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 3mti_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXIKRPIHXS HDFLAEVLDD ESIVVDATXG NGNDTAFLAG LSKKVYAFDV DATA SEQUENCE QEQALGKTSQ RLSDLGIENT ELILDGHENL DHYVREPIRA AIFNLGXXXX DATA SEQUENCE XXXXXXXKPH TTLEAIEKIL DRLEVGGRLA IXIYXXXXXX DXEKDAVLEY DATA SEQUENCE VIGLDQRVFT AXLYQPLNQI NTPPFLVXLE KLQ 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.599 177.584 0.026 0.000 1.274 0 A CA 0.000 52.053 52.037 0.026 0.000 0.836 0 A CB 0.000 19.014 19.000 0.023 0.000 0.831 3 K N 6.852 127.325 120.400 0.121 0.000 2.349 3 K HA 0.393 4.767 4.320 0.091 0.000 0.288 3 K C -0.242 176.468 176.600 0.183 0.000 1.058 3 K CA -0.491 55.872 56.287 0.125 0.000 0.953 3 K CB 0.753 33.303 32.500 0.083 0.000 0.997 3 K HN 0.437 nan 8.250 nan 0.000 0.477 4 R N 3.341 123.890 120.500 0.082 0.000 2.734 4 R HA -0.041 4.354 4.340 0.091 0.000 0.266 4 R C -1.647 174.715 176.300 0.102 0.000 1.044 4 R CA -1.277 54.850 56.100 0.046 0.000 1.128 4 R CB -0.112 30.180 30.300 -0.012 0.000 1.010 4 R HN 0.430 nan 8.270 nan 0.000 0.461 5 P HA -0.254 nan 4.420 nan 0.000 0.218 5 P C 1.260 178.555 177.300 -0.008 0.000 1.154 5 P CA 1.357 64.519 63.100 0.104 0.000 0.872 5 P CB -0.001 31.678 31.700 -0.034 0.000 0.790 6 I N -2.244 118.264 120.570 -0.103 0.000 2.226 6 I HA -0.216 4.009 4.170 0.091 0.000 0.245 6 I C 1.704 177.617 176.117 -0.340 0.000 1.100 6 I CA 1.180 62.337 61.300 -0.239 0.000 1.374 6 I CB -0.885 36.968 38.000 -0.244 0.000 1.057 6 I HN 0.034 nan 8.210 nan 0.000 0.413 10 H N 2.301 121.391 119.070 0.033 0.000 2.321 10 H HA 0.194 4.807 4.556 0.094 0.000 0.300 10 H C 1.449 176.888 175.328 0.184 0.000 1.087 10 H CA 2.047 58.079 56.048 -0.027 0.000 1.319 10 H CB -0.542 28.854 29.762 -0.610 0.000 1.379 10 H HN 0.503 nan 8.280 nan 0.000 0.501 11 D N -0.302 120.251 120.400 0.255 0.000 2.149 11 D HA -0.116 4.579 4.640 0.091 0.000 0.201 11 D C 2.040 178.480 176.300 0.234 0.000 0.972 11 D CA 0.402 54.538 54.000 0.227 0.000 0.835 11 D CB -0.591 40.291 40.800 0.138 0.000 0.966 11 D HN 0.192 nan 8.370 nan 0.000 0.476 12 F N 1.346 121.343 119.950 0.078 0.000 2.091 12 F HA -0.188 4.397 4.527 0.096 0.000 0.299 12 F C 1.914 177.772 175.800 0.097 0.000 1.103 12 F CA 1.364 59.402 58.000 0.062 0.000 1.228 12 F CB -0.336 38.690 39.000 0.043 0.000 0.984 12 F HN -0.078 nan 8.300 nan 0.000 0.477 13 L N -0.292 121.029 121.223 0.164 0.000 2.005 13 L HA -0.157 4.238 4.340 0.091 0.000 0.207 13 L C 2.840 179.733 176.870 0.038 0.000 1.072 13 L CA 1.175 56.051 54.840 0.059 0.000 0.744 13 L CB -1.446 40.743 42.059 0.217 0.000 0.895 13 L HN 0.205 nan 8.230 nan 0.000 0.433 14 A N 0.059 122.965 122.820 0.144 0.000 1.948 14 A HA -0.308 4.066 4.320 0.091 0.000 0.220 14 A C 2.217 179.812 177.584 0.017 0.000 1.177 14 A CA 2.127 54.213 52.037 0.081 0.000 0.636 14 A CB -0.677 18.430 19.000 0.177 0.000 0.815 14 A HN 0.523 nan 8.150 nan 0.000 0.449 15 E N -0.235 119.968 120.200 0.006 0.000 2.209 15 E HA -0.155 4.250 4.350 0.091 0.000 0.196 15 E C 1.418 177.985 176.600 -0.055 0.000 0.993 15 E CA 1.671 58.057 56.400 -0.024 0.000 0.819 15 E CB -0.109 29.570 29.700 -0.035 0.000 0.745 15 E HN 0.644 nan 8.360 nan 0.000 0.477 16 V N -1.506 118.357 119.914 -0.085 0.000 3.427 16 V HA 0.333 4.508 4.120 0.091 0.000 0.305 16 V C 0.441 176.505 176.094 -0.050 0.000 1.412 16 V CA -0.403 61.850 62.300 -0.077 0.000 1.086 16 V CB -0.113 31.643 31.823 -0.112 0.000 0.964 16 V HN -0.016 nan 8.190 nan 0.000 0.439 17 L N 2.466 123.662 121.223 -0.045 0.000 2.379 17 L HA 0.697 5.092 4.340 0.091 0.000 0.269 17 L C -0.163 176.682 176.870 -0.040 0.000 1.084 17 L CA -0.165 54.650 54.840 -0.041 0.000 0.802 17 L CB 1.577 43.603 42.059 -0.055 0.000 1.175 17 L HN 0.583 nan 8.230 nan 0.000 0.448 18 D N -1.678 118.700 120.400 -0.037 0.000 2.759 18 D HA 0.152 4.847 4.640 0.091 0.000 0.321 18 D C -0.244 176.034 176.300 -0.037 0.000 1.267 18 D CA -0.578 53.401 54.000 -0.036 0.000 0.933 18 D CB 0.477 41.262 40.800 -0.025 0.000 1.431 18 D HN 0.470 nan 8.370 nan 0.000 0.504 19 D N -1.140 119.239 120.400 -0.034 0.000 2.371 19 D HA -0.091 4.603 4.640 0.091 0.000 0.221 19 D C 0.714 177.000 176.300 -0.024 0.000 0.986 19 D CA 0.685 54.665 54.000 -0.034 0.000 0.899 19 D CB -0.017 40.763 40.800 -0.034 0.000 0.902 19 D HN 0.309 nan 8.370 nan 0.000 0.530 20 E N -0.093 120.098 120.200 -0.016 0.000 2.474 20 E HA 0.135 4.540 4.350 0.091 0.000 0.195 20 E C -0.021 176.582 176.600 0.005 0.000 1.039 20 E CA 0.028 56.425 56.400 -0.005 0.000 0.881 20 E CB 0.349 30.048 29.700 -0.001 0.000 0.970 20 E HN 0.140 nan 8.360 nan 0.000 0.486 21 S N 1.431 117.130 115.700 -0.001 0.000 2.545 21 S HA 0.247 4.771 4.470 0.091 0.000 0.275 21 S C 0.442 175.061 174.600 0.031 0.000 1.299 21 S CA -0.398 57.810 58.200 0.013 0.000 1.048 21 S CB 0.907 64.107 63.200 0.000 0.000 0.938 21 S HN 0.059 nan 8.310 nan 0.000 0.496 22 I N 3.652 124.262 120.570 0.067 0.000 2.331 22 I HA 0.357 4.581 4.170 0.091 0.000 0.292 