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 2o9d_1_B DATA FIRST_RESID -1 DATA SEQUENCE SHMFRKLAAE SFGTFWLVFG GSGSAVLAAG FPELGIGFAG VALAFGLTVL DATA SEQUENCE TMAFAVGHIS GGHFNPAVTI GLWAGGRFPA KEVVGYVIAQ VVGGIVAAAL DATA SEQUENCE LYLIASGKTG FDAAASGFAS NGYGEHSPGG YSMLSALVVE LVLSAGFLLV DATA SEQUENCE IHGATDKFAP AGFAPIAIGL ALTLIHLISI PVTNCSVNPA RSTAVAIFQG DATA SEQUENCE GWALEQLWFF WVVPIVGGII GGLIYRTLLE KRD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.639 174.600 0.066 0.000 1.055 -1 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 -1 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 0 H N 1.011 120.031 119.070 -0.083 0.000 2.629 0 H HA 0.337 4.901 4.556 0.013 0.000 0.357 0 H C 1.336 176.619 175.328 -0.075 0.000 1.121 0 H CA 0.071 56.088 56.048 -0.052 0.000 1.406 0 H CB 0.958 30.709 29.762 -0.019 0.000 1.456 0 H HN 0.161 nan 8.280 nan 0.000 0.579 1 M N 3.131 122.825 119.600 0.158 0.000 2.202 1 M HA -0.162 4.325 4.480 0.012 0.000 0.262 1 M C 1.564 177.942 176.300 0.129 0.000 1.063 1 M CA 1.593 56.977 55.300 0.141 0.000 1.097 1 M CB -0.531 32.156 32.600 0.146 0.000 1.382 1 M HN 0.685 nan 8.290 nan 0.000 0.413 2 F N -0.854 119.142 119.950 0.076 0.000 2.407 2 F HA 0.098 4.633 4.527 0.014 0.000 0.299 2 F C 1.665 177.488 175.800 0.038 0.000 1.097 2 F CA 0.813 58.840 58.000 0.045 0.000 1.422 2 F CB -0.687 38.337 39.000 0.040 0.000 1.067 2 F HN 0.057 nan 8.300 nan 0.000 0.539 3 R N 0.859 120.974 120.500 -0.642 0.000 2.161 3 R HA 0.072 4.419 4.340 0.012 0.000 0.213 3 R C 1.875 178.055 176.300 -0.199 0.000 1.055 3 R CA 0.944 56.757 56.100 -0.478 0.000 0.996 3 R CB -0.260 29.720 30.300 -0.532 0.000 0.901 3 R HN 0.305 nan 8.270 nan 0.000 0.456 4 K N 0.763 121.077 120.400 -0.142 0.000 2.103 4 K HA 0.016 4.344 4.320 0.012 0.000 0.204 4 K C 1.965 178.419 176.600 -0.243 0.000 1.052 4 K CA 0.853 57.066 56.287 -0.124 0.000 0.945 4 K CB 0.048 32.554 32.500 0.009 0.000 0.722 4 K HN 0.092 nan 8.250 nan 0.000 0.443 5 L N 0.345 121.466 121.223 -0.169 0.000 2.109 5 L HA -0.100 4.247 4.340 0.012 0.000 0.207 5 L C 2.518 179.309 176.870 -0.131 0.000 1.086 5 L CA 0.978 55.710 54.840 -0.180 0.000 0.760 5 L CB -0.497 41.545 42.059 -0.029 0.000 0.910 5 L HN 0.199 nan 8.230 nan 0.000 0.437 6 A N -0.013 122.763 122.820 -0.074 0.000 1.968 6 A HA -0.053 4.274 4.320 0.012 0.000 0.217 6 A C 2.532 180.120 177.584 0.007 0.000 1.169 6 A CA 1.363 53.345 52.037 -0.092 0.000 0.638 6 A CB -0.481 18.535 19.000 0.026 0.000 0.812 6 A HN 0.371 nan 8.150 nan 0.000 0.446 7 A N -0.061 122.783 122.820 0.039 0.000 1.865 7 A HA -0.178 4.149 4.320 0.012 0.000 0.217 7 A C 1.931 179.607 177.584 0.154 0.000 1.191 7 A CA 1.730 53.827 52.037 0.100 0.000 0.623 7 A CB -0.496 18.506 19.000 0.003 0.000 0.826 7 A HN 0.425 nan 8.150 nan 0.000 0.444 8 E N -0.184 120.017 120.200 0.000 0.000 2.160 8 E HA -0.132 4.225 4.350 0.012 0.000 0.195 8 E C 2.285 178.962 176.600 0.129 0.000 0.991 8 E CA 1.262 57.695 56.400 0.055 0.000 0.810 8 E CB -0.457 29.036 29.700 -0.344 0.000 0.742 8 E HN 0.527 nan 8.360 nan 0.000 0.466 9 S N -0.545 115.145 115.700 -0.017 0.000 2.371 9 S HA -0.024 4.454 4.470 0.012 0.000 0.224 9 S C 1.740 176.309 174.600 -0.053 0.000 1.029 9 S CA 0.509 58.666 58.200 -0.071 0.000 0.978 9 S CB -0.193 62.867 63.200 -0.233 0.000 0.833 9 S HN 0.207 nan 8.310 nan 0.000 0.466 10 F N 1.189 121.148 119.950 0.015 0.000 2.234 10 F HA 0.055 4.590 4.527 0.012 0.000 0.299 10 F C 2.485 178.263 175.800 -0.037 0.000 1.087 10 F CA 0.688 58.656 58.000 -0.054 0.000 1.340 10 F CB -0.370 38.537 39.000 -0.155 0.000 1.031 10 F HN 0.345 nan 8.300 nan 0.000 0.500 11 G N -0.992 107.831 108.800 0.038 0.000 2.430 11 G HA2 -0.131 3.837 3.960 0.012 0.000 0.216 11 G HA3 -0.131 3.837 3.960 0.012 0.000 0.216 11 G C 1.565 176.294 174.900 -0.285 0.000 1.146 11 G CA 1.114 45.910 45.100 -0.508 0.000 0.793 11 G HN 0.252 nan 8.290 nan 0.000 0.537 12 T N 0.699 115.314 114.554 0.101 0.000 2.985 12 T HA -0.014 4.343 4.350 0.012 0.000 0.266 12 T C 1.875 176.712 174.700 0.228 0.000 1.076 12 T CA 0.499 62.721 62.100 0.204 0.000 1.135 12 T CB -0.192 68.821 68.868 0.243 0.000 0.890 12 T HN 0.224 nan 8.240 nan 0.000 0.480 13 F N 0.949 120.976 119.950 0.128 0.000 2.095 13 F HA -0.076 4.458 4.527 0.012 0.000 0.298 13 F C 2.207 178.155 175.800 0.247 0.000 1.104 13 F CA 1.121 59.225 58.000 0.173 0.000 1.232 13 F CB -0.329 38.773 39.000 0.169 0.000 0.987 13 F HN 0.229 nan 8.300 nan 0.000 0.475 14 W N 0.802 122.267 121.300 0.274 0.000 2.355 14 W HA -0.257 4.411 4.660 0.013 0.000 0.309 14 W C 2.384 178.899 176.519 -0.007 0.000 1.206 14 W CA 1.563 58.990 57.345 0.137 0.000 1.284 14 W CB -0.679 28.793 29.460 0.019 0.000 1.145 14 W HN 0.192 nan 8.180 nan 0.000 0.502 15 L N 0.384 121.663 121.223 0.095 0.000 1.971 15 L HA -0.309 4.039 4.340 0.012 0.000 0.215 15 L C 2.323 179.094 176.870 -0.165 0.000 1.072 15 L CA 2.089 56.914 54.840 -0.026 0.000 0.758 15 L CB -1.035 41.100 42.059 0.126 0.000 0.889 15 L HN -0.207 nan 8.230 nan 0.000 0.433 16 V N -0.694 119.177 119.914 -0.072 0.000 2.261 16 V HA -0.330 3.797 4.120 0.012 0.000 0.246 16 V C 2.189 178.105 176.094 -0.296 0.000 1.047 16 V CA 2.237 64.458 62.300 -0.132 0.000 1.015 16 V CB -0.747 31.052 31.823 -0.041 0.000 0.642 16 V HN 0.490 nan 8.190 nan 0.000 0.446 17 F N 1.453 121.127 119.950 -0.459 0.000 2.095 17 F HA -0.120 4.415 4.527 0.012 0.000 0.298 17 F C 2.129 177.596 175.800 -0.555 0.000 1.104 17 F CA 1.967 59.645 58.000 -0.537 0.000 1.232 17 F CB -0.609 38.002 39.000 -0.648 0.000 0.987 17 F HN 0.151 nan 8.300 nan 0.000 0.475 18 G N -0.989 107.499 108.800 -0.521 0.000 2.417 18 G HA2 -0.031 3.937 3.960 0.012 0.000 0.212 18 G HA3 -0.031 3.937 3.960 0.012 0.000 0.212 18 G C 1.884 176.328 174.900 -0.760 0.000 1.187 18 G CA 0.510 45.206 45.100 -0.673 0.000 0.804 18 G HN 0.581 nan 8.290 nan 0.000 0.534 19 G N 1.056 109.249 108.800 -1.013 0.000 2.545 19 G HA2 -0.217 3.751 3.960 0.012 0.000 0.217 19 G HA3 -0.217 3.751 3.960 0.012 0.000 0.217 19 G C 2.105 176.200 174.900 -1.342 0.000 1.218 19 G CA 1.702 45.583 45.100 -2.030 0.000 0.787 19 G HN 0.424 nan 8.290 nan 0.000 0.571 20 S N 0.862 116.103 115.700 -0.765 0.000 2.428 20 S HA 0.025 4.502 4.470 0.012 0.000 0.230 20 S C 2.453 176.759 174.600 -0.489 0.000 1.014 20 S CA 0.970 58.927 58.200 -0.405 0.000 0.957 20 S CB -0.398 62.605 63.200 -0.329 0.000 0.784 20 S HN 0.580 nan 8.310 nan 0.000 0.499 21 G N 2.420 110.855 108.800 -0.608 0.000 2.446 21 G HA2 -0.259 3.709 3.960 0.012 0.000 0.217 21 G HA3 -0.259 3.709 3.960 0.012 0.000 0.217 21 G C 1.696 176.336 174.900 -0.434 0.000 1.168 21 G CA 1.445 46.169 45.100 -0.627 0.000 0.771 21 G HN 0.667 nan 8.290 nan 0.000 0.551 22 S N 1.263 116.727 115.700 -0.393 0.000 2.383 22 S HA 0.178 4.655 4.470 0.012 0.000 0.227 22 S C 2.633 177.146 174.600 -0.146 0.000 1.026 22 S CA 1.435 59.484 58.200 -0.253 0.000 0.981 22 S CB -0.525 62.530 63.200 -0.242 0.000 0.818 22 S HN 0.628 nan 8.310 nan 0.000 0.472 23 A N 1.500 124.242 122.820 -0.131 0.000 1.908 23 A HA 0.009 4.336 4.320 0.012 0.000 0.218 23 A C 2.389 179.955 177.584 -0.030 0.000 1.181 23 A CA 1.950 53.978 52.037 -0.016 0.000 0.627 23 A CB -1.019 18.003 19.000 0.037 0.000 0.818 23 A HN 0.489 nan 8.150 nan 0.000 0.445 24 V N -0.607 119.229 119.914 -0.130 0.000 2.535 24 V HA -0.073 4.054 4.120 0.012 0.000 0.246 24 V C 2.326 178.381 176.094 -0.064 0.000 1.045 24 V CA 1.539 63.783 62.300 -0.094 0.000 1.058 24 V CB -0.491 31.199 31.823 -0.221 0.000 0.689 24 V HN 0.526 nan 8.190 nan 0.000 0.461 25 L N -0.303 120.847 121.223 -0.122 0.000 2.286 25 L HA 0.281 4.628 4.340 0.012 0.000 0.203 25 L C 2.345 179.213 176.870 -0.003 0.000 1.068 25 L CA 1.209 55.998 54.840 -0.086 0.000 0.811 25 L CB -0.493 41.467 42.059 -0.166 0.000 0.989 25 L HN 0.269 nan 8.230 nan 0.000 0.467 26 A N -0.385 122.416 122.820 -0.032 0.000 2.108 26 A HA 0.391 4.718 4.320 0.012 0.000 0.206 26 A C 2.352 179.973 177.584 0.061 0.000 1.212 26 A CA 0.737 52.773 52.037 -0.001 0.000 0.843 26 A CB -0.197 18.752 19.000 -0.085 0.000 0.902 26 A HN 0.205 nan 8.150 nan 0.000 0.477 27 A N 0.113 122.964 122.820 0.053 0.000 1.865 