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 3pnx_1_C DATA FIRST_RESID 3 DATA SEQUENCE NKKXNLLLFS GDYDKALASL IIANAAREXE IEVTIFCAFW GLLLLRDPEK DATA SEQUENCE ASQEDKSLYE QAFSSLTPRE AEELPLSKXN LGGIGKKXLL EXXKEEKAPK DATA SEQUENCE LSDLLSGARK KEVKFYAXQL SVEIXGFKKE ELFPEVQIXD VKEYLKNALE DATA SEQUENCE SDLQLFI 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.507 175.510 -0.004 0.000 1.280 3 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 3 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 4 K N 1.513 121.911 120.400 -0.004 0.000 2.118 4 K HA 0.600 4.912 4.320 -0.013 0.000 0.264 4 K C -0.614 175.983 176.600 -0.004 0.000 1.000 4 K CA 0.002 56.287 56.287 -0.004 0.000 0.929 4 K CB 1.637 34.136 32.500 -0.002 0.000 1.021 4 K HN 0.577 nan 8.250 nan 0.000 0.463 8 L N 2.972 124.289 121.223 0.156 0.000 2.313 8 L HA 0.553 4.885 4.340 -0.013 0.000 0.283 8 L C 0.184 177.186 176.870 0.220 0.000 1.013 8 L CA -0.836 54.098 54.840 0.157 0.000 0.816 8 L CB 2.078 44.193 42.059 0.092 0.000 1.236 8 L HN 0.413 nan 8.230 nan 0.000 0.419 9 L N 4.870 126.210 121.223 0.196 0.000 2.259 9 L HA 0.346 4.678 4.340 -0.013 0.000 0.288 9 L C -0.655 176.171 176.870 -0.073 0.000 1.051 9 L CA -0.734 54.180 54.840 0.124 0.000 0.824 9 L CB 1.148 43.236 42.059 0.048 0.000 1.206 9 L HN 0.486 nan 8.230 nan 0.000 0.429 10 L N 5.187 126.415 121.223 0.008 0.000 2.302 10 L HA 0.166 4.498 4.340 -0.013 0.000 0.285 10 L C 0.090 176.950 176.870 -0.017 0.000 1.090 10 L CA 0.436 55.268 54.840 -0.015 0.000 0.866 10 L CB 0.637 42.727 42.059 0.051 0.000 1.244 10 L HN 0.627 nan 8.230 nan 0.000 0.435 11 F N 1.957 121.747 119.950 -0.265 0.000 2.317 11 F HA 0.235 4.753 4.527 -0.015 0.000 0.293 11 F C 1.308 177.199 175.800 0.152 0.000 1.085 11 F CA 0.136 58.076 58.000 -0.099 0.000 1.390 11 F CB 0.363 39.177 39.000 -0.309 0.000 1.077 11 F HN 0.426 nan 8.300 nan 0.000 0.517 12 S N 0.375 116.247 115.700 0.287 0.000 2.564 12 S HA 0.395 4.858 4.470 -0.013 0.000 0.278 12 S C 0.754 175.454 174.600 0.167 0.000 1.333 12 S CA 0.023 58.384 58.200 0.268 0.000 1.048 12 S CB 0.979 64.314 63.200 0.224 0.000 0.900 12 S HN 0.423 nan 8.310 nan 0.000 0.505 13 G N 2.031 110.936 108.800 0.175 0.000 3.959 13 G HA2 0.229 4.181 3.960 -0.013 0.000 0.298 13 G HA3 0.229 4.181 3.960 -0.013 0.000 0.298 13 G C -0.491 174.457 174.900 0.079 0.000 1.211 13 G CA -0.455 44.735 45.100 0.149 0.000 1.001 13 G HN 0.562 nan 8.290 nan 0.000 0.561 14 D N -0.117 120.327 120.400 0.072 0.000 2.175 14 D HA 0.123 4.755 4.640 -0.013 0.000 0.248 14 D C 0.396 176.762 176.300 0.109 0.000 1.047 14 D CA -0.609 53.437 54.000 0.077 0.000 0.883 14 D CB 2.060 42.899 40.800 0.064 0.000 1.180 14 D HN 0.073 nan 8.370 nan 0.000 0.438 15 Y N 2.447 122.753 120.300 0.011 0.000 2.114 15 Y HA -0.299 4.244 4.550 -0.012 0.000 0.282 15 Y C 1.968 177.880 175.900 0.021 0.000 1.165 15 Y CA 2.201 60.310 58.100 0.014 0.000 1.148 15 Y CB 0.236 38.698 38.460 0.004 0.000 0.972 15 Y HN 0.412 nan 8.280 nan 0.000 0.504 16 D N -0.562 119.983 120.400 0.242 0.000 2.149 16 D HA -0.159 4.473 4.640 -0.013 0.000 0.201 16 D C 1.660 178.001 176.300 0.068 0.000 0.972 16 D CA 1.351 55.447 54.000 0.160 0.000 0.835 16 D CB -0.547 40.339 40.800 0.144 0.000 0.966 16 D HN 0.378 nan 8.370 nan 0.000 0.476 17 K N 0.715 121.154 120.400 0.065 0.000 2.057 17 K HA 0.056 4.368 4.320 -0.013 0.000 0.206 17 K C 2.366 178.982 176.600 0.026 0.000 1.050 17 K CA 1.109 57.429 56.287 0.054 0.000 0.935 17 K CB -0.159 32.387 32.500 0.077 0.000 0.715 17 K HN 0.154 nan 8.250 nan 0.000 0.439 18 A N 1.790 124.607 122.820 -0.005 0.000 1.933 18 A HA -0.132 4.180 4.320 -0.013 0.000 0.218 18 A C 2.162 179.702 177.584 -0.075 0.000 1.175 18 A CA 1.144 53.158 52.037 -0.039 0.000 0.628 18 A CB -0.637 18.315 19.000 -0.081 0.000 0.814 18 A HN 0.147 nan 8.150 nan 0.000 0.444 19 L N -0.808 120.338 121.223 -0.129 0.000 1.989 19 L HA -0.264 4.068 4.340 -0.013 0.000 0.211 19 L C 3.173 180.025 176.870 -0.030 0.000 1.071 19 L CA 1.327 56.100 54.840 -0.111 0.000 0.749 19 L CB -0.618 41.389 42.059 -0.086 0.000 0.890 19 L HN 0.470 nan 8.230 nan 0.000 0.431 20 A N -0.628 122.192 122.820 -0.000 0.000 1.892 20 A HA -0.243 4.070 4.320 -0.013 0.000 0.218 20 A C 2.455 180.050 177.584 0.018 0.000 1.188 20 A CA 2.331 54.379 52.037 0.019 0.000 0.631 20 A CB -0.752 18.269 19.000 0.034 0.000 0.822 20 A HN 0.449 nan 8.150 nan 0.000 0.447 21 S N -0.191 115.521 115.700 0.020 0.000 2.368 21 S HA -0.085 4.377 4.470 -0.013 0.000 0.225 21 S C 1.745 176.358 174.600 0.021 0.000 1.030 21 S CA 1.568 59.785 58.200 0.028 0.000 0.999 21 S CB -0.393 62.831 63.200 