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 2gwo_1_C DATA FIRST_RESID 25 DATA SEQUENCE PPTLASLQRL LWVRQAATLN HIDEVWPSLF LGDAYAARDK SKLIQLGITH DATA SEQUENCE VVNAAAGKFQ VDTGAKFYRG MSLEYYGIEA DDNPFFDLSV YFLPVARYIR DATA SEQUENCE AALSVPQGRV LVHCAMGVSR SATLVLAFLM ICENMTLVEA IQTVQAHRNI DATA SEQUENCE CPNSGFLRQL QVLDNRLGRE TGRF 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 25 P HA 0.000 nan 4.420 nan 0.000 0.216 25 P C 0.000 177.280 177.300 -0.034 0.000 1.155 25 P CA 0.000 63.086 63.100 -0.023 0.000 0.800 25 P CB 0.000 31.645 31.700 -0.091 0.000 0.726 26 P HA 0.490 nan 4.420 nan 0.000 0.287 26 P C -0.428 176.843 177.300 -0.048 0.000 1.270 26 P CA -0.179 62.898 63.100 -0.039 0.000 0.844 26 P CB 1.597 33.276 31.700 -0.036 0.000 1.068 27 T N -1.521 112.999 114.554 -0.058 0.000 2.912 27 T HA 0.307 4.656 4.350 -0.001 0.000 0.280 27 T C 1.480 176.134 174.700 -0.078 0.000 0.989 27 T CA -0.878 61.184 62.100 -0.062 0.000 0.995 27 T CB 0.654 69.486 68.868 -0.060 0.000 1.077 27 T HN 0.249 nan 8.240 nan 0.000 0.531 28 L N 0.809 121.987 121.223 -0.075 0.000 2.083 28 L HA 0.001 4.340 4.340 -0.001 0.000 0.209 28 L C 3.150 179.927 176.870 -0.154 0.000 1.083 28 L CA 1.471 56.253 54.840 -0.097 0.000 0.752 28 L CB -0.955 41.064 42.059 -0.067 0.000 0.899 28 L HN 0.955 nan 8.230 nan 0.000 0.433 29 A N -0.441 122.303 122.820 -0.127 0.000 1.877 29 A HA -0.196 4.123 4.320 -0.001 0.000 0.216 29 A C 2.507 179.981 177.584 -0.183 0.000 1.186 29 A CA 2.145 54.092 52.037 -0.149 0.000 0.620 29 A CB -0.631 18.317 19.000 -0.087 0.000 0.822 29 A HN 0.381 nan 8.150 nan 0.000 0.443 30 S N -0.019 115.599 115.700 -0.136 0.000 2.368 30 S HA -0.084 4.385 4.470 -0.001 0.000 0.225 30 S C 1.839 176.340 174.600 -0.166 0.000 1.030 30 S CA 1.418 59.542 58.200 -0.126 0.000 0.999 30 S CB -0.480 62.669 63.200 -0.086 0.000 0.844 30 S HN 0.483 nan 8.310 nan 0.000 0.459 31 L N 1.355 122.473 121.223 -0.175 0.000 2.046 31 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 31 L C 2.773 179.447 176.870 -0.327 0.000 1.077 31 L CA 1.315 56.041 54.840 -0.189 0.000 0.747 31 L CB -0.585 41.389 42.059 -0.141 0.000 0.896 31 L HN 0.375 nan 8.230 nan 0.000 0.432 32 Q N -0.867 118.621 119.800 -0.519 0.000 2.119 32 Q HA -0.187 4.152 4.340 -0.001 0.000 0.201 32 Q C 2.358 177.735 176.000 -1.039 0.000 0.972 32 Q CA 0.865 55.995 55.803 -1.122 0.000 0.847 32 Q CB -0.147 27.677 28.738 -1.524 0.000 0.903 32 Q HN 0.311 nan 8.270 nan 0.000 0.433 33 R N 0.934 121.113 120.500 -0.536 0.000 2.073 33 R HA -0.143 4.196 4.340 -0.001 0.000 0.234 33 R C 2.262 178.469 176.300 -0.156 0.000 1.134 33 R CA 1.047 56.997 56.100 -0.250 0.000 0.952 33 R CB -0.608 29.604 30.300 -0.146 0.000 0.850 33 R HN 0.260 nan 8.270 nan 0.000 0.433 34 L N 1.185 122.311 121.223 -0.162 0.000 2.079 34 L HA -0.148 4.191 4.340 -0.001 0.000 0.210 34 L C 2.143 178.981 176.870 -0.054 0.000 1.081 34 L CA 1.638 56.426 54.840 -0.087 0.000 0.752 34 L CB -0.398 41.611 42.059 -0.083 0.000 0.896 34 L HN 0.162 nan 8.230 nan 0.000 0.433 35 L N -2.299 118.857 121.223 -0.111 0.000 2.131 35 L HA -0.116 4.223 4.340 -0.001 0.000 0.206 35 L C 1.556 178.560 176.870 0.223 0.000 1.087 35 L CA 0.397 55.248 54.840 0.018 0.000 0.767 35 L CB -0.517 41.538 42.059 -0.006 0.000 0.917 35 L HN 0.381 nan 8.230 nan 0.000 0.441 36 W N -1.421 119.883 121.300 0.007 0.000 3.353 36 W HA 0.264 4.923 4.660 -0.001 0.000 0.304 36 W C 1.200 177.722 176.519 0.004 0.000 1.273 36 W CA -0.086 57.263 57.345 0.005 0.000 1.773 36 W CB -0.548 28.914 29.460 0.003 0.000 1.095 36 W HN -0.077 nan 8.180 nan 0.000 0.676 37 V N -0.818 119.207 119.914 0.185 0.000 3.332 37 V HA 0.094 4.213 4.120 -0.001 0.000 0.263 37 V C 1.629 177.765 176.094 0.070 0.000 1.562 37 V CA 0.060 62.427 62.300 0.112 0.000 1.040 37 V CB 0.304 32.177 31.823 0.084 0.000 0.857 37 V HN -0.229 nan 8.190 nan 0.000 0.428 38 R N 1.149 121.686 120.500 0.063 0.000 2.335 38 R HA 0.191 4.531 4.340 -0.001 0.000 0.223 38 R C 0.831 177.157 176.300 0.044 0.000 0.940 38 R CA 0.228 56.353 56.100 0.040 0.000 1.086 38 R CB -0.276 30.041 30.300 0.028 0.000 1.073 38 R HN 0.558 nan 8.270 nan 0.000 0.504 39 Q N -0.113 119.723 119.800 0.059 0.000 2.340 39 Q HA 0.349 4.688 4.340 -0.001 0.000 0.249 39 Q C -0.370 175.650 176.000 0.033 0.000 0.957 39 Q CA -0.033 55.801 55.803 0.052 0.000 0.882 39 Q CB 1.434 30.211 28.738 0.064 0.000 1.235 39 Q HN 0.271 nan 8.270 nan 0.000 0.439 40 A N 1.188 124.024 122.820 0.026 0.000 2.271 40 A HA 0.504 4.824 4.320 -0.001 0.000 0.288 40 A C 0.934 178.525 177.584 0.011 0.000 1.094 40 A CA 0.255 52.301 52.037 0.015 0.000 0.828 40 A CB 0.439 19.447 19.000 0.012 0.000 1.091 40 A HN 0.908 nan 8.150 nan 0.000 0.493 41 A N 0.037 122.860 122.820 0.005 0.000 1.978 41 A HA 0.209 4.528 4.320 -0.001 0.000 0.220 41 A C 1.347 178.928 177.584 -0.006 0.000 1.170 41 A CA 2.247 54.284 52.037 -0.000 0.000 0.636 41 A CB -0.856 18.143 19.000 -0.003 0.000 0.810 41 A HN 1.641 nan 8.150 nan 0.000 0.448 42 T N -4.345 110.204 114.554 -0.007 0.000 2.865 42 T HA 0.600 4.949 4.350 -0.001 0.000 0.294 42 T C -1.033 173.658 174.700 -0.015 0.000 1.119 42 T CA -0.700 61.389 62.100 -0.019 0.000 1.007 42 T CB 1.444 70.293 68.868 -0.031 0.000 1.225 42 T HN 0.578 nan 8.240 nan 0.000 0.515 43 L N 1.803 123.006 121.223 -0.034 0.000 2.381 43 L HA 0.608 4.947 4.340 -0.001 0.000 0.274 43 L C -0.771 176.052 176.870 -0.078 0.000 0.988 43 L CA -0.544 54.280 54.840 -0.026 0.000 0.824 43 L CB 1.609 43.662 42.059 -0.009 0.000 1.263 43 L HN 0.733 nan 8.230 nan 0.000 0.410 44 N N 2.373 121.045 118.700 -0.046 0.000 2.364 44 N HA 0.174 4.914 4.740 -0.001 0.000 0.264 44 N C 0.455 175.929 175.510 -0.060 0.000 1.263 44 N CA -0.222 52.775 53.050 -0.088 0.000 0.959 44 N CB 0.394 38.889 38.487 0.014 0.000 1.204 44 N HN 0.739 nan 8.380 nan 0.000 0.550 45 H N -0.593 118.502 119.070 0.043 0.000 2.502 45 H HA 0.320 4.875 4.556 -0.001 0.000 0.283 45 H C 0.196 175.597 175.328 0.122 0.000 1.015 45 H CA 0.460 56.554 56.048 0.076 0.000 1.298 45 H CB 0.666 30.491 29.762 0.105 0.000 1.411 45 H HN 0.342 nan 8.280 nan 0.000 0.556 46 I N 0.309 121.022 120.570 0.239 0.000 2.785 46 I HA 