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 3iq1_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATNLIGLDTT QSQKLANALN NLLANYQVFY XNTRGYHWNI QGKEFFELHA DATA SEQUENCE KFEEIYTDLQ LKIDELAERI LTLSARPXHS FSGYLKAAQI KEHTDSIDGR DATA SEQUENCE SSXQGLVDGF SILLHQQRDI LELAGETGDE GTSALXSDYI REQEKLVWXL DATA SEQUENCE NAWLK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.583 177.584 -0.001 0.000 1.274 2 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 2 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 3 T N -0.798 113.755 114.554 -0.001 0.000 2.887 3 T HA 0.602 4.952 4.350 0.000 0.000 0.292 3 T C -0.138 174.561 174.700 -0.002 0.000 1.087 3 T CA -0.155 61.944 62.100 -0.002 0.000 1.009 3 T CB 1.187 70.053 68.868 -0.002 0.000 1.203 3 T HN 0.490 nan 8.240 nan 0.000 0.518 4 N N 0.327 119.026 118.700 -0.002 0.000 2.374 4 N HA 0.172 4.912 4.740 0.000 0.000 0.284 4 N C 1.186 176.694 175.510 -0.003 0.000 1.280 4 N CA -0.974 52.075 53.050 -0.002 0.000 0.963 4 N CB -0.311 38.175 38.487 -0.002 0.000 1.141 4 N HN 0.578 nan 8.380 nan 0.000 0.565 5 L N -0.582 120.639 121.223 -0.003 0.000 2.079 5 L HA 0.002 4.342 4.340 0.000 0.000 0.210 5 L C 1.722 178.589 176.870 -0.005 0.000 1.081 5 L CA 1.612 56.449 54.840 -0.004 0.000 0.752 5 L CB -0.708 41.349 42.059 -0.004 0.000 0.896 5 L HN 0.744 nan 8.230 nan 0.000 0.433 6 I N -3.764 116.803 120.570 -0.005 0.000 3.684 6 I HA 0.394 4.564 4.170 0.000 0.000 0.304 6 I C 1.355 177.469 176.117 -0.006 0.000 1.278 6 I CA 0.485 61.781 61.300 -0.006 0.000 1.272 6 I CB -0.641 37.355 38.000 -0.007 0.000 1.029 6 I HN 0.326 nan 8.210 nan 0.000 0.458 7 G N 1.599 110.396 108.800 -0.005 0.000 2.131 7 G HA2 -0.184 3.776 3.960 0.000 0.000 0.223 7 G HA3 -0.184 3.776 3.960 0.000 0.000 0.223 7 G C -0.078 174.820 174.900 -0.005 0.000 0.990 7 G CA 0.076 45.173 45.100 -0.004 0.000 0.671 7 G HN 0.381 nan 8.290 nan 0.000 0.521 8 L N -0.076 121.144 121.223 -0.005 0.000 2.358 8 L HA 0.557 4.897 4.340 0.000 0.000 0.268 8 L C 0.578 177.446 176.870 -0.003 0.000 1.032 8 L CA -1.036 53.801 54.840 -0.004 0.000 0.805 8 L CB 0.976 43.032 42.059 -0.005 0.000 1.253 8 L HN 0.177 nan 8.230 nan 0.000 0.452 9 D N -0.225 120.174 120.400 -0.002 0.000 2.458 9 D HA -0.009 4.631 4.640 0.000 0.000 0.243 9 D C 0.889 177.189 176.300 -0.000 0.000 1.146 9 D CA 0.201 54.200 54.000 -0.001 0.000 0.877 9 D CB 1.195 41.994 40.800 -0.001 0.000 1.176 9 D HN 0.485 nan 8.370 nan 0.000 0.461 10 T N 2.163 116.717 114.554 0.001 0.000 2.708 10 T HA -0.148 4.202 4.350 0.000 0.000 0.266 10 T C 1.808 176.510 174.700 0.003 0.000 1.037 10 T CA 1.570 63.672 62.100 0.002 0.000 1.146 10 T CB -0.285 68.584 68.868 0.002 0.000 0.865 10 T HN 0.498 nan 8.240 nan 0.000 0.435 11 T N 2.090 116.646 114.554 0.003 0.000 2.746 11 T HA -0.108 4.242 4.350 0.000 0.000 0.267 11 T C 2.158 176.861 174.700 0.005 0.000 1.039 11 T CA 0.949 63.051 62.100 0.004 0.000 1.142 11 T CB -0.224 68.646 68.868 0.004 0.000 0.866 11 T HN 0.230 nan 8.240 nan 0.000 0.444 12 Q N 0.822 120.624 119.800 0.003 0.000 2.172 12 Q HA 0.082 4.422 4.340 0.000 0.000 0.200 12 Q C 2.673 178.676 176.000 0.003 0.000 0.964 12 Q CA 0.884 56.689 55.803 0.003 0.000 0.855 12 Q CB -0.571 28.168 28.738 0.001 0.000 0.918 12 Q HN 0.436 nan 8.270 nan 0.000 0.444 13 S N 0.981 116.682 115.700 0.003 0.000 2.383 13 S HA -0.118 4.352 4.470 0.000 0.000 0.227 13 S C 1.808 176.412 174.600 0.007 0.000 1.026 13 S CA 0.790 58.991 58.200 0.003 0.000 0.981 13 S CB 0.022 63.222 63.200 0.001 0.000 0.818 13 S HN 0.333 nan 8.310 nan 0.000 0.472 14 Q N 1.199 121.004 119.800 0.008 0.000 2.119 14 Q HA -0.037 4.303 4.340 0.000 0.000 0.201 14 Q C 2.129 178.138 176.000 0.015 0.000 0.972 14 Q CA 1.103 56.913 55.803 0.012 0.000 0.847 14 Q CB -0.331 28.414 28.738 0.011 0.000 0.903 14 Q HN 0.534 nan 8.270 nan 0.000 0.433 15 K N 0.633 121.040 120.400 0.013 0.000 2.025 15 K HA -0.080 4.240 4.320 0.000 0.000 0.207 15 K C 2.211 178.821 176.600 0.018 0.000 1.049 15 K CA 0.652 56.948 56.287 0.015 0.000 0.933 15 K CB -0.067 32.440 32.500 0.012 0.000 0.714 15 K HN 0.084 nan 8.250 nan 0.000 0.438 16 L N 0.563 121.794 121.223 0.013 0.000 2.046 16 L HA -0.174 4.166 4.340 0.000 0.000 0.208 16 L C 2.575 179.457 176.870 0.020 0.000 1.077 16 L CA 1.329 56.177 54.840 0.014 0.000 0.747 16 L CB -0.451 41.611 42.059 0.005 0.000 0.896 16 L HN 0.304 nan 8.230 nan 0.000 0.432 17 A N 0.020 122.852 122.820 0.020 0.000 1.933 17 A HA -0.269 4.051 4.320 0.000 0.000 0.218 17 A C 2.029 179.636 177.584 0.038 0.000 1.175 17 A CA 2.131 54.184 52.037 0.026 0.000 0.628 17 A CB -0.764 18.249 19.000 0.023 0.000 0.814 17 A HN 0.505 nan 8.150 nan 0.000 0.444 18 N N 0.239 118.960 118.700 0.036 0.000 2.084 18 N HA -0.100 4.640 4.740 0.000 0.000 0.190 18 N C 1.722 177.262 175.510 0.051 0.000 1.030 18 N CA 2.012 55.087 53.050 0.042 0.000 0.849 18 N CB -0.347 38.160 38.487 0.034 0.000 1.012 18 N HN 0.350 nan 8.380 nan 0.000 0.423 19 A N 0.264 