0.040 0.000 0.844 21 S HN 0.512 nan 8.310 nan 0.000 0.459 22 L N 0.436 121.667 121.223 0.013 0.000 2.270 22 L HA 0.119 4.452 4.340 -0.013 0.000 0.210 22 L C 2.052 178.925 176.870 0.004 0.000 1.104 22 L CA 0.465 55.314 54.840 0.015 0.000 0.804 22 L CB -0.497 41.572 42.059 0.016 0.000 0.937 22 L HN 0.262 nan 8.230 nan 0.000 0.450 23 I N 0.423 120.993 120.570 0.000 0.000 2.163 23 I HA -0.338 3.824 4.170 -0.013 0.000 0.243 23 I C 2.422 178.542 176.117 0.005 0.000 1.085 23 I CA 1.730 63.032 61.300 0.003 0.000 1.347 23 I CB -0.187 37.817 38.000 0.007 0.000 1.044 23 I HN 0.147 nan 8.210 nan 0.000 0.408 24 I N 0.550 121.125 120.570 0.008 0.000 2.179 24 I HA -0.292 3.870 4.170 -0.013 0.000 0.242 24 I C 2.791 178.907 176.117 -0.001 0.000 1.088 24 I CA 1.394 62.699 61.300 0.008 0.000 1.357 24 I CB -0.554 37.456 38.000 0.017 0.000 1.051 24 I HN 0.195 nan 8.210 nan 0.000 0.409 25 A N 0.851 123.667 122.820 -0.007 0.000 1.902 25 A HA -0.214 4.098 4.320 -0.013 0.000 0.217 25 A C 2.145 179.713 177.584 -0.027 0.000 1.181 25 A CA 1.843 53.864 52.037 -0.028 0.000 0.623 25 A CB -0.725 18.246 19.000 -0.048 0.000 0.818 25 A HN 0.430 nan 8.150 nan 0.000 0.443 26 N N 0.180 118.872 118.700 -0.014 0.000 2.142 26 N HA -0.116 4.616 4.740 -0.013 0.000 0.186 26 N C 1.995 177.499 175.510 -0.010 0.000 1.023 26 N CA 1.461 54.505 53.050 -0.011 0.000 0.852 26 N CB -0.384 38.100 38.487 -0.005 0.000 0.998 26 N HN 0.460 nan 8.380 nan 0.000 0.424 27 A N 1.179 123.995 122.820 -0.006 0.000 1.902 27 A HA 0.006 4.318 4.320 -0.013 0.000 0.217 27 A C 2.387 179.967 177.584 -0.006 0.000 1.181 27 A CA 1.817 53.851 52.037 -0.004 0.000 0.623 27 A CB -0.688 18.312 19.000 0.000 0.000 0.818 27 A HN 0.333 nan 8.150 nan 0.000 0.443 28 A N -0.440 122.375 122.820 -0.009 0.000 1.902 28 A HA -0.159 4.153 4.320 -0.013 0.000 0.217 28 A C 2.201 179.776 177.584 -0.015 0.000 1.181 28 A CA 1.503 53.534 52.037 -0.011 0.000 0.623 28 A CB -0.441 18.551 19.000 -0.013 0.000 0.818 28 A HN 0.376 nan 8.150 nan 0.000 0.443 29 R N 0.689 121.177 120.500 -0.021 0.000 2.081 29 R HA -0.029 4.303 4.340 -0.013 0.000 0.235 29 R C 0.851 177.142 176.300 -0.015 0.000 1.131 29 R CA 0.822 56.909 56.100 -0.022 0.000 0.960 29 R CB -0.803 29.479 30.300 -0.029 0.000 0.856 29 R HN 0.733 nan 8.270 nan 0.000 0.436 33 I N 2.076 122.639 120.570 -0.010 0.000 2.395 33 I HA 0.123 4.285 4.170 -0.013 0.000 0.289 33 I C 0.706 176.813 176.117 -0.017 0.000 1.023 33 I CA -0.201 61.093 61.300 -0.011 0.000 1.350 33 I CB 0.763 38.758 38.000 -0.009 0.000 1.409 33 I HN -0.021 nan 8.210 nan 0.000 0.507 34 E N 5.060 125.252 120.200 -0.014 0.000 2.344 34 E HA 0.289 4.631 4.350 -0.013 0.000 0.270 34 E C -1.054 175.532 176.600 -0.024 0.000 1.021 34 E CA -0.264 56.125 56.400 -0.018 0.000 0.887 34 E CB 1.442 31.138 29.700 -0.007 0.000 0.997 34 E HN 0.267 nan 8.360 nan 0.000 0.429 35 V N 3.223 123.109 119.914 -0.048 0.000 2.531 35 V HA 0.251 4.363 4.120 -0.013 0.000 0.301 35 V C -0.168 175.872 176.094 -0.090 0.000 1.034 35 V CA -0.722 61.539 62.300 -0.066 0.000 0.865 35 V CB 2.065 33.826 31.823 -0.103 0.000 0.995 35 V HN 0.651 nan 8.190 nan 0.000 0.424 36 T N 6.284 120.825 114.554 -0.022 0.000 2.779 36 T HA 0.662 5.004 4.350 -0.013 0.000 0.280 36 T C -0.339 174.392 174.700 0.051 0.000 0.987 36 T CA -0.137 61.989 62.100 0.043 0.000 0.966 36 T CB 0.887 69.884 68.868 0.216 0.000 0.933 36 T HN 0.416 nan 8.240 nan 0.000 0.442 37 I N 3.594 124.144 120.570 -0.033 0.000 2.382 37 I HA 0.375 4.537 4.170 -0.013 0.000 0.286 37 I C -0.856 175.433 176.117 0.286 0.000 1.002 37 I CA -0.821 60.521 61.300 0.069 0.000 1.135 37 I CB 1.171 39.116 38.000 -0.091 0.000 1.288 37 I HN 0.535 nan 8.210 nan 0.000 0.448 38 F N 7.097 127.173 119.950 0.210 0.000 2.371 38 F HA 0.402 4.923 4.527 -0.010 0.000 0.363 38 F C 0.051 175.928 175.800 0.129 0.000 1.122 38 F CA -0.599 57.545 58.000 0.240 0.000 1.129 38 F CB 0.451 39.612 39.000 0.269 0.000 1.173 38 F HN 0.384 nan 8.300 nan 0.000 0.489 39 C N 5.550 124.743 119.300 -0.179 0.000 2.347 39 C HA 0.857 5.309 4.460 -0.013 0.000 0.353 39 C C 0.332 175.089 174.990 -0.387 0.000 1.273 39 C CA -0.442 58.473 59.018 -0.172 0.000 1.861 39 C CB -0.637 27.069 27.740 -0.056 0.000 2.420 39 C HN 0.950 nan 8.230 nan 0.000 0.542 40 A N 2.811 125.493 122.820 -0.231 0.000 2.498 40 A HA 0.894 5.206 4.320 -0.013 0.000 0.298 40 A C -0.221 177.273 177.584 -0.150 0.000 1.075 40 A CA -0.345 51.561 52.037 -0.218 0.000 0.714 40 A CB 0.446 19.466 19.000 0.034 0.000 1.299 40 A HN 0.780 nan 8.150 nan 0.000 0.407 41 F N -1.558 118.165 119.950 -0.377 0.000 2.797 41 F HA -0.413 4.106 4.527 -0.013 0.000 0.230 41 F C 1.573 177.024 175.800 -0.583 0.000 1.480 41 F CA 3.060 60.667 58.000 -0.656 0.000 1.923 41 F CB -1.143 37.258 39.000 -0.999 0.000 0.481 41 F HN 0.800 nan 8.300 nan 0.000 0.259 42 W N 0.430 121.633 121.300 -0.162 0.000 2.374 42 W HA 0.108 4.761 4.660 -0.012 0.000 0.288 42 W C 2.328 178.813 176.519 -0.056 0.000 1.218 42 W CA 0.949 58.253 57.345 -0.069 0.000 1.245 42 W CB -1.267 28.123 29.460 -0.116 0.000 1.126 42 W HN 0.489 nan 8.180 nan 0.000 0.545 43 G N 1.003 109.837 108.800 0.058 0.000 2.462 43 G HA2 -0.244 3.708 3.960 -0.013 0.000 0.220 43 G HA3 -0.244 3.708 3.960 -0.013 0.000 0.220 43 G C 1.432 176.334 174.900 0.003 0.000 1.121 43 G CA 0.793 45.912 45.100 0.032 0.000 0.758 43 G HN 0.252 nan 8.290 nan 0.000 0.559 44 L N -0.151 121.058 121.223 -0.023 0.000 2.187 44 L HA -0.030 4.302 4.340 -0.013 0.000 0.213 44 L C 2.738 179.553 176.870 -0.092 0.000 1.100 44 L CA 0.381 55.191 54.840 -0.049 0.000 0.765 44 L CB -0.311 41.753 42.059 0.009 0.000 0.904 44 L HN 0.221 nan 8.230 nan 0.000 0.437 45 L N -0.720 120.501 121.223 -0.004 0.000 2.191 45 L HA -0.234 4.098 4.340 -0.013 0.000 0.212 45 L C 2.498 179.314 176.870 -0.089 0.000 1.103 45 L CA 0.627 55.432 54.840 -0.058 0.000 0.769 45 L CB -0.444 41.658 42.059 0.073 0.000 0.908 45 L HN 0.274 nan 8.230 nan 0.000 0.438 46 L N -0.152 121.047 121.223 -0.039 0.000 2.131 46 L HA -0.177 4.155 4.340 -0.013 0.000 0.210 46 L C 2.018 178.874 176.870 -0.024 0.000 1.092 46 L CA 1.709 56.535 54.840 -0.023 0.000 0.759 46 L CB -0.191 41.870 42.059 0.004 0.000 0.903 46 L HN 0.180 nan 8.230 nan 0.000 0.435 47 L N -0.840 120.322 121.223 -0.102 0.000 2.592 47 L HA 0.107 4.439 4.340 -0.013 0.000 0.227 47 L C 0.789 177.359 176.870 -0.499 0.000 1.127 47 L CA -0.257 54.509 54.840 -0.123 0.000 0.884 47 L CB -0.384 41.602 42.059 -0.121 0.000 1.065 47 L HN 0.063 nan 8.230 nan 0.000 0.457 48 R N 1.307 121.510 120.500 -0.495 0.000 2.449 48 R HA 0.042 4.374 4.340 -0.013 0.000 0.296 48 R C -0.200 175.635 176.300 -0.774 0.000 1.047 48 R CA -0.101 55.634 56.100 -0.608 0.000 1.018 48 R CB 0.456 30.472 30.300 -0.473 0.000 0.962 48 R HN -0.073 nan 8.270 nan 0.000 0.428 49 D N 4.918 124.820 120.400 -0.831 0.000 2.359 49 D HA 0.104 4.737 4.640 -0.013 0.000 0.230 49 D C -1.498 174.606 176.300 -0.326 0.000 1.118 49 D CA -2.272 51.281 54.000 -0.745 0.000 0.844 49 D CB 1.508 41.905 40.800 -0.672 0.000 1.059 49 D HN 0.270 nan 8.370 nan 0.000 0.493 50 P HA -0.053 nan 4.420 nan 0.000 0.230 50 P C 0.513 177.767 177.300 -0.076 0.000 1.158 50 P CA 0.660 63.692 63.100 -0.112 0.000 0.769 50 P CB 0.431 32.094 31.700 -0.060 0.000 0.807 51 E N -0.036 120.121 120.200 -0.070 0.000 2.481 51 E HA -0.016 4.327 4.350 -0.013 0.000 0.195 51 E C 1.437 178.006 176.600 -0.053 0.000 1.047 51 E CA 0.529 56.903 56.400 -0.043 0.000 0.867 51 E CB 0.002 29.691 29.700 -0.019 0.000 0.858 51 E HN 0.373 nan 8.360 nan 0.000 0.513 52 K N 0.090 120.440 120.400 -0.084 0.000 2.425 52 K HA 0.226 4.538 4.320 -0.013 0.000 0.201 52 K C 0.489 177.052 176.600 -0.062 0.000 1.128 52 K CA -0.037 56.205 56.287 -0.076 0.000 1.000 52 K CB 0.924 33.360 32.500 -0.105 0.000 0.961 52 K HN -0.049 nan 8.250 nan 0.000 0.555 53 A N 1.652 124.432 122.820 -0.066 0.000 2.632 53 A HA 0.052 4.364 4.320 -0.013 0.000 0.229 53 A C 0.209 177.787 177.584 -0.010 0.000 1.047 53 A CA 0.816 52.830 52.037 -0.038 0.000 0.754 53 A CB 0.170 19.152 19.000 -0.030 0.000 0.969 53 A HN 0.141 nan 8.150 nan 0.000 0.509 54 S N -0.322 115.387 115.700 0.015 0.000 2.556 54 S HA 0.538 5.000 4.470 -0.013 0.000 0.271 54 S C -0.155 174.468 174.600 0.039 0.000 1.135 54 S CA -0.596 57.617 58.200 0.021 0.000 0.858 54 S CB 1.478 64.688 63.200 0.016 0.000 1.114 54 S HN 0.647 nan 8.310 nan 0.000 0.468 55 Q N 0.774 120.591 119.800 0.029 0.000 2.189 55 Q HA 0.245 4.577 4.340 -0.013 0.000 0.223 55 Q C 0.241 176.255 176.000 0.023 0.000 0.828 55 Q CA 0.217 56.039 55.803 0.032 0.000 0.967 55 Q CB 0.744 29.499 28.738 0.028 0.000 1.139 55 Q HN 0.868 nan 8.270 nan 0.000 0.497 56 E N 0.927 121.138 120.200 0.018 0.000 2.290 56 E HA 0.408 4.750 4.350 -0.013 0.000 0.277 56 E C 0.223 176.829 176.600 0.009 0.000 1.035 56 E CA 0.428 56.835 56.400 0.011 0.000 0.873 56 E CB -0.835 28.870 29.700 0.008 0.000 1.029 56 E HN 0.356 nan 8.360 nan 0.000 0.419 57 D N 1.744 122.147 120.400 0.004 0.000 2.739 57 D HA -0.140 4.492 4.640 -0.013 0.000 0.240 57 D C 0.082 176.380 176.300 -0.004 0.000 1.114 57 D CA 1.434 55.434 54.000 -0.001 0.000 0.695 57 D CB -2.088 38.711 40.800 -0.002 0.000 1.078 57 D HN 0.583 nan 8.370 nan 0.000 0.434 58 K N -0.397 120.002 