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 2v5b_1_A DATA FIRST_RESID 3 DATA SEQUENCE SKPQPIAAAN WKCXXXXXLL VPLIETLNAA TFDHDVQCVV APTFLHIPMT DATA SEQUENCE KARLTNPKFQ IAAQNAXXXX XXXGNADALA SLKDYGISWV VLGHSERRLY DATA SEQUENCE YGETNEIVAE KVAQAXAAGF HVIVCVGETN EEREAGRTAA VVLTQLAAVA DATA SEQUENCE QKLSKEAWSR VVIAYEPVWA IGTGKVATPQ QAQEVHELLR RWVRSKLGTD DATA SEQUENCE IAAQLRILYG GSVTAKNART LYQMRDINGF LVGGASLKPE FVEIIEATK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.606 174.600 0.009 0.000 1.055 3 S CA 0.000 58.205 58.200 0.008 0.000 1.107 3 S CB 0.000 63.211 63.200 0.018 0.000 0.593 4 K N 1.690 122.097 120.400 0.011 0.000 2.202 4 K HA 0.550 4.853 4.320 -0.028 0.000 0.264 4 K C -2.077 174.551 176.600 0.046 0.000 1.010 4 K CA -1.216 55.081 56.287 0.016 0.000 0.940 4 K CB 0.367 32.866 32.500 -0.002 0.000 0.983 4 K HN 0.574 nan 8.250 nan 0.000 0.475 5 P HA -0.062 nan 4.420 nan 0.000 0.275 5 P C -0.910 176.442 177.300 0.087 0.000 1.270 5 P CA -0.430 62.711 63.100 0.069 0.000 0.791 5 P CB 0.379 32.125 31.700 0.076 0.000 1.089 6 Q N 1.051 120.899 119.800 0.081 0.000 2.263 6 Q HA 0.049 4.372 4.340 -0.028 0.000 0.289 6 Q C -1.896 174.149 176.000 0.074 0.000 1.061 6 Q CA -1.102 54.743 55.803 0.070 0.000 0.927 6 Q CB 0.019 28.789 28.738 0.055 0.000 1.154 6 Q HN 0.247 nan 8.270 nan 0.000 0.378 7 P HA 0.217 nan 4.420 nan 0.000 0.276 7 P C -0.735 176.533 177.300 -0.053 0.000 1.252 7 P CA -0.014 63.111 63.100 0.042 0.000 0.802 7 P CB 0.906 32.606 31.700 0.000 0.000 1.035 8 I N 0.303 120.834 120.570 -0.065 0.000 2.545 8 I HA 0.506 4.659 4.170 -0.028 0.000 0.292 8 I C -0.201 175.838 176.117 -0.131 0.000 1.040 8 I CA -1.017 60.208 61.300 -0.125 0.000 1.068 8 I CB 2.156 40.128 38.000 -0.047 0.000 1.251 8 I HN 0.295 nan 8.210 nan 0.000 0.424 9 A N 5.046 127.750 122.820 -0.193 0.000 2.293 9 A HA 0.859 5.163 4.320 -0.028 0.000 0.312 9 A C -0.464 177.136 177.584 0.026 0.000 1.309 9 A CA -0.455 51.550 52.037 -0.055 0.000 0.839 9 A CB 0.807 19.651 19.000 -0.259 0.000 1.155 9 A HN 0.747 nan 8.150 nan 0.000 0.501 10 A N 1.978 124.868 122.820 0.116 0.000 2.317 10 A HA 0.813 5.116 4.320 -0.028 0.000 0.327 10 A C 0.164 177.741 177.584 -0.012 0.000 1.178 10 A CA 0.008 52.044 52.037 -0.003 0.000 0.817 10 A CB 1.025 19.982 19.000 -0.072 0.000 1.189 10 A HN 2.003 nan 8.150 nan 0.000 0.489 11 A N 2.281 124.898 122.820 -0.338 0.000 2.287 11 A HA 0.595 4.898 4.320 -0.028 0.000 0.317 11 A C -0.263 176.957 177.584 -0.607 0.000 1.220 11 A CA -0.594 51.031 52.037 -0.686 0.000 0.835 11 A CB 0.117 18.294 19.000 -1.372 0.000 1.180 11 A HN 0.859 nan 8.150 nan 0.000 0.500 12 N N 2.590 121.113 118.700 -0.296 0.000 2.527 12 N HA 0.290 5.013 4.740 -0.028 0.000 0.236 12 N C -1.079 174.447 175.510 0.027 0.000 0.999 12 N CA -0.293 52.674 53.050 -0.139 0.000 0.935 12 N CB 0.301 38.780 38.487 -0.014 0.000 1.132 12 N HN 0.644 nan 8.380 nan 0.000 0.511 13 W N 4.044 125.301 121.300 -0.072 0.000 1.828 13 W HA 0.302 4.945 4.660 -0.029 0.000 0.369 13 W C 0.604 177.087 176.519 -0.059 0.000 0.764 13 W CA -0.761 56.546 57.345 -0.064 0.000 1.660 13 W CB -0.073 29.361 29.460 -0.044 0.000 1.843 13 W HN 0.540 nan 8.180 nan 0.000 0.286 14 K N 0.318 120.795 120.400 0.129 0.000 2.551 14 K HA -0.002 4.301 4.320 -0.028 0.000 0.192 14 K C 1.088 177.681 176.600 -0.012 0.000 1.027 14 K CA -0.005 56.295 56.287 0.021 0.000 1.059 14 K CB 0.298 32.783 32.500 -0.024 0.000 0.831 14 K HN 0.146 nan 8.250 nan 0.000 0.508 22 L N -0.646 120.433 121.223 -0.241 0.000 2.567 22 L HA 0.061 4.384 4.340 -0.028 0.000 0.225 22 L C 2.373 179.082 176.870 -0.269 0.000 1.119 22 L CA 0.811 55.450 54.840 -0.335 0.000 0.871 22 L CB 0.674 42.453 42.059 -0.467 0.000 1.036 22 L HN 0.450 nan 8.230 nan 0.000 0.459 23 V N 1.271 121.073 119.914 -0.187 0.000 2.282 23 V HA -0.211 3.892 4.120 -0.028 0.000 0.249 23 V C -0.060 175.967 176.094 -0.112 0.000 1.057 23 V CA 2.234 64.453 62.300 -0.135 0.000 1.032 23 V CB -1.730 30.032 31.823 -0.102 0.000 0.645 23 V HN 0.405 nan 8.190 nan 0.000 0.447 24 P HA -0.171 nan 4.420 nan 0.000 0.216 24 P C 1.962 179.218 177.300 -0.073 0.000 1.150 24 P CA 1.378 64.432 63.100 -0.077 0.000 0.837 24 P CB -0.029 31.629 31.700 -0.070 0.000 0.786 25 L N 0.219 121.373 121.223 -0.115 0.000 1.970 25 L HA -0.135 4.188 4.340 -0.028 0.000 0.212 25 L C 2.584 179.432 176.870 -0.035 0.000 1.071 25 L CA 1.780 56.564 54.840 -0.093 0.000 0.751 25 L CB -1.439 40.473 42.059 -0.245 0.000 0.889 25 L HN -0.213 nan 8.230 nan 0.000 0.432 26 I N -0.479 120.044 120.570 -0.078 0.000 2.315 26 I HA -0.293 3.860 4.170 -0.028 0.000 0.251 26 I C 2.439 178.525 176.117 -0.052 0.000 1.125 26 I CA 1.256 62.534 61.300 -0.035 0.000 1.392 26 I CB -0.406 37.569 38.000 -0.040 0.000 1.065 26 I HN 0.364 nan 8.210 nan 0.000 0.424 27 E N 0.785 120.954 120.200 -0.051 0.000 2.051 27 E HA -0.173 4.160 4.350 -0.028 0.000 0.192 27 E C 2.187 178.768 176.600 -0.032 0.000 0.991 27 E CA 1.938 58.312 56.400 -0.044 0.000 0.799 27 E CB -0.283 29.391 29.700 -0.043 0.000 0.748 27 E HN 0.373 nan 8.360 nan 0.000 0.449 28 T N 0.787 115.335 114.554 -0.010 0.000 2.708 28 T HA -0.154 4.179 4.350 -0.028 0.000 0.266 28 T C 1.635 176.349 174.700 0.023 0.000 1.037 28 T CA 1.159 63.269 62.100 0.017 0.000 1.146 28 T CB -0.289 68.612 68.868 0.055 0.000 0.865 28 T HN 0.025 nan 8.240 nan 0.000 0.435 29 L N 1.946 123.189 121.223 0.033 0.000 2.042 29 L HA -0.082 4.241 4.340 -0.028 0.000 0.210 29 L C 2.293 179.096 176.870 -0.112 0.000 1.076 29 L CA 1.513 56.342 54.840 -0.018 0.000 0.749 29 L CB -1.243 40.677 42.059 -0.231 0.000 0.893 29 L HN 0.211 nan 8.230 nan 0.000 0.432 30 N N -0.374 118.253 118.700 -0.122 0.000 2.120 30 N HA -0.117 4.606 4.740 -0.028 0.000 0.188 30 N C 1.813 177.276 175.510 -0.077 0.000 1.024 30 N CA 1.527 54.517 53.050 -0.100 0.000 0.852 30 N CB -0.266 38.173 38.487 -0.081 0.000 1.003 30 N HN 0.384 nan 8.380 nan 0.000 0.424 31 A N 0.389 123.166 122.820 -0.072 0.000 2.016 31 A HA 0.349 4.653 4.320 -0.028 0.000 0.217 31 A C 1.113 178.620 177.584 -0.128 0.000 1.162 31 A CA 0.545 52.535 52.037 -0.078 0.000 0.662 31 A CB -0.447 18.519 19.000 -0.056 0.000 0.812 31 A HN 0.284 nan 8.150 nan 0.000 0.450 32 A N -0.148 122.571 122.820 -0.168 0.000 2.477 32 A HA 0.486 4.789 4.320 -0.028 0.000 0.246 32 A C 0.204 177.437 177.584 -0.585 0.000 1.078 32 A CA 0.425 52.242 52.037 -0.367 0.000 0.770 32 A CB -0.106 18.684 19.000 -0.349 0.000 1.011 32 A HN 0.177 nan 8.150 nan 0.000 0.494 33 T N 2.757 116.943 114.554 -0.613 0.000 2.792 33 T HA 0.608 4.941 4.350 -0.028 0.000 0.280 33 T C -1.043 173.312 174.700 -0.575 0.000 0.990 33 T CA 0.025 61.829 62.100 -0.492 0.000 0.960 33 T CB 0.010 68.756 68.868 -0.203 0.000 0.939 33 T HN 0.357 nan 8.240 nan 0.000 0.439 34 F N 2.299 122.262 119.950 0.022 0.000 2.480 34 F HA 0.404 4.913 4.527 -0.030 0.000 0.329 34 F C 1.087 176.890 175.800 0.004 0.000 1.091 34 F CA -1.370 56.636 58.000 0.009 0.000 0.972 34 F CB 1.412 40.367 39.000 -0.075 0.000 1.150 34 F HN 0.554 nan 8.300 nan 0.000 0.467 35 D N -1.996 118.543 120.400 0.232 0.000 2.469 35 D HA 0.013 4.636 4.640 -0.028 0.000 0.213 35 D C 0.214 176.610 176.300 0.161 0.000 1.135 35 D CA 0.173 54.258 54.000 0.143 0.000 0.834 35 D CB -0.226 40.635 40.800 0.102 0.000 1.009 35 D HN 0.489 nan 8.370 nan 0.000 0.507 36 H N -0.912 118.193 119.070 0.059 0.000 2.615 36 H HA 0.500 5.039 4.556 -0.029 0.000 0.346 36 H C -0.943 174.382 175.328 -0.004 0.000 1.200 36 H CA -0.741 55.317 56.048 0.018 0.000 1.264 36 H CB 0.869 30.628 29.762 -0.004 0.000 1.699 36 H HN -0.188 nan 8.280 nan 0.000 0.567 37 D N 0.985 121.354 120.400 -0.051 0.000 2.338 37 D HA 0.262 4.886 4.640 -0.028 0.000 0.255 37 D C -0.971 175.184 176.300 -0.241 0.000 1.237 37 D CA -0.004 53.922 54.000 -0.123 0.000 0.883 37 D CB -0.031 40.760 40.800 -0.015 0.000 1.087 37 D HN 0.389 nan 8.370 nan 0.000 0.485 38 V N 4.201 123.883 119.914 -0.388 0.000 2.711 38 V HA 0.309 4.412 4.120 -0.028 0.000 0.304 38 V C -1.273 174.600 176.094 -0.368 0.000 1.097 38 V CA -0.815 61.247 62.300 -0.396 0.000 0.906 38 V CB 2.008 33.468 