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 3fm5_1_A DATA FIRST_RESID 2 DATA SEQUENCE AESQALSDDI GFLLSRVGGX VLGAVNKALV PTGLRVRSYS VLVLACEQAE DATA SEQUENCE GVNQRGVAAT XGLDPSQIVG LVDELEERGL VVRXXXXXXX XXXXIAATEE DATA SEQUENCE GRRLRDDAKA RVDAAHGRYF EGIPDTVVNQ XRDTLQSIAF P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.004 0.000 1.274 2 A CA 0.000 52.041 52.037 0.006 0.000 0.836 2 A CB 0.000 19.003 19.000 0.005 0.000 0.831 3 E N 0.824 121.025 120.200 0.002 0.000 2.693 3 E HA 0.425 4.775 4.350 -0.000 0.000 0.214 3 E C 0.293 176.892 176.600 -0.002 0.000 0.990 3 E CA 0.799 57.199 56.400 -0.000 0.000 1.047 3 E CB 0.386 30.086 29.700 -0.001 0.000 1.039 3 E HN 0.478 nan 8.360 nan 0.000 0.475 4 S N 0.131 115.830 115.700 -0.001 0.000 2.563 4 S HA -0.049 4.421 4.470 -0.000 0.000 0.284 4 S C 0.743 175.337 174.600 -0.009 0.000 1.331 4 S CA 0.023 58.220 58.200 -0.004 0.000 1.047 4 S CB 1.101 64.301 63.200 -0.000 0.000 0.859 4 S HN 0.428 nan 8.310 nan 0.000 0.514 5 Q N 2.290 122.081 119.800 -0.015 0.000 2.247 5 Q HA 0.455 4.795 4.340 -0.000 0.000 0.211 5 Q C 0.185 176.164 176.000 -0.035 0.000 0.861 5 Q CA 0.151 55.940 55.803 -0.022 0.000 0.949 5 Q CB 0.492 29.218 28.738 -0.021 0.000 1.115 5 Q HN 0.810 nan 8.270 nan 0.000 0.507 6 A N 0.276 123.077 122.820 -0.032 0.000 2.366 6 A HA 0.216 4.536 4.320 -0.000 0.000 0.272 6 A C 0.647 178.190 177.584 -0.068 0.000 1.135 6 A CA -0.366 51.643 52.037 -0.047 0.000 0.804 6 A CB 0.306 19.288 19.000 -0.029 0.000 1.064 6 A HN 0.448 nan 8.150 nan 0.000 0.499 7 L N 3.335 124.479 121.223 -0.132 0.000 2.127 7 L HA -0.163 4.176 4.340 -0.000 0.000 0.211 7 L C 2.527 179.304 176.870 -0.155 0.000 1.089 7 L CA 2.829 57.523 54.840 -0.243 0.000 0.757 7 L CB -0.447 41.333 42.059 -0.465 0.000 0.899 7 L HN 0.823 nan 8.230 nan 0.000 0.434 8 S N -2.364 113.299 115.700 -0.061 0.000 2.547 8 S HA -0.087 4.383 4.470 -0.000 0.000 0.235 8 S C 1.317 175.966 174.600 0.082 0.000 0.980 8 S CA 0.959 59.195 58.200 0.060 0.000 0.941 8 S CB -0.437 62.789 63.200 0.045 0.000 0.763 8 S HN 0.512 nan 8.310 nan 0.000 0.532 9 D N 1.036 121.463 120.400 0.045 0.000 2.389 9 D HA 0.103 4.743 4.640 -0.000 0.000 0.206 9 D C -0.078 176.258 176.300 0.060 0.000 1.055 9 D CA 0.136 54.164 54.000 0.047 0.000 0.856 9 D CB -0.186 40.628 40.800 0.023 0.000 0.957 9 D HN 0.387 nan 8.370 nan 0.000 0.509 10 D N 1.538 121.982 120.400 0.074 0.000 2.349 10 D HA -0.067 4.573 4.640 -0.000 0.000 0.266 10 D C 1.307 177.689 176.300 0.136 0.000 1.293 10 D CA -0.217 53.838 54.000 0.091 0.000 0.926 10 D CB 0.721 41.567 40.800 0.078 0.000 1.090 10 D HN -0.066 nan 8.370 nan 0.000 0.502 11 I N 4.391 125.010 120.570 0.083 0.000 2.361 11 I HA -0.070 4.100 4.170 -0.000 0.000 0.251 11 I C 2.086 178.238 176.117 0.058 0.000 1.133 11 I CA 1.554 62.892 61.300 0.064 0.000 1.413 11 I CB -0.238 37.784 38.000 0.036 0.000 1.073 11 I HN 0.534 nan 8.210 nan 0.000 0.424 12 G N -0.277 108.565 108.800 0.069 0.000 2.404 12 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.215 12 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.215 12 G C 1.682 176.627 174.900 0.075 0.000 1.174 12 G CA 0.829 45.963 45.100 0.056 0.000 0.780 12 G HN 0.455 nan 8.290 nan 0.000 0.537 13 F N 1.371 121.317 119.950 -0.007 0.000 2.095 13 F HA -0.040 4.487 4.527 -0.000 0.000 0.298 13 F C 2.418 178.215 175.800 -0.006 0.000 1.104 13 F CA 1.322 59.318 58.000 -0.006 0.000 1.232 13 F CB -0.276 38.722 39.000 -0.004 0.000 0.987 13 F HN 0.055 nan 8.300 nan 0.000 0.475 14 L N -0.279 120.916 121.223 -0.046 0.000 2.017 14 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 14 L C 2.568 179.334 176.870 -0.172 0.000 1.073 14 L CA 1.289 56.045 54.840 -0.139 0.000 0.745 14 L CB -0.845 41.227 42.059 0.021 0.000 0.894 14 L HN 0.232 nan 8.230 nan 0.000 0.432 15 L N -0.410 120.754 121.223 -0.099 0.000 2.012 15 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 15 L C 2.900 179.693 176.870 -0.128 0.000 1.073 15 L CA 1.820 56.609 54.840 -0.086 0.000 0.748 15 L CB -0.596 41.434 42.059 -0.049 0.000 0.891 15 L HN 0.425 nan 8.230 nan 0.000 0.431 16 S N -0.602 115.001 115.700 -0.161 0.000 2.387 16 S HA -0.200 4.270 4.470 -0.000 0.000 0.226 16 S C 2.036 176.498 174.600 -0.230 0.000 1.026 16 S CA 0.762 58.865 58.200 -0.161 0.000 0.972 16 S CB -0.274 62.852 63.200 -0.124 0.000 0.814 16 S HN 0.232 nan 8.310 nan 0.000 0.477 17 R N 1.577 121.840 120.500 -0.395 0.000 2.070 17 R HA 0.052 4.392 4.340 -0.000 0.000 0.233 17 R C 2.142 178.293 176.300 -0.248 0.000 1.137 17 R CA 1.970 57.824 56.100 -0.409 0.000 0.945 17 R CB -1.310 28.568 30.300 -0.703 0.000 0.845 17 R HN 0.349 nan 8.270 nan 0.000 0.430 18 V N 0.169 119.951 119.914 -0.221 0.000 2.358 18 V HA -0.094 4.026 4.120 -0.000 0.000 0.246 18 V C 2.284 178.265 176.094 -0.188 0.000 1.047 18 V CA 1.988 64.176 62.300 -0.186 0.000 1.035 18 V CB -1.130 30.611 31.823 -0.137 0.000 0.658 18 V HN 0.651 nan 8.190 nan 0.000 0.452 19 G N 0.096 108.811 108.800 -0.141 0.000 2.440 19 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.218 19 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.218 19 G C 0.967 175.796 174.900 -0.117 0.000 1.154 19 G CA 0.854 45.888 45.100 -0.110 0.000 0.767 19 G HN 0.666 nan 8.290 nan 0.000 0.552 23 L N 2.290 123.468 121.223 -0.076 0.000 2.042 23 L HA 0.054 4.394 4.340 -0.000 0.000 0.210 23 L C 2.144 179.009 176.870 -0.010 0.000 1.076 23 L CA 3.164 57.995 54.840 -0.015 0.000 0.749 23 L CB -0.960 41.089 42.059 -0.015 0.000 0.893 23 L HN 0.370 nan 8.230 nan 0.000 0.432 24 G N -1.119 107.667 108.800 -0.023 0.000 2.421 24 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 24 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 24 G C 1.597 176.514 174.900 0.027 0.000 1.171 24 G CA 0.858 45.960 45.100 0.004 0.000 0.775 24 G HN 0.659 nan 8.290 nan 0.000 0.543 25 A N 0.104 122.955 122.820 0.052 0.000 1.877 25 A HA 0.070 4.390 4.320 -0.000 0.000 0.216 25 A C 2.608 180.224 177.584 0.054 0.000 1.186 25 A CA 1.879 53.984 52.037 0.112 0.000 0.620 25 A CB -0.696 18.482 19.000 0.298 0.000 0.822 25 A HN 0.266 nan 8.150 nan 0.000 0.443 26 V N 0.972 120.904 119.914 0.030 0.000 2.407 26 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 26 V C 2.326 178.392 176.094 -0.047 0.000 1.055 26 V CA 2.085 64.368 62.300 -0.029 0.000 1.049 26 V CB -0.990 30.823 31.823 -0.017 0.000 0.662 26 V HN 0.539 nan 8.190 nan 0.000 0.455 27 N N 0.296 118.986 118.700 -0.016 0.000 2.120 27 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 27 N C 1.850 177.350 175.510 -0.017 0.000 1.024 27 N CA 1.326 54.367 53.050 -0.015 0.000 0.852 27 N CB -0.262 38.226 38.487 0.001 0.000 1.003 27 N HN 0.504 nan 8.380 nan 0.000 0.424 28 K N 0.688 121.085 120.400 -0.005 0.000 2.032 28 K HA -0.026 4.294 4.320 -0.000 0.000 0.209 28 K C 1.988 178.577 176.600 -0.019 0.000 1.048 28 K CA 1.246 57.530 56.287 -0.004 0.000 0.927 28 K CB -0.161 32.345 32.500 0.010 0.000 0.712 28 K HN 0.130 nan 8.250 nan 0.000 0.441 29 A N 1.186 123.987 122.820 -0.031 0.000 1.972 29 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 29 A C 1.959 179.499 177.584 -0.074 0.000 1.169 29 A CA 1.188 53.193 52.037 -0.053 0.000 0.635 29 A CB -0.437 18.519 19.000 -0.074 0.000 0.810 29 A HN 0.188 nan 8.150 nan 0.000 0.446 30 L N -0.488 120.685 121.223 -0.083 0.000 2.554 30 L HA -0.035 4.305 4.340 -0.000 0.000 0.226 30 L C 2.131 178.975 176.870 -0.044 0.000 1.137 30 L CA -0.092 54.694 54.840 -0.089 0.000 0.863 30 L CB -0.189 41.805 42.059 -0.108 0.000 0.985 30 L HN 0.198 nan 8.230 nan 0.000 0.451 31 V N 1.063 120.959 119.914 -0.031 0.000 2.252 31 V HA -0.229 3.891 4.120 -0.000 0.000 0.249 31 V C 0.020 176.106 176.094 -0.013 0.000 1.056 31 V CA 2.212 64.503 62.300 -0.016 0.000 1.022 31 V CB -1.564 30.252 31.823 -0.011 0.000 0.641 31 V HN 0.404 nan 8.190 nan 0.000 0.445 32 P HA -0.122 nan 4.420 nan 0.000 0.219 32 P C 1.767 179.062 177.300 -0.009 0.000 1.146 32 P CA 1.518 64.611 63.100 -0.012 0.000 0.808 32 P CB -0.158 31.533 31.700 -0.015 0.000 0.779 33 T N -2.297 112.248 114.554 -0.014 0.000 2.995 33 T HA 0.130 4.480 4.350 -0.000 0.000 0.269 33 T C 1.502 176.206 174.700 0.006 0.000 1.091 33 T CA 1.398 63.494 62.100 -0.007 0.000 1.128 33 T CB -0.863 67.993 68.868 -0.019 0.000 0.891 33 T HN 0.285 nan 8.240 nan 0.000 0.492 34 G N 0.391 109.193 108.800 0.004 0.000 2.199 34 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.254 34 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.254 