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 3e3i_1_H DATA FIRST_RESID 1 DATA SEQUENCE MDKIKQLFAN NYSWAQRMKE EXXXXXXXXX XHQTPHYLWI ACSDSRVPAE DATA SEQUENCE KLTNLEPGEL FVHRNVANQV IHTDFNCLSV VQYAVDVLKI EHIIICGHTN DATA SEQUENCE CGGIHAAMAD KDLGLINNWL LHIRDIWFKH GHLLGKLSPE KRADMLTKIN DATA SEQUENCE VAEQVYNLGR TSIVKSAWER GQKLSLHGWV YDVNDGFLVD QGVMATSRET DATA SEQUENCE LEISYRNAIA RLSILDEEN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 D N 1.670 122.082 120.400 0.019 0.000 2.178 2 D HA -0.070 4.569 4.640 -0.001 0.000 0.201 2 D C 1.877 178.188 176.300 0.018 0.000 0.980 2 D CA 1.221 55.234 54.000 0.022 0.000 0.842 2 D CB 0.307 41.116 40.800 0.015 0.000 0.948 2 D HN 0.324 nan 8.370 nan 0.000 0.472 3 K N 0.213 120.616 120.400 0.004 0.000 2.057 3 K HA -0.102 4.218 4.320 -0.001 0.000 0.207 3 K C 1.949 178.535 176.600 -0.023 0.000 1.049 3 K CA 0.643 56.923 56.287 -0.011 0.000 0.931 3 K CB -0.056 32.431 32.500 -0.022 0.000 0.714 3 K HN 0.227 nan 8.250 nan 0.000 0.440 4 I N 1.799 122.361 120.570 -0.013 0.000 2.286 4 I HA -0.201 3.969 4.170 -0.001 0.000 0.245 4 I C 2.081 178.231 176.117 0.055 0.000 1.104 4 I CA 1.292 62.571 61.300 -0.034 0.000 1.397 4 I CB -0.767 37.237 38.000 0.006 0.000 1.072 4 I HN 0.157 nan 8.210 nan 0.000 0.417 5 K N 0.242 120.715 120.400 0.121 0.000 2.103 5 K HA -0.261 4.058 4.320 -0.001 0.000 0.207 5 K C 2.090 178.773 176.600 0.138 0.000 1.048 5 K CA 1.432 57.824 56.287 0.175 0.000 0.930 5 K CB -0.144 32.416 32.500 0.100 0.000 0.716 5 K HN 0.174 nan 8.250 nan 0.000 0.444 6 Q N 1.405 121.245 119.800 0.067 0.000 2.079 6 Q HA -0.074 4.265 4.340 -0.001 0.000 0.200 6 Q C 1.892 177.917 176.000 0.042 0.000 0.974 6 Q CA 1.134 56.967 55.803 0.049 0.000 0.840 6 Q CB -0.194 28.556 28.738 0.020 0.000 0.898 6 Q HN 0.338 nan 8.270 nan 0.000 0.430 7 L N -0.749 120.464 121.223 -0.016 0.000 2.017 7 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 7 L C 1.782 178.634 176.870 -0.030 0.000 1.073 7 L CA 1.267 56.057 54.840 -0.082 0.000 0.745 7 L CB -0.289 41.648 42.059 -0.203 0.000 0.894 7 L HN 0.237 nan 8.230 nan 0.000 0.432 8 F N 0.214 120.186 119.950 0.038 0.000 2.126 8 F HA -0.223 4.304 4.527 -0.001 0.000 0.299 8 F C 2.605 178.464 175.800 0.098 0.000 1.096 8 F CA 1.270 59.306 58.000 0.060 0.000 1.255 8 F CB -1.109 37.906 39.000 0.026 0.000 0.997 8 F HN 0.178 nan 8.300 nan 0.000 0.479 9 A N 0.099 123.082 122.820 0.273 0.000 1.902 9 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 9 A C 2.131 179.846 177.584 0.218 0.000 1.181 9 A CA 1.879 54.044 52.037 0.213 0.000 0.623 9 A CB -0.776 18.306 19.000 0.137 0.000 0.818 9 A HN 0.349 nan 8.150 nan 0.000 0.443 10 N N 0.514 119.310 118.700 0.161 0.000 2.120 10 N HA -0.166 4.574 4.740 -0.001 0.000 0.188 10 N C 1.694 177.333 175.510 0.215 0.000 1.024 10 N CA 1.402 54.537 53.050 0.140 0.000 0.852 10 N CB -0.704 37.818 38.487 0.058 0.000 1.003 10 N HN 0.704 nan 8.380 nan 0.000 0.424 11 N N -0.082 118.754 118.700 0.228 0.000 2.120 11 N HA -0.206 4.533 4.740 -0.001 0.000 0.188 11 N C 1.750 177.497 175.510 0.395 0.000 1.024 11 N CA 0.878 54.122 53.050 0.323 0.000 0.852 11 N CB -0.209 38.437 38.487 0.266 0.000 1.003 11 N HN 0.225 nan 8.380 nan 0.000 0.424 12 Y N 1.661 122.091 120.300 0.217 0.000 2.114 12 Y HA -0.158 4.392 4.550 -0.000 0.000 0.284 12 Y C 3.079 179.045 175.900 0.111 0.000 1.143 12 Y CA 2.109 60.296 58.100 0.144 0.000 1.135 12 Y CB -0.942 37.583 38.460 0.107 0.000 0.980 12 Y HN 0.069 nan 8.280 nan 0.000 0.499 13 S N -0.480 115.342 115.700 0.204 0.000 2.370 13 S HA -0.283 4.186 4.470 -0.001 0.000 0.226 13 S C 1.907 176.542 174.600 0.057 0.000 1.033 13 S CA 1.750 60.006 58.200 0.092 0.000 1.011 13 S CB -0.962 62.330 63.200 0.153 0.000 0.852 13 S HN 0.711 nan 8.310 nan 0.000 0.457 14 W N 2.033 123.319 121.300 -0.023 0.000 2.378 14 W HA 0.042 4.702 4.660 -0.001 0.000 0.313 14 W C 2.443 178.924 176.519 -0.063 0.000 1.197 14 W CA 1.704 59.029 57.345 -0.034 0.000 1.304 14 W CB -1.010 28.441 29.460 -0.014 0.000 1.148 14 W HN 0.307 nan 8.180 nan 0.000 0.494 15 A N 0.014 122.608 122.820 -0.377 0.000 1.972 15 A HA -0.238 4.081 4.320 -0.001 0.000 0.219 15 A C 2.037 179.294 177.584 -0.544 0.000 1.169 15 A CA 1.879 53.471 52.037 -0.743 0.000 0.635 15 A CB -0.963 17.861 19.000 -0.293 0.000 0.810 15 A HN 0.601 nan 8.150 nan 0.000 0.446 16 Q N -0.712 118.818 119.800 -0.450 0.000 2.123 16 Q HA -0.148 4.192 4.340 -0.001 0.000 0.199 16 Q C 2.338 178.155 176.000 -0.305 0.000 0.966 16 Q CA 1.335 56.890 55.803 -0.412 0.000 0.845 16 Q CB -0.108 28.298 28.738 -0.553 0.000 0.907 16 Q HN 0.705 nan 8.270 nan 0.000 0.439 17 R N -0.339 119.993 120.500 -0.280 0.000 2.096 17 R HA -0.176 4.164 4.340 -0.001 0.000 0.235 17 R C 2.070 178.221 176.300 -0.248 0.000 1.127 17 R CA 1.491 57.467 56.100 -0.206 0.000 0.968 17 R CB -0.112 30.108 30.300 -0.134 0.000 0.861 17 R HN 0.210 nan 8.270 nan 0.000 0.440 18 M N 1.280 120.633 119.600 -0.412 0.000 2.080 18 M HA -0.168 4.312 4.480 -0.001 0.000 0.260 18 M C 2.121 178.259 176.300 -0.271 0.000 1.068 18 M CA 1.835 56.891 55.300 -0.408 0.000 1.109 18 M CB -0.338 31.832 32.600 -0.718 0.000 1.342 18 M HN 0.065 nan 8.290 nan 0.000 0.405 19 K N -0.142 120.095 120.400 -0.273 0.000 2.001 19 K HA -0.197 4.123 4.320 -0.001 0.000 0.208 19 K C 1.779 178.297 176.600 -0.137 0.000 1.048 19 K CA 1.787 57.961 56.287 -0.187 0.000 0.932 19 K CB -0.281 32.108 32.500 -0.184 0.000 0.715 19 K HN 0.597 nan 8.250 nan 0.000 0.437 20 E N 0.539 120.656 120.200 -0.138 0.000 2.347 20 E HA -0.137 4.213 4.350 -0.001 0.000 0.196 20 E C 0.557 177.109 176.600 -0.081 0.000 1.008 20 E CA 0.438 56.780 56.400 -0.098 0.000 0.852 20 E CB 0.041 29.686 29.700 -0.093 0.000 0.783 20 E HN 0.445 nan 8.360 nan 0.000 0.505 33 Q N 0.475 120.344 119.800 0.114 0.000 2.119 33 Q HA 0.008 4.348 4.340 -0.001 0.000 0.201 33 Q C 0.259 176.297 176.000 0.063 0.000 0.972 33 Q CA 1.199 57.051 55.803 0.082 0.000 0.847 33 Q CB 0.450 29.212 28.738 0.041 0.000 0.903 33 Q HN 0.191 nan 8.270 nan 0.000 0.433 34 T N 2.809 117.376 114.554 0.022 0.000 2.771 34 T HA 0.326 4.675 4.350 -0.001 0.000 0.281 34 T C -2.501 172.134 174.700 -0.109 0.000 0.982 34 T CA -1.533 60.517 62.100 -0.083 0.000 0.978 34 T CB 1.625 70.380 68.868 -0.188 0.000 0.930 34 T HN 0.010 nan 8.240 nan 0.000 0.447 35 P HA 0.291 nan 4.420 nan 0.000 0.274 35 P C -0.275 176.927 177.300 -0.163 0.000 1.231 35 P CA -0.342 62.794 63.100 0.059 0.000 0.790 35 P CB 0.917 32.732 31.700 0.192 0.000 0.951 36 H N -0.911 118.205 119.070 0.078 0.000 2.652 36 H HA 0.279 4.835 4.556 -0.001 0.000 0.274 36 H C -0.442 174.668 175.328 -0.363 0.000 1.021 36 H CA 0.362 56.290 56.048 -0.200 0.000 1.187 36 H CB -0.105 29.453 29.762 -0.339 0.000 1.505 36 H HN 0.384 nan 8.280 nan 0.000 0.530 37 Y N -0.085 120.385 120.300 0.283 0.000 2.504 37 Y HA 0.329 4.878 4.550 -0.001 0.000 0.344 37 Y C -1.066 175.016 175.900 0.304 0.000 1.023 37 Y CA -1.481 56.801 58.100 0.303 0.000 1.020 37 Y CB 1.854 40.507 38.460 0.321 0.000 1.282 37 Y HN -0.150 nan 8.280 nan 0.000 0.454 38 L N 3.769 125.254 121.223 0.437 0.000 2.272 38 L HA 0.423 4.762 4.340 -0.001 0.000 0.289 38 L C -1.329 175.767 176.870 0.377 0.000 1.032 38 L CA -0.859 54.225 54.840 0.408 0.000 0.810 38 L CB 0.653 42.902 42.059 0.315 0.000 1.205 38 L HN 0.790 nan 8.230 nan 0.000 0.422 39 W N 8.440 129.836 121.300 