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 3h6i_1_K DATA FIRST_RESID 7 DATA SEQUENCE ISPEQAMRER SELARKGIAR AKSVVALAYA GGVLFVAENP SRSLQKISEL DATA SEQUENCE YDRVGFAAAG KFNEFDNLRR GGIQFADTRG YAYDRRDVTG RQLANVYAQT DATA SEQUENCE LGTIFTEQAK PYEVELCVAE VAHYGETKRP ELYRITYDGS IADEPHFVVM DATA SEQUENCE GGTTEPIANA LKESYAENAS LTDALRIAVA ALRAGXXXXX XXXXXXLGVA DATA SEQUENCE SLEVAVLDAN RPRRAFRRIT GSALQALL 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.115 176.117 -0.004 0.000 1.063 7 I CA 0.000 61.297 61.300 -0.004 0.000 1.566 7 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 8 S N 1.458 117.157 115.700 -0.001 0.000 2.614 8 S HA 0.549 5.019 4.470 -0.000 0.000 0.265 8 S C -2.140 172.460 174.600 0.001 0.000 1.303 8 S CA -0.689 57.512 58.200 0.002 0.000 1.000 8 S CB 0.992 64.195 63.200 0.006 0.000 0.935 8 S HN 0.642 nan 8.310 nan 0.000 0.551 9 P HA 0.003 nan 4.420 nan 0.000 0.217 9 P C 1.430 178.740 177.300 0.017 0.000 1.154 9 P CA 0.867 63.970 63.100 0.006 0.000 0.841 9 P CB 0.032 31.738 31.700 0.009 0.000 0.788 10 E N -0.136 120.078 120.200 0.022 0.000 2.085 10 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 10 E C 2.048 178.669 176.600 0.036 0.000 0.994 10 E CA 1.082 57.502 56.400 0.034 0.000 0.801 10 E CB -0.510 29.208 29.700 0.030 0.000 0.743 10 E HN 0.383 nan 8.360 nan 0.000 0.453 11 Q N 0.292 120.106 119.800 0.023 0.000 1.993 11 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 11 Q C 2.292 178.300 176.000 0.014 0.000 0.984 11 Q CA 1.388 57.203 55.803 0.020 0.000 0.837 11 Q CB -0.375 28.369 28.738 0.011 0.000 0.902 11 Q HN 0.228 nan 8.270 nan 0.000 0.423 12 A N 1.003 123.821 122.820 -0.003 0.000 1.894 12 A HA -0.305 4.015 4.320 -0.000 0.000 0.220 12 A C 2.139 179.700 177.584 -0.039 0.000 1.237 12 A CA 2.556 54.575 52.037 -0.031 0.000 0.660 12 A CB -0.845 18.127 19.000 -0.046 0.000 0.835 12 A HN 0.414 nan 8.150 nan 0.000 0.461 13 M N -1.378 118.219 119.600 -0.005 0.000 2.260 13 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 13 M C 2.179 178.578 176.300 0.164 0.000 1.066 13 M CA 1.921 57.261 55.300 0.067 0.000 1.082 13 M CB -0.211 32.491 32.600 0.171 0.000 1.388 13 M HN 0.552 nan 8.290 nan 0.000 0.419 14 R N -0.472 120.091 120.500 0.104 0.000 2.093 14 R HA -0.109 4.231 4.340 -0.000 0.000 0.224 14 R C 1.958 178.303 176.300 0.074 0.000 1.101 14 R CA 1.333 57.497 56.100 0.107 0.000 0.979 14 R CB -0.112 30.230 30.300 0.070 0.000 0.877 14 R HN 0.389 nan 8.270 nan 0.000 0.441 15 E N 0.139 120.359 120.200 0.032 0.000 2.153 15 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 15 E C 2.011 178.610 176.600 -0.001 0.000 0.988 15 E CA 1.202 57.606 56.400 0.007 0.000 0.811 15 E CB 0.209 29.901 29.700 -0.013 0.000 0.746 15 E HN 0.344 nan 8.360 nan 0.000 0.466 16 R N -0.253 120.242 120.500 -0.008 0.000 2.073 16 R HA -0.010 4.330 4.340 -0.000 0.000 0.229 16 R C 2.539 178.908 176.300 0.115 0.000 1.120 16 R CA 1.286 57.371 56.100 -0.025 0.000 0.967 16 R CB -0.204 29.913 30.300 -0.305 0.000 0.862 16 R HN 0.020 nan 8.270 nan 0.000 0.436 17 S N 1.344 117.198 115.700 0.258 0.000 2.365 17 S HA -0.163 4.307 4.470 -0.000 0.000 0.225 17 S C 1.748 176.281 174.600 -0.111 0.000 1.039 17 S CA 1.303 59.607 58.200 0.173 0.000 1.033 17 S CB -0.190 63.197 63.200 0.311 0.000 0.887 17 S HN 0.271 nan 8.310 nan 0.000 0.447 18 E N 1.348 121.537 120.200 -0.019 0.000 2.031 18 E HA -0.052 4.298 4.350 -0.000 0.000 0.193 18 E C 2.135 178.688 176.600 -0.078 0.000 0.994 18 E CA 0.570 56.944 56.400 -0.043 0.000 0.800 18 E CB -0.777 28.919 29.700 -0.005 0.000 0.752 18 E HN 0.464 nan 8.360 nan 0.000 0.447 19 L N 0.388 121.575 121.223 -0.060 0.000 2.051 19 L HA -0.275 4.065 4.340 -0.000 0.000 0.214 19 L C 2.180 178.994 176.870 -0.093 0.000 1.076 19 L CA 1.969 56.776 54.840 -0.055 0.000 0.758 19 L CB -0.207 41.831 42.059 -0.036 0.000 0.890 19 L HN 0.102 nan 8.230 nan 0.000 0.433 20 A N -0.525 122.182 122.820 -0.190 0.000 1.874 20 A HA -0.179 4.141 4.320 -0.000 0.000 0.214 20 A C 2.418 179.803 177.584 -0.332 0.000 1.189 20 A CA 1.231 53.086 52.037 -0.304 0.000 0.615 20 A CB -0.607 18.031 19.000 -0.602 0.000 0.830 20 A HN 0.449 nan 8.150 nan 0.000 0.443 21 R N 0.076 120.326 120.500 -0.417 0.000 2.105 21 R HA -0.147 4.193 4.340 -0.000 0.000 0.239 21 R C 1.967 178.225 176.300 -0.071 0.000 1.135 21 R CA 1.832 57.816 56.100 -0.192 0.000 0.967 21 R CB -0.200 30.038 30.300 -0.103 0.000 0.861 21 R HN 0.516 nan 8.270 nan 0.000 0.442 22 K N -1.135 119.224 120.400 -0.068 0.000 2.103 22 K HA -0.038 4.282 4.320 -0.000 0.000 0.204 22 K C 2.008 178.599 176.600 -0.015 0.000 1.052 22 K CA 1.210 57.480 56.287 -0.028 0.000 0.945 22 K CB -0.172 32.314 32.500 -0.025 0.000 0.722 22 K HN 0.306 nan 8.250 nan 0.000 0.443 23 G N 1.177 109.963 108.800 -0.023 0.000 2.408 23 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 23 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 23 G C 1.471 176.385 174.900 0.023 0.000 1.150 23 G CA 0.528 45.628 45.100 0.000 0.000 0.776 23 G HN 0.121 nan 8.290 nan 0.000 0.542 24 I N 1.226 121.808 120.570 0.020 0.000 2.353 24 I HA -0.047 4.123 4.170 -0.000 0.000 0.248 24 I C 3.189 179.330 176.117 0.041 0.000 1.119 24 I CA 0.842 62.171 61.300 0.048 0.000 1.417 24 I CB -0.107 37.931 38.000 0.063 0.000 1.078 24 I HN 0.204 nan 8.210 nan 0.000 0.421 25 A N 0.590 123.426 122.820 0.027 0.000 2.015 25 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 25 A C 2.424 180.023 177.584 0.025 0.000 1.163 25 A CA 1.367 53.419 52.037 0.025 0.000 0.646 25 A CB -0.576 18.435 19.000 0.018 0.000 0.806 25 A HN 0.334 nan 8.150 nan 0.000 0.448 26 R N -0.608 119.907 120.500 0.024 0.000 2.193 26 R HA 0.169 4.509 4.340 -0.000 0.000 0.213 26 R C 0.953 177.275 176.300 0.035 0.000 1.055 26 R CA 0.673 56.788 56.100 0.025 0.000 0.995 26 R CB -0.201 30.111 30.300 0.020 0.000 0.893 26 R HN 0.490 nan 8.270 nan 0.000 0.459 27 A N 1.288 124.137 122.820 0.049 0.000 2.271 27 A HA 0.293 4.613 4.320 -0.000 0.000 0.288 27 A C -0.395 177.223 177.584 0.057 0.000 1.094 27 A CA -0.589 51.488 52.037 0.067 0.000 0.828 27 A CB 0.503 19.565 19.000 0.103 0.000 1.091 27 A HN 0.067 nan 8.150 nan 0.000 0.493 28 K N 0.587 121.026 120.400 0.065 0.000 2.286 28 K HA 0.227 4.547 4.320 -0.000 0.000 0.256 28 K C 0.123 176.747 176.600 0.040 0.000 0.999 28 K CA 0.260 56.577 56.287 0.050 0.000 0.908 28 K CB 0.340 32.875 32.500 0.057 0.000 0.981 28 K HN 0.629 nan 8.250 nan 0.000 0.500 29 S N 0.144 115.861 115.700 0.027 0.000 2.608 29 S HA 0.512 4.982 4.470 -0.000 0.000 0.291 29 S C -0.415 174.192 174.600 0.012 0.000 1.146 29 S CA -0.899 57.311 58.200 0.017 0.000 1.043 29 S CB 1.477 64.686 63.200 0.014 0.000 1.037 29 S HN 0.279 nan 8.310 nan 0.000 0.520 30 V N 2.030 121.946 119.914 0.004 0.000 2.789 30 V HA 0.620 4.740 4.120 -0.000 0.000 0.311 30 V C -0.748 175.364 176.094 0.031 0.000 1.073 30 V CA -0.694 61.613 62.300 0.011 0.000 0.921 30 V CB 1.933 33.739 31.823 -0.029 0.000 1.009 30 V HN 0.625 nan 8.190 nan 0.000 0.426 31 V N 2.561 122.509 119.914 0.056 0.000 2.656 31 V HA 0.891 5.011 4.120 -0.000 0.000 0.307 31 V C -0.099 176.053 176.094 0.096 0.000 1.051 31 V CA -0.339 61.995 62.300 0.056 0.000 0.893 31 V CB 2.021 33.849 31.823 0.008 0.000 0.999 31 V HN 1.107 nan 8.190 nan 0.000 0.426 32 A N 6.005 128.873 122.820 0.079 0.000 2.335 32 A HA 0.953 5.273 4.320 -0.000 0.000 0.304 32 A C -1.224 176.337 177.584 -0.038 0.000 1.118 32 A CA -0.429 51.604 52.037 -0.006 0.000 0.757 32 A CB 1.139 20.182 19.000 0.072 0.000 1.188 32 A HN 1.074 nan 8.150 nan 0.000 0.460 33 L N -0.003 121.166 121.223 -0.090 0.000 2.409 33 L HA 0.975 5.315 