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 3gdv_1_B DATA FIRST_RESID 37 DATA SEQUENCE FDSTDETPAS YNLAVRRAAP AVVNVYNRGL NTNSHNQLEI RTLGSGVIMD DATA SEQUENCE QRGYIITNKH VINDADQIIV ALQDGRVFEA LLVGSDSLTD LAVLKINATG DATA SEQUENCE GLPTIPINAR RVPHIGDVVL AIGNPYNLGQ TITQGIISAT GRIGLNPTGR DATA SEQUENCE QNFLQTDASI NPGNXGGALV NSLGELMGIN TLSFDXXXXG ETPEGIGFAI DATA SEQUENCE PFQLATKIMD KLIRDGRVIR GYIGIXXXXX XXXXXXXXXX XXXXXIVVNE DATA SEQUENCE VSPDGPAANA GIQVNDLIIS VDNKPAIXXL ETMAQVAEIR PGSVIPVVXX DATA SEQUENCE XXXXXXTLQV TIQEYPAT 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 37 F HA 0.000 nan 4.527 nan 0.000 0.279 37 F C 0.000 175.798 175.800 -0.003 0.000 0.967 37 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 37 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 38 D N 0.986 121.445 120.400 0.099 0.000 2.620 38 D HA 0.457 5.097 4.640 0.000 0.000 0.252 38 D C -0.265 176.117 176.300 0.135 0.000 1.207 38 D CA -0.112 53.893 54.000 0.008 0.000 0.884 38 D CB 2.109 42.898 40.800 -0.017 0.000 1.262 38 D HN 0.747 nan 8.370 nan 0.000 0.552 39 S N 0.730 116.520 115.700 0.150 0.000 2.593 39 S HA 0.017 4.487 4.470 0.000 0.000 0.236 39 S C 1.521 176.164 174.600 0.073 0.000 0.991 39 S CA 0.198 58.489 58.200 0.152 0.000 0.963 39 S CB -0.107 63.231 63.200 0.231 0.000 0.865 39 S HN 0.460 nan 8.310 nan 0.000 0.488 40 T N 0.186 114.763 114.554 0.040 0.000 2.788 40 T HA -0.105 4.246 4.350 0.000 0.000 0.268 40 T C 1.113 175.824 174.700 0.018 0.000 1.044 40 T CA 1.457 63.568 62.100 0.020 0.000 1.139 40 T CB -0.525 68.345 68.868 0.002 0.000 0.867 40 T HN 0.249 nan 8.240 nan 0.000 0.454 41 D N 1.368 121.781 120.400 0.021 0.000 2.234 41 D HA 0.098 4.738 4.640 0.000 0.000 0.205 41 D C 1.055 177.365 176.300 0.017 0.000 0.962 41 D CA 0.438 54.448 54.000 0.016 0.000 0.855 41 D CB -0.163 40.647 40.800 0.016 0.000 0.951 41 D HN 0.637 nan 8.370 nan 0.000 0.500 42 E N 0.257 120.473 120.200 0.025 0.000 2.410 42 E HA 0.190 4.540 4.350 0.000 0.000 0.255 42 E C -0.251 176.354 176.600 0.009 0.000 1.194 42 E CA 0.481 56.892 56.400 0.019 0.000 0.955 42 E CB 0.617 30.335 29.700 0.030 0.000 0.988 42 E HN -0.131 nan 8.360 nan 0.000 0.461 43 T N 2.703 117.256 114.554 -0.002 0.000 2.847 43 T HA 0.316 4.666 4.350 0.000 0.000 0.291 43 T C -2.334 172.351 174.700 -0.024 0.000 0.998 43 T CA -1.387 60.706 62.100 -0.012 0.000 0.967 43 T CB 1.220 70.079 68.868 -0.016 0.000 0.954 43 T HN 0.259 nan 8.240 nan 0.000 0.441 44 P HA 0.426 nan 4.420 nan 0.000 0.268 44 P C -0.428 176.828 177.300 -0.073 0.000 1.204 44 P CA -0.523 62.553 63.100 -0.040 0.000 0.768 44 P CB 0.277 31.958 31.700 -0.031 0.000 0.842 45 A N 2.313 125.076 122.820 -0.095 0.000 2.540 45 A HA 0.428 4.748 4.320 0.000 0.000 0.239 45 A C 0.484 177.929 177.584 -0.231 0.000 1.061 45 A CA 0.502 52.442 52.037 -0.162 0.000 0.758 45 A CB -0.292 18.612 19.000 -0.159 0.000 0.991 45 A HN 0.531 nan 8.150 nan 0.000 0.502 46 S N 0.956 116.454 115.700 -0.338 0.000 2.543 46 S HA 0.534 5.004 4.470 0.000 0.000 0.274 46 S C -0.868 173.472 174.600 -0.434 0.000 1.149 46 S CA -0.530 57.466 58.200 -0.339 0.000 0.866 46 S CB 0.580 63.698 63.200 -0.137 0.000 1.111 46 S HN 0.553 nan 8.310 nan 0.000 0.457 47 Y N 2.971 123.272 120.300 0.003 0.000 2.658 47 Y HA 0.359 4.909 4.550 0.000 0.000 0.276 47 Y C 2.062 177.962 175.900 0.001 0.000 1.167 47 Y CA -0.351 57.749 58.100 0.001 0.000 1.230 47 Y CB 0.023 38.484 38.460 0.001 0.000 1.144 47 Y HN 0.746 nan 8.280 nan 0.000 0.529 48 N N 0.948 119.694 118.700 0.076 0.000 2.205 48 N HA -0.211 4.530 4.740 0.000 0.000 0.186 48 N C 1.925 177.466 175.510 0.052 0.000 1.015 48 N CA 1.047 54.130 53.050 0.055 0.000 0.862 48 N CB 0.040 38.540 38.487 0.022 0.000 0.986 48 N HN 0.456 nan 8.380 nan 0.000 0.429 49 L N 1.554 122.807 121.223 0.050 0.000 1.989 49 L HA -0.087 4.253 4.340 0.000 0.000 0.211 49 L C 2.431 179.329 176.870 0.046 0.000 1.071 49 L CA 2.113 56.977 54.840 0.041 0.000 0.749 49 L CB -1.026 41.055 42.059 0.037 0.000 0.890 49 L HN 0.167 nan 8.230 nan 0.000 0.431 50 A N -1.107 121.755 122.820 0.070 0.000 1.978 50 A HA -0.166 4.154 4.320 0.000 0.000 0.220 50 A C 2.245 179.849 177.584 0.033 0.000 1.170 50 A CA 2.119 54.185 52.037 0.048 0.000 0.636 50 A CB -1.147 17.888 19.000 0.058 0.000 0.810 50 A HN 0.375 nan 8.150 nan 0.000 0.448 51 V N -0.126 119.816 119.914 0.048 0.000 2.307 51 V HA -0.231 3.889 4.120 0.000 0.000 0.245 51 V C 2.568 178.677 176.094 0.025 0.000 1.045 51 V CA 2.072 64.393 62.300 0.035 0.000 1.024 51 V CB -0.791 31.060 31.823 0.046 0.000 0.651 51 V HN 0.529 nan 8.190 nan 0.000 0.449 52 R N -0.219 120.296 120.500 0.025 0.000 2.120 52 R HA -0.107 4.233 4.340 0.000 0.000 0.234 52 R C 2.494 178.801 176.300 0.013 0.000 1.123 52 R CA 1.239 57.350 56.100 0.019 0.000 0.975 52 R CB -0.290 30.021 30.300 0.018 0.000 0.866 52 R HN 0.498 nan 8.270 nan 0.000 0.446 53 R N -0.221 120.285 120.500 0.011 0.000 2.075 53 R HA 0.031 4.371 4.340 0.000 0.000 0.226 53 R C 2.113 178.412 176.300 -0.003 0.000 1.114 53 R CA 1.309 57.411 56.100 0.003 0.000 0.972 53 R CB -0.018 30.282 30.300 -0.001 0.000 0.869 53 R HN 0.159 nan 8.270 nan 0.000 0.437 54 A N 0.581 123.399 122.820 -0.003 0.000 1.920 54 A HA 0.231 4.551 4.320 0.000 0.000 0.209 54 A C 2.235 179.817 177.584 -0.002 0.000 1.229 54 A CA 0.680 52.711 52.037 -0.010 0.000 0.671 54 A CB -0.432 18.557 19.000 -0.018 0.000 0.886 54 A HN 0.280 nan 8.150 nan 0.000 0.461 55 A N 0.875 123.697 122.820 0.004 0.000 1.927 55 A HA -0.116 4.204 4.320 0.000 0.000 0.220 55 A C 0.047 177.638 177.584 0.012 0.000 1.185 55 A CA 2.213 54.255 52.037 0.009 0.000 0.639 55 A CB -1.871 17.138 19.000 0.015 0.000 0.820 55 A HN 0.426 nan 8.150 nan 0.000 0.451 56 P HA -0.096 nan 4.420 nan 0.000 0.220 56 P C 1.139 178.449 177.300 0.016 0.000 1.144 56 P CA 1.750 64.861 63.100 0.018 0.000 0.800 56 P CB -0.031 31.679 31.700 0.016 0.000 0.772 57 A N -1.671 121.153 122.820 0.008 0.000 2.308 57 A HA 0.180 4.500 4.320 0.000 0.000 0.217 57 A C 0.689 178.274 177.584 0.001 0.000 1.216 57 A CA 0.157 52.196 52.037 0.003 0.000 0.864 57 A CB -0.098 18.900 19.000 -0.003 0.000 0.902 57 A HN -0.010 nan 8.150 nan 0.000 0.499 58 V N 1.579 121.495 119.914 0.003 0.000 2.439 58 V HA 0.435 4.555 4.120 0.000 0.000 0.282 58 V C 0.188 176.284 176.094 0.003 0.000 1.039 58 V CA -0.384 61.915 62.300 -0.002 0.000 0.913 58 V CB 1.162 32.982 31.823 -0.005 0.000 0.983 58 V HN 0.359 nan 8.190 nan 0.000 0.460 59 V N 2.347 122.258 119.914 -0.005 0.000 2.919 59 V HA 0.715 4.835 4.120 0.000 0.000 0.316 59 V C -0.367 175.706 176.094 -0.034 0.000 1.077 59 V CA -1.077 61.225 62.300 0.004 0.000 0.977 59 V CB 2.204 34.037 31.823 0.017 0.000 1.039 59 V HN 0.724 nan 8.190 nan 0.000 0.441 60 N N 1.466 120.146 118.700 -0.034 0.000 2.434 60 N HA 0.590 5.330 4.740 0.000 0.000 0.272 60 N C -0.707 174.654 175.510 -0.249 0.000 1.040 60 N CA -0.225 52.722 53.050 -0.171 0.000 0.956 60 N CB 1.622 40.031 38.487 -0.130 0.000 1.108 60 N HN 0.672 nan 8.380 nan 0.000 0.481 61 V N 3.098 122.784 119.914 -0.381 0.000 2.459 61 V HA 0.392 4.512 4.120 