0.158 0.000 2.294 39 W HA 0.448 5.107 4.660 -0.001 0.000 0.314 39 W C -1.401 175.164 176.519 0.077 0.000 1.044 39 W CA -0.811 56.582 57.345 0.079 0.000 1.284 39 W CB 1.262 30.755 29.460 0.055 0.000 1.231 39 W HN 0.431 nan 8.180 nan 0.000 0.419 40 I N 6.454 126.975 120.570 -0.083 0.000 2.330 40 I HA 0.519 4.688 4.170 -0.001 0.000 0.289 40 I C 0.304 176.331 176.117 -0.151 0.000 1.001 40 I CA -0.144 61.156 61.300 -0.001 0.000 1.193 40 I CB 0.919 38.941 38.000 0.036 0.000 1.345 40 I HN 0.411 nan 8.210 nan 0.000 0.461 41 A N 5.023 127.838 122.820 -0.010 0.000 2.535 41 A HA 0.636 4.955 4.320 -0.001 0.000 0.296 41 A C -1.344 176.277 177.584 0.062 0.000 1.248 41 A CA -0.507 51.543 52.037 0.021 0.000 0.686 41 A CB 1.341 20.467 19.000 0.210 0.000 1.315 41 A HN 0.666 nan 8.150 nan 0.000 0.460 42 C N -0.183 119.179 119.300 0.104 0.000 2.405 42 C HA 0.569 5.028 4.460 -0.001 0.000 0.365 42 C C 1.937 176.939 174.990 0.019 0.000 1.233 42 C CA 0.323 59.391 59.018 0.083 0.000 2.230 42 C CB 0.636 28.491 27.740 0.192 0.000 2.443 42 C HN 0.803 nan 8.230 nan 0.000 0.556 43 S N 2.401 118.091 115.700 -0.016 0.000 2.440 43 S HA -0.138 4.331 4.470 -0.001 0.000 0.238 43 S C 1.381 175.955 174.600 -0.043 0.000 1.010 43 S CA 1.472 59.639 58.200 -0.054 0.000 0.972 43 S CB -0.277 62.872 63.200 -0.086 0.000 0.774 43 S HN 0.833 nan 8.310 nan 0.000 0.501 44 D N 1.108 121.496 120.400 -0.020 0.000 2.133 44 D HA -0.084 4.556 4.640 -0.001 0.000 0.195 44 D C 0.968 177.205 176.300 -0.106 0.000 0.997 44 D CA 1.020 54.991 54.000 -0.049 0.000 0.840 44 D CB -0.426 40.359 40.800 -0.024 0.000 0.947 44 D HN 0.312 nan 8.370 nan 0.000 0.452 45 S N -0.181 115.442 115.700 -0.127 0.000 3.524 45 S HA -0.231 4.239 4.470 -0.001 0.000 0.377 45 S C 1.184 175.736 174.600 -0.080 0.000 0.949 45 S CA 0.126 58.280 58.200 -0.077 0.000 1.264 45 S CB -0.509 62.657 63.200 -0.057 0.000 0.918 45 S HN 0.176 nan 8.310 nan 0.000 0.517 46 R N 0.522 120.952 120.500 -0.117 0.000 2.060 46 R HA 0.089 4.428 4.340 -0.001 0.000 0.225 46 R C 0.963 177.279 176.300 0.027 0.000 1.155 46 R CA 1.607 57.686 56.100 -0.035 0.000 0.930 46 R CB -0.707 29.572 30.300 -0.034 0.000 0.829 46 R HN 0.450 nan 8.270 nan 0.000 0.433 47 V N 4.448 124.424 119.914 0.102 0.000 2.350 47 V HA 0.227 4.346 4.120 -0.001 0.000 0.276 47 V C -2.181 173.834 176.094 -0.132 0.000 1.028 47 V CA -1.955 60.298 62.300 -0.078 0.000 0.860 47 V CB 1.264 32.942 31.823 -0.241 0.000 0.990 47 V HN 0.128 nan 8.190 nan 0.000 0.453 48 P HA 0.145 nan 4.420 nan 0.000 0.269 48 P C 0.783 177.915 177.300 -0.281 0.000 1.209 48 P CA -0.051 62.945 63.100 -0.174 0.000 0.776 48 P CB 0.848 32.441 31.700 -0.177 0.000 0.876 49 A N 2.642 125.223 122.820 -0.398 0.000 1.948 49 A HA -0.247 4.073 4.320 -0.001 0.000 0.220 49 A C 1.824 179.009 177.584 -0.665 0.000 1.177 49 A CA 1.827 53.367 52.037 -0.828 0.000 0.636 49 A CB -1.044 17.026 19.000 -1.551 0.000 0.815 49 A HN 0.555 nan 8.150 nan 0.000 0.449 50 E N -0.393 119.538 120.200 -0.449 0.000 2.106 50 E HA -0.120 4.230 4.350 -0.001 0.000 0.192 50 E C 1.986 178.420 176.600 -0.276 0.000 0.984 50 E CA 1.473 57.673 56.400 -0.332 0.000 0.806 50 E CB -0.157 29.397 29.700 -0.244 0.000 0.750 50 E HN 0.730 nan 8.360 nan 0.000 0.458 51 K N 0.443 120.685 120.400 -0.263 0.000 2.062 51 K HA -0.037 4.283 4.320 -0.001 0.000 0.205 51 K C 1.917 178.370 176.600 -0.245 0.000 1.051 51 K CA 0.733 56.885 56.287 -0.225 0.000 0.941 51 K CB -0.083 32.293 32.500 -0.206 0.000 0.719 51 K HN 0.057 nan 8.250 nan 0.000 0.440 52 L N 0.601 121.648 121.223 -0.293 0.000 2.079 52 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 52 L C 2.415 179.161 176.870 -0.206 0.000 1.081 52 L CA 1.924 56.602 54.840 -0.269 0.000 0.752 52 L CB -0.486 41.420 42.059 -0.255 0.000 0.896 52 L HN 0.489 nan 8.230 nan 0.000 0.433 53 T N -5.768 108.640 114.554 -0.244 0.000 3.015 53 T HA 0.004 4.354 4.350 -0.001 0.000 0.250 53 T C 1.028 175.619 174.700 -0.182 0.000 1.057 53 T CA 0.205 62.184 62.100 -0.201 0.000 1.066 53 T CB -0.257 68.438 68.868 -0.289 0.000 0.959 53 T HN 0.389 nan 8.240 nan 0.000 0.488 54 N N 0.823 119.410 118.700 -0.187 0.000 2.721 54 N HA -0.136 4.604 4.740 -0.001 0.000 0.249 54 N C -0.740 174.692 175.510 -0.130 0.000 1.072 54 N CA -0.178 52.784 53.050 -0.146 0.000 0.710 54 N CB -1.173 37.244 38.487 -0.117 0.000 0.993 54 N HN 0.539 nan 8.380 nan 0.000 0.547 55 L N 0.740 121.867 121.223 -0.160 0.000 2.456 55 L HA 0.262 4.601 4.340 -0.001 0.000 0.257 55 L C 1.016 177.815 176.870 -0.119 0.000 1.162 55 L CA -0.387 54.376 54.840 -0.128 0.000 0.808 55 L CB 0.568 42.526 42.059 -0.167 0.000 1.136 55 L HN 0.176 nan 8.230 nan 0.000 0.466 56 E N 1.126 121.257 120.200 -0.115 0.000 2.404 56 E HA 0.117 4.466 4.350 -0.001 0.000 0.261 56 E C -2.232 174.227 176.600 -0.236 0.000 1.074 56 E CA -1.482 54.785 56.400 -0.221 0.000 0.917 56 E CB 0.282 29.743 29.700 -0.398 0.000 0.965 56 E HN 0.315 nan 8.360 nan 0.000 0.433 57 P HA 0.023 nan 4.420 nan 0.000 0.268 57 P C 0.406 177.653 177.300 -0.090 0.000 1.205 57 P CA 0.669 63.694 63.100 -0.124 0.000 0.771 57 P CB 0.595 32.257 31.700 -0.064 0.000 0.858 58 G N 1.857 110.668 108.800 0.018 0.000 2.199 58 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.254 58 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.254 58 G C 1.005 176.012 174.900 0.178 0.000 0.982 58 G CA -0.156 45.012 45.100 0.113 0.000 0.632 58 G HN 0.505 nan 8.290 nan 0.000 0.529 59 E N -0.209 120.091 120.200 0.166 0.000 2.427 59 E HA 0.181 4.531 4.350 -0.001 0.000 0.196 59 E C 1.232 178.063 176.600 0.386 0.000 1.028 59 E CA 0.420 57.014 56.400 0.322 0.000 0.864 59 E CB 0.139 30.032 29.700 0.322 0.000 0.813 59 E HN 0.613 nan 8.360 nan 0.000 0.514 60 L N 0.739 122.108 121.223 0.243 0.000 2.307 60 L HA 0.334 4.674 4.340 -0.001 0.000 0.284 60 L C -0.412 176.655 176.870 0.328 0.000 1.023 60 L CA -0.854 54.146 54.840 0.266 0.000 0.810 60 L CB 1.080 43.175 42.059 0.062 0.000 1.231 60 L HN -0.152 nan 8.230 nan 0.000 0.423 61 F N 3.571 123.643 119.950 0.204 0.000 2.415 61 F HA 0.579 5.106 4.527 -0.001 0.000 0.348 61 F C -0.387 175.542 175.800 0.215 0.000 1.119 61 F CA -0.615 57.494 58.000 0.182 0.000 1.069 61 F CB 1.422 40.529 39.000 0.178 0.000 1.124 61 F HN -0.009 nan 8.300 nan 0.000 0.472 62 V N 5.637 125.469 119.914 -0.137 0.000 2.487 62 V HA 0.295 4.415 4.120 -0.001 0.000 0.298 62 V C -1.162 174.911 176.094 -0.036 0.000 1.028 62 V CA -0.791 61.521 62.300 0.021 0.000 0.860 62 V CB 1.551 33.387 31.823 0.021 0.000 0.991 62 V HN 0.745 nan 8.190 nan 0.000 0.427 63 H N 4.593 123.658 119.070 -0.007 0.000 2.489 63 H HA 0.722 5.278 4.556 -0.001 0.000 0.343 63 H C -0.505 174.849 175.328 0.044 0.000 1.086 63 H CA -0.591 55.447 56.048 -0.016 0.000 1.198 63 H CB 1.226 30.988 29.762 0.000 0.000 1.490 63 H HN 0.595 nan 8.280 nan 0.000 0.504 64 R N 3.697 123.885 120.500 -0.520 0.000 2.561 64 R HA 0.348 4.688 4.340 -0.001 0.000 0.297 64 R C -0.934 175.057 176.300 -0.515 0.000 0.969 64 R CA -1.025 54.852 56.100 -0.370 0.000 0.879 64 R CB 1.472 31.681 30.300 -0.152 0.000 1.178 64 R HN 0.895 nan 8.270 nan 0.000 0.445 65 N N -0.995 117.537 118.700 -0.280 0.000 2.972 65 N HA 0.239 4.978 4.740 -0.001 0.000 0.262 65 N C -1.272 174.229 175.510 -0.015 0.000 1.478 65 N CA -0.863 52.084 53.050 -0.171 0.000 0.841 65 N CB 0.934 39.415 38.487 -0.010 0.000 