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_L 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 0.000 174.877 174.900 -0.039 0.000 0.946 9 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 10 T N 1.609 116.148 114.554 -0.026 0.000 3.278 10 T HA 0.236 4.586 4.350 0.000 0.000 0.251 10 T C 1.882 176.602 174.700 0.033 0.000 1.039 10 T CA 0.094 62.189 62.100 -0.008 0.000 0.935 10 T CB 0.110 68.975 68.868 -0.006 0.000 1.034 10 T HN 0.245 nan 8.240 nan 0.000 0.575 11 R N 1.326 121.829 120.500 0.005 0.000 2.066 11 R HA 0.042 4.382 4.340 0.000 0.000 0.224 11 R C 2.582 178.914 176.300 0.053 0.000 1.122 11 R CA 0.880 57.001 56.100 0.035 0.000 0.974 11 R CB -0.005 30.294 30.300 -0.000 0.000 0.871 11 R HN 0.422 nan 8.270 nan 0.000 0.435 12 R N 0.011 120.460 120.500 -0.085 0.000 2.161 12 R HA 0.049 4.389 4.340 0.000 0.000 0.213 12 R C 1.239 177.230 176.300 -0.516 0.000 1.055 12 R CA 1.405 57.325 56.100 -0.300 0.000 0.996 12 R CB -0.192 29.895 30.300 -0.354 0.000 0.901 12 R HN 0.029 nan 8.270 nan 0.000 0.456 13 D N 0.568 120.815 120.400 -0.255 0.000 2.149 13 D HA -0.139 4.501 4.640 0.000 0.000 0.201 13 D C 1.477 177.759 176.300 -0.030 0.000 0.972 13 D CA 0.832 54.729 54.000 -0.172 0.000 0.835 13 D CB -0.021 40.732 40.800 -0.080 0.000 0.966 13 D HN 0.265 nan 8.370 nan 0.000 0.476 14 F N 0.564 120.482 119.950 -0.053 0.000 2.134 14 F HA -0.103 4.424 4.527 0.000 0.000 0.299 14 F C 1.820 177.692 175.800 0.120 0.000 1.097 14 F CA 0.843 58.873 58.000 0.049 0.000 1.264 14 F CB -0.558 38.453 39.000 0.019 0.000 1.001 14 F HN 0.033 nan 8.300 nan 0.000 0.479 15 L N 0.206 121.277 121.223 -0.254 0.000 1.970 15 L HA -0.257 4.083 4.340 0.000 0.000 0.212 15 L C 2.318 179.138 176.870 -0.084 0.000 1.071 15 L CA 1.975 56.660 54.840 -0.259 0.000 0.751 15 L CB -1.533 40.564 42.059 0.064 0.000 0.889 15 L HN 0.221 nan 8.230 nan 0.000 0.432 16 Y N -1.431 118.802 120.300 -0.112 0.000 2.241 16 Y HA -0.291 4.259 4.550 0.000 0.000 0.286 16 Y C 2.593 178.450 175.900 -0.072 0.000 1.166 16 Y CA 1.301 59.362 58.100 -0.065 0.000 1.203 16 Y CB -1.422 37.035 38.460 -0.005 0.000 0.977 16 Y HN 0.361 nan 8.280 nan 0.000 0.529 17 Y N -0.030 120.222 120.300 -0.079 0.000 2.184 17 Y HA -0.001 4.549 4.550 0.000 0.000 0.290 17 Y C 2.499 178.267 175.900 -0.221 0.000 1.129 17 Y CA 1.155 59.178 58.100 -0.129 0.000 1.144 17 Y CB -0.593 37.796 38.460 -0.118 0.000 0.995 17 Y HN -0.007 nan 8.280 nan 0.000 0.513 18 A N -1.076 121.487 122.820 -0.428 0.000 1.972 18 A HA -0.146 4.174 4.320 0.000 0.000 0.219 18 A C 2.215 179.642 177.584 -0.262 0.000 1.169 18 A CA 2.112 53.884 52.037 -0.442 0.000 0.635 18 A CB -1.210 17.335 19.000 -0.759 0.000 0.810 18 A HN 0.483 nan 8.150 nan 0.000 0.446 19 T N 0.166 114.598 114.554 -0.204 0.000 2.639 19 T HA -0.008 4.342 4.350 0.000 0.000 0.261 19 T C 2.302 176.923 174.700 -0.131 0.000 1.053 19 T CA 1.759 63.788 62.100 -0.119 0.000 1.158 19 T CB -0.557 68.270 68.868 -0.068 0.000 0.863 19 T HN 0.598 nan 8.240 nan 0.000 0.413 20 A N 1.232 123.966 122.820 -0.143 0.000 1.986 20 A HA -0.008 4.312 4.320 0.000 0.000 0.220 20 A C 2.530 180.005 177.584 -0.182 0.000 1.171 20 A CA 2.123 54.073 52.037 -0.146 0.000 0.640 20 A CB -1.395 17.523 19.000 -0.138 0.000 0.811 20 A HN 0.545 nan 8.150 nan 0.000 0.451 21 G N -0.630 108.013 108.800 -0.261 0.000 2.421 21 G HA2 0.002 3.962 3.960 0.000 0.000 0.216 21 G HA3 0.002 3.962 3.960 0.000 0.000 0.216 21 G C 1.769 176.585 174.900 -0.140 0.000 1.171 21 G CA 1.416 46.368 45.100 -0.246 0.000 0.775 21 G HN 0.833 nan 8.290 nan 0.000 0.543 22 A N 0.902 123.653 122.820 -0.114 0.000 1.933 22 A HA 0.150 4.470 4.320 0.000 0.000 0.218 22 A C 2.673 180.222 177.584 -0.059 0.000 1.175 22 A CA 2.125 54.121 52.037 -0.068 0.000 0.628 22 A CB -1.120 17.848 19.000 -0.053 0.000 0.814 22 A HN 0.541 nan 8.150 nan 0.000 0.444 23 G N -0.268 108.490 108.800 -0.070 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 1.848 176.719 174.900 -0.049 0.000 1.218 23 G CA 1.951 47.018 45.100 -0.056 0.000 0.787 23 G HN 0.928 nan 8.290 nan 0.000 0.571 24 A N -0.174 122.608 122.820 -0.063 0.000 1.915 24 A HA -0.109 4.211 4.320 0.000 0.000 0.220 24 A C 2.651 180.213 177.584 -0.036 0.000 1.198 24 A CA 2.495 54.501 52.037 -0.051 0.000 0.647 24 A CB -0.927 18.032 19.000 -0.069 0.000 0.825 24 A HN 0.383 nan 8.150 nan 0.000 0.456 25 V N -0.491 119.398 119.914 -0.041 0.000 2.295 25 V HA -0.249 3.871 4.120 0.000 0.000 0.246 25 V C 3.066 179.154 176.094 -0.010 0.000 1.049 25 V CA 2.090 64.374 62.300 -0.026 0.000 1.024 25 V CB -1.268 30.538 31.823 -0.028 0.000 0.648 25 V HN 0.675 nan 8.190 nan 0.000 0.447 26 A N -0.419 122.393 122.820 -0.013 0.000 1.902 26 A HA -0.238 4.082 4.320 0.000 0.000 0.217 26 A C 2.397 179.984 177.584 0.005 0.000 1.181 26 A CA 2.564 54.599 52.037 -0.003 0.000 0.623 26 A CB -1.048 17.947 19.000 -0.010 0.000 0.818 26 A HN 0.506 nan 8.150 nan 0.000 0.443 27 T N -0.168 114.385 114.554 -0.002 0.000 2.652 27 T HA -0.097 4.253 4.350 0.000 0.000 0.267 27 T C 1.985 176.699 174.700 0.023 0.000 1.039 27 T CA 1.705 63.807 62.100 0.004 0.000 1.153 27 T CB -0.783 68.081 68.868 -0.006 0.000 0.863 27 T HN 0.603 nan 8.240 nan 0.000 0.428 28 G N 1.037 109.851 108.800 0.023 0.000 2.418 28 G HA2 -0.064 3.896 3.960 0.000 0.000 0.217 28 G HA3 -0.064 3.896 3.960 0.000 0.000 0.217 28 G C 1.828 176.781 174.900 0.088 0.000 1.158 28 G CA 0.909 46.039 45.100 0.049 0.000 0.771 28 G HN 0.598 nan 8.290 nan 0.000 0.545 29 A N 0.811 123.671 122.820 0.066 0.000 2.024 29 A HA 0.278 4.598 4.320 0.000 0.000 0.220 29 A C 2.678 180.318 177.584 0.094 0.000 1.164 29 A CA 2.216 54.307 52.037 0.089 0.000 0.643 29 A CB -0.450 18.582 19.000 0.052 0.000 0.806 29 A HN 0.733 nan 8.150 nan 0.000 0.451 30 A N -1.037 121.820 122.820 0.061 0.000 1.943 30 A HA 0.217 4.537 4.320 0.000 0.000 0.213 30 A C 2.142 179.749 177.584 0.038 0.000 1.181 30 A CA 1.212 53.271 52.037 0.037 0.000 0.653 30 A CB -0.539 18.471 19.000 0.017 0.000 0.833 30 A HN 0.289 nan 8.150 nan 0.000 0.451 31 V N -0.878 119.075 119.914 0.065 0.000 2.307 31 V HA -0.249 3.871 4.120 0.000 0.000 