120.400 -0.002 0.000 2.385 58 K HA 0.754 5.066 4.320 -0.013 0.000 0.248 58 K C 0.730 177.326 176.600 -0.006 0.000 0.955 58 K CA -0.073 56.209 56.287 -0.008 0.000 0.816 58 K CB 2.011 34.513 32.500 0.003 0.000 1.250 58 K HN 0.525 nan 8.250 nan 0.000 0.434 59 S N -0.104 115.587 115.700 -0.015 0.000 2.634 59 S HA 0.221 4.683 4.470 -0.013 0.000 0.261 59 S C 1.811 176.426 174.600 0.024 0.000 1.271 59 S CA -0.219 57.973 58.200 -0.013 0.000 0.985 59 S CB 0.266 63.444 63.200 -0.038 0.000 0.968 59 S HN 0.558 nan 8.310 nan 0.000 0.568 60 L N -0.330 120.911 121.223 0.029 0.000 1.989 60 L HA 0.022 4.354 4.340 -0.013 0.000 0.211 60 L C 2.752 179.758 176.870 0.225 0.000 1.071 60 L CA 1.914 56.813 54.840 0.097 0.000 0.749 60 L CB -2.598 39.507 42.059 0.078 0.000 0.890 60 L HN 0.907 nan 8.230 nan 0.000 0.431 61 Y N 0.177 120.477 120.300 -0.001 0.000 2.224 61 Y HA -0.169 4.373 4.550 -0.014 0.000 0.289 61 Y C 2.661 178.571 175.900 0.017 0.000 1.146 61 Y CA 1.121 59.229 58.100 0.012 0.000 1.182 61 Y CB -0.736 37.718 38.460 -0.011 0.000 0.983 61 Y HN 0.563 nan 8.280 nan 0.000 0.524 62 E N -0.329 119.942 120.200 0.118 0.000 2.051 62 E HA -0.238 4.104 4.350 -0.013 0.000 0.192 62 E C 2.151 178.793 176.600 0.070 0.000 0.991 62 E CA 1.275 57.685 56.400 0.017 0.000 0.799 62 E CB -0.186 29.480 29.700 -0.056 0.000 0.748 62 E HN 0.567 nan 8.360 nan 0.000 0.449 63 Q N 0.197 120.042 119.800 0.074 0.000 2.061 63 Q HA -0.189 4.143 4.340 -0.013 0.000 0.204 63 Q C 2.263 178.316 176.000 0.088 0.000 0.984 63 Q CA 1.467 57.313 55.803 0.073 0.000 0.846 63 Q CB -0.208 28.566 28.738 0.060 0.000 0.902 63 Q HN 0.240 nan 8.270 nan 0.000 0.421 64 A N 0.495 123.379 122.820 0.106 0.000 1.877 64 A HA -0.196 4.116 4.320 -0.013 0.000 0.216 64 A C 1.880 179.514 177.584 0.082 0.000 1.186 64 A CA 1.170 53.254 52.037 0.079 0.000 0.620 64 A CB -0.859 18.180 19.000 0.065 0.000 0.822 64 A HN 0.435 nan 8.150 nan 0.000 0.443 65 F N 0.795 120.725 119.950 -0.033 0.000 2.095 65 F HA -0.181 4.338 4.527 -0.013 0.000 0.298 65 F C 2.786 178.595 175.800 0.015 0.000 1.104 65 F CA 1.937 59.917 58.000 -0.035 0.000 1.232 65 F CB -0.387 38.553 39.000 -0.100 0.000 0.987 65 F HN 0.241 nan 8.300 nan 0.000 0.475 66 S N -0.790 115.010 115.700 0.166 0.000 2.359 66 S HA -0.197 4.265 4.470 -0.013 0.000 0.224 66 S C 2.245 176.887 174.600 0.070 0.000 1.035 66 S CA 1.856 60.165 58.200 0.181 0.000 1.018 66 S CB -0.626 62.695 63.200 0.201 0.000 0.876 66 S HN 0.480 nan 8.310 nan 0.000 0.448 67 S N 1.040 116.761 115.700 0.036 0.000 2.387 67 S HA 0.158 4.620 4.470 -0.013 0.000 0.226 67 S C 1.711 176.293 174.600 -0.030 0.000 1.026 67 S CA 0.927 59.132 58.200 0.008 0.000 0.972 67 S CB -0.252 62.956 63.200 0.013 0.000 0.814 67 S HN 0.454 nan 8.310 nan 0.000 0.477 68 L N 1.346 122.529 121.223 -0.066 0.000 2.375 68 L HA 0.078 4.411 4.340 -0.013 0.000 0.215 68 L C 1.289 178.080 176.870 -0.131 0.000 1.108 68 L CA 0.370 55.157 54.840 -0.089 0.000 0.830 68 L CB -0.614 41.393 42.059 -0.087 0.000 0.959 68 L HN 0.347 nan 8.230 nan 0.000 0.457 69 T N -2.386 112.044 114.554 -0.207 0.000 2.849 69 T HA 0.312 4.654 4.350 -0.013 0.000 0.284 69 T C -2.466 172.175 174.700 -0.098 0.000 1.004 69 T CA -1.873 60.099 62.100 -0.214 0.000 1.021 69 T CB 0.551 69.172 68.868 -0.411 0.000 1.013 69 T HN -0.207 nan 8.240 nan 0.000 0.527 70 P HA 0.121 nan 4.420 nan 0.000 0.262 70 P C 0.512 177.786 177.300 -0.043 0.000 1.182 70 P CA -0.232 62.849 63.100 -0.032 0.000 0.761 70 P CB 0.370 32.068 31.700 -0.003 0.000 0.795 71 R N 2.060 122.533 120.500 -0.045 0.000 2.300 71 R HA 0.096 4.429 4.340 -0.013 0.000 0.199 71 R C 0.766 177.010 176.300 -0.095 0.000 0.920 71 R CA 0.573 56.632 56.100 -0.068 0.000 1.046 71 R CB -0.273 29.997 30.300 -0.050 0.000 0.984 71 R HN 0.665 nan 8.270 nan 0.000 0.493 72 E N -2.825 117.339 120.200 -0.061 0.000 2.429 72 E HA 0.506 4.849 4.350 -0.013 0.000 0.280 72 E C -0.246 176.354 176.600 -0.000 0.000 1.068 72 E CA -0.247 56.124 56.400 -0.049 0.000 0.837 72 E CB 0.481 30.171 29.700 -0.018 0.000 1.357 72 E HN -0.202 nan 8.360 nan 0.000 0.455 73 A N 0.651 123.483 122.820 0.020 0.000 1.917 73 A HA -0.261 4.051 4.320 -0.013 0.000 0.219 73 A C 1.940 179.573 177.584 0.081 0.000 1.182 73 A CA 2.304 54.355 52.037 0.024 0.000 0.633 73 A CB -0.855 18.143 19.000 -0.003 0.000 0.819 73 A HN 0.665 nan 8.150 nan 0.000 0.448 74 E N 0.163 120.428 120.200 0.109 0.000 2.338 74 E HA -0.113 4.229 4.350 -0.013 0.000 0.197 74 E C 1.611 178.332 176.600 0.201 0.000 1.007 74 E CA 1.166 57.695 56.400 0.216 0.000 0.849 74 E CB -0.207 29.576 29.700 0.140 0.000 0.774 74 E HN 0.751 nan 8.360 