1.512 65 N HN 0.110 nan 8.380 nan 0.000 0.548 66 V N 0.447 120.346 119.914 -0.025 0.000 2.470 66 V HA 0.474 4.594 4.120 -0.001 0.000 0.276 66 V C 1.029 177.297 176.094 0.290 0.000 1.040 66 V CA 0.457 62.804 62.300 0.078 0.000 1.008 66 V CB -0.381 31.422 31.823 -0.033 0.000 0.990 66 V HN 1.205 nan 8.190 nan 0.000 0.477 67 A N 5.376 128.291 122.820 0.160 0.000 2.905 67 A HA -0.210 4.110 4.320 -0.001 0.000 0.260 67 A C 0.944 178.593 177.584 0.108 0.000 1.398 67 A CA 0.756 52.858 52.037 0.109 0.000 0.840 67 A CB -2.168 16.882 19.000 0.083 0.000 1.059 67 A HN 2.043 nan 8.150 nan 0.000 0.647 68 N N -1.905 116.873 118.700 0.131 0.000 2.688 68 N HA -0.237 4.503 4.740 -0.001 0.000 0.258 68 N C -0.305 175.250 175.510 0.075 0.000 1.016 68 N CA 1.537 54.642 53.050 0.092 0.000 0.747 68 N CB -1.557 36.956 38.487 0.043 0.000 0.895 68 N HN 0.922 nan 8.380 nan 0.000 0.543 69 Q N 0.011 119.888 119.800 0.128 0.000 2.222 69 Q HA 0.549 4.889 4.340 -0.001 0.000 0.252 69 Q C -0.129 175.874 176.000 0.005 0.000 0.926 69 Q CA -0.787 55.015 55.803 -0.002 0.000 0.899 69 Q CB 2.290 30.923 28.738 -0.174 0.000 1.250 69 Q HN 0.221 nan 8.270 nan 0.000 0.441 70 V N 4.145 123.999 119.914 -0.100 0.000 2.284 70 V HA 0.325 4.444 4.120 -0.001 0.000 0.274 70 V C -0.206 175.725 176.094 -0.271 0.000 1.023 70 V CA -0.335 61.894 62.300 -0.119 0.000 0.808 70 V CB 0.505 32.279 31.823 -0.083 0.000 1.035 70 V HN 0.639 nan 8.190 nan 0.000 0.445 71 I N 3.882 124.243 120.570 -0.349 0.000 2.396 71 I HA 0.323 4.493 4.170 -0.001 0.000 0.292 71 I C 1.593 177.510 176.117 -0.335 0.000 0.999 71 I CA -0.554 60.404 61.300 -0.569 0.000 1.310 71 I CB 1.257 38.777 38.000 -0.799 0.000 1.404 71 I HN 0.600 nan 8.210 nan 0.000 0.496 72 H N 3.081 122.028 119.070 -0.206 0.000 2.390 72 H HA -0.115 4.440 4.556 -0.001 0.000 0.298 72 H C 1.534 176.794 175.328 -0.113 0.000 1.106 72 H CA 1.969 57.934 56.048 -0.137 0.000 1.297 72 H CB -0.286 29.417 29.762 -0.097 0.000 1.375 72 H HN 0.651 nan 8.280 nan 0.000 0.509 73 T N -1.667 112.901 114.554 0.024 0.000 3.228 73 T HA 0.072 4.421 4.350 -0.001 0.000 0.278 73 T C 0.116 174.845 174.700 0.048 0.000 1.014 73 T CA -0.495 61.625 62.100 0.034 0.000 0.904 73 T CB 0.061 68.974 68.868 0.075 0.000 1.110 73 T HN -0.041 nan 8.240 nan 0.000 0.541 74 D N 0.900 121.304 120.400 0.007 0.000 2.374 74 D HA 0.225 4.864 4.640 -0.001 0.000 0.240 74 D C 0.513 176.861 176.300 0.079 0.000 1.229 74 D CA -1.161 52.892 54.000 0.090 0.000 0.895 74 D CB -0.035 40.821 40.800 0.094 0.000 1.046 74 D HN 0.185 nan 8.370 nan 0.000 0.498 75 F N 3.518 123.490 119.950 0.037 0.000 2.216 75 F HA -0.198 4.328 4.527 -0.001 0.000 0.300 75 F C 2.099 177.897 175.800 -0.002 0.000 1.085 75 F CA 0.992 59.002 58.000 0.015 0.000 1.326 75 F CB 0.074 39.087 39.000 0.021 0.000 1.027 75 F HN 0.412 nan 8.300 nan 0.000 0.497 76 N N 0.054 118.892 118.700 0.229 0.000 2.051 76 N HA -0.235 4.504 4.740 -0.001 0.000 0.192 76 N C 2.229 177.692 175.510 -0.079 0.000 1.049 76 N CA 1.882 55.004 53.050 0.119 0.000 0.845 76 N CB -1.115 37.459 38.487 0.147 0.000 1.031 76 N HN 0.404 nan 8.380 nan 0.000 0.425 77 C N 0.916 120.113 119.300 -0.172 0.000 2.429 77 C HA 0.056 4.516 4.460 -0.001 0.000 0.277 77 C C 2.771 177.626 174.990 -0.225 0.000 1.262 77 C CA 0.264 59.025 59.018 -0.430 0.000 1.733 77 C CB -1.439 26.157 27.740 -0.240 0.000 2.010 77 C HN 0.474 nan 8.230 nan 0.000 0.483 78 L N 0.704 121.835 121.223 -0.152 0.000 2.131 78 L HA -0.081 4.258 4.340 -0.001 0.000 0.210 78 L C 2.714 179.501 176.870 -0.139 0.000 1.092 78 L CA 1.835 56.576 54.840 -0.165 0.000 0.759 78 L CB -1.517 40.404 42.059 -0.230 0.000 0.903 78 L HN 0.420 nan 8.230 nan 0.000 0.435 79 S N -0.530 115.109 115.700 -0.102 0.000 2.368 79 S HA -0.121 4.348 4.470 -0.001 0.000 0.224 79 S C 2.130 176.771 174.600 0.069 0.000 1.029 79 S CA 0.964 59.164 58.200 -0.000 0.000 0.988 79 S CB -0.049 63.216 63.200 0.107 0.000 0.838 79 S HN 0.199 nan 8.310 nan 0.000 0.462 80 V N 1.488 121.421 119.914 0.031 0.000 2.287 80 V HA -0.169 3.950 4.120 -0.001 0.000 0.248 80 V C 2.314 178.538 176.094 0.216 0.000 1.053 80 V CA 1.626 64.018 62.300 0.154 0.000 1.027 80 V CB -0.810 31.002 31.823 -0.019 0.000 0.646 80 V HN 0.334 nan 8.190 nan 0.000 0.447 81 V N -0.244 119.705 119.914 0.059 0.000 2.295 81 V HA -0.284 3.835 4.120 -0.001 0.000 0.246 81 V C 2.509 178.607 176.094 0.007 0.000 1.049 81 V CA 2.283 64.597 62.300 0.025 0.000 1.024 81 V CB -0.672 31.117 31.823 -0.057 0.000 0.648 81 V HN 0.577 nan 8.190 nan 0.000 0.447 82 Q N -0.764 119.034 119.800 -0.003 0.000 2.079 82 Q HA -0.236 4.103 4.340 -0.001 0.000 0.200 82 Q C 2.238 178.254 176.000 0.027 0.000 0.974 82 Q CA 2.079 57.868 55.803 -0.022 0.000 0.840 82 Q CB -0.355 28.360 28.738 -0.038 0.000 0.898 82 Q HN 0.727 nan 8.270 nan 0.000 0.430 83 Y N 0.825 121.110 120.300 -0.025 0.000 2.145 83 Y HA -0.214 4.335 4.550 -0.001 0.000 0.286 83 Y C 2.238 178.064 175.900 -0.123 0.000 1.145 83 Y CA 2.114 60.192 58.100 -0.038 0.000 1.148 83 Y CB -0.603 37.883 38.460 0.043 0.000 0.981 83 Y HN 0.191 nan 8.280 nan 0.000 0.507 84 A N -0.624 122.180 122.820 -0.028 0.000 1.892 84 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 84 A C 2.316 179.770 177.584 -0.217 0.000 1.188 84 A CA 2.515 54.430 52.037 -0.202 0.000 0.631 84 A CB -1.355 17.676 19.000 0.052 0.000 0.822 84 A HN 0.351 nan 8.150 nan 0.000 0.447 85 V N 0.086 119.914 119.914 -0.144 0.000 2.302 85 V HA -0.142 3.978 4.120 -0.001 0.000 0.243 85 V C 1.977 177.968 176.094 -0.171 0.000 1.036 85 V CA 2.155 64.362 62.300 -0.155 0.000 1.020 85 V CB -0.733 30.998 31.823 -0.153 0.000 0.657 85 V HN 0.470 nan 8.190 nan 0.000 0.453 86 D N -0.492 119.811 120.400 -0.162 0.000 2.249 86 D HA -0.010 4.629 4.640 -0.001 0.000 0.205 86 D C 1.865 178.053 176.300 -0.187 0.000 0.962 86 D CA 0.857 54.770 54.000 -0.145 0.000 0.860 86 D CB 0.345 41.083 40.800 -0.102 0.000 0.955 86 D HN 0.349 nan 8.370 nan 0.000 0.505 87 V N 0.055 119.790 119.914 -0.297 0.000 2.721 87 V HA 0.066 4.185 4.120 -0.001 0.000 0.236 87 V C 2.231 178.059 176.094 -0.444 0.000 1.116 87 V CA 0.285 62.349 62.300 -0.393 0.000 1.148 87 V CB -0.120 31.342 31.823 -0.603 0.000 0.886 87 V HN 0.069 nan 8.190 nan 0.000 0.490 88 L N 0.017 120.894 121.223 -0.577 0.000 2.478 88 L HA 0.092 4.431 4.340 -0.001 0.000 0.223 88 L C 0.882 177.557 176.870 -0.325 0.000 1.140 88 L CA 0.342 54.894 54.840 -0.481 0.000 0.842 88 L CB -0.294 41.407 42.059 -0.596 0.000 0.953 88 L HN 0.318 nan 8.230 nan 0.000 0.452 89 K N 0.146 120.384 120.400 -0.270 0.000 3.069 89 K HA -0.170 4.149 4.320 -0.001 0.000 0.267 89 K C -0.014 176.472 176.600 -0.190 0.000 1.082 89 K CA 0.690 56.859 56.287 -0.197 0.000 0.782 89 K CB -2.481 29.923 32.500 -0.160 0.000 1.230 89 K HN 0.333 nan 8.250 nan 0.000 0.488 90 I N 1.096 121.546 120.570 -0.201 0.000 2.710 90 I HA -0.115 4.054 4.170 -0.001 0.000 0.286 90 I C 1.645 177.675 176.117 -0.145 0.000 1.181 90 I CA 0.720 61.925 61.300 -0.158 0.000 1.430 90 I CB 0.343 38.286 38.000 -0.096 0.000 1.367 90 I HN 0.159 nan 8.210 nan 0.000 0.577 91 E N 3.996 124.070 120.200 -0.210 0.000 2.489 91 E HA 0.116 4.466 4.350 -0.001 0.000 0.204 91 E C -0.588 175.742 176.600 -0.450 0.000 1.006 91 E CA 0.165 56.358 56.400 -0.346 0.000 0.936 91 E CB 0.444 29.852 29.700 -0.488 0.000 1.002 91 E HN 0.490 nan 8.360 nan 0.000 0.488 