0.245 31 V C 2.208 178.366 176.094 0.107 0.000 1.045 31 V CA 1.643 63.984 62.300 0.068 0.000 1.024 31 V CB -0.944 30.924 31.823 0.075 0.000 0.651 31 V HN 0.845 nan 8.190 nan 0.000 0.449 32 W N 2.798 124.088 121.300 -0.016 0.000 2.302 32 W HA -0.189 4.471 4.660 0.000 0.000 0.320 32 W C -0.442 176.068 176.519 -0.015 0.000 1.241 32 W CA 2.255 59.591 57.345 -0.016 0.000 1.264 32 W CB -1.481 27.970 29.460 -0.015 0.000 1.154 32 W HN 0.315 nan 8.180 nan 0.000 0.483 33 P HA -0.188 nan 4.420 nan 0.000 0.220 33 P C 1.874 178.971 177.300 -0.338 0.000 1.148 33 P CA 1.546 64.376 63.100 -0.450 0.000 0.803 33 P CB -0.457 31.125 31.700 -0.195 0.000 0.782 34 L N -1.307 119.792 121.223 -0.208 0.000 2.201 34 L HA -0.070 4.270 4.340 0.000 0.000 0.212 34 L C 2.639 179.401 176.870 -0.181 0.000 1.105 34 L CA 1.026 55.776 54.840 -0.149 0.000 0.775 34 L CB -0.497 41.515 42.059 -0.078 0.000 0.913 34 L HN -0.093 nan 8.230 nan 0.000 0.440 35 I N -0.664 119.759 120.570 -0.246 0.000 2.385 35 I HA -0.222 3.948 4.170 0.000 0.000 0.244 35 I C 2.245 178.122 176.117 -0.400 0.000 1.089 35 I CA 0.946 62.103 61.300 -0.237 0.000 1.410 35 I CB -0.261 37.673 38.000 -0.110 0.000 1.117 35 I HN 0.301 nan 8.210 nan 0.000 0.429 36 N N 1.065 119.284 118.700 -0.802 0.000 2.443 36 N HA -0.231 4.509 4.740 0.000 0.000 0.184 36 N C 1.742 177.013 175.510 -0.399 0.000 1.037 36 N CA 0.845 53.417 53.050 -0.796 0.000 0.896 36 N CB 0.205 37.889 38.487 -1.337 0.000 0.959 36 N HN 0.430 nan 8.380 nan 0.000 0.442 37 Q N -0.054 119.558 119.800 -0.315 0.000 2.291 37 Q HA -0.052 4.288 4.340 0.000 0.000 0.205 37 Q C 1.603 177.516 176.000 -0.144 0.000 0.970 37 Q CA 1.212 56.899 55.803 -0.193 0.000 0.876 37 Q CB -0.335 28.310 28.738 -0.155 0.000 0.935 37 Q HN 0.375 nan 8.270 nan 0.000 0.455 38 M N 0.245 119.755 119.600 -0.150 0.000 2.558 38 M HA 0.076 4.556 4.480 0.000 0.000 0.255 38 M C -0.243 176.003 176.300 -0.090 0.000 1.113 38 M CA 0.115 55.352 55.300 -0.104 0.000 1.097 38 M CB 0.109 32.655 32.600 -0.090 0.000 1.426 38 M HN 0.269 nan 8.290 nan 0.000 0.488 39 N N 0.426 119.063 118.700 -0.106 0.000 2.444 39 N HA 0.129 4.869 4.740 0.000 0.000 0.255 39 N C -2.425 173.050 175.510 -0.060 0.000 1.255 39 N CA -1.231 51.778 53.050 -0.069 0.000 0.933 39 N CB 0.301 38.755 38.487 -0.054 0.000 1.143 39 N HN -0.125 nan 8.380 nan 0.000 0.453 40 P HA -0.081 nan 4.420 nan 0.000 0.259 40 P C -0.676 176.600 177.300 -0.040 0.000 1.163 40 P CA 0.259 63.333 63.100 -0.043 0.000 0.760 40 P CB 0.318 31.994 31.700 -0.041 0.000 0.762 41 S N 2.391 118.067 115.700 -0.040 0.000 2.632 41 S HA 0.472 4.942 4.470 0.000 0.000 0.267 41 S C 1.525 176.110 174.600 -0.026 0.000 1.276 41 S CA -0.178 58.001 58.200 -0.035 0.000 0.998 41 S CB 1.067 64.246 63.200 -0.036 0.000 0.953 41 S HN 0.453 nan 8.310 nan 0.000 0.547 42 A N 1.282 124.089 122.820 -0.021 0.000 1.986 42 A HA -0.197 4.123 4.320 0.000 0.000 0.220 42 A C 1.914 179.491 177.584 -0.011 0.000 1.171 42 A CA 1.901 53.930 52.037 -0.013 0.000 0.640 42 A CB -1.151 17.843 19.000 -0.010 0.000 0.811 42 A HN 0.987 nan 8.150 nan 0.000 0.451 43 D N -0.422 119.970 120.400 -0.013 0.000 2.149 43 D HA -0.084 4.556 4.640 0.000 0.000 0.201 43 D C 1.853 178.145 176.300 -0.013 0.000 0.972 43 D CA 1.403 55.397 54.000 -0.010 0.000 0.835 43 D CB -0.767 40.027 40.800 -0.010 0.000 0.966 43 D HN 0.256 nan 8.370 nan 0.000 0.476 44 V N 0.974 120.876 119.914 -0.021 0.000 2.323 44 V HA -0.206 3.914 4.120 0.000 0.000 0.244 44 V C 2.522 178.597 176.094 -0.032 0.000 1.041 44 V CA 1.579 63.861 62.300 -0.030 0.000 1.025 44 V CB -0.652 31.148 31.823 -0.037 0.000 0.656 44 V HN 0.135 nan 8.190 nan 0.000 0.451 45 Q N 0.031 119.815 119.800 -0.026 0.000 2.515 45 Q HA -0.029 4.311 4.340 0.000 0.000 0.215 45 Q C 1.272 177.264 176.000 -0.014 0.000 0.983 45 Q CA 0.822 56.611 55.803 -0.023 0.000 0.905 45 Q CB -0.269 28.460 28.738 -0.016 0.000 0.961 45 Q HN 0.622 nan 8.270 nan 0.000 0.503 46 A N 1.194 124.008 122.820 -0.010 0.000 3.135 46 A HA 0.153 4.473 4.320 0.000 0.000 0.253 46 A C 0.064 177.651 177.584 0.005 0.000 1.638 46 A CA -0.228 51.810 52.037 0.003 0.000 1.295 46 A CB -0.631 18.373 19.000 0.008 0.000 1.106 46 A HN 0.425 nan 8.150 nan 0.000 0.648 47 L N 1.832 123.052 121.223 -0.005 0.000 2.704 47 L HA 0.305 4.645 4.340 0.000 0.000 0.279 47 L C 0.770 177.664 176.870 0.040 0.000 1.147 47 L CA -0.333 54.499 54.840 -0.014 0.000 0.994 47 L CB -0.035 42.004 42.059 -0.034 0.000 1.332 47 L HN 0.594 nan 8.230 nan 0.000 0.471 48 A N 4.120 126.987 122.820 0.079 0.000 2.372 48 A HA 0.672 4.992 4.320 0.000 0.000 0.271 48 A C 0.092 177.817 177.584 0.235 0.000 1.470 48 A CA -0.295 51.823 52.037 0.135 0.000 0.827 48 A CB 0.454 19.535 19.000 0.135 0.000 1.405 48 A HN 0.688 nan 8.150 nan 0.000 0.536 49 S N -1.275 114.530 115.700 0.176 0.000 2.569 49 S HA 0.651 5.121 4.470 0.000 0.000 0.280 49 S C -0.609 173.930 174.600 -0.102 0.000 1.111 49 S CA -0.167 58.055 58.200 0.036 0.000 0.887 49 S CB 1.387 64.540 63.200 -0.079 0.000 1.095 49 S HN 0.930 nan 8.310 nan 0.000 0.476 50 I N -1.606 118.704 120.570 -0.433 0.000 3.145 50 I HA 0.803 4.973 4.170 0.000 0.000 0.313 50 I C -1.824 173.874 176.117 -0.699 0.000 1.122 50 I CA -1.159 59.936 61.300 -0.343 0.000 0.987 50 I CB 1.673 39.545 38.000 -0.213 0.000 1.236 50 I HN 0.455 nan 8.210 nan 0.000 0.453 51 F N 2.392 122.241 119.950 -0.169 0.000 2.495 51 F HA 0.694 5.221 4.527 0.000 0.000 0.327 51 F C -0.315 175.383 175.800 -0.171 0.000 1.103 51 F CA -0.904 56.989 58.000 -0.177 0.000 0.949 51 F CB 2.184 41.108 39.000 -0.126 0.000 1.142 51 F HN 0.116 nan 8.300 nan 0.000 0.457 52 V N 1.686 121.544 119.914 -0.094 0.000 2.444 52 V HA 0.250 4.370 4.120 0.000 0.000 0.294 52 V C -0.778 175.258 176.094 -0.097 0.000 1.022 52 V CA -0.877 61.358 62.300 -0.107 0.000 0.850 52 V CB 1.674 33.387 31.823 -0.182 0.000 0.992 52 V HN 0.683 nan 8.190 nan 0.000 0.426 53 D N 3.320 123.693 120.400 -0.046 0.000 2.348 53 D HA 0.252 4.892 4.640 0.000 0.000 0.253 53 D C 0.057 176.332 176.300 -0.042 0.000 1.161 53 D CA 0.230 54.207 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 