31.823 -0.604 0.000 1.015 38 V HN 0.481 nan 8.190 nan 0.000 0.427 39 Q N 5.248 124.870 119.800 -0.297 0.000 2.295 39 Q HA 0.465 4.788 4.340 -0.028 0.000 0.259 39 Q C -0.712 174.972 176.000 -0.527 0.000 0.976 39 Q CA 0.176 55.761 55.803 -0.362 0.000 0.923 39 Q CB 0.720 29.298 28.738 -0.266 0.000 1.185 39 Q HN 0.897 nan 8.270 nan 0.000 0.410 40 C N 3.231 122.105 119.300 -0.710 0.000 2.366 40 C HA 0.853 5.296 4.460 -0.028 0.000 0.345 40 C C -0.511 174.009 174.990 -0.784 0.000 1.209 40 C CA -0.777 57.693 59.018 -0.914 0.000 2.050 40 C CB 0.955 27.617 27.740 -1.797 0.000 2.359 40 C HN 0.669 nan 8.230 nan 0.000 0.527 41 V N 2.710 122.284 119.914 -0.566 0.000 2.733 41 V HA 0.642 4.745 4.120 -0.028 0.000 0.306 41 V C -0.514 175.381 176.094 -0.332 0.000 1.084 41 V CA -0.457 61.534 62.300 -0.514 0.000 0.905 41 V CB 1.836 33.247 31.823 -0.686 0.000 1.010 41 V HN 0.802 nan 8.190 nan 0.000 0.424 42 V N 1.221 120.940 119.914 -0.325 0.000 2.604 42 V HA 1.005 5.108 4.120 -0.028 0.000 0.305 42 V C 0.031 175.831 176.094 -0.490 0.000 1.043 42 V CA -0.734 61.170 62.300 -0.660 0.000 0.888 42 V CB 1.727 32.964 31.823 -0.977 0.000 0.995 42 V HN 1.185 nan 8.190 nan 0.000 0.429 43 A N 6.020 128.525 122.820 -0.524 0.000 2.664 43 A HA 0.874 5.177 4.320 -0.028 0.000 0.338 43 A C -2.612 174.903 177.584 -0.115 0.000 1.280 43 A CA -1.606 50.293 52.037 -0.230 0.000 0.809 43 A CB 0.517 19.433 19.000 -0.140 0.000 1.114 43 A HN 0.733 nan 8.150 nan 0.000 0.479 44 P HA 0.339 nan 4.420 nan 0.000 0.278 44 P C 0.559 177.874 177.300 0.025 0.000 1.266 44 P CA -0.061 63.170 63.100 0.218 0.000 0.807 44 P CB 0.600 32.517 31.700 0.362 0.000 1.094 45 T N -2.117 112.454 114.554 0.028 0.000 2.795 45 T HA 0.098 4.431 4.350 -0.028 0.000 0.314 45 T C 1.028 175.722 174.700 -0.010 0.000 1.069 45 T CA 0.104 62.170 62.100 -0.057 0.000 1.071 45 T CB -0.392 68.416 68.868 -0.099 0.000 0.988 45 T HN 0.123 nan 8.240 nan 0.000 0.543 46 F N 0.311 120.269 119.950 0.012 0.000 2.171 46 F HA 0.038 4.548 4.527 -0.028 0.000 0.300 46 F C 2.146 177.966 175.800 0.035 0.000 1.090 46 F CA 0.715 58.728 58.000 0.021 0.000 1.293 46 F CB -0.465 38.526 39.000 -0.015 0.000 1.013 46 F HN 0.339 nan 8.300 nan 0.000 0.486 47 L N -1.123 120.221 121.223 0.203 0.000 2.376 47 L HA -0.136 4.187 4.340 -0.028 0.000 0.219 47 L C 1.879 178.896 176.870 0.244 0.000 1.133 47 L CA 1.643 56.577 54.840 0.157 0.000 0.816 47 L CB -1.286 40.824 42.059 0.085 0.000 0.933 47 L HN 0.290 nan 8.230 nan 0.000 0.449 48 H N -2.179 116.939 119.070 0.081 0.000 2.586 48 H HA 0.188 4.723 4.556 -0.035 0.000 0.273 48 H C 2.105 177.494 175.328 0.102 0.000 0.997 48 H CA -0.212 55.881 56.048 0.075 0.000 1.177 48 H CB 0.932 30.737 29.762 0.072 0.000 1.471 48 H HN 0.213 nan 8.280 nan 0.000 0.538 49 I N 1.333 122.036 120.570 0.223 0.000 2.127 49 I HA -0.189 3.964 4.170 -0.028 0.000 0.241 49 I C -0.693 175.564 176.117 0.233 0.000 1.075 49 I CA 1.176 62.595 61.300 0.198 0.000 1.334 49 I CB -0.948 37.145 38.000 0.156 0.000 1.040 49 I HN 0.186 nan 8.210 nan 0.000 0.405 50 P HA -0.221 nan 4.420 nan 0.000 0.215 50 P C 1.749 179.136 177.300 0.145 0.000 1.157 50 P CA 1.618 64.862 63.100 0.239 0.000 0.868 50 P CB -0.148 31.656 31.700 0.174 0.000 0.788 51 M N -1.798 117.853 119.600 0.085 0.000 2.279 51 M HA -0.072 4.391 4.480 -0.028 0.000 0.264 51 M C 1.455 177.766 176.300 0.018 0.000 1.062 51 M CA 2.149 57.456 55.300 0.013 0.000 1.099 51 M CB -1.997 30.557 32.600 -0.077 0.000 1.394 51 M HN -0.273 nan 8.290 nan 0.000 0.426 52 T N 0.451 115.049 114.554 0.073 0.000 2.809 52 T HA -0.037 4.296 4.350 -0.028 0.000 0.260 52 T C 1.688 176.440 174.700 0.086 0.000 1.039 52 T CA 1.705 63.869 62.100 0.107 0.000 1.141 52 T CB -0.230 68.765 68.868 0.212 0.000 0.869 52 T HN 0.538 nan 8.240 nan 0.000 0.437 53 K N 2.106 122.569 120.400 0.106 0.000 2.103 53 K HA 0.045 4.348 4.320 -0.028 0.000 0.207 53 K C 2.264 178.876 176.600 0.021 0.000 1.048 53 K CA 1.430 57.754 56.287 0.061 0.000 0.930 53 K CB -0.626 31.919 32.500 0.075 0.000 0.716 53 K HN 0.228 nan 8.250 nan 0.000 0.444 54 A N 0.564 123.404 122.820 0.034 0.000 2.024 54 A HA -0.135 4.168 4.320 -0.028 0.000 0.220 54 A C 1.921 179.503 177.584 -0.003 0.000 1.164 54 A CA 1.769 53.813 52.037 0.012 0.000 0.643 54 A CB -0.301 18.710 19.000 0.018 0.000 0.806 54 A HN 0.430 nan 8.150 nan 0.000 0.451 55 R N -2.578 117.919 120.500 -0.004 0.000 2.342 55 R HA 0.262 4.585 4.340 -0.028 0.000 0.204 55 R C -0.298 175.987 176.300 -0.025 0.000 0.882 55 R CA -0.428 55.661 56.100 -0.019 0.000 1.041 55 R CB 0.025 30.307 30.300 -0.030 0.000 1.188 55 R HN 0.371 nan 8.270 nan 0.000 0.598 56 L N 2.264 123.479 121.223 -0.015 0.000 2.361 56 L HA 0.091 4.414 4.340 -0.028 0.000 0.278 56 L C 0.797 177.642 176.870 -0.041 0.000 1.113 56 L CA 1.023 55.838 54.840 -0.042 0.000 0.849 56 L CB 1.309 43.355 42.059 -0.022 0.000 1.155 56 L HN 0.197 nan 8.230 nan 0.000 0.452 57 T N -0.129 114.390 114.554 -0.058 0.000 2.958 57 T HA 0.155 4.488 4.350 -0.028 0.000 0.256 57 T C 0.805 175.499 174.700 -0.009 0.000 0.983 57 T CA -0.339 61.744 62.100 -0.029 0.000 0.924 57 T CB -0.345 68.506 68.868 -0.028 0.000 1.136 57 T HN 0.496 nan 8.240 nan 0.000 0.506 58 N N 4.156 122.837 118.700 -0.032 0.000 2.417 58 N HA 0.062 4.785 4.740 -0.028 0.000 0.272 58 N C -1.418 174.198 175.510 0.177 0.000 1.304 58 N CA -1.083 52.008 53.050 0.068 0.000 0.906 58 N CB 1.445 39.963 38.487 0.052 0.000 1.135 58 N HN 0.200 nan 8.380 nan 0.000 0.483 59 P HA -0.074 nan 4.420 nan 0.000 0.234 59 P C 0.384 177.756 177.300 0.120 0.000 1.167 59 P CA 0.895 64.059 63.100 0.105 0.000 0.763 59 P CB 0.342 32.079 31.700 0.062 0.000 0.835 60 K N -1.054 119.468 120.400 0.204 0.000 2.525 60 K HA 0.079 4.382 4.320 -0.028 0.000 0.192 60 K C 0.095 176.646 176.600 -0.080 0.000 1.029 60 K CA 0.342 56.666 56.287 0.060 0.000 1.029 60 K CB -0.114 32.430 32.500 0.072 0.000 0.814 60 K HN 0.188 nan 8.250 nan 0.000 0.503 61 F N 1.212 121.125 119.950 -0.062 0.000 2.458 61 F HA 0.251 4.758 4.527 -0.033 0.000 0.336 61 F C 0.492 176.196 175.800 -0.161 0.000 1.114 61 F CA -0.867 57.062 58.000 -0.119 0.000 0.987 61 F CB 1.373 40.343 39.000 -0.051 0.000 1.130 61 F HN -0.230 nan 8.300 nan 0.000 0.458 62 Q N 3.145 122.842 119.800 -0.172 0.000 2.257 62 Q HA 0.552 4.875 4.340 -0.028 0.000 0.262 62 Q C -0.606 175.297 176.000 -0.162 0.000 0.997 62 Q CA -0.717 54.968 55.803 -0.198 0.000 0.873 62 Q CB 3.095 31.549 28.738 -0.475 0.000 1.312 62 Q HN 0.611 nan 8.270 nan 0.000 0.450 63 I N 0.956 121.500 120.570 -0.044 0.000 2.392 63 I HA 0.512 4.665 4.170 -0.028 0.000 0.295 63 I C -0.248 175.893 176.117 0.040 0.000 0.985 63 I CA -0.599 60.692 61.300 -0.014 0.000 1.221 63 I CB 1.673 39.708 38.000 0.057 0.000 1.366 63 I HN 0.537 nan 8.210 nan 0.000 0.467 64 A N 4.665 127.491 122.820 0.011 0.000 2.374 64 A HA 0.889 5.192 4.320 -0.028 0.000 0.317 64 A C -0.379 177.217 177.584 0.020 0.000 1.094 64 A CA -0.573 51.532 52.037 0.114 0.000 0.765 64 A CB 1.403 20.472 19.000 0.114 0.000 1.268 64 A HN 0.771 nan 8.150 nan 0.000 0.438 65 A N 0.479 123.329 122.820 0.050 0.000 2.271 65 A HA 0.548 4.851 4.320 -0.028 0.000 0.288 65 A C 0.434 177.922 177.584 -0.159 0.000 1.094 65 A CA -0.334 51.569 52.037 -0.223 0.000 0.828 65 A CB 0.283 19.212 19.000 -0.118 0.000 1.091 65 A HN 0.845 nan 8.150 nan 0.000 0.493 66 Q N -0.422 119.165 119.800 -0.355 0.000 2.280 66 Q HA 0.161 4.484 4.340 -0.028 0.000 0.201 66 Q C -0.492 175.596 176.000 0.147 0.000 0.890 66 Q CA 0.053 55.835 55.803 -0.035 0.000 0.947 66 Q CB 0.210 28.873 28.738 -0.126 0.000 1.081 66 Q HN 0.667 nan 8.270 nan 0.000 0.502 67 N N -0.428 118.415 118.700 0.238 0.000 2.710 67 N HA 0.572 5.295 4.740 -0.028 0.000 0.257 67 N C -2.031 173.606 175.510 0.212 0.000 1.327 67 N CA -0.348 52.864 53.050 0.271 0.000 0.861 67 N CB 1.570 40.241 38.487 0.307 0.000 1.532 67 N HN 0.035 nan 8.380 nan 0.000 0.499 77 N N -0.914 117.744 118.700 -0.070 0.000 2.825 77 N HA 0.589 5.312 4.740 -0.028 0.000 0.253 77 N C 0.704 176.181 175.510 -0.055 0.000 1.426 77 N CA -0.059 52.958 53.050 -0.055 0.000 