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 2qjy_1_R DATA FIRST_RESID 9 DATA SEQUENCE GTRRDFLYYA TAGAGAVATG AAVWPLINQM NPSADVQALA SIFVDVSSVE DATA SEQUENCE PGVQLTVKFL GKPIFIRRRT EADIELGRSV QLGQLVDTNA RNANIDAGAE DATA SEQUENCE ATDQNRTLDE AGEWLVMWGV CTHLGcSPIG GVSGDFGGWF CPcHGSHYDS DATA SEQUENCE AGRIRKGPAP ENLPIPLAKF IDETTIQLG 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 9 G C 0.000 174.881 174.900 -0.031 0.000 0.946 9 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 10 T N 1.785 116.326 114.554 -0.022 0.000 3.278 10 T HA 0.157 4.507 4.350 0.000 0.000 0.251 10 T C 1.991 176.725 174.700 0.056 0.000 1.039 10 T CA 0.664 62.762 62.100 -0.004 0.000 0.935 10 T CB -0.084 68.767 68.868 -0.028 0.000 1.034 10 T HN 0.529 nan 8.240 nan 0.000 0.575 11 R N 1.847 122.369 120.500 0.036 0.000 2.066 11 R HA 0.086 4.427 4.340 0.000 0.000 0.224 11 R C 2.361 178.693 176.300 0.052 0.000 1.122 11 R CA 0.545 56.703 56.100 0.096 0.000 0.974 11 R CB -0.342 29.983 30.300 0.041 0.000 0.871 11 R HN 0.329 nan 8.270 nan 0.000 0.435 12 R N 0.535 120.976 120.500 -0.098 0.000 2.210 12 R HA 0.021 4.362 4.340 0.000 0.000 0.203 12 R C 0.913 176.893 176.300 -0.532 0.000 1.010 12 R CA 1.455 57.357 56.100 -0.331 0.000 1.008 12 R CB -0.124 29.950 30.300 -0.377 0.000 0.923 12 R HN 0.149 nan 8.270 nan 0.000 0.469 13 D N 0.419 120.673 120.400 -0.244 0.000 2.149 13 D HA -0.139 4.501 4.640 0.000 0.000 0.201 13 D C 1.513 177.849 176.300 0.060 0.000 0.972 13 D CA 0.885 54.807 54.000 -0.130 0.000 0.835 13 D CB -0.068 40.710 40.800 -0.036 0.000 0.966 13 D HN 0.270 nan 8.370 nan 0.000 0.476 14 F N 0.763 120.687 119.950 -0.045 0.000 2.134 14 F HA -0.073 4.454 4.527 0.000 0.000 0.299 14 F C 1.770 177.649 175.800 0.131 0.000 1.097 14 F CA 0.815 58.843 58.000 0.046 0.000 1.264 14 F CB -0.797 38.202 39.000 -0.002 0.000 1.001 14 F HN 0.043 nan 8.300 nan 0.000 0.479 15 L N 0.130 121.151 121.223 -0.338 0.000 1.970 15 L HA -0.247 4.094 4.340 0.000 0.000 0.212 15 L C 2.352 179.225 176.870 0.005 0.000 1.071 15 L CA 1.981 56.615 54.840 -0.343 0.000 0.751 15 L CB -1.560 40.408 42.059 -0.153 0.000 0.889 15 L HN 0.199 nan 8.230 nan 0.000 0.432 16 Y N -1.329 118.935 120.300 -0.060 0.000 2.241 16 Y HA -0.295 4.255 4.550 0.000 0.000 0.286 16 Y C 2.589 178.490 175.900 0.001 0.000 1.166 16 Y CA 1.303 59.392 58.100 -0.019 0.000 1.203 16 Y CB -1.479 36.995 38.460 0.023 0.000 0.977 16 Y HN 0.399 nan 8.280 nan 0.000 0.529 17 Y N 0.101 120.461 120.300 0.101 0.000 2.184 17 Y HA -0.020 4.530 4.550 0.000 0.000 0.290 17 Y C 2.491 178.401 175.900 0.017 0.000 1.129 17 Y CA 1.396 59.538 58.100 0.070 0.000 1.144 17 Y CB -0.539 37.988 38.460 0.111 0.000 0.995 17 Y HN -0.016 nan 8.280 nan 0.000 0.513 18 A N -0.850 121.962 122.820 -0.014 0.000 1.972 18 A HA -0.145 4.176 4.320 0.000 0.000 0.219 18 A C 2.188 179.691 177.584 -0.136 0.000 1.169 18 A CA 2.111 54.083 52.037 -0.108 0.000 0.635 18 A CB -1.250 17.589 19.000 -0.269 0.000 0.810 18 A HN 0.511 nan 8.150 nan 0.000 0.446 19 T N 0.156 114.643 114.554 -0.111 0.000 2.639 19 T HA -0.006 4.344 4.350 0.000 0.000 0.261 19 T C 2.302 176.939 174.700 -0.105 0.000 1.053 19 T CA 1.755 63.803 62.100 -0.087 0.000 1.158 19 T CB -0.556 68.281 68.868 -0.053 0.000 0.863 19 T HN 0.599 nan 8.240 nan 0.000 0.413 20 A N 1.232 123.981 122.820 -0.119 0.000 1.986 20 A HA -0.006 4.314 4.320 0.000 0.000 0.220 20 A C 2.529 180.016 177.584 -0.163 0.000 1.171 20 A CA 2.122 54.080 52.037 -0.131 0.000 0.640 20 A CB -1.395 17.527 19.000 -0.131 0.000 0.811 20 A HN 0.544 nan 8.150 nan 0.000 0.451 21 G N -0.620 108.039 108.800 -0.235 0.000 2.421 21 G HA2 0.000 3.960 3.960 0.000 0.000 0.216 21 G HA3 0.000 3.960 3.960 0.000 0.000 0.216 21 G C 1.771 176.603 174.900 -0.113 0.000 1.171 21 G CA 1.423 46.394 45.100 -0.214 0.000 0.775 21 G HN 0.835 nan 8.290 nan 0.000 0.543 22 A N 0.900 123.666 122.820 -0.091 0.000 1.933 22 A HA 0.148 4.468 4.320 0.000 0.000 0.218 22 A C 2.673 180.227 177.584 -0.050 0.000 1.175 22 A CA 2.131 54.134 52.037 -0.056 0.000 0.628 22 A CB -1.122 17.849 19.000 -0.048 0.000 0.814 22 A HN 0.544 nan 8.150 nan 0.000 0.444 23 G N -0.274 108.490 108.800 -0.060 0.000 2.545 23 G HA2 -0.081 3.879 3.960 0.000 0.000 0.217 23 G HA3 -0.081 3.879 3.960 0.000 0.000 0.217 23 G C 1.849 176.724 174.900 -0.041 0.000 1.218 23 G CA 1.952 47.023 45.100 -0.049 0.000 0.787 23 G HN 0.930 nan 8.290 nan 0.000 0.571 24 A N -0.177 122.612 122.820 -0.052 0.000 1.915 24 A HA -0.110 4.210 4.320 0.000 0.000 0.220 24 A C 2.651 180.219 177.584 -0.026 0.000 1.198 24 A CA 2.497 54.510 52.037 -0.040 0.000 0.647 24 A CB -0.928 18.040 19.000 -0.054 0.000 0.825 24 A HN 0.384 nan 8.150 nan 0.000 0.456 25 V N -0.493 119.403 119.914 -0.029 0.000 2.295 25 V HA -0.249 3.871 4.120 0.000 0.000 0.246 25 V C 3.066 179.158 176.094 -0.003 0.000 1.049 25 V CA 2.091 64.381 62.300 -0.016 0.000 1.024 25 V CB -1.267 30.546 31.823 -0.017 0.000 0.648 25 V HN 0.675 nan 8.190 nan 0.000 0.447 26 A N -0.423 122.392 122.820 -0.007 0.000 1.902 26 A HA -0.239 4.082 4.320 0.000 0.000 0.217 26 A C 2.397 179.986 177.584 0.008 0.000 1.181 26 A CA 2.567 54.604 52.037 0.001 0.000 0.623 26 A CB -1.049 17.946 19.000 -0.008 0.000 0.818 26 A HN 0.506 nan 8.150 nan 0.000 0.443 27 T N -0.169 114.386 114.554 0.002 0.000 2.652 27 T HA -0.097 4.253 4.350 0.000 0.000 0.267 27 T C 1.986 176.702 174.700 0.026 0.000 1.039 27 T CA 1.708 63.812 62.100 0.008 0.000 1.153 27 T CB -0.786 68.081 68.868 -0.002 0.000 0.863 27 T HN 0.603 nan 8.240 nan 0.000 0.428 28 G N 1.047 109.864 108.800 0.028 0.000 2.418 28 G HA2 -0.067 3.893 3.960 0.000 0.000 0.217 28 G HA3 -0.067 3.893 3.960 0.000 0.000 0.217 28 G C 1.830 176.785 174.900 0.091 0.000 1.158 28 G CA 0.915 46.047 45.100 0.053 0.000 0.771 28 G HN 0.598 nan 8.290 nan 0.000 0.545 29 A N 0.812 123.674 122.820 0.070 0.000 2.024 29 A HA 0.271 4.591 4.320 0.000 0.000 0.220 29 A C 2.679 180.321 177.584 0.096 0.000 1.164 29 A CA 2.232 54.324 52.037 0.092 0.000 0.643 29 A CB -0.454 18.579 19.000 0.055 0.000 0.806 29 A HN 0.738 nan 8.150 nan 0.000 0.451 30 A N -1.040 121.818 122.820 0.063 0.000 1.943 30 A HA 0.215 4.535 4.320 0.000 0.000 0.213 30 A C 2.143 179.751 