0.271 nan 8.370 nan 0.000 0.459 54 V N 3.331 123.211 119.914 -0.057 0.000 3.070 54 V HA 0.033 4.153 4.120 0.000 0.000 0.345 54 V C 1.340 177.489 176.094 0.092 0.000 1.403 54 V CA 0.705 62.997 62.300 -0.014 0.000 1.155 54 V CB -0.168 31.536 31.823 -0.197 0.000 1.140 54 V HN 0.714 nan 8.190 nan 0.000 0.505 55 S N -0.088 115.654 115.700 0.072 0.000 2.453 55 S HA -0.097 4.373 4.470 0.000 0.000 0.231 55 S C 1.705 176.371 174.600 0.110 0.000 1.005 55 S CA 1.092 59.351 58.200 0.098 0.000 0.949 55 S CB -0.220 63.016 63.200 0.060 0.000 0.774 55 S HN 0.812 nan 8.310 nan 0.000 0.510 56 S N 0.592 116.350 115.700 0.098 0.000 2.597 56 S HA 0.324 4.794 4.470 0.000 0.000 0.224 56 S C 0.144 174.808 174.600 0.105 0.000 0.955 56 S CA -0.622 57.629 58.200 0.085 0.000 0.933 56 S CB -0.287 62.948 63.200 0.059 0.000 0.788 56 S HN 0.242 nan 8.310 nan 0.000 0.488 57 V N 2.775 122.790 119.914 0.169 0.000 2.348 57 V HA 0.434 4.554 4.120 0.000 0.000 0.270 57 V C -0.248 175.926 176.094 0.134 0.000 1.037 57 V CA -0.628 61.780 62.300 0.180 0.000 0.872 57 V CB 0.426 32.437 31.823 0.314 0.000 1.002 57 V HN 0.273 nan 8.190 nan 0.000 0.464 58 E N 7.040 127.273 120.200 0.057 0.000 2.314 58 E HA 0.406 4.756 4.350 0.000 0.000 0.262 58 E C -2.417 174.154 176.600 -0.048 0.000 1.093 58 E CA -2.013 54.394 56.400 0.011 0.000 0.908 58 E CB 0.254 29.958 29.700 0.005 0.000 1.091 58 E HN 0.411 nan 8.360 nan 0.000 0.425 59 P HA 0.108 nan 4.420 nan 0.000 0.271 59 P C 0.343 177.592 177.300 -0.086 0.000 1.216 59 P CA 0.286 63.309 63.100 -0.127 0.000 0.776 59 P CB 0.843 32.468 31.700 -0.125 0.000 0.881 60 G N 0.828 109.574 108.800 -0.091 0.000 2.176 60 G HA2 -0.156 3.804 3.960 0.000 0.000 0.232 60 G HA3 -0.156 3.804 3.960 0.000 0.000 0.232 60 G C -0.248 174.614 174.900 -0.063 0.000 0.986 60 G CA -0.170 44.885 45.100 -0.075 0.000 0.643 60 G HN 0.539 nan 8.290 nan 0.000 0.522 61 V N 1.048 120.932 119.914 -0.049 0.000 2.513 61 V HA 0.677 4.797 4.120 0.000 0.000 0.299 61 V C 0.239 176.336 176.094 0.005 0.000 1.035 61 V CA -0.582 61.705 62.300 -0.022 0.000 0.889 61 V CB 1.858 33.681 31.823 0.001 0.000 0.988 61 V HN 0.436 nan 8.190 nan 0.000 0.440 62 Q N 3.192 122.995 119.800 0.004 0.000 2.316 62 Q HA 0.635 4.975 4.340 0.000 0.000 0.264 62 Q C -1.805 174.211 176.000 0.027 0.000 0.987 62 Q CA -0.790 55.031 55.803 0.031 0.000 0.852 62 Q CB 2.056 30.787 28.738 -0.011 0.000 1.287 62 Q HN 0.649 nan 8.270 nan 0.000 0.448 63 L N 2.977 124.243 121.223 0.070 0.000 2.296 63 L HA 0.466 4.806 4.340 0.000 0.000 0.286 63 L C -0.897 176.024 176.870 0.085 0.000 1.023 63 L CA 0.116 54.999 54.840 0.071 0.000 0.812 63 L CB 2.050 44.164 42.059 0.092 0.000 1.223 63 L HN 0.634 nan 8.230 nan 0.000 0.421 64 T N 3.768 118.370 114.554 0.079 0.000 2.770 64 T HA 0.654 5.004 4.350 0.000 0.000 0.283 64 T C -0.619 174.155 174.700 0.122 0.000 0.988 64 T CA -0.419 61.773 62.100 0.154 0.000 0.957 64 T CB 1.448 70.404 68.868 0.147 0.000 0.930 64 T HN 0.248 nan 8.240 nan 0.000 0.443 65 V N 3.122 123.111 119.914 0.125 0.000 2.823 65 V HA 0.505 4.625 4.120 0.000 0.000 0.312 65 V C -0.192 175.967 176.094 0.108 0.000 1.072 65 V CA -1.020 61.327 62.300 0.078 0.000 0.937 65 V CB 2.446 34.275 31.823 0.011 0.000 1.013 65 V HN 0.675 nan 8.190 nan 0.000 0.430 66 K N 2.727 123.196 120.400 0.115 0.000 2.172 66 K HA 0.528 4.848 4.320 0.000 0.000 0.276 66 K C -1.816 174.931 176.600 0.246 0.000 1.013 66 K CA -0.339 56.044 56.287 0.160 0.000 0.913 66 K CB 1.235 33.810 32.500 0.124 0.000 1.055 66 K HN 0.475 nan 8.250 nan 0.000 0.461 67 F N 4.925 124.921 119.950 0.076 0.000 2.630 67 F HA 0.226 4.753 4.527 0.000 0.000 0.325 67 F C -0.083 175.843 175.800 0.210 0.000 1.184 67 F CA -0.861 57.187 58.000 0.081 0.000 1.011 67 F CB 0.421 39.390 39.000 -0.051 0.000 1.268 67 F HN 0.601 nan 8.300 nan 0.000 0.480 68 L N 6.121 127.199 121.223 -0.241 0.000 3.839 68 L HA -0.267 4.073 4.340 0.000 0.000 0.416 68 L C 1.131 177.943 176.870 -0.095 0.000 1.195 68 L CA 1.037 55.717 54.840 -0.266 0.000 0.946 68 L CB -1.825 39.963 42.059 -0.452 0.000 1.891 68 L HN 1.342 nan 8.230 nan 0.000 0.963 69 G N -1.022 107.776 108.800 -0.004 0.000 2.162 69 G HA2 -0.290 3.670 3.960 0.000 0.000 0.260 69 G HA3 -0.290 3.670 3.960 0.000 0.000 0.260 69 G C 0.249 175.170 174.900 0.035 0.000 0.976 69 G CA 0.958 46.064 45.100 0.010 0.000 0.655 69 G HN 0.482 nan 8.290 nan 0.000 0.533 70 K N 0.382 120.845 120.400 0.106 0.000 2.400 70 K HA 0.581 4.901 4.320 0.000 0.000 0.246 70 K C -2.763 173.982 176.600 0.242 0.000 0.995 70 K CA -2.106 54.263 56.287 0.137 0.000 0.840 70 K CB 3.037 35.569 32.500 0.053 0.000 1.293 70 K HN -0.005 nan 8.250 nan 0.000 0.445 71 P HA 0.315 nan 4.420 nan 0.000 0.282 71 P C -0.821 176.539 177.300 0.099 0.000 1.249 71 P CA -0.193 63.008 63.100 0.168 0.000 0.806 71 P CB 0.986 32.800 31.700 0.190 0.000 0.984 72 I N 2.792 123.405 120.570 0.073 0.000 2.466 72 I HA 0.315 4.485 4.170 0.000 0.000 0.289 72 I C -0.441 175.770 176.117 0.156 0.000 1.026 72 I CA -0.932 60.307 61.300 -0.102 0.000 1.078 72 I CB 1.346 39.176 38.000 -0.284 0.000 1.249 72 I HN 0.116 nan 8.210 nan 0.000 0.429 73 F N 6.801 126.688 119.950 -0.105 0.000 2.404 73 F HA 0.506 5.033 4.527 0.000 0.000 0.339 73 F C 0.284 176.064 175.800 -0.034 0.000 1.105 73 F CA -1.240 56.732 58.000 -0.046 0.000 1.087 73 F CB 1.028 39.974 39.000 -0.090 0.000 1.143 73 F HN 0.140 nan 8.300 nan 0.000 0.491 74 I N 4.001 124.706 120.570 0.224 0.000 2.493 74 I HA 0.311 4.481 4.170 0.000 0.000 0.279 74 I C -0.297 175.959 176.117 0.232 0.000 1.045 74 I CA -0.439 60.980 61.300 0.198 0.000 1.106 74 I CB 1.495 39.583 38.000 0.146 0.000 1.216 74 I HN 0.481 nan 8.210 nan 0.000 0.459 75 R N 5.656 126.302 120.500 0.243 0.000 2.460 75 R HA 0.501 4.841 4.340 0.000 0.000 0.303 75 R C -0.475 175.847 176.300 0.037 0.000 0.968 75 R CA -0.765 55.440 56.100 0.174 0.000 0.889 75 R CB 1.627 32.093 30.300 0.277 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 -0.140 0.000 2.233 76 R HA 0.218 4.558 4.340 0.000 0.000 0.334 76 R C -0.424 175.707 176.300 -0.282 0.000 1.037 76 R CA -0.471 55.321 56.100 -0.514 0.000 