0.501 119 L N 1.964 123.133 121.223 -0.089 0.000 2.349 119 L HA 0.497 4.836 4.340 -0.001 0.000 0.275 119 L C 0.447 177.190 176.870 -0.211 0.000 1.115 119 L CA -0.271 54.469 54.840 -0.167 0.000 0.820 119 L CB 1.116 43.105 42.059 -0.117 0.000 1.135 119 L HN 0.169 nan 8.230 nan 0.000 0.445 120 K N 4.714 124.867 120.400 -0.411 0.000 2.291 120 K HA 0.217 4.536 4.320 -0.001 0.000 0.242 120 K C 0.760 177.220 176.600 -0.233 0.000 1.098 120 K CA 0.196 56.179 56.287 -0.507 0.000 1.036 120 K CB 1.030 32.971 32.500 -0.932 0.000 1.655 120 K HN 0.875 nan 8.250 nan 0.000 0.432 121 A N 3.186 125.934 122.820 -0.121 0.000 1.909 121 A HA -0.254 4.065 4.320 -0.001 0.000 0.221 121 A C 1.364 178.909 177.584 -0.065 0.000 1.223 121 A CA 2.420 54.414 52.037 -0.072 0.000 0.658 121 A CB -0.440 18.542 19.000 -0.031 0.000 0.831 121 A HN 0.864 nan 8.150 nan 0.000 0.462 122 D N -0.837 119.529 120.400 -0.055 0.000 2.403 122 D HA -0.114 4.525 4.640 -0.001 0.000 0.227 122 D C 1.031 177.299 176.300 -0.053 0.000 0.995 122 D CA 1.305 55.282 54.000 -0.039 0.000 0.928 122 D CB -0.301 40.489 40.800 -0.015 0.000 0.887 122 D HN 0.773 nan 8.370 nan 0.000 0.529 123 E N -1.156 118.992 120.200 -0.087 0.000 2.633 123 E HA 0.222 4.572 4.350 -0.001 0.000 0.222 123 E C 0.934 177.478 176.600 -0.094 0.000 0.899 123 E CA 0.205 56.553 56.400 -0.086 0.000 1.292 123 E CB 1.055 30.694 29.700 -0.101 0.000 1.257 123 E HN 0.222 nan 8.360 nan 0.000 0.626 124 G N 2.261 110.996 108.800 -0.109 0.000 2.249 124 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.273 124 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.273 124 G C -0.186 174.646 174.900 -0.114 0.000 1.036 124 G CA 0.521 45.562 45.100 -0.099 0.000 0.824 124 G HN 0.132 nan 8.290 nan 0.000 0.504 125 I N 0.631 121.104 120.570 -0.162 0.000 2.608 125 I HA 0.590 4.759 4.170 -0.001 0.000 0.295 125 I C 0.703 176.672 176.117 -0.247 0.000 1.049 125 I CA -0.817 60.384 61.300 -0.165 0.000 1.063 125 I CB 2.090 40.004 38.000 -0.143 0.000 1.248 125 I HN 0.353 nan 8.210 nan 0.000 0.424 126 S N 4.513 120.106 115.700 -0.180 0.000 2.601 126 S HA 0.596 5.065 4.470 -0.001 0.000 0.271 126 S C -0.051 174.483 174.600 -0.111 0.000 1.305 126 S CA -0.465 57.622 58.200 -0.189 0.000 1.022 126 S CB 0.567 63.696 63.200 -0.119 0.000 0.940 126 S HN 0.225 nan 8.310 nan 0.000 0.525 127 F N 0.894 120.832 119.950 -0.019 0.000 2.299 127 F HA 0.393 4.919 4.527 -0.001 0.000 0.293 127 F C 1.674 177.522 175.800 0.079 0.000 1.252 127 F CA -0.987 57.030 58.000 0.028 0.000 1.160 127 F CB 0.444 39.450 39.000 0.010 0.000 1.405 127 F HN 0.512 nan 8.300 nan 0.000 0.517 128 R N 0.552 121.257 120.500 0.340 0.000 3.701 128 R HA 0.302 4.641 4.340 -0.001 0.000 0.210 128 R C -0.117 176.291 176.300 0.181 0.000 1.598 128 R CA -0.278 55.976 56.100 0.257 0.000 1.427 128 R CB -0.604 29.820 30.300 0.206 0.000 1.339 