177.584 0.040 0.000 1.181 30 A CA 1.214 53.274 52.037 0.039 0.000 0.653 30 A CB -0.544 18.467 19.000 0.019 0.000 0.833 30 A HN 0.292 nan 8.150 nan 0.000 0.451 31 V N -0.874 119.080 119.914 0.067 0.000 2.307 31 V HA -0.250 3.870 4.120 0.000 0.000 0.245 31 V C 2.208 178.369 176.094 0.111 0.000 1.045 31 V CA 1.641 63.984 62.300 0.071 0.000 1.024 31 V CB -0.944 30.926 31.823 0.078 0.000 0.651 31 V HN 0.844 nan 8.190 nan 0.000 0.449 32 W N 2.798 124.090 121.300 -0.013 0.000 2.302 32 W HA -0.185 4.476 4.660 0.000 0.000 0.320 32 W C -0.446 176.065 176.519 -0.013 0.000 1.241 32 W CA 2.214 59.551 57.345 -0.013 0.000 1.264 32 W CB -1.464 27.989 29.460 -0.012 0.000 1.154 32 W HN 0.315 nan 8.180 nan 0.000 0.483 33 P HA -0.187 nan 4.420 nan 0.000 0.220 33 P C 1.864 178.963 177.300 -0.335 0.000 1.148 33 P CA 1.536 64.368 63.100 -0.447 0.000 0.803 33 P CB -0.452 31.131 31.700 -0.195 0.000 0.782 34 L N -1.311 119.789 121.223 -0.205 0.000 2.217 34 L HA -0.065 4.275 4.340 0.000 0.000 0.211 34 L C 2.633 179.397 176.870 -0.177 0.000 1.107 34 L CA 1.009 55.761 54.840 -0.146 0.000 0.783 34 L CB -0.491 41.523 42.059 -0.076 0.000 0.919 34 L HN -0.093 nan 8.230 nan 0.000 0.442 35 I N -0.667 119.758 120.570 -0.242 0.000 2.429 35 I HA -0.220 3.951 4.170 0.000 0.000 0.247 35 I C 2.240 178.120 176.117 -0.394 0.000 1.099 35 I CA 0.933 62.094 61.300 -0.232 0.000 1.422 35 I CB -0.254 37.684 38.000 -0.102 0.000 1.112 35 I HN 0.300 nan 8.210 nan 0.000 0.430 36 N N 1.064 119.288 118.700 -0.793 0.000 2.443 36 N HA -0.230 4.510 4.740 0.000 0.000 0.184 36 N C 1.740 177.012 175.510 -0.397 0.000 1.037 36 N CA 0.839 53.415 53.050 -0.791 0.000 0.896 36 N CB 0.207 37.896 38.487 -1.331 0.000 0.959 36 N HN 0.430 nan 8.380 nan 0.000 0.442 37 Q N -0.060 119.553 119.800 -0.312 0.000 2.291 37 Q HA -0.049 4.292 4.340 0.000 0.000 0.205 37 Q C 1.601 177.516 176.000 -0.143 0.000 0.970 37 Q CA 1.201 56.889 55.803 -0.192 0.000 0.876 37 Q CB -0.333 28.313 28.738 -0.154 0.000 0.935 37 Q HN 0.371 nan 8.270 nan 0.000 0.455 38 M N 0.251 119.762 119.600 -0.147 0.000 2.558 38 M HA 0.077 4.557 4.480 0.000 0.000 0.255 38 M C -0.246 176.002 176.300 -0.087 0.000 1.113 38 M CA 0.117 55.356 55.300 -0.101 0.000 1.097 38 M CB 0.111 32.658 32.600 -0.088 0.000 1.426 38 M HN 0.269 nan 8.290 nan 0.000 0.488 39 N N 0.413 119.051 118.700 -0.103 0.000 2.444 39 N HA 0.134 4.874 4.740 0.000 0.000 0.255 39 N C -2.414 173.062 175.510 -0.057 0.000 1.255 39 N CA -1.234 51.776 53.050 -0.066 0.000 0.933 39 N CB 0.304 38.760 38.487 -0.052 0.000 1.143 39 N HN -0.122 nan 8.380 nan 0.000 0.453 40 P HA -0.081 nan 4.420 nan 0.000 0.259 40 P C -0.680 176.598 177.300 -0.038 0.000 1.163 40 P CA 0.253 63.329 63.100 -0.041 0.000 0.760 40 P CB 0.314 31.992 31.700 -0.037 0.000 0.762 41 S N 2.347 118.024 115.700 -0.038 0.000 2.632 41 S HA 0.470 4.940 4.470 0.000 0.000 0.267 41 S C 1.518 176.103 174.600 -0.026 0.000 1.276 41 S CA -0.185 57.995 58.200 -0.034 0.000 0.998 41 S CB 1.080 64.259 63.200 -0.035 0.000 0.953 41 S HN 0.455 nan 8.310 nan 0.000 0.547 42 A N 1.262 124.069 122.820 -0.021 0.000 1.986 42 A HA -0.192 4.128 4.320 0.000 0.000 0.220 42 A C 1.902 179.478 177.584 -0.012 0.000 1.171 42 A CA 1.869 53.897 52.037 -0.014 0.000 0.640 42 A CB -1.143 17.850 19.000 -0.011 0.000 0.811 42 A HN 0.985 nan 8.150 nan 0.000 0.451 43 D N -0.296 120.096 120.400 -0.014 0.000 2.183 43 D HA -0.084 4.556 4.640 0.000 0.000 0.203 43 D C 1.777 178.069 176.300 -0.014 0.000 0.969 43 D CA 1.388 55.381 54.000 -0.011 0.000 0.842 43 D CB -0.730 40.063 40.800 -0.011 0.000 0.957 43 D HN 0.269 nan 8.370 nan 0.000 0.484 44 V N 1.082 120.984 119.914 -0.021 0.000 2.379 44 V HA -0.209 3.912 4.120 0.000 0.000 0.245 44 V C 2.445 178.521 176.094 -0.030 0.000 1.044 44 V CA 1.505 63.789 62.300 -0.028 0.000 1.036 44 V CB -0.672 31.129 31.823 -0.036 0.000 0.664 44 V HN 0.172 nan 8.190 nan 0.000 0.453 45 Q N 0.319 120.104 119.800 -0.025 0.000 2.561 45 Q HA 0.008 4.348 4.340 0.000 0.000 0.217 45 Q C 1.322 177.314 176.000 -0.015 0.000 0.980 45 Q CA 0.789 56.578 55.803 -0.023 0.000 0.927 45 Q CB -0.278 28.451 28.738 -0.015 0.000 0.980 45 Q HN 0.610 nan 8.270 nan 0.000 0.525 46 A N 1.514 124.328 122.820 -0.010 0.000 3.074 46 A HA 0.189 4.509 4.320 0.000 0.000 0.251 46 A C 0.182 177.769 177.584 0.005 0.000 1.695 46 A CA -0.291 51.748 52.037 0.003 0.000 1.343 46 A CB -0.794 18.211 19.000 0.008 0.000 1.078 46 A HN 0.458 nan 8.150 nan 0.000 0.644 47 L N 1.562 122.781 121.223 -0.006 0.000 2.704 47 L HA 0.429 4.769 4.340 0.000 0.000 0.279 47 L C 0.638 177.531 176.870 0.039 0.000 1.147 47 L CA -0.254 54.578 54.840 -0.015 0.000 0.994 47 L CB -0.031 42.003 42.059 -0.041 0.000 1.332 47 L HN 0.519 nan 8.230 nan 0.000 0.471 48 A N 4.026 126.893 122.820 0.077 0.000 2.372 48 A HA 0.703 5.023 4.320 0.000 0.000 0.271 48 A C 0.193 177.917 177.584 0.235 0.000 1.470 48 A CA -0.291 51.827 52.037 0.135 0.000 0.827 48 A CB 0.377 19.458 19.000 0.135 0.000 1.405 48 A HN 0.717 nan 8.150 nan 0.000 0.536 49 S N -1.334 114.472 115.700 0.177 0.000 2.569 49 S HA 0.656 5.127 4.470 0.000 0.000 0.280 49 S C -0.628 173.913 174.600 -0.098 0.000 1.111 49 S CA -0.178 58.043 58.200 0.035 0.000 0.887 49 S CB 1.349 64.494 63.200 -0.093 0.000 1.095 49 S HN 0.902 nan 8.310 nan 0.000 0.476 50 I N -1.499 118.814 120.570 -0.428 0.000 3.042 50 I HA 0.795 4.965 4.170 0.000 0.000 0.310 50 I C -1.815 173.886 176.117 -0.692 0.000 1.117 50 I CA -1.124 59.974 61.300 -0.338 0.000 1.003 50 I CB 1.693 39.568 38.000 -0.209 0.000 1.228 50 I HN 0.450 nan 8.210 nan 0.000 0.443 51 F N 2.400 122.249 119.950 -0.168 0.000 2.495 51 F HA 0.697 5.224 4.527 0.000 0.000 0.327 51 F C -0.313 175.384 175.800 -0.170 0.000 1.103 51 F CA -0.905 56.989 58.000 -0.176 0.000 0.949 51 F CB 2.188 41.113 39.000 -0.126 0.000 1.142 51 F HN 0.117 nan 8.300 nan 0.000 0.457 52 V N 1.690 121.549 119.914 -0.093 0.000 2.444 52 V HA 0.249 4.369 4.120 0.000 0.000 0.294 52 V C -0.785 175.251 176.094 -0.097 0.000 1.022 52 V CA -0.878 61.358 62.300 -0.106 0.000 0.850 52 V CB 1.681 33.395 31.823 -0.182 0.000 0.992 52 V HN 0.684 nan 8.190 nan 0.000 0.426 53 D N 3.320 123.693 120.400 -0.045 0.000 2.348 53 D HA 0.252 