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 3e9n_1_G DATA FIRST_RESID 4 DATA SEQUENCE KIAVVTGATG GMGIEIVKDL SRDHIVYALG RNPEHLAALA EIEGVEPIES DATA SEQUENCE DIVKEVLEEG GVDKLKNLDH VDTLVHAAXX XXXXXXXXGS VAEWHAHLDL DATA SEQUENCE NVIVPAELSR QLLPALRAAS GCVIYINXXX XXXXXXXNTI YAASKHALRG DATA SEQUENCE LADAFRKEEA NNGIRVSTVS PGPTXXXXXX XXXXXXXXXX RPEIYIEPKE DATA SEQUENCE IANAIRFVID AGETTQITNV DVRPR 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.632 176.600 0.053 0.000 0.988 4 K CA 0.000 56.207 56.287 -0.133 0.000 0.838 4 K CB 0.000 32.252 32.500 -0.414 0.000 1.064 5 I N 1.472 122.147 120.570 0.176 0.000 2.406 5 I HA 0.496 4.666 4.170 0.000 0.000 0.290 5 I C -0.666 175.625 176.117 0.289 0.000 0.999 5 I CA -0.159 61.293 61.300 0.253 0.000 1.124 5 I CB 1.879 40.000 38.000 0.201 0.000 1.289 5 I HN 0.685 nan 8.210 nan 0.000 0.441 6 A N 5.904 128.875 122.820 0.251 0.000 2.365 6 A HA 0.912 5.232 4.320 0.000 0.000 0.318 6 A C -1.132 176.523 177.584 0.118 0.000 1.091 6 A CA -0.606 51.474 52.037 0.071 0.000 0.763 6 A CB 1.526 20.418 19.000 -0.181 0.000 1.248 6 A HN 0.398 nan 8.150 nan 0.000 0.442 7 V N 2.208 122.131 119.914 0.016 0.000 2.444 7 V HA 0.507 4.627 4.120 0.000 0.000 0.294 7 V C -0.703 175.342 176.094 -0.082 0.000 1.022 7 V CA -0.472 61.833 62.300 0.009 0.000 0.850 7 V CB 1.569 33.364 31.823 -0.047 0.000 0.992 7 V HN 0.654 nan 8.190 nan 0.000 0.426 8 V N 3.901 123.783 119.914 -0.054 0.000 2.376 8 V HA 0.414 4.534 4.120 0.000 0.000 0.287 8 V C 0.457 176.516 176.094 -0.058 0.000 1.015 8 V CA -0.533 61.714 62.300 -0.087 0.000 0.834 8 V CB 1.959 33.738 31.823 -0.074 0.000 1.001 8 V HN 1.007 nan 8.190 nan 0.000 0.428 9 T N 0.955 115.466 114.554 -0.071 0.000 2.899 9 T HA 0.514 4.864 4.350 0.000 0.000 0.295 9 T C 1.091 175.781 174.700 -0.017 0.000 1.033 9 T CA 0.517 62.604 62.100 -0.022 0.000 1.084 9 T CB 1.314 70.194 68.868 0.021 0.000 0.979 9 T HN 2.045 nan 8.240 nan 0.000 0.532 10 G N 1.099 109.893 108.800 -0.010 0.000 2.246 10 G HA2 -0.064 3.896 3.960 0.000 0.000 0.273 10 G HA3 -0.064 3.896 3.960 0.000 0.000 0.273 10 G C 0.834 175.712 174.900 -0.036 0.000 1.055 10 G CA 0.058 45.146 45.100 -0.021 0.000 0.851 10 G HN 1.542 nan 8.290 nan 0.000 0.500 11 A N -0.623 122.178 122.820 -0.032 0.000 2.168 11 A HA 0.318 4.638 4.320 0.000 0.000 0.215 11 A C 2.381 179.928 177.584 -0.061 0.000 1.152 11 A CA 2.312 54.323 52.037 -0.044 0.000 0.716 11 A CB -0.309 18.674 19.000 -0.029 0.000 0.794 11 A HN 1.479 nan 8.150 nan 0.000 0.465 12 T N -3.426 111.095 114.554 -0.055 0.000 3.044 12 T HA 0.349 4.699 4.350 0.000 0.000 0.250 12 T C 1.093 175.688 174.700 -0.176 0.000 1.081 12 T CA 0.376 62.419 62.100 -0.094 0.000 1.040 12 T CB -0.176 68.710 68.868 0.031 0.000 0.962 12 T HN 0.384 nan 8.240 nan 0.000 0.506 13 G N 0.409 109.141 108.800 -0.112 0.000 2.664 13 G HA2 0.411 4.371 3.960 0.000 0.000 0.242 13 G HA3 0.411 4.371 3.960 0.000 0.000 0.242 13 G C 1.211 176.020 174.900 -0.152 0.000 1.225 13 G CA -0.302 44.729 45.100 -0.114 0.000 0.849 13 G HN 0.283 nan 8.290 nan 0.000 0.581 14 G N 0.343 109.062 108.800 -0.134 0.000 2.529 14 G HA2 -0.320 3.640 3.960 0.000 0.000 0.219 14 G HA3 -0.320 3.640 3.960 0.000 0.000 0.219 14 G C 1.807 176.647 174.900 -0.100 0.000 1.177 14 G CA 1.401 46.426 45.100 -0.124 0.000 0.773 14 G HN 0.539 nan 8.290 nan 0.000 0.573 15 M N 0.454 120.006 119.600 -0.079 0.000 2.077 15 M HA 0.038 4.518 4.480 0.000 0.000 0.261 15 M C 2.945 179.207 176.300 -0.064 0.000 1.070 15 M CA 1.463 56.727 55.300 -0.060 0.000 1.125 15 M CB -0.611 31.962 32.600 -0.046 0.000 1.339 15 M HN 0.292 nan 8.290 nan 0.000 0.409 16 G N 0.721 109.479 108.800 -0.071 0.000 2.476 16 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 16 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 16 G C 1.448 176.301 174.900 -0.079 0.000 1.164 16 G CA 1.008 46.066 45.100 -0.070 0.000 0.768 16 G HN 0.383 nan 8.290 nan 0.000 0.560 17 I N 0.588 121.095 120.570 -0.106 0.000 2.118 17 I HA -0.186 3.984 4.170 0.000 0.000 0.241 17 I C 2.779 178.853 176.117 -0.073 0.000 1.070 17 I CA 1.403 62.639 61.300 -0.107 0.000 1.327 17 I CB -0.151 37.752 38.000 -0.161 0.000 1.034 17 I HN 0.117 nan 8.210 nan 0.000 0.405 18 E N 0.513 120.673 120.200 -0.066 0.000 2.150 18 E HA -0.155 4.195 4.350 0.000 0.000 0.193 18 E C 2.267 178.843 176.600 -0.041 0.000 0.985 18 E CA 1.184 57.557 56.400 -0.045 0.000 0.814 18 E CB -0.162 29.515 29.700 -0.039 0.000 0.752 18 E HN 0.576 nan 8.360 nan 0.000 0.466 19 I N 0.399 120.939 120.570 -0.049 0.000 2.252 19 I HA -0.213 3.957 4.170 0.000 0.000 0.245 19 I C 2.386 178.467 176.117 -0.061 0.000 1.102 19 I CA 0.559 61.828 61.300 -0.053 0.000 1.385 19 I CB -0.219 37.745 38.000 -0.060 0.000 1.064 19 I HN -0.083 nan 8.210 nan 0.000 0.414 20 V N 1.175 121.053 119.914 -0.060 0.000 2.332 20 V HA -0.312 3.808 4.120 0.000 0.000 0.248 20 V C 2.398 178.468 176.094 -0.041 0.000 1.055 20 V CA 1.951 64.218 62.300 -0.056 0.000 1.038 20 V CB -0.723 31.069 31.823 -0.052 0.000 0.651 20 V HN 0.411 nan 8.190 nan 0.000 0.450 21 K N -0.072 120.308 120.400 -0.033 0.000 2.057 21 K HA -0.202 4.118 4.320 0.000 0.000 0.206 21 K C 1.957 178.551 176.600 -0.010 0.000 1.050 21 K CA 1.814 58.089 56.287 -0.020 0.000 0.935 21 K CB -0.288 32.203 32.500 -0.017 0.000 0.715 21 K HN 0.564 nan 8.250 nan 0.000 0.439 22 D N 0.941 121.333 120.400 -0.012 0.000 2.117 22 D HA -0.108 4.532 4.640 0.000 0.000 0.198 22 D C 1.755 178.063 176.300 0.014 0.000 0.982 22 D CA 0.832 54.834 54.000 0.002 0.000 0.828 22 D CB 0.073 40.874 40.800 0.001 0.000 0.967 22 D HN 0.029 nan 8.370 nan 0.000 0.464 23 L N 0.376 121.586 121.223 -0.023 0.000 2.191 23 L HA -0.099 4.241 4.340 0.000 0.000 0.212 23 L C 2.342 179.263 176.870 0.085 0.000 1.103 23 L CA 1.181 55.997 54.840 -0.040 0.000 0.769 23 L CB -0.553 41.370 42.059 -0.227 0.000 0.908 23 L HN 0.219 nan 8.230 nan 0.000 0.438 24 S N -0.492 115.230 115.700 0.037 0.000 2.561 24 S HA -0.097 4.373 4.470 0.000 0.000 0.225 24 S C 1.868 176.497 174.600 0.049 0.000 0.977 24 S CA 0.102 58.326 58.200 0.041 0.000 0.926 24 S CB -0.153 63.048 63.200 0.001 0.000 0.769 24 S HN 0.372 nan 8.310 nan 0.000 0.533 25 R N 1.986 122.520 120.500 0.058 0.000 2.105 25 R HA -0.059 4.281 4.340 0.000 0.000 0.239 25 R C 0.927 177.252 176.300 0.041 0.000 1.135 25 R CA 1.673 57.800 56.100 0.044 0.000 0.967 25 R CB -0.302 30.024 