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 2zdy_1_A DATA FIRST_RESID 19 DATA SEQUENCE PVPREVEHFS RYSPSPLSMK QLLDFGSXXX CERTSFAFLR QELPVRLANI DATA SEQUENCE LKEIDILPTQ LVNTSSVQLV KSWYIQSLMD LVEFHEKSPD DQKALSDFVD DATA SEQUENCE TLIKVRNRHH NVVPTMAQGI IEYKXXXTVD PVTNQNLQYF LDRFYMNRIS DATA SEQUENCE TRMLMNQHIL IFSDSQTGNP SHIGSIDPNC DVVAVVQDAF ECSRMLCDQY DATA SEQUENCE YLSSPELKLT QVNGKFPDQP IHIVYVPSHL HHMLFELFKN AMRATVEHQE DATA SEQUENCE NQPSLTPIEV IVVLGKEDLT IKISDRGGGV PLRIIDRLFS YTYSTAPTPX DATA SEQUENCE XXXXXXXPLA GFGYGLPISR LYAKYFQGDL NLYSLSGYGT DAIIYLKALS DATA SEQUENCE SESIEKLPVF NKSAFKHY 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 19 P HA 0.000 nan 4.420 nan 0.000 0.216 19 P C 0.000 177.289 177.300 -0.018 0.000 1.155 19 P CA 0.000 63.087 63.100 -0.022 0.000 0.800 19 P CB 0.000 31.692 31.700 -0.013 0.000 0.726 20 V N 2.026 121.936 119.914 -0.007 0.000 2.482 20 V HA 0.476 4.602 4.120 0.010 0.000 0.295 20 V C -2.344 173.763 176.094 0.021 0.000 1.026 20 V CA -0.997 61.305 62.300 0.004 0.000 0.856 20 V CB 1.351 33.172 31.823 -0.002 0.000 1.001 20 V HN 0.459 nan 8.190 nan 0.000 0.424 21 P HA 0.286 nan 4.420 nan 0.000 0.269 21 P C 0.711 178.049 177.300 0.064 0.000 1.215 21 P CA -0.326 62.801 63.100 0.045 0.000 0.780 21 P CB 1.181 32.912 31.700 0.053 0.000 0.898 22 R N 0.934 121.469 120.500 0.059 0.000 2.105 22 R HA -0.137 4.209 4.340 0.010 0.000 0.239 22 R C 1.990 178.362 176.300 0.120 0.000 1.135 22 R CA 1.471 57.611 56.100 0.065 0.000 0.967 22 R CB -0.097 30.225 30.300 0.036 0.000 0.861 22 R HN 0.625 nan 8.270 nan 0.000 0.442 23 E N 0.448 120.741 120.200 0.156 0.000 2.208 23 E HA -0.095 4.261 4.350 0.010 0.000 0.193 23 E C 2.026 178.855 176.600 0.381 0.000 0.988 23 E CA 0.860 57.439 56.400 0.298 0.000 0.828 23 E CB -0.319 29.551 29.700 0.283 0.000 0.763 23 E HN 0.160 nan 8.360 nan 0.000 0.478 24 V N 2.050 122.100 119.914 0.226 0.000 2.270 24 V HA -0.193 3.933 4.120 0.010 0.000 0.245 24 V C 2.502 178.696 176.094 0.167 0.000 1.043 24 V CA 1.806 64.219 62.300 0.189 0.000 1.014 24 V CB -0.436 31.452 31.823 0.108 0.000 0.645 24 V HN 0.139 nan 8.190 nan 0.000 0.447 25 E N -0.067 120.208 120.200 0.125 0.000 2.097 25 E HA -0.289 4.067 4.350 0.010 0.000 0.196 25 E C 2.158 178.820 176.600 0.105 0.000 1.000 25 E CA 2.166 58.622 56.400 0.094 0.000 0.804 25 E CB -0.345 29.397 29.700 0.071 0.000 0.740 25 E HN 0.827 nan 8.360 nan 0.000 0.454 26 H N -0.889 118.196 119.070 0.024 0.000 2.299 26 H HA -0.065 4.497 4.556 0.009 0.000 0.302 26 H C 1.819 177.118 175.328 -0.047 0.000 1.078 26 H CA 1.887 57.884 56.048 -0.084 0.000 1.323 26 H CB -0.592 29.040 29.762 -0.218 0.000 1.381 26 H HN 0.081 nan 8.280 nan 0.000 0.498 27 F N 0.607 120.529 119.950 -0.047 0.000 2.502 27 F HA -0.045 4.488 4.527 0.010 0.000 0.298 27 F C 2.657 178.518 175.800 0.102 0.000 1.111 27 F CA 1.014 59.020 58.000 0.009 0.000 1.445 27 F CB -0.304 38.725 39.000 0.048 0.000 1.081 27 F HN 0.331 nan 8.300 nan 0.000 0.558 28 S N -0.034 115.784 115.700 0.196 0.000 2.561 28 S HA -0.057 4.419 4.470 0.010 0.000 0.225 28 S C 1.773 176.445 174.600 0.121 0.000 0.977 28 S CA 0.182 58.483 58.200 0.169 0.000 0.926 28 S CB -0.436 62.847 63.200 0.139 0.000 0.769 28 S HN 0.392 nan 8.310 nan 0.000 0.533 29 R N -0.489 120.002 120.500 -0.016 0.000 2.276 29 R HA 0.179 4.524 4.340 0.010 0.000 0.203 29 R C -0.357 175.799 176.300 -0.239 0.000 1.017 29 R CA 0.306 56.309 56.100 -0.161 0.000 1.010 29 R CB -0.102 30.003 30.300 -0.324 0.000 0.900 29 R HN 0.491 nan 8.270 nan 0.000 0.469 30 Y N 0.281 120.566 120.300 -0.025 0.000 2.335 30 Y HA 0.166 4.722 4.550 0.009 0.000 0.323 30 Y C 0.767 176.691 175.900 0.040 0.000 1.224 30 Y CA -0.482 57.618 58.100 0.001 0.000 1.241 30 Y CB 1.231 39.692 38.460 0.002 0.000 1.235 30 Y HN -0.209 nan 8.280 nan 0.000 0.492 31 S N 4.441 120.264 115.700 0.204 0.000 2.545 31 S HA 0.273 4.749 4.470 0.010 0.000 0.275 31 S C -2.355 172.333 174.600 0.146 0.000 1.299 31 S CA -1.319 56.971 58.200 0.150 0.000 1.048 31 S CB 0.419 63.688 63.200 0.116 0.000 0.938 31 S HN 0.358 nan 8.310 nan 0.000 0.496 32 P HA 0.099 nan 4.420 nan 0.000 0.269 32 P C -0.986 176.382 177.300 0.113 0.000 1.217 32 P CA -0.272 62.883 63.100 0.090 0.000 0.783 32 P CB 0.359 32.105 31.700 0.077 0.000 0.898 33 S N 2.370 118.155 115.700 0.141 0.000 2.498 33 S HA 0.416 4.892 4.470 0.010 0.000 0.324 33 S C -2.421 172.307 174.600 0.214 0.000 1.071 33 S CA -1.186 57.130 58.200 0.193 0.000 1.113 33 S CB 0.581 63.951 63.200 0.283 0.000 0.976 33 S HN 0.340 nan 8.310 nan 0.000 0.462 34 P HA 0.277 nan 4.420 nan 0.000 0.271 34 P C -0.928 176.448 177.300 0.127 0.000 1.226 34 P CA -0.504 62.672 63.100 0.127 0.000 0.765 34 P CB 0.367 32.118 31.700 0.084 0.000 0.835 35 L N 2.526 123.832 121.223 0.139 0.000 2.344 35 L HA 0.462 4.808 4.340 0.010 0.000 0.272 35 L C 0.822 177.763 176.870 0.118 0.000 1.035 35 L CA -0.087 54.818 54.840 0.107 0.000 0.807 35 L CB 1.196 43.330 42.059 0.125 0.000 1.237 35 L HN 0.399 nan 8.230 nan 0.000 0.442 36 S N 1.511 117.250 115.700 0.065 0.000 2.672 36 S HA 0.315 4.791 4.470 0.010 0.000 0.276 36 S C 1.028 175.602 174.600 -0.044 0.000 1.207 36 S CA -0.573 57.650 58.200 0.040 0.000 1.002 36 S CB 0.763 63.959 63.200 -0.006 0.000 0.998 36 S HN 0.656 nan 8.310 nan 0.000 0.542 37 M N 1.274 120.739 119.600 -0.226 0.000 2.202 37 M HA -0.081 4.405 4.480 0.010 0.000 0.262 37 M C 2.081 178.234 176.300 -0.246 0.000 1.063 37 M CA 1.810 56.873 55.300 -0.396 0.000 1.097 37 M CB -0.440 31.773 32.600 -0.645 0.000 1.382 37 M HN 0.911 nan 8.290 nan 0.000 0.413 38 K N -0.454 119.844 120.400 -0.169 0.000 2.026 38 K HA -0.207 4.119 4.320 0.010 0.000 0.208 38 K C 1.926 178.453 176.600 -0.122 0.000 1.048 38 K CA 1.879 58.090 56.287 -0.127 0.000 0.929 38 K CB -0.133 32.319 32.500 -0.081 0.000 0.713 38 K HN 0.494 nan 8.250 nan 0.000 0.439 39 Q N 0.285 120.029 119.800 -0.095 0.000 2.124 39 Q HA -0.127 4.218 4.340 0.010 0.000 0.202 39 Q C 2.176 178.075 176.000 -0.167 0.000 0.977 39 Q CA 1.395 57.153 55.803 -0.076 0.000 0.850 39 Q CB -0.028 28.688 28.738 -0.036 0.000 0.901 39 Q HN 0.337 nan 8.270 nan 0.000 0.429 40 L N 0.135 121.216 121.223 -0.238 0.000 2.056 40 L HA -0.173 4.172 4.340 0.010 0.000 0.207 40 L C 2.277 178.758 176.870 -0.648 0.000 1.078 40 L CA 0.710 55.252 54.840 -0.496 0.000 0.749 40 L CB -0.286 41.621 42.059 -0.254 0.000 0.901 40 L HN 0.290 nan 8.230 nan 0.000 0.433 41 L N -0.274 120.724 121.223 -0.375 0.000 2.042 41 L HA -0.288 4.058 4.340 0.010 0.000 0.210 41 L C 2.161 178.867 176.870 -0.274 0.000 1.076 41 L CA 1.478 56.139 54.840 -0.298 0.000 0.749 41 L CB -0.434 41.505 42.059 -0.201 0.000 0.893 41 L HN 0.352 nan 8.230 nan 0.000 0.432 42 D N -0.256 120.015 120.400 -0.216 0.000 2.144 42 D HA -0.173 4.472 4.640 0.010 0.000 0.200 42 D C 1.597 177.909 176.300 0.020 0.000 0.978 42 D CA 1.082 55.035 54.000 -0.079 0.000 0.833 42 D CB -0.158 40.627 40.800 -0.026 0.000 0.961 42 D HN 0.437 nan 8.370 nan 0.000 0.470 43 F N -0.792 119.167 119.950 0.015 0.000 2.725 43 F HA 0.428 4.961 4.527 0.009 0.000 0.303 43 F C 1.564 177.397 175.800 0.055 0.000 1.167 43 F CA -0.396 57.648 58.000 0.073 0.000 1.403 43 F CB -0.564 38.510 39.000 0.122 0.000 1.077 43 F HN -0.161 nan 8.300 nan 0.000 0.537 44 G N -0.087 108.720 108.800 0.011 0.000 3.126 44 G HA2 0.120 4.085 3.960 0.010 0.000 0.224 44 G HA3 0.120 4.085 3.960 0.010 0.000 0.224 44 G C 0.671 175.553 174.900 -0.031 0.000 1.142 44 G CA 0.371 45.437 45.100 -0.057 0.000 0.759 44 G HN 0.509 nan 8.290 nan 0.000 0.550 50 E N 2.779 122.755 120.200 -0.373 0.000 2.077 50 E HA -0.152 4.204 4.350 0.010 0.000 0.193 50 E C 1.986 178.352 176.600 -0.390 0.000 0.989 50 E CA 1.415 57.256 56.400 -0.932 0.000 0.800 50 E CB 0.114 29.284 29.700 -0.884 0.000 0.746 50 E HN 0.789 nan 8.360 nan 0.000 0.452 51 R N -0.405 119.957 120.500 -0.229 0.000 2.113 51 R HA -0.143 4.203 4.340 0.010 0.000 0.244 51 R C 2.388 178.668 176.300 -0.033 0.000 1.142 51 R CA 2.100 58.126 56.100 -0.124 0.000 0.953 51 R CB -0.439 29.806 30.300 -0.091 0.000 0.860 51 R HN 0.185 nan 8.270 nan 0.000 0.438 52 T N -0.425 114.095 114.554 -0.058 0.000 2.942 52 T HA -0.087 4.268 4.350 0.010 0.000 0.265 52 T C 1.825 176.492 174.700 -0.054 0.000 1.062 52 T CA 1.306 63.387 62.100 -0.030 0.000 1.139 52 T CB -0.057 68.800 68.868 -0.019 0.000 0.883 52 T HN 0.235 nan 8.240 nan 0.000 0.468 53 S N 0.766 116.387 115.700 -0.131 0.000 2.383 53 S HA -0.069 4.407 4.470 0.010 0.000 0.227 53 S C 1.777 176.341 174.600 -0.060 0.000 1.026 53 S CA 0.767 58.863 58.200 -0.172 0.000 0.981 53 S CB -0.523 62.554 63.200 -0.204 0.000 0.818 53 S HN 0.498 nan 8.310 nan 0.000 0.472 54 F N 2.357 122.144 119.950 -0.272 0.000 2.102 54 F HA 0.052 4.585 4.527 0.009 0.000 0.298 54 F C 2.315 177.815 175.800 -0.500 0.000 1.105 54 F CA 1.411 59.057 58.000 -0.590 0.000 1.239 54 F CB -0.877 37.779 39.000 -0.573 0.000 0.991 54 F HN 0.269 nan 8.300 nan 0.000 0.474 55 A N 0.021 122.728 122.820 -0.188 0.000 1.940 55 A HA -0.200 4.125 4.320 0.010 0.000 0.219 55 A C 2.112 179.537 177.584 -0.265 0.000 1.176 55 A CA 1.691 53.577 52.037 -0.252 0.000 0.631 55 A CB -1.547 17.428 19.000 -0.042 0.000 0.814 55 A HN 0.580 nan 8.150 nan 0.000 0.446 56 F N 0.436 120.222 119.950 -0.272 0.000 2.074 56 F HA -0.045 4.488 4.527 0.009 0.000 0.293 56 F C 1.954 177.615 175.800 -0.232 0.000 1.116 56 F CA 1.648 59.525 58.000 -0.204 0.000 1.212 56 F CB -0.375 38.547 39.000 -0.129 0.000 0.998 56 F HN 0.115 nan 8.300 nan 0.000 0.471 57 L N 0.774 121.858 121.223 -0.230 0.000 2.083 57 L HA -0.203 4.143 4.340 0.010 0.000 0.209 57 L C 2.640 179.318 176.870 -0.321 0.000 1.083 57 L CA 1.691 56.389 54.840 -0.237 0.000 0.752 57 L CB -0.823 41.247 42.059 0.019 0.000 0.899 57 L HN 0.236 nan 8.230 nan 0.000 0.433 58 R N -0.233 119.943 120.500 -0.539 0.000 2.189 58 R HA -0.204 4.142 4.340 0.010 0.000 0.223 58 R C 2.044 178.145 176.300 -0.333 0.000 1.092 58 R CA 1.210 57.024 56.100 -0.478 0.000 0.989 58 R CB -0.218 29.544 30.300 -0.897 0.000 0.876 58 R HN 0.251 nan 8.270 nan 0.000 0.457 59 Q N 0.893 120.421 119.800 -0.453 0.000 2.178 59 Q HA -0.045 4.301 4.340 0.010 0.000 0.195 59 Q C 1.793 177.555 176.000 -0.396 0.000 0.960 59 Q CA 1.476 57.045 55.803 -0.391 0.000 0.843 59 Q CB 0.084 28.569 28.738 -0.421 0.000 0.927 59 Q HN 0.339 nan 8.270 nan 0.000 0.487 60 E N -0.007 119.855 120.200 -0.563 0.000 2.077 60 E HA -0.122 4.234 4.350 0.010 0.000 0.193 60 E C 1.785 178.206 176.600 -0.298 0.000 0.989 60 E CA 1.279 57.365 56.400 -0.523 0.000 0.800 60 E CB -0.327 28.831 29.700 -0.902 0.000 0.746 60 E HN 0.422 nan 8.360 nan 0.000 0.452 61 L N 0.267 121.332 121.223 -0.264 0.000 2.046 61 L HA -0.086 4.259 4.340 0.010 0.000 0.208 61 L C -0.610 176.144 176.870 -0.194 0.000 1.077 61 L CA 1.302 56.033 54.840 -0.181 0.000 0.747 61 L CB -1.417 40.557 42.059 -0.142 0.000 0.896 61 L HN 0.203 nan 8.230 nan 0.000 0.432 62 P HA -0.115 nan 4.420 nan 0.000 0.217 62 P C 1.974 179.159 177.300 -0.193 0.000 1.150 62 P CA 1.032 63.930 63.100 -0.336 0.000 0.832 62 P CB 0.061 31.318 31.700 -0.738 0.000 0.787 63 V N 0.217 120.053 119.914 -0.130 0.000 2.332 63 V HA -0.261 3.865 4.120 0.010 0.000 0.248 63 V C 2.454 178.560 176.094 0.020 0.000 1.055 63 V CA 1.894 64.217 62.300 0.038 0.000 1.038 63 V CB -0.960 30.870 31.823 0.013 0.000 0.651 63 V HN 0.111 nan 8.190 nan 0.000 0.450 64 R N -0.631 119.839 120.500 -0.049 0.000 2.115 64 R HA 0.022 4.367 4.340 0.010 0.000 0.226 64 R C 2.255 178.502 176.300 -0.088 0.000 1.100 64 R CA 0.997 57.066 56.100 -0.051 0.000 0.980 64 R CB -0.302 29.952 30.300 -0.076 0.000 0.875 64 R HN 0.422 nan 8.270 nan 0.000 0.445 65 L N 0.129 121.275 121.223 -0.128 0.000 2.072 65 L HA -0.081 4.265 4.340 0.010 0.000 0.205 65 L C 2.636 179.492 176.870 -0.024 0.000 1.079 65 L CA 1.106 55.848 54.840 -0.163 0.000 0.752 65 L CB -0.468 41.480 42.059 -0.184 0.000 0.906 65 L HN 0.202 nan 8.230 nan 0.000 0.436 66 A N -0.150 122.684 122.820 0.023 0.000 1.898 66 A HA -0.185 4.140 4.320 0.010 0.000 0.216 66 A C 2.078 179.703 177.584 0.069 0.000 1.181 66 A CA 1.488 53.574 52.037 0.082 0.000 0.620 66 A CB -0.604 18.497 19.000 0.168 0.000 0.819 66 