0.187 4.356 4.170 -0.001 0.000 0.293 46 I C -1.968 174.291 176.117 0.237 0.000 1.446 46 I CA -0.752 60.687 61.300 0.232 0.000 1.028 46 I CB 2.319 40.449 38.000 0.216 0.000 1.349 46 I HN -0.085 nan 8.210 nan 0.000 0.438 47 D N 5.325 125.882 120.400 0.262 0.000 2.661 47 D HA 0.233 4.872 4.640 -0.001 0.000 0.228 47 D C -1.531 174.861 176.300 0.154 0.000 1.183 47 D CA -0.378 53.756 54.000 0.223 0.000 0.844 47 D CB 2.606 43.506 40.800 0.167 0.000 1.555 47 D HN 0.533 nan 8.370 nan 0.000 0.453 48 E N 1.038 121.205 120.200 -0.054 0.000 2.105 48 E HA 0.244 4.593 4.350 -0.001 0.000 0.285 48 E C 0.814 177.146 176.600 -0.447 0.000 1.055 48 E CA -0.376 55.697 56.400 -0.545 0.000 0.843 48 E CB 0.929 30.206 29.700 -0.706 0.000 1.067 48 E HN 0.289 nan 8.360 nan 0.000 0.398 49 V N 3.281 123.008 119.914 -0.312 0.000 3.660 49 V HA 0.356 4.475 4.120 -0.001 0.000 0.276 49 V C 0.203 176.251 176.094 -0.076 0.000 1.317 49 V CA -0.440 61.728 62.300 -0.220 0.000 1.097 49 V CB -0.228 31.612 31.823 0.029 0.000 0.863 49 V HN 0.634 nan 8.190 nan 0.000 0.438 50 W N 0.583 121.676 121.300 -0.344 0.000 3.363 50 W HA 0.421 5.081 4.660 -0.001 0.000 0.306 50 W C -3.289 173.077 176.519 -0.256 0.000 1.253 50 W CA -1.996 55.226 57.345 -0.204 0.000 1.195 50 W CB 1.885 31.315 29.460 -0.050 0.000 1.366 50 W HN -0.093 nan 8.180 nan 0.000 0.551 51 P HA -0.043 nan 4.420 nan 0.000 0.253 51 P C 0.174 177.302 177.300 -0.287 0.000 1.159 51 P CA 1.980 64.786 63.100 -0.490 0.000 0.779 51 P CB 0.297 31.642 31.700 -0.592 0.000 0.745 52 S N 0.532 116.078 115.700 -0.258 0.000 3.361 52 S HA -0.179 4.290 4.470 -0.001 0.000 0.288 52 S C 0.103 174.673 174.600 -0.049 0.000 1.269 52 S CA 0.443 58.595 58.200 -0.081 0.000 0.976 52 S CB -1.766 61.439 63.200 0.008 0.000 1.162 52 S HN 0.523 nan 8.310 nan 0.000 0.643 53 L N 1.573 122.658 121.223 -0.230 0.000 2.345 53 L HA 0.591 4.931 4.340 -0.001 0.000 0.274 53 L C -1.044 175.691 176.870 -0.225 0.000 0.999 53 L CA -0.505 54.285 54.840 -0.084 0.000 0.849 53 L CB 0.734 42.817 42.059 0.040 0.000 1.220 53 L HN 0.124 nan 8.230 nan 0.000 0.422 54 F N 4.260 124.226 119.950 0.027 0.000 2.450 54 F HA 0.508 5.035 4.527 -0.001 0.000 0.332 54 F C 0.001 175.833 175.800 0.052 0.000 1.093 54 F CA -0.604 57.422 58.000 0.042 0.000 1.003 54 F CB 1.671 40.702 39.000 0.052 0.000 1.151 54 F HN 0.197 nan 8.300 nan 0.000 0.474 55 L N 1.939 123.305 121.223 0.238 0.000 2.333 55 L HA 0.846 5.185 4.340 -0.001 0.000 0.280 55 L C -0.028 176.966 176.870 0.205 0.000 1.004 55 L CA -0.223 54.723 54.840 0.177 0.000 0.820 55 L CB 1.545 43.679 42.059 0.125 0.000 1.247 55 L HN 0.847 nan 8.230 nan 0.000 0.416 56 G N 1.713 110.637 108.800 0.207 0.000 2.687 56 G HA2 0.496 4.456 3.960 -0.001 0.000 0.291 56 G HA3 0.496 4.456 3.960 -0.001 0.000 0.291 56 G C -1.853 173.177 174.900 0.218 0.000 1.420 56 G CA -0.481 44.745 45.100 0.209 0.000 0.796 56 G HN 0.544 nan 8.290 nan 0.000 0.485 57 D N -1.238 119.282 120.400 0.201 0.000 2.564 57 D HA 0.579 5.218 4.640 -0.001 0.000 0.273 57 D C 1.515 177.871 176.300 0.093 0.000 1.192 57 D CA 0.119 54.232 54.000 0.188 0.000 1.080 57 D CB 0.914 41.839 40.800 0.208 0.000 1.160 57 D HN 0.580 nan 8.370 nan 0.000 0.607 58 A N -1.090 121.780 122.820 0.082 0.000 1.972 58 A HA -0.161 4.158 4.320 -0.001 0.000 0.219 58 A C 2.004 179.515 177.584 -0.121 0.000 1.169 58 A CA 1.382 53.386 52.037 -0.056 0.000 0.635 58 A CB -1.362 17.641 19.000 0.006 0.000 0.810 58 A HN 0.628 nan 8.150 nan 0.000 0.446 59 Y N 0.591 120.793 120.300 -0.163 0.000 2.145 59 Y HA -0.092 4.458 4.550 -0.001 0.000 0.286 59 Y C 2.628 178.383 175.900 -0.242 0.000 1.145 59 Y CA 1.340 59.280 58.100 -0.267 0.000 1.148 59 Y CB -0.479 37.658 38.460 -0.539 0.000 0.981 59 Y HN 0.303 nan 8.280 nan 0.000 0.507 60 A N 0.447 123.274 122.820 0.012 0.000 1.902 60 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 60 A C 2.382 179.901 177.584 -0.108 0.000 1.181 60 A CA 1.818 53.859 52.037 0.008 0.000 0.623 60 A CB -1.477 17.588 19.000 0.109 0.000 0.818 60 A HN 0.602 nan 8.150 nan 0.000 0.443 61 A N -0.523 122.156 122.820 -0.236 0.000 2.019 61 A HA -0.107 4.212 4.320 -0.001 0.000 0.219 61 A C 2.169 179.680 177.584 -0.121 0.000 1.164 61 A CA 1.416 53.280 52.037 -0.289 0.000 0.644 61 A CB -0.328 18.105 19.000 -0.946 0.000 0.805 61 A HN 0.539 nan 8.150 nan 0.000 0.449 62 R N -0.728 119.621 120.500 -0.252 0.000 2.300 62 R HA 0.030 4.370 4.340 -0.001 0.000 0.199 62 R C -0.115 176.167 176.300 -0.031 0.000 0.920 62 R CA 0.302 56.292 56.100 -0.183 0.000 1.046 62 R CB 0.132 30.234 30.300 -0.330 0.000 0.984 62 R HN 0.288 nan 8.270 nan 0.000 0.493 63 D N 1.680 121.986 120.400 -0.157 0.000 2.608 63 D HA 0.030 4.670 4.640 -0.001 0.000 0.224 63 D C 0.490 176.783 176.300 -0.013 0.000 1.123 63 D CA 0.155 54.060 54.000 -0.158 0.000 1.030 63 D CB 0.253 40.914 40.800 -0.231 0.000 1.093 63 D HN 0.004 nan 8.370 nan 0.000 0.497 64 K N 0.182 120.611 120.400 0.048 0.000 2.077 64 K HA -0.233 4.086 4.320 -0.001 0.000 0.213 64 K C 1.918 178.526 176.600 0.013 0.000 1.051 64 K CA 1.400 57.725 56.287 0.063 0.000 0.929 64 K CB -0.213 32.281 32.500 -0.010 0.000 0.715 64 K HN 0.190 nan 8.250 nan 0.000 0.451 65 S N 1.112 116.804 115.700 -0.013 0.000 2.368 65 S HA -0.261 4.208 4.470 -0.001 0.000 0.226 65 S C 2.020 176.615 174.600 -0.009 0.000 1.044 65 S CA 2.078 60.270 58.200 -0.013 0.000 1.062 65 S CB -0.171 63.021 63.200 -0.013 0.000 0.931 65 S HN 0.200 nan 8.310 nan 0.000 0.440 66 K N 0.592 120.987 120.400 -0.008 0.000 2.026 66 K HA 0.032 4.351 4.320 -0.001 0.000 0.208 66 K C 1.917 178.489 176.600 -0.048 0.000 1.048 66 K CA 1.333 57.612 56.287 -0.013 0.000 0.929 66 K CB -0.841 31.662 32.500 0.005 0.000 0.713 66 K HN 0.312 nan 8.250 nan 0.000 0.439 67 L N 0.853 122.053 121.223 -0.039 0.000 2.081 67 L HA -0.127 4.212 4.340 -0.001 0.000 0.212 67 L C 2.168 179.001 176.870 -0.062 0.000 1.080 67 L CA 1.564 56.366 54.840 -0.064 0.000 0.754 67 L CB -0.576 41.484 42.059 0.001 0.000 0.893 67 L HN 0.268 nan 8.230 nan 0.000 0.433 68 I N -1.499 119.053 120.570 -0.030 0.000 2.193 68 I HA -0.292 3.877 4.170 -0.001 0.000 0.240 68 I C 2.570 178.669 176.117 -0.029 