128 R HN 0.659 nan 8.270 nan 0.000 0.720 129 G N 1.697 110.622 108.800 0.209 0.000 2.343 129 G HA2 0.485 4.444 3.960 -0.001 0.000 0.319 129 G HA3 0.485 4.444 3.960 -0.001 0.000 0.319 129 G C -1.113 173.813 174.900 0.043 0.000 1.126 129 G CA -0.514 44.620 45.100 0.056 0.000 0.889 129 G HN 0.363 nan 8.290 nan 0.000 0.457 130 L N 1.685 122.747 121.223 -0.267 0.000 2.381 130 L HA 0.874 5.214 4.340 -0.001 0.000 0.268 130 L C -1.535 175.051 176.870 -0.472 0.000 0.997 130 L CA -1.010 53.738 54.840 -0.153 0.000 0.818 130 L CB 1.738 43.792 42.059 -0.008 0.000 1.310 130 L HN 0.446 nan 8.230 nan 0.000 0.416 131 F N 5.662 125.692 119.950 0.134 0.000 2.565 131 F HA 0.558 5.084 4.527 -0.001 0.000 0.313 131 F C -0.352 175.554 175.800 0.177 0.000 1.091 131 F CA -0.796 57.322 58.000 0.196 0.000 0.915 131 F CB 2.172 41.358 39.000 0.311 0.000 1.208 131 F HN 0.236 nan 8.300 nan 0.000 0.453 132 I N 6.085 126.841 120.570 0.311 0.000 2.439 132 I HA 0.456 4.625 4.170 -0.001 0.000 0.283 132 I C -1.668 174.528 176.117 0.132 0.000 1.023 132 I CA -0.591 60.853 61.300 0.241 0.000 1.100 132 I CB 1.095 39.267 38.000 0.287 0.000 1.238 132 I HN 0.609 nan 8.210 nan 0.000 0.445 133 I N 7.207 127.826 120.570 0.082 0.000 2.460 133 I HA 0.493 4.662 4.170 -0.001 0.000 0.298 133 I C -0.615 175.267 176.117 -0.392 0.000 0.989 133 I CA -0.331 60.918 61.300 -0.085 0.000 1.173 133 I CB 1.896 39.909 38.000 0.022 0.000 1.338 133 I HN 0.647 nan 8.210 nan 0.000 0.456 134 D N 4.119 124.125 120.400 -0.657 0.000 2.414 134 D HA 0.066 4.706 4.640 -0.001 0.000 0.259 134 D C 0.483 176.407 176.300 -0.626 0.000 1.269 134 D CA -0.068 53.155 54.000 -1.296 0.000 1.028 134 D CB 0.257 40.517 40.800 -0.899 0.000 1.093 134 D HN 0.646 nan 8.370 nan 0.000 0.545 135 D N -2.019 118.121 120.400 -0.433 0.000 2.378 135 D HA -0.074 4.565 4.640 -0.001 0.000 0.227 135 D C 0.792 177.047 176.300 -0.075 0.000 1.012 135 D CA 0.563 54.501 54.000 -0.102 0.000 0.905 135 D CB -0.085 40.755 40.800 0.067 0.000 0.895 135 D HN 0.187 nan 8.370 nan 0.000 0.532 136 K N -0.821 119.512 120.400 -0.112 0.000 2.358 136 K HA 0.355 4.674 4.320 -0.001 0.000 0.197 136 K C 1.380 177.935 176.600 -0.074 0.000 1.025 136 K CA 0.406 56.651 56.287 -0.070 0.000 1.104 136 K CB 0.937 33.403 32.500 -0.057 0.000 0.855 136 K HN 0.189 nan 8.250 nan 0.000 0.531 137 G N 1.457 110.197 108.800 -0.099 0.000 2.175 137 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.244 137 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.244 137 G C 0.014 174.878 174.900 -0.059 0.000 0.982 137 G CA 0.207 45.263 45.100 -0.074 0.000 0.641 137 G HN 0.296 nan 8.290 nan 0.000 0.527 138 I N 0.752 121.272 120.570 -0.083 0.000 2.365 138 I HA 0.756 4.925 4.170 -0.001 0.000 0.291 138 I C 0.352 176.422 176.117 -0.078 0.000 1.004 138 I CA -1.703 59.561 61.300 -0.060 0.000 1.311 138 I CB 1.177 39.139 