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 2z4m_1_C DATA FIRST_RESID 1 DATA SEQUENCE GQKVHPNGIR LGIVKPWNST WFANTKEFAD NLDSDFKVRQ YLTKELAKAS DATA SEQUENCE VSRIVIERPA KSIRVTIHTA RPGIVIGKKG EDVEKLRKVV ADIAGVPAQI DATA SEQUENCE NIAEVRKPEL DAKLVADSIT SQLERRVMFR RAMKRAVQNA MRLGAKGIKV DATA SEQUENCE EVSGRLGGAE IARTEWYREG RVPLHTLRAD IDYNTSEAHT TYGVIGVKVW DATA SEQUENCE IFKGEI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.922 174.900 0.036 0.000 0.946 1 G CA 0.000 45.124 45.100 0.039 0.000 0.502 2 Q N 1.154 120.976 119.800 0.037 0.000 3.317 2 Q HA 0.809 5.149 4.340 0.000 0.000 0.322 2 Q C -0.440 175.576 176.000 0.027 0.000 0.945 2 Q CA -0.997 54.822 55.803 0.027 0.000 0.793 2 Q CB 0.407 29.155 28.738 0.016 0.000 2.225 2 Q HN 0.577 nan 8.270 nan 0.000 0.392 3 K N -0.485 119.916 120.400 0.002 0.000 7.036 3 K HA -0.080 4.240 4.320 0.000 0.000 0.759 3 K C -1.037 175.553 176.600 -0.016 0.000 2.417 3 K CA 0.119 56.389 56.287 -0.028 0.000 1.750 3 K CB -1.090 31.397 32.500 -0.022 0.000 1.984 3 K HN 0.365 nan 8.250 nan 0.000 0.300 4 V N 3.410 123.299 119.914 -0.042 0.000 2.732 4 V HA 0.094 4.214 4.120 0.000 0.000 0.297 4 V C 0.351 176.447 176.094 0.004 0.000 1.060 4 V CA -0.204 62.095 62.300 -0.002 0.000 1.038 4 V CB 1.042 32.856 31.823 -0.016 0.000 1.003 4 V HN 0.646 nan 8.190 nan 0.000 0.481 5 H N 8.415 127.469 119.070 -0.028 0.000 3.046 5 H HA 0.159 4.715 4.556 0.000 0.000 0.303 5 H C -1.432 173.865 175.328 -0.052 0.000 1.002 5 H CA -0.576 55.452 56.048 -0.034 0.000 1.460 5 H CB 1.206 30.999 29.762 0.051 0.000 1.493 5 H HN 0.539 nan 8.280 nan 0.000 0.559 6 P HA -0.200 nan 4.420 nan 0.000 0.215 6 P C 1.028 178.420 177.300 0.154 0.000 1.157 6 P CA 1.430 64.543 63.100 0.022 0.000 0.868 6 P CB 0.396 32.079 31.700 -0.028 0.000 0.788 7 N N -0.122 118.799 118.700 0.368 0.000 2.223 7 N HA -0.090 4.650 4.740 0.000 0.000 0.185 7 N C 2.033 177.581 175.510 0.064 0.000 1.016 7 N CA 1.660 54.854 53.050 0.239 0.000 0.863 7 N CB -0.863 37.827 38.487 0.338 0.000 0.983 7 N HN 0.118 nan 8.380 nan 0.000 0.429 8 G N -0.216 108.654 108.800 0.117 0.000 2.396 8 G HA2 -0.138 3.823 3.960 0.000 0.000 0.214 8 G HA3 -0.138 3.823 3.960 0.000 0.000 0.214 8 G C 1.284 176.162 174.900 -0.037 0.000 1.166 8 G CA 0.230 45.301 45.100 -0.047 0.000 0.793 8 G HN 0.333 nan 8.290 nan 0.000 0.533 9 I N 0.177 120.753 120.570 0.010 0.000 3.334 9 I HA 0.171 4.341 4.170 0.000 0.000 0.282 9 I C 1.885 177.977 176.117 -0.042 0.000 1.313 9 I CA 0.197 61.487 61.300 -0.016 0.000 1.396 9 I CB -0.022 37.967 38.000 -0.017 0.000 1.054 9 I HN 0.013 nan 8.210 nan 0.000 0.495 10 R N -1.081 119.380 120.500 -0.066 0.000 2.565 10 R HA 0.295 4.636 4.340 0.000 0.000 0.347 10 R C 1.547 177.716 176.300 -0.218 0.000 1.010 10 R CA -0.111 55.931 56.100 -0.095 0.000 1.126 10 R CB 0.160 30.432 30.300 -0.047 0.000 1.331 10 R HN 0.281 nan 8.270 nan 0.000 0.552 11 L N -0.189 120.833 121.223 -0.336 0.000 2.353 11 L HA -0.076 4.264 4.340 0.000 0.000 0.220 11 L C 2.000 178.377 176.870 -0.822 0.000 1.133 11 L CA 1.480 55.858 54.840 -0.770 0.000 0.798 11 L CB -0.180 41.357 42.059 -0.871 0.000 0.922 11 L HN 0.368 nan 8.230 nan 0.000 0.445 12 G N -0.174 108.425 108.800 -0.335 0.000 2.545 12 G HA2 0.116 4.076 3.960 0.000 0.000 0.212 12 G HA3 0.116 4.076 3.960 0.000 0.000 0.212 12 G C 0.751 175.610 174.900 -0.068 0.000 1.144 12 G CA 0.206 45.233 45.100 -0.122 0.000 0.813 12 G HN 0.199 nan 8.290 nan 0.000 0.531 13 I N -2.363 118.154 120.570 -0.087 0.000 3.095 13 I HA 0.472 4.642 4.170 0.000 0.000 0.310 13 I C 1.290 177.377 176.117 -0.051 0.000 1.196 13 I CA -0.572 60.703 61.300 -0.042 0.000 0.985 13 I CB 1.261 39.254 38.000 -0.013 0.000 1.250 13 I HN 0.730 nan 8.210 nan 0.000 0.446 14 V N -0.787 119.112 119.914 -0.025 0.000 1.760 14 V HA -0.294 3.826 4.120 0.000 0.000 0.061 14 V C -0.124 175.948 176.094 -0.036 0.000 0.458 14 V CA 2.387 64.675 62.300 -0.020 0.000 1.448 14 V CB -2.479 29.342 31.823 -0.004 0.000 1.714 14 V HN 1.107 nan 8.190 nan 0.000 0.815 15 K N 1.376 121.733 120.400 -0.073 0.000 2.565 15 K HA 0.706 5.026 4.320 0.000 0.000 0.249 15 K C -2.624 173.887 176.600 -0.149 0.000 0.958 15 K CA -1.278 54.948 56.287 -0.102 0.000 0.806 15 K CB 2.567 34.993 32.500 -0.124 0.000 1.194 15 K HN 0.423 nan 8.250 nan 0.000 0.434 16 P HA 0.200 nan 4.420 nan 0.000 0.281 16 P C -0.418 176.867 177.300 -0.025 0.000 1.249 16 P CA -0.577 62.516 63.100 -0.012 0.000 0.810 16 P CB 0.708 32.436 31.700 0.046 0.000 1.008 17 W N 1.759 123.070 121.300 0.018 0.000 2.184 17 W HA 0.072 4.732 4.660 0.000 0.000 0.338 17 W C 0.830 177.366 176.519 0.029 0.000 1.257 17 W CA 0.180 57.533 57.345 0.014 0.000 1.243 17 W CB 0.356 29.815 29.460 -0.002 0.000 1.122 17 W HN 0.414 nan 8.180 nan 0.000 0.585 18 N N 0.657 119.543 118.700 0.310 0.000 2.270 18 N HA -0.013 4.727 4.740 0.000 0.000 0.198 18 N C -0.552 175.107 175.510 0.247 0.000 1.117 18 N CA 0.368 53.542 53.050 0.207 0.000 0.845 18 N CB 0.371 38.943 38.487 0.142 0.000 0.980 18 N HN 0.036 nan 8.380 nan 0.000 0.486 19 S N -0.612 115.259 115.700 0.284 0.000 2.592 19 S HA 0.047 4.517 4.470 0.000 0.000 0.151 19 S C -0.690 173.965 174.600 0.091 0.000 1.280 19 S CA -0.659 57.734 58.200 0.322 0.000 1.187 19 S CB 0.452 63.907 63.200 0.426 0.000 1.471 19 S HN 0.110 nan 8.310 nan 0.000 0.409 20 T N 4.745 119.401 114.554 0.171 0.000 2.863 20 T HA 0.536 4.886 4.350 0.000 0.000 0.299 20 T C -0.620 174.169 174.700 0.149 0.000 0.973 20 T CA -0.222 61.891 62.100 0.022 0.000 0.994 20 T CB -0.271 68.663 68.868 0.110 0.000 0.961 20 T HN 0.636 nan 8.240 nan 0.000 0.552 21 W N 3.973 125.263 121.300 -0.016 0.000 3.363 21 W HA 0.511 5.171 4.660 0.000 0.000 0.306 21 W C -2.164 174.391 176.519 0.060 0.000 1.253 21 W CA -2.076 55.284 57.345 0.025 0.000 1.195 21 W CB 0.343 29.797 29.460 -0.009 0.000 1.366 21 W HN 0.411 nan 8.180 nan 0.000 0.551 22 F N 2.328 122.404 119.950 0.209 0.000 2.403 22 F HA 0.787 5.314 4.527 0.000 0.000 0.326 22 F C -0.215 175.783 175.800 0.331 0.000 1.081 22 F CA 0.153 58.234 58.000 0.135 0.000 1.041 22 F CB 1.505 40.553 39.000 0.081 0.000 1.234 22 F HN 0.687 nan 8.300 nan 0.000 0.503 23 A N 3.278 125.710 122.820 -0.648 0.000 2.569 23 A HA 0.411 4.732 4.320 0.000 0.000 0.292 23 A C -1.805 175.551 177.584 -0.379 0.000 1.032 23 A CA -1.010 50.938 52.037 -0.148 0.000 0.669 23 A CB 0.728 19.927 19.000 0.332 0.000 1.290 23 A HN 0.798 nan 8.150 nan 0.000 0.422 24 N N -0.088 118.580 118.700 -0.054 0.000 2.492 24 N HA 0.496 5.236 4.740 0.000 0.000 0.289 24 N C 1.248 176.787 175.510 0.048 0.000 1.133 24 N CA 0.145 53.176 53.050 -0.032 0.000 0.961 24 N CB 1.129 39.656 38.487 0.068 0.000 1.186 24 N HN 0.626 nan 8.380 nan 0.000 0.493 25 T N 0.782 115.317 114.554 -0.031 0.000 2.624 25 T HA -0.355 3.995 4.350 0.000 0.000 0.266 25 T C 1.632 176.375 174.700 0.071 0.000 1.050 25 T CA 2.111 64.197 62.100 -0.022 0.000 1.163 25 T CB -0.449 68.385 68.868 -0.056 0.000 0.861 25 T HN 0.664 nan 8.240 nan 0.000 0.443 26 K N 2.047 122.483 120.400 0.059 0.000 1.988 26 K HA -0.229 4.091 4.320 0.000 0.000 0.221 26 K C 1.967 178.618 176.600 0.086 0.000 1.053 26 K CA 2.124 58.449 56.287 0.063 0.000 0.959 26 K CB -0.428 32.102 32.500 0.049 