4.340 -0.000 0.000 0.262 33 L C -0.016 176.883 176.870 0.048 0.000 0.992 33 L CA -0.949 53.885 54.840 -0.011 0.000 0.817 33 L CB 1.441 43.504 42.059 0.007 0.000 1.350 33 L HN 0.786 nan 8.230 nan 0.000 0.411 34 A N 1.544 124.430 122.820 0.110 0.000 2.409 34 A HA 0.658 4.978 4.320 -0.000 0.000 0.262 34 A C -0.695 177.088 177.584 0.332 0.000 1.113 34 A CA 0.031 52.173 52.037 0.175 0.000 0.790 34 A CB -0.221 18.872 19.000 0.155 0.000 1.046 34 A HN 1.034 nan 8.150 nan 0.000 0.496 35 Y N -0.696 119.653 120.300 0.081 0.000 2.944 35 Y HA 0.693 5.243 4.550 -0.000 0.000 0.312 35 Y C 1.141 177.066 175.900 0.041 0.000 1.417 35 Y CA -0.315 57.828 58.100 0.072 0.000 1.105 35 Y CB 0.692 39.178 38.460 0.043 0.000 1.364 35 Y HN 0.595 nan 8.280 nan 0.000 0.540 36 A N 0.645 123.403 122.820 -0.103 0.000 1.855 36 A HA 0.070 4.389 4.320 -0.000 0.000 0.215 36 A C 1.885 179.213 177.584 -0.426 0.000 1.191 36 A CA 1.727 53.653 52.037 -0.186 0.000 0.613 36 A CB -1.683 17.312 19.000 -0.007 0.000 0.829 36 A HN 1.150 nan 8.150 nan 0.000 0.442 37 G N -2.136 106.149 108.800 -0.858 0.000 3.088 37 G HA2 0.451 4.411 3.960 -0.000 0.000 0.212 37 G HA3 0.451 4.411 3.960 -0.000 0.000 0.212 37 G C 0.704 175.174 174.900 -0.717 0.000 1.173 37 G CA 0.801 45.514 45.100 -0.646 0.000 0.779 37 G HN 1.439 nan 8.290 nan 0.000 0.540 38 G N -1.340 106.902 108.800 -0.929 0.000 2.249 38 G HA2 0.161 4.121 3.960 -0.000 0.000 0.089 38 G HA3 0.161 4.121 3.960 -0.000 0.000 0.089 38 G C -1.310 173.458 174.900 -0.220 0.000 1.206 38 G CA 0.004 44.858 45.100 -0.410 0.000 1.190 38 G HN 0.615 nan 8.290 nan 0.000 0.454 39 V N 0.798 120.718 119.914 0.011 0.000 2.769 39 V HA 0.809 4.928 4.120 -0.000 0.000 0.312 39 V C -0.768 175.338 176.094 0.020 0.000 1.061 39 V CA -0.590 61.708 62.300 -0.003 0.000 0.931 39 V CB 1.703 33.395 31.823 -0.217 0.000 1.010 39 V HN 1.068 nan 8.190 nan 0.000 0.433 40 L N 3.752 124.898 121.223 -0.128 0.000 2.362 40 L HA 0.750 5.090 4.340 -0.000 0.000 0.275 40 L C -1.536 175.148 176.870 -0.311 0.000 0.998 40 L CA 0.093 54.823 54.840 -0.183 0.000 0.820 40 L CB 1.522 43.459 42.059 -0.204 0.000 1.270 40 L HN 0.457 nan 8.230 nan 0.000 0.415 41 F N 4.594 124.559 119.950 0.025 0.000 2.482 41 F HA 0.734 5.261 4.527 -0.000 0.000 0.331 41 F C -0.328 175.474 175.800 0.003 0.000 1.115 41 F CA -0.749 57.269 58.000 0.031 0.000 0.955 41 F CB 2.144 41.188 39.000 0.073 0.000 1.136 41 F HN 0.137 nan 8.300 nan 0.000 0.452 42 V N 2.640 122.668 119.914 0.189 0.000 2.623 42 V HA 0.873 4.993 4.120 -0.000 0.000 0.304 42 V C -0.658 175.486 176.094 0.084 0.000 1.054 42 V CA -0.843 61.515 62.300 0.097 0.000 0.882 42 V CB 1.524 33.367 31.823 0.034 0.000 1.002 42 V HN 0.924 nan 8.190 nan 0.000 0.424 43 A N 3.227 126.089 122.820 0.070 0.000 2.475 43 A HA 0.793 5.113 4.320 -0.000 0.000 0.301 43 A C -0.574 177.036 177.584 0.044 0.000 1.059 43 A CA -0.706 51.361 52.037 0.051 0.000 0.710 43 A CB 1.356 20.385 19.000 0.048 0.000 1.288 43 A HN 0.793 nan 8.150 nan 0.000 0.408 44 E N 1.456 121.678 120.200 0.037 0.000 2.129 44 E HA 0.237 4.587 4.350 -0.000 0.000 0.283 44 E C -0.973 175.655 176.600 0.046 0.000 1.080 44 E CA -0.058 56.362 56.400 0.034 0.000 0.867 44 E CB 0.457 30.174 29.700 0.028 0.000 1.056 44 E HN 0.430 nan 8.360 nan 0.000 0.404 45 N N 4.315 123.042 118.700 0.045 0.000 2.594 45 N HA 0.139 4.879 4.740 -0.000 0.000 0.280 45 N C -2.239 173.291 175.510 0.034 0.000 1.156 45 N CA -1.782 51.299 53.050 0.052 0.000 0.831 45 N CB 1.332 39.862 38.487 0.073 0.000 1.379 45 N HN 0.135 nan 8.380 nan 0.000 0.536 46 P HA -0.037 nan 4.420 nan 0.000 0.223 46 P C 0.384 177.685 177.300 0.003 0.000 1.151 46 P CA 0.403 63.510 63.100 0.011 0.000 0.787 46 P CB 0.400 32.103 31.700 0.005 0.000 0.788 47 S N 0.510 116.208 115.700 -0.002 0.000 2.564 47 S HA 0.107 4.577 4.470 -0.000 0.000 0.278 47 S C 1.487 176.084 174.600 -0.005 0.000 1.333 47 S CA -0.584 57.603 58.200 -0.021 0.000 1.048 47 S CB 0.500 63.666 63.200 -0.058 0.000 0.900 47 S HN 0.140 nan 8.310 nan 0.000 0.505 48 R N 1.832 122.325 120.500 -0.011 0.000 2.265 48 R HA 0.147 4.487 4.340 -0.000 0.000 0.194 48 R C 1.383 177.686 176.300 0.006 0.000 0.931 48 R CA 0.850 56.952 56.100 0.003 0.000 1.032 48 R CB -0.222 30.078 30.300 0.000 0.000 0.980 48 R HN 0.613 nan 8.270 nan 0.000 0.497 49 S N 0.325 116.014 115.700 -0.019 0.000 2.593 49 S HA 0.259 4.729 4.470 -0.000 0.000 0.235 49 S C 0.658 175.233 174.600 -0.042 0.000 1.059 49 S CA -0.613 57.575 58.200 -0.021 0.000 0.953 49 S CB 0.194 63.371 63.200 -0.037 0.000 0.897 49 S HN 0.088 nan 8.310 nan 0.000 0.507 50 L N 3.001 124.149 121.223 -0.124 0.000 2.288 50 L HA 0.427 4.767 4.340 -0.000 0.000 0.283 50 L C -0.344 176.570 176.870 0.073 0.000 1.072 50 L CA -0.313 54.367 54.840 -0.268 0.000 0.862 50 L CB 0.524 42.145 42.059 -0.730 0.000 1.245 50 L HN 0.205 nan 8.230 nan 0.000 0.432 51 Q N 2.333 122.308 119.800 0.292 0.000 2.288 51 Q HA 0.185 4.525 4.340 -0.000 0.000 0.254 51 Q C 0.366 176.672 176.000 0.511 0.000 0.932 51 Q CA -0.085 55.920 55.803 0.337 0.000 0.902 51 Q CB 1.688 30.573 28.738 0.244 0.000 1.203 51 Q HN 0.441 nan 8.270 nan 0.000 0.415 52 K N 1.486 122.090 120.400 0.340 0.000 2.360 52 K HA 0.271 4.591 4.320 -0.000 0.000 0.196 52 K C -0.019 176.608 176.600 0.045 0.000 1.049 52 K CA 0.299 56.704 56.287 0.196 0.000 1.049 52 K CB 0.763 33.291 32.500 0.046 0.000 0.881 52 K HN 0.467 nan 8.250 nan 0.000 0.542 53 I N 0.514 121.151 120.570 0.112 0.000 2.509 53 I HA 0.222 4.392 4.170 -0.000 0.000 0.293 53 I C -0.547 175.651 176.117 0.135 0.000 1.020 53 I CA -0.703 60.622 61.300 0.042 0.000 1.088 53 I CB 2.130 40.155 38.000 0.042 0.000 1.267 53 I HN -0.144 nan 8.210 nan 0.000 0.430 54 S N 3.897 119.593 115.700 -0.005 0.000 2.565 54 S HA 0.278 4.748 4.470 -0.000 0.000 0.269 54 S C -1.190 172.926 174.600 -0.806 0.000 1.153 54 S CA -0.726 57.238 58.200 -0.393 0.000 0.835 54 S CB 1.688 64.762 63.200 -0.209 0.000 1.122 54 S HN 0.679 nan 8.310 nan 0.000 0.462 55 E N 2.175 121.567 120.200 -1.347 0.000 2.373 55 E HA 0.305 4.655 4.350 -0.000 0.000 0.267 55 E C 0.123 176.548 176.600 -0.292 0.000 1.032 55 E CA -0.152 55.743 56.400 -0.842 0.000 0.889 55 E CB 0.545 29.854 29.700 -0.652 0.000 0.984 55 E HN 0.645 nan 8.360 nan 0.000 0.425 56 L N 3.263 124.454 121.223 -0.053 0.000 2.519 56 L HA 0.260 4.600 4.340 -0.000 0.000 0.194 56 L C 0.070 177.052 176.870 0.187 0.000 1.072 56 L CA -0.032 54.846 54.840 0.063 0.000 0.845 56 L CB 0.380 42.538 42.059 0.165 0.000 1.138 56 L HN 0.598 nan 8.230 nan 0.000 0.487 57 Y N -0.799 119.523 120.300 0.037 0.000 2.896 57 Y HA 0.153 4.703 4.550 -0.000 0.000 0.317 57 Y C 0.379 176.319 175.900 0.067 0.000 1.444 57 Y CA -0.905 57.225 58.100 0.050 0.000 1.084 57 Y CB 0.741 39.240 38.460 0.066 0.000 1.382 57 Y HN -0.095 nan 8.280 nan 0.000 0.471 58 D N 0.007 120.395 120.400 -0.020 0.000 2.104 58 D HA -0.108 4.532 4.640 -0.000 0.000 0.194 58 D C 1.225 177.566 176.300 0.068 0.000 0.994 58 D CA 1.580 55.571 54.000 -0.015 0.000 0.830 58 D CB 0.182 40.974 40.800 -0.012 0.000 0.959 58 D HN 0.280 nan 8.370 nan 0.000 0.452 59 R N -0.077 120.477 120.500 0.090 0.000 2.437 59 R HA 0.248 4.588 4.340 -0.000 0.000 0.257 59 R C -0.193 176.202 176.300 0.158 0.000 0.927 59 R CA -0.118 56.013 56.100 0.052 0.000 1.078 59 R CB 0.690 30.903 30.300 -0.145 0.000 1.161 59 R HN 0.041 nan 8.270 nan 0.000 0.529 60 V N 0.411 120.457 119.914 0.221 0.000 2.435 60 V HA 0.723 4.843 4.120 -0.000 0.000 0.290 60 V C 0.573 176.850 176.094 0.304 0.000 1.030 60 V CA -0.889 61.569 62.300 0.264 0.000 0.881 60 V CB 1.753 33.724 31.823 0.246 0.000 0.983 60 V HN 0.250 nan 