38.000 -0.063 0.000 1.401 138 I HN 0.188 nan 8.210 nan 0.000 0.491 139 L N 8.168 129.385 121.223 -0.011 0.000 2.513 139 L HA 0.305 4.644 4.340 -0.001 0.000 0.272 139 L C 0.837 177.671 176.870 -0.059 0.000 1.187 139 L CA 0.662 55.520 54.840 0.030 0.000 0.895 139 L CB -0.032 42.109 42.059 0.136 0.000 1.147 139 L HN 0.680 nan 8.230 nan 0.000 0.483 140 R N 2.460 122.868 120.500 -0.153 0.000 2.279 140 R HA 0.290 4.629 4.340 -0.001 0.000 0.195 140 R C -0.122 175.990 176.300 -0.313 0.000 0.905 140 R CA 0.220 56.082 56.100 -0.397 0.000 1.044 140 R CB 0.177 29.967 30.300 -0.850 0.000 1.056 140 R HN 0.658 nan 8.270 nan 0.000 0.535 141 Q N 0.540 120.309 119.800 -0.051 0.000 2.386 141 Q HA 0.306 4.646 4.340 -0.001 0.000 0.274 141 Q C -1.843 174.249 176.000 0.153 0.000 1.011 141 Q CA -0.453 55.428 55.803 0.131 0.000 0.867 141 Q CB 2.397 31.324 28.738 0.316 0.000 1.409 141 Q HN 0.055 nan 8.270 nan 0.000 0.395 142 I N 1.972 122.606 120.570 0.106 0.000 2.533 142 I HA 0.579 4.748 4.170 -0.001 0.000 0.290 142 I C -1.534 174.530 176.117 -0.089 0.000 1.056 142 I CA -0.066 61.213 61.300 -0.035 0.000 1.057 142 I CB 2.211 40.258 38.000 0.077 0.000 1.240 142 I HN 0.523 nan 8.210 nan 0.000 0.423 143 T N 8.551 122.982 114.554 -0.206 0.000 2.840 143 T HA 0.646 4.996 4.350 -0.001 0.000 0.287 143 T C -0.356 174.249 174.700 -0.159 0.000 0.991 143 T CA -0.291 61.740 62.100 -0.116 0.000 0.964 143 T CB 1.206 70.053 68.868 -0.035 0.000 0.954 143 T HN 0.421 nan 8.240 nan 0.000 0.438 144 I N 3.419 123.926 120.570 -0.105 0.000 2.533 144 I HA 0.475 4.645 4.170 -0.001 0.000 0.290 144 I C -0.821 175.253 176.117 -0.071 0.000 1.056 144 I CA -1.061 60.186 61.300 -0.090 0.000 1.057 144 I CB 2.218 40.155 38.000 -0.105 0.000 1.240 144 I HN 0.398 nan 8.210 nan 0.000 0.423 145 N N 3.350 122.029 118.700 -0.035 0.000 2.319 145 N HA 0.284 5.023 4.740 -0.001 0.000 0.305 145 N C -0.880 174.604 175.510 -0.045 0.000 1.103 145 N CA -0.619 52.412 53.050 -0.031 0.000 0.815 145 N CB 1.505 40.004 38.487 0.020 0.000 1.288 145 N HN 0.524 nan 8.380 nan 0.000 0.493 146 D N 0.761 121.117 120.400 -0.074 0.000 2.378 146 D HA 0.046 4.685 4.640 -0.001 0.000 0.238 146 D C 1.554 177.913 176.300 0.098 0.000 1.180 146 D CA -0.049 53.918 54.000 -0.055 0.000 0.895 146 D CB 0.843 41.616 40.800 -0.045 0.000 1.192 146 D HN 0.393 nan 8.370 nan 0.000 0.438 147 L N 2.478 123.827 121.223 0.211 0.000 2.030 147 L HA -0.192 4.147 4.340 -0.001 0.000 0.222 147 L C -0.392 176.575 176.870 0.161 0.000 1.082 147 L CA 1.560 56.530 54.840 0.216 0.000 0.785 147 L CB -1.822 40.370 42.059 0.222 0.000 0.895 147 L HN 0.572 nan 8.230 nan 0.000 0.439 148 P HA -0.012 nan 4.420 nan 0.000 0.244 148 P C -0.186 177.166 177.300 0.088 0.000 1.211 148 P CA 0.887 64.054 63.100 0.112 0.000 0.760 148 P CB 0.162 31.916 31.700 0.090 0.000 0.961 149 V N 0.026 119.989 119.914 