22 I C -0.106 176.089 176.117 0.130 0.000 0.998 22 I CA -0.380 60.993 61.300 0.122 0.000 1.267 22 I CB 0.884 38.995 38.000 0.185 0.000 1.386 22 I HN 0.256 nan 8.210 nan 0.000 0.476 23 V N 6.998 127.001 119.914 0.148 0.000 2.680 23 V HA 0.475 4.650 4.120 0.091 0.000 0.309 23 V C -0.047 176.183 176.094 0.226 0.000 1.052 23 V CA -0.769 61.618 62.300 0.144 0.000 0.908 23 V CB 2.686 34.560 31.823 0.084 0.000 1.001 23 V HN 0.424 nan 8.190 nan 0.000 0.431 24 V N 2.822 122.864 119.914 0.213 0.000 2.384 24 V HA 0.425 4.599 4.120 0.091 0.000 0.287 24 V C -0.632 175.590 176.094 0.215 0.000 1.020 24 V CA -0.431 62.028 62.300 0.265 0.000 0.850 24 V CB 1.795 33.760 31.823 0.237 0.000 0.987 24 V HN 0.927 nan 8.190 nan 0.000 0.436 25 D N 3.971 124.511 120.400 0.235 0.000 2.473 25 D HA 0.504 5.199 4.640 0.091 0.000 0.226 25 D C 0.809 177.223 176.300 0.191 0.000 1.089 25 D CA -0.145 53.953 54.000 0.164 0.000 0.883 25 D CB 1.831 42.702 40.800 0.119 0.000 1.029 25 D HN 0.540 nan 8.370 nan 0.000 0.517 26 A N 3.155 125.997 122.820 0.037 0.000 2.067 26 A HA 0.095 4.470 4.320 0.091 0.000 0.219 26 A C 1.165 178.661 177.584 -0.146 0.000 1.158 26 A CA 1.417 53.380 52.037 -0.124 0.000 0.661 26 A CB -0.295 18.420 19.000 -0.475 0.000 0.801 26 A HN 0.594 nan 8.150 nan 0.000 0.452 30 N N 0.925 119.609 118.700 -0.025 0.000 2.515 30 N HA 0.312 5.106 4.740 0.091 0.000 0.185 30 N C 1.504 177.013 175.510 -0.002 0.000 1.109 30 N CA 1.574 54.615 53.050 -0.015 0.000 0.903 30 N CB 0.251 38.730 38.487 -0.014 0.000 0.969 30 N HN 2.077 nan 8.380 nan 0.000 0.450 31 G N -0.268 108.535 108.800 0.006 0.000 2.159 31 G HA2 -0.302 3.712 3.960 0.091 0.000 0.227 31 G HA3 -0.302 3.712 3.960 0.091 0.000 0.227 31 G C 0.758 175.687 174.900 0.049 0.000 0.986 31 G CA 0.199 45.310 45.100 0.018 0.000 0.651 31 G HN 0.353 nan 8.290 nan 0.000 0.523 32 N N 1.059 119.797 118.700 0.065 0.000 2.104 32 N HA -0.039 4.756 4.740 0.091 0.000 0.190 32 N C 1.626 177.235 175.510 0.165 0.000 1.024 32 N CA 1.683 54.797 53.050 0.108 0.000 0.853 32 N CB -0.205 38.348 38.487 0.110 0.000 1.008 32 N HN 0.502 nan 8.380 nan 0.000 0.424 33 D N -0.544 119.961 120.400 0.175 0.000 2.137 33 D HA -0.019 4.675 4.640 0.091 0.000 0.202 33 D C 1.696 178.085 176.300 0.148 0.000 0.970 33 D CA 0.944 55.078 54.000 0.222 0.000 0.837 33 D CB -0.504 40.438 40.800 0.237 0.000 0.981 33 D HN 0.193 nan 8.370 nan 0.000 0.475 34 T N 1.058 115.668 114.554 0.093 0.000 2.708 34 T HA -0.122 4.282 4.350 0.091 0.000 0.266 34 T C 2.054 176.770 174.700 0.027 0.000 1.037 34 T CA 1.550 63.678 62.100 0.046 0.000 1.146 34 T CB -0.278 68.600 68.868 0.016 0.000 0.865 34 T HN 0.178 nan 8.240 nan 0.000 0.435 35 A N 1.017 123.864 122.820 0.046 0.000 1.908 35 A HA -0.098 4.276 4.320 0.091 0.000 0.218 35 A C 2.027 179.638 177.584 0.044 0.000 1.181 35 A CA 1.674 53.734 52.037 0.037 0.000 0.627 35 A CB -0.957 18.076 19.000 0.055 0.000 0.818 35 A HN 0.510 nan 8.150 nan 0.000 0.445 36 F N 0.386 120.279 119.950 -0.095 0.000 2.084 36 F HA -0.052 4.531 4.527 0.093 0.000 0.296 36 F C 1.853 177.565 175.800 -0.146 0.000 1.111 36 F CA 1.764 59.664 58.000 -0.168 0.000 1.224 36 F CB -0.334 38.420 39.000 -0.409 0.000 0.991 36 F HN 0.121 nan 8.300 nan 0.000 0.471 37 L N -0.108 120.986 121.223 -0.214 0.000 2.179 37 L HA -0.026 4.369 4.340 0.091 0.000 0.208 37 L C 2.774 179.508 176.870 -0.226 0.000 1.096 37 L CA 0.816 55.482 54.840 -0.290 0.000 0.779 37 L CB -1.275 40.760 42.059 -0.040 0.000 0.922 37 L HN 0.222 nan 8.230 nan 0.000 0.443 38 A N 0.978 123.711 122.820 -0.144 0.000 1.884 38 A HA -0.233 4.142 4.320 0.091 0.000 0.219 38 A C 2.441 179.935 177.584 -0.150 0.000 1.197 38 A CA 2.081 54.046 52.037 -0.120 0.000 0.637 38 A CB -1.547 17.399 19.000 -0.090 0.000 0.827 38 A HN 0.437 nan 8.150 nan 0.000 0.450 39 G N -0.759 107.930 108.800 -0.185 0.000 2.517 39 G HA2 -0.166 3.848 3.960 0.091 0.000 0.222 39 G HA3 -0.166 3.848 3.960 0.091 0.000 0.222 39 G C 1.322 176.108 174.900 -0.191 0.000 1.109 39 G CA 1.234 46.227 45.100 -0.179 0.000 0.746 39 G HN 0.491 nan 8.290 nan 0.000 0.576 40 L N 0.413 121.487 121.223 -0.250 0.000 2.693 40 L HA 0.274 4.668 4.340 0.091 0.000 0.235 40 L C 0.851 177.636 176.870 -0.142 0.000 1.127 40 L CA 0.079 54.786 54.840 -0.222 0.000 0.914 40 L CB 0.257 42.113 42.059 -0.339 0.000 1.193 40 L HN 0.296 nan 8.230 nan 0.000 0.502 41 S N -2.296 113.332 115.700 -0.120 0.000 2.697 41 S HA 0.313 4.837 4.470 0.091 0.000 0.289 41 S C 0.442 175.004 174.600 -0.063 0.000 1.149 41 S CA -0.828 57.327 58.200 -0.076 0.000 0.850 41 S CB 2.390 65.555 63.200 -0.057 0.000 1.151 41 S HN -0.002 nan 8.310 nan 0.000 0.491 42 K N 0.454 120.829 120.400 -0.042 0.000 2.025 42 K HA 0.071 4.446 4.320 0.091 0.000 0.207 42 K C 0.312 176.876 176.600 -0.061 0.000 1.049 42 K CA 1.219 57.482 56.287 -0.040 0.000 0.933 42 K CB -0.081 32.408 32.500 -0.017 0.000 0.714 42 K HN 0.608 nan 8.250 nan 0.000 0.438 43 K N -0.232 120.131 120.400 -0.062 0.000 2.572 43 K HA 0.231 