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 1otw_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMLITDTLSP QAFEEALRAK GDFYHIHHPY HIAMHNGDAT RKQIQGWVAN DATA SEQUENCE RFYYQTTIPL KDAAIMANCP DAQTRRKWVQ RILDHDGSHG EDGGIEAWLR DATA SEQUENCE LGEAVGLSRD DLLSERHVLP GVRFAVDAYL NFARRACWQE AACSSLTELF DATA SEQUENCE APQIHQSRLD SWPQHYPWIK EEGYFYFRSR LSQANRDVEH GLALAKAYCD DATA SEQUENCE SAEKQNRMLE ILQFKLDILW SMLDAMTMAY ALQRPPYHTV TDKAAWHTTR DATA SEQUENCE LVLEH 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.358 175.328 0.049 0.000 0.993 0 H CA 0.000 56.083 56.048 0.059 0.000 1.023 0 H CB 0.000 29.788 29.762 0.044 0.000 1.292 1 M N 0.677 120.398 119.600 0.202 0.000 2.761 1 M HA 0.803 5.280 4.480 -0.005 0.000 0.305 1 M C -1.644 174.752 176.300 0.160 0.000 1.235 1 M CA -1.155 54.212 55.300 0.112 0.000 0.850 1 M CB 3.235 35.914 32.600 0.132 0.000 1.744 1 M HN 0.558 nan 8.290 nan 0.000 0.480 2 L N 1.230 122.505 121.223 0.087 0.000 2.466 2 L HA 0.671 5.008 4.340 -0.005 0.000 0.258 2 L C -1.805 175.109 176.870 0.073 0.000 0.973 2 L CA -0.489 54.409 54.840 0.096 0.000 0.826 2 L CB 2.562 44.654 42.059 0.055 0.000 1.372 2 L HN 0.809 nan 8.230 nan 0.000 0.409 3 I N 2.918 123.534 120.570 0.077 0.000 2.336 3 I HA 0.318 4.485 4.170 -0.005 0.000 0.292 3 I C 0.366 176.501 176.117 0.030 0.000 0.991 3 I CA -0.216 61.119 61.300 0.058 0.000 1.227 3 I CB 1.733 39.775 38.000 0.069 0.000 1.366 3 I HN 0.736 nan 8.210 nan 0.000 0.466 4 T N 0.700 115.265 114.554 0.019 0.000 3.000 4 T HA 0.134 4.480 4.350 -0.005 0.000 0.248 4 T C 0.238 174.935 174.700 -0.005 0.000 1.034 4 T CA 0.099 62.202 62.100 0.005 0.000 1.060 4 T CB 0.243 69.113 68.868 0.004 0.000 0.983 4 T HN 0.379 nan 8.240 nan 0.000 0.482 5 D N 2.254 122.652 120.400 -0.003 0.000 2.469 5 D HA 0.283 4.920 4.640 -0.005 0.000 0.251 5 D C -0.660 175.630 176.300 -0.018 0.000 1.173 5 D CA -0.194 53.800 54.000 -0.011 0.000 0.882 5 D CB 1.383 42.181 40.800 -0.003 0.000 1.129 5 D HN -0.053 nan 8.370 nan 0.000 0.549 6 T N 3.499 118.028 114.554 -0.042 0.000 2.386 6 T HA -0.099 4.248 4.350 -0.005 0.000 0.219 6 T C 0.984 175.658 174.700 -0.042 0.000 1.082 6 T CA 0.474 62.532 62.100 -0.069 0.000 1.319 6 T CB -0.306 68.509 68.868 -0.088 0.000 1.052 6 T HN 0.204 nan 8.240 nan 0.000 0.474 7 L N 3.628 124.832 121.223 -0.031 0.000 2.461 7 L HA 0.187 4.524 4.340 -0.005 0.000 0.272 7 L C 1.431 178.316 176.870 0.025 0.000 1.197 7 L CA -0.692 54.166 54.840 0.030 0.000 0.836 7 L CB 0.298 42.428 42.059 0.118 0.000 1.105 7 L HN 0.734 nan 8.230 nan 0.000 0.477 8 S N 2.038 117.767 115.700 0.049 0.000 2.572 8 S HA 0.081 4.548 4.470 -0.005 0.000 0.267 8 S C -1.750 172.912 174.600 0.103 0.000 1.361 8 S CA -1.003 57.229 58.200 0.052 0.000 1.009 8 S CB 0.406 63.636 63.200 0.050 0.000 0.888 8 S HN 0.448 nan 8.310 nan 0.000 0.553 9 P HA -0.249 nan 4.420 nan 0.000 0.217 9 P C 1.950 179.352 177.300 0.169 0.000 1.162 9 P CA 1.858 65.049 63.100 0.151 0.000 0.901 9 P CB -0.164 31.598 31.700 0.103 0.000 0.793 10 Q N -0.478 119.388 119.800 0.110 0.000 2.083 10 Q HA -0.068 4.268 4.340 -0.005 0.000 0.198 10 Q C 2.110 178.163 176.000 0.089 0.000 0.969 10 Q CA 2.091 57.944 55.803 0.085 0.000 0.838 10 Q CB -1.563 27.211 28.738 0.059 0.000 0.900 10 Q HN 0.154 nan 8.270 nan 0.000 0.436 11 A N 0.755 123.637 122.820 0.103 0.000 1.972 11 A HA -0.128 4.189 4.320 -0.005 0.000 0.219 11 A C 1.891 179.569 177.584 0.155 0.000 1.169 11 A CA 1.314 53.414 52.037 0.106 0.000 0.635 11 A CB -0.858 18.202 19.000 0.100 0.000 0.810 11 A HN 0.386 nan 8.150 nan 0.000 0.446 12 F N 0.958 120.928 119.950 0.032 0.000 2.146 12 F HA -0.090 4.434 4.527 -0.005 0.000 0.298 12 F C 2.121 177.950 175.800 0.049 0.000 1.096 12 F CA 1.680 59.703 58.000 0.039 0.000 1.275 12 F CB -0.482 38.538 39.000 0.034 0.000 1.008 12 F HN 0.486 nan 8.300 nan 0.000 0.480 13 E N -0.047 120.123 120.200 -0.049 0.000 2.118 13 E HA -0.235 4.112 4.350 -0.005 0.000 0.195 13 E C 1.833 178.362 176.600 -0.119 0.000 0.992 13 E CA 1.712 58.028 56.400 -0.141 0.000 0.804 13 E CB -0.144 29.541 29.700 -0.025 0.000 0.741 13 E HN 0.405 nan 8.360 nan 0.000 0.458 14 E N 0.097 120.274 120.200 -0.039 0.000 2.158 14 E HA -0.082 4.265 4.350 -0.005 0.000 0.191 14 E C 1.920 178.509 176.600 -0.017 0.000 0.982 14 E CA 0.894 57.288 56.400 -0.011 0.000 0.823 14 E CB -0.171 29.539 29.700 0.017 0.000 0.766 14 E HN 0.407 nan 8.360 nan 0.000 0.468 15 A N 1.128 123.930 122.820 -0.030 0.000 2.015 15 A HA -0.059 4.257 4.320 -0.005 0.000 0.219 15 A C 2.297 179.847 177.584 -0.055 0.000 1.163 15 A CA 0.656 52.692 52.037 -0.003 0.000 0.646 15 A CB -0.525 18.524 19.000 0.081 0.000 0.806 15 A HN 0.154 nan 8.150 nan 0.000 0.448 16 L N -1.109 119.997 121.223 -0.195 0.000 2.093 16 L HA -0.137 4.200 4.340 -0.005 0.000 0.208 16 L C 2.750 179.664 176.870 0.074 0.000 1.085 16 L CA 1.175 55.932 54.840 -0.139 0.000 0.755 16 L CB -0.407 41.477 42.059 -0.291 0.000 0.904 16 L HN 0.336 nan 8.230 nan 0.000 0.435 17 R N 0.008 120.547 120.500 0.066 0.000 2.148 17 R HA -0.031 4.306 4.340 -0.005 0.000 0.223 17 R C 2.379 178.755 176.300 0.127 0.000 1.088 17 R CA 1.003 57.227 56.100 0.206 0.000 0.985 17 R CB -0.389 29.979 30.300 0.114 0.000 0.880 17 R HN 0.297 nan 8.270 nan 0.000 0.451 18 A N 1.480 124.323 122.820 0.038 0.000 2.070 18 A HA -0.125 4.192 4.320 -0.005 0.000 0.220 18 A C 1.664 179.200 177.584 -0.079 0.000 1.159 18 A CA 1.115 53.132 52.037 -0.033 0.000 0.656 18 A CB -0.137 18.859 19.000 -0.007 0.000 0.800 18 A HN 0.018 nan 8.150 nan 0.000 0.453 19 K N -0.148 120.266 120.400 0.024 0.000 2.442 19 K HA -0.095 4.222 4.320 -0.005 0.000 0.198 19 K C 1.856 178.322 176.600 -0.224 0.000 1.044 19 K CA 0.901 57.230 56.287 0.070 0.000 0.948 19 K CB -0.827 31.797 32.500 0.208 0.000 0.762 19 K HN 0.500 nan 8.250 nan 0.000 0.472 20 G N 1.473 109.859 108.800 -0.690 0.000 2.498 20 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.219 20 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.219 20 G C 0.939 175.518 174.900 -0.535 0.000 1.119 20 G CA 0.457 44.706 45.100 -1.418 0.000 0.766 20 G HN 0.245 nan 8.290 nan 0.000 0.552 21 D N 0.249 120.390 120.400 -0.432 0.000 2.263 21 D HA -0.063 4.574 4.640 -0.005 0.000 0.208 21 D C 1.329 177.390 176.300 -0.399 0.000 0.971 21 D CA 0.644 54.360 54.000 -0.473 0.000 0.867 21 D CB -0.233 40.092 40.800 -0.791 0.000 0.929 21 D HN 0.521 nan 8.370 nan 0.000 0.492 22 F N -0.922 119.038 119.950 0.017 0.000 2.639 22 F HA 0.127 4.650 4.527 -0.006 0.000 0.302 22 F C 0.599 176.567 175.800 0.279 0.000 1.097 22 F CA -0.911 57.132 58.000 0.072 0.000 1.294 22 F CB 0.044 39.013 39.000 -0.051 0.000 1.027 22 F HN -0.198 nan 8.300 nan 0.000 0.550 23 Y N 1.469 121.912 120.300 0.238 0.000 2.511 23 Y HA -0.082 4.465 4.550 -0.006 0.000 0.347 23 Y C 2.043 178.210 175.900 0.445 0.000 1.257 23 Y CA -0.518 57.725 58.100 0.239 0.000 1.469 23 Y CB 0.314 38.782 38.460 0.014 0.000 1.353 23 Y HN 0.311 nan 8.280 nan 0.000 0.617 24 H N 1.990 120.954 119.070 -0.177 0.000 2.563 24 H HA 0.014 4.567 4.556 -0.005 0.000 0.272 24 H C 1.780 176.881 175.328 -0.378 0.000 1.005 24 H CA 0.917 56.845 56.048 -0.201 0.000 1.171 24 H CB -0.188 29.381 29.762 -0.322 0.000 1.351 24 H HN 0.732 nan 8.280 nan 0.000 0.602 25 I N 1.248 121.460 120.570 -0.597 0.000 2.567 25 I HA -0.256 3.911 4.170 -0.005 0.000 0.257 25 I C 1.013 176.911 176.117 -0.365 0.000 1.184 25 I CA 0.971 61.823 61.300 -0.747 0.000 1.451 25 I CB -0.120 37.517 38.000 -0.604 0.000 1.089 25 I HN 0.474 nan 8.210 nan 0.000 0.441 26 H N -1.094 118.037 119.070 0.101 0.000 2.529 26 H HA 0.161 4.713 4.556 -0.006 0.000 0.277 26 H C 0.239 175.680 175.328 0.188 0.000 1.004 26 H CA -0.075 56.104 56.048 0.218 0.000 1.167 26 H CB -0.390 29.561 29.762 0.315 0.000 1.445 26 H HN 0.310 nan 8.280 nan 0.000 0.554 27 H N 2.448 121.419 119.070 -0.165 0.000 2.683 27 H HA 0.037 4.589 4.556 -0.006 0.000 0.339 27 H C -1.664 173.588 175.328 -0.126 0.000 1.081 27 H CA -1.876 53.833 56.048 -0.565 0.000 1.432 27 H CB 1.828 31.028 29.762 -0.937 0.000 1.462 27 H HN 0.017 nan 8.280 nan 0.000 0.557 28 P HA -0.153 nan 4.420 nan 0.000 0.219 28 P C 1.183 178.600 177.300 0.194 0.000 1.146 28 P CA 1.094 64.247 63.100 0.088 0.000 0.808 28 P CB -0.142 31.571 31.700 0.022 0.000 0.779 29 Y N -0.661 119.820 120.300 0.302 0.000 2.181 29 Y HA -0.273 4.275 4.550 -0.003 0.000 0.288 29 Y C 2.763 178.649 175.900 -0.023 0.000 1.146 29 Y CA 1.664 59.809 58.100 0.074 0.000 1.164 29 Y CB -0.491 37.934 38.460 -0.058 0.000 0.982 29 Y HN 0.080 nan 8.280 nan 0.000 0.515 30 H N -0.110 119.018 119.070 0.097 0.000 2.428 30 H HA -0.118 4.435 4.556 -0.005 0.000 0.296 30 H C 2.097 177.436 175.328 0.019 0.000 1.062 30 H CA 1.865 57.894 56.048 -0.031 0.000 1.350 30 H CB -0.112 29.550 29.762 -0.167 0.000 1.403 30 H HN 0.434 nan 8.280 nan 0.000 0.533 31 I N 0.847 121.434 120.570 0.030 0.000 2.252 31 I HA -0.221 3.946 4.170 -0.005 0.000 0.245 31 I C 2.998 179.088 176.117 -0.045 0.000 1.102 31 I CA 0.943 62.263 