4.892 4.640 0.000 0.000 0.253 53 D C 0.055 176.330 176.300 -0.042 0.000 1.161 53 D CA 0.232 54.209 54.000 -0.038 0.000 0.876 53 D CB 1.852 42.647 40.800 -0.008 0.000 1.160 53 D HN 0.270 nan 8.370 nan 0.000 0.459 54 V N 3.332 123.211 119.914 -0.058 0.000 3.070 54 V HA 0.034 4.154 4.120 0.000 0.000 0.345 54 V C 1.336 177.485 176.094 0.092 0.000 1.403 54 V CA 0.704 62.995 62.300 -0.014 0.000 1.155 54 V CB -0.167 31.537 31.823 -0.198 0.000 1.140 54 V HN 0.713 nan 8.190 nan 0.000 0.505 55 S N -0.095 115.648 115.700 0.072 0.000 2.453 55 S HA -0.096 4.374 4.470 0.000 0.000 0.231 55 S C 1.707 176.373 174.600 0.110 0.000 1.005 55 S CA 1.091 59.349 58.200 0.098 0.000 0.949 55 S CB -0.217 63.019 63.200 0.060 0.000 0.774 55 S HN 0.813 nan 8.310 nan 0.000 0.510 56 S N 0.599 116.358 115.700 0.098 0.000 2.597 56 S HA 0.323 4.793 4.470 0.000 0.000 0.224 56 S C 0.145 174.808 174.600 0.106 0.000 0.955 56 S CA -0.622 57.629 58.200 0.085 0.000 0.933 56 S CB -0.292 62.944 63.200 0.059 0.000 0.788 56 S HN 0.242 nan 8.310 nan 0.000 0.488 57 V N 2.770 122.785 119.914 0.169 0.000 2.348 57 V HA 0.435 4.556 4.120 0.000 0.000 0.270 57 V C -0.251 175.924 176.094 0.135 0.000 1.037 57 V CA -0.629 61.780 62.300 0.181 0.000 0.872 57 V CB 0.441 32.453 31.823 0.315 0.000 1.002 57 V HN 0.274 nan 8.190 nan 0.000 0.464 58 E N 7.032 127.266 120.200 0.057 0.000 2.314 58 E HA 0.408 4.758 4.350 0.000 0.000 0.262 58 E C -2.419 174.152 176.600 -0.048 0.000 1.093 58 E CA -2.016 54.391 56.400 0.012 0.000 0.908 58 E CB 0.259 29.962 29.700 0.006 0.000 1.091 58 E HN 0.410 nan 8.360 nan 0.000 0.425 59 P HA 0.108 nan 4.420 nan 0.000 0.271 59 P C 0.342 177.590 177.300 -0.086 0.000 1.216 59 P CA 0.285 63.309 63.100 -0.127 0.000 0.776 59 P CB 0.841 32.466 31.700 -0.124 0.000 0.881 60 G N 0.829 109.574 108.800 -0.091 0.000 2.175 60 G HA2 -0.156 3.804 3.960 0.000 0.000 0.244 60 G HA3 -0.156 3.804 3.960 0.000 0.000 0.244 60 G C -0.248 174.614 174.900 -0.063 0.000 0.982 60 G CA -0.171 44.884 45.100 -0.075 0.000 0.641 60 G HN 0.539 nan 8.290 nan 0.000 0.527 61 V N 1.086 120.970 119.914 -0.050 0.000 2.513 61 V HA 0.674 4.794 4.120 0.000 0.000 0.299 61 V C 0.249 176.345 176.094 0.004 0.000 1.035 61 V CA -0.592 61.694 62.300 -0.022 0.000 0.889 61 V CB 1.857 33.680 31.823 0.000 0.000 0.988 61 V HN 0.433 nan 8.190 nan 0.000 0.440 62 Q N 3.172 122.974 119.800 0.004 0.000 2.312 62 Q HA 0.634 4.974 4.340 0.000 0.000 0.263 62 Q C -1.809 174.207 176.000 0.026 0.000 0.995 62 Q CA -0.801 55.020 55.803 0.031 0.000 0.853 62 Q CB 2.073 30.804 28.738 -0.011 0.000 1.300 62 Q HN 0.645 nan 8.270 nan 0.000 0.448 63 L N 2.912 124.176 121.223 0.070 0.000 2.296 63 L HA 0.460 4.800 4.340 0.000 0.000 0.286 63 L C -0.898 176.022 176.870 0.084 0.000 1.023 63 L CA 0.109 54.991 54.840 0.070 0.000 0.812 63 L CB 2.053 44.166 42.059 0.091 0.000 1.223 63 L HN 0.627 nan 8.230 nan 0.000 0.421 64 T N 3.767 118.367 114.554 0.078 0.000 2.770 64 T HA 0.654 5.004 4.350 0.000 0.000 0.283 64 T C -0.615 174.158 174.700 0.122 0.000 0.988 64 T CA -0.417 61.775 62.100 0.153 0.000 0.957 64 T CB 1.443 70.398 68.868 0.145 0.000 0.930 64 T HN 0.248 nan 8.240 nan 0.000 0.443 65 V N 3.085 123.074 119.914 0.125 0.000 2.823 65 V HA 0.515 4.636 4.120 0.000 0.000 0.312 65 V C -0.145 176.014 176.094 0.108 0.000 1.072 65 V CA -1.078 61.269 62.300 0.078 0.000 0.937 65 V CB 2.401 34.231 31.823 0.011 0.000 1.013 65 V HN 0.749 nan 8.190 nan 0.000 0.430 66 K N 3.204 123.673 120.400 0.115 0.000 2.172 66 K HA 0.534 4.854 4.320 0.000 0.000 0.276 66 K C -1.828 174.921 176.600 0.248 0.000 1.013 66 K CA -0.273 56.111 56.287 0.161 0.000 0.913 66 K CB 0.938 33.513 32.500 0.124 0.000 1.055 66 K HN 0.462 nan 8.250 nan 0.000 0.461 67 F N 5.894 125.890 119.950 0.077 0.000 2.630 67 F HA 0.258 4.785 4.527 0.000 0.000 0.325 67 F C -0.366 175.561 175.800 0.212 0.000 1.184 67 F CA -0.961 57.087 58.000 0.081 0.000 1.011 67 F CB 0.554 39.524 39.000 -0.049 0.000 1.268 67 F HN 0.646 nan 8.300 nan 0.000 0.480 68 L N 6.159 127.237 121.223 -0.242 0.000 3.843 68 L HA -0.270 4.070 4.340 0.000 0.000 0.411 68 L C 1.151 177.964 176.870 -0.095 0.000 1.205 68 L CA 1.026 55.706 54.840 -0.266 0.000 0.945 68 L CB -1.820 39.969 42.059 -0.450 0.000 1.929 68 L HN 1.329 nan 8.230 nan 0.000 0.934 69 G N -0.990 107.807 108.800 -0.004 0.000 2.184 69 G HA2 -0.299 3.661 3.960 0.000 0.000 0.264 69 G HA3 -0.299 3.661 3.960 0.000 0.000 0.264 69 G C 0.258 175.179 174.900 0.034 0.000 0.975 69 G CA 0.974 46.080 45.100 0.010 0.000 0.642 69 G HN 0.477 nan 8.290 nan 0.000 0.536 70 K N 0.652 121.113 120.400 0.102 0.000 2.385 70 K HA 0.556 4.876 4.320 0.000 0.000 0.248 70 K C -2.669 174.083 176.600 0.253 0.000 0.955 70 K CA -2.128 54.240 56.287 0.135 0.000 0.816 70 K CB 2.982 35.499 32.500 0.028 0.000 1.250 70 K HN -0.005 nan 8.250 nan 0.000 0.434 71 P HA 0.248 nan 4.420 nan 0.000 0.278 71 P C -0.774 176.586 177.300 0.099 0.000 1.238 71 P CA -0.087 63.114 63.100 0.168 0.000 0.794 71 P CB 0.927 32.740 31.700 0.189 0.000 0.955 72 I N 2.802 123.416 120.570 0.073 0.000 2.466 72 I HA 0.309 4.479 4.170 0.000 0.000 0.289 72 I C -0.408 175.804 176.117 0.158 0.000 1.026 72 I CA -0.941 60.298 61.300 -0.102 0.000 1.078 72 I CB 1.327 39.157 38.000 -0.285 0.000 1.249 72 I HN 0.117 nan 8.210 nan 0.000 0.429 73 F N 6.791 126.677 119.950 -0.106 0.000 2.404 73 F HA 0.506 5.033 4.527 0.000 0.000 0.339 73 F C 0.284 176.063 175.800 -0.034 0.000 1.105 73 F CA -1.243 56.729 58.000 -0.047 0.000 1.087 73 F CB 1.030 39.976 39.000 -0.091 0.000 1.143 73 F HN 0.140 nan 8.300 nan 0.000 0.491 74 I N 3.994 124.698 120.570 0.224 0.000 2.493 74 I HA 0.311 4.482 4.170 0.000 0.000 0.279 74 I C -0.294 175.962 176.117 0.232 0.000 1.045 74 I CA -0.439 60.980 61.300 0.198 0.000 1.106 74 I CB 1.482 39.570 38.000 0.146 0.000 1.216 74 I HN 0.482 nan 8.210 nan 0.000 0.459 75 R N 5.660 126.307 120.500 0.244 0.000 2.460 75 R HA 0.501 4.841 4.340 0.000 0.000 0.303 75 R C -0.470 175.852 176.300 0.036 0.000 0.968 75 R CA -0.765 55.440 56.100 0.175 0.000 0.889 75 R CB 1.621 32.087 30.300 0.276 0.000 1.123 75 R HN 0.513 nan 8.270 nan 0.000 0.455 76 R N 4.559 124.975 120.500 -0.141 0.000 2.233 76 R HA 