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 2fss_1_D DATA FIRST_RESID 1 DATA SEQUENCE AKIVLVLYXX XXXXXXXEKL YGCTENKLGI ANWLKDQGHE LITTSXXXXX DATA SEQUENCE XXVLDQHIPD ADIIITTPFH PAYITKERID KAKKLKLVVV AGVGSDHIDL DATA SEQUENCE DYINQTGKKI SVLEVTGSNV VSVAEHVVMT MLVLVRNFVP AHEQIINHDW DATA SEQUENCE EVAAIAKDAY DIEGKTIATI GAGRIGYRVL ERLVPFNPKE LLYYDYQALP DATA SEQUENCE KDAEEKVGAR RVENIEELVA QADIVTVNAP LHAGTKGLIN KELLSKFKKG DATA SEQUENCE AWLVNTARGA ICVAEDVAAA LESGQLRGYG GDVWFPQPAP KDHPWRDMRN DATA SEQUENCE KYGAGNAMTP HYSGTTLDAQ TRYAQGTKNI LESFFTGKFD YRPQDIILLN DATA SEQUENCE GEY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.728 177.584 0.240 0.000 1.274 1 A CA 0.000 52.229 52.037 0.320 0.000 0.836 1 A CB 0.000 19.232 19.000 0.386 0.000 0.831 2 K N 2.064 122.568 120.400 0.173 0.000 2.227 2 K HA 0.712 5.032 4.320 -0.000 0.000 0.280 2 K C -1.262 175.402 176.600 0.107 0.000 1.041 2 K CA -0.349 56.014 56.287 0.127 0.000 0.905 2 K CB 0.452 33.019 32.500 0.111 0.000 1.068 2 K HN 0.571 nan 8.250 nan 0.000 0.470 3 I N 4.378 124.999 120.570 0.086 0.000 2.436 3 I HA 0.211 4.381 4.170 -0.000 0.000 0.289 3 I C -0.821 175.316 176.117 0.033 0.000 1.010 3 I CA -1.119 60.220 61.300 0.065 0.000 1.098 3 I CB 2.106 40.163 38.000 0.095 0.000 1.266 3 I HN 0.243 nan 8.210 nan 0.000 0.434 4 V N 7.222 127.151 119.914 0.024 0.000 2.347 4 V HA 0.352 4.472 4.120 -0.000 0.000 0.280 4 V C -0.090 176.019 176.094 0.025 0.000 1.021 4 V CA -0.507 61.801 62.300 0.014 0.000 0.847 4 V CB 1.682 33.527 31.823 0.036 0.000 0.990 4 V HN 0.510 nan 8.190 nan 0.000 0.444 5 L N 6.234 127.474 121.223 0.028 0.000 2.280 5 L HA 0.573 4.913 4.340 -0.000 0.000 0.287 5 L C -0.791 176.113 176.870 0.057 0.000 1.023 5 L CA -0.448 54.418 54.840 0.043 0.000 0.819 5 L CB 1.683 43.773 42.059 0.051 0.000 1.212 5 L HN 0.419 nan 8.230 nan 0.000 0.420 6 V N 6.622 126.576 119.914 0.066 0.000 2.347 6 V HA 0.477 4.597 4.120 -0.000 0.000 0.280 6 V C 0.230 176.392 176.094 0.113 0.000 1.021 6 V CA -0.218 62.136 62.300 0.091 0.000 0.847 6 V CB 1.515 33.389 31.823 0.083 0.000 0.990 6 V HN 0.700 nan 8.190 nan 0.000 0.444 7 L N 3.998 125.308 121.223 0.145 0.000 2.532 7 L HA 0.756 5.095 4.340 -0.000 0.000 0.245 7 L C -1.037 175.961 176.870 0.213 0.000 1.319 7 L CA -0.793 54.147 54.840 0.166 0.000 1.365 7 L CB 1.688 43.818 42.059 0.119 0.000 1.736 7 L HN 0.574 nan 8.230 nan 0.000 0.517 19 K N 1.146 121.308 120.400 -0.396 0.000 2.365 19 K HA 0.206 4.526 4.320 -0.000 0.000 0.197 19 K C 0.685 176.906 176.600 -0.633 0.000 1.042 19 K CA -0.015 55.940 56.287 -0.553 0.000 0.987 19 K CB 0.360 32.719 32.500 -0.235 0.000 0.779 19 K HN 0.021 nan 8.250 nan 0.000 0.484 20 L N 1.451 122.423 121.223 -0.418 0.000 2.593 20 L HA -0.189 4.151 4.340 -0.000 0.000 0.287 20 L C 0.434 177.022 176.870 -0.469 0.000 1.243 20 L CA 0.990 55.639 54.840 -0.319 0.000 0.890 20 L CB 0.197 42.147 42.059 -0.182 0.000 1.134 20 L HN 0.296 nan 8.230 nan 0.000 0.502 21 Y N 0.584 120.884 120.300 -0.000 0.000 2.619 21 Y HA 0.111 4.661 4.550 -0.000 0.000 0.273 21 Y C 1.897 177.818 175.900 0.034 0.000 1.175 21 Y CA 0.025 58.135 58.100 0.016 0.000 1.157 21 Y CB 0.443 38.914 38.460 0.018 0.000 1.329 21 Y HN 0.661 nan 8.280 nan 0.000 0.503 22 G N 0.699 109.614 108.800 0.192 0.000 3.332 22 G HA2 0.192 4.152 3.960 -0.000 0.000 0.242 22 G HA3 0.192 4.152 3.960 -0.000 0.000 0.242 22 G C 0.098 175.062 174.900 0.107 0.000 1.276 22 G CA 0.215 45.409 45.100 0.157 0.000 0.988 22 G HN 0.330 nan 8.290 nan 0.000 0.517 23 C N -3.082 116.262 119.300 0.074 0.000 2.595 23 C HA 0.737 5.197 4.460 -0.000 0.000 0.338 23 C C 1.604 176.617 174.990 0.037 0.000 1.219 23 C CA -0.321 58.715 59.018 0.030 0.000 1.811 23 C CB 1.416 29.139 27.740 -0.028 0.000 2.313 23 C HN 0.093 nan 8.230 nan 0.000 0.499 24 T N -0.168 114.394 114.554 0.015 0.000 3.085 24 T HA -0.005 4.345 4.350 -0.000 0.000 0.263 24 T C 1.326 176.039 174.700 0.021 0.000 1.127 24 T CA 1.812 63.930 62.100 0.031 0.000 1.103 24 T CB -0.272 68.615 68.868 0.032 0.000 0.921 24 T HN 0.849 nan 8.240 nan 0.000 0.510 25 E N 0.886 121.087 120.200 0.002 0.000 2.122 25 E HA 0.114 4.464 4.350 -0.000 0.000 0.190 25 E C 2.077 178.693 176.600 0.027 0.000 0.977 25 E CA 0.592 56.994 56.400 0.004 0.000 0.820 25 E CB -0.004 29.683 29.700 -0.021 0.000 0.770 25 E HN 0.251 nan 8.360 nan 0.000 0.462 26 N N 0.454 119.178 118.700 0.040 0.000 2.392 26 N HA 0.025 4.765 4.740 -0.000 0.000 0.177 26 N C -0.521 175.070 175.510 0.136 0.000 1.066 26 N CA 0.292 53.391 53.050 0.082 0.000 0.895 26 N CB 0.324 38.850 38.487 0.065 0.000 0.988 26 N HN -0.026 nan 8.380 nan 0.000 0.457 27 K N 0.767 121.234 120.400 0.112 0.000 3.257 27 K HA -0.171 4.149 4.320 -0.000 0.000 0.270 27 K C -0.005 176.665 176.600 0.116 0.000 0.984 27 K CA 0.198 56.549 56.287 0.106 0.000 0.739 27 K CB -1.915 30.641 32.500 0.093 0.000 1.351 27 K HN 0.205 nan 8.250 nan 0.000 0.463 28 L N -2.405 118.905 121.223 0.146 0.000 4.491 28 L HA -0.359 3.981 4.340 -0.000 0.000 0.433 28 L C 1.327 178.143 176.870 -0.091 0.000 1.135 28 L CA 0.973 55.861 54.840 0.079 0.000 0.971 28 L CB -1.972 40.091 42.059 0.006 0.000 1.949 28 L HN 0.929 nan 8.230 nan 0.000 0.953 29 G N 0.455 109.329 108.800 0.123 0.000 2.180 29 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.263 29 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.263 29 G C 0.555 175.455 174.900 0.000 0.000 0.989 29 G CA 0.699 45.840 45.100 0.067 0.000 0.692 29 G HN 0.902 nan 8.290 nan 0.000 0.526 30 I N -3.274 117.315 120.570 0.032 0.000 3.976 30 I HA 0.720 4.890 4.170 -0.000 0.000 0.337 30 I C 2.009 178.274 176.117 0.247 0.000 1.359 30 I CA 0.636 62.011 61.300 0.125 0.000 1.098 30 I CB 0.101 38.127 38.000 0.043 0.000 1.027 30 I HN 0.085 nan 8.210 nan 0.000 0.394 31 A N 2.300 125.225 122.820 0.175 0.000 1.877 31 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 31 A C 1.984 179.666 177.584 0.163 0.000 1.186 31 A CA 2.071 54.202 52.037 0.156 0.000 0.620 31 A CB -0.628 18.440 19.000 0.114 0.000 0.822 31 A HN 0.542 nan 8.150 nan 0.000 0.443 32 N N -1.946 116.854 118.700 0.167 0.000 2.290 32 N HA -0.114 4.626 4.740 -0.000 0.000 0.179 32 N C 1.358 176.973 175.510 0.174 0.000 1.016 32 N CA 1.059 54.193 53.050 0.140 0.000 0.871 32 N CB -0.584 37.971 38.487 0.114 0.000 0.987 32 N HN 0.741 nan 8.380 nan 0.000 0.431 33 W N 1.852 123.184 121.300 0.054 0.000 2.313 33 W HA -0.085 4.575 4.660 -0.000 0.000 0.293 33 W C 1.615 178.192 176.519 0.097 0.000 1.216 33 W CA 1.217 58.601 57.345 0.066 0.000 1.223 33 W CB -0.164 29.334 29.460 0.063 0.000 1.138 33 W HN 0.006 nan 8.180 nan 0.000 0.535 34 L N -0.131 121.257 121.223 0.275 0.000 2.168 34 L HA -0.061 4.279 4.340 -0.000 0.000 0.203 34 L C 2.654 179.564 176.870 0.067 0.000 1.078 34 L CA 1.101 56.058 54.840 0.195 0.000 0.780 34 L CB -0.822 41.431 42.059 0.323 0.000 0.939 34 L HN -0.188 nan 8.230 nan 0.000 0.451 35 K N 0.170 120.604 120.400 0.057 0.000 2.097 35 K HA -0.156 4.164 4.320 -0.000 0.000 0.205 35 K C 0.907 177.466 176.600 -0.068 0.000 1.050 35 K CA 1.249 57.538 56.287 0.003 0.000 0.938 35 K CB 0.093 32.609 32.500 0.027 0.000 0.718 35 K HN 0.293 nan 8.250 nan 0.000 0.442 36 D N 0.656 121.011 120.400 -0.075 0.000 2.336 36 D HA -0.041 4.599 4.640 -0.000 0.000 0.229 36 D C 0.920 177.099 176.300 -0.202 0.000 1.061 36 D CA 0.541 54.474 54.000 -0.113 0.000 0.875 36 D CB 0.528 41.284 40.800 -0.073 0.000 0.904 36 D HN 0.360 nan 8.370 nan 0.000 0.525 37 Q N -0.789 118.849 119.800 -0.270 0.000 2.247 37 Q HA 0.218 4.558 4.340 -0.000 0.000 0.211 37 Q C 0.833 176.514 176.000 -0.531 0.000 0.861 37 Q CA 0.030 55.598 55.803 -0.393 0.000 0.949 37 Q CB 1.295 29.758 28.738 -0.460 0.000 1.115 37 Q HN 0.254 nan 8.270 nan 0.000 0.507 38 G N 1.197 109.751 108.800 -0.410 0.000 2.130 38 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.216 38 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.216 38 G C -0.254 174.368 174.900 -0.464 0.000 0.999 38 G CA -0.307 44.552 45.100 -0.403 0.000 0.686 38 G HN 0.333 nan 8.290 nan 0.000 0.515 39 H N 0.016 118.994 119.070 -0.153 0.000 2.525 39 H HA 0.541 5.097 4.556 -0.000 0.000 0.340 39 H C -0.051 175.259 175.328 -0.030 0.000 1.168 39 H CA -0.389 55.598 56.048 -0.101 0.000 1.247 39 H CB 1.617 31.307 29.762 -0.120 0.000 1.568 39 H HN 0.402 nan 8.280 nan 0.000 0.536 40 E N 2.034 122.317 120.200 0.139 0.000 2.146 40 E HA 0.210 4.560 4.350 -0.000 0.000 0.282 40 E C -1.147 175.505 176.600 0.087 0.000 0.989 40 E CA -0.852 55.599 56.400 0.086 0.000 0.799 40 E CB 0.761 30.500 29.700 0.065 0.000 1.088 40 E HN 0.194 nan 8.360 nan 0.000 0.397 41 L N 6.879 128.142 121.223 0.067 0.000 2.265 41 L HA 0.350 4.689 4.340 -0.000 0.000 0.289 41 L C -1.075 175.794 176.870 -0.002 0.000 1.033 41 L CA -0.513 54.360 54.840 0.054 0.000 0.814 41 L CB 0.974 43.083 42.059 0.084 0.000 1.203 41 L HN 0.526 nan 8.230 nan 0.000 0.423 42 I N 4.245 124.785 120.570 -0.050 0.000 2.315 42 I HA 0.264 4.434 4.170 -0.000 0.000 0.291 42 I C 0.335 176.417 176.117 -0.058 0.000 1.006 42 I CA -0.128 61.089 61.300 -0.137 0.000 1.265 42 I CB 1.108 38.887 38.000 -0.368 0.000 1.387 42 I HN 0.536 nan 8.210 nan 0.000 0.475 43 T N 5.111 119.649 114.554 -0.027 0.000 2.792 43 T HA 0.531 4.881 4.350 -0.000 0.000 0.280 43 T C -0.351 174.368 174.700 0.030 0.000 0.990 43 T CA -0.162 61.949 62.100 0.017 0.000 0.960 43 T CB 1.044 69.934 68.868 0.037 0.000 0.939 43 T HN 0.805 nan 8.240 nan 0.000 0.439 44 T N 2.392 116.979 114.554 0.055 0.000 2.865 44 T HA 0.749 5.099 4.350 -0.000 0.000 0.294 44 T C -1.014 173.754 174.700 0.113 0.000 1.119 44 T CA -0.477 61.672 62.100 0.081 0.000 1.007 44 T CB 1.860 70.784 68.868 0.094 0.000 1.225 44 T HN 0.672 nan 8.240 nan 0.000 0.515 54 L N 1.614 122.938 121.223 0.169 0.000 2.043 54 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 54 L C 1.857 178.807 176.870 0.133 0.000 1.075 54 L CA 2.736 57.677 54.840 0.169 0.000 0.752 54 L CB -0.747 41.383 42.059 0.119 0.000 0.891 54 L HN 0.457 nan 8.230 nan 0.000 0.432 55 D N -0.844 119.604 120.400 0.080 0.000 2.264 55 D HA -0.168 4.472 4.640 -0.000 0.000 0.208 55 D C 2.118 178.417 176.300 -0.002 0.000 0.966 55 D CA 0.972 54.998 54.000 0.043 0.000 0.864 55 D CB 0.032 40.850 40.800 0.031 0.000 0.933 55 D HN 0.623 nan 8.370 nan 0.000 0.499 56 Q N -0.300 119.465 119.800 -0.059 0.000 2.124 56 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 56 Q C 1.458 177.280 176.000 -0.295 0.000 0.977 56 Q CA 0.950 56.615 55.803 -0.231 0.000 0.850 56 Q CB 0.053 28.531 28.738 -0.434 0.000 0.901 56 Q HN 0.532 nan 8.270 nan 0.000 0.429 57 H N -0.978 118.115 119.070 0.040 0.000 2.622 57 H HA 0.160 4.716 4.556 -0.000 0.000 0.269 57 H C 1.846 177.199 175.328 0.042 0.000 0.977 57 H CA 0.100 56.173 56.048 0.042 0.000 1.179 57 H CB 0.533 30.322 29.762 0.046 0.000 1.458 57 H HN 0.212 nan 8.280 nan 0.000 0.531 58 I N 1.523 122.166 120.570 0.123 0.000 2.226 58 I HA -0.155 4.015 4.170 -0.000 0.000 0.245 58 I C -0.584 175.575 176.117 0.070 0.000 1.100 58 I CA 0.906 62.259 61.300 0.089 0.000 1.374 58 I CB -0.961 37.080 38.000 0.068 0.000 1.057 58 I HN 0.128 nan 8.210 nan 0.000 0.413 59 P HA -0.178 nan 4.420 nan 0.000 0.217 59 P C 0.553 177.888 177.300 0.058 0.000 1.148 59 P CA 1.600 64.728 63.100 0.047 0.000 0.828 59 P CB -0.154 31.564 31.700 0.030 0.000 0.783 60 D N -2.318 118.127 120.400 0.075 0.000 2.433 60 D HA 0.155 4.795 4.640 -0.000 0.000 0.211 60 D C 0.331 176.690 176.300 0.098 0.000 1.114 60 D CA -0.313 53.737 54.000 0.084 0.000 0.837 60 D CB -0.618 40.233 40.800 0.086 0.000 0.984 60 D HN -0.041 nan 8.370 nan 0.000 0.505 61 A N 0.971 123.850 122.820 0.098 0.000 2.451 61 A HA 0.127 4.446 4.320 -0.000 0.000 0.266 61 A C 0.903 178.532 177.584 0.076 0.000 1.119 61 A CA -0.208 51.883 52.037 0.089 0.000 0.786 61 A CB 0.317 19.365 19.000 0.080 0.000 1.061 61 A HN 