8.190 nan 0.000 0.445 61 G N 2.389 111.426 108.800 0.395 0.000 2.568 61 G HA2 0.759 4.719 3.960 -0.000 0.000 0.313 61 G HA3 0.759 4.719 3.960 -0.000 0.000 0.313 61 G C -1.806 173.299 174.900 0.342 0.000 1.227 61 G CA -0.541 44.809 45.100 0.417 0.000 0.979 61 G HN 0.527 nan 8.290 nan 0.000 0.486 62 F N 0.265 120.137 119.950 -0.130 0.000 2.576 62 F HA 0.776 5.303 4.527 -0.000 0.000 0.313 62 F C -0.348 175.174 175.800 -0.463 0.000 1.078 62 F CA -0.690 57.201 58.000 -0.183 0.000 0.921 62 F CB 2.312 41.247 39.000 -0.107 0.000 1.232 62 F HN 0.810 nan 8.300 nan 0.000 0.459 63 A N 3.460 125.762 122.820 -0.864 0.000 2.547 63 A HA 0.954 5.274 4.320 -0.000 0.000 0.297 63 A C -1.870 175.132 177.584 -0.971 0.000 1.056 63 A CA -0.082 51.522 52.037 -0.723 0.000 0.688 63 A CB 1.252 20.018 19.000 -0.389 0.000 1.282 63 A HN 1.722 nan 8.150 nan 0.000 0.400 64 A N 0.222 122.531 122.820 -0.852 0.000 2.594 64 A HA 1.029 5.349 4.320 -0.000 0.000 0.291 64 A C -0.519 176.583 177.584 -0.803 0.000 1.105 64 A CA -0.037 51.453 52.037 -0.911 0.000 0.694 64 A CB 1.333 19.642 19.000 -1.152 0.000 1.291 64 A HN 2.622 nan 8.150 nan 0.000 0.410 65 A N -0.336 122.186 122.820 -0.497 0.000 2.475 65 A HA 1.021 5.341 4.320 -0.000 0.000 0.301 65 A C 0.311 177.918 177.584 0.039 0.000 1.059 65 A CA 0.288 52.208 52.037 -0.196 0.000 0.710 65 A CB 1.229 20.178 19.000 -0.085 0.000 1.288 65 A HN 2.883 nan 8.150 nan 0.000 0.408 66 G N 0.569 109.518 108.800 0.248 0.000 2.255 66 G HA2 0.107 4.067 3.960 -0.000 0.000 0.216 66 G HA3 0.107 4.067 3.960 -0.000 0.000 0.216 66 G C -0.591 174.517 174.900 0.347 0.000 1.307 66 G CA -0.328 44.942 45.100 0.283 0.000 1.162 66 G HN 0.831 nan 8.290 nan 0.000 0.494 67 K N 0.582 121.087 120.400 0.175 0.000 2.349 67 K HA 0.437 4.757 4.320 -0.000 0.000 0.289 67 K C 1.237 177.633 176.600 -0.340 0.000 1.064 67 K CA -0.311 55.966 56.287 -0.017 0.000 0.947 67 K CB 0.246 32.699 32.500 -0.080 0.000 1.007 67 K HN 0.422 nan 8.250 nan 0.000 0.478 68 F N 5.083 124.668 119.950 -0.608 0.000 2.043 68 F HA -0.375 4.152 4.527 -0.000 0.000 0.297 68 F C 1.656 176.945 175.800 -0.852 0.000 1.118 68 F CA 2.702 60.021 58.000 -1.136 0.000 1.202 68 F CB -0.351 38.325 39.000 -0.540 0.000 0.965 68 F HN 0.821 nan 8.300 nan 0.000 0.482 69 N N -0.667 117.789 118.700 -0.407 0.000 2.192 69 N HA -0.228 4.512 4.740 -0.000 0.000 0.188 69 N C 1.477 176.709 175.510 -0.462 0.000 1.013 69 N CA 1.770 54.602 53.050 -0.363 0.000 0.863 69 N CB -0.608 37.790 38.487 -0.149 0.000 0.990 69 N HN 0.545 nan 8.380 nan 0.000 0.430 70 E N -0.142 119.736 120.200 -0.535 0.000 2.086 70 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 70 E C 1.577 178.028 176.600 -0.249 0.000 0.975 70 E CA 1.067 57.093 56.400 -0.624 0.000 0.813 70 E CB -0.177 28.970 29.700 -0.923 0.000 0.768 70 E HN 0.660 nan 8.360 nan 0.000 0.457 71 F N 0.970 120.809 119.950 -0.185 0.000 2.367 71 F HA 0.098 4.625 4.527 -0.000 0.000 0.298 71 F C 1.629 177.371 175.800 -0.097 0.000 1.094 71 F CA 0.818 58.797 58.000 -0.035 0.000 1.409 71 F CB -0.589 38.429 39.000 0.030 0.000 1.064 71 F HN -0.140 nan 8.300 nan 0.000 0.528 72 D N 0.753 120.928 120.400 -0.376 0.000 2.144 72 D HA -0.212 4.428 4.640 -0.000 0.000 0.200 72 D C 1.962 178.137 176.300 -0.208 0.000 0.978 72 D CA 1.366 55.115 54.000 -0.419 0.000 0.833 72 D CB -0.325 39.868 40.800 -1.011 0.000 0.961 72 D HN 0.280 nan 8.370 nan 0.000 0.470 73 N N -0.676 117.932 118.700 -0.152 0.000 2.166 73 N HA -0.066 4.674 4.740 -0.000 0.000 0.186 73 N C 1.680 177.240 175.510 0.084 0.000 1.019 73 N CA 0.889 53.930 53.050 -0.015 0.000 0.856 73 N CB -0.074 38.437 38.487 0.040 0.000 0.993 73 N HN 0.237 nan 8.380 nan 0.000 0.426 74 L N -0.316 121.004 121.223 0.162 0.000 2.131 74 L HA 0.023 4.363 4.340 -0.000 0.000 0.206 74 L C 2.587 179.563 176.870 0.177 0.000 1.087 74 L CA 0.550 55.556 54.840 0.276 0.000 0.767 74 L CB -0.370 41.886 42.059 0.328 0.000 0.917 74 L HN 0.204 nan 8.230 nan 0.000 0.441 75 R N 0.619 121.023 120.500 -0.160 0.000 2.083 75 R HA -0.168 4.172 4.340 -0.000 0.000 0.237 75 R C 2.473 178.621 176.300 -0.253 0.000 1.137 75 R CA 1.540 57.261 56.100 -0.631 0.000 0.951 75 R CB -0.055 29.795 30.300 -0.750 0.000 0.851 75 R HN 0.270 nan 8.270 nan 0.000 0.434 76 R N -0.775 119.647 120.500 -0.130 0.000 2.081 76 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 76 R C 2.401 178.696 176.300 -0.009 0.000 1.131 76 R CA 1.347 57.410 56.100 -0.063 0.000 0.960 76 R CB -0.548 29.726 30.300 -0.043 0.000 0.856 76 R HN 0.391 nan 8.270 nan 0.000 0.436 77 G N 0.114 108.935 108.800 0.034 0.000 2.422 77 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 77 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 77 G C 1.464 176.389 174.900 0.042 0.000 1.146 77 G CA 0.874 46.009 45.100 0.058 0.000 0.769 77 G HN 0.465 nan 8.290 nan 0.000 0.547 78 G N 0.848 109.669 108.800 0.035 0.000 2.402 78 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.216 78 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.216 78 G C 1.757 176.688 174.900 0.051 0.000 1.162 78 G CA 0.641 45.713 45.100 -0.046 0.000 0.777 78 G HN 0.431 nan 8.290 nan 0.000 0.539 79 I N 0.204 120.788 120.570 0.024 0.000 2.286 79 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 79 I C 2.818 178.970 176.117 0.058 0.000 1.115 79 I CA 1.369 62.692 61.300 0.039 0.000 1.392 79 I CB -0.065 37.925 38.000 -0.016 0.000 1.065 79 I HN 0.198 nan 8.210 nan 0.000 0.418 80 Q N 0.759 120.589 119.800 0.049 0.000 2.084 80 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 80 Q C 2.059 178.089 176.000 0.051 0.000 0.978 80 Q CA 1.932 57.761 55.803 0.043 0.000 0.844 80 Q CB -0.417 28.348 28.738 0.044 0.000 0.898 80 Q HN 0.480 nan 8.270 nan 0.000 0.426 81 F N 0.163 120.079 119.950 -0.057 0.000 2.113 81 F HA -0.037 4.490 4.527 -0.000 0.000 0.297 81 F C 1.944 177.699 175.800 -0.076 0.000 1.103 81 F CA 1.585 59.540 58.000 -0.075 0.000 1.248 81 F CB -0.731 38.186 39.000 -0.139 0.000 0.999 81 F HN 0.143 nan 8.300 nan 0.000 0.475 82 A N 0.063 122.845 122.820 -0.063 0.000 1.902 82 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 82 A C 1.948 179.412 177.584 -0.201 0.000 1.181 82 A CA 2.093 53.996 52.037 -0.222 0.000 0.623 82 A CB -1.065 17.911 19.000 -0.041 0.000 0.818 82 A HN 0.462 nan 8.150 nan 0.000 0.443 83 D N -0.749 119.675 120.400 0.040 0.000 2.144 83 D HA -0.069 4.571 4.640 -0.000 0.000 0.200 83 D C 2.042 178.371 176.300 0.049 0.000 0.978 83 D CA 1.758 55.842 54.000 0.141 0.000 0.833 83 D CB -0.616 40.243 40.800 0.100 0.000 0.961 83 D HN 0.400 nan 8.370 nan 0.000 0.470 84 T N 0.973 115.492 114.554 -0.057 0.000 2.746 84 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 84 T C 1.939 176.592 174.700 -0.078 0.000 1.039 84 T CA 0.750 62.816 62.100 -0.057 0.000 1.142 84 T CB 0.141 68.948 68.868 -0.102 0.000 0.866 84 T HN 0.012 nan 8.240 nan 0.000 0.444 85 R N 0.779 121.123 120.500 -0.261 0.000 2.081 85 R HA 0.036 4.376 4.340 -0.000 0.000 0.235 85 R C 2.809 179.103 176.300 -0.009 0.000 1.131 85 R CA 1.452 57.438 56.100 -0.190 0.000 0.960 85 R CB -1.272 28.727 30.300 -0.503 0.000 0.856 85 R HN 0.500 nan 8.270 nan 0.000 0.436 86 G N -0.761 108.005 108.800 -0.057 0.000 2.443 86 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.219 86 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.219 86 G C 1.375 176.364 174.900 0.149 0.000 1.131 86 G CA 0.320 45.471 45.100 0.086 0.000 0.775 86 G HN 0.344 nan 8.290 nan 0.000 0.547 87 Y N 1.635 121.939 120.300 0.007 0.000 2.286 87 Y HA 0.290 4.840 4.550 -0.000 0.000 0.293 87 Y C 2.759 178.601 175.900 -0.098 0.000 1.124 87 Y CA 0.905 58.990 