0.851 77 N CB 1.281 39.742 38.487 -0.044 0.000 1.470 77 N HN 0.339 nan 8.380 nan 0.000 0.517 78 A N -0.145 122.651 122.820 -0.039 0.000 1.933 78 A HA -0.176 4.128 4.320 -0.028 0.000 0.218 78 A C 1.129 178.712 177.584 -0.002 0.000 1.175 78 A CA 1.750 53.772 52.037 -0.025 0.000 0.628 78 A CB -0.536 18.456 19.000 -0.013 0.000 0.814 78 A HN 0.700 nan 8.150 nan 0.000 0.444 79 D N 0.127 120.525 120.400 -0.003 0.000 2.097 79 D HA -0.035 4.588 4.640 -0.028 0.000 0.197 79 D C 2.301 178.612 176.300 0.018 0.000 0.984 79 D CA 1.566 55.572 54.000 0.010 0.000 0.826 79 D CB -0.621 40.180 40.800 0.002 0.000 0.973 79 D HN 0.398 nan 8.370 nan 0.000 0.460 80 A N 0.859 123.675 122.820 -0.006 0.000 1.917 80 A HA -0.176 4.127 4.320 -0.028 0.000 0.219 80 A C 2.418 180.023 177.584 0.036 0.000 1.182 80 A CA 1.149 53.182 52.037 -0.007 0.000 0.633 80 A CB -0.888 18.079 19.000 -0.055 0.000 0.819 80 A HN 0.205 nan 8.150 nan 0.000 0.448 81 L N -0.891 120.333 121.223 0.001 0.000 2.017 81 L HA -0.206 4.117 4.340 -0.028 0.000 0.208 81 L C 3.133 180.152 176.870 0.248 0.000 1.073 81 L CA 1.187 56.036 54.840 0.015 0.000 0.745 81 L CB -0.572 41.385 42.059 -0.170 0.000 0.894 81 L HN 0.429 nan 8.230 nan 0.000 0.432 82 A N -0.046 122.872 122.820 0.164 0.000 1.948 82 A HA -0.267 4.036 4.320 -0.028 0.000 0.220 82 A C 2.523 180.206 177.584 0.166 0.000 1.177 82 A CA 2.369 54.505 52.037 0.165 0.000 0.636 82 A CB -0.771 18.287 19.000 0.098 0.000 0.815 82 A HN 0.558 nan 8.150 nan 0.000 0.449 83 S N -1.003 114.783 115.700 0.143 0.000 2.395 83 S HA -0.048 4.405 4.470 -0.028 0.000 0.225 83 S C 1.817 176.537 174.600 0.201 0.000 1.027 83 S CA 1.119 59.402 58.200 0.138 0.000 0.965 83 S CB -0.532 62.719 63.200 0.085 0.000 0.812 83 S HN 0.248 nan 8.310 nan 0.000 0.482 84 L N 2.112 123.485 121.223 0.250 0.000 2.013 84 L HA -0.035 4.288 4.340 -0.028 0.000 0.212 84 L C 2.582 179.662 176.870 0.349 0.000 1.073 84 L CA 2.086 57.137 54.840 0.352 0.000 0.753 84 L CB -1.058 41.291 42.059 0.483 0.000 0.890 84 L HN 0.356 nan 8.230 nan 0.000 0.432 85 K N -0.389 120.201 120.400 0.316 0.000 2.057 85 K HA -0.195 4.108 4.320 -0.028 0.000 0.206 85 K C 1.881 178.540 176.600 0.099 0.000 1.050 85 K CA 1.791 58.144 56.287 0.110 0.000 0.935 85 K CB -0.525 32.051 32.500 0.128 0.000 0.715 85 K HN 0.360 nan 8.250 nan 0.000 0.439 86 D N -1.198 119.289 120.400 0.145 0.000 2.144 86 D HA -0.180 4.444 4.640 -0.028 0.000 0.199 86 D C 1.373 177.765 176.300 0.153 0.000 0.984 86 D CA 0.875 54.949 54.000 0.124 0.000 0.834 86 D CB -0.126 40.748 40.800 0.124 0.000 0.955 86 D HN 0.377 nan 8.370 nan 0.000 0.465 87 Y N -0.417 119.926 120.300 0.072 0.000 2.680 87 Y HA 0.069 4.601 4.550 -0.030 0.000 0.303 87 Y C 1.444 177.380 175.900 0.059 0.000 1.166 87 Y CA 0.904 59.047 58.100 0.072 0.000 1.344 87 Y CB 0.192 38.712 38.460 0.100 0.000 1.002 87 Y HN 0.108 nan 8.280 nan 0.000 0.537 88 G N 0.182 109.016 108.800 0.056 0.000 2.144 88 G HA2 -0.216 3.727 3.960 -0.028 0.000 0.218 88 G HA3 -0.216 3.727 3.960 -0.028 0.000 0.218 88 G C -0.382 174.543 174.900 0.041 0.000 0.988 88 G CA 0.051 45.145 45.100 -0.011 0.000 0.659 88 G HN 0.134 nan 8.290 nan 0.000 0.522 89 I N 2.127 122.765 120.570 0.113 0.000 2.330 89 I HA 0.546 4.699 4.170 -0.028 0.000 0.289 89 I C 1.043 177.103 176.117 -0.095 0.000 1.001 89 I CA -0.489 60.893 61.300 0.137 0.000 1.193 89 I CB 1.215 39.389 38.000 0.291 0.000 1.345 89 I HN 0.381 nan 8.210 nan 0.000 0.461 90 S N 3.197 118.808 115.700 -0.149 0.000 2.937 90 S HA 0.284 4.737 4.470 -0.028 0.000 0.252 90 S C -0.698 173.728 174.600 -0.290 0.000 1.022 90 S CA -0.538 57.238 58.200 -0.707 0.000 1.079 90 S CB -0.059 62.862 63.200 -0.466 0.000 1.035 90 S HN 0.455 nan 8.310 nan 0.000 0.594 91 W N 0.551 121.867 121.300 0.027 0.000 2.761 91 W HA 0.776 5.420 4.660 -0.027 0.000 0.340 91 W C -0.596 176.129 176.519 0.345 0.000 1.072 91 W CA -0.810 56.661 57.345 0.210 0.000 1.215 91 W CB 1.873 31.370 29.460 0.062 0.000 1.420 91 W HN 0.036 nan 8.180 nan 0.000 0.519 92 V N 2.953 123.160 119.914 0.488 0.000 3.049 92 V HA 0.728 4.831 4.120 -0.028 0.000 0.309 92 V C -1.698 174.508 176.094 0.187 0.000 1.148 92 V CA -1.027 61.441 62.300 0.280 0.000 0.990 92 V CB 2.306 34.209 31.823 0.134 0.000 1.039 92 V HN 0.247 nan 8.190 nan 0.000 0.430 93 V N 6.809 126.797 119.914 0.123 0.000 2.417 93 V HA 0.624 4.727 4.120 -0.028 0.000 0.291 93 V C -0.241 175.842 176.094 -0.019 0.000 1.024 93 V CA -0.395 61.913 62.300 0.013 0.000 0.861 93 V CB 1.268 33.072 31.823 -0.031 0.000 0.985 93 V HN 0.723 nan 8.190 nan 0.000 0.436 94 L N 2.810 123.945 121.223 -0.147 0.000 2.327 94 L HA 0.832 5.155 4.340 -0.028 0.000 0.258 94 L C 1.006 177.785 176.870 -0.153 0.000 1.024 94 L CA -0.399 54.401 54.840 -0.067 0.000 0.825 94 L CB 2.132 44.176 42.059 -0.025 0.000 1.386 94 L HN 0.810 nan 8.230 nan 0.000 0.417 95 G N -0.412 108.387 108.800 -0.002 0.000 2.143 95 G HA2 -0.205 3.738 3.960 -0.028 0.000 0.249 95 G HA3 -0.205 3.738 3.960 -0.028 0.000 0.249 95 G C 0.245 175.151 174.900 0.009 0.000 0.981 95 G CA -0.257 44.839 45.100 -0.007 0.000 0.665 95 G HN 0.714 nan 8.290 nan 0.000 0.528 96 H N 1.009 120.079 119.070 -0.000 0.000 3.064 96 H HA 0.156 4.696 4.556 -0.027 0.000 0.329 96 H C 2.101 177.441 175.328 0.019 0.000 1.020 96 H CA 0.901 56.949 56.048 0.001 0.000 1.402 96 H CB 0.838 30.595 29.762 -0.008 0.000 1.379 96 H HN 0.473 nan 8.280 nan 0.000 0.594 97 S N 2.406 118.180 115.700 0.123 0.000 2.383 97 S HA -0.258 4.195 4.470 -0.028 0.000 0.229 97 S C 1.853 176.539 174.600 0.144 0.000 1.030 97 S CA 1.361 59.617 58.200 0.094 0.000 1.002 97 S CB -0.092 63.143 63.200 0.059 0.000 0.829 97 S HN 0.734 nan 8.310 nan 0.000 0.467 98 E N 1.642 121.962 120.200 0.200 0.000 2.118 98 E HA -0.136 4.197 4.350 -0.028 0.000 0.195 98 E C 2.261 179.087 176.600 0.378 0.000 0.992 98 E CA 1.268 57.864 56.400 0.326 0.000 0.804 98 E CB -0.134 29.702 29.700 0.228 0.000 0.741 98 E HN 0.624 nan 8.360 nan 0.000 0.458 99 R N -0.462 120.172 120.500 0.223 0.000 2.127 99 R HA 0.123 4.446 4.340 -0.028 0.000 0.217 99 R C 2.517 178.932 176.300 0.191 0.000 1.074 99 R CA 0.812 57.043 56.100 0.218 0.000 0.991 99 R CB -0.085 30.246 30.300 0.052 0.000 0.895 99 R HN 0.098 nan 8.270 nan 0.000 0.450 100 R N 0.580 121.151 120.500 0.117 0.000 2.091 100 R HA -0.100 4.223 4.340 -0.028 0.000 0.238 100 R C 2.089 178.370 176.300 -0.031 0.000 1.136 100 R CA 1.333 57.459 56.100 0.044 0.000 0.959 100 R CB -0.248 30.066 30.300 0.023 0.000 0.856 100 R HN 0.185 nan 8.270 nan 0.000 0.437 101 L N -1.860 119.293 121.223 -0.117 0.000 2.249 101 L HA -0.010 4.313 4.340 -0.028 0.000 0.207 101 L C 1.150 177.690 176.870 -0.551 0.000 1.090 101 L CA 0.884 55.456 54.840 -0.447 0.000 0.802 101 L CB 0.149 41.714 42.059 -0.823 0.000 0.947 101 L HN 0.174 nan 8.230 nan 0.000 0.453 102 Y N -3.702 116.642 120.300 0.073 0.000 2.471 102 Y HA 0.155 4.689 4.550 -0.026 0.000 0.249 102 Y C 0.486 176.228 175.900 -0.264 0.000 1.116 102 Y CA -0.327 57.728 58.100 -0.075 0.000 1.240 102 Y CB 0.625 39.032 38.460 -0.087 0.000 1.251 102 Y HN -0.024 nan 8.280 nan 0.000 0.527 103 Y N -0.560 119.805 120.300 0.109 0.000 2.719 103 Y HA 0.435 4.968 4.550 -0.028 0.000 0.251 103 Y C 1.387 177.306 175.900 0.031 0.000 1.159 103 Y CA -0.450 57.690 58.100 0.067 0.000 1.166 103 Y CB 1.098 39.594 38.460 0.059 0.000 1.219 103 Y HN 0.106 nan 8.280 nan 0.000 0.551 104 G N 0.867 109.726 108.800 0.099 0.000 2.179 104 G HA2 -0.368 3.575 3.960 -0.028 0.000 0.257 104 G HA3 -0.368 3.575 3.960 -0.028 0.000 0.257 104 G C 0.100 175.033 174.900 0.055 0.000 1.010 104 G CA 0.316 45.447 45.100 0.051 0.000 0.736 104 G HN 0.368 nan 8.290 nan 0.000 0.513 105 E N 1.938 122.182 120.200 0.074 0.000 1.802 105 E HA 0.442 4.775 4.350 -0.028 0.000 0.265 105 E C 1.462 178.078 176.600 0.028 0.000 1.168 105 E CA 0.485 56.919 56.400 0.056 0.000 1.033 105 E CB -0.275 29.471 29.700 0.076 0.000 1.095 105 E HN 0.545 nan 8.360 nan 0.000 0.436 106 T N -0.077 114.486 114.554 0.015 0.000 2.680 106 T HA 0.002 4.335 4.350 -0.028 0.000 0.314 106 T C 1.155 175.855 174.700 -0.000 