4.606 4.320 0.091 0.000 0.263 43 K C -1.991 174.549 176.600 -0.100 0.000 0.932 43 K CA -0.743 55.471 56.287 -0.122 0.000 0.838 43 K CB 2.290 34.685 32.500 -0.176 0.000 1.366 43 K HN -0.121 nan 8.250 nan 0.000 0.425 44 V N 4.027 123.851 119.914 -0.150 0.000 2.448 44 V HA 0.405 4.579 4.120 0.091 0.000 0.295 44 V C -1.221 174.775 176.094 -0.163 0.000 1.025 44 V CA -0.744 61.515 62.300 -0.068 0.000 0.859 44 V CB 1.185 32.986 31.823 -0.037 0.000 0.988 44 V HN 0.618 nan 8.190 nan 0.000 0.431 45 Y N 2.893 123.192 120.300 -0.003 0.000 2.326 45 Y HA 0.679 5.283 4.550 0.090 0.000 0.337 45 Y C 0.562 176.410 175.900 -0.087 0.000 1.023 45 Y CA -0.327 57.720 58.100 -0.088 0.000 1.143 45 Y CB 1.525 39.989 38.460 0.007 0.000 1.183 45 Y HN 0.712 nan 8.280 nan 0.000 0.485 46 A N 4.652 127.391 122.820 -0.135 0.000 2.342 46 A HA 0.824 5.198 4.320 0.091 0.000 0.323 46 A C -1.470 175.935 177.584 -0.299 0.000 1.125 46 A CA -0.603 51.386 52.037 -0.080 0.000 0.785 46 A CB 0.467 19.430 19.000 -0.062 0.000 1.221 46 A HN 0.660 nan 8.150 nan 0.000 0.463 47 F N 1.212 121.133 119.950 -0.048 0.000 2.495 47 F HA 0.608 5.189 4.527 0.091 0.000 0.327 47 F C 0.215 175.958 175.800 -0.095 0.000 1.103 47 F CA -0.238 57.710 58.000 -0.087 0.000 0.949 47 F CB 2.254 41.217 39.000 -0.062 0.000 1.142 47 F HN 0.562 nan 8.300 nan 0.000 0.457 48 D N 0.739 121.163 120.400 0.040 0.000 2.717 48 D HA 0.205 4.900 4.640 0.091 0.000 0.223 48 D C 0.103 176.376 176.300 -0.045 0.000 1.240 48 D CA -0.257 53.732 54.000 -0.018 0.000 0.801 48 D CB 2.851 43.630 40.800 -0.036 0.000 1.556 48 D HN 0.429 nan 8.370 nan 0.000 0.462 49 V N -0.249 119.625 119.914 -0.067 0.000 3.623 49 V HA 0.222 4.397 4.120 0.091 0.000 0.271 49 V C 0.357 176.423 176.094 -0.047 0.000 1.248 49 V CA 0.594 62.856 62.300 -0.063 0.000 1.156 49 V CB -0.224 31.550 31.823 -0.082 0.000 0.870 49 V HN 0.333 nan 8.190 nan 0.000 0.453 50 Q N 0.258 120.031 119.800 -0.045 0.000 2.333 50 Q HA 0.516 4.910 4.340 0.091 0.000 0.265 50 Q C 1.332 177.310 176.000 -0.037 0.000 0.989 50 Q CA 0.325 56.105 55.803 -0.038 0.000 0.842 50 Q CB 1.824 30.540 28.738 -0.037 0.000 1.262 50 Q HN 0.499 nan 8.270 nan 0.000 0.451 51 E N 3.408 123.588 120.200 -0.032 0.000 2.086 51 E HA -0.298 4.107 4.350 0.091 0.000 0.200 51 E C 1.741 178.323 176.600 -0.031 0.000 1.012 51 E CA 2.213 58.594 56.400 -0.031 0.000 0.812 51 E CB -0.675 29.011 29.700 -0.024 0.000 0.743 51 E HN 0.787 nan 8.360 nan 0.000 0.453 52 Q N -0.250 119.533 119.800 -0.028 0.000 2.124 52 Q HA 0.016 4.411 4.340 0.091 0.000 0.202 52 Q C 2.496 178.478 176.000 -0.029 0.000 0.977 52 Q CA 1.831 57.618 55.803 -0.026 0.000 0.850 52 Q CB -0.546 28.178 28.738 -0.024 0.000 0.901 52 Q HN 0.604 nan 8.270 nan 0.000 0.429 53 A N 2.083 124.883 122.820 -0.034 0.000 1.902 53 A HA -0.113 4.262 4.320 0.091 0.000 0.217 53 A C 2.338 179.899 177.584 -0.038 0.000 1.181 53 A CA 1.252 53.267 52.037 -0.036 0.000 0.623 53 A CB -0.554 18.422 19.000 -0.040 0.000 0.818 53 A HN 0.328 nan 8.150 nan 0.000 0.443 54 L N -0.674 120.522 121.223 -0.044 0.000 1.994 54 L HA -0.174 4.221 4.340 0.091 0.000 0.208 54 L C 2.814 179.659 176.870 -0.042 0.000 1.071 54 L CA 2.228 57.037 54.840 -0.051 0.000 0.745 54 L CB -1.789 40.236 42.059 -0.057 0.000 0.892 54 L HN 0.497 nan 8.230 nan 0.000 0.431 55 G N -0.424 108.355 108.800 -0.035 0.000 2.440 55 G HA2 -0.346 3.668 3.960 0.091 0.000 0.218 55 G HA3 -0.346 3.668 3.960 0.091 0.000 0.218 55 G C 1.888 176.773 174.900 -0.026 0.000 1.154 55 G CA 1.570 46.653 45.100 -0.029 0.000 0.767 55 G HN 0.447 nan 8.290 nan 0.000 0.552 56 K N 0.115 120.500 120.400 -0.025 0.000 2.001 56 K HA -0.029 4.345 4.320 0.091 0.000 0.208 56 K C 2.545 179.133 176.600 -0.020 0.000 1.048 56 K CA 2.086 58.360 56.287 -0.020 0.000 0.932 56 K CB -1.597 30.891 32.500 -0.020 0.000 0.715 56 K HN 0.286 nan 8.250 nan 0.000 0.437 57 T N 0.969 115.508 114.554 -0.025 0.000 2.720 57 T HA -0.157 4.248 4.350 0.091 0.000 0.268 57 T C 2.381 177.063 174.700 -0.029 0.000 1.037 57 T CA 1.644 63.729 62.100 -0.025 0.000 1.144 57 T CB -0.373 68.477 68.868 -0.031 0.000 0.864 57 T HN 0.533 nan 8.240 nan 0.000 0.444 58 S N 1.380 117.058 115.700 -0.035 0.000 2.365 58 S HA -0.237 4.288 4.470 0.091 0.000 0.221 58 S C 2.120 176.704 174.600 -0.028 0.000 1.037 58 S CA 1.448 59.626 58.200 -0.036 0.000 1.060 58 S CB -0.631 62.547 63.200 -0.037 0.000 0.974 58 S HN 0.501 nan 8.310 nan 0.000 0.427 59 Q N 1.513 121.299 119.800 -0.023 0.000 2.082 59 Q HA -0.251 4.144 4.340 0.091 0.000 0.211 59 Q C 2.234 178.225 176.000 -0.015 0.000 1.002 59 Q CA 1.753 57.545 55.803 -0.018 0.000 0.868 59 Q CB -0.348 28.381 28.738 -0.015 0.000 0.931 59 Q HN 0.478 nan 8.270 nan 0.000 0.414 60 R N -0.319 120.173 120.500 -0.014 0.000 2.082 60 R HA -0.098 4.297 4.340 0.091 0.000 0.234 60 R C 2.707 179.000 176.300 -0.011 0.000 1.136 60 R CA 1.764 57.859 56.100 -0.008 0.000 0.935 60 R CB -0.414 29.884 30.300 -0.003 0.000 0.842 60 R HN 0.323 nan 8.270 nan 0.000 