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 3hzn_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAXDIVSVAL QRYSTKAFDP SKKLTAEEAD KIKTLLQYSP SSTNSQPWHF DATA SEQUENCE IVASTEEGKA RVAKSAAGNY TFNERKXLDA SHVVVFCAKT AXDDAWLERV DATA SEQUENCE VDQEDADGRF ATPEAKAAND KGRRFFADXH RVSLKDDHQW XAKQVYLNVG DATA SEQUENCE NFLLGVAAXG LDAVPIEGFD AEVLDAEFGL KEKGYTSLVV VPVGHHSVED DATA SEQUENCE FNAGLPKSRL PLETTLTEV 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.504 175.510 -0.010 0.000 1.280 -1 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 -1 N CB 0.000 38.481 38.487 -0.011 0.000 1.341 3 I N 1.195 121.761 120.570 -0.006 0.000 2.439 3 I HA -0.097 4.073 4.170 0.000 0.000 0.251 3 I C 1.874 177.989 176.117 -0.003 0.000 1.139 3 I CA 1.180 62.475 61.300 -0.007 0.000 1.438 3 I CB 0.359 38.355 38.000 -0.008 0.000 1.085 3 I HN 0.261 nan 8.210 nan 0.000 0.427 4 V N 0.292 120.206 119.914 -0.000 0.000 2.515 4 V HA -0.239 3.882 4.120 0.000 0.000 0.250 4 V C 2.679 178.775 176.094 0.003 0.000 1.058 4 V CA 1.805 64.107 62.300 0.002 0.000 1.064 4 V CB -1.148 30.677 31.823 0.004 0.000 0.675 4 V HN 0.677 nan 8.190 nan 0.000 0.461 5 S N -0.076 115.625 115.700 0.002 0.000 2.402 5 S HA -0.146 4.324 4.470 0.000 0.000 0.229 5 S C 1.950 176.553 174.600 0.005 0.000 1.021 5 S CA 1.676 59.878 58.200 0.003 0.000 0.974 5 S CB -0.333 62.867 63.200 0.001 0.000 0.800 5 S HN 0.317 nan 8.310 nan 0.000 0.484 6 V N 2.484 122.399 119.914 0.002 0.000 2.295 6 V HA -0.082 4.038 4.120 0.000 0.000 0.246 6 V C 3.206 179.304 176.094 0.006 0.000 1.049 6 V CA 1.710 64.011 62.300 0.001 0.000 1.024 6 V CB -1.554 30.262 31.823 -0.011 0.000 0.648 6 V HN 0.684 nan 8.190 nan 0.000 0.447 7 A N -0.327 122.496 122.820 0.004 0.000 1.933 7 A HA -0.121 4.199 4.320 0.000 0.000 0.218 7 A C 2.121 179.715 177.584 0.017 0.000 1.175 7 A CA 1.644 53.686 52.037 0.008 0.000 0.628 7 A CB -0.495 18.510 19.000 0.007 0.000 0.814 7 A HN 0.539 nan 8.150 nan 0.000 0.444 8 L N -1.023 120.209 121.223 0.015 0.000 2.492 8 L HA -0.044 4.296 4.340 0.000 0.000 0.223 8 L C 2.304 179.188 176.870 0.023 0.000 1.132 8 L CA 0.443 55.293 54.840 0.017 0.000 0.850 8 L CB -0.118 41.947 42.059 0.009 0.000 0.966 8 L HN 0.343 nan 8.230 nan 0.000 0.454 9 Q N 0.230 120.049 119.800 0.032 0.000 2.392 9 Q HA 0.093 4.433 4.340 0.000 0.000 0.219 9 Q C 0.733 176.796 176.000 0.104 0.000 0.895 9 Q CA 0.097 55.927 55.803 0.045 0.000 0.929 9 Q CB 0.445 29.204 28.738 0.036 0.000 1.077 9 Q HN 0.546 nan 8.270 nan 0.000 0.532 10 R N 0.313 120.869 120.500 0.093 0.000 2.726 10 R HA 0.332 4.672 4.340 0.000 0.000 0.272 10 R C -0.311 176.109 176.300 0.200 0.000 1.097 10 R CA -0.294 55.876 56.100 0.116 0.000 1.198 10 R CB 0.203 30.510 30.300 0.012 0.000 1.114 10 R HN -0.046 nan 8.270 nan 0.000 0.550 11 Y N -3.608 116.673 120.300 -0.031 0.000 2.741 11 Y HA 0.373 4.923 4.550 -0.000 0.000 0.339 11 Y C -1.667 174.218 175.900 -0.025 0.000 1.226 11 Y CA -1.366 56.714 58.100 -0.032 0.000 1.072 11 Y CB 0.854 39.281 38.460 -0.056 0.000 1.331 11 Y HN 0.609 nan 8.280 nan 0.000 0.453 12 S N 1.762 117.404 115.700 -0.096 0.000 2.430 12 S HA 0.218 4.688 4.470 0.000 0.000 0.282 12 S C -0.319 174.126 174.600 -0.259 0.000 1.186 12 S CA -0.404 57.699 58.200 -0.162 0.000 1.060 12 S CB 0.309 63.515 63.200 0.010 0.000 0.966 12 S HN 0.591 nan 8.310 nan 0.000 0.501 13 T N 4.906 119.168 114.554 -0.488 0.000 2.817 13 T HA 0.071 4.421 4.350 0.000 0.000 0.295 13 T C 1.171 175.757 174.700 -0.189 0.000 0.958 13 T CA -0.156 61.682 62.100 -0.437 0.000 1.157 13 T CB 0.292 68.701 68.868 -0.765 0.000 0.898 13 T HN 0.393 nan 8.240 nan 0.000 0.536 14 K N 1.444 121.821 120.400 -0.039 0.000 2.367 14 K HA 0.396 4.716 4.320 0.000 0.000 0.194 14 K C 0.383 176.994 176.600 0.019 0.000 1.027 14 K CA 0.048 56.352 56.287 0.030 0.000 1.075 14 K CB 0.811 33.357 32.500 0.078 0.000 0.845 14 K HN 0.623 nan 8.250 nan 0.000 0.529 15 A N 0.861 123.630 122.820 -0.084 0.000 2.491 15 A HA 0.617 4.937 4.320 0.000 0.000 0.293 15 A C -1.319 176.201 177.584 -0.107 0.000 1.047 15 A CA -0.733 51.302 52.037 -0.003 0.000 0.735 15 A CB 0.493 19.536 19.000 0.073 0.000 1.281 15 A HN 0.028 nan 8.150 nan 0.000 0.398 16 F N 1.208 121.230 119.950 0.120 0.000 2.399 16 F HA 0.414 4.941 4.527 -0.000 0.000 0.328 16 F C 0.709 176.567 175.800 0.096 0.000 1.084 16 F CA -0.119 57.948 58.000 0.113 0.000 1.053 16 F CB 1.263 40.313 39.000 0.082 0.000 1.209 16 F HN 0.578 nan 8.300 nan 0.000 0.502 17 D N 3.735 124.294 120.400 0.265 0.000 2.365 17 D HA 0.184 4.825 4.640 0.000 0.000 0.237 17 D C -1.918 174.481 176.300 0.166 0.000 1.190 17 D CA -2.232 51.869 54.000 0.167 0.000 0.867 17 D CB 1.364 42.225 40.800 0.103 0.000 1.050 17 D HN 0.125 nan 8.370 nan 0.000 0.491 18 P HA -0.039 nan 4.420 nan 0.000 0.239 18 P C 0.847 178.188 177.300 0.068 0.000 1.184 18 P CA 0.533 63.689 63.100 0.094 0.000 0.760 18 P CB 0.165 31.908 31.700 0.072 0.000 0.884 19 S N -2.240 113.500 115.700 0.067 0.000 2.511 19 S HA 0.158 4.628 4.470 0.000 0.000 0.214 19 S C 0.784 175.413 174.600 0.048 0.000 0.997 19 S CA -0.249 57.978 58.200 0.045 0.000 0.908 19 S CB -0.335 62.883 63.200 0.030 0.000 0.803 19 S HN -0.002 nan 8.310 nan 0.000 0.504 20 K N 2.386 122.832 120.400 0.077 0.000 2.267 20 K HA 0.365 4.685 4.320 0.000 0.000 0.282 20 K C -0.521 176.186 176.600 0.178 0.000 1.078 20 K CA -0.297 56.041 56.287 0.085 0.000 0.903 20 K CB 0.783 33.313 32.500 0.051 0.000 1.111 20 K HN 0.143 nan 8.250 nan 0.000 0.475 21 K N 2.481 122.963 120.400 0.135 0.000 2.156 21 K HA 0.336 4.656 4.320 0.000 0.000 0.250 21 K C -0.073 176.633 176.600 0.177 0.000 0.955 21 K CA -1.176 55.205 56.287 0.156 0.000 0.855 21 K CB 1.429 33.993 32.500 0.106 0.000 1.101 21 K HN 0.227 nan 8.250 nan 0.000 0.434 22 L N 1.649 122.972 121.223 0.168 0.000 2.453 22 L HA 0.028 4.368 4.340 0.000 0.000 0.272 22 L C 1.314 178.214 176.870 0.050 0.000 1.182 22 L CA 0.542 55.417 54.840 0.057 0.000 0.858 22 L CB 0.400 42.351 42.059 -0.180 0.000 1.120 22 L HN 0.773 nan 8.230 nan 0.000 0.474 23 T N 0.371 114.941 114.554 0.026 0.000 2.701 23 T HA 0.273 4.623 4.350 0.000 0.000 0.303 23 T C 1.333 176.029 174.700 -0.007 0.000 1.030 23 T CA -0.053 62.056 62.100 0.014 0.000 1.010 23 T CB 0.635 69.507 68.868 0.006 0.000 1.007 23 T HN 0.649 nan 8.240 nan 0.000 0.532 24 A N -0.058 122.763 122.820 0.001 0.000 1.902 24 A HA -0.053 4.267 4.320 0.000 0.000 0.217 24 A C 2.373 179.942 177.584 -0.026 0.000 1.181 24 A CA 1.825 53.861 52.037 -0.002 0.000 0.623 24 A CB -1.117 17.885 19.000 0.004 0.000 0.818 24 A HN 1.016 nan 8.150 nan 0.000 0.443 25 E N -0.356 119.827 120.200 -0.028 0.000 2.072 25 E HA -0.189 4.161 4.350 0.000 0.000 0.191 25 E C 1.945 178.509 176.600 -0.060 0.000 0.985 25 E CA 1.143 57.520 56.400 -0.037 0.000 0.801 25 E CB -0.084 29.598 29.700 -0.030 0.000 0.750 25 E HN 0.750 nan 8.360 nan 0.000 0.452 26 E N 0.149 120.307 120.200 -0.070 0.000 2.077 26 E HA -0.193 4.157 4.350 0.000 0.000 0.193 26 E C 2.014 178.519 176.600 -0.157 0.000 0.989 26 E CA 0.890 57.227 