0.000 1.045 106 T CA 0.059 62.160 62.100 0.002 0.000 1.025 106 T CB 0.605 69.473 68.868 0.000 0.000 1.000 106 T HN 0.454 nan 8.240 nan 0.000 0.535 107 N N 0.363 119.059 118.700 -0.007 0.000 2.166 107 N HA -0.117 4.606 4.740 -0.028 0.000 0.186 107 N C 1.807 177.309 175.510 -0.012 0.000 1.019 107 N CA 1.182 54.224 53.050 -0.013 0.000 0.856 107 N CB -0.110 38.366 38.487 -0.019 0.000 0.993 107 N HN 0.658 nan 8.380 nan 0.000 0.426 108 E N 0.959 121.155 120.200 -0.007 0.000 2.072 108 E HA -0.014 4.319 4.350 -0.028 0.000 0.190 108 E C 1.884 178.479 176.600 -0.009 0.000 0.982 108 E CA 0.513 56.909 56.400 -0.006 0.000 0.803 108 E CB -0.091 29.608 29.700 -0.002 0.000 0.755 108 E HN 0.350 nan 8.360 nan 0.000 0.453 109 I N 0.150 120.718 120.570 -0.005 0.000 2.163 109 I HA -0.282 3.871 4.170 -0.028 0.000 0.243 109 I C 2.033 178.144 176.117 -0.009 0.000 1.085 109 I CA 0.924 62.222 61.300 -0.004 0.000 1.347 109 I CB -0.293 37.711 38.000 0.007 0.000 1.044 109 I HN 0.017 nan 8.210 nan 0.000 0.408 110 V N 1.032 120.942 119.914 -0.007 0.000 2.295 110 V HA -0.296 3.807 4.120 -0.028 0.000 0.246 110 V C 2.731 178.803 176.094 -0.035 0.000 1.049 110 V CA 1.988 64.279 62.300 -0.015 0.000 1.024 110 V CB -1.046 30.770 31.823 -0.012 0.000 0.648 110 V HN 0.504 nan 8.190 nan 0.000 0.447 111 A N 0.016 122.815 122.820 -0.035 0.000 1.908 111 A HA -0.248 4.055 4.320 -0.028 0.000 0.218 111 A C 2.339 179.893 177.584 -0.050 0.000 1.181 111 A CA 2.482 54.491 52.037 -0.047 0.000 0.627 111 A CB -0.826 18.157 19.000 -0.029 0.000 0.818 111 A HN 0.634 nan 8.150 nan 0.000 0.445 112 E N 0.373 120.551 120.200 -0.037 0.000 2.077 112 E HA -0.219 4.114 4.350 -0.028 0.000 0.193 112 E C 2.000 178.568 176.600 -0.054 0.000 0.989 112 E CA 1.660 58.037 56.400 -0.039 0.000 0.800 112 E CB -0.670 29.013 29.700 -0.028 0.000 0.746 112 E HN 0.770 nan 8.360 nan 0.000 0.452 113 K N -0.086 120.282 120.400 -0.053 0.000 2.063 113 K HA -0.080 4.223 4.320 -0.028 0.000 0.208 113 K C 2.363 178.906 176.600 -0.095 0.000 1.048 113 K CA 1.391 57.637 56.287 -0.068 0.000 0.928 113 K CB -0.336 32.136 32.500 -0.046 0.000 0.713 113 K HN 0.294 nan 8.250 nan 0.000 0.442 114 V N 1.400 121.256 119.914 -0.096 0.000 2.295 114 V HA -0.264 3.839 4.120 -0.028 0.000 0.246 114 V C 2.400 178.413 176.094 -0.136 0.000 1.049 114 V CA 2.037 64.261 62.300 -0.126 0.000 1.024 114 V CB -0.754 30.981 31.823 -0.147 0.000 0.648 114 V HN 0.361 nan 8.190 nan 0.000 0.447 115 A N -0.750 122.001 122.820 -0.114 0.000 1.883 115 A HA -0.260 4.043 4.320 -0.028 0.000 0.217 115 A C 2.204 179.735 177.584 -0.088 0.000 1.186 115 A CA 1.750 53.727 52.037 -0.099 0.000 0.624 115 A CB -0.507 18.451 19.000 -0.070 0.000 0.822 115 A HN 0.523 nan 8.150 nan 0.000 0.444 116 Q N 0.064 119.811 119.800 -0.087 0.000 2.061 116 Q HA -0.028 4.295 4.340 -0.028 0.000 0.204 116 Q C 1.650 177.579 176.000 -0.119 0.000 0.984 116 Q CA 1.110 56.860 55.803 -0.089 0.000 0.846 116 Q CB -1.179 27.503 28.738 -0.093 0.000 0.902 116 Q HN 0.647 nan 8.270 nan 0.000 0.421 120 A N 0.049 122.909 122.820 0.068 0.000 2.238 120 A HA 0.458 4.761 4.320 -0.028 0.000 0.208 120 A C 1.892 179.621 177.584 0.241 0.000 1.177 120 A CA 1.260 53.403 52.037 0.176 0.000 0.804 120 A CB -0.872 18.263 19.000 0.225 0.000 0.823 120 A HN 2.328 nan 8.150 nan 0.000 0.482 121 G N -1.921 106.965 108.800 0.142 0.000 2.132 121 G HA2 -0.228 3.715 3.960 -0.028 0.000 0.228 121 G HA3 -0.228 3.715 3.960 -0.028 0.000 0.228 121 G C -0.140 174.755 174.900 -0.007 0.000 1.000 121 G CA 0.035 45.155 45.100 0.034 0.000 0.693 121 G HN 0.258 nan 8.290 nan 0.000 0.515 122 F N 0.484 120.349 119.950 -0.141 0.000 2.371 122 F HA 0.619 5.128 4.527 -0.031 0.000 0.329 122 F C 1.220 176.802 175.800 -0.364 0.000 1.107 122 F CA -0.773 57.124 58.000 -0.171 0.000 1.137 122 F CB 0.754 39.688 39.000 -0.109 0.000 1.214 122 F HN 0.132 nan 8.300 nan 0.000 0.536 123 H N 0.377 119.142 119.070 -0.508 0.000 2.652 123 H HA 0.520 5.059 4.556 -0.028 0.000 0.349 123 H C -0.706 174.339 175.328 -0.472 0.000 1.099 123 H CA -0.105 55.448 56.048 -0.825 0.000 1.417 123 H CB 0.796 29.279 29.762 -2.133 0.000 1.457 123 H HN 0.213 nan 8.280 nan 0.000 0.568 124 V N 5.012 124.796 119.914 -0.217 0.000 2.638 124 V HA 0.269 4.373 4.120 -0.028 0.000 0.306 124 V C -0.091 176.007 176.094 0.006 0.000 1.052 124 V CA -0.704 61.564 62.300 -0.053 0.000 0.885 124 V CB 1.804 33.566 31.823 -0.103 0.000 0.999 124 V HN 0.625 nan 8.190 nan 0.000 0.424 125 I N 5.270 125.898 120.570 0.096 0.000 2.330 125 I HA 0.480 4.633 4.170 -0.028 0.000 0.289 125 I C -0.255 175.851 176.117 -0.018 0.000 1.001 125 I CA -0.808 60.542 61.300 0.082 0.000 1.193 125 I CB 1.792 39.874 38.000 0.137 0.000 1.345 125 I HN 0.541 nan 8.210 nan 0.000 0.461 126 V N 3.803 123.693 119.914 -0.039 0.000 2.384 126 V HA 0.477 4.580 4.120 -0.028 0.000 0.287 126 V C -0.083 175.974 176.094 -0.061 0.000 1.020 126 V CA -0.644 61.612 62.300 -0.073 0.000 0.850 126 V CB 0.973 32.743 31.823 -0.088 0.000 0.987 126 V HN 0.789 nan 8.190 nan 0.000 0.436 127 C N 5.917 125.159 119.300 -0.096 0.000 2.527 127 C HA 0.765 5.208 4.460 -0.028 0.000 0.396 127 C C 0.637 175.617 174.990 -0.015 0.000 1.289 127 C CA -0.143 58.836 59.018 -0.066 0.000 2.047 127 C CB 0.202 27.869 27.740 -0.122 0.000 2.568 127 C HN 1.099 nan 8.230 nan 0.000 0.573 128 V N 1.207 121.145 119.914 0.041 0.000 3.074 128 V HA 1.110 5.213 4.120 -0.028 0.000 0.314 128 V C -0.133 176.070 176.094 0.182 0.000 1.117 128 V CA -0.012 62.337 62.300 0.082 0.000 1.014 128 V CB 1.544 33.403 31.823 0.059 0.000 1.057 128 V HN 1.396 nan 8.190 nan 0.000 0.438 129 G N 1.296 110.213 108.800 0.195 0.000 2.384 129 G HA2 0.489 4.432 3.960 -0.028 0.000 0.300 129 G HA3 0.489 4.432 3.960 -0.028 0.000 0.300 129 G C -1.511 173.529 174.900 0.232 0.000 1.582 129 G CA -0.122 45.156 45.100 0.296 0.000 0.875 129 G HN 1.314 nan 8.290 nan 0.000 0.628 130 E N -0.051 120.351 120.200 0.336 0.000 2.221 130 E HA 0.710 5.043 4.350 -0.028 0.000 0.268 130 E C 0.269 177.035 176.600 0.277 0.000 0.933 130 E CA -0.328 56.216 56.400 0.239 0.000 0.809 130 E CB 1.700 31.519 29.700 0.197 0.000 1.190 130 E HN 0.776 nan 8.360 nan 0.000 0.406 131 T N -0.241 114.421 114.554 0.181 0.000 2.788 131 T HA 0.108 4.441 4.350 -0.028 0.000 0.280 131 T C 1.000 175.835 174.700 0.225 0.000 0.984 131 T CA -0.116 62.097 62.100 0.190 0.000 0.972 131 T CB 0.741 69.672 68.868 0.105 0.000 1.039 131 T HN 0.561 nan 8.240 nan 0.000 0.530 132 N N 0.543 119.390 118.700 0.246 0.000 2.166 132 N HA -0.142 4.581 4.740 -0.028 0.000 0.186 132 N C 1.598 177.171 175.510 0.105 0.000 1.019 132 N CA 1.739 54.924 53.050 0.224 0.000 0.856 132 N CB -0.354 38.271 38.487 0.229 0.000 0.993 132 N HN 0.754 nan 8.380 nan 0.000 0.426 133 E N 0.464 120.715 120.200 0.085 0.000 2.077 133 E HA -0.159 4.174 4.350 -0.028 0.000 0.193 133 E C 1.809 178.427 176.600 0.029 0.000 0.989 133 E CA 1.380 57.809 56.400 0.048 0.000 0.800 133 E CB -0.294 29.432 29.700 0.042 0.000 0.746 133 E HN 0.550 nan 8.360 nan 0.000 0.452 134 E N 0.376 120.599 120.200 0.038 0.000 2.106 134 E HA -0.129 4.205 4.350 -0.028 0.000 0.192 134 E C 2.156 178.751 176.600 -0.010 0.000 0.984 134 E CA 0.716 57.128 56.400 0.019 0.000 0.806 134 E CB -0.071 29.649 29.700 0.033 0.000 0.750 134 E HN 0.104 nan 8.360 nan 0.000 0.458 135 R N 1.285 121.769 120.500 -0.028 0.000 2.073 135 R HA -0.166 4.157 4.340 -0.028 0.000 0.234 135 R C 1.909 178.142 176.300 -0.110 0.000 1.134 135 R CA 1.530 57.550 56.100 -0.132 0.000 0.952 135 R CB 0.030 30.142 30.300 -0.314 0.000 0.850 135 R HN 0.135 nan 8.270 nan 0.000 0.433 136 E N -0.606 119.555 120.200 -0.066 0.000 2.265 136 E HA -0.141 4.192 4.350 -0.028 0.000 0.196 136 E C 1.201 177.781 176.600 -0.033 0.000 0.996 136 E CA 0.904 57.276 56.400 -0.045 0.000 0.832 136 E CB 0.084 29.777 29.700 -0.012 0.000 0.756 136 E HN 0.435 nan 8.360 nan 0.000 0.491 137 A N 0.023 122.827 122.820 -0.027 0.000 2.307 137 A HA 0.305 4.608 4.320 -0.028 0.000 0.218 137 A C 1.540 179.109 177.584 -0.025 0.000 1.228 137 A CA 0.613 52.638 52.037 -0.019 0.000 0.857 137 A