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 1m9y_1_E DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.026 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 V N 0.683 120.616 119.914 0.032 0.000 2.323 2 V HA -0.092 4.028 4.120 0.000 0.000 0.244 2 V C 0.757 176.877 176.094 0.044 0.000 1.041 2 V CA 1.469 63.791 62.300 0.036 0.000 1.025 2 V CB -0.384 31.464 31.823 0.041 0.000 0.656 2 V HN 0.725 nan 8.190 nan 0.000 0.451 3 N N 1.476 120.208 118.700 0.052 0.000 2.401 3 N HA 0.264 5.004 4.740 0.000 0.000 0.255 3 N C -2.471 173.055 175.510 0.027 0.000 1.110 3 N CA -1.381 51.700 53.050 0.051 0.000 0.949 3 N CB 0.716 39.247 38.487 0.074 0.000 1.110 3 N HN 0.315 nan 8.380 nan 0.000 0.490 4 P HA 0.190 nan 4.420 nan 0.000 0.274 4 P C -0.464 176.852 177.300 0.027 0.000 1.246 4 P CA -0.215 62.905 63.100 0.032 0.000 0.795 4 P CB 0.757 32.483 31.700 0.044 0.000 1.006 5 T N 0.376 114.960 114.554 0.050 0.000 2.824 5 T HA 0.436 4.786 4.350 0.000 0.000 0.282 5 T C -0.455 174.319 174.700 0.124 0.000 0.993 5 T CA -0.385 61.754 62.100 0.064 0.000 0.967 5 T CB 1.051 69.948 68.868 0.049 0.000 0.960 5 T HN 0.071 nan 8.240 nan 0.000 0.441 6 V N 4.367 124.384 119.914 0.173 0.000 2.769 6 V HA 0.763 4.883 4.120 0.000 0.000 0.312 6 V C -0.908 175.328 176.094 0.235 0.000 1.061 6 V CA -0.963 61.450 62.300 0.189 0.000 0.931 6 V CB 1.627 33.585 31.823 0.224 0.000 1.010 6 V HN 0.857 nan 8.190 nan 0.000 0.433 7 F N 2.858 122.879 119.950 0.119 0.000 2.561 7 F HA 0.872 5.399 4.527 0.000 0.000 0.321 7 F C -1.586 174.410 175.800 0.326 0.000 1.065 7 F CA -1.272 56.778 58.000 0.084 0.000 0.934 7 F CB 1.452 40.482 39.000 0.049 0.000 1.215 7 F HN 0.219 nan 8.300 nan 0.000 0.471 8 F N 1.727 121.860 119.950 0.305 0.000 2.482 8 F HA 0.363 4.890 4.527 0.000 0.000 0.331 8 F C -0.475 175.521 175.800 0.327 0.000 1.115 8 F CA -1.525 56.633 58.000 0.263 0.000 0.955 8 F CB 1.606 40.821 39.000 0.359 0.000 1.136 8 F HN 0.482 nan 8.300 nan 0.000 0.452 9 D N 4.337 125.028 120.400 0.486 0.000 2.317 9 D HA 0.278 4.918 4.640 0.000 0.000 0.234 9 D C 0.162 176.601 176.300 0.231 0.000 1.112 9 D CA -0.042 54.146 54.000 0.314 0.000 0.840 9 D CB 1.598 42.558 40.800 0.267 0.000 1.078 9 D HN 0.101 nan 8.370 nan 0.000 0.486 10 I N 1.703 122.390 120.570 0.194 0.000 2.440 10 I HA 0.472 4.642 4.170 0.000 0.000 0.294 10 I C 0.588 176.756 176.117 0.085 0.000 0.995 10 I CA -0.725 60.668 61.300 0.155 0.000 1.306 10 I CB 1.063 39.143 38.000 0.134 0.000 1.407 10 I HN 0.259 nan 8.210 nan 0.000 0.501 11 A N 6.097 128.951 122.820 0.056 0.000 2.413 11 A HA 0.814 5.134 4.320 0.000 0.000 0.307 11 A C -1.100 176.455 177.584 -0.049 0.000 1.087 11 A CA -0.508 51.535 52.037 0.011 0.000 0.750 11 A CB 1.860 20.871 19.000 0.017 0.000 1.296 11 A HN 0.379 nan 8.150 nan 0.000 0.423 12 V N 2.085 121.940 119.914 -0.098 0.000 2.409 12 V HA 0.375 4.495 4.120 0.000 0.000 0.290 12 V C -0.757 175.253 176.094 -0.139 0.000 1.017 12 V CA -0.362 61.808 62.300 -0.218 0.000 0.841 12 V CB 1.006 32.608 31.823 -0.369 0.000 1.003 12 V HN 0.984 nan 8.190 nan 0.000 0.426 13 D N 4.407 124.737 120.400 -0.117 0.000 2.686 13 D HA -0.191 4.450 4.640 0.000 0.000 0.235 13 D C 1.430 177.709 176.300 -0.036 0.000 1.160 13 D CA 1.865 55.827 54.000 -0.062 0.000 0.645 13 D CB -1.010 39.760 40.800 -0.051 0.000 1.039 13 D HN 1.402 nan 8.370 nan 0.000 0.423 14 G N -0.875 107.906 108.800 -0.031 0.000 2.196 14 G HA2 -0.353 3.607 3.960 0.000 0.000 0.268 14 G HA3 -0.353 3.607 3.960 0.000 0.000 0.268 14 G C 0.064 174.961 174.900 -0.006 0.000 0.975 14 G CA 0.660 45.752 45.100 -0.013 0.000 0.648 14 G HN 0.435 nan 8.290 nan 0.000 0.538 15 E N 1.032 121.225 120.200 -0.012 0.000 2.197 15 E HA 0.417 4.767 4.350 0.000 0.000 0.281 15 E C -2.470 174.134 176.600 0.007 0.000 0.995 15 E CA -2.272 54.129 56.400 0.001 0.000 0.808 15 E CB 1.328 31.030 29.700 0.003 0.000 1.093 15 E HN 0.100 nan 8.360 nan 0.000 0.394 16 P HA -0.025 nan 4.420 nan 0.000 0.264 16 P C 0.286 177.606 177.300 0.032 0.000 1.193 16 P CA 0.038 63.155 63.100 0.029 0.000 0.763 16 P CB 0.561 32.279 31.700 0.030 0.000 0.810 17 L N 3.171 124.418 121.223 0.040 0.000 2.433 17 L HA 0.563 4.903 4.340 0.000 0.000 0.200 17 L C 0.823 177.722 176.870 0.049 0.000 1.059 17 L CA 1.640 56.510 54.840 0.050 0.000 0.835 17 L CB -0.293 41.798 42.059 0.054 0.000 1.076 17 L HN 0.622 nan 8.230 nan 0.000 0.481 18 G N -0.550 108.282 108.800 0.054 0.000 2.341 18 G HA2 0.199 4.159 3.960 0.000 0.000 0.293 18 G HA3 0.199 4.159 3.960 0.000 0.000 0.293 18 G C -1.628 173.313 174.900 0.069 0.000 1.298 18 G CA -0.616 44.513 45.100 0.047 0.000 0.868 18 G HN 0.232 nan 8.290 nan 0.000 0.540 19 R N -0.670 119.857 120.500 0.045 0.000 2.532 19 R HA 0.747 5.087 4.340 0.000 0.000 0.295 19 R C -1.071 175.229 176.300 0.000 0.000 0.968 19 R CA -0.548 55.592 56.100 0.066 0.000 0.916 19 R CB 1.849 32.160 30.300 0.017 0.000 1.124 19 R HN 0.472 nan 8.270 nan 0.000 0.463 20 V N 3.433 123.340 119.914 -0.012 0.000 2.588 20 V HA 0.410 4.530 4.120 0.000 0.000 0.304 20 V C -0.469 175.351 176.094 -0.457 0.000 1.042 20 V CA -0.690 61.451 62.300 -0.265 0.000 0.877 20 V CB 1.781 33.424 31.823 -0.300 0.000 0.996 20 V HN 1.001 nan 8.190 nan 0.000 0.425 21 S N 3.749 119.121 115.700 -0.547 0.000 2.621 21 S HA 0.916 5.386 4.470 0.000 0.000 0.302 21 S C -1.145 172.998 174.600 -0.762 0.000 1.093 21 S CA -0.593 57.326 58.200 -0.469 0.000 1.017 21 S CB 1.797 64.906 63.200 -0.152 0.000 1.077 21 S HN 0.370 nan 8.310 nan 0.000 0.517 22 F N -0.157 119.702 119.950 -0.151 0.000 2.581 22 F HA 0.462 4.989 4.527 0.000 0.000 0.311 22 F C -0.027 175.631 175.800 -0.237 0.000 1.113 22 F CA -0.792 57.059 58.000 -0.248 0.000 0.935 22 F