A HN 0.426 nan 8.150 nan 0.000 0.442 67 N N -0.422 118.329 118.700 0.086 0.000 2.036 67 N HA -0.184 4.562 4.740 0.010 0.000 0.195 67 N C 1.654 177.202 175.510 0.063 0.000 1.037 67 N CA 1.883 55.002 53.050 0.114 0.000 0.855 67 N CB -0.251 38.322 38.487 0.143 0.000 1.033 67 N HN 0.445 nan 8.380 nan 0.000 0.423 68 I N 1.499 122.110 120.570 0.069 0.000 2.439 68 I HA -0.082 4.094 4.170 0.010 0.000 0.251 68 I C 2.060 178.266 176.117 0.147 0.000 1.139 68 I CA 0.672 62.047 61.300 0.125 0.000 1.438 68 I CB -0.141 37.939 38.000 0.134 0.000 1.085 68 I HN 0.083 nan 8.210 nan 0.000 0.427 69 L N 0.046 121.336 121.223 0.113 0.000 2.131 69 L HA -0.200 4.146 4.340 0.010 0.000 0.210 69 L C 2.439 179.264 176.870 -0.075 0.000 1.092 69 L CA 1.021 55.910 54.840 0.082 0.000 0.759 69 L CB -0.656 41.459 42.059 0.094 0.000 0.903 69 L HN 0.103 nan 8.230 nan 0.000 0.435 70 K N 0.166 120.437 120.400 -0.214 0.000 2.057 70 K HA -0.149 4.176 4.320 0.010 0.000 0.207 70 K C 1.892 178.102 176.600 -0.649 0.000 1.049 70 K CA 1.296 57.270 56.287 -0.522 0.000 0.931 70 K CB -0.239 31.717 32.500 -0.907 0.000 0.714 70 K HN 0.469 nan 8.250 nan 0.000 0.440 71 E N 0.583 120.498 120.200 -0.474 0.000 2.106 71 E HA -0.085 4.270 4.350 0.010 0.000 0.192 71 E C 2.187 178.694 176.600 -0.154 0.000 0.984 71 E CA 0.629 56.919 56.400 -0.183 0.000 0.806 71 E CB -0.183 29.682 29.700 0.274 0.000 0.750 71 E HN 0.256 nan 8.360 nan 0.000 0.458 72 I N 1.536 122.081 120.570 -0.042 0.000 2.264 72 I HA -0.275 3.901 4.170 0.010 0.000 0.248 72 I C 2.125 178.066 176.117 -0.292 0.000 1.111 72 I CA 1.250 62.420 61.300 -0.215 0.000 1.382 72 I CB -0.238 37.719 38.000 -0.072 0.000 1.060 72 I HN 0.033 nan 8.210 nan 0.000 0.418 73 D N 1.024 121.288 120.400 -0.226 0.000 2.178 73 D HA -0.154 4.491 4.640 0.010 0.000 0.201 73 D C 1.756 177.937 176.300 -0.198 0.000 0.980 73 D CA 1.029 54.913 54.000 -0.192 0.000 0.842 73 D CB -0.033 40.670 40.800 -0.162 0.000 0.948 73 D HN 0.538 nan 8.370 nan 0.000 0.472 74 I N -2.030 118.394 120.570 -0.244 0.000 3.861 74 I HA 0.210 4.386 4.170 0.010 0.000 0.329 74 I C -0.023 175.894 176.117 -0.334 0.000 1.321 74 I CA -0.610 60.559 61.300 -0.219 0.000 1.126 74 I CB -0.027 37.889 38.000 -0.141 0.000 1.018 74 I HN -0.175 nan 8.210 nan 0.000 0.407 75 L N 2.288 123.267 121.223 -0.408 0.000 2.476 75 L HA 0.345 4.691 4.340 0.010 0.000 0.264 75 L C -1.941 174.735 176.870 -0.322 0.000 1.224 75 L CA -1.237 53.320 54.840 -0.471 0.000 0.821 75 L CB -0.429 41.232 42.059 -0.663 0.000 1.101 75 L HN 0.008 nan 8.230 nan 0.000 0.488 76 P HA 0.015 nan 4.420 nan 0.000 0.260 76 P C 0.602 177.761 177.300 -0.235 0.000 1.185 76 P CA 0.241 63.215 63.100 -0.210 0.000 0.763 76 P CB 0.141 31.723 31.700 -0.197 0.000 0.776 77 T N 0.099 114.568 114.554 -0.141 0.000 2.849 77 T HA -0.254 4.101 4.350 0.010 0.000 0.270 77 T C 1.369 175.997 174.700 -0.120 0.000 1.066 77 T CA 1.292 63.316 62.100 -0.127 0.000 1.130 77 T CB -0.627 68.197 68.868 -0.075 0.000 0.864 77 T HN 0.390 nan 8.240 nan 0.000 0.481 78 Q N -0.204 119.549 119.800 -0.077 0.000 2.432 78 Q HA 0.293 4.638 4.340 0.010 0.000 0.205 78 Q C 2.117 178.043 176.000 -0.123 0.000 0.945 78 Q CA 0.253 56.047 55.803 -0.014 0.000 0.924 78 Q CB -0.036 28.787 28.738 0.141 0.000 1.016 78 Q HN 0.538 nan 8.270 nan 0.000 0.503 79 L N -0.299 120.661 121.223 -0.440 0.000 2.130 79 L HA -0.073 4.272 4.340 0.010 0.000 0.200 79 L C 1.995 178.630 176.870 -0.391 0.000 1.075 79 L CA 0.561 55.005 54.840 -0.661 0.000 0.768 79 L CB 0.014 41.456 42.059 -1.028 0.000 0.933 79 L HN 0.018 nan 8.230 nan 0.000 0.451 80 V N 0.648 120.349 119.914 -0.356 0.000 2.688 80 V HA -0.251 3.875 4.120 0.010 0.000 0.256 80 V C 1.464 177.426 176.094 -0.219 0.000 1.084 80 V CA 1.611 63.734 62.300 -0.295 0.000 1.103 80 V CB -0.939 30.728 31.823 -0.259 0.000 0.688 80 V HN 0.512 nan 8.190 nan 0.000 0.480 81 N N -0.606 117.987 118.700 -0.179 0.000 2.280 81 N HA 0.021 4.767 4.740 0.010 0.000 0.192 81 N C 0.836 176.279 175.510 -0.112 0.000 1.109 81 N CA 0.499 53.472 53.050 -0.128 0.000 0.855 81 N CB -0.045 38.387 38.487 -0.092 0.000 0.974 81 N HN 0.704 nan 8.380 nan 0.000 0.482 82 T N -1.699 112.780 114.554 -0.126 0.000 2.932 82 T HA 0.039 4.394 4.350 0.010 0.000 0.312 82 T C 1.600 176.226 174.700 -0.124 0.000 1.071 82 T CA -0.065 61.975 62.100 -0.100 0.000 1.128 82 T CB 1.067 69.879 68.868 -0.093 0.000 0.984 82 T HN 0.179 nan 8.240 nan 0.000 0.549 83 S N 1.818 117.457 115.700 -0.102 0.000 2.399 83 S HA -0.145 4.331 4.470 0.010 0.000 0.231 83 S C 2.112 176.605 174.600 -0.177 0.000 1.022 83 S CA 1.093 59.219 58.200 -0.124 0.000 0.983 83 S CB -0.985 62.163 63.200 -0.087 0.000 0.803 83 S HN 0.691 nan 8.310 nan 0.000 0.480 84 S N 1.428 117.035 115.700 -0.155 0.000 2.356 84 S HA -0.019 4.457 4.470 0.010 0.000 0.223 84 S C 1.967 176.408 174.600 -0.266 0.000 1.032 84 S CA 1.367 59.457 58.200 -0.184 0.000 1.005 84 S CB -0.580 62.555 63.200 -0.109 0.000 0.867 84 S HN 0.450 nan 8.310 nan 0.000 0.449 85 V N 1.485 121.249 119.914 -0.251 0.000 2.453 85 V HA -0.105 4.021 4.120 0.010 0.000 0.247 85 V C 2.510 178.415 176.094 -0.314 0.000 1.048 85 V CA 1.550 63.667 62.300 -0.303 0.000 1.049 85 V CB -0.676 30.961 31.823 -0.310 0.000 0.672 85 V HN 0.328 nan 8.190 nan 0.000 0.457 86 Q N -0.231 119.405 119.800 -0.273 0.000 2.170 86 Q HA -0.178 4.167 4.340 0.010 0.000 0.203 86 Q C 1.921 177.720 176.000 -0.336 0.000 0.976 86 Q CA 1.615 57.267 55.803 -0.252 0.000 0.858 86 Q CB -0.415 28.207 28.738 -0.194 0.000 0.907 86 Q HN 0.473 nan 8.270 nan 0.000 0.433 87 L N -0.964 119.989 121.223 -0.451 0.000 2.044 87 L HA -0.065 4.280 4.340 0.010 0.000 0.205 87 L C 2.094 178.299 176.870 -1.108 0.000 1.075 87 L CA 1.305 55.687 54.840 -0.765 0.000 0.747 87 L CB -0.876 40.705 42.059 -0.797 0.000 0.903 87 L HN 0.115 nan 8.230 nan 0.000 0.435 88 V N -0.087 119.344 119.914 -0.805 0.000 2.343 88 V HA -0.324 3.802 4.120 0.010 0.000 0.247 88 V C 2.627 178.474 176.094 -0.412 0.000 1.051 88 V CA 1.985 63.966 62.300 -0.532 0.000 1.036 88 V CB -0.677 30.928 31.823 -0.363 0.000 0.654 88 V HN 0.506 nan 8.190 nan 0.000 0.451 89 K N -0.097 120.104 120.400 -0.333 0.000 2.032 89 K HA -0.226 4.100 4.320 0.010 0.000 0.209 89 K C 2.500 179.061 176.600 -0.065 0.000 1.048 89 K CA 1.890 58.080 56.287 -0.161 0.000 0.927 89 K CB -0.385 32.023 32.500 -0.153 0.000 0.712 89 K HN 0.378 nan 8.250 nan 0.000 0.441 90 S N -0.080 115.524 115.700 -0.161 0.000 2.365 90 S HA -0.160 4.316 4.470 0.010 0.000 0.225 90 S C 1.650 176.329 174.600 0.132 0.000 1.039 90 S CA 1.398 59.555 58.200 -0.072 0.000 1.033 90 S CB -0.336 62.747 63.200 -0.195 0.000 0.887 90 S HN 0.471 nan 8.310 nan 0.000 0.447 91 W N 0.685 122.024 121.300 0.066 0.000 2.354 91 W HA -0.018 4.647 4.660 0.008 0.000 0.315 91 W C 2.234 178.949 176.519 0.325 0.000 1.206 91 W CA 0.447 57.896 57.345 0.173 0.000 1.290 91 W CB -1.687 27.870 29.460 0.162 0.000 1.152 91 W HN 0.396 nan 8.180 nan 0.000 0.489 92 Y N 0.048 120.519 120.300 0.284 0.000 2.274 92 Y HA -0.155 4.402 4.550 0.012 0.000 0.290 92 Y C 2.426 178.415 175.900 0.149 0.000 1.145 92 Y CA 0.457 58.659 58.100 0.171 0.000 1.203 92 Y CB -1.364 37.140 38.460 0.073 0.000 0.984 92 Y HN -0.049 nan 8.280 nan 0.000 0.533 93 I N -0.613 120.129 120.570 0.287 0.000 2.202 93 I HA -0.311 3.865 4.170 0.010 0.000 0.242 93 I C 2.478 178.690 176.117 0.158 0.000 1.091 93 I CA 1.522 62.926 61.300 0.174 0.000 1.368 93 I CB -0.316 37.755 38.000 0.119 0.000 1.058 93 I HN 0.113 nan 8.210 nan 0.000 0.410 94 Q N 1.060 120.978 119.800 0.197 0.000 2.084 94 Q HA -0.156 4.190 4.340 0.010 0.000 0.202 94 Q C 2.253 178.336 176.000 0.137 0.000 0.978 94 Q CA 2.203 58.102 55.803 0.161 0.000 0.844 94 Q CB -0.235 28.618 28.738 0.192 0.000 0.898 94 Q HN 0.349 nan 8.270 nan 0.000 0.426 95 S N 0.429 116.240 115.700 0.186 0.000 2.359 95 S HA -0.161 4.315 4.470 0.010 0.000 0.224 95 S C 1.793 176.422 174.600 0.047 0.000 1.035 95 S CA 1.255 59.520 58.200 0.108 0.000 1.018 95 S CB -0.563 62.750 63.200 0.189 0.000 0.876 95 S HN 0.535 nan 8.310 nan 0.000 0.448 96 L N 1.247 122.499 121.223 0.048 0.000 2.012 96 L HA -0.157 4.189 4.340 0.010 0.000 0.210 96 L C 2.264 179.106 176.870 -0.047 0.000 1.073 96 L CA 1.474 56.292 54.840 -0.036 0.000 0.748 96 L CB -0.335 41.711 42.059 -0.021 0.000 0.891 96 L HN 0.266 nan 8.230 nan 0.000 0.431 97 M N -0.641 118.965 119.600 0.010 0.000 2.117 97 M HA -0.208 4.278 4.480 0.010 0.000 0.262 97 M C 1.906 178.223 176.300 0.027 0.000 1.065 97 M CA 1.541 56.846 55.300 0.009 0.000 1.114 97 M CB -1.440 31.182 32.600 0.036 0.000 1.361 97 M HN 0.288 nan 8.290 nan 0.000 0.408 98 D N 0.804 121.242 120.400 0.062 0.000 2.149 98 D HA -0.101 4.544 4.640 0.010 0.000 0.198 98 D C 2.262 178.708 176.300 0.243 0.000 0.990 98 D CA 1.158 55.231 54.000 0.122 0.000 0.839 98 D CB -0.235 40.627 40.800 0.103 0.000 0.948 98 D HN 0.357 nan 8.370 nan 0.000 0.460 99 L N -0.068 121.246 121.223 0.152 0.000 2.131 99 L HA -0.060 4.286 4.340 0.010 0.000 0.206 99 L C 2.478 179.457 176.870 0.182 0.000 1.087 99 L CA 0.314 55.281 54.840 0.211 0.000 0.767 99 L CB -0.199 41.872 42.059 0.021 0.000 0.917 99 L HN -0.102 nan 8.230 nan 0.000 0.441 100 V N -0.015 119.847 119.914 -0.087 0.000 2.515 100 V HA -0.239 3.887 4.120 0.010 0.000 0.250 100 V C 2.181 178.176 176.094 -0.165 0.000 1.058 100 V CA 1.498 63.552 62.300 -0.410 0.000 1.064 100 V CB -0.529 31.053 31.823 -0.402 0.000 0.675 100 V HN 0.453 nan 8.190 nan 0.000 0.461 101 E N -0.551 119.635 120.200 -0.023 0.000 2.396 101 E HA -0.204 4.151 4.350 0.010 0.000 0.200 101 E C 1.631 178.166 176.600 -0.108 0.000 1.023 101 E CA 1.144 57.502 56.400 -0.069 0.000 0.857 101 E CB -0.162 29.461 29.700 -0.129 0.000 0.775 101 E HN 0.662 nan 8.360 nan 0.000 0.525 102 F N -0.719 119.301 119.950 0.116 0.000 2.765 102 F HA 0.081 4.614 4.527 0.009 0.000 0.302 102 F C 1.762 177.672 175.800 0.184 0.000 1.111 102 F CA 0.305 58.411 58.000 0.178 0.000 1.359 102 F CB 0.109 39.215 39.000 0.178 0.000 1.097 102 F HN 0.135 nan 8.300 nan 0.000 0.577 103 H N 0.181 119.313 119.070 0.103 0.000 2.491 103 H HA -0.126 4.436 4.556 0.010 0.000 0.290 103 H C 1.886 177.253 175.328 0.064 0.000 1.050 103 H CA 1.394 57.475 56.048 0.055 0.000 1.309 103 H CB 0.184 29.988 29.762 0.070 0.000 1.392 103 H HN 0.508 nan 8.280 nan 0.000 0.554 104 E N 1.039 121.346 120.200 0.179 0.000 2.122 104 E HA -0.011 4.345 4.350 0.010 0.000 0.190 104 E C 0.489 177.149 176.600 0.100 0.000 0.977 104 E CA 0.165 56.628 56.400 0.105 0.000 0.820 104 E CB 0.176 29.910 29.700 0.057 0.000 0.770 104 E HN 0.022 nan 8.360 nan 0.000 0.462 105 K N 1.642 122.123 120.400 0.135 0.000 2.440 105 K HA 0.095 4.420 4.320 0.010 0.000 0.270 105 K C 0.021 176.708 176.600 0.144 0.000 0.980 105 K CA 0.014 56.382 56.287 0.134 0.000 0.953 105 K CB 1.195 33.814 32.500 0.199 0.000 0.925 105 K HN 0.032 nan 8.250 nan 0.000 0.497 106 S N 2.294 118.029 115.700 0.059 0.000 2.513 106 S HA 0.199 4.675 4.470 0.010 0.000 0.276 106 S C -1.463 173.106 174.600 -0.052 0.000 1.254 106 S CA -1.652 56.564 58.200 0.027 0.000 1.053 106 S CB 0.700 63.896 63.200 -0.006 0.000 0.958 106 S HN 0.282 nan 8.310 nan 0.000 0.491 107 P HA -0.073 nan 4.420 nan 0.000 0.226 107 P C 0.034 177.185 177.300 -0.248 0.000 1.146 107 P CA 0.950 63.951 63.100 -0.165 0.000 0.773 107 P CB -0.263 31.484 31.700 0.078 0.000 0.772 108 D N -1.677 118.635 120.400 -0.146 0.000 2.525 108 D HA 0.069 4.715 4.640 0.010 0.000 0.229 108 D C -0.260 175.970 176.300 -0.117 0.000 1.202 108 D CA -0.488 53.437 54.000 -0.126 0.000 0.828 108 D CB -0.664 40.093 40.800 -0.071 0.000 1.008 108 D HN -0.088 nan 8.370 nan 0.000 0.493 109 D N 0.707 121.015 120.400 -0.153 0.000 2.396 109 D HA 0.074 4.719 4.640 0.010 0.000 0.225 109 D C 1.058 177.279 176.300 -0.133 0.000 1.121 109 D CA -0.317 53.615 54.000 -0.113 0.000 0.853 109 D CB 1.487 42.237 40.800 -0.084 0.000 1.043 109 D HN -0.183 nan 8.370 nan 0.000 0.500 110 Q N 2.945 122.692 119.800 -0.089 0.000 2.170 110 Q HA -0.147 4.199 4.340 0.010 0.000 0.203 110 Q C 1.445 177.418 176.000 -0.044 0.000 0.976 110 Q CA 1.396 57.154 55.803 -0.075 0.000 0.858 110 Q CB 0.110 28.822 28.738 -0.045 0.000 0.907 