CB -0.186 18.809 19.000 -0.009 0.000 0.897 137 A HN 0.281 nan 8.150 nan 0.000 0.495 138 G N -0.282 108.494 108.800 -0.041 0.000 2.153 138 G HA2 -0.274 3.669 3.960 -0.028 0.000 0.252 138 G HA3 -0.274 3.669 3.960 -0.028 0.000 0.252 138 G C 0.782 175.660 174.900 -0.036 0.000 0.994 138 G CA 0.484 45.558 45.100 -0.043 0.000 0.698 138 G HN 0.482 nan 8.290 nan 0.000 0.521 139 R N -0.139 120.342 120.500 -0.033 0.000 2.388 139 R HA 0.161 4.485 4.340 -0.028 0.000 0.247 139 R C 2.049 178.336 176.300 -0.021 0.000 0.931 139 R CA 0.667 56.755 56.100 -0.021 0.000 1.082 139 R CB -0.239 30.054 30.300 -0.011 0.000 1.135 139 R HN 0.378 nan 8.270 nan 0.000 0.525 140 T N 1.670 116.202 114.554 -0.036 0.000 2.607 140 T HA -0.237 4.097 4.350 -0.028 0.000 0.267 140 T C 2.005 176.686 174.700 -0.031 0.000 1.049 140 T CA 2.120 64.204 62.100 -0.028 0.000 1.162 140 T CB -0.097 68.733 68.868 -0.064 0.000 0.863 140 T HN 0.394 nan 8.240 nan 0.000 0.424 141 A N 1.398 124.194 122.820 -0.041 0.000 1.883 141 A HA 0.066 4.369 4.320 -0.028 0.000 0.217 141 A C 2.661 180.215 177.584 -0.049 0.000 1.186 141 A CA 2.171 54.181 52.037 -0.046 0.000 0.624 141 A CB -1.241 17.744 19.000 -0.024 0.000 0.822 141 A HN 0.544 nan 8.150 nan 0.000 0.444 142 A N -0.757 122.044 122.820 -0.032 0.000 1.902 142 A HA 0.008 4.311 4.320 -0.028 0.000 0.217 142 A C 2.265 179.822 177.584 -0.045 0.000 1.181 142 A CA 1.826 53.845 52.037 -0.030 0.000 0.623 142 A CB -0.954 18.038 19.000 -0.014 0.000 0.818 142 A HN 0.390 nan 8.150 nan 0.000 0.443 143 V N 0.190 120.087 119.914 -0.029 0.000 2.261 143 V HA -0.245 3.858 4.120 -0.028 0.000 0.246 143 V C 2.748 178.817 176.094 -0.041 0.000 1.047 143 V CA 2.173 64.462 62.300 -0.019 0.000 1.015 143 V CB -0.817 31.015 31.823 0.015 0.000 0.642 143 V HN 0.611 nan 8.190 nan 0.000 0.446 144 V N -2.225 117.660 119.914 -0.048 0.000 2.719 144 V HA -0.050 4.054 4.120 -0.028 0.000 0.252 144 V C 2.066 178.051 176.094 -0.182 0.000 1.065 144 V CA 1.488 63.748 62.300 -0.066 0.000 1.086 144 V CB -0.645 31.150 31.823 -0.047 0.000 0.700 144 V HN 0.437 nan 8.190 nan 0.000 0.467 145 L N 0.292 121.370 121.223 -0.242 0.000 2.209 145 L HA -0.017 4.306 4.340 -0.028 0.000 0.207 145 L C 2.748 179.340 176.870 -0.463 0.000 1.094 145 L CA 1.568 56.113 54.840 -0.492 0.000 0.790 145 L CB -0.791 40.983 42.059 -0.476 0.000 0.932 145 L HN 0.307 nan 8.230 nan 0.000 0.447 146 T N -0.664 113.751 114.554 -0.231 0.000 2.737 146 T HA -0.191 4.142 4.350 -0.028 0.000 0.265 146 T C 1.873 176.490 174.700 -0.138 0.000 1.038 146 T CA 1.217 63.230 62.100 -0.145 0.000 1.144 146 T CB -0.125 68.701 68.868 -0.070 0.000 0.866 146 T HN 0.354 nan 8.240 nan 0.000 0.434 147 Q N 0.317 120.044 119.800 -0.122 0.000 2.077 147 Q HA -0.118 4.205 4.340 -0.028 0.000 0.206 147 Q C 2.343 178.267 176.000 -0.128 0.000 0.989 147 Q CA 1.274 57.022 55.803 -0.093 0.000 0.853 147 Q CB -0.417 28.287 28.738 -0.057 0.000 0.907 147 Q HN 0.293 nan 8.270 nan 0.000 0.418 148 L N 0.626 121.718 121.223 -0.218 0.000 2.046 148 L HA -0.097 4.226 4.340 -0.028 0.000 0.208 148 L C 2.163 178.875 176.870 -0.263 0.000 1.077 148 L CA 2.004 56.697 54.840 -0.246 0.000 0.747 148 L CB -0.852 40.976 42.059 -0.385 0.000 0.896 148 L HN 0.150 nan 8.230 nan 0.000 0.432 149 A N -0.464 122.110 122.820 -0.410 0.000 1.902 149 A HA -0.122 4.181 4.320 -0.028 0.000 0.217 149 A C 2.482 180.095 177.584 0.048 0.000 1.181 149 A CA 1.812 53.774 52.037 -0.125 0.000 0.623 149 A CB -1.191 17.793 19.000 -0.025 0.000 0.818 149 A HN 0.558 nan 8.150 nan 0.000 0.443 150 A N -0.557 122.255 122.820 -0.012 0.000 1.917 150 A HA -0.088 4.215 4.320 -0.028 0.000 0.219 150 A C 2.269 179.865 177.584 0.020 0.000 1.182 150 A CA 2.065 54.109 52.037 0.011 0.000 0.633 150 A CB -1.000 17.991 19.000 -0.014 0.000 0.819 150 A HN 0.407 nan 8.150 nan 0.000 0.448 151 V N -0.402 119.512 119.914 0.001 0.000 2.270 151 V HA -0.217 3.886 4.120 -0.028 0.000 0.245 151 V C 3.086 179.201 176.094 0.035 0.000 1.043 151 V CA 1.965 64.250 62.300 -0.025 0.000 1.014 151 V CB -1.261 30.515 31.823 -0.079 0.000 0.645 151 V HN 0.635 nan 8.190 nan 0.000 0.447 152 A N -1.127 121.818 122.820 0.209 0.000 1.948 152 A HA -0.330 3.973 4.320 -0.028 0.000 0.220 152 A C 2.217 179.987 177.584 0.311 0.000 1.177 152 A CA 2.120 54.440 52.037 0.471 0.000 0.636 152 A CB -0.648 18.825 19.000 0.788 0.000 0.815 152 A HN 0.581 nan 8.150 nan 0.000 0.449 153 Q N -0.530 119.399 119.800 0.216 0.000 2.297 153 Q HA -0.161 4.162 4.340 -0.028 0.000 0.208 153 Q C 1.272 177.328 176.000 0.095 0.000 0.981 153 Q CA 1.551 57.441 55.803 0.146 0.000 0.876 153 Q CB -0.046 28.757 28.738 0.109 0.000 0.921 153 Q HN 0.703 nan 8.270 nan 0.000 0.446 154 K N -0.617 119.821 120.400 0.064 0.000 2.358 154 K HA 0.232 4.536 4.320 -0.028 0.000 0.197 154 K C 0.010 176.612 176.600 0.004 0.000 1.025 154 K CA -0.118 56.181 56.287 0.020 0.000 1.104 154 K CB 0.677 33.169 32.500 -0.014 0.000 0.855 154 K HN 0.102 nan 8.250 nan 0.000 0.531 155 L N 1.675 122.917 121.223 0.031 0.000 2.325 155 L HA 0.236 4.559 4.340 -0.028 0.000 0.278 155 L C 0.518 177.447 176.870 0.099 0.000 1.023 155 L CA -0.791 54.039 54.840 -0.016 0.000 0.811 155 L CB 1.687 43.606 42.059 -0.233 0.000 1.249 155 L HN 0.057 nan 8.230 nan 0.000 0.431 156 S N 1.716 117.453 115.700 0.061 0.000 2.584 156 S HA 0.056 4.509 4.470 -0.028 0.000 0.270 156 S C 1.052 175.783 174.600 0.219 0.000 1.346 156 S CA -0.479 57.783 58.200 0.102 0.000 1.018 156 S CB 1.214 64.443 63.200 0.049 0.000 0.899 156 S HN 0.796 nan 8.310 nan 0.000 0.542 157 K N 1.427 121.942 120.400 0.192 0.000 2.032 157 K HA -0.305 3.999 4.320 -0.028 0.000 0.218 157 K C 1.840 178.556 176.600 0.194 0.000 1.054 157 K CA 2.521 58.922 56.287 0.189 0.000 0.941 157 K CB -0.744 31.802 32.500 0.077 0.000 0.720 157 K HN 0.899 nan 8.250 nan 0.000 0.449 158 E N 0.612 120.877 120.200 0.108 0.000 2.204 158 E HA -0.084 4.249 4.350 -0.028 0.000 0.194 158 E C 1.748 178.380 176.600 0.054 0.000 0.989 158 E CA 1.374 57.816 56.400 0.070 0.000 0.824 158 E CB -0.408 29.310 29.700 0.029 0.000 0.756 158 E HN 0.408 nan 8.360 nan 0.000 0.477 159 A N 0.340 123.182 122.820 0.038 0.000 1.978 159 A HA -0.116 4.187 4.320 -0.028 0.000 0.220 159 A C 1.848 179.369 177.584 -0.105 0.000 1.170 159 A CA 1.296 53.286 52.037 -0.078 0.000 0.636 159 A CB -1.239 17.676 19.000 -0.141 0.000 0.810 159 A HN 0.537 nan 8.150 nan 0.000 0.448 160 W N 1.085 122.360 121.300 -0.041 0.000 2.392 160 W HA -0.162 4.481 4.660 -0.027 0.000 0.279 160 W C 2.744 179.237 176.519 -0.043 0.000 1.225 160 W CA 1.662 58.990 57.345 -0.028 0.000 1.233 160 W CB -0.237 29.223 29.460 -0.001 0.000 1.122 160 W HN 0.507 nan 8.180 nan 0.000 0.561 161 S N 0.204 115.981 115.700 0.128 0.000 2.440 161 S HA -0.149 4.304 4.470 -0.028 0.000 0.238 161 S C 1.530 176.091 174.600 -0.064 0.000 1.010 161 S CA 0.981 59.209 58.200 0.047 0.000 0.972 161 S CB -0.321 62.889 63.200 0.016 0.000 0.774 161 S HN 0.394 nan 8.310 nan 0.000 0.501 162 R N 0.095 120.473 120.500 -0.203 0.000 2.508 162 R HA 0.393 4.716 4.340 -0.028 0.000 0.300 162 R C -0.840 175.256 176.300 -0.339 0.000 0.970 162 R CA -0.111 55.691 56.100 -0.497 0.000 1.102 162 R CB 1.003 30.863 30.300 -0.733 0.000 1.246 162 R HN 0.242 nan 8.270 nan 0.000 0.539 163 V N 1.231 121.034 119.914 -0.185 0.000 2.617 163 V HA 0.356 4.459 4.120 -0.028 0.000 0.298 163 V C -0.044 176.052 176.094 0.003 0.000 1.048 163 V CA -0.594 61.604 62.300 -0.170 0.000 0.964 163 V CB 2.140 33.734 31.823 -0.381 0.000 1.004 163 V HN -0.195 nan 8.190 nan 0.000 0.466 164 V N 4.971 124.899 119.914 0.023 0.000 2.760 164 V HA 0.508 4.611 4.120 -0.028 0.000 0.309 164 V C -0.734 175.407 176.094 0.077 0.000 1.077 164 V CA -0.576 61.792 62.300 0.113 0.000 0.910 164 V CB 2.101 34.043 31.823 0.198 0.000 1.008 164 V HN 0.573 nan 8.190 nan 0.000 0.424 165 I N 3.375 124.002 120.570 0.095 0.000 2.392 165 I HA 0.761 4.915 4.170 -0.028 0.000 0.295 165 I C 0.390 176.536 176.117 0.049 0.000 0.985 165 I CA -0.498 60.837 61.300 0.058 0.000 1.221 165 I CB 1.632 39.673 38.000 0.069 0.000 1.366 165 I HN 0.738 nan 