0.032 nan 8.150 nan 0.000 0.503 62 D N 1.612 122.068 120.400 0.093 0.000 2.194 62 D HA 0.053 4.693 4.640 -0.000 0.000 0.204 62 D C 0.205 176.504 176.300 -0.001 0.000 0.964 62 D CA 1.450 55.514 54.000 0.106 0.000 0.846 62 D CB 0.222 41.147 40.800 0.208 0.000 0.962 62 D HN 0.597 nan 8.370 nan 0.000 0.490 63 I N 0.829 121.382 120.570 -0.029 0.000 2.619 63 I HA 0.323 4.493 4.170 -0.000 0.000 0.292 63 I C -0.781 175.298 176.117 -0.063 0.000 1.100 63 I CA -0.636 60.584 61.300 -0.133 0.000 1.043 63 I CB 2.931 40.825 38.000 -0.177 0.000 1.239 63 I HN -0.305 nan 8.210 nan 0.000 0.420 64 I N 6.385 126.906 120.570 -0.081 0.000 2.418 64 I HA 0.458 4.628 4.170 -0.000 0.000 0.287 64 I C -0.672 175.416 176.117 -0.048 0.000 1.008 64 I CA -0.450 60.828 61.300 -0.036 0.000 1.104 64 I CB 1.856 39.845 38.000 -0.017 0.000 1.264 64 I HN 0.334 nan 8.210 nan 0.000 0.438 65 I N 5.882 126.440 120.570 -0.020 0.000 2.354 65 I HA 0.404 4.574 4.170 -0.000 0.000 0.292 65 I C 0.375 176.500 176.117 0.014 0.000 0.989 65 I CA -0.211 61.080 61.300 -0.015 0.000 1.188 65 I CB 1.740 39.736 38.000 -0.006 0.000 1.342 65 I HN 0.599 nan 8.210 nan 0.000 0.457 66 T N 0.854 115.420 114.554 0.020 0.000 2.910 66 T HA 0.660 5.010 4.350 -0.000 0.000 0.287 66 T C -0.293 174.407 174.700 -0.000 0.000 1.050 66 T CA -0.730 61.392 62.100 0.037 0.000 1.011 66 T CB 2.113 71.065 68.868 0.140 0.000 1.195 66 T HN 0.414 nan 8.240 nan 0.000 0.540 67 T N 2.239 116.761 114.554 -0.054 0.000 2.886 67 T HA 0.538 4.888 4.350 -0.000 0.000 0.292 67 T C -2.330 172.231 174.700 -0.231 0.000 1.012 67 T CA -1.379 60.682 62.100 -0.066 0.000 0.982 67 T CB 1.948 70.859 68.868 0.071 0.000 1.018 67 T HN 0.402 nan 8.240 nan 0.000 0.451 68 P HA 0.192 nan 4.420 nan 0.000 0.245 68 P C 0.478 177.457 177.300 -0.535 0.000 1.212 68 P CA 0.383 63.191 63.100 -0.486 0.000 0.774 68 P CB -0.097 31.316 31.700 -0.478 0.000 0.999 69 F N -2.289 117.636 119.950 -0.042 0.000 2.746 69 F HA 0.187 4.714 4.527 -0.000 0.000 0.297 69 F C 0.942 176.822 175.800 0.134 0.000 1.113 69 F CA 0.294 58.332 58.000 0.064 0.000 1.367 69 F CB 0.022 39.048 39.000 0.044 0.000 1.111 69 F HN -0.048 nan 8.300 nan 0.000 0.590 70 H N 0.500 119.588 119.070 0.030 0.000 2.596 70 H HA 0.267 4.823 4.556 -0.000 0.000 0.240 70 H C -2.816 172.401 175.328 -0.185 0.000 1.406 70 H CA -2.402 53.609 56.048 -0.062 0.000 1.504 70 H CB 0.783 30.549 29.762 0.006 0.000 1.688 70 H HN -0.245 nan 8.280 nan 0.000 0.546 71 P HA 0.239 nan 4.420 nan 0.000 0.282 71 P C -0.395 176.595 177.300 -0.517 0.000 1.274 71 P CA -0.315 62.360 63.100 -0.708 0.000 0.770 71 P CB 1.130 32.244 31.700 -0.976 0.000 0.867 72 A N 4.718 127.371 122.820 -0.279 0.000 2.409 72 A HA 0.257 4.577 4.320 -0.000 0.000 0.267 72 A C -0.510 177.052 177.584 -0.036 0.000 1.127 72 A CA -0.351 51.645 52.037 -0.068 0.000 0.795 72 A CB -0.470 18.547 19.000 0.028 0.000 1.061 72 A HN 0.456 nan 8.150 nan 0.000 0.502 73 Y N 3.008 123.342 120.300 0.057 0.000 2.480 73 Y HA 0.146 4.696 4.550 -0.000 0.000 0.341 73 Y C 0.578 176.508 175.900 0.049 0.000 1.031 73 Y CA -0.145 57.998 58.100 0.072 0.000 1.295 73 Y CB 0.519 38.994 38.460 0.025 0.000 1.162 73 Y HN 0.428 nan 8.280 nan 0.000 0.523 74 I N 5.071 125.701 120.570 0.101 0.000 2.224 74 I HA 0.054 4.224 4.170 -0.000 0.000 0.293 74 I C 0.697 176.857 176.117 0.071 0.000 1.155 74 I CA -0.367 60.966 61.300 0.055 0.000 1.297 74 I CB -1.107 36.880 38.000 -0.022 0.000 1.487 74 I HN 0.541 nan 8.210 nan 0.000 0.564 75 T N 0.676 115.282 114.554 0.087 0.000 2.816 75 T HA 0.185 4.535 4.350 -0.000 0.000 0.282 75 T C 1.374 176.083 174.700 0.015 0.000 0.993 75 T CA -0.598 61.534 62.100 0.053 0.000 0.994 75 T CB 1.864 70.749 68.868 0.029 0.000 1.025 75 T HN 0.408 nan 8.240 nan 0.000 0.529 76 K N 0.540 120.883 120.400 -0.096 0.000 2.059 76 K HA -0.264 4.056 4.320 -0.000 0.000 0.212 76 K C 2.057 178.573 176.600 -0.139 0.000 1.050 76 K CA 2.466 58.560 56.287 -0.320 0.000 0.927 76 K CB -0.609 31.508 32.500 -0.637 0.000 0.714 76 K HN 0.860 nan 8.250 nan 0.000 0.447 77 E N 0.514 120.659 120.200 -0.091 0.000 2.058 77 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 77 E C 2.138 178.751 176.600 0.023 0.000 0.997 77 E CA 1.602 57.985 56.400 -0.028 0.000 0.801 77 E CB -0.047 29.636 29.700 -0.028 0.000 0.746 77 E HN 0.299 nan 8.360 nan 0.000 0.450 78 R N -0.237 120.283 120.500 0.033 0.000 2.092 78 R HA -0.027 4.313 4.340 -0.000 0.000 0.231 78 R C 2.532 178.872 176.300 0.068 0.000 1.119 78 R CA 1.465 57.596 56.100 0.050 0.000 0.970 78 R CB -0.383 29.950 30.300 0.055 0.000 0.864 78 R HN 0.284 nan 8.270 nan 0.000 0.440 79 I N 0.995 121.623 120.570 0.098 0.000 2.163 79 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 79 I C 1.642 177.835 176.117 0.126 0.000 1.085 79 I CA 1.404 62.780 61.300 0.128 0.000 1.347 79 I CB -0.311 37.826 38.000 0.229 0.000 1.044 79 I HN 0.099 nan 8.210 nan 0.000 0.408 80 D N 0.923 121.421 120.400 0.162 0.000 2.116 80 D HA -0.186 4.454 4.640 -0.000 0.000 0.193 80 D C 2.092 178.436 176.300 0.073 0.000 0.998 80 D CA 1.244 55.319 54.000 0.126 0.000 0.836 80 D CB -0.207 40.658 40.800 0.109 0.000 0.951 80 D HN 0.192 nan 8.370 nan 0.000 0.449 81 K N 0.258 120.693 120.400 0.059 0.000 2.366 81 K HA 0.140 4.460 4.320 -0.000 0.000 0.198 81 K C 0.621 177.247 176.600 0.045 0.000 1.044 81 K CA 0.130 56.444 56.287 0.044 0.000 0.973 81 K CB 0.081 32.602 32.500 0.036 0.000 0.767 81 K HN 0.013 nan 8.250 nan 0.000 0.475 82 A N 2.539 125.388 122.820 0.049 0.000 2.990 82 A HA 0.100 4.420 4.320 -0.000 0.000 0.282 82 A C 1.070 178.679 177.584 0.042 0.000 1.688 82 A CA -0.137 51.928 52.037 0.046 0.000 1.391 82 A CB -0.011 19.014 19.000 0.042 0.000 1.112 82 A HN -0.088 nan 8.150 nan 0.000 0.588 83 K N 0.843 121.268 120.400 0.043 0.000 2.288 83 K HA -0.031 4.289 4.320 -0.000 0.000 0.201 83 K C 1.045 177.672 176.600 0.046 0.000 1.048 83 K CA 1.029 57.340 56.287 0.040 0.000 0.956 83 K CB 0.169 32.691 32.500 0.038 0.000 0.746 83 K HN 0.569 nan 8.250 nan 0.000 0.461 84 K N 0.356 120.789 120.400 0.056 0.000 2.367 84 K HA 0.134 4.454 4.320 -0.000 0.000 0.194 84 K C 0.818 177.462 176.600 0.074 0.000 1.027 84 K CA -0.168 56.162 56.287 0.072 0.000 1.075 84 K CB 0.333 32.883 32.500 0.084 0.000 0.845 84 K HN 0.103 nan 8.250 nan 0.000 0.529 85 L N 2.408 123.660 121.223 0.050 0.000 2.584 85 L HA -0.072 4.268 4.340 -0.000 0.000 0.272 85 L C 1.042 177.929 176.870 0.029 0.000 1.195 85 L CA 0.660 55.516 54.840 0.028 0.000 0.920 85 L CB 0.436 42.500 42.059 0.008 0.000 1.173 85 L HN 0.056 nan 8.230 nan 0.000 0.489 86 K N 4.280 124.696 120.400 0.026 0.000 2.474 86 K HA 0.257 4.577 4.320 -0.000 0.000 0.204 86 K C -0.710 175.854 176.600 -0.059 0.000 1.220 86 K CA -0.055 56.276 56.287 0.074 0.000 0.966 86 K CB 1.060 33.759 32.500 0.332 0.000 1.049 86 K HN 0.386 nan 8.250 nan 0.000 0.554 87 L N 0.903 121.998 121.223 -0.214 0.000 2.543 87 L HA 0.351 4.691 4.340 -0.000 0.000 0.265 87 L C -1.702 175.020 176.870 -0.247 0.000 0.945 87 L CA -0.667 53.975 54.840 -0.331 0.000 0.869 87 L CB 2.165 43.775 42.059 -0.749 0.000 1.294 87 L HN -0.277 nan 8.230 nan 0.000 0.405 88 V N 5.300 125.093 119.914 -0.203 0.000 2.417 88 V HA 0.664 4.784 4.120 -0.000 0.000 0.291 88 V C -0.518 175.474 176.094 -0.170 0.000 1.024 88 V CA -0.696 61.508 62.300 -0.160 0.000 0.861 88 V CB 1.831 33.574 31.823 -0.133 0.000 0.985 88 V HN 0.502 nan 8.190 nan 0.000 0.436 89 V N 5.289 125.121 119.914 -0.136 0.000 2.448 89 V HA 0.439 4.559 4.120 -0.000 0.000 0.295 89 V C -0.193 175.855 176.094 -0.077 0.000 1.025 89 V CA -0.666 61.560 62.300 -0.124 0.000 0.859 89 V CB 2.093 33.842 31.823 -0.122 0.000 0.988 89 V HN 0.616 nan 8.190 nan 0.000 0.431 90 V N 4.183 124.051 119.914 -0.077 0.000 2.364 90 V HA 0.479 4.599 4.120 -0.000 0.000 0.272 90 V C 0.786 176.829 176.094 -0.086 0.000 1.036 90 V CA -0.382 61.888 62.300 -0.051 0.000 0.880 90 V CB 1.428 33.230 31.823 -0.035 0.000 0.991 90 V HN 0.983 nan 8.190 nan 0.000 0.460 91 A N 4.685 127.449 122.820 -0.093 0.000 2.990 91 A HA 0.726 5.046 4.320 -0.000 0.000 0.282 91 A C 0.916 178.268 177.584 -0.386 0.000 1.688 91 A CA 0.632 52.600 52.037 -0.115 0.000 1.391 91 A CB -0.787 18.193 19.000 -0.033 0.000 1.112 91 A HN 1.555 nan 8.150 nan 0.000 0.588 92 G N -0.843 107.674 108.800 -0.473 0.000 2.260 92 G HA2 0.313 4.273 3.960 -0.000 0.000 0.250 92 G HA3 0.313 4.273 3.960 -0.000 0.000 0.250 92 G C -1.318 173.423 174.900 -0.265 0.000 1.340 92 G CA -0.091 44.491 45.100 -0.864 0.000 1.056 92 G HN 1.043 nan 8.290 nan 0.000 0.471 93 V N 0.757 120.568 119.914 -0.173 0.000 2.623 93 V HA 0.847 4.967 4.120 -0.000 0.000 0.304 93 V C 0.493 176.552 176.094 -0.058 0.000 1.054 93 V CA 0.618 62.890 62.300 -0.047 0.000 0.882 93 V CB 1.010 32.859 31.823 0.043 0.000 1.002 93 V HN 2.670 nan 8.190 nan 0.000 0.424 94 G N 3.028 111.810 108.800 -0.031 0.000 2.944 94 G HA2 0.174 4.134 3.960 -0.000 0.000 0.471 94 G HA3 0.174 4.134 3.960 -0.000 0.000 0.471 94 G C -0.162 174.762 174.900 0.039 0.000 1.388 94 G CA -0.089 45.003 45.100 -0.013 0.000 1.087 94 G HN 1.197 nan 8.290 nan 0.000 0.596 95 S N 0.176 115.875 115.700 -0.000 0.000 2.593 95 S HA 0.214 4.684 4.470 -0.000 0.000 0.236 95 S C 1.092 175.612 174.600 -0.133 0.000 0.991 95 S CA 0.741 58.870 58.200 -0.118 0.000 0.963 95 S CB 0.371 63.495 63.200 -0.126 0.000 0.865 95 S HN 0.522 nan 8.310 nan 0.000 0.488 96 D N 2.633 123.047 120.400 0.024 0.000 2.190 96 D HA -0.229 4.411 4.640 -0.000 0.000 0.200 96 D C 1.786 178.114 176.300 0.047 0.000 0.992 96 D CA 1.633 55.661 54.000 0.047 0.000 0.854 96 D CB -0.474 40.369 40.800 0.072 0.000 0.936 96 D HN 0.787 nan 8.370 nan 0.000 0.462 97 H N -0.210 118.763 119.070 -0.162 0.000 2.539 97 H HA 0.204 4.760 4.556 -0.000 0.000 0.267 97 H C 0.290 175.529 175.328 -0.149 0.000 0.982 97 H CA -0.036 55.806 56.048 -0.344 0.000 1.146 97 H CB -0.272 29.006 29.762 -0.806 0.000 1.382 97 H HN 0.180 nan 8.280 nan 0.000 0.577 98 I N 1.933 122.246 120.570 -0.428 0.000 2.377 98 I HA 0.045 4.215 4.170 -0.000 0.000 0.293 98 I C 0.029 176.093 176.117 -0.087 0.000 0.987 98 I CA -0.797 60.331 61.300 -0.286 0.000 1.185 98 I CB 1.920 39.689 38.000 -0.386 0.000 1.341 98 I HN -0.104 nan 8.210 nan 0.000 0.455 99 D N 6.862 127.260 120.400 -0.004 0.000 2.551 99 D HA 0.145 4.785 4.640 -0.000 0.000 0.223 99 D C 1.043 177.384 176.300 0.067 0.000 1.144 99 D CA 0.149 54.185 54.000 0.061 0.000 1.025 99 D CB 0.455 41.315 40.800 0.100 0.000 1.085 99 D HN 0.468 nan 8.370 nan 0.000 0.506 100 L N 1.313 122.555 121.223 0.031 0.000 2.083 100 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 100 L C 1.724 178.633 176.870 0.065 0.000 1.083 100 L CA 0.782 55.625 54.840 0.006 0.000 0.752 100 L CB -0.073 42.001 42.059 0.025 0.000 0.899 100 L HN 0.157 nan 8.230 nan 0.000 0.433 101 D N -0.899 119.591 120.400 0.149 0.000 2.144 101 D HA -0.213 4.427 4.640 -0.000 0.000 0.200 101 D C 1.919 178.305 176.300 0.143 0.000 0.978 101 D CA 1.142 55.247 54.000 0.175 0.000 0.833 101 D CB -0.160 40.729 40.800 0.149 0.000 0.961 101 D HN 0.264 nan 8.370 nan 0.000 0.470 102 Y N 1.453 121.766 120.300 0.021 0.000 2.145 102 Y HA -0.144 4.406 4.550 -0.000 0.000 0.286 102 Y C 2.201 178.092 175.900 -0.014 0.000 1.145 102 Y CA 1.054 59.157 58.100 0.005 0.000 1.148 102 Y CB -0.498 37.963 38.460 0.002 0.000 0.981 102 Y HN -0.112 nan 8.280 nan 0.000 0.507 103 I N 0.307 120.807 120.570 -0.118 0.000 2.151 103 I HA -0.408 3.762 4.170 -0.000 0.000 0.243 103 I C 2.342 178.325 176.117 -0.223 0.000 1.080 103 I CA 2.061 63.240 61.300 -0.202 0.000 1.339 103 I CB -0.685 37.235 38.000 -0.133 0.000 1.039 103 I HN 0.284 nan 8.210 nan 0.000 0.409 104 N N 0.726 119.326 118.700 -0.168 0.000 2.094 104 N HA -0.301 4.439 4.740 -0.000 0.000 0.191 104 N C 1.909 177.354 175.510 -0.107 0.000 1.023 104 N CA 1.763 54.735 53.050 -0.130 0.000 0.857 104 N CB -0.167 38.309 38.487 -0.017 0.000 1.013 104 N HN 0.357 nan 8.380 nan 0.000 0.426 105 Q N -0.676 119.051 119.800 -0.122 0.000 2.119 105 Q HA -0.131 4.209 4.340 -0.000 0.000 0.201 105 Q C 1.720 177.604 176.000 -0.192 0.000 0.972 105 Q CA 1.958 57.690 55.803 -0.117 0.000 0.847 105 Q CB -0.269 28.427 28.738 -0.069 0.000 0.903 105 Q HN 0.668 nan 8.270 nan 0.000 0.433 106 T N -3.547 110.795 114.554 -0.352 0.000 2.881 106 T HA -0.019 4.331 4.350 -0.000 0.000 0.270 106 T C 1.514 176.111 174.700 -0.171 0.000 1.068 106 T CA 1.179 63.086 62.100 -0.322 0.000 1.131 106 T CB -0.453 68.161 68.868 -0.425 0.000 0.871 106 T HN 0.598 nan 8.240 nan 0.000 0.479 107 G N 1.354 110.067 108.800 -0.144 0.000 2.184 107 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.264 107 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.264 107 G C 0.099 174.945 174.900 -0.089 0.000 0.975 107 G CA 0.344 45.386 45.100 -0.095 0.000 0.642 107 G HN 0.719 nan 8.290 nan 0.000 0.536 108 K N 0.660 120.995 120.400 -0.108 0.000 2.436 108 K HA 0.215 4.535 4.320 -0.000 0.000 0.275 108 K C 0.427 176.977 176.600 -0.083 0.000 0.999 108 K CA 0.145 56.381 56.287 -0.085 0.000 0.980 108 K CB 0.372 32.819 32.500 -0.090 0.000 0.919 108 K HN 0.003 nan 8.250 nan 0.000 0.484 109 K N 4.143 124.507 120.400 -0.059 0.000 2.307 109 K HA 0.214 4.534 4.320 -0.000 0.000 0.240 109 K C -0.231 176.335 176.600 -0.058 0.000 1.214 109 K CA 0.175 56.424 56.287 -0.063 0.000 1.149 109 K CB -0.407 32.064 32.500 -0.049 0.000 1.668 109 K HN 0.443 nan 8.250 nan 0.000 0.314 110 I N 1.111 121.630 120.570 -0.085 0.000 2.389 110 I HA 0.115 4.285 4.170 -0.000 0.000 0.288 110 I C 0.105 176.145 176.117 -0.127 0.000 0.999 110 I CA -0.548 60.699 61.300 -0.088 0.000 1.129 110 I CB 1.774 39.718 38.000 -0.093 0.000 1.288 110 I HN 0.110 nan 8.210 nan 0.000 0.444 111 S N 4.921 120.545 115.700 -0.126 0.000 2.562 111 S HA 0.514 4.984 4.470 -0.000 0.000 0.275 111 S C -0.184 174.287 174.600 -0.215 0.000 1.281 111 S CA -0.559 57.533 58.200 -0.179 0.000 1.045 111 S CB 1.685 64.782 63.200 -0.173 0.000 0.962 111 S HN 0.328 nan 8.310 nan 0.000 0.503 112 V N 4.399 124.171 119.914 -0.236 0.000 2.444 112 V HA 0.535 4.655 4.120 -0.000 0.000 0.294 112 V C -0.691 175.259 176.094 -0.240 0.000 1.022 112 V CA -0.532 61.634 62.300 -0.223 0.000 0.850 112 V CB 1.181 32.884 31.823 -0.200 0.000 0.992 112 V HN 0.676 nan 8.190 nan 0.000 0.426 113 L N 4.749 125.829 121.223 -0.238 0.000 2.388 113 L HA 0.737 5.077 4.340 -0.000 0.000 0.264 113 L C -0.279 176.501 176.870 -0.150 0.000 0.998 113 L CA -0.238 54.461 54.840 -0.234 0.000 0.817 113 L CB 2.425 44.273 42.059 -0.350 0.000 1.338 113 L HN 0.880 nan 8.230 nan 0.000 0.414 114 E N 0.733 120.870 120.200 -0.105 0.000 2.410 114 E HA 0.569 4.919 4.350 -0.000 0.000 0.269 114 E C -1.422 175.162 176.600 -0.027 0.000 0.937 114 E CA -0.989 55.372 56.400 -0.065 0.000 0.793 114 E CB 2.024 31.693 29.700 -0.052 0.000 1.314 114 E HN 0.146 nan 8.360 nan 0.000 0.447 115 V N 2.237 122.153 119.914 0.003 0.000 2.096 115 V HA 0.125 4.245 4.120 -0.000 0.000 0.259 115 V C -0.128 176.018 176.094 0.086 0.000 1.420 115 V CA -0.363 61.974 62.300 0.061 0.000 1.336 115 V CB -0.556 31.344 31.823 0.129 0.000 1.394 115 V HN 0.687 nan 8.190 nan 0.000 0.494 116 T N 2.588 117.175 114.554 0.055 0.000 2.933 116 T HA 0.341 4.691 4.350 -0.000 0.000 0.306 116 T C 1.461 176.206 174.700 0.075 0.000 1.045 116 T CA 1.171 63.306 62.100 0.059 0.000 1.143 116 T CB 0.744 69.636 68.868 0.041 0.000 1.003 116 T HN 1.102 nan 8.240 nan 0.000 0.540 117 G N 2.154 111.005 108.800 0.084 0.000 2.225 117 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.254 117 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.254 117 G C 1.193 176.148 174.900 0.093 0.000 0.988 117 G CA 0.711 45.858 45.100 0.078 0.000 0.625 117 G HN 1.014 nan 8.290 nan 0.000 0.527 118 S N 0.945 116.733 115.700 0.146 0.000 2.489 118 S HA -0.021 4.449 4.470 -0.000 0.000 0.228 118 S C 1.826 176.512 174.600 0.143 0.000 0.995 118 S CA 1.363 59.650 58.200 0.145 0.000 0.934 118 S CB -0.207 63.157 63.200 0.274 0.000 0.771 118 S HN 0.932 nan 8.310 nan 0.000 0.522 119 N N 1.866 120.707 118.700 0.235 0.000 2.322 119 N HA -0.012 4.728 4.740 -0.000 0.000 0.181 119 N C 1.660 177.241 175.510 0.119 0.000 1.088 119 N CA 0.986 54.176 53.050 0.234 0.000 0.885 119 N CB -0.437 38.236 38.487 0.310 0.000 1.013 119 N HN 0.501 nan 8.380 nan 0.000 0.472 120 V N -1.080 118.889 119.914 0.091 0.000 2.379 120 V HA -0.057 4.063 4.120 -0.000 0.000 0.245 120 V C 2.244 178.365 176.094 0.045 0.000 1.044 120 V CA 0.937 63.279 62.300 0.069 0.000 1.036 120 V CB -0.975 30.888 31.823 0.067 0.000 0.664 120 V HN 0.026 nan 8.190 nan 0.000 0.453 121 V N 1.328 121.259 119.914 0.029 0.000 2.295 121 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 121 V C 2.913 179.011 176.094 0.006 0.000 1.049 121 V CA 2.469 64.776 62.300 0.012 0.000 1.024 121 V CB -0.913 30.910 31.823 0.001 0.000 0.648 121 V HN 0.641 nan 8.190 nan 0.000 0.447 122 S N 0.118 115.819 115.700 0.002 0.000 2.359 122 S HA -0.181 4.289 4.470 -0.000 0.000 0.224 122 S C 1.981 176.585 174.600 0.007 0.000 1.035 122 S CA 1.682 59.877 58.200 -0.009 0.000 1.018 122 S CB -0.314 62.869 63.200 -0.029 0.000 0.876 122 S HN 0.409 nan 8.310 nan 0.000 0.448 123 V N 1.897 121.826 119.914 0.025 0.000 2.453 123 V HA -0.084 4.036 4.120 -0.000 0.000 0.247 123 V C 2.648 178.771 176.094 0.047 0.000 1.048 123 V CA 1.394 63.715 62.300 0.034 0.000 1.049 123 V CB -1.269 30.583 31.823 0.049 0.000 0.672 123 V HN 0.528 nan 8.190 nan 0.000 0.457 124 A N -0.213 122.624 122.820 0.027 0.000 1.940 124 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 124 A C 2.197 179.775 177.584 -0.011 0.000 1.176 124 A CA 1.960 54.001 52.037 0.005 0.000 0.631 124 A CB -0.452 18.546 19.000 -0.003 0.000 0.814 124 A HN 0.610 nan 8.150 nan 0.000 0.446 125 E N -1.610 118.588 120.200 -0.002 0.000 2.077 125 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 125 E C 1.935 178.513 176.600 -0.036 0.000 0.989 125 E CA 1.334 57.720 56.400 -0.023 0.000 0.800 125 E CB -0.253 29.439 29.700 -0.014 0.000 0.746 125 E HN 0.867 nan 8.360 nan 0.000 0.452 126 H N 0.122 119.136 119.070 -0.093 0.000 2.353 126 H HA -0.104 4.452 4.556 -0.000 0.000 0.300 126 H C 1.980 177.243 175.328 -0.107 0.000 1.090 126 H CA 1.561 57.542 56.048 -0.110 0.000 1.327 126 H CB 0.064 29.745 29.762 -0.135 0.000 1.383 126 H HN -0.064 nan 8.280 nan 0.000 0.508 127 V N -0.530 119.394 119.914 0.017 0.000 2.261 127 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 127 V C 2.460 178.468 176.094 -0.143 0.000 1.047 127 V CA 1.702 63.971 62.300 -0.051 0.000 1.015 127 V CB -0.583 31.218 31.823 -0.036 0.000 0.642 127 V HN 0.326 nan 8.190 nan 0.000 0.446 128 V N -0.436 119.385 119.914 -0.156 0.000 2.343 128 V HA -0.367 3.753 4.120 -0.000 0.000 0.247 128 V C 2.322 178.256 176.094 -0.268 0.000 1.051 128 V CA 2.530 64.688 62.300 -0.236 0.000 1.036 128 V CB -0.654 31.032 31.823 -0.228 0.000 0.654 128 V HN 0.559 nan 8.190 nan 0.000 0.451 129 M N 0.142 119.599 119.600 -0.239 0.000 2.082 129 M HA -0.261 4.219 4.480 -0.000 0.000 0.258 129 M C 2.258 178.386 176.300 -0.288 0.000 1.071 129 M CA 2.736 57.873 55.300 -0.271 0.000 1.103 129 M CB -0.487 31.931 32.600 -0.304 0.000 1.307 129 M HN 0.418 nan 8.290 nan 0.000 0.409 130 T N 1.097 115.473 114.554 -0.297 0.000 2.720 130 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 130 T C 1.734 176.301 174.700 -0.222 0.000 1.037 130 T CA 1.954 63.908 62.100 -0.243 0.000 1.144 130 T CB -0.292 68.451 68.868 -0.208 0.000 0.864 130 T HN 0.473 nan 8.240 nan 0.000 0.444 131 M N 0.299 119.753 119.600 -0.244 0.000 2.080 131 M HA -0.059 4.420 4.480 -0.000 0.000 0.260 131 M C 2.243 178.333 176.300 -0.350 0.000 1.068 131 M CA 1.688 56.815 55.300 -0.289 0.000 1.109 131 M CB -0.593 31.832 32.600 -0.293 0.000 1.342 131 M HN 0.205 nan 8.290 nan 0.000 0.405 132 L N -0.891 120.139 121.223 -0.321 0.000 2.056 132 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 132 L C 2.432 179.171 176.870 -0.219 0.000 1.078 132 L CA 0.712 55.379 54.840 -0.288 0.000 0.749 132 L CB -0.539 41.363 42.059 -0.261 0.000 0.901 132 L HN 0.093 nan 8.230 nan 0.000 0.433 133 V N 0.164 119.959 119.914 -0.199 0.000 2.287 133 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 133 V C 2.373 178.447 176.094 -0.034 0.000 1.053 133 V CA 1.810 64.057 62.300 -0.089 0.000 1.027 133 V CB -0.324 31.443 31.823 -0.092 0.000 0.646 133 V HN 0.320 nan 8.190 nan 0.000 0.447 134 L N -0.704 120.447 121.223 -0.120 0.000 1.994 134 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 134 L C 2.467 179.166 176.870 -0.286 0.000 1.071 134 L CA 1.273 56.048 54.840 -0.108 0.000 0.745 134 L CB -0.709 41.287 42.059 -0.104 0.000 0.892 134 L HN 0.186 nan 8.230 nan 0.000 0.431 135 V N -0.086 119.446 119.914 -0.636 0.000 2.295 135 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 135 V C 2.324 178.294 176.094 -0.207 0.000 1.049 135 V CA 1.762 63.558 62.300 -0.840 0.000 1.024 135 V CB -0.663 30.597 31.823 -0.938 0.000 0.648 135 V HN 0.430 nan 8.190 nan 0.000 0.447 136 R N 0.040 120.470 120.500 -0.118 0.000 2.313 136 R HA 0.078 4.418 4.340 -0.000 0.000 0.199 136 R C 0.804 177.148 176.300 0.074 0.000 0.958 136 R CA 0.353 56.457 56.100 0.007 0.000 1.047 136 R CB -0.326 29.977 30.300 0.004 0.000 0.955 136 R HN 0.510 nan 8.270 nan 0.000 0.481 137 N N -0.169 118.591 118.700 0.100 0.000 2.754 137 N HA -0.237 4.503 4.740 -0.000 0.000 0.248 137 N C 0.218 175.793 175.510 0.108 0.000 1.093 137 N CA 0.272 53.398 53.050 0.127 0.000 0.699 137 N CB -1.461 37.098 38.487 0.120 0.000 1.016 137 N HN 0.345 nan 8.380 nan 0.000 0.552 138 F N -0.274 119.674 119.950 -0.003 0.000 2.186 138 F HA -0.024 4.503 4.527 -0.000 0.000 0.299 138 F C 1.812 177.629 175.800 0.029 0.000 1.090 138 F CA 1.548 59.545 58.000 -0.004 0.000 1.307 138 F CB -0.117 38.865 39.000 -0.030 0.000 1.019 138 F HN 0.059 nan 8.300 nan 0.000 0.489 139 V N 2.551 122.469 119.914 0.007 0.000 2.261 139 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 139 V C -0.306 175.705 176.094 -0.138 0.000 1.047 139 V CA 2.455 64.721 62.300 -0.057 0.000 1.015 139 V CB -2.010 29.875 31.823 0.102 0.000 0.642 139 V HN 0.271 nan 8.190 nan 0.000 0.446 140 P HA -0.078 nan 4.420 nan 0.000 0.223 140 P C 1.463 178.667 177.300 -0.160 0.000 1.151 140 P CA 1.808 64.859 63.100 -0.082 0.000 0.787 140 P CB 0.067 31.752 31.700 -0.025 0.000 0.788 141 A N 0.275 122.962 122.820 -0.222 0.000 1.855 141 A HA -0.218 4.102 4.320 -0.000 0.000 0.215 141 A C 2.359 179.750 177.584 -0.321 0.000 1.191 141 A CA 1.865 53.741 52.037 -0.268 0.000 0.613 141 A CB -1.989 16.862 19.000 -0.249 0.000 0.829 141 A HN 0.195 nan 8.150 nan 0.000 0.442 142 H N 0.248 118.962 119.070 -0.595 0.000 2.387 142 H HA -0.075 4.481 4.556 -0.000 0.000 0.299 142 H C 1.927 177.090 175.328 -0.274 0.000 1.090 142 H CA 1.846 57.598 56.048 -0.493 0.000 1.332 142 H CB 0.044 29.367 29.762 -0.731 0.000 1.386 142 H HN 0.503 nan 8.280 nan 0.000 0.516 143 E N 0.497 120.528 120.200 -0.282 0.000 2.110 143 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 143 E C 2.176 178.637 176.600 -0.231 0.000 0.988 143 E CA 0.943 57.209 56.400 -0.224 0.000 0.804 143 E CB -0.149 29.487 29.700 -0.105 0.000 0.745 143 E HN 0.703 nan 8.360 nan 0.000 0.458 144 Q N 0.138 119.810 119.800 -0.213 0.000 2.030 144 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 144 Q C 2.323 178.209 176.000 -0.190 0.000 0.986 144 Q CA 1.050 56.749 55.803 -0.173 0.000 0.843 144 Q CB -0.097 28.530 28.738 -0.184 0.000 0.904 144 Q HN 0.246 nan 8.270 nan 0.000 0.420 145 I N 1.143 121.562 120.570 -0.253 0.000 2.127 145 I HA -0.280 3.890 4.170 -0.000 0.000 0.241 145 I C 2.490 178.410 176.117 -0.329 0.000 1.075 145 I CA 1.449 62.617 61.300 -0.220 0.000 1.334 