0.081 0.000 2.532 149 V HA 0.448 4.568 4.120 -0.001 0.000 0.294 149 V C 0.763 176.892 176.094 0.058 0.000 1.036 149 V CA -0.836 61.498 62.300 0.058 0.000 0.876 149 V CB 1.554 33.399 31.823 0.035 0.000 1.012 149 V HN 0.076 nan 8.190 nan 0.000 0.432 150 G N 4.046 112.877 108.800 0.052 0.000 2.594 150 G HA2 0.392 4.351 3.960 -0.001 0.000 0.243 150 G HA3 0.392 4.351 3.960 -0.001 0.000 0.243 150 G C 0.099 175.008 174.900 0.014 0.000 1.229 150 G CA -0.248 44.877 45.100 0.040 0.000 0.843 150 G HN 0.669 nan 8.290 nan 0.000 0.578 151 R N -0.757 119.746 120.500 0.004 0.000 2.611 151 R HA 0.525 4.864 4.340 -0.001 0.000 0.243 151 R C 0.155 176.421 176.300 -0.056 0.000 1.260 151 R CA -0.217 55.879 56.100 -0.007 0.000 1.095 151 R CB 0.490 30.803 30.300 0.022 0.000 1.259 151 R HN 0.479 nan 8.270 nan 0.000 0.575 152 S N -0.445 115.223 115.700 -0.053 0.000 2.789 152 S HA 0.150 4.620 4.470 -0.001 0.000 0.286 152 S C 0.851 175.396 174.600 -0.092 0.000 1.153 152 S CA -0.760 57.389 58.200 -0.085 0.000 1.084 152 S CB 1.206 64.380 63.200 -0.042 0.000 1.036 152 S HN 0.385 nan 8.310 nan 0.000 0.484 153 V N 4.227 124.003 119.914 -0.231 0.000 2.317 153 V HA -0.203 3.916 4.120 -0.001 0.000 0.251 153 V C 2.298 178.396 176.094 0.007 0.000 1.065 153 V CA 2.343 64.528 62.300 -0.192 0.000 1.049 153 V CB -0.573 31.035 31.823 -0.358 0.000 0.651 153 V HN 0.801 nan 8.190 nan 0.000 0.450 154 D N -0.411 119.963 120.400 -0.045 0.000 2.106 154 D HA -0.225 4.415 4.640 -0.001 0.000 0.191 154 D C 2.227 178.538 176.300 0.019 0.000 0.997 154 D CA 1.878 55.860 54.000 -0.030 0.000 0.834 154 D CB -0.105 40.666 40.800 -0.048 0.000 0.956 154 D HN 0.527 nan 8.370 nan 0.000 0.448 155 E N 0.712 120.931 120.200 0.031 0.000 2.085 155 E HA -0.159 4.190 4.350 -0.001 0.000 0.194 155 E C 2.119 178.794 176.600 0.124 0.000 0.994 155 E CA 0.708 57.144 56.400 0.061 0.000 0.801 155 E CB -0.239 29.491 29.700 0.049 0.000 0.743 155 E HN 0.169 nan 8.360 nan 0.000 0.453 156 I N 0.450 121.131 120.570 0.186 0.000 2.142 156 I HA -0.246 3.923 4.170 -0.001 0.000 0.240 156 I C 2.258 178.576 176.117 0.334 0.000 1.078 156 I CA 0.846 62.330 61.300 0.306 0.000 1.343 156 I CB -1.354 36.919 38.000 0.455 0.000 1.046 156 I HN 0.240 nan 8.210 nan 0.000 0.405 157 L N 0.817 122.201 121.223 0.268 0.000 2.021 157 L HA -0.241 4.098 4.340 -0.001 0.000 0.215 157 L C 2.780 179.706 176.870 0.093 0.000 1.074 157 L CA 1.823 56.706 54.840 0.071 0.000 0.760 157 L CB -1.288 40.680 42.059 -0.152 0.000 0.889 157 L HN 0.328 nan 8.230 nan 0.000 0.433 158 R N -0.675 119.879 120.500 0.090 0.000 2.091 158 R HA -0.193 4.146 4.340 -0.001 0.000 0.238 158 R C 2.428 178.812 176.300 0.141 0.000 1.136 158 R CA 1.517 57.691 56.100 0.122 0.000 0.959 158 R CB -0.214 30.142 30.300 0.092 0.000 0.856 158 R HN 0.346 nan 8.270 nan 0.000 0.437 159 L N -0.015 121.279 121.223 0.118 