30.300 0.042 0.000 0.861 25 R HN 0.735 nan 8.270 nan 0.000 0.442 26 D N -2.701 117.747 120.400 0.080 0.000 2.523 26 D HA 0.060 4.700 4.640 0.000 0.000 0.269 26 D C -0.518 175.689 176.300 -0.154 0.000 1.374 26 D CA -0.333 53.650 54.000 -0.028 0.000 0.820 26 D CB -0.268 40.491 40.800 -0.069 0.000 1.211 26 D HN 0.121 nan 8.370 nan 0.000 0.502 27 H N -0.205 118.861 119.070 -0.008 0.000 2.679 27 H HA 0.594 5.150 4.556 0.000 0.000 0.367 27 H C -0.325 174.992 175.328 -0.019 0.000 1.162 27 H CA -0.685 55.361 56.048 -0.003 0.000 1.181 27 H CB 1.881 31.647 29.762 0.005 0.000 1.693 27 H HN -0.151 nan 8.280 nan 0.000 0.538 28 I N 2.044 122.678 120.570 0.108 0.000 2.452 28 I HA 0.101 4.271 4.170 0.000 0.000 0.287 28 I C -0.419 175.701 176.117 0.005 0.000 1.079 28 I CA -0.103 61.201 61.300 0.007 0.000 1.387 28 I CB 0.400 38.393 38.000 -0.012 0.000 1.404 28 I HN 0.197 nan 8.210 nan 0.000 0.522 29 V N 7.835 127.687 119.914 -0.104 0.000 2.328 29 V HA 0.208 4.328 4.120 0.000 0.000 0.278 29 V C -0.571 175.399 176.094 -0.207 0.000 1.021 29 V CA -0.719 61.536 62.300 -0.075 0.000 0.838 29 V CB 0.468 32.256 31.823 -0.059 0.000 0.999 29 V HN 0.390 nan 8.190 nan 0.000 0.447 30 Y N 3.222 123.513 120.300 -0.014 0.000 2.585 30 Y HA 0.475 5.025 4.550 0.000 0.000 0.354 30 Y C 0.925 176.807 175.900 -0.031 0.000 1.024 30 Y CA -0.258 57.831 58.100 -0.017 0.000 1.321 30 Y CB 0.654 39.105 38.460 -0.014 0.000 1.151 30 Y HN 0.693 nan 8.280 nan 0.000 0.525 31 A N 5.380 128.225 122.820 0.041 0.000 2.391 31 A HA 0.473 4.793 4.320 0.000 0.000 0.316 31 A C -0.677 176.925 177.584 0.031 0.000 1.381 31 A CA -0.633 51.413 52.037 0.015 0.000 0.998 31 A CB -0.323 18.666 19.000 -0.017 0.000 1.147 31 A HN 0.678 nan 8.150 nan 0.000 0.545 32 L N 3.057 124.298 121.223 0.029 0.000 2.315 32 L HA 0.535 4.875 4.340 0.000 0.000 0.283 32 L C 0.916 177.794 176.870 0.013 0.000 1.089 32 L CA 0.966 55.822 54.840 0.026 0.000 0.833 32 L CB 1.015 43.087 42.059 0.023 0.000 1.170 32 L HN 0.736 nan 8.230 nan 0.000 0.442 33 G N 1.257 110.067 108.800 0.016 0.000 2.658 33 G HA2 0.690 4.650 3.960 0.000 0.000 0.292 33 G HA3 0.690 4.650 3.960 0.000 0.000 0.292 33 G C 0.090 175.001 174.900 0.017 0.000 1.320 33 G CA 0.044 45.153 45.100 0.014 0.000 0.933 33 G HN 0.512 nan 8.290 nan 0.000 0.476 34 R N -0.248 120.263 120.500 0.018 0.000 2.040 34 R HA 0.300 4.640 4.340 0.000 0.000 0.209 34 R C 1.169 177.484 176.300 0.025 0.000 1.281 34 R CA 0.812 56.923 56.100 0.018 0.000 1.064 34 R CB -1.303 29.004 30.300 0.012 0.000 0.950 34 R HN 0.646 nan 8.270 nan 0.000 0.462 35 N N 2.113 120.839 118.700 0.043 0.000 2.386 35 N HA -0.016 4.724 4.740 0.000 0.000 0.273 35 N C -1.841 173.694 175.510 0.041 0.000 1.331 35 N CA -1.148 51.933 53.050 0.053 0.000 0.891 35 N CB 1.484 40.046 38.487 0.126 0.000 1.139 35 N HN 0.091 nan 8.380 nan 0.000 0.487 36 P HA -0.040 nan 4.420 nan 0.000 0.220 36 P C 0.830 178.124 177.300 -0.009 0.000 1.148 36 P CA 1.299 64.401 63.100 0.004 0.000 0.803 36 P CB 0.260 31.957 31.700 -0.005 0.000 0.782 37 E N -1.306 118.870 120.200 -0.041 0.000 2.340 37 E HA -0.104 4.246 4.350 0.000 0.000 0.194 37 E C 1.758 178.302 176.600 -0.092 0.000 0.996 37 E CA 0.560 56.910 56.400 -0.083 0.000 0.869 37 E CB -1.373 28.248 29.700 -0.131 0.000 0.835 37 E HN 0.366 nan 8.360 nan 0.000 0.493 38 H N -0.099 118.963 119.070 -0.013 0.000 2.448 38 H HA 0.223 4.779 4.556 0.000 0.000 0.292 38 H C 2.241 177.559 175.328 -0.016 0.000 1.035 38 H CA 0.757 56.796 56.048 -0.015 0.000 1.349 38 H CB 0.185 29.937 29.762 -0.017 0.000 1.425 38 H HN 0.263 nan 8.280 nan 0.000 0.539 39 L N 0.042 121.325 121.223 0.100 0.000 2.046 39 L HA -0.150 4.190 4.340 0.000 0.000 0.208 39 L C 2.697 179.584 176.870 0.027 0.000 1.077 39 L CA 1.052 55.922 54.840 0.049 0.000 0.747 39 L CB -0.459 41.620 42.059 0.033 0.000 0.896 39 L HN 0.211 nan 8.230 nan 0.000 0.432 40 A N -0.028 122.802 122.820 0.017 0.000 1.855 40 A HA -0.167 4.153 4.320 0.000 0.000 0.215 40 A C 2.541 180.131 177.584 0.010 0.000 1.191 40 A CA 1.651 53.691 52.037 0.004 0.000 0.613 40 A CB -0.774 18.221 19.000 -0.008 0.000 0.829 40 A HN 0.404 nan 8.150 nan 0.000 0.442 41 A N -0.204 122.629 122.820 0.023 0.000 1.927 41 A HA -0.173 4.147 4.320 0.000 0.000 0.220 41 A C 2.203 179.806 177.584 0.030 0.000 1.185 41 A CA 1.800 53.858 52.037 0.035 0.000 0.639 41 A CB -0.754 18.294 19.000 0.080 0.000 0.820 41 A HN 0.499 nan 8.150 nan 0.000 0.451 42 L N -1.035 120.209 121.223 0.034 0.000 2.046 42 L HA -0.171 4.169 4.340 0.000 0.000 0.208 42 L C 2.915 179.780 176.870 -0.008 0.000 1.077 42 L CA 0.996 55.842 54.840 0.010 0.000 0.747 42 L CB -0.465 41.597 42.059 0.005 0.000 0.896 42 L HN 0.434 nan 8.230 nan 0.000 0.432 43 A N -0.057 122.758 122.820 -0.009 0.000 2.248 43 A HA -0.107 4.213 4.320 0.000 0.000 0.210 43 A C 2.236 179.809 177.584 -0.019 0.000 1.174 43 A CA 1.425 53.449 52.037 -0.021 0.000 0.750 43 A CB -0.680 18.308 19.000 -0.019 0.000 0.780 43 A HN 0.495 nan 8.150 nan 0.000 0.478 44 E N -0.032 120.161 120.200 -0.011 0.000 2.347 44 E HA 0.151 4.501 4.350 0.000 0.000 0.196 44 E C 0.644 177.236 176.600 -0.013 0.000 1.008 44 E CA 0.685 57.079 56.400 -0.010 0.000 0.852 44 E CB -0.655 29.043 29.700 -0.004 0.000 0.783 44 E HN 0.756 nan 8.360 nan 0.000 0.505 45 I N 1.734 122.294 120.570 -0.016 0.000 2.416 45 I HA 0.418 4.588 4.170 0.000 0.000 0.288 45 I C 0.936 177.037 176.117 -0.027 0.000 1.051 45 I CA -0.384 60.905 61.300 -0.019 0.000 1.375 45 I CB 1.226 39.214 38.000 -0.020 0.000 1.407 45 I HN 0.378 nan 8.210 nan 0.000 0.516 46 E N 4.608 124.795 120.200 -0.023 0.000 2.529 46 E HA 0.322 4.672 4.350 0.000 0.000 0.259 46 E C 1.254 177.831 176.600 -0.037 0.000 0.966 46 E CA 0.349 56.733 56.400 -0.027 0.000 0.937 46 E CB 0.025 29.713 29.700 -0.019 0.000 0.923 46 E HN 1.107 nan 8.360 nan 0.000 0.468 47 G N 0.785 109.554 108.800 -0.052 0.000 2.179 47 G HA2 -0.216 3.744 3.960 0.000 0.000 0.260 47 G HA3 -0.216 3.744 3.960 0.000 0.000 0.260 47 G C 0.520 175.349 174.900 -0.119 0.000 0.977 47 G CA 0.210 45.266 45.100 -0.074 0.000 0.641 47 G HN 1.389 nan 8.290 nan 0.000 0.533 48 V N 1.322 121.173 119.914 -0.105 0.000 2.408 48 V HA 0.629 4.749 4.120 0.000 0.000 0.267 48 V C 0.628 176.621 176.094 -0.168 0.000 1.047 48 V CA 0.587 62.809 62.300 -0.132 0.000 0.937 48 V CB 0.960 32.736 31.823 -0.079 0.000 0.999 48 V HN 0.747 nan 8.190 nan 