0.217 4.557 4.340 0.000 0.000 0.334 76 R C -0.422 175.709 176.300 -0.283 0.000 1.037 76 R CA -0.468 55.323 56.100 -0.515 0.000 0.920 76 R CB 0.523 30.435 30.300 -0.647 0.000 1.137 76 R HN 0.607 nan 8.270 nan 0.000 0.492 77 R N 1.299 121.662 120.500 -0.228 0.000 2.641 77 R HA 0.065 4.405 4.340 0.000 0.000 0.269 77 R C 0.699 176.922 176.300 -0.128 0.000 1.074 77 R CA 0.088 56.118 56.100 -0.116 0.000 1.133 77 R CB 0.637 30.912 30.300 -0.042 0.000 1.029 77 R HN 0.586 nan 8.270 nan 0.000 0.488 78 T N -2.023 112.481 114.554 -0.084 0.000 2.810 78 T HA 0.103 4.454 4.350 0.000 0.000 0.277 78 T C 1.095 175.763 174.700 -0.052 0.000 0.973 78 T CA -0.766 61.291 62.100 -0.072 0.000 0.949 78 T CB 0.983 69.816 68.868 -0.059 0.000 1.075 78 T HN 0.550 nan 8.240 nan 0.000 0.537 79 E N 0.266 120.440 120.200 -0.042 0.000 2.072 79 E HA -0.084 4.266 4.350 0.000 0.000 0.191 79 E C 2.510 179.099 176.600 -0.018 0.000 0.985 79 E CA 1.064 57.447 56.400 -0.028 0.000 0.801 79 E CB -0.463 29.223 29.700 -0.024 0.000 0.750 79 E HN 0.766 nan 8.360 nan 0.000 0.452 80 A N 2.125 124.933 122.820 -0.021 0.000 1.883 80 A HA -0.250 4.070 4.320 0.000 0.000 0.217 80 A C 1.780 179.362 177.584 -0.004 0.000 1.186 80 A CA 1.912 53.941 52.037 -0.015 0.000 0.624 80 A CB -0.473 18.513 19.000 -0.023 0.000 0.822 80 A HN 0.116 nan 8.150 nan 0.000 0.444 81 D N 0.072 120.467 120.400 -0.009 0.000 2.104 81 D HA -0.148 4.493 4.640 0.000 0.000 0.194 81 D C 1.893 178.214 176.300 0.034 0.000 0.994 81 D CA 1.547 55.555 54.000 0.013 0.000 0.830 81 D CB -0.393 40.410 40.800 0.006 0.000 0.959 81 D HN 0.566 nan 8.370 nan 0.000 0.452 82 I N 1.067 121.647 120.570 0.017 0.000 2.252 82 I HA -0.203 3.968 4.170 0.000 0.000 0.245 82 I C 2.333 178.468 176.117 0.030 0.000 1.102 82 I CA 0.937 62.252 61.300 0.025 0.000 1.385 82 I CB -0.255 37.748 38.000 0.006 0.000 1.064 82 I HN -0.038 nan 8.210 nan 0.000 0.414 83 E N 0.812 121.024 120.200 0.019 0.000 2.005 83 E HA -0.285 4.065 4.350 0.000 0.000 0.198 83 E C 2.145 178.765 176.600 0.033 0.000 1.010 83 E CA 1.469 57.882 56.400 0.020 0.000 0.825 83 E CB -0.357 29.350 29.700 0.010 0.000 0.769 83 E HN 0.223 nan 8.360 nan 0.000 0.456 84 L N 1.052 122.297 121.223 0.036 0.000 2.089 84 L HA -0.180 4.160 4.340 0.000 0.000 0.213 84 L C 2.120 179.036 176.870 0.077 0.000 1.079 84 L CA 2.372 57.244 54.840 0.053 0.000 0.758 84 L CB -1.003 41.089 42.059 0.055 0.000 0.891 84 L HN 0.199 nan 8.230 nan 0.000 0.433 85 G N -1.228 107.621 108.800 0.081 0.000 2.404 85 G HA2 -0.239 3.721 3.960 0.000 0.000 0.215 85 G HA3 -0.239 3.721 3.960 0.000 0.000 0.215 85 G C 1.740 176.687 174.900 0.078 0.000 1.174 85 G CA 0.637 45.795 45.100 0.097 0.000 0.780 85 G HN 0.413 nan 8.290 nan 0.000 0.537 86 R N 0.669 121.205 120.500 0.060 0.000 2.189 86 R HA -0.004 4.336 4.340 0.000 0.000 0.218 86 R C 2.762 179.090 176.300 0.047 0.000 1.074 86 R CA 1.127 57.257 56.100 0.050 0.000 0.991 86 R CB -0.119 30.205 30.300 0.039 0.000 0.883 86 R HN 0.489 nan 8.270 nan 0.000 0.457 87 S N -0.133 115.597 115.700 0.049 0.000 2.607 87 S HA 0.036 4.506 4.470 0.000 0.000 0.224 87 S C 0.736 175.369 174.600 0.055 0.000 0.969 87 S CA -0.192 58.035 58.200 0.045 0.000 0.927 87 S CB 0.140 63.364 63.200 0.041 0.000 0.772 87 S HN -0.092 nan 8.310 nan 0.000 0.533 88 V N 3.203 123.157 119.914 0.066 0.000 2.432 88 V HA 0.338 4.458 4.120 0.000 0.000 0.275 88 V C -0.193 175.936 176.094 0.058 0.000 1.043 88 V CA -0.594 61.751 62.300 0.074 0.000 0.925 88 V CB 1.345 33.224 31.823 0.094 0.000 0.985 88 V HN 0.434 nan 8.190 nan 0.000 0.466 89 Q N 3.654 123.485 119.800 0.052 0.000 2.243 89 Q HA 0.390 4.730 4.340 0.000 0.000 0.252 89 Q C 1.151 177.174 176.000 0.037 0.000 0.909 89 Q CA -0.413 55.414 55.803 0.041 0.000 0.922 89 Q CB 1.825 30.584 28.738 0.035 0.000 1.215 89 Q HN 0.627 nan 8.270 nan 0.000 0.427 90 L N 1.328 122.571 121.223 0.032 0.000 2.034 90 L HA -0.285 4.055 4.340 0.000 0.000 0.217 90 L C 1.765 178.648 176.870 0.023 0.000 1.077 90 L CA 1.897 56.754 54.840 0.028 0.000 0.769 90 L CB -0.487 41.586 42.059 0.024 0.000 0.890 90 L HN 0.851 nan 8.230 nan 0.000 0.435 91 G N -1.790 107.023 108.800 0.022 0.000 2.708 91 G HA2 -0.209 3.751 3.960 0.000 0.000 0.210 91 G HA3 -0.209 3.751 3.960 0.000 0.000 0.210 91 G C 1.400 176.311 174.900 0.020 0.000 1.141 91 G CA 0.100 45.211 45.100 0.018 0.000 0.788 91 G HN 0.423 nan 8.290 nan 0.000 0.531 92 Q N -0.863 118.953 119.800 0.027 0.000 2.408 92 Q HA 0.274 4.615 4.340 0.000 0.000 0.205 92 Q C 0.522 176.530 176.000 0.013 0.000 0.919 92 Q CA -0.197 55.626 55.803 0.033 0.000 0.932 92 Q CB 0.095 28.867 28.738 0.056 0.000 1.058 92 Q HN 0.385 nan 8.270 nan 0.000 0.517 93 L N -0.244 120.982 121.223 0.004 0.000 2.357 93 L HA 0.156 4.497 4.340 0.000 0.000 0.273 93 L C 1.199 178.052 176.870 -0.029 0.000 1.080 93 L CA -0.520 54.309 54.840 -0.017 0.000 0.803 93 L CB 1.124 43.183 42.059 0.000 0.000 1.174 93 L HN -0.123 nan 8.230 nan 0.000 0.443 94 V N -0.301 119.579 119.914 -0.056 0.000 2.488 94 V HA -0.091 4.029 4.120 0.000 0.000 0.246 94 V C 0.246 176.322 176.094 -0.031 0.000 1.046 94 V CA 1.422 63.689 62.300 -0.055 0.000 1.053 94 V CB -0.369 31.400 31.823 -0.090 0.000 0.679 94 V HN 0.844 nan 8.190 nan 0.000 0.458 95 D N -0.823 119.565 120.400 -0.020 0.000 2.593 95 D HA 0.262 4.903 4.640 0.000 0.000 0.251 95 D C 0.794 177.100 176.300 0.011 0.000 1.140 95 D CA 0.223 54.223 54.000 -0.000 0.000 0.855 95 D CB 1.993 42.799 40.800 0.010 0.000 1.267 95 D HN 0.191 nan 8.370 nan 0.000 0.532 96 T N 0.629 115.190 114.554 0.012 0.000 3.060 96 T HA 0.117 4.467 4.350 0.000 0.000 0.249 96 T C 0.817 175.530 174.700 0.023 0.000 1.079 96 T CA -0.414 61.697 62.100 0.018 0.000 1.013 96 T CB -0.133 68.744 68.868 0.015 0.000 0.975 96 T HN 0.270 nan 8.240 nan 0.000 0.518 97 N N 1.014 119.727 118.700 0.023 0.000 2.529 97 N HA 0.366 5.106 4.740 0.000 0.000 0.278 97 N C 1.294 176.824 175.510 0.033 0.000 1.146 97 N CA 0.363 53.428 53.050 0.025 0.000 0.980 97 N CB 1.599 40.099 38.487 0.022 0.000 1.124 97 N HN 0.234 nan 8.380 nan 0.000 0.458 98 A N 3.761 126.602 122.820 0.034 0.000 2.067 98 A HA -0.057 4.263 4.320 0.000 0.000 0.219 98 A C 0.680 178.289 177.584 0.041 0.000 1.158 98 