0.000 1.084 68 I CA 1.008 62.292 61.300 -0.025 0.000 1.365 68 I CB -0.296 37.695 38.000 -0.014 0.000 1.064 68 I HN 0.381 nan 8.210 nan 0.000 0.410 69 Q N 1.156 120.940 119.800 -0.027 0.000 2.152 69 Q HA -0.225 4.114 4.340 -0.001 0.000 0.206 69 Q C 2.215 178.199 176.000 -0.027 0.000 0.985 69 Q CA 1.705 57.497 55.803 -0.018 0.000 0.863 69 Q CB -0.042 28.691 28.738 -0.008 0.000 0.904 69 Q HN 0.529 nan 8.270 nan 0.000 0.422 70 L N -1.064 120.116 121.223 -0.071 0.000 2.418 70 L HA 0.126 4.465 4.340 -0.001 0.000 0.218 70 L C 1.223 178.048 176.870 -0.075 0.000 1.125 70 L CA 0.465 55.240 54.840 -0.109 0.000 0.835 70 L CB 0.019 41.881 42.059 -0.328 0.000 0.953 70 L HN 0.490 nan 8.230 nan 0.000 0.454 71 G N 1.172 109.936 108.800 -0.060 0.000 2.212 71 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.255 71 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.255 71 G C -0.072 174.814 174.900 -0.023 0.000 1.062 71 G CA -0.394 44.691 45.100 -0.024 0.000 0.815 71 G HN 0.125 nan 8.290 nan 0.000 0.497 72 I N 1.253 121.780 120.570 -0.073 0.000 2.618 72 I HA 0.302 4.472 4.170 -0.001 0.000 0.284 72 I C 1.899 178.007 176.117 -0.015 0.000 1.146 72 I CA 1.348 62.620 61.300 -0.047 0.000 1.425 72 I CB 1.331 39.268 38.000 -0.104 0.000 1.383 72 I HN 0.380 nan 8.210 nan 0.000 0.562 73 T N 1.321 115.907 114.554 0.054 0.000 2.971 73 T HA 0.272 4.622 4.350 -0.001 0.000 0.252 73 T C 0.246 174.817 174.700 -0.214 0.000 1.022 73 T CA 0.113 62.195 62.100 -0.030 0.000 0.980 73 T CB -0.135 68.775 68.868 0.071 0.000 1.044 73 T HN 0.508 nan 8.240 nan 0.000 0.501 74 H N -0.212 118.877 119.070 0.032 0.000 2.865 74 H HA 0.698 5.253 4.556 -0.001 0.000 0.362 74 H C -1.512 173.863 175.328 0.079 0.000 1.114 74 H CA -0.728 55.378 56.048 0.097 0.000 1.208 74 H CB 2.206 32.064 29.762 0.160 0.000 1.727 74 H HN 0.023 nan 8.280 nan 0.000 0.534 75 V N 3.772 123.780 119.914 0.158 0.000 2.407 75 V HA 0.288 4.408 4.120 -0.001 0.000 0.291 75 V C -0.527 175.580 176.094 0.022 0.000 1.018 75 V CA -0.753 61.599 62.300 0.087 0.000 0.842 75 V CB 1.690 33.493 31.823 -0.033 0.000 0.996 75 V HN 0.538 nan 8.190 nan 0.000 0.426 76 V N 4.527 124.429 119.914 -0.019 0.000 2.333 76 V HA 0.378 4.498 4.120 -0.001 0.000 0.274 76 V C 0.141 176.018 176.094 -0.361 0.000 1.028 76 V CA -0.553 61.591 62.300 -0.260 0.000 0.851 76 V CB 1.522 33.194 31.823 -0.251 0.000 1.000 76 V HN 0.840 nan 8.190 nan 0.000 0.456 77 N N 4.288 122.689 118.700 -0.498 0.000 2.500 77 N HA 0.351 5.090 4.740 -0.001 0.000 0.236 77 N C 0.633 175.823 175.510 -0.534 0.000 1.022 77 N CA -0.177 52.509 53.050 -0.607 0.000 0.935 77 N CB 1.716 40.105 38.487 -0.163 0.000 1.147 77 N HN 0.708 nan 8.380 nan 0.000 0.512 78 A N 2.590 125.082 122.820 -0.547 0.000 2.259 78 A HA 0.371 4.690 4.320 -0.001 0.000 0.208 78 A C 0.936 178.336 177.584 -0.307 0.000 1.201 78 A CA 0.499 52.290 52.037 -0.411 0.000 0.824 78 A CB -0.087 18.718 19.000 -0.325 0.000 0.838 78 A HN 0.629 nan 8.150 nan 0.000 0.485 79 A N -0.667 121.995 122.820 -0.264 0.000 2.806 79 A HA 0.690 5.009 4.320 -0.001 0.000 0.266 79 A C 0.637 178.187 177.584 -0.057 0.000 0.926 79 A CA 0.359 52.316 52.037 -0.134 0.000 1.068 79 A CB -0.711 18.254 19.000 -0.058 0.000 1.189 79 A HN 0.842 nan 8.150 nan 0.000 0.481 80 A N -0.083 122.697 122.820 -0.067 0.000 2.292 80 A HA 0.792 5.111 4.320 -0.001 0.000 0.265 80 A C 1.000 178.618 177.584 0.056 0.000 1.133 80 A CA 0.426 52.484 52.037 0.036 0.000 0.807 80 A CB -0.113 18.923 19.000 0.061 0.000 1.102 80 A HN 2.365 nan 8.150 nan 0.000 0.502 81 G N -0.888 107.969 108.800 0.094 0.000 2.650 81 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.686 81 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.686 81 G C 0.198 175.147 174.900 0.082 0.000 1.205 81 G CA 0.131 45.297 45.100 0.109 0.000 0.781 81 G HN 1.414 nan 8.290 nan 0.000 0.648 82 K N -0.068 120.364 120.400 0.053 0.000 2.281 82 K HA 0.030 4.350 4.320 -0.001 0.000 0.203 82 K C 1.638 178.120 176.600 -0.197 0.000 1.046 82 K CA 1.999 58.230 56.287 -0.094 0.000 0.938 82 K CB -0.058 32.333 32.500 -0.181 0.000 0.737 82 K HN 0.351 nan 8.250 nan 0.000 0.458 83 F N 1.498 121.449 119.950 0.002 0.000 2.743 83 F HA 0.112 4.639 4.527 -0.001 0.000 0.297 83 F C 1.769 177.564 175.800 -0.009 0.000 1.131 83 F CA 0.326 58.325 58.000 -0.002 0.000 1.426 83 F CB 0.211 39.211 39.000 -0.000 0.000 1.116 83 F HN 0.079 nan 8.300 nan 0.000 0.583 84 Q N -0.908 118.965 119.800 0.122 0.000 3.079 84 Q HA 0.330 4.670 4.340 -0.001 0.000 0.206 84 Q C -0.277 175.741 176.000 0.031 0.000 1.168 84 Q CA -0.507 55.337 55.803 0.069 0.000 0.338 84 Q CB 0.296 29.064 28.738 0.050 0.000 5.762 84 Q HN -0.245 nan 8.270 nan 0.000 0.302 85 V N 2.846 122.783 119.914 0.038 0.000 2.276 85 V HA 0.040 4.160 4.120 -0.001 0.000 0.249 85 V C -0.715 175.386 176.094 0.011 0.000 1.160 85 V CA 0.001 62.319 62.300 0.028 0.000 1.042 85 V CB -0.107 31.789 31.823 0.121 0.000 1.224 85 V HN 0.449 nan 8.190 nan 0.000 0.496 86 D N 3.715 124.089 120.400 -0.042 0.000 2.545 86 D HA 0.104 4.744 4.640 -0.001 0.000 0.227 86 D C 1.310 177.534 176.300 -0.128 0.000 1.150 86 D CA 0.506 54.473 54.000 -0.055 0.000 1.046 86 D CB 0.643 41.401 40.800 -0.070 0.000 1.098 86 D HN 0.653 nan 8.370 nan 0.000 0.502 87 T N -0.328 114.145 114.554 -0.134 0.000 3.348 87 T HA 0.483 4.833 4.350 -0.001 0.000 0.233 87 T C 1.243 175.815 174.700 -0.213 0.000 0.960 87 T CA 0.236 62.151 62.100 -0.310 0.000 1.343 87 T CB -0.653 67.962 68.868 -0.421 0.000 1.068 87 T HN 0.528 nan 8.240 nan 0.000 0.410 88 G N 0.760 109.370 108.800 -0.316 0.000 2.814 88 G HA2 0.191 4.150 3.960 -0.001 0.000 0.677 88 G HA3 0.191 4.150 3.960 -0.001 0.000 0.677 88 G C 0.860 175.250 174.900 -0.849 0.000 1.429 88 G CA -0.163 44.566 45.100 -0.618 0.000 0.868 88 G HN 1.156 nan 8.290 nan 0.000 0.553 89 A N 0.487 122.911 122.820 -0.660 0.000 1.940 89 A HA -0.065 4.255 4.320 -0.001 0.000 0.219 89 A C 2.363 179.909 177.584 -0.064 0.000 1.176 89 A CA 2.777 54.681 52.037 -0.221 0.000 0.631 89 A CB -0.557 18.451 19.000 0.013 0.000 0.814 89 A HN 1.655 nan 8.150 nan 0.000 0.446 90 K N -1.511 118.836 120.400 -0.088 0.000 2.044 90 K HA -0.226 