CB 1.872 40.651 39.000 -0.367 0.000 1.232 22 F HN 0.760 nan 8.300 nan 0.000 0.445 23 E N 3.961 124.081 120.200 -0.132 0.000 2.229 23 E HA 0.457 4.807 4.350 0.000 0.000 0.283 23 E C -1.375 174.899 176.600 -0.543 0.000 1.030 23 E CA -0.375 55.869 56.400 -0.261 0.000 0.836 23 E CB 0.795 30.342 29.700 -0.255 0.000 1.068 23 E HN 0.626 nan 8.360 nan 0.000 0.401 24 L N 5.002 126.007 121.223 -0.364 0.000 2.282 24 L HA 0.306 4.646 4.340 0.000 0.000 0.288 24 L C -0.417 176.293 176.870 -0.267 0.000 1.033 24 L CA -0.919 53.707 54.840 -0.356 0.000 0.807 24 L CB 0.735 42.760 42.059 -0.057 0.000 1.209 24 L HN 0.637 nan 8.230 nan 0.000 0.423 25 F N 2.229 122.195 119.950 0.026 0.000 2.659 25 F HA 0.176 4.703 4.527 0.000 0.000 0.360 25 F C 1.481 177.307 175.800 0.044 0.000 1.218 25 F CA -0.420 57.594 58.000 0.023 0.000 1.317 25 F CB -0.459 38.539 39.000 -0.002 0.000 1.697 25 F HN 0.601 nan 8.300 nan 0.000 0.637 26 A N 0.598 123.519 122.820 0.168 0.000 2.019 26 A HA -0.218 4.102 4.320 0.000 0.000 0.219 26 A C 2.055 179.700 177.584 0.101 0.000 1.164 26 A CA 1.703 53.809 52.037 0.115 0.000 0.644 26 A CB -0.534 18.512 19.000 0.077 0.000 0.805 26 A HN 0.545 nan 8.150 nan 0.000 0.449 27 D N -1.009 119.462 120.400 0.118 0.000 2.350 27 D HA -0.095 4.545 4.640 0.000 0.000 0.216 27 D C 1.383 177.718 176.300 0.059 0.000 0.968 27 D CA 1.002 55.049 54.000 0.078 0.000 0.894 27 D CB 0.008 40.851 40.800 0.072 0.000 0.909 27 D HN 0.291 nan 8.370 nan 0.000 0.520 28 K N -0.203 120.245 120.400 0.080 0.000 2.380 28 K HA 0.172 4.492 4.320 0.000 0.000 0.200 28 K C 0.616 177.246 176.600 0.051 0.000 1.201 28 K CA 0.663 56.976 56.287 0.043 0.000 0.916 28 K CB 1.364 33.874 32.500 0.018 0.000 1.187 28 K HN 0.213 nan 8.250 nan 0.000 0.498 29 V N 0.732 120.703 119.914 0.095 0.000 2.405 29 V HA 0.292 4.412 4.120 0.000 0.000 0.253 29 V C -2.170 173.973 176.094 0.081 0.000 0.963 29 V CA -1.425 60.925 62.300 0.083 0.000 1.003 29 V CB 1.219 33.115 31.823 0.122 0.000 1.251 29 V HN -0.129 nan 8.190 nan 0.000 0.520 30 P HA -0.175 nan 4.420 nan 0.000 0.216 30 P C 1.500 178.818 177.300 0.030 0.000 1.153 30 P CA 1.518 64.644 63.100 0.043 0.000 0.848 30 P CB 0.600 32.314 31.700 0.024 0.000 0.787 31 K N -0.491 119.909 120.400 -0.001 0.000 2.097 31 K HA -0.071 4.250 4.320 0.000 0.000 0.205 31 K C 1.966 178.561 176.600 -0.009 0.000 1.050 31 K CA 1.713 57.972 56.287 -0.047 0.000 0.938 31 K CB -0.379 32.004 32.500 -0.196 0.000 0.718 31 K HN 0.008 nan 8.250 nan 0.000 0.442 32 T N 0.513 115.100 114.554 0.054 0.000 2.857 32 T HA -0.015 4.335 4.350 0.000 0.000 0.266 32 T C 1.824 176.444 174.700 -0.133 0.000 1.048 32 T CA 1.001 63.135 62.100 0.056 0.000 1.139 32 T CB -0.178 68.707 68.868 0.028 0.000 0.874 32 T HN 0.368 nan 8.240 nan 0.000 0.455 33 A N 1.730 124.547 122.820 -0.004 0.000 1.883 33 A HA -0.153 4.167 4.320 0.000 0.000 0.217 33 A C 2.215 179.845 177.584 0.078 0.000 1.186 33 A CA 2.047 54.136 52.037 0.086 0.000 0.624 33 A CB -0.631 18.442 19.000 0.122 0.000 0.822 33 A HN 0.460 nan 8.150 nan 0.000 0.444 34 E N 0.424 120.650 120.200 0.043 0.000 2.106 34 E HA -0.193 4.157 4.350 0.000 0.000 0.192 34 E C 1.795 178.366 176.600 -0.048 0.000 0.984 34 E CA 1.613 58.021 56.400 0.014 0.000 0.806 34 E CB -0.416 29.300 29.700 0.026 0.000 0.750 34 E HN 0.638 nan 8.360 nan 0.000 0.458 35 N N -0.674 117.989 118.700 -0.062 0.000 2.039 35 N HA -0.191 4.549 4.740 0.000 0.000 0.193 35 N C 1.647 177.137 175.510 -0.033 0.000 1.044 35 N CA 1.695 54.656 53.050 -0.148 0.000 0.847 35 N CB -0.601 37.843 38.487 -0.072 0.000 1.030 35 N HN 0.265 nan 8.380 nan 0.000 0.422 36 F N 1.347 121.245 119.950 -0.087 0.000 2.126 36 F HA -0.107 4.420 4.527 0.000 0.000 0.299 36 F C 2.624 178.434 175.800 0.017 0.000 1.096 36 F CA 1.450 59.473 58.000 0.038 0.000 1.255 36 F CB -0.271 38.776 39.000 0.078 0.000 0.997 36 F HN 0.042 nan 8.300 nan 0.000 0.479 37 R N 0.393 120.989 120.500 0.161 0.000 2.070 37 R HA -0.185 4.155 4.340 0.000 0.000 0.233 37 R C 2.394 178.623 176.300 -0.118 0.000 1.137 37 R CA 1.520 57.647 56.100 0.045 0.000 0.945 37 R CB -0.834 29.495 30.300 0.049 0.000 0.845 37 R HN 0.369 nan 8.270 nan 0.000 0.430 38 A N 1.184 123.906 122.820 -0.163 0.000 1.908 38 A HA -0.137 4.183 4.320 0.000 0.000 0.218 38 A C 2.258 179.618 177.584 -0.372 0.000 1.181 38 A CA 1.335 53.220 52.037 -0.253 0.000 0.627 38 A CB -0.567 18.268 19.000 -0.275 0.000 0.818 38 A HN 0.375 nan 8.150 nan 0.000 0.445 39 L N -0.508 120.446 121.223 -0.449 0.000 2.201 39 L HA -0.114 4.226 4.340 0.000 0.000 0.212 39 L C 2.568 179.026 176.870 -0.687 0.000 1.105 39 L CA 1.223 55.624 54.840 -0.732 0.000 0.775 39 L CB -0.286 41.113 42.059 -1.100 0.000 0.913 39 L HN 0.300 nan 8.230 nan 0.000 0.440 40 S N -1.012 114.440 115.700 -0.414 0.000 2.446 40 S HA -0.098 4.372 4.470 0.000 0.000 0.225 40 S C 2.045 176.514 174.600 -0.218 0.000 1.016 40 S CA 1.431 59.514 58.200 -0.195 0.000 0.943 40 S CB -0.088 63.038 63.200 -0.123 0.000 0.786 40 S HN 0.616 nan 8.310 nan 0.000 0.508 41 T N -1.579 112.837 114.554 -0.230 0.000 3.054 41 T HA 0.328 4.678 4.350 0.000 0.000 0.259 41 T C 1.646 176.217 174.700 -0.214 0.000 1.092 41 T CA 0.993 62.979 62.100 -0.190 0.000 1.121 41 T CB -0.142 68.635 68.868 -0.151 0.000 0.912 41 T HN 0.512 nan 8.240 nan 0.000 0.489 42 G N 2.241 110.862 108.800 -0.299 0.000 2.179 42 G HA2 -0.341 3.619 3.960 0.000 0.000 0.260 42 G HA3 -0.341 3.619 3.960 0.000 0.000 0.260 42 G C 0.718 175.426 174.900 -0.321 0.000 0.977 42 G CA 0.595 45.504 45.100 -0.318 0.000 0.641 42 G HN 0.772 nan 8.290 nan 0.000 0.533 43 E N 0.031 120.051 120.200 -0.300 0.000 2.268 43 E HA -0.042 4.308 4.350 0.000 0.000 0.195 43 E C 1.713 178.124 176.600 -0.315 0.000 0.995 43 E CA 0.944 57.196 56.400 -0.247 0.000 0.836 43 E CB -0.125 29.459 29.700 -0.193 0.000 0.763 43 E HN 0.351 nan 8.360 nan 0.000 0.491 44 K N 0.059 120.159 120.400 -0.501 0.000 2.444 44 K HA 0.106 4.426 4.320 0.000 0.000 0.193 44 K C 1.187 177.402 176.600 -0.641 0.000 1.024 44 K CA 0.719 56.629 56.287 -0.628 0.000 1.077 44 K CB 0.943 32.876 32.500 -0.946 0.000 0.833 44 K HN 0.389 nan 8.250 nan 0.000 0.517 45 G N 1.615 110.118 108.800 -0.494 0.000 2.176 45 G HA2 -0.235 3.725 3.960 0.000 0.000 0.232 45 G HA3 -0.235 3.725 3.960 0.000 0.000 0.232 45 G C -0.030 174.794 174.900 -0.126 0.000 0.986 45 G CA 0.213 45.172 45.100 -0.236 0.000 0.643 45 G HN 0.325 nan 8.290 nan 0.000 0.522 46 F N -2.743 117.087 119.950 -0.199 0.000 2.773 46 F HA 0.833 5.360 4.527 0.000 0.000 0.314 46 F C 0.426 175.867 175.800 -0.599 0.000 1.160 46 F CA -0.637 57.189 58.000 -0.290 0.000 0.920 46 F CB 0.809 39.734 39.000 -0.124 0.000 1.323 46 F HN 1.336 nan 8.300 nan 0.000 0.457 47 G N -0.033 108.286 108.800 -0.802 0.000 2.373 47 G HA2 0.136 4.096 3.960 0.000 0.000 0.250 47 G HA3 0.136 4.096 3.960 0.000 0.000 0.250 47 G C -1.312 173.052 174.900 -0.894 0.000 1.304 47 G CA -0.321 44.086 45.100 -1.155 0.000 0.948 47 G HN 0.684 nan 8.290 nan 0.000 0.474 48 Y N 0.807 120.829 120.300 -0.463 0.000 2.475 48 Y HA 0.317 4.867 4.550 0.000 0.000 0.289 48 Y C 1.906 177.663 175.900 -0.240 0.000 1.121 48 Y CA 0.591 58.516 58.100 -0.292 0.000 1.257 48 Y CB 0.014 38.264 38.460 -0.351 0.000 1.026 48 Y HN 0.375 nan 8.280 nan 0.000 0.555 49 K N 0.388 120.736 120.400 -0.086 0.000 2.484 49 K HA 0.189 4.509 4.320 0.000 0.000 0.280 49 K C 1.186 177.777 176.600 -0.015 0.000 1.013 49 K CA 1.099 57.346 56.287 -0.066 0.000 1.029 49 K CB -0.138 32.317 32.500 -0.074 0.000 0.902 49 K HN 0.519 nan 8.250 nan 0.000 0.481 50 G N 2.279 111.076 108.800 -0.004 0.000 2.179 50 G HA2 -0.316 3.644 3.960 0.000 0.000 0.260 50 G HA3 -0.316 3.644 3.960 0.000 0.000 0.260 50 G C 0.059 174.988 174.900 0.049 0.000 0.977 50 G CA 0.516 45.627 45.100 0.018 0.000 0.641 50 G HN 0.821 nan 8.290 nan 0.000 0.533 51 S N -0.582 115.169 115.700 0.084 0.000 2.655 51 S HA 0.738 5.208 4.470 0.000 0.000 0.265 51 S C 0.762 175.401 174.600 0.065 0.000 1.240 51 S CA 0.010 58.310 58.200 0.167 0.000 0.986 51 S CB 1.855 65.196 63.200 0.235 0.000 0.985 51 S HN 1.773 nan 8.310 nan 0.000 0.562 52 C N -1.079 118.275 119.300 0.091 0.000 2.913 52 C HA 0.818 5.279 4.460 0.000 0.000 0.322 52 C C -0.693 174.302 174.990 0.010 0.000 1.292 52 C CA -1.354 57.710 59.018 0.077 0.000 1.649 52 C CB -0.299 27.508 27.740 0.112 0.000 2.139 52 C HN 0.738 nan 8.230 nan 0.000 0.475 53 F N 2.301 122.294 119.950 0.071 0.000 2.368 53 F HA 0.312 4.839 4.527 0.000 0.000 0.362 53 F C 1.974 177.792 175.800 0.030 0.000 1.137 53 F CA -0.032 57.987 58.000 0.031 0.000 1.161 53 F CB 0.299 39.324 39.000 0.042 0.000 1.265 53 F HN 0.802 nan 8.300 nan 0.000 0.530 54 H N 2.295 121.420 119.070 0.092 0.000 2.563 54 H HA 0.210 4.766 4.556 0.000 0.000 0.264 54 H C 0.295 175.675 175.328 0.086 0.000 0.957 54 H CA 0.009 56.103 56.048 0.077 0.000 1.173 54 H CB 0.414 30.198 29.762 0.036 0.000 1.420 54 H HN 0.490 nan 8.280 nan 0.000 0.551 55 R N 1.003 121.288 120.500 -0.360 0.000 2.531 55 R HA 0.450 4.790 4.340 0.000 0.000 0.293 55 R C -1.900 174.358 176.300 -0.071 0.000 1.124 55 R CA -0.409 55.564 56.100 -0.212 0.000 0.945 55 R CB 1.036 31.123 30.300 -0.354 0.000 1.195 55 R HN 0.116 nan 8.270 nan 0.000 0.433 56 I N 6.609 127.196 120.570 0.028 0.000 2.439 56 I HA 0.371 4.541 4.170 0.000 0.000 0.285 56 I C -0.492 175.674 176.117 0.082 0.000 1.021 56 I CA -0.757 60.583 61.300 0.067 0.000 1.091 56 I CB 2.050 40.109 38.000 0.098 0.000 1.242 56 I HN 0.513 nan 8.210 nan 0.000 0.439 57 I N 8.186 128.818 120.570 0.104 0.000 2.390 57 I HA 0.328 4.498 4.170 0.000 0.000 0.283 57 I C -2.349 173.864 176.117 0.160 0.000 1.016 57 I CA -2.021 59.372 61.300 0.155 0.000 1.151 57 I CB 1.481 39.641 38.000 0.266 0.000 1.293 57 I HN 0.195 nan 8.210 nan 0.000 0.458 58 P HA 0.058 nan 4.420 nan 0.000 0.264 58 P C 0.925 178.299 177.300 0.123 0.000 1.193 58 P CA 0.616 63.770 63.100 0.090 0.000 0.763 58 P CB 0.637 32.366 31.700 0.049 0.000 0.810 59 G N 1.462 110.336 108.800 0.124 0.000 2.162 59 G HA2 -0.332 3.628 3.960 0.000 0.000 0.260 59 G HA3 -0.332 3.628 3.960 0.000 0.000 0.260 59 G C 0.250 175.310 174.900 0.267 0.000 0.976 59 G CA 0.271 45.462 45.100 0.151 0.000 0.655 59 G HN 0.509 nan 8.290 nan 0.000 0.533 60 F N 0.239 120.226 119.950 0.062 0.000 2.102 60 F HA 0.721 5.248 4.527 0.000 0.000 0.245 60 F C 0.625 176.454 175.800 0.049 0.000 1.049 60 F CA 1.398 59.436 58.000 0.063 0.000 1.227 60 F CB 0.227 39.259 39.000 0.054 0.000 1.527 60 F HN 0.421 nan 8.300 nan 0.000 0.624 61 M N -0.651 118.859 119.600 -0.150 0.000 2.895 61 M HA 0.467 4.947 4.480 0.000 0.000 0.271 61 M C -1.893 174.384 176.300 -0.037 0.000 1.174 61 M CA -0.982 54.207 55.300 -0.184 0.000 0.816 61 M CB 1.768 34.098 32.600 -0.450 0.000 1.647 61 M HN -0.084 nan 8.290 nan 0.000 0.506 62 C N 1.395 120.735 119.300 0.067 0.000 2.281 62 C HA 0.774 5.234 4.460 0.000 0.000 0.325 62 C C -0.429 174.733 174.990 0.287 0.000 1.282 62 C CA -0.317 58.785 59.018 0.141 0.000 1.640 62 C CB 0.844 28.608 27.740 0.041 0.000 2.288 62 C HN 0.839 nan 8.230 nan 0.000 0.507 63 Q N 1.784 121.684 119.800 0.166 0.000 2.309 63 Q HA 0.698 5.038 4.340 0.000 0.000 0.264 63 Q C -0.096 175.751 176.000 -0.255 0.000 1.008 63 Q CA -0.112 55.672 55.803 -0.031 0.000 0.853 63 Q CB 1.918 30.551 28.738 -0.175 0.000 1.314 63 Q HN 0.979 nan 8.270 nan 0.000 0.448 64 G N -0.207 108.148 108.800 -0.741 0.000 2.782 64 G HA2 0.579 4.539 