A CA 0.518 52.579 52.037 0.039 0.000 0.661 98 A CB -0.116 18.907 19.000 0.038 0.000 0.801 98 A HN 0.812 nan 8.150 nan 0.000 0.452 99 R N -0.536 119.987 120.500 0.039 0.000 3.405 99 R HA -0.162 4.178 4.340 0.000 0.000 0.258 99 R C -0.576 175.754 176.300 0.050 0.000 1.030 99 R CA 0.921 57.047 56.100 0.043 0.000 0.691 99 R CB -2.693 27.634 30.300 0.046 0.000 1.093 99 R HN 0.654 nan 8.270 nan 0.000 0.448 100 N N 0.008 118.734 118.700 0.044 0.000 2.479 100 N HA 0.391 5.131 4.740 0.000 0.000 0.261 100 N C 0.690 176.225 175.510 0.042 0.000 0.979 100 N CA 0.444 53.520 53.050 0.043 0.000 0.930 100 N CB 1.529 40.039 38.487 0.038 0.000 1.172 100 N HN 0.186 nan 8.380 nan 0.000 0.499 101 A N 3.617 126.467 122.820 0.049 0.000 2.172 101 A HA -0.066 4.254 4.320 0.000 0.000 0.216 101 A C 1.432 179.036 177.584 0.033 0.000 1.154 101 A CA 0.785 52.850 52.037 0.047 0.000 0.701 101 A CB -0.144 18.897 19.000 0.068 0.000 0.789 101 A HN 0.721 nan 8.150 nan 0.000 0.465 102 N N -0.096 118.620 118.700 0.026 0.000 2.463 102 N HA 0.102 4.842 4.740 0.000 0.000 0.181 102 N C 0.766 176.290 175.510 0.024 0.000 1.078 102 N CA 1.103 54.165 53.050 0.020 0.000 0.902 102 N CB 0.042 38.540 38.487 0.017 0.000 0.970 102 N HN 0.807 nan 8.380 nan 0.000 0.451 103 I N -2.953 117.633 120.570 0.027 0.000 3.516 103 I HA 0.423 4.593 4.170 0.000 0.000 0.302 103 I C -0.486 175.645 176.117 0.024 0.000 1.143 103 I CA -1.060 60.255 61.300 0.026 0.000 1.003 103 I CB 0.935 38.952 38.000 0.028 0.000 1.347 103 I HN -0.346 nan 8.210 nan 0.000 0.486 104 D N 1.036 121.449 120.400 0.022 0.000 2.472 104 D HA 0.217 4.858 4.640 0.000 0.000 0.237 104 D C 1.103 177.416 176.300 0.021 0.000 1.141 104 D CA 0.817 54.829 54.000 0.020 0.000 0.875 104 D CB 1.612 42.423 40.800 0.018 0.000 1.192 104 D HN 0.700 nan 8.370 nan 0.000 0.450 105 A N 3.073 125.904 122.820 0.019 0.000 2.070 105 A HA -0.009 4.312 4.320 0.000 0.000 0.220 105 A C 1.954 179.549 177.584 0.018 0.000 1.159 105 A CA 1.576 53.624 52.037 0.019 0.000 0.656 105 A CB -0.562 18.447 19.000 0.015 0.000 0.800 105 A HN 0.658 nan 8.150 nan 0.000 0.453 106 G N -0.974 107.837 108.800 0.017 0.000 2.838 106 G HA2 0.382 4.342 3.960 0.000 0.000 0.210 106 G HA3 0.382 4.342 3.960 0.000 0.000 0.210 106 G C 0.795 175.706 174.900 0.018 0.000 1.153 106 G CA 0.542 45.652 45.100 0.016 0.000 0.778 106 G HN 0.801 nan 8.290 nan 0.000 0.539 107 A N 0.390 123.222 122.820 0.021 0.000 2.615 107 A HA 0.257 4.578 4.320 0.000 0.000 0.230 107 A C 0.231 177.830 177.584 0.025 0.000 1.062 107 A CA 0.405 52.456 52.037 0.024 0.000 0.758 107 A CB 0.174 19.190 19.000 0.027 0.000 0.995 107 A HN 0.443 nan 8.150 nan 0.000 0.511 108 E N 0.302 120.518 120.200 0.026 0.000 2.242 108 E HA 0.448 4.798 4.350 0.000 0.000 0.275 108 E C 0.402 177.022 176.600 0.034 0.000 1.002 108 E CA -0.148 56.269 56.400 0.028 0.000 0.841 108 E CB 1.383 31.098 29.700 0.025 0.000 1.109 108 E HN 0.731 nan 8.360 nan 0.000 0.394 109 A N 2.478 125.319 122.820 0.035 0.000 2.253 109 A HA -0.017 4.304 4.320 0.000 0.000 0.225 109 A C 0.678 178.291 177.584 0.048 0.000 1.521 109 A CA 0.094 52.157 52.037 0.043 0.000 1.494 109 A CB -1.482 17.544 19.000 0.043 0.000 0.804 109 A HN 0.547 nan 8.150 nan 0.000 0.614 110 T N -3.473 111.108 114.554 0.045 0.000 2.899 110 T HA 0.139 4.489 4.350 0.000 0.000 0.295 110 T C 0.888 175.622 174.700 0.056 0.000 1.033 110 T CA 0.041 62.170 62.100 0.048 0.000 1.084 110 T CB 1.204 70.097 68.868 0.041 0.000 0.979 110 T HN 0.399 nan 8.240 nan 0.000 0.532 111 D N 0.764 121.201 120.400 0.061 0.000 2.149 111 D HA -0.182 4.458 4.640 0.000 0.000 0.198 111 D C 1.699 178.038 176.300 0.065 0.000 0.990 111 D CA 1.494 55.536 54.000 0.070 0.000 0.839 111 D CB 0.113 40.955 40.800 0.069 0.000 0.948 111 D HN 0.632 nan 8.370 nan 0.000 0.460 112 Q N 0.239 120.072 119.800 0.055 0.000 2.167 112 Q HA -0.019 4.321 4.340 0.000 0.000 0.202 112 Q C 1.484 177.517 176.000 0.055 0.000 0.970 112 Q CA 0.768 56.602 55.803 0.052 0.000 0.855 112 Q CB -0.159 28.604 28.738 0.043 0.000 0.911 112 Q HN 0.182 nan 8.270 nan 0.000 0.438 113 N N -0.236 118.495 118.700 0.052 0.000 2.383 113 N HA 0.023 4.763 4.740 0.000 0.000 0.192 113 N C 0.427 175.970 175.510 0.055 0.000 1.141 113 N CA 0.238 53.318 53.050 0.050 0.000 0.851 113 N CB 0.426 38.939 38.487 0.043 0.000 0.976 113 N HN 0.096 nan 8.380 nan 0.000 0.465 114 R N -0.653 119.886 120.500 0.065 0.000 2.446 114 R HA 0.161 4.501 4.340 0.000 0.000 0.254 114 R C 0.399 176.748 176.300 0.082 0.000 0.918 114 R CA 0.220 56.361 56.100 0.068 0.000 1.069 114 R CB 0.317 30.663 30.300 0.076 0.000 1.194 114 R HN 0.198 nan 8.270 nan 0.000 0.534 115 T N -2.985 111.625 114.554 0.093 0.000 2.949 115 T HA 0.459 4.810 4.350 0.000 0.000 0.287 115 T C 1.350 176.133 174.700 0.138 0.000 1.034 115 T CA -0.802 61.374 62.100 0.128 0.000 1.018 115 T CB 1.653 70.601 68.868 0.133 0.000 1.135 115 T HN -0.154 nan 8.240 nan 0.000 0.532 116 L N 0.163 121.509 121.223 0.206 0.000 2.209 116 L HA 0.186 4.527 4.340 0.000 0.000 0.207 116 L C 0.844 177.819 176.870 0.174 0.000 1.094 116 L CA 0.592 55.555 54.840 0.204 0.000 0.790 116 L CB -0.298 41.947 42.059 0.310 0.000 0.932 116 L HN 0.787 nan 8.230 nan 0.000 0.447 117 D N -1.177 119.341 120.400 0.197 0.000 2.326 117 D HA 0.066 4.707 4.640 0.000 0.000 0.251 117 D C 0.426 176.779 176.300 0.088 0.000 1.023 117 D CA -0.540 53.533 54.000 0.122 0.000 0.966 117 D CB 1.423 42.319 40.800 0.161 0.000 1.156 117 D HN -0.058 nan 8.370 nan 0.000 0.494 118 E N -0.201 120.031 120.200 0.053 0.000 2.152 118 E HA -0.061 4.289 4.350 0.000 0.000 0.192 118 E C 1.716 178.340 176.600 0.039 0.000 0.983 118 E CA 0.771 57.196 56.400 0.041 0.000 0.818 118 E CB -0.006 29.710 29.700 0.026 0.000 0.758 118 E HN 0.609 nan 8.360 nan 0.000 0.467 119 A N 0.469 123.312 122.820 0.039 0.000 2.168 119 A HA 0.092 4.412 4.320 0.000 0.000 0.215 119 A C 1.648 179.248 177.584 0.026 0.000 1.152 119 A CA 0.879 52.932 52.037 0.026 0.000 0.716 119 A CB -0.537 18.473 19.000 0.018 0.000 0.794 119 A HN 0.315 nan 8.150 nan 0.000 0.465 120 G N -0.461 108.370 108.800 0.052 0.000 2.295 120 G HA2 -0.298 3.662 3.960 0.000 0.000 0.287 120 G HA3 -0.298 3.662 3.960 0.000 0.000 0.287 