58.100 -0.024 0.000 1.178 87 Y CB -0.144 38.298 38.460 -0.030 0.000 1.010 87 Y HN 0.203 nan 8.280 nan 0.000 0.536 88 A N -1.344 121.351 122.820 -0.209 0.000 2.016 88 A HA 0.007 4.327 4.320 -0.000 0.000 0.217 88 A C 1.007 178.132 177.584 -0.766 0.000 1.162 88 A CA 1.258 52.997 52.037 -0.498 0.000 0.662 88 A CB -0.571 18.140 19.000 -0.481 0.000 0.812 88 A HN 0.549 nan 8.150 nan 0.000 0.450 89 Y N -0.227 120.000 120.300 -0.121 0.000 2.954 89 Y HA 0.395 4.945 4.550 -0.000 0.000 0.144 89 Y C -0.079 175.774 175.900 -0.079 0.000 0.882 89 Y CA -0.067 57.976 58.100 -0.096 0.000 1.796 89 Y CB 0.058 38.467 38.460 -0.085 0.000 1.228 89 Y HN 0.384 nan 8.280 nan 0.000 0.369 90 D N -2.095 118.391 120.400 0.144 0.000 2.615 90 D HA 0.325 4.965 4.640 -0.000 0.000 0.267 90 D C -0.049 176.325 176.300 0.123 0.000 1.236 90 D CA -0.821 53.231 54.000 0.087 0.000 0.839 90 D CB 0.983 41.823 40.800 0.066 0.000 1.380 90 D HN 0.016 nan 8.370 nan 0.000 0.433 91 R N -0.414 120.187 120.500 0.167 0.000 2.120 91 R HA -0.046 4.294 4.340 -0.000 0.000 0.234 91 R C 1.833 178.295 176.300 0.270 0.000 1.123 91 R CA 0.911 57.195 56.100 0.306 0.000 0.975 91 R CB -0.181 30.308 30.300 0.314 0.000 0.866 91 R HN 0.423 nan 8.270 nan 0.000 0.446 92 R N 1.168 121.765 120.500 0.161 0.000 2.285 92 R HA -0.134 4.206 4.340 -0.000 0.000 0.213 92 R C 1.335 177.678 176.300 0.071 0.000 1.068 92 R CA 1.331 57.500 56.100 0.115 0.000 1.004 92 R CB -0.069 30.220 30.300 -0.018 0.000 0.873 92 R HN 0.163 nan 8.270 nan 0.000 0.467 93 D N -0.781 119.637 120.400 0.030 0.000 2.224 93 D HA -0.073 4.567 4.640 -0.000 0.000 0.205 93 D C -0.178 176.081 176.300 -0.067 0.000 0.965 93 D CA 0.439 54.416 54.000 -0.039 0.000 0.852 93 D CB 0.350 41.113 40.800 -0.061 0.000 0.947 93 D HN -0.051 nan 8.370 nan 0.000 0.494 94 V N 1.444 121.293 119.914 -0.108 0.000 2.455 94 V HA 0.342 4.462 4.120 -0.000 0.000 0.273 94 V C 0.598 176.688 176.094 -0.006 0.000 1.045 94 V CA 0.284 62.474 62.300 -0.183 0.000 0.976 94 V CB 0.615 32.040 31.823 -0.663 0.000 0.993 94 V HN 0.358 nan 8.190 nan 0.000 0.475 95 T N 1.278 115.839 114.554 0.013 0.000 2.865 95 T HA 0.590 4.940 4.350 -0.000 0.000 0.294 95 T C 1.102 175.823 174.700 0.035 0.000 1.119 95 T CA -0.012 62.123 62.100 0.059 0.000 1.007 95 T CB 1.760 70.658 68.868 0.050 0.000 1.225 95 T HN 0.559 nan 8.240 nan 0.000 0.515 96 G N 0.328 109.164 108.800 0.059 0.000 2.421 96 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 96 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 96 G C 1.427 176.150 174.900 -0.294 0.000 1.171 96 G CA 0.935 46.043 45.100 0.014 0.000 0.775 96 G HN 0.948 nan 8.290 nan 0.000 0.543 97 R N 0.267 120.559 120.500 -0.347 0.000 2.081 97 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 97 R C 2.477 178.587 176.300 -0.316 0.000 1.131 97 R CA 1.913 57.682 56.100 -0.552 0.000 0.960 97 R CB -0.488 29.704 30.300 -0.180 0.000 0.856 97 R HN 0.509 nan 8.270 nan 0.000 0.436 98 Q N 0.559 120.262 119.800 -0.162 0.000 2.050 98 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 98 Q C 2.223 178.128 176.000 -0.158 0.000 0.980 98 Q CA 1.808 57.548 55.803 -0.106 0.000 0.840 98 Q CB -0.088 28.642 28.738 -0.013 0.000 0.898 98 Q HN 0.484 nan 8.270 nan 0.000 0.424 99 L N 0.174 121.318 121.223 -0.131 0.000 2.093 99 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 99 L C 2.455 179.209 176.870 -0.194 0.000 1.085 99 L CA 0.992 55.714 54.840 -0.195 0.000 0.755 99 L CB -0.383 41.653 42.059 -0.039 0.000 0.904 99 L HN 0.294 nan 8.230 nan 0.000 0.435 100 A N -0.340 122.380 122.820 -0.167 0.000 2.067 100 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 100 A C 2.016 179.529 177.584 -0.118 0.000 1.158 100 A CA 1.807 53.773 52.037 -0.118 0.000 0.661 100 A CB -0.536 18.212 19.000 -0.420 0.000 0.801 100 A HN 0.486 nan 8.150 nan 0.000 0.452 101 N N -0.030 118.556 118.700 -0.190 0.000 2.290 101 N HA -0.078 4.662 4.740 -0.000 0.000 0.179 101 N C 1.415 176.807 175.510 -0.196 0.000 1.016 101 N CA 1.519 54.474 53.050 -0.159 0.000 0.871 101 N CB -0.277 38.120 38.487 -0.151 0.000 0.987 101 N HN 0.114 nan 8.380 nan 0.000 0.431 102 V N 0.514 120.221 119.914 -0.345 0.000 2.407 102 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 102 V C 1.718 177.621 176.094 -0.318 0.000 1.055 102 V CA 1.413 63.409 62.300 -0.506 0.000 1.049 102 V CB -0.850 30.346 31.823 -1.045 0.000 0.662 102 V HN 0.277 nan 8.190 nan 0.000 0.455 103 Y N 0.566 120.759 120.300 -0.178 0.000 2.242 103 Y HA -0.072 4.477 4.550 -0.000 0.000 0.291 103 Y C 2.493 178.342 175.900 -0.085 0.000 1.137 103 Y CA 0.767 58.813 58.100 -0.090 0.000 1.181 103 Y CB -1.062 37.384 38.460 -0.022 0.000 0.989 103 Y HN 0.194 nan 8.280 nan 0.000 0.527 104 A N -0.172 122.681 122.820 0.055 0.000 1.898 104 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 104 A C 2.177 179.740 177.584 -0.034 0.000 1.181 104 A CA 1.462 53.493 52.037 -0.010 0.000 0.620 104 A CB -0.449 18.529 19.000 -0.037 0.000 0.819 104 A HN 0.370 nan 8.150 nan 0.000 0.442 105 Q N -0.442 119.322 119.800 -0.059 0.000 2.046 105 Q HA -0.120 4.220 4.340 -0.000 0.000 0.200 105 Q C 2.215 178.185 176.000 -0.049 0.000 0.975 105 Q CA 2.027 57.792 55.803 -0.064 0.000 0.836 105 Q CB -0.993 27.686 28.738 -0.098 0.000 0.896 105 Q HN 0.677 nan 8.270 nan 0.000 0.428 106 T N 2.226 116.750 114.554 -0.049 0.000 2.674 106 T HA -0.075 4.275 4.350 -0.000 0.000 0.265 106 T C 2.149 176.821 174.700 -0.046 0.000 1.039 106 T CA 0.859 62.935 62.100 -0.040 0.000 1.150 106 T CB -0.302 68.564 68.868 -0.004 0.000 0.864 106 T HN 0.128 nan 8.240 nan 0.000 0.427 107 L N 0.708 121.926 121.223 -0.008 0.000 2.083 107 L HA -0.006 4.334 4.340 -0.000 0.000 0.209 107 L C 3.012 179.897 176.870 0.025 0.000 1.083 107 L CA 1.282 56.116 54.840 -0.011 0.000 0.752 107 L CB -0.940 41.133 42.059 0.023 0.000 0.899 107 L HN 0.386 nan 8.230 nan 0.000 0.433 108 G N -0.939 107.864 108.800 0.006 0.000 2.418 108 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 108 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 108 G C 1.570 176.522 174.900 0.087 0.000 1.158 108 G CA 1.296 46.418 45.100 0.036 0.000 0.771 108 G HN 0.278 nan 8.290 nan 0.000 0.545 109 T N 1.153 115.724 114.554 0.028 0.000 2.821 109 T HA 0.007 4.357 4.350 -0.000 0.000 0.267 109 T C 2.388 177.094 174.700 0.010 0.000 1.046 109 T CA 0.781 62.889 62.100 0.014 0.000 1.139 109 T CB -0.098 68.758 68.868 -0.018 0.000 0.871 109 T HN 0.243 nan 8.240 nan 0.000 0.454 110 I N 0.289 120.844 120.570 -0.025 0.000 2.179 110 I HA -0.115 4.055 4.170 -0.000 0.000 0.242 110 I C 2.077 178.222 176.117 0.046 0.000 1.088 110 I CA 1.253 62.510 61.300 -0.071 0.000 1.357 110 I CB -0.352 37.467 38.000 -0.303 0.000 1.051 110 I HN 0.143 nan 8.210 nan 0.000 0.409 111 F N 1.133 121.072 119.950 -0.019 0.000 2.202 111 F HA -0.252 4.275 4.527 -0.000 0.000 0.301 111 F C 2.339 178.157 175.800 0.030 0.000 1.082 111 F CA 1.821 59.846 58.000 0.042 0.000 1.313 111 F CB -0.212 38.831 39.000 0.072 0.000 1.024 111 F HN -0.053 nan 8.300 nan 0.000 0.495 112 T N -1.403 113.196 114.554 0.074 0.000 3.004 112 T HA -0.002 4.348 4.350 -0.000 0.000 0.243 112 T C 1.452 176.130 174.700 -0.037 0.000 1.020 112 T CA 0.924 63.024 62.100 -0.001 0.000 1.145 112 T CB 0.089 69.010 68.868 0.088 0.000 0.876 112 T HN 0.042 nan 8.240 nan 0.000 0.449 113 E N 0.585 120.776 120.200 -0.015 0.000 2.452 113 E HA 0.202 4.552 4.350 -0.000 0.000 0.197 113 E C 0.548 177.133 176.600 -0.024 0.000 1.022 113 E CA 0.174 56.562 56.400 -0.020 0.000 0.890 113 E CB 0.455 30.149 29.700 -0.009 0.000 0.918 113 E HN 0.422 nan 8.360 nan 0.000 0.496 114 Q N -0.871 