0.920 76 R CB 0.527 30.440 30.300 -0.645 0.000 1.137 76 R HN 0.606 nan 8.270 nan 0.000 0.492 77 R N 1.307 121.670 120.500 -0.228 0.000 2.641 77 R HA 0.066 4.406 4.340 0.000 0.000 0.269 77 R C 0.701 176.924 176.300 -0.128 0.000 1.074 77 R CA 0.083 56.114 56.100 -0.115 0.000 1.133 77 R CB 0.645 30.920 30.300 -0.042 0.000 1.029 77 R HN 0.586 nan 8.270 nan 0.000 0.488 78 T N -2.009 112.495 114.554 -0.083 0.000 2.810 78 T HA 0.103 4.453 4.350 0.000 0.000 0.277 78 T C 1.095 175.764 174.700 -0.051 0.000 0.973 78 T CA -0.763 61.294 62.100 -0.071 0.000 0.949 78 T CB 0.979 69.812 68.868 -0.058 0.000 1.075 78 T HN 0.550 nan 8.240 nan 0.000 0.537 79 E N 0.255 120.430 120.200 -0.042 0.000 2.072 79 E HA -0.082 4.269 4.350 0.000 0.000 0.191 79 E C 2.507 179.098 176.600 -0.016 0.000 0.985 79 E CA 1.057 57.441 56.400 -0.027 0.000 0.801 79 E CB -0.457 29.229 29.700 -0.023 0.000 0.750 79 E HN 0.765 nan 8.360 nan 0.000 0.452 80 A N 2.117 124.925 122.820 -0.019 0.000 1.883 80 A HA -0.249 4.071 4.320 0.000 0.000 0.217 80 A C 1.780 179.363 177.584 -0.002 0.000 1.186 80 A CA 1.900 53.930 52.037 -0.012 0.000 0.624 80 A CB -0.469 18.519 19.000 -0.021 0.000 0.822 80 A HN 0.114 nan 8.150 nan 0.000 0.444 81 D N 0.088 120.484 120.400 -0.007 0.000 2.104 81 D HA -0.149 4.491 4.640 0.000 0.000 0.194 81 D C 1.884 178.205 176.300 0.035 0.000 0.994 81 D CA 1.547 55.556 54.000 0.014 0.000 0.830 81 D CB -0.400 40.403 40.800 0.006 0.000 0.959 81 D HN 0.565 nan 8.370 nan 0.000 0.452 82 I N 0.618 121.198 120.570 0.018 0.000 2.252 82 I HA -0.218 3.952 4.170 0.000 0.000 0.245 82 I C 2.408 178.543 176.117 0.030 0.000 1.102 82 I CA 0.810 62.125 61.300 0.025 0.000 1.385 82 I CB -0.157 37.846 38.000 0.006 0.000 1.064 82 I HN -0.104 nan 8.210 nan 0.000 0.414 83 E N 1.656 121.868 120.200 0.021 0.000 2.012 83 E HA -0.203 4.147 4.350 0.000 0.000 0.197 83 E C 2.170 178.791 176.600 0.035 0.000 1.007 83 E CA 1.647 58.060 56.400 0.022 0.000 0.816 83 E CB -0.390 29.318 29.700 0.013 0.000 0.762 83 E HN 0.360 nan 8.360 nan 0.000 0.451 84 L N -0.420 120.828 121.223 0.040 0.000 2.081 84 L HA -0.163 4.177 4.340 0.000 0.000 0.212 84 L C 2.489 179.405 176.870 0.077 0.000 1.080 84 L CA 1.366 56.241 54.840 0.058 0.000 0.754 84 L CB -0.916 41.180 42.059 0.063 0.000 0.893 84 L HN 0.306 nan 8.230 nan 0.000 0.433 85 G N -0.116 108.732 108.800 0.079 0.000 2.404 85 G HA2 -0.204 3.756 3.960 0.000 0.000 0.215 85 G HA3 -0.204 3.756 3.960 0.000 0.000 0.215 85 G C 1.754 176.698 174.900 0.073 0.000 1.174 85 G CA 0.357 45.512 45.100 0.091 0.000 0.780 85 G HN 0.291 nan 8.290 nan 0.000 0.537 86 R N 0.700 121.235 120.500 0.057 0.000 2.235 86 R HA -0.004 4.336 4.340 0.000 0.000 0.213 86 R C 2.746 179.072 176.300 0.044 0.000 1.059 86 R CA 1.089 57.218 56.100 0.047 0.000 0.997 86 R CB -0.101 30.221 30.300 0.038 0.000 0.884 86 R HN 0.493 nan 8.270 nan 0.000 0.462 87 S N -0.180 115.549 115.700 0.047 0.000 2.607 87 S HA 0.032 4.502 4.470 0.000 0.000 0.224 87 S C 0.762 175.392 174.600 0.050 0.000 0.969 87 S CA -0.229 57.997 58.200 0.044 0.000 0.927 87 S CB 0.063 63.289 63.200 0.043 0.000 0.772 87 S HN -0.088 nan 8.310 nan 0.000 0.533 88 V N 2.243 122.191 119.914 0.057 0.000 2.567 88 V HA 0.325 4.445 4.120 0.000 0.000 0.289 88 V C 0.104 176.224 176.094 0.044 0.000 1.049 88 V CA -0.747 61.587 62.300 0.057 0.000 0.969 88 V CB 1.378 33.242 31.823 0.068 0.000 0.995 88 V HN 0.426 nan 8.190 nan 0.000 0.471 89 Q N 2.032 121.854 119.800 0.038 0.000 2.256 89 Q HA 0.264 4.604 4.340 0.000 0.000 0.254 89 Q C 0.886 176.901 176.000 0.025 0.000 0.916 89 Q CA -0.630 55.191 55.803 0.029 0.000 0.932 89 Q CB 1.782 30.535 28.738 0.026 0.000 1.207 89 Q HN 0.680 nan 8.270 nan 0.000 0.426 90 L N 3.045 124.282 121.223 0.023 0.000 2.270 90 L HA -0.188 4.152 4.340 0.000 0.000 0.217 90 L C 1.662 178.540 176.870 0.014 0.000 1.107 90 L CA 2.210 57.062 54.840 0.020 0.000 0.772 90 L CB -0.233 41.838 42.059 0.019 0.000 0.902 90 L HN 0.869 nan 8.230 nan 0.000 0.439 91 G N -2.363 106.445 108.800 0.014 0.000 2.880 91 G HA2 -0.075 3.885 3.960 0.000 0.000 0.209 91 G HA3 -0.075 3.885 3.960 0.000 0.000 0.209 91 G C 1.272 176.177 174.900 0.008 0.000 1.157 91 G CA 0.114 45.221 45.100 0.010 0.000 0.779 91 G HN 0.510 nan 8.290 nan 0.000 0.539 92 Q N -0.444 119.363 119.800 0.011 0.000 2.319 92 Q HA 0.308 4.648 4.340 0.000 0.000 0.202 92 Q C 0.323 176.317 176.000 -0.010 0.000 0.896 92 Q CA -0.222 55.586 55.803 0.009 0.000 0.942 92 Q CB 0.543 29.296 28.738 0.025 0.000 1.083 92 Q HN 0.344 nan 8.270 nan 0.000 0.510 93 L N 0.659 121.875 121.223 -0.011 0.000 2.349 93 L HA 0.085 4.425 4.340 0.000 0.000 0.275 93 L C 1.396 178.245 176.870 -0.035 0.000 1.115 93 L CA -0.412 54.411 54.840 -0.028 0.000 0.820 93 L CB 1.029 43.082 42.059 -0.009 0.000 1.135 93 L HN -0.046 nan 8.230 nan 0.000 0.445 94 V N 0.487 120.364 119.914 -0.061 0.000 2.515 94 V HA -0.153 3.967 4.120 0.000 0.000 0.250 94 V C 0.446 176.520 176.094 -0.033 0.000 1.058 94 V CA 1.546 63.812 62.300 -0.056 0.000 1.064 94 V CB -0.439 31.331 31.823 -0.089 0.000 0.675 94 V HN 0.827 nan 8.190 nan 0.000 0.461 95 D N -0.919 119.468 120.400 -0.022 0.000 2.549 95 D HA 0.253 4.893 4.640 0.000 0.000 0.251 95 D C 0.852 177.156 176.300 0.007 0.000 1.153 95 D CA 0.217 54.215 54.000 -0.002 0.000 0.861 95 D CB 1.919 42.725 40.800 0.010 0.000 1.207 95 D HN 0.201 nan 8.370 nan 0.000 0.543 96 T N 0.657 115.216 114.554 0.008 0.000 3.081 96 T HA 0.099 4.449 4.350 0.000 0.000 0.250 96 T C 0.834 175.545 174.700 0.019 0.000 1.100 96 T CA -0.400 61.708 62.100 0.013 0.000 1.038 96 T CB -0.130 68.745 68.868 0.011 0.000 0.962 96 T HN 0.267 nan 8.240 nan 0.000 0.516 97 N N 0.991 119.702 118.700 0.020 0.000 2.529 97 N HA 0.366 5.106 4.740 0.000 0.000 0.278 97 N C 1.293 176.821 175.510 0.030 0.000 1.146 97 N CA 0.358 53.422 53.050 0.023 0.000 0.980 97 N CB 1.595 40.094 38.487 0.020 0.000 1.124 97 N HN 0.231 nan 8.380 nan 0.000 0.458 98 A N 3.764 126.602 122.820 0.031 0.000 2.067 98 A HA -0.059 4.261 4.320 0.000 0.000 0.219 98 A C 0.684 178.292 177.584 0.039 0.000 1.158 98 A CA 0.534 52.593 52.037 0.037 0.000 