120 G C 0.413 175.322 174.900 0.015 0.000 1.055 120 G CA 0.786 45.920 45.100 0.057 0.000 0.922 120 G HN 0.661 nan 8.290 nan 0.000 0.503 121 E N -1.678 118.504 120.200 -0.030 0.000 2.307 121 E HA 0.134 4.484 4.350 0.000 0.000 0.195 121 E C 0.344 176.707 176.600 -0.395 0.000 0.975 121 E CA -0.407 55.847 56.400 -0.243 0.000 0.878 121 E CB 0.244 29.727 29.700 -0.361 0.000 0.845 121 E HN 0.606 nan 8.360 nan 0.000 0.488 122 W N 1.700 123.067 121.300 0.113 0.000 2.288 122 W HA 0.316 4.977 4.660 0.000 0.000 0.325 122 W C -0.774 175.820 176.519 0.125 0.000 1.019 122 W CA -0.839 56.601 57.345 0.158 0.000 1.403 122 W CB 0.634 30.270 29.460 0.293 0.000 1.226 122 W HN -0.015 nan 8.180 nan 0.000 0.391 123 L N 5.423 126.803 121.223 0.260 0.000 2.257 123 L HA 0.629 4.970 4.340 0.000 0.000 0.290 123 L C -0.764 176.214 176.870 0.180 0.000 1.044 123 L CA -0.608 54.349 54.840 0.195 0.000 0.810 123 L CB 0.771 42.943 42.059 0.187 0.000 1.193 123 L HN 0.109 nan 8.230 nan 0.000 0.425 124 V N 7.370 127.346 119.914 0.102 0.000 2.407 124 V HA 0.633 4.753 4.120 0.000 0.000 0.291 124 V C 0.006 176.046 176.094 -0.090 0.000 1.018 124 V CA -0.403 61.902 62.300 0.008 0.000 0.842 124 V CB 1.315 33.111 31.823 -0.045 0.000 0.996 124 V HN 0.919 nan 8.190 nan 0.000 0.426 125 M N 2.170 121.681 119.600 -0.148 0.000 2.644 125 M HA 0.604 5.085 4.480 0.000 0.000 0.273 125 M C -1.883 174.217 176.300 -0.334 0.000 1.253 125 M CA -0.771 54.393 55.300 -0.227 0.000 0.852 125 M CB 2.035 34.512 32.600 -0.205 0.000 1.708 125 M HN 0.363 nan 8.290 nan 0.000 0.471 126 W N 1.007 122.138 121.300 -0.281 0.000 2.368 126 W HA 0.475 5.135 4.660 0.000 0.000 0.316 126 W C 1.133 177.245 176.519 -0.678 0.000 1.375 126 W CA -0.023 57.112 57.345 -0.350 0.000 1.261 126 W CB 0.879 30.197 29.460 -0.238 0.000 1.298 126 W HN 0.862 nan 8.180 nan 0.000 0.539 127 G N 3.198 111.511 108.800 -0.811 0.000 3.452 127 G HA2 0.247 4.207 3.960 0.000 0.000 0.258 127 G HA3 0.247 4.207 3.960 0.000 0.000 0.258 127 G C -0.624 173.868 174.900 -0.680 0.000 1.305 127 G CA -0.288 43.762 45.100 -1.749 0.000 1.514 127 G HN 0.283 nan 8.290 nan 0.000 0.593 128 V N 0.860 120.550 119.914 -0.373 0.000 2.304 128 V HA 0.158 4.278 4.120 0.000 0.000 0.278 128 V C 0.698 176.682 176.094 -0.184 0.000 1.018 128 V CA -1.515 60.659 62.300 -0.210 0.000 0.814 128 V CB 0.804 32.517 31.823 -0.184 0.000 1.021 128 V HN 0.376 nan 8.190 nan 0.000 0.440 129 C N 5.014 124.244 119.300 -0.117 0.000 2.502 129 C HA 0.035 4.495 4.460 0.000 0.000 0.404 129 C C 2.243 177.262 174.990 0.049 0.000 1.409 129 C CA 1.009 60.035 59.018 0.012 0.000 1.648 129 C CB 0.171 27.989 27.740 0.129 0.000 2.571 129 C HN 1.071 nan 8.230 nan 0.000 0.601 130 T N 1.935 116.570 114.554 0.135 0.000 3.160 130 T HA -0.058 4.293 4.350 0.000 0.000 0.257 130 T C 1.415 176.186 174.700 0.119 0.000 1.147 130 T CA 1.518 63.671 62.100 0.088 0.000 1.064 130 T CB -0.483 68.448 68.868 0.105 0.000 0.949 130 T HN 0.948 nan 8.240 nan 0.000 0.526 131 H N 1.199 120.298 119.070 0.049 0.000 2.320 131 H HA 0.243 4.799 4.556 0.000 0.000 0.312 131 H C 0.909 176.227 175.328 -0.015 0.000 1.051 131 H CA 0.867 56.921 56.048 0.010 0.000 1.339 131 H CB 0.002 29.782 29.762 0.030 0.000 1.437 131 H HN 0.312 nan 8.280 nan 0.000 0.538 132 L N 0.082 121.170 121.223 -0.224 0.000 3.267 132 L HA 0.260 4.600 4.340 0.000 0.000 0.289 132 L C 1.004 177.819 176.870 -0.092 0.000 1.260 132 L CA 0.466 55.144 54.840 -0.270 0.000 1.034 132 L CB 1.595 43.388 42.059 -0.443 0.000 1.413 132 L HN 0.843 nan 8.230 nan 0.000 0.594 133 G N -0.814 107.958 108.800 -0.047 0.000 2.258 133 G HA2 -0.264 3.696 3.960 0.000 0.000 0.233 133 G HA3 -0.264 3.696 3.960 0.000 0.000 0.233 133 G C 0.543 175.427 174.900 -0.027 0.000 1.006 133 G CA -0.047 45.022 45.100 -0.052 0.000 0.620 133 G HN 0.303 nan 8.290 nan 0.000 0.511 134 c N 0.997 119.605 118.600 0.012 0.000 2.775 134 c HA 0.548 5.118 4.570 0.000 0.000 0.391 134 c C 1.552 175.651 174.090 0.016 0.000 1.295 134 c CA 0.892 57.231 56.329 0.017 0.000 2.119 134 c CB 1.076 43.598 42.510 0.020 0.000 2.705 134 c HN 0.680 nan 8.230 nan 0.000 0.710 135 S N 2.003 117.734 115.700 0.052 0.000 2.422 135 S HA 0.427 4.897 4.470 0.000 0.000 0.308 135 S C -2.439 172.281 174.600 0.201 0.000 1.097 135 S CA -0.971 57.293 58.200 0.106 0.000 1.099 135 S CB 0.354 63.667 63.200 0.188 0.000 0.976 135 S HN 0.521 nan 8.310 nan 0.000 0.471 136 P HA 0.221 nan 4.420 nan 0.000 0.271 136 P C -0.679 176.920 177.300 0.499 0.000 1.216 136 P CA -0.226 63.066 63.100 0.320 0.000 0.776 136 P CB 0.332 32.199 31.700 0.278 0.000 0.881 137 I N 1.922 122.710 120.570 0.363 0.000 2.471 137 I HA 0.224 4.395 4.170 0.000 0.000 0.286 137 I C 1.433 177.680 176.117 0.218 0.000 1.079 137 I CA 0.282 61.741 61.300 0.265 0.000 1.398 137 I CB 0.615 38.737 38.000 0.202 0.000 1.403 137 I HN 0.453 nan 8.210 nan 0.000 0.530 138 G N 3.311 112.118 108.800 0.012 0.000 2.882 138 G HA2 0.478 4.439 3.960 0.000 0.000 0.164 138 G HA3 0.478 4.439 3.960 0.000 0.000 0.164 138 G C 0.693 175.349 174.900 -0.407 0.000 1.429 138 G CA -0.213 44.559 45.100 -0.547 0.000 1.059 138 G HN 0.992 nan 8.290 nan 0.000 0.581 139 G N -2.048 106.492 108.800 -0.433 0.000 2.272 139 G HA2 0.110 4.070 3.960 0.000 0.000 0.280 139 G HA3 0.110 4.070 3.960 0.000 0.000 0.280 139 G C 0.395 175.136 174.900 -0.266 0.000 1.067 139 G CA 0.487 45.425 45.100 -0.270 0.000 0.902 139 G HN 1.838 nan 8.290 nan 0.000 0.500 140 V N -1.720 117.963 119.914 -0.384 0.000 5.981 140 V HA -0.223 3.898 4.120 0.000 0.000 0.233 140 V C 0.918 176.913 176.094 -0.165 0.000 0.653 140 V CA 1.572 63.711 62.300 -0.268 0.000 0.677 140 V CB -1.841 29.880 31.823 -0.170 0.000 0.632 140 V HN 1.280 nan 8.190 nan 0.000 0.464 141 S N 1.042 116.653 115.700 -0.149 0.000 2.648 141 S HA 0.956 5.426 4.470 0.000 0.000 0.305 141 S C 0.501 175.168 174.600 0.111 0.000 1.094 141 S CA 0.176 58.366 58.200 -0.016 0.000 0.983 141 S CB 2.056 65.283 63.200 0.044 0.000 1.101 141 S HN 2.282 nan 8.310 nan 0.000 0.514 142 G N 1.180 110.049 108.800 0.115 0.000 2.710 142 G HA2 -0.116 3.844 3.960 0.000 0.000 0.668 142 G HA3 -0.116 3.844 3.960 0.000 0.000 0.668 142 G C -0.831 174.262 174.900 0.322 0.000 