8.210 nan 0.000 0.467 166 A N 6.084 128.925 122.820 0.035 0.000 2.343 166 A HA 0.520 4.823 4.320 -0.028 0.000 0.316 166 A C -1.360 176.273 177.584 0.082 0.000 1.104 166 A CA -0.506 51.562 52.037 0.051 0.000 0.768 166 A CB 0.911 19.923 19.000 0.020 0.000 1.213 166 A HN 0.548 nan 8.150 nan 0.000 0.456 167 Y N 1.949 122.224 120.300 -0.041 0.000 2.383 167 Y HA 0.429 4.965 4.550 -0.023 0.000 0.344 167 Y C -0.157 175.743 175.900 -0.000 0.000 0.986 167 Y CA -0.701 57.400 58.100 0.002 0.000 1.175 167 Y CB 0.797 39.288 38.460 0.051 0.000 1.152 167 Y HN 0.683 nan 8.280 nan 0.000 0.511 168 E N 8.840 128.821 120.200 -0.365 0.000 2.055 168 E HA 0.220 4.553 4.350 -0.028 0.000 0.274 168 E C -2.517 173.629 176.600 -0.757 0.000 0.949 168 E CA -2.265 53.833 56.400 -0.503 0.000 0.775 168 E CB 0.890 30.452 29.700 -0.230 0.000 1.097 168 E HN 0.455 nan 8.360 nan 0.000 0.404 169 P HA -0.006 nan 4.420 nan 0.000 0.249 169 P C 0.905 177.847 177.300 -0.596 0.000 1.737 169 P CA 0.053 62.694 63.100 -0.763 0.000 1.128 169 P CB 0.323 31.571 31.700 -0.752 0.000 1.942 170 V N 2.665 122.453 119.914 -0.210 0.000 2.380 170 V HA -0.217 3.886 4.120 -0.028 0.000 0.251 170 V C 2.376 178.447 176.094 -0.037 0.000 1.063 170 V CA 2.021 64.271 62.300 -0.083 0.000 1.055 170 V CB -1.421 30.431 31.823 0.047 0.000 0.657 170 V HN 0.553 nan 8.190 nan 0.000 0.455 171 W N 1.140 122.453 121.300 0.023 0.000 2.331 171 W HA -0.171 4.477 4.660 -0.020 0.000 0.291 171 W C 2.075 178.621 176.519 0.045 0.000 1.214 171 W CA 1.408 58.781 57.345 0.046 0.000 1.228 171 W CB -1.149 28.353 29.460 0.070 0.000 1.135 171 W HN 0.312 nan 8.180 nan 0.000 0.537 172 A N 1.064 123.424 122.820 -0.766 0.000 2.021 172 A HA 0.054 4.357 4.320 -0.028 0.000 0.216 172 A C 2.134 179.548 177.584 -0.284 0.000 1.163 172 A CA 0.994 52.649 52.037 -0.636 0.000 0.676 172 A CB -0.705 17.674 19.000 -1.035 0.000 0.818 172 A HN 0.255 nan 8.150 nan 0.000 0.453 173 I N 0.136 120.563 120.570 -0.239 0.000 2.099 173 I HA -0.213 3.940 4.170 -0.028 0.000 0.239 173 I C 2.585 178.669 176.117 -0.056 0.000 1.066 173 I CA 0.993 62.218 61.300 -0.125 0.000 1.324 173 I CB -1.079 36.869 38.000 -0.085 0.000 1.037 173 I HN 0.397 nan 8.210 nan 0.000 0.401 174 G N -0.304 108.487 108.800 -0.015 0.000 3.610 174 G HA2 -0.135 3.808 3.960 -0.028 0.000 0.215 174 G HA3 -0.135 3.808 3.960 -0.028 0.000 0.215 174 G C 0.429 175.340 174.900 0.019 0.000 0.980 174 G CA 1.454 46.570 45.100 0.026 0.000 0.774 174 G HN 0.585 nan 8.290 nan 0.000 1.250 175 T N -3.393 111.186 114.554 0.041 0.000 3.295 175 T HA 0.665 4.998 4.350 -0.028 0.000 0.331 175 T C 0.723 175.458 174.700 0.058 0.000 1.142 175 T CA 0.790 62.912 62.100 0.038 0.000 1.078 175 T CB 0.873 69.761 68.868 0.034 0.000 1.150 175 T HN 2.165 nan 8.240 nan 0.000 0.465 176 G N 1.994 110.825 108.800 0.051 0.000 2.176 176 G HA2 -0.101 3.842 3.960 -0.028 0.000 0.232 176 G HA3 -0.101 3.842 3.960 -0.028 0.000 0.232 176 G C -0.044 174.911 174.900 0.091 0.000 0.986 176 G CA 0.144 45.281 45.100 0.062 0.000 0.643 176 G HN 0.828 nan 8.290 nan 0.000 0.522 177 K N 0.467 120.931 120.400 0.107 0.000 2.345 177 K HA 0.688 4.991 4.320 -0.028 0.000 0.255 177 K C -0.262 176.379 176.600 0.070 0.000 0.934 177 K CA -0.545 55.844 56.287 0.171 0.000 0.801 177 K CB 3.006 35.714 32.500 0.347 0.000 1.137 177 K HN 0.824 nan 8.250 nan 0.000 0.424 178 V N -0.921 119.050 119.914 0.095 0.000 2.487 178 V HA 0.745 4.848 4.120 -0.028 0.000 0.298 178 V C -0.239 175.914 176.094 0.099 0.000 1.028 178 V CA -0.828 61.493 62.300 0.034 0.000 0.860 178 V CB 1.398 33.246 31.823 0.041 0.000 0.991 178 V HN 0.812 nan 8.190 nan 0.000 0.427 179 A N 4.489 127.325 122.820 0.026 0.000 2.401 179 A HA 0.699 5.002 4.320 -0.028 0.000 0.259 179 A C 0.762 178.445 177.584 0.166 0.000 1.103 179 A CA 0.305 52.460 52.037 0.196 0.000 0.789 179 A CB 0.214 19.284 19.000 0.116 0.000 1.035 179 A HN 1.583 nan 8.150 nan 0.000 0.491 180 T N 0.566 115.233 114.554 0.188 0.000 2.874 180 T HA 0.441 4.774 4.350 -0.028 0.000 0.281 180 T C -1.903 172.813 174.700 0.026 0.000 0.994 180 T CA -1.484 60.669 62.100 0.088 0.000 1.015 180 T CB 0.715 69.632 68.868 0.082 0.000 1.028 180 T HN 0.302 nan 8.240 nan 0.000 0.523 181 P HA -0.150 nan 4.420 nan 0.000 0.217 181 P C 1.464 178.724 177.300 -0.066 0.000 1.148 181 P CA 1.116 64.158 63.100 -0.097 0.000 0.828 181 P CB 0.014 31.675 31.700 -0.064 0.000 0.783 182 Q N -0.682 119.113 119.800 -0.008 0.000 2.187 182 Q HA -0.076 4.247 4.340 -0.028 0.000 0.199 182 Q C 2.115 178.139 176.000 0.040 0.000 0.957 182 Q CA 1.287 57.092 55.803 0.003 0.000 0.857 182 Q CB -1.153 27.591 28.738 0.010 0.000 0.929 182 Q HN 0.431 nan 8.270 nan 0.000 0.453 183 Q N 0.328 120.188 119.800 0.099 0.000 2.167 183 Q HA -0.003 4.320 4.340 -0.028 0.000 0.202 183 Q C 1.964 178.117 176.000 0.256 0.000 0.970 183 Q CA 1.260 57.175 55.803 0.186 0.000 0.855 183 Q CB -0.155 28.771 28.738 0.314 0.000 0.911 183 Q HN 0.437 nan 8.270 nan 0.000 0.438 184 A N 0.881 123.809 122.820 0.181 0.000 1.845 184 A HA -0.293 4.010 4.320 -0.028 0.000 0.215 184 A C 2.038 179.652 177.584 0.050 0.000 1.195 184 A CA 1.774 53.898 52.037 0.144 0.000 0.616 184 A CB -0.771 17.993 19.000 -0.393 0.000 0.832 184 A HN 0.305 nan 8.150 nan 0.000 0.443 185 Q N 0.011 119.761 119.800 -0.083 0.000 2.152 185 Q HA -0.237 4.086 4.340 -0.028 0.000 0.206 185 Q C 1.821 177.838 176.000 0.028 0.000 0.985 185 Q CA 2.483 58.248 55.803 -0.064 0.000 0.863 185 Q CB -0.434 28.259 28.738 -0.074 0.000 0.904 185 Q HN 0.757 nan 8.270 nan 0.000 0.422 186 E N -1.295 118.927 120.200 0.037 0.000 2.051 186 E HA -0.154 4.179 4.350 -0.028 0.000 0.192 186 E C 1.849 178.456 176.600 0.012 0.000 0.991 186 E CA 1.486 57.901 56.400 0.025 0.000 0.799 186 E CB 0.054 29.769 29.700 0.024 0.000 0.748 186 E HN 0.284 nan 8.360 nan 0.000 0.449 187 V N 0.631 120.547 119.914 0.004 0.000 2.358 187 V HA -0.260 3.843 4.120 -0.028 0.000 0.246 187 V C 2.066 178.117 176.094 -0.072 0.000 1.047 187 V CA 1.860 64.068 62.300 -0.154 0.000 1.035 187 V CB -0.627 30.837 31.823 -0.598 0.000 0.658 187 V HN 0.411 nan 8.190 nan 0.000 0.452 188 H N -0.563 118.454 119.070 -0.089 0.000 2.387 188 H HA -0.141 4.397 4.556 -0.030 0.000 0.299 188 H C 2.489 177.809 175.328 -0.013 0.000 1.090 188 H CA 1.542 57.578 56.048 -0.020 0.000 1.332 188 H CB 0.233 30.016 29.762 0.035 0.000 1.386 188 H HN 0.456 nan 8.280 nan 0.000 0.516 189 E N 1.244 121.510 120.200 0.111 0.000 2.072 189 E HA -0.147 4.186 4.350 -0.028 0.000 0.191 189 E C 2.348 178.972 176.600 0.040 0.000 0.985 189 E CA 0.627 57.061 56.400 0.057 0.000 0.801 189 E CB -0.071 29.648 29.700 0.032 0.000 0.750 189 E HN 0.290 nan 8.360 nan 0.000 0.452 190 L N 0.892 122.128 121.223 0.021 0.000 2.046 190 L HA -0.156 4.167 4.340 -0.028 0.000 0.208 190 L C 2.376 179.275 176.870 0.048 0.000 1.077 190 L CA 1.353 56.206 54.840 0.023 0.000 0.747 190 L CB -0.407 41.644 42.059 -0.013 0.000 0.896 190 L HN 0.123 nan 8.230 nan 0.000 0.432 191 L N -0.393 120.832 121.223 0.003 0.000 2.012 191 L HA -0.238 4.085 4.340 -0.028 0.000 0.210 191 L C 2.867 179.799 176.870 0.103 0.000 1.073 191 L CA 1.964 56.817 54.840 0.022 0.000 0.748 191 L CB -0.584 41.441 42.059 -0.057 0.000 0.891 191 L HN 0.337 nan 8.230 nan 0.000 0.431 192 R N 0.024 120.566 120.500 0.070 0.000 2.115 192 R HA -0.106 4.217 4.340 -0.028 0.000 0.230 192 R C 2.432 178.767 176.300 0.058 0.000 1.111 192 R CA 0.958 57.097 56.100 0.065 0.000 0.976 192 R CB -0.025 30.305 30.300 0.050 0.000 0.870 192 R HN 0.229 nan 8.270 nan 0.000 0.445 193 R N -0.843 119.697 120.500 0.067 0.000 2.075 193 R HA -0.181 4.142 4.340 -0.028 0.000 0.232 193 R C 1.891 178.228 176.300 0.062 0.000 1.126 193 R CA 1.780 57.906 56.100 0.044 0.000 0.963 193 R CB -0.455 29.870 30.300 0.043 0.000 0.858 193 R HN 0.360 nan 8.270 nan 0.000 0.435 194 W N 0.883 122.150 121.300 -0.055 0.000 2.338 194 W HA -0.236 4.408 4.660 -0.026 0.000 0.304 194 W C 1.862 178.322 176.519 -0.099 0.000 1.212 194 W CA 1.347 58.657 57.345 -0.059 0.000 1.264 194 W CB -0.226 29.212 29.460 -0.037 0.000 1.142 194 W HN -0.215 nan 