92 H N 0.160 119.291 119.070 0.102 0.000 2.744 92 H HA 0.396 4.952 4.556 -0.001 0.000 0.339 92 H C -0.608 174.855 175.328 0.225 0.000 1.004 92 H CA -0.488 55.698 56.048 0.230 0.000 1.257 92 H CB 1.270 31.202 29.762 0.283 0.000 1.552 92 H HN -0.049 nan 8.280 nan 0.000 0.522 93 I N 4.648 125.404 120.570 0.309 0.000 2.433 93 I HA 0.363 4.532 4.170 -0.001 0.000 0.292 93 I C -0.135 176.048 176.117 0.109 0.000 1.001 93 I CA -0.587 60.821 61.300 0.180 0.000 1.119 93 I CB 1.870 39.915 38.000 0.075 0.000 1.289 93 I HN 0.319 nan 8.210 nan 0.000 0.438 94 I N 6.855 127.389 120.570 -0.060 0.000 2.447 94 I HA 0.420 4.590 4.170 -0.001 0.000 0.287 94 I C -0.439 175.361 176.117 -0.528 0.000 1.023 94 I CA -0.407 60.630 61.300 -0.438 0.000 1.083 94 I CB 2.031 39.581 38.000 -0.751 0.000 1.245 94 I HN 0.375 nan 8.210 nan 0.000 0.434 95 I N 5.627 125.914 120.570 -0.472 0.000 2.315 95 I HA 0.281 4.451 4.170 -0.001 0.000 0.291 95 I C -0.462 175.385 176.117 -0.450 0.000 1.006 95 I CA -0.357 60.715 61.300 -0.379 0.000 1.265 95 I CB 1.416 39.308 38.000 -0.179 0.000 1.387 95 I HN 0.555 nan 8.210 nan 0.000 0.475 96 C N 6.176 125.189 119.300 -0.477 0.000 2.322 96 C HA 0.781 5.240 4.460 -0.001 0.000 0.324 96 C C 0.691 175.665 174.990 -0.028 0.000 1.249 96 C CA -0.218 58.639 59.018 -0.267 0.000 1.453 96 C CB -0.175 27.310 27.740 -0.426 0.000 2.145 96 C HN 0.950 nan 8.230 nan 0.000 0.466 97 G N 3.169 111.986 108.800 0.028 0.000 2.557 97 G HA2 0.746 4.706 3.960 -0.001 0.000 0.302 97 G HA3 0.746 4.706 3.960 -0.001 0.000 0.302 97 G C -1.089 173.807 174.900 -0.007 0.000 1.311 97 G CA -0.305 44.812 45.100 0.029 0.000 1.030 97 G HN 1.094 nan 8.290 nan 0.000 0.509 98 H N -3.097 115.814 119.070 -0.264 0.000 3.079 98 H HA 0.588 5.144 4.556 -0.001 0.000 0.356 98 H C -0.120 175.017 175.328 -0.318 0.000 1.221 98 H CA -0.466 55.267 56.048 -0.525 0.000 1.185 98 H CB 0.770 30.075 29.762 -0.762 0.000 1.882 98 H HN 0.702 nan 8.280 nan 0.000 0.543 99 T N 0.233 114.587 114.554 -0.334 0.000 2.813 99 T HA 0.143 4.493 4.350 -0.001 0.000 0.297 99 T C 0.715 175.279 174.700 -0.227 0.000 1.036 99 T CA -0.027 61.923 62.100 -0.249 0.000 1.044 99 T CB 0.445 69.258 68.868 -0.091 0.000 0.993 99 T HN 0.994 nan 8.240 nan 0.000 0.535 100 N N -0.685 117.899 118.700 -0.193 0.000 2.754 100 N HA -0.182 4.558 4.740 -0.001 0.000 0.248 100 N C -0.353 174.991 175.510 -0.277 0.000 1.093 100 N CA 0.523 53.516 53.050 -0.095 0.000 0.699 100 N CB -1.701 36.827 38.487 0.068 0.000 1.016 100 N HN 0.883 nan 8.380 nan 0.000 0.552 101 C N -0.193 118.718 119.300 -0.648 0.000 2.482 101 C HA 0.578 5.037 4.460 -0.001 0.000 0.378 101 C C 2.330 177.032 174.990 -0.479 0.000 1.284 101 C CA 0.149 58.807 59.018 -0.601 0.000 1.826 101 C CB -0.260 27.017 27.740 -0.771 0.000 2.473 101 C HN 0.514 nan 8.230 nan 0.000 0.562 102 G N 4.312 113.026 108.800 -0.143 0.000 2.432 102 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.219 102 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.219 102 G C 1.557 176.429 174.900 -0.047 0.000 1.135 102 G CA 1.012 46.091 45.100 -0.034 0.000 0.767 102 G HN 1.015 nan 8.290 nan 0.000 0.550 103 G N 1.136 109.901 108.800 -0.058 0.000 2.418 103 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.217 103 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.217 103 G C 1.653 176.499 174.900 -0.091 0.000 1.158 103 G CA 0.839 45.923 45.100 -0.027 0.000 0.771 103 G HN 0.302 nan 8.290 nan 0.000 0.545 104 I N 0.978 121.429 120.570 -0.198 0.000 2.179 104 I HA -0.114 4.055 4.170 -0.001 0.000 0.242 104 I C 2.495 178.499 176.117 -0.188 0.000 1.088 104 I CA 1.128 62.285 61.300 -0.238 0.000 1.357 104 I CB -1.362 36.449 38.000 -0.315 0.000 1.051 104 I HN 0.178 nan 8.210 nan 0.000 0.409 105 H N 1.068 120.047 119.070 -0.151 0.000 2.352 105 H HA -0.038 4.517 4.556 -0.001 0.000 0.299 105 H C 2.295 177.532 175.328 -0.151 0.000 1.097 105 H CA 1.538 57.498 56.048 -0.146 0.000 1.311 105 H CB -0.508 29.198 29.762 -0.094 0.000 1.377 105 H HN 0.315 nan 8.280 nan 0.000 0.504 106 A N 0.957 123.785 122.820 0.014 0.000 1.933 106 A HA -0.049 4.271 4.320 -0.001 0.000 0.218 106 A C 2.680 180.210 177.584 -0.090 0.000 1.175 106 A CA 1.661 53.683 52.037 -0.025 0.000 0.628 106 A CB -0.801 18.200 19.000 0.002 0.000 0.814 106 A HN 0.441 nan 8.150 nan 0.000 0.444 107 A N -0.428 122.307 122.820 -0.142 0.000 1.933 107 A HA -0.110 4.210 4.320 -0.001 0.000 0.218 107 A C 2.205 179.529 177.584 -0.433 0.000 1.175 107 A CA 1.823 53.723 52.037 -0.229 0.000 0.628 107 A CB -0.501 18.357 19.000 -0.237 0.000 0.814 107 A HN 0.544 nan 8.150 nan 0.000 0.444 108 M N -0.377 118.894 119.600 -0.548 0.000 2.388 108 M HA 0.147 4.626 4.480 -0.001 0.000 0.265 108 M C 1.234 177.259 176.300 -0.460 0.000 1.088 108 M CA 0.420 55.185 55.300 -0.892 0.000 1.134 108 M CB -0.301 31.847 32.600 -0.754 0.000 1.384 108 M HN 0.373 nan 8.290 nan 0.000 0.447 109 A N 0.700 123.380 122.820 -0.232 0.000 2.366 109 A HA 0.048 4.367 4.320 -0.001 0.000 0.249 109 A C 0.391 177.944 177.584 -0.051 0.000 1.084 109 A CA -0.225 51.751 52.037 -0.102 0.000 0.794 109 A CB 0.210 19.172 19.000 -0.063 0.000 1.034 109 A HN 0.200 nan 8.150 nan 0.000 0.491 110 D N 0.100 120.503 120.400 0.005 0.000 2.347 110 D HA 0.044 4.683 4.640 -0.001 0.000 0.213 110 D C 0.211 176.530 176.300 0.031 0.000 0.985 110 D CA 0.953 54.979 54.000 0.042 0.000 0.879 110 D CB 0.088 40.923 40.800 0.059 0.000 0.919 110 D HN 0.485 nan 8.370 nan 0.000 0.526 111 K N 1.303 121.711 120.400 0.014 0.000 2.350 111 K HA 0.041 4.361 4.320 -0.001 0.000 0.279 111 K C -0.030 176.581 176.600 0.018 0.000 1.027 111 K CA -0.160 56.136 56.287 0.015 0.000 0.969 111 K CB 0.862 33.367 32.500 0.008 0.000 0.954 111 K HN -0.073 nan 8.250 nan 0.000 0.474 112 D N 4.032 124.446 120.400 0.023 0.000 2.339 112 D HA 0.052 4.691 4.640 -0.001 0.000 0.241 112 D C 0.381 176.693 176.300 0.021 0.000 1.183 112 D CA -0.026 53.989 54.000 0.025 0.000 0.859 112 D CB 0.774 41.590 40.800 0.028 0.000 1.067 112 D HN 0.412 nan 8.370 nan 0.000 0.484 113 L N 3.246 124.482 121.223 0.021 0.000 2.592 113 L HA 0.251 4.591 4.340 -0.001 0.000 0.227 113 L C 1.494 178.375 176.870 0.019 0.000 1.127 113 L CA 0.080 54.930 54.840 0.018 0.000 0.884 113 L CB -0.177 41.892 42.059 0.016 0.000 1.065 113 L HN 0.663 nan 8.230 nan 0.000 0.457 114 G N 0.110 108.925 108.800 0.025 0.000 2.443 114 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.209 114 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.209 114 G C 0.136 175.058 174.900 0.037 0.000 1.176 114 G CA -0.114 45.002 45.100 0.026 0.000 1.074 114 G HN -0.077 nan 8.290 nan 0.000 0.577 115 L N 0.413 121.656 121.223 0.034 0.000 2.051 115 L HA -0.010 4.330 4.340 -0.001 0.000 0.214 115 L C 2.725 179.644 176.870 0.081 0.000 1.076 115 L CA 3.187 58.056 54.840 0.050 0.000 0.758 115 L CB -0.644 41.434 42.059 0.032 0.000 0.890 115 L HN 0.822 nan 8.230 nan 0.000 0.433 116 I N -0.222 120.387 120.570 0.065 0.000 2.335 116 I HA -0.308 3.862 4.170 -0.001 0.000 0.251 116 I C 2.041 178.249 176.117 0.152 0.000 1.129 116 I CA 1.404 62.764 61.300 0.101 0.000 1.402 116 I CB -0.583 37.445 38.000 0.047 0.000 1.069 116 I HN 0.380 nan 8.210 nan 0.000 0.424 117 N N 1.119 119.878 118.700 0.099 0.000 2.094 117 N HA -0.202 4.538 4.740 -0.001 0.000 0.191 117 N C 1.579 177.149 175.510 0.099 0.000 1.023 117 N CA 