34 G C 0.084 174.996 174.900 0.020 0.000 0.982 34 G CA 0.378 45.485 45.100 0.011 0.000 0.632 34 G HN 0.543 nan 8.290 nan 0.000 0.529 35 L N -0.615 120.623 121.223 0.025 0.000 2.400 35 L HA 0.844 5.184 4.340 -0.000 0.000 0.264 35 L C 1.044 177.935 176.870 0.035 0.000 1.061 35 L CA -1.150 53.719 54.840 0.048 0.000 0.799 35 L CB 1.077 43.193 42.059 0.094 0.000 1.240 35 L HN 0.118 nan 8.230 nan 0.000 0.461 36 R N -0.749 119.784 120.500 0.055 0.000 2.943 36 R HA 0.396 4.735 4.340 -0.000 0.000 0.246 36 R C 0.810 177.163 176.300 0.088 0.000 1.201 36 R CA -0.813 55.315 56.100 0.047 0.000 1.056 36 R CB 1.497 31.821 30.300 0.040 0.000 1.243 36 R HN 0.299 nan 8.270 nan 0.000 0.498 37 V N 1.292 121.253 119.914 0.078 0.000 2.392 37 V HA -0.256 3.864 4.120 -0.000 0.000 0.249 37 V C 2.135 178.329 176.094 0.166 0.000 1.059 37 V CA 1.884 64.265 62.300 0.136 0.000 1.051 37 V CB -0.489 31.393 31.823 0.098 0.000 0.658 37 V HN 0.575 nan 8.190 nan 0.000 0.455 38 R N 0.473 121.033 120.500 0.101 0.000 2.066 38 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 38 R C 2.633 178.974 176.300 0.068 0.000 1.131 38 R CA 1.711 57.856 56.100 0.074 0.000 0.955 38 R CB -0.541 29.788 30.300 0.048 0.000 0.851 38 R HN 0.706 nan 8.270 nan 0.000 0.432 39 S N 0.350 116.096 115.700 0.076 0.000 2.368 39 S HA -0.235 4.235 4.470 -0.000 0.000 0.225 39 S C 1.968 176.617 174.600 0.081 0.000 1.030 39 S CA 1.103 59.342 58.200 0.064 0.000 0.999 39 S CB -0.851 62.386 63.200 0.061 0.000 0.844 39 S HN 0.478 nan 8.310 nan 0.000 0.459 40 Y N 2.791 123.096 120.300 0.008 0.000 2.151 40 Y HA -0.230 4.320 4.550 -0.000 0.000 0.284 40 Y C 2.471 178.378 175.900 0.011 0.000 1.166 40 Y CA 1.777 59.882 58.100 0.008 0.000 1.163 40 Y CB -0.691 37.773 38.460 0.007 0.000 0.974 40 Y HN 0.274 nan 8.280 nan 0.000 0.511 41 S N -0.281 115.350 115.700 -0.114 0.000 2.370 41 S HA -0.217 4.253 4.470 -0.000 0.000 0.226 41 S C 1.977 176.469 174.600 -0.181 0.000 1.033 41 S CA 1.577 59.661 58.200 -0.194 0.000 1.011 41 S CB -0.688 62.502 63.200 -0.018 0.000 0.852 41 S HN 0.385 nan 8.310 nan 0.000 0.457 42 V N 1.696 121.552 119.914 -0.097 0.000 2.358 42 V HA -0.109 4.011 4.120 -0.000 0.000 0.246 42 V C 2.229 178.265 176.094 -0.097 0.000 1.047 42 V CA 1.321 63.578 62.300 -0.072 0.000 1.035 42 V CB -0.710 31.094 31.823 -0.031 0.000 0.658 42 V HN 0.342 nan 8.190 nan 0.000 0.452 43 L N 0.157 121.311 121.223 -0.114 0.000 2.046 43 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 43 L C 2.385 179.159 176.870 -0.160 0.000 1.077 43 L CA 1.809 56.586 54.840 -0.106 0.000 0.747 43 L CB -0.603 41.419 42.059 -0.061 0.000 0.896 43 L HN 0.128 nan 8.230 nan 0.000 0.432 44 V N -0.309 119.423 119.914 -0.303 0.000 2.287 44 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 44 V C 2.596 178.592 176.094 -0.163 0.000 1.053 44 V CA 2.055 64.182 62.300 -0.289 0.000 1.027 44 V CB -0.572 30.977 31.823 -0.457 0.000 0.646 44 V HN 0.447 nan 8.190 nan 0.000 0.447 45 L N -0.027 121.110 121.223 -0.143 0.000 2.079 45 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 45 L C 2.674 179.500 176.870 -0.073 0.000 1.081 45 L CA 1.573 56.356 54.840 -0.095 0.000 0.752 45 L CB -0.805 41.209 42.059 -0.076 0.000 0.896 45 L HN 0.388 nan 8.230 nan 0.000 0.433 46 A N -0.989 121.788 122.820 -0.071 0.000 1.897 46 A HA -0.179 4.141 4.320 -0.000 0.000 0.215 46 A C 2.310 179.867 177.584 -0.046 0.000 1.181 46 A CA 1.546 53.553 52.037 -0.050 0.000 0.620 46 A CB -0.964 18.011 19.000 -0.042 0.000 0.821 46 A HN 0.531 nan 8.150 nan 0.000 0.443 47 C N -0.333 118.935 119.300 -0.054 0.000 2.448 47 C HA 0.003 4.463 4.460 -0.000 0.000 0.280 47 C C 2.444 177.410 174.990 -0.041 0.000 1.398 47 C CA 0.577 59.570 59.018 -0.042 0.000 1.774 47 C CB -1.268 26.448 27.740 -0.040 0.000 1.888 47 C HN 0.647 nan 8.230 nan 0.000 0.519 48 E N 0.548 120.717 120.200 -0.052 0.000 2.033 48 E HA -0.169 4.180 4.350 -0.000 0.000 0.199 48 E C 0.562 177.138 176.600 -0.039 0.000 1.011 48 E CA 0.904 57.275 56.400 -0.049 0.000 0.815 48 E CB -0.113 29.551 29.700 -0.060 0.000 0.755 48 E HN 0.634 nan 8.360 nan 0.000 0.451 49 Q N -0.286 119.491 119.800 -0.038 0.000 2.294 49 Q HA 0.253 4.593 4.340 -0.000 0.000 