123.112 122.820 0.046 0.000 1.930 19 A HA -0.023 4.297 4.320 0.000 0.000 0.217 19 A C 2.282 179.907 177.584 0.067 0.000 1.175 19 A CA 0.973 53.042 52.037 0.053 0.000 0.627 19 A CB -0.756 18.271 19.000 0.044 0.000 0.815 19 A HN 0.369 nan 8.150 nan 0.000 0.443 20 L N -0.343 120.916 121.223 0.060 0.000 2.093 20 L HA -0.168 4.172 4.340 0.000 0.000 0.208 20 L C 2.391 179.314 176.870 0.089 0.000 1.085 20 L CA 0.980 55.861 54.840 0.070 0.000 0.755 20 L CB -0.534 41.552 42.059 0.044 0.000 0.904 20 L HN 0.371 nan 8.230 nan 0.000 0.435 21 N N 0.163 118.915 118.700 0.088 0.000 2.142 21 N HA -0.157 4.583 4.740 0.000 0.000 0.186 21 N C 1.610 177.198 175.510 0.130 0.000 1.023 21 N CA 1.099 54.218 53.050 0.115 0.000 0.852 21 N CB -0.274 38.274 38.487 0.103 0.000 0.998 21 N HN 0.316 nan 8.380 nan 0.000 0.424 22 N N 1.153 119.916 118.700 0.105 0.000 2.166 22 N HA -0.129 4.611 4.740 0.000 0.000 0.186 22 N C 1.777 177.354 175.510 0.110 0.000 1.019 22 N CA 0.368 53.478 53.050 0.102 0.000 0.856 22 N CB -0.482 38.052 38.487 0.078 0.000 0.993 22 N HN 0.198 nan 8.380 nan 0.000 0.426 23 L N 1.019 122.318 121.223 0.128 0.000 2.017 23 L HA -0.074 4.266 4.340 0.000 0.000 0.208 23 L C 2.091 179.108 176.870 0.245 0.000 1.073 23 L CA 1.219 56.170 54.840 0.186 0.000 0.745 23 L CB -0.956 41.234 42.059 0.218 0.000 0.894 23 L HN 0.098 nan 8.230 nan 0.000 0.432 24 L N -0.025 121.301 121.223 0.171 0.000 2.043 24 L HA -0.174 4.166 4.340 0.000 0.000 0.212 24 L C 2.472 179.339 176.870 -0.005 0.000 1.075 24 L CA 2.192 57.090 54.840 0.097 0.000 0.752 24 L CB -1.151 40.960 42.059 0.087 0.000 0.891 24 L HN 0.312 nan 8.230 nan 0.000 0.432 25 A N -0.581 122.278 122.820 0.064 0.000 1.902 25 A HA -0.211 4.109 4.320 0.000 0.000 0.217 25 A C 2.137 179.708 177.584 -0.021 0.000 1.181 25 A CA 1.814 53.876 52.037 0.041 0.000 0.623 25 A CB -0.757 18.366 19.000 0.204 0.000 0.818 25 A HN 0.624 nan 8.150 nan 0.000 0.443 26 N N -1.191 117.524 118.700 0.023 0.000 2.084 26 N HA -0.155 4.585 4.740 0.000 0.000 0.190 26 N C 1.611 177.092 175.510 -0.048 0.000 1.030 26 N CA 1.589 54.615 53.050 -0.040 0.000 0.849 26 N CB -0.561 37.876 38.487 -0.084 0.000 1.012 26 N HN 0.617 nan 8.380 nan 0.000 0.423 27 Y N 1.987 122.248 120.300 -0.064 0.000 2.165 27 Y HA -0.146 4.404 4.550 0.000 0.000 0.286 27 Y C 2.642 178.521 175.900 -0.035 0.000 1.155 27 Y CA 1.327 59.419 58.100 -0.013 0.000 1.164 27 Y CB -0.070 38.368 38.460 -0.037 0.000 0.978 27 Y HN 0.107 nan 8.280 nan 0.000 0.513 28 Q N -0.628 119.144 119.800 -0.046 0.000 2.079 28 Q HA -0.140 4.200 4.340 0.000 0.000 0.200 28 Q C 2.511 178.485 176.000 -0.044 0.000 0.974 28 Q CA 1.563 57.258 55.803 -0.179 0.000 0.840 28 Q CB -0.678 27.617 28.738 -0.737 0.000 0.898 28 Q HN 0.384 nan 8.270 nan 0.000 0.430 29 V N 0.773 120.661 119.914 -0.043 0.000 2.343 29 V HA -0.218 3.902 4.120 0.000 0.000 0.247 29 V C 2.068 178.163 176.094 0.001 0.000 1.051 29 V CA 1.536 63.823 62.300 -0.021 0.000 1.036 29 V CB -0.704 31.114 31.823 -0.008 0.000 0.654 29 V HN 0.186 nan 8.190 nan 0.000 0.451 30 F N -0.003 119.842 119.950 -0.175 0.000 2.134 30 F HA -0.055 4.472 4.527 0.000 0.000 0.299 30 F C 1.448 177.097 175.800 -0.252 0.000 1.097 30 F CA 0.190 58.040 58.000 -0.249 0.000 1.264 30 F CB -0.525 38.279 39.000 -0.327 0.000 1.001 30 F HN 0.240 nan 8.300 nan 0.000 0.479 34 T N 1.633 115.440 114.554 -1.246 0.000 2.904 34 T HA 0.059 4.409 4.350 0.000 0.000 0.267 34 T C 1.779 175.949 174.700 -0.883 0.000 1.059 34 T CA 0.767 62.188 62.100 -1.132 0.000 1.137 34 T CB 0.213 68.609 68.868 -0.787 0.000 0.879 34 T HN 0.111 nan 8.240 nan 0.000 0.467 35 R N 0.978 120.810 120.500 -1.113 0.000 2.091 35 R HA -0.034 4.306 4.340 0.000 0.000 0.238 35 R C 2.831 178.392 176.300 -1.231 0.000 1.136 35 R CA 1.581 56.836 56.100 -1.408 0.000 0.959 35 R CB -1.251 28.021 30.300 -1.713 0.000 0.856 35 R HN 0.487 nan 8.270 nan 0.000 0.437 36 G N 0.408 108.702 108.800 -0.844 0.000 2.418 36 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 36 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 36 G C 1.090 175.855 174.900 -0.224 0.000 1.158 36 G CA 0.580 45.462 45.100 -0.362 0.000 0.771 36 G HN 0.237 nan 8.290 nan 0.000 0.545 37 Y N 0.479 120.483 120.300 -0.493 0.000 2.165 37 Y HA -0.134 4.416 4.550 0.000 0.000 0.286 37 Y C 2.525 178.250 175.900 -0.291 0.000 1.155 37 Y CA 0.829 58.552 58.100 -0.628 0.000 1.164 37 Y CB -1.463 36.166 38.460 -1.386 0.000 0.978 37 Y HN 0.518 nan 8.280 nan 0.000 0.513 38 H N -1.101 117.872 119.070 -0.161 0.000 2.319 38 H HA -0.205 4.351 4.556 0.000 0.000 0.299 38 H C 1.817 177.270 175.328 0.209 0.000 1.092 38 H CA 2.363 58.441 56.048 0.051 0.000 1.302 38 H CB -0.488 29.201 29.762 -0.121 0.000 1.373 38 H HN 0.162 nan 8.280 nan 0.000 0.497 39 W N 0.662 121.990 121.300 0.047 0.000 2.381 39 W HA -0.027 4.633 4.660 0.000 0.000 0.301 39 W C 1.574 178.133 176.519 0.068 0.000 1.205 39 W CA 1.301 58.649 57.345 0.004 0.000 1.285 39 W CB -0.899 28.570 29.460 0.014 0.000 1.133 39 W HN 0.426 nan 8.180 nan 0.000 0.521 40 N N -0.430 118.442 118.700 0.287 0.000 2.280 40 N HA 0.024 4.764 4.740 0.000 0.000 0.192 40 N C 0.393 176.009 175.510 0.178 0.000 1.109 40 N CA -0.402 52.766 53.050 0.197 0.000 0.855 40 N CB 0.154 38.721 38.487 0.132 0.000 0.974 40 N HN -0.186 nan 8.380 nan 0.000 0.482 41 I N 1.998 122.702 120.570 0.223 0.000 2.775 41 I HA -0.113 4.057 4.170 0.000 0.000 0.290 41 I C -0.248 176.039 176.117 0.283 0.000 1.203 41 I CA 0.643 62.082 61.300 0.233 0.000 1.433 41 I CB 0.270 38.424 38.000 0.258 0.000 1.354 41 I HN 0.113 nan 8.210 nan 0.000 0.579 42 Q N 4.620 124.534 119.800 0.190 0.000 2.484 42 Q HA 0.759 5.099 4.340 0.000 0.000 0.285 42 Q C -0.213 175.851 176.000 0.106 0.000 1.097 42 Q CA -0.647 55.230 55.803 0.123 0.000 0.802 42 Q CB 2.043 30.807 28.738 0.044 0.000 1.444 42 Q HN 1.105 nan 8.270 nan 0.000 0.429 43 G N 0.558 109.388 108.800 0.049 0.000 2.631 43 G HA2 -0.213 3.747 3.960 0.000 0.000 0.504 43 G HA3 -0.213 3.747 3.960 0.000 0.000 0.504 43 G C -0.237 174.702 174.900 0.066 0.000 1.306 43 G CA -0.444 44.685 45.100 0.049 0.000 0.897 43 G HN 0.545 nan 8.290 nan 0.000 0.520 44 K N 0.042 120.482 120.400 0.067 0.000 2.442 44 K HA -0.010 4.310 4.320 0.000 0.000 0.198 44 K C 1.721 178.391 176.600 0.116 0.000 1.042 44 K CA 1.507 57.844 56.287 0.083 0.000 0.958 44 K CB 0.024 32.567 32.500 0.072 0.000 0.766 44 K HN 0.467 nan 8.250 nan 0.000 0.474 45 E N -0.048 120.227 120.200 0.123 0.000 2.502 45 E HA -0.061 4.289 4.350 0.000 0.000 0.194 45 E C 0.967 177.605 176.600 0.063 0.000 1.062 45 E CA -0.017 56.458 56.400 0.125 0.000 0.867 45 E CB -0.215 29.589 29.700 0.174 0.000 0.888 45 E HN 0.198 nan 8.360 nan 0.000 0.510 46 F N 0.428 120.316 119.950 -0.104 0.000 2.043 46 F HA -0.314 4.213 4.527 0.000 0.000 0.297 46 F C 1.409 177.092 175.800 -0.195 0.000 1.118 46 F CA 1.707 59.567 58.000 -0.233 0.000 1.202 46 F CB -0.208 38.498 39.000 -0.489 0.000 0.965 46 F HN 0.040 nan 8.300 nan 0.000 0.482 47 F N 0.652 120.610 119.950 0.012 0.000 2.146 47 F HA -0.101 4.426 4.527 0.000 0.000 0.298 47 F C 2.599 178.331 175.800 -0.114 0.000 1.096 47 F CA 1.628 59.586 58.000 -0.069 0.000 1.275 47 F CB -1.247 37.805 39.000 0.086 0.000 1.008 47 F HN 0.129 nan 8.300 nan 0.000 0.480 48 E N 0.688 120.941 120.200 0.089 0.000 2.031 48 E HA -0.200 4.150 4.350 0.000 0.000 0.193 48 E C 2.156 178.639 176.600 -0.195 0.000 0.994 48 E CA 1.452 57.842 56.400 -0.017 0.000 0.800 48 E CB -0.276 29.439 29.700 0.025 0.000 0.752 48 E HN 0.386 nan 8.360 nan 0.000 0.447 49 L N -0.361 120.687 121.223 -0.293 0.000 2.179 49 L HA -0.086 4.254 4.340 0.000 0.000 0.208 49 L C 2.615 179.180 176.870 -0.509 0.000 1.096 49 L CA 1.008 55.465 54.840 -0.638 0.000 0.779 49 L CB -0.505 41.133 42.059 -0.702 0.000 0.922 49 L HN 0.305 nan 8.230 nan 0.000 0.443 50 H N 0.535 119.348 119.070 -0.427 0.000 2.352 50 H HA -0.167 4.389 4.556 0.000 0.000 0.299 50 H C 2.134 177.438 175.328 -0.040 0.000 1.097 50 H CA 1.763 57.648 56.048 -0.271 0.000 1.311 50 H CB 0.200 29.502 29.762 -0.766 0.000 1.377 50 H HN 0.281 nan 8.280 nan 0.000 0.504 51 A N 0.302 123.061 122.820 -0.101 0.000 1.897 51 A HA -0.098 4.222 4.320 0.000 0.000 0.215 51 A C 2.258 179.699 177.584 -0.238 0.000 1.181 51 A CA 1.679 53.637 52.037 -0.133 0.000 0.620 51 A CB -0.429 18.535 19.000 -0.059 0.000 0.821 51 A HN 0.372 nan 8.150 nan 0.000 0.443 52 K N -0.569 119.641 120.400 -0.317 0.000 2.057 52 K HA -0.069 4.251 4.320 0.000 0.000 0.207 52 K C 1.395 177.800 176.600 -0.325 0.000 1.049 52 K CA 1.482 57.549 56.287 -0.367 0.000 0.931 52 K CB -0.656 31.545 32.500 -0.499 0.000 0.714 52 K HN 0.331 nan 8.250 nan 0.000 0.440 53 F N 1.437 121.242 119.950 -0.242 0.000 2.171 53 F HA -0.028 4.499 4.527 0.000 0.000 0.300 53 F C 2.337 177.799 175.800 -0.563 0.000 1.090 53 F CA 1.439 59.286 58.000 -0.256 0.000 1.293 53 F CB -0.868 38.069 39.000 -0.105 0.000 1.013 53 F HN 0.316 nan 8.300 nan 0.000 0.486 54 E N 0.510 120.334 120.200 -0.627 0.000 2.077 54 E HA -0.262 4.088 4.350 0.000 0.000 0.193 54 E C 2.240 178.257 176.600 -0.973 0.000 0.989 54 E CA 1.354 56.919 56.400 -1.391 0.000 0.800 54 E CB -0.250 28.875 29.700 -0.959 0.000 0.746 54 E HN 0.535 nan 8.360 nan 0.000 0.452 55 E N 0.417 120.319 120.200 -0.496 0.000 2.085 55 E HA -0.222 4.128 4.350 0.000 0.000 0.194 55 E C 2.164 178.624 176.600 -0.234 0.000 0.994 55 E CA 1.496 57.714 56.400 -0.303 0.000 0.801 55 E CB -0.137 29.440 29.700 -0.204 0.000 0.743 55 E HN 0.403 nan 8.360 nan 0.000 0.453 56 I N 0.663 121.114 120.570 -0.200 0.000 2.202 56 I HA -0.257 3.913 4.170 0.000 0.000 0.242 56 I C 2.507 178.616 176.117 -0.013 0.000 1.091 56 I CA 1.269 62.547 61.300 -0.037 0.000 1.368 56 I CB -0.452 37.583 38.000 0.058 0.000 1.058 56 I HN 0.314 nan 8.210 nan 0.000 0.410 57 Y N 0.213 120.440 120.300 -0.123 0.000 2.373 57 Y HA -0.073 4.477 4.550 0.000 0.000 0.293 57 Y C 2.388 178.326 175.900 0.062 