118.913 119.800 -0.028 0.000 2.235 114 Q HA 0.468 4.808 4.340 -0.000 0.000 0.256 114 Q C 0.665 176.653 176.000 -0.020 0.000 0.951 114 Q CA -0.094 55.702 55.803 -0.012 0.000 0.890 114 Q CB 1.718 30.459 28.738 0.005 0.000 1.279 114 Q HN 0.154 nan 8.270 nan 0.000 0.444 115 A N 2.717 125.534 122.820 -0.005 0.000 1.948 115 A HA -0.157 4.162 4.320 -0.000 0.000 0.220 115 A C 0.733 178.310 177.584 -0.012 0.000 1.177 115 A CA 1.578 53.607 52.037 -0.013 0.000 0.636 115 A CB 0.096 19.095 19.000 -0.001 0.000 0.815 115 A HN 0.526 nan 8.150 nan 0.000 0.449 116 K N 0.224 120.640 120.400 0.027 0.000 2.463 116 K HA 0.377 4.697 4.320 -0.000 0.000 0.255 116 K C -3.044 173.625 176.600 0.115 0.000 0.942 116 K CA -2.440 53.874 56.287 0.046 0.000 0.814 116 K CB 1.980 34.515 32.500 0.058 0.000 1.122 116 K HN 0.033 nan 8.250 nan 0.000 0.425 117 P HA -0.017 nan 4.420 nan 0.000 0.272 117 P C -0.871 176.644 177.300 0.359 0.000 1.240 117 P CA -0.211 63.027 63.100 0.230 0.000 0.791 117 P CB 0.412 32.272 31.700 0.267 0.000 0.978 118 Y N 0.317 120.719 120.300 0.169 0.000 2.335 118 Y HA 0.098 4.647 4.550 -0.000 0.000 0.331 118 Y C 1.268 177.250 175.900 0.137 0.000 1.094 118 Y CA -0.355 57.824 58.100 0.132 0.000 1.253 118 Y CB 0.123 38.665 38.460 0.137 0.000 1.203 118 Y HN 0.374 nan 8.280 nan 0.000 0.508 119 E N 3.273 123.574 120.200 0.168 0.000 2.110 119 E HA 0.306 4.656 4.350 -0.000 0.000 0.300 119 E C -0.725 175.966 176.600 0.152 0.000 1.278 119 E CA -0.279 56.186 56.400 0.109 0.000 1.365 119 E CB -0.051 29.674 29.700 0.041 0.000 1.283 119 E HN 0.389 nan 8.360 nan 0.000 0.490 120 V N -2.038 118.009 119.914 0.223 0.000 3.114 120 V HA 0.578 4.698 4.120 -0.000 0.000 0.308 120 V C -0.724 175.467 176.094 0.162 0.000 1.168 120 V CA -1.022 61.404 62.300 0.209 0.000 1.015 120 V CB 2.509 34.489 31.823 0.261 0.000 1.050 120 V HN 0.201 nan 8.190 nan 0.000 0.433 121 E N 1.351 121.582 120.200 0.052 0.000 2.275 121 E HA 0.661 5.010 4.350 -0.000 0.000 0.270 121 E C -2.135 174.371 176.600 -0.156 0.000 0.882 121 E CA -0.711 55.682 56.400 -0.012 0.000 0.758 121 E CB 2.236 31.941 29.700 0.009 0.000 1.195 121 E HN 0.661 nan 8.360 nan 0.000 0.419 122 L N 2.412 123.518 121.223 -0.196 0.000 2.354 122 L HA 0.501 4.841 4.340 -0.000 0.000 0.269 122 L C -0.842 175.866 176.870 -0.270 0.000 1.005 122 L CA -0.835 53.781 54.840 -0.375 0.000 0.819 122 L CB 1.698 43.491 42.059 -0.444 0.000 1.311 122 L HN 0.642 nan 8.230 nan 0.000 0.423 123 C N 3.268 122.363 119.300 -0.341 0.000 2.396 123 C HA 0.843 5.303 4.460 -0.000 0.000 0.321 123 C C -0.722 174.249 174.990 -0.031 0.000 1.233 123 C CA -0.487 58.470 59.018 -0.101 0.000 1.440 123 C CB 0.738 28.487 27.740 0.015 0.000 2.110 123 C HN 0.522 nan 8.230 nan 0.000 0.473 124 V N 6.009 126.015 119.914 0.154 0.000 2.409 124 V HA 0.793 4.913 4.120 -0.000 0.000 0.291 124 V C 0.498 176.813 176.094 0.368 0.000 1.020 124 V CA -0.030 62.435 62.300 0.275 0.000 0.848 124 V CB 1.279 33.265 31.823 0.272 0.000 0.990 124 V HN 1.145 nan 8.190 nan 0.000 0.430 125 A N 4.232 127.302 122.820 0.417 0.000 2.355 125 A HA 0.906 5.226 4.320 -0.000 0.000 0.324 125 A C -0.626 177.150 177.584 0.319 0.000 1.117 125 A CA -0.620 51.632 52.037 0.358 0.000 0.785 125 A CB 1.663 20.845 19.000 0.304 0.000 1.254 125 A HN 0.809 nan 8.150 nan 0.000 0.453 126 E N 0.798 121.143 120.200 0.241 0.000 2.275 126 E HA 0.563 4.913 4.350 -0.000 0.000 0.270 126 E C -1.095 175.578 176.600 0.122 0.000 0.882 126 E CA -0.689 55.826 56.400 0.191 0.000 0.758 126 E CB 2.008 31.826 29.700 0.198 0.000 1.195 126 E HN 0.794 nan 8.360 nan 0.000 0.419 127 V N 0.539 120.506 119.914 0.088 0.000 3.177 127 V HA 0.921 5.041 4.120 -0.000 0.000 0.319 127 V C 0.239 176.347 176.094 0.022 0.000 1.125 127 V CA -0.587 61.739 62.300 0.043 0.000 1.029 127 V CB 1.202 33.042 31.823 0.028 0.000 1.119 127 V HN 0.809 nan 8.190 nan 0.000 0.452 128 A N -0.006 122.830 122.820 0.026 0.000 2.406 128 A HA 0.491 4.811 4.320 -0.000 0.000 0.243 128 A C 0.061 177.666 177.584 0.035 0.000 1.082 128 A CA -0.046 52.026 52.037 0.057 0.000 0.786 128 A CB -0.613 18.421 19.000 0.057 0.000 1.029 128 A HN 1.062 nan 8.150 nan 0.000 0.495 129 H N -0.976 118.148 119.070 0.088 0.000 2.679 129 H HA 0.250 4.806 4.556 -0.000 0.000 0.369 129 H C -0.269 175.140 175.328 0.135 0.000 1.178 129 H CA 0.906 57.025 56.048 0.119 0.000 1.419 129 H CB 0.174 29.999 29.762 0.106 0.000 1.458 129 H HN 0.628 nan 8.280 nan 0.000 0.605 130 Y N 0.971 121.355 120.300 0.140 0.000 2.810 130 Y HA 0.086 4.636 4.550 -0.000 0.000 0.332 130 Y C 1.430 177.377 175.900 0.078 0.000 1.243 130 Y CA 1.332 59.482 58.100 0.084 0.000 1.537 130 Y CB -0.154 38.349 38.460 0.071 0.000 1.265 130 Y HN 0.904 nan 8.280 nan 0.000 0.572 131 G N 3.676 112.167 108.800 -0.515 0.000 2.155 131 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.257 131 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.257 131 G C 0.007 174.813 174.900 -0.158 0.000 0.983 131 G CA 0.338 45.182 45.100 -0.427 0.000 0.676 131 G HN 0.632 nan 8.290 nan 0.000 0.528 132 E N -0.058 120.102 120.200 -0.066 0.000 2.235 132 E HA 0.628 4.978 4.350 -0.000 0.000 0.265 132 E C -0.146 176.446 176.600 -0.013 0.000 0.940 132 E CA -0.196 56.198 56.400 -0.010 0.000 0.819 132 E CB 1.309 31.044 29.700 0.057 0.000 1.206 132 E HN 0.300 nan 8.360 nan 0.000 0.409 133 T N -0.165 114.386 114.554 -0.005 0.000 2.912 133 T HA 0.526 4.876 4.350 -0.000 0.000 0.326 133 T C -0.514 174.191 174.700 0.008 0.000 1.080 133 T CA -0.909 61.186 62.100 -0.007 0.000 1.000 133 T CB 0.684 69.541 68.868 -0.017 0.000 1.008 133 T HN 0.319 nan 8.240 nan 0.000 0.473 134 K N 2.429 122.839 120.400 0.016 0.000 2.501 134 K HA 0.466 4.785 4.320 -0.000 0.000 0.252 134 K C -0.628 175.981 176.600 0.015 0.000 0.934 134 K CA -0.861 55.441 56.287 0.025 0.000 0.797 134 K CB 2.063 34.594 32.500 0.052 0.000 1.270 134 K HN 0.492 nan 8.250 nan 0.000 0.431 135 R N 3.143 123.649 120.500 0.010 0.000 2.491 135 R HA 0.184 4.524 4.340 -0.000 0.000 0.283 135 R C -2.247 174.055 176.300 0.003 0.000 1.072 135 R CA -1.527 54.575 56.100 0.003 0.000 1.048 135 R CB 0.223 30.522 30.300 -0.002 0.000 0.983 135 R HN 0.392 nan 8.270 nan 0.000 0.450 136 P HA -0.077 nan 4.420 nan 0.000 0.265 136 P C -0.935 176.355 177.300 -0.016 0.000 1.187 136 P CA 0.505 63.606 63.100 0.001 0.000 0.766 136 P CB 0.557 32.251 31.700 -0.010 0.000 0.820 137 E N 2.110 122.318 120.200 0.013 0.000 2.171 137 E HA 0.484 4.834 4.350 -0.000 0.000 0.271 137 E C -0.957 175.614 176.600 -0.048 0.000 0.916 137 E CA -0.707 55.663 56.400 -0.050 0.000 0.774 137 E CB 1.249 31.002 29.700 0.088 0.000 1.128 137 E HN 0.210 nan 8.360 nan 0.000 0.403 138 L N 3.165 124.233 121.223 -0.258 0.000 2.385 138 L HA 0.426 4.766 4.340 -0.000 0.000 0.273 138 L C -1.333 175.335 176.870 -0.336 0.000 0.990 138 L CA -0.519 54.233 54.840 -0.147 0.000 0.821 138 L CB 0.907 42.893 42.059 -0.121 0.000 1.279 138 L HN 0.476 nan 8.230 nan 0.000 0.412 139 Y N 1.704 122.009 120.300 0.007 0.000 2.485 139 Y HA 0.675 5.225 4.550 -0.000 0.000 0.345 139 Y C -0.082 175.805 175.900 -0.021 0.000 0.998 139 Y CA -0.854 57.240 58.100 -0.010 0.000 1.059 139 Y CB 2.013 40.482 38.460 0.016 0.000 1.234 139 Y HN 0.412 nan 8.280 nan 0.000 0.461 140 R N 3.002 123.561 120.500 0.097 0.000 2.393 140 R HA 0.690 5.030 4.340 -0.000 0.000 0.315 140 R C -2.069 174.236 176.300 0.009 0.000 0.952 140 R CA -0.678 55.432 56.100 0.016 0.000 0.842 140 R CB 0.649 30.931 30.300 -0.029 0.000 1.163 140 R HN 0.727 nan 8.270 nan 0.000 0.450 141 I N 3.668 124.223 120.570 -0.025 0.000 2.406 141 I HA 0.251 4.421 4.170 -0.000 0.000 0.290 141 I