145 I CB -1.244 36.626 38.000 -0.216 0.000 1.040 145 I HN 0.343 nan 8.210 nan 0.000 0.405 146 I N -1.765 118.538 120.570 -0.444 0.000 2.676 146 I HA -0.105 4.065 4.170 -0.000 0.000 0.259 146 I C 1.301 177.093 176.117 -0.542 0.000 1.194 146 I CA 1.302 62.325 61.300 -0.462 0.000 1.473 146 I CB -0.568 37.203 38.000 -0.382 0.000 1.096 146 I HN 0.130 nan 8.210 nan 0.000 0.443 147 N N 0.722 119.200 118.700 -0.370 0.000 2.314 147 N HA 0.006 4.746 4.740 -0.000 0.000 0.200 147 N C -0.330 175.123 175.510 -0.094 0.000 1.135 147 N CA 0.180 53.112 53.050 -0.197 0.000 0.835 147 N CB -0.296 38.139 38.487 -0.085 0.000 0.989 147 N HN 0.562 nan 8.380 nan 0.000 0.478 148 H N -1.114 117.951 119.070 -0.009 0.000 2.899 148 H HA -0.140 4.416 4.556 -0.000 0.000 0.282 148 H C -0.634 174.724 175.328 0.050 0.000 1.198 148 H CA 0.805 56.867 56.048 0.022 0.000 1.140 148 H CB -1.318 28.452 29.762 0.014 0.000 1.317 148 H HN 0.255 nan 8.280 nan 0.000 0.375 149 D N -0.805 119.649 120.400 0.089 0.000 2.440 149 D HA 0.366 5.006 4.640 -0.000 0.000 0.258 149 D C -0.056 176.369 176.300 0.208 0.000 1.092 149 D CA -0.327 53.742 54.000 0.116 0.000 1.016 149 D CB 1.303 42.131 40.800 0.047 0.000 1.141 149 D HN 0.242 nan 8.370 nan 0.000 0.552 150 W N 1.470 122.756 121.300 -0.024 0.000 3.097 150 W HA 0.224 4.884 4.660 -0.000 0.000 0.325 150 W C -1.620 174.884 176.519 -0.026 0.000 1.056 150 W CA -0.309 57.020 57.345 -0.027 0.000 1.254 150 W CB 0.847 30.297 29.460 -0.016 0.000 1.202 150 W HN 0.429 nan 8.180 nan 0.000 0.400 151 E N 4.693 124.851 120.200 -0.071 0.000 2.874 151 E HA 0.172 4.522 4.350 -0.000 0.000 0.320 151 E C 0.014 176.520 176.600 -0.156 0.000 1.141 151 E CA -0.096 56.283 56.400 -0.036 0.000 0.774 151 E CB 1.298 30.988 29.700 -0.016 0.000 1.542 151 E HN 0.188 nan 8.360 nan 0.000 0.380 152 V N 2.378 122.183 119.914 -0.183 0.000 2.392 152 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 152 V C 2.283 178.295 176.094 -0.136 0.000 1.059 152 V CA 2.443 64.614 62.300 -0.215 0.000 1.051 152 V CB -0.467 31.260 31.823 -0.160 0.000 0.658 152 V HN 0.697 nan 8.190 nan 0.000 0.455 153 A N -0.107 122.660 122.820 -0.088 0.000 1.978 153 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 153 A C 2.373 179.883 177.584 -0.123 0.000 1.170 153 A CA 1.934 53.919 52.037 -0.088 0.000 0.636 153 A CB -0.631 18.333 19.000 -0.060 0.000 0.810 153 A HN 0.597 nan 8.150 nan 0.000 0.448 154 A N -0.610 122.133 122.820 -0.128 0.000 2.067 154 A HA 0.051 4.371 4.320 -0.000 0.000 0.219 154 A C 1.859 179.345 177.584 -0.162 0.000 1.158 154 A CA 1.489 53.433 52.037 -0.154 0.000 0.661 154 A CB -0.297 18.631 19.000 -0.120 0.000 0.801 154 A HN 0.421 nan 8.150 nan 0.000 0.452 155 I N -0.941 119.541 120.570 -0.146 0.000 2.556 155 I HA 0.048 4.218 4.170 -0.000 0.000 0.251 155 I C 2.766 178.823 176.117 -0.100 0.000 1.105 155 I CA 1.103 62.331 61.300 -0.120 0.000 1.436 155 I CB -1.651 36.261 38.000 -0.147 0.000 1.139 155 I HN 0.274 nan 8.210 nan 0.000 0.438 156 A N 2.031 124.783 122.820 -0.114 0.000 2.019 156 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 156 A C 2.199 179.708 177.584 -0.125 0.000 1.164 156 A CA 1.669 53.641 52.037 -0.109 0.000 0.644 156 A CB -0.708 18.232 19.000 -0.100 0.000 0.805 156 A HN 0.593 nan 8.150 nan 0.000 0.449 157 K N -1.350 118.972 120.400 -0.130 0.000 2.360 157 K HA -0.111 4.208 4.320 -0.000 0.000 0.201 157 K C 0.108 176.678 176.600 -0.049 0.000 1.046 157 K CA 1.688 57.900 56.287 -0.127 0.000 0.945 157 K CB -0.039 32.340 32.500 -0.202 0.000 0.750 157 K HN 0.177 nan 8.250 nan 0.000 0.464 158 D N 0.318 120.720 120.400 0.003 0.000 2.760 158 D HA 0.299 4.939 4.640 -0.000 0.000 0.314 158 D C -1.479 174.951 176.300 0.216 0.000 1.464 158 D CA -0.284 53.848 54.000 0.221 0.000 0.797 158 D CB 1.067 42.116 40.800 0.414 0.000 1.149 158 D HN 0.355 nan 8.370 nan 0.000 0.455 159 A N 0.562 123.363 122.820 -0.031 0.000 2.303 159 A HA 0.671 4.991 4.320 -0.000 0.000 0.320 159 A C -1.120 176.356 177.584 -0.180 0.000 1.192 159 A CA -0.369 51.672 52.037 0.007 0.000 0.821 159 A CB 0.582 19.565 19.000 -0.028 0.000 1.188 159 A HN 0.164 nan 8.150 nan 0.000 0.492 160 Y N 0.346 120.690 120.300 0.075 0.000 2.633 160 Y HA 0.447 4.997 4.550 -0.000 0.000 0.339 160 Y C -0.119 175.767 175.900 -0.023 0.000 1.045 160 Y CA -0.796 57.340 58.100 0.061 0.000 1.098 160 Y CB 1.636 40.185 38.460 0.148 0.000 1.296 160 Y HN 0.589 nan 8.280 nan 0.000 0.494 161 D N 0.754 121.253 120.400 0.165 0.000 2.253 161 D HA 0.190 4.830 4.640 -0.000 0.000 0.249 161 D C 0.783 177.098 176.300 0.025 0.000 1.049 161 D CA -0.112 53.931 54.000 0.072 0.000 0.929 161 D CB 1.825 42.671 40.800 0.077 0.000 1.176 161 D HN 0.577 nan 8.370 nan 0.000 0.437 162 I N 0.319 120.871 120.570 -0.031 0.000 2.546 162 I HA -0.106 4.064 4.170 -0.000 0.000 0.255 162 I C 1.058 177.181 176.117 0.011 0.000 1.163 162 I CA 0.529 61.777 61.300 -0.087 0.000 1.457 162 I CB 0.225 38.111 38.000 -0.191 0.000 1.092 162 I HN 0.410 nan 8.210 nan 0.000 0.434 163 E N 0.547 120.792 120.200 0.076 0.000 2.481 163 E HA -0.024 4.326 4.350 -0.000 0.000 0.263 163 E C 1.043 177.684 176.600 0.068 0.000 0.992 163 E CA 0.907 57.356 56.400 0.083 0.000 0.938 163 E CB 0.244 29.992 29.700 0.080 0.000 0.933 163 E HN 0.508 nan 8.360 nan 0.000 0.453 164 G N 3.469 112.305 108.800 0.060 0.000 2.184 164 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.264 164 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.264 164 G C -0.106 174.830 174.900 0.059 0.000 0.975 164 G CA 0.474 45.609 45.100 0.059 0.000 0.642 164 G HN 0.457 nan 8.290 nan 0.000 0.536 165 K N 0.897 121.328 120.400 0.052 0.000 2.118 165 K HA 0.530 4.850 4.320 -0.000 0.000 0.267 165 K C 0.066 176.688 176.600 0.038 0.000 0.991 165 K CA -0.268 56.052 56.287 0.055 0.000 0.916 165 K CB 1.121 33.651 32.500 0.049 0.000 1.041 165 K HN 0.081 nan 8.250 nan 0.000 0.455 166 T N 3.234 117.811 114.554 0.039 0.000 2.749 166 T HA 0.423 4.773 4.350 -0.000 0.000 0.295 166 T C 0.407 175.119 174.700 0.020 0.000 0.936 166 T CA -0.343 61.770 62.100 0.022 0.000 1.060 166 T CB 0.008 68.882 68.868 0.010 0.000 0.904 166 T HN 0.286 nan 8.240 nan 0.000 0.500 167 I N 2.727 123.303 120.570 0.010 0.000 2.433 167 I HA 0.686 4.856 4.170 -0.000 0.000 0.292 167 I C 0.019 176.140 176.117 0.007 0.000 1.001 167 I CA -1.113 60.189 61.300 0.003 0.000 1.119 167 I CB 1.745 39.732 38.000 -0.021 0.000 1.289 167 I HN 0.582 nan 8.210 nan 0.000 0.438 168 A N 3.664 126.485 122.820 0.002 0.000 2.355 168 A HA 0.768 5.088 4.320 -0.000 0.000 0.317 168 A C -0.515 177.085 177.584 0.026 0.000 1.094 168 A CA -0.580 51.463 52.037 0.011 0.000 0.764 168 A CB 1.874 20.852 19.000 -0.036 0.000 1.230 168 A HN 0.613 nan 8.150 nan 0.000 0.448 169 T N 2.162 116.757 114.554 0.069 0.000 2.807 169 T HA 0.576 4.926 4.350 -0.000 0.000 0.279 169 T C -0.646 174.121 174.700 0.111 0.000 0.993 169 T CA -0.357 61.788 62.100 0.076 0.000 0.970 169 T CB 0.067 68.978 68.868 0.071 0.000 0.950 169 T HN 0.429 nan 8.240 nan 0.000 0.441 170 I N 4.775 125.398 120.570 0.089 0.000 2.281 170 I HA 0.510 4.680 4.170 -0.000 0.000 0.293 170 I C 0.859 177.039 176.117 0.104 0.000 1.085 170 I CA 0.069 61.439 61.300 0.117 0.000 1.257 170 I CB 0.369 38.412 38.000 0.072 0.000 1.430 170 I HN 1.001 nan 8.210 nan 0.000 0.489 171 G N 4.636 113.501 108.800 0.108 0.000 3.225 171 G HA2 0.130 4.090 3.960 -0.000 0.000 0.686 171 G HA3 0.130 4.090 3.960 -0.000 0.000 0.686 171 G C -0.384 174.565 174.900 0.082 0.000 1.105 171 G CA -0.345 44.796 45.100 0.068 0.000 0.831 171 G HN 0.874 nan 8.290 nan 0.000 0.578 172 A N 1.714 124.570 122.820 0.060 0.000 2.705 172 A HA 0.809 5.129 4.320 -0.000 0.000 0.294 172 A C 1.340 178.926 177.584 0.004 0.000 1.039 172 A CA 1.074 53.117 52.037 0.010 0.000 1.005 172 A CB -0.108 18.791 19.000 -0.167 0.000 1.192 172 A HN 2.145 nan 8.150 nan 0.000 0.513 173 G N -0.113 108.709 108.800 0.036 0.000 2.580 173 G HA2 0.216 4.176 3.960 -0.000 0.000 0.225 173 G HA3 0.216 4.176 3.960 -0.000 0.000 0.225 173 G C 0.976 175.913 174.900 0.062 0.000 1.521 173 G CA -0.275 44.844 45.100 0.033 0.000 1.068 173 G HN 0.422 nan 8.290 nan 0.000 0.564 174 R N -1.092 119.443 120.500 0.058 0.000 2.083 174 R HA -0.073 4.267 4.340 -0.000 0.000 0.237 174 R C 2.591 178.945 176.300 0.090 0.000 1.137 174 R CA 1.524 57.669 56.100 0.075 0.000 0.951 174 R CB -0.437 29.899 30.300 0.061 0.000 0.851 174 R HN 0.459 nan 8.270 nan 0.000 0.434 175 I N -0.461 120.152 120.570 0.072 0.000 2.193 175 I HA -0.123 4.047 4.170 -0.000 0.000 0.240 175 I C 2.612 178.758 176.117 0.049 0.000 1.084 175 I CA 1.315 62.650 61.300 0.059 0.000 1.365 175 I CB -0.711 37.322 38.000 0.055 0.000 1.064 175 I HN 0.302 nan 8.210 nan 0.000 0.410 176 G N 0.100 108.934 108.800 0.056 0.000 2.476 176 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.218 176 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.218 176 G C 1.679 176.601 174.900 0.037 0.000 1.164 176 G CA 0.894 46.020 45.100 0.044 0.000 0.768 176 G HN 0.327 nan 8.290 nan 0.000 0.560 177 Y N 1.363 121.627 120.300 -0.061 0.000 2.181 177 Y HA -0.066 4.484 4.550 -0.000 0.000 0.288 177 Y C 3.037 178.908 175.900 -0.049 0.000 1.146 177 Y CA 1.758 59.809 58.100 -0.081 0.000 1.164 177 Y CB -0.181 38.223 38.460 -0.094 0.000 0.982 177 Y HN 0.094 nan 8.280 nan 0.000 0.515 178 R N -0.912 119.564 120.500 -0.039 0.000 2.120 178 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 178 R C 2.181 178.410 176.300 -0.119 0.000 1.123 178 R CA 1.440 57.486 56.100 -0.089 0.000 0.975 178 R CB -0.547 29.756 30.300 0.003 0.000 0.866 178 R HN 0.246 nan 8.270 nan 0.000 0.446 179 V N 1.473 121.333 119.914 -0.090 0.000 2.255 179 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 179 V C 2.292 178.307 176.094 -0.132 0.000 1.051 179 V CA 1.823 64.067 62.300 -0.094 0.000 1.018 179 V CB -0.474 31.311 31.823 -0.063 0.000 0.641 179 V HN 0.310 nan 8.190 nan 0.000 0.445 180 L N -0.422 120.697 121.223 -0.174 0.000 2.042 180 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 180 L C 2.601 179.331 176.870 -0.232 0.000 1.076 180 L CA 1.851 56.573 54.840 -0.197 0.000 0.749 180 L CB -0.786 41.133 42.059 -0.233 0.000 0.893 180 L HN 0.417 nan 8.230 nan 0.000 0.432 181 E N 0.133 120.121 120.200 -0.353 0.000 2.085 181 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 181 E C 2.328 178.861 176.600 -0.112 0.000 0.994 181 E CA 1.213 57.448 56.400 -0.275 0.000 0.801 181 E CB -0.046 29.470 29.700 -0.308 0.000 0.743 181 E HN 0.428 nan 8.360 nan 0.000 0.453 182 R N 0.168 120.621 120.500 -0.079 0.000 2.189 182 R HA -0.007 4.333 4.340 -0.000 0.000 0.218 182 R C 2.233 178.602 176.300 0.115 0.000 1.074 182 R CA 0.507 56.616 56.100 0.016 0.000 0.991 182 R CB -0.011 30.288 30.300 -0.002 0.000 0.883 182 R HN 0.160 nan 8.270 nan 0.000 0.457 183 L N -0.150 121.087 121.223 0.023 0.000 2.240 183 L HA -0.079 4.261 4.340 -0.000 0.000 0.211 183 L C 2.065 179.029 176.870 0.157 0.000 1.106 183 L CA 0.381 55.255 54.840 0.058 0.000 0.793 183 L CB -0.232 41.788 42.059 -0.065 0.000 0.927 183 L HN -0.003 nan 8.230 nan 0.000 0.446 184 V N 0.961 120.916 119.914 0.069 0.000 2.250 184 V HA -0.225 3.895 4.120 -0.000 0.000 0.250 184 V C -0.167 175.962 176.094 0.058 0.000 1.060 184 V CA 2.292 64.617 62.300 0.042 0.000 1.030 184 V CB -1.826 29.993 31.823 -0.007 0.000 0.643 184 V HN 0.432 nan 8.190 nan 0.000 0.445 185 P HA -0.075 nan 4.420 nan 0.000 0.237 185 P C 1.203 178.424 177.300 -0.131 0.000 1.178 185 P CA 1.112 64.169 63.100 -0.073 0.000 0.766 185 P CB -0.178 31.425 31.700 -0.161 0.000 0.876 186 F N -0.139 119.786 119.950 -0.042 0.000 2.797 186 F HA 0.138 4.665 4.527 -0.000 0.000 0.302 186 F C 0.920 176.702 175.800 -0.031 0.000 1.130 186 F CA 0.104 58.079 58.000 -0.042 0.000 1.387 186 F CB -0.753 38.215 39.000 -0.054 0.000 1.107 186 F HN -0.069 nan 8.300 