3.960 0.000 0.000 0.304 64 G HA3 0.579 4.539 3.960 0.000 0.000 0.304 64 G C 0.040 174.415 174.900 -0.876 0.000 1.315 64 G CA -0.203 44.343 45.100 -0.923 0.000 0.791 64 G HN 1.109 nan 8.290 nan 0.000 0.519 65 G N -0.735 107.779 108.800 -0.476 0.000 2.159 65 G HA2 -0.170 3.790 3.960 0.000 0.000 0.227 65 G HA3 -0.170 3.790 3.960 0.000 0.000 0.227 65 G C 0.033 175.087 174.900 0.257 0.000 0.986 65 G CA 0.647 45.812 45.100 0.108 0.000 0.651 65 G HN 0.956 nan 8.290 nan 0.000 0.523 66 D N 0.818 121.232 120.400 0.025 0.000 2.524 66 D HA 0.459 5.099 4.640 0.000 0.000 0.222 66 D C 1.370 177.551 176.300 -0.197 0.000 1.142 66 D CA -1.047 52.850 54.000 -0.170 0.000 0.973 66 D CB -0.741 39.865 40.800 -0.325 0.000 1.025 66 D HN 0.353 nan 8.370 nan 0.000 0.519 67 F N 0.808 120.694 119.950 -0.108 0.000 2.765 67 F HA 0.171 4.698 4.527 0.000 0.000 0.302 67 F C 1.673 177.249 175.800 -0.374 0.000 1.111 67 F CA 0.267 58.182 58.000 -0.142 0.000 1.359 67 F CB -0.326 38.706 39.000 0.054 0.000 1.097 67 F HN 0.152 nan 8.300 nan 0.000 0.577 68 T N -2.746 111.395 114.554 -0.688 0.000 3.042 68 T HA 0.235 4.585 4.350 0.000 0.000 0.245 68 T C 1.691 176.095 174.700 -0.492 0.000 1.029 68 T CA -0.024 61.773 62.100 -0.504 0.000 1.120 68 T CB -0.009 68.570 68.868 -0.482 0.000 0.917 68 T HN 0.218 nan 8.240 nan 0.000 0.467 69 R N 0.082 120.266 120.500 -0.525 0.000 2.476 69 R HA 0.212 4.552 4.340 0.000 0.000 0.276 69 R C -0.009 176.129 176.300 -0.270 0.000 0.941 69 R CA 0.052 55.957 56.100 -0.325 0.000 1.088 69 R CB -0.060 30.108 30.300 -0.220 0.000 1.216 69 R HN 0.529 nan 8.270 nan 0.000 0.533 70 H N 1.004 119.995 119.070 -0.133 0.000 2.921 70 H HA -0.147 4.409 4.556 0.000 0.000 0.281 70 H C 0.124 175.337 175.328 -0.191 0.000 1.165 70 H CA 1.419 57.394 56.048 -0.121 0.000 1.151 70 H CB -1.706 28.030 29.762 -0.044 0.000 1.311 70 H HN 0.468 nan 8.280 nan 0.000 0.361 71 N N -1.897 116.630 118.700 -0.289 0.000 2.110 71 N HA 0.233 4.973 4.740 0.000 0.000 0.230 71 N C 1.326 176.546 175.510 -0.484 0.000 1.353 71 N CA 0.906 53.777 53.050 -0.299 0.000 0.807 71 N CB 0.543 38.976 38.487 -0.091 0.000 1.244 71 N HN 0.370 nan 8.380 nan 0.000 0.504 72 G N 0.117 108.460 108.800 -0.763 0.000 2.259 72 G HA2 -0.337 3.624 3.960 0.000 0.000 0.217 72 G HA3 -0.337 3.624 3.960 0.000 0.000 0.217 72 G C 0.990 175.793 174.900 -0.162 0.000 1.001 72 G CA 0.709 45.587 45.100 -0.371 0.000 0.627 72 G HN 0.716 nan 8.290 nan 0.000 0.501 73 T N -0.774 113.677 114.554 -0.173 0.000 3.065 73 T HA 0.531 4.881 4.350 0.000 0.000 0.252 73 T C 1.503 176.118 174.700 -0.141 0.000 1.099 73 T CA 1.456 63.487 62.100 -0.115 0.000 1.063 73 T CB 0.690 69.502 68.868 -0.093 0.000 0.948 73 T HN 1.324 nan 8.240 nan 0.000 0.506 74 G N -0.088 108.587 108.800 -0.210 0.000 2.857 74 G HA2 0.640 4.600 3.960 0.000 0.000 0.217 74 G HA3 0.640 4.600 3.960 0.000 0.000 0.217 74 G C 0.192 174.930 174.900 -0.270 0.000 1.357 74 G CA -0.458 44.491 45.100 -0.251 0.000 1.033 74 G HN 1.090 nan 8.290 nan 0.000 0.571 75 G N -1.339 107.208 108.800 -0.423 0.000 2.619 75 G HA2 0.443 4.403 3.960 0.000 0.000 0.686 75 G HA3 0.443 4.403 3.960 0.000 0.000 0.686 75 G C -0.675 173.989 174.900 -0.394 0.000 1.256 75 G CA 0.031 44.788 45.100 -0.573 0.000 0.826 75 G HN 1.339 nan 8.290 nan 0.000 0.619 76 K N -1.246 118.930 120.400 -0.373 0.000 2.532 76 K HA 0.818 5.138 4.320 0.000 0.000 0.265 76 K C 0.220 176.900 176.600 0.134 0.000 0.948 76 K CA -0.235 55.984 56.287 -0.113 0.000 0.842 76 K CB 1.852 34.214 32.500 -0.230 0.000 1.392 76 K HN 1.530 nan 8.250 nan 0.000 0.436 77 S N 1.160 116.968 115.700 0.181 0.000 2.681 77 S HA 0.249 4.719 4.470 0.000 0.000 0.270 77 S C 1.298 175.953 174.600 0.091 0.000 1.209 77 S CA -0.720 57.615 58.200 0.225 0.000 0.988 77 S CB 0.184 63.638 63.200 0.424 0.000 1.006 77 S HN 0.829 nan 8.310 nan 0.000 0.558 78 I N -1.994 118.466 120.570 -0.183 0.000 3.444 78 I HA 0.158 4.328 4.170 0.000 0.000 0.287 78 I C 0.450 176.345 176.117 -0.369 0.000 1.302 78 I CA 0.396 61.531 61.300 -0.275 0.000 1.368 78 I CB -0.553 37.131 38.000 -0.527 0.000 1.048 78 I HN 0.564 nan 8.210 nan 0.000 0.487 79 Y N 2.013 122.310 120.300 -0.005 0.000 2.466 79 Y HA 0.435 4.985 4.550 0.000 0.000 0.272 79 Y C 2.030 177.942 175.900 0.020 0.000 1.169 79 Y CA 0.059 58.140 58.100 -0.032 0.000 1.285 79 Y CB 0.101 38.495 38.460 -0.109 0.000 1.078 79 Y HN 0.372 nan 8.280 nan 0.000 0.523 80 G N 0.536 109.409 108.800 0.121 0.000 2.176 80 G HA2 -0.243 3.717 3.960 0.000 0.000 0.253 80 G HA3 -0.243 3.717 3.960 0.000 0.000 0.253 80 G C -0.025 174.925 174.900 0.084 0.000 0.979 80 G CA 0.284 45.433 45.100 0.082 0.000 0.641 80 G HN 0.494 nan 8.290 nan 0.000 0.530 81 E N -1.250 119.032 120.200 0.137 0.000 2.392 81 E HA 0.554 4.904 4.350 0.000 0.000 0.281 81 E C -0.759 175.968 176.600 0.212 0.000 1.088 81 E CA -1.387 55.091 56.400 0.129 0.000 0.850 81 E CB 0.666 30.429 29.700 0.105 0.000 1.267 81 E HN -0.056 nan 8.360 nan 0.000 0.438 82 K N 1.010 121.505 120.400 0.159 0.000 2.397 82 K HA 0.239 4.559 4.320 0.000 0.000 0.265 82 K C -0.112 176.647 176.600 0.264 0.000 0.982 82 K CA 0.287 56.684 56.287 0.182 0.000 0.931 82 K CB -0.214 32.324 32.500 0.063 0.000 0.943 82 K HN 0.515 nan 8.250 nan 0.000 0.501 83 F N -1.386 118.600 119.950 0.061 0.000 2.603 83 F HA 0.389 4.916 4.527 0.000 0.000 0.317 83 F C 0.368 176.161 175.800 -0.011 0.000 1.066 83 F CA -1.379 56.627 58.000 0.010 0.000 0.941 83 F CB 0.653 39.642 39.000 -0.018 0.000 1.291 83 F HN 0.463 nan 8.300 nan 0.000 0.472 84 E N 0.462 120.727 120.200 0.109 0.000 2.409 84 E HA 0.046 4.396 4.350 0.000 0.000 0.257 84 E C -1.056 175.490 176.600 -0.090 0.000 1.150 84 E CA -0.337 56.055 56.400 -0.013 0.000 