110 Q HN 0.289 nan 8.270 nan 0.000 0.433 111 K N -0.574 119.812 120.400 -0.023 0.000 2.211 111 K HA 0.037 4.363 4.320 0.010 0.000 0.203 111 K C 1.573 178.201 176.600 0.047 0.000 1.050 111 K CA 1.172 57.467 56.287 0.013 0.000 0.945 111 K CB -0.376 32.131 32.500 0.011 0.000 0.732 111 K HN 0.211 nan 8.250 nan 0.000 0.451 112 A N 0.502 123.327 122.820 0.009 0.000 1.854 112 A HA -0.019 4.306 4.320 0.010 0.000 0.214 112 A C 2.110 179.720 177.584 0.043 0.000 1.192 112 A CA 1.206 53.291 52.037 0.081 0.000 0.611 112 A CB -0.656 18.324 19.000 -0.034 0.000 0.832 112 A HN 0.269 nan 8.150 nan 0.000 0.442 113 L N -0.279 120.815 121.223 -0.215 0.000 2.013 113 L HA -0.216 4.130 4.340 0.010 0.000 0.212 113 L C 2.967 179.885 176.870 0.081 0.000 1.073 113 L CA 1.780 56.495 54.840 -0.210 0.000 0.753 113 L CB -0.524 41.388 42.059 -0.244 0.000 0.890 113 L HN 0.546 nan 8.230 nan 0.000 0.432 114 S N -0.433 115.310 115.700 0.072 0.000 2.368 114 S HA -0.194 4.282 4.470 0.010 0.000 0.224 114 S C 1.654 176.347 174.600 0.154 0.000 1.029 114 S CA 1.487 59.751 58.200 0.106 0.000 0.988 114 S CB -0.213 63.028 63.200 0.068 0.000 0.838 114 S HN 0.375 nan 8.310 nan 0.000 0.462 115 D N 0.345 120.873 120.400 0.214 0.000 2.182 115 D HA -0.067 4.579 4.640 0.010 0.000 0.201 115 D C 1.491 178.004 176.300 0.356 0.000 0.986 115 D CA 0.833 55.020 54.000 0.312 0.000 0.847 115 D CB -0.471 40.570 40.800 0.402 0.000 0.942 115 D HN 0.497 nan 8.370 nan 0.000 0.467 116 F N 1.216 121.209 119.950 0.071 0.000 2.146 116 F HA -0.183 4.350 4.527 0.010 0.000 0.298 116 F C 2.197 177.909 175.800 -0.148 0.000 1.096 116 F CA 0.821 58.593 58.000 -0.379 0.000 1.275 116 F CB -0.388 38.450 39.000 -0.270 0.000 1.008 116 F HN -0.218 nan 8.300 nan 0.000 0.480 117 V N 0.666 120.595 119.914 0.025 0.000 2.282 117 V HA -0.347 3.779 4.120 0.010 0.000 0.249 117 V C 2.118 178.169 176.094 -0.073 0.000 1.057 117 V CA 2.363 64.670 62.300 0.013 0.000 1.032 117 V CB -0.725 31.184 31.823 0.143 0.000 0.645 117 V HN 0.304 nan 8.190 nan 0.000 0.447 118 D N -0.483 119.909 120.400 -0.013 0.000 2.178 118 D HA -0.123 4.523 4.640 0.010 0.000 0.201 118 D C 2.230 178.497 176.300 -0.056 0.000 0.980 118 D CA 1.702 55.696 54.000 -0.009 0.000 0.842 118 D CB -0.299 40.527 40.800 0.044 0.000 0.948 118 D HN 0.423 nan 8.370 nan 0.000 0.472 119 T N 1.166 115.661 114.554 -0.098 0.000 2.812 119 T HA -0.009 4.347 4.350 0.010 0.000 0.264 119 T C 2.227 176.768 174.700 -0.264 0.000 1.042 119 T CA 0.375 62.397 62.100 -0.131 0.000 1.140 119 T CB -0.096 68.717 68.868 -0.090 0.000 0.870 119 T HN 0.127 nan 8.240 nan 0.000 0.445 120 L N 0.401 121.374 121.223 -0.418 0.000 2.046 120 L HA -0.025 4.320 4.340 0.010 0.000 0.208 120 L C 2.445 179.189 176.870 -0.210 0.000 1.077 120 L CA 1.218 55.834 54.840 -0.374 0.000 0.747 120 L CB -0.627 41.180 42.059 -0.420 0.000 0.896 120 L HN 0.276 nan 8.230 nan 0.000 0.432 121 I N 0.093 120.574 120.570 -0.148 0.000 2.226 121 I HA -0.326 3.850 4.170 0.010 0.000 0.245 121 I C 2.735 178.785 176.117 -0.112 0.000 1.100 121 I CA 1.402 62.643 61.300 -0.098 0.000 1.374 121 I CB -0.304 37.660 38.000 -0.060 0.000 1.057 121 I HN 0.280 nan 8.210 nan 0.000 0.413 122 K N 1.064 121.395 120.400 -0.116 0.000 2.025 122 K HA -0.147 4.178 4.320 0.010 0.000 0.207 122 K C 2.091 178.587 176.600 -0.172 0.000 1.049 122 K CA 1.425 57.645 56.287 -0.112 0.000 0.933 122 K CB 0.000 32.456 32.500 -0.074 0.000 0.714 122 K HN 0.077 nan 8.250 nan 0.000 0.438 123 V N 1.511 121.289 119.914 -0.227 0.000 2.407 123 V HA -0.195 3.930 4.120 0.010 0.000 0.248 123 V C 2.563 178.370 176.094 -0.478 0.000 1.055 123 V CA 1.905 63.974 62.300 -0.386 0.000 1.049 123 V CB -0.563 31.027 31.823 -0.388 0.000 0.662 123 V HN 0.398 nan 8.190 nan 0.000 0.455 124 R N 0.174 120.512 120.500 -0.271 0.000 2.092 124 R HA -0.143 4.203 4.340 0.010 0.000 0.231 124 R C 2.175 178.423 176.300 -0.087 0.000 1.119 124 R CA 1.576 57.586 56.100 -0.151 0.000 0.970 124 R CB -0.178 30.078 30.300 -0.073 0.000 0.864 124 R HN 0.508 nan 8.270 nan 0.000 0.440 125 N N 0.693 119.322 118.700 -0.118 0.000 2.188 125 N HA -0.185 4.561 4.740 0.010 0.000 0.184 125 N C 1.737 177.165 175.510 -0.137 0.000 1.018 125 N CA 1.125 54.112 53.050 -0.105 0.000 0.858 125 N CB -0.278 38.136 38.487 -0.121 0.000 0.989 125 N HN 0.267 nan 8.380 nan 0.000 0.426 126 R N 0.288 120.656 120.500 -0.220 0.000 2.092 126 R HA -0.004 4.342 4.340 0.010 0.000 0.231 126 R C 1.273 177.360 176.300 -0.355 0.000 1.119 126 R CA 1.277 57.167 56.100 -0.349 0.000 0.970 126 R CB -0.151 29.973 30.300 -0.293 0.000 0.864 126 R HN 0.472 nan 8.270 nan 0.000 0.440 127 H N -1.975 116.970 119.070 -0.209 0.000 2.539 127 H HA -0.036 4.526 4.556 0.009 0.000 0.267 127 H C 1.167 176.465 175.328 -0.050 0.000 0.982 127 H CA 0.207 56.208 56.048 -0.078 0.000 1.146 127 H CB 0.236 30.043 29.762 0.074 0.000 1.382 127 H HN 0.389 nan 8.280 nan 0.000 0.577 128 H N 1.378 120.420 119.070 -0.047 0.000 2.387 128 H HA -0.080 4.482 4.556 0.009 0.000 0.299 128 H C 1.378 176.705 175.328 -0.001 0.000 1.099 128 H CA 1.335 57.370 56.048 -0.023 0.000 1.315 128 H CB 0.239 29.966 29.762 -0.058 0.000 1.380 128 H HN 0.196 nan 8.280 nan 0.000 0.513 129 N N -0.038 118.628 118.700 -0.057 0.000 2.268 129 N HA -0.002 4.744 4.740 0.010 0.000 0.204 129 N C 1.407 177.004 175.510 0.145 0.000 1.124 129 N CA 0.326 53.376 53.050 -0.000 0.000 0.838 129 N CB 0.644 39.180 38.487 0.082 0.000 0.994 129 N HN 0.205 nan 8.380 nan 0.000 0.489 130 V N 0.322 120.337 119.914 0.167 0.000 2.287 130 V HA -0.204 3.921 4.120 0.010 0.000 0.248 130 V C 2.364 178.637 176.094 0.298 0.000 1.053 130 V CA 1.389 63.877 62.300 0.315 0.000 1.027 130 V CB -0.331 31.655 31.823 0.273 0.000 0.646 130 V HN 0.064 nan 8.190 nan 0.000 0.447 131 V N 1.029 121.076 119.914 0.221 0.000 2.255 131 V HA -0.159 3.967 4.120 0.010 0.000 0.247 131 V C 0.359 176.535 176.094 0.137 0.000 1.051 131 V CA 2.744 65.195 62.300 0.253 0.000 1.018 131 V CB -1.877 29.983 31.823 0.061 0.000 0.641 131 V HN 0.553 nan 8.190 nan 0.000 0.445 132 P HA -0.093 nan 4.420 nan 0.000 0.219 132 P C 1.661 178.966 177.300 0.008 0.000 1.150 132 P CA 1.484 64.547 63.100 -0.063 0.000 0.814 132 P CB -0.213 31.439 31.700 -0.081 0.000 0.787 133 T N -0.069 114.543 114.554 0.096 0.000 2.821 133 T HA -0.121 4.235 4.350 0.010 0.000 0.267 133 T C 1.815 176.537 174.700 0.037 0.000 1.046 133 T CA 1.598 63.755 62.100 0.094 0.000 1.139 133 T CB -0.565 68.424 68.868 0.202 0.000 0.871 133 T HN 0.042 nan 8.240 nan 0.000 0.454 134 M N 1.703 121.352 119.600 0.080 0.000 2.200 134 M HA 0.231 4.716 4.480 0.010 0.000 0.265 134 M C 2.260 178.603 176.300 0.072 0.000 1.066 134 M CA 1.245 56.553 55.300 0.013 0.000 1.127 134 M CB -0.670 31.948 32.600 0.028 0.000 1.379 134 M HN 0.157 nan 8.290 nan 0.000 0.420 135 A N -0.487 122.405 122.820 0.121 0.000 1.898 135 A HA -0.200 4.125 4.320 0.010 0.000 0.216 135 A C 2.112 179.732 177.584 0.060 0.000 1.181 135 A CA 1.906 54.001 52.037 0.098 0.000 0.620 135 A CB -0.957 17.917 19.000 -0.210 0.000 0.819 135 A HN 0.603 nan 8.150 nan 0.000 0.442 136 Q N 0.124 119.931 119.800 0.011 0.000 2.096 136 Q HA -0.081 4.265 4.340 0.010 0.000 0.204 136 Q C 1.912 177.937 176.000 0.042 0.000 0.982 136 Q CA 2.240 58.059 55.803 0.027 0.000 0.850 136 Q CB -1.114 27.631 28.738 0.011 0.000 0.901 136 Q HN 0.503 nan 8.270 nan 0.000 0.422 137 G N 0.464 109.273 108.800 0.014 0.000 2.432 137 G HA2 -0.185 3.781 3.960 0.010 0.000 0.219 137 G HA3 -0.185 3.781 3.960 0.010 0.000 0.219 137 G C 1.285 176.222 174.900 0.061 0.000 1.135 137 G CA 0.888 45.986 45.100 -0.004 0.000 0.767 137 G HN 0.380 nan 8.290 nan 0.000 0.550 138 I N 0.823 121.457 120.570 0.106 0.000 2.286 138 I HA -0.041 4.135 4.170 0.010 0.000 0.245 138 I C 2.765 179.006 176.117 0.207 0.000 1.104 138 I CA 0.670 62.089 61.300 0.199 0.000 1.397 138 I CB -0.832 37.312 38.000 0.239 0.000 1.072 138 I HN 0.193 nan 8.210 nan 0.000 0.417 139 I N 1.113 121.781 120.570 0.162 0.000 2.099 139 I HA -0.327 3.849 4.170 0.010 0.000 0.239 139 I C 2.516 178.698 176.117 0.107 0.000 1.066 139 I CA 1.658 63.039 61.300 0.136 0.000 1.324 139 I CB -0.458 37.617 38.000 0.126 0.000 1.037 139 I HN 0.261 nan 8.210 nan 0.000 0.401 140 E N 0.050 120.309 120.200 0.099 0.000 2.070 140 E HA -0.304 4.052 4.350 0.010 0.000 0.197 140 E C 2.139 178.810 176.600 0.119 0.000 1.004 140 E CA 1.670 58.120 56.400 0.083 0.000 0.805 140 E CB -0.404 29.333 29.700 0.062 0.000 0.744 140 E HN 0.454 nan 8.360 nan 0.000 0.451 141 Y N 1.914 122.215 120.300 0.002 0.000 2.365 141 Y HA -0.140 4.415 4.550 0.008 0.000 0.287 141 Y C 1.084 176.990 175.900 0.011 0.000 1.162 141 Y CA 1.040 59.137 58.100 -0.004 0.000 1.260 141 Y CB -0.115 38.339 38.460 -0.011 0.000 0.976 141 Y HN -0.181 nan 8.280 nan 0.000 0.548 147 V N 0.337 120.067 119.914 -0.306 0.000 3.187 147 V HA 0.752 4.878 4.120 0.010 0.000 0.303 147 V C -2.095 173.899 176.094 -0.168 0.000 1.529 147 V CA -0.645 61.477 62.300 -0.296 0.000 1.042 147 V CB 2.390 33.849 31.823 -0.607 0.000 1.089 147 V HN 0.335 nan 8.190 nan 0.000 0.471 148 D N 1.266 121.612 120.400 -0.089 0.000 2.476 148 D HA 0.546 5.192 4.640 0.010 0.000 0.251 148 D C -1.915 174.414 176.300 0.050 0.000 1.291 148 D CA -1.693 52.301 54.000 -0.010 0.000 0.939 148 D CB 2.480 43.286 40.800 0.011 0.000 1.221 148 D HN 0.263 nan 8.370 nan 0.000 0.567 149 P HA -0.109 nan 4.420 nan 0.000 0.216 149 P C 1.543 178.947 177.300 0.173 0.000 1.153 149 P CA 0.386 63.582 63.100 0.161 0.000 0.844 149 P CB 0.427 32.246 31.700 0.199 0.000 0.787 150 V N 0.899 120.915 119.914 0.169 0.000 2.453 150 V HA -0.219 3.906 4.120 0.010 0.000 0.252 150 V C 2.708 178.888 176.094 0.143 0.000 1.068 150 V CA 2.721 65.133 62.300 0.186 0.000 1.070 150 V CB -2.047 29.916 31.823 0.233 0.000 0.664 150 V HN 0.362 nan 8.190 nan 0.000 0.461 151 T N -2.969 111.655 114.554 0.117 0.000 3.039 151 T HA 0.038 4.393 4.350 0.010 0.000 0.250 151 T C 1.084 175.839 174.700 0.090 0.000 1.052 151 T CA 0.161 62.315 62.100 0.089 0.000 1.125 151 T CB -0.380 68.529 68.868 0.068 0.000 0.908 151 T HN 0.352 nan 8.240 nan 0.000 0.473 152 N N 2.597 121.361 118.700 0.107 0.000 2.423 152 N HA 0.023 4.768 4.740 0.010 0.000 0.275 152 N C 0.680 176.271 175.510 0.136 0.000 1.283 152 N CA 0.214 53.335 53.050 0.118 0.000 0.932 152 N CB 0.738 39.314 38.487 0.149 0.000 1.185 152 N HN 0.535 nan 8.380 nan 0.000 0.483 153 Q N 2.307 122.172 119.800 0.108 0.000 2.432 153 Q HA 0.085 4.431 4.340 0.010 0.000 0.205 153 Q C 1.083 177.162 176.000 0.132 0.000 0.945 153 Q CA 0.543 56.413 55.803 0.111 0.000 0.924 153 Q CB 0.261 29.039 28.738 0.066 0.000 1.016 153 Q HN 0.658 nan 8.270 nan 0.000 0.503 154 N N 0.175 118.954 118.700 0.132 0.000 2.290 154 N HA -0.078 4.667 4.740 0.010 0.000 0.179 154 N C 1.591 177.279 175.510 0.297 0.000 1.016 154 N CA 0.353 53.504 53.050 0.169 0.000 0.871 154 N CB 0.160 38.763 38.487 0.192 0.000 0.987 154 N HN 0.130 nan 8.380 nan 0.000 0.431 155 L N 2.144 123.517 121.223 0.251 0.000 2.056 155 L HA -0.129 4.217 4.340 0.010 0.000 0.207 155 L C 2.238 179.272 176.870 0.273 0.000 1.078 155 L CA 1.626 56.622 54.840 0.260 0.000 0.749 155 L CB -0.644 41.550 42.059 0.225 0.000 0.901 155 L HN 0.087 nan 8.230 nan 0.000 0.433 156 Q N -1.203 118.754 119.800 0.262 0.000 2.050 156 Q HA -0.280 4.066 4.340 0.010 0.000 0.202 156 Q C 2.246 178.402 176.000 0.259 0.000 0.980 156 Q CA 2.248 58.227 55.803 0.293 0.000 0.840 156 Q CB -0.933 27.962 28.738 0.261 0.000 0.898 156 Q HN 0.664 nan 8.270 nan 0.000 0.424 157 Y N 0.693 121.051 120.300 0.096 0.000 2.165 157 Y HA -0.280 4.276 4.550 0.009 0.000 0.286 157 Y C 2.132 178.052 175.900 0.034 0.000 1.155 157 Y CA 1.704 59.803 58.100 -0.002 0.000 1.164 157 Y CB -0.485 37.892 38.460 -0.139 0.000 0.978 157 Y HN 0.101 nan 8.280 nan 0.000 0.513 158 F N -0.454 119.544 119.950 0.080 0.000 2.186 158 F HA -0.144 4.388 4.527 0.008 0.000 0.299 158 F C 1.759 177.502 175.800 -0.094 0.000 1.090 158 F CA 1.153 59.185 58.000 0.052 0.000 1.307 158 F CB -0.593 38.520 39.000 0.189 0.000 1.019 158 F HN 0.094 nan 8.300 nan 0.000 0.489 159 L N 0.746 121.820 121.223 -0.249 0.000 2.056 159 L HA -0.190 4.156 4.340 0.010 