0.000 0.472 49 E N 7.541 127.570 120.200 -0.285 0.000 2.028 49 E HA 0.541 4.891 4.350 0.000 0.000 0.266 49 E C -2.803 173.724 176.600 -0.121 0.000 0.962 49 E CA -2.031 54.214 56.400 -0.259 0.000 0.784 49 E CB 0.842 30.229 29.700 -0.523 0.000 1.114 49 E HN 0.604 nan 8.360 nan 0.000 0.414 50 P HA 0.379 nan 4.420 nan 0.000 0.275 50 P C -0.391 176.925 177.300 0.027 0.000 1.228 50 P CA -0.205 62.891 63.100 -0.007 0.000 0.786 50 P CB 0.756 32.453 31.700 -0.005 0.000 0.927 51 I N 0.378 120.974 120.570 0.043 0.000 2.529 51 I HA 0.298 4.468 4.170 0.000 0.000 0.284 51 I C 0.479 176.618 176.117 0.037 0.000 1.088 51 I CA -0.809 60.524 61.300 0.055 0.000 1.062 51 I CB 1.761 39.812 38.000 0.085 0.000 1.218 51 I HN 0.262 nan 8.210 nan 0.000 0.442 52 E N 3.925 124.142 120.200 0.029 0.000 2.289 52 E HA 0.628 4.978 4.350 0.000 0.000 0.278 52 E C -0.540 176.072 176.600 0.021 0.000 1.032 52 E CA -0.310 56.103 56.400 0.022 0.000 0.854 52 E CB 1.920 31.631 29.700 0.017 0.000 1.046 52 E HN 0.555 nan 8.360 nan 0.000 0.409 53 S N 1.300 117.011 115.700 0.018 0.000 2.535 53 S HA 0.322 4.792 4.470 0.000 0.000 0.272 53 S C -1.987 172.620 174.600 0.012 0.000 1.149 53 S CA -0.702 57.507 58.200 0.016 0.000 0.888 53 S CB 1.673 64.884 63.200 0.018 0.000 1.110 53 S HN 0.631 nan 8.310 nan 0.000 0.463 54 D N 4.509 124.915 120.400 0.010 0.000 2.456 54 D HA 0.224 4.864 4.640 0.000 0.000 0.219 54 D C 1.163 177.468 176.300 0.008 0.000 1.126 54 D CA -0.312 53.693 54.000 0.007 0.000 0.890 54 D CB 0.624 41.428 40.800 0.006 0.000 1.025 54 D HN 0.648 nan 8.370 nan 0.000 0.511 55 I N 3.396 123.972 120.570 0.009 0.000 2.202 55 I HA -0.239 3.931 4.170 0.000 0.000 0.242 55 I C 1.907 178.030 176.117 0.010 0.000 1.091 55 I CA 0.778 62.085 61.300 0.012 0.000 1.368 55 I CB 0.424 38.434 38.000 0.017 0.000 1.058 55 I HN 0.221 nan 8.210 nan 0.000 0.410 56 V N 1.763 121.681 119.914 0.007 0.000 2.255 56 V HA -0.349 3.771 4.120 0.000 0.000 0.247 56 V C 3.019 179.116 176.094 0.005 0.000 1.051 56 V CA 2.715 65.019 62.300 0.007 0.000 1.018 56 V CB -1.445 30.382 31.823 0.006 0.000 0.641 56 V HN 0.582 nan 8.190 nan 0.000 0.445 57 K N -0.031 120.371 120.400 0.003 0.000 2.026 57 K HA -0.244 4.076 4.320 0.000 0.000 0.208 57 K C 1.944 178.545 176.600 0.002 0.000 1.048 57 K CA 1.885 58.173 56.287 0.001 0.000 0.929 57 K CB -0.839 31.662 32.500 0.001 0.000 0.713 57 K HN 0.715 nan 8.250 nan 0.000 0.439 58 E N 0.224 120.426 120.200 0.004 0.000 2.051 58 E HA -0.109 4.241 4.350 0.000 0.000 0.192 58 E C 2.168 178.770 176.600 0.005 0.000 0.991 58 E CA 1.307 57.710 56.400 0.005 0.000 0.799 58 E CB -0.243 29.460 29.700 0.006 0.000 0.748 58 E HN 0.270 nan 8.360 nan 0.000 0.449 59 V N 1.397 121.315 119.914 0.007 0.000 2.358 59 V HA -0.203 3.917 4.120 0.000 0.000 0.246 59 V C 2.173 178.270 176.094 0.004 0.000 1.047 59 V CA 1.411 63.716 62.300 0.008 0.000 1.035 59 V CB -0.338 31.493 31.823 0.014 0.000 0.658 59 V HN 0.237 nan 8.190 nan 0.000 0.452 60 L N -0.425 120.800 121.223 0.003 0.000 2.221 60 L HA 0.110 4.450 4.340 0.000 0.000 0.202 60 L C 2.813 179.681 176.870 -0.002 0.000 1.074 60 L CA 1.329 56.169 54.840 0.000 0.000 0.795 60 L CB -0.793 41.266 42.059 0.000 0.000 0.960 60 L HN 0.434 nan 8.230 nan 0.000 0.458 61 E N 0.800 120.998 120.200 -0.003 0.000 2.099 61 E HA -0.101 4.249 4.350 0.000 0.000 0.191 61 E C 1.859 178.457 176.600 -0.002 0.000 0.962 61 E CA 0.685 57.082 56.400 -0.005 0.000 0.826 61 E CB -0.379 29.317 29.700 -0.006 0.000 0.788 61 E HN 0.577 nan 8.360 nan 0.000 0.461 62 E N -0.840 119.359 120.200 -0.001 0.000 2.358 62 E HA 0.236 4.586 4.350 0.000 0.000 0.195 62 E C 1.101 177.701 176.600 0.000 0.000 1.010 62 E CA 0.226 56.626 56.400 -0.000 0.000 0.856 62 E CB 0.365 30.066 29.700 0.001 0.000 0.795 62 E HN 0.584 nan 8.360 nan 0.000 0.504 63 G N 0.723 109.523 108.800 0.001 0.000 2.137 63 G HA2 -0.154 3.806 3.960 0.000 0.000 0.237 63 G HA3 -0.154 3.806 3.960 0.000 0.000 0.237 63 G C 0.338 175.239 174.900 0.001 0.000 1.002 63 G CA -0.016 45.085 45.100 0.001 0.000 0.702 63 G HN 0.692 nan 8.290 nan 0.000 0.515 64 G N -2.632 106.169 108.800 0.001 0.000 2.337 64 G HA2 0.471 4.431 3.960 0.000 0.000 0.310 64 G HA3 0.471 4.431 3.960 0.000 0.000 0.310 64 G C -0.790 174.109 174.900 -0.002 0.000 1.534 64 G CA -0.014 45.086 45.100 -0.001 0.000 0.982 64 G HN 1.333 nan 8.290 nan 0.000 0.672 65 V N 2.422 122.334 119.914 -0.004 0.000 2.389 65 V HA 0.228 4.348 4.120 0.000 0.000 0.264 65 V C 1.161 177.249 176.094 -0.011 0.000 1.049 65 V CA -0.130 62.168 62.300 -0.004 0.000 0.932 65 V CB 1.143 32.964 31.823 -0.003 0.000 1.011 65 V HN 0.776 nan 8.190 nan 0.000 0.475 66 D N 3.497 123.894 120.400 -0.005 0.000 2.126 66 D HA -0.179 4.461 4.640 0.000 0.000 0.190 66 D C 1.787 178.079 176.300 -0.012 0.000 1.001 66 D CA 1.533 55.529 54.000 -0.006 0.000 0.841 66 D CB 0.134 40.935 40.800 0.001 0.000 0.949 66 D HN 0.541 nan 8.370 nan 0.000 0.446 67 K N 0.096 120.494 120.400 -0.004 0.000 2.589 67 K HA -0.048 4.272 4.320 0.000 0.000 0.195 67 K C 1.341 177.900 176.600 -0.069 0.000 1.040 67 K CA 0.278 56.563 56.287 -0.004 0.000 0.950 67 K CB 0.094 32.619 32.500 0.041 0.000 0.781 67 K HN 0.262 nan 8.250 nan 0.000 0.486 68 L N -1.012 120.158 121.223 -0.089 0.000 2.966 68 L HA 0.101 4.441 4.340 0.000 0.000 0.262 68 L C 1.259 178.059 176.870 -0.117 0.000 1.165 68 L CA -0.046 54.696 54.840 -0.164 0.000 0.978 68 L CB 0.290 42.265 42.059 -0.139 0.000 1.337 68 L HN -0.087 nan 8.230 nan 0.000 0.563 69 K N 1.243 121.601 120.400 -0.069 0.000 2.442 69 K HA -0.105 4.215 4.320 0.000 0.000 0.198 69 K C 1.428 178.000 176.600 -0.046 0.000 1.042 69 K CA 1.578 57.836 56.287 -0.047 0.000 0.958 69 K CB -0.096 32.388 32.500 -0.027 0.000 0.766 69 K HN 0.558 nan 8.250 nan 0.000 0.474 70 N N -0.386 118.279 118.700 -0.058 0.000 2.325 70 N HA 0.031 4.771 4.740 0.000 0.000 0.182 70 N C -0.156 175.328 175.510 -0.044 0.000 1.088 70 N CA -0.246 52.781 53.050 -0.038 0.000 0.879 70 N CB 0.130 38.602 38.487 -0.025 0.000 0.983 70 N HN -0.072 nan 8.380 nan 0.000 0.471 71 L N 2.112 123.281 121.223 -0.091 0.000 2.477 71 L HA 0.065 4.405 4.340 0.000 0.000 0.272 71 L C 0.276 177.134 176.870 -0.020 0.000 1.157 71 L CA -0.142 54.650 54.840 -0.080 0.000 0.889 71 L CB 0.572 42.526 42.059 -0.176 0.000 1.158 71 L HN 0.357 nan 8.230 nan 0.000 0.473 72 D N -0.654 119.777 120.400 0.052 0.000 2.367 72 D