0.000 0.000 0.295 61 V C -0.951 174.870 176.094 -0.455 0.000 1.029 61 V CA -0.665 61.472 62.300 -0.270 0.000 0.874 61 V CB 0.573 32.309 31.823 -0.144 0.000 0.985 61 V HN 0.495 nan 8.190 nan 0.000 0.438 62 Y N 2.876 123.183 120.300 0.013 0.000 2.326 62 Y HA 0.413 4.963 4.550 0.000 0.000 0.331 62 Y C 0.387 176.294 175.900 0.012 0.000 0.962 62 Y CA -0.729 57.379 58.100 0.013 0.000 1.167 62 Y CB 1.447 39.918 38.460 0.018 0.000 1.148 62 Y HN 0.594 nan 8.280 nan 0.000 0.463 63 N N 4.289 123.067 118.700 0.130 0.000 2.415 63 N HA 0.216 4.957 4.740 0.000 0.000 0.246 63 N C -0.866 174.701 175.510 0.094 0.000 1.078 63 N CA -0.273 52.829 53.050 0.086 0.000 0.942 63 N CB 0.349 38.864 38.487 0.047 0.000 1.140 63 N HN 0.711 nan 8.380 nan 0.000 0.501 64 R N 1.523 122.071 120.500 0.081 0.000 2.474 64 R HA 0.681 5.021 4.340 0.000 0.000 0.295 64 R C 0.077 176.403 176.300 0.042 0.000 0.980 64 R CA -0.796 55.340 56.100 0.060 0.000 0.934 64 R CB 1.673 32.002 30.300 0.049 0.000 1.101 64 R HN 0.573 nan 8.270 nan 0.000 0.469 65 G N 2.129 110.950 108.800 0.035 0.000 2.563 65 G HA2 0.440 4.400 3.960 0.000 0.000 0.302 65 G HA3 0.440 4.400 3.960 0.000 0.000 0.302 65 G C -0.981 173.932 174.900 0.021 0.000 1.301 65 G CA -0.828 44.288 45.100 0.027 0.000 0.965 65 G HN 0.352 nan 8.290 nan 0.000 0.480 66 L N 1.785 123.019 121.223 0.018 0.000 2.361 66 L HA 0.154 4.494 4.340 0.000 0.000 0.278 66 L C 0.405 177.282 176.870 0.011 0.000 1.113 66 L CA -0.818 54.032 54.840 0.015 0.000 0.849 66 L CB 0.795 42.863 42.059 0.014 0.000 1.155 66 L HN 0.429 nan 8.230 nan 0.000 0.452 67 N N 2.232 120.938 118.700 0.010 0.000 2.549 67 N HA -0.031 4.709 4.740 0.000 0.000 0.267 67 N C 1.135 176.636 175.510 -0.015 0.000 1.182 67 N CA -0.035 53.014 53.050 -0.001 0.000 1.019 67 N CB 0.670 39.157 38.487 -0.001 0.000 1.380 67 N HN 0.662 nan 8.380 nan 0.000 0.505 68 T N -0.560 113.986 114.554 -0.014 0.000 3.163 68 T HA 0.020 4.370 4.350 0.000 0.000 0.260 68 T C 1.036 175.710 174.700 -0.044 0.000 1.156 68 T CA 0.451 62.538 62.100 -0.021 0.000 1.072 68 T CB 0.011 68.873 68.868 -0.011 0.000 0.937 68 T HN 0.283 nan 8.240 nan 0.000 0.528 69 N N 0.904 119.572 118.700 -0.052 0.000 2.376 69 N HA 0.092 4.832 4.740 0.000 0.000 0.177 69 N C 1.607 177.036 175.510 -0.134 0.000 1.024 69 N CA 0.637 53.645 53.050 -0.070 0.000 0.893 69 N CB 0.224 38.683 38.487 -0.048 0.000 0.980 69 N HN 0.466 nan 8.380 nan 0.000 0.439 70 S N -0.470 115.130 115.700 -0.167 0.000 3.200 70 S HA 0.163 4.633 4.470 0.000 0.000 0.173 70 S C 0.234 174.495 174.600 -0.565 0.000 0.768 70 S CA -0.135 57.862 58.200 -0.339 0.000 1.018 70 S CB 0.099 63.201 63.200 -0.164 0.000 0.769 70 S HN 0.213 nan 8.310 nan 0.000 0.736 71 H N 1.136 120.208 119.070 0.003 0.000 2.637 71 H HA 0.427 4.983 4.556 0.000 0.000 0.245 71 H C -0.431 174.899 175.328 0.002 0.000 1.190 71 H CA -0.214 55.836 56.048 0.002 0.000 0.934 71 H CB -0.055 29.708 29.762 0.001 0.000 1.950 71 H HN 0.458 nan 8.280 nan 0.000 0.614 72 N N 1.684 120.419 118.700 0.057 0.000 2.741 72 N HA -0.156 4.584 4.740 0.000 0.000 0.251 72 N C 0.429 175.964 175.510 0.043 0.000 1.112 72 N CA 0.687 53.762 53.050 0.041 0.000 0.750 72 N CB -0.650 37.862 38.487 0.042 0.000 1.119 72 N HN 0.645 nan 8.380 nan 0.000 0.561 73 Q N 0.289 120.120 119.800 0.051 0.000 2.352 73 Q HA 0.195 4.535 4.340 0.000 0.000 0.260 73 Q C 0.255 176.270 176.000 0.025 0.000 0.976 73 Q CA 0.081 55.907 55.803 0.040 0.000 0.881 73 Q CB 0.984 29.750 28.738 0.047 0.000 1.235 73 Q HN 0.439 nan 8.270 nan 0.000 0.419 74 L N 2.632 123.865 121.223 0.017 0.000 2.315 74 L HA 0.218 4.558 4.340 0.000 0.000 0.283 74 L C 0.239 177.116 176.870 0.011 0.000 1.089 74 L CA 0.236 55.084 54.840 0.013 0.000 0.833 74 L CB 0.481 42.543 42.059 0.006 0.000 1.170 74 L HN 0.684 nan 8.230 nan 0.000 0.442 75 E N 4.047 124.257 120.200 0.017 0.000 2.288 75 E HA 0.439 4.789 4.350 0.000 0.000 0.268 75 E C -0.897 175.722 176.600 0.032 0.000 0.885 75 E CA -0.891 55.521 56.400 0.020 0.000 0.767 75 E CB 2.725 32.439 29.700 0.023 0.000 1.220 75 E HN 0.436 nan 8.360 nan 0.000 0.427 76 I N 3.329 123.924 120.570 0.041 0.000 2.436 76 I HA 0.059 4.229 4.170 0.000 0.000 0.289 76 I C 1.499 177.659 176.117 0.072 0.000 1.083 76 I CA 0.278 61.624 61.300 0.077 0.000 1.372 76 I CB 0.216 38.283 38.000 0.111 0.000 1.408 76 I HN 0.497 nan 8.210 nan 0.000 0.516 77 R N 2.974 123.515 120.500 0.068 0.000 2.237 77 R HA 0.276 4.616 4.340 0.000 0.000 0.195 77 R C -0.184 176.152 176.300 0.060 0.000 0.956 77 R CA 0.212 56.346 56.100 0.056 0.000 1.029 77 R CB 0.145 30.471 30.300 0.044 0.000 0.972 77 R HN 0.479 nan 8.270 nan 0.000 0.493 78 T N 1.883 116.478 114.554 0.067 0.000 3.041 78 T HA 0.469 4.819 4.350 0.000 0.000 0.321 78 T C -1.373 173.354 174.700 0.045 0.000 1.184 78 T CA -0.963 61.169 62.100 0.052 0.000 1.050 78 T CB 2.142 71.035 68.868 0.042 0.000 1.159 78 T HN 0.208 nan 8.240 nan 0.000 0.469 79 L N 0.040 121.268 121.223 0.009 0.000 2.333 79 L HA 1.119 5.460 4.340 0.000 0.000 0.263 79 L C 0.064 176.854 176.870 -0.134 0.000 1.014 79 L CA -0.440 54.351 54.840 -0.081 0.000 0.820 79 L CB 1.665 43.688 42.059 -0.060 0.000 1.352 79 L HN 0.885 nan 8.230 nan 0.000 0.421 80 G N -0.166 108.503 108.800 -0.218 0.000 2.664 80 G HA2 0.730 4.690 3.960 0.000 0.000 0.303 80 G HA3 0.730 4.690 3.960 0.000 0.000 0.303 80 G C -1.531 173.248 174.900 -0.202 0.000 1.243 80 G CA -0.271 44.722 45.100 -0.178 0.000 0.826 80 G HN 0.794 nan 8.290 nan 0.000 0.498 81 S N -2.106 113.507 115.700 -0.144 0.000 2.697 81 S HA 0.933 5.403 4.470 0.000 0.000 0.289 81 S C -0.240 174.309 174.600 -0.084 0.000 1.149 81 S CA -0.053 58.078 58.200 -0.114 0.000 0.850 81 S CB 1.893 65.045 63.200 -0.080 0.000 1.151 81 S HN 1.634 nan 8.310 nan 0.000 0.491 82 G N -0.281 108.485 108.800 -0.056 0.000 2.677 82 G HA2 0.602 4.562 3.960 0.000 0.000 0.291 82 G HA3 0.602 4.562 3.960 0.000 0.000 0.291 82 G C -2.076 172.813 174.900 -0.018 0.000 1.435 82 G CA -0.488 44.591 45.100 -0.034 0.000 0.826 82 G HN 0.630 nan 8.290 nan 0.000 0.491 83 V N 1.063 120.974 119.914 -0.006 0.000 2.444 83 V HA 0.383 4.503 4.120 0.000 0.000 0.294 83 V C 0.043 176.140 176.094 0.005 0.000 1.022 83 V CA -0.593 61.707 62.300 0.000 0.000 0.850 83 V CB 1.545 33.372 31.823 0.007 0.000 0.992 83 V HN 0.654 nan 8.190 nan 0.000 0.426 84 I N 5.946 126.515 120.570 -0.001 0.000 2.494 84 I HA 0.088 4.259 4.170 0.000 0.000 0.289 84 I C 1.242 177.367 176.117 0.012 0.000 1.106 84 I CA 0.125 61.424 61.300 -0.002 0.000 1.369 84 I CB 0.745 38.733 38.000 -0.020 0.000 1.410 84 I HN 0.612 nan 8.210 nan 0.000 0.523 85 M N 3.921 123.543 119.600 0.035 0.000 2.486 85 M HA 0.110 4.590 4.480 0.000 0.000 0.264 85 M C 0.122 176.450 176.300 0.047 0.000 1.125 85 M CA 0.774 56.098 55.300 0.041 0.000 1.144 85 M CB -1.012 31.619 32.600 0.051 0.000 1.353 85 M HN 0.676 nan 8.290 nan 0.000 0.466 86 D N -2.308 118.132 120.400 0.067 0.000 2.599 86 D HA 0.198 4.838 4.640 0.000 0.000 0.252 86 D C 0.107 176.427 176.300 0.035 0.000 1.232 86 D CA -0.581 53.455 54.000 0.060 0.000 0.819 86 D CB 0.760 41.613 40.800 0.088 