nan 0.000 0.506 75 E N -0.540 119.728 120.200 0.114 0.000 2.479 75 E HA 0.070 4.412 4.350 -0.013 0.000 0.193 75 E C -0.035 176.611 176.600 0.077 0.000 1.049 75 E CA -0.274 56.163 56.400 0.063 0.000 0.870 75 E CB 0.198 29.910 29.700 0.020 0.000 0.944 75 E HN 0.247 nan 8.360 nan 0.000 0.492 76 L N 3.675 124.990 121.223 0.152 0.000 2.525 76 L HA 0.058 4.390 4.340 -0.013 0.000 0.278 76 L C -1.861 175.087 176.870 0.131 0.000 1.218 76 L CA -1.368 53.559 54.840 0.145 0.000 0.878 76 L CB -0.180 41.981 42.059 0.170 0.000 1.127 76 L HN -0.103 nan 8.230 nan 0.000 0.492 77 P HA 0.110 nan 4.420 nan 0.000 0.274 77 P C -0.456 176.871 177.300 0.045 0.000 1.237 77 P CA -0.508 62.598 63.100 0.011 0.000 0.793 77 P CB 0.917 32.599 31.700 -0.029 0.000 0.977 78 L N 1.480 122.706 121.223 0.006 0.000 2.461 78 L HA -0.023 4.309 4.340 -0.013 0.000 0.272 78 L C 2.177 179.058 176.870 0.018 0.000 1.197 78 L CA 0.173 55.030 54.840 0.029 0.000 0.836 78 L CB 0.481 42.537 42.059 -0.006 0.000 1.105 78 L HN 0.530 nan 8.230 nan 0.000 0.477 79 S N 1.586 117.307 115.700 0.035 0.000 2.399 79 S HA -0.106 4.356 4.470 -0.013 0.000 0.231 79 S C 0.418 175.019 174.600 0.002 0.000 1.022 79 S CA 0.817 59.027 58.200 0.018 0.000 0.983 79 S CB -0.098 63.126 63.200 0.038 0.000 0.803 79 S HN 0.759 nan 8.310 nan 0.000 0.480 83 L N 0.819 122.021 121.223 -0.035 0.000 3.796 83 L HA -0.024 4.308 4.340 -0.013 0.000 0.509 83 L C 1.019 177.868 176.870 -0.035 0.000 1.012 83 L CA 1.044 55.865 54.840 -0.031 0.000 0.810 83 L CB -1.964 40.080 42.059 -0.026 0.000 0.970 83 L HN 0.393 nan 8.230 nan 0.000 0.703 84 G N 0.217 108.996 108.800 -0.035 0.000 2.184 84 G HA2 0.083 4.035 3.960 -0.013 0.000 0.264 84 G HA3 0.083 4.035 3.960 -0.013 0.000 0.264 84 G C 1.633 176.507 174.900 -0.043 0.000 0.975 84 G CA 0.602 45.681 45.100 -0.036 0.000 0.642 84 G HN 2.634 nan 8.290 nan 0.000 0.536 85 G N -2.171 106.598 108.800 -0.051 0.000 2.176 85 G HA2 0.099 4.052 3.960 -0.013 0.000 0.232 85 G HA3 0.099 4.052 3.960 -0.013 0.000 0.232 85 G C 1.683 176.542 174.900 -0.069 0.000 0.986 85 G CA 1.331 46.391 45.100 -0.066 0.000 0.643 85 G HN 1.998 nan 8.290 nan 0.000 0.522 86 I N 0.439 120.976 120.570 -0.054 0.000 2.480 86 I HA 0.611 4.773 4.170 -0.013 0.000 0.251 86 I C 2.762 178.848 176.117 -0.051 0.000 1.124 86 I CA 2.042 63.313 61.300 -0.049 0.000 1.444 86 I CB -1.102 36.876 38.000 -0.036 0.000 1.098 86 I HN 0.758 nan 8.210 nan 0.000 0.428 87 G N -0.183 108.588 108.800 -0.049 0.000 2.448 87 G HA2 -0.189 3.763 3.960 -0.013 0.000 0.218 87 G HA3 -0.189 3.763 3.960 -0.013 0.000 0.218 87 G C 1.754 176.614 174.900 -0.066 0.000 1.135 87 G CA 0.848 45.920 45.100 -0.047 0.000 0.784 87 G HN 0.675 nan 8.290 nan 0.000 0.543 88 K N 0.974 121.318 120.400 -0.093 0.000 2.026 88 K HA 0.019 4.331 4.320 -0.013 0.000 0.208 88 K C 1.947 178.453 176.600 -0.157 0.000 1.048 88 K CA 1.289 57.482 56.287 -0.157 0.000 0.929 88 K CB -0.394 31.984 32.500 -0.203 0.000 0.713 88 K HN 0.330 nan 8.250 nan 0.000 0.439 92 L N 0.707 121.887 121.223 -0.070 0.000 2.046 92 L HA -0.088 4.244 4.340 -0.013 0.000 0.208 92 L C 1.127 177.984 176.870 -0.022 0.000 1.077 92 L CA 1.111 55.918 54.840 -0.055 0.000 0.747 92 L CB -0.332 41.666 42.059 -0.102 0.000 0.896 92 L HN 0.333 nan 8.230 nan 0.000 0.432 97 E N 0.929 121.133 120.200 0.007 0.000 2.204 97 E HA -0.176 4.166 4.350 -0.013 0.000 0.195 97 E C 0.774 177.378 176.600 0.008 0.000 0.990 97 E CA 1.110 57.514 56.400 0.006 0.000 0.821 97 E CB 0.181 29.884 29.700 0.005 0.000 0.750 97 E HN 0.143 nan 8.360 nan 0.000 0.477 98 E N 0.319 120.526 120.200 0.011 0.000 2.474 98 E HA 0.036 4.379 4.350 -0.013 0.000 0.195 98 E C -0.329 176.278 176.600 0.012 0.000 1.039 98 E CA 0.053 56.460 56.400 0.012 0.000 0.881 98 E CB 0.070 29.779 29.700 0.015 0.000 0.970 98 E HN 0.055 nan 8.360 nan 0.000 0.486 99 K N -0.492 119.916 120.400 0.013 0.000 3.071 99 K HA -0.232 4.080 4.320 -0.013 0.000 0.262 99 K C -0.314 176.295 176.600 0.016 0.000 0.977 99 K CA 0.447 56.742 56.287 0.013 0.000 0.721 99 K CB -1.896 30.610 32.500 0.010 0.000 1.293 99 K HN 0.187 nan 8.250 nan 0.000 0.475 100 A N 1.873 124.706 122.820 0.022 0.000 2.409 100 A HA 0.347 4.660 4.320 -0.013 0.000 0.262 100 A C -1.339 176.264 177.584 0.031 0.000 1.113 100 A CA -1.066 50.986 52.037 0.026 0.000 0.790 100 A CB 0.039 19.058 19.000 0.033 0.000 1.046 100 A HN 0.153 nan 8.150 nan 0.000 0.496 101 P HA 0.171 nan 4.420 nan 0.000 0.271 101 P C -0.465 176.859 177.300 0.041 0.000 1.218 101 P CA -0.071 63.044 63.100 0.025 0.000 0.780 101 P CB 0.633 32.340 31.700 0.011 0.000 0.901 102 K N 1.005 121.436 120.400 