HA 0.015 4.655 4.640 0.000 0.000 0.207 72 D C -0.001 176.314 176.300 0.025 0.000 1.034 72 D CA 0.270 54.310 54.000 0.066 0.000 0.861 72 D CB 0.266 41.149 40.800 0.138 0.000 0.943 72 D HN 0.462 nan 8.370 nan 0.000 0.515 73 H N -0.814 118.248 119.070 -0.012 0.000 2.840 73 H HA 0.586 5.142 4.556 0.000 0.000 0.340 73 H C -1.335 173.994 175.328 0.002 0.000 1.004 73 H CA -0.872 55.176 56.048 -0.001 0.000 1.288 73 H CB 2.153 31.919 29.762 0.007 0.000 1.607 73 H HN -0.171 nan 8.280 nan 0.000 0.522 74 V N 3.792 123.752 119.914 0.076 0.000 2.407 74 V HA 0.115 4.235 4.120 0.000 0.000 0.291 74 V C 0.033 176.174 176.094 0.077 0.000 1.018 74 V CA -0.530 61.809 62.300 0.065 0.000 0.842 74 V CB 1.616 33.444 31.823 0.007 0.000 0.996 74 V HN 0.871 nan 8.190 nan 0.000 0.426 75 D N 2.073 122.543 120.400 0.117 0.000 2.183 75 D HA 0.025 4.665 4.640 0.000 0.000 0.205 75 D C 0.395 176.753 176.300 0.098 0.000 0.962 75 D CA 1.112 55.186 54.000 0.122 0.000 0.849 75 D CB 0.279 41.172 40.800 0.156 0.000 0.978 75 D HN 0.584 nan 8.370 nan 0.000 0.488 76 T N 0.585 115.184 114.554 0.074 0.000 2.949 76 T HA 0.443 4.793 4.350 0.000 0.000 0.300 76 T C -1.308 173.336 174.700 -0.094 0.000 0.988 76 T CA -0.663 61.419 62.100 -0.030 0.000 0.993 76 T CB 1.750 70.542 68.868 -0.126 0.000 0.984 76 T HN -0.113 nan 8.240 nan 0.000 0.442 77 L N 4.956 126.096 121.223 -0.138 0.000 2.319 77 L HA 0.768 5.108 4.340 0.000 0.000 0.281 77 L C -1.206 175.445 176.870 -0.365 0.000 1.005 77 L CA -0.579 54.113 54.840 -0.247 0.000 0.828 77 L CB 1.206 43.114 42.059 -0.252 0.000 1.227 77 L HN 0.451 nan 8.230 nan 0.000 0.415 78 V N 4.875 124.572 119.914 -0.363 0.000 2.409 78 V HA 0.397 4.517 4.120 0.000 0.000 0.291 78 V C -0.343 175.544 176.094 -0.345 0.000 1.020 78 V CA -0.614 61.503 62.300 -0.306 0.000 0.848 78 V CB 1.162 32.883 31.823 -0.170 0.000 0.990 78 V HN 0.635 nan 8.190 nan 0.000 0.430 79 H N 4.529 123.533 119.070 -0.110 0.000 2.908 79 H HA 0.437 4.993 4.556 0.000 0.000 0.269 79 H C 0.613 175.933 175.328 -0.015 0.000 1.303 79 H CA 0.079 56.098 56.048 -0.049 0.000 1.341 79 H CB 1.348 31.107 29.762 -0.006 0.000 1.519 79 H HN 0.754 nan 8.280 nan 0.000 0.505 80 A N 2.537 125.385 122.820 0.046 0.000 2.431 80 A HA 0.454 4.774 4.320 0.000 0.000 0.239 80 A C 1.452 179.043 177.584 0.013 0.000 1.230 80 A CA 0.141 52.191 52.037 0.022 0.000 0.928 80 A CB 0.303 19.293 19.000 -0.017 0.000 1.006 80 A HN 0.620 nan 8.150 nan 0.000 0.520 93 S N 0.684 116.427 115.700 0.071 0.000 2.388 93 S HA -0.040 4.430 4.470 0.000 0.000 0.223 93 S C 2.604 177.316 174.600 0.186 0.000 1.034 93 S CA 1.453 59.708 58.200 0.092 0.000 0.963 93 S CB -0.033 63.232 63.200 0.108 0.000 0.827 93 S HN 0.521 nan 8.310 nan 0.000 0.481 94 V N 2.243 122.250 119.914 0.155 0.000 2.332 94 V HA -0.188 3.932 4.120 0.000 0.000 0.248 94 V C 2.712 178.882 176.094 0.127 0.000 1.055 94 V CA 1.876 64.249 62.300 0.122 0.000 1.038 94 V CB -1.177 30.689 31.823 0.072 0.000 0.651 94 V HN 0.556 nan 8.190 nan 0.000 0.450 95 A N -0.852 122.059 122.820 0.152 0.000 1.902 95 A HA -0.250 4.070 4.320 0.000 0.000 0.217 95 A C 2.258 179.949 177.584 0.177 0.000 1.181 95 A CA 1.898 54.044 52.037 0.182 0.000 0.623 95 A CB -0.489 18.589 19.000 0.130 0.000 0.818 95 A HN 0.592 nan 8.150 nan 0.000 0.443 96 E N -1.340 118.939 120.200 0.131 0.000 2.051 96 E HA -0.235 4.115 4.350 0.000 0.000 0.192 96 E C 1.778 178.450 176.600 0.120 0.000 0.991 96 E CA 1.229 57.699 56.400 0.116 0.000 0.799 96 E CB -0.201 29.511 29.700 0.021 0.000 0.748 96 E HN 0.808 nan 8.360 nan 0.000 0.449 97 W N 0.386 121.683 121.300 -0.005 0.000 2.318 97 W HA -0.233 4.427 4.660 0.000 0.000 0.313 97 W C 2.486 179.001 176.519 -0.006 0.000 1.221 97 W CA 1.309 58.620 57.345 -0.057 0.000 1.266 97 W CB -0.310 29.036 29.460 -0.190 0.000 1.150 97 W HN 0.283 nan 8.180 nan 0.000 0.496 98 H N -0.782 118.471 119.070 0.304 0.000 2.387 98 H HA -0.074 4.482 4.556 0.000 0.000 0.299 98 H C 2.115 177.532 175.328 0.148 0.000 1.090 98 H CA 1.722 57.884 56.048 0.190 0.000 1.332 98 H CB -1.066 28.773 29.762 0.127 0.000 1.386 98 H HN 0.202 nan 8.280 nan 0.000 0.516 99 A N 0.997 123.972 122.820 0.259 0.000 1.841 99 A HA -0.171 4.149 4.320 0.000 0.000 0.214 99 A C 2.210 179.853 177.584 0.098 0.000 1.195 99 A CA 1.246 53.369 52.037 0.143 0.000 0.611 99 A CB -0.780 18.282 19.000 0.105 0.000 0.835 99 A HN 0.433 nan 8.150 nan 0.000 0.443 100 H N -0.159 118.958 119.070 0.080 0.000 2.265 100 H HA -0.120 4.436 4.556 0.000 0.000 0.295 100 H C 2.178 177.554 175.328 0.080 0.000 1.084 100 H CA 2.078 58.161 56.048 0.058 0.000 1.261 100 H CB -0.374 29.404 29.762 0.026 0.000 1.360 100 H HN 0.369 nan 8.280 nan 0.000 0.487 101 L N 0.390 121.776 121.223 0.270 0.000 2.042 101 L HA -0.213 4.127 4.340 0.000 0.000 0.210 101 L C 2.340 179.294 176.870 0.141 0.000 1.076 101 L CA 1.167 56.136 54.840 0.216 0.000 0.749 101 L CB -0.450 41.772 42.059 0.270 0.000 0.893 101 L HN 0.186 nan 8.230 nan 0.000 0.432 102 D N 0.044 120.529 120.400 0.142 0.000 2.106 102 D HA -0.214 4.426 4.640 0.000 0.000 0.191 102 D C 1.984 178.309 176.300 0.042 0.000 0.997 102 D CA 1.383 55.435 54.000 0.086 0.000 0.834 102 D CB -0.130 40.719 40.800 0.081 0.000 0.956 102 D HN 0.127 nan 8.370 nan 0.000 0.448 103 L N 0.425 121.662 121.223 0.023 0.000 2.162 103 L HA 0.063 4.403 4.340 0.000 0.000 0.205 103 L C 1.334 178.199 176.870 -0.008 0.000 1.086 103 L CA 1.404 56.239 54.840 -0.008 0.000 0.778 103 L CB -0.296 41.732 42.059 -0.051 0.000 0.928 103 L HN -0.104 nan 8.230 nan 0.000 0.446 104 N N -1.468 117.235 118.700 0.006 0.000 2.415 104 N HA 0.035 4.775 4.740 0.000 0.000 0.176 104 N C 1.394 176.902 175.510 -0.003 0.000 1.042 104 N CA 1.262 54.321 53.050 0.015 0.000 0.902 104 N CB 0.570 39.093 38.487 0.058 0.000 0.986 104 N HN 0.280 nan 8.380 nan 0.000 0.447 105 V N 0.003 119.919 119.914 0.003 0.000 3.054 105 V HA 0.193 4.313 4.120 0.000 0.000 0.227 105 V C 1.920 177.987 176.094 -0.046 0.000 1.252 105 V CA 0.096 62.378 62.300 -0.030 0.000 1.279 105 V CB 0.121 31.952 31.823 0.012 0.000 1.118 105 V HN -0.030 nan 8.190 nan 0.000 0.504 106 I N 0.322 120.888 120.570 -0.007 0.000 2.286 106 I HA -0.133 4.037 4.170 0.000 0.000 0.245 106 I C 2.409 178.507 176.117 -0.031 0.000 1.104 106 I CA 1.004 62.296 61.300 -0.013 0.000 1.397 106 I CB -0.446 37.563 38.000 0.016 0.000 1.072 106 I HN 0.122 nan 8.210 nan 0.000 