27 A HA 0.098 4.425 4.320 0.012 0.000 0.217 27 A C 2.022 179.647 177.584 0.070 0.000 1.191 27 A CA 1.894 53.976 52.037 0.075 0.000 0.623 27 A CB -1.110 17.965 19.000 0.124 0.000 0.826 27 A HN 0.917 nan 8.150 nan 0.000 0.444 28 G N -2.063 106.785 108.800 0.079 0.000 3.523 28 G HA2 0.368 4.336 3.960 0.012 0.000 0.270 28 G HA3 0.368 4.336 3.960 0.012 0.000 0.270 28 G C 0.062 175.003 174.900 0.068 0.000 1.134 28 G CA -0.479 44.651 45.100 0.049 0.000 0.825 28 G HN 0.305 nan 8.290 nan 0.000 0.534 29 F N 2.035 121.973 119.950 -0.019 0.000 2.608 29 F HA 0.277 4.812 4.527 0.013 0.000 0.380 29 F C -1.704 174.084 175.800 -0.020 0.000 1.083 29 F CA -2.209 55.779 58.000 -0.019 0.000 1.266 29 F CB 0.666 39.651 39.000 -0.026 0.000 1.076 29 F HN -0.061 nan 8.300 nan 0.000 0.574 30 P HA 0.147 nan 4.420 nan 0.000 0.253 30 P C 0.312 177.598 177.300 -0.022 0.000 1.170 30 P CA 1.968 64.884 63.100 -0.308 0.000 0.806 30 P CB -0.124 31.291 31.700 -0.475 0.000 0.775 31 E N 1.659 121.883 120.200 0.041 0.000 4.520 31 E HA -0.246 4.111 4.350 0.012 0.000 0.303 31 E C 0.649 177.316 176.600 0.110 0.000 0.697 31 E CA 1.685 58.125 56.400 0.066 0.000 1.710 31 E CB -2.424 27.306 29.700 0.051 0.000 1.812 31 E HN 0.470 nan 8.360 nan 0.000 0.436 32 L N -0.120 121.232 121.223 0.215 0.000 3.184 32 L HA 0.575 4.922 4.340 0.012 0.000 0.283 32 L C 1.631 178.573 176.870 0.119 0.000 1.218 32 L CA -0.064 54.862 54.840 0.143 0.000 1.028 32 L CB 1.286 43.407 42.059 0.103 0.000 1.400 32 L HN 0.565 nan 8.230 nan 0.000 0.591 33 G N 0.779 109.696 108.800 0.195 0.000 2.664 33 G HA2 0.185 4.153 3.960 0.012 0.000 0.242 33 G HA3 0.185 4.153 3.960 0.012 0.000 0.242 33 G C 0.988 175.916 174.900 0.048 0.000 1.225 33 G CA -0.230 44.953 45.100 0.140 0.000 0.849 33 G HN 0.355 nan 8.290 nan 0.000 0.581 34 I N -1.145 119.442 120.570 0.028 0.000 3.728 34 I HA 0.401 4.578 4.170 0.012 0.000 0.307 34 I C 1.172 177.308 176.117 0.032 0.000 1.276 34 I CA 0.414 61.723 61.300 0.015 0.000 1.285 34 I CB -0.603 37.395 38.000 -0.004 0.000 1.038 34 I HN 0.937 nan 8.210 nan 0.000 0.445 35 G N 1.609 110.424 108.800 0.025 0.000 2.697 35 G HA2 -0.314 3.653 3.960 0.012 0.000 0.240 35 G HA3 -0.314 3.653 3.960 0.012 0.000 0.240 35 G C 0.151 175.142 174.900 0.151 0.000 1.346 35 G CA 0.297 45.391 45.100 -0.010 0.000 0.887 35 G HN 0.365 nan 8.290 nan 0.000 0.569 36 F N 0.832 120.807 119.950 0.042 0.000 2.234 36 F HA 0.008 4.542 4.527 0.012 0.000 0.299 36 F C 3.141 178.972 175.800 0.052 0.000 1.087 36 F CA 1.222 59.253 58.000 0.052 0.000 1.340 36 F CB -0.276 38.754 39.000 0.050 0.000 1.031 36 F HN 0.601 nan 8.300 nan 0.000 0.500 37 A N 0.508 123.464 122.820 0.227 0.000 1.902 37 A HA -0.113 4.214 4.320 0.012 0.000 0.217 37 A C 2.423 180.066 177.584 0.097 0.000 1.181 37 A CA 1.862 53.980 52.037 0.135 0.000 0.623 37 A CB -1.441 17.615 19.000 0.092 0.000 0.818 37 A HN 0.390 nan 8.150 nan 0.000 0.443 38 G N -0.914 107.935 108.800 0.082 0.000 2.408 38 G HA2 0.018 3.985 3.960 0.012 0.000 0.215 38 G HA3 0.018 3.985 3.960 0.012 0.000 0.215 38 G C 1.483 176.401 174.900 0.030 0.000 1.156 38 G CA 0.983 46.106 45.100 0.039 0.000 0.793 38 G HN 0.278 nan 8.290 nan 0.000 0.535 39 V N 1.742 121.703 119.914 0.079 0.000 2.255 39 V HA -0.199 3.928 4.120 0.012 0.000 0.247 39 V C 3.354 179.520 176.094 0.121 0.000 1.051 39 V CA 2.205 64.563 62.300 0.096 0.000 1.018 39 V CB -0.901 31.040 31.823 0.196 0.000 0.641 39 V HN 0.457 nan 8.190 nan 0.000 0.445 40 A N -0.500 122.391 122.820 0.119 0.000 1.908 40 A HA -0.217 4.110 4.320 0.012 0.000 0.218 40 A C 2.166 179.772 177.584 0.036 0.000 1.181 40 A CA 2.207 54.289 52.037 0.075 0.000 0.627 40 A CB -0.595 18.479 19.000 0.124 0.000 0.818 40 A HN 0.456 nan 8.150 nan 0.000 0.445 41 L N -0.251 120.995 121.223 0.040 0.000 1.994 41 L HA -0.067 4.280 4.340 0.012 0.000 0.208 41 L C 2.760 179.621 176.870 -0.014 0.000 1.071 41 L CA 2.230 57.084 54.840 0.024 0.000 0.745 41 L CB -0.933 41.140 42.059 0.024 0.000 0.892 41 L HN 0.374 nan 8.230 nan 0.000 0.431 42 A N -0.600 122.180 122.820 -0.066 0.000 1.881 42 A HA -0.318 4.009 4.320 0.012 0.000 0.219 42 A C 2.199 179.649 177.584 -0.223 0.000 1.215 42 A CA 2.492 54.424 52.037 -0.176 0.000 0.648 42 A CB -1.429 17.409 19.000 -0.270 0.000 0.832 42 A HN 0.477 nan 8.150 nan 0.000 0.455 43 F N 0.112 119.897 119.950 -0.275 0.000 2.091 43 F HA -0.135 4.399 4.527 0.011 0.000 0.299 43 F C 2.697 178.399 175.800 -0.165 0.000 1.103 43 F CA 1.650 59.452 58.000 -0.330 0.000 1.228 43 F CB -0.869 37.669 39.000 -0.770 0.000 0.984 43 F HN 0.297 nan 8.300 nan 0.000 0.477 44 G N -0.288 108.554 108.800 0.071 0.000 2.408 44 G HA2 -0.181 3.787 3.960 0.012 0.000 0.217 44 G HA3 -0.181 3.787 3.960 0.012 0.000 0.217 44 G C 1.703 176.670 174.900 0.113 0.000 1.150 44 G CA 0.707 45.870 45.100 0.104 0.000 0.776 44 G HN 0.321 nan 8.290 nan 0.000 0.542 45 L N 1.381 122.648 121.223 0.074 0.000 2.191 45 L HA -0.093 4.254 4.340 0.012 0.000 0.212 45 L C 3.333 180.293 176.870 0.150 0.000 1.103 45 L CA 1.630 56.532 54.840 0.103 0.000 0.769 45 L CB -0.935 41.164 42.059 0.067 0.000 0.908 45 L HN 0.454 nan 8.230 nan 0.000 0.438 46 T N -2.886 111.718 114.554 0.082 0.000 2.708 46 T HA -0.134 4.224 4.350 0.012 0.000 0.266 46 T C 1.806 176.660 174.700 0.258 0.000 1.037 46 T CA 1.355 63.557 62.100 0.170 0.000 1.146 46 T CB -0.709 68.124 68.868 -0.059 0.000 0.865 46 T HN 0.091 nan 8.240 nan 0.000 0.435 47 V N 1.607 121.653 119.914 0.220 0.000 2.358 47 V HA 0.001 4.128 4.120 0.012 0.000 0.246 47 V C 2.646 178.879 176.094 0.232 0.000 1.047 47 V CA 1.568 64.041 62.300 0.288 0.000 1.035 47 V CB -0.883 31.146 31.823 0.343 0.000 0.658 47 V HN 0.459 nan 8.190 nan 0.000 0.452 48 L N 0.534 121.869 121.223 0.187 0.000 1.970 48 L HA -0.237 4.110 4.340 0.012 0.000 0.212 48 L C 2.860 179.859 176.870 0.215 0.000 1.071 48 L CA 2.724 57.649 54.840 0.141 0.000 0.751 48 L CB -0.623 41.548 42.059 0.186 0.000 0.889 48 L HN 0.619 nan 8.230 nan 0.000 0.432 49 T N -3.008 111.712 114.554 0.276 0.000 2.708 49 T HA -0.214 4.144 4.350 0.012 0.000 0.266 49 T C 1.881 176.683 174.700 0.169 0.000 1.037 49 T CA 1.360 63.628 62.100 0.280 0.000 1.146 49 T CB -0.355 68.682 68.868 0.282 0.000 0.865 49 T HN 0.187 nan 8.240 nan 0.000 0.435 50 M N 1.383 121.036 119.600 0.089 0.000 2.319 50 M HA 0.282 4.769 4.480 0.012 0.000 0.265 50 M C 2.762 179.182 176.300 0.199 0.000 1.068 50 M CA 1.232 56.505 55.300 -0.045 0.000 1.118 50 M CB -1.390 30.966 32.600 -0.407 0.000 1.395 50 M HN 0.548 nan 8.290 nan 0.000 0.435 51 A N -0.668 122.327 122.820 0.293 0.000 1.968 51 A HA -0.101 4.227 4.320 0.012 0.000 0.217 51 A C 1.860 179.498 177.584 0.091 0.000 1.169 51 A CA 0.943 53.118 52.037 0.230 0.000 0.638 51 A CB -0.682 18.381 19.000 0.105 0.000 0.812 51 A HN 0.306 nan 8.150 nan 0.000 0.446 52 F N 0.300 120.328 119.950 0.131 0.000 2.113 52 F HA -0.061 4.470 4.527 0.008 0.000 0.297 52 F C 2.775 178.641 175.800 0.111 0.000 1.103 52 F CA 0.719 58.779 58.000 0.100 0.000 1.248 52 F CB -0.817 38.221 39.000 0.063 0.000 0.999 52 F HN 0.261 nan 8.300 nan 0.000 0.475 53 A N -0.431 122.531 122.820 0.237 0.000 1.898 53 A HA -0.048 4.279 4.320 0.012 0.000 0.216 53 A C 1.875 179.456 177.584 -0.005 0.000 1.181 53 A CA 2.391 54.493 52.037 0.109 0.000 0.620 53 A CB -0.893 18.082 19.000 -0.043 0.000 0.819 53 A HN 0.317 nan 8.150 nan 0.000 0.442 54 V N -4.319 115.556 119.914 -0.065 0.000 3.382 54 V HA 0.431 4.559 4.120 0.012 0.000 0.296 54 V C 1.693 177.667 176.094 -0.202 0.000 1.529 54 V CA 0.693 62.858 62.300 -0.225 0.000 1.048 54 V CB -0.424 31.385 31.823 -0.023 0.000 0.878 54 V HN 0.346 nan 8.190 nan 0.000 0.442 55 G N 2.138 110.900 108.800 -0.064 0.000 2.442 55 G HA2 -0.290 3.677 3.960 0.012 0.000 0.219 55 G HA3 -0.290 3.677 3.960 0.012 0.000 0.219 55 G C 1.198 176.059 174.900 -0.066 0.000 1.141 55 G CA 1.725 46.806 45.100 -0.031 0.000 0.763 55 G HN 0.968 nan 8.290 nan 0.000 0.554 56 H N -0.887 118.210 119.070 0.045 0.000 2.555 56 H HA 0.360 4.925 4.556 0.015 0.000 0.269 56 H C 2.000 177.339 175.328 0.019 0.000 0.988 56 H CA 0.354 56.419 56.048 0.028 0.000 1.178 56 H CB -0.136 29.641 29.762 0.025 