0.661 98 A CB -0.117 18.904 19.000 0.036 0.000 0.801 98 A HN 0.814 nan 8.150 nan 0.000 0.452 99 R N -0.567 119.955 120.500 0.037 0.000 3.416 99 R HA -0.162 4.178 4.340 0.000 0.000 0.263 99 R C -0.577 175.752 176.300 0.049 0.000 1.053 99 R CA 0.923 57.048 56.100 0.041 0.000 0.705 99 R CB -2.699 27.628 30.300 0.044 0.000 1.124 99 R HN 0.654 nan 8.270 nan 0.000 0.444 100 N N 0.014 118.740 118.700 0.043 0.000 2.479 100 N HA 0.392 5.132 4.740 0.000 0.000 0.261 100 N C 0.697 176.232 175.510 0.042 0.000 0.979 100 N CA 0.445 53.520 53.050 0.042 0.000 0.930 100 N CB 1.528 40.037 38.487 0.037 0.000 1.172 100 N HN 0.185 nan 8.380 nan 0.000 0.499 101 A N 3.620 126.470 122.820 0.050 0.000 2.172 101 A HA -0.068 4.252 4.320 0.000 0.000 0.216 101 A C 1.431 179.035 177.584 0.033 0.000 1.154 101 A CA 0.792 52.858 52.037 0.048 0.000 0.701 101 A CB -0.147 18.896 19.000 0.072 0.000 0.789 101 A HN 0.723 nan 8.150 nan 0.000 0.465 102 N N -0.097 118.619 118.700 0.026 0.000 2.463 102 N HA 0.102 4.842 4.740 0.000 0.000 0.181 102 N C 0.754 176.278 175.510 0.023 0.000 1.078 102 N CA 1.098 54.159 53.050 0.019 0.000 0.902 102 N CB 0.041 38.537 38.487 0.016 0.000 0.970 102 N HN 0.808 nan 8.380 nan 0.000 0.451 103 I N -2.983 117.603 120.570 0.026 0.000 3.516 103 I HA 0.423 4.593 4.170 0.000 0.000 0.302 103 I C -0.500 175.631 176.117 0.024 0.000 1.143 103 I CA -1.061 60.254 61.300 0.025 0.000 1.003 103 I CB 0.964 38.980 38.000 0.028 0.000 1.347 103 I HN -0.347 nan 8.210 nan 0.000 0.486 104 D N 1.044 121.457 120.400 0.022 0.000 2.472 104 D HA 0.223 4.863 4.640 0.000 0.000 0.237 104 D C 1.099 177.411 176.300 0.020 0.000 1.141 104 D CA 0.809 54.821 54.000 0.019 0.000 0.875 104 D CB 1.621 42.432 40.800 0.017 0.000 1.192 104 D HN 0.700 nan 8.370 nan 0.000 0.450 105 A N 3.060 125.891 122.820 0.018 0.000 2.070 105 A HA -0.004 4.316 4.320 0.000 0.000 0.220 105 A C 1.952 179.547 177.584 0.017 0.000 1.159 105 A CA 1.562 53.610 52.037 0.018 0.000 0.656 105 A CB -0.559 18.450 19.000 0.015 0.000 0.800 105 A HN 0.658 nan 8.150 nan 0.000 0.453 106 G N -0.956 107.853 108.800 0.016 0.000 2.777 106 G HA2 0.381 4.341 3.960 0.000 0.000 0.211 106 G HA3 0.381 4.341 3.960 0.000 0.000 0.211 106 G C 0.797 175.707 174.900 0.017 0.000 1.149 106 G CA 0.541 45.650 45.100 0.015 0.000 0.785 106 G HN 0.801 nan 8.290 nan 0.000 0.536 107 A N 0.386 123.218 122.820 0.020 0.000 2.615 107 A HA 0.256 4.576 4.320 0.000 0.000 0.230 107 A C 0.231 177.829 177.584 0.023 0.000 1.062 107 A CA 0.408 52.458 52.037 0.022 0.000 0.758 107 A CB 0.174 19.189 19.000 0.025 0.000 0.995 107 A HN 0.443 nan 8.150 nan 0.000 0.511 108 E N 0.301 120.516 120.200 0.024 0.000 2.242 108 E HA 0.448 4.798 4.350 0.000 0.000 0.275 108 E C 0.403 177.021 176.600 0.030 0.000 1.002 108 E CA -0.149 56.266 56.400 0.025 0.000 0.841 108 E CB 1.391 31.104 29.700 0.022 0.000 1.109 108 E HN 0.732 nan 8.360 nan 0.000 0.394 109 A N 2.473 125.311 122.820 0.031 0.000 2.253 109 A HA -0.017 4.303 4.320 0.000 0.000 0.225 109 A C 0.677 178.286 177.584 0.042 0.000 1.521 109 A CA 0.090 52.150 52.037 0.038 0.000 1.494 109 A CB -1.475 17.547 19.000 0.036 0.000 0.804 109 A HN 0.546 nan 8.150 nan 0.000 0.614 110 T N -3.399 111.179 114.554 0.040 0.000 2.899 110 T HA 0.137 4.487 4.350 0.000 0.000 0.295 110 T C 0.908 175.639 174.700 0.051 0.000 1.033 110 T CA 0.054 62.179 62.100 0.042 0.000 1.084 110 T CB 1.198 70.088 68.868 0.037 0.000 0.979 110 T HN 0.404 nan 8.240 nan 0.000 0.532 111 D N 0.921 121.355 120.400 0.056 0.000 2.158 111 D HA -0.199 4.441 4.640 0.000 0.000 0.197 111 D C 1.679 178.017 176.300 0.062 0.000 0.995 111 D CA 1.573 55.612 54.000 0.066 0.000 0.846 111 D CB 0.081 40.920 40.800 0.066 0.000 0.941 111 D HN 0.645 nan 8.370 nan 0.000 0.456 112 Q N 0.221 120.053 119.800 0.053 0.000 2.167 112 Q HA -0.025 4.315 4.340 0.000 0.000 0.202 112 Q C 1.514 177.546 176.000 0.053 0.000 0.970 112 Q CA 0.806 56.639 55.803 0.051 0.000 0.855 112 Q CB -0.193 28.570 28.738 0.041 0.000 0.911 112 Q HN 0.204 nan 8.270 nan 0.000 0.438 113 N N -0.245 118.485 118.700 0.050 0.000 2.383 113 N HA 0.020 4.760 4.740 0.000 0.000 0.192 113 N C 0.438 175.979 175.510 0.053 0.000 1.141 113 N CA 0.246 53.324 53.050 0.048 0.000 0.851 113 N CB 0.421 38.932 38.487 0.041 0.000 0.976 113 N HN 0.102 nan 8.380 nan 0.000 0.465 114 R N -0.634 119.903 120.500 0.062 0.000 2.404 114 R HA 0.160 4.500 4.340 0.000 0.000 0.237 114 R C 0.402 176.749 176.300 0.078 0.000 0.907 114 R CA 0.220 56.359 56.100 0.065 0.000 1.063 114 R CB 0.315 30.657 30.300 0.072 0.000 1.134 114 R HN 0.198 nan 8.270 nan 0.000 0.529 115 T N -2.985 111.624 114.554 0.091 0.000 2.949 115 T HA 0.459 4.809 4.350 0.000 0.000 0.287 115 T C 1.352 176.134 174.700 0.138 0.000 1.034 115 T CA -0.804 61.372 62.100 0.127 0.000 1.018 115 T CB 1.659 70.607 68.868 0.133 0.000 1.135 115 T HN -0.156 nan 8.240 nan 0.000 0.532 116 L N 0.167 121.513 121.223 0.206 0.000 2.209 116 L HA 0.184 4.524 4.340 0.000 0.000 0.207 116 L C 0.867 177.844 176.870 0.180 0.000 1.094 116 L CA 0.607 55.570 54.840 0.205 0.000 0.790 116 L CB -0.301 41.941 42.059 0.306 0.000 0.932 116 L HN 0.788 nan 8.230 nan 0.000 0.447 117 D N -1.302 119.220 120.400 0.205 0.000 2.326 117 D HA 0.099 4.739 4.640 0.000 0.000 0.251 117 D C 0.401 176.756 176.300 0.092 0.000 1.023 117 D CA -0.406 53.670 54.000 0.128 0.000 0.966 117 D CB 1.393 42.295 40.800 0.170 0.000 1.156 117 D HN -0.184 nan 8.370 nan 0.000 0.494 118 E N 0.373 120.606 120.200 0.056 0.000 2.152 118 E HA 0.019 4.369 4.350 0.000 0.000 0.192 118 E C 1.787 178.411 176.600 0.040 0.000 0.983 118 E CA 1.420 57.846 56.400 0.042 0.000 0.818 118 E CB -0.452 29.264 29.700 0.026 0.000 0.758 118 E HN 0.601 nan 8.360 nan 0.000 0.467 119 A N 0.220 123.064 122.820 0.041 0.000 2.168 119 A HA 0.228 4.548 4.320 0.000 0.000 0.215 119 A C 1.791 179.391 177.584 0.027 0.000 1.152 119 A CA 0.895 52.948 52.037 0.027 0.000 0.716 119 A CB -0.774 18.238 19.000 0.020 0.000 0.794 119 A HN 0.293 nan 8.150 nan 0.000 0.465 120 G N -0.437 108.395 108.800 0.054 0.000 2.249 120 G HA2 -0.328 3.632 3.960 0.000 0.000 