0.000 0.728 26 K HN 0.450 nan 8.250 nan 0.000 0.447 27 E N -0.087 120.171 120.200 0.096 0.000 2.489 27 E HA 0.043 4.393 4.350 0.000 0.000 0.193 27 E C 1.536 178.210 176.600 0.123 0.000 1.057 27 E CA 0.021 56.471 56.400 0.083 0.000 0.866 27 E CB -0.429 29.300 29.700 0.049 0.000 0.916 27 E HN 0.386 nan 8.360 nan 0.000 0.500 28 F N 2.140 122.112 119.950 0.038 0.000 2.095 28 F HA -0.190 4.337 4.527 0.000 0.000 0.298 28 F C 2.286 178.147 175.800 0.102 0.000 1.104 28 F CA 1.723 59.773 58.000 0.083 0.000 1.232 28 F CB -0.457 38.532 39.000 -0.018 0.000 0.987 28 F HN 0.144 nan 8.300 nan 0.000 0.475 29 A N 0.418 123.403 122.820 0.276 0.000 1.859 29 A HA -0.306 4.014 4.320 0.000 0.000 0.217 29 A C 1.817 179.441 177.584 0.066 0.000 1.198 29 A CA 2.457 54.596 52.037 0.170 0.000 0.629 29 A CB -1.377 17.701 19.000 0.130 0.000 0.830 29 A HN 0.512 nan 8.150 nan 0.000 0.446 30 D N -0.491 119.935 120.400 0.043 0.000 2.178 30 D HA -0.116 4.524 4.640 0.000 0.000 0.201 30 D C 1.652 177.924 176.300 -0.046 0.000 0.980 30 D CA 1.274 55.277 54.000 0.006 0.000 0.842 30 D CB -0.382 40.419 40.800 0.001 0.000 0.948 30 D HN 0.492 nan 8.370 nan 0.000 0.472 31 N N -0.202 118.445 118.700 -0.088 0.000 2.272 31 N HA -0.069 4.671 4.740 0.000 0.000 0.185 31 N C 1.461 176.837 175.510 -0.223 0.000 1.014 31 N CA 0.523 53.428 53.050 -0.242 0.000 0.870 31 N CB -0.036 38.271 38.487 -0.300 0.000 0.975 31 N HN 0.197 nan 8.380 nan 0.000 0.433 32 L N -0.475 120.711 121.223 -0.063 0.000 2.209 32 L HA -0.070 4.270 4.340 0.000 0.000 0.207 32 L C 1.752 178.657 176.870 0.058 0.000 1.094 32 L CA 0.677 55.537 54.840 0.033 0.000 0.790 32 L CB -0.202 41.878 42.059 0.034 0.000 0.932 32 L HN 0.135 nan 8.230 nan 0.000 0.447 33 D N -0.130 120.297 120.400 0.045 0.000 2.104 33 D HA -0.188 4.452 4.640 0.000 0.000 0.194 33 D C 2.260 178.623 176.300 0.106 0.000 0.994 33 D CA 1.756 55.819 54.000 0.105 0.000 0.830 33 D CB 0.138 40.980 40.800 0.071 0.000 0.959 33 D HN 0.296 nan 8.370 nan 0.000 0.452 34 S N -0.298 115.403 115.700 0.003 0.000 2.382 34 S HA -0.164 4.306 4.470 0.000 0.000 0.228 34 S C 1.745 176.331 174.600 -0.023 0.000 1.027 34 S CA 1.271 59.448 58.200 -0.039 0.000 0.991 34 S CB -0.544 62.586 63.200 -0.117 0.000 0.823 34 S HN 0.155 nan 8.310 nan 0.000 0.469 35 D N 0.918 121.305 120.400 -0.021 0.000 2.133 35 D HA -0.075 4.565 4.640 0.000 0.000 0.195 35 D C 1.448 177.831 176.300 0.139 0.000 0.997 35 D CA 1.230 55.249 54.000 0.031 0.000 0.840 35 D CB -0.340 40.515 40.800 0.092 0.000 0.947 35 D HN 0.409 nan 8.370 nan 0.000 0.452 36 F N 1.560 121.516 119.950 0.010 0.000 2.074 36 F HA -0.046 4.481 4.527 0.000 0.000 0.293 36 F C 1.883 177.706 175.800 0.039 0.000 1.116 36 F CA 1.320 59.337 58.000 0.029 0.000 1.212 36 F CB -0.333 38.685 39.000 0.030 0.000 0.998 36 F HN -0.205 nan 8.300 nan 0.000 0.471 37 K N 0.345 120.663 120.400 -0.137 0.000 2.044 37 K HA -0.204 4.116 4.320 0.000 0.000 0.210 37 K C 2.058 178.599 176.600 -0.097 0.000 1.049 37 K CA 2.450 58.617 56.287 -0.200 0.000 0.927 37 K CB -1.001 31.467 32.500 -0.053 0.000 0.713 37 K HN 0.417 nan 8.250 nan 0.000 0.443 38 V N -0.522 119.359 119.914 -0.056 0.000 2.343 38 V HA -0.246 3.874 4.120 0.000 0.000 0.247 38 V C 2.215 178.308 176.094 -0.001 0.000 1.051 38 V CA 1.530 63.812 62.300 -0.030 0.000 1.036 38 V CB -0.690 31.106 31.823 -0.044 0.000 0.654 38 V HN 0.161 nan 8.190 nan 0.000 0.451 39 R N 1.206 121.699 120.500 -0.012 0.000 2.082 39 R HA -0.206 4.134 4.340 0.000 0.000 0.234 39 R C 2.695 178.979 176.300 -0.028 0.000 1.136 39 R CA 2.507 58.612 56.100 0.009 0.000 0.935 39 R CB -0.586 29.754 30.300 0.066 0.000 0.842 39 R HN 0.899 nan 8.270 nan 0.000 0.430 40 Q N -1.094 118.624 119.800 -0.136 0.000 2.061 40 Q HA -0.248 4.092 4.340 0.000 0.000 0.204 40 Q C 1.779 177.715 176.000 -0.106 0.000 0.984 40 Q CA 1.869 57.572 55.803 -0.167 0.000 0.846 40 Q CB -0.758 27.765 28.738 -0.359 0.000 0.902 40 Q HN 0.344 nan 8.270 nan 0.000 0.421 41 Y N 0.899 121.110 120.300 -0.148 0.000 2.097 41 Y HA -0.205 4.345 4.550 0.000 0.000 0.282 41 Y C 2.236 178.094 175.900 -0.070 0.000 1.152 41 Y CA 1.373 59.412 58.100 -0.101 0.000 1.136 41 Y CB -0.216 38.184 38.460 -0.100 0.000 0.975 41 Y HN 0.146 nan 8.280 nan 0.000 0.498 42 L N -0.599 120.700 121.223 0.126 0.000 2.079 42 L HA -0.245 4.095 4.340 0.000 0.000 0.210 42 L C 2.135 179.024 176.870 0.031 0.000 1.081 42 L CA 2.199 57.079 54.840 0.065 0.000 0.752 42 L CB -1.572 40.511 42.059 0.040 0.000 0.896 42 L HN 0.323 nan 8.230 nan 0.000 0.433 43 T N -0.886 113.673 114.554 0.009 0.000 2.701 43 T HA -0.189 4.161 4.350 0.000 0.000 0.263 43 T C 2.002 176.686 174.700 -0.026 0.000 1.040 43 T CA 1.049 63.143 62.100 -0.009 0.000 1.147 43 T CB 0.027 68.884 68.868 -0.019 0.000 0.865 43 T HN 0.190 nan 8.240 nan 0.000 0.426 44 K N 0.959 121.326 120.400 -0.055 0.000 2.026 44 K HA -0.121 4.199 4.320 0.000 0.000 0.208 44 K C 2.277 178.853 176.600 -0.041 0.000 1.048 44 K CA 1.426 57.669 56.287 -0.074 0.000 0.929 44 K CB -0.155 32.258 32.500 -0.146 0.000 0.713 44 K HN 0.437 nan 8.250 nan 0.000 0.439 45 E N -0.102 120.091 120.200 -0.011 0.000 2.267 45 E HA -0.132 4.218 4.350 0.000 0.000 0.197 45 E C 0.283 176.888 176.600 0.008 0.000 0.998 45 E CA 0.530 56.941 56.400 0.018 0.000 0.830 45 E CB 0.200 29.941 29.700 0.067 0.000 0.751 45 E HN 0.106 nan 8.360 nan 0.000 0.491 46 L N 0.015 121.239 121.223 0.003 0.000 2.999 46 L HA 0.327 4.667 4.340 0.000 0.000 0.263 46 L C 0.954 177.819 176.870 -0.008 0.000 1.320 46 L CA -0.056 54.784 54.840 0.000 0.000 0.913 46 L CB -0.293 41.770 42.059 0.007 0.000 1.296 46 L HN -0.025 nan 8.230 nan 0.000 0.546 47 A N 1.971 124.782 122.820 -0.016 0.000 1.829 47 A HA -0.167 4.153 4.320 0.000 0.000 0.216 47 A C 1.973 179.545 177.584 -0.020 0.000 1.207 47 A CA 1.606 53.629 52.037 -0.024 0.000 0.622 47 A CB -0.198 18.785 19.000 -0.030 0.000 0.846 47 A HN 0.514 nan 8.150 nan 0.000 0.447 48 K N 0.604 120.994 120.400 -0.017 0.000 2.555 48 K HA 0.239 4.559 4.320 0.000 0.000 0.193 48 K C 1.469 178.063 176.600 -0.010 0.000 1.032 48 K CA 1.110 57.388 56.287 -0.015 0.000 1.004 48 K CB -0.784 31.707 32.500 -0.014 0.000 0.804 48 K HN 0.353 nan 8.250 nan 0.000 0.496 49 A N 1.350 124.165 122.820 -0.008 0.000 2.131 49 A HA -0.075 4.246 4.320 0.000 0.000 0.220 49 A C 1.015 178.598 177.584 -0.001 0.000 1.158 49 A CA 1.126 53.161 52.037 -0.003 0.000 0.665 49 A CB -0.417 18.584 19.000 0.001 0.000 0.795 49 A HN 0.457 nan 8.150 nan 0.000 0.460 50 S N -2.636 113.062 115.700 -0.004 0.000 3.490 50 S HA -0.161 4.309 4.470 0.000 0.000 0.301 50 S C 0.303 174.906 174.600 0.005 0.000 1.233 50 S CA 0.567 58.765 58.200 -0.003 0.000 0.914 50 S CB -2.540 60.658 63.200 -0.002 0.000 1.047 50 S HN 1.466 nan 8.310 nan 0.000 0.602 51 V N 2.155 122.075 119.914 0.010 0.000 2.763 51 V HA 0.421 4.541 4.120 0.000 0.000 0.306 51 V C 1.206 177.311 176.094 0.019 0.000 1.059 51 V CA 1.410 63.725 62.300 0.026 0.000 1.138 51 V CB 1.676 33.516 31.823 0.029 0.000 0.940 51 V HN 0.712 nan 8.190 nan 0.000 0.489 52 S N 5.764 121.484 115.700 0.033 0.000 2.891 52 S HA 0.333 4.803 4.470 0.000 0.000 0.247 52 S C 0.991 175.585 174.600 -0.010 0.000 1.063 52 S CA -0.198 58.004 58.200 