0.000 1.373 56 H HN 0.419 nan 8.280 nan 0.000 0.588 57 I N 0.270 120.678 120.570 -0.269 0.000 2.594 57 I HA -0.102 4.075 4.170 0.012 0.000 0.237 57 I C 2.151 178.241 176.117 -0.045 0.000 1.071 57 I CA 0.994 62.221 61.300 -0.120 0.000 1.427 57 I CB -0.096 37.796 38.000 -0.179 0.000 1.218 57 I HN 0.424 nan 8.210 nan 0.000 0.444 58 S N -0.145 115.511 115.700 -0.073 0.000 2.486 58 S HA 0.242 4.719 4.470 0.012 0.000 0.220 58 S C 1.613 176.215 174.600 0.004 0.000 1.011 58 S CA 0.519 58.702 58.200 -0.030 0.000 0.921 58 S CB 0.788 63.867 63.200 -0.202 0.000 0.785 58 S HN 0.650 nan 8.310 nan 0.000 0.517 59 G N 0.798 109.566 108.800 -0.053 0.000 2.201 59 G HA2 0.125 4.093 3.960 0.012 0.000 0.212 59 G HA3 0.125 4.093 3.960 0.012 0.000 0.212 59 G C 0.871 175.707 174.900 -0.107 0.000 0.994 59 G CA -0.016 45.073 45.100 -0.017 0.000 0.644 59 G HN 1.781 nan 8.290 nan 0.000 0.508 60 G N -0.304 108.296 108.800 -0.334 0.000 2.370 60 G HA2 -0.218 3.749 3.960 0.012 0.000 0.295 60 G HA3 -0.218 3.749 3.960 0.012 0.000 0.295 60 G C 0.541 174.876 174.900 -0.942 0.000 1.045 60 G CA 1.351 45.984 45.100 -0.779 0.000 1.199 60 G HN 1.071 nan 8.290 nan 0.000 0.513 61 H N -0.146 118.343 119.070 -0.968 0.000 2.320 61 H HA 0.205 4.768 4.556 0.011 0.000 0.309 61 H C 1.688 176.760 175.328 -0.426 0.000 1.057 61 H CA 0.207 55.912 56.048 -0.572 0.000 1.374 61 H CB 0.149 29.737 29.762 -0.291 0.000 1.421 61 H HN 0.722 nan 8.280 nan 0.000 0.532 62 F N 0.535 120.589 119.950 0.173 0.000 3.074 62 F HA -0.252 4.282 4.527 0.011 0.000 0.289 62 F C -0.046 175.842 175.800 0.146 0.000 0.863 62 F CA 0.304 58.388 58.000 0.140 0.000 1.121 62 F CB -1.632 37.463 39.000 0.158 0.000 1.169 62 F HN 0.320 nan 8.300 nan 0.000 0.570 63 N N -0.882 117.954 118.700 0.227 0.000 3.270 63 N HA 0.194 4.941 4.740 0.012 0.000 0.227 63 N C -2.407 173.159 175.510 0.094 0.000 1.071 63 N CA -1.494 51.648 53.050 0.154 0.000 1.073 63 N CB 1.507 40.116 38.487 0.203 0.000 1.633 63 N HN -0.352 nan 8.380 nan 0.000 0.664 64 P HA 0.051 nan 4.420 nan 0.000 0.221 64 P C 0.903 178.227 177.300 0.040 0.000 1.150 64 P CA 1.075 64.208 63.100 0.054 0.000 0.800 64 P CB 0.295 32.003 31.700 0.013 0.000 0.787 65 A N -0.705 122.121 122.820 0.010 0.000 2.066 65 A HA -0.058 4.270 4.320 0.012 0.000 0.218 65 A C 2.192 179.790 177.584 0.022 0.000 1.157 65 A CA 1.178 53.235 52.037 0.033 0.000 0.670 65 A CB -1.452 17.566 19.000 0.029 0.000 0.804 65 A HN 0.030 nan 8.150 nan 0.000 0.453 66 V N -0.628 119.279 119.914 -0.012 0.000 2.302 66 V HA -0.173 3.954 4.120 0.012 0.000 0.243 66 V C 2.713 178.637 176.094 -0.283 0.000 1.036 66 V CA 2.379 64.584 62.300 -0.159 0.000 1.020 66 V CB -1.234 30.472 31.823 -0.195 0.000 0.657 66 V HN 0.549 nan 8.190 nan 0.000 0.453 67 T N 0.741 115.175 114.554 -0.200 0.000 2.684 67 T HA -0.174 4.183 4.350 0.012 0.000 0.267 67 T C 1.814 176.484 174.700 -0.051 0.000 1.036 67 T CA 2.049 64.012 62.100 -0.228 0.000 1.148 67 T CB -0.317 68.555 68.868 0.007 0.000 0.863 67 T HN 0.343 nan 8.240 nan 0.000 0.436 68 I N 0.982 121.595 120.570 0.072 0.000 2.252 68 I HA -0.043 4.135 4.170 0.012 0.000 0.245 68 I C 2.929 179.227 176.117 0.301 0.000 1.102 68 I CA 1.246 62.676 61.300 0.218 0.000 1.385 68 I CB -0.707 37.398 38.000 0.175 0.000 1.064 68 I HN 0.304 nan 8.210 nan 0.000 0.414 69 G N 0.908 109.799 108.800 0.152 0.000 2.443 69 G HA2 -0.161 3.806 3.960 0.012 0.000 0.219 69 G HA3 -0.161 3.806 3.960 0.012 0.000 0.219 69 G C 1.565 176.582 174.900 0.195 0.000 1.131 69 G CA 0.274 45.459 45.100 0.142 0.000 0.775 69 G HN 0.123 nan 8.290 nan 0.000 0.547 70 L N -0.553 120.718 121.223 0.080 0.000 2.093 70 L HA 0.102 4.449 4.340 0.012 0.000 0.208 70 L C 2.314 179.288 176.870 0.173 0.000 1.085 70 L CA 0.798 55.645 54.840 0.011 0.000 0.755 70 L CB -1.105 40.769 42.059 -0.308 0.000 0.904 70 L HN 0.564 nan 8.230 nan 0.000 0.435 71 W N 0.648 122.007 121.300 0.098 0.000 2.333 71 W HA -0.247 4.420 4.660 0.012 0.000 0.316 71 W C 2.364 178.944 176.519 0.101 0.000 1.215 71 W CA 2.336 59.763 57.345 0.138 0.000 1.278 71 W CB -0.407 29.140 29.460 0.145 0.000 1.154 71 W HN 0.134 nan 8.180 nan 0.000 0.486 72 A N 0.533 123.228 122.820 -0.208 0.000 2.019 72 A HA 0.025 4.352 4.320 0.012 0.000 0.219 72 A C 2.139 179.540 177.584 -0.305 0.000 1.164 72 A CA 1.646 53.367 52.037 -0.528 0.000 0.644 72 A CB -1.519 17.396 19.000 -0.142 0.000 0.805 72 A HN 0.487 nan 8.150 nan 0.000 0.449 73 G N -1.952 106.807 108.800 -0.068 0.000 2.920 73 G HA2 0.357 4.324 3.960 0.012 0.000 0.208 73 G HA3 0.357 4.324 3.960 0.012 0.000 0.208 73 G C 1.111 176.051 174.900 0.067 0.000 1.159 73 G CA 0.488 45.622 45.100 0.056 0.000 0.784 73 G HN 1.613 nan 8.290 nan 0.000 0.535 74 G N -0.109 108.657 108.800 -0.055 0.000 2.137 74 G HA2 -0.234 3.733 3.960 0.012 0.000 0.237 74 G HA3 -0.234 3.733 3.960 0.012 0.000 0.237 74 G C 1.208 176.121 174.900 0.021 0.000 1.002 74 G CA 0.359 45.427 45.100 -0.052 0.000 0.702 74 G HN 0.418 nan 8.290 nan 0.000 0.515 75 R N -1.369 119.169 120.500 0.063 0.000 2.279 75 R HA 0.373 4.720 4.340 0.012 0.000 0.195 75 R C 0.280 176.671 176.300 0.152 0.000 0.905 75 R CA 0.197 56.330 56.100 0.055 0.000 1.044 75 R CB 0.442 30.698 30.300 -0.073 0.000 1.056 75 R HN 0.504 nan 8.270 nan 0.000 0.535 76 F N 1.968 121.924 119.950 0.010 0.000 2.569 76 F HA 0.449 4.982 4.527 0.010 0.000 0.312 76 F C -2.412 173.459 175.800 0.118 0.000 1.109 76 F CA -2.591 55.431 58.000 0.037 0.000 0.919 76 F CB 2.132 41.150 39.000 0.030 0.000 1.211 76 F HN -0.195 nan 8.300 nan 0.000 0.446 77 P HA 0.141 nan 4.420 nan 0.000 0.268 77 P C -0.103 177.153 177.300 -0.074 0.000 1.204 77 P CA 0.239 63.198 63.100 -0.235 0.000 0.768 77 P CB 1.097 32.575 31.700 -0.370 0.000 0.842 78 A N 4.816 127.714 122.820 0.130 0.000 1.940 78 A HA -0.243 4.085 4.320 0.012 0.000 0.219 78 A C 1.795 179.328 177.584 -0.085 0.000 1.176 78 A CA 1.986 54.020 52.037 -0.005 0.000 0.631 78 A CB -1.021 18.033 19.000 0.089 0.000 0.814 78 A HN 0.697 nan 8.150 nan 0.000 0.446 79 K N -0.280 120.080 120.400 -0.067 0.000 2.442 79 K HA -0.068 4.260 4.320 0.012 0.000 0.198 79 K C 0.956 177.518 176.600 -0.063 0.000 1.042 79 K CA 1.592 57.842 56.287 -0.062 0.000 0.958 79 K CB -0.110 32.360 32.500 -0.050 0.000 0.766 79 K HN 0.608 nan 8.250 nan 0.000 0.474 80 E N 0.610 120.738 120.200 -0.120 0.000 2.490 80 E HA 0.021 4.379 4.350 0.012 0.000 0.209 80 E C 1.623 178.317 176.600 0.157 0.000 0.971 80 E CA -0.046 56.321 56.400 -0.054 0.000 0.988 80 E CB 0.416 29.919 29.700 -0.329 0.000 1.029 80 E HN 0.018 nan 8.360 nan 0.000 0.496 81 V N 1.434 121.450 119.914 0.169 0.000 2.231 81 V HA -0.314 3.813 4.120 0.012 0.000 0.250 81 V C 2.311 178.523 176.094 0.196 0.000 1.058 81 V CA 1.927 64.357 62.300 0.216 0.000 1.022 81 V CB -0.507 31.339 31.823 0.039 0.000 0.640 81 V HN 0.149 nan 8.190 nan 0.000 0.445 82 V N 0.634 120.622 119.914 0.123 0.000 2.427 82 V HA -0.148 3.979 4.120 0.012 0.000 0.248 82 V C 2.597 178.792 176.094 0.169 0.000 1.051 82 V CA 1.991 64.364 62.300 0.121 0.000 1.048 82 V CB -1.425 30.433 31.823 0.059 0.000 0.666 82 V HN 0.638 nan 8.190 nan 0.000 0.456 83 G N -1.712 107.207 108.800 0.198 0.000 2.432 83 G HA2 -0.258 3.709 3.960 0.012 0.000 0.219 83 G HA3 -0.258 3.709 3.960 0.012 0.000 0.219 83 G C 1.518 176.582 174.900 0.274 0.000 1.135 83 G CA 0.717 45.948 45.100 0.217 0.000 0.767 83 G HN 0.535 nan 8.290 nan 0.000 0.550 84 Y N 0.058 120.435 120.300 0.129 0.000 2.220 84 Y HA -0.086 4.470 4.550 0.011 0.000 0.291 84 Y C 3.043 179.006 175.900 0.105 0.000 1.129 84 Y CA 0.570 58.730 58.100 0.101 0.000 1.161 84 Y CB 0.067 38.575 38.460 0.080 0.000 0.997 84 Y HN 0.048 nan 8.280 nan 0.000 0.522 85 V N 0.318 120.408 119.914 0.294 0.000 2.287 85 V HA -0.346 3.781 4.120 0.012 0.000 0.248 85 V C 2.091 178.323 176.094 0.231 0.000 1.053 85 V CA 1.920 64.374 62.300 0.256 0.000 1.027 85 V CB -0.616 31.372 31.823 0.275 0.000 0.646 85 V HN 0.391 nan 8.190 nan 0.000 0.447 86 I N 0.382 121.066 120.570 0.191 0.000 2.163 86 I HA -0.280 3.897 4.170 0.012 0.000 0.243 86 I C 2.679 178.869 176.117 0.121 0.000 1.085 86 I CA 1.607 62.996 61.300 0.148 0.000 1.347 86 I CB -0.582 