0.273 120 G HA3 -0.328 3.632 3.960 0.000 0.000 0.273 120 G C 0.525 175.432 174.900 0.013 0.000 1.036 120 G CA 0.846 45.980 45.100 0.056 0.000 0.824 120 G HN 0.703 nan 8.290 nan 0.000 0.504 121 E N -1.495 118.683 120.200 -0.037 0.000 2.318 121 E HA 0.100 4.450 4.350 0.000 0.000 0.193 121 E C 0.360 176.698 176.600 -0.437 0.000 0.998 121 E CA -0.290 55.956 56.400 -0.256 0.000 0.859 121 E CB 0.167 29.652 29.700 -0.358 0.000 0.812 121 E HN 0.618 nan 8.360 nan 0.000 0.492 122 W N 1.577 122.943 121.300 0.111 0.000 2.282 122 W HA 0.328 4.988 4.660 0.000 0.000 0.322 122 W C -0.848 175.745 176.519 0.124 0.000 1.011 122 W CA -0.905 56.534 57.345 0.156 0.000 1.392 122 W CB 0.755 30.389 29.460 0.291 0.000 1.215 122 W HN -0.021 nan 8.180 nan 0.000 0.394 123 L N 5.346 126.725 121.223 0.259 0.000 2.257 123 L HA 0.642 4.982 4.340 0.000 0.000 0.290 123 L C -0.781 176.196 176.870 0.179 0.000 1.044 123 L CA -0.614 54.342 54.840 0.194 0.000 0.810 123 L CB 0.780 42.951 42.059 0.186 0.000 1.193 123 L HN 0.116 nan 8.230 nan 0.000 0.425 124 V N 7.468 127.443 119.914 0.102 0.000 2.407 124 V HA 0.631 4.751 4.120 0.000 0.000 0.291 124 V C 0.064 176.104 176.094 -0.090 0.000 1.018 124 V CA -0.425 61.879 62.300 0.007 0.000 0.842 124 V CB 1.302 33.099 31.823 -0.045 0.000 0.996 124 V HN 0.918 nan 8.190 nan 0.000 0.426 125 M N 2.417 121.928 119.600 -0.149 0.000 2.721 125 M HA 0.592 5.072 4.480 0.000 0.000 0.271 125 M C -2.074 174.026 176.300 -0.333 0.000 1.259 125 M CA -0.771 54.392 55.300 -0.229 0.000 0.835 125 M CB 2.120 34.599 32.600 -0.200 0.000 1.689 125 M HN 0.413 nan 8.290 nan 0.000 0.470 126 W N 1.023 122.155 121.300 -0.281 0.000 2.368 126 W HA 0.473 5.133 4.660 0.000 0.000 0.316 126 W C 1.204 177.317 176.519 -0.676 0.000 1.375 126 W CA 0.048 57.183 57.345 -0.350 0.000 1.261 126 W CB 0.863 30.180 29.460 -0.237 0.000 1.298 126 W HN 0.861 nan 8.180 nan 0.000 0.539 127 G N 3.209 111.526 108.800 -0.806 0.000 3.471 127 G HA2 0.248 4.208 3.960 0.000 0.000 0.254 127 G HA3 0.248 4.208 3.960 0.000 0.000 0.254 127 G C -0.623 173.871 174.900 -0.676 0.000 1.199 127 G CA -0.292 43.764 45.100 -1.742 0.000 1.683 127 G HN 0.284 nan 8.290 nan 0.000 0.625 128 V N 0.872 120.563 119.914 -0.371 0.000 2.304 128 V HA 0.157 4.277 4.120 0.000 0.000 0.278 128 V C 0.705 176.690 176.094 -0.181 0.000 1.018 128 V CA -1.517 60.658 62.300 -0.208 0.000 0.814 128 V CB 0.789 32.503 31.823 -0.182 0.000 1.021 128 V HN 0.380 nan 8.190 nan 0.000 0.440 129 C N 4.999 124.231 119.300 -0.113 0.000 2.502 129 C HA 0.033 4.493 4.460 0.000 0.000 0.404 129 C C 2.243 177.264 174.990 0.052 0.000 1.409 129 C CA 1.019 60.048 59.018 0.017 0.000 1.648 129 C CB 0.182 28.003 27.740 0.136 0.000 2.571 129 C HN 1.070 nan 8.230 nan 0.000 0.601 130 T N 1.918 116.555 114.554 0.139 0.000 3.160 130 T HA -0.056 4.294 4.350 0.000 0.000 0.257 130 T C 1.421 176.194 174.700 0.122 0.000 1.147 130 T CA 1.512 63.666 62.100 0.091 0.000 1.064 130 T CB -0.482 68.451 68.868 0.108 0.000 0.949 130 T HN 0.948 nan 8.240 nan 0.000 0.526 131 H N 1.197 120.299 119.070 0.054 0.000 2.320 131 H HA 0.244 4.800 4.556 0.000 0.000 0.312 131 H C 0.914 176.234 175.328 -0.012 0.000 1.051 131 H CA 0.876 56.933 56.048 0.014 0.000 1.339 131 H CB 0.006 29.789 29.762 0.035 0.000 1.437 131 H HN 0.312 nan 8.280 nan 0.000 0.538 132 L N 0.064 121.155 121.223 -0.221 0.000 3.267 132 L HA 0.260 4.600 4.340 0.000 0.000 0.289 132 L C 1.004 177.821 176.870 -0.088 0.000 1.260 132 L CA 0.467 55.147 54.840 -0.266 0.000 1.034 132 L CB 1.600 43.399 42.059 -0.434 0.000 1.413 132 L HN 0.835 nan 8.230 nan 0.000 0.594 133 G N -0.809 107.965 108.800 -0.044 0.000 2.254 133 G HA2 -0.264 3.696 3.960 0.000 0.000 0.225 133 G HA3 -0.264 3.696 3.960 0.000 0.000 0.225 133 G C 0.540 175.426 174.900 -0.024 0.000 1.003 133 G CA -0.049 45.021 45.100 -0.050 0.000 0.622 133 G HN 0.302 nan 8.290 nan 0.000 0.507 134 c N 1.020 119.629 118.600 0.015 0.000 2.775 134 c HA 0.545 5.115 4.570 0.000 0.000 0.391 134 c C 1.571 175.673 174.090 0.019 0.000 1.295 134 c CA 0.887 57.228 56.329 0.020 0.000 2.119 134 c CB 1.074 43.598 42.510 0.023 0.000 2.705 134 c HN 0.708 nan 8.230 nan 0.000 0.710 135 S N 2.091 117.824 115.700 0.055 0.000 2.422 135 S HA 0.418 4.888 4.470 0.000 0.000 0.298 135 S C -2.414 172.308 174.600 0.203 0.000 1.118 135 S CA -0.988 57.278 58.200 0.111 0.000 1.083 135 S CB 0.285 63.597 63.200 0.187 0.000 0.971 135 S HN 0.524 nan 8.310 nan 0.000 0.478 136 P HA 0.230 nan 4.420 nan 0.000 0.271 136 P C -0.720 176.878 177.300 0.497 0.000 1.218 136 P CA -0.252 63.040 63.100 0.321 0.000 0.780 136 P CB 0.350 32.219 31.700 0.281 0.000 0.901 137 I N 1.832 122.625 120.570 0.371 0.000 2.396 137 I HA 0.233 4.403 4.170 0.000 0.000 0.289 137 I C 1.432 177.680 176.117 0.219 0.000 1.056 137 I CA 0.124 61.590 61.300 0.276 0.000 1.365 137 I CB 0.631 38.755 38.000 0.206 0.000 1.407 137 I HN 0.440 nan 8.210 nan 0.000 0.509 138 G N 3.466 112.285 108.800 0.032 0.000 2.783 138 G HA2 0.453 4.413 3.960 0.000 0.000 0.182 138 G HA3 0.453 4.413 3.960 0.000 0.000 0.182 138 G C 0.824 175.497 174.900 -0.378 0.000 1.516 138 G CA -0.112 44.676 45.100 -0.521 0.000 1.079 138 G HN 1.001 nan 8.290 nan 0.000 0.573 139 G N -2.396 106.168 108.800 -0.392 0.000 2.198 139 G HA2 0.079 4.039 3.960 0.000 0.000 0.257 139 G HA3 0.079 4.039 3.960 0.000 0.000 0.257 139 G C 0.407 175.152 174.900 -0.259 0.000 1.042 139 G CA 0.565 45.515 45.100 -0.250 0.000 0.791 139 G HN 1.889 nan 8.290 nan 0.000 0.502 140 V N -1.673 118.003 119.914 -0.398 0.000 5.998 140 V HA -0.205 3.915 4.120 0.000 0.000 0.253 140 V C 0.856 176.844 176.094 -0.178 0.000 0.630 140 V CA 1.474 63.595 62.300 -0.298 0.000 0.750 140 V CB -1.925 29.785 31.823 -0.188 0.000 0.744 140 V HN 1.206 nan 8.190 nan 0.000 0.481 141 S N 1.110 116.716 115.700 -0.157 0.000 2.689 141 S HA 0.960 5.430 4.470 0.000 0.000 0.306 141 S C 0.567 175.229 174.600 0.103 0.000 1.104 141 S CA 0.343 58.529 58.200 -0.022 0.000 0.973 141 S CB 2.032 65.255 63.200 0.038 0.000 1.121 141 S HN 2.332 nan 8.310 nan 0.000 0.523 142 G N 1.276 110.124 108.800 0.080 0.000 2.698 142 