0.000 1.401 86 D HN -0.081 nan 8.370 nan 0.000 0.429 87 Q N -0.338 119.473 119.800 0.018 0.000 2.248 87 Q HA -0.170 4.170 4.340 0.000 0.000 0.208 87 Q C 1.518 177.496 176.000 -0.037 0.000 0.984 87 Q CA 1.336 57.134 55.803 -0.009 0.000 0.875 87 Q CB -0.160 28.578 28.738 -0.000 0.000 0.910 87 Q HN 0.406 nan 8.270 nan 0.000 0.433 88 R N -0.588 119.903 120.500 -0.016 0.000 2.241 88 R HA -0.053 4.287 4.340 0.000 0.000 0.224 88 R C 1.051 177.195 176.300 -0.260 0.000 1.101 88 R CA 0.719 56.766 56.100 -0.088 0.000 0.995 88 R CB 0.020 30.331 30.300 0.017 0.000 0.870 88 R HN 0.413 nan 8.270 nan 0.000 0.463 89 G N -0.327 108.341 108.800 -0.220 0.000 2.141 89 G HA2 -0.259 3.701 3.960 0.000 0.000 0.195 89 G HA3 -0.259 3.701 3.960 0.000 0.000 0.195 89 G C -0.468 174.232 174.900 -0.333 0.000 1.012 89 G CA -0.647 44.276 45.100 -0.294 0.000 0.696 89 G HN 0.280 nan 8.290 nan 0.000 0.508 90 Y N -0.215 120.046 120.300 -0.066 0.000 2.336 90 Y HA 0.647 5.197 4.550 0.000 0.000 0.335 90 Y C 1.134 177.006 175.900 -0.046 0.000 1.046 90 Y CA -0.503 57.568 58.100 -0.050 0.000 1.198 90 Y CB 0.899 39.340 38.460 -0.032 0.000 1.182 90 Y HN 0.149 nan 8.280 nan 0.000 0.502 91 I N 4.926 125.561 120.570 0.108 0.000 2.509 91 I HA 0.360 4.530 4.170 0.000 0.000 0.293 91 I C -0.594 175.552 176.117 0.047 0.000 1.020 91 I CA -0.694 60.632 61.300 0.044 0.000 1.088 91 I CB 1.841 39.839 38.000 -0.003 0.000 1.267 91 I HN 0.454 nan 8.210 nan 0.000 0.430 92 I N 4.375 124.964 120.570 0.031 0.000 2.428 92 I HA 0.435 4.605 4.170 0.000 0.000 0.296 92 I C 0.244 176.363 176.117 0.003 0.000 0.985 92 I CA 0.071 61.384 61.300 0.022 0.000 1.260 92 I CB 1.927 39.944 38.000 0.028 0.000 1.389 92 I HN 0.583 nan 8.210 nan 0.000 0.484 93 T N 3.963 118.512 114.554 -0.008 0.000 2.671 93 T HA 0.339 4.689 4.350 0.000 0.000 0.300 93 T C -0.958 173.715 174.700 -0.044 0.000 1.238 93 T CA -0.749 61.329 62.100 -0.036 0.000 1.020 93 T CB 1.277 70.109 68.868 -0.059 0.000 1.503 93 T HN 0.615 nan 8.240 nan 0.000 0.497 94 N N 1.300 119.938 118.700 -0.103 0.000 2.518 94 N HA 0.292 5.032 4.740 0.000 0.000 0.283 94 N C 1.047 176.473 175.510 -0.140 0.000 1.119 94 N CA -0.539 52.435 53.050 -0.126 0.000 0.983 94 N CB 1.196 39.508 38.487 -0.291 0.000 1.139 94 N HN 0.553 nan 8.380 nan 0.000 0.465 95 K N 1.534 121.911 120.400 -0.039 0.000 2.103 95 K HA -0.229 4.091 4.320 0.000 0.000 0.207 95 K C 1.757 178.353 176.600 -0.008 0.000 1.048 95 K CA 1.280 57.562 56.287 -0.008 0.000 0.930 95 K CB -0.082 32.441 32.500 0.038 0.000 0.716 95 K HN 0.733 nan 8.250 nan 0.000 0.444 96 H N -0.847 118.233 119.070 0.017 0.000 2.491 96 H HA -0.033 4.523 4.556 0.000 0.000 0.290 96 H C 1.741 177.073 175.328 0.006 0.000 1.050 96 H CA 0.958 57.013 56.048 0.011 0.000 1.309 96 H CB -0.181 29.588 29.762 0.012 0.000 1.392 96 H HN 0.033 nan 8.280 nan 0.000 0.554 97 V N 2.080 121.748 119.914 -0.410 0.000 2.427 97 V HA -0.206 3.914 4.120 0.000 0.000 0.248 97 V C 2.399 178.443 176.094 -0.083 0.000 1.051 97 V CA 1.797 63.953 62.300 -0.241 0.000 1.048 97 V CB -0.366 31.289 31.823 -0.280 0.000 0.666 97 V HN 0.553 nan 8.190 nan 0.000 0.456 98 I N -2.892 117.641 120.570 -0.062 0.000 3.956 98 I HA 0.289 4.459 4.170 0.000 0.000 0.333 98 I C 0.567 176.688 176.117 0.007 0.000 1.302 98 I CA -0.589 60.701 61.300 -0.017 0.000 1.122 98 I CB -0.792 37.199 38.000 -0.016 0.000 1.013 98 I HN 0.001 nan 8.210 nan 0.000 0.405 99 N N 3.143 121.854 118.700 0.018 0.000 2.357 99 N HA -0.076 4.664 4.740 0.000 0.000 0.257 99 N C 0.270 175.796 175.510 0.028 0.000 1.250 99 N CA 1.057 54.125 53.050 0.029 0.000 0.862 99 N CB -0.000 38.515 38.487 0.047 0.000 1.066 99 N HN 0.274 nan 8.380 nan 0.000 0.468 100 D N -1.734 118.680 120.400 0.023 0.000 2.946 100 D HA -0.183 4.457 4.640 0.000 0.000 0.202 100 D C -0.182 176.132 176.300 0.023 0.000 1.068 100 D CA 1.111 55.124 54.000 0.021 0.000 1.011 100 D CB -1.293 39.521 40.800 0.023 0.000 1.105 100 D HN 0.694 nan 8.370 nan 0.000 0.425 101 A N 0.642 123.477 122.820 0.025 0.000 2.540 101 A HA 0.126 4.446 4.320 0.000 0.000 0.239 101 A C 1.192 178.791 177.584 0.025 0.000 1.061 101 A CA 0.657 52.711 52.037 0.028 0.000 0.758 101 A CB 0.405 19.424 19.000 0.030 0.000 0.991 101 A HN 0.024 nan 8.150 nan 0.000 0.502 102 D N -0.147 120.269 120.400 0.027 0.000 2.301 102 D HA 0.055 4.695 4.640 0.000 0.000 0.206 102 D C 0.606 176.922 176.300 0.027 0.000 0.979 102 D CA 1.051 55.065 54.000 0.023 0.000 0.874 102 D CB 0.397 41.209 40.800 0.021 0.000 0.968 102 D HN 0.717 nan 8.370 nan 0.000 0.510 103 Q N 0.346 120.166 119.800 0.033 0.000 2.309 103 Q HA 0.423 4.764 4.340 0.000 0.000 0.273 103 Q C -1.762 174.270 176.000 0.053 0.000 1.040 103 Q CA -0.459 55.368 55.803 0.039 0.000 0.834 103 Q CB 2.012 30.771 28.738 0.035 0.000 1.345 103 Q HN -0.071 nan 8.270 nan 0.000 0.414 104 I N 4.703 125.307 120.570 0.057 0.000 2.354 104 I HA 0.359 4.529 4.170 0.000 0.000 0.286 104 I C -0.536 175.638 176.117 0.096 0.000 1.007 104 I CA -0.827 60.515 61.300 0.071 0.000 1.167 104 I CB 1.167 39.197 38.000 0.050 0.000 1.320 104 I HN 0.488 nan 8.210 nan 0.000 0.458 105 I N 7.208 127.863 120.570 0.141 0.000 2.359 105 I HA 0.360 4.530 4.170 0.000 0.000 0.294 105 I C 0.067 176.319 176.117 0.225 0.000 0.987 105 I CA -0.763 60.643 61.300 0.177 0.000 1.225 105 I CB 1.721 39.824 38.000 0.171 0.000 1.366 105 I HN 0.138 nan 8.210 nan 0.000 0.466 106 V N 5.649 125.689 119.914 0.211 0.000 2.417 106 V HA 0.704 4.824 4.120 0.000 0.000 0.291 106 V C 0.254 176.505 176.094 0.261 0.000 1.024 106 V CA -0.630 61.791 62.300 0.202 0.000 0.861 106 V CB 1.623 33.535 31.823 0.149 0.000 0.985 106 V HN 0.883 nan 8.190 nan 0.000 0.436 107 A N 5.795 128.757 122.820 0.238 0.000 2.331 107 A HA 0.886 5.206 4.320 0.000 0.000 0.320 107 A C -1.055 176.629 177.584 0.167 0.000 1.138 107 A CA -0.474 51.692 52.037 0.215 0.000 0.790 107 A CB 0.967 20.124 19.000 0.262 0.000 1.206 107 A HN 0.638 nan 8.150 nan 0.000 0.470 108 L N 1.258 122.579 121.223 0.165 0.000 2.375 108 L HA 0.367 4.707 4.340 0.000 0.000 0.268 108 L C 1.452 178.376 176.870 0.090 0.000 1.058 108 L CA -0.061 54.856 54.840 0.129 0.000 0.803 108 L CB 0.934 43.091 42.059 0.165 0.000 1.212 108 L HN 0.733 nan 8.230 nan 0.000 0.451 109 Q N 0.728 120.569 119.800 0.068 0.000 2.291 109 Q HA -0.151 4.189 4.340 0.000 0.000 0.206 109 Q C 0.926 176.954 176.000 0.047 0.000 0.976 109 Q CA 1.056 56.891 55.803 0.053 0.000 0.875 109 Q CB -0.361 28.402 28.738 0.041 0.000 0.927 109 Q HN 0.802 nan 8.270 nan 0.000 0.450 110 D N -1.388 119.044 120.400 0.053 0.000 2.349 110 D HA 0.079 4.720 4.640 0.000 0.000 0.224 110 D C 1.146 177.466 176.300 0.034 0.000 1.029 110 D CA 0.848 54.874 54.000 0.043 0.000 0.879 110 D CB 0.006 40.834 40.800 0.047 0.000 0.906 110 D HN 0.237 nan 8.370 nan 0.000 0.528 111 G N -0.186 108.636 108.800 0.037 0.000 2.213 111 G HA2 -0.276 3.684 3.960 0.000 0.000 0.226 111 G HA3 -0.276 3.684 3.960 0.000 0.000 0.226 111 G C 0.350 175.243 174.900 -0.011 0.000 0.992 111 G CA -0.244 44.866 45.100 0.016 0.000 0.632 111 G HN 0.414 nan 8.290 nan 0.000 0.511 112 R