0.430 61 L N -0.203 121.009 121.223 -0.018 0.000 2.042 61 L HA -0.218 4.176 4.340 0.091 0.000 0.210 61 L C 2.684 179.539 176.870 -0.025 0.000 1.076 61 L CA 1.303 56.129 54.840 -0.024 0.000 0.749 61 L CB -0.612 41.426 42.059 -0.035 0.000 0.893 61 L HN 0.265 nan 8.230 nan 0.000 0.432 62 S N -0.051 115.634 115.700 -0.025 0.000 2.359 62 S HA -0.232 4.293 4.470 0.091 0.000 0.224 62 S C 1.613 176.202 174.600 -0.018 0.000 1.035 62 S CA 1.915 60.101 58.200 -0.023 0.000 1.018 62 S CB -0.242 62.944 63.200 -0.022 0.000 0.876 62 S HN 0.410 nan 8.310 nan 0.000 0.448 63 D N 0.852 121.244 120.400 -0.014 0.000 2.178 63 D HA -0.006 4.689 4.640 0.091 0.000 0.201 63 D C 1.574 177.869 176.300 -0.009 0.000 0.980 63 D CA 0.776 54.770 54.000 -0.010 0.000 0.842 63 D CB -0.242 40.554 40.800 -0.006 0.000 0.948 63 D HN 0.405 nan 8.370 nan 0.000 0.472 64 L N -0.795 120.422 121.223 -0.010 0.000 2.591 64 L HA 0.193 4.588 4.340 0.091 0.000 0.228 64 L C 1.503 178.363 176.870 -0.017 0.000 1.133 64 L CA 0.313 55.147 54.840 -0.010 0.000 0.880 64 L CB 0.021 42.075 42.059 -0.007 0.000 1.033 64 L HN 0.100 nan 8.230 nan 0.000 0.450 65 G N 0.808 109.596 108.800 -0.020 0.000 2.155 65 G HA2 -0.305 3.710 3.960 0.091 0.000 0.257 65 G HA3 -0.305 3.710 3.960 0.091 0.000 0.257 65 G C 0.266 175.147 174.900 -0.031 0.000 0.983 65 G CA -0.103 44.982 45.100 -0.024 0.000 0.676 65 G HN 0.306 nan 8.290 nan 0.000 0.528 66 I N 0.693 121.242 120.570 -0.034 0.000 2.396 66 I HA 0.263 4.487 4.170 0.091 0.000 0.289 66 I C 0.944 177.031 176.117 -0.050 0.000 1.056 66 I CA -0.189 61.084 61.300 -0.045 0.000 1.365 66 I CB 0.997 38.970 38.000 -0.046 0.000 1.407 66 I HN 0.017 nan 8.210 nan 0.000 0.509 67 E N 3.978 124.144 120.200 -0.056 0.000 2.601 67 E HA 0.031 4.435 4.350 0.091 0.000 0.219 67 E C 0.221 176.775 176.600 -0.076 0.000 0.964 67 E CA 0.108 56.471 56.400 -0.060 0.000 1.050 67 E CB 0.262 29.932 29.700 -0.050 0.000 1.068 67 E HN 0.742 nan 8.360 nan 0.000 0.496 68 N N 1.062 119.712 118.700 -0.084 0.000 2.758 68 N HA 0.026 4.821 4.740 0.091 0.000 0.293 68 N C -0.147 175.281 175.510 -0.138 0.000 1.273 68 N CA -0.100 52.887 53.050 -0.104 0.000 1.022 68 N CB 0.225 38.658 38.487 -0.090 0.000 1.334 68 N HN -0.173 nan 8.380 nan 0.000 0.519 69 T N -2.979 111.489 114.554 -0.145 0.000 2.907 69 T HA 0.347 4.752 4.350 0.091 0.000 0.292 69 T C -0.892 173.678 174.700 -0.218 0.000 1.043 69 T CA -0.931 61.061 62.100 -0.181 0.000 1.003 69 T CB 2.367 71.157 68.868 -0.130 0.000 1.084 69 T HN 0.233 nan 8.240 nan 0.000 0.483 70 E N 2.101 122.125 120.200 -0.293 0.000 2.182 70 E HA 0.461 4.865 4.350 0.091 0.000 0.258 70 E C -1.064 175.381 176.600 -0.260 0.000 0.879 70 E CA -0.761 55.477 56.400 -0.271 0.000 0.754 70 E CB 0.791 30.290 29.700 -0.337 0.000 1.162 70 E HN 0.622 nan 8.360 nan 0.000 0.419 71 L N 6.159 127.252 121.223 -0.217 0.000 2.265 71 L HA 0.482 4.877 4.340 0.091 0.000 0.288 71 L C -0.261 176.439 176.870 -0.283 0.000 1.058 71 L CA -0.578 54.125 54.840 -0.227 0.000 0.809 71 L CB 0.763 42.733 42.059 -0.148 0.000 1.179 71 L HN 0.536 nan 8.230 nan 0.000 0.429 72 I N 4.277 124.596 120.570 -0.419 0.000 2.436 72 I HA 0.212 4.436 4.170 0.091 0.000 0.289 72 I C -0.428 175.498 176.117 -0.319 0.000 1.010 72 I CA -0.570 60.426 61.300 -0.507 0.000 1.098 72 I CB 2.403 39.777 38.000 -1.042 0.000 1.266 72 I HN 0.399 nan 8.210 nan 0.000 0.434 73 L N 6.802 127.906 121.223 -0.198 0.000 2.375 73 L HA 0.480 4.874 4.340 0.091 0.000 0.276 73 L C -0.844 175.992 176.870 -0.057 0.000 1.162 73 L CA 0.854 55.634 54.840 -0.101 0.000 0.991 73 L CB -0.588 41.433 42.059 -0.064 0.000 1.315 73 L HN 0.525 nan 8.230 nan 0.000 0.431 74 D N 1.762 122.149 120.400 -0.022 0.000 2.694 74 D HA 0.362 5.056 4.640 0.091 0.000 0.260 74 D C -0.554 175.767 176.300 0.036 0.000 1.250 74 D CA -0.091 53.936 54.000 0.046 0.000 0.763 74 D CB 1.707 42.587 40.800 0.134 0.000 1.311 74 D HN 0.370 nan 8.370 nan 0.000 0.420 75 G N 0.260 109.037 108.800 -0.038 0.000 2.398 75 G HA2 0.140 4.155 3.960 0.091 0.000 0.246 75 G HA3 0.140 4.155 3.960 0.091 0.000 0.246 75 G C 1.222 176.000 174.900 -0.202 0.000 1.289 75 G CA 0.029 45.006 45.100 -0.205 0.000 0.869 75 G HN 0.629 nan 8.290 nan 0.000 0.543 76 H N 1.111 120.077 119.070 -0.173 0.000 2.518 76 H HA -0.127 4.483 4.556 0.090 0.000 0.292 76 H C 1.716 176.842 175.328 -0.336 0.000 1.068 76 H CA 1.137 56.901 56.048 -0.473 0.000 1.275 76 H CB 0.167 29.702 29.762 -0.378 0.000 1.375 76 H HN 0.664 nan 8.280 nan 0.000 0.563 77 E N 2.062 122.292 120.200 0.051 0.000 2.268 77 E HA -0.150 4.254 4.350 0.091 0.000 0.195 77 E C 0.506 177.068 176.600 -0.063 0.000 0.995 77 E CA 0.542 56.950 56.400 0.013 0.000 0.836 77 E CB -0.346 29.361 29.700 0.013 0.000 0.763 77 E HN 0.489 nan 8.360 nan 0.000 0.491 78 N N 1.341 119.965 118.700 -0.126 0.000 2.295 78 N HA 0.074 4.869 4.740 0.091 0.000 0.221 78 N C 1.645 177.098 175.510 -0.095 0.000 1.129 78 N CA 0.159 53.060 53.050 -0.248 0.000 0.836 78 N CB 0.268 38.561 