0.942 84 E CB 0.356 30.062 29.700 0.010 0.000 0.979 84 E HN 0.605 nan 8.360 nan 0.000 0.447 85 D N 1.826 122.151 120.400 -0.125 0.000 2.363 85 D HA -0.028 4.613 4.640 0.000 0.000 0.263 85 D C 0.755 176.896 176.300 -0.265 0.000 1.258 85 D CA 0.263 54.120 54.000 -0.238 0.000 0.907 85 D CB 0.944 41.586 40.800 -0.263 0.000 1.107 85 D HN 0.620 nan 8.370 nan 0.000 0.495 86 E N 2.672 122.749 120.200 -0.205 0.000 2.047 86 E HA -0.192 4.158 4.350 0.000 0.000 0.191 86 E C 0.086 176.561 176.600 -0.208 0.000 0.987 86 E CA 0.917 57.237 56.400 -0.133 0.000 0.799 86 E CB 0.338 30.015 29.700 -0.037 0.000 0.752 86 E HN 0.632 nan 8.360 nan 0.000 0.449 87 N N -2.811 115.684 118.700 -0.340 0.000 3.116 87 N HA 0.128 4.868 4.740 0.000 0.000 0.244 87 N C -1.394 173.784 175.510 -0.553 0.000 1.485 87 N CA -0.690 52.151 53.050 -0.350 0.000 0.884 87 N CB 0.118 38.535 38.487 -0.116 0.000 1.415 87 N HN -0.082 nan 8.380 nan 0.000 0.524 88 F N -0.009 119.963 119.950 0.036 0.000 2.879 88 F HA 0.536 5.063 4.527 0.000 0.000 0.354 88 F C 1.006 176.818 175.800 0.020 0.000 1.291 88 F CA -0.737 57.287 58.000 0.040 0.000 1.238 88 F CB -0.228 38.804 39.000 0.052 0.000 1.005 88 F HN 0.446 nan 8.300 nan 0.000 0.508 89 I N -0.237 120.396 120.570 0.105 0.000 2.252 89 I HA -0.184 3.986 4.170 0.000 0.000 0.245 89 I C 0.833 176.963 176.117 0.021 0.000 1.102 89 I CA 1.119 62.450 61.300 0.051 0.000 1.385 89 I CB -0.070 37.934 38.000 0.007 0.000 1.064 89 I HN -0.006 nan 8.210 nan 0.000 0.414 90 L N 1.080 122.303 121.223 0.000 0.000 2.350 90 L HA 0.279 4.620 4.340 0.000 0.000 0.275 90 L C -0.055 176.784 176.870 -0.052 0.000 1.099 90 L CA -0.273 54.529 54.840 -0.063 0.000 0.808 90 L CB 0.799 42.783 42.059 -0.124 0.000 1.149 90 L HN 0.005 nan 8.230 nan 0.000 0.442 91 K N 0.280 120.640 120.400 -0.066 0.000 2.185 91 K HA 0.409 4.730 4.320 0.000 0.000 0.240 91 K C -0.948 175.595 176.600 -0.094 0.000 0.983 91 K CA -0.915 55.356 56.287 -0.027 0.000 0.873 91 K CB 1.125 33.643 32.500 0.031 0.000 1.118 91 K HN 0.424 nan 8.250 nan 0.000 0.441 92 H N 0.723 119.799 119.070 0.011 0.000 3.008 92 H HA 0.040 4.596 4.556 0.000 0.000 0.268 92 H C 0.459 175.773 175.328 -0.023 0.000 1.323 92 H CA -0.051 55.987 56.048 -0.017 0.000 1.401 92 H CB 0.067 29.805 29.762 -0.040 0.000 1.556 92 H HN 0.616 nan 8.280 nan 0.000 0.502 93 T N -0.441 114.151 114.554 0.064 0.000 3.069 93 T HA 0.434 4.784 4.350 0.000 0.000 0.252 93 T C 1.038 175.764 174.700 0.043 0.000 1.053 93 T CA 0.104 62.231 62.100 0.045 0.000 0.964 93 T CB 0.547 69.425 68.868 0.017 0.000 1.005 93 T HN 0.655 nan 8.240 nan 0.000 0.532 94 G N 1.290 110.117 108.800 0.046 0.000 2.343 94 G HA2 0.411 4.371 3.960 0.000 0.000 0.289 94 G HA3 0.411 4.371 3.960 0.000 0.000 0.289 94 G C -3.326 171.597 174.900 0.039 0.000 1.295 94 G CA -1.145 43.980 45.100 0.043 0.000 0.869 94 G HN -0.018 nan 8.290 nan 0.000 0.522 95 P HA 0.353 nan 4.420 nan 0.000 0.264 95 P C 1.055 178.369 177.300 0.024 0.000 1.183 95 P CA 2.111 65.231 63.100 0.034 0.000 0.763 95 P CB 0.880 32.599 31.700 0.031 0.000 0.807 96 G N 2.660 111.475 108.800 0.024 0.000 2.232 96 G HA2 -0.196 3.764 3.960 0.000 0.000 0.226 96 G HA3 -0.196 3.764 3.960 0.000 0.000 0.226 96 G C 0.241 175.139 174.900 -0.003 0.000 0.996 96 G CA -0.527 44.583 45.100 0.018 0.000 0.626 96 G HN 0.462 nan 8.290 nan 0.000 0.509 97 I N 1.372 121.930 120.570 -0.022 0.000 2.752 97 I HA 0.305 4.475 4.170 0.000 0.000 0.287 97 I C 0.466 176.455 176.117 -0.214 0.000 1.188 97 I CA -0.070 61.173 61.300 -0.095 0.000 1.427 97 I CB 1.017 38.975 38.000 -0.071 0.000 1.365 97 I HN 0.229 nan 8.210 nan 0.000 0.585 98 L N 6.687 127.663 121.223 -0.412 0.000 2.313 98 L HA 0.538 4.878 4.340 0.000 0.000 0.283 98 L C -0.308 176.010 176.870 -0.920 0.000 1.013 98 L CA 0.318 54.724 54.840 -0.724 0.000 0.816 98 L CB 1.547 42.978 42.059 -1.047 0.000 1.236 98 L HN 0.631 nan 8.230 nan 0.000 0.419 99 S N 4.926 120.138 115.700 -0.812 0.000 2.588 99 S HA 0.710 5.180 4.470 0.000 0.000 0.275 99 S C -0.799 173.722 174.600 -0.131 0.000 1.130 99 S CA -0.846 57.055 58.200 -0.497 0.000 0.855 99 S CB 1.121 63.909 63.200 -0.686 0.000 1.116 99 S HN 0.583 nan 8.310 nan 0.000 0.472 100 M N 3.119 122.923 119.600 0.339 0.000 2.217 100 M HA 0.378 4.858 4.480 0.000 0.000 0.354 100 M C 0.551 177.216 176.300 0.608 0.000 1.225 100 M CA -0.212 55.347 55.300 0.432 0.000 1.137 100 M CB 0.313 33.082 32.600 0.283 0.000 1.576 100 M HN 0.791 nan 8.290 nan 0.000 0.461 101 A N 4.406 127.557 122.820 0.552 0.000 2.322 101 A HA 0.625 4.946 4.320 0.000 0.000 0.269 101 A C 0.138 177.945 177.584 0.372 0.000 1.094 101 A CA -0.406 51.931 52.037 0.500 0.000 0.807 101 A CB 0.282 19.478 19.000 0.326 0.000 1.047 101 A HN 0.959 nan 8.150 nan 0.000 0.487 102 N N -1.454 117.457 118.700 0.352 0.000 3.243 102 N HA 0.593 5.333 4.740 0.000 0.000 0.280 102 N C -0.777 174.824 175.510 0.151 0.000 1.545 102 N CA -0.069 53.099 53.050 0.195 0.000 0.854 102 N CB 1.174 39.742 38.487 0.135 0.000 1.612 102 N HN 0.703 nan 8.380 nan 0.000 0.577 103 A N -0.905 121.965 122.820 0.084 0.000 2.911 103 A HA 0.782 5.103 4.320 0.000 0.000 0.304 103 A C 0.659 178.271 177.584 0.045 0.000 1.144 103 A CA 0.175 52.250 52.037 0.064 0.000 0.988 103 A CB -1.382 17.641 19.000 0.039 0.000 1.141 103 A HN 1.654 nan 8.150 nan 0.000 0.552 104 G N -0.185 108.640 108.800 0.042 0.000 2.479 104 G HA2 0.128 4.088 3.960 0.000 0.000 0.686 104 G HA3 0.128 4.088 3.960 0.000 0.000 0.686 104 G C -3.490 171.417 174.900 0.011 0.000 1.295 104 G CA -0.920 44.191 45.100 0.019 0.000 0.922 104 G HN 0.119 nan 8.290 nan 0.000 0.582 105 P HA 0.221 nan 4.420 nan 0.000 0.266 105 P C 0.259 177.572 177.300 0.021 0.000 1.195 105 P CA 