1.609 54.709 53.050 0.084 0.000 0.857 117 N CB -0.420 38.100 38.487 0.055 0.000 1.013 117 N HN 0.465 nan 8.380 nan 0.000 0.426 118 N N -0.244 118.526 118.700 0.116 0.000 2.104 118 N HA -0.207 4.533 4.740 -0.001 0.000 0.190 118 N C 1.567 177.176 175.510 0.165 0.000 1.024 118 N CA 0.785 53.900 53.050 0.108 0.000 0.853 118 N CB -0.493 38.065 38.487 0.119 0.000 1.008 118 N HN 0.491 nan 8.380 nan 0.000 0.424 119 W N 1.359 122.699 121.300 0.067 0.000 2.338 119 W HA -0.118 4.542 4.660 -0.000 0.000 0.304 119 W C 1.069 177.671 176.519 0.139 0.000 1.212 119 W CA 0.643 58.064 57.345 0.126 0.000 1.264 119 W CB -0.008 29.495 29.460 0.073 0.000 1.142 119 W HN 0.017 nan 8.180 nan 0.000 0.512 120 L N 0.607 121.946 121.223 0.193 0.000 2.492 120 L HA -0.030 4.309 4.340 -0.001 0.000 0.223 120 L C 2.336 179.194 176.870 -0.020 0.000 1.132 120 L CA 0.898 55.780 54.840 0.069 0.000 0.850 120 L CB -1.361 40.751 42.059 0.089 0.000 0.966 120 L HN -0.034 nan 8.230 nan 0.000 0.454 121 L N -1.192 120.003 121.223 -0.046 0.000 2.127 121 L HA -0.258 4.082 4.340 -0.001 0.000 0.211 121 L C 2.575 179.345 176.870 -0.167 0.000 1.089 121 L CA 0.932 55.712 54.840 -0.101 0.000 0.757 121 L CB -0.551 41.426 42.059 -0.135 0.000 0.899 121 L HN 0.433 nan 8.230 nan 0.000 0.434 122 H N -0.415 118.582 119.070 -0.122 0.000 2.387 122 H HA -0.125 4.431 4.556 -0.001 0.000 0.299 122 H C 2.229 177.496 175.328 -0.102 0.000 1.090 122 H CA 1.306 57.266 56.048 -0.148 0.000 1.332 122 H CB 0.202 29.787 29.762 -0.294 0.000 1.386 122 H HN 0.289 nan 8.280 nan 0.000 0.516 123 I N 0.711 121.276 120.570 -0.008 0.000 2.406 123 I HA -0.142 4.028 4.170 -0.001 0.000 0.249 123 I C 2.414 178.514 176.117 -0.028 0.000 1.122 123 I CA 0.716 62.001 61.300 -0.026 0.000 1.431 123 I CB -0.723 37.233 38.000 -0.073 0.000 1.087 123 I HN 0.129 nan 8.210 nan 0.000 0.424 124 R N 0.782 121.245 120.500 -0.062 0.000 2.096 124 R HA -0.158 4.182 4.340 -0.001 0.000 0.235 124 R C 1.824 178.111 176.300 -0.023 0.000 1.127 124 R CA 1.299 57.334 56.100 -0.108 0.000 0.968 124 R CB -0.167 30.102 30.300 -0.052 0.000 0.861 124 R HN 0.358 nan 8.270 nan 0.000 0.440 125 D N 0.710 121.161 120.400 0.086 0.000 2.123 125 D HA -0.157 4.483 4.640 -0.001 0.000 0.196 125 D C 1.858 178.260 176.300 0.169 0.000 0.992 125 D CA 1.163 55.260 54.000 0.162 0.000 0.833 125 D CB -0.132 40.732 40.800 0.107 0.000 0.954 125 D HN 0.235 nan 8.370 nan 0.000 0.455 126 I N -0.463 120.198 120.570 0.152 0.000 2.252 126 I HA -0.221 3.949 4.170 -0.001 0.000 0.245 126 I C 2.287 178.582 176.117 0.296 0.000 1.102 126 I CA 0.602 62.039 61.300 0.229 0.000 1.385 126 I CB -0.094 38.017 38.000 0.185 0.000 1.064 126 I HN 0.091 nan 8.210 nan 0.000 0.414 127 W N 1.444 122.704 121.300 -0.067 0.000 2.355 127 W HA -0.226 4.434 4.660 -0.000 0.000 0.309 127 W C 2.109 178.576 176.519 -0.086 0.000 1.206 127 W CA 1.479 58.729 57.345 -0.158 0.000 1.284 127 W CB -0.489 28.722 29.460 -0.414 0.000 1.145 127 W HN 0.035 nan 8.180 nan 0.000 0.502 128 F N 0.602 120.635 119.950 0.138 0.000 2.456 128 F HA 0.001 4.527 4.527 -0.001 0.000 0.298 128 F C 2.328 178.106 175.800 -0.037 0.000 1.104 128 F CA 1.457 59.434 58.000 -0.038 0.000 1.435 128 F CB -1.298 37.714 39.000 0.020 0.000 1.078 128 F HN -0.106 nan 8.300 nan 0.000 0.546 129 K N -0.190 120.301 120.400 0.151 0.000 2.057 129 K HA -0.148 4.171 4.320 -0.001 0.000 0.207 129 K C 1.028 177.507 176.600 -0.202 0.000 1.049 129 K CA 1.491 57.763 56.287 -0.026 0.000 0.931 129 K CB -0.193 32.282 32.500 -0.040 0.000 0.714 129 K HN 0.287 nan 8.250 nan 0.000 0.440 130 H N -0.953 118.143 119.070 0.044 0.000 2.524 130 H HA 0.130 4.685 4.556 -0.001 0.000 0.299 130 H C 1.324 176.625 175.328 -0.045 0.000 1.074 130 H CA 0.295 56.352 56.048 0.015 0.000 1.115 130 H CB 0.830 30.605 29.762 0.023 0.000 1.522 130 H HN 0.427 nan 8.280 nan 0.000 0.543 131 G N 0.260 109.058 108.800 -0.003 0.000 2.442 131 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.219 131 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.219 131 G C 1.493 176.366 174.900 -0.045 0.000 1.141 131 G CA 0.527 45.559 45.100 -0.114 0.000 0.763 131 G HN 0.491 nan 8.290 nan 0.000 0.554 132 H N 0.203 119.238 119.070 -0.058 0.000 2.321 132 H HA 0.014 4.570 4.556 -0.001 0.000 0.300 132 H C 2.477 177.790 175.328 -0.026 0.000 1.087 132 H CA 1.393 57.416 56.048 -0.042 0.000 1.319 132 H CB -0.089 29.653 29.762 -0.033 0.000 1.379 132 H HN 0.313 nan 8.280 nan 0.000 0.501 133 L N 0.611 121.826 121.223 -0.013 0.000 1.989 133 L HA -0.198 4.141 4.340 -0.001 0.000 0.211 133 L C 2.541 179.366 176.870 -0.076 0.000 1.071 133 L CA 1.235 56.044 54.840 -0.051 0.000 0.749 133 L CB -0.374 41.722 42.059 0.063 0.000 0.890 133 L HN 0.271 nan 8.230 nan 0.000 0.431 134 L N -0.246 120.949 121.223 -0.047 0.000 2.083 134 L HA -0.144 4.195 4.340 -0.001 0.000 0.209 134 L C 2.590 179.417 176.870 -0.072 0.000 1.083 134 L CA 1.253 56.066 54.840 -0.046 0.000 0.752 134 L CB -1.041 40.968 42.059 -0.085 0.000 0.899 134 L HN 0.415 nan 8.230 nan 0.000 0.433 135 G N -0.491 108.236 108.800 -0.122 0.000 2.471 135 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.219 135 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.219 135 G C 1.623 176.458 174.900 -0.108 0.000 1.125 135 G CA 0.272 45.308 45.100 -0.107 0.000 0.775 135 G HN 0.270 nan 8.290 nan 0.000 0.548 136 K N -1.073 119.232 120.400 -0.157 0.000 2.486 136 K HA 0.191 4.511 4.320 -0.001 0.000 0.194 136 K C 0.126 176.681 176.600 -0.075 0.000 1.033 136 K CA -0.268 55.933 56.287 -0.143 0.000 1.004 136 K CB 0.039 32.416 32.500 -0.205 0.000 0.798 136 K HN 0.159 nan 8.250 nan 0.000 0.495 137 L N -0.076 121.118 121.223 -0.050 0.000 2.360 137 L HA 0.218 4.557 4.340 -0.001 0.000 0.271 137 L C 0.027 176.896 176.870 -0.002 0.000 1.057 137 L CA -0.095 54.734 54.840 -0.019 0.000 0.803 137 L CB 1.600 43.658 42.059 -0.002 0.000 1.207 137 L HN -0.169 nan 8.230 nan 0.000 0.445 138 S N 3.357 119.059 115.700 0.003 0.000 2.560 138 S HA 0.144 4.613 4.470 -0.001 0.000 0.284 138 S C -1.635 172.981 174.600 0.027 0.000 1.327 138 S CA -0.699 57.508 58.200 0.011 0.000 1.055 138 S CB 0.609 63.814 63.200 0.008 0.000 0.868 138 S HN 0.531 nan 8.310 nan 0.000 0.506 139 P HA -0.145 nan 4.420 nan 0.000 0.215 139 P C 1.290 178.618 177.300 0.046 0.000 1.153 139 P CA 1.051 64.181 63.100 0.050 0.000 0.853 139 P CB -0.046 31.679 31.700 0.042 0.000 0.788 140 E N -0.196 120.022 120.200 0.029 0.000 2.478 140 E HA -0.141 4.209 4.350 -0.001 0.000 0.198 140 E C 0.977 177.596 176.600 0.031 0.000 1.046 140 E CA 1.023 57.436 56.400 0.023 0.000 0.870 140 E CB -0.458 29.250 29.700 0.013 0.000 0.818 140 E HN 0.181 nan 8.360 nan 0.000 0.527 141 K N 0.678 121.098 120.400 0.034 0.000 2.353 141 K HA 0.212 4.531 4.320 -0.001 0.000 0.195 141 K C 1.879 178.507 176.600 0.046 0.000 1.031 141 K CA -0.042 56.264 56.287 0.032 0.000 1.079 141 K CB 0.320 32.833 32.500 0.021 0.000 0.857 141 K HN 0.099 nan 8.250 nan 0.000 0.535 142 R N 0.743 121.287 120.500 0.073 0.000 2.073 142 R HA 0.034 4.374 4.340 -0.001 0.000 0.229 142 R C 2.248 178.613 176.300 0.109 0.000 1.120 142 R CA 1.251 57.421 56.100 0.116 0.000 0.967 142 R CB -0.270 30.146 30.300 0.193 0.000 0.862 142 R HN 0.113 nan 8.270 nan 0.000 0.436 143 A N 1.441 124.312 122.820 0.086 0.000 1.883 143 A HA -0.222 4.098 4.320 -0.001 0.000 0.217 143 A