38.487 -0.324 0.000 1.040 78 N HN 0.265 nan 8.380 nan 0.000 0.494 79 L N 0.038 121.172 121.223 -0.148 0.000 2.079 79 L HA -0.109 4.286 4.340 0.091 0.000 0.210 79 L C 1.707 178.671 176.870 0.157 0.000 1.081 79 L CA 1.777 56.536 54.840 -0.135 0.000 0.752 79 L CB -0.843 40.944 42.059 -0.453 0.000 0.896 79 L HN 0.007 nan 8.230 nan 0.000 0.433 80 D N -0.644 119.826 120.400 0.117 0.000 2.351 80 D HA -0.271 4.423 4.640 0.091 0.000 0.216 80 D C 1.563 177.990 176.300 0.211 0.000 0.968 80 D CA 1.740 55.832 54.000 0.154 0.000 0.899 80 D CB -0.829 40.057 40.800 0.143 0.000 0.907 80 D HN 0.726 nan 8.370 nan 0.000 0.514 81 H N -1.796 117.240 119.070 -0.056 0.000 2.551 81 H HA 0.068 4.679 4.556 0.092 0.000 0.266 81 H C 0.821 175.956 175.328 -0.322 0.000 0.964 81 H CA 0.370 56.279 56.048 -0.232 0.000 1.180 81 H CB 0.261 29.776 29.762 -0.411 0.000 1.408 81 H HN 0.225 nan 8.280 nan 0.000 0.563 82 Y N 0.001 120.398 120.300 0.162 0.000 2.535 82 Y HA 0.152 4.757 4.550 0.091 0.000 0.264 82 Y C 0.792 176.614 175.900 -0.130 0.000 1.087 82 Y CA -0.095 58.055 58.100 0.084 0.000 1.285 82 Y CB 1.040 39.583 38.460 0.139 0.000 1.200 82 Y HN -0.157 nan 8.280 nan 0.000 0.514 83 V N 3.501 123.351 119.914 -0.108 0.000 2.277 83 V HA 0.230 4.405 4.120 0.091 0.000 0.269 83 V C 0.493 176.523 176.094 -0.107 0.000 1.036 83 V CA -0.481 61.577 62.300 -0.403 0.000 0.821 83 V CB 0.667 32.225 31.823 -0.441 0.000 1.052 83 V HN 0.323 nan 8.190 nan 0.000 0.462 84 R N 1.542 122.025 120.500 -0.028 0.000 2.300 84 R HA 0.203 4.598 4.340 0.091 0.000 0.199 84 R C -0.017 176.304 176.300 0.035 0.000 0.920 84 R CA -0.040 56.071 56.100 0.018 0.000 1.046 84 R CB 0.596 30.919 30.300 0.038 0.000 0.984 84 R HN 0.574 nan 8.270 nan 0.000 0.493 85 E N 1.665 121.897 120.200 0.052 0.000 2.280 85 E HA 0.260 4.665 4.350 0.091 0.000 0.264 85 E C -2.451 174.185 176.600 0.060 0.000 1.064 85 E CA -2.210 54.233 56.400 0.072 0.000 0.900 85 E CB 0.244 30.016 29.700 0.120 0.000 1.123 85 E HN -0.111 nan 8.360 nan 0.000 0.418 86 P HA 0.084 nan 4.420 nan 0.000 0.269 86 P C -0.713 176.629 177.300 0.071 0.000 1.209 86 P CA 0.193 63.327 63.100 0.056 0.000 0.776 86 P CB 0.415 32.143 31.700 0.046 0.000 0.876 87 I N 2.554 123.168 120.570 0.074 0.000 2.339 87 I HA 0.319 4.544 4.170 0.091 0.000 0.290 87 I C 1.469 177.633 176.117 0.077 0.000 0.994 87 I CA -0.502 60.851 61.300 0.088 0.000 1.191 87 I CB 1.824 39.881 38.000 0.095 0.000 1.343 87 I HN 0.273 nan 8.210 nan 0.000 0.458 88 R N 4.921 125.463 120.500 0.070 0.000 2.112 88 R HA 0.356 4.751 4.340 0.091 0.000 0.216 88 R C 0.087 176.414 176.300 0.045 0.000 1.080 88 R CA 0.763 56.891 56.100 0.045 0.000 0.996 88 R CB 0.363 30.678 30.300 0.025 0.000 0.902 88 R HN 0.757 nan 8.270 nan 0.000 0.449 89 A N -0.771 122.088 122.820 0.065 0.000 2.486 89 A HA 0.832 5.207 4.320 0.091 0.000 0.300 89 A C -1.473 176.180 177.584 0.116 0.000 1.048 89 A CA -0.295 51.786 52.037 0.075 0.000 0.696 89 A CB 1.775 20.807 19.000 0.053 0.000 1.278 89 A HN 0.288 nan 8.150 nan 0.000 0.405 90 A N 1.073 123.976 122.820 0.139 0.000 2.515 90 A HA 0.873 5.247 4.320 0.091 0.000 0.296 90 A C -1.252 176.445 177.584 0.188 0.000 1.094 90 A CA -0.399 51.733 52.037 0.159 0.000 0.718 90 A CB 1.199 20.287 19.000 0.147 0.000 1.307 90 A HN 1.724 nan 8.150 nan 0.000 0.408 91 I N 0.246 120.927 120.570 0.184 0.000 2.619 91 I HA 0.710 4.935 4.170 0.091 0.000 0.292 91 I C -1.995 174.231 176.117 0.182 0.000 1.100 91 I CA -0.741 60.678 61.300 0.197 0.000 1.043 91 I CB 1.553 39.673 38.000 0.200 0.000 1.239 91 I HN 0.638 nan 8.210 nan 0.000 0.420 92 F N 6.477 126.451 119.950 0.041 0.000 2.536 92 F HA 0.502 5.081 4.527 0.087 0.000 0.322 92 F C -0.816 174.992 175.800 0.013 0.000 1.144 92 F CA -0.608 57.386 58.000 -0.011 0.000 0.924 92 F CB 1.344 40.294 39.000 -0.083 0.000 1.181 92 F HN 0.417 nan 8.300 nan 0.000 0.438 93 N N 5.861 124.626 118.700 0.110 0.000 2.462 93 N HA 0.405 5.199 4.740 0.091 0.000 0.242 93 N C -1.373 174.272 175.510 0.224 0.000 1.010 93 N CA -0.401 52.756 53.050 0.178 0.000 0.939 93 N CB 1.152 39.679 38.487 0.067 0.000 1.127 93 N HN 0.381 nan 8.380 nan 0.000 0.509 94 L N 2.415 123.818 121.223 0.300 0.000 2.276 94 L HA 0.565 4.960 4.340 0.091 0.000 0.286 94 L C 1.083 178.055 176.870 0.170 0.000 1.061 94 L CA 0.518 55.497 54.840 0.232 0.000 0.807 94 L CB 0.660 42.792 42.059 0.122 0.000 1.177 94 L HN 0.728 nan 8.230 nan 0.000 0.429 108 P HA -0.227 nan 4.420 nan 0.000 0.216 108 P C 1.413 178.704 177.300 -0.016 0.000 1.150 108 P CA 1.842 64.948 63.100 0.009 0.000 0.837 108 P CB -0.038 31.687 31.700 0.043 0.000 0.786 109 H N -0.593 118.470 119.070 -0.011 0.000 2.352 109 H HA -0.091 4.519 4.556 0.090 0.000 0.299 109 H C 1.428 176.747 175.328 -0.015 0.000 1.097 109 H CA 2.326 58.361 56.048 -0.022 0.000 1.311 109 H CB -1.770 27.986 29.762 -0.010 0.000 1.377 109 H HN 0.169 nan 8.280 nan 0.000 0.504 110 T N -1.368 112.826 114.554 -0.600 0.000 2.857 110 T HA -0.100 4.305 4.350 0.091 0.000 0.266 