0.373 63.496 63.100 0.038 0.000 0.768 105 P CB 0.229 31.958 31.700 0.048 0.000 0.838 106 N N -0.157 118.550 118.700 0.012 0.000 2.735 106 N HA -0.136 4.605 4.740 0.000 0.000 0.248 106 N C -0.113 175.372 175.510 -0.043 0.000 1.083 106 N CA 1.562 54.597 53.050 -0.026 0.000 0.703 106 N CB -2.004 36.484 38.487 0.001 0.000 1.005 106 N HN 0.583 nan 8.380 nan 0.000 0.550 107 T N -3.854 110.665 114.554 -0.059 0.000 3.331 107 T HA 0.159 4.509 4.350 0.000 0.000 0.282 107 T C 0.213 174.848 174.700 -0.109 0.000 1.010 107 T CA -0.641 61.426 62.100 -0.054 0.000 0.928 107 T CB 0.296 69.159 68.868 -0.009 0.000 1.154 107 T HN 0.033 nan 8.240 nan 0.000 0.516 108 N N 1.507 120.028 118.700 -0.298 0.000 2.454 108 N HA 0.327 5.067 4.740 0.000 0.000 0.260 108 N C 0.804 176.172 175.510 -0.238 0.000 1.218 108 N CA 0.556 53.327 53.050 -0.465 0.000 0.904 108 N CB 1.576 39.325 38.487 -1.231 0.000 1.065 108 N HN 0.600 nan 8.380 nan 0.000 0.462 109 G N 0.487 109.297 108.800 0.015 0.000 2.665 109 G HA2 0.046 4.006 3.960 0.000 0.000 0.204 109 G HA3 0.046 4.006 3.960 0.000 0.000 0.204 109 G C 0.593 175.679 174.900 0.310 0.000 1.883 109 G CA 0.043 45.252 45.100 0.183 0.000 0.734 109 G HN 0.532 nan 8.290 nan 0.000 0.811 110 S N -0.634 115.234 115.700 0.280 0.000 2.632 110 S HA 0.284 4.754 4.470 0.000 0.000 0.237 110 S C 0.572 175.525 174.600 0.587 0.000 1.037 110 S CA -0.197 58.292 58.200 0.482 0.000 1.009 110 S CB 0.232 63.761 63.200 0.550 0.000 0.974 110 S HN 0.399 nan 8.310 nan 0.000 0.544 111 Q N 1.360 121.365 119.800 0.342 0.000 2.364 111 Q HA 0.502 4.842 4.340 0.000 0.000 0.267 111 Q C -0.751 175.452 176.000 0.339 0.000 0.999 111 Q CA 0.024 55.968 55.803 0.234 0.000 0.886 111 Q CB 0.491 29.309 28.738 0.134 0.000 1.243 111 Q HN 0.652 nan 8.270 nan 0.000 0.415 112 F N -0.149 119.975 119.950 0.290 0.000 2.685 112 F HA 0.783 5.311 4.527 0.000 0.000 0.315 112 F C -1.393 174.580 175.800 0.288 0.000 1.126 112 F CA -1.808 56.368 58.000 0.293 0.000 0.950 112 F CB 1.091 40.303 39.000 0.353 0.000 1.360 112 F HN 0.423 nan 8.300 nan 0.000 0.469 113 F N -0.384 119.723 119.950 0.261 0.000 2.631 113 F HA 0.815 5.343 4.527 0.000 0.000 0.308 113 F C -1.903 174.000 175.800 0.172 0.000 1.097 113 F CA -1.800 56.275 58.000 0.125 0.000 0.952 113 F CB 1.509 40.456 39.000 -0.089 0.000 1.307 113 F HN 0.478 nan 8.300 nan 0.000 0.450 114 I N 2.945 123.707 120.570 0.320 0.000 2.328 114 I HA 0.297 4.467 4.170 0.000 0.000 0.287 114 I C -0.544 175.666 176.117 0.155 0.000 1.012 114 I CA -0.653 60.760 61.300 0.188 0.000 1.195 114 I CB 1.057 39.230 38.000 0.288 0.000 1.350 114 I HN 0.690 nan 8.210 nan 0.000 0.464 115 C N 3.983 123.343 119.300 0.101 0.000 2.634 115 C HA 0.110 4.570 4.460 0.000 0.000 0.418 115 C C 1.801 176.822 174.990 0.051 0.000 1.373 115 C CA -0.190 58.874 59.018 0.076 0.000 1.756 115 C CB -0.239 27.548 27.740 0.078 0.000 2.589 115 C HN 0.844 nan 8.230 nan 0.000 0.602 116 T N -0.803 113.777 114.554 0.043 0.000 3.176 116 T HA 0.552 4.902 4.350 0.000 0.000 0.263 116 T C 0.048 174.792 174.700 0.073 0.000 1.021 116 T CA 0.340 62.474 62.100 0.056 0.000 0.905 116 T CB 0.016 68.919 68.868 0.058 0.000 1.057 116 T HN 1.090 nan 8.240 nan 0.000 0.558 117 A N 0.808 123.676 122.820 0.080 0.000 2.540 117 A HA 0.629 4.949 4.320 0.000 0.000 0.291 117 A C -1.449 176.180 177.584 0.076 0.000 1.083 117 A CA -1.239 50.858 52.037 0.099 0.000 0.650 117 A CB 0.784 19.879 19.000 0.158 0.000 1.292 117 A HN 0.210 nan 8.150 nan 0.000 0.435 118 K N 1.327 121.777 120.400 0.084 0.000 2.383 118 K HA 0.384 4.704 4.320 0.000 0.000 0.286 118 K C -0.118 176.466 176.600 -0.027 0.000 1.051 118 K CA 0.880 57.201 56.287 0.055 0.000 0.974 118 K CB 0.322 32.877 32.500 0.091 0.000 0.968 118 K HN 0.692 nan 8.250 nan 0.000 0.475 119 T N 0.006 114.422 114.554 -0.230 0.000 3.585 119 T HA 0.207 4.557 4.350 0.000 0.000 0.252 119 T C 0.314 174.589 174.700 -0.709 0.000 1.382 119 T CA -0.743 60.819 62.100 -0.897 0.000 1.584 119 T CB 0.258 68.660 68.868 -0.776 0.000 0.892 119 T HN 0.393 nan 8.240 nan 0.000 0.671 120 E N 0.709 120.771 120.200 -0.230 0.000 2.209 120 E HA -0.082 4.268 4.350 0.000 0.000 0.196 120 E C 1.131 177.772 176.600 0.068 0.000 0.993 120 E CA 1.796 58.206 56.400 0.017 0.000 0.819 120 E CB -0.366 29.424 29.700 0.151 0.000 0.745 120 E HN 1.000 nan 8.360 nan 0.000 0.477 121 W N -0.136 121.187 121.300 0.038 0.000 2.595 121 W HA 0.083 4.744 4.660 0.000 0.000 0.257 121 W C 0.984 177.510 176.519 0.012 0.000 1.267 121 W CA 0.161 57.517 57.345 0.020 0.000 1.300 121 W CB -0.444 29.021 29.460 0.008 0.000 1.120 121 W HN -0.082 nan 8.180 nan 0.000 0.618 122 L N 1.200 122.221 121.223 -0.336 0.000 2.478 122 L HA 0.005 4.345 4.340 0.000 0.000 0.223 122 L C 0.285 177.144 176.870 -0.018 0.000 1.140 122 L CA 0.374 55.075 54.840 -0.233 0.000 0.842 122 L CB -0.917 40.679 42.059 -0.772 0.000 0.953 122 L HN -0.185 nan 8.230 nan 0.000 0.452 123 D N 1.239 121.695 120.400 0.093 0.000 2.450 123 D HA 0.212 4.852 4.640 0.000 0.000 0.247 123 D C 1.267 177.550 176.300 -0.029 0.000 1.162 123 D CA 1.252 55.369 54.000 0.195 0.000 0.879 123 D CB 0.982 41.880 40.800 0.163 0.000 1.163 123 D HN 0.274 nan 8.370 nan 0.000 0.472 124 G N 2.354 111.014 108.800 -0.234 0.000 2.159 124 G HA2 -0.364 3.596 3.960 0.000 0.000 0.256 124 G HA3 -0.364 3.596 3.960 0.000 0.000 0.256 124 G C 1.010 175.251 174.900 -1.100 0.000 0.977 124 G CA 0.546 45.101 45.100 -0.910 0.000 0.652 124 G HN 0.539 nan 8.290 nan 0.000 0.531 125 K N -1.084 119.005 120.400 -0.518 0.000 2.511 125 K HA 0.194 4.514 4.320 0.000 0.000 0.206 125 K C 0.304 176.713 176.600 -0.317 0.000 1.333 125 K CA -0.078 55.976 56.287 -0.388 0.000 0.957 125 K CB 0.638 33.000 