0.052 0.000 2.149 102 K HA 0.068 4.380 4.320 -0.013 0.000 0.245 102 K C 1.319 177.935 176.600 0.025 0.000 1.024 102 K CA -0.765 55.579 56.287 0.096 0.000 0.899 102 K CB 0.197 32.763 32.500 0.111 0.000 1.038 102 K HN 0.224 nan 8.250 nan 0.000 0.496 103 L N 1.683 122.886 121.223 -0.033 0.000 2.013 103 L HA -0.235 4.097 4.340 -0.013 0.000 0.212 103 L C 1.976 178.782 176.870 -0.106 0.000 1.073 103 L CA 1.978 56.682 54.840 -0.226 0.000 0.753 103 L CB -0.639 41.022 42.059 -0.663 0.000 0.890 103 L HN 0.666 nan 8.230 nan 0.000 0.432 104 S N -0.316 115.362 115.700 -0.036 0.000 2.374 104 S HA -0.207 4.255 4.470 -0.013 0.000 0.227 104 S C 1.573 176.147 174.600 -0.042 0.000 1.037 104 S CA 1.492 59.677 58.200 -0.025 0.000 1.024 104 S CB -0.532 62.678 63.200 0.017 0.000 0.861 104 S HN 0.571 nan 8.310 nan 0.000 0.456 105 D N 1.229 121.615 120.400 -0.023 0.000 2.144 105 D HA 0.013 4.645 4.640 -0.013 0.000 0.200 105 D C 1.868 178.147 176.300 -0.036 0.000 0.978 105 D CA 0.643 54.628 54.000 -0.026 0.000 0.833 105 D CB -0.359 40.436 40.800 -0.007 0.000 0.961 105 D HN 0.301 nan 8.370 nan 0.000 0.470 106 L N 0.116 121.317 121.223 -0.037 0.000 2.093 106 L HA -0.138 4.194 4.340 -0.013 0.000 0.208 106 L C 2.255 179.105 176.870 -0.034 0.000 1.085 106 L CA 0.366 55.187 54.840 -0.032 0.000 0.755 106 L CB -0.207 41.831 42.059 -0.036 0.000 0.904 106 L HN 0.084 nan 8.230 nan 0.000 0.435 107 L N -0.945 120.237 121.223 -0.069 0.000 2.056 107 L HA -0.136 4.197 4.340 -0.013 0.000 0.207 107 L C 2.556 179.325 176.870 -0.168 0.000 1.078 107 L CA 1.703 56.473 54.840 -0.116 0.000 0.749 107 L CB -0.549 41.398 42.059 -0.187 0.000 0.901 107 L HN 0.057 nan 8.230 nan 0.000 0.433 108 S N -0.233 115.372 115.700 -0.158 0.000 2.368 108 S HA -0.106 4.356 4.470 -0.013 0.000 0.225 108 S C 1.879 176.426 174.600 -0.088 0.000 1.030 108 S CA 1.074 59.182 58.200 -0.153 0.000 0.999 108 S CB -0.859 62.275 63.200 -0.110 0.000 0.844 108 S HN 0.698 nan 8.310 nan 0.000 0.459 109 G N 1.242 110.011 108.800 -0.051 0.000 2.418 109 G HA2 -0.054 3.898 3.960 -0.013 0.000 0.217 109 G HA3 -0.054 3.898 3.960 -0.013 0.000 0.217 109 G C 1.572 176.469 174.900 -0.005 0.000 1.158 109 G CA 0.890 45.974 45.100 -0.025 0.000 0.771 109 G HN 0.567 nan 8.290 nan 0.000 0.545 110 A N 0.907 123.742 122.820 0.025 0.000 1.877 110 A HA -0.039 4.273 4.320 -0.013 0.000 0.216 110 A C 2.448 180.110 177.584 0.131 0.000 1.186 110 A CA 1.729 53.820 52.037 0.090 0.000 0.620 110 A CB -0.413 18.723 19.000 0.226 0.000 0.822 110 A HN 0.364 nan 8.150 nan 0.000 0.443 111 R N -0.592 119.969 120.500 0.101 0.000 2.081 111 R HA -0.135 4.197 4.340 -0.013 0.000 0.235 111 R C 2.390 178.691 176.300 0.002 0.000 1.131 111 R CA 1.695 57.822 56.100 0.044 0.000 0.960 111 R CB -0.298 29.901 30.300 -0.169 0.000 0.856 111 R HN 0.599 nan 8.270 nan 0.000 0.436 112 K N 1.376 121.762 120.400 -0.024 0.000 2.097 112 K HA -0.148 4.164 4.320 -0.013 0.000 0.206 112 K C 1.351 177.944 176.600 -0.011 0.000 1.049 112 K CA 1.488 57.762 56.287 -0.022 0.000 0.933 112 K CB 0.142 32.626 32.500 -0.027 0.000 0.717 112 K HN 0.014 nan 8.250 nan 0.000 0.442 113 K N 0.570 120.966 120.400 -0.008 0.000 2.487 113 K HA -0.005 4.307 4.320 -0.013 0.000 0.192 113 K C -0.584 176.005 176.600 -0.019 0.000 1.027 113 K CA 0.472 56.751 56.287 -0.013 0.000 1.054 113 K CB 0.286 32.776 32.500 -0.016 0.000 0.824 113 K HN 0.201 nan 8.250 nan 0.000 0.510 114 E N -0.038 120.155 120.200 -0.012 0.000 2.442 114 E HA -0.160 4.182 4.350 -0.013 0.000 0.256 114 E C -0.826 175.731 176.600 -0.070 0.000 1.095 114 E CA -0.010 56.376 56.400 -0.022 0.000 0.747 114 E CB -1.761 27.928 29.700 -0.018 0.000 1.310 114 E HN 0.010 nan 8.360 nan 0.000 0.396 115 V N 1.031 120.879 119.914 -0.110 0.000 2.673 115 V HA -0.064 4.048 4.120 -0.013 0.000 0.303 115 V C 0.937 176.799 176.094 -0.387 0.000 1.046 115 V CA 0.762 62.883 62.300 -0.298 0.000 1.126 115 V CB 0.784 32.326 31.823 -0.469 0.000 0.934 115 V HN 0.150 nan 8.190 nan 0.000 0.487 116 K N 4.968 125.122 120.400 -0.410 0.000 2.248 116 K HA 0.468 4.780 4.320 -0.013 0.000 0.281 116 K C -1.093 175.108 176.600 -0.665 0.000 1.054 116 K CA -0.038 55.989 56.287 -0.433 0.000 0.903 116 K CB 0.762 33.073 32.500 -0.316 0.000 1.077 116 K HN 0.417 nan 8.250 nan 0.000 0.474 117 F N 2.840 122.529 119.950 -0.435 0.000 2.427 117 F HA 0.341 4.860 4.527 -0.013 0.000 0.346 117 F C -0.401 175.158 175.800 -0.401 0.000 1.120 117 F CA -0.640 57.185 58.000 -0.291 0.000 1.033 117 F CB 0.831 39.754 39.000 -0.128 0.000 1.126 117 F HN 0.368 nan 8.300 nan 0.000 0.462 118 Y N 1.513 121.958 120.300 0.242 0.000 2.485 118 Y