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 3i76_1_A DATA FIRST_RESID 2 DATA SEQUENCE KRYRTLLFDV DDTILDFQAA EALALRLLFE DQNIPLTNDM KAQYKTINQG DATA SEQUENCE LWRAFEEGKM TRDEVVNTRF SALLKEYGYE ADGALLEQKY RRFLEEGHQL DATA SEQUENCE IDGAFDLISN LQQQFDLYIV TNGVSHTQYK RLRDSGLFPF FKDIFVSEDT DATA SEQUENCE GFQKPMKEYF NYVFERIPQF SAEHTLIIGD SLTADIKGGQ LAGLDTCWMN DATA SEQUENCE PDMKXXXXXI IPTYEIRKLE ELYHILNI 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.500 176.600 -0.166 0.000 0.988 2 K CA 0.000 56.190 56.287 -0.162 0.000 0.838 2 K CB 0.000 32.320 32.500 -0.300 0.000 1.064 3 R N 1.500 121.915 120.500 -0.141 0.000 2.472 3 R HA 0.414 4.753 4.340 -0.002 0.000 0.294 3 R C -1.424 174.917 176.300 0.069 0.000 1.243 3 R CA -0.794 55.301 56.100 -0.008 0.000 1.023 3 R CB -0.387 29.928 30.300 0.025 0.000 1.157 3 R HN 0.434 nan 8.270 nan 0.000 0.530 4 Y N 0.726 121.189 120.300 0.272 0.000 2.578 4 Y HA 0.166 4.715 4.550 -0.001 0.000 0.339 4 Y C 1.753 177.900 175.900 0.412 0.000 1.231 4 Y CA 0.341 58.620 58.100 0.298 0.000 1.461 4 Y CB 1.054 39.615 38.460 0.170 0.000 1.323 4 Y HN 0.585 nan 8.280 nan 0.000 0.590 5 R N -0.248 120.542 120.500 0.484 0.000 2.369 5 R HA 0.183 4.522 4.340 -0.002 0.000 0.210 5 R C -0.429 176.134 176.300 0.439 0.000 0.881 5 R CA 0.399 56.722 56.100 0.372 0.000 1.031 5 R CB 0.642 31.035 30.300 0.154 0.000 1.184 5 R HN 0.544 nan 8.270 nan 0.000 0.581 6 T N 1.757 116.554 114.554 0.406 0.000 2.841 6 T HA 0.496 4.845 4.350 -0.002 0.000 0.285 6 T C -0.784 174.096 174.700 0.300 0.000 0.991 6 T CA -0.490 61.853 62.100 0.406 0.000 0.966 6 T CB 1.968 71.064 68.868 0.379 0.000 0.962 6 T HN -0.039 nan 8.240 nan 0.000 0.438 7 L N 4.029 125.435 121.223 0.306 0.000 2.325 7 L HA 0.581 4.920 4.340 -0.002 0.000 0.281 7 L C -0.667 176.381 176.870 0.297 0.000 1.004 7 L CA -0.939 53.970 54.840 0.115 0.000 0.823 7 L CB 1.492 43.548 42.059 -0.005 0.000 1.236 7 L HN 0.397 nan 8.230 nan 0.000 0.415 8 L N 3.645 124.960 121.223 0.153 0.000 2.265 8 L HA 0.495 4.834 4.340 -0.002 0.000 0.289 8 L C -0.907 176.013 176.870 0.084 0.000 1.033 8 L CA -0.210 54.806 54.840 0.293 0.000 0.814 8 L CB 0.907 43.160 42.059 0.324 0.000 1.203 8 L HN 0.399 nan 8.230 nan 0.000 0.423 9 F N 1.067 121.165 119.950 0.246 0.000 2.427 9 F HA 0.237 4.763 4.527 -0.002 0.000 0.346 9 F C 0.679 176.537 175.800 0.096 0.000 1.120 9 F CA -0.644 57.452 58.000 0.160 0.000 1.033 9 F CB 1.457 40.571 39.000 0.190 0.000 1.126 9 F HN 0.460 nan 8.300 nan 0.000 0.462 10 D N 1.802 122.341 120.400 0.232 0.000 2.390 10 D HA 0.094 4.732 4.640 -0.002 0.000 0.236 10 D C 0.633 177.009 176.300 0.126 0.000 1.189 10 D CA 0.151 54.236 54.000 0.143 0.000 0.887 10 D CB 1.237 42.100 40.800 0.105 0.000 1.198 10 D HN 0.243 nan 8.370 nan 0.000 0.444 11 V N 1.325 121.258 119.914 0.032 0.000 2.398 11 V HA 0.032 4.151 4.120 -0.002 0.000 0.236 11 V C 0.377 176.485 176.094 0.023 0.000 1.054 11 V CA 0.808 63.111 62.300 0.005 0.000 1.060 11 V CB -0.326 31.473 31.823 -0.040 0.000 0.707 11 V HN 0.587 nan 8.190 nan 0.000 0.480 12 D N 1.376 121.749 120.400 -0.046 0.000 2.317 12 D HA 0.184 4.823 4.640 -0.002 0.000 0.252 12 D C 0.027 176.333 176.300 0.011 0.000 1.174 12 D CA 0.293 54.266 54.000 -0.044 0.000 0.866 12 D CB 0.981 41.555 40.800 -0.377 0.000 1.127 12 D HN 0.313 nan 8.370 nan 0.000 0.467 13 D N 1.472 121.941 120.400 0.115 0.000 3.059 13 D HA -0.157 4.482 4.640 -0.002 0.000 0.220 13 D C 0.876 177.229 176.300 0.088 0.000 1.169 13 D CA 1.194 55.258 54.000 0.107 0.000 0.902 13 D CB -1.017 39.845 40.800 0.104 0.000 1.116 13 D HN 0.392 nan 8.370 nan 0.000 0.417 14 T N -0.913 113.701 114.554 0.100 0.000 3.151 14 T HA 0.214 4.563 4.350 -0.002 0.000 0.239 14 T C 1.975 176.760 174.700 0.140 0.000 0.979 14 T CA 0.688 62.867 62.100 0.131 0.000 1.194 14 T CB 0.449 69.420 68.868 0.171 0.000 0.982 14 T HN 0.418 nan 8.240 nan 0.000 0.428 15 I N -1.635 119.011 120.570 0.128 0.000 4.312 15 I HA 0.459 4.628 4.170 -0.002 0.000 0.324 15 I C -0.138 176.040 176.117 0.101 0.000 1.298 15 I CA -0.082 61.276 61.300 0.096 0.000 1.231 15 I CB 0.334 38.364 38.000 0.050 0.000 1.152 15 I HN 0.008 nan 8.210 nan 0.000 0.421 16 L N 2.184 123.473 121.223 0.110 0.000 2.334 16 L HA 0.423 4.762 4.340 -0.002 0.000 0.276 16 L C -0.666 176.289 176.870 0.142 0.000 1.014 16 L CA -0.544 54.374 54.840 0.131 0.000 0.815 16 L CB 1.760 43.907 42.059 0.147 0.000 1.268 16 L HN -0.014 nan 8.230 nan 0.000 0.428 17 D N 1.578 122.051 120.400 0.121 0.000 2.517 17 D HA -0.000 4.639 4.640 -0.002 0.000 0.220 17 D C 0.631 177.000 176.300 0.115 0.000 1.158 17 D CA 0.009 54.071 54.000 0.103 0.000 0.992 17 D CB 0.255 41.088 40.800 0.055 0.000 1.058 17 D HN 0.355 nan 8.370 nan 0.000 0.516 18 F N 2.404 122.373 119.950 0.032 0.000 2.234 18 F HA -0.152 4.374 4.527 -0.002 0.000 0.299 18 F C 1.980 177.810 175.800 0.051 0.000 1.087 18 F CA 1.033 59.054 58.000 0.037 0.000 1.340 18 F CB 0.325 39.337 39.000 0.020 0.000 1.031 18 F HN 0.260 nan 8.300 nan 0.000 0.500 19 Q N 0.629 120.473 119.800 0.073 0.000 2.096 19 Q HA -0.205 4.134 4.340 -0.002 0.000 0.204 19 Q C 2.538 178.492 176.000 -0.077 0.000 0.982 19 Q CA 1.681 57.491 55.803 0.012 0.000 0.850 19 Q CB -1.242 27.533 28.738 0.061 0.000 0.901 19 Q HN 0.528 nan 8.270 nan 0.000 0.422 20 A N 1.017 123.798 122.820 -0.066 0.000 1.877 20 A HA -0.076 4.243 4.320 -0.002 0.000 0.216 20 A C 2.368 179.872 177.584 -0.133 0.000 1.186 20 A CA 2.088 54.078 52.037 -0.078 0.000 0.620 20 A CB -0.834 18.134 19.000 -0.052 0.000 0.822 20 A HN 0.373 nan 8.150 nan 0.000 0.443 21 A N -0.221 122.486 122.820 -0.189 0.000 1.883 21 A HA -0.243 4.076 4.320 -0.002 0.000 0.217 21 A C 2.079 179.485 177.584 -0.296 0.000 1.186 21 A CA 2.030 53.923 52.037 -0.240 0.000 0.624 21 A CB -0.653 18.192 19.000 -0.258 0.000 0.822 21 A HN 0.711 nan 8.150 nan 0.000 0.444 22 E N -0.166 119.765 120.200 -0.449 0.000 2.051 22 E HA -0.123 4.226 4.350 -0.002 0.000 0.192 22 E C 2.161 178.733 176.600 -0.045 0.000 0.991 22 E CA 1.140 57.388 56.400 -0.253 0.000 0.799 22 E CB -0.323 29.194 29.700 -0.305 0.000 0.748 22 E HN 0.508 nan 8.360 nan 0.000 0.449 23 A N 1.270 124.047 122.820 -0.072 0.000 1.892 23 A HA -0.212 4.107 4.320 -0.002 0.000 0.218 23 A C 2.191 179.737 177.584 -0.063 0.000 1.188 23 A CA 1.670 53.679 52.037 -0.048 0.000 0.631 23 A CB -0.831 18.138 19.000 -0.050 0.000 0.822 23 A HN 0.418 nan 8.150 nan 0.000 0.447 24 L N -0.449 120.722 121.223 -0.087 0.000 2.056 24 L HA -0.005 4.334 4.340 -0.002 0.000 0.207 24 L C 2.656 179.458 176.870 -0.112 0.000 1.078 24 L CA 2.261 57.038 54.840 -0.105 0.000 0.749 24 L CB -0.827 41.164 42.059 -0.112 0.000 0.901 24 L HN 0.337 nan 8.230 nan 0.000 0.433 25 A N -0.670 122.104 122.820 -0.077 0.000 1.930 25 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 25 A C 2.272 179.933 177.584 0.128 0.000 1.175 25 A CA 1.779 53.788 52.037 -0.045 0.000 0.627 25 A CB -0.821 18.033 19.000 -0.242 0.000 0.815 25 A HN 0.497 nan 8.150 nan 0.000 0.443 26 L N -0.958 120.397 121.223 0.219 0.000 2.017 26 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 26 L C 2.801 179.725 176.870 0.091 0.000 1.073 26 L CA 1.871 56.824 54.840 0.188 0.000 0.745 26 L CB -0.433 41.629 42.059 0.005 0.000 0.894 26 L HN 0.515 nan 8.230 nan 0.000 0.432 27 R N 0.628 121.101 120.500 -0.044 0.000 2.083 27 R HA -0.182 4.157 4.340 -0.002 0.000 0.237 27 R C 2.301 178.523 176.300 -0.130 0.000 1.137 27 R CA 1.550 57.597 56.100 -0.089 0.000 0.951 27 R CB -0.319 29.910 30.300 -0.118 0.000 0.851 27 R HN 0.285 nan 8.270 nan 0.000 0.434 28 L N 0.772 121.818 121.223 -0.296 0.000 2.083 28 L HA -0.169 4.170 4.340 -0.002 0.000 0.209 28 L C 2.515 179.042 176.870 -0.572 0.000 1.083 28 L CA 0.558 55.019 54.840 -0.632 0.000 0.752 28 L CB -0.512 40.816 42.059 -1.220 0.000 0.899 28 L HN 0.295 nan 8.230 nan 0.000 