37.486 38.000 0.113 0.000 1.044 86 I HN 0.302 nan 8.210 nan 0.000 0.408 87 A N 0.027 122.902 122.820 0.093 0.000 1.940 87 A HA -0.290 4.037 4.320 0.012 0.000 0.219 87 A C 2.219 179.843 177.584 0.066 0.000 1.176 87 A CA 1.816 53.877 52.037 0.039 0.000 0.631 87 A CB -0.623 18.354 19.000 -0.039 0.000 0.814 87 A HN 0.493 nan 8.150 nan 0.000 0.446 88 Q N -0.762 119.105 119.800 0.111 0.000 2.046 88 Q HA -0.076 4.272 4.340 0.012 0.000 0.200 88 Q C 2.158 178.256 176.000 0.164 0.000 0.975 88 Q CA 1.610 57.504 55.803 0.150 0.000 0.836 88 Q CB -0.288 28.551 28.738 0.168 0.000 0.896 88 Q HN 0.482 nan 8.270 nan 0.000 0.428 89 V N -0.117 119.909 119.914 0.188 0.000 2.307 89 V HA -0.212 3.916 4.120 0.012 0.000 0.245 89 V C 2.152 178.355 176.094 0.182 0.000 1.045 89 V CA 1.302 63.733 62.300 0.219 0.000 1.024 89 V CB -0.412 31.595 31.823 0.307 0.000 0.651 89 V HN 0.186 nan 8.190 nan 0.000 0.449 90 V N 0.876 120.878 119.914 0.147 0.000 2.295 90 V HA -0.192 3.935 4.120 0.012 0.000 0.246 90 V C 2.646 178.820 176.094 0.134 0.000 1.049 90 V CA 2.320 64.693 62.300 0.123 0.000 1.024 90 V CB -1.296 30.577 31.823 0.082 0.000 0.648 90 V HN 0.617 nan 8.190 nan 0.000 0.447 91 G N -0.252 108.622 108.800 0.122 0.000 2.440 91 G HA2 -0.205 3.763 3.960 0.012 0.000 0.218 91 G HA3 -0.205 3.763 3.960 0.012 0.000 0.218 91 G C 1.638 176.673 174.900 0.225 0.000 1.154 91 G CA 1.023 46.225 45.100 0.169 0.000 0.767 91 G HN 0.601 nan 8.290 nan 0.000 0.552 92 G N 1.111 110.019 108.800 0.181 0.000 2.446 92 G HA2 -0.210 3.757 3.960 0.012 0.000 0.217 92 G HA3 -0.210 3.757 3.960 0.012 0.000 0.217 92 G C 1.785 176.783 174.900 0.163 0.000 1.168 92 G CA 0.953 46.145 45.100 0.154 0.000 0.771 92 G HN 0.461 nan 8.290 nan 0.000 0.551 93 I N 0.309 121.001 120.570 0.204 0.000 2.252 93 I HA -0.137 4.040 4.170 0.012 0.000 0.245 93 I C 2.727 179.002 176.117 0.263 0.000 1.102 93 I CA 0.409 61.869 61.300 0.267 0.000 1.385 93 I CB -0.244 37.897 38.000 0.235 0.000 1.064 93 I HN 0.027 nan 8.210 nan 0.000 0.414 94 V N 1.063 121.116 119.914 0.231 0.000 2.427 94 V HA -0.262 3.865 4.120 0.012 0.000 0.248 94 V C 2.740 178.962 176.094 0.214 0.000 1.051 94 V CA 1.879 64.334 62.300 0.259 0.000 1.048 94 V CB -0.961 31.044 31.823 0.302 0.000 0.666 94 V HN 0.485 nan 8.190 nan 0.000 0.456 95 A N 0.134 122.967 122.820 0.021 0.000 1.902 95 A HA -0.130 4.197 4.320 0.012 0.000 0.217 95 A C 2.399 179.935 177.584 -0.080 0.000 1.181 95 A CA 2.131 53.929 52.037 -0.398 0.000 0.623 95 A CB -0.737 17.917 19.000 -0.577 0.000 0.818 95 A HN 0.569 nan 8.150 nan 0.000 0.443 96 A N -0.478 122.342 122.820 0.000 0.000 1.968 96 A HA 0.278 4.605 4.320 0.012 0.000 0.217 96 A C 2.428 179.831 177.584 -0.302 0.000 1.169 96 A CA 1.732 53.771 52.037 0.005 0.000 0.638 96 A CB -0.791 18.349 19.000 0.233 0.000 0.812 96 A HN 0.952 nan 8.150 nan 0.000 0.446 97 A N -0.075 122.596 122.820 -0.249 0.000 1.873 97 A HA 0.010 4.337 4.320 0.012 0.000 0.215 97 A C 2.127 179.674 177.584 -0.062 0.000 1.186 97 A CA 1.379 53.227 52.037 -0.315 0.000 0.616 97 A CB -0.569 18.507 19.000 0.126 0.000 0.823 97 A HN 0.446 nan 8.150 nan 0.000 0.442 98 L N -0.716 120.556 121.223 0.081 0.000 2.093 98 L HA -0.125 4.222 4.340 0.012 0.000 0.208 98 L C 2.587 179.550 176.870 0.155 0.000 1.085 98 L CA 0.887 55.834 54.840 0.180 0.000 0.755 98 L CB -0.423 41.820 42.059 0.306 0.000 0.904 98 L HN 0.439 nan 8.230 nan 0.000 0.435 99 L N -1.164 120.098 121.223 0.066 0.000 2.046 99 L HA -0.300 4.047 4.340 0.012 0.000 0.208 99 L C 2.659 179.508 176.870 -0.035 0.000 1.077 99 L CA 1.578 56.340 54.840 -0.130 0.000 0.747 99 L CB -0.316 41.577 42.059 -0.277 0.000 0.896 99 L HN 0.226 nan 8.230 nan 0.000 0.432 100 Y N 0.007 120.252 120.300 -0.092 0.000 2.165 100 Y HA -0.346 4.211 4.550 0.012 0.000 0.286 100 Y C 2.373 178.169 175.900 -0.173 0.000 1.155 100 Y CA 2.016 59.997 58.100 -0.198 0.000 1.164 100 Y CB -0.141 37.961 38.460 -0.597 0.000 0.978 100 Y HN 0.182 nan 8.280 nan 0.000 0.513 101 L N 0.142 121.361 121.223 -0.007 0.000 2.046 101 L HA -0.216 4.131 4.340 0.012 0.000 0.208 101 L C 2.142 178.939 176.870 -0.121 0.000 1.077 101 L CA 1.825 56.648 54.840 -0.027 0.000 0.747 101 L CB -0.622 41.473 42.059 0.060 0.000 0.896 101 L HN 0.342 nan 8.230 nan 0.000 0.432 102 I N -0.607 119.890 120.570 -0.122 0.000 2.163 102 I HA -0.281 3.896 4.170 0.012 0.000 0.240 102 I C 2.627 178.571 176.117 -0.289 0.000 1.081 102 I CA 1.185 62.395 61.300 -0.151 0.000 1.353 102 I CB -0.745 37.184 38.000 -0.117 0.000 1.054 102 I HN 0.329 nan 8.210 nan 0.000 0.407 103 A N 0.171 122.710 122.820 -0.468 0.000 1.986 103 A HA -0.228 4.099 4.320 0.012 0.000 0.220 103 A C 2.357 179.399 177.584 -0.903 0.000 1.171 103 A CA 2.322 53.863 52.037 -0.828 0.000 0.640 103 A CB -0.754 17.462 19.000 -1.307 0.000 0.811 103 A HN 0.443 nan 8.150 nan 0.000 0.451 104 S N -0.668 114.631 115.700 -0.668 0.000 2.561 104 S HA 0.094 4.571 4.470 0.012 0.000 0.225 104 S C 1.620 176.140 174.600 -0.134 0.000 0.977 104 S CA 0.522 58.537 58.200 -0.309 0.000 0.926 104 S CB -0.131 62.919 63.200 -0.249 0.000 0.769 104 S HN 0.758 nan 8.310 nan 0.000 0.533 105 G N 1.088 109.798 108.800 -0.149 0.000 3.026 105 G HA2 0.064 4.032 3.960 0.012 0.000 0.208 105 G HA3 0.064 4.032 3.960 0.012 0.000 0.208 105 G C 0.203 175.076 174.900 -0.045 0.000 1.169 105 G CA -0.148 44.909 45.100 -0.072 0.000 0.788 105 G HN 0.317 nan 8.290 nan 0.000 0.533 106 K N 0.979 121.353 120.400 -0.042 0.000 2.244 106 K HA 0.349 4.676 4.320 0.012 0.000 0.260 106 K C -0.342 176.282 176.600 0.041 0.000 0.951 106 K CA -0.535 55.753 56.287 0.002 0.000 0.826 106 K CB 1.010 33.512 32.500 0.002 0.000 1.108 106 K HN -0.038 nan 8.250 nan 0.000 0.433 107 T N 2.190 116.763 114.554 0.031 0.000 2.849 107 T HA 0.075 4.432 4.350 0.012 0.000 0.289 107 T C 0.835 175.566 174.700 0.052 0.000 1.010 107 T CA 1.525 63.646 62.100 0.035 0.000 1.161 107 T CB 0.180 69.059 68.868 0.019 0.000 0.989 107 T HN 0.902 nan 8.240 nan 0.000 0.523 108 G N 3.153 111.988 108.800 0.057 0.000 2.212 108 G HA2 -0.241 3.726 3.960 0.012 0.000 0.255 108 G HA3 -0.241 3.726 3.960 0.012 0.000 0.255 108 G C -0.080 174.875 174.900 0.091 0.000 1.062 108 G CA -0.358 44.773 45.100 0.051 0.000 0.815 108 G HN 0.777 nan 8.290 nan 0.000 0.497 109 F N 1.012 120.943 119.950 -0.032 0.000 2.443 109 F HA 0.575 5.110 4.527 0.012 0.000 0.353 109 F C 0.068 175.848 175.800 -0.032 0.000 1.101 109 F CA -0.274 57.700 58.000 -0.042 0.000 1.226 109 F CB 1.163 40.107 39.000 -0.093 0.000 1.140 109 F HN 0.067 nan 8.300 nan 0.000 0.557 110 D N 4.596 124.395 120.400 -1.001 0.000 2.375 110 D HA 0.264 4.911 4.640 0.012 0.000 0.241 110 D C 0.068 175.844 176.300 -0.873 0.000 1.361 110 D CA -0.144 53.424 54.000 -0.720 0.000 0.995 110 D CB 1.778 42.407 40.800 -0.284 0.000 1.312 110 D HN 0.681 nan 8.370 nan 0.000 0.576 111 A N 2.530 124.839 122.820 -0.852 0.000 2.119 111 A HA 0.256 4.583 4.320 0.012 0.000 0.216 111 A C 1.794 179.298 177.584 -0.134 0.000 1.152 111 A CA 1.494 53.301 52.037 -0.384 0.000 0.708 111 A CB 0.112 19.067 19.000 -0.075 0.000 0.805 111 A HN 0.518 nan 8.150 nan 0.000 0.460 112 A N -0.046 122.682 122.820 -0.154 0.000 1.844 112 A HA 0.381 4.708 4.320 0.012 0.000 0.212 112 A C 2.424 179.989 177.584 -0.032 0.000 1.221 112 A CA 1.307 53.278 52.037 -0.110 0.000 0.607 112 A CB -1.169 17.779 19.000 -0.087 0.000 0.878 112 A HN 1.011 nan 8.150 nan 0.000 0.451 113 A N 0.187 122.991 122.820 -0.027 0.000 2.139 113 A HA -0.082 4.245 4.320 0.012 0.000 0.221 113 A C 2.245 179.884 177.584 0.092 0.000 1.159 113 A CA 2.459 54.520 52.037 0.039 0.000 0.662 113 A CB -0.618 18.378 19.000 -0.006 0.000 0.796 113 A HN 1.041 nan 8.150 nan 0.000 0.463 114 S N -3.930 111.813 115.700 0.072 0.000 2.520 114 S HA 0.438 4.916 4.470 0.012 0.000 0.219 114 S C 1.410 176.141 174.600 0.219 0.000 1.028 114 S CA 1.046 59.326 58.200 0.133 0.000 0.921 114 S CB 0.282 63.542 63.200 0.099 0.000 0.844 114 S HN 1.856 nan 8.310 nan 0.000 0.495 115 G N 1.015 109.929 108.800 0.190 0.000 2.176 115 G HA2 -0.289 3.679 3.960 0.012 0.000 0.232 115 G HA3 -0.289 3.679 3.960 0.012 0.000 0.232 115 G C 0.288 175.283 174.900 0.158 