HA 0.760 5.309 4.550 -0.003 0.000 0.345 118 Y C 0.192 176.093 175.900 0.002 0.000 0.998 118 Y CA -1.320 56.885 58.100 0.175 0.000 1.059 118 Y CB 1.629 40.280 38.460 0.318 0.000 1.234 118 Y HN 0.662 nan 8.280 nan 0.000 0.461 122 L N 1.537 122.705 121.223 -0.092 0.000 2.027 122 L HA 0.054 4.386 4.340 -0.013 0.000 0.206 122 L C 1.904 178.608 176.870 -0.276 0.000 1.074 122 L CA 2.653 57.409 54.840 -0.140 0.000 0.745 122 L CB -0.606 41.394 42.059 -0.098 0.000 0.898 122 L HN 0.247 nan 8.230 nan 0.000 0.433 123 S N -0.982 114.462 115.700 -0.426 0.000 2.359 123 S HA -0.191 4.271 4.470 -0.013 0.000 0.224 123 S C 2.018 176.397 174.600 -0.368 0.000 1.035 123 S CA 1.470 59.311 58.200 -0.598 0.000 1.018 123 S CB -0.604 62.174 63.200 -0.704 0.000 0.876 123 S HN 0.345 nan 8.310 nan 0.000 0.448 124 V N 1.907 121.686 119.914 -0.225 0.000 2.282 124 V HA -0.263 3.849 4.120 -0.013 0.000 0.249 124 V C 2.384 178.388 176.094 -0.150 0.000 1.057 124 V CA 1.987 64.224 62.300 -0.105 0.000 1.032 124 V CB -0.708 31.087 31.823 -0.045 0.000 0.645 124 V HN 0.512 nan 8.190 nan 0.000 0.447 125 E N -0.483 119.625 120.200 -0.154 0.000 2.072 125 E HA -0.077 4.265 4.350 -0.013 0.000 0.191 125 E C 1.059 177.539 176.600 -0.199 0.000 0.985 125 E CA 0.605 56.920 56.400 -0.143 0.000 0.801 125 E CB -0.070 29.566 29.700 -0.107 0.000 0.750 125 E HN 0.528 nan 8.360 nan 0.000 0.452 129 F N 2.257 122.173 119.950 -0.057 0.000 2.459 129 F HA 0.524 5.042 4.527 -0.015 0.000 0.346 129 F C 0.936 176.705 175.800 -0.052 0.000 1.128 129 F CA -0.442 57.533 58.000 -0.043 0.000 1.268 129 F CB 1.057 40.026 39.000 -0.051 0.000 1.161 129 F HN -0.204 nan 8.300 nan 0.000 0.583 130 K N 1.299 121.805 120.400 0.176 0.000 2.118 130 K HA 0.233 4.545 4.320 -0.013 0.000 0.254 130 K C 0.914 177.538 176.600 0.040 0.000 0.961 130 K CA -1.048 55.283 56.287 0.074 0.000 0.876 130 K CB 1.912 34.439 32.500 0.045 0.000 1.077 130 K HN 0.675 nan 8.250 nan 0.000 0.440 131 K N 1.899 122.311 120.400 0.020 0.000 2.089 131 K HA -0.263 4.049 4.320 -0.013 0.000 0.210 131 K C 1.892 178.478 176.600 -0.024 0.000 1.048 131 K CA 2.560 58.848 56.287 0.001 0.000 0.926 131 K CB -0.057 32.451 32.500 0.013 0.000 0.714 131 K HN 0.754 nan 8.250 nan 0.000 0.448 132 E N 0.051 120.241 120.200 -0.017 0.000 2.333 132 E HA -0.218 4.124 4.350 -0.013 0.000 0.198 132 E C 1.049 177.609 176.600 -0.068 0.000 1.007 132 E CA 1.289 57.670 56.400 -0.031 0.000 0.845 132 E CB -0.118 29.572 29.700 -0.016 0.000 0.766 132 E HN 0.523 nan 8.360 nan 0.000 0.507 133 E N 0.605 120.759 120.200 -0.077 0.000 2.481 133 E HA 0.120 4.462 4.350 -0.013 0.000 0.195 133 E C 0.433 176.865 176.600 -0.280 0.000 1.047 133 E CA 0.060 56.376 56.400 -0.141 0.000 0.867 133 E CB 0.217 29.867 29.700 -0.083 0.000 0.858 133 E HN 0.315 nan 8.360 nan 0.000 0.513 134 L N 0.180 121.247 121.223 -0.261 0.000 2.332 134 L HA 0.364 4.696 4.340 -0.013 0.000 0.269 134 L C 0.057 176.728 176.870 -0.331 0.000 1.016 134 L CA -1.266 53.353 54.840 -0.369 0.000 0.809 134 L CB 0.543 42.469 42.059 -0.221 0.000 1.280 134 L HN -0.120 nan 8.230 nan 0.000 0.447 135 F N 1.325 121.186 119.950 -0.149 0.000 2.602 135 F HA 0.051 4.569 4.527 -0.015 0.000 0.367 135 F C -1.119 174.628 175.800 -0.088 0.000 1.126 135 F CA -1.163 56.758 58.000 -0.133 0.000 1.321 135 F CB -0.322 38.562 39.000 -0.194 0.000 1.094 135 F HN 0.340 nan 8.300 nan 0.000 0.594 136 P HA -0.204 nan 4.420 nan 0.000 0.218 136 P C 1.042 178.381 177.300 0.065 0.000 1.148 136 P CA 1.566 64.706 63.100 0.066 0.000 0.822 136 P CB -0.079 31.654 31.700 0.054 0.000 0.784 137 E N -0.038 120.207 120.200 0.075 0.000 2.482 137 E HA 0.004 4.346 4.350 -0.013 0.000 0.196 137 E C 0.338 176.978 176.600 0.068 0.000 1.047 137 E CA 0.145 56.581 56.400 0.061 0.000 0.869 137 E CB -0.704 29.026 29.700 0.051 0.000 0.836 137 E HN 0.031 nan 8.360 nan 0.000 0.520 138 V N 2.278 122.240 119.914 0.081 0.000 2.585 138 V HA -0.040 4.072 4.120 -0.013 0.000 0.296 138 V C 0.397 176.550 176.094 0.097 0.000 1.035 138 V CA 0.452 62.802 62.300 0.084 0.000 1.084 138 V CB 0.673 32.536 31.823 0.067 0.000 0.953 138 V HN 0.225 nan 8.190 nan 0.000 0.483 139 Q N 3.701 123.593 119.800 0.154 0.000 2.309 139 Q HA 0.590 4.922 4.340 -0.013 0.000 0.264 139 Q C -0.479 175.688 176.000 0.279 0.000 1.008 139 Q CA -0.627 55.320 55.803 0.239 0.000 0.853 139 Q CB 2.602 31.566 28.738 0.378 0.000 1.314 139 Q HN 0.615 nan 8.270 nan 0.000 0.448 143 V N 0.603 120.629 119.914 0.186 0.000 2.594 143 V HA -0.177 3.935 4.120 -0.013 0.000 0.253 143 V C 1.798 177.931 176.094 0.064 0.000 1.069 143 V CA 2.081 64.467 62.300 0.144 0.000 1.082 143 