0.000 2.017 159 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 159 L C 2.490 179.442 176.870 0.137 0.000 1.073 159 L CA 1.099 55.968 54.840 0.049 0.000 0.745 159 L CB -0.450 41.730 42.059 0.203 0.000 0.894 159 L HN 0.086 nan 8.230 nan 0.000 0.432 160 V N -0.325 119.753 119.914 0.273 0.000 2.392 160 V HA -0.326 3.793 4.120 -0.001 0.000 0.249 160 V C 2.463 178.592 176.094 0.059 0.000 1.059 160 V CA 1.797 64.236 62.300 0.231 0.000 1.051 160 V CB -0.587 31.389 31.823 0.255 0.000 0.658 160 V HN 0.522 nan 8.190 nan 0.000 0.455 161 Q N -0.226 119.632 119.800 0.096 0.000 2.020 161 Q HA -0.101 4.238 4.340 -0.001 0.000 0.198 161 Q C 2.496 178.541 176.000 0.074 0.000 0.974 161 Q CA 1.603 57.488 55.803 0.136 0.000 0.829 161 Q CB -0.468 28.420 28.738 0.250 0.000 0.894 161 Q HN 0.635 nan 8.270 nan 0.000 0.433 162 A N 0.726 123.494 122.820 -0.087 0.000 1.917 162 A HA -0.209 4.111 4.320 -0.001 0.000 0.219 162 A C 1.819 179.191 177.584 -0.352 0.000 1.182 162 A CA 1.461 53.141 52.037 -0.595 0.000 0.633 162 A CB -0.781 17.823 19.000 -0.661 0.000 0.819 162 A HN 0.274 nan 8.150 nan 0.000 0.448 163 F N -0.129 119.798 119.950 -0.039 0.000 2.084 163 F HA -0.160 4.367 4.527 -0.001 0.000 0.296 163 F C 2.760 178.576 175.800 0.028 0.000 1.111 163 F CA 1.695 59.716 58.000 0.036 0.000 1.224 163 F CB -0.986 38.117 39.000 0.172 0.000 0.991 163 F HN 0.281 nan 8.300 nan 0.000 0.471 164 Q N -0.907 118.958 119.800 0.107 0.000 2.112 164 Q HA -0.255 4.084 4.340 -0.001 0.000 0.206 164 Q C 2.206 178.271 176.000 0.107 0.000 0.987 164 Q CA 1.938 57.759 55.803 0.030 0.000 0.858 164 Q CB -0.596 28.082 28.738 -0.100 0.000 0.905 164 Q HN 0.408 nan 8.270 nan 0.000 0.420 165 F N 1.515 121.458 119.950 -0.012 0.000 2.043 165 F HA -0.293 4.233 4.527 -0.001 0.000 0.297 165 F C 2.596 178.444 175.800 0.080 0.000 1.121 165 F CA 2.144 60.167 58.000 0.037 0.000 1.199 165 F CB -0.785 38.086 39.000 -0.215 0.000 0.968 165 F HN 0.136 nan 8.300 nan 0.000 0.478 166 T N -2.339 112.220 114.554 0.008 0.000 2.788 166 T HA -0.207 4.142 4.350 -0.001 0.000 0.268 166 T C 1.647 176.327 174.700 -0.034 0.000 1.044 166 T CA 1.489 63.565 62.100 -0.040 0.000 1.139 166 T CB -0.815 68.075 68.868 0.037 0.000 0.867 166 T HN 0.295 nan 8.240 nan 0.000 0.454 167 D N 1.434 121.858 120.400 0.040 0.000 2.265 167 D HA -0.026 4.614 4.640 -0.001 0.000 0.208 167 D C 1.798 178.071 176.300 -0.045 0.000 0.977 167 D CA 1.062 55.087 54.000 0.042 0.000 0.871 167 D CB -0.026 40.850 40.800 0.127 0.000 0.925 167 D HN 0.455 nan 8.370 nan 0.000 0.485 168 K N -1.127 119.194 120.400 -0.133 0.000 2.399 168 K HA 0.117 4.437 4.320 -0.001 0.000 0.196 168 K C 0.862 177.170 176.600 -0.487 0.000 1.103 168 K CA 0.263 56.386 56.287 -0.274 0.000 0.986 168 K CB 0.409 32.732 32.500 -0.296 0.000 0.952 168 K HN 0.087 nan 8.250 nan 0.000 0.541 169 H N -0.734 118.074 119.070 -0.437 0.000 2.542 169 H HA 0.272 4.828 4.556 -0.001 0.000 0.283 169 H C 0.540 175.720 175.328 -0.247 0.000 1.059 169 H CA 0.187 55.976 56.048 -0.433 0.000 1.162 169 H CB 0.778 30.024 29.762 -0.860 0.000 1.539 169 H HN 0.232 nan 8.280 nan 0.000 0.543 170 G N 0.997 109.736 108.800 -0.102 0.000 2.416 170 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.301 170 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.301 170 G C 0.025 174.914 174.900 -0.018 0.000 0.985 170 G CA 1.013 46.085 45.100 -0.047 0.000 0.934 170 G HN 0.533 nan 8.290 nan 0.000 0.513 171 E N -2.352 117.838 120.200 -0.017 0.000 2.446 171 E HA 0.709 5.058 4.350 -0.001 0.000 0.267 171 E C -0.418 176.190 176.600 0.012 0.000 0.955 171 E CA -0.604 55.809 56.400 0.021 0.000 0.842 171 E CB 2.426 32.181 29.700 0.093 0.000 1.504 171 E HN 0.690 nan 8.360 nan 0.000 0.438 172 V N -1.881 118.024 119.914 -0.017 0.000 2.789 172 V HA 0.537 4.656 4.120 -0.001 0.000 0.311 172 V C -0.692 175.295 176.094 -0.178 0.000 1.073 172 V CA -0.921 61.331 62.300 -0.080 0.000 0.921 172 V CB 1.178 32.953 31.823 -0.081 0.000 1.009 172 V HN 0.791 nan 8.190 nan 0.000 0.426 173 C N 5.963 125.072 119.300 -0.319 0.000 2.499 173 C HA 0.599 5.058 4.460 -0.001 0.000 0.386 173 C C -1.473 173.365 174.990 -0.253 0.000 1.293 173 C CA -0.269 58.431 59.018 -0.529 0.000 1.884 173 C CB -0.210 26.884 27.740 -1.077 0.000 2.509 173 C HN 0.853 nan 8.230 nan 0.000 0.566 174 P HA 0.349 nan 4.420 nan 0.000 0.277 174 P C -0.319 177.003 177.300 0.037 0.000 1.276 174 P CA -0.237 62.826 63.100 -0.062 0.000 0.788 174 P CB 0.422 32.085 31.700 -0.061 0.000 1.114 175 A N 0.427 123.270 122.820 0.040 0.000 2.555 175 A HA 0.379 4.698 4.320 -0.001 0.000 0.233 175 A C 1.557 179.190 177.584 0.082 0.000 1.060 175 A CA 0.758 52.827 52.037 0.053 0.000 0.759 175 A CB -1.550 17.480 19.000 0.050 0.000 0.995 175 A HN 0.870 nan 8.150 nan 0.000 0.506 176 G N 0.337 109.179 108.800 0.071 0.000 2.228 176 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.270 176 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.270 176 G C 0.411 175.359 174.900 0.081 0.000 0.976 176 G CA 0.773 45.908 45.100 0.058 0.000 0.636 176 G HN 1.709 nan 8.290 nan 0.000 0.542 177 W N 1.995 123.241 121.300 -0.090 0.000 2.480 177 W HA 0.405 5.064 4.660 -0.001 0.000 0.337 177 W C 0.602 177.035 176.519 -0.144 0.000 1.201 177 W CA 0.901 58.169 57.345 -0.129 0.000 1.309 177 W CB 0.382 29.740 29.460 -0.170 0.000 1.168 177 W HN 0.227 nan 8.180 nan 0.000 0.566 178 K N 6.954 126.681 120.400 -1.122 0.000 2.480 178 K HA 0.373 4.692 4.320 -0.001 0.000 0.258 178 K C -2.401 172.857 176.600 -2.236 0.000 0.990 178 K CA -2.061 53.488 56.287 -1.229 0.000 0.857 178 K CB 1.879 34.028 32.500 -0.585 0.000 1.384 178 K HN 0.184 nan 8.250 nan 0.000 0.446 179 P HA -0.081 nan 4.420 nan 0.000 0.261 179 P C 0.327 177.237 