0.433 29 L N -0.623 120.461 121.223 -0.231 0.000 2.017 29 L HA -0.176 4.163 4.340 -0.002 0.000 0.208 29 L C 2.276 179.074 176.870 -0.119 0.000 1.073 29 L CA 1.891 56.727 54.840 -0.006 0.000 0.745 29 L CB -0.532 41.526 42.059 -0.001 0.000 0.894 29 L HN -0.019 nan 8.230 nan 0.000 0.432 30 F N 0.286 120.124 119.950 -0.187 0.000 2.206 30 F HA -0.098 4.428 4.527 -0.002 0.000 0.298 30 F C 2.442 178.152 175.800 -0.149 0.000 1.090 30 F CA 1.381 59.274 58.000 -0.179 0.000 1.323 30 F CB -0.529 38.362 39.000 -0.181 0.000 1.028 30 F HN 0.182 nan 8.300 nan 0.000 0.492 31 E N 0.007 120.214 120.200 0.011 0.000 2.058 31 E HA -0.301 4.048 4.350 -0.002 0.000 0.194 31 E C 1.773 178.343 176.600 -0.050 0.000 0.997 31 E CA 1.718 58.093 56.400 -0.042 0.000 0.801 31 E CB -0.340 29.305 29.700 -0.092 0.000 0.746 31 E HN 0.384 nan 8.360 nan 0.000 0.450 32 D N 0.122 120.488 120.400 -0.057 0.000 2.133 32 D HA -0.189 4.450 4.640 -0.002 0.000 0.195 32 D C 1.768 178.039 176.300 -0.047 0.000 0.997 32 D CA 1.137 55.134 54.000 -0.006 0.000 0.840 32 D CB 0.182 41.045 40.800 0.106 0.000 0.947 32 D HN 0.008 nan 8.370 nan 0.000 0.452 33 Q N -0.210 119.520 119.800 -0.116 0.000 2.403 33 Q HA 0.024 4.363 4.340 -0.002 0.000 0.203 33 Q C 0.393 176.324 176.000 -0.115 0.000 0.932 33 Q CA 0.183 55.891 55.803 -0.158 0.000 0.945 33 Q CB 0.087 28.636 28.738 -0.315 0.000 1.045 33 Q HN 0.333 nan 8.270 nan 0.000 0.511 34 N N 0.413 119.073 118.700 -0.068 0.000 2.727 34 N HA -0.194 4.545 4.740 -0.002 0.000 0.249 34 N C -1.329 174.166 175.510 -0.025 0.000 1.048 34 N CA 0.348 53.381 53.050 -0.029 0.000 0.714 34 N CB -1.208 37.272 38.487 -0.011 0.000 0.959 34 N HN 0.255 nan 8.380 nan 0.000 0.544 35 I N 0.407 120.948 120.570 -0.049 0.000 2.362 35 I HA 0.359 4.528 4.170 -0.002 0.000 0.289 35 I C -1.959 174.225 176.117 0.112 0.000 0.994 35 I CA -2.115 59.161 61.300 -0.041 0.000 1.158 35 I CB 1.659 39.486 38.000 -0.289 0.000 1.315 35 I HN -0.048 nan 8.210 nan 0.000 0.451 36 P HA 0.036 nan 4.420 nan 0.000 0.264 36 P C -0.885 176.397 177.300 -0.029 0.000 1.193 36 P CA -0.199 62.926 63.100 0.041 0.000 0.763 36 P CB 0.500 32.230 31.700 0.051 0.000 0.810 37 L N 4.855 125.982 121.223 -0.161 0.000 2.294 37 L HA 0.447 4.786 4.340 -0.002 0.000 0.283 37 L C 0.131 176.826 176.870 -0.292 0.000 1.015 37 L CA -0.022 54.556 54.840 -0.437 0.000 0.831 37 L CB 0.591 42.244 42.059 -0.676 0.000 1.217 37 L HN 0.402 nan 8.230 nan 0.000 0.420 38 T N 0.039 114.429 114.554 -0.274 0.000 2.927 38 T HA 0.246 4.595 4.350 -0.002 0.000 0.281 38 T C 0.984 175.589 174.700 -0.157 0.000 0.998 38 T CA -0.527 61.473 62.100 -0.168 0.000 1.019 38 T CB 0.930 69.729 68.868 -0.116 0.000 1.061 38 T HN 0.618 nan 8.240 nan 0.000 0.518 39 N N 0.203 118.849 118.700 -0.091 0.000 2.166 39 N HA -0.186 4.553 4.740 -0.002 0.000 0.186 39 N C 1.344 176.832 175.510 -0.037 0.000 1.019 39 N CA 1.629 54.643 53.050 -0.061 0.000 0.856 39 N CB -0.226 38.242 38.487 -0.032 0.000 0.993 39 N HN 0.821 nan 8.380 nan 0.000 0.426 40 D N 0.449 120.837 120.400 -0.020 0.000 2.117 40 D HA -0.116 4.523 4.640 -0.002 0.000 0.197 40 D C 2.219 178.532 176.300 0.022 0.000 0.987 40 D CA 1.268 55.287 54.000 0.032 0.000 0.829 40 D CB -0.002 40.850 40.800 0.086 0.000 0.961 40 D HN 0.260 nan 8.370 nan 0.000 0.460 41 M N -0.141 119.383 119.600 -0.126 0.000 2.117 41 M HA -0.109 4.370 4.480 -0.002 0.000 0.262 41 M C 2.165 178.420 176.300 -0.075 0.000 1.065 41 M CA 1.310 56.469 55.300 -0.235 0.000 1.114 41 M CB -0.090 32.190 32.600 -0.534 0.000 1.361 41 M HN -0.044 nan 8.290 nan 0.000 0.408 42 K N 0.331 120.669 120.400 -0.102 0.000 2.032 42 K HA -0.145 4.174 4.320 -0.002 0.000 0.209 42 K C 2.142 178.803 176.600 0.101 0.000 1.048 42 K CA 1.631 57.915 56.287 -0.005 0.000 0.927 42 K CB -0.450 32.021 32.500 -0.048 0.000 0.712 42 K HN 0.328 nan 8.250 nan 0.000 0.441 43 A N 1.589 124.449 122.820 0.068 0.000 1.902 43 A HA -0.203 4.116 4.320 -0.002 0.000 0.217 43 A C 2.142 179.787 177.584 0.102 0.000 1.181 43 A CA 1.385 53.470 52.037 0.081 0.000 0.623 43 A CB -0.323 18.714 19.000 0.062 0.000 0.818 43 A HN 0.208 nan 8.150 nan 0.000 0.443 44 Q N -1.560 118.320 119.800 0.134 0.000 2.079 44 Q HA -0.152 4.187 4.340 -0.002 0.000 0.200 44 Q C 1.895 177.980 176.000 0.142 0.000 0.974 44 Q CA 1.685 57.581 55.803 0.154 0.000 0.840 44 Q CB -0.869 28.019 28.738 0.252 0.000 0.898 44 Q HN 0.837 nan 8.270 nan 0.000 0.430 45 Y N 2.681 123.025 120.300 0.073 0.000 2.114 45 Y HA -0.356 4.193 4.550 -0.002 0.000 0.282 45 Y C 2.341 178.269 175.900 0.047 0.000 1.165 45 Y CA 2.537 60.667 58.100 0.051 0.000 1.148 45 Y CB -0.142 38.348 38.460 0.050 0.000 0.972 45 Y HN 0.167 nan 8.280 nan 0.000 0.504 46 K N -0.825 119.564 120.400 -0.018 0.000 2.097 46 K HA -0.093 4.226 4.320 -0.002 0.000 0.205 46 K C 1.749 178.292 176.600 -0.095 0.000 1.050 46 K CA 2.096 58.333 56.287 -0.084 0.000 0.938 46 K CB -0.788 31.759 32.500 0.079 0.000 0.718 46 K HN 0.226 nan 8.250 nan 0.000 0.442 47 T N 1.105 115.637 114.554 -0.035 0.000 2.777 47 T HA 0.003 4.352 4.350 -0.002 0.000 0.266 47 T C 1.812 176.483 174.700 -0.049 0.000 1.040 47 T CA 1.530 63.620 62.100 -0.017 0.000 1.141 47 T CB -0.239 68.639 68.868 0.017 0.000 0.868 47 T HN 0.162 nan 8.240 nan 0.000 0.444 48 I N 1.480 121.997 120.570 -0.088 0.000 2.179 48 I HA -0.173 3.996 4.170 -0.002 0.000 0.242 48 I C 2.621 178.636 176.117 -0.170 0.000 1.088 48 I CA 1.127 62.363 61.300 -0.107 0.000 1.357 48 I CB -0.361 37.588 38.000 -0.086 0.000 1.051 48 I HN 0.194 nan 8.210 nan 0.000 0.409 49 N N 0.838 119.335 118.700 -0.340 0.000 2.084 49 N HA -0.223 4.516 4.740 -0.002 0.000 0.190 49 N C 1.893 177.445 175.510 0.070 0.000 1.030 49 N CA 1.624 54.520 53.050 -0.257 0.000 0.849 49 N CB -0.096 38.041 38.487 -0.582 0.000 1.012 49 N HN 0.292 nan 8.380 nan 0.000 0.423 50 Q N -0.882 118.935 119.800 0.029 0.000 2.135 50 Q HA -0.083 4.256 4.340 -0.002 0.000 0.204 50 Q C 2.026 178.094 176.000 0.113 0.000 0.981 50 Q CA 1.441 57.307 55.803 0.105 0.000 0.856 50 Q CB -0.407 28.361 28.738 0.050 0.000 0.902 50 Q HN 0.536 nan 8.270 nan 0.000 0.425 51 G N 0.747 109.574 108.800 0.044 0.000 2.402 51 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.216 51 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.216 51 G C 1.405 176.321 174.900 0.027 0.000 1.162 51 G CA 0.430 45.548 45.100 0.030 0.000 0.777 51 G HN 0.159 nan 8.290 nan 0.000 0.539 52 L N -1.275 119.938 121.223 -0.015 0.000 2.017 52 L HA -0.056 4.283 4.340 -0.002 0.000 0.208 52 L C 2.770 179.595 176.870 -0.075 0.000 1.073 52 L CA 1.101 55.883 54.840 -0.096 0.000 0.745 52 L CB -0.465 41.464 42.059 -0.216 0.000 0.894 52 L HN 0.292 nan 8.230 nan 0.000 0.432 53 W N 0.195 121.499 121.300 0.007 0.000 2.338 53 W HA -0.235 4.424 4.660 -0.002 0.000 0.304 53 W C 3.146 179.744 176.519 0.133 0.000 1.212 53 W CA 2.057 59.452 57.345 0.084 0.000 1.264 53 W CB -0.682 28.799 29.460 0.035 0.000 1.142 53 W HN 0.054 nan 8.180 nan 0.000 0.512 54 R N 0.451 121.102 120.500 0.253 0.000 2.091 54 R HA -0.039 4.300 4.340 -0.002 0.000 0.238 54 R C 1.970 178.326 176.300 0.093 0.000 1.136 54 R CA 2.176 58.364 56.100 0.146 0.000 0.959 54 R CB -1.803 28.551 30.300 0.091 0.000 0.856 54 R HN 0.280 nan 8.270 nan 0.000 0.437 55 A N 0.148 123.014 122.820 0.076 0.000 1.908 55 A HA -0.011 4.308 4.320 -0.002 0.000 0.218 55 A C 2.243 179.866 177.584 0.065 0.000 1.181 55 A CA 1.612 53.676 52.037 0.045 0.000 0.627 55 A CB -0.633 18.379 19.000 0.020 0.000 0.818 55 A HN 0.759 nan 8.150 nan 0.000 0.445 56 F N 1.116 121.027 119.950 -0.065 0.000 2.069 56 F HA -0.176 4.350 4.527 -0.002 0.000 0.298 56 F C 2.077 177.871 175.800 -0.009 0.000 1.113 56 F CA 2.266 60.223 58.000 -0.072 0.000 1.214 56 F CB -0.553 38.346 39.000 -0.168 0.000 0.978 56 F HN 0.373 nan 8.300 nan 0.000 0.474 57 E N -0.040 120.052 120.200 -0.179 0.000 2.130 57 E HA -0.248 4.100 4.350 -0.002 0.000 0.196 57 E C 1.804 178.295 176.600 -0.182 0.000 0.998 57 E CA 1.733 57.988 56.400 -0.242 0.000 0.806 57 E CB -0.292 29.395 29.700 -0.023 0.000 0.738 57 E HN 0.631 nan 8.360 nan 0.000 0.459 58 E N -0.805 119.338 120.200 -0.095 0.000 2.489 58 E HA 0.065 4.414 4.350 -0.002 0.000 0.193 58 E C 0.775 177.335 176.600 -0.067 0.000 1.057 58 E CA 0.257 56.620 56.400 -0.063 0.000 0.866 58 E CB 0.575 30.260 29.700 -0.026 0.000 0.916 58 E HN 0.355 nan 8.360 nan 0.000 0.500 59 G N 1.999 110.735 108.800 -0.106 0.000 2.147 59 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.244 59 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.244 59 G C 0.854 175.738 174.900 -0.026 0.000 1.005 59 G CA 0.252 45.308 45.100 -0.073 0.000 0.713 59 G HN 0.076 nan 8.290 nan 0.000 0.515 60 K N -1.071 119.321 120.400 -0.013 0.000 2.367 60 K HA 0.411 4.730 4.320 -0.002 0.000 0.194 60 K C 0.900 177.506 176.600 0.009 0.000 1.027 60 K CA 0.387 56.674 56.287 -0.001 0.000 1.075 60 K CB 0.573 33.072 32.500 -0.002 0.000 0.845 60 K HN 0.631 nan 8.250 nan 0.000 0.529 61 M N 0.590 120.209 119.600 0.032 0.000 2.465 61 M HA 0.119 4.598 4.480 -0.002 0.000 0.284 61 M C -0.909 175.457 176.300 0.110 0.000 1.212 61 M CA -0.401 54.923 55.300 0.040 0.000 0.910 61 M CB 2.188 34.800 32.600 0.020 0.000 1.725 61 M HN 0.045 nan 8.290 nan 0.000 0.477 62 T N -0.172 114.414 114.554 0.052 0.000 2.828 62 T HA 0.308 4.657 4.350 -0.002 0.000 0.290 62 T C 0.802 175.439 174.700 -0.105 0.000 1.019 62 T CA -0.386 61.752 62.100 0.062 0.000 1.031 62 T CB 1.214 70.077 68.868 -0.010 0.000 1.001 62 T HN 0.917 nan 8.240 nan 0.000 0.531 63 R N 0.164 120.493 120.500 -0.286 0.000 2.115 63 R HA -0.094 4.245 4.340 -0.002 0.000 0.230 63 R C 1.382 177.404 176.300 -0.462 0.000 1.111 63 R CA 1.441 57.066 56.100 -0.792 0.000 0.976 63 R CB -0.379 29.363 30.300 -0.930 0.000 0.870 63 R HN 0.719 nan 8.270 nan 0.000 0.445 64 D N 0.342 120.598 120.400 -0.240 0.000 2.123 64 D HA -0.214 4.425 4.640 -0.002 0.000 0.196 64 D C 1.620 177.826 176.300 -0.156 0.000 0.992 64 D CA 1.321 55.229 54.000 -0.153 0.000 0.833 64 D CB -0.147 40.603 40.800 -0.083 0.000 0.954 64 D HN 0.420 nan 8.370 nan 0.000 0.455 65 E N 0.451 120.557 120.200 -0.157 0.000 2.077 65 E HA -0.147 4.202 4.350 -0.002 0.000 0.193 65 E C 2.073 178.553 176.600 -0.201 0.000 0.989 65 E CA 0.837 57.155 56.400 -0.137 0.000 0.800 65 E CB 0.115 29.755 29.700 -0.101 0.000 0.746 65 E HN -0.005 nan 8.360 nan 0.000 0.452 66 V N 1.292 121.004 119.914 -0.336 0.000 2.231 66 V HA -0.314 3.805 4.120 -0.002 0.000 0.248 66 V C 2.643 178.522 176.094 -0.360 0.000 1.054 66 V CA 2.073 64.088 62.300 -0.476 0.000 1.015 66 V CB -0.801 30.440 31.823 -0.969 0.000 0.638 66 V HN 0.509 nan 8.190 nan 0.000 0.444 67 V N -1.295 118.434 119.914 -0.308 0.000 2.548 67 V HA -0.063 4.056 4.120 -0.002 0.000 0.249 67 V C 1.850 177.936 176.094 -0.014 0.000 1.055 67 V CA 2.126 64.364 62.300 -0.104 0.000 1.065 67 V CB -0.880 30.944 31.823 0.002 0.000 0.681 67 V HN 0.545 nan 8.190 nan 0.000 0.462 68 N N 1.107 119.785 118.700 -0.037 0.000 2.398 68 N HA 0.014 4.753 4.740 -0.002 0.000 0.188 68 N C 1.633 177.152 175.510 0.014 0.000 1.122 68 N CA 1.448 54.508 53.050 0.018 0.000 0.866 68 N CB 0.356 38.844 38.487 0.002 0.000 0.970 68 N HN 0.872 nan 8.380 nan 0.000 0.462 69 T N -2.558 111.974 114.554 -0.036 0.000 2.959 69 T HA 0.101 4.450 4.350 -0.002 0.000 0.254 69 T C 1.766 176.439 174.700 -0.044 0.000 1.003 69 T CA -0.385 61.700 62.100 -0.025 0.000 0.950 69 T CB 0.338 69.180 68.868 -0.044 0.000 1.090 69 T HN 0.166 nan 8.240 nan 0.000 0.503 70 R N 0.678 121.096 120.500 -0.136 0.000 2.096 70 R HA -0.067 4.272 4.340 -0.002 0.000 0.240 70 R C 1.553 177.757 176.300 -0.159 0.000 1.139 70 R CA 1.648 57.614 56.100 -0.223 0.000 0.952 70 R CB -1.126 28.944 30.300 -0.383 0.000 0.854 70 R HN 0.373 nan 8.270 nan 0.000 0.436 71 F N 2.379 122.393 119.950 0.107 0.000 2.234 71 F HA -0.035 4.491 4.527 -0.002 0.000 0.296 71 F C 2.919 178.760 175.800 0.068 0.000 1.089 71 F CA 1.356 59.406 58.000 0.084 0.000 1.343 71 F CB -0.436 38.548 39.000 -0.026 0.000 1.040 71 F HN 0.164 nan 8.300 nan 0.000 0.498 72 S N 0.380 116.203 115.700 0.204 0.000 2.368 72 S HA -0.150 4.319 4.470 -0.002 0.000 0.224 72 S C 2.301 176.979 174.600 0.130 0.000 1.029 72 S CA 0.803 59.087 58.200 0.140 0.000 0.988 72 S CB -1.115 62.141 63.200 0.093 0.000 0.838 72 S HN 0.255 nan 8.310 nan 0.000 0.462 73 A N 1.997 124.876 122.820 0.099 0.000 1.902 73 A HA 0.062 4.381 4.320 -0.002 0.000 0.217 73 A C 2.232 179.901 177.584 0.141 0.000 1.181 73 A CA 1.563 53.651 52.037 0.085 0.000 0.623 73 A CB -0.884 18.136 19.000 0.033 0.000 0.818 73 A HN 0.498 nan 8.150 nan 0.000 0.443 74 L N -0.208 121.134 121.223 0.199 0.000 1.994 74 L HA -0.102 4.237 4.340 -0.002 0.000 0.208 74 L C 2.249 179.362 176.870 0.406 0.000 1.071 74 L CA 1.851 56.879 54.840 0.313 0.000 0.745 74 L CB -0.485 41.811 42.059 0.394 0.000 0.892 74 L HN 0.384 nan 8.230 nan 0.000 0.431 75 L N -0.579 120.860 121.223 0.360 0.000 2.201 75 L HA -0.154 4.185 4.340 -0.002 0.000 0.212 75 L C 2.648 179.745 176.870 0.379 0.000 1.105 75 L CA 0.774 55.859 54.840 0.409 0.000 0.775 75 L CB -0.704 41.513 42.059 0.263 0.000 0.913 75 L HN 0.306 nan 8.230 nan 0.000 0.440 76 K N 0.868 121.411 120.400 0.238 0.000 2.063 76 K HA -0.202 4.116 4.320 -0.002 0.000 0.208 76 K C 1.747 178.398 176.600 0.085 0.000 1.048 76 K CA 1.541 57.915 56.287 0.145 0.000 0.928 76 K CB -0.064 32.492 32.500 0.094 0.000 0.713 76 K HN 0.449 nan 8.250 nan 0.000 0.442 77 E N -1.032 119.200 120.200 0.053 0.000 2.401 77 E HA -0.174 4.175 4.350 -0.002 0.000 0.199 77 E C 0.693 177.017 176.600 -0.460 0.000 1.023 77 E CA 0.860 57.150 56.400 -0.183 0.000 0.859 77 E CB -0.012 29.543 29.700 -0.243 0.000 0.780 77 E HN 0.403 nan 8.360 nan 0.000 0.523 78 Y N -0.926 119.468 120.300 0.157 0.000 2.584 78 Y HA 0.289 4.838 4.550 -0.002 0.000 0.254 78 Y C 1.355 177.272 175.900 0.027 0.000 1.177 78 Y CA 0.093 58.294 58.100 0.169 0.000 1.216 78 Y CB 1.498 40.156 38.460 0.331 0.000 1.172 78 Y HN 0.057 nan 8.280 nan 0.000 0.529 79 G N -0.598 108.235 108.800 0.054 0.000 2.141 79 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.231 79 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.231 79 G C -0.477 174.323 174.900 -0.168 0.000 0.984 79 G CA -0.456 44.581 45.100 -0.105 0.000 0.660 79 G HN 0.311 nan 8.290 nan 0.000 0.525 80 Y N 0.610 120.973 120.300 0.105 0.000 2.360 80 Y HA 0.621 5.170 4.550 -0.002 0.000 0.337 80 Y C 0.622 176.560 175.900 0.064 0.000 1.039 80 Y CA -0.868 57.280 58.100 0.080 0.000 1.109 80 Y CB 1.327 39.841 38.460 0.091 0.000 1.201 80 Y HN 0.153 nan 8.280 nan 0.000 0.458 81 E N 1.930 122.236 120.200 0.177 0.000 2.174 81 E HA 0.712 5.061 4.350 -0.002 0.000 0.282 81 E C -0.998 175.666 176.600 0.107 0.000 0.992 81 E CA -0.638 55.833 56.400 0.118 0.000 0.803 81 E CB 1.236 30.978 29.700 0.070 0.000 1.090 81 E HN 0.694 nan 8.360 nan 0.000 0.396 82 A N 2.934 125.807 122.820 0.088 0.000 2.454 82 A HA 0.323 4.642 4.320 -0.002 0.000 0.302 82 A C -1.198 176.411 177.584 0.043 0.000 1.079 82 A CA -0.821 51.248 52.037 0.053 0.000 0.731 82 A CB 1.512 20.537 19.000 0.042 0.000 1.299 82 A HN 0.585 nan 8.150 nan 0.000 0.413 83 D N 1.677 122.090 120.400 0.022 0.000 2.393 83 D HA 0.346 4.985 4.640 -0.002 0.000 0.232 83 D C 1.426 177.748 176.300 0.035 0.000 1.192 83 D CA 0.716 54.729 54.000 0.022 0.000 0.882 83 D CB 1.024 41.828 40.800 0.006 0.000 1.038 83 D HN 0.558 nan 8.370 nan 0.000 0.499 84 G N 3.407 112.243 108.800 0.060 0.000 2.476 84 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.218 84 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.218 84 G C 1.418 176.383 174.900 0.108 0.000 1.164 84 G CA 1.082 46.244 