0.000 0.986 115 G CA -0.241 44.954 45.100 0.159 0.000 0.643 115 G HN 1.050 nan 8.290 nan 0.000 0.522 116 F N -0.332 119.649 119.950 0.052 0.000 3.019 116 F HA -0.107 4.427 4.527 0.012 0.000 0.259 116 F C 1.633 177.482 175.800 0.081 0.000 0.976 116 F CA 1.707 59.775 58.000 0.113 0.000 0.876 116 F CB -0.964 38.120 39.000 0.141 0.000 0.784 116 F HN 2.127 nan 8.300 nan 0.000 0.786 117 A N 0.521 123.368 122.820 0.044 0.000 2.748 117 A HA -0.256 4.071 4.320 0.012 0.000 0.297 117 A C 0.957 178.553 177.584 0.019 0.000 1.508 117 A CA 1.203 53.250 52.037 0.017 0.000 0.799 117 A CB -1.873 17.090 19.000 -0.062 0.000 1.011 117 A HN 0.711 nan 8.150 nan 0.000 0.500 118 S N 0.643 116.372 115.700 0.048 0.000 2.593 118 S HA 0.326 4.803 4.470 0.012 0.000 0.269 118 S C 0.618 175.233 174.600 0.026 0.000 1.334 118 S CA -0.556 57.631 58.200 -0.021 0.000 1.015 118 S CB 0.316 63.368 63.200 -0.245 0.000 0.912 118 S HN 0.626 nan 8.310 nan 0.000 0.541 119 N N 1.035 119.634 118.700 -0.168 0.000 2.472 119 N HA 0.503 5.250 4.740 0.012 0.000 0.277 119 N C 0.026 175.447 175.510 -0.148 0.000 1.081 119 N CA -0.084 52.704 53.050 -0.436 0.000 0.973 119 N CB 1.607 39.353 38.487 -1.235 0.000 1.105 119 N HN 0.709 nan 8.380 nan 0.000 0.470 120 G N 0.715 109.594 108.800 0.132 0.000 2.695 120 G HA2 0.580 4.547 3.960 0.012 0.000 0.290 120 G HA3 0.580 4.547 3.960 0.012 0.000 0.290 120 G C -1.731 173.385 174.900 0.360 0.000 1.410 120 G CA -0.563 44.748 45.100 0.350 0.000 0.844 120 G HN 0.514 nan 8.290 nan 0.000 0.478 121 Y N -1.911 118.478 120.300 0.149 0.000 2.662 121 Y HA 0.802 5.359 4.550 0.012 0.000 0.335 121 Y C 1.231 177.086 175.900 -0.074 0.000 1.066 121 Y CA -0.519 57.563 58.100 -0.030 0.000 1.116 121 Y CB 0.959 39.242 38.460 -0.295 0.000 1.308 121 Y HN 1.790 nan 8.280 nan 0.000 0.502 122 G N 0.558 109.438 108.800 0.134 0.000 2.815 122 G HA2 -0.387 3.580 3.960 0.012 0.000 0.326 122 G HA3 -0.387 3.580 3.960 0.012 0.000 0.326 122 G C 0.831 175.629 174.900 -0.170 0.000 1.191 122 G CA 0.884 45.984 45.100 0.001 0.000 0.965 122 G HN 0.870 nan 8.290 nan 0.000 0.564 123 E N 1.097 121.070 120.200 -0.379 0.000 2.465 123 E HA 0.126 4.483 4.350 0.012 0.000 0.195 123 E C 0.750 176.758 176.600 -0.987 0.000 1.028 123 E CA 0.072 56.122 56.400 -0.584 0.000 0.899 123 E CB 0.055 29.382 29.700 -0.622 0.000 1.032 123 E HN 0.746 nan 8.360 nan 0.000 0.468 124 H N -1.500 117.280 119.070 -0.484 0.000 3.398 124 H HA 0.082 4.645 4.556 0.012 0.000 0.260 124 H C 0.488 175.520 175.328 -0.493 0.000 1.189 124 H CA -0.077 55.464 56.048 -0.845 0.000 1.145 124 H CB 0.606 29.394 29.762 -1.624 0.000 1.599 124 H HN -0.055 nan 8.280 nan 0.000 0.615 125 S N 2.929 118.543 115.700 -0.145 0.000 2.533 125 S HA 0.064 4.541 4.470 0.012 0.000 0.282 125 S C -1.417 173.195 174.600 0.020 0.000 1.304 125 S CA -0.954 57.254 58.200 0.015 0.000 1.063 125 S CB 1.420 64.689 63.200 0.115 0.000 0.881 125 S HN -0.078 nan 8.310 nan 0.000 0.493 126 P HA -0.042 nan 4.420 nan 0.000 0.217 126 P C 1.076 178.455 177.300 0.131 0.000 1.148 126 P CA 1.518 64.684 63.100 0.110 0.000 0.834 126 P CB -0.095 31.676 31.700 0.119 0.000 0.783 127 G N -2.813 106.092 108.800 0.174 0.000 3.159 127 G HA2 0.348 4.315 3.960 0.012 0.000 0.232 127 G HA3 0.348 4.315 3.960 0.012 0.000 0.232 127 G C 0.844 175.703 174.900 -0.068 0.000 1.116 127 G CA 0.284 45.459 45.100 0.124 0.000 0.767 127 G HN 0.384 nan 8.290 nan 0.000 0.547 128 G N -0.499 108.276 108.800 -0.041 0.000 2.198 128 G HA2 -0.302 3.665 3.960 0.012 0.000 0.257 128 G HA3 -0.302 3.665 3.960 0.012 0.000 0.257 128 G C 0.020 174.831 174.900 -0.148 0.000 1.042 128 G CA -0.141 44.891 45.100 -0.114 0.000 0.791 128 G HN 0.414 nan 8.290 nan 0.000 0.502 129 Y N 1.399 121.691 120.300 -0.012 0.000 2.336 129 Y HA 0.451 5.009 4.550 0.013 0.000 0.331 129 Y C 1.599 177.505 175.900 0.010 0.000 1.211 129 Y CA 0.295 58.397 58.100 0.003 0.000 1.346 129 Y CB 0.966 39.435 38.460 0.015 0.000 1.271 129 Y HN 0.431 nan 8.280 nan 0.000 0.538 130 S N 2.523 118.323 115.700 0.168 0.000 2.617 130 S HA 0.015 4.492 4.470 0.012 0.000 0.259 130 S C 1.250 175.898 174.600 0.082 0.000 1.301 130 S CA -0.656 57.605 58.200 0.102 0.000 0.984 130 S CB 0.493 63.733 63.200 0.067 0.000 0.954 130 S HN 0.954 nan 8.310 nan 0.000 0.572 131 M N -0.016 119.590 119.600 0.011 0.000 2.159 131 M HA -0.072 4.416 4.480 0.012 0.000 0.263 131 M C 1.773 177.983 176.300 -0.150 0.000 1.063 131 M CA 1.415 56.546 55.300 -0.282 0.000 1.110 131 M CB -0.439 31.926 32.600 -0.391 0.000 1.374 131 M HN 0.729 nan 8.290 nan 0.000 0.411 132 L N -0.039 121.167 121.223 -0.028 0.000 2.046 132 L HA -0.145 4.203 4.340 0.012 0.000 0.208 132 L C 2.264 179.152 176.870 0.030 0.000 1.077 132 L CA 1.996 56.844 54.840 0.014 0.000 0.747 132 L CB -0.646 41.428 42.059 0.026 0.000 0.896 132 L HN 0.286 nan 8.230 nan 0.000 0.432 133 S N -0.440 115.294 115.700 0.057 0.000 2.383 133 S HA -0.089 4.389 4.470 0.012 0.000 0.227 133 S C 2.077 176.683 174.600 0.010 0.000 1.026 133 S CA 0.950 59.184 58.200 0.056 0.000 0.981 133 S CB -0.529 62.782 63.200 0.186 0.000 0.818 133 S HN 0.631 nan 8.310 nan 0.000 0.472 134 A N 1.302 124.148 122.820 0.044 0.000 1.933 134 A HA -0.014 4.313 4.320 0.012 0.000 0.218 134 A C 2.120 179.817 177.584 0.187 0.000 1.175 134 A CA 1.242 53.336 52.037 0.095 0.000 0.628 134 A CB -0.624 18.396 19.000 0.033 0.000 0.814 134 A HN 0.423 nan 8.150 nan 0.000 0.444 135 L N -0.065 121.270 121.223 0.187 0.000 2.005 135 L HA -0.099 4.249 4.340 0.012 0.000 0.207 135 L C 2.385 179.243 176.870 -0.021 0.000 1.072 135 L CA 2.049 56.947 54.840 0.096 0.000 0.744 135 L CB -0.467 41.635 42.059 0.072 0.000 0.895 135 L HN 0.152 nan 8.230 nan 0.000 0.433 136 V N -1.239 118.669 119.914 -0.010 0.000 2.343 136 V HA -0.264 3.863 4.120 0.012 0.000 0.247 136 V C 2.514 178.582 176.094 -0.043 0.000 1.051 136 V CA 1.656 63.940 62.300 -0.028 0.000 1.036 136 V CB -0.779 31.035 31.823 -0.016 0.000 0.654 136 V HN 0.420 nan 8.190 nan 0.000 0.451 137 V N -0.132 119.752 119.914 -0.051 0.000 2.261 137 V HA -0.213 3.914 4.120 0.012 0.000 0.246 137 V C 2.731 178.782 176.094 -0.072 0.000 1.047 137 V CA 2.144 64.399 62.300 -0.074 0.000 1.015 137 V CB -0.372 31.381 31.823 -0.116 0.000 0.642 137 V HN 0.570 nan 8.190 nan 0.000 0.446 138 E N -0.439 119.727 120.200 -0.057 0.000 2.085 138 E HA -0.219 4.138 4.350 0.012 0.000 0.194 138 E C 2.063 178.607 176.600 -0.094 0.000 0.994 138 E CA 1.386 57.741 56.400 -0.075 0.000 0.801 138 E CB -0.451 29.204 29.700 -0.075 0.000 0.743 138 E HN 0.448 nan 8.360 nan 0.000 0.453 139 L N 0.530 121.693 121.223 -0.100 0.000 1.988 139 L HA -0.126 4.221 4.340 0.012 0.000 0.207 139 L C 2.461 179.302 176.870 -0.049 0.000 1.071 139 L CA 1.219 56.008 54.840 -0.085 0.000 0.744 139 L CB -0.841 41.166 42.059 -0.088 0.000 0.893 139 L HN -0.091 nan 8.230 nan 0.000 0.433 140 V N -0.253 119.635 119.914 -0.043 0.000 2.282 140 V HA -0.333 3.794 4.120 0.012 0.000 0.249 140 V C 2.535 178.618 176.094 -0.018 0.000 1.057 140 V CA 2.108 64.391 62.300 -0.027 0.000 1.032 140 V CB -0.516 31.289 31.823 -0.029 0.000 0.645 140 V HN 0.410 nan 8.190 nan 0.000 0.447 141 L N -0.808 120.393 121.223 -0.037 0.000 2.156 141 L HA -0.087 4.260 4.340 0.012 0.000 0.208 141 L C 2.575 179.449 176.870 0.008 0.000 1.095 141 L CA 1.242 56.060 54.840 -0.036 0.000 0.770 141 L CB -0.569 41.429 42.059 -0.102 0.000 0.914 141 L HN 0.286 nan 8.230 nan 0.000 0.439 142 S N 0.180 115.882 115.700 0.002 0.000 2.368 142 S HA -0.126 4.351 4.470 0.012 0.000 0.224 142 S C 2.246 176.905 174.600 0.098 0.000 1.029 142 S CA 1.178 59.415 58.200 0.062 0.000 0.988 142 S CB -0.194 63.011 63.200 0.009 0.000 0.838 142 S HN 0.477 nan 8.310 nan 0.000 0.462 143 A N 1.373 124.220 122.820 0.046 0.000 1.908 143 A HA -0.007 4.320 4.320 0.012 0.000 0.218 143 A C 2.290 179.910 177.584 0.060 0.000 1.181 143 A CA 1.874 53.933 52.037 0.036 0.000 0.627 143 A CB -1.347 17.658 19.000 0.009 0.000 0.818 143 A HN 0.532 nan 8.150 nan 0.000 0.445 144 G N -2.002 106.844 108.800 0.077 0.000 2.421 144 G HA2 -0.089 3.878 3.960 0.012 0.000 0.217 144 G HA3 -0.089 3.878 3.960 0.012 0.000 0.217 144 G C 