0.257 49 Q C 0.462 176.446 176.000 -0.025 0.000 0.955 49 Q CA 0.035 55.819 55.803 -0.031 0.000 0.936 49 Q CB 1.468 30.187 28.738 -0.031 0.000 1.188 49 Q HN 0.201 nan 8.270 nan 0.000 0.420 50 A N 2.985 125.793 122.820 -0.021 0.000 2.139 50 A HA -0.193 4.127 4.320 -0.000 0.000 0.221 50 A C 0.613 178.188 177.584 -0.016 0.000 1.159 50 A CA 1.496 53.523 52.037 -0.017 0.000 0.662 50 A CB 0.081 19.073 19.000 -0.014 0.000 0.796 50 A HN 0.735 nan 8.150 nan 0.000 0.463 51 E N -2.070 118.119 120.200 -0.017 0.000 2.640 51 E HA 0.451 4.801 4.350 -0.000 0.000 0.360 51 E C -0.413 176.177 176.600 -0.017 0.000 1.014 51 E CA 0.308 56.699 56.400 -0.015 0.000 0.757 51 E CB 0.323 30.016 29.700 -0.012 0.000 1.565 51 E HN 1.020 nan 8.360 nan 0.000 0.381 52 G N 0.559 109.348 108.800 -0.019 0.000 2.539 52 G HA2 0.205 4.165 3.960 -0.000 0.000 0.686 52 G HA3 0.205 4.165 3.960 -0.000 0.000 0.686 52 G C -1.624 173.262 174.900 -0.023 0.000 1.258 52 G CA -0.432 44.657 45.100 -0.019 0.000 0.846 52 G HN 0.850 nan 8.290 nan 0.000 0.647 53 V N 2.093 121.993 119.914 -0.022 0.000 2.915 53 V HA 0.570 4.690 4.120 -0.000 0.000 0.282 53 V C 0.395 176.477 176.094 -0.020 0.000 1.445 53 V CA -0.106 62.179 62.300 -0.025 0.000 0.953 53 V CB 1.387 33.191 31.823 -0.032 0.000 1.140 53 V HN 1.641 nan 8.190 nan 0.000 0.440 54 N N 4.480 123.168 118.700 -0.019 0.000 2.255 54 N HA 0.125 4.865 4.740 -0.000 0.000 0.253 54 N C 0.404 175.906 175.510 -0.012 0.000 1.313 54 N CA -0.055 52.986 53.050 -0.014 0.000 0.912 54 N CB 0.861 39.341 38.487 -0.012 0.000 1.145 54 N HN 0.822 nan 8.380 nan 0.000 0.511 55 Q N -1.010 118.785 119.800 -0.008 0.000 2.481 55 Q HA 0.003 4.343 4.340 -0.000 0.000 0.219 55 Q C 2.562 178.561 176.000 -0.002 0.000 0.920 55 Q CA 0.243 56.043 55.803 -0.006 0.000 0.915 55 Q CB -0.031 28.705 28.738 -0.004 0.000 1.057 55 Q HN 0.689 nan 8.270 nan 0.000 0.581 56 R N 0.344 120.843 120.500 -0.001 0.000 2.189 56 R HA -0.001 4.339 4.340 -0.000 0.000 0.223 56 R C 1.901 178.203 176.300 0.004 0.000 1.092 56 R CA 1.511 57.612 56.100 0.002 0.000 0.989 56 R CB -1.516 28.786 30.300 0.002 0.000 0.876 56 R HN 0.490 nan 8.270 nan 0.000 0.457 57 G N -0.407 108.394 108.800 0.000 0.000 2.572 57 G HA2 0.070 4.030 3.960 -0.000 0.000 0.216 57 G HA3 0.070 4.030 3.960 -0.000 0.000 0.216 57 G C 1.506 176.409 174.900 0.005 0.000 1.133 57 G CA 0.795 45.896 45.100 0.002 0.000 0.791 57 G HN 0.370 nan 8.290 nan 0.000 0.538 58 V N 1.390 121.306 119.914 0.003 0.000 2.346 58 V HA -0.035 4.085 4.120 -0.000 0.000 0.244 58 V C 3.257 179.361 176.094 0.016 0.000 1.037 58 V CA 1.739 64.042 62.300 0.005 0.000 1.029 58 V CB -0.748 31.073 31.823 -0.003 0.000 0.663 58 V HN 0.395 nan 8.190 nan 0.000 0.454 59 A N 0.291 123.119 122.820 0.014 0.000 1.948 59 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 59 A C 2.385 179.984 177.584 0.026 0.000 1.177 59 A CA 2.383 54.431 52.037 0.017 0.000 0.636 59 A CB -0.752 18.256 19.000 0.013 0.000 0.815 59 A HN 0.583 nan 8.150 nan 0.000 0.449 60 A N -1.629 121.210 122.820 0.031 0.000 1.897 60 A HA 0.115 4.435 4.320 -0.000 0.000 0.215 60 A C 1.796 179.426 177.584 0.077 0.000 1.181 60 A CA 1.794 53.858 52.037 0.045 0.000 0.620 60 A CB -0.899 18.127 19.000 0.044 0.000 0.821 60 A HN 0.482 nan 8.150 nan 0.000 0.443 64 L N -0.835 120.398 121.223 0.016 0.000 2.171 64 L HA 0.774 5.114 4.340 -0.000 0.000 0.253 64 L C -0.881 175.996 176.870 0.011 0.000 1.054 64 L CA -1.266 53.582 54.840 0.013 0.000 0.927 64 L CB 1.609 43.677 42.059 0.014 0.000 1.513 64 L HN -0.134 nan 8.230 nan 0.000 0.471 65 D N -0.897 119.509 120.400 0.010 0.000 2.340 65 D HA 0.332 4.972 4.640 -0.000 0.000 0.240 65 D C -1.937 174.367 176.300 0.007 0.000 1.001 65 D CA -1.482 52.523 54.000 0.008 0.000 0.888 65 D CB 1.785 42.589 40.800 0.007 0.000 1.310 65 D HN 0.047 nan 8.370 nan 0.000 0.474 66 P HA -0.263 nan 4.420 nan 0.000 0.217 66 P C 1.474 178.777 177.300 0.005 0.000 1.158 66 P CA 1.707 64.810 63.100 0.005 0.000 0.887 66 P CB 0.215 31.918 31.700 0.004 0.000 0.792 67 S N -0.771 114.932 115.700 0.005 0.000 2.368 67 S HA -0.331 4.139 4.470 -0.000 0.000 0.226 67 S C 2.026 176.629 174.600 0.006 0.000 1.044 67 S CA 1.988 60.191 58.200 0.005 0.000 1.062 67 S CB -0.957 62.246 63.200 0.005 0.000 0.931 67 S HN 0.211 nan 8.310 nan 0.000 0.440 68 Q N 0.111 119.915 119.800 0.007 0.000 2.124 68 Q HA 0.005 4.345 4.340 -0.000 0.000 0.202 68 Q C 2.309 178.314 176.000 0.009 0.000 0.977 68 Q CA 1.738 57.546 55.803 0.009 0.000 0.850 68 Q CB -0.305 28.439 28.738 0.010 0.000 0.901 68 Q HN 0.648 nan 8.270 nan 0.000 0.429 69 I N -0.136 120.439 120.570 0.007 0.000 2.179 69 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 69 I C 2.214 178.334 176.117 0.004 0.000 1.088 69 I CA 0.831 62.134 61.300 0.006 0.000 1.357 69 I CB -0.520 37.483 38.000 0.004 0.000 1.051 69 I HN 0.042 nan 8.210 nan 0.000 0.409 70 V N 1.514 121.430 119.914 0.004 0.000 2.231 70 V HA -0.328 3.792 4.120 -0.000 0.000 0.250 70 V C 2.670 178.767 176.094 0.005 0.000 1.058 70 V CA 2.510 64.812 62.300 0.003 0.000 1.022 70 V CB -1.642 30.183 31.823 0.003 0.000 0.640 70 V HN 0.618 nan 8.190 nan 0.000 0.445 71 G N -0.733 108.070 108.800 0.006 0.000 2.469 71 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 71 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 71 G C 1.600 176.505 174.900 0.009 0.000 1.150 71 G CA 1.274 46.378 45.100 0.007 0.000 0.763 71 G HN 0.464 nan 8.290 nan 0.000 0.561 72 L N -0.149 121.079 121.223 0.009 0.000 2.017 72 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 72 L C 2.921 179.796 176.870 0.009 0.000 1.073 72 L CA 1.019 55.865 54.840 0.012 0.000 0.745 72 L CB -0.511 41.555 42.059 0.012 0.000 0.894 72 L HN 0.202 nan 8.230 nan 0.000 0.432 73 V N -0.437 119.480 119.914 0.004 0.000 2.515 73 V HA -0.261 3.859 4.120 -0.000 0.000 0.250 73 V C 2.014 178.110 176.094 0.003 0.000 1.058 73 V CA 1.985 64.285 62.300 0.001 0.000 1.064 73 V CB -0.315 31.506 31.823 -0.002 0.000 0.675 73 V HN 0.444 nan 8.190 nan 0.000 0.461 74 D N -0.049 120.354 120.400 0.004 0.000 2.117 74 D HA -0.158 4.482 4.640 -0.000 0.000 0.198 74 D C 2.164 178.468 176.300 0.007 0.000 0.982 74 D CA 1.645 55.648 54.000 0.005 0.000 0.828 74 D CB -0.098 40.705 40.800 0.005 0.000 0.967 74 D HN 0.655 nan 8.370 nan 0.000 0.464 75 E N 0.226 120.431 120.200 0.009 0.000 2.085 75 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 75 E C 2.360 178.967 176.600 0.012 0.000 0.994 75 E CA 0.565 56.972 56.400 0.012 0.000 0.801 75 E CB -0.011 29.698 29.700 0.015 0.000 0.743 75 E HN 0.285 nan 8.360 nan 0.000 0.453 76 L N 0.533 121.762 121.223 0.011 0.000 2.044 76 L HA -0.129 4.211 4.340 -0.000 0.000 0.205 76 L C 2.671 179.545 176.870 0.008 0.000 1.075 76 L CA 1.068 55.914 54.840 0.011 0.000 0.747 76 L CB -0.322 41.742 42.059 0.008 0.000 0.903 76 L HN 0.113 nan 8.230 nan 0.000 0.435 77 E N 0.589 120.792 120.200 0.005 0.000 2.110 77 E HA -0.292 4.058 4.350 -0.000 0.000 0.193 77 E C 2.035 178.638 176.600 0.004 0.000 0.988 77 E CA 1.176 57.578 56.400 0.003 0.000 0.804 77 E CB 0.073 29.774 29.700 0.002 0.000 0.745 77 E HN 0.426 nan 8.360 nan 0.000 0.458 78 E N 0.048 120.251 120.200 0.005 0.000 2.265 78 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 78 E C 1.565 178.168 176.600 0.006 0.000 0.996 78 E CA 0.718 57.121 56.400 0.006 0.000 0.832 78 E CB 0.160 29.864 29.700 0.006 0.000 0.756 78 E HN 0.177 nan 8.360 nan 0.000 0.491 79 R N -1.309 119.195 120.500 0.008 0.000 2.362 79 R HA 0.155 4.495 4.340 -0.000 0.000 0.227 79 R C 0.905 177.210 176.300 0.007 0.000 0.905 79 R CA 0.460 56.565 56.100 0.008 0.000 1.067 79 R CB 0.889 31.196 30.300 0.011 0.000 1.078 79 R HN 0.181 nan 8.270 nan 0.000 0.516 80 G N 1.562 110.366 108.800 0.006 0.000 2.176 80 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.252 80 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.252 80 G C 0.545 175.448 174.900 0.005 0.000 1.024 80 G CA 0.082 45.184 45.100 0.004 0.000 0.755 80 G HN 0.281 nan 8.290 nan 0.000 0.507 81 L N -1.118 120.109 121.223 0.006 0.000 2.375 81 L HA 0.329 4.669 4.340 -0.000 0.000 0.215 81 L C 1.337 178.208 176.870 0.002 0.000 1.108 81 L CA 1.074 55.918 54.840 0.007 0.000 0.830 81 L CB -0.067 42.000 42.059 0.013 0.000 0.959 81 L HN 0.523 nan 8.230 nan 0.000 0.457 82 V N -3.721 116.193 119.914 0.000 0.000 3.049 82 V HA 0.604 4.724 4.120 -0.000 0.000 0.309 82 V C -0.741 175.351 176.094 -0.003 0.000 1.148 82 V CA -0.795 