61.300 0.034 0.000 1.385 31 I CB -0.396 37.666 38.000 0.102 0.000 1.064 31 I HN 0.243 nan 8.210 nan 0.000 0.414 32 A N 0.717 123.488 122.820 -0.082 0.000 1.883 32 A HA -0.255 4.062 4.320 -0.005 0.000 0.217 32 A C 2.380 179.872 177.584 -0.153 0.000 1.186 32 A CA 1.823 53.778 52.037 -0.137 0.000 0.624 32 A CB -0.630 18.254 19.000 -0.193 0.000 0.822 32 A HN 0.330 nan 8.150 nan 0.000 0.444 33 M N -2.031 117.453 119.600 -0.194 0.000 2.117 33 M HA -0.165 4.312 4.480 -0.005 0.000 0.262 33 M C 2.278 178.603 176.300 0.042 0.000 1.065 33 M CA 1.975 57.181 55.300 -0.156 0.000 1.114 33 M CB -0.527 31.911 32.600 -0.270 0.000 1.361 33 M HN 0.699 nan 8.290 nan 0.000 0.408 34 H N 0.910 119.881 119.070 -0.166 0.000 2.387 34 H HA -0.096 4.458 4.556 -0.004 0.000 0.299 34 H C 1.549 176.903 175.328 0.043 0.000 1.099 34 H CA 1.732 57.743 56.048 -0.061 0.000 1.315 34 H CB -0.089 29.511 29.762 -0.270 0.000 1.380 34 H HN 0.279 nan 8.280 nan 0.000 0.513 35 N N -0.569 118.017 118.700 -0.190 0.000 2.463 35 N HA 0.043 4.779 4.740 -0.005 0.000 0.181 35 N C 1.007 176.063 175.510 -0.756 0.000 1.078 35 N CA 1.038 53.898 53.050 -0.316 0.000 0.902 35 N CB 0.423 38.791 38.487 -0.199 0.000 0.970 35 N HN 0.611 nan 8.380 nan 0.000 0.451 36 G N 0.528 108.874 108.800 -0.758 0.000 2.144 36 G HA2 -0.175 3.781 3.960 -0.005 0.000 0.218 36 G HA3 -0.175 3.781 3.960 -0.005 0.000 0.218 36 G C -0.042 174.632 174.900 -0.377 0.000 0.988 36 G CA 0.129 44.609 45.100 -1.032 0.000 0.659 36 G HN 0.290 nan 8.290 nan 0.000 0.522 37 D N 0.264 120.540 120.400 -0.207 0.000 2.395 37 D HA 0.454 5.091 4.640 -0.005 0.000 0.213 37 D C 1.336 177.578 176.300 -0.097 0.000 1.110 37 D CA 0.695 54.616 54.000 -0.131 0.000 0.835 37 D CB 0.646 41.362 40.800 -0.139 0.000 0.965 37 D HN 0.768 nan 8.370 nan 0.000 0.505 38 A N 1.109 123.890 122.820 -0.065 0.000 2.340 38 A HA 0.490 4.807 4.320 -0.005 0.000 0.268 38 A C 0.879 178.401 177.584 -0.103 0.000 1.100 38 A CA -0.385 51.548 52.037 -0.174 0.000 0.803 38 A CB 0.438 19.243 19.000 -0.326 0.000 1.043 38 A HN 0.112 nan 8.150 nan 0.000 0.488 39 T N -0.672 113.799 114.554 -0.138 0.000 2.849 39 T HA 0.312 4.659 4.350 -0.005 0.000 0.284 39 T C 1.161 175.779 174.700 -0.136 0.000 1.004 39 T CA -0.131 61.910 62.100 -0.097 0.000 1.021 39 T CB 0.825 69.642 68.868 -0.086 0.000 1.013 39 T HN 0.719 nan 8.240 nan 0.000 0.527 40 R N 0.703 121.123 120.500 -0.132 0.000 2.091 40 R HA -0.101 4.236 4.340 -0.005 0.000 0.238 40 R C 2.430 178.631 176.300 -0.165 0.000 1.136 40 R CA 1.723 57.710 56.100 -0.188 0.000 0.959 40 R CB -0.331 29.671 30.300 -0.497 0.000 0.856 40 R HN 0.814 nan 8.270 nan 0.000 0.437 41 K N 0.244 120.549 120.400 -0.157 0.000 2.063 41 K HA -0.241 4.076 4.320 -0.005 0.000 0.208 41 K C 2.077 178.546 176.600 -0.219 0.000 1.048 41 K CA 2.026 58.225 56.287 -0.146 0.000 0.928 41 K CB 0.008 32.470 32.500 -0.063 0.000 0.713 41 K HN 0.329 nan 8.250 nan 0.000 0.442 42 Q N 0.204 119.904 119.800 -0.168 0.000 2.119 42 Q HA -0.096 4.241 4.340 -0.005 0.000 0.201 42 Q C 2.108 178.053 176.000 -0.092 0.000 0.972 42 Q CA 1.548 57.265 55.803 -0.143 0.000 0.847 42 Q CB -0.020 28.607 28.738 -0.184 0.000 0.903 42 Q HN 0.339 nan 8.270 nan 0.000 0.433 43 I N 0.466 120.939 120.570 -0.162 0.000 2.202 43 I HA -0.310 3.857 4.170 -0.005 0.000 0.242 43 I C 2.328 178.466 176.117 0.034 0.000 1.091 43 I CA 1.269 62.486 61.300 -0.139 0.000 1.368 43 I CB -0.197 37.580 38.000 -0.371 0.000 1.058 43 I HN 0.232 nan 8.210 nan 0.000 0.410 44 Q N 0.370 120.140 119.800 -0.051 0.000 2.096 44 Q HA -0.170 4.167 4.340 -0.005 0.000 0.204 44 Q C 2.385 178.321 176.000 -0.106 0.000 0.982 44 Q CA 1.675 57.444 55.803 -0.058 0.000 0.850 44 Q CB -0.505 28.162 28.738 -0.118 0.000 0.901 44 Q HN 0.663 nan 8.270 nan 0.000 0.422 45 G N -0.003 108.594 108.800 -0.339 0.000 2.422 45 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.218 45 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.218 45 G C 0.981 175.840 174.900 -0.069 0.000 1.146 45 G CA 0.559 45.317 45.100 -0.571 0.000 0.769 45 G HN 0.474 nan 8.290 nan 0.000 0.547 46 W N 0.963 122.205 121.300 -0.097 0.000 2.381 46 W HA -0.054 4.604 4.660 -0.003 0.000 0.301 46 W C 2.413 179.065 176.519 0.222 0.000 1.205 46 W CA 1.562 58.957 57.345 0.084 0.000 1.285 46 W CB -0.267 29.308 29.460 0.191 0.000 1.133 46 W HN 0.024 nan 8.180 nan 0.000 0.521 47 V N 1.340 121.513 119.914 0.431 0.000 2.343 47 V HA -0.291 3.826 4.120 -0.005 0.000 0.247 47 V C 2.459 178.751 176.094 0.330 0.000 1.051 47 V CA 2.141 64.672 62.300 0.385 0.000 1.036 47 V CB -1.668 30.321 31.823 0.276 0.000 0.654 47 V HN 0.327 nan 8.190 nan 0.000 0.451 48 A N -0.030 122.899 122.820 0.181 0.000 1.898 48 A HA -0.186 4.131 4.320 -0.005 0.000 0.216 48 A C 2.129 179.834 177.584 0.202 0.000 1.181 48 A CA 1.769 53.912 52.037 0.177 0.000 0.620 48 A CB -0.587 18.469 19.000 0.094 0.000 0.819 48 A HN 0.594 nan 8.150 nan 0.000 0.442 49 N N -0.681 118.085 118.700 0.111 0.000 2.142 49 N HA -0.095 4.642 4.740 -0.005 0.000 0.186 49 N C 1.780 177.270 175.510 -0.034 0.000 1.023 49 N CA 0.696 53.766 53.050 0.034 0.000 0.852 49 N CB -0.232 38.242 38.487 -0.023 0.000 0.998 49 N HN 0.261 nan 8.380 nan 0.000 0.424 50 R N 0.511 120.901 120.500 -0.183 0.000 2.193 50 R HA -0.057 4.280 4.340 -0.005 0.000 0.229 50 R C 1.769 177.820 176.300 -0.415 0.000 1.110 50 R CA 0.297 56.176 56.100 -0.368 0.000 0.988 50 R CB -0.698 29.193 30.300 -0.681 0.000 0.871 50 R HN 0.248 nan 8.270 nan 0.000 0.458 51 F N 0.288 120.031 119.950 -0.345 0.000 2.216 51 F HA -0.253 4.271 4.527 -0.006 0.000 0.300 51 F C 2.028 177.714 175.800 -0.191 0.000 1.085 51 F CA 1.047 58.825 58.000 -0.370 0.000 1.326 51 F CB -0.390 38.608 39.000 -0.004 0.000 1.027 51 F HN 0.008 nan 8.300 nan 0.000 0.497 52 Y N -0.953 119.257 120.300 -0.150 0.000 2.274 52 Y HA -0.277 4.269 4.550 -0.006 0.000 0.290 52 Y C 2.276 178.051 175.900 -0.208 0.000 1.145 52 Y CA 2.028 60.027 58.100 -0.169 0.000 1.203 52 Y CB -0.883 37.535 38.460 -0.070 0.000 0.984 52 Y HN 0.233 nan 8.280 nan 0.000 0.533 53 Y N 0.538 120.657 120.300 -0.303 0.000 2.184 53 Y HA -0.213 4.334 4.550 -0.005 0.000 0.290 53 Y C 2.333 177.956 175.900 -0.463 0.000 1.129 53 Y CA 1.843 59.743 58.100 -0.332 0.000 1.144 53 Y CB -0.425 37.877 38.460 -0.264 0.000 0.995 53 Y HN 0.088 nan 8.280 nan 0.000 0.513 54 Q N -0.427 119.023 119.800 -0.583 0.000 2.096 54 Q HA -0.164 4.173 4.340 -0.005 0.000 0.204 54 Q C 2.262 177.846 176.000 -0.694 0.000 0.982 54 Q CA 2.284 57.675 55.803 -0.687 0.000 0.850 54 Q CB -1.438 26.839 28.738 -0.768 0.000 0.901 54 Q HN 0.663 nan 8.270 nan 0.000 0.422 55 T N -3.042 111.046 114.554 -0.777 0.000 3.113 55 T HA 0.034 4.381 4.350 -0.005 0.000 0.256 55 T C 1.583 175.960 174.700 -0.539 0.000 1.131 55 T CA 1.075 62.786 62.100 -0.649 0.000 1.074 55 T CB -0.118 68.321 68.868 -0.715 0.000 0.944 55 T HN 0.105 nan 8.240 nan 0.000 0.516 56 T N 2.122 116.315 114.554 -0.602 0.000 3.014 56 T HA 0.185 4.532 4.350 -0.005 0.000 0.263 56 T C 1.775 176.190 174.700 -0.475 0.000 1.078 56 T CA 0.033 61.830 62.100 -0.506 0.000 1.135 56 T CB -0.153 68.416 68.868 -0.499 0.000 0.895 56 T HN 0.206 nan 8.240 nan 0.000 0.480 57 I N 2.419 122.629 120.570 -0.600 0.000 2.087 57 I HA -0.129 4.038 4.170 -0.005 0.000 0.240 57 I C -0.484 175.395 176.117 -0.397 0.000 1.054 57 I CA 1.318 62.268 61.300 -0.583 0.000 1.311 57 I CB -2.404 35.086 38.000 -0.850 0.000 1.024 57 I HN 0.182 nan 8.210 nan 0.000 0.402 58 P HA -0.125 nan 4.420 nan 0.000 0.218 58 P C 2.299 179.513 177.300 -0.143 0.000 1.149 58 P CA 1.390 64.382 63.100 -0.179 0.000 0.817 58 P CB -0.075 31.546 31.700 -0.132 0.000 0.785 59 L N -0.114 120.996 121.223 -0.187 0.000 2.017 59 L HA -0.139 4.198 4.340 -0.005 0.000 0.208 59 L C 2.835 179.624 176.870 -0.134 0.000 1.073 59 L CA 1.539 56.292 54.840 -0.145 0.000 0.745 59 L CB -1.033 40.925 42.059 -0.168 0.000 0.894 59 L HN -0.015 nan 8.230 nan 0.000 0.432 60 K N 0.333 120.614 120.400 -0.198 0.000 2.097 60 K HA -0.205 4.112 4.320 -0.005 0.000 0.206 60 K C 1.495 178.037 176.600 -0.096 0.000 1.049 60 K CA 1.754 57.907 56.287 -0.223 0.000 0.933 60 K CB -0.142 32.081 32.500 -0.462 0.000 0.717 60 K HN 0.278 nan 8.250 nan 0.000 0.442 61 D N 0.318 120.706 120.400 -0.019 0.000 2.162 61 D HA -0.032 4.605 4.640 -0.005 0.000 0.203 61 D C 1.770 178.161 176.300 0.150 0.000 0.967 61 D CA 1.172 55.297 54.000 0.207 0.000 0.840 61 D CB -0.022 40.884 40.800 0.178 0.000 0.972 61 D HN 0.306 nan 8.370 nan 0.000 0.482 62 A N 1.177 124.021 122.820 0.040 0.000 1.933 62 A HA -0.067 4.250 4.320 -0.005 0.000 0.218 62 A C 2.307 179.879 177.584 -0.020 0.000 1.175 62 A CA 2.030 54.075 52.037 0.014 0.000 0.628 62 A CB -0.583 18.408 19.000 -0.015 0.000 0.814 62 A HN 0.224 nan 8.150 nan 0.000 0.444 63 A N -0.098 122.697 122.820 -0.041 0.000 1.933 63 A HA -0.091 4.226 4.320 -0.005 0.000 0.218 63 A C 2.101 179.637 177.584 -0.080 0.000 1.175 63 A CA 1.530 53.531 52.037 -0.060 0.000 0.628 63 A CB -0.570 18.389 