0.000 1.129 57 Y CA 0.964 58.992 58.100 -0.120 0.000 1.226 57 Y CB -1.958 36.223 38.460 -0.466 0.000 1.000 57 Y HN -0.075 nan 8.280 nan 0.000 0.549 58 T N 0.843 115.411 114.554 0.024 0.000 2.708 58 T HA -0.175 4.175 4.350 0.000 0.000 0.266 58 T C 1.277 176.026 174.700 0.080 0.000 1.037 58 T CA 1.821 63.968 62.100 0.078 0.000 1.146 58 T CB -0.400 68.412 68.868 -0.093 0.000 0.865 58 T HN 0.405 nan 8.240 nan 0.000 0.435 59 D N 1.114 121.541 120.400 0.045 0.000 2.117 59 D HA -0.001 4.639 4.640 0.000 0.000 0.197 59 D C 2.178 178.532 176.300 0.090 0.000 0.987 59 D CA 0.683 54.714 54.000 0.052 0.000 0.829 59 D CB -0.420 40.407 40.800 0.045 0.000 0.961 59 D HN 0.313 nan 8.370 nan 0.000 0.460 60 L N 0.367 121.696 121.223 0.177 0.000 2.079 60 L HA -0.232 4.108 4.340 0.000 0.000 0.210 60 L C 2.569 179.504 176.870 0.108 0.000 1.081 60 L CA 1.072 56.058 54.840 0.242 0.000 0.752 60 L CB -0.389 41.867 42.059 0.328 0.000 0.896 60 L HN 0.025 nan 8.230 nan 0.000 0.433 61 Q N 0.496 120.344 119.800 0.081 0.000 2.084 61 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 61 Q C 2.210 178.162 176.000 -0.080 0.000 0.978 61 Q CA 1.562 57.306 55.803 -0.099 0.000 0.844 61 Q CB -0.199 28.516 28.738 -0.038 0.000 0.898 61 Q HN 0.454 nan 8.270 nan 0.000 0.426 62 L N 0.014 121.220 121.223 -0.029 0.000 2.046 62 L HA -0.219 4.121 4.340 0.000 0.000 0.208 62 L C 2.383 179.211 176.870 -0.070 0.000 1.077 62 L CA 1.609 56.429 54.840 -0.033 0.000 0.747 62 L CB -0.379 41.676 42.059 -0.007 0.000 0.896 62 L HN 0.195 nan 8.230 nan 0.000 0.432 63 K N 0.059 120.373 120.400 -0.144 0.000 2.097 63 K HA -0.120 4.200 4.320 0.000 0.000 0.205 63 K C 2.070 178.481 176.600 -0.316 0.000 1.050 63 K CA 1.184 57.283 56.287 -0.315 0.000 0.938 63 K CB -0.170 31.922 32.500 -0.680 0.000 0.718 63 K HN 0.220 nan 8.250 nan 0.000 0.442 64 I N 1.745 122.134 120.570 -0.300 0.000 2.163 64 I HA -0.328 3.842 4.170 0.000 0.000 0.243 64 I C 1.678 177.715 176.117 -0.133 0.000 1.085 64 I CA 1.342 62.495 61.300 -0.246 0.000 1.347 64 I CB -0.315 37.559 38.000 -0.210 0.000 1.044 64 I HN 0.159 nan 8.210 nan 0.000 0.408 65 D N 0.685 121.027 120.400 -0.097 0.000 2.097 65 D HA -0.187 4.453 4.640 0.000 0.000 0.195 65 D C 2.112 178.396 176.300 -0.027 0.000 0.989 65 D CA 1.313 55.282 54.000 -0.052 0.000 0.827 65 D CB -0.342 40.435 40.800 -0.039 0.000 0.966 65 D HN 0.423 nan 8.370 nan 0.000 0.456 66 E N 0.165 120.360 120.200 -0.009 0.000 2.110 66 E HA -0.090 4.260 4.350 0.000 0.000 0.193 66 E C 2.354 178.967 176.600 0.020 0.000 0.988 66 E CA 0.297 56.715 56.400 0.030 0.000 0.804 66 E CB -0.053 29.712 29.700 0.108 0.000 0.745 66 E HN 0.237 nan 8.360 nan 0.000 0.458 67 L N 0.513 121.739 121.223 0.006 0.000 2.017 67 L HA -0.190 4.150 4.340 0.000 0.000 0.208 67 L C 2.573 179.441 176.870 -0.003 0.000 1.073 67 L CA 1.063 55.898 54.840 -0.007 0.000 0.745 67 L CB -0.412 41.611 42.059 -0.059 0.000 0.894 67 L HN 0.163 nan 8.230 nan 0.000 0.432 68 A N -0.378 122.438 122.820 -0.006 0.000 1.940 68 A HA -0.236 4.084 4.320 0.000 0.000 0.219 68 A C 2.123 179.708 177.584 0.001 0.000 1.176 68 A CA 1.749 53.793 52.037 0.012 0.000 0.631 68 A CB -0.437 18.571 19.000 0.014 0.000 0.814 68 A HN 0.474 nan 8.150 nan 0.000 0.446 69 E N -1.187 119.009 120.200 -0.007 0.000 2.152 69 E HA -0.166 4.184 4.350 0.000 0.000 0.192 69 E C 2.253 178.847 176.600 -0.010 0.000 0.983 69 E CA 0.942 57.336 56.400 -0.010 0.000 0.818 69 E CB -0.073 29.621 29.700 -0.010 0.000 0.758 69 E HN 0.471 nan 8.360 nan 0.000 0.467 70 R N 1.257 121.751 120.500 -0.010 0.000 2.092 70 R HA -0.074 4.266 4.340 0.000 0.000 0.231 70 R C 1.979 178.275 176.300 -0.007 0.000 1.119 70 R CA 1.043 57.133 56.100 -0.016 0.000 0.970 70 R CB -0.373 29.908 30.300 -0.031 0.000 0.864 70 R HN 0.126 nan 8.270 nan 0.000 0.440 71 I N 0.150 120.722 120.570 0.003 0.000 2.163 71 I HA -0.305 3.865 4.170 0.000 0.000 0.243 71 I C 2.025 178.146 176.117 0.007 0.000 1.085 71 I CA 1.303 62.610 61.300 0.013 0.000 1.347 71 I CB -0.303 37.716 38.000 0.032 0.000 1.044 71 I HN 0.143 nan 8.210 nan 0.000 0.408 72 L N -0.058 121.165 121.223 0.000 0.000 2.079 72 L HA -0.215 4.125 4.340 0.000 0.000 0.210 72 L C 2.575 179.440 176.870 -0.008 0.000 1.081 72 L CA 1.530 56.365 54.840 -0.007 0.000 0.752 72 L CB -0.840 41.209 42.059 -0.016 0.000 0.896 72 L HN 0.255 nan 8.230 nan 0.000 0.433 73 T N -0.103 114.446 114.554 -0.008 0.000 2.867 73 T HA -0.091 4.259 4.350 0.000 0.000 0.268 73 T C 1.636 176.332 174.700 -0.007 0.000 1.057 73 T CA 0.939 63.033 62.100 -0.009 0.000 1.136 73 T CB -0.115 68.746 68.868 -0.012 0.000 0.874 73 T HN 0.210 nan 8.240 nan 0.000 0.466 74 L N 1.098 122.318 121.223 -0.005 0.000 2.627 74 L HA 0.185 4.525 4.340 0.000 0.000 0.232 74 L C 0.691 177.561 176.870 0.000 0.000 1.150 74 L CA -0.101 54.738 54.840 -0.002 0.000 0.917 74 L CB -0.363 41.696 42.059 -0.000 0.000 1.104 74 L HN 0.111 nan 8.230 nan 0.000 0.445 75 S N -0.228 115.472 115.700 -0.001 