0.417 107 V N 1.881 121.781 119.914 -0.023 0.000 2.231 107 V HA -0.194 3.926 4.120 0.000 0.000 0.248 107 V C -0.149 175.904 176.094 -0.068 0.000 1.054 107 V CA 2.440 64.728 62.300 -0.021 0.000 1.015 107 V CB -1.904 29.923 31.823 0.006 0.000 0.638 107 V HN 0.298 nan 8.190 nan 0.000 0.444 108 P HA -0.190 nan 4.420 nan 0.000 0.216 108 P C 1.625 178.743 177.300 -0.304 0.000 1.153 108 P CA 2.255 65.073 63.100 -0.470 0.000 0.858 108 P CB -0.192 31.257 31.700 -0.419 0.000 0.789 109 A N -0.402 122.299 122.820 -0.197 0.000 1.898 109 A HA -0.209 4.112 4.320 0.000 0.000 0.216 109 A C 2.329 179.842 177.584 -0.117 0.000 1.181 109 A CA 2.004 53.932 52.037 -0.181 0.000 0.620 109 A CB -1.115 17.811 19.000 -0.123 0.000 0.819 109 A HN 0.187 nan 8.150 nan 0.000 0.442 110 E N -0.628 119.533 120.200 -0.066 0.000 2.140 110 E HA -0.036 4.314 4.350 0.000 0.000 0.191 110 E C 1.750 178.346 176.600 -0.007 0.000 0.973 110 E CA 0.758 57.144 56.400 -0.024 0.000 0.829 110 E CB -0.320 29.373 29.700 -0.011 0.000 0.781 110 E HN 0.344 nan 8.360 nan 0.000 0.466 111 L N 0.284 121.510 121.223 0.005 0.000 2.083 111 L HA -0.052 4.288 4.340 0.000 0.000 0.209 111 L C 2.066 178.972 176.870 0.059 0.000 1.083 111 L CA 1.870 56.739 54.840 0.049 0.000 0.752 111 L CB -0.755 41.372 42.059 0.113 0.000 0.899 111 L HN 0.056 nan 8.230 nan 0.000 0.433 112 S N -0.400 115.319 115.700 0.032 0.000 2.368 112 S HA -0.201 4.269 4.470 0.000 0.000 0.225 112 S C 2.094 176.717 174.600 0.038 0.000 1.030 112 S CA 1.416 59.613 58.200 -0.006 0.000 0.999 112 S CB -0.419 62.600 63.200 -0.301 0.000 0.844 112 S HN 0.476 nan 8.310 nan 0.000 0.459 113 R N 0.965 121.477 120.500 0.019 0.000 2.092 113 R HA -0.066 4.274 4.340 0.000 0.000 0.231 113 R C 2.206 178.538 176.300 0.055 0.000 1.119 113 R CA 1.300 57.443 56.100 0.071 0.000 0.970 113 R CB -0.168 30.163 30.300 0.051 0.000 0.864 113 R HN 0.467 nan 8.270 nan 0.000 0.440 114 Q N -0.029 119.791 119.800 0.032 0.000 2.172 114 Q HA -0.048 4.293 4.340 0.000 0.000 0.200 114 Q C 1.789 177.799 176.000 0.016 0.000 0.964 114 Q CA 1.069 56.884 55.803 0.020 0.000 0.855 114 Q CB 0.153 28.897 28.738 0.009 0.000 0.918 114 Q HN 0.345 nan 8.270 nan 0.000 0.444 115 L N 0.246 121.483 121.223 0.024 0.000 2.591 115 L HA -0.003 4.337 4.340 0.000 0.000 0.228 115 L C 1.591 178.481 176.870 0.033 0.000 1.133 115 L CA -0.347 54.501 54.840 0.012 0.000 0.880 115 L CB -0.050 42.008 42.059 -0.002 0.000 1.033 115 L HN 0.214 nan 8.230 nan 0.000 0.450 116 L N 1.412 122.674 121.223 0.065 0.000 2.021 116 L HA -0.166 4.174 4.340 0.000 0.000 0.215 116 L C -0.273 176.615 176.870 0.029 0.000 1.074 116 L CA 2.446 57.338 54.840 0.086 0.000 0.760 116 L CB -1.385 40.739 42.059 0.108 0.000 0.889 116 L HN 0.150 nan 8.230 nan 0.000 0.433 117 P HA -0.093 nan 4.420 nan 0.000 0.216 117 P C 1.548 178.800 177.300 -0.080 0.000 1.153 117 P CA 1.837 64.915 63.100 -0.035 0.000 0.844 117 P CB -0.140 31.540 31.700 -0.033 0.000 0.787 118 A N -0.820 121.955 122.820 -0.075 0.000 1.972 118 A HA -0.149 4.172 4.320 0.000 0.000 0.219 118 A C 2.156 179.686 177.584 -0.090 0.000 1.169 118 A CA 1.395 53.366 52.037 -0.110 0.000 0.635 118 A CB -1.620 17.343 19.000 -0.063 0.000 0.810 118 A HN 0.118 nan 8.150 nan 0.000 0.446 119 L N -1.334 119.870 121.223 -0.032 0.000 2.095 119 L HA -0.102 4.238 4.340 0.000 0.000 0.204 119 L C 2.809 179.669 176.870 -0.017 0.000 1.080 119 L CA 1.065 55.906 54.840 0.001 0.000 0.759 119 L CB -0.413 41.678 42.059 0.054 0.000 0.914 119 L HN 0.308 nan 8.230 nan 0.000 0.439 120 R N 0.115 120.596 120.500 -0.032 0.000 2.091 120 R HA -0.158 4.182 4.340 0.000 0.000 0.238 120 R C 2.423 178.677 176.300 -0.076 0.000 1.136 120 R CA 1.394 57.467 56.100 -0.045 0.000 0.959 120 R CB -0.603 29.672 30.300 -0.043 0.000 0.856 120 R HN 0.347 nan 8.270 nan 0.000 0.437 121 A N 1.096 123.819 122.820 -0.161 0.000 1.940 121 A HA -0.106 4.214 4.320 0.000 0.000 0.219 121 A C 2.148 179.637 177.584 -0.157 0.000 1.176 121 A CA 1.820 53.675 52.037 -0.302 0.000 0.631 121 A CB -0.390 18.144 19.000 -0.777 0.000 0.814 121 A HN 0.411 nan 8.150 nan 0.000 0.446 122 A N -1.718 121.065 122.820 -0.062 0.000 2.308 122 A HA 0.444 4.764 4.320 0.000 0.000 0.217 122 A C 1.084 178.706 177.584 0.064 0.000 1.216 122 A CA 0.850 52.954 52.037 0.112 0.000 0.864 122 A CB -0.478 18.600 19.000 0.130 0.000 0.902 122 A HN 0.805 nan 8.150 nan 0.000 0.499 123 S N -0.234 115.480 115.700 0.023 0.000 3.491 123 S HA -0.153 4.317 4.470 0.000 0.000 0.371 123 S C 0.930 175.543 174.600 0.022 0.000 0.980 123 S CA 0.418 58.627 58.200 0.014 0.000 1.204 123 S CB -1.704 61.504 63.200 0.013 0.000 0.915 123 S HN 1.245 nan 8.310 nan 0.000 0.482 124 G N -0.326 108.491 108.800 0.029 0.000 2.651 124 G HA2 0.381 4.342 3.960 0.000 0.000 0.260 124 G HA3 0.381 4.342 3.960 0.000 0.000 0.260 124 G C 0.147 175.065 174.900 0.030 0.000 1.216 124 G CA -0.009 45.113 45.100 0.037 0.000 0.913 124 G HN 0.701 nan 8.290 nan 0.000 0.535 125 C N 0.431 119.745 119.300 0.024 0.000 2.295 125 C HA 0.615 5.075 4.460 0.000 0.000 0.331 125 C C 0.048 175.030 174.990 -0.013 0.000 1.280 125 C CA -0.580 58.444 59.018 0.011 0.000 1.746 125 C CB -0.183 27.556 27.740 -0.002 0.000 2.328 125 C HN 0.434 nan 8.230 nan 0.000 0.521 126 V N 8.064 127.979 119.914 0.002 0.000 2.370 126 V HA 0.479 4.599 4.120 0.000 0.000 0.283 126 V C -0.044 175.943 176.094 -0.179 0.000 1.023 126 V CA -0.142 62.101 62.300 -0.094 0.000 0.857 126 V CB 1.229 33.062 31.823 0.017 0.000 0.985 126 V HN 0.728 nan 8.190 nan 0.000 0.443 127 I N 5.358 125.778 120.570 -0.249 0.000 2.436 127 I HA 0.455 4.625 4.170 0.000 0.000 0.289 127 I C -1.146 174.871 176.117 -0.167 0.000 1.010 127 I CA -0.551 60.660 61.300 -0.150 0.000 1.098 127 I CB 1.674 39.632 38.000 -0.071 0.000 1.266 127 I HN 0.475 nan 8.210 nan 0.000 0.434 128 Y N 5.987 126.359 120.300 0.120 0.000 2.331 128 Y HA 0.438 4.988 4.550 0.000 0.000 0.338 128 Y C 0.136 176.073 175.900 0.060 0.000 0.992 128 Y CA -1.029 57.136 58.100 0.109 0.000 1.121 128 Y CB 1.113 39.603 38.460 0.050 0.000 1.184 128 Y HN 0.257 nan 8.280 nan 0.000 0.469 129 I N 3.764 124.442 120.570 0.180 0.000 2.322 129 I HA 0.120 4.290 4.170 0.000 0.000 0.292 129 I C 0.074 176.243 176.117 0.086 0.000 1.060 129 I CA -0.187 61.174 61.300 0.102 0.000 1.309 129 I CB 0.022 38.056 38.000 0.056 0.000 1.415 129 I HN 0.687 nan 8.210 nan 0.000 0.492 142 T