1.366 176.364 174.900 0.164 0.000 1.143 144 G CA 0.927 46.084 45.100 0.094 0.000 0.784 144 G HN 0.405 nan 8.290 nan 0.000 0.541 145 F N 1.007 120.956 119.950 -0.003 0.000 2.134 145 F HA 0.121 4.656 4.527 0.013 0.000 0.299 145 F C 2.245 178.051 175.800 0.011 0.000 1.097 145 F CA 0.723 58.724 58.000 0.002 0.000 1.264 145 F CB -0.266 38.729 39.000 -0.009 0.000 1.001 145 F HN 0.048 nan 8.300 nan 0.000 0.479 146 L N -0.906 120.333 121.223 0.025 0.000 2.240 146 L HA -0.082 4.265 4.340 0.012 0.000 0.211 146 L C 2.332 179.225 176.870 0.039 0.000 1.106 146 L CA 0.545 55.365 54.840 -0.034 0.000 0.793 146 L CB -0.475 41.599 42.059 0.024 0.000 0.927 146 L HN 0.147 nan 8.230 nan 0.000 0.446 147 L N -1.417 119.820 121.223 0.024 0.000 2.056 147 L HA -0.181 4.166 4.340 0.012 0.000 0.207 147 L C 2.353 179.236 176.870 0.021 0.000 1.078 147 L CA 0.853 55.727 54.840 0.055 0.000 0.749 147 L CB -0.044 42.073 42.059 0.096 0.000 0.901 147 L HN -0.006 nan 8.230 nan 0.000 0.433 148 V N 0.230 120.151 119.914 0.011 0.000 2.255 148 V HA -0.357 3.770 4.120 0.012 0.000 0.247 148 V C 2.321 178.342 176.094 -0.122 0.000 1.051 148 V CA 2.297 64.587 62.300 -0.017 0.000 1.018 148 V CB -0.478 31.373 31.823 0.047 0.000 0.641 148 V HN 0.358 nan 8.190 nan 0.000 0.445 149 I N -0.726 119.705 120.570 -0.231 0.000 2.151 149 I HA -0.327 3.850 4.170 0.012 0.000 0.243 149 I C 2.561 178.485 176.117 -0.322 0.000 1.080 149 I CA 1.935 63.044 61.300 -0.319 0.000 1.339 149 I CB -0.661 37.058 38.000 -0.470 0.000 1.039 149 I HN 0.432 nan 8.210 nan 0.000 0.409 150 H N 0.118 118.933 119.070 -0.424 0.000 2.326 150 H HA -0.080 4.483 4.556 0.012 0.000 0.301 150 H C 2.352 177.166 175.328 -0.856 0.000 1.081 150 H CA 1.570 57.236 56.048 -0.636 0.000 1.334 150 H CB -0.328 28.949 29.762 -0.808 0.000 1.385 150 H HN 0.406 nan 8.280 nan 0.000 0.504 151 G N 0.628 109.026 108.800 -0.669 0.000 2.421 151 G HA2 -0.216 3.751 3.960 0.012 0.000 0.216 151 G HA3 -0.216 3.751 3.960 0.012 0.000 0.216 151 G C 1.931 176.773 174.900 -0.098 0.000 1.171 151 G CA 0.952 45.869 45.100 -0.305 0.000 0.775 151 G HN 0.455 nan 8.290 nan 0.000 0.543 152 A N 0.399 123.163 122.820 -0.093 0.000 2.070 152 A HA 0.061 4.389 4.320 0.012 0.000 0.220 152 A C 2.333 179.891 177.584 -0.044 0.000 1.159 152 A CA 2.352 54.365 52.037 -0.039 0.000 0.656 152 A CB -0.583 18.396 19.000 -0.035 0.000 0.800 152 A HN 0.588 nan 8.150 nan 0.000 0.453 153 T N -2.988 111.499 114.554 -0.111 0.000 3.134 153 T HA 0.252 4.609 4.350 0.012 0.000 0.260 153 T C 0.165 174.818 174.700 -0.079 0.000 1.027 153 T CA 0.148 62.189 62.100 -0.099 0.000 0.913 153 T CB -0.441 68.333 68.868 -0.157 0.000 1.046 153 T HN 0.345 nan 8.240 nan 0.000 0.553 154 D N 1.342 121.715 120.400 -0.045 0.000 2.364 154 D HA 0.094 4.742 4.640 0.012 0.000 0.236 154 D C 1.465 177.782 176.300 0.027 0.000 1.221 154 D CA -0.082 53.947 54.000 0.049 0.000 0.891 154 D CB 0.763 41.676 40.800 0.187 0.000 1.190 154 D HN -0.095 nan 8.370 nan 0.000 0.449 155 K N 1.275 121.678 120.400 0.005 0.000 2.209 155 K HA -0.110 4.218 4.320 0.012 0.000 0.204 155 K C 1.090 177.441 176.600 -0.416 0.000 1.048 155 K CA 0.979 57.119 56.287 -0.244 0.000 0.940 155 K CB -0.074 32.179 32.500 -0.412 0.000 0.729 155 K HN 0.514 nan 8.250 nan 0.000 0.451 156 F N 0.014 119.997 119.950 0.056 0.000 2.695 156 F HA 0.248 4.782 4.527 0.013 0.000 0.303 156 F C 0.707 176.536 175.800 0.049 0.000 1.091 156 F CA -0.570 57.459 58.000 0.049 0.000 1.300 156 F CB 0.311 39.338 39.000 0.046 0.000 1.071 156 F HN -0.203 nan 8.300 nan 0.000 0.578 157 A N 1.572 124.485 122.820 0.155 0.000 2.451 157 A HA 0.379 4.706 4.320 0.012 0.000 0.266 157 A C -2.038 175.608 177.584 0.103 0.000 1.119 157 A CA -1.332 50.772 52.037 0.111 0.000 0.786 157 A CB -0.655 18.396 19.000 0.085 0.000 1.061 157 A HN -0.028 nan 8.150 nan 0.000 0.503 158 P HA 0.096 nan 4.420 nan 0.000 0.259 158 P C 0.117 177.589 177.300 0.287 0.000 1.163 158 P CA 0.817 64.025 63.100 0.179 0.000 0.760 158 P CB 0.368 32.148 31.700 0.135 0.000 0.762 159 A N 3.438 126.383 122.820 0.209 0.000 2.477 159 A HA 0.484 4.812 4.320 0.012 0.000 0.246 159 A C 1.552 179.213 177.584 0.128 0.000 1.078 159 A CA 0.705 52.827 52.037 0.142 0.000 0.770 159 A CB -0.547 18.494 19.000 0.068 0.000 1.011 159 A HN 0.852 nan 8.150 nan 0.000 0.494 160 G N 0.541 109.383 108.800 0.070 0.000 2.284 160 G HA2 -0.244 3.723 3.960 0.012 0.000 0.216 160 G HA3 -0.244 3.723 3.960 0.012 0.000 0.216 160 G C 0.566 175.443 174.900 -0.038 0.000 1.009 160 G CA 0.543 45.621 45.100 -0.036 0.000 0.625 160 G HN 0.680 nan 8.290 nan 0.000 0.501 161 F N 2.058 122.068 119.950 0.099 0.000 2.780 161 F HA 0.491 5.019 4.527 0.003 0.000 0.299 161 F C 2.730 178.534 175.800 0.007 0.000 1.146 161 F CA 1.212 59.268 58.000 0.093 0.000 1.428 161 F CB -0.020 39.026 39.000 0.076 0.000 1.115 161 F HN 0.347 nan 8.300 nan 0.000 0.583 162 A N 1.021 123.910 122.820 0.116 0.000 1.908 162 A HA -0.149 4.178 4.320 0.012 0.000 0.218 162 A C -0.171 177.353 177.584 -0.101 0.000 1.181 162 A CA 1.580 53.620 52.037 0.005 0.000 0.627 162 A CB -1.861 17.123 19.000 -0.027 0.000 0.818 162 A HN 0.203 nan 8.150 nan 0.000 0.445 163 P HA -0.158 nan 4.420 nan 0.000 0.216 163 P C 1.323 178.471 177.300 -0.253 0.000 1.153 163 P CA 1.045 63.857 63.100 -0.479 0.000 0.858 163 P CB -0.120 30.720 31.700 -1.433 0.000 0.789 164 I N -0.567 119.928 120.570 -0.126 0.000 2.142 164 I HA -0.274 3.903 4.170 0.012 0.000 0.240 164 I C 2.389 178.566 176.117 0.100 0.000 1.078 164 I CA 1.751 63.111 61.300 0.100 0.000 1.343 164 I CB -0.925 37.224 38.000 0.249 0.000 1.046 164 I HN -0.098 nan 8.210 nan 0.000 0.405 165 A N 0.602 123.477 122.820 0.091 0.000 1.902 165 A HA -0.154 4.174 4.320 0.012 0.000 0.217 165 A C 2.291 179.932 177.584 0.094 0.000 1.181 165 A CA 1.620 53.709 52.037 0.087 0.000 0.623 165 A CB -0.796 18.243 19.000 0.065 0.000 0.818 165 A HN 0.417 nan 8.150 nan 0.000 0.443 166 I N -0.832 119.778 120.570 0.067 0.000 2.333 166 I HA -0.069 4.109 4.170 0.012 0.000 0.246 166 I C 2.712 178.976 176.117 0.245 0.000 1.106 166 I CA 0.845 62.210 61.300 0.109 0.000 1.411 166 I CB -0.616 37.373 38.000 -0.019 0.000 1.082 166 I HN 0.370 nan 8.210 nan 0.000 0.420 167 G N 1.434 110.334 108.800 0.167 0.000 2.459 167 G HA2 -0.201 3.766 3.960 0.012 0.000 0.217 167 G HA3 -0.201 3.766 3.960 0.012 0.000 0.217 167 G C 1.679 176.683 174.900 0.173 0.000 1.183 167 G CA 0.569 45.780 45.100 0.185 0.000 0.776 167 G HN 0.249 nan 8.290 nan 0.000 0.552 168 L N 0.762 122.073 121.223 0.147 0.000 2.191 168 L HA -0.041 4.306 4.340 0.012 0.000 0.212 168 L C 3.327 180.274 176.870 0.128 0.000 1.103 168 L CA 0.755 55.671 54.840 0.127 0.000 0.769 168 L CB -0.380 41.747 42.059 0.113 0.000 0.908 168 L HN 0.332 nan 8.230 nan 0.000 0.438 169 A N -0.159 122.765 122.820 0.174 0.000 2.015 169 A HA -0.145 4.183 4.320 0.012 0.000 0.219 169 A C 2.296 179.932 177.584 0.086 0.000 1.163 169 A CA 1.083 53.229 52.037 0.181 0.000 0.646 169 A CB -0.400 18.790 19.000 0.318 0.000 0.806 169 A HN 0.355 nan 8.150 nan 0.000 0.448 170 L N -0.719 120.551 121.223 0.079 0.000 2.072 170 L HA -0.127 4.220 4.340 0.012 0.000 0.205 170 L C 2.673 179.595 176.870 0.087 0.000 1.079 170 L CA 1.956 56.757 54.840 -0.066 0.000 0.752 170 L CB -0.742 41.319 42.059 0.003 0.000 0.906 170 L HN 0.394 nan 8.230 nan 0.000 0.436 171 T N 0.612 115.219 114.554 0.088 0.000 2.635 171 T HA -0.272 4.086 4.350 0.012 0.000 0.267 171 T C 1.734 176.483 174.700 0.081 0.000 1.040 171 T CA 1.947 64.098 62.100 0.085 0.000 1.156 171 T CB -0.418 68.497 68.868 0.077 0.000 0.863 171 T HN 0.211 nan 8.240 nan 0.000 0.430 172 L N 1.033 122.291 121.223 0.058 0.000 1.989 172 L HA -0.003 4.344 4.340 0.012 0.000 0.211 172 L C 2.244 179.111 176.870 -0.004 0.000 1.071 172 L CA 1.572 56.433 54.840 0.036 0.000 0.749 172 L CB -0.837 41.247 42.059 0.041 0.000 0.890 172 L HN 0.276 nan 8.230 nan 0.000 0.431 173 I N -0.639 119.903 120.570 -0.047 0.000 2.145 173 I HA -0.402 3.775 4.170 0.012 0.000 0.244 173 I C 2.405 178.392 176.117 -0.218 0.000 1.075 173 I CA 1.828 63.035 61.300 -0.154 0.000 1.332 173 I CB -0.450 37.388 38.000 -0.269 