0.003 0.000 0.857 52 S CB 0.050 63.249 63.200 -0.002 0.000 0.800 52 S HN 0.779 nan 8.310 nan 0.000 0.540 53 R N 0.217 120.717 120.500 -0.001 0.000 2.843 53 R HA 0.771 5.111 4.340 0.000 0.000 0.232 53 R C -1.418 174.918 176.300 0.060 0.000 1.305 53 R CA -0.742 55.316 56.100 -0.069 0.000 1.096 53 R CB 1.301 31.363 30.300 -0.396 0.000 1.455 53 R HN 0.430 nan 8.270 nan 0.000 0.520 54 I N 1.853 122.464 120.570 0.068 0.000 2.673 54 I HA 0.098 4.268 4.170 0.000 0.000 0.257 54 I C -1.469 174.731 176.117 0.137 0.000 1.625 54 I CA -0.517 60.868 61.300 0.141 0.000 0.873 54 I CB 0.828 38.884 38.000 0.094 0.000 1.534 54 I HN 0.252 nan 8.210 nan 0.000 0.508 55 V N 5.668 125.694 119.914 0.187 0.000 2.999 55 V HA 0.235 4.355 4.120 0.000 0.000 0.307 55 V C 0.451 176.640 176.094 0.158 0.000 1.084 55 V CA 0.415 62.824 62.300 0.182 0.000 1.155 55 V CB 1.295 33.257 31.823 0.231 0.000 0.975 55 V HN 0.417 nan 8.190 nan 0.000 0.490 56 I N 3.195 123.871 120.570 0.177 0.000 2.503 56 I HA 0.383 4.553 4.170 0.000 0.000 0.282 56 I C -0.409 175.818 176.117 0.184 0.000 1.059 56 I CA -0.263 61.117 61.300 0.132 0.000 1.081 56 I CB 1.448 39.507 38.000 0.098 0.000 1.210 56 I HN 0.651 nan 8.210 nan 0.000 0.450 57 E N 6.082 126.353 120.200 0.118 0.000 2.179 57 E HA 0.558 4.908 4.350 0.000 0.000 0.275 57 E C -0.741 175.870 176.600 0.018 0.000 0.945 57 E CA -0.929 55.560 56.400 0.148 0.000 0.792 57 E CB 1.969 31.749 29.700 0.133 0.000 1.125 57 E HN 0.408 nan 8.360 nan 0.000 0.397 58 R N 3.325 123.832 120.500 0.012 0.000 2.402 58 R HA 0.241 4.581 4.340 0.000 0.000 0.290 58 R C -2.127 174.188 176.300 0.025 0.000 1.321 58 R CA -1.326 54.716 56.100 -0.097 0.000 1.283 58 R CB 0.756 30.825 30.300 -0.385 0.000 1.111 58 R HN 0.427 nan 8.270 nan 0.000 0.578 59 P HA 0.014 nan 4.420 nan 0.000 0.341 59 P C -0.263 177.059 177.300 0.036 0.000 1.407 59 P CA -0.365 62.767 63.100 0.054 0.000 0.837 59 P CB 0.335 32.058 31.700 0.039 0.000 2.024 60 A N 0.264 123.101 122.820 0.029 0.000 2.729 60 A HA -0.012 4.308 4.320 0.000 0.000 0.291 60 A C 0.765 178.350 177.584 0.002 0.000 1.574 60 A CA 0.194 52.243 52.037 0.021 0.000 1.194 60 A CB -1.633 17.376 19.000 0.016 0.000 1.047 60 A HN 0.458 nan 8.150 nan 0.000 0.578 61 K N 0.059 120.456 120.400 -0.006 0.000 3.048 61 K HA -0.216 4.104 4.320 0.000 0.000 0.274 61 K C 0.243 176.815 176.600 -0.046 0.000 1.098 61 K CA 1.260 57.529 56.287 -0.030 0.000 0.807 61 K CB -2.578 29.910 32.500 -0.020 0.000 1.217 61 K HN 0.947 nan 8.250 nan 0.000 0.477 62 S N -0.212 115.462 115.700 -0.044 0.000 2.726 62 S HA 0.863 5.333 4.470 0.000 0.000 0.308 62 S C 0.264 174.821 174.600 -0.071 0.000 1.115 62 S CA -1.166 57.005 58.200 -0.049 0.000 0.965 62 S CB 2.178 65.362 63.200 -0.027 0.000 1.145 62 S HN 0.235 nan 8.310 nan 0.000 0.532 63 I N -0.247 120.283 120.570 -0.067 0.000 3.002 63 I HA 0.599 4.769 4.170 0.000 0.000 0.310 63 I C 0.669 176.762 176.117 -0.040 0.000 1.087 63 I CA -0.980 60.274 61.300 -0.078 0.000 1.017 63 I CB 2.179 40.121 38.000 -0.097 0.000 1.226 63 I HN 0.578 nan 8.210 nan 0.000 0.443 64 R N 1.469 121.954 120.500 -0.026 0.000 2.191 64 R HA 0.347 4.687 4.340 0.000 0.000 0.187 64 R C -0.227 176.075 176.300 0.004 0.000 1.078 64 R CA 0.579 56.679 56.100 0.001 0.000 1.139 64 R CB 0.111 30.429 30.300 0.031 0.000 1.120 64 R HN 0.415 nan 8.270 nan 0.000 0.536 65 V N 2.274 122.198 119.914 0.016 0.000 5.998 65 V HA -0.199 3.921 4.120 0.000 0.000 0.253 65 V C -0.944 175.170 176.094 0.034 0.000 0.630 65 V CA 1.288 63.603 62.300 0.026 0.000 0.750 65 V CB -2.276 29.547 31.823 0.001 0.000 0.744 65 V HN 0.451 nan 8.190 nan 0.000 0.481 66 T N 5.324 119.918 114.554 0.066 0.000 2.782 66 T HA 0.566 4.916 4.350 0.000 0.000 0.298 66 T C 0.328 175.074 174.700 0.076 0.000 0.944 66 T CA -0.185 61.936 62.100 0.035 0.000 1.001 66 T CB 0.361 69.263 68.868 0.058 0.000 0.932 66 T HN 0.471 nan 8.240 nan 0.000 0.524 67 I N 3.676 124.254 120.570 0.013 0.000 2.395 67 I HA 0.170 4.340 4.170 0.000 0.000 0.289 67 I C 0.779 176.886 176.117 -0.017 0.000 1.023 67 I CA -0.507 60.834 61.300 0.068 0.000 1.350 67 I CB 0.571 38.590 38.000 0.032 0.000 1.409 67 I HN 0.563 nan 8.210 nan 0.000 0.507 68 H N 4.483 123.561 119.070 0.013 0.000 2.556 68 H HA 0.175 4.731 4.556 0.000 0.000 0.240 68 H C -0.006 175.323 175.328 0.003 0.000 1.543 68 H CA -0.295 55.759 56.048 0.009 0.000 1.287 68 H CB 0.897 30.666 29.762 0.012 0.000 1.529 68 H HN 0.507 nan 8.280 nan 0.000 0.553 69 T N 0.055 114.651 114.554 0.069 0.000 2.875 69 T HA 0.389 4.739 4.350 0.000 0.000 0.284 69 T C 1.248 175.964 174.700 0.027 0.000 0.995 69 T CA -0.197 61.928 62.100 0.041 0.000 1.060 69 T CB 1.359 70.239 68.868 0.020 0.000 0.967 69 T HN 0.546 nan 8.240 nan 0.000 0.476 70 A N 4.612 127.444 122.820 0.021 0.000 2.016 70 A HA 0.196 4.516 4.320 0.000 0.000 0.217 70 A C 1.396 178.983 177.584 0.005 0.000 1.162 70 A CA 0.579 52.623 52.037 0.012 0.000 0.662 70 A CB 0.037 19.041 19.000 0.008 0.000 0.812 70 A HN 0.730 nan 8.150 nan 0.000 0.450 71 R N 0.082 120.584 120.500 0.003 0.000 2.664 71 R HA 0.199 4.540 4.340 0.000 0.000 0.281 71 R C -2.312 173.987 176.300 -0.002 0.000 1.383 71 R CA -1.551 54.548 56.100 -0.001 0.000 1.563 71 R CB 0.689 30.988 30.300 -0.002 0.000 1.131 71 R HN 0.353 nan 8.270 nan 0.000 0.599 72 P HA -0.113 nan 4.420 nan 0.000 0.223 72 P C 1.373 178.669 177.300 -0.007 0.000 1.151 72 P CA 0.931 64.027 63.100 -0.007 0.000 0.787 72 P CB 0.363 32.056 31.700 -0.012 0.000 0.788 73 G N 1.452 110.248 108.800 -0.006 0.000 2.529 73 G HA2 -0.312 3.648 3.960 0.000 0.000 0.219 73 G HA3 -0.312 3.648 3.960 0.000 0.000 0.219 73 G C 1.510 176.407 174.900 -0.006 0.000 1.177 73 G CA 1.167 46.264 45.100 -0.006 0.000 0.773 73 G HN 0.333 nan 8.290 nan 0.000 0.573 74 I N 0.719 121.286 120.570 -0.005 0.000 2.315 74 I HA -0.083 4.087 4.170 0.000 0.000 0.248 74 I C 2.620 178.735 176.117 -0.004 0.000 1.117 74 I CA 1.008 62.305 61.300 -0.005 0.000 1.404 74 I CB -0.161 37.836 38.000 -0.004 0.000 1.071 74 I HN 0.045 nan 8.210 nan 0.000 0.419 75 V N 1.088 120.999 119.914 -0.004 0.000 2.515 75 V HA -0.220 3.900 4.120 0.000 0.000 0.250 75 V C 2.455 178.545 176.094 -0.007 0.000 1.058 75 V CA 1.449 63.746 62.300 -0.004 0.000 1.064 75 V CB -0.834 30.987 31.823 -0.004 0.000 0.675 75 V HN 0.381 nan 8.190 nan 0.000 0.461 76 I N -0.115 120.451 120.570 -0.008 0.000 2.339 76 I HA 0.232 4.402 4.170 0.000 0.000 0.245 76 I C 1.532 177.644 176.117 -0.008 0.000 1.096 76 I CA 1.568 62.862 61.300 -0.010 0.000 1.408 76 I CB -1.680 36.313 38.000 -0.010 0.000 1.092 76 I HN 0.482 nan 8.210 nan 0.000 0.423 77 G N 1.917 110.713 108.800 -0.007 0.000 2.796 77 G HA2 -0.285 3.675 3.960 0.000 0.000 0.226 77 G HA3 -0.285 3.675 3.960 0.000 0.000 0.226 77 G C -0.029 174.867 174.900 -0.007 0.000 1.381 77 G CA -0.021 45.075 45.100 -0.006 0.000 0.867 77 G HN 0.583 nan 8.290 nan 0.000 0.552 78 K N 0.307 120.703 120.400 -0.006 0.000 2.319 78 K HA 0.418 4.738 4.320 0.000 0.000 0.277 78 K C 0.483 177.079 176.600 -0.007 0.000 1.111 78 K CA 0.649 56.932 56.287 -0.006 0.000 1.093 78 K CB -0.149 32.348 32.500 -0.006 0.000 0.910 78 K HN 0.831 nan 8.250 nan 0.000 0.452 79 K N 2.810 123.205 120.400 -0.007 0.000 3.689 