4.094 4.320 -0.001 0.000 0.210 90 K C 1.845 178.388 176.600 -0.096 0.000 1.049 90 K CA 1.864 58.113 56.287 -0.063 0.000 0.927 90 K CB -0.793 31.676 32.500 -0.053 0.000 0.713 90 K HN 0.303 nan 8.250 nan 0.000 0.443 91 F N 1.523 121.290 119.950 -0.305 0.000 2.184 91 F HA -0.195 4.331 4.527 -0.002 0.000 0.301 91 F C 0.897 176.399 175.800 -0.495 0.000 1.076 91 F CA 1.363 59.085 58.000 -0.463 0.000 1.295 91 F CB -0.059 38.513 39.000 -0.714 0.000 1.026 91 F HN 0.040 nan 8.300 nan 0.000 0.494 92 Y N -0.630 119.633 120.300 -0.061 0.000 2.708 92 Y HA 0.272 4.821 4.550 -0.000 0.000 0.287 92 Y C 1.851 177.693 175.900 -0.097 0.000 1.145 92 Y CA -0.446 57.600 58.100 -0.090 0.000 1.249 92 Y CB -0.558 37.931 38.460 0.048 0.000 1.152 92 Y HN -0.088 nan 8.280 nan 0.000 0.532 93 R N 0.966 121.447 120.500 -0.031 0.000 2.122 93 R HA -0.196 4.143 4.340 -0.001 0.000 0.236 93 R C 2.455 178.742 176.300 -0.022 0.000 1.129 93 R CA 2.182 58.266 56.100 -0.027 0.000 0.925 93 R CB -0.820 29.441 30.300 -0.065 0.000 0.850 93 R HN 0.581 nan 8.270 nan 0.000 0.431 94 G N 0.425 109.192 108.800 -0.056 0.000 2.462 94 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.220 94 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.220 94 G C 0.554 175.442 174.900 -0.020 0.000 1.121 94 G CA 0.722 45.795 45.100 -0.044 0.000 0.758 94 G HN 0.248 nan 8.290 nan 0.000 0.559 95 M N 1.132 120.733 119.600 0.002 0.000 2.255 95 M HA 0.273 4.753 4.480 -0.001 0.000 0.336 95 M C 0.292 176.600 176.300 0.015 0.000 1.135 95 M CA -0.181 55.131 55.300 0.019 0.000 1.145 95 M CB 1.668 34.308 32.600 0.066 0.000 1.473 95 M HN 0.052 nan 8.290 nan 0.000 0.462 96 S N 3.709 119.405 115.700 -0.006 0.000 2.921 96 S HA 0.620 5.089 4.470 -0.001 0.000 0.244 96 S C -0.839 173.732 174.600 -0.049 0.000 1.291 96 S CA -0.895 57.294 58.200 -0.019 0.000 1.010 96 S CB -0.723 62.465 63.200 -0.020 0.000 1.255 96 S HN 0.541 nan 8.310 nan 0.000 0.492 97 L N -1.952 119.236 121.223 -0.057 0.000 2.518 97 L HA 0.762 5.101 4.340 -0.001 0.000 0.257 97 L C -0.797 176.012 176.870 -0.102 0.000 0.980 97 L CA -0.941 53.823 54.840 -0.128 0.000 0.837 97 L CB 0.833 42.807 42.059 -0.141 0.000 1.410 97 L HN 0.044 nan 8.230 nan 0.000 0.410 98 E N 0.872 120.955 120.200 -0.195 0.000 2.366 98 E HA 0.281 4.630 4.350 -0.001 0.000 0.266 98 E C -1.649 175.050 176.600 0.165 0.000 1.051 98 E CA 0.025 56.416 56.400 -0.014 0.000 0.884 98 E CB 1.567 31.240 29.700 -0.045 0.000 1.006 98 E HN 0.692 nan 8.360 nan 0.000 0.417 99 Y N 1.902 122.271 120.300 0.115 0.000 2.425 99 Y HA 0.335 4.885 4.550 -0.000 0.000 0.344 99 Y C -1.687 174.325 175.900 0.187 0.000 0.969 99 Y CA -0.874 57.309 58.100 0.140 0.000 1.052 99 Y CB 1.314 39.872 38.460 0.163 0.000 1.215 99 Y HN 0.509 nan 8.280 nan 0.000 0.451 100 Y N 5.693 125.556 120.300 -0.728 0.000 2.373 100 Y HA 0.527 5.077 4.550 -0.001 0.000 0.327 100 Y C -0.374 175.038 175.900 -0.815 0.000 1.036 100 Y CA -1.111 56.598 58.100 -0.651 0.000 1.265 100 Y CB 0.902 38.877 38.460 -0.807 0.000 1.108 100 Y HN 0.923 nan 8.280 nan 0.000 0.471 101 G N 6.641 115.242 108.800 -0.332 0.000 2.325 101 G HA2 0.534 4.493 3.960 -0.001 0.000 0.298 101 G HA3 0.534 4.493 3.960 -0.001 0.000 0.298 101 G C -1.062 173.749 174.900 -0.148 0.000 1.134 101 G CA -0.544 44.399 45.100 -0.262 0.000 0.876 101 G HN 0.678 nan 8.290 nan 0.000 0.452 102 I N 1.943 122.326 120.570 -0.312 0.000 2.420 102 I HA 0.161 4.330 4.170 -0.001 0.000 0.282 102 I C 0.106 176.053 176.117 -0.283 0.000 1.019 102 I CA -0.407 60.670 61.300 -0.371 0.000 1.130 102 I CB 2.076 39.660 38.000 -0.693 0.000 1.262 102 I HN 0.544 nan 8.210 nan 0.000 0.454 103 E N 5.836 125.953 120.200 -0.138 0.000 2.676 103 E HA 0.259 4.609 4.350 -0.001 0.000 0.318 103 E C 0.260 176.752 176.600 -0.180 0.000 1.514 103 E CA -0.337 56.011 56.400 -0.088 0.000 1.667 103 E CB 0.301 30.020 29.700 0.033 0.000 1.336 103 E HN 0.636 nan 8.360 nan 0.000 0.492 104 A N 1.616 124.216 122.820 -0.366 0.000 2.340 104 A HA 0.182 4.502 4.320 -0.001 0.000 0.268 104 A C -0.170 176.924 177.584 -0.817 0.000 1.100 104 A CA -0.546 51.050 52.037 -0.735 0.000 0.803 104 A CB 0.715 19.396 19.000 -0.532 0.000 1.043 104 A HN 0.269 nan 8.150 nan 0.000 0.488 105 D N -0.049 119.458 120.400 -1.488 0.000 2.163 105 D HA 0.364 5.003 4.640 -0.001 0.000 0.248 105 D C -0.938 175.163 176.300 -0.330 0.000 1.035 105 D CA -0.213 53.397 54.000 -0.650 0.000 0.872 105 D CB 1.396 41.970 40.800 -0.377 0.000 1.183 105 D HN 0.386 nan 8.370 nan 0.000 0.445 106 D N 2.677 123.010 120.400 -0.111 0.000 2.639 106 D HA 0.129 4.769 4.640 -0.001 0.000 0.233 106 D C -0.990 175.254 176.300 -0.093 0.000 1.161 106 D CA -0.396 53.589 54.000 -0.024 0.000 1.003 106 D CB -0.476 40.327 40.800 0.004 0.000 1.034 106 D HN 0.402 nan 8.370 nan 0.000 0.514 107 N N 1.006 119.655 118.700 -0.085 0.000 2.242 107 N HA 0.256 4.995 4.740 -0.001 0.000 0.292 107 N C -2.243 173.193 175.510 -0.124 0.000 1.125 107 N CA -1.401 51.616 53.050 -0.055 0.000 0.783 107 N CB 2.609 41.151 38.487 0.093 0.000 1.558 107 N HN -0.177 nan 8.380 nan 0.000 0.472 108 P HA -0.141 nan 4.420 nan 0.000 0.218 108 P C 0.722 177.871 177.300 -0.251 0.000 1.146 108 P CA 1.379 64.308 63.100 -0.286 0.000 0.820 108 P CB -0.060 31.451 31.700 -0.314 0.000 0.778 109 F N -2.378 117.601 119.950 0.049 0.000 2.797 109 F HA 0.204 4.730 4.527 -0.001 0.000 0.302 109 F C 1.276 177.163 175.800 0.145 0.000 1.130 109 F CA -0.379 57.670 58.000 0.083 0.000 1.387 109 F CB -0.583 38.450 39.000 0.056 0.000 1.107 109 F HN -0.207 nan 8.300 nan 0.000 0.577 110 F N 1.555 121.648 119.950 0.239 0.000 2.456 110 F HA 0.185 4.711 4.527 -0.001 0.000 0.358 110 F C 0.418 176.410 175.800 0.320 0.000 1.095 110 F CA -1.016 57.147 58.000 0.273 0.000 1.216 110 F CB 0.343 39.527 39.000 0.307 0.000 1.125 110 F HN -0.226 nan 8.300 nan 0.000 0.549 111 D N 6.051 126.134 120.400 -0.528 0.000 2.422 111 D HA 0.081 4.721 4.640 -0.001 0.000 0.227 111 D C 0.480 176.583 176.300 -0.329 0.000 1.190 111 D CA 0.009 53.814 54.000 -0.324 0.000 0.905 111 D CB 0.616 41.220 40.800 -0.326 0.000 1.034 111 D HN 0.606 nan 8.370 nan 0.000 0.507 112 L N 3.327 124.510 121.223 -0.067 