G HA2 -0.145 3.815 3.960 0.000 0.000 0.225 142 G HA3 -0.145 3.815 3.960 0.000 0.000 0.225 142 G C -0.740 174.300 174.900 0.233 0.000 1.345 142 G CA -0.202 45.050 45.100 0.254 0.000 0.871 142 G HN 0.626 nan 8.290 nan 0.000 0.540 143 D N -0.196 120.439 120.400 0.391 0.000 2.340 143 D HA 0.276 4.916 4.640 0.000 0.000 0.220 143 D C 0.908 176.840 176.300 -0.613 0.000 1.039 143 D CA 0.774 54.643 54.000 -0.219 0.000 0.866 143 D CB -0.035 40.432 40.800 -0.554 0.000 0.913 143 D HN 0.270 nan 8.370 nan 0.000 0.523 144 F N -0.594 119.435 119.950 0.132 0.000 2.777 144 F HA 0.313 4.840 4.527 0.000 0.000 0.361 144 F C 1.326 177.185 175.800 0.099 0.000 1.254 144 F CA -0.803 57.260 58.000 0.104 0.000 1.181 144 F CB 0.645 39.723 39.000 0.130 0.000 1.082 144 F HN -0.118 nan 8.300 nan 0.000 0.510 145 G N 0.919 109.804 108.800 0.141 0.000 2.356 145 G HA2 -0.088 3.872 3.960 0.000 0.000 0.296 145 G HA3 -0.088 3.872 3.960 0.000 0.000 0.296 145 G C 0.726 175.656 174.900 0.049 0.000 1.022 145 G CA 0.508 45.644 45.100 0.059 0.000 0.961 145 G HN 0.828 nan 8.290 nan 0.000 0.510 146 G N -1.435 107.429 108.800 0.107 0.000 2.890 146 G HA2 0.563 4.523 3.960 0.000 0.000 0.199 146 G HA3 0.563 4.523 3.960 0.000 0.000 0.199 146 G C -0.200 174.557 174.900 -0.238 0.000 1.729 146 G CA -0.148 44.981 45.100 0.049 0.000 0.767 146 G HN 0.355 nan 8.290 nan 0.000 0.804 147 W N -0.609 120.877 121.300 0.309 0.000 2.864 147 W HA 0.678 5.338 4.660 -0.000 0.000 0.343 147 W C -1.731 175.028 176.519 0.399 0.000 1.109 147 W CA -0.774 56.752 57.345 0.302 0.000 1.192 147 W CB 2.256 31.873 29.460 0.263 0.000 1.426 147 W HN 0.204 nan 8.180 nan 0.000 0.529 148 F N 2.428 122.576 119.950 0.330 0.000 2.518 148 F HA 0.451 4.978 4.527 0.000 0.000 0.323 148 F C -0.748 175.156 175.800 0.173 0.000 1.129 148 F CA -1.209 56.871 58.000 0.134 0.000 0.920 148 F CB 0.793 39.775 39.000 -0.029 0.000 1.160 148 F HN 0.180 nan 8.300 nan 0.000 0.440 149 C N 10.073 129.027 119.300 -0.577 0.000 2.281 149 C HA 0.423 4.883 4.460 0.000 0.000 0.336 149 C C -1.029 173.439 174.990 -0.870 0.000 1.217 149 C CA -1.662 57.106 59.018 -0.417 0.000 1.730 149 C CB 0.158 27.856 27.740 -0.069 0.000 2.338 149 C HN 0.748 nan 8.230 nan 0.000 0.521 150 P HA 0.004 nan 4.420 nan 0.000 0.233 150 P C 1.397 178.563 177.300 -0.223 0.000 1.167 150 P CA 0.996 63.910 63.100 -0.309 0.000 0.770 150 P CB -0.067 31.618 31.700 -0.026 0.000 0.837 151 c N -0.855 117.595 118.600 -0.249 0.000 2.453 151 c HA -0.055 4.515 4.570 0.000 0.000 0.277 151 c C 1.852 175.508 174.090 -0.723 0.000 1.262 151 c CA 1.186 57.268 56.329 -0.411 0.000 1.718 151 c CB -1.940 40.392 42.510 -0.297 0.000 2.031 151 c HN 0.401 nan 8.230 nan 0.000 0.480 152 H N -2.012 117.059 119.070 0.001 0.000 3.297 152 H HA 0.355 4.911 4.556 0.000 0.000 0.254 152 H C 1.133 176.445 175.328 -0.027 0.000 1.192 152 H CA 0.619 56.680 56.048 0.021 0.000 1.058 152 H CB 0.054 29.865 29.762 0.080 0.000 1.777 152 H HN 0.361 nan 8.280 nan 0.000 0.696 153 G N 0.917 109.679 108.800 -0.063 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 -0.124 174.807 174.900 0.052 0.000 1.035 153 G CA 0.173 45.278 45.100 0.007 0.000 0.744 153 G HN 0.294 nan 8.290 nan 0.000 0.501 154 S N 0.574 116.209 115.700 -0.109 0.000 2.537 154 S HA 0.584 5.054 4.470 0.000 0.000 0.275 154 S C 0.125 174.709 174.600 -0.026 0.000 1.272 154 S CA -0.432 57.742 58.200 -0.043 0.000 1.050 154 S CB 0.602 63.752 63.200 -0.083 0.000 0.961 154 S HN 0.426 nan 8.310 nan 0.000 0.496 155 H N 1.685 120.742 119.070 -0.021 0.000 2.495 155 H HA 0.385 4.941 4.556 0.000 0.000 0.348 155 H C -1.306 173.959 175.328 -0.105 0.000 1.113 155 H CA -0.350 55.821 56.048 0.204 0.000 1.195 155 H CB 1.285 31.303 29.762 0.427 0.000 1.521 155 H HN 0.524 nan 8.280 nan 0.000 0.509 156 Y N 1.095 121.627 120.300 0.386 0.000 2.485 156 Y HA 0.091 4.641 4.550 0.000 0.000 0.345 156 Y C 0.431 176.563 175.900 0.388 0.000 0.998 156 Y CA -0.991 57.288 58.100 0.297 0.000 1.059 156 Y CB 1.313 39.963 38.460 0.318 0.000 1.234 156 Y HN 0.696 nan 8.280 nan 0.000 0.461 157 D N -1.048 119.601 120.400 0.415 0.000 2.447 157 D HA 0.089 4.729 4.640 0.000 0.000 0.265 157 D C 0.971 177.556 176.300 0.474 0.000 1.250 157 D CA -0.293 53.946 54.000 0.397 0.000 1.046 157 D CB 0.312 41.264 40.800 0.252 0.000 1.095 157 D HN 0.398 nan 8.370 nan 0.000 0.555 158 S N -2.173 113.735 115.700 0.346 0.000 2.595 158 S HA 0.084 4.554 4.470 0.000 0.000 0.235 158 S C 1.281 176.113 174.600 0.387 0.000 0.974 158 S CA 0.248 58.656 58.200 0.347 0.000 0.942 158 S CB -0.650 62.654 63.200 0.174 0.000 0.766 158 S HN 0.664 nan 8.310 nan 0.000 0.536 159 A N 0.115 123.132 122.820 0.327 0.000 2.469 159 A HA 0.688 5.008 4.320 0.000 0.000 0.245 159 A C 1.406 179.101 177.584 0.184 0.000 1.221 159 A CA 0.102 52.274 52.037 0.225 0.000 0.946 159 A CB -0.385 18.707 19.000 0.154 0.000 1.049 159 A HN 1.420 nan 8.150 nan 0.000 0.529 160 G N 0.109 109.068 108.800 0.265 0.000 2.160 160 G HA2 -0.240 3.720 3.960 0.000 0.000 0.244 160 G HA3 -0.240 3.720 3.960 0.000 0.000 0.244 160 G C 0.087 175.132 174.900 0.241 0.000 1.022 160 G CA 0.215 45.378 45.100 0.104 0.000 0.741 160 G HN 0.616 nan 8.290 nan 0.000 0.508 161 R N -0.697 119.970 120.500 0.277 0.000 2.428 161 R HA 0.597 4.937 4.340 0.000 0.000 0.294 161 R C 0.327 176.729 176.300 0.171 0.000 1.000 161 R CA -0.993 55.233 56.100 0.209 0.000 0.960 161 R CB 1.312 31.675 30.300 0.104 0.000 1.076 161 R HN 0.245 nan 8.270 nan 0.000 0.475 162 I N 2.444 123.038 120.570 0.039 0.000 2.556 162 I HA 0.022 4.192 4.170 0.000 0.000 0.284 162 I C 0.486 176.429 176.117 -0.291 0.000 1.114 162 I CA 0.398 61.506 61.300 -0.320 0.000 1.418 162 I CB 0.524 38.352 38.000 -0.287 0.000 1.394 162 I HN 0.579 nan 8.210 nan 0.000 0.552 163 R N 5.807 126.047 120.500 -0.434 0.000 2.517 163 R HA 0.329 4.669 4.340 0.000 0.000 0.265 163 R C -0.128 175.900 176.300 -0.453 0.000 0.921 163 R CA -0.097 55.650 56.100 -0.588 0.000 1.054 163 R CB 0.093 29.592 30.300 -1.335 0.000 1.340 163 R HN 0.597 nan 8.270 nan 0.000 0.551 164 K N -0.368 119.866 120.400 -0.275 0.000 2.598 164 K HA 0.418 