19.000 -0.068 0.000 0.814 63 A HN 0.510 nan 8.150 nan 0.000 0.444 64 I N -1.027 119.489 120.570 -0.090 0.000 2.202 64 I HA -0.292 3.875 4.170 -0.005 0.000 0.242 64 I C 2.735 178.721 176.117 -0.219 0.000 1.091 64 I CA 1.533 62.728 61.300 -0.175 0.000 1.368 64 I CB -0.282 37.538 38.000 -0.298 0.000 1.058 64 I HN 0.333 nan 8.210 nan 0.000 0.410 65 M N 0.165 119.664 119.600 -0.168 0.000 2.108 65 M HA -0.210 4.267 4.480 -0.005 0.000 0.261 65 M C 2.476 178.690 176.300 -0.144 0.000 1.066 65 M CA 1.953 57.157 55.300 -0.161 0.000 1.107 65 M CB -0.454 32.124 32.600 -0.037 0.000 1.356 65 M HN 0.319 nan 8.290 nan 0.000 0.406 66 A N 0.177 122.939 122.820 -0.097 0.000 2.024 66 A HA -0.156 4.161 4.320 -0.005 0.000 0.220 66 A C 1.672 179.203 177.584 -0.087 0.000 1.164 66 A CA 1.739 53.728 52.037 -0.080 0.000 0.643 66 A CB -0.570 18.396 19.000 -0.057 0.000 0.806 66 A HN 0.481 nan 8.150 nan 0.000 0.451 67 N N -1.830 116.810 118.700 -0.100 0.000 2.236 67 N HA 0.075 4.812 4.740 -0.005 0.000 0.196 67 N C -0.521 174.945 175.510 -0.073 0.000 1.114 67 N CA 0.126 53.141 53.050 -0.058 0.000 0.859 67 N CB 0.154 38.621 38.487 -0.033 0.000 0.982 67 N HN 0.356 nan 8.380 nan 0.000 0.493 68 C N 2.372 121.508 119.300 -0.273 0.000 2.250 68 C HA 0.459 4.916 4.460 -0.005 0.000 0.319 68 C C -1.717 173.002 174.990 -0.452 0.000 1.124 68 C CA -1.745 56.881 59.018 -0.653 0.000 1.527 68 C CB 0.146 27.324 27.740 -0.936 0.000 2.001 68 C HN 0.166 nan 8.230 nan 0.000 0.435 69 P HA 0.094 nan 4.420 nan 0.000 0.253 69 P C -0.460 176.736 177.300 -0.172 0.000 1.281 69 P CA 0.771 63.772 63.100 -0.166 0.000 0.792 69 P CB -0.213 31.451 31.700 -0.060 0.000 1.193 70 D N -0.291 119.930 120.400 -0.298 0.000 2.427 70 D HA 0.398 5.035 4.640 -0.005 0.000 0.226 70 D C 1.216 177.395 176.300 -0.203 0.000 1.076 70 D CA -0.573 53.297 54.000 -0.216 0.000 0.849 70 D CB 0.877 41.526 40.800 -0.252 0.000 1.052 70 D HN -0.145 nan 8.370 nan 0.000 0.515 71 A N 3.559 126.310 122.820 -0.115 0.000 1.972 71 A HA -0.198 4.119 4.320 -0.005 0.000 0.219 71 A C 1.896 179.441 177.584 -0.066 0.000 1.169 71 A CA 1.180 53.165 52.037 -0.086 0.000 0.635 71 A CB -0.372 18.596 19.000 -0.054 0.000 0.810 71 A HN 0.555 nan 8.150 nan 0.000 0.446 72 Q N -0.247 119.522 119.800 -0.051 0.000 2.119 72 Q HA -0.087 4.250 4.340 -0.005 0.000 0.201 72 Q C 1.971 177.965 176.000 -0.011 0.000 0.972 72 Q CA 2.390 58.180 55.803 -0.022 0.000 0.847 72 Q CB -0.895 27.843 28.738 -0.001 0.000 0.903 72 Q HN 0.556 nan 8.270 nan 0.000 0.433 73 T N 0.296 114.824 114.554 -0.044 0.000 2.857 73 T HA -0.021 4.326 4.350 -0.005 0.000 0.266 73 T C 1.627 176.353 174.700 0.043 0.000 1.048 73 T CA 0.973 63.080 62.100 0.012 0.000 1.139 73 T CB -0.054 68.648 68.868 -0.277 0.000 0.874 73 T HN 0.307 nan 8.240 nan 0.000 0.455 74 R N 0.899 121.356 120.500 -0.072 0.000 2.120 74 R HA 0.044 4.380 4.340 -0.005 0.000 0.234 74 R C 2.617 178.951 176.300 0.056 0.000 1.123 74 R CA 0.931 57.028 56.100 -0.006 0.000 0.975 74 R CB -0.187 30.067 30.300 -0.077 0.000 0.866 74 R HN 0.358 nan 8.270 nan 0.000 0.446 75 R N 0.685 121.198 120.500 0.022 0.000 2.120 75 R HA -0.121 4.215 4.340 -0.005 0.000 0.234 75 R C 2.035 178.352 176.300 0.028 0.000 1.123 75 R CA 1.412 57.521 56.100 0.014 0.000 0.975 75 R CB -0.028 30.267 30.300 -0.008 0.000 0.866 75 R HN 0.159 nan 8.270 nan 0.000 0.446 76 K N -0.545 119.888 120.400 0.056 0.000 2.044 76 K HA -0.080 4.236 4.320 -0.005 0.000 0.204 76 K C 1.794 178.486 176.600 0.154 0.000 1.045 76 K CA 0.743 57.054 56.287 0.040 0.000 0.951 76 K CB -0.159 32.255 32.500 -0.144 0.000 0.738 76 K HN 0.217 nan 8.250 nan 0.000 0.443 77 W N 1.263 122.625 121.300 0.104 0.000 2.342 77 W HA -0.206 4.450 4.660 -0.005 0.000 0.297 77 W C 1.783 178.322 176.519 0.034 0.000 1.213 77 W CA 1.229 58.627 57.345 0.090 0.000 1.251 77 W CB -0.109 29.372 29.460 0.036 0.000 1.136 77 W HN -0.065 nan 8.180 nan 0.000 0.526 78 V N 1.072 121.077 119.914 0.152 0.000 2.720 78 V HA -0.301 3.816 4.120 -0.005 0.000 0.256 78 V C 2.323 178.409 176.094 -0.012 0.000 1.082 78 V CA 2.488 64.828 62.300 0.066 0.000 1.101 78 V CB -0.418 31.437 31.823 0.054 0.000 0.693 78 V HN 0.180 nan 8.190 nan 0.000 0.479 79 Q N 0.419 120.194 119.800 -0.042 0.000 2.226 79 Q HA -0.206 4.131 4.340 -0.005 0.000 0.204 79 Q C 2.144 178.086 176.000 -0.097 0.000 0.975 79 Q CA 1.836 57.598 55.803 -0.068 0.000 0.866 79 Q CB -0.320 28.374 28.738 -0.074 0.000 0.915 79 Q HN 0.639 nan 8.270 nan 0.000 0.440 80 R N -0.478 119.922 120.500 -0.167 0.000 2.105 80 R HA -0.096 4.241 4.340 -0.005 0.000 0.239 80 R C 2.164 178.461 176.300 -0.006 0.000 1.135 80 R CA 1.684 57.695 56.100 -0.148 0.000 0.967 80 R CB -0.339 29.754 30.300 -0.345 0.000 0.861 80 R HN 0.363 nan 8.270 nan 0.000 0.442 81 I N 0.538 121.098 120.570 -0.017 0.000 2.406 81 I HA -0.210 3.957 4.170 -0.005 0.000 0.249 81 I C 2.023 178.150 176.117 0.016 0.000 1.122 81 I CA 0.908 62.220 61.300 0.019 0.000 1.431 81 I CB -0.135 37.871 38.000 0.011 0.000 1.087 81 I HN 0.124 nan 8.210 nan 0.000 0.424 82 L N 0.268 121.482 121.223 -0.014 0.000 2.083 82 L HA -0.227 4.110 4.340 -0.005 0.000 0.209 82 L C 2.093 178.940 176.870 -0.039 0.000 1.083 82 L CA 1.199 56.021 54.840 -0.031 0.000 0.752 82 L CB -0.820 41.211 42.059 -0.046 0.000 0.899 82 L HN 0.237 nan 8.230 nan 0.000 0.433 83 D N -0.619 119.747 120.400 -0.058 0.000 2.117 83 D HA -0.178 4.459 4.640 -0.005 0.000 0.197 83 D C 2.103 178.318 176.300 -0.143 0.000 0.987 83 D CA 1.560 55.491 54.000 -0.116 0.000 0.829 83 D CB -0.142 40.544 40.800 -0.191 0.000 0.961 83 D HN 0.447 nan 8.370 nan 0.000 0.460 84 H N -0.426 118.650 119.070 0.010 0.000 2.415 84 H HA 0.034 4.587 4.556 -0.006 0.000 0.297 84 H C 1.251 176.589 175.328 0.015 0.000 1.048 84 H CA 1.035 57.100 56.048 0.028 0.000 1.365 84 H CB 0.315 30.060 29.762 -0.029 0.000 1.421 84 H HN -0.039 nan 8.280 nan 0.000 0.533 85 D N -0.447 120.009 120.400 0.093 0.000 2.289 85 D HA 0.130 4.767 4.640 -0.005 0.000 0.207 85 D C 1.015 177.331 176.300 0.028 0.000 0.966 85 D CA 1.053 55.083 54.000 0.050 0.000 0.868 85 D CB 0.078 40.892 40.800 0.023 0.000 0.943 85 D HN 0.500 nan 8.370 nan 0.000 0.514 86 G N -0.421 108.382 108.800 0.004 0.000 2.829 86 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.628 86 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.628 86 G C 0.721 175.570 174.900 -0.084 0.000 1.412 86 G CA -0.001 45.079 45.100 -0.034 0.000 0.864 86 G HN 0.153 nan 8.290 nan 0.000 0.544 87 S N -0.452 115.131 115.700 -0.196 0.000 2.432 87 S HA 0.133 4.600 4.470 -0.005 0.000 0.203 87 S C 1.556 176.063 174.600 -0.155 0.000 0.987 87 S CA 1.213 59.240 58.200 -0.289 0.000 0.908 87 S CB -0.086 62.706 63.200 -0.679 0.000 0.883 87 S HN 0.746 nan 8.310 nan 0.000 0.577 88 H N 0.646 119.726 119.070 0.017 0.000 2.548 88 H HA 0.400 4.953 4.556 -0.005 0.000 0.265 88 H C 1.481 176.816 175.328 0.012 0.000 0.969 88 H CA 0.836 56.891 56.048 0.012 0.000 1.155 88 H CB 0.267 30.035 29.762 0.009 0.000 1.394 88 H HN 0.589 nan 8.280 nan 0.000 0.570 89 G N 0.932 109.791 108.800 0.098 0.000 3.400 89 G HA2 -0.171 3.785 3.960 -0.005 0.000 0.111 89 G HA3 -0.171 3.785 3.960 -0.005 0.000 0.111 89 G C -0.276 174.652 174.900 0.046 0.000 2.370 89 G CA -0.206 44.934 45.100 0.067 0.000 1.153 89 G HN 0.294 nan 8.290 nan 0.000 0.329 90 E N 2.327 122.549 120.200 0.036 0.000 2.542 90 E HA 0.398 4.745 4.350 -0.005 0.000 0.224 90 E C -0.363 176.236 176.600 -0.003 0.000 1.110 90 E CA -0.098 56.311 56.400 0.014 0.000 1.350 90 E CB 0.541 30.238 29.700 -0.004 0.000 1.302 90 E HN 0.623 nan 8.360 nan 0.000 0.435 91 D N -0.282 120.129 120.400 0.017 0.000 2.533 91 D HA 0.604 5.241 4.640 -0.005 0.000 0.247 91 D C 0.452 176.781 176.300 0.048 0.000 1.056 91 D CA -0.640 53.371 54.000 0.018 0.000 1.054 91 D CB 1.615 42.425 40.800 0.016 0.000 1.400 91 D HN 0.157 nan 8.370 nan 0.000 0.533 92 G N -1.598 107.249 108.800 0.078 0.000 2.663 92 G HA2 0.120 4.077 3.960 -0.005 0.000 0.686 92 G HA3 0.120 4.077 3.960 -0.005 0.000 0.686 92 G C 0.678 175.688 174.900 0.184 0.000 1.288 92 G CA 0.099 45.256 45.100 0.095 0.000 0.836 92 G HN 0.848 nan 8.290 nan 0.000 0.584 93 G N -0.656 108.252 108.800 0.180 0.000 2.418 93 G HA2 -0.012 3.945 3.960 -0.005 0.000 0.217 93 G HA3 -0.012 3.945 3.960 -0.005 0.000 0.217 93 G C 1.903 177.010 174.900 0.345 0.000 1.158 93 G CA 1.572 46.890 45.100 0.364 0.000 0.771 93 G HN 0.826 nan 8.290 nan 0.000 0.545 94 I N 0.260 120.991 120.570 0.270 0.000 2.179 94 I HA -0.118 4.049 4.170 -0.005 0.000 0.242 94 I C 2.823 179.161 176.117 0.369 0.000 1.088 94 I CA 0.962 62.431 61.300 0.282 0.000 1.357 94 I CB -0.140 37.955 38.000 0.159 0.000 1.051 94 I HN 0.109 nan 8.210 nan 0.000 0.409 95 E N 0.981 121.325 120.200 0.240 0.000 2.049 95 E HA -0.265 4.082 4.350 -0.005 0.000 0.198 95 E C 2.313 179.001 176.600 0.147 0.000 1.007 95 E CA 1.664 58.162 56.400 0.164 0.000 0.809 95 E CB -0.438 29.316 29.700 0.090 0.000 0.749 95 E HN 0.499 nan 8.360 nan 0.000 0.450 96 A N 1.490 