177.300 -0.650 0.000 1.183 179 P CA 1.003 63.566 63.100 -0.895 0.000 0.761 179 P CB 0.356 31.875 31.700 -0.302 0.000 0.785 180 G N 1.658 110.157 108.800 -0.501 0.000 2.141 180 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.231 180 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.231 180 G C 0.165 174.855 174.900 -0.350 0.000 0.984 180 G CA -0.139 44.770 45.100 -0.318 0.000 0.660 180 G HN 0.604 nan 8.290 nan 0.000 0.525 181 S N -0.001 115.369 115.700 -0.550 0.000 2.690 181 S HA 0.569 5.038 4.470 -0.001 0.000 0.291 181 S C -0.228 174.324 174.600 -0.080 0.000 1.138 181 S CA -0.634 57.332 58.200 -0.390 0.000 1.013 181 S CB 1.196 64.004 63.200 -0.653 0.000 1.053 181 S HN 0.262 nan 8.310 nan 0.000 0.539 182 D N 2.495 122.916 120.400 0.035 0.000 2.450 182 D HA 0.283 4.922 4.640 -0.001 0.000 0.247 182 D C 0.535 176.991 176.300 0.261 0.000 1.162 182 D CA 0.491 54.588 54.000 0.161 0.000 0.879 182 D CB 0.509 41.426 40.800 0.194 0.000 1.163 182 D HN 0.541 nan 8.370 nan 0.000 0.472 183 T N -0.417 114.254 114.554 0.194 0.000 2.905 183 T HA 0.727 5.077 4.350 -0.001 0.000 0.283 183 T C -0.025 174.685 174.700 0.016 0.000 1.031 183 T CA -0.988 61.163 62.100 0.086 0.000 1.002 183 T CB 1.307 70.257 68.868 0.137 0.000 1.200 183 T HN 0.346 nan 8.240 nan 0.000 0.560 184 I N -0.377 120.120 120.570 -0.121 0.000 2.730 184 I HA 0.634 4.804 4.170 -0.001 0.000 0.298 184 I C -1.367 174.701 176.117 -0.082 0.000 1.089 184 I CA -1.315 59.880 61.300 -0.176 0.000 1.041 184 I CB 2.069 39.735 38.000 -0.556 0.000 1.235 184 I HN 0.549 nan 8.210 nan 0.000 0.423 185 K N 7.693 128.068 120.400 -0.041 0.000 2.349 185 K HA 0.291 4.610 4.320 -0.001 0.000 0.288 185 K C -2.080 174.515 176.600 -0.009 0.000 1.058 185 K CA -1.433 54.852 56.287 -0.004 0.000 0.953 185 K CB 0.463 32.976 32.500 0.021 0.000 0.997 185 K HN 0.342 nan 8.250 nan 0.000 0.477 186 P HA -0.069 nan 4.420 nan 0.000 0.261 186 P C -0.863 176.456 177.300 0.031 0.000 1.650 186 P CA 0.411 63.518 63.100 0.012 0.000 0.846 186 P CB 0.125 31.829 31.700 0.006 0.000 1.758 187 D N -0.152 120.273 120.400 0.043 0.000 2.423 187 D HA 0.113 4.752 4.640 -0.001 0.000 0.235 187 D C 1.418 177.766 176.300 0.080 0.000 1.011 187 D CA -0.642 53.389 54.000 0.052 0.000 0.963 187 D CB 3.086 43.912 40.800 0.044 0.000 1.349 187 D HN -0.182 nan 8.370 nan 0.000 0.508 188 V N 0.641 120.599 119.914 0.074 0.000 2.809 188 V HA -0.036 4.084 4.120 -0.001 0.000 0.256 188 V C 1.409 177.564 176.094 0.103 0.000 1.080 188 V CA 0.882 63.235 62.300 0.088 0.000 1.102 188 V CB -0.524 31.334 31.823 0.058 0.000 0.705 188 V HN 0.433 nan 8.190 nan 0.000 0.475 189 N N 1.177 119.928 118.700 0.086 0.000 2.513 189 N HA 0.036 4.775 4.740 -0.001 0.000 0.196 189 N C 1.587 177.155 175.510 0.097 0.000 1.041 189 N CA 0.715 53.816 53.050 0.086 0.000 0.916 189 N CB -0.223 38.299 38.487 0.060 0.000 