4.738 4.320 0.000 0.000 0.271 164 K C -0.941 175.656 176.600 -0.005 0.000 0.947 164 K CA 0.250 56.487 56.287 -0.083 0.000 0.854 164 K CB 1.874 34.375 32.500 0.002 0.000 1.401 164 K HN 0.165 nan 8.250 nan 0.000 0.415 165 G N 2.493 111.295 108.800 0.003 0.000 2.483 165 G HA2 -0.102 3.858 3.960 0.000 0.000 0.521 165 G HA3 -0.102 3.858 3.960 0.000 0.000 0.521 165 G C -2.305 172.526 174.900 -0.114 0.000 1.278 165 G CA -0.284 44.807 45.100 -0.015 0.000 0.965 165 G HN 0.446 nan 8.290 nan 0.000 0.504 166 P HA 0.374 nan 4.420 nan 0.000 0.245 166 P C 0.928 178.073 177.300 -0.258 0.000 1.203 166 P CA 1.193 64.094 63.100 -0.332 0.000 0.792 166 P CB 0.113 31.416 31.700 -0.662 0.000 0.997 167 A N 3.127 125.840 122.820 -0.178 0.000 2.524 167 A HA 0.206 4.526 4.320 0.000 0.000 0.250 167 A C -0.902 176.670 177.584 -0.020 0.000 1.078 167 A CA -0.763 51.271 52.037 -0.005 0.000 0.761 167 A CB -0.200 18.827 19.000 0.045 0.000 1.012 167 A HN 0.121 nan 8.150 nan 0.000 0.500 168 P HA 0.042 nan 4.420 nan 0.000 0.235 168 P C 0.097 177.406 177.300 0.015 0.000 1.177 168 P CA 0.901 64.006 63.100 0.010 0.000 0.785 168 P CB 0.488 32.201 31.700 0.021 0.000 0.885 169 E N -0.611 119.619 120.200 0.050 0.000 2.450 169 E HA 0.324 4.674 4.350 0.000 0.000 0.272 169 E C -0.497 176.190 176.600 0.144 0.000 0.967 169 E CA -1.049 55.391 56.400 0.066 0.000 0.818 169 E CB 0.756 30.487 29.700 0.051 0.000 1.401 169 E HN -0.102 nan 8.360 nan 0.000 0.450 170 N N 0.890 119.664 118.700 0.124 0.000 2.530 170 N HA 0.198 4.938 4.740 0.000 0.000 0.277 170 N C -0.307 175.272 175.510 0.115 0.000 1.168 170 N CA -0.158 52.996 53.050 0.173 0.000 0.979 170 N CB 0.536 39.087 38.487 0.105 0.000 1.141 170 N HN 0.331 nan 8.380 nan 0.000 0.459 171 L N 2.652 123.900 121.223 0.040 0.000 2.601 171 L HA 0.054 4.394 4.340 0.000 0.000 0.277 171 L C -1.843 175.012 176.870 -0.024 0.000 1.219 171 L CA -1.128 53.640 54.840 -0.119 0.000 0.915 171 L CB -0.339 41.495 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 -0.598 176.799 177.300 0.162 0.000 1.223 172 P CA -0.000 63.178 63.100 0.130 0.000 0.784 172 P CB 0.657 32.462 31.700 0.175 0.000 0.923 173 I N 3.831 124.466 120.570 0.108 0.000 2.362 173 I HA 0.341 4.512 4.170 0.000 0.000 0.289 173 I C -1.986 174.158 176.117 0.045 0.000 0.994 173 I CA -2.568 58.742 61.300 0.017 0.000 1.158 173 I CB 2.064 40.066 38.000 0.005 0.000 1.315 173 I HN 0.211 nan 8.210 nan 0.000 0.451 174 P HA 0.221 nan 4.420 nan 0.000 0.278 174 P C -0.560 176.714 177.300 -0.044 0.000 1.266 174 P CA -0.599 62.501 63.100 0.000 0.000 0.807 174 P CB 1.093 32.634 31.700 -0.265 0.000 1.094 175 L N 0.412 121.638 121.223 0.004 0.000 2.584 175 L HA 0.296 4.636 4.340 0.000 0.000 0.272 175 L C 0.736 177.531 176.870 -0.126 0.000 1.195 175 L CA 0.522 55.342 54.840 -0.034 0.000 0.920 175 L CB -0.512 41.543 42.059 -0.007 0.000 1.173 175 L HN 0.528 nan 8.230 nan 0.000 0.489 176 A N 5.340 128.083 122.820 -0.129 0.000 2.566 176 A HA 0.786 5.106 4.320 0.000 0.000 0.297 176 A C -1.178 176.326 177.584 -0.133 0.000 1.059 176 A CA -0.768 51.151 52.037 -0.197 0.000 0.691 176 A CB 1.862 20.726 19.000 -0.227 0.000 1.282 176 A HN 0.663 nan 8.150 nan 0.000 0.401 177 K N 1.054 121.351 120.400 -0.171 0.000 2.589 177 K HA 0.509 4.829 4.320 0.000 0.000 0.265 177 K C -1.897 174.638 176.600 -0.109 0.000 0.935 177 K CA -0.732 55.515 56.287 -0.066 0.000 0.850 177 K CB 0.826 33.311 32.500 -0.024 0.000 1.372 177 K HN 0.318 nan 8.250 nan 0.000 0.420 178 F N 2.863 122.731 119.950 -0.137 0.000 2.541 178 F HA 0.111 4.638 4.527 0.000 0.000 0.378 178 F C 1.474 177.222 175.800 -0.085 0.000 1.068 178 F CA -0.504 57.404 58.000 -0.153 0.000 1.199 178 F CB 0.506 39.396 39.000 -0.184 0.000 1.091 178 F HN 0.513 nan 8.300 nan 0.000 0.555 179 I N 2.408 123.010 120.570 0.053 0.000 3.578 179 I HA -0.008 4.162 4.170 0.000 0.000 0.295 179 I C 0.240 176.404 176.117 0.078 0.000 1.280 179 I CA 0.907 62.252 61.300 0.076 0.000 1.347 179 I CB -1.562 36.518 38.000 0.133 0.000 1.051 179 I HN 0.757 nan 8.210 nan 0.000 0.460 180 D N -3.122 117.340 120.400 0.104 0.000 2.918 180 D HA -0.069 4.571 4.640 0.000 0.000 0.342 180 D C 0.730 177.099 176.300 0.114 0.000 1.403 180 D CA -0.420 53.627 54.000 0.079 0.000 0.776 180 D CB 0.711 41.535 40.800 0.041 0.000 1.365 180 D HN -0.267 nan 8.370 nan 0.000 0.468 181 E N -0.414 119.820 120.200 0.057 0.000 2.113 181 E HA -0.217 4.133 4.350 0.000 0.000 0.210 181 E C 1.110 177.763 176.600 0.088 0.000 1.040 181 E CA 2.827 59.252 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 -0.714 113.890 114.554 0.083 0.000 3.337 182 T HA 0.272 4.622 4.350 0.000 0.000 0.299 182 T C -0.940 173.746 174.700 -0.022 0.000 0.998 182 T CA -0.001 62.136 62.100 0.062 0.000 0.948 182 T CB -0.067 68.827 68.868 0.043 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 -0.032 0.000 2.879 183 T HA 0.602 4.952 4.350 0.000 0.000 0.290 183 T C -0.684 173.837 174.700 -0.298 0.000 0.993 183 T CA -0.413 61.613 62.100 -0.124 0.000 0.975 183 T CB 1.350 70.216 68.868 -0.004 0.000 0.981 183 T HN 0.235 nan 8.240 nan 0.000 0.439 184 I N 2.760 123.049 120.570 -0.467 0.000 2.412 184 I HA 0.411 4.581 4.170 0.000 0.000 0.296 184 I C 0.163 176.021 176.117 -0.433 0.000 0.987 184 I CA -0.824 60.106 61.300 -0.615 0.000 1.180 184 I CB 1.972 39.478 38.000 -0.822 0.000 1.340 184 I HN 0.460 nan 8.210 nan 0.000 0.455 185 Q N 7.121 126.659 119.800 -0.437 0.000 2.372 185 Q HA 0.498 4.838 4.340 0.000 0.000 0.259 185 Q C -1.621 174.028 176.000 -0.585 0.000 0.993 185 Q CA -0.643 54.773 55.803 -0.645 0.000 0.854 185 Q CB 1.178 29.561 28.738 -0.593 0.000 1.231 185 Q HN 0.619 nan 8.270 nan 0.000 0.462 186 L N 3.752 124.550 121.223 -0.709 0.000 2.350 186 L HA 0.647 4.987 4.340 0.000 0.000 0.275 186 L C 0.841 177.329 176.870 -0.636 0.000 1.099 186 L CA 0.176 54.581 54.840 -0.726 0.000 0.808 186 L CB 0.966 42.382 42.059 -1.073 0.000 1.149 186 L HN 1.007 nan 8.230 nan 0.000 0.442 187 G N 0.000 108.619 108.800 -0.302 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 45.102 45.100 0.002 0.000 0.502 187 G HN 0.000 nan 8.290 nan 0.000 0.925