124.424 122.820 0.190 0.000 1.917 96 A HA -0.210 4.107 4.320 -0.005 0.000 0.219 96 A C 2.056 179.743 177.584 0.171 0.000 1.182 96 A CA 1.528 53.696 52.037 0.218 0.000 0.633 96 A CB -1.159 18.144 19.000 0.505 0.000 0.819 96 A HN 0.509 nan 8.150 nan 0.000 0.448 97 W N 0.364 121.678 121.300 0.024 0.000 2.402 97 W HA -0.088 4.568 4.660 -0.005 0.000 0.286 97 W C 1.706 178.205 176.519 -0.034 0.000 1.221 97 W CA 1.408 58.719 57.345 -0.058 0.000 1.257 97 W CB -0.293 29.144 29.460 -0.039 0.000 1.120 97 W HN 0.340 nan 8.180 nan 0.000 0.551 98 L N 0.337 121.660 121.223 0.167 0.000 2.046 98 L HA -0.244 4.092 4.340 -0.005 0.000 0.208 98 L C 2.741 179.552 176.870 -0.098 0.000 1.077 98 L CA 1.536 56.341 54.840 -0.059 0.000 0.747 98 L CB -0.799 41.231 42.059 -0.047 0.000 0.896 98 L HN -0.166 nan 8.230 nan 0.000 0.432 99 R N -0.420 120.036 120.500 -0.073 0.000 2.127 99 R HA -0.195 4.142 4.340 -0.005 0.000 0.238 99 R C 2.192 178.395 176.300 -0.161 0.000 1.134 99 R CA 1.276 57.315 56.100 -0.101 0.000 0.975 99 R CB -0.482 29.764 30.300 -0.090 0.000 0.865 99 R HN 0.230 nan 8.270 nan 0.000 0.447 100 L N 0.398 121.465 121.223 -0.259 0.000 2.093 100 L HA 0.018 4.355 4.340 -0.005 0.000 0.208 100 L C 2.067 178.766 176.870 -0.285 0.000 1.085 100 L CA 1.984 56.595 54.840 -0.383 0.000 0.755 100 L CB -0.845 40.771 42.059 -0.738 0.000 0.904 100 L HN 0.118 nan 8.230 nan 0.000 0.435 101 G N -0.750 107.898 108.800 -0.254 0.000 2.480 101 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.216 101 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.216 101 G C 1.411 176.253 174.900 -0.098 0.000 1.200 101 G CA 0.911 45.924 45.100 -0.145 0.000 0.782 101 G HN 0.543 nan 8.290 nan 0.000 0.554 102 E N 0.531 120.673 120.200 -0.098 0.000 2.097 102 E HA -0.151 4.195 4.350 -0.005 0.000 0.196 102 E C 2.869 179.443 176.600 -0.044 0.000 1.000 102 E CA 0.926 57.288 56.400 -0.063 0.000 0.804 102 E CB -0.244 29.419 29.700 -0.062 0.000 0.740 102 E HN 0.426 nan 8.360 nan 0.000 0.454 103 A N 0.946 123.721 122.820 -0.074 0.000 2.067 103 A HA -0.108 4.209 4.320 -0.005 0.000 0.219 103 A C 2.271 179.856 177.584 0.002 0.000 1.158 103 A CA 1.371 53.370 52.037 -0.062 0.000 0.661 103 A CB -0.323 18.586 19.000 -0.151 0.000 0.801 103 A HN 0.243 nan 8.150 nan 0.000 0.452 104 V N -4.662 115.262 119.914 0.017 0.000 3.542 104 V HA 0.582 4.699 4.120 -0.005 0.000 0.296 104 V C 1.093 177.278 176.094 0.151 0.000 1.364 104 V CA 0.641 63.032 62.300 0.152 0.000 1.118 104 V CB -0.600 31.283 31.823 0.101 0.000 0.972 104 V HN 1.365 nan 8.190 nan 0.000 0.430 105 G N 0.393 109.230 108.800 0.062 0.000 2.148 105 G HA2 -0.164 3.793 3.960 -0.005 0.000 0.203 105 G HA3 -0.164 3.793 3.960 -0.005 0.000 0.203 105 G C -0.262 174.625 174.900 -0.022 0.000 0.993 105 G CA 0.124 45.234 45.100 0.017 0.000 0.661 105 G HN 0.530 nan 8.290 nan 0.000 0.518 106 L N 1.281 122.486 121.223 -0.031 0.000 2.352 106 L HA 0.743 5.080 4.340 -0.005 0.000 0.269 106 L C 1.197 178.040 176.870 -0.045 0.000 1.034 106 L CA -0.473 54.338 54.840 -0.049 0.000 0.806 106 L CB 1.757 43.776 42.059 -0.067 0.000 1.244 106 L HN 0.368 nan 8.230 nan 0.000 0.447 107 S N 0.088 115.766 115.700 -0.037 0.000 2.672 107 S HA 0.375 4.842 4.470 -0.005 0.000 0.276 107 S C 0.857 175.424 174.600 -0.054 0.000 1.207 107 S CA -0.798 57.382 58.200 -0.034 0.000 1.002 107 S CB 1.490 64.682 63.200 -0.013 0.000 0.998 107 S HN 0.589 nan 8.310 nan 0.000 0.542 108 R N 0.491 120.957 120.500 -0.057 0.000 2.105 108 R HA -0.146 4.191 4.340 -0.005 0.000 0.239 108 R C 1.643 177.898 176.300 -0.074 0.000 1.135 108 R CA 1.969 58.017 56.100 -0.087 0.000 0.967 108 R CB -0.648 29.619 30.300 -0.055 0.000 0.861 108 R HN 0.858 nan 8.270 nan 0.000 0.442 109 D N 0.597 120.984 120.400 -0.022 0.000 2.144 109 D HA -0.143 4.494 4.640 -0.005 0.000 0.200 109 D C 1.320 177.645 176.300 0.042 0.000 0.978 109 D CA 1.063 55.071 54.000 0.013 0.000 0.833 109 D CB -0.040 40.776 40.800 0.026 0.000 0.961 109 D HN 0.048 nan 8.370 nan 0.000 0.470 110 D N -0.254 120.175 120.400 0.048 0.000 2.133 110 D HA -0.176 4.461 4.640 -0.005 0.000 0.192 110 D C 2.039 178.421 176.300 0.136 0.000 1.001 110 D CA 0.826 54.900 54.000 0.124 0.000 0.844 110 D CB -0.173 40.649 40.800 0.037 0.000 0.944 110 D HN 0.269 nan 8.370 nan 0.000 0.447 111 L N 0.102 121.315 121.223 -0.016 0.000 2.044 111 L HA -0.052 4.285 4.340 -0.005 0.000 0.205 111 L C 2.531 179.406 176.870 0.009 0.000 1.075 111 L CA 0.914 55.687 54.840 -0.112 0.000 0.747 111 L CB -0.557 41.163 42.059 -0.566 0.000 0.903 111 L HN 0.022 nan 8.230 nan 0.000 0.435 112 L N -0.966 120.250 121.223 -0.013 0.000 2.201 112 L HA -0.140 4.196 4.340 -0.005 0.000 0.212 112 L C 2.516 179.492 176.870 0.177 0.000 1.105 112 L CA 1.098 56.029 54.840 0.152 0.000 0.775 112 L CB -0.575 41.543 42.059 0.098 0.000 0.913 112 L HN 0.382 nan 8.230 nan 0.000 0.440 113 S N -0.814 114.969 115.700 0.137 0.000 2.428 113 S HA -0.161 4.306 4.470 -0.005 0.000 0.230 113 S C 0.916 175.605 174.600 0.149 0.000 1.014 113 S CA 0.671 58.945 58.200 0.123 0.000 0.957 113 S CB -0.172 63.081 63.200 0.089 0.000 0.784 113 S HN 0.520 nan 8.310 nan 0.000 0.499 114 E N -0.237 120.085 120.200 0.204 0.000 3.170 114 E HA -0.244 4.103 4.350 -0.005 0.000 0.284 114 E C 1.033 177.724 176.600 0.151 0.000 0.967 114 E CA 0.669 57.198 56.400 0.216 0.000 0.919 114 E CB -1.327 28.513 29.700 0.234 0.000 1.469 114 E HN 0.569 nan 8.360 nan 0.000 0.444 115 R N -0.550 120.008 120.500 0.097 0.000 2.148 115 R HA -0.067 4.270 4.340 -0.005 0.000 0.223 115 R C 1.264 177.618 176.300 0.090 0.000 1.088 115 R CA 1.373 57.465 56.100 -0.012 0.000 0.985 115 R CB -0.088 30.093 30.300 -0.198 0.000 0.880 115 R HN 0.394 nan 8.270 nan 0.000 0.451 116 H N -1.220 118.031 119.070 0.302 0.000 2.539 116 H HA 0.133 4.686 4.556 -0.005 0.000 0.269 116 H C -0.103 175.307 175.328 0.137 0.000 0.980 116 H CA -0.272 55.987 56.048 0.351 0.000 1.152 116 H CB 0.552 30.473 29.762 0.264 0.000 1.407 116 H HN -0.151 nan 8.280 nan 0.000 0.564 117 V N 2.884 122.862 119.914 0.107 0.000 2.446 117 V HA -0.023 4.094 4.120 -0.005 0.000 0.276 117 V C 0.387 176.158 176.094 -0.537 0.000 1.030 117 V CA -0.072 62.123 62.300 -0.176 0.000 1.033 117 V CB -0.072 31.585 31.823 -0.278 0.000 0.993 117 V HN 0.305 nan 8.190 nan 0.000 0.477 118 L N 8.959 129.796 121.223 -0.644 0.000 2.426 118 L HA 0.202 4.539 4.340 -0.005 0.000 0.271 118 L C -0.770 175.596 176.870 -0.841 0.000 1.169 118 L CA -1.301 52.956 54.840 -0.973 0.000 0.836 118 L CB 0.602 42.223 42.059 -0.729 0.000 1.112 118 L HN 0.423 nan 8.230 nan 0.000 0.465 119 P HA -0.171 nan 4.420 nan 0.000 0.215 119 P C 1.418 178.138 177.300 -0.967 0.000 1.153 119 P CA 1.587 64.097 63.100 -0.983 0.000 0.853 119 P CB 0.078 31.389 31.700 -0.648 0.000 0.788 120 G N 0.164 108.659 108.800 -0.509 0.000 2.440 120 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.218 120 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.218 120 G C 1.733 176.514 174.900 -0.200 0.000 1.154 120 G CA 0.911 45.879 45.100 -0.220 0.000 0.767 120 G HN 0.193 nan 8.290 nan 0.000 0.552 121 V N 0.856 120.591 119.914 -0.299 0.000 2.358 121 V HA -0.145 3.972 4.120 -0.005 0.000 0.246 121 V C 2.773 178.764 176.094 -0.171 0.000 1.047 121 V CA 2.126 64.296 62.300 -0.217 0.000 1.035 121 V CB -0.466 31.209 31.823 -0.246 0.000 0.658 121 V HN 0.488 nan 8.190 nan 0.000 0.452 122 R N -0.356 119.899 120.500 -0.408 0.000 2.096 122 R HA -0.137 4.199 4.340 -0.005 0.000 0.235 122 R C 2.262 178.574 176.300 0.020 0.000 1.127 122 R CA 1.830 57.681 56.100 -0.414 0.000 0.968 122 R CB -0.362 29.461 30.300 -0.796 0.000 0.861 122 R HN 0.502 nan 8.270 nan 0.000 0.440 123 F N 0.342 120.298 119.950 0.010 0.000 2.187 123 F HA 0.018 4.542 4.527 -0.005 0.000 0.295 123 F C 2.683 178.540 175.800 0.095 0.000 1.091 123 F CA 0.239 58.283 58.000 0.073 0.000 1.308 123 F CB -0.151 38.879 39.000 0.050 0.000 1.030 123 F HN 0.201 nan 8.300 nan 0.000 0.487 124 A N 0.088 123.051 122.820 0.238 0.000 1.902 124 A HA -0.128 4.189 4.320 -0.005 0.000 0.217 124 A C 2.247 179.934 177.584 0.172 0.000 1.181 124 A CA 1.689 53.812 52.037 0.144 0.000 0.623 124 A CB -1.119 17.908 19.000 0.044 0.000 0.818 124 A HN 0.168 nan 8.150 nan 0.000 0.443 125 V N 0.547 120.600 119.914 0.231 0.000 2.358 125 V HA -0.211 3.906 4.120 -0.005 0.000 0.246 125 V C 2.083 178.370 176.094 0.322 0.000 1.047 125 V CA 2.253 64.748 62.300 0.326 0.000 1.035 125 V CB -0.813 31.268 31.823 0.430 0.000 0.658 125 V HN 0.477 nan 8.190 nan 0.000 0.452 126 D N 0.497 121.104 120.400 0.345 0.000 2.178 126 D HA -0.114 4.523 4.640 -0.005 0.000 0.201 126 D C 2.159 178.632 176.300 0.288 0.000 0.980 126 D CA 1.489 55.671 54.000 0.303 0.000 0.842 126 D CB -0.259 40.747 40.800 0.344 0.000 0.948 126 D HN 0.448 nan 8.370 nan 0.000 0.472 127 A N -0.119 122.889 122.820 0.312 0.000 1.969 127 A HA -0.204 4.113 4.320 -0.005 0.000 0.218 127 A C 2.077 179.978 177.584 0.528 0.000 1.169 127 A CA 0.825 53.083 52.037 0.370 0.000 