C 1.513 179.093 177.584 -0.006 0.000 1.186 143 A CA 1.965 54.032 52.037 0.051 0.000 0.624 143 A CB -0.504 18.592 19.000 0.161 0.000 0.822 143 A HN 0.168 nan 8.150 nan 0.000 0.444 144 D N -1.123 119.282 120.400 0.007 0.000 2.123 144 D HA -0.166 4.474 4.640 -0.001 0.000 0.196 144 D C 1.824 178.109 176.300 -0.025 0.000 0.992 144 D CA 1.797 55.783 54.000 -0.023 0.000 0.833 144 D CB -0.317 40.481 40.800 -0.003 0.000 0.954 144 D HN 0.403 nan 8.370 nan 0.000 0.455 145 M N 0.032 119.633 119.600 0.000 0.000 2.132 145 M HA -0.030 4.449 4.480 -0.001 0.000 0.263 145 M C 1.733 178.026 176.300 -0.012 0.000 1.065 145 M CA 0.975 56.273 55.300 -0.004 0.000 1.122 145 M CB -0.475 32.133 32.600 0.014 0.000 1.365 145 M HN 0.052 nan 8.290 nan 0.000 0.411 146 L N -0.245 120.991 121.223 0.021 0.000 2.083 146 L HA -0.138 4.202 4.340 -0.001 0.000 0.209 146 L C 1.990 178.831 176.870 -0.048 0.000 1.083 146 L CA 2.131 56.983 54.840 0.021 0.000 0.752 146 L CB -1.290 40.795 42.059 0.043 0.000 0.899 146 L HN 0.392 nan 8.230 nan 0.000 0.433 147 T N -0.519 113.986 114.554 -0.082 0.000 2.720 147 T HA -0.205 4.145 4.350 -0.001 0.000 0.268 147 T C 1.887 176.540 174.700 -0.077 0.000 1.037 147 T CA 1.823 63.852 62.100 -0.118 0.000 1.144 147 T CB -0.114 68.652 68.868 -0.170 0.000 0.864 147 T HN 0.370 nan 8.240 nan 0.000 0.444 148 K N 0.481 120.847 120.400 -0.057 0.000 2.031 148 K HA 0.117 4.437 4.320 -0.001 0.000 0.205 148 K C 2.270 178.844 176.600 -0.044 0.000 1.049 148 K CA 0.987 57.254 56.287 -0.034 0.000 0.939 148 K CB -0.268 32.216 32.500 -0.028 0.000 0.717 148 K HN 0.280 nan 8.250 nan 0.000 0.438 149 I N 1.672 122.191 120.570 -0.085 0.000 2.226 149 I HA -0.309 3.860 4.170 -0.001 0.000 0.245 149 I C 2.261 178.340 176.117 -0.063 0.000 1.100 149 I CA 1.061 62.272 61.300 -0.150 0.000 1.374 149 I CB -0.376 37.442 38.000 -0.303 0.000 1.057 149 I HN 0.226 nan 8.210 nan 0.000 0.413 150 N N 0.881 119.559 118.700 -0.038 0.000 2.061 150 N HA -0.179 4.561 4.740 -0.001 0.000 0.193 150 N C 1.745 177.261 175.510 0.010 0.000 1.030 150 N CA 1.635 54.680 53.050 -0.008 0.000 0.856 150 N CB -0.258 38.208 38.487 -0.034 0.000 1.023 150 N HN 0.096 nan 8.380 nan 0.000 0.424 151 V N 0.661 120.577 119.914 0.003 0.000 2.295 151 V HA -0.213 3.906 4.120 -0.001 0.000 0.246 151 V C 2.408 178.539 176.094 0.062 0.000 1.049 151 V CA 1.893 64.204 62.300 0.018 0.000 1.024 151 V CB -1.243 30.591 31.823 0.019 0.000 0.648 151 V HN 0.507 nan 8.190 nan 0.000 0.447 152 A N -0.339 122.529 122.820 0.081 0.000 1.892 152 A HA -0.248 4.072 4.320 -0.001 0.000 0.218 152 A C 2.182 179.927 177.584 0.269 0.000 1.188 152 A CA 1.925 54.057 52.037 0.159 0.000 0.631 152 A CB -0.474 18.581 19.000 0.092 0.000 0.822 152 A HN 0.554 nan 8.150 nan 0.000 0.447 153 E N -0.283 120.054 120.200 0.228 0.000 2.106 153 E HA -0.166 4.184 4.350 -0.001 0.000 0.192 153 E C 2.174 178.865 176.600 0.152 0.000 0.984 153 E CA 1.081 57.630 56.400 0.249 0.000 0.806 153 E CB -0.310 29.512 29.700 0.204 0.000 0.750 153 E HN 0.642 nan 8.360 nan 0.000 0.458 154 Q N 0.277 120.126 119.800 0.081 0.000 2.123 154 Q HA -0.032 4.308 4.340 -0.001 0.000 0.199 154 Q C 2.490 178.511 176.000 0.034 0.000 0.966 154 Q CA 0.572 56.386 55.803 0.018 0.000 0.845 154 Q CB -0.512 28.216 28.738 -0.016 0.000 0.907 154 Q HN 0.172 nan 8.270 nan 0.000 0.439 155 V N 0.526 120.486 119.914 0.077 0.000 2.343 155 V HA -0.257 3.862 4.120 -0.001 0.000 0.247 155 V C 2.082 178.257 176.094 0.135 0.000 1.051 155 V CA 1.657 64.010 62.300 0.089 0.000 1.036 155 V CB -0.786 31.106 31.823 0.115 0.000 0.654 155 V HN 0.221 nan 8.190 nan 0.000 0.451 156 Y N 1.996 122.298 120.300 0.003 0.000 2.145 156 Y HA -0.219 4.331 4.550 -0.001 0.000 0.286 156 Y C 2.532 178.394 175.900 -0.064 0.000 1.145 156 Y CA 1.764 59.799 58.100 -0.108 0.000 1.148 156 Y CB -0.461 37.742 38.460 -0.427 0.000 0.981 156 Y HN 0.311 nan 8.280 nan 0.000 0.507 157 N N 0.171 118.861 118.700 -0.016 0.000 2.069 157 N HA -0.188 4.552 4.740 -0.001 0.000 0.191 157 N C 1.914 177.386 175.510 -0.064 0.000 1.031 157 N CA 1.446 54.478 53.050 -0.030 0.000 0.852 157 N CB -0.939 37.509 38.487 -0.065 0.000 1.018 157 N HN 0.386 nan 8.380 nan 0.000 0.423 158 L N 1.020 122.207 121.223 -0.059 0.000 2.012 158 L HA -0.026 4.314 4.340 -0.001 0.000 0.210 158 L C 1.971 178.763 176.870 -0.129 0.000 1.073 158 L CA 1.935 56.725 54.840 -0.084 0.000 0.748 158 L CB -1.195 40.829 42.059 -0.059 0.000 0.891 158 L HN 0.197 nan 8.230 nan 0.000 0.431 159 G N -1.373 107.384 108.800 -0.073 0.000 2.559 159 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.216 159 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.216 159 G C 1.559 176.416 174.900 -0.072 0.000 1.126 159 G CA 0.441 45.529 45.100 -0.020 0.000 0.778 159 G HN 0.443 nan 8.290 nan 0.000 0.543 160 R N 0.274 120.667 120.500 -0.177 0.000 2.362 160 R HA 0.134 4.473 4.340 -0.001 0.000 0.227 160 R C 0.957 177.153 176.300 -0.174 0.000 0.905 160 R CA 0.313 56.291 56.100 -0.203 0.000 1.067 160 R CB 0.211 30.308 30.300 -0.338 0.000 1.078 160 R HN 0.325 nan 8.270 nan 0.000 0.516 161 T N -1.119 113.335 114.554 -0.167 0.000 2.932 161 T HA -0.031 4.318 4.350 -0.001 0.000 0.312 161 T C 1.535 176.133 174.700 -0.170 0.000 1.071 161 T CA -0.006 61.998 62.100 -0.159 0.000 1.128 161 T CB 1.538 70.309 68.868 -0.163 0.000 0.984 161 T HN 0.165 nan 8.240 nan 0.000 0.549 162 S N 2.489 118.102 115.700 -0.145 0.000 2.399 162 S HA -0.134 4.335 4.470 -0.001 0.000 0.231 162 S C 1.882 176.391 174.600 -0.151 0.000 1.022 162 S CA 0.936 59.059 58.200 -0.128 0.000 0.983 162 S CB -0.890 62.246 63.200 -0.107 0.000 0.803 162 S HN 0.722 nan 8.310 nan 0.000 0.480 163 I N 1.388 121.854 120.570 -0.173 0.000 2.113 163 I HA -0.143 4.027 4.170 -0.001 0.000 0.238 163 I C 2.540 178.496 176.117 -0.268 0.000 1.070 163 I CA 1.193 62.381 61.300 -0.188 0.000 1.332 163 I CB -0.545 37.350 38.000 -0.175 0.000 1.044 163 I HN 0.184 nan 8.210 nan 0.000 0.402 164 V N 0.701 120.394 119.914 -0.367 0.000 2.358 164 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 164 V C 2.438 178.098 176.094 -0.722 0.000 1.047 164 V CA 1.716 63.620 62.300 -0.661 0.000 1.035 164 V CB -0.703 30.638 31.823 -0.805 0.000 0.658 164 V HN 0.362 nan 8.190 nan 0.000 0.452 165 K N 0.101 120.268 120.400 -0.389 0.000 2.063 165 K HA -0.155 4.164 4.320 -0.001 0.000 0.208 165 K C 2.394 178.970 176.600 -0.040 0.000 1.048 165 K CA 1.810 58.040 56.287 -0.095 0.000 0.928 165 K CB -0.367 32.125 32.500 -0.012 0.000 0.713 165 K HN 0.389 nan 8.250 nan 0.000 0.442 166 S N 0.928 116.569 115.700 -0.098 0.000 2.383 166 S HA -0.118 4.351 4.470 -0.001 0.000 0.227 166 S C 2.104 176.671 174.600 -0.055 0.000 1.026 166 S CA 1.099 59.265 58.200 -0.057 0.000 0.981 166 S CB -0.174 62.982 63.200 -0.073 0.000 0.818 166 S HN 0.423 nan 8.310 nan 0.000 0.472 167 A N 1.610 124.348 122.820 -0.137 0.000 1.845 167 A HA -0.133 4.187 4.320 -0.001 0.000 0.215 167 A C 1.882 179.472 177.584 0.010 0.000 1.195 167 A CA 1.382 53.344 52.037 -0.125 0.000 0.616 167 A CB -1.004 17.844 19.000 -0.254 0.000 0.832 167 A HN 0.613 nan 8.150 nan 0.000 0.443 168 W N -0.078 121.199 121.300 -0.039 0.000 2.335 168 W HA -0.138 4.521 4.660 -0.001 0.000 0.311 168 W C 2.244 178.746 176.519 -0.028 0.000 1.213 168 W CA 1.591 58.917 57.345 -0.032 0.000 1.274 168 W CB -1.122 28.320 29.460 -0.030 0.000 