79 K HA -0.243 4.077 4.320 0.000 0.000 0.276 79 K C 0.616 177.211 176.600 -0.009 0.000 0.932 79 K CA 0.434 56.716 56.287 -0.008 0.000 0.758 79 K CB -2.260 30.236 32.500 -0.007 0.000 1.500 79 K HN 1.178 nan 8.250 nan 0.000 0.448 80 G N 0.572 109.366 108.800 -0.009 0.000 2.179 80 G HA2 -0.391 3.569 3.960 0.000 0.000 0.257 80 G HA3 -0.391 3.569 3.960 0.000 0.000 0.257 80 G C 0.739 175.633 174.900 -0.010 0.000 1.010 80 G CA 1.070 46.164 45.100 -0.011 0.000 0.736 80 G HN 0.709 nan 8.290 nan 0.000 0.513 81 E N 0.677 120.871 120.200 -0.009 0.000 2.001 81 E HA -0.118 4.232 4.350 0.000 0.000 0.195 81 E C 1.904 178.499 176.600 -0.009 0.000 1.002 81 E CA 1.912 58.307 56.400 -0.009 0.000 0.819 81 E CB -0.466 29.230 29.700 -0.007 0.000 0.769 81 E HN 0.396 nan 8.360 nan 0.000 0.454 82 D N 0.019 120.415 120.400 -0.007 0.000 2.106 82 D HA -0.158 4.482 4.640 0.000 0.000 0.191 82 D C 2.160 178.455 176.300 -0.008 0.000 0.997 82 D CA 1.913 55.909 54.000 -0.006 0.000 0.834 82 D CB -0.222 40.575 40.800 -0.004 0.000 0.956 82 D HN 0.145 nan 8.370 nan 0.000 0.448 83 V N 1.679 121.587 119.914 -0.010 0.000 2.220 83 V HA -0.248 3.873 4.120 0.000 0.000 0.250 83 V C 2.567 178.652 176.094 -0.015 0.000 1.056 83 V CA 1.817 64.110 62.300 -0.012 0.000 1.016 83 V CB -0.498 31.317 31.823 -0.014 0.000 0.639 83 V HN 0.130 nan 8.190 nan 0.000 0.446 84 E N 0.204 120.395 120.200 -0.015 0.000 2.097 84 E HA -0.262 4.088 4.350 0.000 0.000 0.196 84 E C 2.269 178.857 176.600 -0.020 0.000 1.000 84 E CA 1.809 58.199 56.400 -0.018 0.000 0.804 84 E CB -0.344 29.347 29.700 -0.016 0.000 0.740 84 E HN 0.595 nan 8.360 nan 0.000 0.454 85 K N 0.200 120.590 120.400 -0.017 0.000 2.063 85 K HA -0.150 4.170 4.320 0.000 0.000 0.208 85 K C 2.409 178.995 176.600 -0.023 0.000 1.048 85 K CA 1.351 57.627 56.287 -0.018 0.000 0.928 85 K CB -0.188 32.306 32.500 -0.010 0.000 0.713 85 K HN 0.132 nan 8.250 nan 0.000 0.442 86 L N 0.535 121.747 121.223 -0.019 0.000 2.056 86 L HA -0.145 4.195 4.340 0.000 0.000 0.207 86 L C 2.879 179.726 176.870 -0.038 0.000 1.078 86 L CA 1.014 55.841 54.840 -0.022 0.000 0.749 86 L CB -0.616 41.437 42.059 -0.011 0.000 0.901 86 L HN 0.245 nan 8.230 nan 0.000 0.433 87 R N 0.837 121.316 120.500 -0.034 0.000 2.115 87 R HA -0.246 4.094 4.340 0.000 0.000 0.239 87 R C 2.425 178.693 176.300 -0.052 0.000 1.133 87 R CA 1.943 58.019 56.100 -0.040 0.000 0.935 87 R CB -0.318 29.963 30.300 -0.032 0.000 0.853 87 R HN 0.168 nan 8.270 nan 0.000 0.433 88 K N 0.562 120.931 120.400 -0.051 0.000 2.020 88 K HA -0.138 4.182 4.320 0.000 0.000 0.212 88 K C 2.114 178.664 176.600 -0.083 0.000 1.050 88 K CA 1.991 58.243 56.287 -0.059 0.000 0.929 88 K CB -0.660 31.810 32.500 -0.050 0.000 0.714 88 K HN 0.169 nan 8.250 nan 0.000 0.443 89 V N 1.248 121.104 119.914 -0.097 0.000 2.231 89 V HA -0.307 3.813 4.120 0.000 0.000 0.250 89 V C 2.667 178.657 176.094 -0.173 0.000 1.058 89 V CA 2.238 64.444 62.300 -0.157 0.000 1.022 89 V CB -0.992 30.727 31.823 -0.175 0.000 0.640 89 V HN 0.083 nan 8.190 nan 0.000 0.445 90 V N 0.781 120.615 119.914 -0.134 0.000 2.278 90 V HA -0.344 3.776 4.120 0.000 0.000 0.251 90 V C 2.819 178.844 176.094 -0.115 0.000 1.062 90 V CA 2.385 64.612 62.300 -0.121 0.000 1.038 90 V CB -1.630 30.143 31.823 -0.083 0.000 0.646 90 V HN 0.591 nan 8.190 nan 0.000 0.447 91 A N -0.242 122.521 122.820 -0.096 0.000 1.892 91 A HA -0.347 3.973 4.320 0.000 0.000 0.218 91 A C 2.250 179.778 177.584 -0.092 0.000 1.188 91 A CA 2.298 54.284 52.037 -0.085 0.000 0.631 91 A CB -0.761 18.198 19.000 -0.069 0.000 0.822 91 A HN 0.610 nan 8.150 nan 0.000 0.447 92 D N -0.260 120.079 120.400 -0.103 0.000 2.117 92 D HA -0.097 4.544 4.640 0.000 0.000 0.198 92 D C 1.955 178.184 176.300 -0.120 0.000 0.982 92 D CA 1.271 55.209 54.000 -0.104 0.000 0.828 92 D CB -0.139 40.595 40.800 -0.110 0.000 0.967 92 D HN 0.496 nan 8.370 nan 0.000 0.464 93 I N 0.969 121.443 120.570 -0.159 0.000 2.208 93 I HA -0.266 3.904 4.170 0.000 0.000 0.245 93 I C 2.424 178.471 176.117 -0.117 0.000 1.097 93 I CA 1.376 62.575 61.300 -0.167 0.000 1.363 93 I CB -0.138 37.730 38.000 -0.221 0.000 1.051 93 I HN -0.000 nan 8.210 nan 0.000 0.413 94 A N -0.454 122.298 122.820 -0.113 0.000 2.169 94 A HA 0.349 4.669 4.320 0.000 0.000 0.210 94 A C 1.938 179.467 177.584 -0.091 0.000 1.168 94 A CA 0.803 52.776 52.037 -0.106 0.000 0.813 94 A CB -0.136 18.789 19.000 -0.124 0.000 0.861 94 A HN 0.530 nan 8.150 nan 0.000 0.481 95 G N -1.209 107.541 108.800 -0.084 0.000 2.179 95 G HA2 -0.177 3.783 3.960 0.000 0.000 0.260 95 G HA3 -0.177 3.783 3.960 0.000 0.000 0.260 95 G C 0.438 175.300 174.900 -0.063 0.000 0.977 95 G CA 0.890 45.950 45.100 -0.068 0.000 0.641 95 G HN 1.743 nan 8.290 nan 0.000 0.533 96 V N -3.225 116.646 119.914 -0.072 0.000 3.113 96 V HA 0.915 5.035 4.120 0.000 0.000 0.316 96 V C -2.265 173.791 176.094 -0.063 0.000 1.125 96 V CA -2.425 59.837 62.300 -0.065 0.000 1.026 96 V CB 1.941 33.720 31.823 -0.074 0.000 1.080 96 V HN 0.107 nan 8.190 nan 0.000 0.444 97 P HA 0.257 nan 4.420 nan 0.000 0.259 97 P C -0.396 176.873 177.300 -0.052 0.000 1.211 97 P CA 0.689 63.761 63.100 -0.046 0.000 0.810 97 P CB 0.510 32.189 31.700 -0.035 0.000 0.815 98 A N 4.179 126.965 122.820 -0.055 0.000 2.330 98 A HA 0.558 4.878 4.320 0.000 0.000 0.327 98 A C 0.050 177.608 177.584 -0.044 0.000 1.155 98 A CA -0.418 51.585 52.037 -0.057 0.000 0.803 98 A CB 1.040 19.998 19.000 -0.070 0.000 1.208 98 A HN 0.397 nan 8.150 nan 0.000 0.477 99 Q N -0.080 119.698 119.800 -0.037 0.000 2.633 99 Q HA 0.815 5.155 4.340 0.000 0.000 0.208 99 Q C -0.742 175.243 176.000 -0.025 0.000 1.010 99 Q CA -0.438 55.348 55.803 -0.028 0.000 0.982 99 Q CB 1.718 30.444 28.738 -0.021 0.000 1.334 99 Q HN 0.831 nan 8.270 nan 0.000 0.508 100 I N 0.573 121.131 120.570 -0.020 0.000 2.710 100 I HA 0.363 4.533 4.170 0.000 0.000 0.283 100 I C -2.112 173.993 176.117 -0.021 0.000 1.355 100 I CA -0.458 60.831 61.300 -0.018 0.000 1.094 100 I CB 1.056 39.045 38.000 -0.019 0.000 1.365 100 I HN 0.482 nan 8.210 nan 0.000 0.435 101 N N 7.364 126.049 118.700 -0.024 0.000 2.361 101 N HA 0.646 5.386 4.740 0.000 0.000 0.302 101 N C -1.085 174.389 175.510 -0.060 0.000 1.074 101 N CA -0.445 52.582 53.050 -0.038 0.000 0.850 101 N CB 2.302 40.767 38.487 -0.038 0.000 1.228 101 N HN 0.411 nan 8.380 nan 0.000 0.491 102 I N 1.003 121.533 120.570 -0.066 0.000 2.412 102 I HA 0.591 4.761 4.170 0.000 0.000 0.296 102 I C -0.026 176.015 176.117 -0.126 0.000 0.987 102 I CA -0.785 60.465 61.300 -0.083 0.000 1.180 102 I CB 1.425 39.396 38.000 -0.049 0.000 1.340 102 I HN 0.598 nan 8.210 nan 0.000 0.455 103 A N 5.321 128.028 122.820 -0.188 0.000 2.319 103 A HA 0.570 4.890 4.320 0.000 0.000 0.310 103 A C -0.073 177.452 177.584 -0.098 0.000 1.152 103 A CA -0.595 51.312 52.037 -0.218 0.000 0.783 103 A CB 0.699 19.366 19.000 -0.556 0.000 1.184 103 A HN 0.731 nan 8.150 nan 0.000 0.474 104 E N 0.765 120.937 120.200 -0.047 0.000 2.718 104 E HA 0.366 4.716 4.350 0.000 0.000 0.263 104 E C -0.354 176.258 176.600 0.020 0.000 1.434 104 E CA 0.240 56.634 56.400 -0.010 0.000 1.106 104 E CB 0.603 30.298 29.700 -0.008 0.000 1.029 104 E HN 0.921 nan 8.360 nan 0.000 0.631 105 V N 0.140 