0.000 0.207 159 L C 2.110 178.733 176.870 -0.412 0.000 1.078 159 L CA 1.673 56.171 54.840 -0.570 0.000 0.749 159 L CB -1.332 40.297 42.059 -0.715 0.000 0.901 159 L HN 0.106 nan 8.230 nan 0.000 0.433 160 D N -0.696 119.643 120.400 -0.102 0.000 2.149 160 D HA -0.183 4.462 4.640 0.010 0.000 0.198 160 D C 2.358 178.559 176.300 -0.164 0.000 0.990 160 D CA 1.133 55.139 54.000 0.010 0.000 0.839 160 D CB 0.094 40.895 40.800 0.001 0.000 0.948 160 D HN 0.323 nan 8.370 nan 0.000 0.460 161 R N -0.895 119.407 120.500 -0.330 0.000 2.100 161 R HA 0.027 4.372 4.340 0.010 0.000 0.220 161 R C 2.203 178.299 176.300 -0.341 0.000 1.091 161 R CA 0.195 56.099 56.100 -0.325 0.000 0.986 161 R CB -0.342 29.736 30.300 -0.369 0.000 0.888 161 R HN 0.118 nan 8.270 nan 0.000 0.444 162 F N 0.631 120.138 119.950 -0.737 0.000 2.075 162 F HA -0.240 4.293 4.527 0.010 0.000 0.297 162 F C 1.651 177.188 175.800 -0.437 0.000 1.113 162 F CA 1.505 59.064 58.000 -0.735 0.000 1.218 162 F CB -0.273 37.970 39.000 -1.262 0.000 0.984 162 F HN -0.088 nan 8.300 nan 0.000 0.472 163 Y N -0.603 119.521 120.300 -0.293 0.000 2.242 163 Y HA -0.203 4.352 4.550 0.008 0.000 0.291 163 Y C 2.437 178.111 175.900 -0.378 0.000 1.137 163 Y CA 1.511 59.424 58.100 -0.311 0.000 1.181 163 Y CB -1.099 37.275 38.460 -0.143 0.000 0.989 163 Y HN 0.196 nan 8.280 nan 0.000 0.527 164 M N 0.543 120.032 119.600 -0.185 0.000 2.117 164 M HA -0.199 4.287 4.480 0.010 0.000 0.262 164 M C 2.036 178.160 176.300 -0.293 0.000 1.065 164 M CA 1.594 56.742 55.300 -0.254 0.000 1.114 164 M CB -0.676 31.827 32.600 -0.162 0.000 1.361 164 M HN 0.228 nan 8.290 nan 0.000 0.408 165 N N 0.129 118.660 118.700 -0.282 0.000 2.120 165 N HA -0.230 4.516 4.740 0.010 0.000 0.188 165 N C 2.024 177.346 175.510 -0.313 0.000 1.024 165 N CA 1.533 54.423 53.050 -0.267 0.000 0.852 165 N CB -0.278 38.050 38.487 -0.265 0.000 1.003 165 N HN 0.504 nan 8.380 nan 0.000 0.424 166 R N 0.727 120.994 120.500 -0.389 0.000 2.073 166 R HA -0.028 4.318 4.340 0.010 0.000 0.234 166 R C 2.473 178.631 176.300 -0.237 0.000 1.134 166 R CA 1.031 56.951 56.100 -0.300 0.000 0.952 166 R CB -0.321 29.812 30.300 -0.278 0.000 0.850 166 R HN 0.242 nan 8.270 nan 0.000 0.433 167 I N 1.166 121.542 120.570 -0.324 0.000 2.194 167 I HA -0.336 3.840 4.170 0.010 0.000 0.246 167 I C 2.552 178.415 176.117 -0.424 0.000 1.093 167 I CA 1.909 62.961 61.300 -0.413 0.000 1.355 167 I CB -0.341 37.239 38.000 -0.700 0.000 1.046 167 I HN 0.391 nan 8.210 nan 0.000 0.413 168 S N -0.252 115.188 115.700 -0.433 0.000 2.414 168 S HA -0.136 4.340 4.470 0.010 0.000 0.227 168 S C 2.069 176.652 174.600 -0.028 0.000 1.022 168 S CA 1.215 59.282 58.200 -0.221 0.000 0.958 168 S CB -0.744 62.423 63.200 -0.054 0.000 0.797 168 S HN 0.572 nan 8.310 nan 0.000 0.493 169 T N 0.059 114.568 114.554 -0.076 0.000 2.896 169 T HA 0.059 4.415 4.350 0.010 0.000 0.263 169 T C 1.955 176.662 174.700 0.010 0.000 1.050 169 T CA 0.869 62.949 62.100 -0.033 0.000 1.140 169 T CB -0.517 68.293 68.868 -0.097 0.000 0.877 169 T HN 0.468 nan 8.240 nan 0.000 0.457 170 R N 0.427 120.929 120.500 0.004 0.000 2.083 170 R HA -0.078 4.268 4.340 0.010 0.000 0.237 170 R C 2.542 178.898 176.300 0.092 0.000 1.137 170 R CA 1.857 57.986 56.100 0.047 0.000 0.951 170 R CB -0.487 29.840 30.300 0.046 0.000 0.851 170 R HN 0.458 nan 8.270 nan 0.000 0.434 171 M N 0.290 119.957 119.600 0.111 0.000 2.080 171 M HA -0.138 4.348 4.480 0.010 0.000 0.260 171 M C 1.663 178.087 176.300 0.207 0.000 1.068 171 M CA 1.610 57.023 55.300 0.188 0.000 1.109 171 M CB -0.266 32.500 32.600 0.277 0.000 1.342 171 M HN 0.233 nan 8.290 nan 0.000 0.405 172 L N -0.258 121.090 121.223 0.210 0.000 2.056 172 L HA -0.109 4.237 4.340 0.010 0.000 0.207 172 L C 2.383 179.405 176.870 0.253 0.000 1.078 172 L CA 1.937 56.938 54.840 0.269 0.000 0.749 172 L CB -0.771 41.435 42.059 0.245 0.000 0.901 172 L HN 0.429 nan 8.230 nan 0.000 0.433 173 M N -1.353 118.337 119.600 0.150 0.000 2.132 173 M HA -0.172 4.314 4.480 0.010 0.000 0.263 173 M C 1.926 178.313 176.300 0.146 0.000 1.065 173 M CA 1.200 56.562 55.300 0.104 0.000 1.122 173 M CB -0.414 32.184 32.600 -0.003 0.000 1.365 173 M HN 0.249 nan 8.290 nan 0.000 0.411 174 N N 0.236 119.014 118.700 0.129 0.000 2.166 174 N HA -0.190 4.556 4.740 0.010 0.000 0.186 174 N C 1.683 177.280 175.510 0.145 0.000 1.019 174 N CA 1.265 54.385 53.050 0.116 0.000 0.856 174 N CB -0.329 38.218 38.487 0.100 0.000 0.993 174 N HN 0.293 nan 8.380 nan 0.000 0.426 175 Q N 0.221 120.143 119.800 0.203 0.000 2.050 175 Q HA -0.144 4.202 4.340 0.010 0.000 0.202 175 Q C 1.928 178.121 176.000 0.322 0.000 0.980 175 Q CA 1.646 57.587 55.803 0.232 0.000 0.840 175 Q CB -0.460 28.468 28.738 0.317 0.000 0.898 175 Q HN 0.553 nan 8.270 nan 0.000 0.424 176 H N -0.840 118.433 119.070 0.339 0.000 2.357 176 H HA -0.002 4.560 4.556 0.009 0.000 0.301 176 H C 1.734 177.234 175.328 0.287 0.000 1.082 176 H CA 1.886 58.178 56.048 0.407 0.000 1.342 176 H CB -0.039 29.932 29.762 0.348 0.000 1.389 176 H HN 0.289 nan 8.280 nan 0.000 0.511 177 I N -0.005 120.717 120.570 0.254 0.000 2.179 177 I HA -0.257 3.919 4.170 0.010 0.000 0.242 177 I C 1.893 178.035 176.117 0.043 0.000 1.088 177 I CA 1.119 62.502 61.300 0.137 0.000 1.357 177 I CB -0.160 37.889 38.000 0.083 0.000 1.051 177 I HN 0.280 nan 8.210 nan 0.000 0.409 178 L N 0.043 121.277 121.223 0.018 0.000 2.376 178 L HA -0.076 4.270 4.340 0.010 0.000 0.219 178 L C 2.178 178.980 176.870 -0.115 0.000 1.133 178 L CA 0.879 55.701 54.840 -0.029 0.000 0.816 178 L CB -0.166 41.888 42.059 -0.009 0.000 0.933 178 L HN 0.275 nan 8.230 nan 0.000 0.449 179 I N -2.016 118.417 120.570 -0.228 0.000 3.081 179 I HA -0.067 4.109 4.170 0.010 0.000 0.274 179 I C 1.336 177.062 176.117 -0.651 0.000 1.178 179 I CA 0.752 61.740 61.300 -0.519 0.000 1.460 179 I CB 0.300 37.811 38.000 -0.814 0.000 1.137 179 I HN 0.096 nan 8.210 nan 0.000 0.443 180 F N 0.310 120.193 119.950 -0.113 0.000 2.728 180 F HA 0.186 4.719 4.527 0.009 0.000 0.314 180 F C 1.561 177.330 175.800 -0.052 0.000 1.094 180 F CA -0.573 57.350 58.000 -0.128 0.000 1.217 180 F CB -0.155 38.657 39.000 -0.313 0.000 1.056 180 F HN -0.141 nan 8.300 nan 0.000 0.577 181 S N -0.107 115.651 115.700 0.096 0.000 2.632 181 S HA 0.135 4.611 4.470 0.010 0.000 0.267 181 S C 0.885 175.513 174.600 0.045 0.000 1.276 181 S CA -0.574 57.673 58.200 0.079 0.000 0.998 181 S CB 1.121 64.354 63.200 0.055 0.000 0.953 181 S HN 0.121 nan 8.310 nan 0.000 0.547 182 D N 1.155 121.579 120.400 0.040 0.000 2.137 182 D HA -0.037 4.609 4.640 0.010 0.000 0.202 182 D C 2.080 178.386 176.300 0.010 0.000 0.970 182 D CA 1.742 55.756 54.000 0.024 0.000 0.837 182 D CB -0.385 40.429 40.800 0.024 0.000 0.981 182 D HN 0.698 nan 8.370 nan 0.000 0.475 183 S N -0.479 115.226 115.700 0.009 0.000 2.475 183 S HA 0.065 4.541 4.470 0.010 0.000 0.224 183 S C 0.954 175.550 174.600 -0.007 0.000 1.042 183 S CA -0.135 58.064 58.200 -0.001 0.000 0.935 183 S CB 0.184 63.384 63.200 -0.001 0.000 0.801 183 S HN 0.090 nan 8.310 nan 0.000 0.509 184 Q N 1.946 121.743 119.800 -0.005 0.000 2.425 184 Q HA 0.356 4.702 4.340 0.010 0.000 0.254 184 Q C -0.094 175.895 176.000 -0.017 0.000 1.032 184 Q CA -0.108 55.689 55.803 -0.010 0.000 0.798 184 Q CB 1.261 29.996 28.738 -0.004 0.000 1.210 184 Q HN 0.577 nan 8.270 nan 0.000 0.491 185 T N -1.697 112.841 114.554 -0.026 0.000 3.023 185 T HA 0.293 4.648 4.350 0.010 0.000 0.253 185 T C 1.059 175.734 174.700 -0.042 0.000 1.038 185 T CA 0.236 62.312 62.100 -0.039 0.000 0.962 185 T CB 0.308 69.151 68.868 -0.041 0.000 1.018 185 T HN 0.748 nan 8.240 nan 0.000 0.521 186 G N 2.470 111.250 108.800 -0.034 0.000 2.591 186 G HA2 -0.307 3.658 3.960 0.010 0.000 0.278 186 G HA3 -0.307 3.658 3.960 0.010 0.000 0.278 186 G C -0.305 174.550 174.900 -0.075 0.000 1.293 186 G CA -0.126 44.953 45.100 -0.035 0.000 0.930 186 G HN 0.698 nan 8.290 nan 0.000 0.562 187 N N 2.045 120.672 118.700 -0.121 0.000 2.442 187 N HA 0.236 4.982 4.740 0.010 0.000 0.265 187 N C -0.543 174.842 175.510 -0.209 0.000 1.138 187 N CA -1.011 51.880 53.050 -0.264 0.000 0.956 187 N CB 1.412 39.495 38.487 -0.673 0.000 1.067 187 N HN 0.212 nan 8.380 nan 0.000 0.474 188 P HA -0.091 nan 4.420 nan 0.000 0.222 188 P C 0.923 178.171 177.300 -0.088 0.000 1.147 188 P CA 0.956 63.995 63.100 -0.102 0.000 0.790 188 P CB 0.167 31.817 31.700 -0.083 0.000 0.780 189 S N -2.428 113.198 115.700 -0.124 0.000 2.527 189 S HA -0.018 4.457 4.470 0.010 0.000 0.222 189 S C 0.804 175.454 174.600 0.083 0.000 0.985 189 S CA -0.211 57.963 58.200 -0.044 0.000 0.921 189 S CB -1.126 62.046 63.200 -0.046 0.000 0.772 189 S HN 0.302 nan 8.310 nan 0.000 0.529 190 H N 0.373 119.403 119.070 -0.067 0.000 2.488 190 H HA 0.402 4.963 4.556 0.009 0.000 0.347 190 H C -0.483 174.789 175.328 -0.094 0.000 1.174 190 H CA -1.184 54.817 56.048 -0.078 0.000 1.307 190 H CB 0.840 30.560 29.762 -0.070 0.000 1.517 190 H HN 0.170 nan 8.280 nan 0.000 0.554 191 I N 3.215 123.787 120.570 0.003 0.000 2.310 191 I HA 0.122 4.297 4.170 0.010 0.000 0.287 191 I C 1.241 177.299 176.117 -0.098 0.000 1.073 191 I CA 0.590 61.843 61.300 -0.078 0.000 1.216 191 I CB -0.196 37.727 38.000 -0.128 0.000 1.415 191 I HN 1.062 nan 8.210 nan 0.000 0.480 192 G N 5.894 114.651 108.800 -0.071 0.000 2.536 192 G HA2 -0.314 3.651 3.960 0.010 0.000 0.280 192 G HA3 -0.314 3.651 3.960 0.010 0.000 0.280 192 G C 0.606 175.506 174.900 -0.000 0.000 1.152 192 G CA 0.479 45.551 45.100 -0.047 0.000 0.970 192 G HN 0.696 nan 8.290 nan 0.000 0.549 193 S N -0.019 115.664 115.700 -0.028 0.000 2.572 193 S HA 0.569 5.044 4.470 0.010 0.000 0.228 193 S C 0.767 175.247 174.600 -0.201 0.000 0.963 193 S CA 0.239 58.416 58.200 -0.039 0.000 0.939 193 S CB -0.018 63.164 63.200 -0.029 0.000 0.804 193 S HN 0.673 nan 8.310 nan 0.000 0.480 194 I N 2.543 122.979 120.570 -0.223 0.000 2.331 194 I HA 0.309 4.485 4.170 0.010 0.000 0.292 194 I C -0.522 175.367 176.117 -0.380 0.000 0.998 194 I CA -0.562 60.550 61.300 -0.313 0.000 1.267 194 I CB 1.159 39.000 38.000 -0.265 0.000 1.386 194 I HN 0.090 nan 8.210 nan 0.000 0.476 195 D N 9.740 129.847 120.400 -0.488 0.000 2.396 195 D HA 0.201 4.847 4.640 0.010 0.000 0.225 195 D C -1.538 174.656 176.300 -0.176 0.000 1.121 195 D CA -2.322 51.450 54.000 -0.380 0.000 0.853 195 D CB 1.628 42.173 40.800 -0.424 0.000 1.043 195 D HN 0.237 nan 8.370 nan 0.000 0.500 196 P HA -0.066 nan 4.420 nan 0.000 0.225 196 P C -0.174 177.069 177.300 -0.095 0.000 1.148 196 P CA 0.641 63.677 63.100 -0.106 0.000 0.779 196 P CB 0.438 32.080 31.700 -0.097 0.000 0.780 197 N N -0.731 117.898 118.700 -0.118 0.000 2.644 197 N HA 0.060 4.806 4.740 0.010 0.000 0.313 197 N C -0.523 174.889 175.510 -0.164 0.000 1.863 197 N CA -0.347 52.572 53.050 -0.220 0.000 0.918 197 N CB -0.344 37.924 38.487 -0.365 0.000 1.320 197 N HN 0.043 nan 8.380 nan 0.000 0.490 198 C N 1.520 120.828 119.300 0.013 0.000 2.592 198 C HA 0.007 4.472 4.460 0.010 0.000 0.408 198 C C 0.815 175.981 174.990 0.293 0.000 1.436 198 C CA -0.018 59.066 59.018 0.110 0.000 1.595 198 C CB -0.875 26.934 27.740 0.116 0.000 2.487 198 C HN 0.403 nan 8.230 nan 0.000 0.610 199 D N 4.977 125.549 120.400 0.287 0.000 2.453 199 D HA 0.139 4.785 4.640 0.010 0.000 0.223 199 D C 1.035 177.429 176.300 0.156 0.000 1.183 199 D CA -0.024 54.162 54.000 0.310 0.000 0.933 199 D CB 0.861 41.826 40.800 0.274 0.000 1.038 199 D HN 0.481 nan 8.370 nan 0.000 0.513 200 V N 3.589 123.566 119.914 0.106 0.000 2.332 200 V HA -0.235 3.891 4.120 0.010 0.000 0.248 200 V C 2.465 178.602 176.094 0.072 0.000 1.055 200 V CA 1.216 63.559 62.300 0.072 0.000 1.038 200 V CB -0.259 31.580 31.823 0.027 0.000 0.651 200 V HN 0.474 nan 8.190 nan 0.000 0.450 201 V N 0.244 120.185 119.914 0.045 0.000 2.427 201 V HA -0.210 3.915 4.120 0.010 0.000 0.248 201 V C 2.646 178.783 176.094 0.071 0.000 1.051 201 V CA 1.832 64.159 62.300 0.046 0.000 1.048 201 V CB -1.039 30.790 31.823 0.011 0.000 0.666 201 V HN 0.561 nan 8.190 nan 0.000 0.456 202 A N -0.284 122.585 122.820 0.082 0.000 1.969 202 A HA -0.106 4.219 4.320 0.010 0.000 0.218 202 A C 2.328 179.992 177.584 0.134 0.000 1.169 202 A CA 1.756 53.851 