N 0.170 114.504 114.554 -0.367 0.000 3.009 142 T HA 0.200 4.550 4.350 0.000 0.000 0.258 142 T C 1.771 176.242 174.700 -0.381 0.000 1.063 142 T CA 1.264 63.239 62.100 -0.209 0.000 1.139 142 T CB -0.408 68.431 68.868 -0.048 0.000 0.890 142 T HN 0.539 nan 8.240 nan 0.000 0.471 143 I N 0.349 120.384 120.570 -0.891 0.000 2.252 143 I HA -0.137 4.033 4.170 0.000 0.000 0.245 143 I C 1.937 177.661 176.117 -0.655 0.000 1.102 143 I CA 1.230 61.747 61.300 -1.306 0.000 1.385 143 I CB -0.317 36.729 38.000 -1.590 0.000 1.064 143 I HN 0.280 nan 8.210 nan 0.000 0.414 144 Y N 0.984 121.029 120.300 -0.425 0.000 2.200 144 Y HA -0.094 4.456 4.550 0.000 0.000 0.290 144 Y C 2.728 178.568 175.900 -0.101 0.000 1.137 144 Y CA 0.456 58.405 58.100 -0.252 0.000 1.163 144 Y CB -1.565 36.781 38.460 -0.191 0.000 0.988 144 Y HN 0.081 nan 8.280 nan 0.000 0.518 145 A N 0.507 123.366 122.820 0.066 0.000 1.877 145 A HA -0.112 4.208 4.320 0.000 0.000 0.216 145 A C 2.543 180.274 177.584 0.245 0.000 1.186 145 A CA 2.250 54.386 52.037 0.165 0.000 0.620 145 A CB -1.267 17.817 19.000 0.141 0.000 0.822 145 A HN 0.395 nan 8.150 nan 0.000 0.443 146 A N 0.122 123.034 122.820 0.154 0.000 1.933 146 A HA -0.083 4.237 4.320 0.000 0.000 0.218 146 A C 2.538 180.244 177.584 0.203 0.000 1.175 146 A CA 2.401 54.574 52.037 0.226 0.000 0.628 146 A CB -0.940 18.291 19.000 0.385 0.000 0.814 146 A HN 1.010 nan 8.150 nan 0.000 0.444 147 S N 0.856 116.636 115.700 0.134 0.000 2.368 147 S HA -0.235 4.235 4.470 0.000 0.000 0.224 147 S C 2.010 176.661 174.600 0.086 0.000 1.029 147 S CA 1.544 59.820 58.200 0.127 0.000 0.988 147 S CB -0.467 62.818 63.200 0.140 0.000 0.838 147 S HN 0.758 nan 8.310 nan 0.000 0.462 148 K N 0.760 121.195 120.400 0.058 0.000 2.097 148 K HA -0.135 4.185 4.320 0.000 0.000 0.205 148 K C 1.893 178.437 176.600 -0.093 0.000 1.050 148 K CA 1.630 57.896 56.287 -0.035 0.000 0.938 148 K CB -0.625 31.826 32.500 -0.083 0.000 0.718 148 K HN 0.506 nan 8.250 nan 0.000 0.442 149 H N 0.566 119.655 119.070 0.032 0.000 2.389 149 H HA 0.061 4.617 4.556 0.000 0.000 0.299 149 H C 2.172 177.507 175.328 0.011 0.000 1.081 149 H CA 1.695 57.757 56.048 0.022 0.000 1.345 149 H CB -0.084 29.696 29.762 0.029 0.000 1.393 149 H HN 0.459 nan 8.280 nan 0.000 0.520 150 A N 0.819 123.713 122.820 0.122 0.000 1.883 150 A HA -0.167 4.153 4.320 0.000 0.000 0.217 150 A C 2.243 179.816 177.584 -0.018 0.000 1.186 150 A CA 1.561 53.634 52.037 0.060 0.000 0.624 150 A CB -0.792 18.253 19.000 0.075 0.000 0.822 150 A HN 0.337 nan 8.150 nan 0.000 0.444 151 L N -0.180 121.014 121.223 -0.048 0.000 1.989 151 L HA -0.169 4.171 4.340 0.000 0.000 0.211 151 L C 2.425 179.179 176.870 -0.193 0.000 1.071 151 L CA 2.656 57.407 54.840 -0.147 0.000 0.749 151 L CB -0.783 41.210 42.059 -0.111 0.000 0.890 151 L HN 0.427 nan 8.230 nan 0.000 0.431 152 R N -0.036 120.399 120.500 -0.110 0.000 2.091 152 R HA -0.091 4.249 4.340 0.000 0.000 0.238 152 R C 2.200 178.468 176.300 -0.053 0.000 1.136 152 R CA 1.752 57.804 56.100 -0.079 0.000 0.959 152 R CB -1.405 28.867 30.300 -0.047 0.000 0.856 152 R HN 0.487 nan 8.270 nan 0.000 0.437 153 G N 0.768 109.555 108.800 -0.022 0.000 2.440 153 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 153 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 153 G C 1.329 176.210 174.900 -0.030 0.000 1.154 153 G CA 0.932 46.030 45.100 -0.004 0.000 0.767 153 G HN 0.388 nan 8.290 nan 0.000 0.552 154 L N 1.465 122.634 121.223 -0.091 0.000 1.989 154 L HA 0.109 4.450 4.340 0.000 0.000 0.211 154 L C 3.020 179.818 176.870 -0.120 0.000 1.071 154 L CA 2.507 57.271 54.840 -0.127 0.000 0.749 154 L CB -0.915 40.997 42.059 -0.244 0.000 0.890 154 L HN 0.222 nan 8.230 nan 0.000 0.431 155 A N -0.759 121.898 122.820 -0.273 0.000 1.940 155 A HA -0.227 4.093 4.320 0.000 0.000 0.219 155 A C 1.993 179.645 177.584 0.112 0.000 1.176 155 A CA 1.998 53.957 52.037 -0.130 0.000 0.631 155 A CB -0.908 17.976 19.000 -0.192 0.000 0.814 155 A HN 0.604 nan 8.150 nan 0.000 0.446 156 D N -0.152 120.279 120.400 0.051 0.000 2.123 156 D HA 0.028 4.668 4.640 0.000 0.000 0.200 156 D C 2.267 178.612 176.300 0.075 0.000 0.976 156 D CA 1.483 55.524 54.000 0.067 0.000 0.831 156 D CB -0.459 40.366 40.800 0.042 0.000 0.974 156 D HN 0.410 nan 8.370 nan 0.000 0.469 157 A N 0.475 123.340 122.820 0.076 0.000 1.898 157 A HA -0.142 4.178 4.320 0.000 0.000 0.216 157 A C 2.084 179.744 177.584 0.126 0.000 1.181 157 A CA 0.794 52.879 52.037 0.080 0.000 0.620 157 A CB -0.997 18.044 19.000 0.069 0.000 0.819 157 A HN 0.183 nan 8.150 nan 0.000 0.442 158 F N 0.882 120.843 119.950 0.019 0.000 2.063 158 F HA -0.265 4.262 4.527 0.000 0.000 0.298 158 F C 2.378 178.218 175.800 0.066 0.000 1.109 158 F CA 2.274 60.308 58.000 0.057 0.000 1.212 158 F CB -0.462 38.604 39.000 0.110 0.000 0.973 158 F HN 0.262 nan 8.300 nan 0.000 0.480 159 R N 0.591 121.128 120.500 0.061 0.000 2.113 159 R HA -0.231 4.109 4.340 0.000 0.000 0.244 159 R C 2.227 178.470 176.300 -0.094 0.000 1.142 159 R CA 2.336 58.415 56.100 -0.035 0.000 0.953 159 R CB -0.303 30.034 30.300 0.062 0.000 0.860 159 R HN 0.318 nan 8.270 nan 0.000 0.438 160 K N -0.003 120.370 120.400 -0.045 0.000 2.148 160 K HA -0.128 4.192 4.320 0.000 0.000 0.204 160 K C 2.047 178.601 176.600 -0.076 0.000 1.050 160 K CA 1.384 57.644 56.287 -0.045 0.000 0.942 160 K CB -0.070 32.422 32.500 -0.013 0.000 0.724 160 K HN 0.379 nan 8.250 nan 0.000 0.446 161 E N 0.666 120.804 120.200 -0.104 0.000 2.153 161 E HA -0.149 4.201 4.350 0.000 0.000 0.194 161 E C 1.151 177.640 176.600 -0.184 0.000 0.988 161 E CA 0.892 57.219 56.400 -0.122 0.000 0.811 161 E CB 0.300 29.940 29.700 -0.100 0.000 0.746 161 E HN 0.204 nan 8.360 nan 0.000 0.466 162 E N -1.201 118.824 120.200 -0.292 0.000 2.562 162 E HA 0.153 4.503 4.350 0.000 0.000 0.214 162 E C 1.222 177.715 176.600 -0.178 0.000 0.979 162 E CA 0.150 56.379 56.400 -0.285 0.000 1.002 162 E CB 0.895 30.288 29.700 -0.511 0.000 1.048 162 E HN 0.155 nan 8.360 nan 0.000 0.488 163 A N 1.495 124.236 122.820 -0.132 0.000 1.902 163 A HA -0.221 4.099 4.320 0.000 0.000 0.217 163 A C 1.890 179.437 177.584 -0.061 0.000 1.181 163 A CA 1.682 53.670 52.037 -0.081 0.000 0.623 163 A CB -0.760 18.207 19.000 -0.055 0.000 0.818 163 A HN 0.265 nan 8.150 nan 0.000 0.443 164 N N 0.441 119.107 118.700 -0.057 0.000 2.348 164 N HA -0.124 4.616 4.740 0.000 