0.000 3.698 75 S HA -0.159 4.311 4.470 0.000 0.000 0.338 75 S C 0.266 174.869 174.600 0.005 0.000 1.089 75 S CA 0.551 58.751 58.200 0.000 0.000 0.991 75 S CB -1.174 62.026 63.200 -0.000 0.000 0.909 75 S HN 0.616 nan 8.310 nan 0.000 0.485 76 A N 0.641 123.466 122.820 0.008 0.000 2.387 76 A HA 0.860 5.180 4.320 0.000 0.000 0.298 76 A C 0.037 177.634 177.584 0.021 0.000 1.165 76 A CA -0.813 51.234 52.037 0.017 0.000 0.814 76 A CB 1.084 20.096 19.000 0.021 0.000 1.357 76 A HN 0.396 nan 8.150 nan 0.000 0.443 77 R N 1.066 121.587 120.500 0.035 0.000 2.207 77 R HA 0.458 4.798 4.340 0.000 0.000 0.334 77 R C -2.475 173.873 176.300 0.081 0.000 1.013 77 R CA -1.531 54.599 56.100 0.051 0.000 0.858 77 R CB 0.823 31.164 30.300 0.068 0.000 1.094 77 R HN 0.574 nan 8.270 nan 0.000 0.457 81 S N -0.203 115.090 115.700 -0.678 0.000 2.540 81 S HA 0.465 4.935 4.470 0.000 0.000 0.275 81 S C 0.411 174.731 174.600 -0.466 0.000 1.123 81 S CA -0.694 57.203 58.200 -0.505 0.000 0.907 81 S CB 1.169 64.129 63.200 -0.400 0.000 1.081 81 S HN -0.047 nan 8.310 nan 0.000 0.476 82 F N 2.449 122.294 119.950 -0.175 0.000 2.120 82 F HA -0.134 4.393 4.527 0.000 0.000 0.300 82 F C 3.061 178.838 175.800 -0.039 0.000 1.095 82 F CA 1.575 59.583 58.000 0.012 0.000 1.249 82 F CB -1.507 37.525 39.000 0.054 0.000 0.995 82 F HN 0.838 nan 8.300 nan 0.000 0.480 83 S N -0.303 115.454 115.700 0.096 0.000 2.383 83 S HA -0.069 4.401 4.470 0.000 0.000 0.227 83 S C 2.454 177.044 174.600 -0.018 0.000 1.026 83 S CA 1.018 59.239 58.200 0.036 0.000 0.981 83 S CB -1.380 61.820 63.200 0.000 0.000 0.818 83 S HN 0.339 nan 8.310 nan 0.000 0.472 84 G N 0.559 109.282 108.800 -0.129 0.000 2.421 84 G HA2 -0.127 3.833 3.960 0.000 0.000 0.216 84 G HA3 -0.127 3.833 3.960 0.000 0.000 0.216 84 G C 1.223 176.115 174.900 -0.013 0.000 1.171 84 G CA 0.928 45.947 45.100 -0.135 0.000 0.775 84 G HN 0.554 nan 8.290 nan 0.000 0.543 85 Y N 0.693 121.037 120.300 0.072 0.000 2.165 85 Y HA 0.015 4.565 4.550 0.000 0.000 0.286 85 Y C 2.777 178.709 175.900 0.053 0.000 1.155 85 Y CA 0.374 58.520 58.100 0.076 0.000 1.164 85 Y CB -0.848 37.680 38.460 0.113 0.000 0.978 85 Y HN 0.082 nan 8.280 nan 0.000 0.513 86 L N -0.329 121.013 121.223 0.198 0.000 2.141 86 L HA -0.212 4.128 4.340 0.000 0.000 0.209 86 L C 2.324 179.240 176.870 0.075 0.000 1.094 86 L CA 1.349 56.256 54.840 0.111 0.000 0.763 86 L CB -0.440 41.667 42.059 0.080 0.000 0.908 86 L HN 0.157 nan 8.230 nan 0.000 0.437 87 K N -0.168 120.272 120.400 0.066 0.000 2.097 87 K HA -0.103 4.217 4.320 0.000 0.000 0.205 87 K C 2.082 178.713 176.600 0.051 0.000 1.050 87 K CA 1.355 57.668 56.287 0.044 0.000 0.938 87 K CB -0.091 32.425 32.500 0.027 0.000 0.718 87 K HN 0.285 nan 8.250 nan 0.000 0.442 88 A N 0.986 123.853 122.820 0.078 0.000 2.044 88 A HA 0.263 4.583 4.320 0.000 0.000 0.213 88 A C 0.996 178.621 177.584 0.069 0.000 1.169 88 A CA 0.268 52.353 52.037 0.079 0.000 0.724 88 A CB 0.017 19.083 19.000 0.111 0.000 0.840 88 A HN 0.257 nan 8.150 nan 0.000 0.463 89 A N -0.330 122.535 122.820 0.074 0.000 2.407 89 A HA 0.361 4.681 4.320 0.000 0.000 0.248 89 A C 0.912 178.502 177.584 0.010 0.000 1.082 89 A CA 0.336 52.398 52.037 0.042 0.000 0.785 89 A CB 0.362 19.386 19.000 0.040 0.000 1.020 89 A HN 0.513 nan 8.150 nan 0.000 0.489 90 Q N 1.807 121.597 119.800 -0.016 0.000 2.259 90 Q HA 0.104 4.444 4.340 0.000 0.000 0.201 90 Q C 0.083 176.049 176.000 -0.057 0.000 0.938 90 Q CA 0.234 56.014 55.803 -0.038 0.000 0.872 90 Q CB -0.001 28.705 28.738 -0.053 0.000 0.971 90 Q HN 0.810 nan 8.270 nan 0.000 0.494 91 I N 3.218 123.741 120.570 -0.078 0.000 2.683 91 I HA -0.062 4.109 4.170 0.000 0.000 0.286 91 I C 0.014 176.107 176.117 -0.040 0.000 1.175 91 I CA 0.439 61.687 61.300 -0.087 0.000 1.429 91 I CB 0.565 38.484 38.000 -0.135 0.000 1.371 91 I HN 0.086 nan 8.210 nan 0.000 0.569 92 K N 5.963 126.342 120.400 -0.034 0.000 2.118 92 K HA 0.266 4.586 4.320 0.000 0.000 0.264 92 K C -0.269 176.333 176.600 0.004 0.000 1.000 92 K CA -0.698 55.579 56.287 -0.018 0.000 0.929 92 K CB 0.655 33.136 32.500 -0.033 0.000 1.021 92 K HN 0.474 nan 8.250 nan 0.000 0.463 93 E N 1.799 122.002 120.200 0.006 0.000 2.415 93 E HA -0.083 4.267 4.350 0.000 0.000 0.263 93 E C -0.569 176.080 176.600 0.081 0.000 0.995 93 E CA 0.473 56.882 56.400 0.014 0.000 0.915 93 E CB 0.316 30.013 29.700 -0.005 0.000 0.951 93 E HN 0.422 nan 8.360 nan 0.000 0.449 94 H N 2.440 121.484 119.070 -0.043 0.000 2.762 94 H HA 0.214 4.770 4.556 0.000 0.000 0.310 94 H C -0.802 174.523 175.328 -0.005 0.000 1.004 94 H CA -0.749 55.303 56.048 0.007 0.000 1.267 94 H CB 0.805 30.614 29.762 0.079 0.000 1.437 94 H HN 0.556 nan 8.280 nan 0.000 0.498 95 T N 1.287 115.940 114.554 0.164 0.000 2.940 95 T HA 0.167 4.517 4.350 0.000 0.000 0.288 95 T C 0.025 174.743 174.700 0.030 0.000 1.033 95 T CA -0.829 61.291 62.100 0.033 0.000 1.033 95 T CB 1.481 70.371 68.868 0.036 0.000 1.079 95 T HN 0.709 nan 8.240 nan 