nan 0.000 0.577 187 N N 0.364 119.130 118.700 0.110 0.000 2.708 187 N HA -0.141 4.599 4.740 -0.000 0.000 0.255 187 N C -2.711 172.842 175.510 0.072 0.000 1.046 187 N CA 0.012 53.101 53.050 0.065 0.000 0.715 187 N CB -0.641 37.867 38.487 0.034 0.000 0.895 187 N HN 0.060 nan 8.380 nan 0.000 0.545 188 P HA 0.021 nan 4.420 nan 0.000 0.272 188 P C 0.764 178.087 177.300 0.038 0.000 1.230 188 P CA -0.209 62.919 63.100 0.046 0.000 0.788 188 P CB 0.810 32.528 31.700 0.029 0.000 0.949 189 K N 0.427 120.848 120.400 0.035 0.000 2.057 189 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 189 K C 0.605 177.221 176.600 0.027 0.000 1.049 189 K CA 1.478 57.783 56.287 0.031 0.000 0.931 189 K CB 0.228 32.746 32.500 0.031 0.000 0.714 189 K HN 0.569 nan 8.250 nan 0.000 0.440 190 E N -0.665 119.550 120.200 0.025 0.000 2.388 190 E HA 0.229 4.579 4.350 -0.000 0.000 0.282 190 E C -1.819 174.797 176.600 0.026 0.000 1.026 190 E CA -0.516 55.900 56.400 0.026 0.000 0.820 190 E CB 1.154 30.867 29.700 0.022 0.000 1.226 190 E HN 0.033 nan 8.360 nan 0.000 0.432 191 L N 4.421 125.666 121.223 0.036 0.000 2.307 191 L HA 0.588 4.928 4.340 -0.000 0.000 0.284 191 L C -0.633 176.287 176.870 0.082 0.000 1.023 191 L CA -0.692 54.175 54.840 0.045 0.000 0.810 191 L CB 0.936 43.016 42.059 0.035 0.000 1.231 191 L HN 0.383 nan 8.230 nan 0.000 0.423 192 L N 3.531 124.807 121.223 0.088 0.000 2.354 192 L HA 0.640 4.980 4.340 -0.000 0.000 0.264 192 L C -1.142 175.842 176.870 0.190 0.000 1.008 192 L CA -0.999 53.904 54.840 0.104 0.000 0.819 192 L CB 2.128 44.202 42.059 0.024 0.000 1.339 192 L HN 0.488 nan 8.230 nan 0.000 0.420 193 Y N 0.079 120.391 120.300 0.021 0.000 2.544 193 Y HA 0.628 5.178 4.550 -0.000 0.000 0.342 193 Y C -1.817 174.114 175.900 0.053 0.000 1.062 193 Y CA -1.267 56.851 58.100 0.030 0.000 1.023 193 Y CB 1.374 39.848 38.460 0.023 0.000 1.308 193 Y HN 0.475 nan 8.280 nan 0.000 0.457 194 Y N 3.167 123.426 120.300 -0.068 0.000 2.364 194 Y HA 0.734 5.284 4.550 -0.000 0.000 0.340 194 Y C -1.410 174.432 175.900 -0.096 0.000 0.975 194 Y CA -0.462 57.534 58.100 -0.173 0.000 1.089 194 Y CB 1.574 39.940 38.460 -0.158 0.000 1.192 194 Y HN 0.953 nan 8.280 nan 0.000 0.454 195 D N 2.332 122.230 120.400 -0.836 0.000 2.671 195 D HA 0.138 4.778 4.640 -0.000 0.000 0.273 195 D C -0.586 175.260 176.300 -0.757 0.000 1.264 195 D CA -0.413 53.187 54.000 -0.667 0.000 0.788 195 D CB 0.882 41.631 40.800 -0.085 0.000 1.324 195 D HN 0.480 nan 8.370 nan 0.000 0.424 196 Y N 0.168 120.348 120.300 -0.201 0.000 2.519 196 Y HA 0.206 4.756 4.550 -0.000 0.000 0.287 196 Y C 0.642 176.490 175.900 -0.087 0.000 1.128 196 Y CA 0.523 58.539 58.100 -0.140 0.000 1.282 196 Y CB 0.239 38.671 38.460 -0.047 0.000 1.027 196 Y HN 0.100 nan 8.280 nan 0.000 0.551 197 Q N -0.754 119.075 119.800 0.049 0.000 2.451 197 Q HA 0.696 5.036 4.340 -0.000 0.000 0.281 197 Q C -0.625 175.413 176.000 0.063 0.000 1.099 197 Q CA -0.924 54.903 55.803 0.040 0.000 0.806 197 Q CB 1.858 30.620 28.738 0.040 0.000 1.419 197 Q HN 0.114 nan 8.270 nan 0.000 0.427 198 A N 1.472 124.331 122.820 0.065 0.000 2.498 198 A HA 0.283 4.603 4.320 -0.000 0.000 0.239 198 A C -0.375 177.252 177.584 0.072 0.000 1.068 198 A CA -0.282 51.831 52.037 0.128 0.000 0.766 198 A CB -0.059 18.987 19.000 0.076 0.000 1.003 198 A HN 0.694 nan 8.150 nan 0.000 0.497 199 L N 3.092 124.349 121.223 0.056 0.000 2.456 199 L HA 0.160 4.500 4.340 -0.000 0.000 0.272 199 L C -1.739 175.085 176.870 -0.077 0.000 1.189 199 L CA -1.394 53.358 54.840 -0.146 0.000 0.846 199 L CB 0.192 42.052 42.059 -0.331 0.000 1.111 199 L HN 0.497 nan 8.230 nan 0.000 0.475 200 P HA -0.105 nan 4.420 nan 0.000 0.264 200 P C 0.259 177.526 177.300 -0.055 0.000 1.179 200 P CA 0.144 63.196 63.100 -0.081 0.000 0.763 200 P CB 0.429 32.060 31.700 -0.114 0.000 0.806 201 K N 2.737 123.125 120.400 -0.019 0.000 2.103 201 K HA -0.225 4.095 4.320 -0.000 0.000 0.207 201 K C 0.606 177.209 176.600 0.005 0.000 1.048 201 K CA 2.025 58.315 56.287 0.004 0.000 0.930 201 K CB -0.258 32.249 32.500 0.011 0.000 0.716 201 K HN 0.289 nan 8.250 nan 0.000 0.444 202 D N 0.481 120.877 120.400 -0.008 0.000 2.183 202 D HA -0.025 4.615 4.640 -0.000 0.000 0.203 202 D C 1.790 178.099 176.300 0.015 0.000 0.969 202 D CA 1.221 55.224 54.000 0.004 0.000 0.842 202 D CB -0.037 40.763 40.800 0.000 0.000 0.957 202 D HN 0.376 nan 8.370 nan 0.000 0.484 203 A N 0.530 123.333 122.820 -0.029 0.000 1.972 203 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 203 A C 2.060 179.712 177.584 0.112 0.000 1.169 203 A CA 1.480 53.500 52.037 -0.029 0.000 0.635 203 A CB -0.478 18.302 19.000 -0.368 0.000 0.810 203 A HN 0.201 nan 8.150 nan 0.000 0.446 204 E N -0.444 119.783 120.200 0.045 0.000 2.072 204 E HA -0.171 4.179 4.350 -0.000 0.000 0.190 204 E C 1.921 178.578 176.600 0.095 0.000 0.982 204 E CA 1.151 57.600 56.400 0.082 0.000 0.803 204 E CB -0.060 29.689 29.700 0.082 0.000 0.755 204 E HN 0.758 nan 8.360 nan 0.000 0.453 205 E N 0.401 120.644 120.200 0.071 0.000 2.208 205 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 205 E C 1.961 178.595 176.600 0.057 0.000 0.988 205 E CA 0.521 56.955 56.400 0.058 0.000 0.828 205 E CB 0.031 29.756 29.700 0.042 0.000 0.763 205 E HN 0.068 nan 8.360 nan 0.000 0.478 206 K N 1.203 121.648 120.400 0.075 0.000 2.147 206 K HA -0.115 4.205 4.320 -0.000 0.000 0.205 206 K C 1.878 178.503 176.600 0.041 0.000 1.049 206 K CA 1.433 57.762 56.287 0.069 0.000 0.936 206 K CB 0.229 32.796 32.500 0.112 0.000 0.722 206 K HN 0.154 nan 8.250 nan 0.000 0.446 207 V N -3.779 116.162 119.914 0.046 0.000 3.621 207 V HA 0.365 4.485 4.120 -0.000 0.000 0.285 207 V C 0.829 176.933 176.094 0.016 0.000 1.346 207 V CA 0.332 62.623 62.300 -0.014 0.000 1.104 207 V CB 0.027 31.780 31.823 -0.116 0.000 0.913 207 V HN 0.323 nan 8.190 nan 0.000 0.432 208 G N 0.549 109.374 108.800 0.042 0.000 2.179 208 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.257 208 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.257 208 G C 0.362 175.302 174.900 0.067 0.000 1.010 208 G CA 0.473 45.601 45.100 0.047 0.000 0.736 208 G HN 1.635 nan 8.290 nan 0.000 0.513 209 A N -0.496 122.382 122.820 0.097 0.000 2.322 209 A HA 0.805 5.125 4.320 -0.000 0.000 0.269 209 A C 0.639 178.341 177.584 0.198 0.000 1.094 209 A CA 0.398 52.530 52.037 0.159 0.000 0.807 209 A CB 0.556 19.676 19.000 0.200 0.000 1.047 209 A HN 1.043 nan 8.150 nan 0.000 0.487 210 R N 1.366 121.975 120.500 0.182 0.000 2.534 210 R HA 0.442 4.782 4.340 -0.000 0.000 0.301 210 R C -0.324 175.959 176.300 -0.029 0.000 0.961 210 R CA -0.611 55.545 56.100 0.093 0.000 0.871 210 R CB 1.023 31.344 30.300 0.034 0.000 1.170 210 R HN 0.846 nan 8.270 nan 0.000 0.446 211 R N 3.371 123.748 120.500 -0.203 0.000 2.389 211 R HA 0.237 4.577 4.340 -0.000 0.000 0.295 211 R C -1.018 175.083 176.300 -0.331 0.000 1.075 211 R CA -0.254 55.452 56.100 -0.656 0.000 1.005 211 R CB 0.915 30.845 30.300 -0.615 0.000 0.987 211 R HN 0.386 nan 8.270 nan 0.000 0.452 212 V N 4.602 124.331 119.914 -0.308 0.000 2.513 212 V HA 0.137 4.257 4.120 -0.000 0.000 0.299 212 V C 0.649 176.717 176.094 -0.042 0.000 1.035 212 V CA -0.462 61.765 62.300 -0.122 0.000 0.889 212 V CB 1.756 33.537 31.823 -0.069 0.000 0.988 212 V HN 0.912 nan 8.190 nan 0.000 0.440 213 E N 2.519 122.718 120.200 -0.001 0.000 2.318 213 E HA 0.039 4.389 4.350 -0.000 0.000 0.193 213 E C 0.331 177.058 176.600 0.212 0.000 0.998 213 E CA 0.353 56.781 56.400 0.048 0.000 0.859 213 E CB 0.262 29.965 29.700 0.005 0.000 0.812 213 E HN 0.827 nan 8.360 nan 0.000 0.492 214 N N -0.148 118.642 118.700 0.149 0.000 2.284 214 N HA 0.161 4.901 4.740 -0.000 0.000 0.289 214 N C 0.522 175.902 175.510 -0.216 0.000 1.179 214 N CA -0.471 52.610 53.050 0.052 0.000 0.774 214 N CB 1.554 40.047 38.487 0.010 0.000 1.548 214 N HN -0.179 nan 8.380 nan 0.000 0.473 215 I N 0.632 120.879 120.570 -0.539 0.000 2.226 215 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 215 I C 1.634 177.576 176.117 -0.291 0.000 1.100 215 I CA 1.455 62.414 61.300 -0.569 0.000 1.374 215 I CB -0.255 37.387 38.000 -0.596 0.000 1.057 215 I HN 0.566 nan 8.210 nan 0.000 0.413 216 E N 0.932 121.016 120.200 -0.194 0.000 2.085 216 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 216 E C 2.040 178.560 176.600 -0.133 0.000 0.994 216 E CA 1.229 57.550 56.400 -0.131 0.000 0.801 216 E CB -0.229 29.425 29.700 -0.076 0.000 0.743 216 E HN 0.453 nan 8.360 nan 0.000 0.453 217 E N 0.036 120.167 120.200 -0.114 0.000 2.077 217 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 217 E C 1.998 178.527 176.600 -0.118 0.000 0.989 217 E CA 0.668 57.011 56.400 -0.094 0.000 0.800 217 E CB -0.049 29.613 29.700 -0.063 0.000 0.746 217 E HN 0.172 nan 8.360 nan 0.000 0.452 218 L N 0.700 121.837 121.223 -0.144 0.000 1.970 218 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 218 L C 2.579 179.318 176.870 -0.219 0.000 1.071 218 L CA 2.110 56.859 54.840 -0.151 0.000 0.751 218 L CB -0.632 41.336 42.059 -0.151 0.000 0.889 218 L HN 0.224 nan 8.230 nan 0.000 0.432 219 V N -2.412 117.304 119.914 -0.330 0.000 2.515 219 V HA -0.069 4.051 4.120 -0.000 0.000 0.250 219 V C 2.502 178.351 176.094 -0.408 0.000 1.058 219 V CA 1.307 63.268 62.300 -0.566 0.000 1.064 219 V CB -1.799 29.384 31.823 -1.067 0.000 0.675 219 V HN 0.466 nan 8.190 nan 0.000 0.461 220 A N 1.452 124.127 122.820 -0.242 0.000 2.032 220 A HA -0.247 4.073 4.320 -0.000 0.000 0.221 220 A C 2.275 179.792 177.584 -0.112 0.000 1.165 220 A CA 2.140 54.092 52.037 -0.141 0.000 0.645 220 A CB -0.508 18.436 19.000 -0.093 0.000 0.807 220 A HN 0.912 nan 8.150 nan 0.000 0.453 221 Q N -1.554 118.177 119.800 -0.116 0.000 2.217 221 Q HA 0.578 4.918 4.340 -0.000 0.000 0.217 221 Q C 0.407 176.364 176.000 -0.071 0.000 0.844 221 Q CA 0.334 56.091 55.803 -0.077 0.000 0.957 221 Q CB 0.120 28.823 28.738 -0.058 0.000 1.127 221 Q HN 0.427 nan 8.270 nan 0.000 0.503 222 A N 1.073 123.828 122.820 -0.108 0.000 2.309 222 A HA 0.250 4.570 4.320 -0.000 0.000 0.298 222 A C 0.019 177.583 177.584 -0.035 0.000 1.165 222 A CA -0.544 51.448 52.037 -0.075 0.000 0.821 222 A CB 0.679 19.609 19.000 -0.115 0.000 1.102 222 A HN 0.187 nan 8.150 nan 0.000 0.500 223 D N 1.237 121.653 120.400 0.027 0.000 2.162 223 D HA 0.048 4.688 4.640 -0.000 0.000 0.203 223 D C 0.188 176.625 176.300 0.228 0.000 0.967 223 D CA 1.587 55.645 54.000 0.097 0.000 0.840 223 D CB 0.193 41.095 40.800 0.170 0.000 0.972 223 D HN 0.574 nan 8.370 nan 0.000 0.482 224 I N 0.994 121.672 120.570 0.181 0.000 2.498 224 I HA 0.216 4.386 4.170 -0.000 0.000 0.290 224 I C -0.725 175.446 176.117 0.089 0.000 1.032 224 I CA -0.748 60.670 61.300 0.196 0.000 1.073 224 I CB 2.962 41.028 38.000 0.110 0.000 1.251 224 I HN -0.388 nan 8.210 nan 0.000 0.426 225 V N 4.012 123.996 119.914 0.116 0.000 2.555 225 V HA 0.560 4.680 4.120 -0.000 0.000 0.302 225 V C -0.103 176.031 176.094 0.067 0.000 1.038 225 V CA -0.458 61.881 62.300 0.066 0.000 0.887 225 V CB 2.093 33.965 31.823 0.082 0.000 0.991 225 V HN 0.792 nan 8.190 nan 0.000 0.434 226 T N 3.819 118.393 114.554 0.033 0.000 2.861 226 T HA 0.623 4.973 4.350 -0.000 0.000 0.287 226 T C -1.028 173.692 174.700 0.034 0.000 1.003 226 T CA -0.388 61.721 62.100 0.015 0.000 0.977 226 T CB 1.463 70.322 68.868 -0.015 0.000 0.996 226 T HN 0.358 nan 8.240 nan 0.000 0.448 227 V N 5.855 125.789 119.914 0.034 0.000 2.364 227 V HA 0.441 4.561 4.120 -0.000 0.000 0.272 227 V C 0.021 176.140 176.094 0.042 0.000 1.036 227 V CA -0.614 61.716 62.300 0.051 0.000 0.880 227 V CB 0.858 32.722 31.823 0.069 0.000 0.991 227 V HN 0.980 nan 8.190 nan 0.000 0.460 228 N N 3.291 122.021 118.700 0.050 0.000 2.646 228 N HA 0.595 5.335 4.740 -0.000 0.000 0.303 228 N C -0.461 175.085 175.510 0.059 0.000 1.921 228 N CA -0.089 52.991 53.050 0.050 0.000 0.872 228 N CB 1.464 39.980 