0.000 0.185 164 N C 0.538 176.023 175.510 -0.042 0.000 1.019 164 N CA 1.124 54.148 53.050 -0.042 0.000 0.880 164 N CB -0.119 38.345 38.487 -0.038 0.000 0.965 164 N HN 0.479 nan 8.380 nan 0.000 0.437 165 N N -0.363 118.304 118.700 -0.055 0.000 2.270 165 N HA 0.098 4.838 4.740 0.000 0.000 0.198 165 N C 1.031 176.518 175.510 -0.040 0.000 1.117 165 N CA 0.638 53.660 53.050 -0.047 0.000 0.845 165 N CB 1.030 39.484 38.487 -0.054 0.000 0.980 165 N HN 0.316 nan 8.380 nan 0.000 0.486 166 G N 0.917 109.694 108.800 -0.038 0.000 2.195 166 G HA2 -0.265 3.695 3.960 0.000 0.000 0.246 166 G HA3 -0.265 3.695 3.960 0.000 0.000 0.246 166 G C 0.092 174.976 174.900 -0.026 0.000 0.984 166 G CA -0.309 44.775 45.100 -0.026 0.000 0.633 166 G HN 0.322 nan 8.290 nan 0.000 0.525 167 I N 1.775 122.319 120.570 -0.044 0.000 2.496 167 I HA 0.328 4.498 4.170 0.000 0.000 0.285 167 I C 0.979 177.078 176.117 -0.029 0.000 1.080 167 I CA -0.307 60.974 61.300 -0.033 0.000 1.404 167 I CB 0.669 38.637 38.000 -0.053 0.000 1.403 167 I HN 0.041 nan 8.210 nan 0.000 0.539 168 R N 5.343 125.844 120.500 0.002 0.000 2.346 168 R HA 0.650 4.990 4.340 0.000 0.000 0.311 168 R C -1.187 175.146 176.300 0.055 0.000 0.983 168 R CA -0.782 55.326 56.100 0.013 0.000 0.880 168 R CB 1.884 32.185 30.300 0.002 0.000 1.100 168 R HN 0.344 nan 8.270 nan 0.000 0.453 169 V N 1.530 121.495 119.914 0.085 0.000 2.487 169 V HA 0.418 4.538 4.120 0.000 0.000 0.298 169 V C -0.337 175.853 176.094 0.161 0.000 1.028 169 V CA -0.582 61.827 62.300 0.181 0.000 0.860 169 V CB 1.752 33.755 31.823 0.299 0.000 0.991 169 V HN 0.797 nan 8.190 nan 0.000 0.427 170 S N 2.997 118.797 115.700 0.167 0.000 2.547 170 S HA 0.739 5.209 4.470 0.000 0.000 0.281 170 S C -0.388 174.332 174.600 0.201 0.000 1.118 170 S CA -0.340 57.945 58.200 0.141 0.000 0.947 170 S CB 1.911 65.153 63.200 0.071 0.000 1.053 170 S HN 1.013 nan 8.310 nan 0.000 0.482 171 T N 1.054 115.715 114.554 0.180 0.000 2.794 171 T HA 0.707 5.057 4.350 0.000 0.000 0.280 171 T C -0.548 174.222 174.700 0.116 0.000 0.987 171 T CA -0.668 61.537 62.100 0.175 0.000 0.993 171 T CB 1.154 70.104 68.868 0.136 0.000 0.939 171 T HN 0.381 nan 8.240 nan 0.000 0.449 172 V N 3.452 123.430 119.914 0.106 0.000 2.394 172 V HA 0.482 4.602 4.120 0.000 0.000 0.282 172 V C 0.052 176.182 176.094 0.060 0.000 1.031 172 V CA -0.674 61.673 62.300 0.079 0.000 0.881 172 V CB 1.638 33.502 31.823 0.069 0.000 0.982 172 V HN 1.097 nan 8.190 nan 0.000 0.451 173 S N 7.258 122.985 115.700 0.045 0.000 2.516 173 S HA 0.435 4.905 4.470 0.000 0.000 0.268 173 S C -2.614 171.995 174.600 0.016 0.000 1.251 173 S CA -1.055 57.159 58.200 0.024 0.000 1.153 173 S CB 0.996 64.206 63.200 0.015 0.000 1.009 173 S HN 0.575 nan 8.310 nan 0.000 0.479 174 P HA 0.623 nan 4.420 nan 0.000 0.276 174 P C 0.217 177.519 177.300 0.003 0.000 1.244 174 P CA -0.136 62.969 63.100 0.008 0.000 0.801 174 P CB 1.017 32.718 31.700 0.002 0.000 1.006 175 G N 0.553 109.358 108.800 0.009 0.000 2.559 175 G HA2 0.557 4.517 3.960 0.000 0.000 0.291 175 G HA3 0.557 4.517 3.960 0.000 0.000 0.291 175 G C -3.302 171.610 174.900 0.021 0.000 1.424 175 G CA -1.162 43.944 45.100 0.010 0.000 0.786 175 G HN 0.272 nan 8.290 nan 0.000 0.485 176 P HA 0.402 nan 4.420 nan 0.000 0.276 176 P C -0.080 177.237 177.300 0.027 0.000 1.252 176 P CA 0.026 63.146 63.100 0.033 0.000 0.802 176 P CB 1.511 33.232 31.700 0.036 0.000 1.035 195 P HA 0.146 nan 4.420 nan 0.000 0.274 195 P C -0.030 177.355 177.300 0.142 0.000 1.231 195 P CA 0.563 63.742 63.100 0.130 0.000 0.790 195 P CB 1.189 32.986 31.700 0.160 0.000 0.951 196 E N 2.231 122.471 120.200 0.067 0.000 2.267 196 E HA -0.154 4.196 4.350 0.000 0.000 0.197 196 E C 1.355 177.960 176.600 0.008 0.000 0.998 196 E CA 0.991 57.413 56.400 0.038 0.000 0.830 196 E CB -0.658 29.047 29.700 0.008 0.000 0.751 196 E HN 0.535 nan 8.360 nan 0.000 0.491 197 I N -2.325 118.220 120.570 -0.042 0.000 3.444 197 I HA -0.061 4.109 4.170 0.000 0.000 0.287 197 I C 0.813 176.745 176.117 -0.309 0.000 1.302 197 I CA 0.426 61.618 61.300 -0.180 0.000 1.368 197 I CB -0.477 37.360 38.000 -0.272 0.000 1.048 197 I HN -0.100 nan 8.210 nan 0.000 0.487 198 Y N 1.802 122.094 120.300 -0.012 0.000 2.490 198 Y HA 0.382 4.932 4.550 0.000 0.000 0.281 198 Y C 0.999 176.893 175.900 -0.011 0.000 1.174 198 Y CA -0.319 57.774 58.100 -0.011 0.000 1.295 198 Y CB -0.176 38.279 38.460 -0.008 0.000 1.062 198 Y HN 0.113 nan 8.280 nan 0.000 0.522 199 I N 1.405 122.012 120.570 0.063 0.000 2.452 199 I HA -0.005 4.165 4.170 0.000 0.000 0.287 199 I C 0.268 176.388 176.117 0.004 0.000 1.079 199 I CA -0.280 61.041 61.300 0.035 0.000 1.387 199 I CB 0.425 38.436 38.000 0.018 0.000 1.404 199 I HN 0.010 nan 8.210 nan 0.000 0.522 200 E N 9.205 129.412 120.200 0.012 0.000 2.480 200 E HA -0.025 4.325 4.350 0.000 0.000 0.258 200 E C -1.449 175.143 176.600 -0.014 0.000 0.984 200 E CA -1.185 55.213 56.400 -0.003 0.000 0.930 200 E CB 0.385 30.087 29.700 0.004 0.000 0.936 200 E HN 0.380 nan 8.360 nan 0.000 0.466 201 P HA -0.182 nan 4.420 nan 0.000 0.221 201 P C 1.082 178.368 177.300 -0.024 0.000 1.145 201 P CA 1.542 64.623 63.100 -0.032 0.000 0.795 201 P CB 0.135 31.806 31.700 -0.048 0.000 0.775 202 K N 0.834 121.223 120.400 -0.018 0.000 2.209 202 K HA -0.150 4.170 4.320 0.000 0.000 0.204 202 K C 1.864 178.461 176.600 -0.005 0.000 1.048 202 K CA 1.277 57.557 56.287 -0.012 0.000 0.940 202 K CB -1.134 31.360 32.500 -0.009 0.000 0.729 202 K HN 0.269 nan 8.250 nan 0.000 0.451 203 E N 0.289 120.486 120.200 -0.004 0.000 2.216 203 E HA -0.019 4.331 4.350 0.000 0.000 0.192 203 E C 1.996 178.599 176.600 0.005 0.000 0.988 203 E CA 0.673 57.072 56.400 -0.001 0.000 0.834 203 E CB -0.071 29.628 29.700 -0.003 0.000 0.772 203 E HN 0.500 nan 8.360 nan 0.000 0.479 204 I N 1.436 122.007 120.570 0.002 0.000 2.226 204 I HA -0.180 3.990 4.170 0.000 0.000 0.245 204 I C 2.450 178.573 176.117 0.010 0.000 1.100 204 I CA 1.000 62.305 61.300 0.007 0.000 1.374 204 I CB -1.429 36.569 38.000 -0.003 0.000 1.057 204 I HN -0.054 nan 8.210 nan 0.000 0.413 205 A N 1.439 124.259 122.820 0.000 0.000 1.898 205 A HA -0.188 4.132 4.320 0.000 0.000 0.216 205 A C 2.037 179.633 177.584 0.021 0.000 1.181 205 A CA 1.665 53.702 52.037 -0.000 0.000 0.620 205 A CB -0.675 18.319 19.000 -0.011 0.000 0.819 205 A HN 0.417 nan 8.150 nan 0.000 0.442 206 N N 0.739 119.455 