C 0.487 176.555 176.117 -0.081 0.000 0.999 141 I CA -0.367 60.908 61.300 -0.043 0.000 1.124 141 I CB 2.050 40.043 38.000 -0.013 0.000 1.289 141 I HN 0.633 nan 8.210 nan 0.000 0.441 142 T N 1.354 115.828 114.554 -0.134 0.000 2.936 142 T HA 0.329 4.679 4.350 -0.000 0.000 0.282 142 T C 1.241 175.809 174.700 -0.220 0.000 1.003 142 T CA -0.448 61.537 62.100 -0.193 0.000 1.005 142 T CB 0.630 69.275 68.868 -0.373 0.000 1.097 142 T HN 0.612 nan 8.240 nan 0.000 0.532 143 Y N 0.605 120.877 120.300 -0.048 0.000 2.283 143 Y HA -0.157 4.393 4.550 -0.000 0.000 0.285 143 Y C 1.654 177.471 175.900 -0.138 0.000 1.176 143 Y CA 1.605 59.699 58.100 -0.009 0.000 1.229 143 Y CB -0.944 37.556 38.460 0.067 0.000 0.975 143 Y HN 0.681 nan 8.280 nan 0.000 0.537 144 D N -0.864 119.099 120.400 -0.727 0.000 2.360 144 D HA 0.166 4.806 4.640 -0.000 0.000 0.210 144 D C 1.697 177.724 176.300 -0.455 0.000 1.047 144 D CA 0.602 54.046 54.000 -0.927 0.000 0.854 144 D CB 0.133 40.111 40.800 -1.370 0.000 0.936 144 D HN 0.549 nan 8.370 nan 0.000 0.514 145 G N -0.056 108.566 108.800 -0.297 0.000 2.144 145 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 145 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 145 G C 0.009 174.811 174.900 -0.163 0.000 0.988 145 G CA 0.052 45.053 45.100 -0.164 0.000 0.659 145 G HN 0.345 nan 8.290 nan 0.000 0.522 146 S N 0.041 115.604 115.700 -0.228 0.000 2.523 146 S HA 0.638 5.108 4.470 -0.000 0.000 0.275 146 S C 0.184 174.713 174.600 -0.119 0.000 1.281 146 S CA -0.207 57.886 58.200 -0.178 0.000 1.050 146 S CB 1.639 64.704 63.200 -0.226 0.000 0.937 146 S HN 0.692 nan 8.310 nan 0.000 0.492 147 I N 2.721 123.250 120.570 -0.067 0.000 2.433 147 I HA 0.710 4.880 4.170 -0.000 0.000 0.292 147 I C -0.675 175.442 176.117 -0.001 0.000 1.001 147 I CA -0.725 60.568 61.300 -0.012 0.000 1.119 147 I CB 1.109 39.119 38.000 0.016 0.000 1.289 147 I HN 0.660 nan 8.210 nan 0.000 0.438 148 A N 5.537 128.363 122.820 0.010 0.000 2.343 148 A HA 0.430 4.749 4.320 -0.000 0.000 0.308 148 A C -1.227 176.329 177.584 -0.046 0.000 1.092 148 A CA -0.590 51.430 52.037 -0.028 0.000 0.751 148 A CB 1.161 20.122 19.000 -0.065 0.000 1.203 148 A HN 0.695 nan 8.150 nan 0.000 0.452 149 D N 2.388 122.724 120.400 -0.106 0.000 2.411 149 D HA 0.241 4.881 4.640 -0.000 0.000 0.225 149 D C -0.505 175.621 176.300 -0.291 0.000 1.156 149 D CA 0.141 53.972 54.000 -0.281 0.000 0.874 149 D CB 0.629 41.294 40.800 -0.225 0.000 1.034 149 D HN 0.398 nan 8.370 nan 0.000 0.502 150 E N 4.426 124.425 120.200 -0.335 0.000 2.197 150 E HA 0.208 4.558 4.350 -0.000 0.000 0.281 150 E C -1.587 174.785 176.600 -0.380 0.000 0.995 150 E CA -1.755 54.442 56.400 -0.338 0.000 0.808 150 E CB 1.924 31.435 29.700 -0.315 0.000 1.093 150 E HN 0.374 nan 8.360 nan 0.000 0.394 151 P HA 0.034 nan 4.420 nan 0.000 0.234 151 P C 0.463 177.485 177.300 -0.462 0.000 1.175 151 P CA 0.983 63.792 63.100 -0.484 0.000 0.801 151 P CB 0.583 31.921 31.700 -0.603 0.000 0.891 152 H N -1.306 117.586 119.070 -0.296 0.000 2.408 152 H HA 0.278 4.834 4.556 -0.000 0.000 0.271 152 H C 0.416 175.550 175.328 -0.323 0.000 0.957 152 H CA -0.066 55.810 56.048 -0.287 0.000 1.170 152 H CB 0.328 29.916 29.762 -0.291 0.000 1.458 152 H HN 0.091 nan 8.280 nan 0.000 0.491 153 F N -1.072 118.768 119.950 -0.182 0.000 2.686 153 F HA 0.675 5.202 4.527 -0.000 0.000 0.311 153 F C -1.783 173.940 175.800 -0.127 0.000 1.128 153 F CA -1.489 56.390 58.000 -0.201 0.000 0.946 153 F CB 1.235 40.063 39.000 -0.286 0.000 1.336 153 F HN -0.314 nan 8.300 nan 0.000 0.457 154 V N 1.886 121.878 119.914 0.130 0.000 2.760 154 V HA 0.716 4.836 4.120 -0.000 0.000 0.309 154 V C -1.130 175.046 176.094 0.137 0.000 1.077 154 V CA -0.814 61.531 62.300 0.075 0.000 0.910 154 V CB 1.916 33.750 31.823 0.017 0.000 1.008 154 V HN 0.803 nan 8.190 nan 0.000 0.424 155 V N 5.669 125.656 119.914 0.122 0.000 2.531 155 V HA 0.630 4.750 4.120 -0.000 0.000 0.301 155 V C -0.332 175.788 176.094 0.043 0.000 1.034 155 V CA -0.333 62.017 62.300 0.083 0.000 0.865 155 V CB 1.734 33.613 31.823 0.093 0.000 0.995 155 V HN 0.883 nan 8.190 nan 0.000 0.424 156 M N 2.881 122.493 119.600 0.019 0.000 2.518 156 M HA 0.801 5.281 4.480 -0.000 0.000 0.300 156 M C 0.274 176.575 176.300 0.002 0.000 1.175 156 M CA -0.303 54.997 55.300 0.000 0.000 0.890 156 M CB 2.438 35.013 32.600 -0.041 0.000 1.710 156 M HN 0.934 nan 8.290 nan 0.000 0.453 157 G N 0.928 109.738 108.800 0.015 0.000 2.731 157 G HA2 0.298 4.258 3.960 -0.000 0.000 0.686 157 G HA3 0.298 4.258 3.960 -0.000 0.000 0.686 157 G C 0.124 175.041 174.900 0.028 0.000 1.395 157 G CA -0.124 44.991 45.100 0.025 0.000 0.870 157 G HN 1.644 nan 8.290 nan 0.000 0.591 158 G N -0.141 108.679 108.800 0.032 0.000 2.547 158 G HA2 0.266 4.226 3.960 -0.000 0.000 0.271 158 G HA3 0.266 4.226 3.960 -0.000 0.000 0.271 158 G C 0.700 175.615 174.900 0.026 0.000 1.209 158 G CA 1.287 46.403 45.100 0.028 0.000 0.959 158 G HN 2.843 nan 8.290 nan 0.000 0.563 159 T N -1.677 112.889 114.554 0.021 0.000 2.891 159 T HA 0.550 4.900 4.350 -0.000 0.000 0.315 159 T C 1.579 176.291 174.700 0.020 0.000 1.054 159 T CA 0.826 62.938 62.100 0.020 0.000 0.958 159 T CB 0.830 69.707 68.868 0.015 0.000 1.008 159 T HN 1.563 nan 8.240 nan 0.000 0.521 160 T N 1.041 115.611 114.554 0.027 0.000 2.812 160 T HA -0.110 4.240 4.350 -0.000 0.000 0.264 160 T C 1.524 176.242 174.700 0.030 0.000 1.042 160 T CA 0.843 62.962 62.100 0.030 0.000 1.140 160 T CB -0.420 68.472 68.868 0.040 0.000 0.870 160 T HN 0.551 nan 8.240 nan 0.000 0.445 161 E N 2.290 122.507 120.200 0.029 0.000 2.070 161 E HA -0.083 4.267 4.350 -0.000 0.000 0.197 161 E C -0.232 176.379 176.600 0.018 0.000 1.004 161 E CA 1.936 58.353 56.400 0.028 0.000 0.805 161 E CB -0.845 28.871 29.700 0.026 0.000 0.744 161 E HN 0.552 nan 8.360 nan 0.000 0.451 162 P HA -0.093 nan 4.420 nan 0.000 0.220 162 P C 1.221 178.511 177.300 -0.017 0.000 1.152 162 P CA 1.175 64.274 63.100 -0.002 0.000 0.812 162 P CB 0.044 31.743 31.700 -0.002 0.000 0.792 163 I N 0.025 120.584 120.570 -0.019 0.000 2.353 163 I HA -0.147 4.023 4.170 -0.000 0.000 0.248 163 I C 2.624 178.690 176.117 -0.085 0.000 1.119 163 I CA 1.202 62.475 61.300 -0.045 0.000 1.417 163 I CB -0.962 37.018 38.000 -0.034 0.000 1.078 163 I HN -0.109 nan 8.210 nan 0.000 0.421 164 A N 1.515 124.311 122.820 -0.040 0.000 1.902 164 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 164 A C 2.031 179.570 177.584 -0.075 0.000 1.181 164 A CA 2.250 54.268 52.037 -0.032 0.000 0.623 164 A CB -1.020 18.051 19.000 0.119 0.000 0.818 164 A HN 0.476 nan 8.150 nan 0.000 0.443 165 N N 0.124 118.809 118.700 -0.025 0.000 2.166 165 N HA -0.027 4.713 4.740 -0.000 0.000 0.186 165 N C 1.813 177.288 175.510 -0.058 0.000 1.019 165 N CA 1.154 54.194 53.050 -0.018 0.000 0.856 165 N CB -0.258 38.230 38.487 0.002 0.000 0.993 165 N HN 0.485 nan 8.380 nan 0.000 0.426 166 A N 0.666 123.439 122.820 -0.079 0.000 2.015 166 A HA -0.023 4.296 4.320 -0.000 0.000 0.219 166 A C 2.045 179.550 177.584 -0.131 0.000 1.163 166 A CA 0.825 52.811 52.037 -0.084 0.000 0.646 166 A CB -0.458 18.501 19.000 -0.070 0.000 0.806 166 A HN 0.200 nan 8.150 nan 0.000 0.448 167 L N -1.328 119.749 121.223 -0.244 0.000 2.109 167 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 167 L C 2.548 179.263 176.870 -0.258 0.000 1.086 167 L CA 1.554 56.171 54.840 -0.372 0.000 0.760 167 L CB -0.316 41.232 42.059 -0.852 0.000 0.910 167 L HN 0.299 nan 8.230 nan 0.000 0.437 168 K N 0.263 120.546 120.400 -0.195 0.000 2.063 168 K HA -0.231 4.089 4.320 -0.000 0.000 0.208 168 K C 2.157 178.769 176.600 0.020 0.000 1.048 