0.000 1.033 173 I HN 0.432 nan 8.210 nan 0.000 0.410 174 H N 0.016 118.970 119.070 -0.194 0.000 2.423 174 H HA -0.055 4.508 4.556 0.012 0.000 0.297 174 H C 2.135 177.381 175.328 -0.137 0.000 1.075 174 H CA 1.151 57.072 56.048 -0.212 0.000 1.342 174 H CB -0.104 29.532 29.762 -0.209 0.000 1.395 174 H HN 0.234 nan 8.280 nan 0.000 0.530 175 L N -0.257 120.992 121.223 0.043 0.000 2.191 175 L HA -0.149 4.198 4.340 0.012 0.000 0.212 175 L C 1.759 178.627 176.870 -0.004 0.000 1.103 175 L CA 1.011 55.874 54.840 0.037 0.000 0.769 175 L CB -0.258 41.832 42.059 0.052 0.000 0.908 175 L HN 0.319 nan 8.230 nan 0.000 0.438 176 I N -1.096 119.442 120.570 -0.052 0.000 2.339 176 I HA -0.156 4.022 4.170 0.012 0.000 0.245 176 I C 2.332 178.371 176.117 -0.130 0.000 1.096 176 I CA 1.406 62.661 61.300 -0.075 0.000 1.408 176 I CB -0.166 37.783 38.000 -0.084 0.000 1.092 176 I HN 0.233 nan 8.210 nan 0.000 0.423 177 S N -0.282 115.301 115.700 -0.194 0.000 2.539 177 S HA 0.262 4.739 4.470 0.012 0.000 0.221 177 S C 1.715 176.150 174.600 -0.275 0.000 0.987 177 S CA -0.345 57.712 58.200 -0.238 0.000 0.929 177 S CB -0.276 62.775 63.200 -0.248 0.000 0.832 177 S HN 0.280 nan 8.310 nan 0.000 0.492 178 I N 2.427 122.804 120.570 -0.322 0.000 2.163 178 I HA -0.057 4.120 4.170 0.012 0.000 0.243 178 I C -0.986 174.896 176.117 -0.392 0.000 1.085 178 I CA 1.058 62.085 61.300 -0.455 0.000 1.347 178 I CB -1.046 36.507 38.000 -0.744 0.000 1.044 178 I HN 0.243 nan 8.210 nan 0.000 0.408 179 P HA -0.106 nan 4.420 nan 0.000 0.223 179 P C 1.521 178.845 177.300 0.040 0.000 1.144 179 P CA 1.048 64.151 63.100 0.005 0.000 0.783 179 P CB 0.091 31.880 31.700 0.148 0.000 0.771 180 V N -1.247 118.578 119.914 -0.147 0.000 2.521 180 V HA -0.029 4.099 4.120 0.012 0.000 0.239 180 V C 1.915 178.010 176.094 0.001 0.000 1.053 180 V CA 2.242 64.421 62.300 -0.203 0.000 1.073 180 V CB -1.031 30.521 31.823 -0.452 0.000 0.746 180 V HN 0.203 nan 8.190 nan 0.000 0.476 181 T N -4.799 109.744 114.554 -0.018 0.000 3.058 181 T HA 0.243 4.600 4.350 0.012 0.000 0.278 181 T C 0.724 175.396 174.700 -0.047 0.000 0.974 181 T CA 0.362 62.515 62.100 0.089 0.000 0.893 181 T CB 0.118 69.162 68.868 0.292 0.000 1.138 181 T HN 0.230 nan 8.240 nan 0.000 0.529 182 N N -0.015 118.607 118.700 -0.130 0.000 2.936 182 N HA -0.193 4.554 4.740 0.012 0.000 0.236 182 N C 0.072 175.402 175.510 -0.300 0.000 0.930 182 N CA 0.873 53.802 53.050 -0.202 0.000 0.966 182 N CB -2.106 36.318 38.487 -0.105 0.000 1.090 182 N HN 0.980 nan 8.380 nan 0.000 0.592 183 C N -0.766 118.337 119.300 -0.328 0.000 1.632 183 C HA -0.109 4.358 4.460 0.012 0.000 0.231 183 C C 1.633 176.337 174.990 -0.476 0.000 0.744 183 C CA 0.816 59.534 59.018 -0.501 0.000 3.239 183 C CB -1.461 25.714 27.740 -0.941 0.000 1.832 183 C HN 0.671 nan 8.230 nan 0.000 0.254 184 S N 3.152 118.669 115.700 -0.305 0.000 2.583 184 S HA 0.171 4.648 4.470 0.012 0.000 0.203 184 S C 1.852 176.323 174.600 -0.216 0.000 0.952 184 S CA 1.844 59.910 58.200 -0.224 0.000 0.887 184 S CB -0.287 62.895 63.200 -0.028 0.000 0.857 184 S HN 2.526 nan 8.310 nan 0.000 0.611 185 V N 0.837 120.656 119.914 -0.159 0.000 1.966 185 V HA -0.196 3.931 4.120 0.012 0.000 0.083 185 V C -0.381 175.670 176.094 -0.072 0.000 0.456 185 V CA 1.714 63.933 62.300 -0.135 0.000 1.395 185 V CB -2.770 28.909 31.823 -0.241 0.000 1.651 185 V HN 0.679 nan 8.190 nan 0.000 0.871 186 N N -0.504 118.141 118.700 -0.091 0.000 2.699 186 N HA 0.408 5.155 4.740 0.012 0.000 0.271 186 N C -1.736 173.650 175.510 -0.206 0.000 1.216 186 N CA -1.206 51.795 53.050 -0.083 0.000 0.844 186 N CB 2.134 40.625 38.487 0.007 0.000 1.462 186 N HN 0.036 nan 8.380 nan 0.000 0.555 187 P HA -0.124 nan 4.420 nan 0.000 0.217 187 P C 0.950 177.802 177.300 -0.746 0.000 1.151 187 P CA 1.690 64.221 63.100 -0.947 0.000 0.849 187 P CB 0.368 31.097 31.700 -1.617 0.000 0.787 188 A N -0.819 121.770 122.820 -0.384 0.000 2.014 188 A HA -0.147 4.181 4.320 0.012 0.000 0.218 188 A C 2.362 179.962 177.584 0.027 0.000 1.163 188 A CA 0.999 52.993 52.037 -0.071 0.000 0.652 188 A CB -0.820 18.204 19.000 0.039 0.000 0.808 188 A HN -0.003 nan 8.150 nan 0.000 0.449 189 R N 0.058 120.558 120.500 -0.000 0.000 2.062 189 R HA -0.009 4.339 4.340 0.012 0.000 0.226 189 R C 1.966 178.286 176.300 0.033 0.000 1.125 189 R CA 1.696 57.830 56.100 0.056 0.000 0.966 189 R CB -0.567 29.788 30.300 0.092 0.000 0.861 189 R HN 0.425 nan 8.270 nan 0.000 0.433 190 S N 0.239 115.917 115.700 -0.037 0.000 2.419 190 S HA -0.079 4.398 4.470 0.012 0.000 0.233 190 S C 1.730 176.373 174.600 0.072 0.000 1.016 190 S CA 1.764 59.938 58.200 -0.044 0.000 0.974 190 S CB -0.108 63.028 63.200 -0.107 0.000 0.786 190 S HN 0.477 nan 8.310 nan 0.000 0.492 191 T N 2.147 116.785 114.554 0.141 0.000 2.851 191 T HA 0.089 4.446 4.350 0.012 0.000 0.262 191 T C 2.218 177.045 174.700 0.212 0.000 1.043 191 T CA 0.947 63.199 62.100 0.253 0.000 1.140 191 T CB -0.471 68.648 68.868 0.418 0.000 0.872 191 T HN 0.433 nan 8.240 nan 0.000 0.446 192 A N 1.875 124.819 122.820 0.206 0.000 1.873 192 A HA -0.137 4.190 4.320 0.012 0.000 0.218 192 A C 2.631 180.444 177.584 0.382 0.000 1.193 192 A CA 2.356 54.552 52.037 0.265 0.000 0.629 192 A CB -1.152 17.971 19.000 0.205 0.000 0.826 192 A HN 0.504 nan 8.150 nan 0.000 0.447 193 V N -3.034 117.064 119.914 0.306 0.000 2.788 193 V HA 0.219 4.346 4.120 0.012 0.000 0.251 193 V C 2.510 178.787 176.094 0.305 0.000 1.068 193 V CA 1.296 63.857 62.300 0.435 0.000 1.090 193 V CB -1.241 30.714 31.823 0.219 0.000 0.710 193 V HN 0.529 nan 8.190 nan 0.000 0.467 194 A N 1.169 124.072 122.820 0.139 0.000 1.902 194 A HA -0.062 4.266 4.320 0.012 0.000 0.217 194 A C 2.172 179.743 177.584 -0.023 0.000 1.181 194 A CA 2.094 54.144 52.037 0.020 0.000 0.623 194 A CB -0.681 18.354 19.000 0.059 0.000 0.818 194 A HN 0.542 nan 8.150 nan 0.000 0.443 195 I N -1.802 118.763 120.570 -0.008 0.000 2.151 195 I HA -0.291 3.886 4.170 0.012 0.000 0.243 195 I C 2.181 178.058 176.117 -0.399 0.000 1.080 195 I CA 1.646 62.815 61.300 -0.218 0.000 1.339 195 I CB -0.336 37.485 38.000 -0.299 0.000 1.039 195 I HN 0.338 nan 8.210 nan 0.000 0.409 196 F N -0.354 119.503 119.950 -0.156 0.000 2.335 196 F HA -0.080 4.454 4.527 0.012 0.000 0.296 196 F C 2.599 178.190 175.800 -0.349 0.000 1.091 196 F CA 0.692 58.467 58.000 -0.376 0.000 1.399 196 F CB -0.461 38.178 39.000 -0.600 0.000 1.067 196 F HN 0.037 nan 8.300 nan 0.000 0.520 197 Q N 0.734 120.500 119.800 -0.057 0.000 2.030 197 Q HA -0.112 4.236 4.340 0.012 0.000 0.204 197 Q C 2.207 178.072 176.000 -0.226 0.000 0.986 197 Q CA 2.022 57.730 55.803 -0.159 0.000 0.843 197 Q CB -0.609 27.965 28.738 -0.273 0.000 0.904 197 Q HN 0.521 nan 8.270 nan 0.000 0.420 198 G N -1.582 107.084 108.800 -0.224 0.000 2.454 198 G HA2 -0.325 3.642 3.960 0.012 0.000 0.225 198 G HA3 -0.325 3.642 3.960 0.012 0.000 0.225 198 G C 0.891 175.692 174.900 -0.165 0.000 1.138 198 G CA 0.878 45.864 45.100 -0.190 0.000 0.667 198 G HN 0.729 nan 8.290 nan 0.000 0.512 199 G N 0.249 108.920 108.800 -0.215 0.000 2.535 199 G HA2 0.283 4.251 3.960 0.012 0.000 0.210 199 G HA3 0.283 4.251 3.960 0.012 0.000 0.210 199 G C 1.562 176.391 174.900 -0.120 0.000 1.593 199 G CA 1.300 46.314 45.100 -0.144 0.000 0.948 199 G HN 0.938 nan 8.290 nan 0.000 0.476 200 W N 0.891 122.097 121.300 -0.158 0.000 2.467 200 W HA 0.280 4.947 4.660 0.012 0.000 0.275 200 W C 2.087 178.505 176.519 -0.169 0.000 1.239 200 W CA 0.889 58.066 57.345 -0.280 0.000 1.266 200 W CB -0.738 28.216 29.460 -0.843 0.000 1.112 200 W HN 0.322 nan 8.180 nan 0.000 0.576 201 A N 1.597 124.193 122.820 -0.374 0.000 1.930 201 A HA -0.102 4.225 4.320 0.012 0.000 0.217 201 A C 2.050 179.657 177.584 0.038 0.000 1.175 201 A CA 1.357 53.285 52.037 -0.182 0.000 0.627 201 A CB -0.869 17.841 19.000 -0.483 0.000 0.815 201 A HN 0.222 nan 8.150 nan 0.000 0.443 202 L N -0.202 121.011 121.223 -0.016 0.000 2.478 202 L HA 0.036 4.383 4.340 0.012 0.000 0.223 202 L C 1.767 178.728 176.870 0.151 0.000 1.140 202 L CA 1.413 56.289 54.840 0.061 0.000 0.842 202 L CB -0.402 41.649 42.059 -0.014 0.000 0.953 202 L HN 0.460 nan 8.230 nan 0.000 