110 T C 2.047 176.726 174.700 -0.035 0.000 1.048 110 T CA 1.628 63.557 62.100 -0.286 0.000 1.139 110 T CB -0.981 67.704 68.868 -0.306 0.000 0.874 110 T HN 0.361 nan 8.240 nan 0.000 0.455 111 T N 2.657 117.192 114.554 -0.032 0.000 2.652 111 T HA -0.005 4.400 4.350 0.091 0.000 0.267 111 T C 1.840 176.353 174.700 -0.312 0.000 1.039 111 T CA 1.083 63.121 62.100 -0.104 0.000 1.153 111 T CB -0.447 68.337 68.868 -0.139 0.000 0.863 111 T HN 0.108 nan 8.240 nan 0.000 0.428 112 L N 1.228 122.289 121.223 -0.272 0.000 2.012 112 L HA -0.036 4.359 4.340 0.091 0.000 0.210 112 L C 2.540 179.213 176.870 -0.329 0.000 1.073 112 L CA 1.639 56.256 54.840 -0.371 0.000 0.748 112 L CB -1.366 40.517 42.059 -0.293 0.000 0.891 112 L HN 0.390 nan 8.230 nan 0.000 0.431 113 E N -0.552 119.541 120.200 -0.180 0.000 2.118 113 E HA -0.242 4.163 4.350 0.091 0.000 0.195 113 E C 2.127 178.664 176.600 -0.105 0.000 0.992 113 E CA 1.347 57.682 56.400 -0.109 0.000 0.804 113 E CB 0.158 29.838 29.700 -0.034 0.000 0.741 113 E HN 0.462 nan 8.360 nan 0.000 0.458 114 A N 0.581 123.342 122.820 -0.099 0.000 1.930 114 A HA -0.115 4.259 4.320 0.091 0.000 0.217 114 A C 2.086 179.596 177.584 -0.123 0.000 1.175 114 A CA 0.941 52.937 52.037 -0.070 0.000 0.627 114 A CB -0.387 18.607 19.000 -0.009 0.000 0.815 114 A HN 0.256 nan 8.150 nan 0.000 0.443 115 I N -0.761 119.653 120.570 -0.260 0.000 2.233 115 I HA -0.217 4.007 4.170 0.091 0.000 0.243 115 I C 2.509 178.518 176.117 -0.180 0.000 1.093 115 I CA 1.674 62.812 61.300 -0.271 0.000 1.380 115 I CB -0.218 37.516 38.000 -0.443 0.000 1.067 115 I HN 0.513 nan 8.210 nan 0.000 0.413 116 E N 1.387 121.446 120.200 -0.235 0.000 2.058 116 E HA -0.281 4.124 4.350 0.091 0.000 0.194 116 E C 2.143 178.735 176.600 -0.014 0.000 0.997 116 E CA 1.549 57.895 56.400 -0.090 0.000 0.801 116 E CB 0.064 29.698 29.700 -0.110 0.000 0.746 116 E HN 0.276 nan 8.360 nan 0.000 0.450 117 K N 0.070 120.451 120.400 -0.033 0.000 2.103 117 K HA -0.144 4.231 4.320 0.091 0.000 0.207 117 K C 2.073 178.685 176.600 0.020 0.000 1.048 117 K CA 1.308 57.596 56.287 0.001 0.000 0.930 117 K CB -0.042 32.452 32.500 -0.010 0.000 0.716 117 K HN 0.232 nan 8.250 nan 0.000 0.444 118 I N 1.074 121.650 120.570 0.009 0.000 2.163 118 I HA -0.257 3.968 4.170 0.091 0.000 0.240 118 I C 2.226 178.392 176.117 0.081 0.000 1.081 118 I CA 1.394 62.719 61.300 0.041 0.000 1.353 118 I CB -0.929 37.095 38.000 0.040 0.000 1.054 118 I HN 0.194 nan 8.210 nan 0.000 0.407 119 L N 0.497 121.761 121.223 0.067 0.000 1.990 119 L HA -0.289 4.106 4.340 0.091 0.000 0.213 119 L C 2.315 179.339 176.870 0.257 0.000 1.072 119 L CA 1.660 56.588 54.840 0.147 0.000 0.755 119 L CB -0.980 41.052 42.059 -0.046 0.000 0.889 119 L HN 0.239 nan 8.230 nan 0.000 0.432 120 D N 0.065 120.576 120.400 0.184 0.000 2.172 120 D HA -0.204 4.490 4.640 0.091 0.000 0.196 120 D C 2.236 178.609 176.300 0.121 0.000 0.999 120 D CA 1.454 55.547 54.000 0.155 0.000 0.856 120 D CB -0.155 40.707 40.800 0.103 0.000 0.934 120 D HN 0.287 nan 8.370 nan 0.000 0.453 121 R N -0.566 119.996 120.500 0.104 0.000 2.334 121 R HA 0.237 4.631 4.340 0.091 0.000 0.216 121 R C 0.450 176.805 176.300 0.091 0.000 0.905 121 R CA -0.230 55.918 56.100 0.081 0.000 1.064 121 R CB 0.323 30.659 30.300 0.060 0.000 1.046 121 R HN 0.123 nan 8.270 nan 0.000 0.508 122 L N 1.836 123.135 121.223 0.126 0.000 2.456 122 L HA 0.028 4.423 4.340 0.091 0.000 0.272 122 L C 0.502 177.425 176.870 0.088 0.000 1.189 122 L CA 0.211 55.124 54.840 0.123 0.000 0.846 122 L CB 0.528 42.697 42.059 0.184 0.000 1.111 122 L HN 0.142 nan 8.230 nan 0.000 0.475 123 E N 1.097 121.336 120.200 0.064 0.000 2.408 123 E HA 0.116 4.521 4.350 0.091 0.000 0.259 123 E C -0.600 176.015 176.600 0.025 0.000 1.110 123 E CA -0.668 55.755 56.400 0.037 0.000 0.929 123 E CB 0.845 30.561 29.700 0.028 0.000 0.971 123 E HN 0.240 nan 8.360 nan 0.000 0.438 124 V N 2.157 122.071 119.914 -0.000 0.000 2.599 124 V HA 0.117 4.292 4.120 0.091 0.000 0.300 124 V C 1.413 177.500 176.094 -0.011 0.000 1.034 124 V CA 1.763 64.050 62.300 -0.022 0.000 1.115 124 V CB 0.202 32.006 31.823 -0.033 0.000 0.934 124 V HN 1.058 nan 8.190 nan 0.000 0.485 125 G N 3.768 112.562 108.800 -0.011 0.000 2.225 125 G HA2 -0.173 3.841 3.960 0.091 0.000 0.254 125 G HA3 -0.173 3.841 3.960 0.091 0.000 0.254 125 G C 0.632 175.526 174.900 -0.009 0.000 0.988 125 G CA 0.018 45.112 45.100 -0.010 0.000 0.625 125 G HN 1.386 nan 8.290 nan 0.000 0.527 126 G N -0.203 108.608 108.800 0.018 0.000 2.594 126 G HA2 0.531 4.545 3.960 0.091 0.000 0.243 126 G HA3 0.531 4.545 3.960 0.091 0.000 0.243 126 G C 0.012 174.948 174.900 0.061 0.000 1.229 126 G CA -0.140 44.979 45.100 0.032 0.000 0.843 126 G HN 0.566 nan 8.290 nan 0.000 0.578 127 R N -0.253 120.266 120.500 0.032 0.000 2.686 127 R HA 0.484 4.879 4.340 0.091 0.000 0.283 127 R C -1.425 174.970 176.300 0.158 0.000 0.978 127 R CA -0.857 55.274 56.100 0.051 0.000 0.897 127 R CB 2.222 32.344 30.300 -0.297 0.000 