V CB -0.635 31.288 31.823 0.168 0.000 0.680 143 V HN 0.575 nan 8.190 nan 0.000 0.469 144 K N -0.708 119.714 120.400 0.035 0.000 2.155 144 K HA -0.110 4.202 4.320 -0.013 0.000 0.203 144 K C 2.163 178.722 176.600 -0.069 0.000 1.052 144 K CA 1.222 57.503 56.287 -0.009 0.000 0.948 144 K CB -0.138 32.360 32.500 -0.002 0.000 0.728 144 K HN 0.354 nan 8.250 nan 0.000 0.448 145 E N 0.440 120.595 120.200 -0.075 0.000 2.106 145 E HA -0.165 4.177 4.350 -0.013 0.000 0.192 145 E C 1.765 178.212 176.600 -0.255 0.000 0.984 145 E CA 0.912 57.226 56.400 -0.143 0.000 0.806 145 E CB -0.212 29.412 29.700 -0.127 0.000 0.750 145 E HN 0.341 nan 8.360 nan 0.000 0.458 146 Y N 1.207 121.240 120.300 -0.445 0.000 2.097 146 Y HA -0.216 4.329 4.550 -0.009 0.000 0.282 146 Y C 2.136 177.826 175.900 -0.351 0.000 1.152 146 Y CA 1.664 59.351 58.100 -0.689 0.000 1.136 146 Y CB -0.557 37.097 38.460 -1.343 0.000 0.975 146 Y HN -0.043 nan 8.280 nan 0.000 0.498 147 L N 0.411 121.338 121.223 -0.494 0.000 2.017 147 L HA -0.240 4.092 4.340 -0.013 0.000 0.208 147 L C 2.677 179.338 176.870 -0.348 0.000 1.073 147 L CA 2.075 56.655 54.840 -0.433 0.000 0.745 147 L CB -0.654 41.323 42.059 -0.137 0.000 0.894 147 L HN 0.184 nan 8.230 nan 0.000 0.432 148 K N 0.227 120.479 120.400 -0.248 0.000 2.044 148 K HA -0.264 4.048 4.320 -0.013 0.000 0.210 148 K C 2.140 178.615 176.600 -0.208 0.000 1.049 148 K CA 1.877 58.053 56.287 -0.183 0.000 0.927 148 K CB -0.190 32.228 32.500 -0.137 0.000 0.713 148 K HN 0.229 nan 8.250 nan 0.000 0.443 149 N N 0.362 118.902 118.700 -0.266 0.000 2.142 149 N HA -0.143 4.589 4.740 -0.013 0.000 0.186 149 N C 1.639 177.001 175.510 -0.246 0.000 1.023 149 N CA 1.547 54.463 53.050 -0.223 0.000 0.852 149 N CB -0.160 38.201 38.487 -0.211 0.000 0.998 149 N HN 0.310 nan 8.380 nan 0.000 0.424 150 A N 1.408 123.968 122.820 -0.433 0.000 1.933 150 A HA -0.035 4.278 4.320 -0.013 0.000 0.218 150 A C 2.489 179.949 177.584 -0.206 0.000 1.175 150 A CA 0.788 52.605 52.037 -0.365 0.000 0.628 150 A CB -0.688 17.930 19.000 -0.638 0.000 0.814 150 A HN 0.360 nan 8.150 nan 0.000 0.444 151 L N -0.657 120.443 121.223 -0.205 0.000 2.275 151 L HA -0.115 4.217 4.340 -0.013 0.000 0.215 151 L C 2.297 179.114 176.870 -0.088 0.000 1.119 151 L CA 1.215 55.981 54.840 -0.123 0.000 0.790 151 L CB -0.259 41.732 42.059 -0.113 0.000 0.919 151 L HN 0.354 nan 8.230 nan 0.000 0.443 152 E N -1.237 118.907 120.200 -0.093 0.000 2.479 152 E HA 0.097 4.439 4.350 -0.013 0.000 0.193 152 E C 0.785 177.356 176.600 -0.048 0.000 1.049 152 E CA -0.132 56.231 56.400 -0.062 0.000 0.870 152 E CB 0.560 30.224 29.700 -0.060 0.000 0.944 152 E HN 0.340 nan 8.360 nan 0.000 0.492 153 S N 0.959 116.626 115.700 -0.054 0.000 2.652 153 S HA 0.173 4.635 4.470 -0.013 0.000 0.270 153 S C 0.515 175.103 174.600 -0.021 0.000 1.243 153 S CA -0.635 57.545 58.200 -0.033 0.000 0.999 153 S CB 0.809 63.990 63.200 -0.031 0.000 0.973 153 S HN 0.322 nan 8.310 nan 0.000 0.544 154 D N 0.069 120.464 120.400 -0.009 0.000 2.355 154 D HA 0.137 4.769 4.640 -0.013 0.000 0.206 154 D C -0.218 176.085 176.300 0.005 0.000 1.010 154 D CA 0.403 54.401 54.000 -0.003 0.000 0.875 154 D CB 0.283 41.082 40.800 -0.002 0.000 0.966 154 D HN 0.125 nan 8.370 nan 0.000 0.512 155 L N 1.215 122.445 121.223 0.011 0.000 2.438 155 L HA 0.322 4.654 4.340 -0.013 0.000 0.270 155 L C -1.767 175.126 176.870 0.038 0.000 0.972 155 L CA -0.477 54.377 54.840 0.025 0.000 0.831 155 L CB 2.067 44.141 42.059 0.025 0.000 1.273 155 L HN -0.262 nan 8.230 nan 0.000 0.405 156 Q N 5.654 125.487 119.800 0.055 0.000 2.292 156 Q HA 0.794 5.126 4.340 -0.013 0.000 0.270 156 Q C -1.506 174.569 176.000 0.125 0.000 1.024 156 Q CA -0.339 55.518 55.803 0.090 0.000 0.768 156 Q CB 2.725 31.509 28.738 0.076 0.000 1.250 156 Q HN 0.606 nan 8.270 nan 0.000 0.447 157 L N 1.801 123.121 121.223 0.161 0.000 2.371 157 L HA 0.668 5.000 4.340 -0.013 0.000 0.262 157 L C -1.291 175.737 176.870 0.262 0.000 1.006 157 L CA -1.092 53.857 54.840 0.182 0.000 0.818 157 L CB 1.718 43.856 42.059 0.132 0.000 1.354 157 L HN 0.546 nan 8.230 nan 0.000 0.415 158 F N 2.793 122.807 119.950 0.107 0.000 2.449 158 F HA 0.694 5.212 4.527 -0.015 0.000 0.342 158 F C -0.624 175.239 175.800 0.106 0.000 1.127 158 F CA -0.382 57.686 58.000 0.113 0.000 0.975 158 F CB 0.837 39.881 39.000 0.074 0.000 1.146 158 F HN 0.177 nan 8.300 nan 0.000 0.444 159 I N 0.000 120.528 120.570 -0.070 0.000 2.984 159 I HA 0.000 4.162 4.170 -0.013 0.000 0.288 159 I CA 0.000 61.327 61.300 0.046 0.000 1.566 159 I CB 0.000 38.029 38.000 0.049 0.000 1.214 159 I HN 0.000 nan 8.210 nan 0.000 0.494