56.400 -0.105 0.000 0.800 26 E CB -0.119 29.522 29.700 -0.097 0.000 0.746 26 E HN 0.272 nan 8.360 nan 0.000 0.452 27 A N 1.569 124.276 122.820 -0.187 0.000 1.940 27 A HA -0.246 4.074 4.320 0.000 0.000 0.219 27 A C 1.818 179.327 177.584 -0.126 0.000 1.176 27 A CA 1.733 53.625 52.037 -0.242 0.000 0.631 27 A CB -0.336 18.559 19.000 -0.174 0.000 0.814 27 A HN 0.122 nan 8.150 nan 0.000 0.446 28 D N -0.357 119.994 120.400 -0.081 0.000 2.117 28 D HA -0.095 4.545 4.640 0.000 0.000 0.198 28 D C 1.871 178.136 176.300 -0.059 0.000 0.982 28 D CA 0.963 54.930 54.000 -0.055 0.000 0.828 28 D CB -0.078 40.700 40.800 -0.038 0.000 0.967 28 D HN 0.230 nan 8.370 nan 0.000 0.464 29 K N 1.012 121.368 120.400 -0.073 0.000 2.057 29 K HA -0.099 4.221 4.320 0.000 0.000 0.207 29 K C 2.406 178.966 176.600 -0.066 0.000 1.049 29 K CA 0.553 56.796 56.287 -0.073 0.000 0.931 29 K CB -0.707 31.740 32.500 -0.089 0.000 0.714 29 K HN 0.416 nan 8.250 nan 0.000 0.440 30 I N -1.015 119.510 120.570 -0.075 0.000 2.361 30 I HA -0.213 3.957 4.170 0.000 0.000 0.251 30 I C 1.894 178.038 176.117 0.045 0.000 1.133 30 I CA 1.323 62.632 61.300 0.015 0.000 1.413 30 I CB -0.330 37.699 38.000 0.049 0.000 1.073 30 I HN -0.061 nan 8.210 nan 0.000 0.424 31 K N 1.112 121.474 120.400 -0.064 0.000 2.057 31 K HA -0.081 4.239 4.320 0.000 0.000 0.207 31 K C 2.140 178.679 176.600 -0.100 0.000 1.049 31 K CA 2.024 58.228 56.287 -0.139 0.000 0.931 31 K CB -0.480 31.959 32.500 -0.101 0.000 0.714 31 K HN 0.343 nan 8.250 nan 0.000 0.440 32 T N 2.115 116.659 114.554 -0.018 0.000 2.759 32 T HA -0.108 4.243 4.350 0.000 0.000 0.269 32 T C 1.833 176.592 174.700 0.098 0.000 1.042 32 T CA 1.049 63.194 62.100 0.074 0.000 1.140 32 T CB -0.183 68.702 68.868 0.028 0.000 0.864 32 T HN 0.114 nan 8.240 nan 0.000 0.455 33 L N 0.281 121.523 121.223 0.032 0.000 2.046 33 L HA -0.058 4.282 4.340 0.000 0.000 0.208 33 L C 2.426 179.285 176.870 -0.020 0.000 1.077 33 L CA 1.124 56.000 54.840 0.060 0.000 0.747 33 L CB -0.562 41.548 42.059 0.085 0.000 0.896 33 L HN 0.276 nan 8.230 nan 0.000 0.432 34 L N -0.779 120.296 121.223 -0.246 0.000 2.046 34 L HA -0.242 4.098 4.340 0.000 0.000 0.208 34 L C 2.677 179.199 176.870 -0.581 0.000 1.077 34 L CA 1.273 55.633 54.840 -0.799 0.000 0.747 34 L CB -0.526 40.529 42.059 -1.673 0.000 0.896 34 L HN 0.353 nan 8.230 nan 0.000 0.432 35 Q N -0.457 119.190 119.800 -0.255 0.000 2.079 35 Q HA -0.208 4.132 4.340 0.000 0.000 0.200 35 Q C 1.745 177.697 176.000 -0.080 0.000 0.974 35 Q CA 1.708 57.471 55.803 -0.067 0.000 0.840 35 Q CB -0.009 28.709 28.738 -0.034 0.000 0.898 35 Q HN 0.503 nan 8.270 nan 0.000 0.430 36 Y N 0.137 120.459 120.300 0.037 0.000 2.466 36 Y HA 0.201 4.751 4.550 0.000 0.000 0.272 36 Y C 0.879 176.847 175.900 0.112 0.000 1.169 36 Y CA -0.104 58.044 58.100 0.081 0.000 1.285 36 Y CB 0.568 39.049 38.460 0.035 0.000 1.078 36 Y HN -0.012 nan 8.280 nan 0.000 0.523 37 S N 2.047 117.852 115.700 0.175 0.000 2.558 37 S HA 0.037 4.507 4.470 0.000 0.000 0.287 37 S C -2.121 172.676 174.600 0.328 0.000 1.321 37 S CA -1.244 57.071 58.200 0.191 0.000 1.048 37 S CB 0.291 63.520 63.200 0.048 0.000 0.844 37 S HN 0.059 nan 8.310 nan 0.000 0.512 38 P HA 0.366 nan 4.420 nan 0.000 0.276 38 P C -1.194 176.278 177.300 0.287 0.000 1.261 38 P CA -0.464 62.774 63.100 0.231 0.000 0.800 38 P CB 0.818 32.609 31.700 0.151 0.000 1.066 39 S N -2.166 113.611 115.700 0.128 0.000 2.552 39 S HA 0.306 4.776 4.470 0.000 0.000 0.272 39 S C -0.621 173.943 174.600 -0.059 0.000 1.150 39 S CA -0.867 57.339 58.200 0.010 0.000 0.849 39 S CB 0.636 63.699 63.200 -0.228 0.000 1.113 39 S HN 0.386 nan 8.310 nan 0.000 0.458 40 S N 2.088 117.730 115.700 -0.097 0.000 2.546 40 S HA 0.344 4.814 4.470 0.000 0.000 0.290 40 S C 1.328 175.901 174.600 -0.044 0.000 1.262 40 S CA 1.265 59.446 58.200 -0.031 0.000 1.083 40 S CB -1.129 62.153 63.200 0.135 0.000 0.859 40 S HN 2.487 nan 8.310 nan 0.000 0.495 41 T N 2.233 116.749 114.554 -0.062 0.000 5.221 41 T HA -0.312 4.038 4.350 0.000 0.000 0.299 41 T C 0.343 175.033 174.700 -0.017 0.000 1.489 41 T CA 1.617 63.697 62.100 -0.033 0.000 2.593 41 T CB -2.748 66.137 68.868 0.028 0.000 1.859 41 T HN 1.312 nan 8.240 nan 0.000 0.982 42 N N -0.250 118.421 118.700 -0.047 0.000 2.725 42 N HA -0.237 4.503 4.740 0.000 0.000 0.249 42 N C 1.032 176.466 175.510 -0.127 0.000 1.103 42 N CA 2.047 55.055 53.050 -0.070 0.000 0.707 42 N CB -1.468 37.002 38.487 -0.028 0.000 1.043 42 N HN 1.290 nan 8.380 nan 0.000 0.553 43 S N -0.992 114.614 115.700 -0.157 0.000 2.481 43 S HA -0.113 4.357 4.470 0.000 0.000 0.231 43 S C 0.677 175.172 174.600 -0.175 0.000 0.996 43 S CA 1.009 59.139 58.200 -0.118 0.000 0.942 43 S CB -0.162 62.975 63.200 -0.106 0.000 0.768 43 S HN 0.504 nan 8.310 nan 0.000 0.520 44 Q N 1.244 120.697 119.800 -0.579 0.000 2.443 44 Q HA -0.102 4.238 4.340 0.000 0.000 0.337 44 Q C -2.314 173.138 176.000 -0.912 0.000 1.401 44 Q CA 0.478 55.566 55.803 -1.192 0.000 0.943 44 Q CB -1.436 26.973 28.738 -0.549 0.000 1.177 44 Q HN 0.575 nan 8.270 nan 0.000 0.394 45 P HA 0.041 nan 4.420 nan 0.000 0.220 45 P C -0.970 176.172 177.300 -0.263 0.000 1.778 45 P CA 0.376 63.185 63.100 -0.484 0.000 0.912 45 P CB -0.717 30.718 31.700 -0.442 0.000 1.861 46 W N -0.618 120.595 121.300 -0.145 0.000 3.042 46 W HA 0.688 5.348 4.660 0.000 0.000 0.342 46 W C -1.844 174.330 176.519 -0.575 0.000 1.240 46 W CA -1.458 55.704 57.345 -0.303 0.000 1.166 46 W CB 0.212 29.465 29.460 -0.346 0.000 1.469 46 W HN -0.002 nan 8.180 nan 0.000 0.579 47 H N -0.173 118.479 119.070 -0.696 0.000 2.930 47 H HA 0.709 5.266 4.556 0.000 0.000 0.371 47 H C -1.849 172.796 175.328 -1.138 0.000 1.169 47 H CA -1.063 54.375 56.048 -1.017 0.000 1.157 47 H CB 1.682 30.657 29.762 -1.312 0.000 1.789 47 H HN 0.287 nan 8.280 nan 0.000 0.547 48 F N 3.536 123.041 119.950 -0.742 0.000 2.520 48 F HA 0.487 5.014 4.527 0.000 0.000 0.322 48 F C -0.522 174.971 175.800 -0.512 0.000 1.103 48 F CA -0.835 56.773 58.000 -0.653 0.000 0.926 48 F CB 1.380 39.926 39.000 -0.758 0.000 1.154 48 F HN 0.251 nan 8.300 nan 0.000 0.453 49 I N 3.279 123.683 120.570 -0.276 0.000 2.378 49 I HA 0.468 4.638 4.170 0.000 0.000 0.291 49 I C -0.992 174.957 176.117 -0.280 0.000 0.992 49 I CA -0.988 60.143 61.300 -0.282 0.000 1.154 49 I CB 1.831 39.545 38.000 -0.478 0.000 1.315 49 I HN 0.243 nan 8.210 nan 0.000 0.448 50 V N 5.956 125.754 119.914 -0.195 0.000 2.304 50 V HA 0.464 4.584 4.120 0.000 0.000 0.278 50 V C 0.411 176.440 176.094 -0.108 0.000 1.018 50 V CA -0.560 61.650 62.300 -0.150 0.000 0.814 50 V CB 1.315 33.083 31.823 -0.092 0.000 1.021 50 V HN 0.827 nan 8.190 nan 0.000 0.440 51 A N 3.670 126.411 122.820 -0.131 0.000 2.276 51 A HA 0.633 4.953 4.320 0.000 0.000 0.300 51 A C 0.925 178.387 177.584 -0.204 0.000 1.235 51 A CA 0.232 52.200 52.037 -0.115 0.000 0.867 51 A CB 0.678 19.629 19.000 -0.081 0.000 1.137 51 A HN 1.031 nan 8.150 nan 0.000 0.527 52 S N 0.764 116.313 115.700 -0.252 0.000 2.649 52 S HA 0.140 4.610 4.470 0.000 0.000 0.246 