N -0.038 120.460 120.500 -0.003 0.000 2.594 112 R HA 0.520 4.860 4.340 0.000 0.000 0.272 112 R C -0.280 175.936 176.300 -0.139 0.000 1.074 112 R CA 0.174 56.207 56.100 -0.111 0.000 1.105 112 R CB 1.248 31.516 30.300 -0.053 0.000 1.008 112 R HN 0.118 nan 8.270 nan 0.000 0.472 113 V N 3.917 123.607 119.914 -0.374 0.000 2.709 113 V HA 0.504 4.624 4.120 0.000 0.000 0.308 113 V C -0.963 174.856 176.094 -0.459 0.000 1.062 113 V CA -0.680 61.483 62.300 -0.228 0.000 0.901 113 V CB 1.636 33.386 31.823 -0.121 0.000 1.003 113 V HN 0.542 nan 8.190 nan 0.000 0.425 114 F N 1.163 121.127 119.950 0.023 0.000 2.588 114 F HA 0.498 5.025 4.527 0.000 0.000 0.310 114 F C 0.142 175.953 175.800 0.019 0.000 1.082 114 F CA -0.703 57.305 58.000 0.013 0.000 0.929 114 F CB 1.996 40.998 39.000 0.004 0.000 1.254 114 F HN 0.473 nan 8.300 nan 0.000 0.455 115 E N 1.647 121.968 120.200 0.201 0.000 2.289 115 E HA 0.623 4.973 4.350 0.000 0.000 0.278 115 E C -0.999 175.676 176.600 0.125 0.000 1.032 115 E CA -0.440 56.038 56.400 0.130 0.000 0.854 115 E CB 1.022 30.770 29.700 0.080 0.000 1.046 115 E HN 0.694 nan 8.360 nan 0.000 0.409 116 A N 4.313 127.186 122.820 0.088 0.000 2.312 116 A HA 0.473 4.793 4.320 0.000 0.000 0.326 116 A C -1.133 176.469 177.584 0.030 0.000 1.172 116 A CA -0.740 51.325 52.037 0.046 0.000 0.821 116 A CB 0.909 19.932 19.000 0.038 0.000 1.166 116 A HN 0.595 nan 8.150 nan 0.000 0.493 117 L N 2.219 123.449 121.223 0.012 0.000 2.307 117 L HA 0.583 4.923 4.340 0.000 0.000 0.282 117 L C -0.554 176.330 176.870 0.024 0.000 1.051 117 L CA -0.617 54.233 54.840 0.017 0.000 0.804 117 L CB 1.341 43.405 42.059 0.009 0.000 1.197 117 L HN 0.610 nan 8.230 nan 0.000 0.431 118 L N 5.941 127.181 121.223 0.027 0.000 2.363 118 L HA 0.221 4.561 4.340 0.000 0.000 0.286 118 L C 0.602 177.495 176.870 0.039 0.000 1.106 118 L CA 0.469 55.327 54.840 0.030 0.000 0.859 118 L CB 0.810 42.882 42.059 0.022 0.000 1.223 118 L HN 0.665 nan 8.230 nan 0.000 0.446 119 V N 4.474 124.423 119.914 0.058 0.000 2.548 119 V HA 0.299 4.419 4.120 0.000 0.000 0.249 119 V C 1.224 177.341 176.094 0.039 0.000 1.055 119 V CA 1.192 63.535 62.300 0.073 0.000 1.065 119 V CB -0.903 31.003 31.823 0.138 0.000 0.681 119 V HN 0.977 nan 8.190 nan 0.000 0.462 120 G N -0.959 107.858 108.800 0.028 0.000 2.340 120 G HA2 0.486 4.447 3.960 0.000 0.000 0.298 120 G HA3 0.486 4.447 3.960 0.000 0.000 0.298 120 G C -0.974 173.932 174.900 0.009 0.000 1.498 120 G CA 0.142 45.249 45.100 0.012 0.000 0.847 120 G HN 0.498 nan 8.290 nan 0.000 0.594 121 S N -0.954 114.749 115.700 0.005 0.000 2.685 121 S HA 0.858 5.328 4.470 0.000 0.000 0.282 121 S C -1.805 172.798 174.600 0.005 0.000 1.159 121 S CA -0.521 57.683 58.200 0.006 0.000 0.833 121 S CB 2.771 65.976 63.200 0.009 0.000 1.151 121 S HN 1.137 nan 8.310 nan 0.000 0.485 122 D N -0.344 120.062 120.400 0.009 0.000 2.470 122 D HA 0.391 5.032 4.640 0.000 0.000 0.233 122 D C 0.729 177.040 176.300 0.019 0.000 1.372 122 D CA -0.008 53.998 54.000 0.010 0.000 0.994 122 D CB 1.681 42.483 40.800 0.004 0.000 1.377 122 D HN 0.484 nan 8.370 nan 0.000 0.586 123 S N 2.780 118.494 115.700 0.022 0.000 2.453 123 S HA -0.106 4.364 4.470 0.000 0.000 0.231 123 S C 1.782 176.401 174.600 0.031 0.000 1.005 123 S CA 0.281 58.500 58.200 0.031 0.000 0.949 123 S CB -0.130 63.087 63.200 0.027 0.000 0.774 123 S HN 0.438 nan 8.310 nan 0.000 0.510 124 L N 2.575 123.811 121.223 0.023 0.000 2.131 124 L HA 0.026 4.366 4.340 0.000 0.000 0.210 124 L C 2.687 179.553 176.870 -0.008 0.000 1.092 124 L CA 2.044 56.891 54.840 0.012 0.000 0.759 124 L CB -1.185 40.883 42.059 0.015 0.000 0.903 124 L HN 0.738 nan 8.230 nan 0.000 0.435 125 T N -6.127 108.423 114.554 -0.007 0.000 3.044 125 T HA 0.143 4.493 4.350 0.000 0.000 0.260 125 T C 0.708 175.425 174.700 0.028 0.000 1.019 125 T CA 0.244 62.327 62.100 -0.027 0.000 0.921 125 T CB -0.040 68.801 68.868 -0.045 0.000 1.053 125 T HN 0.161 nan 8.240 nan 0.000 0.533 126 D N 0.452 120.886 120.400 0.056 0.000 2.708 126 D HA -0.143 4.497 4.640 0.000 0.000 0.236 126 D C -0.620 175.725 176.300 0.076 0.000 1.146 126 D CA 0.422 54.480 54.000 0.098 0.000 0.662 126 D CB -1.790 39.117 40.800 0.179 0.000 1.059 126 D HN 0.611 nan 8.370 nan 0.000 0.428 127 L N -0.536 120.711 121.223 0.039 0.000 2.330 127 L HA 0.895 5.235 4.340 0.000 0.000 0.271 127 L C 0.376 177.253 176.870 0.012 0.000 1.013 127 L CA -0.479 54.375 54.840 0.023 0.000 0.816 127 L CB 1.892 43.959 42.059 0.014 0.000 1.287 127 L HN 0.181 nan 8.230 nan 0.000 0.435 128 A N 1.694 124.516 122.820 0.004 0.000 2.549 128 A HA 0.801 5.121 4.320 0.000 0.000 0.297 128 A C -1.580 176.011 177.584 0.011 0.000 1.061 128 A CA -0.467 51.573 52.037 0.004 0.000 0.690 128 A CB 1.967 20.964 19.000 -0.004 0.000 1.287 128 A HN 0.312 nan 8.150 nan 0.000 0.402 129 V N 2.316 122.243 119.914 0.022 0.000 2.495 129 V HA 0.545 4.665 4.120 0.000 0.000 0.298 129 V C -0.345 175.789 176.094 0.067 0.000 1.031 129 V CA -0.316 62.013 62.300 0.047 0.000 0.871 129 V CB 1.300 33.151 31.823 0.046 0.000 0.988 129 V HN 0.768 nan 8.190 nan 0.000 0.432 130 L N 3.469 124.735 121.223 0.072 0.000 2.322 130 L HA 0.766 5.106 4.340 0.000 0.000 0.269 130 L C -0.511 176.388 176.870 0.048 0.000 1.012 130 L CA -0.985 53.884 54.840 0.048 0.000 0.815 130 L CB 2.011 44.078 42.059 0.014 0.000 1.295 130 L HN 0.481 nan 8.230 nan 0.000 0.438 131 K N 2.471 122.857 120.400 -0.024 0.000 2.471 131 K HA 0.624 4.944 4.320 0.000 0.000 0.252 131 K C -1.165 175.325 176.600 -0.183 0.000 0.938 131 K CA -0.364 55.822 56.287 -0.168 0.000 0.796 131 K CB 1.328 33.717 32.500 -0.186 0.000 1.161 131 K HN 0.553 nan 8.250 nan 0.000 0.425 132 I N 0.260 120.659 120.570 -0.285 0.000 2.562 132 I HA 0.597 4.767 4.170 0.000 0.000 0.301 132 I C -0.325 175.576 176.117 -0.359 0.000 1.003 132 I CA -0.795 60.298 61.300 -0.346 0.000 1.127 132 I CB 2.096 39.721 38.000 -0.625 0.000 1.304 132 I HN 0.387 nan 8.210 nan 0.000 0.446 133 N N 3.880 122.439 118.700 -0.235 0.000 2.546 133 N HA 0.364 5.104 4.740 0.000 0.000 0.286 133 N C -0.142 175.347 175.510 -0.036 0.000 1.259 133 N CA -0.200 52.780 53.050 -0.116 0.000 0.939 133 N CB 0.834 39.308 38.487 -0.022 0.000 1.243 133 N HN 0.803 nan 8.380 nan 0.000 0.511 134 A N -0.182 122.546 122.820 -0.154 0.000 2.520 134 A HA 0.167 4.487 4.320 0.000 0.000 0.245 134 A C 1.660 179.267 177.584 0.039 0.000 1.072 134 A CA 0.082 52.158 52.037 0.065 0.000 0.761 134 A CB 0.155 19.135 19.000 -0.034 0.000 1.004 134 A HN 0.442 nan 8.150 nan 0.000 0.499 135 T N 1.797 116.401 114.554 0.085 0.000 2.737 135 T HA 0.062 4.412 4.350 0.000 0.000 0.265 135 T C 1.154 175.874 174.700 0.033 0.000 1.038 135 T CA 0.827 62.953 62.100 0.044 0.000 1.144 135 T CB -0.818 68.077 68.868 0.045 0.000 0.866 135 T HN 1.121 nan 8.240 nan 0.000 0.434 136 G N 1.251 110.083 108.800 0.054 0.000 2.442 136 G HA2 0.477 4.437 3.960 0.000 0.000 0.249 136 G HA3 0.477 4.437 3.960 0.000 0.000 0.249 136 G C 0.585 175.501 174.900 0.026 0.000 1.263 136 G CA -0.332 44.793 45.100 0.042 0.000 0.846 136 G HN 0.608 nan 8.290 nan 0.000 0.555 