45.100 0.104 0.000 0.768 84 G HN 0.606 nan 8.290 nan 0.000 0.560 85 A N 0.424 123.281 122.820 0.062 0.000 1.877 85 A HA 0.024 4.343 4.320 -0.002 0.000 0.216 85 A C 2.381 179.989 177.584 0.039 0.000 1.186 85 A CA 1.829 53.896 52.037 0.050 0.000 0.620 85 A CB -0.513 18.500 19.000 0.022 0.000 0.822 85 A HN 0.534 nan 8.150 nan 0.000 0.443 86 L N -0.266 120.966 121.223 0.015 0.000 2.083 86 L HA -0.096 4.243 4.340 -0.002 0.000 0.209 86 L C 2.202 179.056 176.870 -0.028 0.000 1.083 86 L CA 1.682 56.514 54.840 -0.012 0.000 0.752 86 L CB -0.519 41.526 42.059 -0.025 0.000 0.899 86 L HN 0.398 nan 8.230 nan 0.000 0.433 87 L N -0.663 120.544 121.223 -0.027 0.000 2.072 87 L HA -0.144 4.195 4.340 -0.002 0.000 0.205 87 L C 2.560 179.396 176.870 -0.057 0.000 1.079 87 L CA 1.277 56.043 54.840 -0.123 0.000 0.752 87 L CB -0.647 41.292 42.059 -0.200 0.000 0.906 87 L HN 0.319 nan 8.230 nan 0.000 0.436 88 E N 0.669 120.965 120.200 0.160 0.000 2.110 88 E HA -0.305 4.044 4.350 -0.002 0.000 0.193 88 E C 2.114 178.827 176.600 0.189 0.000 0.988 88 E CA 1.675 58.261 56.400 0.310 0.000 0.804 88 E CB -0.179 29.704 29.700 0.305 0.000 0.745 88 E HN 0.464 nan 8.360 nan 0.000 0.458 89 Q N 0.272 120.114 119.800 0.071 0.000 2.050 89 Q HA -0.233 4.106 4.340 -0.002 0.000 0.202 89 Q C 1.962 177.916 176.000 -0.076 0.000 0.980 89 Q CA 1.908 57.710 55.803 -0.001 0.000 0.840 89 Q CB -0.080 28.642 28.738 -0.028 0.000 0.898 89 Q HN 0.230 nan 8.270 nan 0.000 0.424 90 K N -0.488 119.849 120.400 -0.104 0.000 2.026 90 K HA -0.193 4.125 4.320 -0.002 0.000 0.208 90 K C 2.100 178.552 176.600 -0.246 0.000 1.048 90 K CA 1.480 57.621 56.287 -0.243 0.000 0.929 90 K CB -0.410 32.001 32.500 -0.150 0.000 0.713 90 K HN 0.264 nan 8.250 nan 0.000 0.439 91 Y N 2.086 122.311 120.300 -0.126 0.000 2.181 91 Y HA -0.257 4.292 4.550 -0.002 0.000 0.288 91 Y C 2.441 178.393 175.900 0.087 0.000 1.146 91 Y CA 1.657 59.780 58.100 0.039 0.000 1.164 91 Y CB -0.160 38.311 38.460 0.018 0.000 0.982 91 Y HN -0.104 nan 8.280 nan 0.000 0.515 92 R N 0.583 121.106 120.500 0.039 0.000 2.096 92 R HA -0.136 4.203 4.340 -0.002 0.000 0.235 92 R C 2.463 178.697 176.300 -0.110 0.000 1.127 92 R CA 1.845 57.938 56.100 -0.010 0.000 0.968 92 R CB -0.530 29.820 30.300 0.083 0.000 0.861 92 R HN 0.344 nan 8.270 nan 0.000 0.440 93 R N -1.119 119.254 120.500 -0.211 0.000 2.096 93 R HA -0.092 4.247 4.340 -0.002 0.000 0.235 93 R C 1.664 177.818 176.300 -0.243 0.000 1.127 93 R CA 1.739 57.673 56.100 -0.276 0.000 0.968 93 R CB -0.241 29.804 30.300 -0.424 0.000 0.861 93 R HN 0.221 nan 8.270 nan 0.000 0.440 94 F N -0.007 119.872 119.950 -0.117 0.000 2.163 94 F HA -0.087 4.439 4.527 -0.002 0.000 0.297 94 F C 1.984 177.674 175.800 -0.184 0.000 1.094 94 F CA 0.503 58.420 58.000 -0.138 0.000 1.290 94 F CB -0.857 38.054 39.000 -0.147 0.000 1.017 94 F HN 0.046 nan 8.300 nan 0.000 0.483 95 L N 0.584 121.734 121.223 -0.122 0.000 2.079 95 L HA -0.183 4.156 4.340 -0.002 0.000 0.210 95 L C 2.024 178.873 176.870 -0.035 0.000 1.081 95 L CA 1.825 56.550 54.840 -0.191 0.000 0.752 95 L CB -0.812 41.046 42.059 -0.335 0.000 0.896 95 L HN 0.156 nan 8.230 nan 0.000 0.433 96 E N -0.813 119.389 120.200 0.003 0.000 2.338 96 E HA -0.170 4.179 4.350 -0.002 0.000 0.197 96 E C 1.623 178.276 176.600 0.088 0.000 1.007 96 E CA 0.610 57.045 56.400 0.058 0.000 0.849 96 E CB 0.051 29.779 29.700 0.047 0.000 0.774 96 E HN 0.515 nan 8.360 nan 0.000 0.506 97 E N -0.012 120.235 120.200 0.079 0.000 2.427 97 E HA -0.008 4.341 4.350 -0.002 0.000 0.196 97 E C 0.793 177.454 176.600 0.102 0.000 1.028 97 E CA 0.234 56.702 56.400 0.113 0.000 0.864 97 E CB 0.189 29.943 29.700 0.091 0.000 0.813 97 E HN 0.084 nan 8.360 nan 0.000 0.514 98 G N 1.703 110.526 108.800 0.038 0.000 2.356 98 G HA2 0.201 4.160 3.960 -0.002 0.000 0.312 98 G HA3 0.201 4.160 3.960 -0.002 0.000 0.312 98 G C 0.100 175.017 174.900 0.028 0.000 1.096 98 G CA -0.452 44.615 45.100 -0.055 0.000 0.950 98 G HN 0.258 nan 8.290 nan 0.000 0.428 99 H N 1.171 120.258 119.070 0.028 0.000 2.575 99 H HA 0.228 4.783 4.556 -0.002 0.000 0.256 99 H C -0.279 175.081 175.328 0.054 0.000 1.162 99 H CA -0.567 55.513 56.048 0.052 0.000 0.969 99 H CB 0.090 29.884 29.762 0.055 0.000 1.796 99 H HN 0.374 nan 8.280 nan 0.000 0.607 100 Q N 1.865 121.636 119.800 -0.048 0.000 2.304 100 Q HA 0.207 4.546 4.340 -0.002 0.000 0.301 100 Q C -0.272 175.770 176.000 0.069 0.000 1.063 100 Q CA 0.362 56.156 55.803 -0.015 0.000 0.947 100 Q CB 0.949 29.663 28.738 -0.040 0.000 1.201 100 Q HN 0.426 nan 8.270 nan 0.000 0.389 101 L N 2.414 123.686 121.223 0.082 0.000 2.343 101 L HA 0.354 4.693 4.340 -0.002 0.000 0.275 101 L C -0.029 176.891 176.870 0.083 0.000 1.056 101 L CA -0.870 54.035 54.840 0.108 0.000 0.804 101 L CB 0.698 42.838 42.059 0.135 0.000 1.203 101 L HN 0.517 nan 8.230 nan 0.000 0.440 102 I N 1.205 121.827 120.570 0.088 0.000 2.692 102 I HA -0.069 4.100 4.170 -0.002 0.000 0.284 102 I C 0.736 176.895 176.117 0.069 0.000 1.159 102 I CA 0.217 61.560 61.300 0.071 0.000 1.423 102 I CB 0.139 38.182 38.000 0.072 0.000 1.380 102 I HN 0.663 nan 8.210 nan 0.000 0.580 103 D N 4.649 125.082 120.400 0.055 0.000 2.570 103 D HA -0.004 4.635 4.640 -0.002 0.000 0.243 103 D C 1.143 177.482 176.300 0.065 0.000 1.171 103 D CA 1.363 55.395 54.000 0.054 0.000 0.879 103 D CB 0.580 41.404 40.800 0.041 0.000 1.143 103 D HN 0.900 nan 8.370 nan 0.000 0.511 104 G N 3.008 111.857 108.800 0.082 0.000 2.179 104 G HA2 -0.378 3.581 3.960 -0.002 0.000 0.260 104 G HA3 -0.378 3.581 3.960 -0.002 0.000 0.260 104 G C 1.127 176.079 174.900 0.087 0.000 0.977 104 G CA 0.741 45.899 45.100 0.097 0.000 0.641 104 G HN 0.751 nan 8.290 nan 0.000 0.533 105 A N -0.197 122.673 122.820 0.084 0.000 1.902 105 A HA 0.242 4.561 4.320 -0.002 0.000 0.217 105 A C 1.985 179.591 177.584 0.038 0.000 1.181 105 A CA 2.166 54.230 52.037 0.046 0.000 0.623 105 A CB -0.467 18.579 19.000 0.077 0.000 0.818 105 A HN 1.214 nan 8.150 nan 0.000 0.443 106 F N 1.073 121.024 119.950 0.002 0.000 2.075 106 F HA -0.185 4.342 4.527 -0.001 0.000 0.297 106 F C 1.921 177.674 175.800 -0.079 0.000 1.113 106 F CA 2.164 60.165 58.000 0.002 0.000 1.218 106 F CB -0.216 38.823 39.000 0.065 0.000 0.984 106 F HN 0.221 nan 8.300 nan 0.000 0.472 107 D N 0.656 121.182 120.400 0.210 0.000 2.116 107 D HA -0.232 4.407 4.640 -0.002 0.000 0.193 107 D C 2.203 178.467 176.300 -0.061 0.000 0.998 107 D CA 1.723 55.782 54.000 0.097 0.000 0.836 107 D CB -0.798 40.113 40.800 0.185 0.000 0.951 107 D HN 0.365 nan 8.370 nan 0.000 0.449 108 L N 0.497 121.683 121.223 -0.062 0.000 1.989 108 L HA -0.163 4.176 4.340 -0.002 0.000 0.211 108 L C 2.101 178.773 176.870 -0.330 0.000 1.071 108 L CA 1.444 56.176 54.840 -0.179 0.000 0.749 108 L CB -0.327 41.586 42.059 -0.244 0.000 0.890 108 L HN -0.020 nan 8.230 nan 0.000 0.431 109 I N -0.872 119.419 120.570 -0.465 0.000 2.315 109 I HA -0.236 3.933 4.170 -0.002 0.000 0.248 109 I C 2.711 178.250 176.117 -0.964 0.000 1.117 109 I CA 1.569 62.467 61.300 -0.670 0.000 1.404 109 I CB -1.396 36.221 38.000 -0.638 0.000 1.071 109 I HN 0.393 nan 8.210 nan 0.000 0.419 110 S N 1.149 116.142 115.700 -1.178 0.000 2.370 110 S HA -0.174 4.295 4.470 -0.002 0.000 0.226 110 S C 1.783 176.023 174.600 -0.599 0.000 1.033 110 S CA 1.595 59.006 58.200 -1.316 0.000 1.011 110 S CB -0.108 62.509 63.200 -0.972 0.000 0.852 110 S HN 0.443 nan 8.310 nan 0.000 0.457 111 N N 1.204 119.709 118.700 -0.325 0.000 2.207 111 N HA 0.089 4.828 4.740 -0.002 0.000 0.182 111 N C 1.780 177.255 175.510 -0.058 0.000 1.020 111 N CA 0.948 53.939 53.050 -0.098 0.000 0.858 111 N CB -0.535 38.009 38.487 0.096 0.000 0.991 111 N HN 0.394 nan 8.380 nan 0.000 0.427 112 L N 1.167 122.336 121.223 -0.091 0.000 2.141 112 L HA -0.100 4.239 4.340 -0.002 0.000 0.209 112 L C 2.508 179.417 176.870 