61.503 62.300 -0.004 0.000 0.990 82 V CB 2.485 34.304 31.823 -0.007 0.000 1.039 82 V HN -0.280 nan 8.190 nan 0.000 0.430 83 V N 3.481 123.392 119.914 -0.005 0.000 2.376 83 V HA 0.541 4.661 4.120 -0.000 0.000 0.287 83 V C 0.474 176.565 176.094 -0.005 0.000 1.015 83 V CA -0.447 61.851 62.300 -0.004 0.000 0.834 83 V CB 1.163 32.984 31.823 -0.004 0.000 1.001 83 V HN 1.061 nan 8.190 nan 0.000 0.428 97 A N 2.434 125.246 122.820 -0.014 0.000 2.306 97 A HA 0.948 5.268 4.320 -0.000 0.000 0.330 97 A C 0.245 177.821 177.584 -0.013 0.000 1.146 97 A CA -0.220 51.808 52.037 -0.015 0.000 0.827 97 A CB 1.360 20.353 19.000 -0.012 0.000 1.178 97 A HN 0.659 nan 8.150 nan 0.000 0.490 98 A N 0.710 123.521 122.820 -0.015 0.000 2.304 98 A HA 0.656 4.976 4.320 -0.000 0.000 0.271 98 A C 0.789 178.369 177.584 -0.007 0.000 1.091 98 A CA 0.359 52.389 52.037 -0.012 0.000 0.812 98 A CB -0.071 18.920 19.000 -0.014 0.000 1.056 98 A HN 1.573 nan 8.150 nan 0.000 0.489 99 T N -1.575 112.977 114.554 -0.003 0.000 2.923 99 T HA 0.377 4.727 4.350 -0.000 0.000 0.281 99 T C 0.911 175.611 174.700 0.000 0.000 0.995 99 T CA 0.203 62.302 62.100 -0.001 0.000 0.985 99 T CB 1.074 69.942 68.868 0.000 0.000 1.114 99 T HN 0.707 nan 8.240 nan 0.000 0.548 100 E N 0.228 120.429 120.200 0.001 0.000 2.086 100 E HA -0.248 4.102 4.350 -0.000 0.000 0.200 100 E C 1.907 178.510 176.600 0.004 0.000 1.012 100 E CA 1.872 58.273 56.400 0.002 0.000 0.812 100 E CB 0.004 29.705 29.700 0.002 0.000 0.743 100 E HN 0.673 nan 8.360 nan 0.000 0.453 101 E N -0.415 119.788 120.200 0.005 0.000 2.017 101 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 101 E C 2.201 178.807 176.600 0.011 0.000 0.997 101 E CA 1.122 57.526 56.400 0.008 0.000 0.804 101 E CB -0.939 28.766 29.700 0.007 0.000 0.757 101 E HN 0.446 nan 8.360 nan 0.000 0.448 102 G N 1.988 110.794 108.800 0.009 0.000 2.574 102 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.220 102 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.220 102 G C 1.685 176.594 174.900 0.015 0.000 1.173 102 G CA 1.336 46.443 45.100 0.012 0.000 0.772 102 G HN 0.213 nan 8.290 nan 0.000 0.585 103 R N -0.162 120.343 120.500 0.009 0.000 2.120 103 R HA 0.021 4.361 4.340 -0.000 0.000 0.234 103 R C 2.806 179.116 176.300 0.017 0.000 1.123 103 R CA 1.027 57.133 56.100 0.010 0.000 0.975 103 R CB -0.238 30.064 30.300 0.004 0.000 0.866 103 R HN 0.329 nan 8.270 nan 0.000 0.446 104 R N 0.175 120.685 120.500 0.016 0.000 2.090 104 R HA -0.072 4.268 4.340 -0.000 0.000 0.228 104 R C 2.192 178.507 176.300 0.025 0.000 1.110 104 R CA 0.834 56.944 56.100 0.018 0.000 0.973 104 R CB -0.289 30.019 30.300 0.013 0.000 0.869 104 R HN 0.095 nan 8.270 nan 0.000 0.440 105 L N 1.134 122.375 121.223 0.030 0.000 2.109 105 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 105 L C 2.445 179.356 176.870 0.070 0.000 1.086 105 L CA 1.540 56.405 54.840 0.041 0.000 0.760 105 L CB -0.359 41.725 42.059 0.041 0.000 0.910 105 L HN -0.008 nan 8.230 nan 0.000 0.437 106 R N 0.009 120.554 120.500 0.075 0.000 2.081 106 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 106 R C 1.674 178.047 176.300 0.122 0.000 1.131 106 R CA 2.012 58.182 56.100 0.116 0.000 0.960 106 R CB -0.646 29.686 30.300 0.054 0.000 0.856 106 R HN 0.423 nan 8.270 nan 0.000 0.436 107 D N 0.556 120.997 120.400 0.068 0.000 2.144 107 D HA -0.148 4.492 4.640 -0.000 0.000 0.200 107 D C 1.541 177.866 176.300 0.041 0.000 0.978 107 D CA 1.066 55.098 54.000 0.052 0.000 0.833 107 D CB -0.418 40.401 40.800 0.031 0.000 0.961 107 D HN 0.287 nan 8.370 nan 0.000 0.470 108 D N 0.738 121.159 120.400 0.034 0.000 2.077 108 D HA -0.085 4.555 4.640 -0.000 0.000 0.196 108 D C 2.022 178.319 176.300 -0.004 0.000 0.986 108 D CA 1.660 55.667 54.000 0.013 0.000 0.829 108 D CB -0.224 40.583 40.800 0.012 0.000 0.983 108 D HN 0.050 nan 8.370 nan 0.000 0.453 109 A N 0.582 123.408 122.820 0.009 0.000 1.917 109 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 109 A C 2.153 179.653 177.584 -0.139 0.000 1.182 109 A CA 2.480 54.472 52.037 -0.074 0.000 0.633 109 A CB -0.681 18.312 19.000 -0.011 0.000 0.819 109 A HN 0.237 nan 8.150 nan 0.000 0.448 110 K N 0.172 120.580 120.400 0.014 0.000 2.032 110 K HA -0.076 4.244 4.320 -0.000 0.000 0.209 110 K C 2.034 178.609 176.600 -0.041 0.000 1.048 110 K CA 1.877 58.181 56.287 0.029 0.000 0.927 110 K CB -0.756 31.808 32.500 0.106 0.000 0.712 110 K HN 0.365 nan 8.250 nan 0.000 0.441 111 A N 0.796 123.601 122.820 -0.026 0.000 1.908 111 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 111 A C 2.156 179.702 177.584 -0.063 0.000 1.181 111 A CA 1.871 53.890 52.037 -0.031 0.000 0.627 111 A CB -0.482 18.508 19.000 -0.016 0.000 0.818 111 A HN 0.382 nan 8.150 nan 0.000 0.445 112 R N -0.836 119.609 120.500 -0.092 0.000 2.066 112 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 112 R C 2.047 178.242 176.300 -0.176 0.000 1.131 112 R CA 1.382 57.413 56.100 -0.115 0.000 0.955 112 R CB -0.610 29.619 30.300 -0.119 0.000 0.851 112 R HN 0.387 nan 8.270 nan 0.000 0.432 113 V N 1.778 121.529 119.914 -0.271 0.000 2.343 113 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 113 V C 1.554 177.365 176.094 -0.473 0.000 1.051 113 V CA 1.918 63.968 62.300 -0.417 0.000 1.036 113 V CB -0.452 31.073 31.823 -0.497 0.000 0.654 113 V HN 0.240 nan 8.190 nan 0.000 0.451 114 D N 0.396 120.650 120.400 -0.244 0.000 2.117 114 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 114 D C 2.236 178.521 176.300 -0.026 0.000 0.987 114 D CA 1.599 55.539 54.000 -0.100 0.000 0.829 114 D CB -0.350 40.443 40.800 -0.012 0.000 0.961 114 D HN 0.432 nan 8.370 nan 0.000 0.460 115 A N 1.021 123.815 122.820 -0.042 0.000 1.902 115 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 115 A C 2.314 179.917 177.584 0.032 0.000 1.181 115 A CA 2.303 54.340 52.037 -0.000 0.000 0.623 115 A CB -0.770 18.219 19.000 -0.018 0.000 0.818 115 A HN 0.237 nan 8.150 nan 0.000 0.443 116 A N -0.853 121.962 122.820 -0.008 0.000 1.858 116 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 116 A C 2.034 179.784 177.584 0.278 0.000 1.190 116 A CA 1.840 53.925 52.037 0.081 0.000 0.617 116 A CB -0.992 18.011 19.000 0.005 0.000 0.827 116 A HN 0.611 nan 8.150 nan 0.000 0.443 117 H N -0.329 118.865 119.070 0.207 0.000 2.353 117 H HA -0.116 4.440 4.556 -0.000 0.000 0.298 117 H C 2.404 177.974 175.328 0.403 0.000 1.103 117 H CA 1.040 57.295 56.048 0.345 0.000 1.293 117 H CB -1.110 28.798 29.762 0.243 0.000 1.372 117 H HN 0.480 nan 8.280 nan 0.000 0.501 118 G N 0.575 109.588 108.800 0.356 0.000 2.442 118 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.219 118 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.219 118 G C 1.858 176.854 174.900 0.160 0.000 1.141 118 G CA 0.521 45.764 45.100 0.240 0.000 0.763 118 G HN 0.348 nan 8.290 nan 0.000 0.554 119 R N -1.169 119.396 120.500 0.109 0.000 2.200 119 R HA -0.064 4.276 4.340 -0.000 0.000 0.234 119 R C 1.991 178.146 176.300 -0.241 0.000 1.127 119 R CA 1.198 57.249 56.100 -0.081 0.000 0.989 119 R CB -0.231 29.977 30.300 -0.152 0.000 0.869 119 R HN 0.548 nan 8.270 nan 0.000 0.459 120 Y N -2.382 117.881 120.300 -0.061 0.000 2.500 120 Y HA 0.095 4.645 4.550 -0.000 0.000 0.284 120 Y C 1.364 177.021 175.900 -0.406 0.000 1.118 120 Y CA 0.505 58.428 58.100 -0.294 0.000 1.241 120 Y CB 0.280 38.445 38.460 -0.492 0.000 1.171 120 Y HN -0.095 nan 8.280 nan 0.000 0.540 121 F N -0.293 119.755 119.950 0.164 0.000 2.678 121 F HA 0.141 4.668 4.527 -0.000 0.000 0.291 121 F C 0.928 176.763 175.800 0.057 0.000 1.123 121 F CA -0.295 57.761 58.000 0.094 0.000 1.395 121 F CB 0.087 39.133 39.000 0.076 0.000 1.121 121 F HN -0.232 nan 8.300 nan 0.000 0.592 122 E N 0.521 120.834 120.200 0.189 0.000 2.529 122 E HA 0.298 4.648 4.350 -0.000 0.000 0.259 122 E C 1.125 177.766 176.600 0.068 0.000 0.966 122 E CA 1.158 57.624 56.400 0.109 0.000 0.937 122 E CB 0.315 30.055 29.700 0.068 0.000 0.923 122 E HN 0.429 nan 8.360 nan 0.000 0.468 123 G N 4.002 112.839 108.800 0.062 0.000 2.254 123 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.225 123 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.225 123 G C 0.295 175.227 174.900 0.054 0.000 1.003 123 G CA 0.006 45.131 45.100 0.042 0.000 0.622 123 G HN 0.528 nan 8.290 nan 0.000 0.507 124 I N 3.155 123.778 120.570 0.087 0.000 2.371 124 I HA 0.318 4.488 4.170 -0.000 0.000 0.290 124 I C -1.841 174.328 176.117 0.087 0.000 1.028 124 I CA -2.048 59.311 61.300 0.098 0.000 1.345 124 I CB 1.193 39.290 38.000 0.161 0.000 1.407 124 I HN -0.095 nan 8.210 nan 0.000 0.501 125 P HA 0.005 nan 4.420 nan 0.000 0.266 125 P C -0.042 177.285 177.300 0.044 0.000 1.195 125 P CA -0.008 63.119 63.100 0.046 0.000 0.768 125 P CB 0.618 32.339 31.700 0.034 0.000 0.838 126 D N 0.646 121.065 120.400 0.032 0.000 2.144 126 D HA -0.144 4.496 4.640 -0.000 0.000 0.199 126 D C 1.879 178.184 176.300 0.007 0.000 0.984 126 D CA 2.032 56.044 54.000 0.019 0.000 0.834 126 D CB -0.775 40.034 40.800 0.014 0.000 0.955 126 D HN 0.495 nan 8.370 nan 0.000 0.465 127 T N -1.375 113.185 114.554 0.011 0.000 2.759 127 T HA -0.131 4.219 4.350 -0.000 0.000 0.269 127 T C 2.156 176.860 174.700 0.007 0.000 1.042 127 T CA 1.190 63.293 62.100 0.006 0.000 1.140 127 T CB -0.735 68.138 68.868 0.009 0.000 0.864 127 T HN -0.008 nan 8.240 nan 0.000 0.455 128 V N 1.258 121.182 119.914 0.017 0.000 2.307 128 V HA -0.104 4.016 4.120 -0.000 0.000 0.245 128 V C 2.979 179.083 176.094 0.017 0.000 1.045 128 V CA 1.443 63.758 62.300 0.024 0.000 1.024 128 V CB -0.599 31.248 31.823 0.041 0.000 0.651 128 V HN 0.421 nan 8.190 nan 0.000 0.449 129 V N 0.538 120.459 119.914 0.011 0.000 2.343 129 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 129 V C 2.062 178.104 176.094 -0.086 0.000 1.051 129 V CA 2.432 64.704 62.300 -0.048 0.000 1.036 129 V CB -1.098 30.670 31.823 -0.093 0.000 0.654 129 V HN 0.616 nan 8.190 nan 0.000 0.451 130 N N -0.462 118.205 118.700 -0.056 0.000 2.166 130 N HA -0.175 4.565 4.740 -0.000 0.000 0.186 130 N C 1.325 176.813 175.510 -0.036 0.000 1.019 130 N CA 0.628 53.648 53.050 -0.050 0.000 0.856 130 N CB 0.018 38.488 38.487 -0.029 0.000 0.993 130 N HN 0.591 nan 8.380 nan 0.000 0.426 134 D N 0.304 120.695 120.400 -0.015 0.000 2.104 134 D HA -0.170 4.470 4.640 -0.000 0.000 0.194 134 D C 1.737 178.041 176.300 0.007 0.000 0.994 134 D CA 2.683 56.684 54.000 0.001 0.000 0.830 134 D CB 0.149 40.949 40.800 -0.001 0.000 0.959 134 D HN 0.409 nan 8.370 nan 0.000 0.452 135 T N -1.484 113.069 114.554 -0.001 0.000 2.857 135 T HA -0.091 4.259 4.350 -0.000 0.000 0.266 135 T C 2.238 176.934 174.700 -0.007 0.000 1.048 135 T CA 0.888 62.987 62.100 -0.001 0.000 1.139 135 T CB -0.615 68.252 68.868 -0.002 0.000 0.874 135 T HN 0.205 nan 8.240 nan 0.000 0.455 136 L N 0.511 121.726 121.223 -0.013 0.000 2.042 136 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 136 L C 3.217 180.075 176.870 -0.021 0.000 1.076 136 L CA 1.770 56.594 54.840 -0.027 0.000 0.749 136 L CB -0.675 41.365 42.059 -0.031 0.000 0.893 136 L HN 0.374 nan 8.230 nan 0.000 0.432 137 Q N -0.291 119.525 119.800 0.028 0.000 2.084 137 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 137 Q C 2.466 178.519 176.000 0.087 0.000 0.978 137 Q CA 2.003 57.871 55.803 0.108 0.000 0.844 137 Q CB -0.169 28.644 28.738 0.126 0.000 0.898 137 Q HN 0.629 nan 8.270 nan 0.000 0.426 138 S N 0.199 115.925 115.700 0.043 0.000 2.399 138 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 138 S C 1.880 176.482 174.600 0.003 0.000 1.022 138 S CA 0.927 59.147 58.200 0.033 0.000 0.983 138 S CB -0.371 62.840 63.200 0.018 0.000 0.803 138 S HN 0.299 nan 8.310 nan 0.000 0.480 139 I N 1.877 122.428 120.570 -0.031 0.000 2.277 139 I HA 0.026 4.196 4.170 -0.000 0.000 0.243 139 I C 3.069 179.102 176.117 -0.140 0.000 1.094 139 I CA 0.952 62.212 61.300 -0.066 0.000 1.393 139 I CB -0.610 37.351 38.000 -0.065 0.000 1.078 139 I HN 0.405 nan 8.210 nan 0.000 0.417 140 A N 0.825 123.499 122.820 -0.242 0.000 1.898 140 A HA -0.036 4.283 4.320 -0.000 0.000 0.216 140 A C 0.817 177.957 177.584 -0.741 0.000 1.181 140 A CA 1.225 52.922 52.037 -0.567 0.000 0.620 140 A CB -0.488 18.029 19.000 -0.805 0.000 0.819 140 A HN 0.396 nan 8.150 nan 0.000 0.442 141 F N 0.198 120.142 119.950 -0.010 0.000 2.686 141 F HA 0.388 4.915 4.527 -0.000 0.000 0.365 141 F C -2.404 173.391 175.800 -0.008 0.000 1.196 141 F CA -2.210 55.785 58.000 -0.009 0.000 1.198 141 F CB 0.799 39.793 39.000 -0.011 0.000 1.454 141 F HN -0.015 nan 8.300 nan 0.000 0.539 142 P HA 0.000 nan 4.420 nan 0.000 0.216 142 P CA 0.000 63.139 63.100 0.065 0.000 0.800 142 P CB 0.000 31.720 31.700 0.034 0.000 0.726