1.320 142 G CA -0.458 44.848 45.100 0.343 0.000 0.860 142 G HN 0.623 nan 8.290 nan 0.000 0.538 143 D N -0.264 120.439 120.400 0.506 0.000 2.328 143 D HA 0.260 4.900 4.640 0.000 0.000 0.221 143 D C 0.820 176.897 176.300 -0.371 0.000 1.072 143 D CA 0.645 54.630 54.000 -0.025 0.000 0.850 143 D CB -0.008 40.641 40.800 -0.252 0.000 0.922 143 D HN 0.251 nan 8.370 nan 0.000 0.516 144 F N -0.495 119.531 119.950 0.126 0.000 2.810 144 F HA 0.303 4.831 4.527 0.000 0.000 0.353 144 F C 1.460 177.321 175.800 0.100 0.000 1.227 144 F CA -0.703 57.359 58.000 0.103 0.000 1.210 144 F CB 0.705 39.782 39.000 0.128 0.000 1.039 144 F HN -0.091 nan 8.300 nan 0.000 0.509 145 G N 0.602 109.489 108.800 0.146 0.000 2.225 145 G HA2 -0.172 3.789 3.960 0.000 0.000 0.267 145 G HA3 -0.172 3.789 3.960 0.000 0.000 0.267 145 G C 0.804 175.724 174.900 0.033 0.000 1.024 145 G CA 0.442 45.578 45.100 0.060 0.000 0.784 145 G HN 0.798 nan 8.290 nan 0.000 0.507 146 G N -1.551 107.315 108.800 0.111 0.000 2.665 146 G HA2 0.541 4.501 3.960 0.000 0.000 0.204 146 G HA3 0.541 4.501 3.960 0.000 0.000 0.204 146 G C -0.105 174.647 174.900 -0.248 0.000 1.883 146 G CA -0.070 45.047 45.100 0.029 0.000 0.734 146 G HN 0.339 nan 8.290 nan 0.000 0.811 147 W N -0.680 120.801 121.300 0.301 0.000 2.864 147 W HA 0.670 5.330 4.660 0.000 0.000 0.343 147 W C -1.721 175.033 176.519 0.391 0.000 1.109 147 W CA -0.790 56.732 57.345 0.295 0.000 1.192 147 W CB 2.212 31.827 29.460 0.258 0.000 1.426 147 W HN 0.186 nan 8.180 nan 0.000 0.529 148 F N 2.442 122.585 119.950 0.323 0.000 2.518 148 F HA 0.449 4.977 4.527 0.000 0.000 0.323 148 F C -0.755 175.146 175.800 0.168 0.000 1.129 148 F CA -1.214 56.861 58.000 0.125 0.000 0.920 148 F CB 0.797 39.778 39.000 -0.033 0.000 1.160 148 F HN 0.179 nan 8.300 nan 0.000 0.440 149 C N 10.063 129.012 119.300 -0.584 0.000 2.281 149 C HA 0.423 4.883 4.460 0.000 0.000 0.336 149 C C -1.033 173.434 174.990 -0.872 0.000 1.217 149 C CA -1.657 57.106 59.018 -0.424 0.000 1.730 149 C CB 0.149 27.844 27.740 -0.075 0.000 2.338 149 C HN 0.747 nan 8.230 nan 0.000 0.521 150 P HA 0.006 nan 4.420 nan 0.000 0.233 150 P C 1.383 178.547 177.300 -0.227 0.000 1.167 150 P CA 0.984 63.895 63.100 -0.315 0.000 0.770 150 P CB -0.070 31.612 31.700 -0.030 0.000 0.837 151 c N -0.884 117.563 118.600 -0.255 0.000 2.453 151 c HA -0.050 4.520 4.570 0.000 0.000 0.277 151 c C 1.846 175.496 174.090 -0.733 0.000 1.262 151 c CA 1.173 57.251 56.329 -0.418 0.000 1.718 151 c CB -1.926 40.402 42.510 -0.302 0.000 2.031 151 c HN 0.401 nan 8.230 nan 0.000 0.480 152 H N -2.018 117.050 119.070 -0.003 0.000 3.297 152 H HA 0.354 4.910 4.556 0.000 0.000 0.254 152 H C 1.140 176.450 175.328 -0.031 0.000 1.192 152 H CA 0.622 56.681 56.048 0.018 0.000 1.058 152 H CB 0.063 29.874 29.762 0.081 0.000 1.777 152 H HN 0.357 nan 8.280 nan 0.000 0.696 153 G N 0.912 109.671 108.800 -0.068 0.000 2.165 153 G HA2 -0.278 3.682 3.960 0.000 0.000 0.226 153 G HA3 -0.278 3.682 3.960 0.000 0.000 0.226 153 G C -0.117 174.807 174.900 0.041 0.000 1.035 153 G CA 0.171 45.271 45.100 0.001 0.000 0.744 153 G HN 0.293 nan 8.290 nan 0.000 0.501 154 S N 0.582 116.210 115.700 -0.120 0.000 2.537 154 S HA 0.581 5.052 4.470 0.000 0.000 0.275 154 S C 0.127 174.699 174.600 -0.046 0.000 1.272 154 S CA -0.421 57.743 58.200 -0.060 0.000 1.050 154 S CB 0.597 63.739 63.200 -0.096 0.000 0.961 154 S HN 0.426 nan 8.310 nan 0.000 0.496 155 H N 1.657 120.689 119.070 -0.063 0.000 2.495 155 H HA 0.385 4.942 4.556 0.000 0.000 0.348 155 H C -1.306 173.929 175.328 -0.155 0.000 1.113 155 H CA -0.350 55.785 56.048 0.145 0.000 1.195 155 H CB 1.288 31.228 29.762 0.296 0.000 1.521 155 H HN 0.524 nan 8.280 nan 0.000 0.509 156 Y N 1.094 121.604 120.300 0.351 0.000 2.485 156 Y HA 0.091 4.641 4.550 0.000 0.000 0.345 156 Y C 0.426 176.555 175.900 0.382 0.000 0.998 156 Y CA -0.985 57.285 58.100 0.283 0.000 1.059 156 Y CB 1.321 39.968 38.460 0.311 0.000 1.234 156 Y HN 0.697 nan 8.280 nan 0.000 0.461 157 D N -1.057 119.602 120.400 0.431 0.000 2.447 157 D HA 0.092 4.732 4.640 0.000 0.000 0.265 157 D C 0.967 177.557 176.300 0.485 0.000 1.250 157 D CA -0.298 53.953 54.000 0.420 0.000 1.046 157 D CB 0.304 41.285 40.800 0.302 0.000 1.095 157 D HN 0.397 nan 8.370 nan 0.000 0.555 158 S N -2.183 113.730 115.700 0.355 0.000 2.595 158 S HA 0.089 4.559 4.470 0.000 0.000 0.235 158 S C 1.282 176.118 174.600 0.393 0.000 0.974 158 S CA 0.241 58.652 58.200 0.352 0.000 0.942 158 S CB -0.642 62.664 63.200 0.176 0.000 0.766 158 S HN 0.663 nan 8.310 nan 0.000 0.536 159 A N 0.127 123.148 122.820 0.335 0.000 2.469 159 A HA 0.688 5.009 4.320 0.000 0.000 0.245 159 A C 1.408 179.105 177.584 0.189 0.000 1.221 159 A CA 0.097 52.273 52.037 0.232 0.000 0.946 159 A CB -0.401 18.696 19.000 0.162 0.000 1.049 159 A HN 1.414 nan 8.150 nan 0.000 0.529 160 G N 0.110 109.072 108.800 0.270 0.000 2.160 160 G HA2 -0.242 3.718 3.960 0.000 0.000 0.244 160 G HA3 -0.242 3.718 3.960 0.000 0.000 0.244 160 G C 0.093 175.140 174.900 0.246 0.000 1.022 160 G CA 0.225 45.389 45.100 0.108 0.000 0.741 160 G HN 0.618 nan 8.290 nan 0.000 0.508 161 R N -0.694 119.977 120.500 0.285 0.000 2.428 161 R HA 0.595 4.935 4.340 0.000 0.000 0.294 161 R C 0.323 176.730 176.300 0.178 0.000 1.000 161 R CA -0.994 55.236 56.100 0.218 0.000 0.960 161 R CB 1.305 31.677 30.300 0.118 0.000 1.076 161 R HN 0.241 nan 8.270 nan 0.000 0.475 162 I N 2.486 123.081 120.570 0.042 0.000 2.556 162 I HA 0.020 4.190 4.170 0.000 0.000 0.284 162 I C 0.488 176.428 176.117 -0.296 0.000 1.114 162 I CA 0.393 61.497 61.300 -0.328 0.000 1.418 162 I CB 0.518 38.340 38.000 -0.296 0.000 1.394 162 I HN 0.578 nan 8.210 nan 0.000 0.552 163 R N 5.819 126.048 120.500 -0.451 0.000 2.517 163 R HA 0.328 4.668 4.340 0.000 0.000 0.265 163 R C -0.124 175.865 176.300 -0.518 0.000 0.921 163 R CA -0.097 55.634 56.100 -0.614 0.000 1.054 163 R CB 0.092 29.584 30.300 -1.346 0.000 1.340 163 R HN 0.599 nan 8.270 nan 0.000 0.551 164 K N -0.387 119.805 120.400 -0.346 0.000 2.598 164 K HA 0.416 4.736 4.320 0.000 0.000 0.271 164 K C -0.967 175.602 176.600 -0.053 0.000 0.947 164 K CA 0.246 56.439 56.287 -0.157 0.000 0.854 164 K CB 1.851 34.274 32.500 -0.128 