137 G N -0.314 108.494 108.800 0.013 0.000 2.855 137 G HA2 0.479 4.439 3.960 0.000 0.000 0.248 137 G HA3 0.479 4.439 3.960 0.000 0.000 0.248 137 G C -0.281 174.621 174.900 0.002 0.000 1.243 137 G CA 0.528 45.627 45.100 -0.000 0.000 0.881 137 G HN 1.290 nan 8.290 nan 0.000 0.598 138 L N -2.421 118.795 121.223 -0.012 0.000 2.465 138 L HA 0.672 5.012 4.340 0.000 0.000 0.257 138 L C -2.766 174.099 176.870 -0.008 0.000 0.988 138 L CA -2.480 52.354 54.840 -0.009 0.000 0.827 138 L CB 0.992 43.025 42.059 -0.044 0.000 1.397 138 L HN 0.272 nan 8.230 nan 0.000 0.410 139 P HA 0.398 nan 4.420 nan 0.000 0.269 139 P C -0.637 176.660 177.300 -0.004 0.000 1.209 139 P CA -0.151 62.951 63.100 0.002 0.000 0.776 139 P CB 0.631 32.336 31.700 0.009 0.000 0.876 140 T N -0.767 113.784 114.554 -0.004 0.000 2.907 140 T HA 0.532 4.883 4.350 0.000 0.000 0.292 140 T C -0.156 174.537 174.700 -0.010 0.000 1.043 140 T CA -0.952 61.145 62.100 -0.005 0.000 1.003 140 T CB 0.907 69.774 68.868 -0.001 0.000 1.084 140 T HN 0.165 nan 8.240 nan 0.000 0.483 141 I N 3.064 123.626 120.570 -0.014 0.000 2.556 141 I HA 0.337 4.508 4.170 0.000 0.000 0.284 141 I C -2.273 173.819 176.117 -0.043 0.000 1.114 141 I CA -2.115 59.169 61.300 -0.027 0.000 1.418 141 I CB 0.386 38.369 38.000 -0.028 0.000 1.394 141 I HN 0.504 nan 8.210 nan 0.000 0.552 142 P HA 0.247 nan 4.420 nan 0.000 0.267 142 P C -1.026 176.202 177.300 -0.120 0.000 1.205 142 P CA 0.352 63.411 63.100 -0.069 0.000 0.765 142 P CB 0.262 31.923 31.700 -0.064 0.000 0.828 143 I N 2.957 123.455 120.570 -0.120 0.000 2.478 143 I HA 0.276 4.446 4.170 0.000 0.000 0.287 143 I C -0.109 175.916 176.117 -0.153 0.000 1.042 143 I CA -0.597 60.588 61.300 -0.190 0.000 1.067 143 I CB 1.974 39.910 38.000 -0.106 0.000 1.233 143 I HN 0.193 nan 8.210 nan 0.000 0.431 144 N N 5.162 123.720 118.700 -0.236 0.000 2.707 144 N HA 0.363 5.103 4.740 0.000 0.000 0.235 144 N C 0.642 176.150 175.510 -0.002 0.000 1.028 144 N CA -0.253 52.733 53.050 -0.107 0.000 0.906 144 N CB 1.721 40.146 38.487 -0.103 0.000 1.131 144 N HN 0.746 nan 8.380 nan 0.000 0.509 145 A N 3.642 126.522 122.820 0.099 0.000 2.084 145 A HA -0.133 4.187 4.320 0.000 0.000 0.221 145 A C 1.965 179.666 177.584 0.195 0.000 1.161 145 A CA 1.210 53.385 52.037 0.230 0.000 0.653 145 A CB -0.083 18.999 19.000 0.136 0.000 0.802 145 A HN 0.698 nan 8.150 nan 0.000 0.457 146 R N -1.414 119.156 120.500 0.117 0.000 2.246 146 R HA 0.062 4.402 4.340 0.000 0.000 0.199 146 R C 0.709 177.066 176.300 0.095 0.000 0.984 146 R CA 0.003 56.155 56.100 0.087 0.000 1.015 146 R CB -0.048 30.283 30.300 0.052 0.000 0.930 146 R HN 0.312 nan 8.270 nan 0.000 0.475 147 R N 1.625 122.192 120.500 0.111 0.000 2.484 147 R HA 0.032 4.372 4.340 0.000 0.000 0.293 147 R C -0.934 175.432 176.300 0.110 0.000 1.023 147 R CA 0.286 56.433 56.100 0.078 0.000 1.037 147 R CB 0.479 30.787 30.300 0.014 0.000 0.951 147 R HN -0.194 nan 8.270 nan 0.000 0.418 148 V N 8.738 128.637 119.914 -0.024 0.000 2.350 148 V HA 0.364 4.484 4.120 0.000 0.000 0.276 148 V C -2.000 173.858 176.094 -0.394 0.000 1.028 148 V CA -2.024 60.196 62.300 -0.134 0.000 0.860 148 V CB 1.394 33.147 31.823 -0.117 0.000 0.990 148 V HN 0.829 nan 8.190 nan 0.000 0.453 149 P HA 0.332 nan 4.420 nan 0.000 0.271 149 P C -0.849 176.272 177.300 -0.298 0.000 1.216 149 P CA 0.012 62.998 63.100 -0.190 0.000 0.776 149 P CB 0.303 32.005 31.700 0.004 0.000 0.881 150 H N 0.511 119.608 119.070 0.045 0.000 2.572 150 H HA 0.410 4.966 4.556 0.000 0.000 0.359 150 H C 0.153 175.496 175.328 0.025 0.000 1.134 150 H CA -1.067 55.000 56.048 0.032 0.000 1.187 150 H CB 1.064 30.842 29.762 0.025 0.000 1.597 150 H HN 0.280 nan 8.280 nan 0.000 0.524 151 I N 2.515 123.178 120.570 0.155 0.000 2.828 151 I HA -0.069 4.101 4.170 0.000 0.000 0.292 151 I C 1.221 177.382 176.117 0.074 0.000 1.206 151 I CA 1.514 62.865 61.300 0.086 0.000 1.420 151 I CB 0.095 38.133 38.000 0.064 0.000 1.368 151 I HN 1.138 nan 8.210 nan 0.000 0.556 152 G N 4.112 112.941 108.800 0.048 0.000 2.218 152 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 152 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 152 G C -0.020 174.901 174.900 0.034 0.000 0.994 152 G CA -0.542 44.578 45.100 0.034 0.000 0.637 152 G HN 0.575 nan 8.290 nan 0.000 0.505 153 D N 1.095 121.525 120.400 0.049 0.000 2.455 153 D HA 0.395 5.035 4.640 0.000 0.000 0.241 153 D C 1.032 177.324 176.300 -0.013 0.000 1.138 153 D CA 0.032 54.052 54.000 0.034 0.000 0.877 153 D CB 1.524 42.349 40.800 0.041 0.000 1.187 153 D HN 0.206 nan 8.370 nan 0.000 0.451 154 V N 2.917 122.808 119.914 -0.039 0.000 2.655 154 V HA 0.195 4.315 4.120 0.000 0.000 0.300 154 V C 0.619 176.622 176.094 -0.152 0.000 1.044 154 V CA -0.023 62.205 62.300 -0.120 0.000 1.095 154 V CB 0.890 32.600 31.823 -0.188 0.000 0.952 154 V HN 0.380 nan 8.190 nan 0.000 0.485 155 V N 3.605 123.418 119.914 -0.167 0.000 3.078 155 V HA 0.721 4.841 4.120 0.000 0.000 0.311 155 V C -0.882 175.111 176.094 -0.169 0.000 1.138 155 V CA -1.038 61.176 62.300 -0.144 0.000 1.007 155 V CB 2.217 33.995 31.823 -0.075 0.000 1.045 155 V HN 0.586 nan 8.190 nan 0.000 0.432 156 L N 2.428 123.573 121.223 -0.130 0.000 2.356 156 L HA 0.874 5.215 4.340 0.000 0.000 0.277 156 L C 0.254 177.091 176.870 -0.055 0.000 0.996 156 L CA -0.790 53.991 54.840 -0.099 0.000 0.822 156 L CB 1.835 43.840 42.059 -0.090 0.000 1.256 156 L HN 0.979 nan 8.230 nan 0.000 0.413 157 A N 5.269 128.065 122.820 -0.041 0.000 2.309 157 A HA 0.819 5.139 4.320 0.000 0.000 0.298 157 A C -0.447 177.127 177.584 -0.017 0.000 1.165 157 A CA -0.350 51.672 52.037 -0.026 0.000 0.821 157 A CB 0.420 19.405 19.000 -0.025 0.000 1.102 157 A HN 0.675 nan 8.150 nan 0.000 0.500 158 I N 2.458 123.019 120.570 -0.014 0.000 2.439 158 I HA 0.639 4.809 4.170 0.000 0.000 0.285 158 I C 0.486 176.594 176.117 -0.015 0.000 1.021 158 I CA -0.234 61.060 61.300 -0.010 0.000 1.091 158 I CB 1.831 39.826 38.000 -0.008 0.000 1.242 158 I HN 0.819 nan 8.210 nan 0.000 0.439 159 G N 3.915 112.705 108.800 -0.016 0.000 2.634 159 G HA2 0.198 4.158 3.960 0.000 0.000 0.309 159 G HA3 0.198 4.158 3.960 0.000 0.000 0.309 159 G C -1.527 173.355 174.900 -0.030 0.000 1.299 159 G CA -0.435 44.647 45.100 -0.032 0.000 0.798 159 G HN 0.443 nan 8.290 nan 0.000 0.490 160 N N 1.244 119.911 118.700 -0.054 0.000 2.914 160 N HA 0.433 5.174 4.740 0.000 0.000 0.304 160 N C -2.646 172.833 175.510 -0.052 0.000 1.727 160 N CA -1.717 51.307 53.050 -0.044 0.000 0.986 160 N CB 0.927 39.366 38.487 -0.081 0.000 1.297 160 N HN 0.086 nan 8.380 nan 0.000 0.490 161 P HA 0.011 nan 4.420 nan 0.000 0.263 161 P C -0.374 176.923 177.300 -0.005 0.000 1.195 161 P CA 0.417 63.444 63.100 -0.122 0.000 0.762 161 P CB -0.094 31.588 31.700 -0.029 0.000 0.799 162 Y N 0.991 121.304 120.300 0.022 0.000 4.236 162 Y HA -0.342 4.208 4.550 0.000 0.000 0.220 162 Y C 1.202 177.129 175.900 0.046 0.000 1.115 162 Y CA 0.847 58.966 58.100 0.032 0.000 1.811 162 Y CB -2.728 35.748 38.460 0.027 0.000 1.581 162 Y HN 0.462 nan 8.280 nan 0.000 0.643 163 N N -0.552 118.228 118.700 