168 K CA 1.309 57.600 56.287 0.007 0.000 0.928 168 K CB -0.079 32.461 32.500 0.067 0.000 0.713 168 K HN 0.089 nan 8.250 nan 0.000 0.442 169 E N 0.020 120.210 120.200 -0.016 0.000 2.072 169 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 169 E C 1.018 177.610 176.600 -0.014 0.000 0.985 169 E CA 1.604 57.998 56.400 -0.011 0.000 0.801 169 E CB 0.027 29.715 29.700 -0.019 0.000 0.750 169 E HN 0.368 nan 8.360 nan 0.000 0.452 170 S N -0.730 114.957 115.700 -0.023 0.000 2.568 170 S HA 0.061 4.531 4.470 -0.000 0.000 0.232 170 S C 0.145 174.757 174.600 0.020 0.000 0.975 170 S CA -0.733 57.456 58.200 -0.018 0.000 0.949 170 S CB -0.340 62.841 63.200 -0.031 0.000 0.829 170 S HN 0.193 nan 8.310 nan 0.000 0.479 171 Y N 2.743 122.981 120.300 -0.104 0.000 2.336 171 Y HA 0.612 5.162 4.550 -0.000 0.000 0.335 171 Y C -0.189 175.675 175.900 -0.059 0.000 1.046 171 Y CA -1.312 56.737 58.100 -0.085 0.000 1.198 171 Y CB 0.616 39.028 38.460 -0.081 0.000 1.182 171 Y HN 0.319 nan 8.280 nan 0.000 0.502 172 A N 6.491 128.867 122.820 -0.740 0.000 2.343 172 A HA 0.419 4.739 4.320 -0.000 0.000 0.308 172 A C -0.646 176.397 177.584 -0.901 0.000 1.092 172 A CA -0.876 50.753 52.037 -0.680 0.000 0.751 172 A CB 0.648 19.471 19.000 -0.294 0.000 1.203 172 A HN 0.815 nan 8.150 nan 0.000 0.452 173 E N 1.704 121.453 120.200 -0.751 0.000 2.398 173 E HA 0.061 4.411 4.350 -0.000 0.000 0.263 173 E C -0.112 176.390 176.600 -0.163 0.000 1.046 173 E CA -0.034 56.136 56.400 -0.384 0.000 0.908 173 E CB 0.255 29.844 29.700 -0.185 0.000 0.963 173 E HN 0.746 nan 8.360 nan 0.000 0.431 174 N N -0.551 118.128 118.700 -0.035 0.000 2.741 174 N HA -0.210 4.530 4.740 -0.000 0.000 0.250 174 N C -0.637 174.880 175.510 0.011 0.000 1.115 174 N CA 0.512 53.559 53.050 -0.004 0.000 0.724 174 N CB -0.997 37.477 38.487 -0.022 0.000 1.090 174 N HN 0.473 nan 8.380 nan 0.000 0.558 175 A N 1.018 123.851 122.820 0.022 0.000 2.388 175 A HA 0.482 4.802 4.320 -0.000 0.000 0.257 175 A C 1.048 178.711 177.584 0.132 0.000 1.095 175 A CA 0.254 52.310 52.037 0.032 0.000 0.791 175 A CB 0.594 19.588 19.000 -0.010 0.000 1.029 175 A HN 0.446 nan 8.150 nan 0.000 0.489 176 S N 1.737 117.490 115.700 0.087 0.000 2.587 176 S HA 0.113 4.582 4.470 -0.000 0.000 0.260 176 S C 1.183 175.820 174.600 0.062 0.000 1.353 176 S CA 0.206 58.478 58.200 0.119 0.000 0.995 176 S CB 0.183 63.416 63.200 0.055 0.000 0.912 176 S HN 1.234 nan 8.310 nan 0.000 0.568 177 L N 1.912 123.153 121.223 0.030 0.000 1.990 177 L HA -0.077 4.263 4.340 -0.000 0.000 0.213 177 L C 2.591 179.344 176.870 -0.195 0.000 1.072 177 L CA 2.716 57.405 54.840 -0.252 0.000 0.755 177 L CB -1.886 40.098 42.059 -0.125 0.000 0.889 177 L HN 0.992 nan 8.230 nan 0.000 0.432 178 T N -0.758 113.744 114.554 -0.087 0.000 2.720 178 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 178 T C 1.639 176.301 174.700 -0.064 0.000 1.037 178 T CA 1.603 63.663 62.100 -0.067 0.000 1.144 178 T CB -0.446 68.401 68.868 -0.034 0.000 0.864 178 T HN 0.470 nan 8.240 nan 0.000 0.444 179 D N 1.180 121.550 120.400 -0.050 0.000 2.097 179 D HA -0.018 4.622 4.640 -0.000 0.000 0.197 179 D C 2.502 178.774 176.300 -0.048 0.000 0.984 179 D CA 1.244 55.220 54.000 -0.040 0.000 0.826 179 D CB -0.158 40.628 40.800 -0.025 0.000 0.973 179 D HN 0.397 nan 8.370 nan 0.000 0.460 180 A N 1.189 123.968 122.820 -0.068 0.000 1.933 180 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 180 A C 2.157 179.685 177.584 -0.093 0.000 1.175 180 A CA 0.920 52.918 52.037 -0.065 0.000 0.628 180 A CB -0.630 18.289 19.000 -0.134 0.000 0.814 180 A HN 0.203 nan 8.150 nan 0.000 0.444 181 L N -0.107 121.037 121.223 -0.132 0.000 2.017 181 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 181 L C 2.459 179.290 176.870 -0.065 0.000 1.073 181 L CA 2.012 56.788 54.840 -0.106 0.000 0.745 181 L CB -0.632 41.360 42.059 -0.111 0.000 0.894 181 L HN 0.354 nan 8.230 nan 0.000 0.432 182 R N -0.596 119.871 120.500 -0.055 0.000 2.081 182 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 182 R C 2.300 178.577 176.300 -0.038 0.000 1.131 182 R CA 1.833 57.909 56.100 -0.041 0.000 0.960 182 R CB -0.506 29.773 30.300 -0.036 0.000 0.856 182 R HN 0.408 nan 8.270 nan 0.000 0.436 183 I N 0.442 120.991 120.570 -0.035 0.000 2.361 183 I HA -0.251 3.919 4.170 -0.000 0.000 0.251 183 I C 2.489 178.578 176.117 -0.047 0.000 1.133 183 I CA 1.148 62.429 61.300 -0.031 0.000 1.413 183 I CB -0.265 37.735 38.000 0.000 0.000 1.073 183 I HN 0.210 nan 8.210 nan 0.000 0.424 184 A N 0.212 123.004 122.820 -0.047 0.000 1.874 184 A HA -0.069 4.251 4.320 -0.000 0.000 0.214 184 A C 2.368 179.924 177.584 -0.046 0.000 1.189 184 A CA 1.050 53.054 52.037 -0.055 0.000 0.615 184 A CB -0.767 18.204 19.000 -0.048 0.000 0.830 184 A HN 0.185 nan 8.150 nan 0.000 0.443 185 V N 0.194 120.085 119.914 -0.037 0.000 2.407 185 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 185 V C 3.016 179.092 176.094 -0.029 0.000 1.055 185 V CA 1.833 64.116 62.300 -0.028 0.000 1.049 185 V CB -1.228 30.580 31.823 -0.025 0.000 0.662 185 V HN 0.588 nan 8.190 nan 0.000 0.455 186 A N 0.103 122.903 122.820 -0.035 0.000 1.902 186 A HA -0.096 4.223 4.320 -0.000 0.000 0.217 186 A C 2.427 179.988 177.584 -0.040 0.000 1.181 186 A CA 2.041 54.057 52.037 -0.034 0.000 0.623 186 A CB -0.721 18.258 19.000 -0.035 0.000 0.818 186 A HN 0.560 nan 8.150 nan 0.000 0.443 187 A N -0.380 122.407 122.820 -0.054 0.000 1.898 187 A HA 0.010 4.330 4.320 -0.000 0.000 0.216 187 A C 2.166 179.722 177.584 -0.046 0.000 1.181 187 A CA 1.378 53.376 52.037 -0.066 0.000 0.620 187 A CB -0.549 18.387 19.000 -0.107 0.000 0.819 187 A HN 0.460 nan 8.150 nan 0.000 0.442 188 L N -1.046 120.156 121.223 -0.036 0.000 2.046 188 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 188 L C 2.856 179.717 176.870 -0.015 0.000 1.077 188 L CA 0.978 55.806 54.840 -0.021 0.000 0.747 188 L CB -0.440 41.612 42.059 -0.012 0.000 0.896 188 L HN 0.313 nan 8.230 nan 0.000 0.432 189 R N 0.010 120.500 120.500 -0.017 0.000 2.096 189 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 189 R C 2.281 178.573 176.300 -0.014 0.000 1.127 189 R CA 1.371 57.463 56.100 -0.013 0.000 0.968 189 R CB -0.691 29.600 30.300 -0.015 0.000 0.861 189 R HN 0.350 nan 8.270 nan 0.000 0.440 190 A N 0.618 123.427 122.820 -0.019 0.000 1.940 190 A HA -0.019 4.301 4.320 -0.000 0.000 0.219 190 A C 1.356 178.933 177.584 -0.013 0.000 1.176 190 A CA 1.720 53.746 52.037 -0.018 0.000 0.631 190 A CB -0.436 18.548 19.000 -0.026 0.000 0.814 190 A HN 0.400 nan 8.150 nan 0.000 0.446 204 G N 0.472 109.272 108.800 0.001 0.000 3.247 204 G HA2 0.507 4.467 3.960 -0.000 0.000 0.199 204 G HA3 0.507 4.467 3.960 -0.000 0.000 0.199 204 G C 0.663 175.565 174.900 0.003 0.000 1.172 204 G CA -0.074 45.026 45.100 0.000 0.000 0.844 204 G HN -0.010 nan 8.290 nan 0.000 0.619 205 V N 1.312 121.228 119.914 0.003 0.000 2.626 205 V HA 0.004 4.124 4.120 -0.000 0.000 0.252 205 V C 3.073 179.172 176.094 0.009 0.000 1.067 205 V CA 2.320 64.624 62.300 0.006 0.000 1.081 205 V CB -0.630 31.196 31.823 0.005 0.000 0.686 205 V HN 0.733 nan 8.190 nan 0.000 0.468 206 A N 0.575 123.399 122.820 0.007 0.000 1.970 206 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 206 A C 2.193 179.782 177.584 0.009 0.000 1.170 206 A CA 1.598 53.639 52.037 0.007 0.000 0.645 206 A CB -0.277 18.726 19.000 0.004 0.000 0.816 206 A HN 0.667 nan 8.150 nan 0.000 0.447 207 S N -1.437 114.269 115.700 0.010 0.000 2.601 207 S HA 0.624 5.094 4.470 -0.000 0.000 0.244 207 S C -0.186 174.425 174.600 0.019 0.000 1.001 207 S CA -0.519 57.689 58.200 0.013 0.000 0.984 207 S CB -0.388 