8.180 nan 0.000 0.512 195 V N 1.066 121.109 119.914 0.215 0.000 2.261 195 V HA -0.353 3.750 4.120 -0.028 0.000 0.246 195 V C 2.518 178.465 176.094 -0.245 0.000 1.047 195 V CA 2.428 64.696 62.300 -0.053 0.000 1.015 195 V CB -1.136 30.644 31.823 -0.072 0.000 0.642 195 V HN 0.248 nan 8.190 nan 0.000 0.446 196 R N 0.007 120.415 120.500 -0.153 0.000 2.096 196 R HA -0.199 4.124 4.340 -0.028 0.000 0.240 196 R C 2.482 178.654 176.300 -0.213 0.000 1.139 196 R CA 2.161 58.164 56.100 -0.161 0.000 0.952 196 R CB -0.424 29.819 30.300 -0.096 0.000 0.854 196 R HN 0.498 nan 8.270 nan 0.000 0.436 197 S N 0.235 115.785 115.700 -0.250 0.000 2.359 197 S HA -0.091 4.362 4.470 -0.028 0.000 0.224 197 S C 1.687 176.049 174.600 -0.396 0.000 1.035 197 S CA 1.291 59.307 58.200 -0.307 0.000 1.018 197 S CB -0.035 62.953 63.200 -0.354 0.000 0.876 197 S HN 0.303 nan 8.310 nan 0.000 0.448 198 K N 0.303 120.354 120.400 -0.582 0.000 2.262 198 K HA 0.258 4.561 4.320 -0.028 0.000 0.200 198 K C 1.359 177.718 176.600 -0.402 0.000 1.049 198 K CA 0.613 56.546 56.287 -0.590 0.000 0.979 198 K CB 0.007 31.912 32.500 -0.992 0.000 0.773 198 K HN 0.341 nan 8.250 nan 0.000 0.474 199 L N -1.055 119.928 121.223 -0.401 0.000 2.920 199 L HA 0.263 4.586 4.340 -0.028 0.000 0.257 199 L C 0.436 177.148 176.870 -0.262 0.000 1.150 199 L CA -0.070 54.554 54.840 -0.361 0.000 0.959 199 L CB 1.101 42.805 42.059 -0.591 0.000 1.321 199 L HN 0.169 nan 8.230 nan 0.000 0.555 200 G N 0.237 108.900 108.800 -0.229 0.000 2.629 200 G HA2 -0.228 3.715 3.960 -0.028 0.000 0.686 200 G HA3 -0.228 3.715 3.960 -0.028 0.000 0.686 200 G C 0.543 175.359 174.900 -0.140 0.000 1.232 200 G CA -0.152 44.852 45.100 -0.161 0.000 0.803 200 G HN 0.122 nan 8.290 nan 0.000 0.638 201 T N -2.361 112.133 114.554 -0.100 0.000 2.915 201 T HA -0.059 4.274 4.350 -0.028 0.000 0.269 201 T C 1.788 176.450 174.700 -0.064 0.000 1.071 201 T CA 2.408 64.463 62.100 -0.076 0.000 1.132 201 T CB -0.492 68.342 68.868 -0.056 0.000 0.878 201 T HN 0.848 nan 8.240 nan 0.000 0.479 202 D N 2.027 122.388 120.400 -0.064 0.000 2.077 202 D HA -0.089 4.534 4.640 -0.028 0.000 0.193 202 D C 2.011 178.285 176.300 -0.043 0.000 0.989 202 D CA 0.988 54.962 54.000 -0.044 0.000 0.831 202 D CB -0.693 40.081 40.800 -0.043 0.000 0.979 202 D HN 0.434 nan 8.370 nan 0.000 0.449 203 I N 0.826 121.348 120.570 -0.080 0.000 2.226 203 I HA -0.251 3.902 4.170 -0.028 0.000 0.245 203 I C 2.583 178.653 176.117 -0.079 0.000 1.100 203 I CA 1.171 62.418 61.300 -0.089 0.000 1.374 203 I CB -0.366 37.498 38.000 -0.225 0.000 1.057 203 I HN 0.121 nan 8.210 nan 0.000 0.413 204 A N 0.627 123.380 122.820 -0.110 0.000 1.902 204 A HA -0.167 4.136 4.320 -0.028 0.000 0.217 204 A C 2.482 180.056 177.584 -0.016 0.000 1.181 204 A CA 1.911 53.905 52.037 -0.072 0.000 0.623 204 A CB -0.759 18.191 19.000 -0.083 0.000 0.818 204 A HN 0.444 nan 8.150 nan 0.000 0.443 205 A N -1.814 120.997 122.820 -0.015 0.000 2.014 205 A HA -0.048 4.255 4.320 -0.028 0.000 0.218 205 A C 2.017 179.617 177.584 0.026 0.000 1.163 205 A CA 1.281 53.321 52.037 0.004 0.000 0.652 205 A CB -0.212 18.786 19.000 -0.004 0.000 0.808 205 A HN 0.448 nan 8.150 nan 0.000 0.449 206 Q N -1.145 118.675 119.800 0.034 0.000 2.408 206 Q HA 0.152 4.475 4.340 -0.028 0.000 0.205 206 Q C 0.077 176.131 176.000 0.091 0.000 0.919 206 Q CA -0.015 55.824 55.803 0.060 0.000 0.932 206 Q CB -0.087 28.687 28.738 0.060 0.000 1.058 206 Q HN 0.536 nan 8.270 nan 0.000 0.517 207 L N 2.240 123.522 121.223 0.097 0.000 2.418 207 L HA 0.114 4.437 4.340 -0.028 0.000 0.274 207 L C -0.360 176.588 176.870 0.130 0.000 1.135 207 L CA 0.073 55.001 54.840 0.145 0.000 0.870 207 L CB 0.448 42.606 42.059 0.165 0.000 1.154 207 L HN -0.207 nan 8.230 nan 0.000 0.462 208 R N 5.673 126.260 120.500 0.145 0.000 2.347 208 R HA 0.482 4.805 4.340 -0.028 0.000 0.304 208 R C -0.823 175.556 176.300 0.133 0.000 1.072 208 R CA 0.228 56.409 56.100 0.135 0.000 0.980 208 R CB 0.282 30.671 30.300 0.148 0.000 0.986 208 R HN 0.610 nan 8.270 nan 0.000 0.448 209 I N 5.015 125.660 120.570 0.125 0.000 2.382 209 I HA 0.281 4.435 4.170 -0.028 0.000 0.285 209 I C -0.406 175.823 176.117 0.187 0.000 1.007 209 I CA -0.584 60.769 61.300 0.088 0.000 1.142 209 I CB 1.035 39.033 38.000 -0.003 0.000 1.289 209 I HN 0.264 nan 8.210 nan 0.000 0.453 210 L N 5.498 126.825 121.223 0.173 0.000 2.325 210 L HA 0.383 4.706 4.340 -0.028 0.000 0.279 210 L C -0.624 176.508 176.870 0.436 0.000 1.054 210 L CA -0.872 54.114 54.840 0.243 0.000 0.804 210 L CB 1.137 43.285 42.059 0.148 0.000 1.200 210 L HN 0.465 nan 8.230 nan 0.000 0.436 211 Y N 0.850 121.377 120.300 0.378 0.000 2.365 211 Y HA 0.407 4.944 4.550 -0.023 0.000 0.340 211 Y C 0.789 176.882 175.900 0.321 0.000 1.016 211 Y CA -0.677 57.690 58.100 0.444 0.000 1.196 211 Y CB 1.540 40.232 38.460 0.387 0.000 1.167 211 Y HN 0.589 nan 8.280 nan 0.000 0.509 212 G N 3.788 112.330 108.800 -0.431 0.000 3.651 212 G HA2 0.314 4.257 3.960 -0.028 0.000 0.279 212 G HA3 0.314 4.257 3.960 -0.028 0.000 0.279 212 G C 0.479 175.010 174.900 -0.615 0.000 1.024 212 G CA 0.192 45.072 45.100 -0.367 0.000 0.813 212 G HN 0.992 nan 8.290 nan 0.000 0.518 213 G N 0.149 108.187 108.800 -1.269 0.000 2.574 213 G HA2 0.370 4.313 3.960 -0.028 0.000 0.248 213 G HA3 0.370 4.313 3.960 -0.028 0.000 0.248 213 G C 0.144 174.845 174.900 -0.331 0.000 1.422 213 G CA -0.119 44.515 45.100 -0.777 0.000 1.051 213 G HN 0.225 nan 8.290 nan 0.000 0.560 214 S N -0.769 114.883 115.700 -0.079 0.000 2.443 214 S HA 0.357 4.810 4.470 -0.028 0.000 0.284 214 S C -0.270 174.386 174.600 0.095 0.000 1.206 214 S CA -0.498 57.703 58.200 0.002 0.000 1.074 214 S CB -0.478 62.724 63.200 0.002 0.000 0.963 214 S HN 0.410 nan 8.310 nan 0.000 0.501 215 V N 5.854 125.786 119.914 0.031 0.000 2.540 215 V HA 0.680 4.783 4.120 -0.028 0.000 0.302 215 V C 0.378 176.435 176.094 -0.060 0.000 1.035 215 V CA -0.648 61.634 62.300 -0.030 0.000 0.873 215 V CB 1.758 33.500 31.823 -0.135 0.000 0.992 215 V HN 0.987 nan 8.190 nan 0.000 0.428 216 T N 0.966 115.471 114.554 -0.082 0.000 2.865 216 T HA 0.693 5.026 4.350 -0.028 0.000 0.294 216 T C 1.090 175.742 174.700 -0.080 0.000 1.119 216 T CA 0.012 62.083 62.100 -0.048 0.000 1.007 216 T CB 1.979 70.837 68.868 -0.016 0.000 1.225 216 T HN 0.726 nan 8.240 nan 0.000 0.515 217 A N 0.823 123.619 122.820 -0.041 0.000 1.948 217 A HA -0.131 4.172 4.320 -0.028 0.000 0.220 217 A C 2.031 179.596 177.584 -0.032 0.000 1.177 217 A CA 2.050 54.065 52.037 -0.038 0.000 0.636 217 A CB -1.009 17.988 19.000 -0.006 0.000 0.815 217 A HN 0.832 nan 8.150 nan 0.000 0.449 218 K N 0.542 120.930 120.400 -0.021 0.000 2.097 218 K HA -0.120 4.183 4.320 -0.028 0.000 0.206 218 K C 1.480 178.073 176.600 -0.010 0.000 1.049 218 K CA 1.625 57.907 56.287 -0.009 0.000 0.933 218 K CB -0.208 32.291 32.500 -0.002 0.000 0.717 218 K HN 0.792 nan 8.250 nan 0.000 0.442 219 N N -0.838 117.848 118.700 -0.024 0.000 2.210 219 N HA 0.178 4.901 4.740 -0.028 0.000 0.203 219 N C 1.319 176.814 175.510 -0.025 0.000 1.175 219 N CA 0.584 53.626 53.050 -0.013 0.000 0.894 219 N CB -0.009 38.478 38.487 0.001 0.000 1.041 219 N HN 0.018 nan 8.380 nan 0.000 0.506 220 A N 1.698 124.456 122.820 -0.104 0.000 1.883 220 A HA -0.110 4.193 4.320 -0.028 0.000 0.217 220 A C 2.271 179.923 177.584 0.113 0.000 1.186 220 A CA 1.161 53.074 52.037 -0.207 0.000 0.624 220 A CB -0.539 18.225 19.000 -0.393 0.000 0.822 220 A HN 0.149 nan 8.150 nan 0.000 0.444 221 R N -0.363 120.187 120.500 0.085 0.000 2.091 221 R HA -0.125 4.199 4.340 -0.028 0.000 0.238 221 R C 2.514 178.905 176.300 0.152 0.000 1.136 221 R CA 2.093 58.277 56.100 0.141 0.000 0.959 221 R CB -1.217 29.126 30.300 0.070 0.000 0.856 221 R HN 0.790 nan 8.270 nan 0.000 0.437 222 T N -1.500 113.110 114.554 0.093 0.000 2.951 222 T HA -0.018 4.315 4.350 -0.028 0.000 0.268 222 T C 2.179 176.917 174.700 0.064 0.000 1.073 222 T CA 0.692 62.828 62.100 0.061 0.000 1.134 222 T CB -0.231 68.654 68.868 0.028 0.000 0.884 222 T HN 0.122 nan 8.240 nan 0.000 0.479 223 L N -1.020 120.277 121.223 0.123 0.000 