0.133 0.000 2.725 163 N HA -0.232 4.508 4.740 0.000 0.000 0.249 163 N C 0.419 176.012 175.510 0.137 0.000 1.103 163 N CA 1.243 54.380 53.050 0.144 0.000 0.707 163 N CB -1.135 37.467 38.487 0.191 0.000 1.043 163 N HN 0.709 nan 8.380 nan 0.000 0.553 164 L N -1.221 120.079 121.223 0.129 0.000 2.395 164 L HA 0.217 4.557 4.340 0.000 0.000 0.218 164 L C 1.515 178.434 176.870 0.082 0.000 1.130 164 L CA 0.777 55.679 54.840 0.104 0.000 0.826 164 L CB -0.436 41.688 42.059 0.109 0.000 0.941 164 L HN 0.544 nan 8.230 nan 0.000 0.451 165 G N -0.354 108.494 108.800 0.081 0.000 2.497 165 G HA2 -0.179 3.781 3.960 0.000 0.000 0.686 165 G HA3 -0.179 3.781 3.960 0.000 0.000 0.686 165 G C -0.791 174.139 174.900 0.049 0.000 1.288 165 G CA -0.814 44.327 45.100 0.067 0.000 0.899 165 G HN 0.036 nan 8.290 nan 0.000 0.608 166 Q N -0.187 119.637 119.800 0.040 0.000 2.283 166 Q HA 0.415 4.755 4.340 0.000 0.000 0.301 166 Q C -0.191 175.826 176.000 0.028 0.000 1.063 166 Q CA 0.944 56.763 55.803 0.027 0.000 0.952 166 Q CB 0.187 28.940 28.738 0.025 0.000 1.166 166 Q HN 0.573 nan 8.270 nan 0.000 0.381 167 T N 5.277 119.845 114.554 0.022 0.000 2.848 167 T HA 0.496 4.847 4.350 0.000 0.000 0.285 167 T C -0.694 174.018 174.700 0.018 0.000 0.995 167 T CA -0.637 61.479 62.100 0.027 0.000 0.970 167 T CB 0.761 69.650 68.868 0.035 0.000 0.976 167 T HN 0.423 nan 8.240 nan 0.000 0.441 168 I N 4.157 124.741 120.570 0.023 0.000 2.362 168 I HA 0.435 4.606 4.170 0.000 0.000 0.289 168 I C 0.767 176.895 176.117 0.018 0.000 0.994 168 I CA -0.696 60.615 61.300 0.018 0.000 1.158 168 I CB 1.022 39.038 38.000 0.027 0.000 1.315 168 I HN 0.726 nan 8.210 nan 0.000 0.451 169 T N 2.977 117.534 114.554 0.005 0.000 2.924 169 T HA 0.556 4.907 4.350 0.000 0.000 0.291 169 T C -0.536 174.151 174.700 -0.022 0.000 1.045 169 T CA -0.806 61.295 62.100 0.002 0.000 1.015 169 T CB 3.020 71.888 68.868 0.000 0.000 1.103 169 T HN 0.549 nan 8.240 nan 0.000 0.496 170 Q N 0.493 120.279 119.800 -0.023 0.000 2.353 170 Q HA 0.649 4.989 4.340 0.000 0.000 0.268 170 Q C -0.644 175.321 176.000 -0.058 0.000 1.045 170 Q CA -0.582 55.183 55.803 -0.063 0.000 0.811 170 Q CB 1.765 30.478 28.738 -0.042 0.000 1.305 170 Q HN 1.162 nan 8.270 nan 0.000 0.447 171 G N 2.543 111.292 108.800 -0.086 0.000 2.772 171 G HA2 0.632 4.593 3.960 0.000 0.000 0.284 171 G HA3 0.632 4.593 3.960 0.000 0.000 0.284 171 G C -1.076 173.777 174.900 -0.078 0.000 1.217 171 G CA -0.372 44.688 45.100 -0.067 0.000 0.831 171 G HN 0.711 nan 8.290 nan 0.000 0.523 172 I N -2.288 118.247 120.570 -0.058 0.000 3.145 172 I HA 0.673 4.843 4.170 0.000 0.000 0.313 172 I C -0.751 175.345 176.117 -0.036 0.000 1.122 172 I CA -1.498 59.774 61.300 -0.046 0.000 0.987 172 I CB 2.273 40.257 38.000 -0.027 0.000 1.236 172 I HN 0.370 nan 8.210 nan 0.000 0.453 173 I N 2.298 122.859 120.570 -0.015 0.000 2.452 173 I HA 0.106 4.276 4.170 0.000 0.000 0.287 173 I C 0.753 176.871 176.117 0.002 0.000 1.079 173 I CA 0.283 61.584 61.300 0.001 0.000 1.387 173 I CB 1.355 39.370 38.000 0.026 0.000 1.404 173 I HN 0.666 nan 8.210 nan 0.000 0.522 174 S N 4.728 120.421 115.700 -0.012 0.000 2.503 174 S HA 0.426 4.896 4.470 0.000 0.000 0.215 174 S C 0.416 175.020 174.600 0.007 0.000 1.003 174 S CA 0.146 58.334 58.200 -0.020 0.000 0.910 174 S CB 0.372 63.535 63.200 -0.062 0.000 0.790 174 S HN 0.837 nan 8.310 nan 0.000 0.514 175 A N 0.639 123.479 122.820 0.034 0.000 2.522 175 A HA 0.557 4.877 4.320 0.000 0.000 0.294 175 A C -0.685 176.955 177.584 0.093 0.000 1.001 175 A CA -0.590 51.484 52.037 0.062 0.000 0.642 175 A CB 0.155 19.196 19.000 0.069 0.000 1.326 175 A HN 0.233 nan 8.150 nan 0.000 0.435 176 T N -1.976 112.635 114.554 0.095 0.000 2.906 176 T HA 0.714 5.064 4.350 0.000 0.000 0.295 176 T C 0.837 175.594 174.700 0.095 0.000 1.075 176 T CA 0.217 62.376 62.100 0.099 0.000 1.005 176 T CB 1.266 70.175 68.868 0.069 0.000 1.136 176 T HN 2.679 nan 8.240 nan 0.000 0.498 177 G N 1.339 110.190 108.800 0.086 0.000 2.323 177 G HA2 -0.249 3.711 3.960 0.000 0.000 0.292 177 G HA3 -0.249 3.711 3.960 0.000 0.000 0.292 177 G C 0.957 175.910 174.900 0.089 0.000 1.040 177 G CA 0.312 45.447 45.100 0.059 0.000 0.942 177 G HN 0.677 nan 8.290 nan 0.000 0.506 178 R N 0.131 120.731 120.500 0.167 0.000 2.119 178 R HA 0.113 4.453 4.340 0.000 0.000 0.222 178 R C 2.558 178.924 176.300 0.110 0.000 1.088 178 R CA 1.187 57.396 56.100 0.182 0.000 0.984 178 R CB -0.663 29.837 30.300 0.333 0.000 0.884 178 R HN 1.645 nan 8.270 nan 0.000 0.447 179 I N -4.948 115.703 120.570 0.135 0.000 5.442 179 I HA -0.318 3.852 4.170 0.000 0.000 0.157 179 I C 0.475 176.678 176.117 0.142 0.000 1.809 179 I CA 1.018 62.372 61.300 0.090 0.000 1.642 179 I CB -1.666 36.343 38.000 0.016 0.000 3.315 179 I HN 0.351 nan 8.210 nan 0.000 0.201 180 G N 0.949 109.687 108.800 -0.103 0.000 2.632 180 G HA2 -0.255 3.705 3.960 0.000 0.000 0.224 180 G HA3 -0.255 3.705 3.960 0.000 0.000 0.224 180 G C 0.182 174.779 174.900 -0.505 0.000 1.341 180 G CA 0.056 44.688 45.100 -0.780 0.000 0.880 180 G HN 0.427 nan 8.290 nan 0.000 0.566 181 L N 0.355 121.321 121.223 -0.429 0.000 2.005 181 L HA 0.004 4.344 4.340 0.000 0.000 0.207 181 L C 1.474 178.280 176.870 -0.106 0.000 1.072 181 L CA 1.517 56.248 54.840 -0.182 0.000 0.744 181 L CB -0.836 41.094 42.059 -0.214 0.000 0.895 181 L HN 0.551 nan 8.230 nan 0.000 0.433 182 N N 1.281 119.926 118.700 -0.091 0.000 2.483 182 N HA 0.090 4.831 4.740 0.000 0.000 0.264 182 N C -2.268 173.227 175.510 -0.026 0.000 1.197 182 N CA -0.910 52.111 53.050 -0.047 0.000 0.927 182 N CB -0.079 38.390 38.487 -0.029 0.000 1.065 182 N HN 0.092 nan 8.380 nan 0.000 0.461 183 P HA -0.050 nan 4.420 nan 0.000 0.266 183 P C 0.592 177.888 177.300 -0.008 0.000 1.195 183 P CA 0.144 63.240 63.100 -0.007 0.000 0.768 183 P CB 0.315 32.012 31.700 -0.004 0.000 0.838 184 T N 0.521 115.071 114.554 -0.007 0.000 14.059 184 T HA -0.328 4.022 4.350 0.000 0.000 0.419 184 T C 1.269 175.959 174.700 -0.017 0.000 1.441 184 T CA 2.509 64.602 62.100 -0.012 0.000 2.333 184 T CB -2.330 66.531 68.868 -0.012 0.000 2.762 184 T HN 1.310 nan 8.240 nan 0.000 0.312 185 G N 0.302 109.090 108.800 -0.020 0.000 2.179 185 G HA2 0.233 4.193 3.960 0.000 0.000 0.260 185 G HA3 0.233 4.193 3.960 0.000 0.000 0.260 185 G C 1.372 176.245 174.900 -0.045 0.000 0.977 185 G CA 1.460 46.546 45.100 -0.024 0.000 0.641 185 G HN 2.849 nan 8.290 nan 0.000 0.533 186 R N -1.492 118.977 120.500 -0.051 0.000 3.416 186 R HA -0.152 4.189 4.340 0.000 0.000 0.263 186 R C 0.396 176.631 176.300 -0.107 0.000 1.053 186 R CA 2.607 58.666 56.100 -0.068 0.000 0.705 186 R CB -2.638 27.624 30.300 -0.063 0.000 1.124 186 R HN 1.333 nan 8.270 nan 0.000 0.444 187 Q N -0.105 119.613 119.800 -0.137 0.000 2.312 187 Q HA 0.525 4.865 4.340 0.000 0.000 0.263 187 Q C -0.965 174.859 176.000 -0.294 0.000 0.995 187 Q CA -1.163 54.477 55.803 -0.272 0.000 0.853 187 Q CB 1.915 30.434 28.738 -0.365 0.000 1.300 187 Q HN 0.503 nan 8.270 nan 0.000 0.448 188 N N 1.635 120.119 118.700 -0.359 0.000 2.444 188 N HA 0.437 5.177 4.740 0.000 0.000 0.262 