0.000 2.446 112 L HA 0.028 4.367 4.340 -0.001 0.000 0.219 112 L C 2.095 178.702 176.870 -0.438 0.000 1.116 112 L CA 0.922 55.733 54.840 -0.047 0.000 0.844 112 L CB -0.458 41.377 42.059 -0.373 0.000 0.970 112 L HN 0.440 nan 8.230 nan 0.000 0.457 113 S N -1.876 113.274 115.700 -0.917 0.000 2.440 113 S HA -0.179 4.291 4.470 -0.001 0.000 0.238 113 S C 1.944 175.982 174.600 -0.937 0.000 1.010 113 S CA 1.237 58.325 58.200 -1.852 0.000 0.972 113 S CB -1.193 61.391 63.200 -1.025 0.000 0.774 113 S HN 0.274 nan 8.310 nan 0.000 0.501 114 V N 0.126 119.734 119.914 -0.510 0.000 3.078 114 V HA 0.012 4.131 4.120 -0.001 0.000 0.265 114 V C 1.149 176.992 176.094 -0.418 0.000 1.122 114 V CA 1.176 63.224 62.300 -0.419 0.000 1.141 114 V CB -0.781 30.770 31.823 -0.454 0.000 0.735 114 V HN 0.692 nan 8.190 nan 0.000 0.498 115 Y N -2.132 118.070 120.300 -0.165 0.000 2.442 115 Y HA 0.265 4.814 4.550 -0.001 0.000 0.250 115 Y C 1.853 177.843 175.900 0.151 0.000 1.113 115 Y CA -0.119 57.982 58.100 0.003 0.000 1.273 115 Y CB -0.190 38.269 38.460 -0.001 0.000 1.138 115 Y HN 0.200 nan 8.280 nan 0.000 0.522 116 F N -0.488 119.517 119.950 0.092 0.000 2.043 116 F HA -0.373 4.153 4.527 -0.001 0.000 0.297 116 F C 2.244 178.084 175.800 0.067 0.000 1.118 116 F CA 1.014 59.046 58.000 0.052 0.000 1.202 116 F CB -0.484 38.524 39.000 0.013 0.000 0.965 116 F HN 0.149 nan 8.300 nan 0.000 0.482 117 L N 1.270 122.649 121.223 0.261 0.000 2.027 117 L HA -0.059 4.280 4.340 -0.001 0.000 0.206 117 L C -0.674 176.301 176.870 0.174 0.000 1.074 117 L CA 1.846 56.786 54.840 0.166 0.000 0.745 117 L CB -1.962 40.157 42.059 0.100 0.000 0.898 117 L HN -0.171 nan 8.230 nan 0.000 0.433 118 P HA -0.137 nan 4.420 nan 0.000 0.216 118 P C 1.990 179.484 177.300 0.324 0.000 1.150 118 P CA 1.521 64.751 63.100 0.217 0.000 0.837 118 P CB -0.034 31.785 31.700 0.200 0.000 0.786 119 V N 0.446 120.548 119.914 0.313 0.000 2.548 119 V HA -0.160 3.960 4.120 -0.001 0.000 0.249 119 V C 2.770 179.043 176.094 0.300 0.000 1.055 119 V CA 1.933 64.404 62.300 0.285 0.000 1.065 119 V CB -1.620 30.272 31.823 0.115 0.000 0.681 119 V HN 0.091 nan 8.190 nan 0.000 0.462 120 A N 0.538 123.524 122.820 0.276 0.000 1.898 120 A HA -0.189 4.130 4.320 -0.001 0.000 0.216 120 A C 2.374 180.141 177.584 0.304 0.000 1.181 120 A CA 1.587 53.817 52.037 0.322 0.000 0.620 120 A CB -0.392 18.729 19.000 0.202 0.000 0.819 120 A HN 0.546 nan 8.150 nan 0.000 0.442 121 R N -2.070 118.569 120.500 0.233 0.000 2.075 121 R HA -0.138 4.201 4.340 -0.001 0.000 0.232 121 R C 2.184 178.592 176.300 0.181 0.000 1.126 121 R CA 1.570 57.776 56.100 0.177 0.000 0.963 121 R CB -0.706 29.679 30.300 0.141 0.000 0.858 121 R HN 0.639 nan 8.270 nan 0.000 0.435 122 Y N 2.078 122.452 120.300 0.122 0.000 2.081 122 Y HA -0.275 4.274 4.550 -0.001 0.000 0.280 122 Y C 2.230 178.138 175.900 0.014 0.000 1.163 122 Y CA 1.600 59.755 58.100 0.090 0.000 1.135 122 Y CB -0.123 38.469 38.460 0.220 0.000 0.970 122 Y HN -0.113 nan 8.280 nan 0.000 0.498 123 I N 0.686 121.365 120.570 0.181 0.000 2.127 123 I HA -0.349 3.820 4.170 -0.001 0.000 0.241 123 I C 2.602 178.661 176.117 -0.097 0.000 1.075 123 I CA 1.994 63.243 61.300 -0.085 0.000 1.334 123 I CB -1.518 36.258 38.000 -0.374 0.000 1.040 123 I HN 0.331 nan 8.210 nan 0.000 0.405 124 R N 1.187 121.778 120.500 0.152 0.000 2.080 124 R HA -0.191 4.148 4.340 -0.001 0.000 0.236 124 R C 2.378 178.691 176.300 0.022 0.000 1.137 124 R CA 2.027 58.248 56.100 0.201 0.000 0.943 124 R CB -0.248 30.187 30.300 0.226 0.000 0.846 124 R HN 0.323 nan 8.270 nan 0.000 0.431 125 A N 0.764 123.554 122.820 -0.050 0.000 1.883 125 A HA -0.147 4.173 4.320 -0.001 0.000 0.217 125 A C 2.397 179.853 177.584 -0.214 0.000 1.186 125 A CA 1.946 53.914 52.037 -0.115 0.000 0.624 125 A CB -0.848 18.068 19.000 -0.140 0.000 0.822 125 A HN 0.595 nan 8.150 nan 0.000 0.444 126 A N -0.545 122.023 122.820 -0.419 0.000 1.930 126 A HA 0.050 4.370 4.320 -0.001 0.000 0.217 126 A C 1.974 179.377 177.584 -0.303 0.000 1.175 126 A CA 1.315 52.971 52.037 -0.634 0.000 0.627 126 A CB -0.529 17.692 19.000 -1.300 0.000 0.815 126 A HN 0.462 nan 8.150 nan 0.000 0.443 127 L N 0.741 121.856 121.223 -0.179 0.000 2.622 127 L HA -0.060 4.279 4.340 -0.001 0.000 0.233 127 L C 2.379 179.247 176.870 -0.003 0.000 1.156 127 L CA 0.920 55.730 54.840 -0.050 0.000 0.866 127 L CB -0.162 41.910 42.059 0.022 0.000 0.980 127 L HN 0.622 nan 8.230 nan 0.000 0.448 128 S N -2.324 113.363 115.700 -0.022 0.000 2.497 128 S HA 0.076 4.546 4.470 -0.001 0.000 0.221 128 S C 0.864 175.463 174.600 -0.000 0.000 1.037 128 S CA -0.309 57.892 58.200 0.002 0.000 0.920 128 S CB -0.070 63.132 63.200 0.003 0.000 0.800 128 S HN 0.006 nan 8.310 nan 0.000 0.505 129 V N 5.053 124.960 119.914 -0.011 0.000 2.901 129 V HA 0.177 4.296 4.120 -0.001 0.000 0.307 129 V C -1.939 174.172 176.094 0.028 0.000 1.084 129 V CA -1.408 60.903 62.300 0.017 0.000 1.184 129 V CB 0.244 32.099 31.823 0.054 0.000 0.941 129 V HN 0.416 nan 8.190 nan 0.000 0.493 130 P HA -0.013 nan 4.420 nan 0.000 0.261 130 P C -0.171 177.150 177.300 0.036 0.000 1.203 130 P CA 0.252 63.368 63.100 0.026 0.000 0.767 130 P CB 0.555 32.267 31.700 0.021 0.000 0.785 131 Q N 0.101 119.921 119.800 0.033 0.000 2.494 131 Q HA -0.148 4.191 4.340 -0.001 0.000 0.266 131 Q C 0.690 176.729 176.000 0.065 0.000 1.053 131 Q CA 1.401 57.230 55.803 0.042 0.000 1.029 131 Q CB -2.273 26.486 28.738 0.036 0.000 1.423 131 Q HN 0.822 nan 8.270 nan 0.000 0.516 132 G N 0.728 109.568 108.800 0.066 0.000 2.340 132 G HA2 0.301 4.260 3.960 -0.001 0.000 0.245 132 G HA3 0.301 4.260 3.960 -0.001 0.000 0.245 132 G C -0.102 174.860 174.900 0.103 0.000 1.294 132 G CA -0.194 44.963 45.100 0.095 0.000 0.896 132 G HN 0.056 nan 8.290 nan 0.000 0.522 133 R N 1.149 121.746 120.500 0.162 0.000 2.502 133 R HA 0.464 4.804 4.340 -0.001 0.000 0.298 133 R C -0.905 175.529 176.300 0.222 0.000 1.018 133 R CA -0.462 55.761 56.100 0.204 0.000 0.899 133 R CB 2.142 32.562 30.300 0.201 0.000 1.181 133 R HN 0.384 nan 8.270 nan 0.000 0.444 134 V N 4.549 124.592 119.914 0.214 0.000 2.513 134 V HA 0.524 4.643 4.120 -0.001 0.000 0.299 134 