52 S C 0.714 175.143 174.600 -0.285 0.000 1.057 52 S CA 0.537 58.445 58.200 -0.487 0.000 1.051 52 S CB -0.387 62.418 63.200 -0.658 0.000 1.018 52 S HN 1.094 nan 8.310 nan 0.000 0.569 53 T N -0.029 114.430 114.554 -0.158 0.000 2.929 53 T HA 0.509 4.859 4.350 0.000 0.000 0.284 53 T C 0.733 175.388 174.700 -0.075 0.000 1.014 53 T CA -0.583 61.459 62.100 -0.097 0.000 1.051 53 T CB 1.405 70.237 68.868 -0.059 0.000 1.028 53 T HN -0.133 nan 8.240 nan 0.000 0.485 54 E N 1.549 121.716 120.200 -0.056 0.000 2.097 54 E HA -0.182 4.168 4.350 0.000 0.000 0.196 54 E C 1.852 178.434 176.600 -0.031 0.000 1.000 54 E CA 1.736 58.112 56.400 -0.040 0.000 0.804 54 E CB -0.273 29.411 29.700 -0.027 0.000 0.740 54 E HN 0.838 nan 8.360 nan 0.000 0.454 55 E N -0.053 120.131 120.200 -0.028 0.000 2.110 55 E HA -0.093 4.257 4.350 0.000 0.000 0.193 55 E C 2.109 178.701 176.600 -0.014 0.000 0.988 55 E CA 1.187 57.574 56.400 -0.023 0.000 0.804 55 E CB -0.642 29.043 29.700 -0.025 0.000 0.745 55 E HN 0.362 nan 8.360 nan 0.000 0.458 56 G N 1.370 110.164 108.800 -0.010 0.000 2.414 56 G HA2 -0.266 3.694 3.960 0.000 0.000 0.215 56 G HA3 -0.266 3.694 3.960 0.000 0.000 0.215 56 G C 1.304 176.225 174.900 0.035 0.000 1.188 56 G CA 0.695 45.812 45.100 0.028 0.000 0.783 56 G HN 0.175 nan 8.290 nan 0.000 0.537 57 K N 0.897 121.285 120.400 -0.020 0.000 2.097 57 K HA 0.052 4.372 4.320 0.000 0.000 0.206 57 K C 2.871 179.467 176.600 -0.007 0.000 1.049 57 K CA 0.938 57.205 56.287 -0.033 0.000 0.933 57 K CB -0.249 32.210 32.500 -0.069 0.000 0.717 57 K HN 0.257 nan 8.250 nan 0.000 0.442 58 A N 2.114 124.930 122.820 -0.006 0.000 1.883 58 A HA -0.212 4.108 4.320 0.000 0.000 0.217 58 A C 2.143 179.734 177.584 0.012 0.000 1.186 58 A CA 1.505 53.541 52.037 -0.002 0.000 0.624 58 A CB -0.453 18.540 19.000 -0.010 0.000 0.822 58 A HN 0.233 nan 8.150 nan 0.000 0.444 59 R N -0.792 119.721 120.500 0.022 0.000 2.081 59 R HA -0.076 4.264 4.340 0.000 0.000 0.235 59 R C 2.059 178.439 176.300 0.133 0.000 1.131 59 R CA 1.440 57.552 56.100 0.021 0.000 0.960 59 R CB -0.600 29.656 30.300 -0.073 0.000 0.856 59 R HN 0.407 nan 8.270 nan 0.000 0.436 60 V N 1.181 121.204 119.914 0.182 0.000 2.295 60 V HA -0.249 3.871 4.120 0.000 0.000 0.246 60 V C 2.480 178.596 176.094 0.038 0.000 1.049 60 V CA 1.942 64.315 62.300 0.120 0.000 1.024 60 V CB -0.846 30.970 31.823 -0.012 0.000 0.648 60 V HN 0.414 nan 8.190 nan 0.000 0.447 61 A N -0.241 122.589 122.820 0.016 0.000 1.997 61 A HA -0.317 4.003 4.320 0.000 0.000 0.221 61 A C 2.212 179.814 177.584 0.031 0.000 1.172 61 A CA 2.224 54.265 52.037 0.008 0.000 0.645 61 A CB -0.587 18.416 19.000 0.004 0.000 0.813 61 A HN 0.590 nan 8.150 nan 0.000 0.454 62 K N 0.456 120.882 120.400 0.043 0.000 2.360 62 K HA -0.117 4.203 4.320 0.000 0.000 0.201 62 K C 2.025 178.673 176.600 0.080 0.000 1.046 62 K CA 1.345 57.661 56.287 0.049 0.000 0.940 62 K CB -0.176 32.346 32.500 0.038 0.000 0.748 62 K HN 0.725 nan 8.250 nan 0.000 0.465 63 S N -0.012 115.748 115.700 0.101 0.000 2.515 63 S HA 0.011 4.481 4.470 0.000 0.000 0.231 63 S C 1.858 176.573 174.600 0.192 0.000 0.987 63 S CA 0.623 58.923 58.200 0.166 0.000 0.936 63 S CB 0.171 63.491 63.200 0.199 0.000 0.766 63 S HN 0.266 nan 8.310 nan 0.000 0.528 64 A N 0.783 123.678 122.820 0.124 0.000 2.238 64 A HA 0.742 5.062 4.320 0.000 0.000 0.210 64 A C 2.162 179.802 177.584 0.093 0.000 1.179 64 A CA 0.537 52.645 52.037 0.118 0.000 0.827 64 A CB -0.721 18.292 19.000 0.022 0.000 0.856 64 A HN 0.646 nan 8.150 nan 0.000 0.488 65 A N -0.022 122.847 122.820 0.082 0.000 1.972 65 A HA 0.190 4.510 4.320 0.000 0.000 0.219 65 A C 2.011 179.603 177.584 0.014 0.000 1.169 65 A CA 1.858 53.919 52.037 0.040 0.000 0.635 65 A CB -0.793 18.230 19.000 0.039 0.000 0.810 65 A HN 0.576 nan 8.150 nan 0.000 0.446 66 G N -0.697 108.112 108.800 0.015 0.000 2.542 66 G HA2 -0.012 3.949 3.960 0.000 0.000 0.211 66 G HA3 -0.012 3.949 3.960 0.000 0.000 0.211 66 G C 1.017 175.825 174.900 -0.154 0.000 1.702 66 G CA 0.532 45.602 45.100 -0.049 0.000 0.935 66 G HN 0.432 nan 8.290 nan 0.000 0.509 67 N N -0.485 117.998 118.700 -0.362 0.000 2.449 67 N HA 0.095 4.835 4.740 0.000 0.000 0.191 67 N C -0.074 175.000 175.510 -0.726 0.000 1.161 67 N CA 0.022 52.745 53.050 -0.545 0.000 0.863 67 N CB 0.027 38.107 38.487 -0.679 0.000 0.980 67 N HN 0.375 nan 8.380 nan 0.000 0.458 68 Y N -1.645 118.551 120.300 -0.173 0.000 2.719 68 Y HA 0.200 4.750 4.550 -0.000 0.000 0.251 68 Y C 1.794 177.281 175.900 -0.687 0.000 1.159 68 Y CA -0.335 57.415 58.100 -0.583 0.000 1.166 68 Y CB -0.434 37.817 38.460 -0.348 0.000 1.219 68 Y HN 0.008 nan 8.280 nan 0.000 0.551 69 T N -2.468 111.928 114.554 -0.263 0.000 2.881 69 T HA -0.251 4.099 4.350 0.000 0.000 0.270 69 T C 1.625 176.270 174.700 -0.092 0.000 1.068 69 T CA 1.486 63.517 62.100 -0.115 0.000 1.131 69 T CB -0.934 67.929 68.868 -0.009 0.000 0.871 69 T HN 0.411 nan 8.240 nan 0.000 0.479 70 F N 1.598 121.612 119.950 0.106 0.000 2.546 70 F HA 0.289 4.816 4.527 -0.000 0.000 0.298 70 F C 1.640 177.510 175.800 0.116 0.000 1.120 70 F CA -0.069 57.989 58.000 0.097 0.000 1.456 70 F CB -1.049 38.004 39.000 0.089 0.000 1.088 70 F HN 0.048 nan 8.300 nan 0.000 0.572 71 N N 0.715 119.297 118.700 -0.197 0.000 2.325 71 N HA -0.061 4.679 4.740 0.000 0.000 0.182 71 N C 1.777 177.305 175.510 0.030 0.000 1.088 71 N CA 0.630 53.685 53.050 0.010 0.000 0.879 71 N CB -0.172 38.269 38.487 -0.077 0.000 0.983 71 N HN 0.615 nan 8.380 nan 0.000 0.471 72 E N 1.203 121.404 120.200 0.002 0.000 2.058 72 E HA -0.224 4.127 4.350 0.000 0.000 0.194 72 E C 1.917 178.546 176.600 0.048 0.000 0.997 72 E CA 1.115 57.527 56.400 0.019 0.000 0.801 72 E CB 0.153 29.863 29.700 0.016 0.000 0.746 72 E HN 0.051 nan 8.360 nan 0.000 0.450 73 R N 1.129 121.676 120.500 0.078 0.000 2.080 73 R HA -0.077 4.263 4.340 0.000 0.000 0.236 73 R C 0.746 177.123 176.300 0.128 0.000 1.137 73 R CA 1.434 57.593 56.100 0.098 0.000 0.943 73 R CB -0.125 30.242 30.300 0.113 0.000 0.846 73 R HN 0.016 nan 8.270 nan 0.000 0.431 77 D N 1.869 122.278 120.400 0.015 0.000 2.249 77 D HA 0.164 4.804 4.640 0.000 0.000 0.205 77 D C 1.162 177.455 176.300 -0.011 0.000 0.962 77 D CA 0.910 54.945 54.000 0.059 0.000 0.860 77 D CB 0.176 41.082 40.800 0.176 0.000 0.955 77 D HN 0.317 nan 8.370 nan 0.000 0.505 78 A N 0.440 123.102 122.820 -0.263 0.000 2.448 78 A HA 0.180 4.500 4.320 0.000 0.000 0.239 78 A C 1.687 179.133 177.584 -0.231 0.000 1.080 78 A CA 0.402 52.098 52.037 -0.568 0.000 0.779 78 A CB 0.575 18.931 19.000 -1.073 0.000 1.026 78 A HN 0.082 nan 8.150 nan 0.000 0.499 79 S N 0.123 115.748 115.700 -0.126 0.000 2.345 79 S HA -0.047 4.423 4.470 0.000 0.000 0.219 79 S C 0.616 175.188 174.600 -0.047 0.000 1.031 79 S CA 1.399 59.608 58.200 0.016 0.000 0.984 79 S CB -0.396 62.912 63.200 0.180 0.000 0.874 79 S HN 0.802 nan 8.310 nan 0.000 0.451 80 H N -1.043 117.939 119.070 -0.148 0.000 2.637 80 H HA 0.685 5.241 4.556 -0.000 0.000 0.363 80 H C -1.287 173.940 175.328 -0.168 0.000 1.131 80 H CA -0.505 55.467 56.048 -0.127 0.000 1.183 80 H CB 1.961 31.672 29.762 -0.085 0.000 1.637 80 H HN 0.059 nan 8.280 nan 0.000 0.531 81 V N 3.544 123.409 119.914 -0.082 0.000 2.482 81 V HA 0.305 4.425 4.120 0.000 0.000 0.295 81 V C -0.641 175.357 176.094 -0.160 0.000 1.026 81 V CA -0.772 61.449 62.300 -0.132 0.000 0.856 81 V CB 1.742 33.467 31.823 -0.163 0.000 1.001 81 V HN 0.499 nan 8.190 nan 0.000 0.424 82 V N 5.546 125.353 119.914 -0.179 0.000 2.435 82 V HA 0.505 4.625 4.120 0.000 0.000 0.290 82 V C -0.104 175.799 176.094 -0.319 0.000 1.030 82 V CA -0.631 61.473 62.300 -0.326 0.000 0.881 82 V CB 1.913 33.418 31.823 -0.529 0.000 0.983 82 V HN 0.600 nan 8.190 nan 0.000 0.445 83 V N 5.097 124.781 119.914 -0.384 0.000 2.370 83 V HA 0.449 4.569 4.120 0.000 0.000 0.283 83 V C -0.489 175.415 176.094 -0.318 0.000 1.023 83 V CA -0.451 61.658 62.300 -0.319 0.000 0.857 83 V CB 1.227 32.820 31.823 -0.383 0.000 0.985 83 V HN 0.660 nan 8.190 nan 0.000 0.443 84 F N 3.542 123.364 119.950 -0.215 0.000 2.404 84 F HA 0.462 4.989 4.527 -0.000 0.000 0.358 84 F C 0.593 176.314 175.800 -0.131 0.000 1.120 84 F CA -0.219 57.691 58.000 -0.150 0.000 1.144 84 F CB 0.777 39.666 39.000 -0.186 0.000 1.133 84 F HN 0.430 nan 8.300 nan 0.000 0.495 85 C N 2.491 121.758 119.300 -0.055 0.000 2.435 85 C HA 0.906 5.366 4.460 0.000 0.000 0.333 85 C C 0.307 175.333 174.990 0.060 0.000 1.202 85 C CA -1.003 58.014 59.018 -0.002 0.000 1.830 85 C CB 0.850 28.550 27.740 -0.066 0.000 2.326 85 C HN 0.898 nan 8.230 nan 0.000 0.507 86 A N 1.663 124.561 122.820 0.130 0.000 2.325 86 A HA 0.638 4.958 4.320 0.000 0.000 0.333 86 A C -0.380 177.288 177.584 0.140 0.000 1.155 86 A CA -0.560 51.553 52.037 0.127 0.000 0.814 86 A CB 0.473 19.533 19.000 0.100 0.000 1.206 86 A HN 0.888 nan 8.150 nan 0.000 0.482 87 K N 0.735 121.139 120.400 0.006 0.000 2.448 87 K HA 0.127 4.447 4.320 0.000 0.000 0.278 87 K C 1.203 177.691 176.600 -0.188 0.000 1.009 87 K CA 0.732 56.865 56.287 -0.256 0.000 0.995 87 K CB 0.569 32.772 32.500 -0.495 0.000 0.917 87 K HN 0.860 nan 8.250 nan 0.000 0.481 88 T N -0.666 113.747 114.554 -0.236 0.000 2.985 88 T HA 0.082 4.432 4.350 0.000 0.000 0.266 88 T C 0.719 175.370 174.700 -0.082 0.000 1.076 88 T CA 0.398 62.430 62.100 -0.114 0.000 1.135 88 T CB 0.187 68.990 68.868 -0.109 0.000 0.890 88 T HN 0.570 nan 8.240 nan 0.000 0.480 92 D N 0.664 121.121 120.400 0.095 0.000 2.172 92 D HA -0.180 4.460 4.640 0.000 0.000 0.196 92 D C 1.944 178.303 176.300 0.099 0.000 0.999 92 D CA 2.284 56.338 54.000 0.088 0.000 0.856 92 D CB -0.240 40.595 40.800 0.058 0.000 0.934 92 D HN 0.580 nan 8.370 nan 0.000 0.453 93 A N 0.806 123.691 122.820 0.109 0.000 1.933 93 A HA -0.182 4.138 4.320 0.000 0.000 0.218 93 A C 2.152 179.822 177.584 0.144 0.000 1.175 93 A CA 1.149 53.251 52.037 0.108 0.000 0.628 93 A CB -1.082 17.985 19.000 0.112 0.000 0.814 93 A HN 0.440 nan 8.150 nan 0.000 0.444 94 W N 0.435 121.734 121.300 -0.001 0.000 2.409 94 W HA -0.081 4.579 4.660 -0.000 0.000 0.299 94 W C 1.626 178.145 176.519 -0.000 0.000 1.203 94 W CA 1.315 58.656 57.345 -0.006 0.000 1.298 94 W CB -0.226 29.220 29.460 -0.024 0.000 1.127 94 W HN 0.295 nan 8.180 nan 0.000 0.528 95 L N 0.340 121.663 121.223 0.165 0.000 2.187 95 L HA -0.222 4.118 4.340 0.000 0.000 0.213 95 L C 2.447 179.317 176.870 -0.000 0.000 1.100 95 L CA 1.464 56.353 54.840 0.083 0.000 0.765 95 L CB -0.692 41.443 42.059 0.126 0.000 0.904 95 L HN 0.036 nan 8.230 nan 0.000 0.437 96 E N 0.106 120.302 120.200 -0.007 0.000 2.086 96 E HA -0.187 4.163 4.350 0.000 0.000 0.190 96 E C 2.335 178.889 176.600 -0.077 0.000 0.975 96 E CA 0.286 56.673 56.400 -0.023 0.000 0.813 96 E CB 0.170 29.869 29.700 -0.002 0.000 0.768 96 E HN 0.277 nan 8.360 nan 0.000 0.457 97 R N 0.408 120.819 120.500 -0.148 0.000 2.096 97 R HA -0.120 4.220 4.340 0.000 0.000 0.235 97 R C 2.136 178.263 176.300 -0.289 0.000 1.127 97 R CA 1.169 57.123 56.100 -0.242 0.000 0.968 97 R CB -0.054 30.009 30.300 -0.396 0.000 0.861 97 R HN 0.080 nan 8.270 nan 0.000 0.440 98 V N 0.072 119.785 119.914 -0.336 0.000 2.270 98 V HA -0.193 3.927 4.120 0.000 0.000 0.245 98 V C 2.261 178.298 176.094 -0.094 0.000 1.043 98 V CA 1.677 63.814 62.300 -0.272 0.000 1.014 98 V CB -0.272 31.402 31.823 -0.248 0.000 0.645 98 V HN 0.273 nan 8.190 nan 0.000 0.447 99 V N 0.139 120.038 119.914 -0.025 0.000 2.515 99 V HA -0.229 3.891 4.120 0.000 0.000 0.250 99 V C 2.120 178.289 176.094 0.126 0.000 1.058 99 V CA 2.375 64.730 62.300 0.092 0.000 1.064 99 V CB -0.452 31.402 31.823 0.051 0.000 0.675 99 V HN 0.595 nan 8.190 nan 0.000 0.461 100 D N -0.714 119.704 120.400 0.029 0.000 2.178 100 D HA -0.147 4.493 4.640 0.000 0.000 0.202 100 D C 2.075 178.387 176.300 0.020 0.000 0.974 100 D CA 1.344 55.363 54.000 0.031 0.000 0.841 100 D CB -0.092 40.702 40.800 -0.011 0.000 0.953 100 D HN 0.544 nan 8.370 nan 0.000 0.478 101 Q N 0.942 120.724 119.800 -0.029 0.000 2.123 101 Q HA -0.067 4.273 4.340 0.000 0.000 0.199 101 Q C 1.707 177.682 176.000 -0.042 0.000 0.966 101 Q CA 1.264 57.036 55.803 -0.051 0.000 0.845 101 Q CB -0.016 28.659 28.738 -0.104 0.000 0.907 101 Q HN 0.259 nan 8.270 nan 0.000 0.439 102 E N -0.020 120.166 120.200 -0.024 0.000 2.110 102 E HA -0.193 4.157 4.350 0.000 0.000 0.193 102 E C 1.362 177.840 176.600 -0.204 0.000 0.988 102 E CA 1.143 57.476 56.400 -0.113 0.000 0.804 102 E CB -0.062 29.602 29.700 -0.060 0.000 0.745 102 E HN 0.448 nan 8.360 nan 0.000 0.458 103 D N 0.476 120.913 120.400 0.063 0.000 2.117 103 D HA -0.080 4.560 4.640 0.000 0.000 0.198 103 D C 1.855 178.170 176.300 0.025 0.000 0.982 103 D CA 1.348 55.438 54.000 0.149 0.000 0.828 103 D CB -0.049 40.933 40.800 0.304 0.000 0.967 103 D HN 0.101 nan 8.370 nan 0.000 0.464 104 A N 0.188 123.015 122.820 0.012 0.000 2.015 104 A HA -0.115 4.205 4.320 0.000 0.000 0.219 104 A C 1.781 179.349 177.584 -0.026 0.000 1.163 104 A CA 1.399 53.434 52.037 -0.003 0.000 0.646 104 A CB -0.278 18.718 19.000 -0.005 0.000 0.806 104 A HN 0.145 nan 8.150 nan 0.000 0.448 105 D N -1.116 119.250 120.400 -0.056 0.000 2.347 105 D HA 0.190 4.830 4.640 0.000 0.000 0.213 105 D C 1.227 177.476 176.300 -0.085 0.000 0.985 105 D CA 1.194 55.156 54.000 -0.063 0.000 0.879 105 D CB 0.109 40.868 40.800 -0.069 0.000 0.919 105 D HN 0.587 nan 8.370 nan 0.000 0.526 106 G N 1.476 110.207 108.800 -0.114 0.000 2.164 106 G HA2 -0.296 3.664 3.960 0.000 0.000 0.212 106 G HA3 -0.296 3.664 3.960 0.000 0.000 0.212 106 G C 0.906 175.693 174.900 -0.187 0.000 1.031 106 G CA -0.165 44.870 45.100 -0.107 0.000 0.730 106 G HN 0.292 nan 8.290 nan 0.000 0.501 107 R N -1.220 119.036 120.500 -0.407 0.000 2.280 107 R HA 0.293 4.633 4.340 0.000 0.000 0.195 107 R C -0.078 175.883 176.300 -0.566 0.000 0.935 107 R CA 0.507 56.276 56.100 -0.551 0.000 1.033 107 R CB 0.195 30.037 30.300 -0.764 0.000 0.964 107 R HN 0.353 nan 8.270 nan 0.000 0.489 108 F N -0.964 118.989 119.950 0.006 0.000 2.449 108 F HA 0.400 4.927 4.527 0.000 0.000 0.342 108 F C 0.795 176.598 175.800 0.005 0.000 1.127 