1.148 168 W HN 0.592 nan 8.180 nan 0.000 0.498 169 E N 1.057 121.383 120.200 0.210 0.000 2.153 169 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 169 E C 2.065 178.706 176.600 0.068 0.000 0.988 169 E CA 1.691 58.159 56.400 0.113 0.000 0.811 169 E CB -0.307 29.437 29.700 0.073 0.000 0.746 169 E HN 0.350 nan 8.360 nan 0.000 0.466 170 R N -1.061 119.472 120.500 0.054 0.000 2.334 170 R HA 0.217 4.556 4.340 -0.001 0.000 0.220 170 R C 0.899 177.220 176.300 0.035 0.000 0.917 170 R CA 0.683 56.800 56.100 0.029 0.000 1.073 170 R CB -0.083 30.220 30.300 0.006 0.000 1.056 170 R HN 0.145 nan 8.270 nan 0.000 0.506 171 G N 1.032 109.870 108.800 0.064 0.000 2.132 171 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.228 171 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.228 171 G C -0.287 174.649 174.900 0.060 0.000 1.000 171 G CA 0.319 45.454 45.100 0.059 0.000 0.693 171 G HN 0.569 nan 8.290 nan 0.000 0.515 172 Q N 0.195 120.038 119.800 0.071 0.000 2.288 172 Q HA 0.487 4.826 4.340 -0.001 0.000 0.254 172 Q C 0.506 176.565 176.000 0.099 0.000 0.932 172 Q CA -0.564 55.267 55.803 0.047 0.000 0.902 172 Q CB 0.488 29.227 28.738 0.001 0.000 1.203 172 Q HN 0.337 nan 8.270 nan 0.000 0.415 173 K N 4.143 124.576 120.400 0.056 0.000 2.312 173 K HA 0.317 4.636 4.320 -0.001 0.000 0.287 173 K C -1.605 175.026 176.600 0.051 0.000 1.062 173 K CA -0.382 55.946 56.287 0.068 0.000 0.934 173 K CB 0.345 32.858 32.500 0.021 0.000 1.027 173 K HN 0.484 nan 8.250 nan 0.000 0.478 174 L N 3.492 124.812 121.223 0.163 0.000 2.614 174 L HA 0.306 4.646 4.340 -0.001 0.000 0.264 174 L C -1.550 175.520 176.870 0.333 0.000 0.940 174 L CA -0.023 54.904 54.840 0.145 0.000 0.903 174 L CB 1.892 43.968 42.059 0.029 0.000 1.306 174 L HN 0.686 nan 8.230 nan 0.000 0.410 175 S N 4.992 120.824 115.700 0.220 0.000 2.503 175 S HA 0.906 5.375 4.470 -0.001 0.000 0.301 175 S C -0.760 173.898 174.600 0.098 0.000 1.087 175 S CA -0.832 57.496 58.200 0.213 0.000 1.042 175 S CB 1.592 64.954 63.200 0.270 0.000 1.043 175 S HN 0.632 nan 8.310 nan 0.000 0.489 176 L N 3.440 124.631 121.223 -0.052 0.000 2.334 176 L HA 0.656 4.995 4.340 -0.001 0.000 0.276 176 L C -0.125 176.508 176.870 -0.396 0.000 1.014 176 L CA -0.814 53.970 54.840 -0.093 0.000 0.815 176 L CB 1.328 43.428 42.059 0.068 0.000 1.268 176 L HN 0.719 nan 8.230 nan 0.000 0.428 177 H N 1.080 120.127 119.070 -0.038 0.000 2.895 177 H HA 0.592 5.147 4.556 -0.001 0.000 0.373 177 H C -0.644 174.476 175.328 -0.346 0.000 1.174 177 H CA -0.865 55.093 56.048 -0.150 0.000 1.144 177 H CB 2.684 32.246 29.762 -0.334 0.000 1.793 177 H HN 0.748 nan 8.280 nan 0.000 0.551 178 G N 1.699 110.424 108.800 -0.125 0.000 2.782 178 G HA2 0.385 4.345 3.960 -0.001 0.000 0.280 178 G HA3 0.385 4.345 3.960 -0.001 0.000 0.280 178 G C -1.629 173.366 174.900 0.158 0.000 1.526 178 G CA -0.466 44.583 45.100 -0.085 0.000 1.083 178 G HN 0.275 nan 8.290 nan 0.000 0.552 179 W N 1.373 122.682 121.300 0.014 0.000 2.902 179 W HA 0.772 5.431 4.660 -0.001 0.000 0.346 179 W C -0.684 175.858 176.519 0.039 0.000 1.139 179 W CA -1.363 56.007 57.345 0.040 0.000 1.139 179 W CB 1.965 31.458 29.460 0.055 0.000 1.439 179 W HN 0.321 nan 8.180 nan 0.000 0.558 180 V N 1.748 121.854 119.914 0.320 0.000 2.841 180 V HA 0.431 4.550 4.120 -0.001 0.000 0.310 180 V C -1.141 175.110 176.094 0.262 0.000 1.090 180 V CA -1.111 61.306 62.300 0.195 0.000 0.930 180 V CB 1.847 33.715 31.823 0.075 0.000 1.014 180 V HN 0.403 nan 8.190 nan 0.000 0.425 181 Y N 0.231 120.643 120.300 0.187 0.000 2.524 181 Y HA 0.770 5.319 4.550 -0.001 0.000 0.344 181 Y C -0.464 175.528 175.900 0.153 0.000 1.012 181 Y CA -1.313 56.890 58.100 0.172 0.000 1.068 181 Y CB 1.350 39.917 38.460 0.178 0.000 1.249 181 Y HN 0.585 nan 8.280 nan 0.000 0.468 182 D N 2.478 123.020 120.400 0.237 0.000 2.317 182 D HA 0.064 4.704 4.640 -0.001 0.000 0.252 182 D C 1.197 177.660 176.300 0.272 0.000 1.174 182 D CA -0.090 54.002 54.000 0.154 0.000 0.866 182 D CB 1.990 42.881 40.800 0.151 0.000 1.127 182 D HN 0.727 nan 8.370 nan 0.000 0.467 183 V N 2.339 122.361 119.914 0.181 0.000 3.026 183 V HA -0.129 3.991 4.120 -0.001 0.000 0.265 183 V C 1.164 177.372 176.094 0.190 0.000 1.121 183 V CA 1.049 63.505 62.300 0.260 0.000 1.142 183 V CB -0.484 31.453 31.823 0.190 0.000 0.730 183 V HN 0.382 nan 8.190 nan 0.000 0.503 184 N N 1.667 120.461 118.700 0.156 0.000 2.422 184 N HA 0.017 4.756 4.740 -0.001 0.000 0.181 184 N C 1.030 176.621 175.510 0.136 0.000 1.080 184 N CA 1.406 54.529 53.050 0.122 0.000 0.893 184 N CB 0.273 38.818 38.487 0.097 0.000 0.973 184 N HN 0.973 nan 8.380 nan 0.000 0.456 185 D N -3.103 117.409 120.400 0.186 0.000 2.401 185 D HA 0.178 4.818 4.640 -0.001 0.000 0.269 185 D C 1.091 177.450 176.300 0.098 0.000 1.117 185 D CA 0.516 54.642 54.000 0.209 0.000 0.829 185 D CB -0.151 40.872 40.800 0.371 0.000 1.350 185 D HN -0.008 nan 8.370 nan 0.000 0.529 186 G N -0.143 108.735 108.800 0.129 0.000 2.148 186 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.254 186 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.254 186 G C -0.266 174.549 174.900 -0.141 0.000 0.981 186 G CA 0.037 45.094 45.100 -0.070 0.000 0.670 186 G HN 0.303 nan 8.290 nan 0.000 0.528 187 F N 0.797 120.795 119.950 0.079 0.000 2.421 187 F HA 0.533 5.059 4.527 -0.001 0.000 0.358 187 F C 1.261 177.116 175.800 0.092 0.000 1.115 187 F CA -0.704 57.322 58.000 0.043 0.000 1.160 187 F CB 0.868 39.883 39.000 0.025 0.000 1.123 187 F HN -0.045 nan 8.300 nan 0.000 0.508 188 L N 4.809 126.140 121.223 0.180 0.000 2.410 188 L HA 0.256 4.596 4.340 -0.001 0.000 0.273 188 L C -0.406 176.495 176.870 0.051 0.000 1.144 188 L CA -0.326 54.600 54.840 0.143 0.000 0.863 188 L CB 0.415 42.464 42.059 -0.017 0.000 1.140 188 L HN 0.287 nan 8.230 nan 0.000 0.463 189 V N 2.422 122.393 119.914 0.095 0.000 2.487 189 V HA 0.180 4.300 4.120 -0.001 0.000 0.298 189 V C -0.175 175.953 176.094 0.056 0.000 1.028 189 V CA -0.805 61.516 62.300 0.035 0.000 0.860 189 V CB 1.885 33.751 31.823 0.072 0.000 0.991 189 V HN 0.618 nan 8.190 nan 0.000 0.427 190 D N 3.616 124.004 120.400 -0.020 0.000 2.390 190 D HA 0.104 4.744 4.640 -0.001 0.000 0.249 190 D C 0.807 177.207 176.300 0.167 0.000 1.144 190 D CA 0.108 54.192 54.000 0.141 0.000 0.880 190 D CB 1.461 42.310 40.800 0.082 0.000 1.182 190 D HN 0.421 nan 8.370 nan 0.000 0.451 191 Q N 2.504 122.441 119.800 0.227 0.000 2.425 191 Q HA 0.177 4.516 4.340 -0.001 0.000 0.204 191 Q C 1.367 177.432 176.000 0.108 0.000 0.933 191 Q CA 0.730 56.614 55.803 0.134 0.000 0.939 191 Q CB 0.749 29.559 28.738 0.120 0.000 1.044 191 Q HN 0.838 nan 8.270 nan 0.000 0.513 192 G N -0.173 108.715 108.800 0.147 0.000 2.195 192 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.224 192 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.224 192 G C 0.115 175.084 174.900 0.115 0.000 0.990 192 G CA 0.130 45.296 45.100 0.110 0.000 0.639 192 G HN 0.192 nan 8.290 nan 0.000 0.514 193 V N 2.407 122.405 119.914 0.140 0.000 2.432 193 V HA 0.762 4.881 4.120 -0.001 0.000 0.271 193 V C 0.402 176.582 176.094 0.143 0.000 1.046 193 V CA 0.052 62.444 62.300 0.153 0.000 0.945 193 V CB 1.516 33.462 31.823 0.204 0.000 0.992 193 V HN 0.394 nan 8.190 nan 0.000 0.471 194 M N 5.180 124.847 119.600 0.111 0.000 2.182 194 M HA 0.637 5.117 4.480 -0.001 0.000 0.266 194 