0.635 127 A CB -0.759 18.456 19.000 0.359 0.000 0.810 127 A HN 0.240 nan 8.150 nan 0.000 0.445 128 Y N 0.132 120.586 120.300 0.256 0.000 2.114 128 Y HA -0.167 4.380 4.550 -0.005 0.000 0.284 128 Y C 2.051 178.120 175.900 0.282 0.000 1.143 128 Y CA 1.450 59.709 58.100 0.266 0.000 1.135 128 Y CB -0.833 37.705 38.460 0.129 0.000 0.980 128 Y HN 0.256 nan 8.280 nan 0.000 0.499 129 L N 1.217 122.552 121.223 0.185 0.000 2.012 129 L HA -0.268 4.069 4.340 -0.005 0.000 0.210 129 L C 1.973 178.907 176.870 0.106 0.000 1.073 129 L CA 2.134 56.992 54.840 0.030 0.000 0.748 129 L CB -1.238 40.829 42.059 0.012 0.000 0.891 129 L HN 0.186 nan 8.230 nan 0.000 0.431 130 N N -0.916 117.896 118.700 0.187 0.000 2.166 130 N HA -0.235 4.502 4.740 -0.005 0.000 0.186 130 N C 1.853 177.475 175.510 0.185 0.000 1.019 130 N CA 1.661 54.809 53.050 0.162 0.000 0.856 130 N CB -0.548 38.040 38.487 0.168 0.000 0.993 130 N HN 0.470 nan 8.380 nan 0.000 0.426 131 F N 1.662 121.702 119.950 0.151 0.000 2.186 131 F HA -0.045 4.479 4.527 -0.005 0.000 0.299 131 F C 2.175 178.021 175.800 0.077 0.000 1.090 131 F CA 1.187 59.255 58.000 0.114 0.000 1.307 131 F CB -0.236 38.910 39.000 0.243 0.000 1.019 131 F HN 0.018 nan 8.300 nan 0.000 0.489 132 A N 0.543 123.428 122.820 0.108 0.000 1.969 132 A HA -0.125 4.192 4.320 -0.005 0.000 0.218 132 A C 2.307 179.816 177.584 -0.125 0.000 1.169 132 A CA 1.337 53.334 52.037 -0.067 0.000 0.635 132 A CB -0.617 18.346 19.000 -0.062 0.000 0.810 132 A HN 0.438 nan 8.150 nan 0.000 0.445 133 R N -0.713 119.744 120.500 -0.071 0.000 2.096 133 R HA -0.052 4.285 4.340 -0.005 0.000 0.235 133 R C 2.228 178.466 176.300 -0.103 0.000 1.127 133 R CA 1.547 57.605 56.100 -0.070 0.000 0.968 133 R CB -0.178 30.105 30.300 -0.029 0.000 0.861 133 R HN 0.483 nan 8.270 nan 0.000 0.440 134 R N -0.162 120.253 120.500 -0.141 0.000 2.195 134 R HA 0.240 4.576 4.340 -0.005 0.000 0.197 134 R C 0.845 177.007 176.300 -0.231 0.000 0.990 134 R CA 0.299 56.310 56.100 -0.148 0.000 1.048 134 R CB 0.221 30.462 30.300 -0.098 0.000 0.997 134 R HN 0.043 nan 8.270 nan 0.000 0.502 135 A N 1.600 124.163 122.820 -0.429 0.000 2.366 135 A HA 0.207 4.524 4.320 -0.005 0.000 0.250 135 A C 0.727 178.112 177.584 -0.331 0.000 1.099 135 A CA -0.450 51.281 52.037 -0.510 0.000 0.794 135 A CB 0.098 18.429 19.000 -1.115 0.000 1.056 135 A HN 0.559 nan 8.150 nan 0.000 0.499 136 C N 1.098 120.227 119.300 -0.285 0.000 2.657 136 C HA 0.303 4.760 4.460 -0.005 0.000 0.404 136 C C 1.658 176.477 174.990 -0.285 0.000 1.291 136 C CA -0.271 58.599 59.018 -0.246 0.000 2.218 136 C CB -0.585 26.991 27.740 -0.274 0.000 2.687 136 C HN 1.029 nan 8.230 nan 0.000 0.634 137 W N 1.899 123.027 121.300 -0.287 0.000 2.321 137 W HA -0.171 4.485 4.660 -0.006 0.000 0.306 137 W C 1.523 177.804 176.519 -0.396 0.000 1.217 137 W CA 1.617 58.759 57.345 -0.339 0.000 1.257 137 W CB -1.198 28.070 29.460 -0.321 0.000 1.145 137 W HN 0.784 nan 8.180 nan 0.000 0.509 138 Q N 1.059 120.148 119.800 -1.185 0.000 2.050 138 Q HA -0.173 4.164 4.340 -0.005 0.000 0.202 138 Q C 2.222 177.849 176.000 -0.621 0.000 0.980 138 Q CA 2.569 57.628 55.803 -1.240 0.000 0.840 138 Q CB -0.603 26.963 28.738 -1.954 0.000 0.898 138 Q HN 0.445 nan 8.270 nan 0.000 0.424 139 E N 0.095 119.992 120.200 -0.504 0.000 2.077 139 E HA -0.185 4.162 4.350 -0.005 0.000 0.193 139 E C 1.955 178.613 176.600 0.096 0.000 0.989 139 E CA 0.942 57.274 56.400 -0.113 0.000 0.800 139 E CB -0.177 29.512 29.700 -0.019 0.000 0.746 139 E HN 0.400 nan 8.360 nan 0.000 0.452 140 A N 1.461 124.257 122.820 -0.040 0.000 1.898 140 A HA -0.081 4.236 4.320 -0.005 0.000 0.216 140 A C 2.405 180.081 177.584 0.154 0.000 1.181 140 A CA 1.570 53.673 52.037 0.111 0.000 0.620 140 A CB -0.643 18.290 19.000 -0.113 0.000 0.819 140 A HN 0.290 nan 8.150 nan 0.000 0.442 141 A N -1.078 121.709 122.820 -0.055 0.000 1.940 141 A HA -0.210 4.107 4.320 -0.005 0.000 0.219 141 A C 2.223 179.933 177.584 0.210 0.000 1.176 141 A CA 1.799 53.780 52.037 -0.093 0.000 0.631 141 A CB -1.225 17.462 19.000 -0.521 0.000 0.814 141 A HN 0.601 nan 8.150 nan 0.000 0.446 142 C N 0.164 119.547 119.300 0.138 0.000 2.468 142 C HA 0.007 4.464 4.460 -0.005 0.000 0.277 142 C C 3.100 178.228 174.990 0.230 0.000 1.400 142 C CA 0.908 60.032 59.018 0.177 0.000 1.770 142 C CB -1.218 26.607 27.740 0.141 0.000 1.905 142 C HN 0.796 nan 8.230 nan 0.000 0.519 143 S N 1.506 117.398 115.700 0.319 0.000 2.507 143 S HA -0.119 4.348 4.470 -0.005 0.000 0.235 143 S C 1.651 176.433 174.600 0.303 0.000 0.988 143 S CA 1.337 59.735 58.200 0.330 0.000 0.944 143 S CB -0.639 62.865 63.200 0.508 0.000 0.762 143 S HN 0.768 nan 8.310 nan 0.000 0.526 144 S N 1.775 117.688 115.700 0.356 0.000 2.481 144 S HA 0.141 4.608 4.470 -0.005 0.000 0.231 144 S C 1.525 176.212 174.600 0.145 0.000 0.996 144 S CA 0.303 58.689 58.200 0.310 0.000 0.942 144 S CB -0.843 62.568 63.200 0.352 0.000 0.768 144 S HN 0.550 nan 8.310 nan 0.000 0.520 145 L N 2.484 123.761 121.223 0.090 0.000 2.633 145 L HA -0.014 4.323 4.340 -0.005 0.000 0.235 145 L C 2.539 179.276 176.870 -0.222 0.000 1.163 145 L CA 1.076 55.884 54.840 -0.053 0.000 0.859 145 L CB -1.021 41.010 42.059 -0.047 0.000 0.973 145 L HN 0.573 nan 8.230 nan 0.000 0.451 146 T N -4.315 110.179 114.554 -0.100 0.000 3.077 146 T HA -0.173 4.174 4.350 -0.005 0.000 0.269 146 T C 1.403 175.942 174.700 -0.269 0.000 1.146 146 T CA 0.718 62.731 62.100 -0.145 0.000 1.091 146 T CB -0.200 68.794 68.868 0.209 0.000 0.892 146 T HN 0.414 nan 8.240 nan 0.000 0.533 147 E N 0.807 120.919 120.200 -0.146 0.000 2.265 147 E HA -0.011 4.336 4.350 -0.005 0.000 0.196 147 E C 1.861 178.304 176.600 -0.263 0.000 0.996 147 E CA 0.565 56.916 56.400 -0.080 0.000 0.832 147 E CB -0.427 29.273 29.700 0.001 0.000 0.756 147 E HN 0.562 nan 8.360 nan 0.000 0.491 148 L N -0.410 120.468 121.223 -0.576 0.000 2.189 148 L HA -0.196 4.141 4.340 -0.005 0.000 0.214 148 L C 1.602 178.126 176.870 -0.576 0.000 1.097 148 L CA 1.322 55.748 54.840 -0.689 0.000 0.764 148 L CB -0.260 41.153 42.059 -1.077 0.000 0.900 148 L HN 0.185 nan 8.230 nan 0.000 0.436 149 F N -2.182 117.579 119.950 -0.315 0.000 2.678 149 F HA 0.260 4.784 4.527 -0.005 0.000 0.305 149 F C 2.170 177.806 175.800 -0.273 0.000 1.090 149 F CA 0.076 57.777 58.000 -0.499 0.000 1.272 149 F CB -0.186 38.074 39.000 -1.234 0.000 1.060 149 F HN -0.076 nan 8.300 nan 0.000 0.576 150 A N 1.304 124.149 122.820 0.041 0.000 1.874 150 A HA 0.046 4.362 4.320 -0.005 0.000 0.214 150 A C -0.392 177.384 177.584 0.320 0.000 1.189 150 A CA 0.970 53.181 52.037 0.290 0.000 0.615 150 A CB -1.693 17.530 19.000 0.373 0.000 0.830 150 A HN 0.110 nan 8.150 nan 0.000 0.443 151 P HA -0.236 nan 4.420 nan 0.000 0.217 151 P C 1.649 179.019 177.300 0.117 0.000 1.151 151 P CA 1.765 64.971 63.100 0.176 0.000 0.849 151 P CB -0.067 31.672 31.700 0.065 0.000 0.787 152 Q N -0.748 119.099 119.800 0.079 0.000 2.079 152 Q HA -0.143 4.194 4.340 -0.005 0.000 0.200 152 Q C 2.138 178.120 176.000 -0.030 0.000 0.974 152 Q CA 1.155 56.973 55.803 0.026 0.000 0.840 152 Q CB -0.577 28.178 28.738 0.028 0.000 0.898 152 Q HN 0.198 nan 8.270 nan 0.000 0.430 153 I N 0.260 120.810 120.570 -0.033 0.000 2.315 153 I HA -0.297 3.869 4.170 -0.005 0.000 0.248 153 I C 1.976 177.914 176.117 -0.299 0.000 1.117 153 I CA 1.030 62.197 61.300 -0.222 0.000 1.404 153 I CB -0.077 37.754 38.000 -0.281 0.000 1.071 153 I HN 0.358 nan 8.210 nan 0.000 0.419 154 H N -0.354 118.637 119.070 -0.131 0.000 2.357 154 H HA -0.182 4.371 4.556 -0.005 0.000 0.301 154 H C 2.063 177.256 175.328 -0.225 0.000 1.082 154 H CA 1.577 57.488 56.048 -0.228 0.000 1.342 154 H CB -0.208 29.537 29.762 -0.028 0.000 1.389 154 H HN 0.361 nan 8.280 nan 0.000 0.511 155 Q N 1.265 121.068 119.800 0.005 0.000 2.124 155 Q HA -0.129 4.208 4.340 -0.005 0.000 0.202 155 Q C 2.531 178.472 176.000 -0.098 0.000 0.977 155 Q CA 1.904 57.682 55.803 -0.041 0.000 0.850 155 Q CB -0.181 28.545 28.738 -0.020 0.000 0.901 155 Q HN 0.440 nan 8.270 nan 0.000 0.429 156 S N -0.482 115.136 115.700 -0.138 0.000 2.382 156 S HA -0.202 4.264 4.470 -0.005 0.000 0.228 156 S C 1.894 176.410 174.600 -0.140 0.000 1.027 156 S CA 1.122 59.230 58.200 -0.152 0.000 0.991 156 S CB -0.314 62.721 63.200 -0.276 0.000 0.823 156 S HN 0.437 nan 8.310 nan 0.000 0.469 157 R N 0.837 121.113 120.500 -0.373 0.000 2.062 157 R HA 0.216 4.553 4.340 -0.005 0.000 0.229 157 R C 2.484 178.520 176.300 -0.439 0.000 1.128 157 R CA 1.394 57.025 56.100 -0.782 0.000 0.960 157 R CB -0.690 28.688 30.300 -1.537 0.000 0.855 157 R HN 0.375 nan 8.270 nan 0.000 0.432 158 L N 0.858 121.925 121.223 -0.261 0.000 2.079 158 L HA -0.215 4.122 4.340 -0.005 0.000 0.210 158 L C 1.487 178.247 176.870 -0.182 0.000 1.081 158 L CA 1.124 55.850 54.840 -0.189 0.000 0.752 158 L CB -0.349 41.650 42.059 -0.099 0.000 0.896 158 L HN 0.172 nan 8.230 nan 0.000 0.433 159 D N -1.217 119.122 120.400 -0.102 0.000 2.234 159 D HA -0.094 4.543 4.640 -0.005 0.000 0.205 159 D C 