108 F CA -1.313 56.691 58.000 0.006 0.000 0.975 108 F CB 1.553 40.556 39.000 0.004 0.000 1.146 108 F HN -0.184 nan 8.300 nan 0.000 0.444 109 A N 1.522 124.447 122.820 0.175 0.000 2.081 109 A HA 0.232 4.552 4.320 0.000 0.000 0.214 109 A C 0.857 178.495 177.584 0.090 0.000 1.158 109 A CA 1.165 53.260 52.037 0.098 0.000 0.724 109 A CB -0.372 18.668 19.000 0.067 0.000 0.826 109 A HN 0.706 nan 8.150 nan 0.000 0.463 110 T N -5.949 108.669 114.554 0.106 0.000 2.896 110 T HA 0.539 4.890 4.350 0.000 0.000 0.297 110 T C -2.696 172.028 174.700 0.040 0.000 1.108 110 T CA -1.519 60.618 62.100 0.061 0.000 1.004 110 T CB 1.786 70.676 68.868 0.037 0.000 1.159 110 T HN -0.151 nan 8.240 nan 0.000 0.499 111 P HA 0.020 nan 4.420 nan 0.000 0.220 111 P C 1.079 178.335 177.300 -0.073 0.000 1.148 111 P CA 0.857 63.936 63.100 -0.036 0.000 0.803 111 P CB 0.108 31.795 31.700 -0.021 0.000 0.782 112 E N -0.139 120.035 120.200 -0.043 0.000 2.085 112 E HA -0.154 4.196 4.350 0.000 0.000 0.194 112 E C 2.123 178.679 176.600 -0.073 0.000 0.994 112 E CA 1.602 57.974 56.400 -0.048 0.000 0.801 112 E CB -1.059 28.629 29.700 -0.020 0.000 0.743 112 E HN 0.163 nan 8.360 nan 0.000 0.453 113 A N 0.961 123.748 122.820 -0.054 0.000 1.898 113 A HA -0.218 4.102 4.320 0.000 0.000 0.216 113 A C 2.081 179.479 177.584 -0.310 0.000 1.181 113 A CA 1.775 53.786 52.037 -0.044 0.000 0.620 113 A CB -0.431 18.643 19.000 0.123 0.000 0.819 113 A HN 0.175 nan 8.150 nan 0.000 0.442 114 K N -0.097 119.958 120.400 -0.576 0.000 2.002 114 K HA -0.079 4.241 4.320 0.000 0.000 0.209 114 K C 2.102 178.336 176.600 -0.610 0.000 1.048 114 K CA 1.447 57.015 56.287 -1.199 0.000 0.930 114 K CB -0.412 31.616 32.500 -0.786 0.000 0.714 114 K HN 0.298 nan 8.250 nan 0.000 0.438 115 A N 0.882 123.513 122.820 -0.315 0.000 1.978 115 A HA -0.094 4.226 4.320 0.000 0.000 0.220 115 A C 2.316 179.819 177.584 -0.136 0.000 1.170 115 A CA 1.872 53.803 52.037 -0.178 0.000 0.636 115 A CB -0.815 18.120 19.000 -0.109 0.000 0.810 115 A HN 0.537 nan 8.150 nan 0.000 0.448 116 A N 0.185 122.924 122.820 -0.135 0.000 1.930 116 A HA -0.178 4.142 4.320 0.000 0.000 0.217 116 A C 2.071 179.625 177.584 -0.050 0.000 1.175 116 A CA 1.611 53.606 52.037 -0.070 0.000 0.627 116 A CB -0.609 18.366 19.000 -0.042 0.000 0.815 116 A HN 0.654 nan 8.150 nan 0.000 0.443 117 N N 0.112 118.743 118.700 -0.115 0.000 2.106 117 N HA -0.201 4.539 4.740 0.000 0.000 0.188 117 N C 1.472 176.980 175.510 -0.003 0.000 1.029 117 N CA 1.856 54.890 53.050 -0.027 0.000 0.848 117 N CB -0.316 38.170 38.487 -0.001 0.000 1.007 117 N HN 0.371 nan 8.380 nan 0.000 0.423 118 D N 0.998 121.351 120.400 -0.077 0.000 2.123 118 D HA -0.176 4.465 4.640 0.000 0.000 0.196 118 D C 2.000 178.323 176.300 0.037 0.000 0.992 118 D CA 1.125 55.114 54.000 -0.018 0.000 0.833 118 D CB -0.195 40.568 40.800 -0.062 0.000 0.954 118 D HN 0.384 nan 8.370 nan 0.000 0.455 119 K N -0.286 120.127 120.400 0.021 0.000 2.057 119 K HA -0.092 4.228 4.320 0.000 0.000 0.207 119 K C 2.151 178.829 176.600 0.130 0.000 1.049 119 K CA 1.595 57.917 56.287 0.059 0.000 0.931 119 K CB -0.535 31.976 32.500 0.018 0.000 0.714 119 K HN 0.160 nan 8.250 nan 0.000 0.440 120 G N 1.349 110.223 108.800 0.124 0.000 2.440 120 G HA2 -0.299 3.661 3.960 0.000 0.000 0.218 120 G HA3 -0.299 3.661 3.960 0.000 0.000 0.218 120 G C 1.623 176.726 174.900 0.337 0.000 1.154 120 G CA 0.920 46.150 45.100 0.216 0.000 0.767 120 G HN 0.377 nan 8.290 nan 0.000 0.552 121 R N 0.166 120.808 120.500 0.236 0.000 2.066 121 R HA 0.032 4.372 4.340 0.000 0.000 0.232 121 R C 2.726 179.194 176.300 0.281 0.000 1.131 121 R CA 1.144 57.394 56.100 0.250 0.000 0.955 121 R CB -0.259 30.143 30.300 0.170 0.000 0.851 121 R HN 0.250 nan 8.270 nan 0.000 0.432 122 R N -0.611 120.015 120.500 0.210 0.000 2.120 122 R HA -0.144 4.196 4.340 0.000 0.000 0.234 122 R C 2.133 178.529 176.300 0.161 0.000 1.123 122 R CA 1.505 57.704 56.100 0.165 0.000 0.975 122 R CB -0.389 29.981 30.300 0.117 0.000 0.866 122 R HN 0.254 nan 8.270 nan 0.000 0.446 123 F N 0.516 120.511 119.950 0.075 0.000 2.102 123 F HA -0.204 4.323 4.527 0.000 0.000 0.298 123 F C 1.716 177.483 175.800 -0.054 0.000 1.105 123 F CA 1.420 59.419 58.000 -0.003 0.000 1.239 123 F CB -0.399 38.593 39.000 -0.013 0.000 0.991 123 F HN -0.142 nan 8.300 nan 0.000 0.474 124 F N 0.506 120.421 119.950 -0.058 0.000 2.102 124 F HA -0.161 4.366 4.527 0.000 0.000 0.298 124 F C 2.599 178.179 175.800 -0.366 0.000 1.105 124 F CA 1.779 59.642 58.000 -0.228 0.000 1.239 124 F CB -1.063 37.968 39.000 0.051 0.000 0.991 124 F HN 0.080 nan 8.300 nan 0.000 0.474 125 A N -0.821 122.034 122.820 0.058 0.000 1.933 125 A HA -0.110 4.210 4.320 0.000 0.000 0.218 125 A C 1.059 178.577 177.584 -0.110 0.000 1.175 125 A CA 1.227 53.270 52.037 0.009 0.000 0.628 125 A CB -0.752 18.386 19.000 0.229 0.000 0.814 125 A HN 0.214 nan 8.150 nan 0.000 0.444 129 R N 1.405 121.863 120.500 -0.070 0.000 2.075 129 R HA 0.103 4.443 4.340 0.000 0.000 0.226 129 R C 1.615 177.881 176.300 -0.058 0.000 1.114 129 R CA 1.648 57.724 56.100 -0.039 0.000 0.972 129 R CB -0.361 29.939 30.300 0.000 0.000 0.869 129 R HN -0.004 nan 8.270 nan 0.000 0.437 130 V N 1.127 120.984 119.914 -0.096 0.000 2.326 130 V HA -0.089 4.031 4.120 0.000 0.000 0.237 130 V C 2.329 178.357 176.094 -0.109 0.000 1.044 130 V CA 1.723 63.969 62.300 -0.090 0.000 1.035 130 V CB -0.123 31.643 31.823 -0.095 0.000 0.675 130 V HN 0.294 nan 8.190 nan 0.000 0.470 131 S N 0.560 116.160 115.700 -0.168 0.000 2.343 131 S HA -0.055 4.415 4.470 0.000 0.000 0.219 131 S C 1.834 176.351 174.600 -0.138 0.000 1.033 131 S CA 1.623 59.723 58.200 -0.166 0.000 1.014 131 S CB -0.345 62.713 63.200 -0.238 0.000 0.915 131 S HN 0.392 nan 8.310 nan 0.000 0.435 132 L N 0.401 121.522 121.223 -0.170 0.000 2.477 132 L HA 0.218 4.558 4.340 0.000 0.000 0.220 132 L C 0.378 177.219 176.870 -0.048 0.000 1.106 132 L CA 0.169 54.940 54.840 -0.115 0.000 0.851 132 L CB -0.344 41.624 42.059 -0.151 0.000 0.994 132 L HN 0.221 nan 8.230 nan 0.000 0.462 133 K N 1.581 121.950 120.400 -0.053 0.000 3.156 133 K HA -0.208 4.112 4.320 0.000 0.000 0.266 133 K C -0.116 176.483 176.600 -0.001 0.000 0.966 133 K CA 0.838 57.125 56.287 0.001 0.000 0.719 133 K CB -1.051 31.480 32.500 0.052 0.000 1.333 133 K HN 0.529 nan 8.250 nan 0.000 0.468 134 D N -1.129 119.167 120.400 -0.173 0.000 2.599 134 D HA -0.032 4.608 4.640 0.000 0.000 0.249 134 D C 0.753 176.690 176.300 -0.605 0.000 1.313 134 D CA 0.049 53.808 54.000 -0.402 0.000 0.815 134 D CB 0.160 40.964 40.800 0.006 0.000 1.077 134 D HN 0.264 nan 8.370 nan 0.000 0.492 135 D N 1.239 121.348 120.400 -0.484 0.000 2.218 135 D HA -0.264 4.376 4.640 0.000 0.000 0.204 135 D C 1.466 177.716 176.300 -0.083 0.000 0.976 135 D CA 1.277 55.226 54.000 -0.085 0.000 0.853 135 D CB -0.709 40.133 40.800 0.070 0.000 0.939 135 D HN 0.474 nan 8.370 nan 0.000 0.481 136 H N 1.495 120.638 119.070 0.121 0.000 2.293 136 H HA -0.114 4.442 4.556 0.000 0.000 0.300 136 H C 2.206 177.584 175.328 0.083 