1.172 189 N HN 0.348 nan 8.380 nan 0.000 0.444 190 K N 1.617 122.062 120.400 0.076 0.000 2.519 190 K HA -0.008 4.311 4.320 -0.001 0.000 0.196 190 K C 1.982 178.627 176.600 0.075 0.000 1.041 190 K CA 0.546 56.873 56.287 0.067 0.000 0.954 190 K CB -0.355 32.174 32.500 0.049 0.000 0.774 190 K HN 0.270 nan 8.250 nan 0.000 0.480 191 S N 0.545 116.314 115.700 0.116 0.000 2.371 191 S HA -0.089 4.380 4.470 -0.001 0.000 0.224 191 S C 1.678 176.387 174.600 0.182 0.000 1.029 191 S CA 0.518 58.793 58.200 0.125 0.000 0.978 191 S CB -0.058 63.356 63.200 0.357 0.000 0.833 191 S HN 0.058 nan 8.310 nan 0.000 0.466 192 K N 1.535 122.112 120.400 0.296 0.000 2.152 192 K HA -0.068 4.251 4.320 -0.001 0.000 0.206 192 K C 2.075 178.774 176.600 0.165 0.000 1.048 192 K CA 1.361 57.831 56.287 0.306 0.000 0.933 192 K CB -0.581 32.038 32.500 0.197 0.000 0.721 192 K HN 0.719 nan 8.250 nan 0.000 0.447 193 E N -0.192 120.070 120.200 0.104 0.000 2.219 193 E HA -0.231 4.118 4.350 -0.001 0.000 0.198 193 E C 1.633 178.256 176.600 0.038 0.000 0.998 193 E CA 1.085 57.522 56.400 0.062 0.000 0.818 193 E CB -0.012 29.722 29.700 0.057 0.000 0.741 193 E HN 0.394 nan 8.360 nan 0.000 0.477 194 Y N -0.649 119.573 120.300 -0.131 0.000 2.222 194 Y HA -0.039 4.510 4.550 -0.001 0.000 0.290 194 Y C 1.672 177.470 175.900 -0.170 0.000 1.123 194 Y CA 1.155 59.119 58.100 -0.227 0.000 1.120 194 Y CB -0.595 37.594 38.460 -0.452 0.000 1.060 194 Y HN -0.071 nan 8.280 nan 0.000 0.508 195 F N 1.308 121.391 119.950 0.222 0.000 2.063 195 F HA -0.320 4.206 4.527 -0.001 0.000 0.298 195 F C 2.856 178.636 175.800 -0.033 0.000 1.109 195 F CA 1.838 59.900 58.000 0.104 0.000 1.212 195 F CB -1.619 37.472 39.000 0.152 0.000 0.973 195 F HN 0.237 nan 8.300 nan 0.000 0.480 196 S N 1.468 117.275 115.700 0.179 0.000 2.502 196 S HA -0.257 4.212 4.470 -0.001 0.000 0.219 196 S C 1.044 175.642 174.600 -0.002 0.000 1.064 196 S CA 1.004 59.252 58.200 0.079 0.000 1.173 196 S CB -1.408 61.834 63.200 0.070 0.000 1.118 196 S HN 0.477 nan 8.310 nan 0.000 0.406 197 K N 1.978 122.359 120.400 -0.032 0.000 1.981 197 K HA 0.199 4.518 4.320 -0.001 0.000 0.220 197 K C 0.432 176.946 176.600 -0.145 0.000 1.176 197 K CA 0.052 56.299 56.287 -0.066 0.000 1.181 197 K CB -0.008 32.460 32.500 -0.053 0.000 1.218 197 K HN 0.480 nan 8.250 nan 0.000 0.260 198 Q N 0.752 120.469 119.800 -0.138 0.000 1.478 198 Q HA 0.020 4.359 4.340 -0.001 0.000 0.181 198 Q C -0.650 175.286 176.000 -0.107 0.000 0.404 198 Q CA -0.245 55.431 55.803 -0.212 0.000 0.738 198 Q CB 0.331 28.787 28.738 -0.471 0.000 0.720 198 Q HN 0.397 nan 8.270 nan 0.000 0.138 199 K N 0.000 120.362 120.400 -0.064 0.000 2.780 199 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 199 K CA 0.000 56.291 56.287 0.007 0.000 0.838 199 K CB 0.000 32.541 32.500 0.069 0.000 1.064 199 K HN 0.000 nan 8.250 nan 0.000 0.543