120.068 119.914 0.024 0.000 2.623 105 V HA 0.431 4.551 4.120 0.000 0.000 0.304 105 V C -0.453 175.653 176.094 0.021 0.000 1.054 105 V CA -1.167 61.154 62.300 0.035 0.000 0.882 105 V CB 1.661 33.504 31.823 0.034 0.000 1.002 105 V HN 0.698 nan 8.190 nan 0.000 0.424 106 R N 2.941 123.454 120.500 0.022 0.000 3.641 106 R HA 0.276 4.616 4.340 0.000 0.000 0.189 106 R C -0.298 176.005 176.300 0.005 0.000 1.706 106 R CA -0.038 56.068 56.100 0.011 0.000 1.311 106 R CB -1.146 29.160 30.300 0.009 0.000 1.330 106 R HN 0.955 nan 8.270 nan 0.000 0.727 107 K N 0.878 121.280 120.400 0.004 0.000 6.826 107 K HA -0.093 4.227 4.320 0.000 0.000 0.788 107 K C -2.080 174.520 176.600 0.000 0.000 2.287 107 K CA 0.419 56.707 56.287 0.001 0.000 1.704 107 K CB -0.524 31.975 32.500 -0.002 0.000 2.053 107 K HN 0.286 nan 8.250 nan 0.000 0.296 108 P HA -0.174 nan 4.420 nan 0.000 0.223 108 P C 0.286 177.582 177.300 -0.007 0.000 1.151 108 P CA 1.308 64.406 63.100 -0.003 0.000 0.787 108 P CB 0.250 31.948 31.700 -0.003 0.000 0.788 109 E N -0.462 119.735 120.200 -0.005 0.000 2.515 109 E HA 0.022 4.372 4.350 0.000 0.000 0.201 109 E C 1.385 177.981 176.600 -0.006 0.000 1.071 109 E CA 0.504 56.901 56.400 -0.005 0.000 0.880 109 E CB -0.463 29.236 29.700 -0.002 0.000 0.828 109 E HN 0.340 nan 8.360 nan 0.000 0.540 110 L N -0.303 120.915 121.223 -0.008 0.000 3.135 110 L HA 0.251 4.591 4.340 0.000 0.000 0.279 110 L C 0.051 176.912 176.870 -0.015 0.000 1.200 110 L CA -0.362 54.472 54.840 -0.010 0.000 1.016 110 L CB 0.634 42.686 42.059 -0.011 0.000 1.391 110 L HN -0.015 nan 8.230 nan 0.000 0.588 111 D N -0.019 120.370 120.400 -0.019 0.000 2.175 111 D HA 0.483 5.123 4.640 0.000 0.000 0.248 111 D C 0.995 177.267 176.300 -0.046 0.000 1.047 111 D CA 0.239 54.222 54.000 -0.028 0.000 0.883 111 D CB 2.013 42.800 40.800 -0.023 0.000 1.180 111 D HN 0.090 nan 8.370 nan 0.000 0.438 112 A N 4.008 126.790 122.820 -0.063 0.000 1.827 112 A HA -0.162 4.158 4.320 0.000 0.000 0.215 112 A C 1.891 179.398 177.584 -0.129 0.000 1.212 112 A CA 1.866 53.837 52.037 -0.109 0.000 0.624 112 A CB -0.849 18.069 19.000 -0.137 0.000 0.853 112 A HN 0.679 nan 8.150 nan 0.000 0.450 113 K N -0.098 120.225 120.400 -0.129 0.000 2.044 113 K HA -0.228 4.093 4.320 0.000 0.000 0.224 113 K C 1.777 178.324 176.600 -0.088 0.000 1.056 113 K CA 2.360 58.578 56.287 -0.116 0.000 0.962 113 K CB -1.104 31.346 32.500 -0.082 0.000 0.730 113 K HN 0.492 nan 8.250 nan 0.000 0.453 114 L N -0.409 120.777 121.223 -0.062 0.000 1.941 114 L HA -0.284 4.056 4.340 0.000 0.000 0.224 114 L C 2.339 179.179 176.870 -0.050 0.000 1.081 114 L CA 1.990 56.803 54.840 -0.045 0.000 0.784 114 L CB -0.998 41.044 42.059 -0.029 0.000 0.894 114 L HN 0.073 nan 8.230 nan 0.000 0.436 115 V N 0.095 119.979 119.914 -0.049 0.000 2.357 115 V HA -0.405 3.715 4.120 0.000 0.000 0.257 115 V C 2.626 178.686 176.094 -0.056 0.000 1.082 115 V CA 2.087 64.361 62.300 -0.045 0.000 1.078 115 V CB -1.162 30.634 31.823 -0.044 0.000 0.663 115 V HN 0.583 nan 8.190 nan 0.000 0.455 116 A N -0.152 122.616 122.820 -0.087 0.000 1.821 116 A HA -0.215 4.105 4.320 0.000 0.000 0.215 116 A C 2.020 179.561 177.584 -0.072 0.000 1.214 116 A CA 1.731 53.708 52.037 -0.100 0.000 0.608 116 A CB -0.939 17.966 19.000 -0.158 0.000 0.862 116 A HN 0.484 nan 8.150 nan 0.000 0.448 117 D N 0.195 120.551 120.400 -0.074 0.000 2.191 117 D HA -0.192 4.448 4.640 0.000 0.000 0.195 117 D C 2.436 178.709 176.300 -0.046 0.000 1.003 117 D CA 1.966 55.930 54.000 -0.060 0.000 0.867 117 D CB -0.334 40.432 40.800 -0.056 0.000 0.926 117 D HN 0.582 nan 8.370 nan 0.000 0.450 118 S N 0.183 115.860 115.700 -0.038 0.000 2.345 118 S HA -0.122 4.348 4.470 0.000 0.000 0.220 118 S C 2.243 176.832 174.600 -0.018 0.000 1.031 118 S CA 0.502 58.686 58.200 -0.026 0.000 0.996 118 S CB -0.694 62.492 63.200 -0.022 0.000 0.882 118 S HN 0.317 nan 8.310 nan 0.000 0.445 119 I N 2.791 123.351 120.570 -0.016 0.000 2.264 119 I HA -0.223 3.947 4.170 0.000 0.000 0.248 119 I C 2.821 178.944 176.117 0.009 0.000 1.111 119 I CA 1.886 63.187 61.300 0.001 0.000 1.382 119 I CB -0.460 37.542 38.000 0.005 0.000 1.060 119 I HN 0.662 nan 8.210 nan 0.000 0.418 120 T N -3.061 111.489 114.554 -0.006 0.000 2.857 120 T HA -0.096 4.254 4.350 0.000 0.000 0.266 120 T C 2.002 176.696 174.700 -0.009 0.000 1.048 120 T CA 1.436 63.534 62.100 -0.003 0.000 1.139 120 T CB -0.487 68.366 68.868 -0.026 0.000 0.874 120 T HN 0.267 nan 8.240 nan 0.000 0.455 121 S N 1.560 117.248 115.700 -0.021 0.000 2.382 121 S HA -0.130 4.340 4.470 0.000 0.000 0.228 121 S C 2.264 176.858 174.600 -0.010 0.000 1.027 121 S CA 1.264 59.450 58.200 -0.024 0.000 0.991 121 S CB -0.465 62.719 63.200 -0.028 0.000 0.823 121 S HN 0.618 nan 8.310 nan 0.000 0.469 122 Q N 0.453 120.252 119.800 -0.001 0.000 2.135 122 Q HA -0.092 4.248 4.340 0.000 0.000 0.204 122 Q C 2.153 178.163 176.000 0.018 0.000 0.981 122 Q CA 1.124 56.931 55.803 0.006 0.000 0.856 122 Q CB -0.415 28.328 28.738 0.009 0.000 0.902 122 Q HN 0.508 nan 8.270 nan 0.000 0.425 123 L N 0.510 121.751 121.223 0.030 0.000 1.989 123 L HA -0.222 4.118 4.340 0.000 0.000 0.211 123 L C 2.097 178.980 176.870 0.021 0.000 1.071 123 L CA 1.399 56.268 54.840 0.048 0.000 0.749 123 L CB -0.546 41.551 42.059 0.064 0.000 0.890 123 L HN 0.207 nan 8.230 nan 0.000 0.431 124 E N -0.243 119.959 120.200 0.003 0.000 2.333 124 E HA -0.243 4.107 4.350 0.000 0.000 0.200 124 E C 2.064 178.653 176.600 -0.018 0.000 1.010 124 E CA 0.612 57.004 56.400 -0.015 0.000 0.841 124 E CB -0.137 29.550 29.700 -0.022 0.000 0.757 124 E HN 0.293 nan 8.360 nan 0.000 0.508 125 R N 0.493 120.988 120.500 -0.008 0.000 2.310 125 R HA 0.010 4.350 4.340 0.000 0.000 0.202 125 R C -0.128 176.170 176.300 -0.003 0.000 0.933 125 R CA 0.097 56.192 56.100 -0.008 0.000 1.054 125 R CB 0.171 30.468 30.300 -0.005 0.000 0.985 125 R HN -0.060 nan 8.270 nan 0.000 0.489 126 R N -0.565 119.935 120.500 0.001 0.000 3.774 126 R HA -0.115 4.225 4.340 0.000 0.000 0.320 126 R C -0.166 176.152 176.300 0.030 0.000 1.175 126 R CA 1.004 57.110 56.100 0.011 0.000 0.849 126 R CB -2.954 27.345 30.300 -0.002 0.000 1.365 126 R HN 0.287 nan 8.270 nan 0.000 0.502 127 V N -1.623 118.311 119.914 0.034 0.000 2.686 127 V HA 0.533 4.653 4.120 0.000 0.000 0.295 127 V C 1.151 177.281 176.094 0.060 0.000 1.057 127 V CA -1.012 61.307 62.300 0.032 0.000 1.012 127 V CB 1.105 32.938 31.823 0.017 0.000 1.006 127 V HN 0.113 nan 8.190 nan 0.000 0.477 128 M N 5.603 125.225 119.600 0.036 0.000 2.474 128 M HA 0.167 4.647 4.480 0.000 0.000 0.352 128 M C 0.611 176.913 176.300 0.003 0.000 1.690 128 M CA 0.273 55.596 55.300 0.040 0.000 1.112 128 M CB -1.239 31.338 32.600 -0.038 0.000 2.062 128 M HN 0.818 nan 8.290 nan 0.000 0.461 129 F N 2.167 122.127 119.950 0.017 0.000 2.115 129 F HA -0.256 4.271 4.527 0.000 0.000 0.300 129 F C 2.091 177.896 175.800 0.008 0.000 1.092 129 F CA 1.639 59.651 58.000 0.021 0.000 1.245 129 F CB -0.607 38.414 39.000 0.037 0.000 0.995 129 F HN 0.512 nan 8.300 nan 0.000 0.481 130 R N 0.719 120.324 120.500 -1.492 0.000 2.082 130 R HA -0.160 4.180 4.340 0.000 0.000 0.234 130 R C 2.305 178.307 176.300 -0.496 0.000 1.136 130 R CA 1.954 57.358 