0.000 1.082 136 H CA 1.825 57.918 56.048 0.075 0.000 1.308 136 H CB -0.966 28.826 29.762 0.051 0.000 1.375 136 H HN 0.303 nan 8.280 nan 0.000 0.495 137 Q N -0.348 119.630 119.800 0.295 0.000 2.311 137 Q HA -0.076 4.264 4.340 0.000 0.000 0.203 137 Q C 0.738 176.831 176.000 0.156 0.000 0.954 137 Q CA 0.338 56.280 55.803 0.231 0.000 0.885 137 Q CB -0.262 28.634 28.738 0.263 0.000 0.963 137 Q HN 0.507 nan 8.270 nan 0.000 0.471 141 K N 0.533 120.993 120.400 0.099 0.000 2.097 141 K HA -0.137 4.183 4.320 0.000 0.000 0.206 141 K C 1.924 178.595 176.600 0.118 0.000 1.049 141 K CA 1.618 57.965 56.287 0.101 0.000 0.933 141 K CB -0.089 32.451 32.500 0.067 0.000 0.717 141 K HN 0.463 nan 8.250 nan 0.000 0.442 142 Q N 0.461 120.270 119.800 0.015 0.000 2.084 142 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 142 Q C 2.309 178.500 176.000 0.318 0.000 0.978 142 Q CA 1.119 56.973 55.803 0.086 0.000 0.844 142 Q CB -0.585 28.072 28.738 -0.135 0.000 0.898 142 Q HN 0.147 nan 8.270 nan 0.000 0.426 143 V N 0.267 120.363 119.914 0.304 0.000 2.343 143 V HA -0.253 3.867 4.120 0.000 0.000 0.247 143 V C 1.952 178.094 176.094 0.079 0.000 1.051 143 V CA 1.585 64.067 62.300 0.302 0.000 1.036 143 V CB -0.707 31.259 31.823 0.238 0.000 0.654 143 V HN 0.250 nan 8.190 nan 0.000 0.451 144 Y N -0.604 119.709 120.300 0.022 0.000 2.293 144 Y HA -0.159 4.391 4.550 0.000 0.000 0.291 144 Y C 2.206 178.084 175.900 -0.036 0.000 1.137 144 Y CA 1.524 59.591 58.100 -0.054 0.000 1.202 144 Y CB -0.171 38.276 38.460 -0.022 0.000 0.990 144 Y HN 0.164 nan 8.280 nan 0.000 0.537 145 L N -0.020 121.310 121.223 0.179 0.000 2.046 145 L HA -0.263 4.077 4.340 0.000 0.000 0.208 145 L C 2.439 179.361 176.870 0.086 0.000 1.077 145 L CA 1.534 56.456 54.840 0.136 0.000 0.747 145 L CB -0.461 41.695 42.059 0.162 0.000 0.896 145 L HN 0.225 nan 8.230 nan 0.000 0.432 146 N N -0.164 118.586 118.700 0.084 0.000 2.149 146 N HA -0.188 4.552 4.740 0.000 0.000 0.188 146 N C 1.689 177.148 175.510 -0.085 0.000 1.019 146 N CA 1.897 54.934 53.050 -0.023 0.000 0.857 146 N CB -0.144 38.235 38.487 -0.180 0.000 0.997 146 N HN 0.271 nan 8.380 nan 0.000 0.426 147 V N 0.374 120.097 119.914 -0.318 0.000 2.427 147 V HA -0.090 4.030 4.120 0.000 0.000 0.248 147 V C 2.437 178.440 176.094 -0.152 0.000 1.051 147 V CA 1.778 63.751 62.300 -0.545 0.000 1.048 147 V CB -0.977 30.319 31.823 -0.878 0.000 0.666 147 V HN 0.417 nan 8.190 nan 0.000 0.456 148 G N -0.091 108.672 108.800 -0.060 0.000 2.404 148 G HA2 -0.301 3.659 3.960 0.000 0.000 0.215 148 G HA3 -0.301 3.659 3.960 0.000 0.000 0.215 148 G C 1.517 176.431 174.900 0.023 0.000 1.174 148 G CA 0.877 45.980 45.100 0.004 0.000 0.780 148 G HN 0.495 nan 8.290 nan 0.000 0.537 149 N N 0.081 118.806 118.700 0.042 0.000 2.036 149 N HA -0.197 4.543 4.740 0.000 0.000 0.195 149 N C 2.054 177.603 175.510 0.065 0.000 1.037 149 N CA 1.561 54.644 53.050 0.055 0.000 0.855 149 N CB -0.339 38.191 38.487 0.073 0.000 1.033 149 N HN 0.242 nan 8.380 nan 0.000 0.423 150 F N 1.813 121.725 119.950 -0.063 0.000 2.095 150 F HA -0.094 4.433 4.527 0.000 0.000 0.298 150 F C 2.385 178.152 175.800 -0.054 0.000 1.104 150 F CA 1.092 59.062 58.000 -0.050 0.000 1.232 150 F CB -0.455 38.565 39.000 0.033 0.000 0.987 150 F HN 0.036 nan 8.300 nan 0.000 0.475 151 L N -0.721 120.516 121.223 0.023 0.000 1.989 151 L HA -0.243 4.097 4.340 0.000 0.000 0.211 151 L C 2.456 179.251 176.870 -0.125 0.000 1.071 151 L CA 1.199 56.000 54.840 -0.066 0.000 0.749 151 L CB -0.944 41.105 42.059 -0.016 0.000 0.890 151 L HN 0.234 nan 8.230 nan 0.000 0.431 152 L N 0.251 121.427 121.223 -0.079 0.000 2.042 152 L HA -0.111 4.229 4.340 0.000 0.000 0.210 152 L C 2.368 179.165 176.870 -0.121 0.000 1.076 152 L CA 2.119 56.913 54.840 -0.076 0.000 0.749 152 L CB -1.053 40.983 42.059 -0.037 0.000 0.893 152 L HN 0.174 nan 8.230 nan 0.000 0.432 153 G N -1.025 107.678 108.800 -0.161 0.000 2.418 153 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 153 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 153 G C 1.589 176.319 174.900 -0.283 0.000 1.158 153 G CA 1.421 46.401 45.100 -0.200 0.000 0.771 153 G HN 0.475 nan 8.290 nan 0.000 0.545 154 V N -0.942 118.708 119.914 -0.439 0.000 2.453 154 V HA 0.171 4.291 4.120 0.000 0.000 0.247 154 V C 2.948 178.901 176.094 -0.234 0.000 1.048 154 V CA 1.698 63.753 62.300 -0.410 0.000 1.049 154 V CB -1.002 30.481 31.823 -0.566 0.000 0.672 154 V HN 0.398 nan 8.190 nan 0.000 0.457 155 A N 1.502 124.210 122.820 -0.186 0.000 1.892 155 A HA 0.149 4.469 4.320 0.000 0.000 0.218 155 A C 1.858 179.393 177.584 -0.081 0.000 1.188 155 A CA 1.750 53.722 52.037 -0.108 0.000 0.631 155 A CB -1.155 17.798 19.000 -0.078 0.000 0.822 155 A HN 1.170 nan 8.150 nan 0.000 0.447 159 L N 1.093 122.252 121.223 -0.108 0.000 2.439 159 L HA 0.563 4.903 4.340 0.000 0.000 0.259 159 L C -0.439 176.345 176.870 -0.143 0.000 1.129 159 L CA -0.830 53.875 54.840 -0.224 0.000 0.803 159 L CB 0.799 42.707 42.059 -0.252 0.000 1.161 159 L HN -0.077 nan 8.230 nan 0.000 0.462 160 D N 0.380 120.707 120.400 -0.121 0.000 2.198 160 D HA 0.740 5.380 4.640 0.000 0.000 0.247 160 D C -0.635 175.724 176.300 0.097 0.000 1.010 160 D CA -0.069 53.905 54.000 -0.043 0.000 0.880 160 D CB 2.260 43.057 40.800 -0.005 0.000 1.209 160 D HN 0.628 nan 8.370 nan 0.000 0.451 161 A N 0.582 123.414 122.820 0.020 0.000 2.599 161 A HA 0.690 5.010 4.320 0.000 0.000 0.290 161 A C -1.707 175.934 177.584 0.095 0.000 1.101 161 A CA -0.679 51.462 52.037 0.173 0.000 0.674 161 A CB 1.894 20.936 19.000 0.070 0.000 1.277 161 A HN 0.353 nan 8.150 nan 0.000 0.419 162 V N 1.422 121.445 119.914 0.182 0.000 2.817 162 V HA 0.710 4.830 4.120 0.000 0.000 0.303 162 V C -2.939 173.217 176.094 0.104 0.000 1.151 162 V CA -1.743 60.621 62.300 0.107 0.000 0.929 162 V CB 2.768 34.675 31.823 0.141 0.000 1.030 162 V HN 0.794 nan 8.190 nan 0.000 0.427 163 P HA 0.461 nan 4.420 nan 0.000 0.287 163 P C -0.907 176.438 177.300 0.076 0.000 1.281 163 P CA -0.117 63.007 63.100 0.039 0.000 0.781 163 P CB 1.091 32.795 31.700 0.007 0.000 0.903 164 I N 3.299 123.913 120.570 0.074 0.000 2.389 164 I HA 0.232 4.402 4.170 0.000 0.000 0.288 164 I C 1.121 177.363 176.117 0.209 0.000 0.999 164 I CA -0.386 60.991 61.300 0.130 0.000 1.129 164 I CB 2.036 40.093 38.000 0.094 0.000 1.288 164 I HN 0.304 nan 8.210 nan 0.000 0.444 165 E N 3.788 124.117 120.200 0.215 0.000 2.415 165 E HA 0.093 4.443 4.350 0.000 0.000 0.197 165 E C 1.153 177.765 176.600 0.020 0.000 1.007 165 E CA -0.161 56.361 56.400 0.205 0.000 0.890 165 E CB 0.630 30.415 29.700 0.141 0.000 0.891 165 E HN 0.768 nan 8.360 nan 0.000 0.496 166 G N 2.129 110.953 108.800 0.040 0.000 2.621 166 G HA2 0.379 4.339 3.960 0.000 0.000 0.306 166 G HA3 0.379 4.339 3.960 0.000 0.000 0.306 166 G C -0.572 173.910 174.900 -0.697 0.000 0.893 166 G CA -0.106 44.788 45.100 -0.343 0.000 1.486 166 G HN 0.127 nan 8.290 nan 0.000 0.477 167 F N -0.308 118.876 119.950 -1.277 0.000 2.708 167 F HA 0.420 4.947 4.527 0.000 0.000 0.309 167 F C -1.317 174.198 175.800 -0.474 0.000 1.120 167 F CA -1.774 55.756 58.000 -0.782 0.000 0.978 167 F CB 1.282 40.100 39.000 -0.303 0.000 1.283 167 F HN 0.153 nan 8.300 nan 0.000 0.439 168 D N 2.248 122.664 120.400 0.026 0.000 2.344 168 D HA 0.389 5.030 4.640 0.000 0.000 0.253 168 D C 0.914 177.265 176.300 0.085 0.000 1.255 168 D CA 0.682 54.727 54.000 0.074 0.000 0.894 168 D CB 1.857 42.778 40.800 0.201 0.000 1.067 168 D HN 0.830 nan 8.370 nan 0.000 0.492 169 A N 4.471 127.224 122.820 -0.112 0.000 1.929 169 A HA -0.124 4.196 4.320 0.000 0.000 0.216 169 A C 1.880 179.534 177.584 0.116 0.000 1.176 169 A CA 0.936 53.010 52.037 0.062 0.000 0.628 169 A CB -0.210 18.738 19.000 -0.085 0.000 0.816 169 A HN 0.678 nan 8.150 nan 0.000 0.444 170 E N -0.251 119.986 120.200 0.062 0.000 2.085 170 E HA -0.154 4.196 4.350 0.000 0.000 0.194 170 E C 1.951 178.604 176.600 0.089 0.000 0.994 170 E CA 1.447 57.886 56.400 0.066 0.000 0.801 170 E CB -0.269 29.457 29.700 0.043 0.000 0.743 170 E HN 0.418 nan 8.360 nan 0.000 0.453 171 V N 1.136 121.115 119.914 0.108 0.000 2.307 171 V HA -0.218 3.902 4.120 0.000 0.000 0.245 171 V C 2.237 178.417 176.094 0.143 0.000 1.045 171 V CA 1.230 63.596 62.300 0.111 0.000 1.024 171 V CB -0.359 31.534 31.823 0.115 0.000 0.651 171 V HN 0.218 nan 8.190 nan 0.000 0.449 172 L N 0.501 121.845 121.223 0.201 0.000 2.017 172 L HA -0.170 4.170 4.340 0.000 0.000 0.208 172 L C 2.074 179.096 176.870 0.254 0.000 1.073 172 L CA 2.053 57.038 54.840 0.242 0.000 0.745 172 L CB -1.043 41.160 42.059 0.241 0.000 0.894 172 L HN 0.312 nan 8.230 nan 0.000 0.432 173 D N -0.114 120.402 120.400 0.192 0.000 2.092 173 D HA -0.197 4.443 4.640 0.000 0.000 0.193 173 D C 2.214 178.602 176.300 0.148 0.000 0.994 173 D CA 1.784 55.879 54.000 0.159 0.000 0.828 173 D CB -0.402 40.466 40.800 0.114 0.000 0.963 173 D HN 0.459 nan 8.370 nan 0.000 0.450 174 A N 0.708 123.592 122.820 0.106 0.000 1.908 174 A HA -0.232 4.088 4.320 0.000 0.000 0.218 174 A C 2.100 179.711 177.584 0.044 0.000 1.181 174 A CA 2.055 54.130 52.037 0.064 0.000 0.627 174 A CB -0.643 18.384 19.000 0.044 0.000 0.818 174 A HN 0.191 nan 8.150 nan 0.000 0.445 175 E N -1.142 119.094 120.200 0.060 0.000 2.265 175 E HA -0.125 4.225 4.350 0.000 0.000 0.196 175 E C 0.803 177.238 176.600 -0.275 0.000 0.996 175 E CA 1.238 57.593 56.400 -0.074 0.000 0.832 175 E CB -0.332 29.353 29.700 -0.025 0.000 0.756 175 E HN 0.637 nan 8.360 nan 0.000 0.491 176 F N -1.601 118.347 119.950 -0.003 0.000 2.706 176 F HA 0.352 4.879 4.527 -0.000 0.000 0.313 176 F C 1.340 177.132 175.800 -0.014 0.000 1.096 176 F CA 0.195 58.187 58.000 -0.013 0.000 1.219 176 F CB 1.244 40.231 39.000 -0.022 0.000 1.051 176 F HN 0.104 nan 8.300 nan 0.000 0.568 177 G N 1.182 110.049 108.800 0.111 0.000 2.198 177 G HA2 -0.302 3.658 3.960 0.000 0.000 0.260 177 G HA3 -0.302 3.658 3.960 0.000 0.000 0.260 177 G C 1.061 176.006 174.900 0.075 0.000 1.025 177 G CA 0.572 45.712 45.100 0.065 0.000 0.769 177 G HN 0.424 nan 8.290 nan 0.000 0.507 178 L N -0.686 120.599 121.223 0.104 0.000 2.093 178 L HA -0.038 4.302 4.340 0.000 0.000 0.208 178 L C 2.821 179.727 176.870 0.061 0.000 1.085 178 L CA 2.049 56.949 54.840 0.099 0.000 0.755 178 L CB -0.424 41.702 42.059 0.111 0.000 0.904 178 L HN 0.421 nan 8.230 nan 0.000 0.435 179 K N 0.713 121.137 120.400 0.039 0.000 2.026 179 K HA -0.265 4.055 4.320 0.000 0.000 0.208 179 K C 2.060 178.645 176.600 -0.024 0.000 1.048 179 K CA 1.815 58.104 56.287 0.003 0.000 0.929 179 K CB -0.040 32.465 32.500 0.009 0.000 0.713 179 K HN 0.233 nan 8.250 nan 0.000 0.439 180 E N 0.698 120.893 120.200 -0.008 0.000 2.070 180 E HA -0.228 4.122 4.350 0.000 0.000 0.197 180 E C 1.589 178.167 176.600 -0.036 0.000 1.004 180 E CA 1.718 58.107 56.400 -0.017 0.000 0.805 180 E CB 0.116 29.814 29.700 -0.002 0.000 0.744 180 E HN 0.262 nan 8.360 nan 0.000 0.451 181 K N -1.291 119.100 120.400 -0.016 0.000 2.442 181 K HA -0.018 4.302 4.320 0.000 0.000 0.198 181 K C 1.044 177.525 176.600 -0.198 0.000 1.042 181 K CA 0.595 56.871 56.287 -0.017 0.000 0.958 181 K CB 0.237 32.785 32.500 0.080 0.000 0.766 181 K HN 0.369 nan 8.250 nan 0.000 0.474 182 G N 0.194 108.827 108.800 -0.279 0.000 2.135 182 G HA2 -0.217 3.743 3.960 0.000 0.000 0.183 182 G HA3 -0.217 3.743 3.960 0.000 0.000 0.183 182 G C -0.590 173.824 174.900 -0.809 0.000 1.004 182 G CA -0.473 44.303 45.100 -0.539 0.000 0.677 182 G HN 0.182 nan 8.290 nan 0.000 0.512 183 Y N -0.838 119.387 120.300 -0.126 0.000 2.602 183 Y HA 0.827 5.377 4.550 0.000 0.000 0.342 183 Y C 0.387 176.252 175.900 -0.059 0.000 1.029 183 Y CA -0.558 57.470 58.100 -0.119 0.000 1.080 183 Y CB 2.312 40.678 38.460 -0.156 0.000 1.284 183 Y HN 0.163 nan 8.280 nan 0.000 0.485 184 T N 1.110 115.748 114.554 0.140 0.000 2.971 184 T HA 0.441 4.791 4.350 0.000 0.000 0.304 184 T C -0.960 173.815 174.700 0.124 0.000 1.038 184 T CA -0.826 61.338 62.100 0.107 0.000 1.007 184 T CB 0.371 69.282 68.868 0.073 0.000 1.055 184 T HN 0.765 nan 8.240 nan 0.000 0.451 185 S N 4.742 120.526 115.700 0.141 0.000 2.564 185 S HA 0.458 4.928 4.470 0.000 0.000 0.278 185 S C 0.848 175.623 174.600 0.293 0.000 1.333 185 S CA -0.624 57.684 58.200 0.179 0.000 1.048 185 S CB 0.665 63.981 63.200 0.193 0.000 0.900 185 S HN 0.713 nan 8.310 nan 0.000 0.505 186 L N 1.549 122.952 121.223 0.301 0.000 2.713 186 L HA 0.376 4.716 4.340 0.000 0.000 0.223 186 L C -0.697 176.380 176.870 0.345 0.000 1.040 186 L CA 0.001 55.018 54.840 0.294 0.000 0.894 186 L CB 0.612 42.780 42.059 0.183 0.000 1.361 186 L HN 0.533 nan 8.230 nan 0.000 0.490 187 V N 0.316 120.336 119.914 0.177 0.000 2.932 187 V HA 0.437 4.557 4.120 0.000 0.000 0.307 187 V C -0.775 175.285 176.094 -0.057 0.000 1.147 187 V CA -0.709 61.622 62.300 0.052 0.000 0.951 187 V CB 2.812 34.446 31.823 -0.315 0.000 1.031 187 V HN -0.221 nan 8.190 nan 0.000 0.426 188 V N 3.772 123.581 119.914 -0.175 0.000 2.495 188 V HA 0.627 4.747 4.120 0.000 0.000 0.298 188 V C -0.574 175.483 176.094 -0.062 0.000 1.031 188 V CA -0.608 61.557 62.300 -0.226 0.000 0.871 188 V CB 2.035 33.579 31.823 -0.465 0.000 0.988 188 V HN 0.612 nan 8.190 nan 0.000 0.432 189 V N 6.705 126.621 119.914 0.003 0.000 2.398 189 V HA 0.368 4.488 4.120 0.000 0.000 0.282 189 V C -2.591 173.518 176.094 0.026 0.000 1.014 189 V CA -1.702 60.644 62.300 0.077 0.000 0.838 189 V CB 1.836 33.801 31.823 0.237 0.000 1.018 189 V HN 0.730 nan 8.190 nan 0.000 0.432 190 P HA 0.403 nan 4.420 nan 0.000 0.279 190 P C -0.849 176.327 177.300 -0.206 0.000 1.239 190 P CA -0.144 62.826 63.100 -0.216 0.000 0.789 190 P CB 1.335 32.811 31.700 -0.373 0.000 0.933 191 V N 2.188 121.954 119.914 -0.246 0.000 2.709 191 V HA 0.913 5.033 4.120 0.000 0.000 0.308 191 V C 0.578 176.581 176.094 -0.150 0.000 1.062 191 V CA -0.004 62.242 62.300 -0.090 0.000 0.901 191 V CB 1.572 33.405 31.823 0.017 0.000 1.003 191 V HN 0.919 nan 8.190 nan 0.000 0.425 192 G N 2.578 111.394 108.800 0.027 0.000 2.498 192 G HA2 0.305 4.265 3.960 0.000 0.000 0.181 192 G HA3 0.305 