188 N C -1.682 173.654 175.510 -0.290 0.000 0.974 188 N CA -0.060 52.853 53.050 -0.228 0.000 0.933 188 N CB 0.487 38.886 38.487 -0.147 0.000 1.137 188 N HN 0.234 nan 8.380 nan 0.000 0.498 189 F N 2.124 122.089 119.950 0.024 0.000 2.508 189 F HA 0.485 5.012 4.527 0.000 0.000 0.325 189 F C 0.107 175.989 175.800 0.137 0.000 1.090 189 F CA -0.815 57.240 58.000 0.091 0.000 0.945 189 F CB 1.214 40.282 39.000 0.114 0.000 1.156 189 F HN 0.143 nan 8.300 nan 0.000 0.463 190 L N 2.866 124.321 121.223 0.386 0.000 2.349 190 L HA 0.340 4.680 4.340 0.000 0.000 0.275 190 L C -0.042 176.992 176.870 0.272 0.000 1.115 190 L CA -0.356 54.636 54.840 0.254 0.000 0.820 190 L CB 1.094 43.256 42.059 0.172 0.000 1.135 190 L HN 0.597 nan 8.230 nan 0.000 0.445 191 Q N 2.013 121.912 119.800 0.165 0.000 2.245 191 Q HA 0.481 4.822 4.340 0.000 0.000 0.256 191 Q C -0.885 175.060 176.000 -0.092 0.000 0.942 191 Q CA -0.362 55.419 55.803 -0.036 0.000 0.896 191 Q CB 2.057 30.778 28.738 -0.029 0.000 1.272 191 Q HN 0.627 nan 8.270 nan 0.000 0.442 192 T N 0.822 115.261 114.554 -0.192 0.000 2.894 192 T HA 0.222 4.572 4.350 0.000 0.000 0.309 192 T C -0.867 173.739 174.700 -0.157 0.000 1.208 192 T CA -0.535 61.488 62.100 -0.128 0.000 1.016 192 T CB 1.106 69.925 68.868 -0.082 0.000 1.192 192 T HN 0.793 nan 8.240 nan 0.000 0.491 193 D N 1.503 121.838 120.400 -0.109 0.000 2.395 193 D HA 0.272 4.912 4.640 0.000 0.000 0.213 193 D C 0.749 177.006 176.300 -0.071 0.000 1.110 193 D CA -0.280 53.662 54.000 -0.097 0.000 0.835 193 D CB -0.127 40.626 40.800 -0.078 0.000 0.965 193 D HN 0.630 nan 8.370 nan 0.000 0.505 194 A N 0.671 123.450 122.820 -0.069 0.000 2.524 194 A HA 0.303 4.623 4.320 0.000 0.000 0.250 194 A C 0.607 178.164 177.584 -0.045 0.000 1.078 194 A CA -0.229 51.776 52.037 -0.053 0.000 0.761 194 A CB 0.010 18.977 19.000 -0.054 0.000 1.012 194 A HN 0.169 nan 8.150 nan 0.000 0.500 195 S N 1.551 117.235 115.700 -0.027 0.000 2.546 195 S HA 0.231 4.701 4.470 0.000 0.000 0.290 195 S C -0.141 174.452 174.600 -0.013 0.000 1.262 195 S CA 0.394 58.585 58.200 -0.014 0.000 1.083 195 S CB -0.256 62.948 63.200 0.007 0.000 0.859 195 S HN 0.533 nan 8.310 nan 0.000 0.495 196 I N 4.351 124.910 120.570 -0.019 0.000 2.545 196 I HA 0.468 4.638 4.170 0.000 0.000 0.292 196 I C -0.351 175.749 176.117 -0.029 0.000 1.040 196 I CA -0.242 61.041 61.300 -0.029 0.000 1.068 196 I CB 1.607 39.582 38.000 -0.040 0.000 1.251 196 I HN 0.555 nan 8.210 nan 0.000 0.424 197 N N 5.858 124.516 118.700 -0.069 0.000 2.525 197 N HA 0.468 5.208 4.740 0.000 0.000 0.270 197 N C -2.800 172.551 175.510 -0.265 0.000 1.321 197 N CA -1.466 51.495 53.050 -0.148 0.000 0.797 197 N CB 1.947 40.334 38.487 -0.168 0.000 1.529 197 N HN 0.132 nan 8.380 nan 0.000 0.491 198 P HA 0.037 nan 4.420 nan 0.000 0.260 198 P C 0.758 177.836 177.300 -0.370 0.000 1.172 198 P CA 1.181 64.091 63.100 -0.316 0.000 0.760 198 P CB 0.086 31.595 31.700 -0.319 0.000 0.773 199 G N 2.278 110.963 108.800 -0.191 0.000 2.307 199 G HA2 -0.206 3.754 3.960 0.000 0.000 0.210 199 G HA3 -0.206 3.754 3.960 0.000 0.000 0.210 199 G C 0.474 175.300 174.900 -0.124 0.000 1.005 199 G CA -0.301 44.700 45.100 -0.164 0.000 0.634 199 G HN 0.541 nan 8.290 nan 0.000 0.496 203 G N 0.096 108.887 108.800 -0.016 0.000 2.535 203 G HA2 0.708 4.668 3.960 0.000 0.000 0.303 203 G HA3 0.708 4.668 3.960 0.000 0.000 0.303 203 G C 0.109 175.012 174.900 0.005 0.000 1.237 203 G CA 0.246 45.338 45.100 -0.014 0.000 0.986 203 G HN 0.969 nan 8.290 nan 0.000 0.494 204 A N -0.902 121.918 122.820 -0.000 0.000 2.310 204 A HA 0.630 4.950 4.320 0.000 0.000 0.299 204 A C -0.812 176.773 177.584 0.001 0.000 1.147 204 A CA -0.396 51.644 52.037 0.004 0.000 0.818 204 A CB 1.194 20.190 19.000 -0.007 0.000 1.096 204 A HN 0.754 nan 8.150 nan 0.000 0.495 205 L N 3.862 125.091 121.223 0.010 0.000 2.319 205 L HA 0.656 4.996 4.340 0.000 0.000 0.281 205 L C -0.252 176.609 176.870 -0.015 0.000 1.005 205 L CA -0.286 54.554 54.840 0.000 0.000 0.828 205 L CB 1.567 43.640 42.059 0.023 0.000 1.227 205 L HN 0.780 nan 8.230 nan 0.000 0.415 206 V N 2.266 122.156 119.914 -0.040 0.000 3.074 206 V HA 0.773 4.893 4.120 0.000 0.000 0.314 206 V C -0.423 175.628 176.094 -0.072 0.000 1.117 206 V CA -0.721 61.543 62.300 -0.060 0.000 1.014 206 V CB 1.896 33.683 31.823 -0.060 0.000 1.057 206 V HN 0.883 nan 8.190 nan 0.000 0.438 207 N N 0.788 119.443 118.700 -0.075 0.000 2.495 207 N HA 0.296 5.036 4.740 0.000 0.000 0.294 207 N C 1.077 176.547 175.510 -0.066 0.000 1.276 207 N CA 0.008 53.013 53.050 -0.074 0.000 0.973 207 N CB 0.290 38.745 38.487 -0.053 0.000 1.143 207 N HN 0.963 nan 8.380 nan 0.000 0.589 208 S N -1.463 114.210 115.700 -0.045 0.000 2.555 208 S HA 0.021 4.491 4.470 0.000 0.000 0.230 208 S C 1.331 175.965 174.600 0.056 0.000 0.978 208 S CA 0.269 58.487 58.200 0.030 0.000 0.934 208 S CB -0.770 62.505 63.200 0.125 0.000 0.766 208 S HN 0.517 nan 8.310 nan 0.000 0.533 209 L N 0.194 121.426 121.223 0.014 0.000 2.554 209 L HA 0.412 4.752 4.340 0.000 0.000 0.225 209 L C 1.859 178.723 176.870 -0.010 0.000 1.104 209 L CA 0.362 55.206 54.840 0.008 0.000 0.866 209 L CB -0.368 41.688 42.059 -0.005 0.000 1.047 209 L HN 0.535 nan 8.230 nan 0.000 0.468 210 G N 0.380 109.166 108.800 -0.024 0.000 2.159 210 G HA2 -0.216 3.744 3.960 0.000 0.000 0.227 210 G HA3 -0.216 3.744 3.960 0.000 0.000 0.227 210 G C -0.002 174.856 174.900 -0.069 0.000 0.986 210 G CA -0.377 44.702 45.100 -0.035 0.000 0.651 210 G HN 0.410 nan 8.290 nan 0.000 0.523 211 E N -0.171 119.971 120.200 -0.096 0.000 2.331 211 E HA 0.487 4.837 4.350 0.000 0.000 0.272 211 E C 0.236 176.709 176.600 -0.212 0.000 1.036 211 E CA -0.823 55.476 56.400 -0.167 0.000 0.864 211 E CB 1.580 31.166 29.700 -0.190 0.000 1.035 211 E HN 0.235 nan 8.360 nan 0.000 0.408 212 L N 3.799 124.846 121.223 -0.294 0.000 2.418 212 L HA 0.000 4.340 4.340 0.000 0.000 0.274 212 L C 0.465 177.128 176.870 -0.345 0.000 1.135 212 L CA 0.558 55.244 54.840 -0.257 0.000 0.870 212 L CB 0.371 42.307 42.059 -0.205 0.000 1.154 212 L HN 0.716 nan 8.230 nan 0.000 0.462 213 M N 3.494 123.051 119.600 -0.072 0.000 2.552 213 M HA 0.399 4.879 4.480 0.000 0.000 0.264 213 M C 0.854 177.326 176.300 0.286 0.000 1.159 213 M CA 0.766 56.147 55.300 0.135 0.000 1.176 213 M CB -0.390 32.255 32.600 0.075 0.000 1.327 213 M HN 0.712 nan 8.290 nan 0.000 0.481 214 G N 0.016 108.918 108.800 0.170 0.000 2.495 214 G HA2 0.502 4.463 3.960 0.000 0.000 0.294 214 G HA3 0.502 4.463 3.960 0.000 0.000 0.294 214 G C -1.631 173.343 174.900 0.124 0.000 1.397 214 G CA -0.646 44.560 45.100 0.176 0.000 0.790 214 G HN -0.004 nan 8.290 nan 0.000 0.486 215 I N 2.117 122.766 120.570 0.132 0.000 2.354 215 I HA 0.273 4.444 4.170 0.000 0.000 0.286 215 I C -0.441 175.751 176.117 0.125 0.000 1.007 215 I CA -1.242 60.121 61.300 0.105 0.000 1.167 215 I CB 0.930 38.988 38.000 0.097 0.000 1.320 215 I HN 0.313 nan 8.210 nan 0.000 0.458 216 N N 4.775 123.526 118.700 0.085 0.000 2.454 216 N HA 0.114 4.854 4.740 0.000 0.000 0.260 216 N C 0.760 176.330 175.510 0.100 0.000 1.218 216 