56.100 -1.161 0.000 0.935 130 R CB -0.848 28.887 30.300 -0.941 0.000 0.842 130 R HN 0.257 nan 8.270 nan 0.000 0.430 131 R N -0.015 120.286 120.500 -0.330 0.000 2.122 131 R HA -0.141 4.199 4.340 0.000 0.000 0.236 131 R C 2.237 178.462 176.300 -0.125 0.000 1.129 131 R CA 2.321 58.310 56.100 -0.184 0.000 0.925 131 R CB -1.122 29.108 30.300 -0.116 0.000 0.850 131 R HN 0.443 nan 8.270 nan 0.000 0.431 132 A N 0.458 123.225 122.820 -0.090 0.000 1.940 132 A HA -0.325 3.995 4.320 0.000 0.000 0.221 132 A C 2.157 179.730 177.584 -0.018 0.000 1.190 132 A CA 2.344 54.361 52.037 -0.033 0.000 0.647 132 A CB -0.666 18.335 19.000 0.002 0.000 0.821 132 A HN 0.327 nan 8.150 nan 0.000 0.457 133 M N -1.358 118.218 119.600 -0.040 0.000 2.200 133 M HA -0.189 4.291 4.480 0.000 0.000 0.261 133 M C 2.351 178.698 176.300 0.079 0.000 1.074 133 M CA 2.301 57.617 55.300 0.026 0.000 1.098 133 M CB -0.679 31.922 32.600 0.003 0.000 1.268 133 M HN 0.441 nan 8.290 nan 0.000 0.432 134 K N 0.168 120.573 120.400 0.008 0.000 2.089 134 K HA -0.264 4.056 4.320 0.000 0.000 0.210 134 K C 2.087 178.755 176.600 0.113 0.000 1.048 134 K CA 1.906 58.275 56.287 0.136 0.000 0.926 134 K CB -0.078 32.362 32.500 -0.100 0.000 0.714 134 K HN 0.050 nan 8.250 nan 0.000 0.448 135 R N 0.116 120.635 120.500 0.032 0.000 2.088 135 R HA -0.145 4.195 4.340 0.000 0.000 0.232 135 R C 2.148 178.470 176.300 0.036 0.000 1.136 135 R CA 1.999 58.114 56.100 0.024 0.000 0.926 135 R CB -0.739 29.561 30.300 0.000 0.000 0.837 135 R HN 0.334 nan 8.270 nan 0.000 0.429 136 A N -0.319 122.522 122.820 0.034 0.000 1.948 136 A HA -0.157 4.163 4.320 0.000 0.000 0.220 136 A C 2.338 179.944 177.584 0.036 0.000 1.177 136 A CA 1.914 53.967 52.037 0.028 0.000 0.636 136 A CB -0.788 18.225 19.000 0.022 0.000 0.815 136 A HN 0.230 nan 8.150 nan 0.000 0.449 137 V N -0.610 119.343 119.914 0.067 0.000 2.233 137 V HA -0.328 3.792 4.120 0.000 0.000 0.247 137 V C 2.703 178.816 176.094 0.033 0.000 1.050 137 V CA 2.448 64.778 62.300 0.050 0.000 1.010 137 V CB -0.895 30.980 31.823 0.087 0.000 0.637 137 V HN 0.602 nan 8.190 nan 0.000 0.444 138 Q N 0.434 120.267 119.800 0.056 0.000 2.029 138 Q HA -0.223 4.117 4.340 0.000 0.000 0.209 138 Q C 2.031 178.045 176.000 0.022 0.000 0.999 138 Q CA 2.589 58.416 55.803 0.039 0.000 0.857 138 Q CB -0.620 28.145 28.738 0.046 0.000 0.926 138 Q HN 0.752 nan 8.270 nan 0.000 0.415 139 N N -0.709 118.003 118.700 0.020 0.000 2.011 139 N HA -0.270 4.470 4.740 0.000 0.000 0.199 139 N C 1.697 177.212 175.510 0.009 0.000 1.047 139 N CA 1.044 54.101 53.050 0.012 0.000 0.863 139 N CB -0.349 38.144 38.487 0.009 0.000 1.056 139 N HN 0.322 nan 8.380 nan 0.000 0.427 140 A N 1.289 124.114 122.820 0.008 0.000 1.884 140 A HA -0.226 4.094 4.320 0.000 0.000 0.219 140 A C 2.191 179.779 177.584 0.006 0.000 1.197 140 A CA 1.835 53.876 52.037 0.006 0.000 0.637 140 A CB -0.654 18.351 19.000 0.007 0.000 0.827 140 A HN 0.245 nan 8.150 nan 0.000 0.450 141 M N -0.760 118.844 119.600 0.007 0.000 2.279 141 M HA -0.069 4.411 4.480 0.000 0.000 0.264 141 M C 2.035 178.339 176.300 0.007 0.000 1.062 141 M CA 1.722 57.026 55.300 0.006 0.000 1.099 141 M CB -0.453 32.145 32.600 -0.003 0.000 1.394 141 M HN 0.523 nan 8.290 nan 0.000 0.426 142 R N -0.865 119.639 120.500 0.007 0.000 2.080 142 R HA -0.006 4.334 4.340 0.000 0.000 0.222 142 R C 1.554 177.856 176.300 0.004 0.000 1.107 142 R CA 0.769 56.873 56.100 0.006 0.000 0.980 142 R CB -0.141 30.164 30.300 0.008 0.000 0.879 142 R HN 0.285 nan 8.270 nan 0.000 0.439 143 L N 0.425 121.650 121.223 0.002 0.000 2.456 143 L HA 0.071 4.412 4.340 0.000 0.000 0.224 143 L C 1.204 178.072 176.870 -0.003 0.000 1.148 143 L CA 1.698 56.538 54.840 -0.000 0.000 0.825 143 L CB -0.725 41.334 42.059 -0.001 0.000 0.937 143 L HN 0.619 nan 8.230 nan 0.000 0.450 144 G N -2.494 106.305 108.800 -0.003 0.000 2.366 144 G HA2 0.374 4.334 3.960 0.000 0.000 0.190 144 G HA3 0.374 4.334 3.960 0.000 0.000 0.190 144 G C -0.396 174.500 174.900 -0.007 0.000 1.299 144 G CA -0.162 44.933 45.100 -0.007 0.000 1.056 144 G HN 0.601 nan 8.290 nan 0.000 0.468 145 A N -1.288 121.518 122.820 -0.024 0.000 6.848 145 A HA 0.131 4.451 4.320 0.000 0.000 0.247 145 A C 0.660 178.245 177.584 0.002 0.000 2.199 145 A CA 1.872 53.891 52.037 -0.030 0.000 0.681 145 A CB -1.176 17.822 19.000 -0.002 0.000 1.069 145 A HN 1.610 nan 8.150 nan 0.000 0.381 146 K N -0.354 120.076 120.400 0.049 0.000 2.517 146 K HA 0.416 4.736 4.320 0.000 0.000 0.210 146 K C 0.473 177.246 176.600 0.289 0.000 1.166 146 K CA 0.725 57.122 56.287 0.183 0.000 1.030 146 K CB 1.387 34.048 32.500 0.269 0.000 0.974 146 K HN 1.767 nan 8.250 nan 0.000 0.585 147 G N 1.193 110.144 108.800 0.251 0.000 2.655 147 G HA2 0.502 4.463 3.960 0.000 0.000 0.296 147 G HA3 0.502 4.463 3.960 0.000 0.000 0.296 147 G C -2.124 172.855 174.900 0.132 0.000 1.485 147 G CA -0.527 44.682 45.100 0.182 0.000 0.869 147 G HN 0.048 nan 8.290 nan 0.000 0.540 148 I N 0.210 120.811 120.570 0.053 0.000 2.692 148 I HA 0.714 4.885 4.170 0.000 0.000 0.293 148 I C -1.440 174.674 176.117 -0.005 0.000 1.200 148 I CA -1.008 60.320 61.300 0.047 0.000 1.036 148 I CB 2.195 40.201 38.000 0.011 0.000 1.258 148 I HN 0.470 nan 8.210 nan 0.000 0.421 149 K N 7.482 127.931 120.400 0.082 0.000 2.675 149 K HA 0.485 4.805 4.320 0.000 0.000 0.224 149 K C -1.845 174.848 176.600 0.156 0.000 1.003 149 K CA -0.479 55.827 56.287 0.031 0.000 1.034 149 K CB 1.402 33.912 32.500 0.018 0.000 1.218 149 K HN 0.457 nan 8.250 nan 0.000 0.507 150 V N 2.631 122.556 119.914 0.018 0.000 2.732 150 V HA 0.321 4.441 4.120 0.000 0.000 0.297 150 V C -0.087 176.044 176.094 0.062 0.000 1.060 150 V CA -0.246 62.088 62.300 0.056 0.000 1.038 150 V CB 1.418 33.287 31.823 0.076 0.000 1.003 150 V HN 0.780 nan 8.190 nan 0.000 0.481 151 E N 2.690 122.963 120.200 0.121 0.000 2.367 151 E HA 0.415 4.765 4.350 0.000 0.000 0.292 151 E C -1.858 174.861 176.600 0.198 0.000 0.900 151 E CA -0.382 56.147 56.400 0.216 0.000 0.807 151 E CB 1.974 31.899 29.700 0.375 0.000 1.337 151 E HN 0.452 nan 8.360 nan 0.000 0.394 152 V N 2.940 122.992 119.914 0.230 0.000 2.644 152 V HA 0.301 4.422 4.120 0.000 0.000 0.295 152 V C 1.102 177.300 176.094 0.173 0.000 1.053 152 V CA -0.202 62.212 62.300 0.190 0.000 0.987 152 V CB 1.314 33.285 31.823 0.245 0.000 1.006 152 V HN 0.822 nan 8.190 nan 0.000 0.472 153 S N 3.617 119.388 115.700 0.119 0.000 2.305 153 S HA 0.471 4.941 4.470 0.000 0.000 0.239 153 S C 0.710 175.336 174.600 0.045 0.000 1.259 153 S CA 0.149 58.407 58.200 0.096 0.000 0.998 153 S CB 0.024 63.272 63.200 0.081 0.000 0.967 153 S HN 1.092 nan 8.310 nan 0.000 0.469 154 G N -1.778 107.037 108.800 0.026 0.000 2.525 154 G HA2 0.460 4.420 3.960 0.000 0.000 0.287 154 G HA3 0.460 4.420 3.960 0.000 0.000 0.287 154 G C -0.241 174.635 174.900 -0.039 0.000 1.350 154 G CA -0.794 44.297 45.100 -0.015 0.000 1.039 154 G HN 0.626 nan 8.290 nan 0.000 0.513 155 R N -2.186 118.280 120.500 -0.058 0.000 3.951 155 R HA -0.136 4.204 4.340 0.000 0.000 0.352 155 R C 0.402 176.643 176.300 -0.097 0.000 1.178 155 R CA 0.323 56.389 56.100 -0.056 0.000 0.949 155 R CB -2.403 27.906 30.300 0.016 0.000 1.452 155 R HN 0.485 nan 8.270 