M C -1.035 175.279 176.300 0.023 0.000 0.989 194 M CA -0.299 55.032 55.300 0.051 0.000 1.003 194 M CB 1.658 34.322 32.600 0.108 0.000 1.812 194 M HN 0.725 nan 8.290 nan 0.000 0.472 195 A N 2.955 125.783 122.820 0.012 0.000 2.355 195 A HA 0.804 5.123 4.320 -0.001 0.000 0.317 195 A C 0.476 178.058 177.584 -0.002 0.000 1.094 195 A CA -0.271 51.766 52.037 -0.000 0.000 0.764 195 A CB 0.816 19.893 19.000 0.128 0.000 1.230 195 A HN 0.842 nan 8.150 nan 0.000 0.448 196 T N -1.952 112.474 114.554 -0.214 0.000 3.091 196 T HA 0.487 4.836 4.350 -0.001 0.000 0.277 196 T C 0.234 174.351 174.700 -0.971 0.000 0.996 196 T CA 0.498 62.452 62.100 -0.244 0.000 0.897 196 T CB -0.799 68.004 68.868 -0.109 0.000 1.109 196 T HN 1.764 nan 8.240 nan 0.000 0.534 197 S N -0.411 114.362 115.700 -1.546 0.000 2.611 197 S HA 0.557 5.026 4.470 -0.001 0.000 0.270 197 S C 0.180 173.981 174.600 -1.332 0.000 1.131 197 S CA -0.964 56.259 58.200 -1.628 0.000 0.826 197 S CB 1.975 64.770 63.200 -0.675 0.000 1.095 197 S HN 0.028 nan 8.310 nan 0.000 0.461 198 R N 0.966 121.036 120.500 -0.715 0.000 2.120 198 R HA 0.042 4.381 4.340 -0.001 0.000 0.234 198 R C 1.739 177.958 176.300 -0.136 0.000 1.123 198 R CA 2.244 58.227 56.100 -0.196 0.000 0.975 198 R CB -0.714 29.615 30.300 0.048 0.000 0.866 198 R HN 0.823 nan 8.270 nan 0.000 0.446 199 E N -0.966 119.133 120.200 -0.167 0.000 2.072 199 E HA -0.138 4.212 4.350 -0.001 0.000 0.191 199 E C 1.682 178.237 176.600 -0.074 0.000 0.985 199 E CA 1.817 58.165 56.400 -0.087 0.000 0.801 199 E CB -0.064 29.584 29.700 -0.086 0.000 0.750 199 E HN 0.614 nan 8.360 nan 0.000 0.452 200 T N 0.041 114.507 114.554 -0.147 0.000 2.951 200 T HA -0.099 4.250 4.350 -0.001 0.000 0.268 200 T C 1.966 176.650 174.700 -0.027 0.000 1.073 200 T CA 0.451 62.495 62.100 -0.095 0.000 1.134 200 T CB -0.195 68.588 68.868 -0.142 0.000 0.884 200 T HN -0.003 nan 8.240 nan 0.000 0.479 201 L N 1.228 122.428 121.223 -0.038 0.000 1.994 201 L HA -0.011 4.328 4.340 -0.001 0.000 0.208 201 L C 2.663 179.674 176.870 0.235 0.000 1.071 201 L CA 1.875 56.794 54.840 0.131 0.000 0.745 201 L CB -0.718 41.448 42.059 0.178 0.000 0.892 201 L HN 0.046 nan 8.230 nan 0.000 0.431 202 E N -0.010 120.305 120.200 0.193 0.000 2.058 202 E HA -0.212 4.137 4.350 -0.001 0.000 0.194 202 E C 2.276 178.979 176.600 0.173 0.000 0.997 202 E CA 1.910 58.452 56.400 0.237 0.000 0.801 202 E CB -0.375 29.419 29.700 0.156 0.000 0.746 202 E HN 0.602 nan 8.360 nan 0.000 0.450 203 I N 0.885 121.514 120.570 0.097 0.000 2.142 203 I HA -0.303 3.867 4.170 -0.001 0.000 0.240 203 I C 2.515 178.668 176.117 0.059 0.000 1.078 203 I CA 1.610 62.944 61.300 0.058 0.000 1.343 203 I CB -0.442 37.575 38.000 0.027 0.000 1.046 203 I HN 0.093 nan 8.210 nan 0.000 0.405 204 S N 0.122 115.869 115.700 0.079 0.000 2.402 204 S HA -0.255 4.214 4.470 -0.001 0.000 0.229 204 S C 2.109 176.757 174.600 0.079 0.000 1.021 204 S CA 0.877 59.121 58.200 0.074 0.000 0.974 204 S CB -0.915 62.337 63.200 0.087 0.000 0.800 204 S HN 0.538 nan 8.310 nan 0.000 0.484 205 Y N 2.680 122.985 120.300 0.007 0.000 2.145 205 Y HA 0.012 4.561 4.550 -0.001 0.000 0.286 205 Y C 2.536 178.374 175.900 -0.102 0.000 1.145 205 Y CA 1.567 59.624 58.100 -0.071 0.000 1.148 205 Y CB -0.408 37.925 38.460 -0.213 0.000 0.981 205 Y HN 0.110 nan 8.280 nan 0.000 0.507 206 R N 0.043 120.436 120.500 -0.178 0.000 2.083 206 R HA -0.181 4.158 4.340 -0.001 0.000 0.237 206 R C 1.899 178.085 176.300 -0.188 0.000 1.137 206 R CA 1.561 57.528 56.100 -0.222 0.000 0.951 206 R CB -0.417 29.855 30.300 -0.046 0.000 0.851 206 R HN 0.383 nan 8.270 nan 0.000 0.434 207 N N 0.436 119.075 118.700 -0.102 0.000 2.244 207 N HA -0.109 4.630 4.740 -0.001 0.000 0.183 207 N C 1.505 176.963 175.510 -0.087 0.000 1.016 207 N CA 1.385 54.394 53.050 -0.068 0.000 0.866 207 N CB -0.224 38.248 38.487 -0.024 0.000 0.980 207 N HN 0.235 nan 8.380 nan 0.000 0.430 208 A N 1.102 123.850 122.820 -0.121 0.000 1.872 208 A HA -0.020 4.299 4.320 -0.001 0.000 0.214 208 A C 2.033 179.525 177.584 -0.153 0.000 1.187 208 A CA 0.723 52.697 52.037 -0.106 0.000 0.614 208 A CB -0.368 18.588 19.000 -0.075 0.000 0.826 208 A HN 0.075 nan 8.150 nan 0.000 0.442 209 I N 0.380 120.784 120.570 -0.277 0.000 2.208 209 I HA -0.257 3.913 4.170 -0.001 0.000 0.245 209 I C 2.897 178.944 176.117 -0.117 0.000 1.097 209 I CA 1.489 62.653 61.300 -0.226 0.000 1.363 209 I CB -1.650 36.158 38.000 -0.321 0.000 1.051 209 I HN 0.364 nan 8.210 nan 0.000 0.413 210 A N 0.606 123.357 122.820 -0.115 0.000 1.902 210 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 210 A C 2.520 180.078 177.584 -0.043 0.000 1.181 210 A CA 1.338 53.337 52.037 -0.062 0.000 0.623 210 A CB -0.566 18.400 19.000 -0.057 0.000 0.818 210 A HN 0.296 nan 8.150 nan 0.000 0.443 211 R N -0.775 119.696 120.500 -0.048 0.000 2.073 211 R HA -0.052 4.287 4.340 -0.001 0.000 0.234 211 R C 1.861 178.142 176.300 -0.031 0.000 1.134 211 R CA 1.259 57.340 56.100 -0.032 0.000 0.952 211 R CB -0.346 29.938 30.300 -0.027 0.000 0.850 211 R HN 0.372 nan 8.270 nan 0.000 0.433 212 L N 0.434 121.631 121.223 -0.044 0.000 2.275 212 L HA -0.081 4.259 4.340 -0.001 0.000 0.215 212 L C 1.788 178.641 176.870 -0.029 0.000 1.119 212 L CA 1.554 56.368 54.840 -0.042 0.000 0.790 212 L CB -0.732 41.285 42.059 -0.069 0.000 0.919 212 L HN 0.141 nan 8.230 nan 0.000 0.443 213 S N -0.698 114.990 115.700 -0.020 0.000 2.562 213 S HA 0.168 4.637 4.470 -0.001 0.000 0.221 213 S C 1.002 175.600 174.600 -0.003 0.000 0.975 213 S CA -0.075 58.125 58.200 -0.000 0.000 0.918 213 S CB 0.075 63.286 63.200 0.019 0.000 0.772 213 S HN 0.225 nan 8.310 nan 0.000 0.531 214 I N 2.879 123.443 120.570 -0.010 0.000 2.308 214 I HA 0.180 4.350 4.170 -0.001 0.000 0.293 214 I C -0.599 175.510 176.117 -0.012 0.000 1.078 214 I CA -0.097 61.197 61.300 -0.009 0.000 1.292 214 I CB 0.447 38.442 38.000 -0.010 0.000 1.423 214 I HN 0.004 nan 8.210 nan 0.000 0.493 215 L N 6.282 127.497 121.223 -0.013 0.000 2.265 215 L HA 0.286 4.626 4.340 -0.001 0.000 0.288 215 L C -0.134 176.728 176.870 -0.013 0.000 1.058 215 L CA -0.655 54.175 54.840 -0.015 0.000 0.809 215 L CB 0.607 42.653 42.059 -0.021 0.000 1.179 215 L HN 0.477 nan 8.230 nan 0.000 0.429 216 D N 2.055 122.448 120.400 -0.012 0.000 2.455 216 D HA -0.039 4.601 4.640 -0.001 0.000 0.241 216 D C 1.090 177.384 176.300 -0.011 0.000 1.138 216 D CA 0.216 54.210 54.000 -0.011 0.000 0.877 216 D CB 0.995 41.789 40.800 -0.011 0.000 1.187 216 D HN 0.501 nan 8.370 nan 0.000 0.451 217 E N 1.309 121.504 120.200 -0.010 0.000 2.233 217 E HA -0.293 4.056 4.350 -0.001 0.000 0.199 217 E C 1.038 177.633 176.600 -0.009 0.000 1.004 217 E CA 1.166 57.560 56.400 -0.009 0.000 0.819 217 E CB 0.169 29.865 29.700 -0.008 0.000 0.738 217 E HN 0.513 nan 8.360 nan 0.000 0.478 218 E N 0.890 121.085 120.200 -0.008 0.000 2.233 218 E HA -0.243 4.106 4.350 -0.001 0.000 0.199 218 E C 0.800 177.396 176.600 -0.005 0.000 1.004 218 E CA 1.008 57.404 56.400 -0.006 0.000 0.819 218 E CB -0.567 29.130 29.700 -0.005 0.000 0.738 218 E HN 0.457 nan 8.360 nan 0.000 0.478 219 N N 0.000 118.695 118.700 -0.007 0.000 1.763 219 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 219 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 219 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 219 N HN 0.000 nan 8.380 nan 0.000 0.667