V C -0.894 175.352 176.094 0.253 0.000 1.035 134 V CA -0.920 61.493 62.300 0.188 0.000 0.889 134 V CB 1.792 33.647 31.823 0.053 0.000 0.988 134 V HN 0.547 nan 8.190 nan 0.000 0.440 135 L N 6.473 127.814 121.223 0.197 0.000 2.333 135 L HA 0.751 5.090 4.340 -0.001 0.000 0.280 135 L C -0.715 176.247 176.870 0.153 0.000 1.004 135 L CA -0.038 54.921 54.840 0.198 0.000 0.820 135 L CB 1.848 43.979 42.059 0.120 0.000 1.247 135 L HN 0.406 nan 8.230 nan 0.000 0.416 136 V N 5.521 125.513 119.914 0.131 0.000 2.409 136 V HA 0.558 4.678 4.120 -0.001 0.000 0.291 136 V C -0.727 175.425 176.094 0.097 0.000 1.020 136 V CA -0.433 61.892 62.300 0.041 0.000 0.848 136 V CB 1.062 32.874 31.823 -0.018 0.000 0.990 136 V HN 1.038 nan 8.190 nan 0.000 0.430 137 H N 2.753 121.823 119.070 0.001 0.000 2.895 137 H HA 0.858 5.413 4.556 -0.001 0.000 0.373 137 H C -0.172 175.154 175.328 -0.004 0.000 1.174 137 H CA -0.512 55.549 56.048 0.023 0.000 1.144 137 H CB 1.593 31.384 29.762 0.048 0.000 1.793 137 H HN 0.754 nan 8.280 nan 0.000 0.551 138 C N 0.629 119.977 119.300 0.080 0.000 3.704 138 C HA 0.922 5.382 4.460 -0.001 0.000 0.338 138 C C 2.009 177.109 174.990 0.184 0.000 3.585 138 C CA -0.008 59.020 59.018 0.017 0.000 1.633 138 C CB 0.772 28.517 27.740 0.008 0.000 4.025 138 C HN 1.027 nan 8.230 nan 0.000 0.531 139 A N -0.394 122.492 122.820 0.110 0.000 1.930 139 A HA 0.175 4.494 4.320 -0.001 0.000 0.215 139 A C 1.812 179.467 177.584 0.118 0.000 1.176 139 A CA 1.666 53.770 52.037 0.112 0.000 0.632 139 A CB -0.384 18.656 19.000 0.068 0.000 0.819 139 A HN 0.762 nan 8.150 nan 0.000 0.445 140 M N -2.009 117.657 119.600 0.109 0.000 2.300 140 M HA 0.226 4.705 4.480 -0.001 0.000 0.313 140 M C 1.140 177.512 176.300 0.119 0.000 0.988 140 M CA 0.531 55.896 55.300 0.109 0.000 1.012 140 M CB -0.261 32.386 32.600 0.080 0.000 1.586 140 M HN 0.701 nan 8.290 nan 0.000 0.562 141 G N 1.156 110.031 108.800 0.125 0.000 2.305 141 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.287 141 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.287 141 G C 0.584 175.547 174.900 0.105 0.000 1.036 141 G CA 0.528 45.702 45.100 0.123 0.000 0.887 141 G HN 0.365 nan 8.290 nan 0.000 0.505 142 V N -1.404 118.569 119.914 0.098 0.000 3.408 142 V HA 0.251 4.370 4.120 -0.001 0.000 0.263 142 V C 1.766 177.929 176.094 0.115 0.000 1.503 142 V CA 1.663 64.021 62.300 0.097 0.000 1.046 142 V CB 0.935 32.809 31.823 0.084 0.000 0.851 142 V HN 0.519 nan 8.190 nan 0.000 0.435 143 S N -0.354 115.426 115.700 0.133 0.000 3.414 143 S HA 0.167 4.637 4.470 -0.001 0.000 0.193 143 S C 1.858 176.616 174.600 0.264 0.000 0.825 143 S CA 0.284 58.611 58.200 0.212 0.000 0.837 143 S CB 0.155 63.474 63.200 0.200 0.000 0.940 143 S HN 0.318 nan 8.310 nan 0.000 0.639 144 R N 1.393 122.046 120.500 0.255 0.000 2.103 144 R HA -0.093 4.247 4.340 -0.001 0.000 0.234 144 R C 2.735 179.024 176.300 -0.018 0.000 1.132 144 R CA 2.236 58.407 56.100 0.120 0.000 0.925 144 R CB -0.738 29.594 30.300 0.054 0.000 0.842 144 R HN 0.636 nan 8.270 nan 0.000 0.430 145 S N 0.661 116.348 115.700 -0.021 0.000 2.359 145 S HA -0.172 4.298 4.470 -0.001 0.000 0.224 145 S C 2.261 176.852 174.600 -0.014 0.000 1.035 145 S CA 1.171 59.343 58.200 -0.048 0.000 1.018 145 S CB -0.468 62.721 63.200 -0.020 0.000 0.876 145 S HN 0.427 nan 8.310 nan 0.000 0.448 146 A N 1.787 124.626 122.820 0.031 0.000 1.908 146 A HA -0.054 4.266 4.320 -0.001 0.000 0.218 146 A C 2.458 180.043 177.584 0.001 0.000 1.181 146 A CA 2.169 54.227 52.037 0.037 0.000 0.627 146 A CB -1.742 17.301 19.000 0.072 0.000 0.818 146 A HN 0.576 nan 8.150 nan 0.000 0.445 147 T N 0.531 115.085 114.554 0.001 0.000 2.746 147 T HA -0.103 4.247 4.350 -0.001 0.000 0.267 147 T C 1.792 176.385 174.700 -0.177 0.000 1.039 147 T CA 1.500 63.557 62.100 -0.071 0.000 1.142 147 T CB -0.396 68.435 68.868 -0.061 0.000 0.866 147 T HN 0.380 nan 8.240 nan 0.000 0.444 148 L N 0.560 121.712 121.223 -0.118 0.000 2.083 148 L HA -0.078 4.261 4.340 -0.001 0.000 0.209 148 L C 2.656 179.485 176.870 -0.067 0.000 1.083 148 L CA 0.851 55.633 54.840 -0.097 0.000 0.752 148 L CB -0.669 41.345 42.059 -0.075 0.000 0.899 148 L HN 0.150 nan 8.230 nan 0.000 0.433 149 V N 0.175 120.062 119.914 -0.044 0.000 2.343 149 V HA -0.280 3.839 4.120 -0.001 0.000 0.247 149 V C 2.413 178.509 176.094 0.004 0.000 1.051 149 V CA 1.598 63.901 62.300 0.005 0.000 1.036 149 V CB -0.301 31.523 31.823 0.002 0.000 0.654 149 V HN 0.332 nan 8.190 nan 0.000 0.451 150 L N 0.017 121.194 121.223 -0.077 0.000 2.046 150 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 150 L C 2.743 179.490 176.870 -0.207 0.000 1.077 150 L CA 1.668 56.431 54.840 -0.129 0.000 0.747 150 L CB -0.856 41.126 42.059 -0.128 0.000 0.896 150 L HN 0.367 nan 8.230 nan 0.000 0.432 151 A N -0.020 122.617 122.820 -0.305 0.000 1.908 151 A HA -0.280 4.039 4.320 -0.001 0.000 0.218 151 A C 2.178 179.641 177.584 -0.202 0.000 1.181 151 A CA 1.736 53.535 52.037 -0.396 0.000 0.627 151 A CB -0.855 17.710 19.000 -0.725 0.000 0.818 151 A HN 0.444 nan 8.150 nan 0.000 0.445 152 F N 0.657 120.479 119.950 -0.214 0.000 2.075 152 F HA -0.158 4.369 4.527 -0.001 0.000 0.297 152 F C 1.852 177.508 175.800 -0.240 0.000 1.113 152 F CA 1.892 59.790 58.000 -0.170 0.000 1.218 152 F CB -0.429 38.485 39.000 -0.142 0.000 0.984 152 F HN 0.133 nan 8.300 nan 0.000 0.472 153 L N -0.306 120.622 121.223 -0.490 0.000 2.127 153 L HA -0.260 4.080 4.340 -0.001 0.000 0.211 153 L C 2.482 179.020 176.870 -0.555 0.000 1.089 153 L CA 1.558 55.974 54.840 -0.707 0.000 0.757 153 L CB -0.568 41.211 42.059 -0.467 0.000 0.899 153 L HN 0.331 nan 8.230 nan 0.000 0.434 154 M N -0.831 118.540 119.600 -0.382 0.000 2.098 154 M HA -0.162 4.318 4.480 -0.001 0.000 0.262 154 M C 2.260 178.396 176.300 -0.274 0.000 1.072 154 M CA 1.776 56.909 55.300 -0.279 0.000 1.133 154 M CB -0.249 32.224 32.600 -0.212 0.000 1.344 154 M HN 0.106 nan 8.290 nan 0.000 0.414 155 I N -0.486 119.919 120.570 -0.276 0.000 2.202 155 I HA -0.290 3.879 4.170 -0.001 0.000 0.242 155 I C 2.080 178.038 176.117 -0.265 0.000 1.091 155 I CA 1.032 62.205 61.300 -0.213 0.000 1.368 155 I CB -0.276 37.645 