2.269 178.544 176.300 -0.041 0.000 0.962 159 D CA 1.478 55.443 54.000 -0.059 0.000 0.855 159 D CB 0.221 41.018 40.800 -0.005 0.000 0.951 159 D HN 0.353 nan 8.370 nan 0.000 0.500 160 S N -1.536 114.189 115.700 0.042 0.000 2.564 160 S HA -0.000 4.466 4.470 -0.005 0.000 0.231 160 S C 1.696 176.355 174.600 0.099 0.000 1.067 160 S CA -0.433 57.785 58.200 0.030 0.000 0.908 160 S CB -0.383 62.922 63.200 0.175 0.000 0.809 160 S HN 0.078 nan 8.310 nan 0.000 0.491 161 W N 2.937 124.236 121.300 -0.001 0.000 2.381 161 W HA 0.267 4.923 4.660 -0.006 0.000 0.301 161 W C -1.174 175.349 176.519 0.007 0.000 1.205 161 W CA 0.473 57.903 57.345 0.142 0.000 1.285 161 W CB -2.099 27.593 29.460 0.388 0.000 1.133 161 W HN 0.340 nan 8.180 nan 0.000 0.521 162 P HA -0.245 nan 4.420 nan 0.000 0.216 162 P C 1.663 178.910 177.300 -0.088 0.000 1.153 162 P CA 2.359 65.468 63.100 0.014 0.000 0.858 162 P CB -0.204 31.422 31.700 -0.123 0.000 0.789 163 Q N -1.464 118.214 119.800 -0.204 0.000 2.079 163 Q HA -0.203 4.134 4.340 -0.005 0.000 0.200 163 Q C 1.903 177.721 176.000 -0.303 0.000 0.974 163 Q CA 1.333 56.967 55.803 -0.281 0.000 0.840 163 Q CB -0.259 28.239 28.738 -0.399 0.000 0.898 163 Q HN 0.351 nan 8.270 nan 0.000 0.430 164 H N -1.476 117.373 119.070 -0.369 0.000 2.448 164 H HA 0.003 4.556 4.556 -0.006 0.000 0.292 164 H C 0.041 174.917 175.328 -0.754 0.000 1.035 164 H CA 0.833 56.469 56.048 -0.687 0.000 1.349 164 H CB 0.209 29.269 29.762 -1.170 0.000 1.425 164 H HN 0.288 nan 8.280 nan 0.000 0.539 165 Y N 0.621 120.834 120.300 -0.145 0.000 2.511 165 Y HA 0.254 4.802 4.550 -0.004 0.000 0.356 165 Y C -1.862 173.647 175.900 -0.651 0.000 1.002 165 Y CA -1.934 55.820 58.100 -0.575 0.000 1.127 165 Y CB 1.275 39.176 38.460 -0.932 0.000 1.137 165 Y HN 0.035 nan 8.280 nan 0.000 0.652 166 P HA -0.121 nan 4.420 nan 0.000 0.237 166 P C 1.027 178.333 177.300 0.009 0.000 1.178 166 P CA 1.029 64.097 63.100 -0.054 0.000 0.766 166 P CB -0.002 31.712 31.700 0.024 0.000 0.876 167 W N -0.262 121.101 121.300 0.105 0.000 2.595 167 W HA 0.151 4.806 4.660 -0.008 0.000 0.257 167 W C 0.413 176.966 176.519 0.058 0.000 1.267 167 W CA -0.412 56.972 57.345 0.065 0.000 1.300 167 W CB -1.344 28.139 29.460 0.038 0.000 1.120 167 W HN -0.189 nan 8.180 nan 0.000 0.618 168 I N 3.389 123.781 120.570 -0.298 0.000 2.517 168 I HA 0.020 4.187 4.170 -0.005 0.000 0.285 168 I C 0.778 176.876 176.117 -0.032 0.000 1.106 168 I CA 0.249 61.421 61.300 -0.213 0.000 1.402 168 I CB 0.355 38.110 38.000 -0.408 0.000 1.399 168 I HN -0.283 nan 8.210 nan 0.000 0.535 169 K N 4.940 125.331 120.400 -0.014 0.000 2.382 169 K HA -0.039 4.278 4.320 -0.005 0.000 0.275 169 K C 1.001 177.617 176.600 0.026 0.000 1.009 169 K CA -0.126 56.176 56.287 0.025 0.000 0.970 169 K CB 0.876 33.386 32.500 0.016 0.000 0.934 169 K HN 0.463 nan 8.250 nan 0.000 0.479 170 E N 2.907 123.191 120.200 0.140 0.000 2.114 170 E HA -0.268 4.079 4.350 -0.005 0.000 0.199 170 E C 1.485 178.210 176.600 0.209 0.000 1.008 170 E CA 2.052 58.609 56.400 0.262 0.000 0.810 170 E CB 0.114 29.918 29.700 0.173 0.000 0.739 170 E HN 0.638 nan 8.360 nan 0.000 0.456 171 E N -0.711 119.537 120.200 0.080 0.000 2.347 171 E HA -0.073 4.274 4.350 -0.005 0.000 0.196 171 E C 1.985 178.586 176.600 0.001 0.000 1.008 171 E CA 0.981 57.418 56.400 0.062 0.000 0.852 171 E CB -0.458 29.251 29.700 0.015 0.000 0.783 171 E HN 0.340 nan 8.360 nan 0.000 0.505 172 G N 0.369 109.083 108.800 -0.145 0.000 2.498 172 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.219 172 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.219 172 G C 0.910 175.576 174.900 -0.390 0.000 1.119 172 G CA 0.300 45.215 45.100 -0.309 0.000 0.766 172 G HN 0.311 nan 8.290 nan 0.000 0.552 173 Y N -1.170 119.124 120.300 -0.011 0.000 2.546 173 Y HA 0.179 4.725 4.550 -0.006 0.000 0.287 173 Y C 2.096 177.994 175.900 -0.003 0.000 1.158 173 Y CA -0.410 57.678 58.100 -0.020 0.000 1.307 173 Y CB -0.115 38.388 38.460 0.071 0.000 1.036 173 Y HN 0.216 nan 8.280 nan 0.000 0.532 174 F N -0.000 119.963 119.950 0.022 0.000 2.065 174 F HA -0.377 4.147 4.527 -0.006 0.000 0.298 174 F C 2.380 178.186 175.800 0.011 0.000 1.112 174 F CA 1.742 59.758 58.000 0.027 0.000 1.212 174 F CB -0.754 38.257 39.000 0.017 0.000 0.975 174 F HN 0.153 nan 8.300 nan 0.000 0.476 175 Y N 0.100 120.407 120.300 0.011 0.000 2.097 175 Y HA -0.284 4.262 4.550 -0.006 0.000 0.282 175 Y C 2.209 178.094 175.900 -0.026 0.000 1.152 175 Y CA 2.056 60.148 58.100 -0.013 0.000 1.136 175 Y CB -1.052 37.426 38.460 0.030 0.000 0.975 175 Y HN 0.157 nan 8.280 nan 0.000 0.498 176 F N -0.319 119.672 119.950 0.069 0.000 2.161 176 F HA -0.264 4.260 4.527 -0.005 0.000 0.300 176 F C 2.755 178.397 175.800 -0.263 0.000 1.089 176 F CA 1.313 59.299 58.000 -0.024 0.000 1.282 176 F CB -0.391 38.714 39.000 0.176 0.000 1.010 176 F HN -0.036 nan 8.300 nan 0.000 0.485 177 R N 0.850 121.314 120.500 -0.059 0.000 2.075 177 R HA -0.150 4.186 4.340 -0.005 0.000 0.232 177 R C 2.483 178.583 176.300 -0.333 0.000 1.126 177 R CA 1.560 57.557 56.100 -0.170 0.000 0.963 177 R CB -0.292 29.909 30.300 -0.165 0.000 0.858 177 R HN 0.302 nan 8.270 nan 0.000 0.435 178 S N 0.160 115.552 115.700 -0.514 0.000 2.399 178 S HA -0.084 4.383 4.470 -0.005 0.000 0.231 178 S C 1.778 176.122 174.600 -0.427 0.000 1.022 178 S CA 0.594 58.480 58.200 -0.523 0.000 0.983 178 S CB -0.156 62.679 63.200 -0.607 0.000 0.803 178 S HN 0.251 nan 8.310 nan 0.000 0.480 179 R N 1.216 121.393 120.500 -0.538 0.000 2.236 179 R HA 0.296 4.633 4.340 -0.005 0.000 0.208 179 R C 2.163 178.278 176.300 -0.308 0.000 1.036 179 R CA 0.386 56.190 56.100 -0.494 0.000 1.001 179 R CB -1.209 28.613 30.300 -0.797 0.000 0.896 179 R HN 0.483 nan 8.270 nan 0.000 0.464 180 L N 0.829 121.899 121.223 -0.256 0.000 2.081 180 L HA -0.250 4.087 4.340 -0.005 0.000 0.212 180 L C 2.372 179.177 176.870 -0.108 0.000 1.080 180 L CA 2.035 56.796 54.840 -0.132 0.000 0.754 180 L CB -0.561 41.436 42.059 -0.104 0.000 0.893 180 L HN 0.265 nan 8.230 nan 0.000 0.433 181 S N -1.641 113.979 115.700 -0.133 0.000 2.452 181 S HA -0.081 4.386 4.470 -0.005 0.000 0.225 181 S C 1.834 176.372 174.600 -0.103 0.000 1.057 181 S CA -0.103 58.035 58.200 -0.104 0.000 0.949 181 S CB -0.237 62.902 63.200 -0.101 0.000 0.836 181 S HN 0.364 nan 8.310 nan 0.000 0.518 182 Q N 1.597 121.315 119.800 -0.137 0.000 2.112 182 Q HA -0.049 4.287 4.340 -0.005 0.000 0.206 182 Q C 2.503 178.449 176.000 -0.091 0.000 0.987 182 Q CA 1.646 57.374 55.803 -0.125 0.000 0.858 182 Q CB -0.615 28.023 28.738 -0.166 0.000 0.905 182 Q HN 0.774 nan 8.270 nan 0.000 0.420 183 A N 1.116 123.888 122.820 -0.080 0.000 1.972 183 A HA -0.194 4.123 4.320 -0.005 0.000 0.219 183 A C 1.770 179.332 177.584 -0.037 0.000 1.169 183 A CA 1.397 53.416 52.037 -0.029 0.000 0.635 183 A CB -0.318 18.693 19.000 0.019 0.000 0.810 183 A HN 0.276 nan 8.150 nan 0.000 0.446 184 N N -0.253 118.421 118.700 -0.045 0.000 2.135 184 N HA -0.142 4.595 4.740 -0.005 0.000 0.186 184 N C 1.923 177.415 175.510 -0.030 0.000 1.027 184 N CA 1.477 54.505 53.050 -0.037 0.000 0.849 184 N CB -0.487 37.978 38.487 -0.036 0.000 1.002 184 N HN 0.707 nan 8.380 nan 0.000 0.425 185 R N 1.417 121.894 120.500 -0.039 0.000 2.112 185 R HA -0.173 4.164 4.340 -0.005 0.000 0.242 185 R C 1.147 177.437 176.300 -0.016 0.000 1.137 185 R CA 2.155 58.237 56.100 -0.031 0.000 0.944 185 R CB -0.405 29.866 30.300 -0.050 0.000 0.857 185 R HN 0.013 nan 8.270 nan 0.000 0.435 186 D N -0.068 120.307 120.400 -0.042 0.000 2.133 186 D HA -0.166 4.471 4.640 -0.005 0.000 0.192 186 D C 1.890 178.196 176.300 0.010 0.000 1.001 186 D CA 1.609 55.577 54.000 -0.054 0.000 0.844 186 D CB -0.237 40.515 40.800 -0.080 0.000 0.944 186 D HN 0.180 nan 8.370 nan 0.000 0.447 187 V N 0.490 120.406 119.914 0.003 0.000 2.951 187 V HA -0.115 4.002 4.120 -0.005 0.000 0.255 187 V C 2.025 178.146 176.094 0.046 0.000 1.088 187 V CA 1.082 63.385 62.300 0.005 0.000 1.109 187 V CB -0.134 31.659 31.823 -0.050 0.000 0.724 187 V HN 0.171 nan 8.190 nan 0.000 0.471 188 E N -0.505 119.728 120.200 0.057 0.000 2.038 188 E HA -0.297 4.049 4.350 -0.005 0.000 0.195 188 E C 2.083 178.784 176.600 0.169 0.000 1.000 188 E CA 1.874 58.323 56.400 0.082 0.000 0.803 188 E CB -0.285 29.447 29.700 0.054 0.000 0.750 188 E HN 0.740 nan 8.360 nan 0.000 0.448 189 H N -0.459 118.652 119.070 0.068 0.000 2.321 189 H HA -0.085 4.467 4.556 -0.005 0.000 0.300 189 H C 2.234 177.677 175.328 0.191 0.000 1.087 189 H CA 0.961 57.089 56.048 0.134 0.000 1.319 189 H CB -0.023 29.826 29.762 0.146 0.000 1.379 189 H HN 0.206 nan 8.280 nan 0.000 0.501 190 G N 0.881 109.793 108.800 0.186 0.000 2.421 190 G HA2 -0.231 3.725 3.960 -0.005 0.000 0.216 190 G HA3 -0.231 3.725 3.960 -0.005 0.000 0.216 190 G C 1.814 176.787 174.900 0.121 0.000 1.171 190 G CA 0.713 45.897 45.100 0.141 0.000 0.775 190 G HN 0.303 nan 8.290 nan 0.000 0.543 191 L N 0.644 121.927 121.223 0.101 0.000 2.012 191 L HA -0.116 4.220 4.340 -0.005 