38.487 0.047 0.000 1.327 228 N HN 0.778 nan 8.380 nan 0.000 0.492 229 A N 0.677 123.530 122.820 0.056 0.000 2.401 229 A HA 0.796 5.116 4.320 -0.000 0.000 0.310 229 A C -2.633 174.975 177.584 0.040 0.000 1.075 229 A CA -1.630 50.447 52.037 0.066 0.000 0.746 229 A CB 0.941 19.984 19.000 0.072 0.000 1.277 229 A HN 0.007 nan 8.150 nan 0.000 0.425 230 P HA 0.226 nan 4.420 nan 0.000 0.267 230 P C -0.617 176.612 177.300 -0.118 0.000 1.200 230 P CA -0.149 62.973 63.100 0.036 0.000 0.772 230 P CB 0.328 32.125 31.700 0.161 0.000 0.855 231 L N 5.122 126.295 121.223 -0.083 0.000 2.315 231 L HA 0.331 4.671 4.340 -0.000 0.000 0.283 231 L C -0.001 176.821 176.870 -0.081 0.000 1.089 231 L CA 0.442 55.200 54.840 -0.137 0.000 0.833 231 L CB -0.761 41.246 42.059 -0.086 0.000 1.170 231 L HN 0.576 nan 8.230 nan 0.000 0.442 232 H N 2.742 121.818 119.070 0.011 0.000 2.928 232 H HA 0.680 5.236 4.556 -0.000 0.000 0.285 232 H C 0.673 175.995 175.328 -0.010 0.000 1.438 232 H CA -0.491 55.552 56.048 -0.008 0.000 1.176 232 H CB 0.229 29.980 29.762 -0.018 0.000 1.864 232 H HN 0.327 nan 8.280 nan 0.000 0.567 233 A N 0.007 122.962 122.820 0.225 0.000 1.948 233 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 233 A C 2.260 179.935 177.584 0.151 0.000 1.177 233 A CA 2.361 54.471 52.037 0.122 0.000 0.636 233 A CB -1.748 17.291 19.000 0.064 0.000 0.815 233 A HN 0.895 nan 8.150 nan 0.000 0.449 234 G N -1.167 107.834 108.800 0.336 0.000 2.421 234 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.217 234 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.217 234 G C 1.542 176.530 174.900 0.146 0.000 1.143 234 G CA 1.814 47.076 45.100 0.270 0.000 0.784 234 G HN 0.749 nan 8.290 nan 0.000 0.541 235 T N -2.131 112.407 114.554 -0.026 0.000 3.040 235 T HA 0.271 4.621 4.350 -0.000 0.000 0.250 235 T C 0.925 175.585 174.700 -0.066 0.000 1.058 235 T CA -0.178 61.877 62.100 -0.076 0.000 0.988 235 T CB 0.225 68.975 68.868 -0.196 0.000 0.993 235 T HN 0.188 nan 8.240 nan 0.000 0.519 236 K N 1.733 122.097 120.400 -0.061 0.000 2.412 236 K HA 0.383 4.703 4.320 -0.000 0.000 0.284 236 K C 1.264 177.834 176.600 -0.049 0.000 1.046 236 K CA 0.854 57.092 56.287 -0.081 0.000 0.999 236 K CB -0.423 32.031 32.500 -0.076 0.000 0.941 236 K HN 0.351 nan 8.250 nan 0.000 0.474 237 G N 3.936 112.700 108.800 -0.059 0.000 2.225 237 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.267 237 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.267 237 G C 0.422 175.325 174.900 0.005 0.000 1.024 237 G CA 0.506 45.594 45.100 -0.020 0.000 0.784 237 G HN 0.673 nan 8.290 nan 0.000 0.507 238 L N -0.058 121.172 121.223 0.011 0.000 2.046 238 L HA 0.207 4.546 4.340 -0.000 0.000 0.208 238 L C 1.605 178.502 176.870 0.045 0.000 1.077 238 L CA 1.367 56.223 54.840 0.027 0.000 0.747 238 L CB -0.010 42.066 42.059 0.028 0.000 0.896 238 L HN 0.315 nan 8.230 nan 0.000 0.432 239 I N 2.185 122.790 120.570 0.058 0.000 2.243 239 I HA 0.174 4.344 4.170 -0.000 0.000 0.297 239 I C -0.427 175.704 176.117 0.023 0.000 1.161 239 I CA -0.080 61.258 61.300 0.063 0.000 1.298 239 I CB -1.483 36.567 38.000 0.083 0.000 1.475 239 I HN 0.414 nan 8.210 nan 0.000 0.561 240 N N 4.367 123.074 118.700 0.012 0.000 2.653 240 N HA 0.353 5.093 4.740 -0.000 0.000 0.294 240 N C 0.538 176.034 175.510 -0.024 0.000 1.305 240 N CA -0.916 52.132 53.050 -0.003 0.000 0.827 240 N CB 0.986 39.476 38.487 0.006 0.000 1.415 240 N HN 0.032 nan 8.380 nan 0.000 0.546 241 K N -0.163 120.222 120.400 -0.026 0.000 2.034 241 K HA -0.251 4.069 4.320 -0.000 0.000 0.214 241 K C 1.462 178.049 176.600 -0.022 0.000 1.051 241 K CA 2.032 58.299 56.287 -0.034 0.000 0.931 241 K CB -0.116 32.370 32.500 -0.024 0.000 0.715 241 K HN 0.708 nan 8.250 nan 0.000 0.446 242 E N 0.435 120.632 120.200 -0.004 0.000 2.072 242 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 242 E C 2.040 178.658 176.600 0.030 0.000 0.985 242 E CA 0.946 57.351 56.400 0.008 0.000 0.801 242 E CB 0.015 29.720 29.700 0.007 0.000 0.750 242 E HN 0.125 nan 8.360 nan 0.000 0.452 243 L N 1.013 122.264 121.223 0.047 0.000 2.056 243 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 243 L C 2.227 179.222 176.870 0.208 0.000 1.078 243 L CA 1.402 56.311 54.840 0.114 0.000 0.749 243 L CB -0.440 41.697 42.059 0.130 0.000 0.901 243 L HN 0.197 nan 8.230 nan 0.000 0.433 244 L N -0.530 120.721 121.223 0.045 0.000 2.187 244 L HA -0.208 4.132 4.340 -0.000 0.000 0.213 244 L C 2.567 179.445 176.870 0.013 0.000 1.100 244 L CA 1.407 56.156 54.840 -0.151 0.000 0.765 244 L CB -0.709 41.162 42.059 -0.313 0.000 0.904 244 L HN 0.529 nan 8.230 nan 0.000 0.437 245 S N -0.930 114.790 115.700 0.033 0.000 2.515 245 S HA -0.133 4.337 4.470 -0.000 0.000 0.231 245 S C 1.723 176.364 174.600 0.069 0.000 0.987 245 S CA 0.645 58.862 58.200 0.028 0.000 0.936 245 S CB -0.125 63.079 63.200 0.007 0.000 0.766 245 S HN 0.389 nan 8.310 nan 0.000 0.528 246 K N -0.266 120.212 120.400 0.130 0.000 2.367 246 K HA 0.331 4.651 4.320 -0.000 0.000 0.194 246 K C -0.453 176.217 176.600 0.115 0.000 1.027 246 K CA -0.349 55.994 56.287 0.092 0.000 1.075 246 K CB 0.057 32.582 32.500 0.043 0.000 0.845 246 K HN 0.260 nan 8.250 nan 0.000 0.529 247 F N 2.559 122.476 119.950 -0.055 0.000 2.539 247 F HA 0.023 4.550 4.527 -0.000 0.000 0.340 247 F C 0.993 176.749 175.800 -0.073 0.000 1.185 247 F CA -0.283 57.680 58.000 -0.062 0.000 1.333 247 F CB 0.297 39.257 39.000 -0.066 0.000 1.152 247 F HN -0.252 nan 8.300 nan 0.000 0.602 248 K N 1.989 122.421 120.400 0.053 0.000 2.489 248 K HA -0.018 4.302 4.320 -0.000 0.000 0.278 248 K C -0.000 176.591 176.600 -0.014 0.000 1.000 248 K CA 0.072 56.355 56.287 -0.006 0.000 1.012 248 K CB 0.353 32.821 32.500 -0.052 0.000 0.903 248 K HN 0.465 nan 8.250 nan 0.000 0.485 249 K N 0.742 121.112 120.400 -0.050 0.000 2.451 249 K HA -0.030 4.290 4.320 -0.000 0.000 0.280 249 K C 0.784 177.283 176.600 -0.169 0.000 1.020 249 K CA 1.064 57.297 56.287 -0.090 0.000 1.008 249 K CB 0.493 32.946 32.500 -0.078 0.000 0.917 249 K HN 0.865 nan 8.250 nan 0.000 0.478 250 G N 1.417 110.079 108.800 -0.230 0.000 2.143 250 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.248 250 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.248 250 G C 0.173 174.700 174.900 -0.622 0.000 0.991 250 G CA 0.062 44.924 45.100 -0.396 0.000 0.689 250 G HN 0.825 nan 8.290 nan 0.000 0.522 251 A N -0.287 122.312 122.820 -0.368 0.000 2.366 251 A HA 0.563 4.883 4.320 -0.000 0.000 0.249 251 A C 0.511 177.903 177.584 -0.320 0.000 1.084 251 A CA 0.019 51.888 52.037 -0.280 0.000 0.794 251 A CB 0.390 19.450 19.000 0.100 0.000 1.034 251 A HN 0.646 nan 8.150 nan 0.000 0.491 252 W N 0.825 122.130 121.300 0.009 0.000 2.520 252 W HA 0.525 5.185 4.660 -0.000 0.000 0.323 252 W C -0.824 175.708 176.519 0.022 0.000 1.062 252 W CA -0.534 56.806 57.345 -0.008 0.000 1.215 252 W CB 1.619 31.050 29.460 -0.049 0.000 1.340 252 W HN 0.512 nan 8.180 nan 0.000 0.516 253 L N 3.561 124.905 121.223 0.201 0.000 2.356 253 L HA 0.660 5.000 4.340 -0.000 0.000 0.277 253 L C -1.114 175.646 176.870 -0.185 0.000 0.996 253 L CA -0.718 54.189 54.840 0.112 0.000 0.822 253 L CB 1.662 43.839 42.059 0.197 0.000 1.256 253 L HN 0.111 nan 8.230 nan 0.000 0.413 254 V N 4.422 124.232 119.914 -0.174 0.000 2.604 254 V HA 0.629 4.749 4.120 -0.000 0.000 0.305 254 V C -0.827 175.131 176.094 -0.226 0.000 1.043 254 V CA -0.636 61.477 62.300 -0.311 0.000 0.888 254 V CB 1.899 33.614 31.823 -0.180 0.000 0.995 254 V HN 0.824 nan 8.190 nan 0.000 0.429 255 N N 2.049 120.569 118.700 -0.299 0.000 2.533 255 N HA 0.352 5.092 4.740 -0.000 0.000 0.289 255 N C 0.001 175.479 175.510 -0.054 0.000 1.103 255 N CA -0.024 52.963 53.050 -0.105 0.000 0.877 255 N CB 2.038 40.530 38.487 0.007 0.000 1.419 255 N HN 0.726 nan 8.380 nan 0.000 0.517 256 T N 0.139 114.695 114.554 0.003 0.000 3.252 256 T HA 0.512 4.862 4.350 -0.000 0.000 0.286 256 T C 0.920 175.654 174.700 0.057 0.000 1.013 256 T CA 0.207 62.332 62.100 0.042 0.000 0.914 256 T CB 0.442 69.337 68.868 0.046 0.000 1.131 256 T HN 0.324 nan 8.240 nan 0.000 0.529 257 A N 2.201 125.049 122.820 0.047 0.000 2.070 257 A HA 0.664 4.984 4.320 -0.000 0.000 0.221 257 A C 0.718 178.317 177.584 0.026 0.000 1.603 257 A CA 0.051 52.113 52.037 0.042 0.000 0.639 257 A CB 0.369 19.392 19.000 0.038 0.000 1.235 257 A HN 0.332 nan 8.150 nan 0.000 0.518 258 R N -1.762 118.753 120.500 0.025 0.000 2.604 258 R HA 0.370 4.710 4.340 -0.000 0.000 0.281 258 R C 0.912 177.243 176.300 0.051 0.000 1.020 258 R CA 0.053 56.157 56.100 0.007 0.000 0.899 258 R CB 0.998 31.276 30.300 -0.036 0.000 1.205 258 R HN 0.451 nan 8.270 nan 0.000 0.450 259 G N 1.259 110.113 108.800 0.090 0.000 2.469 259 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.219 259 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.219 259 G C 1.089 176.021 174.900 0.053 0.000 1.150 259 G CA 1.178 46.380 45.100 0.171 0.000 0.763 259 G HN 0.624 nan 8.290 nan 0.000 0.561 260 A N 0.195 122.884 122.820 -0.218 0.000 2.216 260 A HA 0.196 4.516 4.320 -0.000 0.000 0.214 260 A C 2.233 179.677 177.584 -0.234 0.000 1.160 260 A CA 0.683 52.391 52.037 -0.548 0.000 0.725 260 A CB -0.302 18.061 19.000 -1.062 0.000 0.784 260 A HN 0.423 nan 8.150 nan 0.000 0.472 261 I N -0.675 119.844 120.570 -0.084 0.000 2.493 261 I HA -0.175 3.995 4.170 -0.000 0.000 0.254 261 I C 0.527 176.671 176.117 0.045 0.000 1.160 261 I CA 0.110 61.399 61.300 -0.019 0.000 1.445 261 I CB -0.211 37.796 38.000 0.012 0.000 1.086 261 I HN 0.260 nan 8.210 nan 0.000 0.433 262 C N 0.513 119.884 119.300 0.118 0.000 2.366 262 C HA 0.412 4.872 4.460 -0.000 0.000 0.345 262 C C 0.440 175.503 174.990 0.122 0.000 1.209 262 C CA -0.874 58.253 59.018 0.181 0.000 2.050 262 C CB 1.557 29.549 27.740 0.420 0.000 2.359 262 C HN -0.065 nan 8.230 nan 0.000 0.527 263 V N 3.630 123.600 119.914 0.094 0.000 2.389 263 V HA 0.270 4.390 4.120 -0.000 0.000 0.264 263 V C 1.160 177.306 176.094 0.086 0.000 1.049 263 V CA 0.445 62.779 62.300 0.057 0.000 0.932 263 V CB 0.477 32.315 31.823 0.025 0.000 1.011 263 V HN 1.151 nan 8.190 nan 0.000 0.475 264 A N 4.445 127.257 122.820 -0.012 0.000 1.873 264 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 264 A C 2.035 179.672 177.584 0.089 0.000 1.193 264 A CA 1.508 53.468 52.037 -0.128 0.000 0.629 264 A CB -0.277 18.317 19.000 -0.676 0.000 0.826 264 A HN 0.754 nan 8.150 nan 0.000 0.447 265 E N 0.190 120.373 120.200 -0.029 0.000 2.204 265 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 265 E C 1.435 178.046 176.600 0.018 0.000 0.990 265 E CA 1.277 57.676 56.400 -0.001 0.000 0.821 265 E CB -0.407 29.270 29.700 -0.039 0.000 0.750 265 E HN 0.598 nan 8.360 nan 0.000 0.477 266 D N 0.168 120.577 120.400 0.014 0.000 2.117 266 D HA -0.090 4.550 4.640 -0.000 0.000 0.198 266 D C 2.122 178.389 176.300 -0.055 0.000 0.982 266 D CA 0.514 54.502 54.000 -0.020 0.000 0.828 266 D CB -0.187 40.599 40.800 -0.023 0.000 0.967 266 D HN -0.007 nan 8.370 nan 0.000 0.464 267 V N 1.312 121.207 119.914 -0.033 0.000 2.295 267 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 267 V C 2.495 178.482 176.094 -0.179 0.000 1.049 267 V CA 1.853 64.033 62.300 -0.198 0.000 1.024 267 V CB -0.800 30.785 31.823 -0.398 0.000 0.648 267 V HN 0.192 nan 8.190 nan 0.000 0.447 268 A N -0.075 122.738 122.820 -0.011 0.000 1.908 268 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 268 A C 2.412 179.974 177.584 -0.037 0.000 1.181 268 A CA 2.232 54.269 52.037 -0.000 0.000 0.627 268 A CB -0.818 18.260 19.000 0.130 0.000 0.818 268 A HN 0.594 nan 8.150 nan 0.000 0.445 269 A N -0.268 122.531 122.820 -0.036 0.000 1.933 269 A HA 0.159 4.479 4.320 -0.000 0.000 0.218 269 A C 2.472 180.009 177.584 -0.078 0.000 1.175 269 A CA 2.070 54.078 52.037 -0.048 0.000 0.628 269 A CB -0.919 18.056 19.000 -0.041 0.000 0.814 269 A HN 