52.037 0.097 0.000 0.635 202 A CB -0.451 18.610 19.000 0.101 0.000 0.810 202 A HN 0.359 nan 8.150 nan 0.000 0.445 203 V N -0.512 119.495 119.914 0.155 0.000 2.453 203 V HA -0.171 3.955 4.120 0.010 0.000 0.247 203 V C 2.528 178.755 176.094 0.221 0.000 1.048 203 V CA 1.595 64.021 62.300 0.210 0.000 1.049 203 V CB -0.609 31.340 31.823 0.210 0.000 0.672 203 V HN 0.358 nan 8.190 nan 0.000 0.457 204 V N 0.128 120.159 119.914 0.195 0.000 2.233 204 V HA -0.378 3.748 4.120 0.010 0.000 0.247 204 V C 2.502 178.751 176.094 0.258 0.000 1.050 204 V CA 2.417 64.881 62.300 0.273 0.000 1.010 204 V CB -0.844 31.108 31.823 0.215 0.000 0.637 204 V HN 0.581 nan 8.190 nan 0.000 0.444 205 Q N -0.591 119.294 119.800 0.141 0.000 2.135 205 Q HA -0.251 4.095 4.340 0.010 0.000 0.204 205 Q C 2.154 178.244 176.000 0.149 0.000 0.981 205 Q CA 1.791 57.645 55.803 0.084 0.000 0.856 205 Q CB -0.321 28.439 28.738 0.037 0.000 0.902 205 Q HN 0.656 nan 8.270 nan 0.000 0.425 206 D N 0.386 120.895 120.400 0.182 0.000 2.084 206 D HA -0.122 4.524 4.640 0.010 0.000 0.196 206 D C 1.845 178.299 176.300 0.257 0.000 0.985 206 D CA 1.463 55.596 54.000 0.221 0.000 0.826 206 D CB -0.072 40.887 40.800 0.264 0.000 0.978 206 D HN 0.189 nan 8.370 nan 0.000 0.456 207 A N -0.104 122.835 122.820 0.199 0.000 1.908 207 A HA -0.171 4.155 4.320 0.010 0.000 0.218 207 A C 2.327 180.065 177.584 0.258 0.000 1.181 207 A CA 1.313 53.379 52.037 0.049 0.000 0.627 207 A CB -1.255 17.780 19.000 0.058 0.000 0.818 207 A HN 0.403 nan 8.150 nan 0.000 0.445 208 F N 0.357 120.277 119.950 -0.049 0.000 2.186 208 F HA -0.129 4.404 4.527 0.011 0.000 0.299 208 F C 2.381 178.090 175.800 -0.151 0.000 1.090 208 F CA 1.878 59.598 58.000 -0.468 0.000 1.307 208 F CB 0.046 38.598 39.000 -0.747 0.000 1.019 208 F HN 0.189 nan 8.300 nan 0.000 0.489 209 E N 0.035 120.351 120.200 0.192 0.000 2.058 209 E HA -0.228 4.128 4.350 0.010 0.000 0.194 209 E C 2.434 179.095 176.600 0.102 0.000 0.997 209 E CA 1.488 57.976 56.400 0.147 0.000 0.801 209 E CB -0.864 28.919 29.700 0.138 0.000 0.746 209 E HN 0.463 nan 8.360 nan 0.000 0.450 210 C N -0.139 119.250 119.300 0.147 0.000 2.436 210 C HA -0.098 4.367 4.460 0.010 0.000 0.277 210 C C 3.087 178.287 174.990 0.350 0.000 1.241 210 C CA 1.272 60.400 59.018 0.184 0.000 1.721 210 C CB -1.070 26.694 27.740 0.039 0.000 2.043 210 C HN 0.443 nan 8.230 nan 0.000 0.472 211 S N -0.022 115.908 115.700 0.384 0.000 2.370 211 S HA -0.215 4.261 4.470 0.010 0.000 0.226 211 S C 2.196 176.768 174.600 -0.046 0.000 1.033 211 S CA 1.542 59.817 58.200 0.125 0.000 1.011 211 S CB -0.473 62.648 63.200 -0.132 0.000 0.852 211 S HN 0.614 nan 8.310 nan 0.000 0.457 212 R N -0.086 120.318 120.500 -0.161 0.000 2.091 212 R HA -0.068 4.277 4.340 0.010 0.000 0.238 212 R C 2.292 178.600 176.300 0.013 0.000 1.136 212 R CA 1.925 57.949 56.100 -0.127 0.000 0.959 212 R CB -0.306 29.945 30.300 -0.082 0.000 0.856 212 R HN 0.475 nan 8.270 nan 0.000 0.437 213 M N 0.004 119.639 119.600 0.059 0.000 2.319 213 M HA -0.116 4.370 4.480 0.010 0.000 0.265 213 M C 2.040 178.403 176.300 0.105 0.000 1.068 213 M CA 0.824 56.171 55.300 0.078 0.000 1.118 213 M CB -0.045 32.602 32.600 0.078 0.000 1.395 213 M HN 0.159 nan 8.290 nan 0.000 0.435 214 L N -0.532 120.780 121.223 0.149 0.000 2.095 214 L HA -0.126 4.219 4.340 0.010 0.000 0.204 214 L C 2.475 179.483 176.870 0.230 0.000 1.080 214 L CA 1.549 56.509 54.840 0.200 0.000 0.759 214 L CB -0.659 41.543 42.059 0.239 0.000 0.914 214 L HN 0.409 nan 8.230 nan 0.000 0.439 215 C N -0.046 119.354 119.300 0.166 0.000 2.413 215 C HA -0.188 4.277 4.460 0.010 0.000 0.276 215 C C 2.478 177.617 174.990 0.249 0.000 1.248 215 C CA 1.289 60.446 59.018 0.232 0.000 1.742 215 C CB -1.004 26.814 27.740 0.130 0.000 2.017 215 C HN 0.603 nan 8.230 nan 0.000 0.481 216 D N -0.181 120.306 120.400 0.146 0.000 2.178 216 D HA -0.140 4.506 4.640 0.010 0.000 0.201 216 D C 2.302 178.639 176.300 0.062 0.000 0.980 216 D CA 1.270 55.334 54.000 0.107 0.000 0.842 216 D CB -0.540 40.300 40.800 0.067 0.000 0.948 216 D HN 0.700 nan 8.370 nan 0.000 0.472 217 Q N -1.004 118.814 119.800 0.030 0.000 2.297 217 Q HA -0.100 4.246 4.340 0.010 0.000 0.204 217 Q C 1.347 177.190 176.000 -0.263 0.000 0.962 217 Q CA 0.730 56.468 55.803 -0.109 0.000 0.879 217 Q CB 0.082 28.731 28.738 -0.149 0.000 0.947 217 Q HN 0.446 nan 8.270 nan 0.000 0.462 218 Y N -2.453 117.737 120.300 -0.183 0.000 2.509 218 Y HA -0.011 4.544 4.550 0.007 0.000 0.270 218 Y C 0.649 176.199 175.900 -0.584 0.000 1.103 218 Y CA 0.547 58.376 58.100 -0.452 0.000 1.278 218 Y CB 0.728 38.771 38.460 -0.695 0.000 1.087 218 Y HN 0.079 nan 8.280 nan 0.000 0.542 219 Y N -2.270 118.102 120.300 0.120 0.000 2.610 219 Y HA 0.327 4.884 4.550 0.011 0.000 0.254 219 Y C 0.633 176.553 175.900 0.034 0.000 1.110 219 Y CA -0.949 57.191 58.100 0.067 0.000 1.238 219 Y CB 0.306 38.799 38.460 0.056 0.000 1.322 219 Y HN -0.208 nan 8.280 nan 0.000 0.547 220 L N 1.878 123.184 121.223 0.138 0.000 3.839 220 L HA -0.319 4.027 4.340 0.010 0.000 0.416 220 L C -0.071 176.856 176.870 0.095 0.000 1.195 220 L CA 1.209 56.101 54.840 0.086 0.000 0.946 220 L CB -1.678 40.415 42.059 0.056 0.000 1.891 220 L HN 0.459 nan 8.230 nan 0.000 0.963 221 S N -2.031 113.745 115.700 0.127 0.000 2.710 221 S HA 0.686 5.162 4.470 0.010 0.000 0.274 221 S C -0.675 173.975 174.600 0.084 0.000 1.029 221 S CA -0.109 58.142 58.200 0.085 0.000 0.864 221 S CB 2.167 65.401 63.200 0.058 0.000 1.103 221 S HN 0.908 nan 8.310 nan 0.000 0.460 222 S N 0.160 115.886 115.700 0.043 0.000 2.543 222 S HA 0.807 5.283 4.470 0.010 0.000 0.274 222 S C -3.381 171.232 174.600 0.022 0.000 1.149 222 S CA -1.031 57.177 58.200 0.014 0.000 0.866 222 S CB 1.109 64.313 63.200 0.008 0.000 1.111 222 S HN 0.804 nan 8.310 nan 0.000 0.457 223 P HA 0.318 nan 4.420 nan 0.000 0.273 223 P C -0.551 176.861 177.300 0.186 0.000 1.250 223 P CA -0.190 62.952 63.100 0.071 0.000 0.793 223 P CB 0.389 32.126 31.700 0.060 0.000 1.011 224 E N -0.173 120.124 120.200 0.162 0.000 2.254 224 E HA 0.375 4.730 4.350 0.010 0.000 0.261 224 E C -0.569 176.052 176.600 0.035 0.000 1.051 224 E CA -1.058 55.429 56.400 0.145 0.000 0.902 224 E CB 0.874 30.591 29.700 0.028 0.000 1.168 224 E HN 0.309 nan 8.360 nan 0.000 0.423 225 L N 1.808 122.781 121.223 -0.417 0.000 2.289 225 L HA 0.355 4.701 4.340 0.010 0.000 0.285 225 L C -0.807 175.853 176.870 -0.349 0.000 1.049 225 L CA -0.225 54.146 54.840 -0.781 0.000 0.804 225 L CB 0.822 41.870 42.059 -1.685 0.000 1.195 225 L HN 0.513 nan 8.230 nan 0.000 0.428 226 K N 6.135 126.410 120.400 -0.207 0.000 2.507 226 K HA 0.456 4.782 4.320 0.010 0.000 0.253 226 K C -1.639 174.909 176.600 -0.088 0.000 0.969 226 K CA -0.506 55.711 56.287 -0.116 0.000 0.908 226 K CB 1.369 33.837 32.500 -0.053 0.000 1.127 226 K HN 0.723 nan 8.250 nan 0.000 0.437 227 L N 3.340 124.506 121.223 -0.094 0.000 2.329 227 L HA 0.573 4.919 4.340 0.010 0.000 0.279 227 L C -1.049 175.802 176.870 -0.032 0.000 1.014 227 L CA -0.210 54.596 54.840 -0.055 0.000 0.814 227 L CB 2.132 44.149 42.059 -0.070 0.000 1.257 227 L HN 0.627 nan 8.230 nan 0.000 0.424 228 T N 3.431 117.977 114.554 -0.014 0.000 2.924 228 T HA 0.519 4.875 4.350 0.010 0.000 0.291 228 T C -1.362 173.335 174.700 -0.006 0.000 1.045 228 T CA -0.597 61.497 62.100 -0.010 0.000 1.015 228 T CB 1.769 70.634 68.868 -0.004 0.000 1.103 228 T HN 0.677 nan 8.240 nan 0.000 0.496 229 Q N -0.075 119.721 119.800 -0.007 0.000 2.345 229 Q HA 0.763 5.108 4.340 0.010 0.000 0.275 229 Q C -2.080 173.917 176.000 -0.005 0.000 1.063 229 Q CA -1.000 54.799 55.803 -0.006 0.000 0.819 229 Q CB 2.058 30.789 28.738 -0.012 0.000 1.356 229 Q HN 0.380 nan 8.270 nan 0.000 0.418 230 V N 2.666 122.578 119.914 -0.003 0.000 2.488 230 V HA 0.305 4.431 4.120 0.010 0.000 0.293 230 V C -0.907 175.186 176.094 -0.001 0.000 1.027 230 V CA -0.784 61.515 62.300 -0.002 0.000 0.862 230 V CB 1.690 33.511 31.823 -0.003 0.000 1.008 230 V HN 0.850 nan 8.190 nan 0.000 0.428 231 N N 3.524 122.227 118.700 0.005 0.000 2.558 231 N HA 0.245 4.991 4.740 0.010 0.000 0.233 231 N C 1.131 176.636 175.510 -0.009 0.000 1.038 231 N CA 0.458 53.517 53.050 0.014 0.000 0.934 231 N CB 1.858 40.378 38.487 0.055 0.000 1.175 231 N HN 0.773 nan 8.380 nan 0.000 0.512 232 G N 2.741 111.518 108.800 -0.039 0.000 2.448 232 G HA2 -0.186 3.780 3.960 0.010 0.000 0.218 232 G HA3 -0.186 3.780 3.960 0.010 0.000 0.218 232 G C 1.391 176.207 174.900 -0.141 0.000 1.135 232 G CA 0.373 45.433 45.100 -0.066 0.000 0.784 232 G HN 0.523 nan 8.290 nan 0.000 0.543 233 K N -0.628 119.636 120.400 -0.228 0.000 2.062 233 K HA 0.082 4.408 4.320 0.010 0.000 0.205 233 K C -0.255 175.867 176.600 -0.796 0.000 1.051 233 K CA 0.600 56.548 56.287 -0.565 0.000 0.941 233 K CB -0.066 32.015 32.500 -0.698 0.000 0.719 233 K HN 0.302 nan 8.250 nan 0.000 0.440 234 F N 1.168 121.117 119.950 -0.002 0.000 2.769 234 F HA 0.331 4.864 4.527 0.009 0.000 0.358 234 F C -2.452 173.344 175.800 -0.007 0.000 1.285 234 F CA -2.568 55.431 58.000 -0.002 0.000 1.199 234 F CB 1.324 40.325 39.000 0.002 0.000 1.558 234 F HN -0.158 nan 8.300 nan 0.000 0.583 235 P HA -0.033 nan 4.420 nan 0.000 0.263 235 P C 0.221 177.561 177.300 0.065 0.000 1.175 235 P CA 1.024 64.159 63.100 0.058 0.000 0.761 235 P CB 0.500 32.219 31.700 0.031 0.000 0.794 236 D N -1.241 119.184 120.400 0.042 0.000 2.880 236 D HA -0.156 4.490 4.640 0.010 0.000 0.198 236 D C 0.008 176.326 176.300 0.030 0.000 1.059 236 D CA 1.309 55.327 54.000 0.029 0.000 1.019 236 D CB -0.789 40.027 40.800 0.026 0.000 1.112 236 D HN 0.463 nan 8.370 nan 0.000 0.424 237 Q N 0.953 120.786 119.800 0.055 0.000 2.299 237 Q HA 0.370 4.716 4.340 0.010 0.000 0.246 237 Q C -1.947 174.051 176.000 -0.005 0.000 0.935 237 Q CA -1.291 54.533 55.803 0.036 0.000 0.887 237 Q CB 0.369 29.151 28.738 0.072 0.000 1.223 237 Q HN 0.205 nan 8.270 nan 0.000 0.439 238 P HA 0.096 nan 4.420 nan 0.000 0.269 238 P C -0.302 176.841 177.300 -0.260 0.000 1.217 238 P CA 0.131 63.131 63.100 -0.167 0.000 0.783 238 P CB 0.653 32.229 31.700 -0.206 0.000 0.898 239 I N 2.907 123.302 120.570 -0.292 0.000 2.304 239 I HA 0.235 4.410 4.170 0.010 0.000 0.291 239 I C 0.604 176.545 176.117 -0.293 0.000 1.018 239 I CA -0.285 60.904 61.300 -0.185 0.000 1.260 239 I CB 0.203 38.162 38.000 -0.068 0.000 1.390 239 I HN 0.290 nan 8.210 nan 0.000 0.475 240 H N 6.825 125.930 119.070 0.057 0.000 2.717 240 H HA 0.667 5.228 4.556 0.009 0.000 0.366 240 H C -0.518 174.840 175.328 0.051 0.000 1.132 240 H CA -0.556 55.514 56.048 0.037 0.000 1.180 240 H CB 2.651 32.418 29.762 0.007 0.000 1.678 240 H HN 0.540 nan 8.280 nan 0.000 0.537 241 I N -1.793 118.882 120.570 0.176 0.000 3.174 241 I HA 0.524 4.700 4.170 0.010 0.000 0.313 241 I C -0.701 175.466 176.117 0.083 0.000 1.155 241 I CA -1.358 60.010 61.300 0.114 0.000 0.977 241 I CB 1.943 39.990 38.000 0.079 0.000 1.248 241 I HN 0.099 nan 8.210 nan 0.000 0.453 242 V N 2.949 122.890 119.914 0.044 0.000 2.470 242 V HA 0.290 4.415 4.120 0.010 0.000 0.276 242 V C -0.649 175.485 176.094 0.066 0.000 1.040 242 V CA 0.567 62.862 62.300 -0.008 0.000 1.008 242 V CB -0.186 31.592 31.823 -0.075 0.000 0.990 242 V HN 0.644 nan 8.190 nan 0.000 0.477 243 Y N 2.715 122.920 120.300 -0.159 0.000 2.750 243 Y HA 0.481 5.036 4.550 0.009 0.000 0.335 243 Y C -0.638 175.147 175.900 -0.192 0.000 1.252 243 Y CA -0.969 57.032 58.100 -0.163 0.000 1.064 243 Y CB 1.830 40.251 38.460 -0.064 0.000 1.321 243 Y HN 0.238 nan 8.280 nan 0.000 0.451 244 V N 5.616 125.117 119.914 -0.688 0.000 2.334 244 V HA 0.221 4.347 4.120 0.010 0.000 0.267 244 V C -1.826 174.201 176.094 -0.112 0.000 1.040 244 V CA -1.154 60.865 62.300 -0.468 0.000 0.866 244 V CB 0.871 32.233 31.823 -0.768 0.000 1.019 244 V HN 0.659 nan 8.190 nan 0.000 0.468 245 P HA -0.150 nan 4.420 nan 0.000 0.218 245 P C 1.762 179.163 177.300 0.168 0.000 1.149 245 P CA 1.639 64.812 63.100 0.122 0.000 0.817 245 P CB 0.251 32.000 31.700 0.082 0.000 0.785 246 S N -0.666 115.094 115.700 0.100 0.000 2.368 246 S HA -0.226 4.249 4.470 0.010 0.000 0.225 246 S C 2.000 176.717 174.600 0.196 0.000 1.030 246 S CA 1.014 59.297 58.200 0.138 0.000 