62.819 63.200 0.010 0.000 0.842 207 S HN 0.227 nan 8.310 nan 0.000 0.474 208 L N 1.080 122.316 121.223 0.021 0.000 2.401 208 L HA 0.598 4.937 4.340 -0.000 0.000 0.266 208 L C -0.633 176.259 176.870 0.037 0.000 0.991 208 L CA -0.435 54.422 54.840 0.027 0.000 0.818 208 L CB 2.474 44.544 42.059 0.018 0.000 1.321 208 L HN 0.228 nan 8.230 nan 0.000 0.413 209 E N 2.187 122.417 120.200 0.050 0.000 2.165 209 E HA 0.592 4.942 4.350 -0.000 0.000 0.266 209 E C -1.713 174.930 176.600 0.071 0.000 0.889 209 E CA -0.492 55.949 56.400 0.068 0.000 0.756 209 E CB 2.162 31.916 29.700 0.089 0.000 1.131 209 E HN 0.268 nan 8.360 nan 0.000 0.411 210 V N 2.295 122.245 119.914 0.059 0.000 2.789 210 V HA 0.872 4.992 4.120 -0.000 0.000 0.311 210 V C -0.686 175.425 176.094 0.028 0.000 1.073 210 V CA -0.543 61.788 62.300 0.051 0.000 0.921 210 V CB 1.724 33.555 31.823 0.012 0.000 1.009 210 V HN 0.799 nan 8.190 nan 0.000 0.426 211 A N 3.267 126.112 122.820 0.042 0.000 2.605 211 A HA 0.924 5.244 4.320 -0.000 0.000 0.294 211 A C -1.165 176.421 177.584 0.003 0.000 1.062 211 A CA -0.350 51.625 52.037 -0.102 0.000 0.682 211 A CB 2.026 20.824 19.000 -0.336 0.000 1.278 211 A HN 1.676 nan 8.150 nan 0.000 0.410 212 V N -1.111 118.724 119.914 -0.131 0.000 3.001 212 V HA 0.807 4.927 4.120 -0.000 0.000 0.314 212 V C -0.631 175.480 176.094 0.028 0.000 1.099 212 V CA -0.884 61.429 62.300 0.022 0.000 0.989 212 V CB 1.804 33.685 31.823 0.098 0.000 1.040 212 V HN 0.800 nan 8.190 nan 0.000 0.434 213 L N 2.566 123.883 121.223 0.156 0.000 2.321 213 L HA 0.437 4.777 4.340 -0.000 0.000 0.272 213 L C -0.441 176.500 176.870 0.118 0.000 1.050 213 L CA -0.206 54.752 54.840 0.197 0.000 0.893 213 L CB 0.817 43.027 42.059 0.252 0.000 1.272 213 L HN 0.811 nan 8.230 nan 0.000 0.435 214 D N 2.581 123.043 120.400 0.102 0.000 2.374 214 D HA 0.163 4.803 4.640 -0.000 0.000 0.240 214 D C 1.033 177.371 176.300 0.063 0.000 1.229 214 D CA -0.058 53.989 54.000 0.077 0.000 0.895 214 D CB 1.790 42.641 40.800 0.085 0.000 1.046 214 D HN 0.528 nan 8.370 nan 0.000 0.498 215 A N 4.177 127.010 122.820 0.022 0.000 2.225 215 A HA -0.190 4.130 4.320 -0.000 0.000 0.215 215 A C 1.812 179.470 177.584 0.123 0.000 1.164 215 A CA 0.874 52.939 52.037 0.046 0.000 0.710 215 A CB -0.379 18.614 19.000 -0.012 0.000 0.780 215 A HN 0.593 nan 8.150 nan 0.000 0.473 216 N N -0.549 118.227 118.700 0.126 0.000 2.336 216 N HA 0.010 4.750 4.740 -0.000 0.000 0.189 216 N C 0.316 175.955 175.510 0.215 0.000 1.113 216 N CA -0.039 53.145 53.050 0.223 0.000 0.858 216 N CB 0.087 38.661 38.487 0.145 0.000 0.970 216 N HN 0.152 nan 8.380 nan 0.000 0.471 217 R N 0.671 121.240 120.500 0.115 0.000 2.390 217 R HA 0.159 4.499 4.340 -0.000 0.000 0.291 217 R C -1.633 174.608 176.300 -0.099 0.000 1.070 217 R CA -1.531 54.570 56.100 0.000 0.000 1.014 217 R CB 0.507 30.823 30.300 0.027 0.000 1.007 217 R HN 0.136 nan 8.270 nan 0.000 0.466 218 P HA -0.095 nan 4.420 nan 0.000 0.215 218 P C 0.908 178.139 177.300 -0.116 0.000 1.157 218 P CA 1.462 64.291 63.100 -0.453 0.000 0.863 218 P CB 0.358 31.807 31.700 -0.418 0.000 0.787 219 R N -2.099 118.367 120.500 -0.057 0.000 2.610 219 R HA 0.218 4.558 4.340 -0.000 0.000 0.171 219 R C 0.347 176.652 176.300 0.009 0.000 0.892 219 R CA -0.050 56.052 56.100 0.003 0.000 1.086 219 R CB 0.601 30.897 30.300 -0.007 0.000 1.320 219 R HN -0.101 nan 8.270 nan 0.000 0.582 220 R N 0.801 121.304 120.500 0.005 0.000 2.204 220 R HA 0.323 4.663 4.340 -0.000 0.000 0.341 220 R C 0.233 176.581 176.300 0.080 0.000 1.035 220 R CA 0.154 56.276 56.100 0.036 0.000 0.887 220 R CB 1.695 32.014 30.300 0.030 0.000 1.114 220 R HN 0.315 nan 8.270 nan 0.000 0.473 221 A N 4.404 127.292 122.820 0.114 0.000 1.970 221 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 221 A C 0.569 178.270 177.584 0.195 0.000 1.170 221 A CA 0.334 52.453 52.037 0.137 0.000 0.645 221 A CB -0.019 19.059 19.000 0.130 0.000 0.816 221 A HN 0.641 nan 8.150 nan 0.000 0.447 222 F N 1.418 121.428 119.950 0.100 0.000 2.541 222 F HA 0.359 4.886 4.527 -0.000 0.000 0.378 222 F C 0.740 176.601 175.800 0.101 0.000 1.068 222 F CA 0.290 58.366 58.000 0.127 0.000 1.199 222 F CB 0.269 39.341 39.000 0.118 0.000 1.091 222 F HN 0.061 nan 8.300 nan 0.000 0.555 223 R N 6.221 126.520 120.500 -0.335 0.000 2.574 223 R HA 0.373 4.713 4.340 -0.000 0.000 0.288 223 R C -0.924 175.159 176.300 -0.361 0.000 1.004 223 R CA -0.960 55.026 56.100 -0.189 0.000 0.895 223 R CB 1.632 31.893 30.300 -0.065 0.000 1.191 223 R HN 0.724 nan 8.270 nan 0.000 0.444 224 R N 3.618 124.019 120.500 -0.164 0.000 2.297 224 R HA 0.395 4.735 4.340 -0.000 0.000 0.308 224 R C -0.215 176.057 176.300 -0.047 0.000 1.029 224 R CA -0.303 55.736 56.100 -0.101 0.000 0.929 224 R CB 1.012 31.343 30.300 0.051 0.000 1.046 224 R HN 0.447 nan 8.270 nan 0.000 0.461 225 I N 3.399 123.943 120.570 -0.043 0.000 2.337 225 I HA 0.180 4.350 4.170 -0.000 0.000 0.285 225 I C 0.329 176.445 176.117 -0.003 0.000 1.041 225 I CA -0.280 61.006 61.300 -0.022 0.000 1.199 225 I CB 1.293 39.272 38.000 -0.034 0.000 1.370 225 I HN 0.671 nan 8.210 nan 0.000 0.470 226 T N 1.358 115.916 114.554 0.007 0.000 2.910 226 T HA 0.820 5.170 4.350 -0.000 0.000 0.287 226 T C 0.748 175.454 174.700 0.011 0.000 1.050 226 T CA -0.102 62.007 62.100 0.015 0.000 1.011 226 T CB 1.703 70.587 68.868 0.026 0.000 1.195 226 T HN 0.790 nan 8.240 nan 0.000 0.540 227 G N 1.608 110.415 108.800 0.012 0.000 2.652 227 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.318 227 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.318 227 G C 1.320 176.223 174.900 0.005 0.000 1.295 227 G CA 2.115 47.220 45.100 0.009 0.000 0.999 227 G HN 1.967 nan 8.290 nan 0.000 0.548 228 S N 0.167 115.870 115.700 0.005 0.000 2.399 228 S HA 0.134 4.604 4.470 -0.000 0.000 0.231 228 S C 2.628 177.228 174.600 0.001 0.000 1.022 228 S CA 2.208 60.410 58.200 0.003 0.000 0.983 228 S CB -0.590 62.612 63.200 0.004 0.000 0.803 228 S HN 1.952 nan 8.310 nan 0.000 0.480 229 A N 1.301 124.122 122.820 0.001 0.000 2.015 229 A HA 0.199 4.519 4.320 -0.000 0.000 0.219 229 A C 2.145 179.725 177.584 -0.006 0.000 1.163 229 A CA 1.234 53.270 52.037 -0.001 0.000 0.646 229 A CB -0.586 18.415 19.000 0.001 0.000 0.806 229 A HN 0.491 nan 8.150 nan 0.000 0.448 230 L N -0.880 120.340 121.223 -0.006 0.000 2.162 230 L HA 0.000 4.340 4.340 -0.000 0.000 0.205 230 L C 2.321 179.184 176.870 -0.011 0.000 1.086 230 L CA 2.251 57.084 54.840 -0.010 0.000 0.778 230 L CB -0.594 41.462 42.059 -0.006 0.000 0.928 230 L HN 0.425 nan 8.230 nan 0.000 0.446 231 Q N 0.199 119.995 119.800 -0.006 0.000 2.050 231 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 231 Q C 2.045 178.040 176.000 -0.008 0.000 0.980 231 Q CA 1.957 57.756 55.803 -0.006 0.000 0.840 231 Q CB -0.429 28.307 28.738 -0.003 0.000 0.898 231 Q HN 0.573 nan 8.270 nan 0.000 0.424 232 A N -0.950 121.866 122.820 -0.007 0.000 2.248 232 A HA -0.027 4.293 4.320 -0.000 0.000 0.210 232 A C 1.367 178.944 177.584 -0.011 0.000 1.174 232 A CA 0.837 52.870 52.037 -0.007 0.000 0.750 232 A CB -0.127 18.870 19.000 -0.004 0.000 0.780 232 A HN 0.402 nan 8.150 nan 0.000 0.478 233 L N -2.082 119.131 121.223 -0.016 0.000 2.749 233 L HA 0.379 4.719 4.340 -0.000 0.000 0.242 233 L C 0.456 177.310 176.870 -0.027 0.000 1.103 233 L CA 0.385 55.210 54.840 -0.025 0.000 0.906 233 L CB 0.186 42.224 42.059 -0.034 0.000 1.228 233 L HN 0.283 nan 8.230 nan 0.000 0.517 234 L N 0.000 121.210 121.223 -0.022 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.828 54.840 -0.021 0.000 0.813 234 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502