0.066 0.000 1.094 112 L CA 0.849 55.735 54.840 0.075 0.000 0.763 112 L CB -0.485 41.572 42.059 -0.004 0.000 0.908 112 L HN 0.219 nan 8.230 nan 0.000 0.437 113 Q N 0.715 120.420 119.800 -0.158 0.000 2.197 113 Q HA -0.251 4.088 4.340 -0.002 0.000 0.207 113 Q C 1.995 177.964 176.000 -0.052 0.000 0.984 113 Q CA 1.679 57.401 55.803 -0.135 0.000 0.869 113 Q CB -0.025 28.601 28.738 -0.187 0.000 0.906 113 Q HN 0.634 nan 8.270 nan 0.000 0.426 114 Q N -0.680 119.088 119.800 -0.054 0.000 2.224 114 Q HA -0.128 4.210 4.340 -0.002 0.000 0.203 114 Q C 1.488 177.444 176.000 -0.074 0.000 0.970 114 Q CA 1.013 56.788 55.803 -0.045 0.000 0.865 114 Q CB 0.161 28.876 28.738 -0.039 0.000 0.922 114 Q HN 0.579 nan 8.270 nan 0.000 0.445 115 Q N -1.126 118.616 119.800 -0.096 0.000 2.245 115 Q HA 0.226 4.565 4.340 -0.002 0.000 0.236 115 Q C -0.245 175.394 176.000 -0.601 0.000 0.842 115 Q CA 0.123 55.715 55.803 -0.352 0.000 0.945 115 Q CB 0.960 29.384 28.738 -0.522 0.000 1.122 115 Q HN 0.133 nan 8.270 nan 0.000 0.506 116 F N 0.740 120.694 119.950 0.007 0.000 2.620 116 F HA 0.364 4.890 4.527 -0.002 0.000 0.320 116 F C -0.368 175.446 175.800 0.022 0.000 1.069 116 F CA -1.333 56.694 58.000 0.044 0.000 0.953 116 F CB 1.359 40.404 39.000 0.076 0.000 1.322 116 F HN -0.249 nan 8.300 nan 0.000 0.479 117 D N 2.716 123.277 120.400 0.269 0.000 2.280 117 D HA 0.401 5.040 4.640 -0.002 0.000 0.243 117 D C -0.562 175.824 176.300 0.144 0.000 1.129 117 D CA 0.043 54.130 54.000 0.144 0.000 0.848 117 D CB 1.323 42.275 40.800 0.253 0.000 1.107 117 D HN 0.275 nan 8.370 nan 0.000 0.471 118 L N 2.692 123.849 121.223 -0.109 0.000 2.307 118 L HA 0.442 4.781 4.340 -0.002 0.000 0.284 118 L C -0.700 176.132 176.870 -0.064 0.000 1.023 118 L CA -0.887 53.974 54.840 0.035 0.000 0.810 118 L CB 0.626 42.541 42.059 -0.240 0.000 1.231 118 L HN 0.261 nan 8.230 nan 0.000 0.423 119 Y N 2.439 123.080 120.300 0.569 0.000 2.499 119 Y HA 0.500 5.049 4.550 -0.002 0.000 0.347 119 Y C 0.030 176.193 175.900 0.439 0.000 0.987 119 Y CA -1.001 57.403 58.100 0.507 0.000 1.044 119 Y CB 2.274 41.045 38.460 0.517 0.000 1.245 119 Y HN 0.275 nan 8.280 nan 0.000 0.461 120 I N 3.920 124.671 120.570 0.302 0.000 2.385 120 I HA 0.355 4.524 4.170 -0.002 0.000 0.294 120 I C -0.438 175.860 176.117 0.302 0.000 0.988 120 I CA -0.845 60.504 61.300 0.083 0.000 1.265 120 I CB 1.200 39.054 38.000 -0.242 0.000 1.388 120 I HN 0.397 nan 8.210 nan 0.000 0.480 121 V N 2.566 122.644 119.914 0.274 0.000 2.443 121 V HA 0.779 4.898 4.120 -0.002 0.000 0.293 121 V C -0.340 175.848 176.094 0.157 0.000 1.021 121 V CA -0.275 62.214 62.300 0.314 0.000 0.848 121 V CB 1.396 33.415 31.823 0.327 0.000 0.998 121 V HN 0.867 nan 8.190 nan 0.000 0.424 122 T N 2.609 117.240 114.554 0.129 0.000 2.982 122 T HA 0.444 4.793 4.350 -0.002 0.000 0.321 122 T C 0.011 174.703 174.700 -0.013 0.000 1.229 122 T CA -0.428 61.679 62.100 0.011 0.000 1.044 122 T CB 1.975 70.850 68.868 0.011 0.000 1.184 122 T HN 0.646 nan 8.240 nan 0.000 0.477 123 N N 1.716 120.393 118.700 -0.039 0.000 2.336 123 N HA 0.211 4.950 4.740 -0.002 0.000 0.189 123 N C 0.952 176.551 175.510 0.148 0.000 1.113 123 N CA 0.194 53.305 53.050 0.101 0.000 0.858 123 N CB 0.265 38.920 38.487 0.279 0.000 0.970 123 N HN 0.738 nan 8.380 nan 0.000 0.471 124 G N -0.047 108.767 108.800 0.023 0.000 2.634 124 G HA2 0.273 4.232 3.960 -0.002 0.000 0.255 124 G HA3 0.273 4.232 3.960 -0.002 0.000 0.255 124 G C -0.026 174.946 174.900 0.121 0.000 1.205 124 G CA -0.429 44.700 45.100 0.048 0.000 0.884 124 G HN -0.018 nan 8.290 nan 0.000 0.549 125 V N 1.403 121.411 119.914 0.157 0.000 2.493 125 V HA -0.026 4.093 4.120 -0.002 0.000 0.292 125 V C 1.945 178.112 176.094 0.122 0.000 1.016 125 V CA 0.736 63.126 62.300 0.151 0.000 1.097 125 V CB 0.534 32.471 31.823 0.192 0.000 0.947 125 V HN 1.045 nan 8.190 nan 0.000 0.479 126 S N 3.747 119.480 115.700 0.054 0.000 2.368 126 S HA -0.324 4.145 4.470 -0.002 0.000 0.226 126 S C 1.596 176.192 174.600 -0.007 0.000 1.044 126 S CA 2.160 60.367 58.200 0.012 0.000 1.062 126 S CB -0.740 62.349 63.200 -0.186 0.000 0.931 126 S HN 0.886 nan 8.310 nan 0.000 0.440 127 H N 1.588 120.709 119.070 0.085 0.000 2.352 127 H HA -0.004 4.551 4.556 -0.002 0.000 0.299 127 H C 2.572 177.961 175.328 0.100 0.000 1.097 127 H CA 1.946 58.026 56.048 0.053 0.000 1.311 127 H CB -0.997 28.771 29.762 0.010 0.000 1.377 127 H HN 0.448 nan 8.280 nan 0.000 0.504 128 T N 0.891 115.572 114.554 0.213 0.000 2.708 128 T HA -0.149 4.200 4.350 -0.002 0.000 0.266 128 T C 1.892 176.688 174.700 0.160 0.000 1.037 128 T CA 1.229 63.433 62.100 0.175 0.000 1.146 128 T CB -0.054 68.923 68.868 0.181 0.000 0.865 128 T HN 0.343 nan 8.240 nan 0.000 0.435 129 Q N 0.021 119.915 119.800 0.157 0.000 2.083 129 Q HA 0.003 4.342 4.340 -0.002 0.000 0.198 129 Q C 2.131 178.188 176.000 0.094 0.000 0.969 129 Q CA 1.334 57.202 55.803 0.108 0.000 0.838 129 Q CB -0.704 28.077 28.738 0.071 0.000 0.900 129 Q HN 0.588 nan 8.270 nan 0.000 0.436 130 Y N 1.659 121.965 120.300 0.009 0.000 2.128 130 Y HA -0.246 4.303 4.550 -0.002 0.000 0.284 130 Y C 2.606 178.458 175.900 -0.080 0.000 1.154 130 Y CA 1.825 59.902 58.100 -0.038 0.000 1.149 130 Y CB -0.253 38.147 38.460 -0.100 0.000 0.976 130 Y HN 0.097 nan 8.280 nan 0.000 0.505 131 K N 0.306 120.779 120.400 0.123 0.000 2.026 131 K HA -0.200 4.119 4.320 -0.002 0.000 0.208 131 K C 2.147 178.764 176.600 0.028 0.000 1.048 131 K CA 1.671 57.984 56.287 0.044 0.000 0.929 131 K CB -0.113 32.423 32.500 0.061 0.000 0.713 131 K HN 0.195 nan 8.250 nan 0.000 0.439 132 R N 0.298 120.846 120.500 0.080 0.000 2.090 132 R HA -0.005 4.334 4.340 -0.002 0.000 0.228 132 R C 2.414 178.772 176.300 0.097 0.000 1.110 132 R CA 1.142 57.309 56.100 0.111 0.000 0.973 132 R CB -0.254 30.141 30.300 0.158 0.000 0.869 132 R HN 0.207 nan 8.270 nan 0.000 0.440 133 L N 0.253 121.524 121.223 0.079 0.000 2.046 133 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 133 L C 2.544 179.498 176.870 0.140 0.000 1.077 133 L CA 1.482 56.390 54.840 0.114 0.000 0.747 133 L CB -0.317 41.797 42.059 0.091 0.000 0.896 133 L HN 0.165 nan 8.230 nan 0.000 0.432 134 R N -0.221 120.299 120.500 0.032 0.000 2.066 134 R HA -0.134 4.205 4.340 -0.002 0.000 0.232 134 R C 1.883 178.156 176.300 -0.046 0.000 1.131 134 R CA 1.474 57.560 56.100 -0.023 0.000 0.955 134 R CB -0.329 29.863 30.300 -0.179 0.000 0.851 134 R HN 0.322 nan 8.270 nan 0.000 0.432 135 D N 0.103 120.421 120.400 -0.138 0.000 2.219 135 D HA -0.100 4.539 4.640 -0.002 0.000 0.205 135 D C 1.865 177.971 176.300 -0.324 0.000 0.970 135 D CA 1.524 55.301 54.000 -0.372 0.000 0.851 135 D CB -0.111 40.261 40.800 -0.714 0.000 0.943 135 D HN 0.218 nan 8.370 nan 0.000 0.488 136 S N -1.009 114.665 115.700 -0.043 0.000 2.522 136 S HA 0.175 4.644 4.470 -0.002 0.000 0.227 136 S C 1.836 176.570 174.600 0.224 0.000 0.986 136 S CA 0.839 59.135 58.200 0.160 0.000 0.929 136 S CB 0.257 63.599 63.200 0.237 0.000 0.769 136 S HN 0.306 nan 8.310 nan 0.000 0.529 137 G N 1.004 109.928 108.800 0.207 0.000 2.175 137 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.244 137 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.244 137 G C 0.577 175.724 174.900 0.412 0.000 0.982 137 G CA 0.366 45.665 45.100 0.333 0.000 0.641 137 G HN 0.509 nan 8.290 nan 0.000 0.527 138 L N -0.596 120.853 121.223 0.376 0.000 2.341 138 L HA 0.233 4.572 4.340 -0.002 0.000 0.214 138 L C 2.407 179.497 176.870 0.367 0.000 1.115 138 L CA 0.931 56.032 54.840 0.435 0.000 0.820 138 L CB -0.423 41.880 42.059 0.407 0.000 0.944 138 L HN 0.281 nan 8.230 nan 0.000 0.452 139 F N 2.770 122.782 119.950 0.104 0.000 2.091 139 F HA -0.165 4.361 4.527 -0.001 0.000 0.299 139 F C -0.490 175.300 175.800 -0.016 0.000 1.103 139 F CA 1.670 59.699 58.000 0.049 0.000 1.228 139 F CB -1.381 