0.999 246 S CB -1.935 61.334 63.200 0.115 0.000 0.844 246 S HN 0.314 nan 8.310 nan 0.000 0.459 247 H N 0.549 119.592 119.070 -0.045 0.000 2.321 247 H HA 0.002 4.564 4.556 0.010 0.000 0.300 247 H C 2.285 177.632 175.328 0.031 0.000 1.087 247 H CA 1.296 57.205 56.048 -0.232 0.000 1.319 247 H CB -0.176 29.567 29.762 -0.031 0.000 1.379 247 H HN 0.330 nan 8.280 nan 0.000 0.501 248 L N 0.563 122.026 121.223 0.399 0.000 2.056 248 L HA -0.171 4.174 4.340 0.010 0.000 0.207 248 L C 2.327 179.338 176.870 0.235 0.000 1.078 248 L CA 1.867 56.893 54.840 0.311 0.000 0.749 248 L CB -0.831 41.394 42.059 0.276 0.000 0.901 248 L HN 0.216 nan 8.230 nan 0.000 0.433 249 H N -1.640 117.533 119.070 0.172 0.000 2.319 249 H HA -0.237 4.325 4.556 0.009 0.000 0.299 249 H C 2.392 177.834 175.328 0.190 0.000 1.092 249 H CA 2.214 58.360 56.048 0.163 0.000 1.302 249 H CB -0.157 29.674 29.762 0.116 0.000 1.373 249 H HN 0.525 nan 8.280 nan 0.000 0.497 250 H N 0.300 119.483 119.070 0.189 0.000 2.319 250 H HA -0.161 4.400 4.556 0.009 0.000 0.299 250 H C 2.243 177.659 175.328 0.148 0.000 1.092 250 H CA 2.118 58.256 56.048 0.149 0.000 1.302 250 H CB -0.180 29.527 29.762 -0.092 0.000 1.373 250 H HN 0.443 nan 8.280 nan 0.000 0.497 251 M N -0.096 119.676 119.600 0.287 0.000 2.065 251 M HA -0.194 4.292 4.480 0.010 0.000 0.259 251 M C 2.813 179.134 176.300 0.034 0.000 1.069 251 M CA 1.459 56.884 55.300 0.208 0.000 1.110 251 M CB -0.305 32.405 32.600 0.182 0.000 1.328 251 M HN 0.178 nan 8.290 nan 0.000 0.405 252 L N -1.062 120.151 121.223 -0.016 0.000 2.046 252 L HA -0.207 4.139 4.340 0.010 0.000 0.208 252 L C 2.500 179.288 176.870 -0.137 0.000 1.077 252 L CA 1.056 55.776 54.840 -0.200 0.000 0.747 252 L CB -0.665 41.357 42.059 -0.063 0.000 0.896 252 L HN 0.191 nan 8.230 nan 0.000 0.432 253 F N 1.146 121.006 119.950 -0.150 0.000 2.102 253 F HA -0.216 4.316 4.527 0.008 0.000 0.298 253 F C 2.587 178.347 175.800 -0.067 0.000 1.105 253 F CA 1.618 59.566 58.000 -0.086 0.000 1.239 253 F CB -0.228 38.673 39.000 -0.164 0.000 0.991 253 F HN 0.032 nan 8.300 nan 0.000 0.474 254 E N 0.653 120.738 120.200 -0.192 0.000 2.051 254 E HA -0.198 4.158 4.350 0.010 0.000 0.192 254 E C 2.487 178.952 176.600 -0.226 0.000 0.991 254 E CA 1.532 57.782 56.400 -0.250 0.000 0.799 254 E CB -0.811 28.847 29.700 -0.070 0.000 0.748 254 E HN 0.458 nan 8.360 nan 0.000 0.449 255 L N -0.435 120.660 121.223 -0.213 0.000 2.093 255 L HA -0.109 4.236 4.340 0.010 0.000 0.208 255 L C 2.531 179.270 176.870 -0.219 0.000 1.085 255 L CA 1.007 55.702 54.840 -0.242 0.000 0.755 255 L CB -0.500 41.373 42.059 -0.309 0.000 0.904 255 L HN 0.059 nan 8.230 nan 0.000 0.435 256 F N 0.406 120.267 119.950 -0.149 0.000 2.186 256 F HA -0.187 4.346 4.527 0.009 0.000 0.299 256 F C 2.584 178.219 175.800 -0.275 0.000 1.090 256 F CA 0.873 58.760 58.000 -0.188 0.000 1.307 256 F CB -0.126 38.755 39.000 -0.200 0.000 1.019 256 F HN -0.069 nan 8.300 nan 0.000 0.489 257 K N 0.236 120.518 120.400 -0.196 0.000 2.063 257 K HA -0.182 4.144 4.320 0.010 0.000 0.208 257 K C 1.683 178.189 176.600 -0.157 0.000 1.048 257 K CA 1.532 57.664 56.287 -0.257 0.000 0.928 257 K CB -0.206 32.035 32.500 -0.432 0.000 0.713 257 K HN 0.172 nan 8.250 nan 0.000 0.442 258 N N 0.700 119.314 118.700 -0.144 0.000 2.106 258 N HA -0.117 4.629 4.740 0.010 0.000 0.188 258 N C 1.705 177.166 175.510 -0.081 0.000 1.029 258 N CA 1.378 54.361 53.050 -0.112 0.000 0.848 258 N CB -0.426 37.988 38.487 -0.123 0.000 1.007 258 N HN 0.168 nan 8.380 nan 0.000 0.423 259 A N 1.198 123.989 122.820 -0.049 0.000 1.933 259 A HA -0.086 4.240 4.320 0.010 0.000 0.218 259 A C 2.288 179.850 177.584 -0.036 0.000 1.175 259 A CA 1.280 53.308 52.037 -0.014 0.000 0.628 259 A CB -0.444 18.604 19.000 0.079 0.000 0.814 259 A HN 0.188 nan 8.150 nan 0.000 0.444 260 M N -1.562 118.004 119.600 -0.057 0.000 2.123 260 M HA -0.086 4.399 4.480 0.010 0.000 0.263 260 M C 2.441 178.658 176.300 -0.139 0.000 1.069 260 M CA 1.697 56.940 55.300 -0.096 0.000 1.133 260 M CB -0.360 32.168 32.600 -0.120 0.000 1.356 260 M HN 0.499 nan 8.290 nan 0.000 0.415 261 R N 0.859 121.300 120.500 -0.099 0.000 2.080 261 R HA -0.180 4.166 4.340 0.010 0.000 0.236 261 R C 2.132 178.341 176.300 -0.151 0.000 1.137 261 R CA 2.015 58.054 56.100 -0.103 0.000 0.943 261 R CB -0.376 29.915 30.300 -0.015 0.000 0.846 261 R HN 0.354 nan 8.270 nan 0.000 0.431 262 A N 0.056 122.815 122.820 -0.101 0.000 1.877 262 A HA -0.142 4.184 4.320 0.010 0.000 0.216 262 A C 2.241 179.777 177.584 -0.081 0.000 1.186 262 A CA 2.108 54.093 52.037 -0.086 0.000 0.620 262 A CB -0.954 17.994 19.000 -0.087 0.000 0.822 262 A HN 0.511 nan 8.150 nan 0.000 0.443 263 T N -0.487 114.011 114.554 -0.094 0.000 2.746 263 T HA -0.102 4.254 4.350 0.010 0.000 0.267 263 T C 1.880 176.520 174.700 -0.100 0.000 1.039 263 T CA 1.597 63.654 62.100 -0.071 0.000 1.142 263 T CB -0.360 68.471 68.868 -0.063 0.000 0.866 263 T HN 0.156 nan 8.240 nan 0.000 0.444 264 V N 1.474 121.255 119.914 -0.222 0.000 2.323 264 V HA -0.110 4.015 4.120 0.010 0.000 0.244 264 V C 2.450 178.387 176.094 -0.262 0.000 1.041 264 V CA 1.559 63.669 62.300 -0.317 0.000 1.025 264 V CB -0.513 30.904 31.823 -0.676 0.000 0.656 264 V HN 0.534 nan 8.190 nan 0.000 0.451 265 E N -0.925 119.123 120.200 -0.252 0.000 2.204 265 E HA -0.212 4.143 4.350 0.010 0.000 0.194 265 E C 2.137 178.723 176.600 -0.024 0.000 0.989 265 E CA 1.025 57.359 56.400 -0.110 0.000 0.824 265 E CB -0.172 29.498 29.700 -0.049 0.000 0.756 265 E HN 0.693 nan 8.360 nan 0.000 0.477 266 H N 0.561 119.568 119.070 -0.105 0.000 2.448 266 H HA 0.070 4.632 4.556 0.009 0.000 0.292 266 H C 1.125 176.412 175.328 -0.068 0.000 1.035 266 H CA 0.813 56.816 56.048 -0.074 0.000 1.349 266 H CB 0.520 30.235 29.762 -0.079 0.000 1.425 266 H HN 0.126 nan 8.280 nan 0.000 0.539 267 Q N 0.622 120.353 119.800 -0.115 0.000 2.188 267 Q HA 0.009 4.354 4.340 0.010 0.000 0.212 267 Q C 1.274 177.210 176.000 -0.107 0.000 0.846 267 Q CA -0.162 55.559 55.803 -0.137 0.000 0.989 267 Q CB 0.584 29.280 28.738 -0.071 0.000 1.114 267 Q HN 0.648 nan 8.270 nan 0.000 0.488 268 E N 0.661 120.801 120.200 -0.100 0.000 2.472 268 E HA -0.163 4.193 4.350 0.010 0.000 0.200 268 E C 0.864 177.433 176.600 -0.052 0.000 1.046 268 E CA 0.847 57.209 56.400 -0.065 0.000 0.871 268 E CB -0.005 29.668 29.700 -0.044 0.000 0.806 268 E HN 0.313 nan 8.360 nan 0.000 0.533 269 N N 0.633 119.290 118.700 -0.070 0.000 2.254 269 N HA -0.036 4.710 4.740 0.010 0.000 0.190 269 N C 0.208 175.690 175.510 -0.047 0.000 1.107 269 N CA -0.041 52.976 53.050 -0.055 0.000 0.869 269 N CB 0.197 38.645 38.487 -0.066 0.000 0.983 269 N HN 0.120 nan 8.380 nan 0.000 0.487 270 Q N 0.934 120.703 119.800 -0.053 0.000 2.214 270 Q HA 0.276 4.622 4.340 0.010 0.000 0.251 270 Q C -1.388 174.597 176.000 -0.026 0.000 0.936 270 Q CA -1.626 54.153 55.803 -0.039 0.000 0.894 270 Q CB 1.676 30.387 28.738 -0.045 0.000 1.252 270 Q HN 0.067 nan 8.270 nan 0.000 0.448 271 P HA -0.099 nan 4.420 nan 0.000 0.221 271 P C 0.022 177.317 177.300 -0.008 0.000 1.150 271 P CA 0.942 64.035 63.100 -0.010 0.000 0.800 271 P CB 0.448 32.144 31.700 -0.006 0.000 0.787 272 S N -1.606 114.088 115.700 -0.010 0.000 2.705 272 S HA 0.603 5.079 4.470 0.010 0.000 0.280 272 S C -0.875 173.717 174.600 -0.014 0.000 1.174 272 S CA -1.019 57.176 58.200 -0.008 0.000 0.823 272 S CB 1.120 64.319 63.200 -0.002 0.000 1.162 272 S HN -0.096 nan 8.310 nan 0.000 0.487 273 L N 2.224 123.441 121.223 -0.010 0.000 2.295 273 L HA 0.515 4.861 4.340 0.010 0.000 0.285 273 L C 0.671 177.539 176.870 -0.004 0.000 1.035 273 L CA -0.688 54.144 54.840 -0.014 0.000 0.806 273 L CB 1.792 43.842 42.059 -0.015 0.000 1.214 273 L HN 0.987 nan 8.230 nan 0.000 0.426 274 T N 0.961 115.510 114.554 -0.009 0.000 2.930 274 T HA 0.244 4.599 4.350 0.010 0.000 0.306 274 T C -2.164 172.542 174.700 0.010 0.000 1.045 274 T CA -1.268 60.830 62.100 -0.003 0.000 1.134 274 T CB 0.546 69.403 68.868 -0.017 0.000 0.961 274 T HN 0.338 nan 8.240 nan 0.000 0.545 275 P HA 0.277 nan 4.420 nan 0.000 0.272 275 P C -0.154 177.181 177.300 0.057 0.000 1.230 275 P CA -0.586 62.537 63.100 0.038 0.000 0.788 275 P CB 0.559 32.266 31.700 0.012 0.000 0.949 276 I N 1.261 121.902 120.570 0.119 0.000 2.441 276 I HA 0.119 4.294 4.170 0.010 0.000 0.287 276 I C 1.040 177.224 176.117 0.111 0.000 1.049 276 I CA 0.100 61.496 61.300 0.161 0.000 1.381 276 I CB 0.190 38.392 38.000 0.337 0.000 1.409 276 I HN 0.234 nan 8.210 nan 0.000 0.523 277 E N 5.366 125.625 120.200 0.098 0.000 2.166 277 E HA 0.518 4.874 4.350 0.010 0.000 0.275 277 E C -1.259 175.398 176.600 0.095 0.000 0.941 277 E CA -0.629 55.811 56.400 0.066 0.000 0.784 277 E CB 2.459 32.188 29.700 0.048 0.000 1.115 277 E HN 0.261 nan 8.360 nan 0.000 0.399 278 V N 4.591 124.551 119.914 0.077 0.000 2.531 278 V HA 0.428 4.553 4.120 0.010 0.000 0.301 278 V C -0.435 175.686 176.094 0.044 0.000 1.034 278 V CA -0.759 61.597 62.300 0.094 0.000 0.865 278 V CB 1.744 33.670 31.823 0.171 0.000 0.995 278 V HN 0.631 nan 8.190 nan 0.000 0.424 279 I N 4.949 125.538 120.570 0.031 0.000 2.433 279 I HA 0.647 4.823 4.170 0.010 0.000 0.292 279 I C -1.006 175.114 176.117 0.005 0.000 1.001 279 I CA -0.535 60.773 61.300 0.014 0.000 1.119 279 I CB 1.723 39.729 38.000 0.010 0.000 1.289 279 I HN 0.390 nan 8.210 nan 0.000 0.438 280 V N 7.779 127.695 119.914 0.004 0.000 2.417 280 V HA 0.485 4.611 4.120 0.010 0.000 0.291 280 V C -0.443 175.648 176.094 -0.005 0.000 1.024 280 V CA -0.537 61.761 62.300 -0.003 0.000 0.861 280 V CB 1.641 33.465 31.823 0.002 0.000 0.985 280 V HN 0.475 nan 8.190 nan 0.000 0.436 281 V N 6.017 125.928 119.914 -0.006 0.000 2.525 281 V HA 0.429 4.554 4.120 0.010 0.000 0.299 281 V C -0.698 175.397 176.094 0.003 0.000 1.034 281 V CA -0.596 61.704 62.300 -0.000 0.000 0.863 281 V CB 1.904 33.730 31.823 0.005 0.000 0.999 281 V HN 0.660 nan 8.190 nan 0.000 0.423 282 L N 5.157 126.380 121.223 0.001 0.000 2.257 282 L HA 0.873 5.219 4.340 0.010 0.000 0.290 282 L C 0.552 177.408 176.870 -0.023 0.000 1.044 282 L CA 0.667 55.508 54.840 0.002 0.000 0.810 282 L CB 0.872 42.945 42.059 0.023 0.000 1.193 282 L HN 0.717 nan 8.230 nan 0.000 0.425 283 G N 3.069 111.858 108.800 -0.020 0.000 2.795 283 G HA2 0.237 4.203 3.960 0.010 0.000 0.267 283 G HA3 0.237 4.203 3.960 0.010 0.000 0.267 283 G C 0.291 175.149 174.900 -0.069 0.000 1.362 283 G CA -0.380 44.696 45.100 -0.041 0.000 1.048 283 G HN 0.516 nan 8.290 nan 0.000 0.547 284 K N -0.364 119.992 120.400 -0.072 0.000 2.025 284 K HA -0.001 4.325 4.320 0.010 0.000 0.207 284 K C 2.032 178.605 176.600 -0.044 0.000 1.049 284 K CA 1.607 57.843 56.287 -0.085 0.000 0.933 284 K CB -0.090 32.367 32.500 -0.072 0.000 0.714 284 K HN 0.615 nan 8.250 nan 0.000 0.438 285 E N -0.230 119.957 120.200 -0.022 0.000 2.372 285 E HA 0.023 4.379 4.350 0.010 0.000 0.201 285 E C -0.442 176.167 176.600 0.016 0.000 0.938 285 E CA 0.073 56.472 56.400 -0.003 0.000 0.944 285 E CB 0.618 30.314 29.700 -0.006 0.000 0.937 285 E HN 0.215 nan 8.360 nan 0.000 0.495 286 D N 0.528 120.943 120.400 0.024 0.000 2.457 286 D HA 0.233 4.879 4.640 0.010 0.000 0.240 286 D C -0.915 175.414 176.300 0.049 0.000 1.041 286 D CA -0.535 53.500 54.000 0.057 0.000 0.861 286 D CB 2.146 43.006 40.800 0.101 0.000 1.394 286 D HN -0.076 nan 8.370 nan 0.000 0.473 287 L N 1.400 122.651 121.223 0.047 0.000 2.287 287 L HA 0.453 4.799 4.340 0.010 0.000 0.287 287 L C -0.910 175.977 176.870 0.028 0.000 1.022 287 L CA 0.000 54.851 54.840 0.018 0.000 0.814 287 L CB 0.931 42.975 42.059 -0.024 0.000 1.217 287 L HN 0.314 nan 8.230 nan 0.000 0.420 288 T N 6.652 121.215 114.554 0.014 0.000 2.824 288 T HA 0.595 4.951 4.350 0.010 0.000 0.282 288 T C -0.053 174.599 174.700 -0.080 0.000 0.993 288 T CA -0.279 61.797 62.100 -0.040 0.000 0.967 288 T CB 1.622 70.502 68.868 0.020 0.000 0.960 288 T HN 0.439 nan 8.240 nan 0.000 0.441 289 I N 3.049 123.536 120.570 -0.139 0.000 2.410 289 I HA 0.422 4.597 4.170 0.010 0.000 0.286 289 I C -0.004 176.040 176.117 -0.123 0.000 1.009 289 I CA -0.808 60.432 61.300 -0.100 0.000 1.111 289 I CB 1.547 39.494 38.000 -0.088 0.000 1.262 289 I HN 0.253 nan 8.210 nan 