nan 0.000 0.540 156 L N 0.771 121.862 121.223 -0.220 0.000 2.601 156 L HA 0.020 4.360 4.340 0.000 0.000 0.277 156 L C 1.737 178.423 176.870 -0.306 0.000 1.219 156 L CA 1.436 55.988 54.840 -0.479 0.000 0.915 156 L CB 0.178 41.726 42.059 -0.852 0.000 1.160 156 L HN 0.587 nan 8.230 nan 0.000 0.494 157 G N 2.542 111.238 108.800 -0.173 0.000 2.168 157 G HA2 -0.251 3.709 3.960 0.000 0.000 0.257 157 G HA3 -0.251 3.709 3.960 0.000 0.000 0.257 157 G C 0.931 175.853 174.900 0.036 0.000 0.997 157 G CA 0.507 45.609 45.100 0.003 0.000 0.708 157 G HN 1.458 nan 8.290 nan 0.000 0.520 158 G N -1.142 107.685 108.800 0.045 0.000 2.258 158 G HA2 0.129 4.089 3.960 0.000 0.000 0.274 158 G HA3 0.129 4.089 3.960 0.000 0.000 0.274 158 G C 0.898 175.642 174.900 -0.261 0.000 1.021 158 G CA 1.190 46.224 45.100 -0.110 0.000 0.798 158 G HN 2.317 nan 8.290 nan 0.000 0.507 159 A N -0.706 122.024 122.820 -0.151 0.000 2.386 159 A HA 0.584 4.904 4.320 0.000 0.000 0.246 159 A C 1.242 178.735 177.584 -0.152 0.000 1.089 159 A CA 0.862 52.820 52.037 -0.131 0.000 0.790 159 A CB 0.291 19.236 19.000 -0.091 0.000 1.042 159 A HN 0.516 nan 8.150 nan 0.000 0.497 160 E N -0.442 119.688 120.200 -0.118 0.000 2.347 160 E HA -0.012 4.338 4.350 0.000 0.000 0.196 160 E C -0.487 176.065 176.600 -0.081 0.000 1.008 160 E CA 0.738 57.075 56.400 -0.105 0.000 0.852 160 E CB -0.108 29.545 29.700 -0.078 0.000 0.783 160 E HN 0.592 nan 8.360 nan 0.000 0.505 161 I N 1.136 121.663 120.570 -0.072 0.000 2.420 161 I HA 0.262 4.432 4.170 0.000 0.000 0.282 161 I C -0.248 175.834 176.117 -0.059 0.000 1.019 161 I CA -0.917 60.350 61.300 -0.055 0.000 1.130 161 I CB 1.572 39.547 38.000 -0.042 0.000 1.262 161 I HN -0.116 nan 8.210 nan 0.000 0.454 162 A N 6.963 129.751 122.820 -0.053 0.000 2.498 162 A HA 0.538 4.859 4.320 0.000 0.000 0.239 162 A C 0.185 177.744 177.584 -0.040 0.000 1.068 162 A CA 0.120 52.127 52.037 -0.050 0.000 0.766 162 A CB 0.191 19.173 19.000 -0.030 0.000 1.003 162 A HN 0.883 nan 8.150 nan 0.000 0.497 163 R N 0.722 121.191 120.500 -0.051 0.000 2.564 163 R HA 0.575 4.915 4.340 0.000 0.000 0.284 163 R C -1.231 175.066 176.300 -0.005 0.000 1.031 163 R CA -0.524 55.560 56.100 -0.027 0.000 0.904 163 R CB 0.878 31.157 30.300 -0.034 0.000 1.199 163 R HN 0.392 nan 8.270 nan 0.000 0.443 164 T N 2.077 116.659 114.554 0.046 0.000 2.794 164 T HA 0.115 4.465 4.350 0.000 0.000 0.296 164 T C -0.071 174.739 174.700 0.184 0.000 0.949 164 T CA -0.257 61.914 62.100 0.118 0.000 1.101 164 T CB 1.065 70.022 68.868 0.149 0.000 0.905 164 T HN 0.538 nan 8.240 nan 0.000 0.516 165 E N 1.657 122.010 120.200 0.254 0.000 2.322 165 E HA 0.429 4.779 4.350 0.000 0.000 0.257 165 E C -0.437 176.490 176.600 0.545 0.000 1.155 165 E CA -0.596 56.028 56.400 0.373 0.000 0.936 165 E CB 0.858 30.847 29.700 0.481 0.000 1.130 165 E HN 0.706 nan 8.360 nan 0.000 0.465 166 W N 0.542 121.971 121.300 0.214 0.000 3.845 166 W HA 0.304 4.964 4.660 0.000 0.000 0.619 166 W C -0.740 175.964 176.519 0.308 0.000 2.666 166 W CA -0.367 57.109 57.345 0.218 0.000 1.002 166 W CB 0.319 29.880 29.460 0.168 0.000 2.702 166 W HN 0.352 nan 8.180 nan 0.000 0.568 167 Y N 2.309 122.618 120.300 0.015 0.000 2.601 167 Y HA -0.063 4.487 4.550 0.000 0.000 0.022 167 Y C -0.503 175.233 175.900 -0.274 0.000 1.818 167 Y CA 0.428 58.480 58.100 -0.080 0.000 1.355 167 Y CB -0.449 38.016 38.460 0.008 0.000 2.008 167 Y HN 0.336 nan 8.280 nan 0.000 0.266 168 R N 4.721 124.883 120.500 -0.562 0.000 2.764 168 R HA 0.437 4.777 4.340 0.000 0.000 0.250 168 R C -1.802 174.261 176.300 -0.393 0.000 1.122 168 R CA -0.390 55.435 56.100 -0.458 0.000 1.022 168 R CB 1.565 31.608 30.300 -0.427 0.000 1.266 168 R HN 0.778 nan 8.270 nan 0.000 0.454 169 E N 1.218 121.232 120.200 -0.311 0.000 2.263 169 E HA 0.663 5.013 4.350 0.000 0.000 0.264 169 E C -0.305 176.231 176.600 -0.106 0.000 0.923 169 E CA -0.403 55.874 56.400 -0.206 0.000 0.802 169 E CB 1.860 31.440 29.700 -0.201 0.000 1.228 169 E HN 0.950 nan 8.360 nan 0.000 0.417 170 G N 1.349 110.108 108.800 -0.068 0.000 2.829 170 G HA2 -0.252 3.708 3.960 0.000 0.000 0.628 170 G HA3 -0.252 3.708 3.960 0.000 0.000 0.628 170 G C -0.702 174.166 174.900 -0.054 0.000 1.412 170 G CA -0.545 44.539 45.100 -0.025 0.000 0.864 170 G HN 0.594 nan 8.290 nan 0.000 0.544 171 R N -0.880 119.580 120.500 -0.066 0.000 2.234 171 R HA 0.543 4.883 4.340 0.000 0.000 0.324 171 R C -0.389 175.724 176.300 -0.312 0.000 1.054 171 R CA -0.722 55.263 56.100 -0.193 0.000 0.912 171 R CB 1.376 31.527 30.300 -0.248 0.000 1.030 171 R HN 0.565 nan 8.270 nan 0.000 0.455 172 V N 4.052 123.807 119.914 -0.264 0.000 2.271 172 V HA 0.205 4.325 4.120 0.000 0.000 0.259 172 V C -1.928 174.007 176.094 -0.264 0.000 1.030 172 V CA -1.481 60.682 62.300 -0.229 0.000 0.957 172 V CB 0.823 32.574 31.823 -0.120 0.000 1.186 172 V HN 0.828 nan 8.190 nan 0.000 0.471 173 P HA 0.196 nan 4.420 nan 0.000 0.252 173 P C 0.581 177.820 177.300 -0.102 0.000 1.727 173 P CA -0.195 62.770 63.100 -0.226 0.000 1.134 173 P CB 0.983 32.510 31.700 -0.289 0.000 1.876 174 L N 1.170 122.336 121.223 -0.094 0.000 2.456 174 L HA -0.085 4.255 4.340 0.000 0.000 0.224 174 L C 2.138 178.959 176.870 -0.082 0.000 1.148 174 L CA 1.460 56.244 54.840 -0.094 0.000 0.825 174 L CB -1.325 40.599 42.059 -0.224 0.000 0.937 174 L HN 0.333 nan 8.230 nan 0.000 0.450 175 H N -1.369 117.646 119.070 -0.091 0.000 2.448 175 H HA 0.079 4.635 4.556 0.000 0.000 0.292 175 H C 0.647 175.953 175.328 -0.038 0.000 1.035 175 H CA 0.620 56.631 56.048 -0.063 0.000 1.349 175 H CB 0.148 29.870 29.762 -0.068 0.000 1.425 175 H HN 0.102 nan 8.280 nan 0.000 0.539 176 T N 2.927 117.527 114.554 0.076 0.000 2.775 176 T HA 0.023 4.373 4.350 0.000 0.000 0.281 176 T C 1.579 176.311 174.700 0.053 0.000 0.908 176 T CA -0.074 62.059 62.100 0.054 0.000 1.123 176 T CB -0.010 68.882 68.868 0.039 0.000 0.879 176 T HN 0.250 nan 8.240 nan 0.000 0.547 177 L N 2.156 123.401 121.223 0.036 0.000 2.021 177 L HA -0.122 4.218 4.340 0.000 0.000 0.215 177 L C 2.219 179.115 176.870 0.044 0.000 1.074 177 L CA 1.311 56.166 54.840 0.026 0.000 0.760 177 L CB -0.422 41.645 42.059 0.015 0.000 0.889 177 L HN 0.484 nan 8.230 nan 0.000 0.433 178 R N 0.490 121.022 120.500 0.053 0.000 4.164 178 R HA 0.231 4.571 4.340 0.000 0.000 0.195 178 R C 0.324 176.695 176.300 0.118 0.000 1.712 178 R CA 0.540 56.679 56.100 0.064 0.000 1.457 178 R CB 0.140 30.471 30.300 0.052 0.000 1.387 178 R HN 0.306 nan 8.270 nan 0.000 0.785 179 A N 1.755 124.667 122.820 0.153 0.000 2.295 179 A HA 0.051 4.371 4.320 0.000 0.000 0.193 179 A C -0.145 177.578 177.584 0.232 0.000 1.512 179 A CA 0.281 52.518 52.037 0.333 0.000 1.103 179 A CB 0.281 19.494 19.000 0.355 0.000 1.331 179 A HN 0.747 nan 8.150 nan 0.000 0.501 180 D N 0.179 120.646 120.400 0.112 0.000 4.543 180 D HA -0.164 4.476 4.640 0.000 0.000 0.236 180 D C -1.339 175.003 176.300 0.070 0.000 1.047 180 D CA 0.896 54.918 54.000 0.038 0.000 1.254 180 D CB -0.688 40.082 40.800 -0.049 0.000 0.762 180 D HN 0.225 nan 8.370 nan 0.000 0.381 181 I N 3.639 124.282 120.570 0.121 0.000 2.478 181 I HA 0.192 4.362 4.170 0.000 0.000 0.287 181 I C 0.093 176.300 176.117 0.151 0.000 1.042 181 I