1.192 127 R HN 0.397 nan 8.270 nan 0.000 0.457 128 L N 1.656 123.037 121.223 0.263 0.000 2.356 128 L HA 0.709 5.103 4.340 0.091 0.000 0.277 128 L C -1.184 175.881 176.870 0.324 0.000 0.996 128 L CA -0.252 54.735 54.840 0.245 0.000 0.822 128 L CB 1.943 44.091 42.059 0.148 0.000 1.256 128 L HN 0.776 nan 8.230 nan 0.000 0.413 129 A N 6.428 129.428 122.820 0.299 0.000 2.271 129 A HA 0.795 5.170 4.320 0.091 0.000 0.317 129 A C -0.465 177.212 177.584 0.155 0.000 1.245 129 A CA -0.457 51.718 52.037 0.230 0.000 0.857 129 A CB 0.123 19.294 19.000 0.285 0.000 1.175 129 A HN 0.749 nan 8.150 nan 0.000 0.512 143 K N 1.411 121.829 120.400 0.031 0.000 2.097 143 K HA -0.110 4.264 4.320 0.091 0.000 0.205 143 K C 1.520 178.159 176.600 0.064 0.000 1.050 143 K CA 1.937 58.253 56.287 0.049 0.000 0.938 143 K CB -0.859 31.689 32.500 0.081 0.000 0.718 143 K HN 0.282 nan 8.250 nan 0.000 0.442 144 D N 0.137 120.569 120.400 0.053 0.000 2.144 144 D HA -0.046 4.649 4.640 0.091 0.000 0.200 144 D C 2.243 178.568 176.300 0.041 0.000 0.978 144 D CA 1.476 55.505 54.000 0.047 0.000 0.833 144 D CB -0.090 40.731 40.800 0.036 0.000 0.961 144 D HN 0.487 nan 8.370 nan 0.000 0.470 145 A N 0.874 123.712 122.820 0.031 0.000 1.897 145 A HA -0.078 4.297 4.320 0.091 0.000 0.215 145 A C 2.555 180.161 177.584 0.037 0.000 1.181 145 A CA 0.766 52.821 52.037 0.030 0.000 0.620 145 A CB -0.635 18.372 19.000 0.013 0.000 0.821 145 A HN 0.102 nan 8.150 nan 0.000 0.443 146 V N -0.414 119.502 119.914 0.003 0.000 2.343 146 V HA -0.232 3.943 4.120 0.091 0.000 0.247 146 V C 2.504 178.641 176.094 0.071 0.000 1.051 146 V CA 1.953 64.248 62.300 -0.008 0.000 1.036 146 V CB -0.695 31.072 31.823 -0.092 0.000 0.654 146 V HN 0.522 nan 8.190 nan 0.000 0.451 147 L N -0.106 121.158 121.223 0.068 0.000 2.046 147 L HA -0.176 4.219 4.340 0.091 0.000 0.208 147 L C 2.464 179.366 176.870 0.053 0.000 1.077 147 L CA 1.928 56.813 54.840 0.074 0.000 0.747 147 L CB -0.535 41.574 42.059 0.084 0.000 0.896 147 L HN 0.380 nan 8.230 nan 0.000 0.432 148 E N -2.048 118.185 120.200 0.056 0.000 2.106 148 E HA -0.274 4.130 4.350 0.091 0.000 0.192 148 E C 2.018 178.644 176.600 0.044 0.000 0.984 148 E CA 1.286 57.709 56.400 0.039 0.000 0.806 148 E CB -0.309 29.415 29.700 0.041 0.000 0.750 148 E HN 0.548 nan 8.360 nan 0.000 0.458 149 Y N 1.232 121.511 120.300 -0.036 0.000 2.128 149 Y HA -0.300 4.302 4.550 0.086 0.000 0.284 149 Y C 2.159 178.024 175.900 -0.058 0.000 1.154 149 Y CA 1.422 59.492 58.100 -0.051 0.000 1.149 149 Y CB -0.132 38.282 38.460 -0.077 0.000 0.976 149 Y HN -0.172 nan 8.280 nan 0.000 0.505 150 V N 0.425 120.290 119.914 -0.081 0.000 2.358 150 V HA -0.302 3.872 4.120 0.091 0.000 0.246 150 V C 2.312 178.317 176.094 -0.148 0.000 1.047 150 V CA 2.064 64.270 62.300 -0.156 0.000 1.035 150 V CB -0.578 31.232 31.823 -0.022 0.000 0.658 150 V HN 0.459 nan 8.190 nan 0.000 0.452 151 I N 0.908 121.429 120.570 -0.081 0.000 2.264 151 I HA -0.195 4.029 4.170 0.091 0.000 0.248 151 I C 2.495 178.562 176.117 -0.083 0.000 1.111 151 I CA 1.715 62.980 61.300 -0.060 0.000 1.382 151 I CB -0.751 37.230 38.000 -0.032 0.000 1.060 151 I HN 0.413 nan 8.210 nan 0.000 0.418 152 G N 1.012 109.735 108.800 -0.127 0.000 2.471 152 G HA2 -0.052 3.962 3.960 0.091 0.000 0.219 152 G HA3 -0.052 3.962 3.960 0.091 0.000 0.219 152 G C 0.883 175.693 174.900 -0.150 0.000 1.125 152 G CA -0.110 44.911 45.100 -0.132 0.000 0.775 152 G HN 0.179 nan 8.290 nan 0.000 0.548 153 L N 1.163 122.259 121.223 -0.213 0.000 2.543 153 L HA 0.044 4.438 4.340 0.091 0.000 0.285 153 L C 0.386 177.251 176.870 -0.007 0.000 1.236 153 L CA -0.566 54.197 54.840 -0.128 0.000 0.871 153 L CB 0.357 42.345 42.059 -0.118 0.000 1.121 153 L HN 0.018 nan 8.230 nan 0.000 0.501 154 D N 2.771 123.195 120.400 0.041 0.000 2.451 154 D HA -0.068 4.626 4.640 0.091 0.000 0.254 154 D C 1.099 177.434 176.300 0.058 0.000 1.204 154 D CA 0.101 54.126 54.000 0.041 0.000 0.896 154 D CB 0.961 41.782 40.800 0.035 0.000 1.136 154 D HN 0.567 nan 8.370 nan 0.000 0.499 155 Q N 3.362 123.182 119.800 0.033 0.000 2.364 155 Q HA -0.121 4.274 4.340 0.091 0.000 0.207 155 Q C 1.091 177.102 176.000 0.017 0.000 0.970 155 Q CA 0.822 56.647 55.803 0.036 0.000 0.888 155 Q CB 0.048 28.799 28.738 0.022 0.000 0.951 155 Q HN 0.400 nan 8.270 nan 0.000 0.469 156 R N 0.101 120.600 120.500 -0.002 0.000 2.240 156 R HA 0.063 4.457 4.340 0.091 0.000 0.203 156 R C 1.568 177.826 176.300 -0.070 0.000 1.011 156 R CA 0.747 56.831 56.100 -0.026 0.000 1.007 156 R CB 0.414 30.699 30.300 -0.025 0.000 0.911 156 R HN 0.119 nan 8.270 nan 0.000 0.468 157 V N -0.863 118.994 119.914 -0.095 0.000 3.013 157 V HA 0.184 4.358 4.120 0.091 0.000 0.238 157 V C 0.075 175.851 176.094 -0.528 0.000 1.161 157 V CA 0.711 62.840 62.300 -0.284 0.000 1.170 157 V CB 0.171 31.840 31.823 -0.257 0.000 0.917 157 V HN -0.045 nan 8.190 nan 0.000 0.478 158 F N 0.014 119.966 119.950 0.004 0.000 2.532 158 F HA 0.601 5.185 4.527 0.095 0.000 0.321 158 