4.265 3.960 0.000 0.000 0.181 192 G C -1.454 173.418 174.900 -0.046 0.000 1.169 192 G CA -0.606 44.518 45.100 0.041 0.000 0.992 192 G HN 0.636 nan 8.290 nan 0.000 0.490 193 H N 0.569 119.830 119.070 0.318 0.000 2.572 193 H HA 0.456 5.012 4.556 0.000 0.000 0.359 193 H C -0.238 175.147 175.328 0.095 0.000 1.134 193 H CA -0.187 55.949 56.048 0.146 0.000 1.187 193 H CB 1.643 31.413 29.762 0.013 0.000 1.597 193 H HN 0.843 nan 8.280 nan 0.000 0.524 194 H N 0.039 119.172 119.070 0.104 0.000 2.771 194 H HA 0.260 4.816 4.556 0.000 0.000 0.364 194 H C 0.318 175.692 175.328 0.076 0.000 1.133 194 H CA -0.497 55.534 56.048 -0.028 0.000 1.423 194 H CB 0.652 30.435 29.762 0.036 0.000 1.425 194 H HN 0.519 nan 8.280 nan 0.000 0.606 195 S N 1.181 116.973 115.700 0.154 0.000 2.693 195 S HA 0.171 4.641 4.470 0.000 0.000 0.276 195 S C 1.067 175.804 174.600 0.229 0.000 1.192 195 S CA -0.379 57.899 58.200 0.130 0.000 0.994 195 S CB 1.212 64.488 63.200 0.128 0.000 1.012 195 S HN 0.543 nan 8.310 nan 0.000 0.550 196 V N 1.131 121.145 119.914 0.167 0.000 2.720 196 V HA -0.101 4.019 4.120 0.000 0.000 0.256 196 V C 2.190 178.463 176.094 0.299 0.000 1.082 196 V CA 1.919 64.337 62.300 0.196 0.000 1.101 196 V CB -1.443 30.458 31.823 0.130 0.000 0.693 196 V HN 0.895 nan 8.190 nan 0.000 0.479 197 E N -0.143 120.210 120.200 0.255 0.000 2.482 197 E HA -0.081 4.269 4.350 0.000 0.000 0.196 197 E C 0.707 177.464 176.600 0.262 0.000 1.047 197 E CA 0.175 56.716 56.400 0.236 0.000 0.869 197 E CB 0.004 29.755 29.700 0.084 0.000 0.836 197 E HN 0.448 nan 8.360 nan 0.000 0.520 198 D N -0.224 120.356 120.400 0.300 0.000 2.402 198 D HA -0.022 4.618 4.640 0.000 0.000 0.235 198 D C -0.146 176.349 176.300 0.324 0.000 1.226 198 D CA -0.131 54.015 54.000 0.243 0.000 0.918 198 D CB 0.133 41.040 40.800 0.178 0.000 1.043 198 D HN -0.071 nan 8.370 nan 0.000 0.506 199 F N 2.122 122.045 119.950 -0.045 0.000 2.710 199 F HA 0.051 4.578 4.527 -0.000 0.000 0.298 199 F C 1.867 177.580 175.800 -0.145 0.000 1.137 199 F CA -0.063 57.887 58.000 -0.083 0.000 1.444 199 F CB -0.478 38.494 39.000 -0.047 0.000 1.111 199 F HN 0.318 nan 8.300 nan 0.000 0.580 200 N N 0.576 119.302 118.700 0.043 0.000 2.309 200 N HA -0.106 4.634 4.740 0.000 0.000 0.182 200 N C 2.062 177.257 175.510 -0.524 0.000 1.018 200 N CA 1.074 54.067 53.050 -0.095 0.000 0.876 200 N CB -0.404 38.134 38.487 0.085 0.000 0.972 200 N HN 0.180 nan 8.380 nan 0.000 0.434 201 A N -0.279 122.092 122.820 -0.748 0.000 2.131 201 A HA 0.031 4.351 4.320 0.000 0.000 0.220 201 A C 1.846 179.027 177.584 -0.672 0.000 1.158 201 A CA 1.604 52.906 52.037 -1.226 0.000 0.665 201 A CB -0.562 17.817 19.000 -1.035 0.000 0.795 201 A HN 0.327 nan 8.150 nan 0.000 0.460 202 G N -1.303 107.247 108.800 -0.416 0.000 3.651 202 G HA2 0.473 4.433 3.960 0.000 0.000 0.279 202 G HA3 0.473 4.433 3.960 0.000 0.000 0.279 202 G C 0.090 174.868 174.900 -0.203 0.000 1.024 202 G CA -0.319 44.611 45.100 -0.283 0.000 0.813 202 G HN 0.298 nan 8.290 nan 0.000 0.518 203 L N 1.318 122.420 121.223 -0.201 0.000 2.343 203 L HA 0.428 4.768 4.340 0.000 0.000 0.275 203 L C -1.899 174.908 176.870 -0.105 0.000 1.056 203 L CA -1.998 52.771 54.840 -0.118 0.000 0.804 203 L CB 1.549 43.561 42.059 -0.079 0.000 1.203 203 L HN -0.070 nan 8.230 nan 0.000 0.440 204 P HA 0.132 nan 4.420 nan 0.000 0.271 204 P C -0.964 176.318 177.300 -0.030 0.000 1.216 204 P CA -0.348 62.724 63.100 -0.046 0.000 0.776 204 P CB 0.380 32.062 31.700 -0.031 0.000 0.881 205 K N 0.968 121.358 120.400 -0.018 0.000 2.355 205 K HA 0.356 4.676 4.320 0.000 0.000 0.270 205 K C 0.247 176.850 176.600 0.006 0.000 1.003 205 K CA 0.024 56.314 56.287 0.005 0.000 0.957 205 K CB 0.518 33.027 32.500 0.015 0.000 0.939 205 K HN 0.403 nan 8.250 nan 0.000 0.482 206 S N 2.229 117.937 115.700 0.014 0.000 2.557 206 S HA 0.531 5.001 4.470 0.000 0.000 0.291 206 S C -1.222 173.388 174.600 0.016 0.000 1.116 206 S CA -0.943 57.264 58.200 0.012 0.000 0.992 206 S CB 0.825 64.031 63.200 0.010 0.000 1.028 206 S HN 0.480 nan 8.310 nan 0.000 0.484 207 R N 2.696 123.204 120.500 0.013 0.000 2.740 207 R HA 0.457 4.797 4.340 0.000 0.000 0.273 207 R C -0.941 175.366 176.300 0.012 0.000 0.998 207 R CA -0.809 55.300 56.100 0.015 0.000 0.900 207 R CB 0.915 31.225 30.300 0.016 0.000 1.223 207 R HN 0.685 nan 8.270 nan 0.000 0.466 208 L N 3.294 124.524 121.223 0.013 0.000 2.483 208 L HA 0.194 4.534 4.340 0.000 0.000 0.275 208 L C -1.447 175.430 176.870 0.011 0.000 1.220 208 L CA -1.264 53.583 54.840 0.011 0.000 0.833 208 L CB -0.003 42.063 42.059 0.012 0.000 1.102 208 L HN 0.277 nan 8.230 nan 0.000 0.490 209 P HA 0.105 nan 4.420 nan 0.000 0.275 209 P C 0.800 178.106 177.300 0.010 0.000 1.228 209 P CA -0.440 62.665 63.100 0.009 0.000 0.786 209 P CB 0.900 32.604 31.700 0.007 0.000 0.927 210 L N 0.763 121.992 121.223 0.010 0.000 2.129 210 L HA -0.246 4.094 4.340 0.000 0.000 0.212 210 L C 2.463 179.339 176.870 0.010 0.000 1.087 210 L CA 1.881 56.727 54.840 0.011 0.000 0.757 210 L CB -0.836 41.230 42.059 0.010 0.000 0.896 210 L HN 0.476 nan 8.230 nan 0.000 0.434 211 E N 0.145 120.350 120.200 0.009 0.000 2.209 211 E HA -0.193 4.157 4.350 0.000 0.000 0.196 211 E C 1.803 178.408 176.600 0.009 0.000 0.993 211 E CA 2.009 58.414 56.400 0.008 0.000 0.819 211 E CB -0.041 29.663 29.700 0.007 0.000 0.745 211 E HN 0.380 nan 8.360 nan 0.000 0.477 212 T N -1.377 113.182 114.554 0.009 0.000 2.983 212 T HA -0.038 4.312 4.350 0.000 0.000 0.250 212 T C 1.712 176.419 174.700 0.011 0.000 1.037 212 T CA 1.382 63.487 62.100 0.010 0.000 1.142 212 T CB -0.189 68.684 68.868 0.009 0.000 0.876 212 T HN 0.424 nan 8.240 nan 0.000 0.455 213 T N -0.592 113.969 114.554 0.012 0.000 3.060 213 T HA 0.415 4.765 4.350 0.000 0.000 0.249 213 T C 0.170 174.878 174.700 0.015 0.000 1.079 213 T CA -0.252 61.857 62.100 0.014 0.000 1.013 213 T CB -0.024 68.853 68.868 0.015 0.000 0.975 213 T HN 0.134 nan 8.240 nan 0.000 0.518 214 L N 1.736 122.967 121.223 0.014 0.000 2.356 214 L HA 0.626 4.966 4.340 0.000 0.000 0.277 214 L C -1.210 175.668 176.870 0.014 0.000 0.996 214 L CA -0.236 54.613 54.840 0.015 0.000 0.822 214 L CB 2.293 44.361 42.059 0.014 0.000 1.256 214 L HN -0.044 nan 8.230 nan 0.000 0.413 215 T N 3.624 118.187 114.554 0.015 0.000 2.770 215 T HA 0.400 4.750 4.350 0.000 0.000 0.283 215 T C -0.662 174.047 174.700 0.015 0.000 0.988 215 T CA -0.447 61.661 62.100 0.014 0.000 0.957 215 T CB 0.936 69.813 68.868 0.015 0.000 0.930 215 T HN 0.540 nan 8.240 nan 0.000 0.443 216 E N 2.014 122.222 120.200 0.013 0.000 2.174 216 E HA 0.609 4.959 4.350 0.000 0.000 0.282 216 E C -0.705 175.902 176.600 0.013 0.000 0.992 216 E CA -0.516 55.892 56.400 0.013 0.000 0.803 216 E CB 1.962 31.669 29.700 0.012 0.000 1.090 216 E HN 0.245 nan 8.360 nan 0.000 0.396 217 V N 0.000 119.922 119.914 0.014 0.000 2.409 217 V HA 0.000 4.120 4.120 0.000 0.000 0.244 217 V CA 0.000 62.308 62.300 0.013 0.000 1.235 217 V CB 0.000 31.832 31.823 0.014 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556