0.452 203 E N -1.736 118.572 120.200 0.179 0.000 2.431 203 E HA 0.003 4.360 4.350 0.012 0.000 0.200 203 E C 1.254 178.106 176.600 0.420 0.000 0.995 203 E CA 0.092 56.639 56.400 0.245 0.000 0.915 203 E CB 0.368 30.175 29.700 0.178 0.000 0.930 203 E HN 0.551 nan 8.360 nan 0.000 0.496 204 Q N 0.302 120.347 119.800 0.407 0.000 2.247 204 Q HA 0.195 4.542 4.340 0.012 0.000 0.211 204 Q C 1.887 178.149 176.000 0.436 0.000 0.861 204 Q CA -0.243 55.827 55.803 0.445 0.000 0.949 204 Q CB 0.740 29.635 28.738 0.262 0.000 1.115 204 Q HN 0.228 nan 8.270 nan 0.000 0.507 205 L N 1.302 122.813 121.223 0.480 0.000 1.989 205 L HA -0.216 4.131 4.340 0.012 0.000 0.211 205 L C 2.324 179.499 176.870 0.508 0.000 1.071 205 L CA 1.870 57.016 54.840 0.509 0.000 0.749 205 L CB -0.590 41.727 42.059 0.431 0.000 0.890 205 L HN 0.611 nan 8.230 nan 0.000 0.431 206 W N -0.327 121.224 121.300 0.417 0.000 2.290 206 W HA -0.369 4.299 4.660 0.013 0.000 0.311 206 W C 2.193 178.926 176.519 0.357 0.000 1.238 206 W CA 1.292 58.836 57.345 0.333 0.000 1.255 206 W CB -1.966 27.623 29.460 0.215 0.000 1.145 206 W HN 0.202 nan 8.180 nan 0.000 0.506 207 F N 1.236 120.387 119.950 -1.330 0.000 2.171 207 F HA -0.125 4.410 4.527 0.012 0.000 0.300 207 F C 1.828 177.167 175.800 -0.769 0.000 1.090 207 F CA 1.844 58.929 58.000 -1.524 0.000 1.293 207 F CB -0.793 37.191 39.000 -1.692 0.000 1.013 207 F HN -0.261 nan 8.300 nan 0.000 0.486 208 F N -2.021 117.909 119.950 -0.032 0.000 2.773 208 F HA 0.074 4.608 4.527 0.012 0.000 0.304 208 F C 0.986 176.720 175.800 -0.110 0.000 1.129 208 F CA -0.038 57.935 58.000 -0.045 0.000 1.378 208 F CB -0.761 38.278 39.000 0.064 0.000 1.095 208 F HN 0.008 nan 8.300 nan 0.000 0.565 209 W N -1.607 119.715 121.300 0.036 0.000 2.728 209 W HA 0.093 4.760 4.660 0.013 0.000 0.270 209 W C 2.126 178.621 176.519 -0.041 0.000 1.150 209 W CA 0.601 57.972 57.345 0.044 0.000 1.518 209 W CB -0.625 28.896 29.460 0.103 0.000 1.069 209 W HN -0.356 nan 8.180 nan 0.000 0.590 210 V N 0.155 120.134 119.914 0.109 0.000 2.261 210 V HA -0.284 3.843 4.120 0.012 0.000 0.246 210 V C 1.789 177.780 176.094 -0.171 0.000 1.047 210 V CA 1.867 64.159 62.300 -0.013 0.000 1.015 210 V CB -1.121 30.698 31.823 -0.007 0.000 0.642 210 V HN -0.004 nan 8.190 nan 0.000 0.446 211 V N 0.072 119.730 119.914 -0.427 0.000 2.346 211 V HA -0.070 4.057 4.120 0.012 0.000 0.244 211 V C -0.007 175.943 176.094 -0.241 0.000 1.037 211 V CA 1.945 63.972 62.300 -0.456 0.000 1.029 211 V CB -1.854 29.441 31.823 -0.880 0.000 0.663 211 V HN 0.518 nan 8.190 nan 0.000 0.454 212 P HA -0.099 nan 4.420 nan 0.000 0.217 212 P C 1.823 179.102 177.300 -0.035 0.000 1.150 212 P CA 1.485 64.531 63.100 -0.089 0.000 0.832 212 P CB 0.001 31.653 31.700 -0.079 0.000 0.787 213 I N -1.120 119.440 120.570 -0.016 0.000 2.179 213 I HA -0.200 3.978 4.170 0.012 0.000 0.242 213 I C 2.187 178.332 176.117 0.047 0.000 1.088 213 I CA 1.323 62.650 61.300 0.045 0.000 1.357 213 I CB -0.747 37.315 38.000 0.103 0.000 1.051 213 I HN -0.197 nan 8.210 nan 0.000 0.409 214 V N 0.967 120.889 119.914 0.014 0.000 2.392 214 V HA -0.230 3.898 4.120 0.012 0.000 0.249 214 V C 2.474 178.568 176.094 -0.000 0.000 1.059 214 V CA 2.196 64.502 62.300 0.011 0.000 1.051 214 V CB -1.347 30.463 31.823 -0.022 0.000 0.658 214 V HN 0.599 nan 8.190 nan 0.000 0.455 215 G N -0.243 108.543 108.800 -0.023 0.000 2.396 215 G HA2 -0.052 3.915 3.960 0.012 0.000 0.214 215 G HA3 -0.052 3.915 3.960 0.012 0.000 0.214 215 G C 1.640 176.547 174.900 0.012 0.000 1.166 215 G CA 0.728 45.819 45.100 -0.016 0.000 0.793 215 G HN 0.562 nan 8.290 nan 0.000 0.533 216 G N 1.196 110.013 108.800 0.030 0.000 2.442 216 G HA2 -0.209 3.758 3.960 0.012 0.000 0.219 216 G HA3 -0.209 3.758 3.960 0.012 0.000 0.219 216 G C 1.745 176.673 174.900 0.046 0.000 1.141 216 G CA 0.844 45.973 45.100 0.048 0.000 0.763 216 G HN 0.440 nan 8.290 nan 0.000 0.554 217 I N 0.348 120.953 120.570 0.058 0.000 2.202 217 I HA -0.119 4.058 4.170 0.012 0.000 0.242 217 I C 2.648 178.765 176.117 0.001 0.000 1.091 217 I CA 0.788 62.123 61.300 0.058 0.000 1.368 217 I CB -0.197 37.867 38.000 0.107 0.000 1.058 217 I HN 0.139 nan 8.210 nan 0.000 0.410 218 I N 0.733 121.301 120.570 -0.003 0.000 2.335 218 I HA -0.236 3.942 4.170 0.012 0.000 0.251 218 I C 2.564 178.658 176.117 -0.039 0.000 1.129 218 I CA 1.599 62.886 61.300 -0.021 0.000 1.402 218 I CB -0.683 37.308 38.000 -0.015 0.000 1.069 218 I HN 0.279 nan 8.210 nan 0.000 0.424 219 G N 0.134 108.913 108.800 -0.035 0.000 2.394 219 G HA2 -0.136 3.832 3.960 0.012 0.000 0.215 219 G HA3 -0.136 3.832 3.960 0.012 0.000 0.215 219 G C 1.720 176.517 174.900 -0.171 0.000 1.165 219 G CA 0.686 45.754 45.100 -0.054 0.000 0.784 219 G HN 0.477 nan 8.290 nan 0.000 0.535 220 G N 0.745 109.412 108.800 -0.222 0.000 2.422 220 G HA2 -0.111 3.856 3.960 0.012 0.000 0.218 220 G HA3 -0.111 3.856 3.960 0.012 0.000 0.218 220 G C 1.780 176.503 174.900 -0.294 0.000 1.146 220 G CA 0.609 45.430 45.100 -0.465 0.000 0.769 220 G HN 0.404 nan 8.290 nan 0.000 0.547 221 L N -0.132 120.996 121.223 -0.159 0.000 2.072 221 L HA 0.071 4.418 4.340 0.012 0.000 0.205 221 L C 2.843 179.651 176.870 -0.102 0.000 1.079 221 L CA 0.534 55.302 54.840 -0.120 0.000 0.752 221 L CB -0.355 41.652 42.059 -0.087 0.000 0.906 221 L HN 0.175 nan 8.230 nan 0.000 0.436 222 I N -1.138 119.380 120.570 -0.087 0.000 2.163 222 I HA -0.385 3.793 4.170 0.012 0.000 0.243 222 I C 2.557 178.619 176.117 -0.093 0.000 1.085 222 I CA 1.719 62.974 61.300 -0.074 0.000 1.347 222 I CB -0.302 37.669 38.000 -0.047 0.000 1.044 222 I HN 0.170 nan 8.210 nan 0.000 0.408 223 Y N 1.255 121.445 120.300 -0.185 0.000 2.114 223 Y HA -0.289 4.267 4.550 0.011 0.000 0.284 223 Y C 2.852 178.679 175.900 -0.122 0.000 1.143 223 Y CA 1.857 59.859 58.100 -0.164 0.000 1.135 223 Y CB -0.256 38.058 38.460 -0.242 0.000 0.980 223 Y HN -0.026 nan 8.280 nan 0.000 0.499 224 R N -0.539 119.966 120.500 0.008 0.000 2.096 224 R HA -0.153 4.194 4.340 0.012 0.000 0.235 224 R C 2.032 178.297 176.300 -0.059 0.000 1.127 224 R CA 2.097 58.201 56.100 0.008 0.000 0.968 224 R CB -0.427 29.856 30.300 -0.029 0.000 0.861 224 R HN 0.543 nan 8.270 nan 0.000 0.440 225 T N -2.663 111.838 114.554 -0.089 0.000 3.039 225 T HA 0.112 4.469 4.350 0.012 0.000 0.250 225 T C 1.839 176.479 174.700 -0.100 0.000 1.052 225 T CA 0.264 62.313 62.100 -0.084 0.000 1.125 225 T CB 0.086 68.910 68.868 -0.073 0.000 0.908 225 T HN 0.209 nan 8.240 nan 0.000 0.473 226 L N -0.574 120.568 121.223 -0.135 0.000 2.467 226 L HA 0.459 4.806 4.340 0.012 0.000 0.213 226 L C 2.394 179.143 176.870 -0.201 0.000 1.053 226 L CA 0.194 54.950 54.840 -0.141 0.000 0.847 226 L CB -0.219 41.768 42.059 -0.120 0.000 1.075 226 L HN 0.111 nan 8.230 nan 0.000 0.479 227 L N -0.460 120.561 121.223 -0.338 0.000 2.357 227 L HA 0.066 4.413 4.340 0.012 0.000 0.211 227 L C 2.411 178.987 176.870 -0.491 0.000 1.075 227 L CA 0.562 55.100 54.840 -0.503 0.000 0.830 227 L CB -0.051 41.504 42.059 -0.841 0.000 0.996 227 L HN 0.228 nan 8.230 nan 0.000 0.467 228 E N 0.942 120.892 120.200 -0.417 0.000 2.072 228 E HA -0.165 4.193 4.350 0.012 0.000 0.191 228 E C 1.016 177.602 176.600 -0.023 0.000 0.985 228 E CA 0.632 56.959 56.400 -0.122 0.000 0.801 228 E CB 0.378 30.121 29.700 0.072 0.000 0.750 228 E HN 0.148 nan 8.360 nan 0.000 0.452 229 K N 0.126 120.495 120.400 -0.051 0.000 2.219 229 K HA 0.087 4.415 4.320 0.012 0.000 0.258 229 K C -0.895 175.661 176.600 -0.073 0.000 1.008 229 K CA -0.126 56.140 56.287 -0.036 0.000 0.928 229 K CB 0.536 33.013 32.500 -0.037 0.000 0.983 229 K HN -0.157 nan 8.250 nan 0.000 0.484 230 R N 1.044 121.494 120.500 -0.083 0.000 2.038 230 R HA 0.021 4.368 4.340 0.012 0.000 0.348 230 R C -0.899 175.363 176.300 -0.063 0.000 1.006 230 R CA 1.133 57.180 56.100 -0.087 0.000 0.526 230 R CB -2.374 27.892 30.300 -0.057 0.000 1.795 230 R HN 1.174 nan 8.270 nan 0.000 0.419 231 D N 0.000 120.354 120.400 -0.076 0.000 6.856 231 D HA 0.000 4.647 4.640 0.012 0.000 0.175 231 D CA 0.000 53.967 54.000 -0.055 0.000 0.868 231 D CB 0.000 40.773 40.800 -0.045 0.000 0.688 231 D HN 0.000 nan 8.370 nan 0.000 0.683