0.000 0.496 96 D N -0.211 120.189 120.400 -0.000 0.000 2.772 96 D HA -0.153 4.487 4.640 0.000 0.000 0.233 96 D C -0.315 175.980 176.300 -0.008 0.000 1.143 96 D CA 0.905 54.913 54.000 0.012 0.000 0.700 96 D CB -1.353 39.466 40.800 0.033 0.000 1.076 96 D HN 0.641 nan 8.370 nan 0.000 0.430 97 S N 0.275 115.918 115.700 -0.095 0.000 2.411 97 S HA 0.453 4.923 4.470 0.000 0.000 0.294 97 S C 1.298 175.864 174.600 -0.057 0.000 1.115 97 S CA -0.697 57.422 58.200 -0.136 0.000 1.071 97 S CB 0.322 63.263 63.200 -0.432 0.000 0.967 97 S HN 0.379 nan 8.310 nan 0.000 0.488 98 I N 1.536 122.101 120.570 -0.008 0.000 4.154 98 I HA 0.519 4.689 4.170 0.000 0.000 0.334 98 I C 0.023 176.171 176.117 0.053 0.000 1.371 98 I CA -0.493 60.829 61.300 0.036 0.000 1.110 98 I CB 0.299 38.324 38.000 0.042 0.000 1.085 98 I HN 0.436 nan 8.210 nan 0.000 0.398 99 D N 1.194 121.613 120.400 0.032 0.000 2.278 99 D HA 0.452 5.092 4.640 0.000 0.000 0.245 99 D C 1.499 177.842 176.300 0.071 0.000 1.052 99 D CA -0.147 53.890 54.000 0.063 0.000 0.834 99 D CB 2.172 43.006 40.800 0.057 0.000 1.194 99 D HN 0.105 nan 8.370 nan 0.000 0.481 100 G N 3.454 112.338 108.800 0.139 0.000 2.529 100 G HA2 -0.366 3.594 3.960 0.000 0.000 0.219 100 G HA3 -0.366 3.594 3.960 0.000 0.000 0.219 100 G C 1.443 176.428 174.900 0.141 0.000 1.177 100 G CA 1.015 46.211 45.100 0.160 0.000 0.773 100 G HN 0.596 nan 8.290 nan 0.000 0.573 101 R N 0.190 120.843 120.500 0.255 0.000 2.081 101 R HA -0.066 4.274 4.340 0.000 0.000 0.235 101 R C 2.765 179.122 176.300 0.094 0.000 1.131 101 R CA 1.830 58.083 56.100 0.255 0.000 0.960 101 R CB -0.505 29.925 30.300 0.218 0.000 0.856 101 R HN 0.382 nan 8.270 nan 0.000 0.436 102 S N -0.008 115.716 115.700 0.041 0.000 2.359 102 S HA -0.061 4.409 4.470 0.000 0.000 0.224 102 S C 0.798 175.316 174.600 -0.136 0.000 1.035 102 S CA 1.180 59.383 58.200 0.005 0.000 1.018 102 S CB -0.155 63.059 63.200 0.024 0.000 0.876 102 S HN 0.398 nan 8.310 nan 0.000 0.448 106 G N 1.911 110.747 108.800 0.059 0.000 2.446 106 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 106 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 106 G C 1.214 176.298 174.900 0.306 0.000 1.168 106 G CA 1.252 46.468 45.100 0.192 0.000 0.771 106 G HN 0.287 nan 8.290 nan 0.000 0.551 107 L N 0.117 121.509 121.223 0.283 0.000 2.017 107 L HA -0.113 4.227 4.340 0.000 0.000 0.208 107 L C 3.036 180.177 176.870 0.453 0.000 1.073 107 L CA 0.637 55.740 54.840 0.438 0.000 0.745 107 L CB -0.646 41.628 42.059 0.358 0.000 0.894 107 L HN 0.101 nan 8.230 nan 0.000 0.432 108 V N -0.027 120.066 119.914 0.298 0.000 2.287 108 V HA -0.313 3.807 4.120 0.000 0.000 0.248 108 V C 2.137 178.333 176.094 0.169 0.000 1.053 108 V CA 2.030 64.477 62.300 0.246 0.000 1.027 108 V CB -0.535 31.383 31.823 0.158 0.000 0.646 108 V HN 0.460 nan 8.190 nan 0.000 0.447 109 D N 0.387 120.851 120.400 0.106 0.000 2.144 109 D HA -0.086 4.554 4.640 0.000 0.000 0.200 109 D C 2.187 178.436 176.300 -0.084 0.000 0.978 109 D CA 1.567 55.580 54.000 0.021 0.000 0.833 109 D CB -0.540 40.266 40.800 0.009 0.000 0.961 109 D HN 0.483 nan 8.370 nan 0.000 0.470 110 G N 0.051 108.750 108.800 -0.168 0.000 2.402 110 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 110 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 110 G C 1.383 175.792 174.900 -0.819 0.000 1.162 110 G CA 0.099 44.772 45.100 -0.712 0.000 0.777 110 G HN 0.150 nan 8.290 nan 0.000 0.539 111 F N 1.951 121.665 119.950 -0.393 0.000 2.216 111 F HA -0.028 4.499 4.527 0.000 0.000 0.300 111 F C 3.021 178.736 175.800 -0.142 0.000 1.085 111 F CA 1.311 59.177 58.000 -0.224 0.000 1.326 111 F CB -0.240 38.761 39.000 0.003 0.000 1.027 111 F HN 0.077 nan 8.300 nan 0.000 0.497 112 S N 0.150 115.889 115.700 0.065 0.000 2.402 112 S HA -0.119 4.351 4.470 0.000 0.000 0.229 112 S C 2.161 176.766 174.600 0.008 0.000 1.021 112 S CA 0.941 59.175 58.200 0.055 0.000 0.974 112 S CB -0.395 62.835 63.200 0.051 0.000 0.800 112 S HN 0.296 nan 8.310 nan 0.000 0.484 113 I N 1.460 121.971 120.570 -0.099 0.000 2.202 113 I HA -0.173 3.997 4.170 0.000 0.000 0.242 113 I C 2.061 178.135 176.117 -0.071 0.000 1.091 113 I CA 1.055 62.284 61.300 -0.118 0.000 1.368 113 I CB -0.393 37.484 38.000 -0.205 0.000 1.058 113 I HN 0.234 nan 8.210 nan 0.000 0.410 114 L N 0.169 121.291 121.223 -0.169 0.000 2.012 114 L HA -0.258 4.082 4.340 0.000 0.000 0.210 114 L C 2.588 179.503 176.870 0.075 0.000 1.073 114 L CA 1.519 56.301 54.840 -0.097 0.000 0.748 114 L CB -0.752 41.160 42.059 -0.245 0.000 0.891 114 L HN 0.276 nan 8.230 nan 0.000 0.431 115 L N -1.109 120.179 121.223 0.108 0.000 2.012 115 L HA -0.284 4.056 4.340 0.000 0.000 0.210 115 L C 2.832 179.779 176.870 0.128 0.000 1.073 115 L CA 1.367 56.286 54.840 0.132 0.000 0.748 115 L CB -0.906 41.227 42.059 0.123 0.000 0.891 115 L HN 0.391 nan 8.230 nan 0.000 0.431 116 H N 0.385 119.472 119.070 0.029 0.000 2.319 116 H HA -0.202 4.354 4.556 0.000 0.000 