0.000 0.210 191 L C 3.464 180.413 176.870 0.133 0.000 1.073 191 L CA 1.117 56.010 54.840 0.088 0.000 0.748 191 L CB -0.465 41.626 42.059 0.053 0.000 0.891 191 L HN 0.326 nan 8.230 nan 0.000 0.431 192 A N 0.089 123.005 122.820 0.159 0.000 1.917 192 A HA -0.218 4.099 4.320 -0.005 0.000 0.219 192 A C 2.236 179.934 177.584 0.190 0.000 1.182 192 A CA 1.676 53.821 52.037 0.180 0.000 0.633 192 A CB -0.764 18.369 19.000 0.221 0.000 0.819 192 A HN 0.382 nan 8.150 nan 0.000 0.448 193 L N -1.029 120.307 121.223 0.188 0.000 2.046 193 L HA -0.186 4.151 4.340 -0.005 0.000 0.208 193 L C 3.125 180.095 176.870 0.167 0.000 1.077 193 L CA 1.078 56.013 54.840 0.157 0.000 0.747 193 L CB -0.572 41.537 42.059 0.085 0.000 0.896 193 L HN 0.446 nan 8.230 nan 0.000 0.432 194 A N 0.016 122.949 122.820 0.188 0.000 1.933 194 A HA -0.218 4.098 4.320 -0.005 0.000 0.218 194 A C 2.316 180.102 177.584 0.335 0.000 1.175 194 A CA 1.705 53.913 52.037 0.285 0.000 0.628 194 A CB -0.313 18.846 19.000 0.265 0.000 0.814 194 A HN 0.314 nan 8.150 nan 0.000 0.444 195 K N -0.585 119.975 120.400 0.268 0.000 2.155 195 K HA 0.087 4.404 4.320 -0.005 0.000 0.203 195 K C 2.214 178.901 176.600 0.145 0.000 1.052 195 K CA 0.901 57.336 56.287 0.245 0.000 0.948 195 K CB -0.193 32.421 32.500 0.191 0.000 0.728 195 K HN 0.432 nan 8.250 nan 0.000 0.448 196 A N 0.144 123.050 122.820 0.144 0.000 1.930 196 A HA -0.142 4.175 4.320 -0.005 0.000 0.215 196 A C 1.960 179.599 177.584 0.090 0.000 1.176 196 A CA 0.986 53.088 52.037 0.109 0.000 0.632 196 A CB -0.438 18.641 19.000 0.133 0.000 0.819 196 A HN 0.390 nan 8.150 nan 0.000 0.445 197 Y N -0.173 120.116 120.300 -0.019 0.000 2.301 197 Y HA 0.014 4.561 4.550 -0.006 0.000 0.295 197 Y C 1.089 176.932 175.900 -0.096 0.000 1.119 197 Y CA 0.254 58.306 58.100 -0.081 0.000 1.162 197 Y CB -0.262 38.114 38.460 -0.140 0.000 1.046 197 Y HN 0.224 nan 8.280 nan 0.000 0.538 198 C N 3.580 122.776 119.300 -0.173 0.000 2.861 198 C HA 0.161 4.618 4.460 -0.005 0.000 0.542 198 C C 0.626 175.357 174.990 -0.433 0.000 1.074 198 C CA -0.063 58.727 59.018 -0.381 0.000 1.232 198 C CB -2.069 25.466 27.740 -0.340 0.000 1.433 198 C HN 0.559 nan 8.230 nan 0.000 0.606 199 D N -0.033 120.156 120.400 -0.352 0.000 2.368 199 D HA 0.052 4.689 4.640 -0.005 0.000 0.218 199 D C 0.582 176.747 176.300 -0.224 0.000 1.112 199 D CA 0.166 54.020 54.000 -0.244 0.000 0.834 199 D CB 0.043 40.743 40.800 -0.166 0.000 0.953 199 D HN 0.547 nan 8.370 nan 0.000 0.505 200 S N -1.847 113.694 115.700 -0.265 0.000 2.704 200 S HA 0.715 5.182 4.470 -0.005 0.000 0.296 200 S C 1.074 175.547 174.600 -0.211 0.000 1.138 200 S CA -0.367 57.713 58.200 -0.200 0.000 0.875 200 S CB 1.573 64.670 63.200 -0.171 0.000 1.151 200 S HN 0.006 nan 8.310 nan 0.000 0.500 201 A N 0.761 123.495 122.820 -0.142 0.000 1.898 201 A HA 0.014 4.331 4.320 -0.005 0.000 0.216 201 A C 2.006 179.532 177.584 -0.096 0.000 1.181 201 A CA 1.214 53.184 52.037 -0.110 0.000 0.620 201 A CB -1.006 17.956 19.000 -0.062 0.000 0.819 201 A HN 0.838 nan 8.150 nan 0.000 0.442 202 E N 0.524 120.670 120.200 -0.089 0.000 2.070 202 E HA -0.207 4.140 4.350 -0.005 0.000 0.197 202 E C 1.916 178.469 176.600 -0.078 0.000 1.004 202 E CA 1.453 57.812 56.400 -0.067 0.000 0.805 202 E CB -0.319 29.342 29.700 -0.065 0.000 0.744 202 E HN 0.632 nan 8.360 nan 0.000 0.451 203 K N 0.521 120.835 120.400 -0.144 0.000 2.103 203 K HA -0.080 4.237 4.320 -0.005 0.000 0.204 203 K C 2.310 178.834 176.600 -0.128 0.000 1.052 203 K CA 0.719 56.910 56.287 -0.160 0.000 0.945 203 K CB -0.085 32.219 32.500 -0.327 0.000 0.722 203 K HN 0.171 nan 8.250 nan 0.000 0.443 204 Q N 0.593 120.251 119.800 -0.238 0.000 2.084 204 Q HA -0.099 4.238 4.340 -0.005 0.000 0.202 204 Q C 1.826 177.888 176.000 0.104 0.000 0.978 204 Q CA 1.072 56.728 55.803 -0.245 0.000 0.844 204 Q CB -0.052 28.378 28.738 -0.513 0.000 0.898 204 Q HN 0.287 nan 8.270 nan 0.000 0.426 205 N N 0.607 119.338 118.700 0.051 0.000 2.188 205 N HA -0.141 4.596 4.740 -0.005 0.000 0.184 205 N C 1.646 177.210 175.510 0.090 0.000 1.018 205 N CA 0.918 54.023 53.050 0.091 0.000 0.858 205 N CB -0.195 38.327 38.487 0.059 0.000 0.989 205 N HN 0.203 nan 8.380 nan 0.000 0.426 206 R N 0.271 120.811 120.500 0.068 0.000 2.092 206 R HA -0.037 4.300 4.340 -0.005 0.000 0.231 206 R C 2.054 178.429 176.300 0.125 0.000 1.119 206 R CA 1.011 57.157 56.100 0.076 0.000 0.970 206 R CB -0.112 30.226 30.300 0.062 0.000 0.864 206 R HN 0.021 nan 8.270 nan 0.000 0.440 207 M N 0.680 120.390 119.600 0.183 0.000 2.117 207 M HA -0.080 4.397 4.480 -0.005 0.000 0.262 207 M C 1.750 178.175 176.300 0.208 0.000 1.065 207 M CA 1.581 57.031 55.300 0.250 0.000 1.114 207 M CB -0.221 32.625 32.600 0.410 0.000 1.361 207 M HN 0.218 nan 8.290 nan 0.000 0.408 208 L N -0.595 120.751 121.223 0.205 0.000 2.093 208 L HA -0.174 4.163 4.340 -0.005 0.000 0.208 208 L C 2.340 179.260 176.870 0.082 0.000 1.085 208 L CA 1.481 56.409 54.840 0.147 0.000 0.755 208 L CB -0.672 41.481 42.059 0.156 0.000 0.904 208 L HN 0.318 nan 8.230 nan 0.000 0.435 209 E N 0.643 120.879 120.200 0.060 0.000 2.152 209 E HA -0.166 4.181 4.350 -0.005 0.000 0.192 209 E C 2.071 178.694 176.600 0.039 0.000 0.983 209 E CA 1.005 57.412 56.400 0.013 0.000 0.818 209 E CB -0.070 29.628 29.700 -0.004 0.000 0.758 209 E HN 0.411 nan 8.360 nan 0.000 0.467 210 I N -0.154 120.458 120.570 0.070 0.000 2.202 210 I HA -0.206 3.961 4.170 -0.005 0.000 0.242 210 I C 2.054 178.244 176.117 0.122 0.000 1.091 210 I CA 0.491 61.833 61.300 0.070 0.000 1.368 210 I CB -0.153 37.928 38.000 0.134 0.000 1.058 210 I HN 0.216 nan 8.210 nan 0.000 0.410 211 L N 0.535 121.827 121.223 0.115 0.000 2.083 211 L HA -0.248 4.089 4.340 -0.005 0.000 0.209 211 L C 2.451 179.366 176.870 0.076 0.000 1.083 211 L CA 1.790 56.692 54.840 0.104 0.000 0.752 211 L CB -0.692 41.440 42.059 0.121 0.000 0.899 211 L HN 0.221 nan 8.230 nan 0.000 0.433 212 Q N -1.064 118.769 119.800 0.055 0.000 2.050 212 Q HA -0.262 4.075 4.340 -0.005 0.000 0.202 212 Q C 2.156 178.150 176.000 -0.010 0.000 0.980 212 Q CA 2.082 57.882 55.803 -0.005 0.000 0.840 212 Q CB -0.669 28.025 28.738 -0.074 0.000 0.898 212 Q HN 0.520 nan 8.270 nan 0.000 0.424 213 F N 1.113 120.985 119.950 -0.131 0.000 2.091 213 F HA -0.252 4.272 4.527 -0.005 0.000 0.299 213 F C 1.973 177.677 175.800 -0.160 0.000 1.103 213 F CA 2.198 60.100 58.000 -0.163 0.000 1.228 213 F CB -0.460 38.389 39.000 -0.251 0.000 0.984 213 F HN 0.092 nan 8.300 nan 0.000 0.477 214 K N 0.795 120.945 120.400 -0.417 0.000 2.063 214 K HA -0.147 4.170 4.320 -0.005 0.000 0.208 214 K C 1.984 178.384 176.600 -0.334 0.000 1.048 214 K CA 2.056 58.022 56.287 -0.534 0.000 0.928 214 K CB -0.752 31.581 32.500 -0.277 0.000 0.713 214 K HN 0.506 nan 8.250 nan 0.000 0.442 215 L N 0.563 121.712 121.223 -0.123 0.000 2.093 215 L HA -0.182 4.155 4.340 -0.005 0.000 0.208 215 L C 1.755 178.615 176.870 -0.017 0.000 1.085 215 L CA 1.393 56.236 54.840 0.005 0.000 0.755 215 L CB -0.461 41.662 42.059 0.107 0.000 0.904 215 L HN 0.215 nan 8.230 nan 0.000 0.435 216 D N 0.090 120.435 120.400 -0.091 0.000 2.178 216 D HA -0.151 4.486 4.640 -0.005 0.000 0.201 216 D C 2.246 178.506 176.300 -0.067 0.000 0.980 216 D CA 1.148 55.116 54.000 -0.055 0.000 0.842 216 D CB -0.084 40.672 40.800 -0.073 0.000 0.948 216 D HN 0.302 nan 8.370 nan 0.000 0.472 217 I N 0.461 120.885 120.570 -0.242 0.000 2.127 217 I HA -0.258 3.909 4.170 -0.005 0.000 0.241 217 I C 2.316 178.317 176.117 -0.193 0.000 1.075 217 I CA 0.888 62.039 61.300 -0.249 0.000 1.334 217 I CB -0.097 37.648 38.000 -0.427 0.000 1.040 217 I HN -0.028 nan 8.210 nan 0.000 0.405 218 L N -0.908 120.165 121.223 -0.251 0.000 2.093 218 L HA -0.237 4.099 4.340 -0.005 0.000 0.208 218 L C 2.431 179.223 176.870 -0.129 0.000 1.085 218 L CA 1.126 55.756 54.840 -0.349 0.000 0.755 218 L CB -0.622 41.066 42.059 -0.619 0.000 0.904 218 L HN 0.526 nan 8.230 nan 0.000 0.435 219 W N 0.758 121.986 121.300 -0.119 0.000 2.418 219 W HA -0.116 4.540 4.660 -0.006 0.000 0.292 219 W C 2.466 178.995 176.519 0.016 0.000 1.213 219 W CA 1.576 58.947 57.345 0.043 0.000 1.283 219 W CB -0.013 29.505 29.460 0.095 0.000 1.119 219 W HN 0.136 nan 8.180 nan 0.000 0.542 220 S N 0.715 116.530 115.700 0.192 0.000 2.428 220 S HA -0.172 4.295 4.470 -0.005 0.000 0.230 220 S C 1.869 176.448 174.600 -0.035 0.000 1.014 220 S CA 1.316 59.579 58.200 0.106 0.000 0.957 220 S CB -0.436 62.815 63.200 0.085 0.000 0.784 220 S HN 0.225 nan 8.310 nan 0.000 0.499 221 M N 0.917 120.449 119.600 -0.112 0.000 2.108 221 M HA -0.059 4.418 4.480 -0.005 0.000 0.261 221 M C 1.884 178.026 176.300 -0.262 0.000 1.066 221 M CA 1.460 56.649 55.300 -0.185 0.000 1.107 221 M CB -0.667 31.793 32.600 -0.232 0.000 1.356 221 M HN 0.286 nan 8.290 nan 0.000 0.406 222 L N -0.506 120.494 121.223 -0.371 0.000 2.240 222 L HA -0.159 4.178 4.340 -0.005 0.000 0.211 222 L C 1.865 178.439 176.870 -0.494 0.000 1.106 222 L CA 0.528 54.980 54.840 -0.647 0.000 0.793 222 L