0.000 1.401 164 K HN 0.165 nan 8.250 nan 0.000 0.415 165 G N 2.478 111.261 108.800 -0.028 0.000 2.483 165 G HA2 -0.098 3.862 3.960 0.000 0.000 0.521 165 G HA3 -0.098 3.862 3.960 0.000 0.000 0.521 165 G C -2.307 172.515 174.900 -0.130 0.000 1.278 165 G CA -0.296 44.782 45.100 -0.036 0.000 0.965 165 G HN 0.445 nan 8.290 nan 0.000 0.504 166 P HA 0.372 nan 4.420 nan 0.000 0.240 166 P C 0.926 178.062 177.300 -0.273 0.000 1.190 166 P CA 1.195 64.089 63.100 -0.343 0.000 0.781 166 P CB 0.109 31.407 31.700 -0.669 0.000 0.931 167 A N 3.088 125.793 122.820 -0.191 0.000 2.520 167 A HA 0.217 4.537 4.320 0.000 0.000 0.245 167 A C -0.914 176.652 177.584 -0.029 0.000 1.072 167 A CA -0.792 51.236 52.037 -0.015 0.000 0.761 167 A CB -0.179 18.842 19.000 0.035 0.000 1.004 167 A HN 0.115 nan 8.150 nan 0.000 0.499 168 P HA 0.046 nan 4.420 nan 0.000 0.235 168 P C 0.090 177.397 177.300 0.012 0.000 1.177 168 P CA 0.892 63.995 63.100 0.005 0.000 0.785 168 P CB 0.492 32.203 31.700 0.017 0.000 0.885 169 E N -0.623 119.605 120.200 0.047 0.000 2.450 169 E HA 0.322 4.673 4.350 0.000 0.000 0.272 169 E C -0.504 176.181 176.600 0.142 0.000 0.967 169 E CA -1.047 55.391 56.400 0.064 0.000 0.818 169 E CB 0.751 30.480 29.700 0.050 0.000 1.401 169 E HN -0.103 nan 8.360 nan 0.000 0.450 170 N N 0.894 119.668 118.700 0.123 0.000 2.530 170 N HA 0.197 4.937 4.740 0.000 0.000 0.277 170 N C -0.309 175.271 175.510 0.117 0.000 1.168 170 N CA -0.151 53.003 53.050 0.174 0.000 0.979 170 N CB 0.533 39.084 38.487 0.108 0.000 1.141 170 N HN 0.331 nan 8.380 nan 0.000 0.459 171 L N 2.664 123.913 121.223 0.043 0.000 2.601 171 L HA 0.055 4.395 4.340 0.000 0.000 0.277 171 L C -1.837 175.019 176.870 -0.023 0.000 1.219 171 L CA -1.132 53.637 54.840 -0.119 0.000 0.915 171 L CB -0.348 41.486 42.059 -0.376 0.000 1.160 171 L HN 0.231 nan 8.230 nan 0.000 0.494 172 P HA 0.171 nan 4.420 nan 0.000 0.272 172 P C -0.595 176.803 177.300 0.163 0.000 1.223 172 P CA 0.000 63.179 63.100 0.132 0.000 0.784 172 P CB 0.660 32.466 31.700 0.178 0.000 0.923 173 I N 3.780 124.415 120.570 0.109 0.000 2.362 173 I HA 0.343 4.513 4.170 0.000 0.000 0.289 173 I C -1.984 174.160 176.117 0.044 0.000 0.994 173 I CA -2.550 58.760 61.300 0.017 0.000 1.158 173 I CB 2.074 40.077 38.000 0.005 0.000 1.315 173 I HN 0.215 nan 8.210 nan 0.000 0.451 174 P HA 0.225 nan 4.420 nan 0.000 0.278 174 P C -0.567 176.706 177.300 -0.045 0.000 1.266 174 P CA -0.602 62.496 63.100 -0.002 0.000 0.807 174 P CB 1.095 32.635 31.700 -0.267 0.000 1.094 175 L N 0.420 121.646 121.223 0.004 0.000 2.584 175 L HA 0.293 4.634 4.340 0.000 0.000 0.272 175 L C 0.733 177.527 176.870 -0.127 0.000 1.195 175 L CA 0.522 55.342 54.840 -0.034 0.000 0.920 175 L CB -0.511 41.544 42.059 -0.007 0.000 1.173 175 L HN 0.529 nan 8.230 nan 0.000 0.489 176 A N 5.010 127.752 122.820 -0.129 0.000 2.566 176 A HA 0.805 5.125 4.320 0.000 0.000 0.297 176 A C -1.329 176.176 177.584 -0.132 0.000 1.059 176 A CA -0.827 51.091 52.037 -0.198 0.000 0.691 176 A CB 1.768 20.632 19.000 -0.227 0.000 1.282 176 A HN 0.674 nan 8.150 nan 0.000 0.401 177 K N 1.083 121.383 120.400 -0.167 0.000 2.580 177 K HA 0.473 4.793 4.320 0.000 0.000 0.258 177 K C -1.594 174.956 176.600 -0.084 0.000 0.936 177 K CA -0.684 55.568 56.287 -0.059 0.000 0.852 177 K CB 0.678 33.164 32.500 -0.024 0.000 1.329 177 K HN 0.277 nan 8.250 nan 0.000 0.430 178 F N 2.912 122.779 119.950 -0.137 0.000 2.590 178 F HA 0.003 4.531 4.527 0.000 0.000 0.389 178 F C 1.412 177.161 175.800 -0.085 0.000 1.049 178 F CA -0.302 57.607 58.000 -0.152 0.000 1.199 178 F CB 0.379 39.269 39.000 -0.184 0.000 1.058 178 F HN 0.577 nan 8.300 nan 0.000 0.556 179 I N 2.403 123.006 120.570 0.054 0.000 3.578 179 I HA -0.010 4.161 4.170 0.000 0.000 0.295 179 I C 0.299 176.463 176.117 0.079 0.000 1.280 179 I CA 0.926 62.272 61.300 0.077 0.000 1.347 179 I CB -1.566 36.515 38.000 0.134 0.000 1.051 179 I HN 0.767 nan 8.210 nan 0.000 0.460 180 D N -3.117 117.346 120.400 0.105 0.000 2.918 180 D HA -0.069 4.571 4.640 0.000 0.000 0.342 180 D C 0.729 177.099 176.300 0.115 0.000 1.403 180 D CA -0.420 53.628 54.000 0.079 0.000 0.776 180 D CB 0.711 41.536 40.800 0.041 0.000 1.365 180 D HN -0.267 nan 8.370 nan 0.000 0.468 181 E N -0.415 119.820 120.200 0.057 0.000 2.113 181 E HA -0.217 4.134 4.350 0.000 0.000 0.210 181 E C 1.113 177.766 176.600 0.089 0.000 1.040 181 E CA 2.829 59.254 56.400 0.041 0.000 0.847 181 E CB -0.477 29.237 29.700 0.023 0.000 0.755 181 E HN 0.483 nan 8.360 nan 0.000 0.459 182 T N -0.718 113.886 114.554 0.083 0.000 3.337 182 T HA 0.271 4.622 4.350 0.000 0.000 0.299 182 T C -0.936 173.751 174.700 -0.022 0.000 0.998 182 T CA -0.001 62.136 62.100 0.062 0.000 0.948 182 T CB -0.065 68.829 68.868 0.044 0.000 1.170 182 T HN 0.038 nan 8.240 nan 0.000 0.508 183 T N 2.026 116.561 114.554 -0.031 0.000 2.879 183 T HA 0.603 4.954 4.350 0.000 0.000 0.290 183 T C -0.685 173.835 174.700 -0.299 0.000 0.993 183 T CA -0.413 61.613 62.100 -0.123 0.000 0.975 183 T CB 1.354 70.220 68.868 -0.004 0.000 0.981 183 T HN 0.235 nan 8.240 nan 0.000 0.439 184 I N 2.764 123.053 120.570 -0.467 0.000 2.441 184 I HA 0.410 4.581 4.170 0.000 0.000 0.295 184 I C 0.158 176.015 176.117 -0.434 0.000 0.994 184 I CA -0.824 60.106 61.300 -0.617 0.000 1.144 184 I CB 1.975 39.482 38.000 -0.823 0.000 1.314 184 I HN 0.460 nan 8.210 nan 0.000 0.445 185 Q N 7.129 126.666 119.800 -0.438 0.000 2.372 185 Q HA 0.499 4.840 4.340 0.000 0.000 0.259 185 Q C -1.624 174.024 176.000 -0.586 0.000 0.993 185 Q CA -0.642 54.772 55.803 -0.647 0.000 0.854 185 Q CB 1.185 29.567 28.738 -0.594 0.000 1.231 185 Q HN 0.619 nan 8.270 nan 0.000 0.462 186 L N 3.736 124.533 121.223 -0.710 0.000 2.350 186 L HA 0.648 4.989 4.340 0.000 0.000 0.275 186 L C 0.841 177.330 176.870 -0.635 0.000 1.099 186 L CA 0.175 54.580 54.840 -0.726 0.000 0.808 186 L CB 0.974 42.388 42.059 -1.074 0.000 1.149 186 L HN 1.009 nan 8.230 nan 0.000 0.442 187 G N 0.000 108.618 108.800 -0.303 0.000 5.446 187 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 187 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 187 G CA 0.000 45.100 45.100 0.000 0.000 0.502 187 G HN 0.000 nan 8.290 nan 0.000 0.925