1.077 nan 8.150 nan 0.000 0.444 270 A N -0.901 121.851 122.820 -0.114 0.000 1.968 270 A HA 0.072 4.392 4.320 -0.000 0.000 0.217 270 A C 2.076 179.572 177.584 -0.147 0.000 1.169 270 A CA 1.547 53.496 52.037 -0.146 0.000 0.638 270 A CB -0.465 18.408 19.000 -0.212 0.000 0.812 270 A HN 0.545 nan 8.150 nan 0.000 0.446 271 L N -0.077 121.061 121.223 -0.142 0.000 2.027 271 L HA -0.094 4.246 4.340 -0.000 0.000 0.206 271 L C 2.223 179.036 176.870 -0.094 0.000 1.074 271 L CA 2.033 56.803 54.840 -0.117 0.000 0.745 271 L CB -0.553 41.443 42.059 -0.104 0.000 0.898 271 L HN 0.357 nan 8.230 nan 0.000 0.433 272 E N -0.475 119.681 120.200 -0.073 0.000 2.077 272 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 272 E C 2.294 178.849 176.600 -0.075 0.000 0.989 272 E CA 1.452 57.817 56.400 -0.058 0.000 0.800 272 E CB -0.439 29.241 29.700 -0.034 0.000 0.746 272 E HN 0.680 nan 8.360 nan 0.000 0.452 273 S N -0.620 115.032 115.700 -0.080 0.000 2.453 273 S HA 0.030 4.500 4.470 -0.000 0.000 0.231 273 S C 1.687 176.226 174.600 -0.102 0.000 1.005 273 S CA 1.238 59.390 58.200 -0.081 0.000 0.949 273 S CB 0.068 63.223 63.200 -0.074 0.000 0.774 273 S HN 0.356 nan 8.310 nan 0.000 0.510 274 G N 0.640 109.364 108.800 -0.127 0.000 2.175 274 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.244 274 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.244 274 G C 0.682 175.491 174.900 -0.152 0.000 0.982 274 G CA 0.679 45.687 45.100 -0.154 0.000 0.641 274 G HN 0.593 nan 8.290 nan 0.000 0.527 275 Q N 0.077 119.796 119.800 -0.135 0.000 2.096 275 Q HA 0.157 4.497 4.340 -0.000 0.000 0.204 275 Q C 1.267 177.167 176.000 -0.168 0.000 0.982 275 Q CA 1.450 57.174 55.803 -0.133 0.000 0.850 275 Q CB -0.119 28.541 28.738 -0.130 0.000 0.901 275 Q HN 0.662 nan 8.270 nan 0.000 0.422 276 L N 0.595 121.703 121.223 -0.192 0.000 2.325 276 L HA 0.423 4.763 4.340 -0.000 0.000 0.278 276 L C 1.131 177.863 176.870 -0.231 0.000 1.023 276 L CA -0.531 54.184 54.840 -0.208 0.000 0.811 276 L CB 1.457 43.411 42.059 -0.175 0.000 1.249 276 L HN 0.040 nan 8.230 nan 0.000 0.431 277 R N 1.008 121.292 120.500 -0.359 0.000 2.161 277 R HA 0.175 4.515 4.340 -0.000 0.000 0.213 277 R C 0.374 176.618 176.300 -0.095 0.000 1.055 277 R CA 0.531 56.423 56.100 -0.345 0.000 0.996 277 R CB 0.517 30.378 30.300 -0.731 0.000 0.901 277 R HN 0.851 nan 8.270 nan 0.000 0.456 278 G N -1.347 107.452 108.800 -0.002 0.000 2.720 278 G HA2 0.354 4.314 3.960 -0.000 0.000 0.295 278 G HA3 0.354 4.314 3.960 -0.000 0.000 0.295 278 G C -2.366 172.639 174.900 0.175 0.000 1.437 278 G CA -0.490 44.733 45.100 0.206 0.000 0.886 278 G HN 0.084 nan 8.290 nan 0.000 0.509 279 Y N 0.142 120.418 120.300 -0.039 0.000 2.492 279 Y HA 0.742 5.292 4.550 -0.000 0.000 0.346 279 Y C 0.154 175.959 175.900 -0.159 0.000 0.997 279 Y CA 0.070 58.074 58.100 -0.160 0.000 1.025 279 Y CB 2.409 40.661 38.460 -0.347 0.000 1.263 279 Y HN 1.046 nan 8.280 nan 0.000 0.454 280 G N 1.165 109.470 108.800 -0.824 0.000 2.608 280 G HA2 0.648 4.608 3.960 -0.000 0.000 0.291 280 G HA3 0.648 4.608 3.960 -0.000 0.000 0.291 280 G C -0.900 173.650 174.900 -0.583 0.000 1.425 280 G CA -0.353 44.457 45.100 -0.484 0.000 0.787 280 G HN 1.495 nan 8.290 nan 0.000 0.484 281 G N -0.611 108.056 108.800 -0.221 0.000 2.361 281 G HA2 0.478 4.438 3.960 -0.000 0.000 0.331 281 G HA3 0.478 4.438 3.960 -0.000 0.000 0.331 281 G C -0.660 174.287 174.900 0.079 0.000 1.324 281 G CA 0.669 45.713 45.100 -0.093 0.000 0.984 281 G HN 1.416 nan 8.290 nan 0.000 0.586 282 D N -1.665 118.813 120.400 0.131 0.000 2.582 282 D HA 0.274 4.914 4.640 -0.000 0.000 0.246 282 D C 0.635 177.183 176.300 0.414 0.000 1.334 282 D CA 0.652 54.843 54.000 0.319 0.000 0.805 282 D CB 0.313 41.203 40.800 0.150 0.000 1.087 282 D HN 1.262 nan 8.370 nan 0.000 0.499 283 V N -2.411 117.602 119.914 0.165 0.000 2.555 283 V HA 0.888 5.008 4.120 -0.000 0.000 0.302 283 V C -1.343 174.788 176.094 0.061 0.000 1.038 283 V CA -0.703 61.694 62.300 0.161 0.000 0.887 283 V CB 1.406 33.269 31.823 0.067 0.000 0.991 283 V HN 0.030 nan 8.190 nan 0.000 0.434 284 W N 3.382 124.761 121.300 0.132 0.000 3.033 284 W HA 0.790 5.450 4.660 -0.000 0.000 0.336 284 W C -1.232 175.341 176.519 0.091 0.000 1.173 284 W CA -0.786 56.587 57.345 0.047 0.000 1.185 284 W CB 2.179 31.583 29.460 -0.093 0.000 1.425 284 W HN 0.673 nan 8.180 nan 0.000 0.536 285 F N 3.893 123.893 119.950 0.083 0.000 2.617 285 F HA 0.577 5.104 4.527 -0.000 0.000 0.325 285 F C -2.491 173.373 175.800 0.107 0.000 1.179 285 F CA -2.863 55.172 58.000 0.057 0.000 0.965 285 F CB 1.098 40.088 39.000 -0.017 0.000 1.232 285 F HN 0.029 nan 8.300 nan 0.000 0.461 286 P HA 0.238 nan 4.420 nan 0.000 0.272 286 P C -1.621 175.684 177.300 0.008 0.000 1.230 286 P CA -0.265 62.653 63.100 -0.305 0.000 0.788 286 P CB 0.747 32.260 31.700 -0.311 0.000 0.949 287 Q N 1.201 121.025 119.800 0.041 0.000 2.323 287 Q HA 0.425 4.765 4.340 -0.000 0.000 0.271 287 Q C -2.314 173.694 176.000 0.013 0.000 1.048 287 Q CA -1.953 53.886 55.803 0.060 0.000 0.792 287 Q CB 1.076 29.889 28.738 0.125 0.000 1.280 287 Q HN 0.347 nan 8.270 nan 0.000 0.441 288 P HA 0.121 nan 4.420 nan 0.000 0.267 288 P C -1.128 176.092 177.300 -0.133 0.000 1.200 288 P CA -0.210 62.847 63.100 -0.071 0.000 0.772 288 P CB 0.562 32.236 31.700 -0.044 0.000 0.855 289 A N 4.391 127.020 122.820 -0.318 0.000 2.488 289 A HA 0.371 4.691 4.320 -0.000 0.000 0.249 289 A C -1.923 175.561 177.584 -0.167 0.000 1.083 289 A CA -0.962 50.885 52.037 -0.317 0.000 0.768 289 A CB -1.170 17.282 19.000 -0.912 0.000 1.017 289 A HN 0.423 nan 8.150 nan 0.000 0.496 290 P HA 0.113 nan 4.420 nan 0.000 0.267 290 P C 0.276 177.575 177.300 -0.002 0.000 1.200 290 P CA -0.130 62.963 63.100 -0.012 0.000 0.772 290 P CB 0.453 32.160 31.700 0.011 0.000 0.855 291 K N 0.961 121.355 120.400 -0.010 0.000 2.218 291 K HA -0.200 4.120 4.320 -0.000 0.000 0.205 291 K C 1.273 177.900 176.600 0.045 0.000 1.046 291 K CA 1.738 58.028 56.287 0.004 0.000 0.933 291 K CB -0.340 32.162 32.500 0.004 0.000 0.728 291 K HN 0.455 nan 8.250 nan 0.000 0.454 292 D N -0.494 119.937 120.400 0.051 0.000 2.369 292 D HA -0.075 4.565 4.640 -0.000 0.000 0.211 292 D C -0.266 176.092 176.300 0.098 0.000 1.077 292 D CA -0.167 53.869 54.000 0.061 0.000 0.842 292 D CB 0.090 40.902 40.800 0.020 0.000 0.947 292 D HN 0.159 nan 8.370 nan 0.000 0.509 293 H N 1.427 120.524 119.070 0.047 0.000 3.167 293 H HA -0.035 4.521 4.556 -0.000 0.000 0.306 293 H C -1.436 173.994 175.328 0.171 0.000 0.965 293 H CA -0.369 55.734 56.048 0.091 0.000 1.408 293 H CB 1.334 31.207 29.762 0.185 0.000 1.406 293 H HN 0.121 nan 8.280 nan 0.000 0.576 294 P HA -0.156 nan 4.420 nan 0.000 0.223 294 P C 1.038 178.629 177.300 0.486 0.000 1.144 294 P CA 1.000 64.205 63.100 0.174 0.000 0.783 294 P CB -0.030 31.680 31.700 0.017 0.000 0.771 295 W N 0.696 122.305 121.300 0.515 0.000 2.905 295 W HA 0.171 4.831 4.660 -0.000 0.000 0.251 295 W C 2.330 179.092 176.519 0.405 0.000 1.305 295 W CA -0.008 57.540 57.345 0.338 0.000 1.465 295 W CB -0.958 28.560 29.460 0.097 0.000 1.122 295 W HN 0.028 nan 8.180 nan 0.000 0.659 296 R N -0.243 120.671 120.500 0.689 0.000 2.073 296 R HA -0.087 4.253 4.340 -0.000 0.000 0.229 296 R C 0.956 177.444 176.300 0.313 0.000 1.120 296 R CA 1.464 57.854 56.100 0.484 0.000 0.967 296 R CB -0.213 30.287 30.300 0.333 0.000 0.862 296 R HN -0.036 nan 8.270 nan 0.000 0.436 297 D N -0.002 120.556 120.400 0.263 0.000 2.407 297 D HA 0.042 4.682 4.640 -0.000 0.000 0.208 297 D C 0.395 176.785 176.300 0.151 0.000 1.083 297 D CA 0.087 54.192 54.000 0.176 0.000 0.844 297 D CB 0.266 41.148 40.800 0.137 0.000 0.967 297 D HN 0.194 nan 8.370 nan 0.000 0.506 298 M N 0.387 120.091 119.600 0.175 0.000 2.248 298 M HA 0.287 4.767 4.480 -0.000 0.000 0.345 298 M C -0.099 176.254 176.300 0.089 0.000 1.243 298 M CA 0.325 55.695 55.300 0.116 0.000 1.090 298 M CB 0.884 33.547 32.600 0.106 0.000 1.683 298 M HN -0.370 nan 8.290 nan 0.000 0.450 299 R N 2.104 122.639 120.500 0.059 0.000 2.774 299 R HA 0.439 4.779 4.340 -0.000 0.000 0.272 299 R C -0.861 175.450 176.300 0.018 0.000 1.000 299 R CA -0.903 55.228 56.100 0.053 0.000 0.906 299 R CB 1.136 31.475 30.300 0.065 0.000 1.227 299 R HN 0.988 nan 8.270 nan 0.000 0.468 300 N N 0.273 118.980 118.700 0.013 0.000 2.294 300 N HA -0.023 4.717 4.740 -0.000 0.000 0.248 300 N C 0.694 176.175 175.510 -0.049 0.000 1.300 300 N CA -0.224 52.800 53.050 -0.044 0.000 0.925 300 N CB 0.472 38.918 38.487 -0.068 0.000 1.188 300 N HN 0.572 nan 8.380 nan 0.000 0.512 301 K N -1.781 118.532 120.400 -0.146 0.000 2.360 301 K HA -0.146 4.174 4.320 -0.000 0.000 0.201 301 K C 0.268 176.880 176.600 0.020 0.000 1.046 301 K CA 1.220 57.436 56.287 -0.118 0.000 0.945 301 K CB -0.380 31.989 32.500 -0.219 0.000 0.750 301 K HN 0.470 nan 8.250 nan 0.000 0.464 302 Y N 0.839 121.153 120.300 0.023 0.000 2.466 302 Y HA 0.251 4.801 4.550 -0.000 0.000 0.272 302 Y C 1.478 177.394 175.900 0.026 0.000 1.169 302 Y CA -0.398 57.717 58.100 0.025 0.000 1.285 302 Y CB 0.176 38.656 38.460 0.034 0.000 1.078 302 Y HN 0.400 nan 8.280 nan 0.000 0.523 303 G N -0.497 108.399 108.800 0.160 0.000 2.136 303 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.242 303 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.242 303 G C 0.434 175.398 174.900 0.106 0.000 0.989 303 G CA 0.346 45.511 45.100 0.108 0.000 0.682 303 G HN 0.696 nan 8.290 nan 0.000 0.522 304 A N -1.879 121.017 122.820 0.127 0.000 3.827 304 A HA 1.016 5.336 4.320 -0.000 0.000 0.199 304 A C 1.934 179.590 177.584 0.120 0.000 0.867 304 A CA 1.014 53.126 52.037 0.124 0.000 0.776 304 A CB -0.151 18.935 19.000 0.142 0.000 1.446 304 A HN 2.113 nan 8.150 nan 0.000 0.768 305 G N -0.252 108.635 108.800 0.145 0.000 2.153 305 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.252 305 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.252 305 G C -0.091 174.882 174.900 0.121 0.000 0.994 305 G CA 0.570 45.759 45.100 0.148 0.000 0.698 305 G HN 0.988 nan 8.290 nan 0.000 0.521 306 N N 0.008 118.778 118.700 0.117 0.000 2.442 306 N HA 0.644 5.384 4.740 -0.000 0.000 0.274 306 N C 0.133 175.713 175.510 0.116 0.000 1.002 306 N CA 0.222 53.340 53.050 0.112 0.000 0.910 306 N CB 1.461 40.024 38.487 0.126 0.000 1.244 306 N HN 0.626 nan 8.380 nan 0.000 0.492 307 A N 4.459 127.329 122.820 0.083 0.000 2.812 307 A HA 0.292 4.612 4.320 -0.000 0.000 0.294 307 A C 0.156 177.798 177.584 0.096 0.000 1.014 307 A CA -0.474 51.612 52.037 0.082 0.000 1.024 307 A CB -0.083 18.933 19.000 0.027 0.000 1.162 307 A HN 0.521 nan 8.150 nan 0.000 0.511 308 M N 1.690 121.383 119.600 0.155 0.000 2.245 308 M HA 0.282 4.762 4.480 -0.000 0.000 0.344 308 M C 0.705 177.242 176.300 0.395 0.000 1.170 308 M CA 0.702 56.158 55.300 0.260 0.000 1.135 308 M CB 0.150 32.969 32.600 0.365 0.000 1.574 308 M HN 0.611 nan 8.290 nan 0.000 0.452 309 T N 0.769 115.632 114.554 0.515 0.000 2.887 309 T HA 0.816 5.166 4.350 -0.000 0.000 0.292 309 T C -2.843 172.256 174.700 0.665 0.000 1.087 309 T CA -1.828 60.597 62.100 0.542 0.000 1.009 309 T CB 1.894 71.149 68.868 0.646 0.000 1.203 309 T HN 0.284 nan 8.240 nan 0.000 0.518 310 P HA 0.244 nan 4.420 nan 0.000 0.275 310 P C -0.717 176.922 177.300 0.566 0.000 1.266 310 P CA -0.376 62.952 63.100 0.379 0.000 0.793 310 P CB 0.042 31.850 31.700 0.179 0.000 1.074 311 H N 0.654 119.956 119.070 0.386 0.000 3.224 311 H HA 0.110 4.666 4.556 -0.000 0.000 0.265 311 H C -0.010 175.583 175.328 0.441 0.000 1.461 311 H CA 0.125 56.410 56.048 0.395 0.000 1.509 311 H CB -1.206 28.769 29.762 0.356 0.000 1.686 311 H HN 0.425 nan 8.280 nan 0.000 0.514 312 Y N 1.134 121.429 120.300 -0.009 0.000 2.666 312 Y HA 0.167 4.717 4.550 -0.000 0.000 0.260 312 Y C 1.723 177.494 175.900 -0.214 0.000 1.089 312 Y CA 0.292 58.299 58.100 -0.155 0.000 1.246 312 Y CB -0.275 38.143 38.460 -0.069 0.000 1.353 312 Y HN 0.385 nan 8.280 nan 0.000 0.558 313 S N 0.346 115.558 115.700 -0.813 0.000 2.400 313 S HA -0.096 4.374 4.470 -0.000 0.000 0.232 313 S C 1.806 176.206 174.600 -0.332 0.000 1.025 313 S CA 1.283 58.990 58.200 -0.822 0.000 0.993 313 S CB -0.989 61.683 63.200 -0.879 0.000 0.808 313 S HN 0.628 nan 8.310 nan 0.000 0.478 314 G N 0.534 109.260 108.800 -0.124 0.000 3.314 314 G HA2 0.322 4.282 3.960 -0.000 0.000 0.238 314 G HA3 0.322 4.282 3.960 -0.000 0.000 0.238 314 G C 0.458 175.262 174.900 -0.160 0.000 1.184 314 G CA 0.298 45.455 45.100 0.095 0.000 0.806 314 G HN 0.575 nan 8.290 nan 0.000 0.536 315 T N 0.531 114.777 114.554 -0.513 0.000 3.266 315 T HA 0.199 4.549 4.350 -0.000 0.000 0.278 315 T C 1.108 175.692 174.700 -0.192 0.000 1.010 315 T CA -0.004 61.792 62.100 -0.506 0.000 0.909 315 T CB 0.187 68.570 68.868 -0.808 0.000 1.122 315 T HN 0.302 nan 8.240 nan 0.000 0.536 316 T N 0.174 114.655 114.554 -0.123 0.000 2.795 316 T HA 0.284 4.634 4.350 -0.000 0.000 0.314 316 T C 1.558 176.209 174.700 -0.083 0.000 1.069 316 T CA -0.592 61.476 62.100 -0.052 0.000 1.071 316 T CB 0.482 69.328 68.868 -0.037 0.000 0.988 316 T HN 0.161 nan 8.240 nan 0.000 0.543 317 L N 0.260 121.447 121.223 -0.061 0.000 2.201 317 L HA -0.043 4.297 4.340 -0.000 0.000 0.212 317 L C 2.507 179.339 176.870 -0.064 0.000 1.105 317 L CA 1.180 55.979 54.840 -0.068 0.000 0.775 317 L CB -0.617 41.397 42.059 -0.074 0.000 0.913 317 L HN 0.694 nan 8.230 nan 0.000 0.440 318 D N 0.600 120.955 120.400 -0.076 0.000 2.117 318 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 318 D C 2.280 178.481 176.300 -0.166 0.000 0.982 318 D CA 1.489 55.437 54.000 -0.086 0.000 0.828 318 D CB 0.101 40.860 40.800 -0.068 0.000 0.967 318 D HN 0.313 nan 8.370 nan 0.000 0.464 319 A N 1.216 123.889 122.820 -0.244 0.000 1.877 319 A HA -0.243 4.077 4.320 -0.000 0.000 0.216 319 A C 2.156 179.258 177.584 -0.804 0.000 1.186 319 A CA 1.481 53.202 52.037 -0.527 0.000 0.620 319 A CB -0.731 18.006 19.000 -0.439 0.000 0.822 319 A HN 0.202 nan 8.150 nan 0.000 0.443 320 Q N -0.985 118.588 119.800 -0.378 0.000 2.135 320 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 320 Q C 2.172 178.184 176.000 0.020 0.000 0.981 320 Q CA 1.905 57.659 55.803 -0.082 0.000 0.856 320 Q CB -0.428 28.377 28.738 0.112 0.000 0.902 320 Q HN 0.691 nan 8.270 nan 0.000 0.425 321 T N 0.561 115.124 114.554 0.016 0.000 2.746 321 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 321 T C 1.689 176.329 174.700 -0.100 0.000 1.039 321 T CA 1.088 63.199 62.100 0.019 0.000 1.142 321 T CB -0.108 68.786 68.868 0.043 0.000 0.866 321 T HN 0.262 nan 8.240 nan 0.000 0.444 322 R N -0.189 120.208 120.500 -0.171 0.000 2.096 322 R HA -0.062 4.278 4.340 -0.000 0.000 0.235 322 R C 2.307 178.576 176.300 -0.052 0.000 1.127 322 R CA 1.259 57.272 56.100 -0.145 0.000 0.968 322 R CB -0.372 29.820 30.300 -0.180 0.000 0.861 322 R HN 0.431 nan 8.270 nan 0.000 0.440 323 Y N 0.433 120.724 120.300 -0.014 0.000 2.200 323 Y HA -0.071 4.479 4.550 -0.000 0.000 0.290 323 Y C 2.498 178.350 175.900 -0.081 0.000 1.137 323 Y CA 0.435 58.524 58.100 -0.018 0.000 1.163 323 Y CB -0.988 37.487 38.460 0.026 0.000 0.988 323 Y HN 0.074 nan 8.280 nan 0.000 0.518 324 A N -0.108 122.720 122.820 0.012 0.000 1.858 324 A HA -0.271 4.049 4.320 -0.000 0.000 0.216 324 A C 2.226 179.666 177.584 -0.240 0.000 1.190 324 A CA 2.016 53.937 52.037 -0.193 0.000 0.617 324 A CB -0.853 17.862 19.000 -0.474 0.000 0.827 324 A HN 0.383 nan 8.150 nan 0.000 0.443 325 Q N -0.075 119.602 119.800 -0.205 0.000 2.061 325 Q HA -0.059 4.281 4.340 -0.000 0.000 0.204 325 Q C 1.950 177.868 176.000 -0.137 0.000 0.984 325 Q CA 2.344 58.032 55.803 -0.191 0.000 0.846 325 Q CB -1.093 27.570 28.738 -0.125 0.000 0.902 325 Q HN 0.503 nan 8.270 nan 0.000 0.421 326 G N -1.277 107.487 108.800 -0.060 0.000 2.432 326 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 326 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 326 G C 1.400 176.278 174.900 -0.036 0.000 1.135 326 G CA 1.249 46.340 45.100 -0.015 0.000 0.767 326 G HN 0.445 nan 8.290 nan 0.000 0.550 327 T N 0.581 115.092 114.554 -0.072 0.000 2.812 327 T HA -0.022 4.328 4.350 -0.000 0.000 0.264 327 T C 2.380 176.985 174.700 -0.158 0.000 1.042 327 T CA 1.326 63.370 62.100 -0.093 0.000 1.140 327 T CB -0.098 68.717 68.868 -0.088 0.000 0.870 327 T HN 0.301 nan 8.240 nan 0.000 0.445 328 K N 1.250 121.462 120.400 -0.313 0.000 2.057 328 K HA -0.060 4.259 4.320 -0.000 0.000 0.207 328 K C 2.267 178.796 176.600 -0.119 0.000 1.049 328 K CA 1.307 57.279 56.287 -0.524 0.000 0.931 328 K CB -0.118 31.804 32.500 -0.963 0.000 0.714 328 K HN 0.149 nan 8.250 nan 0.000 0.440 329 N N 0.970 119.634 118.700 -0.060 0.000 2.104 329 N HA -0.139 4.601 4.740 -0.000 0.000 0.190 329 N C 1.794 177.368 175.510 0.107 0.000 1.024 329 N CA 1.194 54.274 53.050 0.049 0.000 0.853 329 N CB -0.228 38.282 38.487 0.039 0.000 1.008 329 N HN 0.169 nan 8.380 nan 0.000 0.424 330 I N 0.702 121.325 120.570 0.089 0.000 2.202 330 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 330 I C 2.050 178.256 176.117 0.147 0.000 1.091 330 I CA 0.786 62.186 61.300 0.167 0.000 1.368 330 I CB -0.203 37.827 38.000 0.049 0.000 1.058 330 I HN 0.048 nan 8.210 nan 0.000 0.410 331 L N 0.519 121.749 121.223 0.010 0.000 2.046 331 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 331 L C 2.654 179.403 176.870 -0.201 0.000 1.077 331 L CA 1.536 56.242 54.840 -0.223 0.000 0.747 331 L CB -0.736 41.258 42.059 -0.107 0.000 0.896 331 L HN 0.356 nan 8.230 nan 0.000 0.432 332 E N -0.315 120.005 120.200 0.201 0.000 2.077 332 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 332 E C 1.983 178.651 176.600 0.114 0.000 0.989 332 E CA 1.629 58.198 56.400 0.281 0.000 0.800 332 E CB -0.668 29.242 29.700 0.351 0.000 0.746 332 E HN 0.182 nan 8.360 nan 0.000 0.452 333 S N -0.132 115.610 115.700 0.069 0.000 2.383 333 S HA -0.104 4.366 4.470 -0.000 0.000 0.229 333 S C 1.495 176.019 174.600 -0.126 0.000 1.030 333 S CA 1.238 59.385 58.200 -0.089 0.000 1.002 333 S CB -0.512 62.591 63.200 -0.162 0.000 0.829 333 S HN 0.430 nan 8.310 nan 0.000 0.467 334 F N 1.487 121.412 119.950 -0.041 0.000 2.118 334 F HA 0.018 4.545 4.527 -0.000 0.000 0.293 334 F C 1.686 177.482 175.800 -0.007 0.000 1.102 334 F CA 1.104 59.150 58.000 0.077 0.000 1.247 334 F CB -0.338 38.730 39.000 0.113 0.000 1.017 334 F HN 0.074 nan 8.300 nan 0.000 0.475 335 F N 1.176 121.207 119.950 0.135 0.000 2.161 335 F HA -0.185 4.342 4.527 -0.000 0.000 0.300 335 F C 2.872 178.570 175.800 -0.169 0.000 1.089 335 F CA 1.664 59.668 58.000 0.007 0.000 1.282 335 F CB -1.910 37.181 39.000 0.151 0.000 1.010 335 F HN 0.131 nan 8.300 nan 0.000 0.485 336 T N -3.074 111.475 114.554 -0.008 0.000 3.072 336 T HA 0.227 4.577 4.350 -0.000 0.000 0.266 336 T C 1.881 176.366 174.700 -0.357 0.000 1.127 336 T CA 0.725 62.741 62.100 -0.140 0.000 1.107 336 T CB -0.624 68.176 68.868 -0.114 0.000 0.910 336 T HN 0.510 nan 8.240 nan 0.000 0.513 337 G N 1.538 109.917 108.800 -0.702 0.000 2.168 337 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.257 337 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.257 337 G C 0.808 175.026 174.900 -1.136 0.000 0.997 337 G CA 0.660 45.039 45.100 -1.201 0.000 0.708 337 G HN 0.559 nan 8.290 nan 0.000 0.520 338 K N -1.066 118.845 120.400 -0.815 0.000 2.137 338 K HA 0.226 4.546 4.320 -0.000 0.000 0.202 338 K C 1.064 177.413 176.600 -0.418 0.000 1.052 338 K CA 0.569 56.575 56.287 -0.468 0.000 0.961 338 K CB -0.019 32.316 32.500 -0.274 0.000 0.741 338 K HN 0.552 nan 8.250 nan 0.000 0.452 339 F N 1.772 121.501 119.950 -0.369 0.000 3.090 339 F HA -0.187 4.340 4.527 -0.000 0.000 0.282 339 F C -0.074 175.329 175.800 -0.662 0.000 0.923 339 F CA 0.567 58.133 58.000 -0.724 0.000 0.977 339 F CB -2.473 36.320 39.000 -0.345 0.000 0.954 339 F HN 0.249 nan 8.300 nan 0.000 0.695 340 D N -0.491 119.695 120.400 -0.356 0.000 2.994 340 D HA 0.086 4.726 4.640 -0.000 0.000 0.240 340 D C 0.155 176.407 176.300 -0.080 0.000 1.195 340 D CA -0.230 53.679 54.000 -0.152 0.000 0.957 340 D CB -0.534 40.214 40.800 -0.088 0.000 1.105 340 D HN 0.266 nan 8.370 nan 0.000 0.477 341 Y N 0.672 121.033 120.300 0.102 0.000 2.357 341 Y HA 0.180 4.730 4.550 -0.000 0.000 0.340 341 Y C 1.616 177.548 175.900 0.053 0.000 1.260 341 Y CA -0.544 57.603 58.100 0.078 0.000 1.425 341 Y CB 0.544 39.052 38.460 0.080 0.000 1.326 341 Y HN -0.141 nan 8.280 nan 0.000 0.580 342 R N 3.235 123.866 120.500 0.218 0.000 2.442 342 R HA 0.060 4.400 4.340 -0.000 0.000 0.291 342 R C -1.782 174.589 176.300 0.117 0.000 1.069 342 R CA -1.308 54.869 56.100 0.127 0.000 1.022 342 R CB 0.019 30.374 30.300 0.091 0.000 0.976 342 R HN 0.447 nan 8.270 nan 0.000 0.443 343 P HA -0.265 nan 4.420 nan 0.000 0.216 343 P C 1.131 178.462 177.300 0.052 0.000 1.150 343 P CA 1.282 64.425 63.100 0.073 0.000 0.843 343 P CB 0.139 31.873 31.700 0.055 0.000 0.787 344 Q N -0.803 119.025 119.800 0.046 0.000 2.369 344 Q HA -0.128 4.212 4.340 -0.000 0.000 0.206 344 Q C 0.667 176.682 176.000 0.025 0.000 0.963 344 Q CA 1.431 57.254 55.803 0.035 0.000 0.894 344 Q CB -0.845 27.913 28.738 0.034 0.000 0.965 344 Q HN 0.242 nan 8.270 nan 0.000 0.475 345 D N 1.187 121.602 120.400 0.024 0.000 2.323 345 D HA 0.170 4.809 4.640 -0.000 0.000 0.209 345 D C 0.395 176.657 176.300 -0.063 0.000 0.973 345 D CA 0.173 54.168 54.000 -0.009 0.000 0.874 345 D CB 0.216 41.015 40.800 -0.001 0.000 0.930 345 D HN 0.304 nan 8.370 nan 0.000 0.521 346 I N 1.417 121.956 120.570 -0.052 0.000 2.452 346 I HA 0.046 4.216 4.170 -0.000 0.000 0.287 346 I C 1.335 177.409 176.117 -0.071 0.000 1.079 346 I CA -0.084 61.157 61.300 -0.098 0.000 1.387 346 I CB 1.036 39.010 38.000 -0.043 0.000 1.404 346 I HN -0.188 nan 8.210 nan 0.000 0.522 347 I N 6.173 126.677 120.570 -0.111 0.000 2.685 347 I HA 0.108 4.278 4.170 -0.000 0.000 0.251 347 I C 0.347 176.369 176.117 -0.157 0.000 1.102 347 I CA 0.667 61.917 61.300 -0.085 0.000 1.442 347 I CB 0.222 38.165 38.000 -0.094 0.000 1.194 347 I HN 0.351 nan 8.210 nan 0.000 0.448 348 L N 1.783 122.870 121.223 -0.225 0.000 2.385 348 L HA 0.468 4.808 4.340 -0.000 0.000 0.273 348 L C -1.331 175.415 176.870 -0.207 0.000 0.990 348 L CA -0.736 53.935 54.840 -0.281 0.000 0.821 348 L CB 2.762 44.613 42.059 -0.345 0.000 1.279 348 L HN 0.010 nan 8.230 nan 0.000 0.412 349 L N 3.719 124.849 121.223 -0.155 0.000 2.294 349 L HA 0.412 4.752 4.340 -0.000 0.000 0.283 349 L C 0.105 176.908 176.870 -0.112 0.000 1.015 349 L CA 0.111 54.888 54.840 -0.105 0.000 0.831 349 L CB 0.526 42.568 42.059 -0.029 0.000 1.217 349 L HN 0.627 nan 8.230 nan 0.000 0.420 350 N N 4.395 123.020 118.700 -0.124 0.000 2.699 350 N HA -0.214 4.526 4.740 -0.000 0.000 0.256 350 N C 1.005 176.442 175.510 -0.122 0.000 0.993 350 N CA 0.894 53.872 53.050 -0.119 0.000 0.759 350 N CB -0.913 37.505 38.487 -0.115 0.000 0.906 350 N HN 1.183 nan 8.380 nan 0.000 0.541 351 G N -1.615 107.090 108.800 -0.159 0.000 2.205 351 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.261 351 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.261 351 G C -0.143 174.627 174.900 -0.216 0.000 0.980 351 G CA 0.498 45.487 45.100 -0.186 0.000 0.632 351 G HN 0.456 nan 8.290 nan 0.000 0.533 352 E N -0.055 120.038 120.200 -0.178 0.000 2.231 352 E HA 0.558 4.908 4.350 -0.000 0.000 0.277 352 E C 0.066 176.557 176.600 -0.182 0.000 0.999 352 E CA -0.720 55.603 56.400 -0.129 0.000 0.827 352 E CB 0.938 30.609 29.700 -0.049 0.000 1.101 352 E HN 0.367 nan 8.360 nan 0.000 0.393 353 Y N 0.000 120.277 120.300 -0.038 0.000 2.660 353 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 353 Y CA 0.000 58.079 58.100 -0.035 0.000 1.940 353 Y CB 0.000 38.441 38.460 -0.032 0.000 1.050 353 Y HN 0.000 nan 8.280 nan 0.000 0.758