F C 0.302 176.113 175.800 0.018 0.000 1.089 158 F CA -0.618 57.392 58.000 0.017 0.000 0.926 158 F CB 1.728 40.734 39.000 0.010 0.000 1.168 158 F HN -0.277 nan 8.300 nan 0.000 0.459 159 T N 2.446 117.139 114.554 0.232 0.000 2.767 159 T HA 0.743 5.148 4.350 0.091 0.000 0.284 159 T C -0.127 174.670 174.700 0.161 0.000 0.973 159 T CA -0.449 61.745 62.100 0.157 0.000 0.996 159 T CB 1.177 70.119 68.868 0.124 0.000 0.927 159 T HN 0.724 nan 8.240 nan 0.000 0.456 163 Y N 4.321 124.609 120.300 -0.019 0.000 2.349 163 Y HA 0.725 5.332 4.550 0.095 0.000 0.324 163 Y C -1.034 174.875 175.900 0.015 0.000 1.005 163 Y CA -0.114 57.969 58.100 -0.028 0.000 1.240 163 Y CB 1.279 39.703 38.460 -0.060 0.000 1.117 163 Y HN 0.778 nan 8.280 nan 0.000 0.463 164 Q N 7.344 126.933 119.800 -0.351 0.000 2.315 164 Q HA 0.573 4.968 4.340 0.091 0.000 0.273 164 Q C -2.879 172.932 176.000 -0.315 0.000 1.053 164 Q CA -2.227 53.423 55.803 -0.256 0.000 0.817 164 Q CB 2.422 31.008 28.738 -0.253 0.000 1.326 164 Q HN 0.482 nan 8.270 nan 0.000 0.423 165 P HA 0.143 nan 4.420 nan 0.000 0.275 165 P C -0.317 176.898 177.300 -0.142 0.000 1.227 165 P CA -0.095 62.888 63.100 -0.195 0.000 0.781 165 P CB 0.868 32.484 31.700 -0.140 0.000 0.906 166 L N 1.908 123.059 121.223 -0.120 0.000 2.349 166 L HA 0.094 4.488 4.340 0.091 0.000 0.200 166 L C 1.338 178.167 176.870 -0.069 0.000 1.064 166 L CA 0.869 55.653 54.840 -0.094 0.000 0.821 166 L CB -0.289 41.721 42.059 -0.083 0.000 1.027 166 L HN 0.469 nan 8.230 nan 0.000 0.476 167 N N -1.462 117.202 118.700 -0.060 0.000 2.273 167 N HA 0.052 4.847 4.740 0.091 0.000 0.231 167 N C -0.188 175.299 175.510 -0.037 0.000 1.134 167 N CA -0.317 52.707 53.050 -0.044 0.000 0.856 167 N CB 0.440 38.905 38.487 -0.037 0.000 1.068 167 N HN 0.169 nan 8.380 nan 0.000 0.510 168 Q N 0.664 120.439 119.800 -0.041 0.000 2.256 168 Q HA 0.227 4.622 4.340 0.091 0.000 0.254 168 Q C 0.849 176.834 176.000 -0.024 0.000 0.916 168 Q CA -0.354 55.429 55.803 -0.032 0.000 0.932 168 Q CB 2.343 31.060 28.738 -0.035 0.000 1.207 168 Q HN 0.347 nan 8.270 nan 0.000 0.426 169 I N 1.660 122.220 120.570 -0.017 0.000 2.133 169 I HA -0.256 3.969 4.170 0.091 0.000 0.238 169 I C 1.354 177.466 176.117 -0.008 0.000 1.074 169 I CA 1.121 62.414 61.300 -0.013 0.000 1.342 169 I CB -0.335 37.659 38.000 -0.009 0.000 1.053 169 I HN 0.717 nan 8.210 nan 0.000 0.404 170 N N 1.499 120.197 118.700 -0.004 0.000 2.483 170 N HA 0.164 4.959 4.740 0.091 0.000 0.264 170 N C 0.385 175.896 175.510 0.002 0.000 1.197 170 N CA 0.228 53.280 53.050 0.002 0.000 0.927 170 N CB -0.372 38.119 38.487 0.006 0.000 1.065 170 N HN 0.350 nan 8.380 nan 0.000 0.461 171 T N 0.862 115.422 114.554 0.010 0.000 2.761 171 T HA 0.390 4.795 4.350 0.091 0.000 0.287 171 T C -1.962 172.750 174.700 0.020 0.000 0.931 171 T CA -0.927 61.182 62.100 0.016 0.000 1.164 171 T CB 0.049 68.935 68.868 0.030 0.000 0.876 171 T HN 0.620 nan 8.240 nan 0.000 0.534 172 P HA 0.556 nan 4.420 nan 0.000 0.284 172 P C -2.825 174.440 177.300 -0.058 0.000 1.287 172 P CA -2.269 60.815 63.100 -0.026 0.000 0.824 172 P CB -0.178 31.496 31.700 -0.044 0.000 1.180 173 P HA 0.220 nan 4.420 nan 0.000 0.269 173 P C -0.698 176.482 177.300 -0.200 0.000 1.215 173 P CA 0.149 62.986 63.100 -0.438 0.000 0.780 173 P CB 0.065 31.207 31.700 -0.930 0.000 0.898 174 F N 0.632 120.429 119.950 -0.254 0.000 2.631 174 F HA 0.782 5.312 4.527 0.005 0.000 0.328 174 F C -1.500 174.220 175.800 -0.133 0.000 1.067 174 F CA -1.649 56.242 58.000 -0.182 0.000 0.969 174 F CB 0.837 39.750 39.000 -0.146 0.000 1.332 174 F HN 0.118 nan 8.300 nan 0.000 0.490 175 L N 2.323 123.638 121.223 0.153 0.000 2.346 175 L HA 0.824 5.219 4.340 0.091 0.000 0.276 175 L C -1.204 175.754 176.870 0.146 0.000 1.006 175 L CA -0.687 54.189 54.840 0.061 0.000 0.817 175 L CB 1.811 43.913 42.059 0.071 0.000 1.272 175 L HN 0.667 nan 8.230 nan 0.000 0.421 179 E N 3.104 123.546 120.200 0.403 0.000 2.234 179 E HA 0.325 4.730 4.350 0.091 0.000 0.266 179 E C -1.276 175.522 176.600 0.329 0.000 0.877 179 E CA -0.862 55.731 56.400 0.322 0.000 0.758 179 E CB 2.210 32.052 29.700 0.236 0.000 1.170 179 E HN 0.430 nan 8.360 nan 0.000 0.415 180 K N 5.296 125.838 120.400 0.237 0.000 2.312 180 K HA 0.159 4.534 4.320 0.091 0.000 0.287 180 K C 0.596 177.126 176.600 -0.116 0.000 1.062 180 K CA -0.108 56.136 56.287 -0.071 0.000 0.934 180 K CB 0.539 33.010 32.500 -0.048 0.000 1.027 180 K HN 0.623 nan 8.250 nan 0.000 0.478 181 L N 3.082 124.178 121.223 -0.211 0.000 2.202 181 L HA -0.011 4.383 4.340 0.091 0.000 0.205 181 L C 0.825 177.619 176.870 -0.128 0.000 1.083 181 L CA 0.410 55.173 54.840 -0.127 0.000 0.790 181 L CB -0.209 41.788 42.059 -0.104 0.000 0.942 181 L HN 0.701 nan 8.230 nan 0.000 0.452 182 Q N 0.000 119.690 119.800 -0.183 0.000 2.315 182 Q HA 0.000 4.395 4.340 0.091 0.000 0.214 182 Q CA 0.000 55.727 55.803 -0.126 0.000 1.022 182 Q CB 0.000 28.680 28.738 -0.096 0.000 1.108 182 Q HN 0.000 nan 8.270 nan 0.000 0.481