0.000 0.443 290 K N 7.782 128.141 120.400 -0.068 0.000 2.244 290 K HA 0.630 4.956 4.320 0.010 0.000 0.260 290 K C -1.204 175.393 176.600 -0.006 0.000 0.951 290 K CA -0.586 55.672 56.287 -0.048 0.000 0.826 290 K CB 1.638 34.126 32.500 -0.021 0.000 1.108 290 K HN 0.586 nan 8.250 nan 0.000 0.433 291 I N 2.966 123.529 120.570 -0.011 0.000 2.420 291 I HA 0.150 4.326 4.170 0.010 0.000 0.282 291 I C -0.586 175.560 176.117 0.049 0.000 1.019 291 I CA -0.502 60.818 61.300 0.033 0.000 1.130 291 I CB 1.916 39.883 38.000 -0.055 0.000 1.262 291 I HN 0.383 nan 8.210 nan 0.000 0.454 292 S N 4.554 120.299 115.700 0.075 0.000 2.454 292 S HA 0.528 5.004 4.470 0.010 0.000 0.306 292 S C -0.728 173.906 174.600 0.056 0.000 1.100 292 S CA -0.801 57.437 58.200 0.064 0.000 1.087 292 S CB 1.445 64.687 63.200 0.070 0.000 1.019 292 S HN 0.722 nan 8.310 nan 0.000 0.480 293 D N 0.595 121.005 120.400 0.017 0.000 2.450 293 D HA 0.460 5.106 4.640 0.010 0.000 0.238 293 D C -0.529 175.695 176.300 -0.127 0.000 1.020 293 D CA -1.104 52.880 54.000 -0.025 0.000 1.010 293 D CB 0.836 41.623 40.800 -0.021 0.000 1.342 293 D HN 0.285 nan 8.370 nan 0.000 0.530 294 R N 0.042 120.432 120.500 -0.183 0.000 3.335 294 R HA 0.419 4.765 4.340 0.010 0.000 0.337 294 R C 0.420 176.580 176.300 -0.234 0.000 1.283 294 R CA -0.431 55.449 56.100 -0.366 0.000 1.246 294 R CB 0.976 31.043 30.300 -0.389 0.000 1.464 294 R HN 0.617 nan 8.270 nan 0.000 0.607 295 G N -0.658 108.005 108.800 -0.228 0.000 3.523 295 G HA2 0.289 4.254 3.960 0.010 0.000 0.270 295 G HA3 0.289 4.254 3.960 0.010 0.000 0.270 295 G C 0.953 175.552 174.900 -0.501 0.000 1.134 295 G CA 0.305 45.279 45.100 -0.210 0.000 0.825 295 G HN 0.531 nan 8.290 nan 0.000 0.534 296 G N -1.134 107.197 108.800 -0.781 0.000 2.217 296 G HA2 0.209 4.175 3.960 0.010 0.000 0.246 296 G HA3 0.209 4.175 3.960 0.010 0.000 0.246 296 G C 1.128 175.818 174.900 -0.350 0.000 0.990 296 G CA 0.597 45.097 45.100 -1.000 0.000 0.627 296 G HN 2.129 nan 8.290 nan 0.000 0.522 297 G N -1.897 106.773 108.800 -0.217 0.000 2.796 297 G HA2 0.364 4.330 3.960 0.010 0.000 0.226 297 G HA3 0.364 4.330 3.960 0.010 0.000 0.226 297 G C 0.352 175.215 174.900 -0.062 0.000 1.381 297 G CA 1.133 46.180 45.100 -0.088 0.000 0.867 297 G HN 2.263 nan 8.290 nan 0.000 0.552 298 V N -2.990 116.908 119.914 -0.026 0.000 2.925 298 V HA 0.895 5.021 4.120 0.010 0.000 0.311 298 V C -2.355 173.741 176.094 0.002 0.000 1.104 298 V CA -1.516 60.776 62.300 -0.013 0.000 0.954 298 V CB 2.327 34.140 31.823 -0.017 0.000 1.022 298 V HN 1.054 nan 8.190 nan 0.000 0.427 299 P HA 0.079 nan 4.420 nan 0.000 0.266 299 P C 0.754 178.059 177.300 0.008 0.000 1.195 299 P CA -0.063 63.045 63.100 0.013 0.000 0.768 299 P CB 1.035 32.745 31.700 0.016 0.000 0.838 300 L N 3.681 124.914 121.223 0.016 0.000 2.189 300 L HA -0.172 4.173 4.340 0.010 0.000 0.214 300 L C 2.623 179.495 176.870 0.003 0.000 1.097 300 L CA 1.783 56.633 54.840 0.017 0.000 0.764 300 L CB -0.907 41.168 42.059 0.027 0.000 0.900 300 L HN 0.373 nan 8.230 nan 0.000 0.436 301 R N 0.173 120.673 120.500 0.001 0.000 2.096 301 R HA -0.139 4.207 4.340 0.010 0.000 0.235 301 R C 1.984 178.268 176.300 -0.028 0.000 1.127 301 R CA 2.012 58.108 56.100 -0.006 0.000 0.968 301 R CB -0.384 29.918 30.300 0.003 0.000 0.861 301 R HN 0.696 nan 8.270 nan 0.000 0.440 302 I N -2.582 117.963 120.570 -0.041 0.000 3.928 302 I HA 0.096 4.271 4.170 0.010 0.000 0.335 302 I C 1.234 177.261 176.117 -0.149 0.000 1.325 302 I CA -0.272 60.966 61.300 -0.104 0.000 1.107 302 I CB 0.214 38.169 38.000 -0.074 0.000 1.014 302 I HN -0.021 nan 8.210 nan 0.000 0.400 303 I N 2.482 123.006 120.570 -0.076 0.000 2.151 303 I HA -0.259 3.917 4.170 0.010 0.000 0.243 303 I C 1.991 178.097 176.117 -0.020 0.000 1.080 303 I CA 1.817 63.087 61.300 -0.050 0.000 1.339 303 I CB -0.865 37.131 38.000 -0.006 0.000 1.039 303 I HN 0.380 nan 8.210 nan 0.000 0.409 304 D N 0.207 120.596 120.400 -0.019 0.000 2.183 304 D HA -0.122 4.523 4.640 0.010 0.000 0.203 304 D C 2.272 178.540 176.300 -0.054 0.000 0.969 304 D CA 0.697 54.709 54.000 0.021 0.000 0.842 304 D CB -0.173 40.621 40.800 -0.011 0.000 0.957 304 D HN 0.291 nan 8.370 nan 0.000 0.484 305 R N 0.241 120.610 120.500 -0.218 0.000 2.159 305 R HA -0.035 4.311 4.340 0.010 0.000 0.237 305 R C 2.351 178.259 176.300 -0.654 0.000 1.131 305 R CA 0.509 56.327 56.100 -0.470 0.000 0.982 305 R CB -0.169 29.687 30.300 -0.740 0.000 0.868 305 R HN 0.237 nan 8.270 nan 0.000 0.453 306 L N -1.005 119.932 121.223 -0.478 0.000 2.141 306 L HA -0.113 4.232 4.340 0.010 0.000 0.209 306 L C 1.319 177.980 176.870 -0.349 0.000 1.094 306 L CA 1.073 55.676 54.840 -0.394 0.000 0.763 306 L CB -0.233 41.602 42.059 -0.374 0.000 0.908 306 L HN 0.144 nan 8.230 nan 0.000 0.437 307 F N -0.306 119.534 119.950 -0.183 0.000 2.797 307 F HA 0.073 4.606 4.527 0.010 0.000 0.302 307 F C 1.339 176.989 175.800 -0.251 0.000 1.130 307 F CA -0.131 57.751 58.000 -0.197 0.000 1.387 307 F CB -0.061 38.837 39.000 -0.170 0.000 1.107 307 F HN -0.140 nan 8.300 nan 0.000 0.577 308 S N -0.131 115.548 115.700 -0.036 0.000 2.528 308 S HA 0.163 4.639 4.470 0.010 0.000 0.277 308 S C -0.494 174.089 174.600 -0.029 0.000 1.297 308 S CA -0.488 57.711 58.200 -0.001 0.000 1.052 308 S CB 0.009 63.256 63.200 0.078 0.000 0.917 308 S HN 0.085 nan 8.310 nan 0.000 0.492 309 Y N 2.207 122.515 120.300 0.014 0.000 2.712 309 Y HA 0.022 4.577 4.550 0.008 0.000 0.333 309 Y C 2.079 178.023 175.900 0.074 0.000 1.225 309 Y CA 1.343 59.373 58.100 -0.117 0.000 1.499 309 Y CB 0.010 38.336 38.460 -0.225 0.000 1.288 309 Y HN 1.068 nan 8.280 nan 0.000 0.575 310 T N -0.976 113.755 114.554 0.296 0.000 7.013 310 T HA -0.359 3.997 4.350 0.010 0.000 0.288 310 T C -0.146 174.675 174.700 0.202 0.000 2.146 310 T CA 0.762 63.065 62.100 0.338 0.000 3.498 310 T CB -2.537 66.527 68.868 0.326 0.000 1.517 310 T HN 0.644 nan 8.240 nan 0.000 1.113 311 Y N 2.587 122.937 120.300 0.083 0.000 2.496 311 Y HA 0.537 5.095 4.550 0.012 0.000 0.334 311 Y C 0.406 176.311 175.900 0.009 0.000 1.080 311 Y CA 0.783 58.902 58.100 0.032 0.000 1.355 311 Y CB 0.718 39.177 38.460 -0.002 0.000 1.193 311 Y HN 0.551 nan 8.280 nan 0.000 0.523 312 S N 2.900 118.246 115.700 -0.590 0.000 2.550 312 S HA 0.291 4.767 4.470 0.010 0.000 0.270 312 S C 0.338 174.637 174.600 -0.502 0.000 1.145 312 S CA -0.137 57.836 58.200 -0.379 0.000 0.852 312 S CB 1.139 64.235 63.200 -0.173 0.000 1.119 312 S HN 0.786 nan 8.310 nan 0.000 0.465 313 T N 0.566 114.956 114.554 -0.274 0.000 3.060 313 T HA 0.510 4.865 4.350 0.010 0.000 0.249 313 T C 0.687 175.308 174.700 -0.130 0.000 1.079 313 T CA 0.395 62.384 62.100 -0.184 0.000 1.013 313 T CB -0.009 68.817 68.868 -0.070 0.000 0.975 313 T HN 0.828 nan 8.240 nan 0.000 0.518 314 A N 2.556 125.295 122.820 -0.135 0.000 2.316 314 A HA 0.683 5.009 4.320 0.010 0.000 0.284 314 A C -2.559 174.942 177.584 -0.138 0.000 1.115 314 A CA -1.851 50.115 52.037 -0.119 0.000 0.812 314 A CB 0.060 18.984 19.000 -0.126 0.000 1.064 314 A HN 0.227 nan 8.150 nan 0.000 0.489 315 P HA 0.160 nan 4.420 nan 0.000 0.268 315 P C -0.194 177.003 177.300 -0.172 0.000 1.204 315 P CA 0.247 63.274 63.100 -0.122 0.000 0.768 315 P CB 0.272 31.919 31.700 -0.088 0.000 0.842 316 T N 5.705 120.145 114.554 -0.191 0.000 2.867 316 T HA 0.150 4.505 4.350 0.010 0.000 0.297 316 T C -1.388 173.127 174.700 -0.309 0.000 0.989 316 T CA -0.487 61.428 62.100 -0.309 0.000 1.159 316 T CB -0.594 68.133 68.868 -0.235 0.000 0.928 316 T HN 0.418 nan 8.240 nan 0.000 0.538 327 L N 1.426 122.492 121.223 -0.263 0.000 2.168 327 L HA 0.634 4.980 4.340 0.010 0.000 0.203 327 L C 0.598 177.329 176.870 -0.232 0.000 1.078 327 L CA 2.012 56.633 54.840 -0.366 0.000 0.780 327 L CB -0.175 41.389 42.059 -0.826 0.000 0.939 327 L HN 0.785 nan 8.230 nan 0.000 0.451 328 A N -3.096 119.585 122.820 -0.232 0.000 2.612 328 A HA 0.636 4.961 4.320 0.010 0.000 0.293 328 A C 0.226 177.707 177.584 -0.170 0.000 1.075 328 A CA 0.036 51.984 52.037 -0.148 0.000 0.680 328 A CB 0.900 19.811 19.000 -0.149 0.000 1.279 328 A HN 0.485 nan 8.150 nan 0.000 0.411 329 G N -1.224 107.489 108.800 -0.145 0.000 3.211 329 G HA2 -0.054 3.912 3.960 0.010 0.000 0.202 329 G HA3 -0.054 3.912 3.960 0.010 0.000 0.202 329 G C 0.530 175.285 174.900 -0.241 0.000 1.035 329 G CA 0.624 45.576 45.100 -0.247 0.000 0.846 329 G HN 0.703 nan 8.290 nan 0.000 0.464 330 F N 1.732 121.704 119.950 0.037 0.000 2.512 330 F HA 0.398 4.927 4.527 0.004 0.000 0.296 330 F C 2.192 178.146 175.800 0.257 0.000 1.110 330 F CA 1.462 59.525 58.000 0.106 0.000 1.446 330 F CB 0.158 39.178 39.000 0.034 0.000 1.092 330 F HN 0.760 nan 8.300 nan 0.000 0.554 331 G N -0.694 108.304 108.800 0.330 0.000 2.221 331 G HA2 -0.355 3.611 3.960 0.010 0.000 0.265 331 G HA3 -0.355 3.611 3.960 0.010 0.000 0.265 331 G C 0.464 175.547 174.900 0.305 0.000 1.041 331 G CA 0.446 45.696 45.100 0.250 0.000 0.807 331 G HN 0.401 nan 8.290 nan 0.000 0.502 332 Y N -0.330 120.056 120.300 0.142 0.000 2.507 332 Y HA 0.290 4.847 4.550 0.011 0.000 0.263 332 Y C 2.739 178.671 175.900 0.054 0.000 1.093 332 Y CA 0.887 59.061 58.100 0.123 0.000 1.285 332 Y CB -0.189 38.363 38.460 0.152 0.000 1.115 332 Y HN 0.247 nan 8.280 nan 0.000 0.533 333 G N 0.578 109.484 108.800 0.177 0.000 2.529 333 G HA2 -0.278 3.688 3.960 0.010 0.000 0.219 333 G HA3 -0.278 3.688 3.960 0.010 0.000 0.219 333 G C 1.694 176.614 174.900 0.034 0.000 1.177 333 G CA 1.375 46.532 45.100 0.096 0.000 0.773 333 G HN 0.348 nan 8.290 nan 0.000 0.573 334 L N 1.128 122.296 121.223 -0.092 0.000 2.023 334 L HA 0.002 4.348 4.340 0.010 0.000 0.205 334 L C 0.314 177.182 176.870 -0.003 0.000 1.073 334 L CA 1.017 55.748 54.840 -0.183 0.000 0.745 334 L CB -0.909 40.778 42.059 -0.620 0.000 0.900 334 L HN 0.212 nan 8.230 nan 0.000 0.435 335 P HA -0.169 nan 4.420 nan 0.000 0.217 335 P C 1.783 179.042 177.300 -0.068 0.000 1.150 335 P CA 1.414 64.413 63.100 -0.167 0.000 0.832 335 P CB -0.011 31.139 31.700 -0.916 0.000 0.787 336 I N 0.143 120.698 120.570 -0.025 0.000 2.202 336 I HA -0.141 4.035 4.170 0.010 0.000 0.242 336 I C 2.434 178.585 176.117 0.056 0.000 1.091 336 I CA 1.398 62.701 61.300 0.005 0.000 1.368 336 I CB -1.838 36.222 38.000 0.100 0.000 1.058 336 I HN -0.025 nan 8.210 nan 0.000 0.410 337 S N 0.475 116.312 115.700 0.228 0.000 2.359 337 S HA -0.244 4.232 4.470 0.010 0.000 0.224 337 S C 2.127 176.876 174.600 0.248 0.000 1.035 337 S CA 1.604 59.999 58.200 0.325 0.000 1.018 337 S CB -0.387 62.962 63.200 0.249 0.000 0.876 337 S HN 0.371 nan 8.310 nan 0.000 0.448 338 R N 0.893 121.512 120.500 0.198 0.000 2.105 338 R HA -0.029 4.316 4.340 0.010 0.000 0.239 338 R C 2.159 178.519 176.300 0.099 0.000 1.135 338 R CA 1.082 57.275 56.100 0.155 0.000 0.967 338 R CB -0.368 30.006 30.300 0.124 0.000 0.861 338 R HN 0.361 nan 8.270 nan 0.000 0.442 339 L N -0.341 120.900 121.223 0.030 0.000 2.012 339 L HA -0.235 4.111 4.340 0.010 0.000 0.210 339 L C 2.271 179.126 176.870 -0.026 0.000 1.073 339 L CA 1.489 56.297 54.840 -0.054 0.000 0.748 339 L CB -0.665 41.281 42.059 -0.188 0.000 0.891 339 L HN 0.246 nan 8.230 nan 0.000 0.431 340 Y N -0.007 120.316 120.300 0.039 0.000 2.165 340 Y HA -0.264 4.291 4.550 0.009 0.000 0.286 340 Y C 2.654 178.717 175.900 0.271 0.000 1.155 340 Y CA 1.220 59.374 58.100 0.089 0.000 1.164 340 Y CB -0.889 37.596 38.460 0.042 0.000 0.978 340 Y HN 0.144 nan 8.280 nan 0.000 0.513 341 A N -0.071 122.980 122.820 0.384 0.000 1.933 341 A HA -0.186 4.140 4.320 0.010 0.000 0.218 341 A C 2.153 179.914 177.584 0.296 0.000 1.175 341 A CA 1.792 54.029 52.037 0.335 0.000 0.628 341 A CB -0.438 18.702 19.000 0.234 0.000 0.814 341 A HN 0.426 nan 8.150 nan 0.000 0.444 342 K N -1.896 118.635 120.400 0.219 0.000 2.305 342 K HA -0.013 4.313 4.320 0.010 0.000 0.199 342 K C 1.771 178.471 176.600 0.167 0.000 1.047 342 K CA 0.877 57.260 56.287 0.161 0.000 0.976 342 K CB -0.261 32.293 32.500 0.090 0.000 0.765 342 K HN 0.677 nan 8.250 nan 0.000 0.474 343 Y N 0.352 120.672 120.300 0.033 0.000 2.193 343 Y HA -0.226 4.331 4.550 0.011 0.000 0.285 343 Y C 0.811 176.595 175.900 -0.193 0.000 1.166 343 Y CA 1.360 59.385 58.100 -0.124 