CA -0.716 60.692 61.300 0.180 0.000 1.067 181 I CB 1.704 39.867 38.000 0.272 0.000 1.233 181 I HN 0.120 nan 8.210 nan 0.000 0.431 182 D N 5.486 125.952 120.400 0.109 0.000 2.435 182 D HA 0.046 4.686 4.640 0.000 0.000 0.230 182 D C -1.141 175.205 176.300 0.078 0.000 1.215 182 D CA 0.183 54.222 54.000 0.065 0.000 0.947 182 D CB 0.050 40.858 40.800 0.013 0.000 1.048 182 D HN 0.351 nan 8.370 nan 0.000 0.512 183 Y N 3.327 123.590 120.300 -0.061 0.000 2.420 183 Y HA 0.530 5.080 4.550 0.000 0.000 0.334 183 Y C -0.467 175.314 175.900 -0.198 0.000 1.094 183 Y CA -0.663 57.308 58.100 -0.214 0.000 1.126 183 Y CB 1.017 39.340 38.460 -0.229 0.000 1.217 183 Y HN 0.425 nan 8.280 nan 0.000 0.462 184 N N 0.831 118.807 118.700 -1.207 0.000 3.355 184 N HA 0.496 5.236 4.740 0.000 0.000 0.238 184 N C -1.852 173.127 175.510 -0.885 0.000 1.466 184 N CA -0.315 52.199 53.050 -0.893 0.000 0.882 184 N CB 1.630 39.883 38.487 -0.391 0.000 1.406 184 N HN 0.785 nan 8.380 nan 0.000 0.500 185 T N -1.697 112.555 114.554 -0.504 0.000 2.754 185 T HA 0.818 5.168 4.350 0.000 0.000 0.296 185 T C -1.540 173.052 174.700 -0.180 0.000 1.205 185 T CA -0.616 61.283 62.100 -0.335 0.000 1.009 185 T CB 1.325 70.035 68.868 -0.263 0.000 1.368 185 T HN 0.668 nan 8.240 nan 0.000 0.509 186 S N -0.703 114.926 115.700 -0.117 0.000 2.586 186 S HA 0.415 4.885 4.470 0.000 0.000 0.296 186 S C -1.489 173.086 174.600 -0.041 0.000 1.120 186 S CA -1.064 57.090 58.200 -0.076 0.000 0.927 186 S CB 0.986 64.135 63.200 -0.085 0.000 1.114 186 S HN 0.866 nan 8.310 nan 0.000 0.453 187 E N 1.482 121.668 120.200 -0.023 0.000 2.229 187 E HA 0.522 4.872 4.350 0.000 0.000 0.283 187 E C -0.288 176.294 176.600 -0.031 0.000 1.030 187 E CA -0.551 55.868 56.400 0.031 0.000 0.836 187 E CB 1.370 31.154 29.700 0.139 0.000 1.068 187 E HN 0.782 nan 8.360 nan 0.000 0.401 188 A N 4.506 127.353 122.820 0.046 0.000 2.540 188 A HA 0.195 4.515 4.320 0.000 0.000 0.340 188 A C -0.711 176.958 177.584 0.141 0.000 1.424 188 A CA -0.546 51.505 52.037 0.024 0.000 0.940 188 A CB -0.259 18.759 19.000 0.031 0.000 1.149 188 A HN 0.702 nan 8.150 nan 0.000 0.505 189 H N 2.293 121.365 119.070 0.004 0.000 3.232 189 H HA 0.115 4.671 4.556 0.000 0.000 0.254 189 H C 0.373 175.694 175.328 -0.011 0.000 1.213 189 H CA -0.173 55.877 56.048 0.004 0.000 1.503 189 H CB 0.218 29.980 29.762 -0.000 0.000 1.563 189 H HN 0.547 nan 8.280 nan 0.000 0.490 190 T N 1.259 115.877 114.554 0.107 0.000 2.828 190 T HA -0.061 4.289 4.350 0.000 0.000 0.290 190 T C 1.978 176.636 174.700 -0.069 0.000 1.019 190 T CA -0.046 62.057 62.100 0.004 0.000 1.031 190 T CB 1.102 69.984 68.868 0.024 0.000 1.001 190 T HN 0.769 nan 8.240 nan 0.000 0.531 191 T N -0.576 113.831 114.554 -0.244 0.000 2.751 191 T HA -0.240 4.110 4.350 0.000 0.000 0.268 191 T C 0.579 175.175 174.700 -0.175 0.000 1.045 191 T CA 1.496 63.425 62.100 -0.284 0.000 1.142 191 T CB -0.644 67.940 68.868 -0.474 0.000 0.851 191 T HN 0.744 nan 8.240 nan 0.000 0.474 192 Y N -0.034 120.273 120.300 0.011 0.000 2.497 192 Y HA 0.722 5.272 4.550 0.000 0.000 0.333 192 Y C 0.280 176.177 175.900 -0.004 0.000 1.046 192 Y CA -2.103 55.997 58.100 0.000 0.000 1.160 192 Y CB 0.102 38.561 38.460 -0.002 0.000 1.123 192 Y HN 0.519 nan 8.280 nan 0.000 0.638 193 G N -0.393 108.517 108.800 0.183 0.000 2.375 193 G HA2 0.246 4.206 3.960 0.000 0.000 0.663 193 G HA3 0.246 4.206 3.960 0.000 0.000 0.663 193 G C -1.861 173.094 174.900 0.093 0.000 1.391 193 G CA -0.724 44.445 45.100 0.115 0.000 0.949 193 G HN 0.397 nan 8.290 nan 0.000 0.646 194 V N 0.872 120.820 119.914 0.057 0.000 2.617 194 V HA 0.719 4.839 4.120 0.000 0.000 0.298 194 V C 0.649 176.800 176.094 0.094 0.000 1.048 194 V CA -0.521 61.835 62.300 0.094 0.000 0.964 194 V CB 1.626 33.483 31.823 0.057 0.000 1.004 194 V HN 0.661 nan 8.190 nan 0.000 0.466 195 I N 3.031 123.667 120.570 0.110 0.000 2.493 195 I HA 0.431 4.601 4.170 0.000 0.000 0.279 195 I C 0.723 176.886 176.117 0.076 0.000 1.045 195 I CA -0.281 61.068 61.300 0.081 0.000 1.106 195 I CB 1.542 39.586 38.000 0.073 0.000 1.216 195 I HN 0.744 nan 8.210 nan 0.000 0.459 196 G N 5.019 113.862 108.800 0.071 0.000 2.527 196 G HA2 0.544 4.504 3.960 0.000 0.000 0.248 196 G HA3 0.544 4.504 3.960 0.000 0.000 0.248 196 G C -0.589 174.341 174.900 0.051 0.000 1.231 196 G CA -0.116 45.019 45.100 0.059 0.000 0.838 196 G HN 0.338 nan 8.290 nan 0.000 0.570 197 V N 1.240 121.160 119.914 0.010 0.000 2.808 197 V HA 0.478 4.598 4.120 0.000 0.000 0.308 197 V C -0.620 175.402 176.094 -0.119 0.000 1.099 197 V CA -0.964 61.327 62.300 -0.015 0.000 0.920 197 V CB 2.287 34.101 31.823 -0.015 0.000 1.014 197 V HN 0.834 nan 8.190 nan 0.000 0.425 198 K N 3.120 123.418 120.400 -0.171 0.000 2.463 198 K HA 0.750 5.070 4.320 0.000 0.000 0.255 198 K C -0.947 175.306 176.600 -0.579 0.000 0.942 198 K CA -0.752 55.260 56.287 -0.458 0.000 0.814 198 K CB 2.555 34.772 32.500 -0.473 0.000 1.122 198 K HN 0.589 nan 8.250 nan 0.000 0.425 199 V N -1.002 118.544 119.914 -0.613 0.000 2.483 199 V HA 0.578 4.698 4.120 0.000 0.000 0.295 199 V C -0.929 174.944 176.094 -0.367 0.000 1.035 199 V CA -0.686 61.397 62.300 -0.362 0.000 0.896 199 V CB 0.912 32.605 31.823 -0.217 0.000 0.986 199 V HN 0.718 nan 8.190 nan 0.000 0.447 200 W N 5.076 126.421 121.300 0.074 0.000 2.424 200 W HA 0.644 5.304 4.660 0.000 0.000 0.318 200 W C -0.992 175.559 176.519 0.053 0.000 1.016 200 W CA -0.938 56.464 57.345 0.095 0.000 1.268 200 W CB 1.947 31.428 29.460 0.035 0.000 1.297 200 W HN 0.569 nan 8.180 nan 0.000 0.428 201 I N 4.489 125.204 120.570 0.241 0.000 2.390 201 I HA 0.167 4.337 4.170 0.000 0.000 0.283 201 I C -0.532 175.697 176.117 0.188 0.000 1.016 201 I CA -0.840 60.559 61.300 0.164 0.000 1.151 201 I CB 1.030 39.072 38.000 0.070 0.000 1.293 201 I HN 0.109 nan 8.210 nan 0.000 0.458 202 F N 7.902 127.889 119.950 0.061 0.000 2.375 202 F HA 0.356 4.883 4.527 0.000 0.000 0.362 202 F C 0.892 176.706 175.800 0.023 0.000 1.129 202 F CA -0.220 57.804 58.000 0.041 0.000 1.154 202 F CB 0.489 39.503 39.000 0.024 0.000 1.205 202 F HN 0.383 nan 8.300 nan 0.000 0.513 203 K N 3.929 124.021 120.400 -0.513 0.000 2.017 203 K HA 0.320 4.640 4.320 0.000 0.000 0.207 203 K C 0.760 176.920 176.600 -0.733 0.000 1.035 203 K CA 0.693 56.707 56.287 -0.455 0.000 0.947 203 K CB -0.225 32.126 32.500 -0.248 0.000 0.749 203 K HN 0.661 nan 8.250 nan 0.000 0.443 204 G N 0.248 108.585 108.800 -0.772 0.000 2.682 204 G HA2 0.159 4.119 3.960 0.000 0.000 0.300 204 G HA3 0.159 4.119 3.960 0.000 0.000 0.300 204 G C -0.254 174.402 174.900 -0.407 0.000 1.391 204 G CA -0.523 44.231 45.100 -0.576 0.000 0.990 204 G HN -0.044 nan 8.290 nan 0.000 0.501 205 E N 0.339 120.506 120.200 -0.055 0.000 1.987 205 E HA -0.156 4.194 4.350 0.000 0.000 0.214 205 E C 1.512 178.166 176.600 0.090 0.000 1.012 205 E CA 0.693 57.222 56.400 0.214 0.000 0.881 205 E CB -0.010 29.825 29.700 0.224 0.000 0.806 205 E HN 0.348 nan 8.360 nan 0.000 0.516 206 I N 0.000 120.602 120.570 0.054 0.000 2.984 206 I HA 0.000 4.170 4.170 0.000 0.000 0.288 206 I CA 0.000 61.319 61.300 0.032 0.000 1.566 206 I CB 0.000 38.013 38.000 0.022 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494