0.297 116 H C 2.202 177.547 175.328 0.027 0.000 1.097 116 H CA 2.093 58.154 56.048 0.022 0.000 1.285 116 H CB 0.164 29.928 29.762 0.004 0.000 1.368 116 H HN 0.460 nan 8.280 nan 0.000 0.495 117 Q N -0.010 119.913 119.800 0.205 0.000 2.119 117 Q HA -0.139 4.202 4.340 0.000 0.000 0.201 117 Q C 2.497 178.553 176.000 0.094 0.000 0.972 117 Q CA 1.116 57.007 55.803 0.147 0.000 0.847 117 Q CB 0.040 28.855 28.738 0.129 0.000 0.903 117 Q HN 0.624 nan 8.270 nan 0.000 0.433 118 Q N 0.286 120.154 119.800 0.114 0.000 2.084 118 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 118 Q C 2.046 178.076 176.000 0.049 0.000 0.978 118 Q CA 1.093 56.963 55.803 0.112 0.000 0.844 118 Q CB -0.007 28.841 28.738 0.183 0.000 0.898 118 Q HN 0.245 nan 8.270 nan 0.000 0.426 119 R N 0.445 120.956 120.500 0.018 0.000 2.081 119 R HA -0.131 4.209 4.340 0.000 0.000 0.235 119 R C 1.709 177.981 176.300 -0.047 0.000 1.131 119 R CA 1.386 57.471 56.100 -0.025 0.000 0.960 119 R CB -0.096 30.166 30.300 -0.062 0.000 0.856 119 R HN 0.249 nan 8.270 nan 0.000 0.436 120 D N 0.609 120.969 120.400 -0.067 0.000 2.117 120 D HA -0.126 4.514 4.640 0.000 0.000 0.197 120 D C 1.854 178.145 176.300 -0.014 0.000 0.987 120 D CA 1.125 55.094 54.000 -0.052 0.000 0.829 120 D CB -0.092 40.684 40.800 -0.039 0.000 0.961 120 D HN 0.198 nan 8.370 nan 0.000 0.460 121 I N 0.273 120.847 120.570 0.006 0.000 2.252 121 I HA -0.222 3.948 4.170 0.000 0.000 0.245 121 I C 2.321 178.436 176.117 -0.004 0.000 1.102 121 I CA 0.384 61.690 61.300 0.010 0.000 1.385 121 I CB -0.112 37.903 38.000 0.025 0.000 1.064 121 I HN 0.009 nan 8.210 nan 0.000 0.414 122 L N 1.070 122.289 121.223 -0.007 0.000 2.042 122 L HA -0.259 4.081 4.340 0.000 0.000 0.210 122 L C 2.434 179.294 176.870 -0.016 0.000 1.076 122 L CA 2.022 56.853 54.840 -0.015 0.000 0.749 122 L CB -0.658 41.394 42.059 -0.012 0.000 0.893 122 L HN 0.279 nan 8.230 nan 0.000 0.432 123 E N -0.902 119.287 120.200 -0.017 0.000 2.051 123 E HA -0.263 4.087 4.350 0.000 0.000 0.192 123 E C 2.198 178.791 176.600 -0.013 0.000 0.991 123 E CA 1.472 57.861 56.400 -0.017 0.000 0.799 123 E CB -0.267 29.419 29.700 -0.024 0.000 0.748 123 E HN 0.457 nan 8.360 nan 0.000 0.449 124 L N 0.838 122.055 121.223 -0.010 0.000 2.046 124 L HA -0.060 4.280 4.340 0.000 0.000 0.208 124 L C 2.256 179.122 176.870 -0.007 0.000 1.077 124 L CA 2.195 57.031 54.840 -0.006 0.000 0.747 124 L CB -0.741 41.318 42.059 -0.001 0.000 0.896 124 L HN 0.183 nan 8.230 nan 0.000 0.432 125 A N -0.518 122.296 122.820 -0.010 0.000 1.933 125 A HA -0.069 4.251 4.320 0.000 0.000 0.218 125 A C 2.337 179.913 177.584 -0.013 0.000 1.175 125 A CA 1.519 53.548 52.037 -0.013 0.000 0.628 125 A CB -1.575 17.413 19.000 -0.019 0.000 0.814 125 A HN 0.535 nan 8.150 nan 0.000 0.444 126 G N -0.482 108.310 108.800 -0.013 0.000 2.418 126 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 126 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 126 G C 1.390 176.285 174.900 -0.009 0.000 1.158 126 G CA 0.971 46.064 45.100 -0.012 0.000 0.771 126 G HN 0.658 nan 8.290 nan 0.000 0.545 127 E N -0.128 120.067 120.200 -0.008 0.000 2.153 127 E HA -0.112 4.238 4.350 0.000 0.000 0.194 127 E C 2.598 179.195 176.600 -0.006 0.000 0.988 127 E CA 1.505 57.901 56.400 -0.006 0.000 0.811 127 E CB -0.066 29.631 29.700 -0.005 0.000 0.746 127 E HN 0.611 nan 8.360 nan 0.000 0.466 128 T N -3.882 110.669 114.554 -0.006 0.000 3.069 128 T HA 0.314 4.664 4.350 0.000 0.000 0.252 128 T C 1.362 176.058 174.700 -0.006 0.000 1.053 128 T CA 0.236 62.333 62.100 -0.005 0.000 0.964 128 T CB 0.885 69.750 68.868 -0.004 0.000 1.005 128 T HN 0.227 nan 8.240 nan 0.000 0.532 129 G N 1.908 110.703 108.800 -0.008 0.000 2.147 129 G HA2 -0.227 3.733 3.960 0.000 0.000 0.244 129 G HA3 -0.227 3.733 3.960 0.000 0.000 0.244 129 G C -0.171 174.722 174.900 -0.011 0.000 1.005 129 G CA 0.047 45.142 45.100 -0.009 0.000 0.713 129 G HN 0.659 nan 8.290 nan 0.000 0.515 130 D N 0.375 120.767 120.400 -0.012 0.000 2.508 130 D HA 0.356 4.996 4.640 0.000 0.000 0.224 130 D C 1.434 177.721 176.300 -0.020 0.000 1.171 130 D CA -0.312 53.679 54.000 -0.015 0.000 1.006 130 D CB 0.506 41.297 40.800 -0.015 0.000 1.073 130 D HN 0.349 nan 8.370 nan 0.000 0.513 131 E N 2.006 122.194 120.200 -0.019 0.000 2.106 131 E HA -0.078 4.272 4.350 0.000 0.000 0.192 131 E C 1.981 178.563 176.600 -0.030 0.000 0.984 131 E CA 1.493 57.880 56.400 -0.022 0.000 0.806 131 E CB -0.362 29.327 29.700 -0.018 0.000 0.750 131 E HN 0.534 nan 8.360 nan 0.000 0.458 132 G N -0.784 107.999 108.800 -0.030 0.000 2.418 132 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 132 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 132 G C 1.702 176.569 174.900 -0.056 0.000 1.158 132 G CA 1.354 46.432 45.100 -0.038 0.000 0.771 132 G HN 0.350 nan 8.290 nan 0.000 0.545 133 T N 0.446 114.969 114.554 -0.051 0.000 2.812 133 T HA -0.085 4.265 4.350 0.000 0.000 0.264 133 T C 2.648 177.301 174.700 -0.079 0.000 1.042 133 T CA 1.447 63.507 62.100 -0.067 0.000 1.140 133 T CB -0.285 68.556 68.868 -0.044 0.000 0.870 133 T HN 0.308 nan 8.240 nan 0.000 0.445 134 S N 1.085 116.752 115.700 -0.055 0.000 2.359 134 S HA -0.124 4.346 4.470 0.000 0.000 0.224 134 S C 2.392 176.953 174.600 -0.064 0.000 1.035 134 S CA 1.413 59.583 58.200 -0.050 0.000 1.018 134 S CB -0.550 62.630 63.200 -0.032 0.000 0.876 134 S HN 0.522 nan 8.310 nan 0.000 0.448 135 A N 1.138 123.920 122.820 -0.064 0.000 1.933 135 A HA 0.129 4.449 4.320 0.000 0.000 0.218 135 A C 1.213 178.732 177.584 -0.108 0.000 1.175 135 A CA 0.884 52.883 52.037 -0.064 0.000 0.628 135 A CB -0.697 18.275 19.000 -0.047 0.000 0.814 135 A HN 0.532 nan 8.150 nan 0.000 0.444 139 D N 1.010 121.428 120.400 0.030 0.000 2.104 139 D HA -0.027 4.613 4.640 0.000 0.000 0.194 139 D C 1.560 178.014 176.300 0.258 0.000 0.994 139 D CA 1.619 55.688 54.000 0.114 0.000 0.830 139 D CB -0.386 40.482 40.800 0.114 0.000 0.959 139 D HN 0.465 nan 8.370 nan 0.000 0.452 140 Y N 0.811 121.154 120.300 0.071 0.000 2.145 140 Y HA -0.052 4.498 4.550 0.000 0.000 0.286 140 Y C 2.535 178.498 175.900 0.104 0.000 1.145 140 Y CA -0.038 58.131 58.100 0.116 0.000 1.148 140 Y CB -0.967 37.590 38.460 0.161 0.000 0.981 140 Y HN 0.005 nan 8.280 nan 0.000 0.507 141 I N 0.423 121.138 120.570 0.241 0.000 2.179 141 I HA -0.347 3.823 4.170 0.000 0.000 0.242 141 I C 2.679 178.860 176.117 0.107 0.000 1.088 141 I CA 1.835 63.225 61.300 0.151 0.000 1.357 141 I CB -0.393 37.667 38.000 0.101 0.000 1.051 141 I HN 0.157 nan 8.210 nan 0.000 0.409 142 R N 1.301 121.858 120.500 0.096 0.000 2.096 142 R HA -0.179 4.161 4.340 0.000 0.000 0.235 142 R C 1.767 178.108 176.300 0.067 0.000 1.127 142 R CA 1.662 57.803 56.100 0.068 0.000 0.968 142 R CB -0.698 29.635 30.300 0.056 0.000 0.861 142 R HN 0.415 nan 8.270 nan 0.000 0.440 143 E N 0.934 121.183 120.200 0.083 0.000 2.072 143 E HA -0.169 4.181 4.350 0.000 0.000 0.191 143 E C 2.202 178.800 176.600 -0.004 0.000 0.985 143 E CA 1.395 57.828 56.400 0.054 0.000 0.801 143 E CB 0.009 29.753 29.700 0.072 0.000 0.750 143 E HN 0.534 nan 8.360 nan 0.000 0.452 144 Q N 0.433 120.228 119.800 -0.008 0.000 2.187 144 Q HA -0.103 4.237 4.340 0.000 0.000 0.199 144 Q C 1.877 177.806 176.000 -0.119 0.000 0.957 144 Q CA 0.687 56.399 55.803 -0.152 0.000 0.857 144 Q CB 0.140 28.848 28.738 -0.050 0.000 0.929 144 Q HN 0.292 nan 8.270 nan 0.000 0.453 145 E N 1.146 121.346 120.200 -0.000 0.000 2.058 145 E HA -0.234 4.116 4.350 0.000 0.000 0.194 145 E C 1.883 178.533 176.600 0.083 0.000 0.997 145 E CA 1.039 57.463 56.400 0.040 0.000 0.801 145 E CB -0.037 29.695 29.700 0.053 0.000 0.746 145 E HN 0.176 nan 8.360 nan 0.000 0.450 146 K N 0.779 121.236 120.400 0.095 0.000 2.032 146 K HA -0.205 4.115 4.320 0.000 0.000 0.209 146 K C 2.251 178.954 176.600 0.171 0.000 1.048 146 K CA 1.032 57.452 56.287 0.220 0.000 0.927 146 K CB -0.142 32.467 32.500 0.181 0.000 0.712 146 K HN 0.027 nan 8.250 nan 0.000 0.441 147 L N 1.098 122.296 121.223 -0.041 0.000 2.042 147 L HA -0.146 4.194 4.340 0.000 0.000 0.210 147 L C 2.056 178.821 176.870 -0.175 0.000 1.076 147 L CA 1.408 56.136 54.840 -0.187 0.000 0.749 147 L CB -0.444 41.381 42.059 -0.390 0.000 0.893 147 L HN 0.021 nan 8.230 nan 0.000 0.432 148 V N -1.053 118.784 119.914 -0.128 0.000 2.407 148 V HA -0.237 3.883 4.120 0.000 0.000 0.248 148 V C 1.400 177.537 176.094 0.072 0.000 1.055 148 V CA 1.191 63.480 62.300 -0.018 0.000 1.049 148 V CB -0.885 30.955 31.823 0.029 0.000 0.662 148 V HN 0.689 nan 8.190 nan 0.000 0.455 152 N N 1.149 119.872 118.700 0.039 0.000 2.244 152 N HA -0.060 4.680 4.740 0.000 0.000 0.183 152 N C 1.729 177.288 175.510 0.083 0.000 1.016 152 N CA 1.413 54.517 53.050 0.089 0.000 0.866 152 N CB 0.034 38.584 38.487 0.104 0.000 0.980 152 N HN 0.426 nan 8.380 nan 0.000 0.430 153 A N -0.189 122.633 122.820 0.003 0.000 1.898 153 A HA -0.166 4.154 4.320 0.000 0.000 0.216 153 A C 1.949 179.565 177.584 0.054 0.000 1.181 153 A CA 1.027 53.069 52.037 0.008 0.000 0.620 153 A CB -1.103 17.824 19.000 -0.121 0.000 0.819 153 A HN 0.614 nan 8.150 nan 0.000 0.442 154 W N 0.477 121.707 121.300 -0.117 0.000 2.342 154 W HA -0.126 4.534 4.660 0.000 0.000 0.297 154 W C 1.511 178.003 176.519 -0.045 0.000 1.213 154 W CA 1.750 59.043 57.345 -0.086 0.000 1.251 154 W CB -0.113 29.285 29.460 -0.103 0.000 1.136 154 W HN 0.243 nan 8.180 nan 0.000 0.526 155 L N 0.945 122.352 121.223 0.307 0.000 2.478 155 L HA -0.064 4.276 4.340 0.000 0.000 0.223 155 L C 1.621 178.507 176.870 0.028 0.000 1.140 155 L CA 0.401 55.361 54.840 0.201 0.000 0.842 155 L CB -0.825 41.380 42.059 0.244 0.000 0.953 155 L HN -0.256 nan 8.230 nan 0.000 0.452 156 K N 0.000 120.400 120.400 0.000 0.000 2.780 156 K HA 0.000 4.320 4.320 0.000 0.000 0.191 156 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 156 K CB 0.000 32.502 32.500 0.004 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543