32.500 -0.230 0.000 1.172 125 K HN 0.479 nan 8.250 nan 0.000 0.547 126 H N 0.391 119.668 119.070 0.345 0.000 2.538 126 H HA 0.263 4.819 4.556 0.000 0.000 0.353 126 H C -0.877 174.814 175.328 0.605 0.000 1.109 126 H CA -0.739 55.621 56.048 0.520 0.000 1.192 126 H CB 2.210 32.324 29.762 0.586 0.000 1.555 126 H HN -0.241 nan 8.280 nan 0.000 0.518 127 V N 4.118 124.331 119.914 0.498 0.000 2.389 127 V HA 0.017 4.137 4.120 0.000 0.000 0.264 127 V C 0.534 176.781 176.094 0.255 0.000 1.049 127 V CA -0.481 61.992 62.300 0.288 0.000 0.932 127 V CB 0.798 32.667 31.823 0.076 0.000 1.011 127 V HN 0.426 nan 8.190 nan 0.000 0.475 128 V N 7.335 127.305 119.914 0.093 0.000 2.508 128 V HA 0.158 4.278 4.120 0.000 0.000 0.281 128 V C 0.594 176.763 176.094 0.124 0.000 1.041 128 V CA 0.393 62.651 62.300 -0.069 0.000 1.016 128 V CB 0.380 32.047 31.823 -0.260 0.000 0.984 128 V HN 0.946 nan 8.190 nan 0.000 0.478 129 F N 2.070 121.991 119.950 -0.048 0.000 2.915 129 F HA 0.792 5.319 4.527 0.000 0.000 0.347 129 F C 0.488 176.212 175.800 -0.126 0.000 1.104 129 F CA 0.085 58.085 58.000 -0.001 0.000 1.126 129 F CB 0.149 39.112 39.000 -0.061 0.000 1.145 129 F HN 0.578 nan 8.300 nan 0.000 0.541 130 G N 1.076 109.467 108.800 -0.682 0.000 2.554 130 G HA2 0.553 4.513 3.960 0.000 0.000 0.306 130 G HA3 0.553 4.513 3.960 0.000 0.000 0.306 130 G C -2.078 172.503 174.900 -0.532 0.000 1.320 130 G CA -0.727 43.809 45.100 -0.939 0.000 0.800 130 G HN 0.402 nan 8.290 nan 0.000 0.481 131 K N -1.365 118.755 120.400 -0.466 0.000 2.551 131 K HA 0.690 5.010 4.320 0.000 0.000 0.269 131 K C -1.326 175.243 176.600 -0.051 0.000 0.949 131 K CA -0.917 55.290 56.287 -0.134 0.000 0.849 131 K CB 2.105 34.636 32.500 0.051 0.000 1.411 131 K HN 0.407 nan 8.250 nan 0.000 0.432 132 V N 3.109 123.022 119.914 -0.001 0.000 2.572 132 V HA 0.055 4.175 4.120 0.000 0.000 0.291 132 V C 0.839 176.859 176.094 -0.124 0.000 1.039 132 V CA 0.140 62.372 62.300 -0.114 0.000 1.055 132 V CB 0.953 32.708 31.823 -0.114 0.000 0.969 132 V HN 0.814 nan 8.190 nan 0.000 0.482 133 K N 2.468 122.762 120.400 -0.178 0.000 2.157 133 K HA 0.221 4.541 4.320 0.000 0.000 0.207 133 K C 0.374 176.900 176.600 -0.123 0.000 1.030 133 K CA 0.283 56.499 56.287 -0.117 0.000 0.965 133 K CB 0.301 32.737 32.500 -0.107 0.000 0.877 133 K HN 0.616 nan 8.250 nan 0.000 0.460 134 E N -0.705 119.397 120.200 -0.163 0.000 2.244 134 E HA 0.292 4.642 4.350 0.000 0.000 0.266 134 E C -0.114 176.390 176.600 -0.160 0.000 0.914 134 E CA -0.227 56.097 56.400 -0.127 0.000 0.794 134 E CB 1.842 31.483 29.700 -0.099 0.000 1.210 134 E HN 0.497 nan 8.360 nan 0.000 0.414 135 G N 1.444 110.177 108.800 -0.111 0.000 2.131 135 G HA2 -0.301 3.659 3.960 0.000 0.000 0.223 135 G HA3 -0.301 3.659 3.960 0.000 0.000 0.223 135 G C 0.766 175.612 174.900 -0.091 0.000 0.990 135 G CA 0.513 45.552 45.100 -0.102 0.000 0.671 135 G HN 0.469 nan 8.290 nan 0.000 0.521 136 M N 1.890 121.442 119.600 -0.080 0.000 2.202 136 M HA -0.042 4.438 4.480 0.000 0.000 0.262 136 M C 2.194 178.476 176.300 -0.030 0.000 1.063 136 M CA 2.784 58.052 55.300 -0.053 0.000 1.097 136 M CB -0.660 31.917 32.600 -0.039 0.000 1.382 136 M HN 0.633 nan 8.290 nan 0.000 0.413 137 N N -0.431 118.253 118.700 -0.027 0.000 2.381 137 N HA -0.140 4.600 4.740 0.000 0.000 0.182 137 N C 1.284 176.791 175.510 -0.005 0.000 1.025 137 N CA 1.434 54.476 53.050 -0.013 0.000 0.888 137 N CB -0.541 37.939 38.487 -0.011 0.000 0.965 137 N HN 0.340 nan 8.380 nan 0.000 0.438 138 I N 0.580 121.144 120.570 -0.011 0.000 2.252 138 I HA -0.134 4.036 4.170 0.000 0.000 0.245 138 I C 2.091 178.210 176.117 0.003 0.000 1.102 138 I CA 0.684 61.987 61.300 0.005 0.000 1.385 138 I CB -1.046 36.956 38.000 0.003 0.000 1.064 138 I HN 0.111 nan 8.210 nan 0.000 0.414 139 V N 1.103 121.007 119.914 -0.017 0.000 2.287 139 V HA -0.256 3.864 4.120 0.000 0.000 0.248 139 V C 2.454 178.546 176.094 -0.004 0.000 1.053 139 V CA 1.726 64.013 62.300 -0.021 0.000 1.027 139 V CB -0.750 31.069 31.823 -0.007 0.000 0.646 139 V HN 0.433 nan 8.190 nan 0.000 0.447 140 E N 0.166 120.367 120.200 0.001 0.000 2.150 140 E HA -0.160 4.190 4.350 0.000 0.000 0.193 140 E C 2.311 178.911 176.600 0.001 0.000 0.985 140 E CA 1.175 57.577 56.400 0.002 0.000 0.814 140 E CB -0.265 29.435 29.700 -0.001 0.000 0.752 140 E HN 0.620 nan 8.360 nan 0.000 0.466 141 A N 1.000 123.831 122.820 0.019 0.000 1.930 141 A HA -0.152 4.168 4.320 0.000 0.000 0.217 141 A C 2.117 179.767 177.584 0.109 0.000 1.175 141 A CA 1.112 53.173 52.037 0.040 0.000 0.627 141 A CB -0.372 18.682 19.000 0.089 0.000 0.815 141 A HN 0.125 nan 8.150 nan 0.000 0.443 142 M N -0.949 118.731 119.600 0.134 0.000 2.213 142 M HA -0.150 4.330 4.480 0.000 0.000 0.263 142 M C 2.055 178.470 176.300 0.191 0.000 1.062 142 M CA 1.719 57.150 55.300 0.218 0.000 1.105 142 M CB -0.281 32.310 32.600 -0.014 0.000 1.385 142 M HN 0.598 nan 8.290 nan 0.000 0.417 143 E N 0.369 120.606 120.200 0.062 0.000 2.204 143 E HA -0.196 4.154 4.350 0.000 0.000 0.195 143 E C 1.831 178.421 176.600 -0.016 0.000 0.990 143 E CA 0.849 57.269 56.400 0.032 0.000 0.821 143 E CB 0.200 29.911 29.700 0.018 0.000 0.750 143 E HN 0.305 nan 8.360 nan 0.000 0.477 144 R N -0.377 120.041 120.500 -0.136 0.000 2.237 144 R HA -0.090 4.250 4.340 0.000 0.000 0.219 144 R C 1.358 177.406 176.300 -0.420 0.000 1.080 144 R CA 0.630 56.541 56.100 -0.316 0.000 0.995 144 R CB -0.389 29.573 30.300 -0.562 0.000 0.875 144 R HN 0.271 nan 8.270 nan 0.000 0.462 145 F N -0.350 119.608 119.950 0.013 0.000 2.765 145 F HA 0.248 4.775 4.527 0.000 0.000 0.302 145 F C 1.792 177.608 175.800 0.028 0.000 1.111 145 F CA -0.062 57.950 58.000 0.021 0.000 1.359 145 F CB -0.171 