38.000 -0.131 0.000 1.058 155 I HN 0.418 nan 8.210 nan 0.000 0.410 156 C N -0.224 118.801 119.300 -0.459 0.000 2.674 156 C HA 0.102 4.561 4.460 -0.001 0.000 0.276 156 C C 1.861 176.607 174.990 -0.406 0.000 1.300 156 C CA -0.096 58.659 59.018 -0.437 0.000 1.732 156 C CB -0.516 26.874 27.740 -0.584 0.000 2.076 156 C HN 0.404 nan 8.230 nan 0.000 0.548 157 E N 1.030 120.919 120.200 -0.519 0.000 2.499 157 E HA 0.071 4.421 4.350 -0.001 0.000 0.199 157 E C 0.255 176.716 176.600 -0.232 0.000 1.016 157 E CA -0.105 56.079 56.400 -0.361 0.000 0.933 157 E CB -0.864 28.491 29.700 -0.575 0.000 1.050 157 E HN 0.667 nan 8.360 nan 0.000 0.462 158 N N 0.990 119.563 118.700 -0.210 0.000 2.721 158 N HA -0.203 4.537 4.740 -0.001 0.000 0.249 158 N C -0.594 174.837 175.510 -0.132 0.000 1.072 158 N CA 0.195 53.160 53.050 -0.143 0.000 0.710 158 N CB -0.563 37.868 38.487 -0.093 0.000 0.993 158 N HN 0.187 nan 8.380 nan 0.000 0.547 159 M N 0.731 120.227 119.600 -0.173 0.000 2.478 159 M HA 0.214 4.694 4.480 -0.001 0.000 0.327 159 M C 0.986 177.217 176.300 -0.115 0.000 1.187 159 M CA -0.492 54.724 55.300 -0.140 0.000 1.022 159 M CB 1.549 34.039 32.600 -0.183 0.000 1.629 159 M HN 0.168 nan 8.290 nan 0.000 0.461 160 T N -1.105 113.404 114.554 -0.076 0.000 2.849 160 T HA 0.274 4.623 4.350 -0.001 0.000 0.284 160 T C 1.112 175.775 174.700 -0.062 0.000 1.004 160 T CA -0.876 61.192 62.100 -0.053 0.000 1.021 160 T CB 1.014 69.868 68.868 -0.022 0.000 1.013 160 T HN 0.737 nan 8.240 nan 0.000 0.527 161 L N 1.072 122.265 121.223 -0.049 0.000 2.013 161 L HA -0.146 4.193 4.340 -0.001 0.000 0.212 161 L C 2.641 179.483 176.870 -0.048 0.000 1.073 161 L CA 1.643 56.449 54.840 -0.055 0.000 0.753 161 L CB -0.576 41.461 42.059 -0.037 0.000 0.890 161 L HN 0.678 nan 8.230 nan 0.000 0.432 162 V N 0.145 120.038 119.914 -0.035 0.000 2.255 162 V HA -0.320 3.799 4.120 -0.001 0.000 0.247 162 V C 2.359 178.438 176.094 -0.026 0.000 1.051 162 V CA 2.237 64.519 62.300 -0.030 0.000 1.018 162 V CB -0.638 31.171 31.823 -0.023 0.000 0.641 162 V HN 0.527 nan 8.190 nan 0.000 0.445 163 E N 0.430 120.613 120.200 -0.029 0.000 2.118 163 E HA -0.222 4.128 4.350 -0.001 0.000 0.195 163 E C 2.302 178.884 176.600 -0.031 0.000 0.992 163 E CA 1.350 57.737 56.400 -0.023 0.000 0.804 163 E CB -0.367 29.316 29.700 -0.028 0.000 0.741 163 E HN 0.624 nan 8.360 nan 0.000 0.458 164 A N 1.414 124.196 122.820 -0.064 0.000 1.873 164 A HA -0.161 4.159 4.320 -0.001 0.000 0.215 164 A C 2.219 179.783 177.584 -0.034 0.000 1.186 164 A CA 1.057 53.044 52.037 -0.083 0.000 0.616 164 A CB -0.587 18.339 19.000 -0.124 0.000 0.823 164 A HN 0.121 nan 8.150 nan 0.000 0.442 165 I N -0.602 119.953 120.570 -0.026 0.000 2.163 165 I HA -0.337 3.832 4.170 -0.001 0.000 0.243 165 I C 2.829 178.957 176.117 0.017 0.000 1.085 165 I CA 1.713 63.011 61.300 -0.004 0.000 1.347 165 I CB -0.468 37.524 38.000 -0.013 0.000 1.044 165 I HN 0.445 nan 8.210 nan 0.000 0.408 166 Q N -0.069 119.739 119.800 0.012 0.000 2.124 166 Q HA -0.177 4.162 4.340 -0.001 0.000 0.202 166 Q C 2.218 178.252 176.000 0.055 0.000 0.977 166 Q CA 2.079 57.897 55.803 0.025 0.000 0.850 166 Q CB -0.160 28.588 28.738 0.016 0.000 0.901 166 Q HN 0.513 nan 8.270 nan 0.000 0.429 167 T N 0.177 114.773 114.554 0.071 0.000 2.674 167 T HA -0.118 4.231 4.350 -0.001 0.000 0.265 167 T C 1.972 176.790 174.700 0.198 0.000 1.039 167 T CA 1.373 63.560 62.100 0.144 0.000 1.150 167 T CB -0.219 68.725 68.868 0.126 0.000 0.864 167 T HN 0.050 nan 8.240 nan 0.000 0.427 168 V N 2.614 122.608 119.914 0.134 0.000 2.323 168 V HA -0.180 3.940 4.120 -0.001 0.000 0.244 168 V C 2.683 178.865 176.094 0.147 0.000 1.041 168 V CA 1.931 64.322 62.300 0.150 0.000 1.025 168 V CB -0.877 30.997 31.823 0.086 0.000 0.656 168 V HN 0.656 nan 8.190 nan 0.000 0.451 169 Q N 0.858 120.713 119.800 0.092 0.000 2.500 169 Q HA -0.035 4.304 4.340 -0.001 0.000 0.213 169 Q C 1.852 177.875 176.000 0.039 0.000 0.974 169 Q CA 1.385 57.229 55.803 0.069 0.000 0.918 169 Q CB -0.386 28.383 28.738 0.051 0.000 0.980 169 Q HN 0.549 nan 8.270 nan 0.000 0.505 170 A N 0.405 123.238 122.820 0.021 0.000 2.119 170 A HA -0.065 4.255 4.320 -0.001 0.000 0.216 170 A C 0.772 178.192 177.584 -0.273 0.000 1.152 170 A CA 1.052 53.018 52.037 -0.119 0.000 0.708 170 A CB -0.257 18.650 19.000 -0.155 0.000 0.805 170 A HN 0.539 nan 8.150 nan 0.000 0.460 171 H N -2.418 116.679 119.070 0.044 0.000 3.058 171 H HA 0.385 4.940 4.556 -0.001 0.000 0.258 171 H C 0.532 175.889 175.328 0.048 0.000 1.015 171 H CA 0.336 56.410 56.048 0.043 0.000 1.210 171 H CB 0.643 30.430 29.762 0.042 0.000 1.481 171 H HN 0.348 nan 8.280 nan 0.000 0.492 172 R N 0.647 121.239 120.500 0.152 0.000 2.579 172 R HA 0.205 4.544 4.340 -0.001 0.000 0.260 172 R C -1.659 174.694 176.300 0.089 0.000 1.103 172 R CA -0.629 55.540 56.100 0.114 0.000 0.942 172 R CB 1.204 31.582 30.300 0.129 0.000 1.251 172 R HN 0.179 nan 8.270 nan 0.000 0.450 173 N N 4.279 123.023 118.700 0.073 0.000 2.483 173 N HA 0.262 5.002 4.740 -0.001 0.000 0.264 173 N C -0.302 175.257 175.510 0.081 0.000 1.197 173 N CA 0.127 53.219 53.050 0.070 0.000 0.927 173 N CB 0.734 39.255 38.487 0.057 0.000 1.065 173 N HN 0.351 nan 8.380 nan 0.000 0.461 174 I N -1.452 119.171 120.570 0.089 0.000 2.865 174 I HA 0.651 4.820 4.170 -0.001 0.000 0.302 174 I C -1.150 175.038 176.117 0.120 0.000 1.140 174 I CA -0.954 60.404 61.300 0.097 0.000 1.021 174 I CB 2.187 40.239 38.000 0.088 0.000 1.233 174 I HN 0.463 nan 8.210 nan 0.000 0.427 175 C N 5.823 125.201 119.300 0.131 0.000 3.277 175 C HA 0.446 4.906 4.460 -0.001 0.000 0.352 175 C C -2.702 172.389 174.990 0.168 0.000 0.998 175 C CA -0.737 58.385 59.018 0.172 0.000 1.303 175 C CB 0.481 28.335 27.740 0.189 0.000 1.698 175 C HN 0.749 nan 8.230 nan 0.000 0.574 176 P HA 0.149 nan 4.420 nan 0.000 0.272 176 P C -0.102 177.297 177.300 0.165 0.000 1.230 176 P CA 0.183 63.424 63.100 0.236 0.000 0.788 176 P CB 0.697 32.566 31.700 0.282 0.000 0.949 177 N N 0.230 118.947 118.700 0.029 0.000 2.305 177 N HA -0.070 4.670 4.740 -0.001 0.000 0.232 177 N C 1.693 177.190 175.510 -0.021 0.000 1.274 177 N CA 0.467 53.409 53.050 -0.180 0.000 0.870 177 N CB 0.133 38.182 38.487 -0.729 0.000 1.105 177 N HN 0.445 nan 8.380 nan 0.000 0.436 178 S N 0.185 115.871 115.700 -0.023 0.000 2.368 178 S HA -0.126 4.343 4.470 -0.001 0.000 0.225 178 S C 1.900 176.499 174.600 -0.003 0.000 1.030 178 S CA 1.138 59.354 58.200 0.026 0.000 0.999 178 S CB -0.796 62.414 63.200 0.018 0.000 0.844 178 S HN 0.696 nan 8.310 nan 0.000 0.459 179 G N 0.803 109.550 108.800 -0.089 0.000 2.421 179 G HA2 -0.061 3.899 3.960 -0.001 0.000 0.216 179 G HA3 -0.061 3.899 3.960 -0.001 0.000 0.216 179 G C 1.256 176.286 174.900 0.215 0.000 1.171 179 G CA 0.650 45.728 45.100 -0.037 0.000 0.775 179 G HN 0.594 nan 8.290 nan 0.000 0.543 180 F N 0.006 120.006 119.950 0.083 0.000 2.234 180 F HA 0.079 4.605 4.527 -0.001 0.000 0.299 180 F C 2.534 178.407 175.800 0.123 0.000 1.087 180 F CA -0.145 57.942 58.000 0.144 0.000 1.340 180 F CB -0.045 39.045 39.000 0.151 0.000 1.031 180 F HN 0.058 nan 8.300 nan 0.000 0.500 181 L N 0.251 121.631 121.223 0.260 0.000 2.027 181 L HA -0.229 4.110 4.340 -0.001 0.000 0.206 181 L C 2.740 179.678 176.870 0.114 0.000 1.074 181 L CA 1.257 56.184 54.840 0.145 0.000 0.745 181 L CB -0.318 41.791 42.059 0.085 0.000 0.898 181 L HN 0.073 nan 8.230 nan 0.000 0.433 182 R N 0.314 120.877 120.500 0.105 0.000 2.081 182 R HA -0.204 4.135 4.340 -0.001 0.000 0.235 182 R C 2.147 178.517 176.300 0.117 0.000 1.131 182 R CA 1.753 57.900 56.100 0.077 0.000 0.960 182 R CB -0.565 29.762 30.300 0.045 0.000 0.856 182 R HN 0.397 nan 8.270 nan 0.000 0.436 183 Q N -0.315 119.593 119.800 0.181 0.000 2.135 183 Q HA -0.106 4.233 4.340 -0.001 0.000 0.204 183 Q C 2.096 178.286 176.000 0.317 0.000 0.981 183 Q CA 1.776 57.721 55.803 0.237 0.000 0.856 183 Q CB -0.118 28.797 28.738 0.294 0.000 0.902 183 Q HN 0.349 nan 8.270 nan 0.000 0.425 184 L N -0.010 121.355 121.223 0.236 0.000 2.156 184 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 184 L C 2.576 179.488 176.870 0.069 0.000 1.095 184 L CA 0.927 55.825 54.840 0.097 0.000 0.770 184 L CB -0.282 41.776 42.059 -0.002 0.000 0.914 184 L HN 0.312 nan 8.230 nan 0.000 0.439 185 Q N -0.045 119.799 119.800 0.073 0.000 2.124 185 Q HA -0.178 4.162 4.340 -0.001 0.000 0.202 185 Q C 2.226 178.269 176.000 0.072 0.000 0.977 185 Q CA 1.625 57.459 55.803 0.051 0.000 0.850 185 Q CB 0.118 28.877 28.738 0.034 0.000 0.901 185 Q HN 0.332 nan 8.270 nan 0.000 0.429 186 V N 1.157 121.127 119.914 0.093 0.000 2.295 186 V HA -0.271 3.849 4.120 -0.001 0.000 0.246 186 V C 2.334 178.491 176.094 0.106 0.000 1.049 186 V CA 1.612 63.968 62.300 0.094 0.000 1.024 186 V CB -0.663 31.215 31.823 0.091 0.000 0.648 186 V HN 0.430 nan 8.190 nan 0.000 0.447 187 L N 0.713 122.019 121.223 0.140 0.000 2.042 187 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 187 L C 2.068 178.971 176.870 0.055 0.000 1.076 187 L CA 2.511 57.425 54.840 0.122 0.000 0.749 187 L CB -0.909 41.237 42.059 0.145 0.000 0.893 187 L HN 0.429 nan 8.230 nan 0.000 0.432 188 D N -0.913 119.514 120.400 0.046 0.000 2.123 188 D HA -0.213 4.427 4.640 -0.001 0.000 0.196 188 D C 1.838 178.193 176.300 0.091 0.000 0.992 188 D CA 1.355 55.378 54.000 0.038 0.000 0.833 188 D CB -0.030 40.794 40.800 0.039 0.000 0.954 188 D HN 0.393 nan 8.370 nan 0.000 0.455 189 N N -0.004 118.781 118.700 0.141 0.000 2.142 189 N HA -0.133 4.607 4.740 -0.001 0.000 0.186 189 N C 1.847 177.443 175.510 0.145 0.000 1.023 189 N CA 0.574 53.785 53.050 0.269 0.000 0.852 189 N CB -0.316 38.305 38.487 0.225 0.000 0.998 189 N HN 0.260 nan 8.380 nan 0.000 0.424 190 R N 1.017 121.559 120.500 0.069 0.000 2.070 190 R HA 0.024 4.364 4.340 -0.001 0.000 0.233 190 R C 2.204 178.470 176.300 -0.056 0.000 1.137 190 R CA 0.894 57.002 56.100 0.013 0.000 0.945 190 R CB -0.255 30.061 30.300 0.028 0.000 0.845 190 R HN 0.151 nan 8.270 nan 0.000 0.430 191 L N -0.296 120.896 121.223 -0.053 0.000 2.131 191 L HA -0.073 4.267 4.340 -0.001 0.000 0.210 191 L C 2.550 179.316 176.870 -0.173 0.000 1.092 191 L CA 1.184 55.967 54.840 -0.094 0.000 0.759 191 L CB -0.750 41.261 42.059 -0.080 0.000 0.903 191 L HN 0.457 nan 8.230 nan 0.000 0.435 192 G N 1.297 109.966 108.800 -0.218 0.000 2.446 192 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.217 192 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.217 192 G C 1.694 176.104 174.900 -0.817 0.000 1.168 192 G CA 0.983 45.785 45.100 -0.496 0.000 0.771 192 G HN 0.505 nan 8.290 nan 0.000 0.551 193 R N 0.319 120.391 120.500 -0.714 0.000 2.161 193 R HA 0.216 4.555 4.340 -0.001 0.000 0.213 193 R C 1.985 178.127 176.300 -0.263 0.000 1.055 193 R CA 1.163 56.951 56.100 -0.519 0.000 0.996 193 R CB -0.355 29.790 30.300 -0.259 0.000 0.901 193 R HN 0.357 nan 8.270 nan 0.000 0.456 194 E N 1.248 121.329 120.200 -0.199 0.000 2.274 194 E HA -0.086 4.264 4.350 -0.001 0.000 0.194 194 E C 0.881 177.405 176.600 -0.126 0.000 0.996 194 E CA 1.575 57.900 56.400 -0.126 0.000 0.840 194 E CB 0.203 29.848 29.700 -0.092 0.000 0.772 194 E HN 0.566 nan 8.360 nan 0.000 0.491 195 T N -3.206 111.250 114.554 -0.163 0.000 3.134 195 T HA 0.357 4.706 4.350 -0.001 0.000 0.260 195 T C 1.348 175.964 174.700 -0.139 0.000 1.027 195 T CA 0.158 62.178 62.100 -0.133 0.000 0.913 195 T CB 0.776 69.569 68.868 -0.125 0.000 1.046 195 T HN 0.208 nan 8.240 nan 0.000 0.553 196 G N 2.072 110.768 108.800 -0.174 0.000 2.155 196 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.257 196 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.257 196 G C 0.842 175.651 174.900 -0.152 0.000 0.983 196 G CA 0.452 45.466 45.100 -0.144 0.000 0.676 196 G HN 0.573 nan 8.290 nan 0.000 0.528 197 R N -0.504 119.846 120.500 -0.250 0.000 2.159 197 R HA 0.240 4.579 4.340 -0.001 0.000 0.237 197 R C 1.022 177.309 176.300 -0.021 0.000 1.131 197 R CA 2.150 58.152 56.100 -0.164 0.000 0.982 197 R CB -0.172 29.995 30.300 -0.221 0.000 0.868 197 R HN 1.097 nan 8.270 nan 0.000 0.453 198 F N 0.000 119.942 119.950 -0.014 0.000 2.286 198 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 198 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 198 F CB 0.000 38.993 39.000 -0.012 0.000 1.145 198 F HN 0.000 nan 8.300 nan 0.000 0.574