37.600 39.000 -0.032 0.000 0.984 139 F HN 0.079 nan 8.300 nan 0.000 0.477 140 P HA -0.126 nan 4.420 nan 0.000 0.225 140 P C 1.217 178.192 177.300 -0.542 0.000 1.148 140 P CA 1.338 64.149 63.100 -0.482 0.000 0.779 140 P CB -0.422 30.988 31.700 -0.484 0.000 0.780 141 F N -2.038 117.738 119.950 -0.291 0.000 2.710 141 F HA 0.154 4.680 4.527 -0.002 0.000 0.298 141 F C 1.006 176.392 175.800 -0.691 0.000 1.137 141 F CA 0.047 57.755 58.000 -0.487 0.000 1.444 141 F CB -0.849 37.776 39.000 -0.626 0.000 1.111 141 F HN -0.220 nan 8.300 nan 0.000 0.580 142 F N 0.402 120.214 119.950 -0.230 0.000 2.421 142 F HA 0.335 4.861 4.527 -0.002 0.000 0.337 142 F C 1.387 176.975 175.800 -0.355 0.000 1.105 142 F CA -0.928 56.904 58.000 -0.280 0.000 1.049 142 F CB 1.114 39.956 39.000 -0.264 0.000 1.139 142 F HN -0.297 nan 8.300 nan 0.000 0.479 143 K N 0.230 120.466 120.400 -0.274 0.000 2.167 143 K HA -0.011 4.308 4.320 -0.002 0.000 0.203 143 K C -0.110 176.420 176.600 -0.118 0.000 1.052 143 K CA 0.982 57.116 56.287 -0.255 0.000 0.956 143 K CB 0.129 32.398 32.500 -0.384 0.000 0.735 143 K HN 0.548 nan 8.250 nan 0.000 0.451 144 D N -1.053 119.305 120.400 -0.070 0.000 2.599 144 D HA 0.390 5.029 4.640 -0.002 0.000 0.252 144 D C -1.586 174.592 176.300 -0.204 0.000 1.232 144 D CA -0.573 53.369 54.000 -0.096 0.000 0.819 144 D CB 1.811 42.562 40.800 -0.082 0.000 1.401 144 D HN -0.160 nan 8.370 nan 0.000 0.429 145 I N 1.706 122.042 120.570 -0.389 0.000 2.478 145 I HA 0.350 4.519 4.170 -0.002 0.000 0.287 145 I C -0.945 174.987 176.117 -0.308 0.000 1.042 145 I CA -0.710 60.432 61.300 -0.264 0.000 1.067 145 I CB 1.477 39.361 38.000 -0.194 0.000 1.233 145 I HN 0.144 nan 8.210 nan 0.000 0.431 146 F N 6.126 126.174 119.950 0.163 0.000 2.325 146 F HA 0.447 4.973 4.527 -0.002 0.000 0.369 146 F C 0.008 175.923 175.800 0.190 0.000 1.095 146 F CA -0.770 57.325 58.000 0.159 0.000 1.082 146 F CB 1.426 40.480 39.000 0.089 0.000 1.289 146 F HN 0.005 nan 8.300 nan 0.000 0.462 147 V N 2.707 122.808 119.914 0.312 0.000 2.483 147 V HA 0.187 4.306 4.120 -0.002 0.000 0.295 147 V C 0.987 177.219 176.094 0.230 0.000 1.035 147 V CA -0.347 62.096 62.300 0.237 0.000 0.896 147 V CB 1.620 33.543 31.823 0.166 0.000 0.986 147 V HN 0.852 nan 8.190 nan 0.000 0.447 148 S N 3.063 118.895 115.700 0.220 0.000 2.380 148 S HA -0.296 4.173 4.470 -0.002 0.000 0.229 148 S C 1.563 176.221 174.600 0.096 0.000 1.043 148 S CA 1.929 60.234 58.200 0.175 0.000 1.038 148 S CB -0.589 62.697 63.200 0.143 0.000 0.872 148 S HN 0.954 nan 8.310 nan 0.000 0.456 149 E N 1.366 121.618 120.200 0.087 0.000 2.267 149 E HA -0.207 4.142 4.350 -0.002 0.000 0.197 149 E C 0.717 177.314 176.600 -0.005 0.000 0.998 149 E CA 1.397 57.822 56.400 0.041 0.000 0.830 149 E CB -0.452 29.273 29.700 0.043 0.000 0.751 149 E HN 0.518 nan 8.360 nan 0.000 0.491 150 D N 0.803 121.193 120.400 -0.017 0.000 2.340 150 D HA -0.036 4.603 4.640 -0.002 0.000 0.220 150 D C 1.579 177.760 176.300 -0.197 0.000 1.039 150 D CA 1.375 55.350 54.000 -0.042 0.000 0.866 150 D CB 0.649 41.474 40.800 0.041 0.000 0.913 150 D HN 0.433 nan 8.370 nan 0.000 0.523 151 T N -4.112 110.244 114.554 -0.329 0.000 2.990 151 T HA 0.321 4.670 4.350 -0.002 0.000 0.250 151 T C 1.750 176.275 174.700 -0.290 0.000 1.041 151 T CA 0.777 62.521 62.100 -0.593 0.000 1.010 151 T CB 0.790 69.233 68.868 -0.709 0.000 1.003 151 T HN 0.102 nan 8.240 nan 0.000 0.499 152 G N 0.901 109.512 108.800 -0.316 0.000 2.212 152 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.266 152 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.266 152 G C -0.038 174.283 174.900 -0.965 0.000 0.978 152 G CA 0.609 45.343 45.100 -0.610 0.000 0.632 152 G HN 0.588 nan 8.290 nan 0.000 0.537 153 F N -0.205 119.723 119.950 -0.036 0.000 2.953 153 F HA 0.846 5.372 4.527 -0.002 0.000 0.360 153 F C 0.245 176.018 175.800 -0.045 0.000 1.249 153 F CA -0.389 57.587 58.000 -0.039 0.000 1.063 153 F CB 0.817 39.806 39.000 -0.017 0.000 1.500 153 F HN 0.297 nan 8.300 nan 0.000 0.517 154 Q N 0.110 119.945 119.800 0.059 0.000 2.527 154 Q HA 0.308 4.647 4.340 -0.002 0.000 0.280 154 Q C -1.954 173.768 176.000 -0.463 0.000 0.977 154 Q CA -1.115 54.515 55.803 -0.289 0.000 0.837 154 Q CB 2.061 30.550 28.738 -0.415 0.000 1.454 154 Q HN 0.580 nan 8.270 nan 0.000 0.387 155 K N 2.030 121.954 120.400 -0.793 0.000 2.489 155 K HA 0.073 4.392 4.320 -0.002 0.000 0.278 155 K C -1.664 174.814 176.600 -0.204 0.000 1.000 155 K CA -0.661 55.323 56.287 -0.504 0.000 1.012 155 K CB 0.585 32.817 32.500 -0.448 0.000 0.903 155 K HN 0.406 nan 8.250 nan 0.000 0.485 156 P HA 0.003 nan 4.420 nan 0.000 0.262 156 P C -0.246 177.184 177.300 0.216 0.000 1.304 156 P CA 0.224 63.410 63.100 0.143 0.000 0.859 156 P CB 0.384 32.131 31.700 0.079 0.000 1.310 157 M N 0.229 119.871 119.600 0.069 0.000 2.248 157 M HA 0.113 4.592 4.480 -0.002 0.000 0.345 157 M C 2.002 178.379 176.300 0.127 0.000 1.243 157 M CA 0.327 55.655 55.300 0.046 0.000 1.090 157 M CB 0.431 33.026 32.600 -0.009 0.000 1.683 157 M HN -0.156 nan 8.290 nan 0.000 0.450 158 K N 3.035 123.461 120.400 0.043 0.000 2.103 158 K HA -0.172 4.147 4.320 -0.002 0.000 0.207 158 K C 1.462 178.008 176.600 -0.090 0.000 1.048 158 K CA 2.126 58.435 56.287 0.035 0.000 0.930 158 K CB -0.861 31.619 32.500 -0.034 0.000 0.716 158 K HN 0.805 nan 8.250 nan 0.000 0.444 159 E N -1.015 119.012 120.200 -0.289 0.000 2.204 159 E HA -0.076 4.273 4.350 -0.002 0.000 0.194 159 E C 1.805 178.199 176.600 -0.344 0.000 0.989 159 E CA 1.145 57.218 56.400 -0.546 0.000 0.824 159 E CB -0.395 28.450 29.700 -1.425 0.000 0.756 159 E HN 0.768 nan 8.360 nan 0.000 0.477 160 Y N -0.208 119.917 120.300 -0.290 0.000 2.163 160 Y HA -0.197 4.352 4.550 -0.002 0.000 0.288 160 Y C 1.547 177.179 175.900 -0.447 0.000 1.136 160 Y CA 1.455 59.394 58.100 -0.268 0.000 1.147 160 Y CB -0.223 38.034 38.460 -0.339 0.000 0.987 160 Y HN -0.019 nan 8.280 nan 0.000 0.509 161 F N 0.690 120.424 119.950 -0.359 0.000 2.234 161 F HA -0.183 4.343 4.527 -0.002 0.000 0.299 161 F C 2.134 177.187 175.800 -1.244 0.000 1.087 161 F CA 1.366 58.849 58.000 -0.862 0.000 1.340 161 F CB -0.646 37.929 39.000 -0.707 0.000 1.031 161 F HN 0.112 nan 8.300 nan 0.000 0.500 162 N N -0.556 117.825 118.700 -0.532 0.000 2.120 162 N HA -0.247 4.492 4.740 -0.002 0.000 0.188 162 N C 1.802 177.108 175.510 -0.340 0.000 1.024 162 N CA 1.225 54.056 53.050 -0.365 0.000 0.852 162 N CB -0.913 37.467 38.487 -0.178 0.000 1.003 162 N HN 0.385 nan 8.380 nan 0.000 0.424 163 Y N 1.465 121.493 120.300 -0.454 0.000 2.165 163 Y HA -0.210 4.339 4.550 -0.002 0.000 0.286 163 Y C 2.165 177.718 175.900 -0.579 0.000 1.155 163 Y CA 1.306 59.174 58.100 -0.387 0.000 1.164 163 Y CB -0.176 38.105 38.460 -0.298 0.000 0.978 163 Y HN -0.184 nan 8.280 nan 0.000 0.513 164 V N -0.192 119.302 119.914 -0.700 0.000 2.270 164 V HA -0.289 3.830 4.120 -0.002 0.000 0.245 164 V C 2.127 177.728 176.094 -0.821 0.000 1.043 164 V CA 1.953 63.563 62.300 -1.151 0.000 1.014 164 V CB -0.908 30.164 31.823 -1.252 0.000 0.645 164 V HN 0.349 nan 8.190 nan 0.000 0.447 165 F N 0.840 120.311 119.950 -0.798 0.000 2.126 165 F HA -0.138 4.388 4.527 -0.001 0.000 0.299 165 F C 2.481 177.893 175.800 -0.648 0.000 1.096 165 F CA 1.203 58.537 58.000 -1.111 0.000 1.255 165 F CB -1.220 37.086 39.000 -1.157 0.000 0.997 165 F HN 0.264 nan 8.300 nan 0.000 0.479 166 E N -0.339 119.713 120.200 -0.246 0.000 2.209 166 E HA -0.186 4.163 4.350 -0.002 0.000 0.196 166 E C 1.872 178.381 176.600 -0.151 0.000 0.993 166 E CA 0.931 57.234 56.400 -0.163 0.000 0.819 166 E CB -0.143 29.439 29.700 -0.197 0.000 0.745 166 E HN 0.367 nan 8.360 nan 0.000 0.477 167 R N -0.145 120.225 120.500 -0.216 0.000 2.397 167 R HA 0.254 4.593 4.340 -0.002 0.000 0.241 167 R C 0.064 176.398 176.300 0.056 0.000 0.914 167 R CA -0.132 55.927 56.100 -0.069 0.000 1.071 167 R CB 0.669 30.951 30.300 -0.030 0.000 1.116 167 R HN 0.046 nan 8.270 nan 0.000 0.524 168 I N 2.832 123.376 120.570 -0.043 0.000 2.304 168 I HA 0.224 4.393 4.170 -0.002 0.000 0.291 168 I C -2.212 173.979 176.117 0.125 0.000 1.018 168 I CA -2.398 58.907 61.300 0.007 0.000 1.260 168 I CB 1.455 39.362 38.000 -0.155 0.000 1.390 168 I HN -0.295 nan 8.210 nan 0.000 0.475 169 P HA 0.076 nan 4.420 nan 0.000 0.267 169 P C -0.725 176.664 177.300 0.149 0.000 1.205 169 P CA 0.017 63.202 63.100 0.141 0.000 0.765 169 P CB 0.361 32.144 31.700 0.138 0.000 0.828 170 Q N 0.009 119.881 119.800 0.120 0.000 2.451 170 Q HA -0.238 4.101 4.340 -0.002 0.000 0.305 170 Q C -0.394 175.665 176.000 0.099 0.000 1.345 170 Q CA 0.475 56.331 55.803 0.089 0.000 0.854 170 Q CB -2.548 26.222 28.738 0.053 0.000 1.162 170 Q HN 0.482 nan 8.270 nan 0.000 0.440 171 F N 0.375 120.325 119.950 -0.000 0.000 2.578 171 F HA 0.236 4.763 4.527 -0.001 0.000 0.376 171 F C 0.365 176.139 175.800 -0.044 0.000 1.085 171 F CA 0.638 58.618 58.000 -0.033 0.000 1.260 171 F CB 0.671 39.630 39.000 -0.067 0.000 1.095 171 F HN 0.039 nan 8.300 nan 0.000 0.573 172 S N 5.346 120.487 115.700 -0.932 0.000 2.756 172 S HA 0.581 5.050 4.470 -0.002 0.000 0.303 172 S C 0.586 174.556 174.600 -1.050 0.000 1.135 172 S CA -0.229 57.511 58.200 -0.768 0.000 1.066 172 S CB 1.116 64.228 63.200 -0.147 0.000 1.008 172 S HN 1.022 nan 8.310 nan 0.000 0.482 173 A N 3.685 125.839 122.820 -1.110 0.000 1.917 173 A HA -0.120 4.199 4.320 -0.002 0.000 0.219 173 A C 1.857 179.236 177.584 -0.341 0.000 1.182 173 A CA 1.928 53.562 52.037 -0.671 0.000 0.633 173 A CB -0.683 18.106 19.000 -0.352 0.000 0.819 173 A HN 0.892 nan 8.150 nan 0.000 0.448 174 E N -1.025 118.975 120.200 -0.332 0.000 2.204 174 E HA -0.196 4.153 4.350 -0.002 0.000 0.194 174 E C 0.443 176.751 176.600 -0.487 0.000 0.989 174 E CA 0.999 57.170 56.400 -0.382 0.000 0.824 174 E CB -0.050 29.363 29.700 -0.478 0.000 0.756 174 E HN 0.866 nan 8.360 nan 0.000 0.477 175 H N -1.046 117.961 119.070 -0.106 0.000 2.488 175 H HA 0.251 4.806 4.556 -0.002 0.000 0.294 175 H C -0.925 174.527 175.328 0.206 0.000 1.088 175 H CA -0.019 56.042 56.048 0.022 0.000 1.086 175 H CB 0.818 30.559 29.762 -0.034 0.000 1.569 175 H HN -0.156 nan 8.280 nan 0.000 0.548 176 T N 1.563 116.255 114.554 0.229 0.000 2.812 176 T HA 0.366 4.715 4.350 -0.002 0.000 0.282 176 T C -0.855 173.896 174.700 0.085 0.000 0.990 176 T CA -0.630 61.572 62.100 0.170 0.000 0.960 176 T CB 1.643 70.562 68.868 0.086 0.000 0.948 176 T HN 0.056 nan 8.240 nan 0.000 0.438 177 L N 4.339 125.463 121.223 -0.165 0.000 2.329 177 L HA 0.714 5.053 4.340 -0.002 0.000 0.279 177 L C -0.867 175.883 176.870 -0.199 0.000 1.014 177 L CA -0.878 53.737 54.840 -0.375 0.000 0.814 177 L CB 1.236 42.743 42.059 -0.921 0.000 1.257 177 L HN 0.718 nan 8.230 nan 0.000 0.424 178 I N 5.040 125.544 120.570 -0.110 0.000 2.412 178 I HA 0.508 4.677 4.170 -0.002 0.000 0.296 178 I C -1.175 174.858 176.117 -0.140 0.000 0.987 178 I CA -0.569 60.694 61.300 -0.061 0.000 1.180 178 I CB 1.168 39.226 38.000 0.096 0.000 1.340 178 I HN 0.588 nan 8.210 nan 0.000 0.455 179 I N 7.164 127.587 120.570 -0.245 0.000 2.418 179 I HA 0.780 4.948 4.170 -0.002 0.000 0.287 179 I C 0.168 176.269 176.117 -0.026 0.000 1.008 179 I CA -0.052 61.117 61.300 -0.219 0.000 1.104 179 I CB 1.704 39.382 38.000 -0.537 0.000 1.264 179 I HN 0.643 nan 8.210 nan 0.000 0.438 180 G N 3.610 112.463 108.800 0.088 0.000 2.601 180 G HA2 0.320 4.279 3.960 -0.002 0.000 0.291 180 G HA3 0.320 4.279 3.960 -0.002 0.000 0.291 180 G C -0.512 174.532 174.900 0.241 0.000 1.456 180 G CA -0.465 44.722 45.100 0.145 0.000 0.804 180 G HN 0.544 nan 8.290 nan 0.000 0.499 181 D N -1.172 119.357 120.400 0.215 0.000 2.346 181 D HA 0.031 4.670 4.640 -0.002 0.000 0.206 181 D C 0.903 177.447 176.300 0.406 0.000 1.001 181 D CA 0.314 54.483 54.000 0.282 0.000 0.871 181 D CB 0.551 41.434 40.800 0.138 0.000 0.943 181 D HN 0.269 nan 8.370 nan 0.000 0.518 182 S N 0.649 116.484 115.700 0.226 0.000 2.411 182 S HA 0.214 4.683 4.470 -0.002 0.000 0.294 182 S C 1.172 175.774 174.600 0.003 0.000 1.115 182 S CA -0.717 57.561 58.200 0.129 0.000 1.071 182 S CB 0.531 63.759 63.200 0.047 0.000 0.967 182 S HN 0.225 nan 8.310 nan 0.000 0.488 183 L N 4.560 125.710 121.223 -0.123 0.000 2.046 183 L HA -0.105 4.234 4.340 -0.002 0.000 0.208 183 L C 2.710 179.433 176.870 -0.245 0.000 1.077 183 L CA 2.096 56.657 54.840 -0.465 0.000 0.747 183 L CB -0.608 41.121 42.059 -0.551 0.000 0.896 183 L HN 0.906 nan 8.230 nan 0.000 0.432 184 T N -3.759 110.723 114.554 -0.120 0.000 2.814 184 T HA 0.012 4.361 4.350 -0.002 0.000 0.254 184 T C 1.849 176.531 174.700 -0.030 0.000 1.037 184 T CA 0.664 62.721 62.100 -0.072 0.000 1.143 184 T CB -0.372 68.474 68.868 -0.037 0.000 0.866 184 T HN 0.292 nan 8.240 nan 0.000 0.431 185 A N 2.063 124.882 122.820 -0.002 0.000 1.873 185 A HA -0.029 4.290 4.320 -0.002 0.000 0.215 185 A C 2.202 179.840 177.584 0.090 0.000 1.186 185 A CA 1.685 53.738 52.037 0.027 0.000 0.616 185 A CB -0.596 18.409 19.000 0.008 0.000 0.823 185 A HN 0.552 nan 8.150 nan 0.000 0.442 186 D N -0.610 119.832 120.400 0.071 0.000 2.269 186 D HA 0.033 4.672 4.640 -0.002 0.000 0.220 186 D C 1.932 178.266 176.300 0.056 0.000 0.962 186 D CA 0.646 54.720 54.000 0.124 0.000 0.884 186 D CB -0.128 40.739 40.800 0.111 0.000 1.023 186 D HN 0.278 nan 8.370 nan 0.000 0.484 187 I N 1.305 121.850 120.570 -0.043 0.000 2.296 187 I HA -0.094 4.075 4.170 -0.002 0.000 0.242 187 I C 2.345 178.384 176.117 -0.130 0.000 1.087 187 I CA 0.872 62.106 61.300 -0.109 0.000 1.393 187 I CB -0.855 36.992 38.000 -0.254 0.000 1.093 187 I HN -0.046 nan 8.210 nan 0.000 0.421 188 K N 1.057 121.375 120.400 -0.138 0.000 2.097 188 K HA -0.121 4.198 4.320 -0.002 0.000 0.205 188 K C 2.122 178.653 176.600 -0.115 0.000 1.050 188 K CA 1.459 57.672 56.287 -0.123 0.000 0.938 188 K CB -0.310 32.125 32.500 -0.109 0.000 0.718 188 K HN 0.324 nan 8.250 nan 0.000 0.442 189 G N 0.219 108.978 108.800 -0.068 0.000 2.459 189 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.217 189 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.217 189 G C 1.508 176.047 174.900 -0.601 0.000 1.183 189 G CA 1.033 46.086 45.100 -0.077 0.000 0.776 189 G HN 0.486 nan 8.290 nan 0.000 0.552 190 G N -0.298 108.181 108.800 -0.534 0.000 2.394 190 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.215 190 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.215 190 G C 1.708 176.418 174.900 -0.316 0.000 1.165 190 G CA 1.145 45.889 45.100 -0.594 0.000 0.784 190 G HN 0.501 nan 8.290 nan 0.000 0.535 191 Q N -0.279 119.400 119.800 -0.202 0.000 2.030 191 Q HA -0.029 4.310 4.340 -0.002 0.000 0.204 191 Q C 2.631 178.554 176.000 -0.129 0.000 0.986 191 Q CA 1.135 56.857 55.803 -0.135 0.000 0.843 191 Q CB -0.253 28.416 28.738 -0.115 0.000 0.904 191 Q HN 0.474 nan 8.270 nan 0.000 0.420 192 L N -0.128 121.008 121.223 -0.145 0.000 2.127 192 L HA -0.174 4.165 4.340 -0.002 0.000 0.211 192 L C 2.203 179.013 176.870 -0.099 0.000 1.089 192 L CA 0.943 55.718 54.840 -0.108 0.000 0.757 192 L CB -0.474 41.530 42.059 -0.093 0.000 0.899 192 L HN 0.266 nan 8.230 nan 0.000 0.434 193 A N -0.577 122.136 122.820 -0.179 0.000 2.238 193 A HA 0.293 4.612 4.320 -0.002 0.000 0.208 193 A C 1.608 179.243 177.584 0.085 0.000 1.177 193 A CA 0.759 52.762 52.037 -0.056 0.000 0.804 193 A CB -0.364 18.480 19.000 -0.260 0.000 0.823 193 A HN 0.546 nan 8.150 nan 0.000 0.482 194 G N -1.440 107.354 108.800 -0.010 0.000 2.131 194 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.201 194 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.201 194 G C -0.136 174.752 174.900 -0.021 0.000 1.000 194 G CA 0.129 45.224 45.100 -0.008 0.000 0.680 