38.842 39.000 0.022 0.000 1.097 145 F HN -0.050 nan 8.300 nan 0.000 0.577 146 G N -0.345 108.538 108.800 0.138 0.000 2.531 146 G HA2 0.533 4.493 3.960 0.000 0.000 0.281 146 G HA3 0.533 4.493 3.960 0.000 0.000 0.281 146 G C -0.625 174.318 174.900 0.072 0.000 1.382 146 G CA 0.033 45.197 45.100 0.107 0.000 1.045 146 G HN 0.203 nan 8.290 nan 0.000 0.533 147 S N -2.652 113.087 115.700 0.066 0.000 2.567 147 S HA 0.362 4.832 4.470 0.000 0.000 0.270 147 S C 0.716 175.347 174.600 0.051 0.000 1.152 147 S CA -0.673 57.557 58.200 0.050 0.000 0.835 147 S CB 1.720 64.950 63.200 0.050 0.000 1.115 147 S HN 0.560 nan 8.310 nan 0.000 0.459 148 R N 1.214 121.735 120.500 0.036 0.000 2.133 148 R HA -0.181 4.159 4.340 0.000 0.000 0.247 148 R C 1.404 177.723 176.300 0.031 0.000 1.151 148 R CA 2.193 58.309 56.100 0.027 0.000 0.971 148 R CB -0.615 29.691 30.300 0.009 0.000 0.866 148 R HN 0.860 nan 8.270 nan 0.000 0.447 149 N N -1.032 117.689 118.700 0.034 0.000 2.280 149 N HA 0.020 4.760 4.740 0.000 0.000 0.192 149 N C 0.980 176.522 175.510 0.052 0.000 1.109 149 N CA 0.986 54.058 53.050 0.037 0.000 0.855 149 N CB 0.865 39.370 38.487 0.030 0.000 0.974 149 N HN 0.287 nan 8.380 nan 0.000 0.482 150 G N 0.367 109.204 108.800 0.061 0.000 2.241 150 G HA2 -0.349 3.611 3.960 0.000 0.000 0.244 150 G HA3 -0.349 3.611 3.960 0.000 0.000 0.244 150 G C -0.031 174.908 174.900 0.064 0.000 0.998 150 G CA 0.276 45.413 45.100 0.061 0.000 0.621 150 G HN 0.692 nan 8.290 nan 0.000 0.519 151 K N 2.145 122.585 120.400 0.068 0.000 2.451 151 K HA 0.403 4.723 4.320 0.000 0.000 0.280 151 K C 1.028 177.681 176.600 0.088 0.000 1.020 151 K CA 0.657 56.990 56.287 0.076 0.000 1.008 151 K CB 0.153 32.693 32.500 0.066 0.000 0.917 151 K HN 0.415 nan 8.250 nan 0.000 0.478 152 T N 0.386 115.001 114.554 0.101 0.000 2.918 152 T HA 0.167 4.517 4.350 0.000 0.000 0.283 152 T C 0.978 175.751 174.700 0.123 0.000 1.001 152 T CA -0.408 61.767 62.100 0.126 0.000 1.041 152 T CB 1.558 70.504 68.868 0.130 0.000 1.028 152 T HN 0.585 nan 8.240 nan 0.000 0.511 153 S N -0.172 115.631 115.700 0.172 0.000 2.524 153 S HA 0.319 4.789 4.470 0.000 0.000 0.215 153 S C 0.382 175.062 174.600 0.134 0.000 0.986 153 S CA -0.457 57.835 58.200 0.154 0.000 0.911 153 S CB -0.239 63.063 63.200 0.170 0.000 0.805 153 S HN 0.733 nan 8.310 nan 0.000 0.501 154 K N 0.670 121.127 120.400 0.095 0.000 2.522 154 K HA 0.384 4.704 4.320 0.000 0.000 0.275 154 K C -1.570 174.990 176.600 -0.065 0.000 1.006 154 K CA -0.870 55.403 56.287 -0.023 0.000 0.890 154 K CB 1.572 33.987 32.500 -0.142 0.000 1.475 154 K HN -0.025 nan 8.250 nan 0.000 0.441 155 K N 1.770 122.126 120.400 -0.074 0.000 2.338 155 K HA 0.247 4.567 4.320 0.000 0.000 0.290 155 K C -0.345 176.204 176.600 -0.085 0.000 1.069 155 K CA -0.290 55.969 56.287 -0.046 0.000 0.941 155 K CB 0.142 32.625 32.500 -0.029 0.000 1.023 155 K HN 0.225 nan 8.250 nan 0.000 0.477 156 I N 4.138 124.695 120.570 -0.021 0.000 2.306 156 I HA 0.111 4.281 4.170 0.000 0.000 0.288 156 I C 0.490 176.691 176.117 0.139 0.000 1.036 156 I CA -0.393 60.911 61.300 0.006 0.000 1.221 156 I CB 0.294 38.315 38.000 0.035 0.000 1.385 156 I HN 0.634 nan 8.210 nan 0.000 0.472 157 T N 3.776 118.389 114.554 0.100 0.000 2.924 157 T HA 0.688 5.039 4.350 0.000 0.000 0.291 157 T C 0.060 174.837 174.700 0.129 0.000 1.045 157 T CA -0.752 61.413 62.100 0.109 0.000 1.015 157 T CB 2.106 70.997 68.868 0.039 0.000 1.103 157 T HN 0.260 nan 8.240 nan 0.000 0.496 158 I N 2.495 123.105 120.570 0.067 0.000 2.260 158 I HA 0.277 4.447 4.170 0.000 0.000 0.297 158 I C 1.610 177.733 176.117 0.011 0.000 1.143 158 I CA -0.662 60.635 61.300 -0.006 0.000 1.271 158 I CB 0.387 38.221 38.000 -0.278 0.000 1.461 158 I HN 0.966 nan 8.210 nan 0.000 0.530 159 A N 4.116 126.971 122.820 0.059 0.000 2.015 159 A HA -0.078 4.243 4.320 0.000 0.000 0.219 159 A C 0.711 178.333 177.584 0.063 0.000 1.163 159 A CA 1.273 53.342 52.037 0.053 0.000 0.646 159 A CB -0.105 18.930 19.000 0.060 0.000 0.806 159 A HN 0.659 nan 8.150 nan 0.000 0.448 160 D N -2.935 117.524 120.400 0.097 0.000 2.623 160 D HA 0.503 5.144 4.640 0.000 0.000 0.241 160 D C -1.328 175.018 176.300 0.077 0.000 1.241 160 D CA 0.156 54.219 54.000 0.105 0.000 0.788 160 D CB 1.761 42.684 40.800 0.205 0.000 1.413 160 D HN 0.467 nan 8.370 nan 0.000 0.429 161 C N 0.441 119.682 119.300 -0.098 0.000 3.285 161 C HA 1.109 5.569 4.460 0.000 0.000 0.325 161 C C 0.066 174.621 174.990 -0.726 0.000 1.304 161 C CA -0.073 58.693 59.018 -0.421 0.000 1.319 161 C CB 1.146 28.845 27.740 -0.068 0.000 1.640 161 C HN 0.812 nan 8.230 nan 0.000 0.477 162 G N 0.354 108.428 108.800 -1.211 0.000 2.427 162 G HA2 0.550 4.510 3.960 0.000 0.000 0.306 162 G HA3 0.550 4.510 3.960 0.000 0.000 0.306 162 G C -2.366 172.337 174.900 -0.327 0.000 1.280 162 G CA -0.460 44.288 45.100 -0.586 0.000 0.837 162 G HN 1.084 nan 8.290 nan 0.000 0.482 163 Q N -0.243 119.562 119.800 0.008 0.000 2.256 163 Q HA 0.663 5.003 4.340 0.000 0.000 0.257 163 Q C -0.866 175.282 176.000 0.246 0.000 0.936 163 Q CA -0.642 55.231 55.803 0.115 0.000 0.903 163 Q CB 1.440 30.210 28.738 0.053 0.000 1.263 163 Q HN 0.432 nan 8.270 nan 0.000 0.440 164 L N 4.419 125.786 121.223 0.240 0.000 2.264 164 L HA 0.324 4.664 4.340 0.000 0.000 0.289 164 L C -0.092 176.832 176.870 0.091 0.000 1.044 164 L CA -0.358 54.584 54.840 0.170 0.000 0.807 164 L CB 1.092 43.230 42.059 0.131 0.000 1.192 164 L HN 0.906 nan 8.230 nan 0.000 0.425 165 E N 0.000 120.238 120.200 0.064 0.000 2.725 165 E HA 0.000 4.350 4.350 0.000 0.000 0.291 165 E CA 0.000 56.425 56.400 0.041 0.000 0.976 165 E CB 0.000 29.715 29.700 0.026 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440