0.000 1.181 343 Y CB 0.046 38.393 38.460 -0.189 0.000 0.976 343 Y HN -0.074 nan 8.280 nan 0.000 0.520 344 F N 1.380 121.324 119.950 -0.011 0.000 2.925 344 F HA 0.168 4.701 4.527 0.010 0.000 0.302 344 F C 0.193 176.008 175.800 0.026 0.000 1.189 344 F CA -0.536 57.402 58.000 -0.103 0.000 1.346 344 F CB 0.321 39.304 39.000 -0.028 0.000 0.954 344 F HN 0.054 nan 8.300 nan 0.000 0.506 345 Q N -1.022 118.879 119.800 0.169 0.000 2.465 345 Q HA -0.156 4.190 4.340 0.010 0.000 0.248 345 Q C 0.577 176.665 176.000 0.147 0.000 0.819 345 Q CA 0.837 56.718 55.803 0.130 0.000 1.219 345 Q CB -1.967 26.836 28.738 0.109 0.000 1.472 345 Q HN 0.651 nan 8.270 nan 0.000 0.630 346 G N -0.503 108.419 108.800 0.203 0.000 2.531 346 G HA2 0.511 4.477 3.960 0.010 0.000 0.253 346 G HA3 0.511 4.477 3.960 0.010 0.000 0.253 346 G C -0.448 174.563 174.900 0.185 0.000 1.439 346 G CA 0.391 45.614 45.100 0.206 0.000 1.056 346 G HN 0.123 nan 8.290 nan 0.000 0.555 347 D N -2.251 118.294 120.400 0.241 0.000 2.653 347 D HA 0.457 5.102 4.640 0.010 0.000 0.258 347 D C -1.690 174.760 176.300 0.249 0.000 1.252 347 D CA -0.455 53.678 54.000 0.221 0.000 0.777 347 D CB 1.960 42.875 40.800 0.191 0.000 1.339 347 D HN 0.303 nan 8.370 nan 0.000 0.422 348 L N 1.904 123.220 121.223 0.154 0.000 2.438 348 L HA 0.584 4.930 4.340 0.010 0.000 0.270 348 L C -1.358 175.548 176.870 0.060 0.000 0.972 348 L CA -0.405 54.507 54.840 0.120 0.000 0.831 348 L CB 1.427 43.572 42.059 0.145 0.000 1.273 348 L HN 0.383 nan 8.230 nan 0.000 0.405 349 N N 3.849 122.594 118.700 0.076 0.000 2.242 349 N HA 0.644 5.390 4.740 0.010 0.000 0.292 349 N C -1.821 173.649 175.510 -0.067 0.000 1.125 349 N CA -0.720 52.301 53.050 -0.049 0.000 0.783 349 N CB 2.402 40.874 38.487 -0.026 0.000 1.558 349 N HN 0.243 nan 8.380 nan 0.000 0.472 350 L N 2.507 123.637 121.223 -0.154 0.000 2.341 350 L HA 0.489 4.834 4.340 0.010 0.000 0.278 350 L C -1.498 175.105 176.870 -0.445 0.000 1.005 350 L CA -0.491 54.260 54.840 -0.147 0.000 0.818 350 L CB 0.660 42.716 42.059 -0.006 0.000 1.259 350 L HN 0.524 nan 8.230 nan 0.000 0.418 351 Y N 1.583 121.925 120.300 0.069 0.000 2.350 351 Y HA 0.640 5.196 4.550 0.010 0.000 0.338 351 Y C 0.231 176.155 175.900 0.042 0.000 0.961 351 Y CA -0.516 57.617 58.100 0.055 0.000 1.100 351 Y CB 2.305 40.796 38.460 0.052 0.000 1.179 351 Y HN 0.502 nan 8.280 nan 0.000 0.454 352 S N 2.794 118.583 115.700 0.150 0.000 2.568 352 S HA 0.776 5.252 4.470 0.010 0.000 0.302 352 S C -1.494 173.166 174.600 0.100 0.000 1.082 352 S CA -0.593 57.664 58.200 0.095 0.000 1.009 352 S CB 0.616 63.839 63.200 0.038 0.000 1.069 352 S HN 0.503 nan 8.310 nan 0.000 0.500 353 L N 3.332 124.615 121.223 0.101 0.000 2.337 353 L HA 0.447 4.792 4.340 0.010 0.000 0.269 353 L C 0.466 177.389 176.870 0.087 0.000 1.018 353 L CA -0.086 54.814 54.840 0.100 0.000 0.876 353 L CB 0.981 43.119 42.059 0.132 0.000 1.236 353 L HN 0.605 nan 8.230 nan 0.000 0.436 354 S N 2.086 117.818 115.700 0.054 0.000 2.544 354 S HA 0.373 4.849 4.470 0.010 0.000 0.290 354 S C 1.328 175.959 174.600 0.051 0.000 1.276 354 S CA 0.928 59.148 58.200 0.033 0.000 1.075 354 S CB 0.028 63.245 63.200 0.027 0.000 0.849 354 S HN 1.101 nan 8.310 nan 0.000 0.494 355 G N 3.625 112.445 108.800 0.033 0.000 2.176 355 G HA2 -0.277 3.688 3.960 0.010 0.000 0.232 355 G HA3 -0.277 3.688 3.960 0.010 0.000 0.232 355 G C 0.133 175.122 174.900 0.148 0.000 0.986 355 G CA 0.554 45.702 45.100 0.080 0.000 0.643 355 G HN 0.856 nan 8.290 nan 0.000 0.522 356 Y N -0.331 119.927 120.300 -0.069 0.000 3.260 356 Y HA 0.477 5.033 4.550 0.010 0.000 0.202 356 Y C 1.198 177.037 175.900 -0.102 0.000 0.962 356 Y CA 1.373 59.447 58.100 -0.044 0.000 1.582 356 Y CB 0.947 39.404 38.460 -0.004 0.000 1.478 356 Y HN 0.983 nan 8.280 nan 0.000 0.384 357 G N -0.144 108.624 108.800 -0.053 0.000 2.322 357 G HA2 0.419 4.385 3.960 0.010 0.000 0.295 357 G HA3 0.419 4.385 3.960 0.010 0.000 0.295 357 G C -1.722 173.182 174.900 0.006 0.000 1.369 357 G CA -0.393 44.622 45.100 -0.141 0.000 0.821 357 G HN 0.008 nan 8.290 nan 0.000 0.536 358 T N 1.177 115.724 114.554 -0.011 0.000 2.861 358 T HA 0.596 4.952 4.350 0.010 0.000 0.287 358 T C -1.552 173.177 174.700 0.048 0.000 1.003 358 T CA -0.621 61.495 62.100 0.025 0.000 0.977 358 T CB 1.828 70.687 68.868 -0.015 0.000 0.996 358 T HN 0.403 nan 8.240 nan 0.000 0.448 359 D N 2.275 122.730 120.400 0.092 0.000 2.274 359 D HA 0.542 5.188 4.640 0.010 0.000 0.239 359 D C -0.404 175.948 176.300 0.087 0.000 1.104 359 D CA -0.245 53.814 54.000 0.099 0.000 0.840 359 D CB 1.644 42.531 40.800 0.144 0.000 1.100 359 D HN 0.643 nan 8.370 nan 0.000 0.477 360 A N 2.996 125.833 122.820 0.030 0.000 2.305 360 A HA 0.686 5.012 4.320 0.010 0.000 0.322 360 A C -0.414 177.153 177.584 -0.028 0.000 1.187 360 A CA -0.693 51.341 52.037 -0.004 0.000 0.825 360 A CB 0.736 19.701 19.000 -0.058 0.000 1.164 360 A HN 0.637 nan 8.150 nan 0.000 0.498 361 I N 2.693 123.239 120.570 -0.041 0.000 2.534 361 I HA 0.555 4.731 4.170 0.010 0.000 0.288 361 I C -1.428 174.522 176.117 -0.280 0.000 1.077 361 I CA -0.815 60.384 61.300 -0.169 0.000 1.051 361 I CB 1.291 39.201 38.000 -0.151 0.000 1.234 361 I HN 0.592 nan 8.210 nan 0.000 0.425 362 I N 7.704 128.075 120.570 -0.332 0.000 2.377 362 I HA 0.343 4.519 4.170 0.010 0.000 0.293 362 I C -1.279 174.607 176.117 -0.383 0.000 0.987 362 I CA -0.595 60.558 61.300 -0.245 0.000 1.185 362 I CB 1.365 39.295 38.000 -0.117 0.000 1.341 362 I HN 0.465 nan 8.210 nan 0.000 0.455 363 Y N 6.340 126.661 120.300 0.035 0.000 2.364 363 Y HA 0.662 5.218 4.550 0.010 0.000 0.340 363 Y C -0.362 175.551 175.900 0.022 0.000 0.975 363 Y CA -0.793 57.321 58.100 0.025 0.000 1.089 363 Y CB 1.526 40.009 38.460 0.038 0.000 1.192 363 Y HN 0.271 nan 8.280 nan 0.000 0.454 364 L N 3.615 124.916 121.223 0.129 0.000 2.381 364 L HA 0.538 4.884 4.340 0.010 0.000 0.268 364 L C -0.676 176.242 176.870 0.079 0.000 0.997 364 L CA -1.588 53.290 54.840 0.064 0.000 0.818 364 L CB 1.542 43.503 42.059 -0.163 0.000 1.310 364 L HN 0.389 nan 8.230 nan 0.000 0.416 365 K N 1.387 121.850 120.400 0.105 0.000 2.484 365 K HA 0.126 4.452 4.320 0.010 0.000 0.280 365 K C 0.685 177.318 176.600 0.054 0.000 1.013 365 K CA 0.104 56.437 56.287 0.077 0.000 1.029 365 K CB 1.115 33.664 32.500 0.082 0.000 0.902 365 K HN 0.786 nan 8.250 nan 0.000 0.481 366 A N 3.472 126.317 122.820 0.041 0.000 2.123 366 A HA 0.040 4.365 4.320 0.010 0.000 0.214 366 A C 0.348 177.958 177.584 0.043 0.000 1.152 366 A CA 0.481 52.543 52.037 0.041 0.000 0.728 366 A CB 0.130 19.151 19.000 0.034 0.000 0.814 366 A HN 0.406 nan 8.150 nan 0.000 0.464 367 L N 0.224 121.465 121.223 0.030 0.000 2.309 367 L HA 0.298 4.644 4.340 0.010 0.000 0.282 367 L C 1.663 178.529 176.870 -0.006 0.000 1.036 367 L CA 0.584 55.435 54.840 0.019 0.000 0.806 367 L CB 1.577 43.645 42.059 0.016 0.000 1.220 367 L HN 0.287 nan 8.230 nan 0.000 0.429 368 S N -0.164 115.519 115.700 -0.029 0.000 2.428 368 S HA -0.132 4.344 4.470 0.010 0.000 0.230 368 S C 1.691 176.243 174.600 -0.080 0.000 1.014 368 S CA 0.887 59.037 58.200 -0.084 0.000 0.957 368 S CB -0.372 62.767 63.200 -0.101 0.000 0.784 368 S HN 0.718 nan 8.310 nan 0.000 0.499 369 S N 1.519 117.194 115.700 -0.041 0.000 2.453 369 S HA 0.054 4.530 4.470 0.010 0.000 0.231 369 S C 1.461 176.055 174.600 -0.010 0.000 1.005 369 S CA 0.644 58.828 58.200 -0.027 0.000 0.949 369 S CB -0.422 62.770 63.200 -0.013 0.000 0.774 369 S HN 0.669 nan 8.310 nan 0.000 0.510 370 E N 1.132 121.329 120.200 -0.004 0.000 2.472 370 E HA 0.183 4.538 4.350 0.010 0.000 0.196 370 E C -0.350 176.271 176.600 0.034 0.000 1.033 370 E CA -0.139 56.271 56.400 0.017 0.000 0.886 370 E CB 0.379 30.092 29.700 0.020 0.000 0.944 370 E HN 0.362 nan 8.360 nan 0.000 0.492 371 S N 1.606 117.309 115.700 0.004 0.000 3.483 371 S HA 0.265 4.741 4.470 0.010 0.000 0.274 371 S C -0.020 174.660 174.600 0.133 0.000 1.289 371 S CA -0.011 58.205 58.200 0.027 0.000 0.938 371 S CB -0.130 62.954 63.200 -0.193 0.000 1.453 371 S HN 0.133 nan 8.310 nan 0.000 0.494 372 I N 1.920 122.603 120.570 0.188 0.000 2.441 372 I HA 0.234 4.410 4.170 0.010 0.000 0.295 372 I C 0.536 176.700 176.117 0.079 0.000 0.994 372 I CA -0.785 60.606 61.300 0.151 0.000 1.144 372 I CB 1.423 39.468 38.000 0.076 0.000 1.314 372 I HN 0.363 nan 8.210 nan 0.000 0.445 373 E N 4.989 125.171 120.200 -0.030 0.000 2.502 373 E HA -0.057 4.299 4.350 0.010 0.000 0.261 373 E C -0.345 176.190 176.600 -0.107 0.000 0.974 373 E CA 0.445 56.660 56.400 -0.309 0.000 0.936 373 E CB 0.602 30.233 29.700 -0.116 0.000 0.926 373 E HN 0.298 nan 8.360 nan 0.000 0.459 374 K N 4.503 124.848 120.400 -0.093 0.000 2.334 374 K HA 0.309 4.635 4.320 0.010 0.000 0.265 374 K C -1.243 175.400 176.600 0.070 0.000 1.039 374 K CA -0.326 55.974 56.287 0.021 0.000 0.920 374 K CB 0.310 32.829 32.500 0.030 0.000 1.160 374 K HN 0.368 nan 8.250 nan 0.000 0.451 375 L N 5.386 126.641 121.223 0.054 0.000 2.365 375 L HA 0.542 4.887 4.340 0.010 0.000 0.273 375 L C -2.095 174.790 176.870 0.025 0.000 1.000 375 L CA -2.449 52.419 54.840 0.047 0.000 0.819 375 L CB 1.603 43.702 42.059 0.066 0.000 1.284 375 L HN 0.571 nan 8.230 nan 0.000 0.418 376 P HA 0.220 nan 4.420 nan 0.000 0.269 376 P C -1.058 176.282 177.300 0.067 0.000 1.209 376 P CA -0.282 62.822 63.100 0.007 0.000 0.776 376 P CB 0.922 32.602 31.700 -0.034 0.000 0.876 377 V N 3.184 123.159 119.914 0.102 0.000 2.588 377 V HA 0.294 4.419 4.120 0.010 0.000 0.304 377 V C -0.455 175.773 176.094 0.224 0.000 1.042 377 V CA -0.684 61.705 62.300 0.147 0.000 0.877 377 V CB 1.533 33.423 31.823 0.110 0.000 0.996 377 V HN 0.458 nan 8.190 nan 0.000 0.425 378 F N 7.161 127.185 119.950 0.124 0.000 2.438 378 F HA 0.500 5.033 4.527 0.010 0.000 0.360 378 F C 0.423 176.307 175.800 0.139 0.000 1.118 378 F CA 0.216 58.316 58.000 0.167 0.000 1.164 378 F CB 0.139 39.235 39.000 0.160 0.000 1.131 378 F HN 0.830 nan 8.300 nan 0.000 0.527 379 N N 3.668 122.188 118.700 -0.299 0.000 3.418 379 N HA 0.182 4.928 4.740 0.010 0.000 0.316 379 N C 0.236 175.586 175.510 -0.267 0.000 1.601 379 N CA -0.908 51.986 53.050 -0.260 0.000 0.805 379 N CB 0.433 38.883 38.487 -0.063 0.000 1.873 379 N HN 0.334 nan 8.380 nan 0.000 0.615 380 K N -0.139 120.183 120.400 -0.131 0.000 2.063 380 K HA -0.156 4.169 4.320 0.010 0.000 0.208 380 K C 1.590 178.222 176.600 0.054 0.000 1.048 380 K CA 1.973 58.234 56.287 -0.044 0.000 0.928 380 K CB -0.377 32.107 32.500 -0.026 0.000 0.713 380 K HN 0.495 nan 8.250 nan 0.000 0.442 381 S N 0.023 115.751 115.700 0.046 0.000 2.348 381 S HA -0.143 4.333 4.470 0.010 0.000 0.221 381 S C 2.028 176.724 174.600 0.160 0.000 1.033 381 S CA 1.438 59.694 58.200 0.095 0.000 1.010 381 S CB -0.343 62.911 63.200 0.090 0.000 0.891 381 S HN 0.476 nan 8.310 nan 0.000 0.442 382 A N 0.196 123.109 122.820 0.156 0.000 1.978 382 A HA -0.015 4.311 4.320 0.010 0.000 0.220 382 A C 1.991 179.792 177.584 0.361 0.000 1.170 382 A CA 1.615 53.822 52.037 0.283 0.000 0.636 382 A CB -0.980 18.198 19.000 0.297 0.000 0.810 382 A HN 0.684 nan 8.150 nan 0.000 0.448 383 F N 0.615 120.603 119.950 0.064 0.000 2.163 383 F HA -0.057 4.475 4.527 0.010 0.000 0.297 383 F C 2.089 177.991 175.800 0.170 0.000 1.094 383 F CA 1.829 59.916 58.000 0.145 0.000 1.290 383 F CB -0.159 38.800 39.000 -0.067 0.000 1.017 383 F HN 0.101 nan 8.300 nan 0.000 0.483 384 K N -0.949 119.546 120.400 0.158 0.000 2.218 384 K HA -0.277 4.049 4.320 0.010 0.000 0.205 384 K C 1.870 178.403 176.600 -0.111 0.000 1.046 384 K CA 1.851 58.147 56.287 0.014 0.000 0.933 384 K CB -0.488 32.029 32.500 0.027 0.000 0.728 384 K HN 0.424 nan 8.250 nan 0.000 0.454 385 H N -0.992 117.962 119.070 -0.194 0.000 2.395 385 H HA -0.025 4.536 4.556 0.009 0.000 0.299 385 H C 0.252 175.286 175.328 -0.489 0.000 1.070 385 H CA 1.073 56.856 56.048 -0.441 0.000 1.356 385 H CB 0.188 29.463 29.762 -0.812 0.000 1.401 385 H HN 0.073 nan 8.280 nan 0.000 0.524 386 Y N 0.000 120.188 120.300 -0.187 0.000 2.660 386 Y HA 0.000 4.555 4.550 0.009 0.000 0.201 386 Y CA 0.000 57.994 58.100 -0.176 0.000 1.940 386 Y CB 0.000 38.370 38.460 -0.150 0.000 1.050 386 Y HN 0.000 nan 8.280 nan 0.000 0.758