194 G HN 0.418 nan 8.290 nan 0.000 0.514 195 L N 0.366 121.575 121.223 -0.024 0.000 2.330 195 L HA 0.556 4.895 4.340 -0.002 0.000 0.271 195 L C 0.021 176.884 176.870 -0.012 0.000 1.013 195 L CA -1.333 53.505 54.840 -0.003 0.000 0.816 195 L CB 1.066 43.152 42.059 0.045 0.000 1.287 195 L HN -0.079 nan 8.230 nan 0.000 0.435 196 D N 0.823 121.242 120.400 0.030 0.000 2.400 196 D HA 0.308 4.947 4.640 -0.002 0.000 0.238 196 D C -0.010 176.298 176.300 0.014 0.000 1.157 196 D CA 0.359 54.385 54.000 0.044 0.000 0.889 196 D CB 1.093 42.007 40.800 0.190 0.000 1.199 196 D HN 0.599 nan 8.370 nan 0.000 0.436 197 T N -2.263 112.303 114.554 0.021 0.000 2.893 197 T HA 0.491 4.840 4.350 -0.002 0.000 0.293 197 T C -0.765 174.014 174.700 0.132 0.000 1.027 197 T CA -0.929 61.189 62.100 0.031 0.000 0.988 197 T CB 1.200 70.062 68.868 -0.009 0.000 1.043 197 T HN 0.418 nan 8.240 nan 0.000 0.461 198 C N 4.566 123.937 119.300 0.119 0.000 2.344 198 C HA 0.660 5.119 4.460 -0.002 0.000 0.326 198 C C -0.861 174.258 174.990 0.214 0.000 1.201 198 C CA -0.793 58.335 59.018 0.183 0.000 1.410 198 C CB -0.885 26.885 27.740 0.050 0.000 2.070 198 C HN 0.935 nan 8.230 nan 0.000 0.445 199 W N 7.884 129.207 121.300 0.039 0.000 2.387 199 W HA 0.496 5.155 4.660 -0.002 0.000 0.310 199 W C -0.151 176.386 176.519 0.031 0.000 1.181 199 W CA -0.993 56.368 57.345 0.027 0.000 1.333 199 W CB 0.783 30.258 29.460 0.025 0.000 1.286 199 W HN 0.696 nan 8.180 nan 0.000 0.455 200 M N 6.878 126.513 119.600 0.058 0.000 2.266 200 M HA 0.127 4.606 4.480 -0.002 0.000 0.340 200 M C -0.650 175.399 176.300 -0.419 0.000 1.486 200 M CA 0.706 55.933 55.300 -0.122 0.000 1.209 200 M CB -0.223 32.383 32.600 0.010 0.000 1.714 200 M HN 0.398 nan 8.290 nan 0.000 0.459 201 N N 6.366 124.742 118.700 -0.539 0.000 2.703 201 N HA 0.388 5.127 4.740 -0.002 0.000 0.283 201 N C -2.389 172.897 175.510 -0.373 0.000 1.851 201 N CA -1.567 51.050 53.050 -0.721 0.000 0.826 201 N CB 0.871 38.492 38.487 -1.442 0.000 1.239 201 N HN 0.336 nan 8.380 nan 0.000 0.495 202 P HA -0.034 nan 4.420 nan 0.000 0.219 202 P C -0.232 177.005 177.300 -0.106 0.000 1.146 202 P CA 1.168 64.194 63.100 -0.123 0.000 0.808 202 P CB 0.418 32.076 31.700 -0.069 0.000 0.779 203 D N -0.262 120.069 120.400 -0.115 0.000 2.358 203 D HA 0.159 4.797 4.640 -0.002 0.000 0.224 203 D C 0.651 176.900 176.300 -0.085 0.000 1.123 203 D CA -0.154 53.802 54.000 -0.073 0.000 0.833 203 D CB -0.586 40.191 40.800 -0.038 0.000 0.946 203 D HN 0.148 nan 8.370 nan 0.000 0.505 204 M N 0.480 119.993 119.600 -0.146 0.000 2.217 204 M HA -0.293 4.186 4.480 -0.002 0.000 0.187 204 M C 0.135 176.400 176.300 -0.059 0.000 0.642 204 M CA 0.903 56.124 55.300 -0.132 0.000 0.450 204 M CB -1.453 31.105 32.600 -0.070 0.000 1.039 204 M HN -0.017 nan 8.290 nan 0.000 0.916 212 I N 7.274 127.780 120.570 -0.107 0.000 2.304 212 I HA 0.357 4.526 4.170 -0.002 0.000 0.291 212 I C -1.878 174.192 176.117 -0.077 0.000 1.018 212 I CA -1.544 59.712 61.300 -0.073 0.000 1.260 212 I CB 1.158 39.129 38.000 -0.049 0.000 1.390 212 I HN 0.197 nan 8.210 nan 0.000 0.475 213 P HA 0.197 nan 4.420 nan 0.000 0.279 213 P C 0.439 177.692 177.300 -0.078 0.000 1.252 213 P CA -0.374 62.709 63.100 -0.028 0.000 0.811 213 P CB 0.985 32.738 31.700 0.090 0.000 1.035 214 T N -0.104 114.352 114.554 -0.163 0.000 2.746 214 T HA -0.079 4.270 4.350 -0.002 0.000 0.267 214 T C 0.220 174.499 174.700 -0.702 0.000 1.039 214 T CA 1.791 63.616 62.100 -0.458 0.000 1.142 214 T CB -0.585 67.947 68.868 -0.561 0.000 0.866 214 T HN 0.468 nan 8.240 nan 0.000 0.444 215 Y N -0.197 120.140 120.300 0.061 0.000 2.553 215 Y HA 0.648 5.196 4.550 -0.002 0.000 0.347 215 Y C -0.243 175.725 175.900 0.114 0.000 1.019 215 Y CA -1.597 56.548 58.100 0.075 0.000 1.032 215 Y CB 1.745 40.236 38.460 0.051 0.000 1.284 215 Y HN -0.071 nan 8.280 nan 0.000 0.466 216 E N 3.496 123.854 120.200 0.264 0.000 2.256 216 E HA 0.721 5.070 4.350 -0.002 0.000 0.268 216 E C -1.610 175.048 176.600 0.097 0.000 0.877 216 E CA -0.727 55.792 56.400 0.198 0.000 0.757 216 E CB 1.866 31.689 29.700 0.205 0.000 1.183 216 E HN 0.697 nan 8.360 nan 0.000 0.418 217 I N 0.480 121.060 120.570 0.016 0.000 3.042 217 I HA 0.590 4.759 4.170 -0.002 0.000 0.310 217 I C -0.042 176.025 176.117 -0.083 0.000 1.117 217 I CA -1.026 60.266 61.300 -0.013 0.000 1.003 217 I CB 2.322 40.325 38.000 0.004 0.000 1.228 217 I HN 0.385 nan 8.210 nan 0.000 0.443 218 R N 1.166 121.633 120.500 -0.055 0.000 2.195 218 R HA 0.390 4.729 4.340 -0.002 0.000 0.197 218 R C -0.318 175.959 176.300 -0.039 0.000 0.990 218 R CA 0.771 56.831 56.100 -0.067 0.000 1.048 218 R CB 0.443 30.716 30.300 -0.044 0.000 0.997 218 R HN 0.557 nan 8.270 nan 0.000 0.502 219 K N -0.007 120.385 120.400 -0.014 0.000 2.464 219 K HA 0.274 4.593 4.320 -0.002 0.000 0.253 219 K C 0.195 176.800 176.600 0.009 0.000 0.933 219 K CA -0.446 55.844 56.287 0.006 0.000 0.801 219 K CB 2.281 34.795 32.500 0.022 0.000 1.271 219 K HN -0.125 nan 8.250 nan 0.000 0.430 220 L N 1.800 123.031 121.223 0.013 0.000 2.129 220 L HA -0.264 4.075 4.340 -0.002 0.000 0.212 220 L C 2.290 179.126 176.870 -0.056 0.000 1.087 220 L CA 1.728 56.565 54.840 -0.005 0.000 0.757 220 L CB -0.423 41.640 42.059 0.007 0.000 0.896 220 L HN 0.764 nan 8.230 nan 0.000 0.434 221 E N 0.362 120.570 120.200 0.014 0.000 2.265 221 E HA -0.267 4.082 4.350 -0.002 0.000 0.196 221 E C 1.540 178.217 176.600 0.128 0.000 0.996 221 E CA 1.199 57.662 56.400 0.106 0.000 0.832 221 E CB -0.318 29.526 29.700 0.241 0.000 0.756 221 E HN 0.556 nan 8.360 nan 0.000 0.491 222 E N 0.696 120.933 120.200 0.062 0.000 2.331 222 E HA -0.124 4.225 4.350 -0.002 0.000 0.199 222 E C 1.862 178.482 176.600 0.033 0.000 1.008 222 E CA 0.667 57.110 56.400 0.072 0.000 0.843 222 E CB -0.113 29.614 29.700 0.046 0.000 0.761 222 E HN 0.396 nan 8.360 nan 0.000 0.507 223 L N -0.279 120.890 121.223 -0.090 0.000 2.291 223 L HA -0.133 4.206 4.340 -0.002 0.000 0.214 223 L C 1.661 178.448 176.870 -0.139 0.000 1.120 223 L CA 0.542 55.275 54.840 -0.178 0.000 0.799 223 L CB -0.231 41.681 42.059 -0.245 0.000 0.925 223 L HN 0.165 nan 8.230 nan 0.000 0.446 224 Y N -1.173 119.138 120.300 0.018 0.000 2.128 224 Y HA -0.320 4.229 4.550 -0.002 0.000 0.284 224 Y C 2.857 178.790 175.900 0.055 0.000 1.154 224 Y CA 1.872 59.997 58.100 0.042 0.000 1.149 224 Y CB -0.750 37.742 38.460 0.052 0.000 0.976 224 Y HN 0.242 nan 8.280 nan 0.000 0.505 225 H N 0.222 119.383 119.070 0.153 0.000 2.326 225 H HA -0.130 4.425 4.556 -0.002 0.000 0.301 225 H C 2.140 177.489 175.328 0.035 0.000 1.081 225 H CA 1.948 58.048 56.048 0.086 0.000 1.334 225 H CB -0.277 29.526 29.762 0.070 0.000 1.385 225 H HN 0.332 nan 8.280 nan 0.000 0.504 226 I N 0.912 121.403 120.570 -0.131 0.000 2.335 226 I HA -0.272 3.897 4.170 -0.002 0.000 0.251 226 I C 1.782 177.769 176.117 -0.217 0.000 1.129 226 I CA 1.011 62.130 61.300 -0.301 0.000 1.402 226 I CB -0.038 37.667 38.000 -0.493 0.000 1.069 226 I HN 0.214 nan 8.210 nan 0.000 0.424 227 L N 0.312 121.471 121.223 -0.106 0.000 2.700 227 L HA 0.207 4.546 4.340 -0.002 0.000 0.234 227 L C 0.057 177.009 176.870 0.137 0.000 1.156 227 L CA -0.057 54.814 54.840 0.051 0.000 0.946 227 L CB -0.292 41.760 42.059 -0.012 0.000 1.216 227 L HN 0.265 nan 8.230 nan 0.000 0.493 228 N N 1.718 120.436 118.700 0.030 0.000 2.756 228 N HA -0.178 4.561 4.740 -0.002 0.000 0.248 228 N C -0.460 175.109 175.510 0.100 0.000 1.062 228 N CA 1.314 54.386 53.050 0.036 0.000 0.696 228 N CB -1.247 37.256 38.487 0.028 0.000 0.946 228 N HN 0.564 nan 8.380 nan 0.000 0.548 229 I N 0.000 120.657 120.570 0.146 0.000 2.984 229 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 229 I CA 0.000 61.394 61.300 0.156 0.000 1.566 229 I CB 0.000 38.138 38.000 0.230 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494