118.700 0.026 0.000 2.223 206 N HA -0.071 4.669 4.740 0.000 0.000 0.185 206 N C 1.734 177.297 175.510 0.088 0.000 1.016 206 N CA 1.429 54.507 53.050 0.046 0.000 0.863 206 N CB -0.581 37.920 38.487 0.024 0.000 0.983 206 N HN 0.484 nan 8.380 nan 0.000 0.429 207 A N 0.899 123.765 122.820 0.076 0.000 1.930 207 A HA -0.028 4.292 4.320 0.000 0.000 0.217 207 A C 2.298 179.971 177.584 0.148 0.000 1.175 207 A CA 0.790 52.906 52.037 0.131 0.000 0.627 207 A CB -0.583 18.471 19.000 0.091 0.000 0.815 207 A HN 0.181 nan 8.150 nan 0.000 0.443 208 I N -1.006 119.611 120.570 0.078 0.000 2.179 208 I HA -0.239 3.931 4.170 0.000 0.000 0.242 208 I C 2.628 178.774 176.117 0.047 0.000 1.088 208 I CA 1.573 62.898 61.300 0.043 0.000 1.357 208 I CB -0.206 37.793 38.000 -0.002 0.000 1.051 208 I HN 0.257 nan 8.210 nan 0.000 0.409 209 R N 1.085 121.623 120.500 0.064 0.000 2.096 209 R HA -0.272 4.068 4.340 0.000 0.000 0.240 209 R C 2.200 178.568 176.300 0.114 0.000 1.139 209 R CA 1.992 58.139 56.100 0.078 0.000 0.952 209 R CB -1.299 29.048 30.300 0.079 0.000 0.854 209 R HN 0.342 nan 8.270 nan 0.000 0.436 210 F N 0.039 119.996 119.950 0.012 0.000 2.126 210 F HA -0.151 4.376 4.527 0.000 0.000 0.299 210 F C 1.961 177.771 175.800 0.018 0.000 1.096 210 F CA 1.638 59.647 58.000 0.015 0.000 1.255 210 F CB -0.515 38.492 39.000 0.013 0.000 0.997 210 F HN -0.092 nan 8.300 nan 0.000 0.479 211 V N 2.045 121.886 119.914 -0.122 0.000 2.358 211 V HA -0.282 3.838 4.120 0.000 0.000 0.246 211 V C 2.491 178.484 176.094 -0.168 0.000 1.047 211 V CA 2.030 64.198 62.300 -0.221 0.000 1.035 211 V CB -0.807 30.983 31.823 -0.054 0.000 0.658 211 V HN 0.585 nan 8.190 nan 0.000 0.452 212 I N -2.212 118.311 120.570 -0.078 0.000 2.876 212 I HA -0.024 4.146 4.170 0.000 0.000 0.264 212 I C 1.617 177.712 176.117 -0.037 0.000 1.204 212 I CA 1.413 62.692 61.300 -0.035 0.000 1.485 212 I CB -0.548 37.464 38.000 0.019 0.000 1.103 212 I HN 0.158 nan 8.210 nan 0.000 0.446 213 D N 2.420 122.787 120.400 -0.055 0.000 2.347 213 D HA 0.214 4.855 4.640 0.000 0.000 0.213 213 D C 1.224 177.470 176.300 -0.090 0.000 0.985 213 D CA 0.471 54.446 54.000 -0.042 0.000 0.879 213 D CB 0.129 40.929 40.800 0.000 0.000 0.919 213 D HN 0.468 nan 8.370 nan 0.000 0.526 214 A N 0.656 123.366 122.820 -0.183 0.000 2.555 214 A HA 0.426 4.746 4.320 0.000 0.000 0.233 214 A C 1.205 178.735 177.584 -0.091 0.000 1.060 214 A CA 0.398 52.324 52.037 -0.184 0.000 0.759 214 A CB 0.061 18.901 19.000 -0.267 0.000 0.995 214 A HN 0.168 nan 8.150 nan 0.000 0.506 215 G N -0.328 108.434 108.800 -0.062 0.000 2.690 215 G HA2 0.419 4.379 3.960 0.000 0.000 0.239 215 G HA3 0.419 4.379 3.960 0.000 0.000 0.239 215 G C 0.924 175.805 174.900 -0.032 0.000 1.233 215 G CA 0.464 45.544 45.100 -0.034 0.000 0.847 215 G HN 1.223 nan 8.290 nan 0.000 0.588 216 E N -1.056 119.132 120.200 -0.021 0.000 2.268 216 E HA -0.079 4.271 4.350 0.000 0.000 0.195 216 E C 2.255 178.846 176.600 -0.016 0.000 0.995 216 E CA 1.636 58.025 56.400 -0.017 0.000 0.836 216 E CB -0.615 29.078 29.700 -0.011 0.000 0.763 216 E HN 0.867 nan 8.360 nan 0.000 0.491 217 T N -1.879 112.667 114.554 -0.014 0.000 3.278 217 T HA 0.292 4.642 4.350 0.000 0.000 0.251 217 T C 0.300 174.993 174.700 -0.012 0.000 1.039 217 T CA 0.464 62.558 62.100 -0.010 0.000 0.935 217 T CB -0.236 68.629 68.868 -0.006 0.000 1.034 217 T HN 0.161 nan 8.240 nan 0.000 0.575 218 T N 1.391 115.932 114.554 -0.021 0.000 2.894 218 T HA 0.466 4.816 4.350 0.000 0.000 0.309 218 T C -1.356 173.323 174.700 -0.035 0.000 1.208 218 T CA -0.905 61.180 62.100 -0.025 0.000 1.016 218 T CB 2.352 71.200 68.868 -0.033 0.000 1.192 218 T HN 0.190 nan 8.240 nan 0.000 0.491 219 Q N 1.480 121.263 119.800 -0.029 0.000 2.340 219 Q HA 0.445 4.785 4.340 0.000 0.000 0.268 219 Q C -0.822 175.158 176.000 -0.035 0.000 1.031 219 Q CA -0.931 54.854 55.803 -0.030 0.000 0.804 219 Q CB 2.289 31.022 28.738 -0.007 0.000 1.286 219 Q HN 0.479 nan 8.270 nan 0.000 0.448 220 I N 3.409 123.938 120.570 -0.068 0.000 2.294 220 I HA 0.016 4.186 4.170 0.000 0.000 0.295 220 I C 1.646 177.769 176.117 0.010 0.000 1.098 220 I CA 0.319 61.593 61.300 -0.044 0.000 1.277 220 I CB 0.162 38.077 38.000 -0.141 0.000 1.434 220 I HN 0.725 nan 8.210 nan 0.000 0.498 221 T N 2.200 116.777 114.554 0.038 0.000 3.054 221 T HA 0.036 4.386 4.350 0.000 0.000 0.259 221 T C 0.698 175.445 174.700 0.078 0.000 1.092 221 T CA 0.167 62.302 62.100 0.059 0.000 1.121 221 T CB 0.043 68.945 68.868 0.056 0.000 0.912 221 T HN 0.480 nan 8.240 nan 0.000 0.489 222 N N -0.346 118.402 118.700 0.080 0.000 2.308 222 N HA 0.495 5.235 4.740 0.000 0.000 0.283 222 N C -2.156 173.412 175.510 0.097 0.000 1.105 222 N CA -0.711 52.389 53.050 0.084 0.000 0.840 222 N CB 2.449 40.977 38.487 0.068 0.000 1.633 222 N HN -0.002 nan 8.380 nan 0.000 0.476 223 V N 2.158 122.129 119.914 0.095 0.000 2.525 223 V HA 0.417 4.537 4.120 0.000 0.000 0.299 223 V C -1.102 175.029 176.094 0.062 0.000 1.034 223 V CA -0.855 61.502 62.300 0.096 0.000 0.863 223 V CB 1.633 33.533 31.823 0.129 0.000 0.999 223 V HN 0.664 nan 8.190 nan 0.000 0.423 224 D N 3.883 124.310 120.400 0.046 0.000 2.274 224 D HA 0.503 5.143 4.640 0.000 0.000 0.239 224 D C -0.543 175.770 176.300 0.021 0.000 1.104 224 D CA -0.018 54.000 54.000 0.030 0.000 0.840 224 D CB 2.472 43.287 40.800 0.025 0.000 1.100 224 D HN 0.271 nan 8.370 nan 0.000 0.477 225 V N 3.109 123.034 119.914 0.019 0.000 2.540 225 V HA 0.555 4.675 4.120 0.000 0.000 0.302 225 V C 0.100 176.203 176.094 0.014 0.000 1.035 225 V CA -0.733 61.575 62.300 0.014 0.000 0.873 225 V CB 2.018 33.850 31.823 0.015 0.000 0.992 225 V HN 0.372 nan 8.190 nan 0.000 0.428 226 R N 3.567 124.075 120.500 0.013 0.000 2.771 226 R HA 0.694 5.034 4.340 0.000 0.000 0.274 226 R C -2.898 173.415 176.300 0.021 0.000 0.987 226 R CA -1.778 54.333 56.100 0.018 0.000 0.908 226 R CB 2.121 32.430 30.300 0.015 0.000 1.213 226 R HN 0.445 nan 8.270 nan 0.000 0.468 227 P HA 0.159 nan 4.420 nan 0.000 0.270 227 P C -0.966 176.347 177.300 0.021 0.000 1.223 227 P CA -0.403 62.722 63.100 0.041 0.000 0.785 227 P CB 0.684 32.423 31.700 0.066 0.000 0.923 228 R N 0.000 120.509 120.500 0.015 0.000 2.786 228 R HA 0.000 4.340 4.340 0.000 0.000 0.208 228 R CA 0.000 56.101 56.100 0.002 0.000 0.921 228 R CB 0.000 30.301 30.300 0.001 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535