2.072 223 L HA 0.107 4.431 4.340 -0.028 0.000 0.205 223 L C 2.562 179.521 176.870 0.149 0.000 1.079 223 L CA 1.202 56.110 54.840 0.113 0.000 0.752 223 L CB -0.559 41.633 42.059 0.222 0.000 0.906 223 L HN 0.205 nan 8.230 nan 0.000 0.436 224 Y N 0.728 121.141 120.300 0.190 0.000 2.421 224 Y HA -0.214 4.319 4.550 -0.028 0.000 0.292 224 Y C 2.588 178.487 175.900 -0.000 0.000 1.136 224 Y CA 1.231 59.374 58.100 0.072 0.000 1.255 224 Y CB -0.113 38.432 38.460 0.141 0.000 0.991 224 Y HN 0.215 nan 8.280 nan 0.000 0.552 225 Q N -0.635 119.158 119.800 -0.011 0.000 2.226 225 Q HA -0.126 4.197 4.340 -0.028 0.000 0.204 225 Q C 0.367 176.281 176.000 -0.144 0.000 0.975 225 Q CA 0.550 56.307 55.803 -0.077 0.000 0.866 225 Q CB -0.143 28.589 28.738 -0.011 0.000 0.915 225 Q HN 0.347 nan 8.270 nan 0.000 0.440 226 M N 0.300 119.805 119.600 -0.159 0.000 2.245 226 M HA -0.003 4.460 4.480 -0.028 0.000 0.344 226 M C 1.236 177.417 176.300 -0.198 0.000 1.170 226 M CA 0.556 55.758 55.300 -0.162 0.000 1.135 226 M CB 0.112 32.605 32.600 -0.179 0.000 1.574 226 M HN 0.044 nan 8.290 nan 0.000 0.452 227 R N 1.474 121.892 120.500 -0.137 0.000 2.120 227 R HA -0.097 4.226 4.340 -0.028 0.000 0.234 227 R C 0.165 176.400 176.300 -0.108 0.000 1.123 227 R CA 1.332 57.359 56.100 -0.122 0.000 0.975 227 R CB 0.228 30.485 30.300 -0.071 0.000 0.866 227 R HN 0.657 nan 8.270 nan 0.000 0.446 228 D N -0.001 120.356 120.400 -0.071 0.000 2.424 228 D HA 0.146 4.769 4.640 -0.028 0.000 0.220 228 D C -0.128 176.224 176.300 0.088 0.000 1.150 228 D CA 0.013 54.025 54.000 0.020 0.000 0.831 228 D CB 0.555 41.408 40.800 0.089 0.000 0.981 228 D HN 0.191 nan 8.370 nan 0.000 0.500 229 I N 1.325 121.825 120.570 -0.117 0.000 2.297 229 I HA 0.128 4.281 4.170 -0.028 0.000 0.291 229 I C 0.365 176.373 176.117 -0.181 0.000 1.033 229 I CA -0.206 61.004 61.300 -0.150 0.000 1.253 229 I CB 0.794 38.599 38.000 -0.323 0.000 1.396 229 I HN -0.249 nan 8.210 nan 0.000 0.476 230 N N 4.635 123.339 118.700 0.007 0.000 2.238 230 N HA 0.393 5.116 4.740 -0.028 0.000 0.222 230 N C 0.381 175.941 175.510 0.084 0.000 1.133 230 N CA -0.245 52.843 53.050 0.063 0.000 0.854 230 N CB 1.002 39.542 38.487 0.089 0.000 1.041 230 N HN 0.868 nan 8.380 nan 0.000 0.510 231 G N 0.064 108.767 108.800 -0.161 0.000 2.278 231 G HA2 0.090 4.033 3.960 -0.028 0.000 0.265 231 G HA3 0.090 4.033 3.960 -0.028 0.000 0.265 231 G C -1.919 172.514 174.900 -0.779 0.000 1.329 231 G CA -1.022 43.726 45.100 -0.587 0.000 1.017 231 G HN 0.038 nan 8.290 nan 0.000 0.472 232 F N -0.909 119.140 119.950 0.165 0.000 2.601 232 F HA 0.724 5.235 4.527 -0.028 0.000 0.309 232 F C -0.365 175.498 175.800 0.106 0.000 1.089 232 F CA -0.805 57.297 58.000 0.169 0.000 0.940 232 F CB 2.222 41.320 39.000 0.164 0.000 1.273 232 F HN 0.485 nan 8.300 nan 0.000 0.450 233 L N 3.642 125.025 121.223 0.266 0.000 2.301 233 L HA 0.694 5.017 4.340 -0.028 0.000 0.278 233 L C -1.205 175.722 176.870 0.094 0.000 1.022 233 L CA -0.458 54.454 54.840 0.119 0.000 0.854 233 L CB 0.792 42.872 42.059 0.035 0.000 1.226 233 L HN 0.400 nan 8.230 nan 0.000 0.429 234 V N 5.341 125.323 119.914 0.113 0.000 2.465 234 V HA 0.592 4.695 4.120 -0.028 0.000 0.279 234 V C 1.045 177.145 176.094 0.011 0.000 1.045 234 V CA 0.194 62.546 62.300 0.086 0.000 0.938 234 V CB 0.848 32.789 31.823 0.196 0.000 0.986 234 V HN 0.835 nan 8.190 nan 0.000 0.467 235 G N 3.233 112.038 108.800 0.009 0.000 2.908 235 G HA2 0.234 4.177 3.960 -0.028 0.000 0.188 235 G HA3 0.234 4.177 3.960 -0.028 0.000 0.188 235 G C 1.392 176.316 174.900 0.040 0.000 1.903 235 G CA 0.565 45.675 45.100 0.016 0.000 0.883 235 G HN 0.895 nan 8.290 nan 0.000 0.515 236 G N 0.759 109.575 108.800 0.027 0.000 2.446 236 G HA2 0.043 3.986 3.960 -0.028 0.000 0.217 236 G HA3 0.043 3.986 3.960 -0.028 0.000 0.217 236 G C 1.983 176.911 174.900 0.047 0.000 1.168 236 G CA 1.767 46.885 45.100 0.030 0.000 0.771 236 G HN 0.851 nan 8.290 nan 0.000 0.551 237 A N 0.835 123.690 122.820 0.058 0.000 2.234 237 A HA 0.076 4.379 4.320 -0.028 0.000 0.216 237 A C 2.489 180.171 177.584 0.162 0.000 1.167 237 A CA 2.171 54.263 52.037 0.093 0.000 0.698 237 A CB -0.422 18.628 19.000 0.084 0.000 0.779 237 A HN 0.769 nan 8.150 nan 0.000 0.475 238 S N -1.219 114.549 115.700 0.114 0.000 2.535 238 S HA 0.220 4.673 4.470 -0.028 0.000 0.214 238 S C 1.301 175.995 174.600 0.157 0.000 0.980 238 S CA 0.201 58.400 58.200 -0.002 0.000 0.907 238 S CB -0.347 62.642 63.200 -0.351 0.000 0.790 238 S HN 0.420 nan 8.310 nan 0.000 0.510 239 L N 0.989 122.257 121.223 0.075 0.000 2.558 239 L HA 0.279 4.602 4.340 -0.028 0.000 0.225 239 L C 0.696 177.538 176.870 -0.048 0.000 1.128 239 L CA 0.177 54.961 54.840 -0.093 0.000 0.868 239 L CB -0.152 41.829 42.059 -0.130 0.000 1.006 239 L HN 0.394 nan 8.230 nan 0.000 0.454 240 K N -1.870 118.561 120.400 0.052 0.000 2.340 240 K HA 0.455 4.758 4.320 -0.028 0.000 0.244 240 K C -2.313 174.366 176.600 0.131 0.000 0.973 240 K CA -2.024 54.298 56.287 0.058 0.000 0.828 240 K CB 0.961 33.487 32.500 0.044 0.000 1.226 240 K HN -0.403 nan 8.250 nan 0.000 0.437 241 P HA -0.272 nan 4.420 nan 0.000 0.219 241 P C 0.964 178.354 177.300 0.149 0.000 1.144 241 P CA 1.368 64.541 63.100 0.121 0.000 0.806 241 P CB 0.131 31.871 31.700 0.067 0.000 0.771 242 E N -1.147 119.133 120.200 0.134 0.000 2.267 242 E HA -0.233 4.100 4.350 -0.028 0.000 0.197 242 E C 1.670 178.374 176.600 0.173 0.000 0.998 242 E CA 0.560 57.032 56.400 0.120 0.000 0.830 242 E CB -0.728 29.024 29.700 0.087 0.000 0.751 242 E HN 0.124 nan 8.360 nan 0.000 0.491 243 F N 0.989 120.994 119.950 0.091 0.000 2.192 243 F HA -0.228 4.295 4.527 -0.006 0.000 0.301 243 F C 1.877 177.763 175.800 0.142 0.000 1.079 243 F CA 1.310 59.379 58.000 0.115 0.000 1.303 243 F CB -0.309 38.802 39.000 0.185 0.000 1.024 243 F HN -0.066 nan 8.300 nan 0.000 0.494 244 V N 0.317 120.314 119.914 0.138 0.000 2.295 244 V HA -0.309 3.794 4.120 -0.028 0.000 0.246 244 V C 2.234 178.374 176.094 0.076 0.000 1.049 244 V CA 2.331 64.730 62.300 0.166 0.000 1.024 244 V CB -0.761 31.204 31.823 0.236 0.000 0.648 244 V HN 0.332 nan 8.190 nan 0.000 0.447 245 E N -0.011 120.216 120.200 0.044 0.000 2.110 245 E HA -0.194 4.140 4.350 -0.028 0.000 0.193 245 E C 2.154 178.712 176.600 -0.069 0.000 0.988 245 E CA 1.471 57.877 56.400 0.010 0.000 0.804 245 E CB -0.246 29.462 29.700 0.013 0.000 0.745 245 E HN 0.572 nan 8.360 nan 0.000 0.458 246 I N 0.957 121.440 120.570 -0.146 0.000 2.286 246 I HA -0.267 3.886 4.170 -0.028 0.000 0.248 246 I C 2.289 178.256 176.117 -0.251 0.000 1.115 246 I CA 1.046 62.200 61.300 -0.244 0.000 1.392 246 I CB -0.226 37.618 38.000 -0.259 0.000 1.065 246 I HN 0.108 nan 8.210 nan 0.000 0.418 247 I N 0.141 120.454 120.570 -0.427 0.000 2.252 247 I HA -0.215 3.938 4.170 -0.028 0.000 0.245 247 I C 2.516 178.502 176.117 -0.218 0.000 1.102 247 I CA 1.075 62.082 61.300 -0.489 0.000 1.385 247 I CB -0.423 37.010 38.000 -0.945 0.000 1.064 247 I HN 0.177 nan 8.210 nan 0.000 0.414 248 E N 1.110 121.272 120.200 -0.064 0.000 2.204 248 E HA -0.163 4.170 4.350 -0.028 0.000 0.195 248 E C 2.203 178.758 176.600 -0.074 0.000 0.990 248 E CA 1.211 57.638 56.400 0.045 0.000 0.821 248 E CB -0.142 29.621 29.700 0.105 0.000 0.750 248 E HN 0.470 nan 8.360 nan 0.000 0.477 249 A N 0.874 123.654 122.820 -0.067 0.000 2.248 249 A HA -0.092 4.211 4.320 -0.028 0.000 0.210 249 A C 2.069 179.551 177.584 -0.169 0.000 1.174 249 A CA 1.637 53.649 52.037 -0.041 0.000 0.750 249 A CB -0.631 18.384 19.000 0.025 0.000 0.780 249 A HN 0.283 nan 8.150 nan 0.000 0.478 250 T N -3.032 111.307 114.554 -0.358 0.000 3.107 250 T HA 0.191 4.524 4.350 -0.028 0.000 0.249 250 T C 0.763 175.034 174.700 -0.716 0.000 1.096 250 T CA 0.048 61.596 62.100 -0.920 0.000 1.012 250 T CB -0.140 68.375 68.868 -0.588 0.000 0.977 250 T HN 0.423 nan 8.240 nan 0.000 0.527 251 K N 0.000 119.996 120.400 -0.674 0.000 2.780 251 K HA 0.000 4.303 4.320 -0.028 0.000 0.191 251 K CA 0.000 55.817 56.287 -0.783 0.000 0.838 251 K CB 0.000 32.128 32.500 -0.620 0.000 1.064 251 K HN 0.000 nan 8.250 nan 0.000 0.543