CB -0.664 40.720 42.059 -1.124 0.000 0.927 222 L HN 0.245 nan 8.230 nan 0.000 0.446 223 D N 0.690 120.968 120.400 -0.204 0.000 2.097 223 D HA -0.174 4.463 4.640 -0.005 0.000 0.195 223 D C 2.247 178.524 176.300 -0.038 0.000 0.989 223 D CA 1.573 55.597 54.000 0.040 0.000 0.827 223 D CB 0.028 40.915 40.800 0.146 0.000 0.966 223 D HN 0.282 nan 8.370 nan 0.000 0.456 224 A N 0.574 123.330 122.820 -0.107 0.000 1.902 224 A HA -0.167 4.150 4.320 -0.005 0.000 0.217 224 A C 2.274 179.737 177.584 -0.202 0.000 1.181 224 A CA 1.405 53.347 52.037 -0.158 0.000 0.623 224 A CB -0.538 18.344 19.000 -0.197 0.000 0.818 224 A HN 0.174 nan 8.150 nan 0.000 0.443 225 M N -1.065 118.398 119.600 -0.227 0.000 2.229 225 M HA -0.105 4.372 4.480 -0.005 0.000 0.264 225 M C 2.213 178.552 176.300 0.064 0.000 1.063 225 M CA 1.718 56.912 55.300 -0.176 0.000 1.114 225 M CB -0.603 31.710 32.600 -0.479 0.000 1.387 225 M HN 0.426 nan 8.290 nan 0.000 0.420 226 T N 0.716 115.326 114.554 0.094 0.000 2.652 226 T HA -0.137 4.210 4.350 -0.005 0.000 0.267 226 T C 1.864 176.632 174.700 0.113 0.000 1.039 226 T CA 1.243 63.510 62.100 0.279 0.000 1.153 226 T CB -0.094 68.929 68.868 0.259 0.000 0.863 226 T HN 0.266 nan 8.240 nan 0.000 0.428 227 M N 0.927 120.533 119.600 0.010 0.000 2.108 227 M HA -0.053 4.424 4.480 -0.005 0.000 0.261 227 M C 2.705 178.934 176.300 -0.118 0.000 1.066 227 M CA 1.606 56.875 55.300 -0.052 0.000 1.107 227 M CB -1.291 31.264 32.600 -0.074 0.000 1.356 227 M HN 0.334 nan 8.290 nan 0.000 0.406 228 A N -1.521 121.166 122.820 -0.222 0.000 1.874 228 A HA -0.099 4.218 4.320 -0.005 0.000 0.214 228 A C 1.677 179.086 177.584 -0.292 0.000 1.189 228 A CA 1.032 52.833 52.037 -0.393 0.000 0.615 228 A CB -0.642 17.875 19.000 -0.806 0.000 0.830 228 A HN 0.532 nan 8.150 nan 0.000 0.443 229 Y N -2.054 118.300 120.300 0.091 0.000 2.442 229 Y HA 0.440 4.986 4.550 -0.006 0.000 0.250 229 Y C 2.301 178.243 175.900 0.070 0.000 1.113 229 Y CA 0.266 58.432 58.100 0.109 0.000 1.273 229 Y CB 0.431 39.005 38.460 0.191 0.000 1.138 229 Y HN 0.331 nan 8.280 nan 0.000 0.522 230 A N -0.581 122.352 122.820 0.189 0.000 2.070 230 A HA 0.271 4.588 4.320 -0.005 0.000 0.202 230 A C 1.282 178.888 177.584 0.036 0.000 1.277 230 A CA 0.328 52.413 52.037 0.081 0.000 0.872 230 A CB -0.172 18.866 19.000 0.064 0.000 0.933 230 A HN 0.349 nan 8.150 nan 0.000 0.475 231 L N 0.080 121.314 121.223 0.019 0.000 2.769 231 L HA 0.123 4.459 4.340 -0.005 0.000 0.240 231 L C -0.164 176.661 176.870 -0.074 0.000 1.163 231 L CA -0.243 54.583 54.840 -0.023 0.000 0.962 231 L CB 0.266 42.310 42.059 -0.025 0.000 1.258 231 L HN 0.295 nan 8.230 nan 0.000 0.513 232 Q N 1.269 121.034 119.800 -0.059 0.000 2.423 232 Q HA -0.229 4.108 4.340 -0.005 0.000 0.332 232 Q C 0.055 175.915 176.000 -0.234 0.000 1.355 232 Q CA 0.871 56.624 55.803 -0.084 0.000 0.947 232 Q CB -1.795 26.916 28.738 -0.044 0.000 1.189 232 Q HN 0.543 nan 8.270 nan 0.000 0.418 233 R N -0.127 120.213 120.500 -0.266 0.000 2.711 233 R HA 0.206 4.543 4.340 -0.005 0.000 0.350 233 R C -2.192 174.006 176.300 -0.171 0.000 1.146 233 R CA -1.231 54.587 56.100 -0.470 0.000 1.190 233 R CB 1.417 31.500 30.300 -0.362 0.000 1.312 233 R HN 0.239 nan 8.270 nan 0.000 0.635 234 P HA 0.180 nan 4.420 nan 0.000 0.273 234 P C -2.620 174.724 177.300 0.074 0.000 1.250 234 P CA -1.387 61.687 63.100 -0.044 0.000 0.793 234 P CB -0.124 31.610 31.700 0.057 0.000 1.011 235 P HA -0.018 nan 4.420 nan 0.000 0.262 235 P C -0.570 176.697 177.300 -0.056 0.000 1.182 235 P CA 0.725 63.691 63.100 -0.223 0.000 0.761 235 P CB -0.593 30.970 31.700 -0.228 0.000 0.795 236 Y N -0.404 119.982 120.300 0.142 0.000 4.490 236 Y HA -0.313 4.234 4.550 -0.005 0.000 0.233 236 Y C 1.637 177.543 175.900 0.010 0.000 1.101 236 Y CA 0.763 58.891 58.100 0.046 0.000 2.010 236 Y CB -3.004 35.498 38.460 0.070 0.000 1.622 236 Y HN 0.650 nan 8.280 nan 0.000 0.675 237 H N -1.615 117.534 119.070 0.132 0.000 2.489 237 H HA -0.077 4.476 4.556 -0.005 0.000 0.293 237 H C 1.854 177.232 175.328 0.084 0.000 1.066 237 H CA 1.590 57.697 56.048 0.099 0.000 1.305 237 H CB -0.494 29.304 29.762 0.060 0.000 1.386 237 H HN 0.431 nan 8.280 nan 0.000 0.551 238 T N -2.500 111.771 114.554 -0.472 0.000 3.118 238 T HA 0.086 4.433 4.350 -0.005 0.000 0.260 238 T C 1.576 176.241 174.700 -0.058 0.000 1.139 238 T CA 0.661 62.624 62.100 -0.229 0.000 1.085 238 T CB -0.104 68.594 68.868 -0.282 0.000 0.934 238 T HN 0.282 nan 8.240 nan 0.000 0.518 239 V N 0.509 120.417 119.914 -0.009 0.000 3.090 239 V HA 0.283 4.400 4.120 -0.005 0.000 0.237 239 V C 0.831 176.939 176.094 0.024 0.000 1.209 239 V CA 0.892 63.201 62.300 0.016 0.000 1.209 239 V CB 0.653 32.493 31.823 0.028 0.000 0.971 239 V HN 0.693 nan 8.190 nan 0.000 0.477 240 T N -0.764 113.821 114.554 0.050 0.000 2.868 240 T HA 0.430 4.777 4.350 -0.005 0.000 0.306 240 T C -0.620 174.124 174.700 0.074 0.000 1.224 240 T CA -0.065 62.059 62.100 0.040 0.000 1.012 240 T CB 2.013 70.888 68.868 0.010 0.000 1.221 240 T HN 0.305 nan 8.240 nan 0.000 0.499 241 D N -0.872 119.562 120.400 0.057 0.000 2.402 241 D HA 0.168 4.805 4.640 -0.005 0.000 0.216 241 D C 0.090 176.417 176.300 0.044 0.000 1.128 241 D CA -0.418 53.629 54.000 0.077 0.000 0.833 241 D CB 0.144 40.989 40.800 0.074 0.000 0.971 241 D HN 0.359 nan 8.370 nan 0.000 0.503 242 K N 0.511 120.913 120.400 0.003 0.000 2.185 242 K HA 0.552 4.869 4.320 -0.005 0.000 0.271 242 K C 0.019 176.537 176.600 -0.138 0.000 1.013 242 K CA -0.697 55.553 56.287 -0.060 0.000 0.943 242 K CB 1.219 33.672 32.500 -0.079 0.000 0.998 242 K HN 0.137 nan 8.250 nan 0.000 0.468 243 A N 1.493 124.135 122.820 -0.298 0.000 2.451 243 A HA 0.340 4.657 4.320 -0.005 0.000 0.266 243 A C 0.517 177.661 177.584 -0.733 0.000 1.119 243 A CA 0.165 51.736 52.037 -0.776 0.000 0.786 243 A CB 0.015 18.454 19.000 -0.935 0.000 1.061 243 A HN 0.829 nan 8.150 nan 0.000 0.503 244 A N 2.898 125.350 122.820 -0.613 0.000 2.585 244 A HA 0.445 4.762 4.320 -0.005 0.000 0.266 244 A C 0.233 177.720 177.584 -0.163 0.000 1.178 244 A CA -0.383 51.457 52.037 -0.327 0.000 0.966 244 A CB -0.322 18.553 19.000 -0.208 0.000 1.170 244 A HN 1.072 nan 8.150 nan 0.000 0.558 245 W N 1.223 122.595 121.300 0.119 0.000 2.161 245 W HA 0.493 5.150 4.660 -0.005 0.000 0.344 245 W C 0.533 177.080 176.519 0.047 0.000 1.262 245 W CA -0.549 56.870 57.345 0.124 0.000 1.270 245 W CB -0.177 29.286 29.460 0.006 0.000 1.126 245 W HN 0.394 nan 8.180 nan 0.000 0.598 246 H N 0.299 119.531 119.070 0.270 0.000 2.897 246 H HA 0.128 4.681 4.556 -0.005 0.000 0.347 246 H C 0.368 175.818 175.328 0.204 0.000 1.068 246 H CA 0.929 57.075 56.048 0.162 0.000 1.426 246 H CB 0.954 30.798 29.762 0.137 0.000 1.410 246 H HN 0.681 nan 8.280 nan 0.000 0.597 247 T N 0.039 114.694 114.554 0.168 0.000 3.288 247 T HA 0.187 4.534 4.350 -0.005 0.000 0.293 247 T C -0.073 174.705 174.700 0.129 0.000 1.008 247 T CA -0.080 62.078 62.100 0.098 0.000 0.929 247 T CB -0.532 68.379 68.868 0.071 0.000 1.152 247 T HN 0.796 nan 8.240 nan 0.000 0.517 248 T N -0.283 114.410 114.554 0.231 0.000 2.886 248 T HA 0.548 4.895 4.350 -0.005 0.000 0.292 248 T C -0.503 174.342 174.700 0.242 0.000 1.012 248 T CA -1.088 61.131 62.100 0.200 0.000 0.982 248 T CB 1.689 70.644 68.868 0.146 0.000 1.018 248 T HN 0.191 nan 8.240 nan 0.000 0.451 249 R N 2.664 123.284 120.500 0.200 0.000 2.441 249 R HA 0.217 4.554 4.340 -0.005 0.000 0.300 249 R C 0.976 177.353 176.300 0.128 0.000 1.284 249 R CA -0.294 55.926 56.100 0.200 0.000 1.069 249 R CB -0.253 30.157 30.300 0.184 0.000 1.087 249 R HN 0.623 nan 8.270 nan 0.000 0.519 250 L N 2.129 123.418 121.223 0.110 0.000 2.191 250 L HA -0.178 4.159 4.340 -0.005 0.000 0.212 250 L C 2.086 178.961 176.870 0.007 0.000 1.103 250 L CA 1.058 55.915 54.840 0.028 0.000 0.769 250 L CB -0.171 41.877 42.059 -0.018 0.000 0.908 250 L HN 0.464 nan 8.230 nan 0.000 0.438 251 V N -4.632 115.305 119.914 0.037 0.000 3.608 251 V HA 0.045 4.162 4.120 -0.005 0.000 0.269 251 V C 1.710 177.819 176.094 0.026 0.000 1.245 251 V CA 0.549 62.863 62.300 0.023 0.000 1.138 251 V CB -0.059 31.782 31.823 0.031 0.000 0.841 251 V HN 0.313 nan 8.190 nan 0.000 0.451 252 L N 0.764 122.010 121.223 0.038 0.000 2.500 252 L HA 0.422 4.759 4.340 -0.005 0.000 0.219 252 L C 1.062 177.959 176.870 0.044 0.000 1.057 252 L CA 0.564 55.426 54.840 0.037 0.000 0.854 252 L CB 0.227 42.310 42.059 0.039 0.000 1.078 252 L HN 0.625 nan 8.230 nan 0.000 0.480 253 E N -1.642 118.587 120.200 0.049 0.000 2.393 253 E HA 0.276 4.622 4.350 -0.005 0.000 0.273 253 E C -0.925 175.711 176.600 0.059 0.000 0.918 253 E CA -0.793 55.649 56.400 0.070 0.000 0.773 253 E CB 1.841 31.589 29.700 0.080 0.000 1.275 253 E HN -0.047 nan 8.360 nan 0.000 0.451 254 H N 0.000 119.094 119.070 0.040 0.000 2.539 254 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 254 H CA 0.000 56.070 56.048 0.036 0.000 1.023 254 H CB 0.000 29.778 29.762 0.027 0.000 1.292 254 H HN 0.000 nan 8.280 nan 0.000 0.496