N CA 0.388 53.485 53.050 0.079 0.000 0.904 216 N CB 1.331 39.837 38.487 0.032 0.000 1.065 216 N HN 0.557 nan 8.380 nan 0.000 0.462 217 T N 0.654 115.283 114.554 0.124 0.000 3.048 217 T HA 0.187 4.538 4.350 0.000 0.000 0.254 217 T C -0.191 174.593 174.700 0.140 0.000 0.942 217 T CA 0.083 62.293 62.100 0.183 0.000 0.931 217 T CB 0.450 69.488 68.868 0.283 0.000 1.220 217 T HN 0.316 nan 8.240 nan 0.000 0.503 218 L N 0.773 122.025 121.223 0.047 0.000 2.513 218 L HA 0.720 5.060 4.340 0.000 0.000 0.261 218 L C -1.440 175.465 176.870 0.059 0.000 0.945 218 L CA -0.383 54.467 54.840 0.017 0.000 0.848 218 L CB 2.400 44.413 42.059 -0.075 0.000 1.334 218 L HN -0.035 nan 8.230 nan 0.000 0.407 219 S N 3.073 118.799 115.700 0.043 0.000 2.472 219 S HA 0.581 5.051 4.470 0.000 0.000 0.303 219 S C -0.769 173.906 174.600 0.124 0.000 1.099 219 S CA -0.467 57.764 58.200 0.051 0.000 1.077 219 S CB 0.485 63.694 63.200 0.015 0.000 1.031 219 S HN 0.474 nan 8.310 nan 0.000 0.487 220 F N 4.764 124.734 119.950 0.034 0.000 2.471 220 F HA 0.422 4.949 4.527 0.000 0.000 0.353 220 F C 0.283 176.102 175.800 0.031 0.000 1.113 220 F CA 0.546 58.604 58.000 0.096 0.000 1.262 220 F CB 0.492 39.561 39.000 0.116 0.000 1.146 220 F HN 0.732 nan 8.300 nan 0.000 0.578 227 E N 0.459 120.681 120.200 0.036 0.000 2.392 227 E HA 0.602 4.952 4.350 0.000 0.000 0.256 227 E C -0.217 176.414 176.600 0.052 0.000 1.145 227 E CA 0.394 56.817 56.400 0.039 0.000 0.929 227 E CB 0.165 29.888 29.700 0.038 0.000 0.998 227 E HN 0.227 nan 8.360 nan 0.000 0.442 228 T N 3.359 117.943 114.554 0.049 0.000 2.788 228 T HA 0.514 4.864 4.350 0.000 0.000 0.296 228 T C -2.240 172.502 174.700 0.071 0.000 1.009 228 T CA -0.873 61.264 62.100 0.061 0.000 0.949 228 T CB 1.052 69.947 68.868 0.046 0.000 0.946 228 T HN 0.455 nan 8.240 nan 0.000 0.453 229 P HA 0.165 nan 4.420 nan 0.000 0.264 229 P C -0.258 177.075 177.300 0.054 0.000 1.183 229 P CA -0.110 63.054 63.100 0.107 0.000 0.763 229 P CB 0.638 32.514 31.700 0.293 0.000 0.807 230 E N 1.272 121.473 120.200 0.002 0.000 2.187 230 E HA 0.432 4.782 4.350 0.000 0.000 0.268 230 E C 0.426 176.998 176.600 -0.047 0.000 0.896 230 E CA -0.582 55.812 56.400 -0.011 0.000 0.766 230 E CB 0.710 30.404 29.700 -0.011 0.000 1.142 230 E HN 0.681 nan 8.360 nan 0.000 0.408 231 G N 4.487 113.258 108.800 -0.049 0.000 2.221 231 G HA2 -0.239 3.721 3.960 0.000 0.000 0.265 231 G HA3 -0.239 3.721 3.960 0.000 0.000 0.265 231 G C -0.021 174.795 174.900 -0.140 0.000 1.041 231 G CA 0.384 45.435 45.100 -0.080 0.000 0.807 231 G HN 0.517 nan 8.290 nan 0.000 0.502 232 I N 1.023 121.496 120.570 -0.161 0.000 2.464 232 I HA 0.568 4.738 4.170 0.000 0.000 0.277 232 I C 0.753 176.646 176.117 -0.374 0.000 1.040 232 I CA -0.317 60.806 61.300 -0.296 0.000 1.153 232 I CB 1.346 39.158 38.000 -0.314 0.000 1.274 232 I HN 0.201 nan 8.210 nan 0.000 0.469 233 G N 4.872 113.357 108.800 -0.525 0.000 2.533 233 G HA2 0.803 4.763 3.960 0.000 0.000 0.304 233 G HA3 0.803 4.763 3.960 0.000 0.000 0.304 233 G C -1.448 172.998 174.900 -0.756 0.000 1.263 233 G CA -0.379 44.427 45.100 -0.491 0.000 0.964 233 G HN 0.236 nan 8.290 nan 0.000 0.479 234 F N 0.028 119.884 119.950 -0.157 0.000 2.551 234 F HA 0.765 5.292 4.527 0.000 0.000 0.316 234 F C 0.444 176.155 175.800 -0.148 0.000 1.089 234 F CA -0.794 57.044 58.000 -0.271 0.000 0.915 234 F CB 2.741 41.272 39.000 -0.782 0.000 1.186 234 F HN 0.679 nan 8.300 nan 0.000 0.456 235 A N 3.008 125.991 122.820 0.271 0.000 2.435 235 A HA 0.784 5.104 4.320 0.000 0.000 0.304 235 A C -0.939 176.975 177.584 0.550 0.000 1.064 235 A CA -0.753 51.480 52.037 0.327 0.000 0.727 235 A CB 1.030 20.142 19.000 0.188 0.000 1.284 235 A HN 0.618 nan 8.150 nan 0.000 0.415 236 I N 2.297 123.115 120.570 0.412 0.000 2.533 236 I HA 0.181 4.351 4.170 0.000 0.000 0.284 236 I C -2.212 173.984 176.117 0.131 0.000 1.109 236 I CA -1.607 59.812 61.300 0.198 0.000 1.412 236 I CB 0.374 38.439 38.000 0.109 0.000 1.396 236 I HN 0.310 nan 8.210 nan 0.000 0.543 237 P HA -0.022 nan 4.420 nan 0.000 0.268 237 P C 0.734 178.029 177.300 -0.007 0.000 1.205 237 P CA -0.090 63.023 63.100 0.021 0.000 0.771 237 P CB 0.283 31.933 31.700 -0.082 0.000 0.858 238 F N 2.176 122.128 119.950 0.005 0.000 2.216 238 F HA -0.206 4.321 4.527 0.000 0.000 0.300 238 F C 1.641 177.433 175.800 -0.013 0.000 1.085 238 F CA 1.231 59.229 58.000 -0.003 0.000 1.326 238 F CB -1.405 37.592 39.000 -0.005 0.000 1.027 238 F HN 0.165 nan 8.300 nan 0.000 0.497 239 Q N 0.957 120.211 119.800 -0.910 0.000 2.096 239 Q HA -0.133 4.208 4.340 0.000 0.000 0.204 239 Q C 2.167 178.019 176.000 -0.247 0.000 0.982 239 Q CA 1.934 57.365 55.803 -0.621 0.000 0.850 239 Q CB -0.715 27.642 28.738 -0.635 0.000 0.901 239 Q HN 0.568 nan 8.270 nan 0.000 0.422 240 L N 0.150 121.252 121.223 -0.202 0.000 2.072 240 L HA 0.004 4.344 4.340 0.000 0.000 0.205 240 L C 2.010 178.841 176.870 -0.065 0.000 1.079 240 L CA 1.896 56.663 54.840 -0.121 0.000 0.752 240 L CB -0.930 41.052 42.059 -0.127 0.000 0.906 240 L HN 0.169 nan 8.230 nan 0.000 0.436 241 A N -1.329 121.474 122.820 -0.027 0.000 1.877 241 A HA -0.213 4.107 4.320 0.000 0.000 0.216 241 A C 2.267 179.861 177.584 0.017 0.000 1.186 241 A CA 2.391 54.437 52.037 0.015 0.000 0.620 241 A CB -1.278 17.761 19.000 0.065 0.000 0.822 241 A HN 0.495 nan 8.150 nan 0.000 0.443 242 T N -0.402 114.175 114.554 0.037 0.000 2.788 242 T HA -0.145 4.205 4.350 0.000 0.000 0.268 242 T C 1.957 176.653 174.700 -0.006 0.000 1.044 242 T CA 1.688 63.809 62.100 0.035 0.000 1.139 242 T CB -0.182 68.735 68.868 0.082 0.000 0.867 242 T HN 0.648 nan 8.240 nan 0.000 0.454 243 K N 0.749 121.133 120.400 -0.026 0.000 2.002 243 K HA -0.078 4.242 4.320 0.000 0.000 0.209 243 K C 2.135 178.713 176.600 -0.037 0.000 1.048 243 K CA 1.252 57.516 56.287 -0.038 0.000 0.930 243 K CB -0.178 32.290 32.500 -0.053 0.000 0.714 243 K HN 0.176 nan 8.250 nan 0.000 0.438 244 I N 1.460 122.009 120.570 -0.035 0.000 2.315 244 I HA -0.256 3.914 4.170 0.000 0.000 0.248 244 I C 2.539 178.635 176.117 -0.036 0.000 1.117 244 I CA 1.197 62.477 61.300 -0.032 0.000 1.404 244 I CB -0.899 37.085 38.000 -0.027 0.000 1.071 244 I HN 0.464 nan 8.210 nan 0.000 0.419 245 M N 0.729 120.308 119.600 -0.034 0.000 2.108 245 M HA -0.259 4.221 4.480 0.000 0.000 0.261 245 M C 1.759 178.003 176.300 -0.094 0.000 1.066 245 M CA 1.994 57.263 55.300 -0.052 0.000 1.107 245 M CB -0.240 32.338 32.600 -0.036 0.000 1.356 245 M HN 0.129 nan 8.290 nan 0.000 0.406 246 D N 0.508 120.860 120.400 -0.080 0.000 2.117 246 D HA -0.149 4.492 4.640 0.000 0.000 0.197 246 D C 1.921 178.167 176.300 -0.089 0.000 0.987 246 D CA 1.340 55.282 54.000 -0.097 0.000 0.829 246 D CB -0.246 40.515 40.800 -0.065 0.000 0.961 246 D HN 0.440 nan 8.370 nan 0.000 0.460 247 K N 0.254 120.617 120.400 -0.062 0.000 2.026 247 K HA -0.072 4.248 4.320 0.000 0.000 0.208 247 K C 2.358 178.926 176.600 -0.054 0.000 1.048 247 K CA 0.626 56.884 56.287 -0.049 0.000 0.929 247 K CB -0.155 32.324 32.500 -0.034 0.000 0.713 247 K HN 0.133 nan 8.250 nan 0.000 0.439 248 L N 0.752 121.940 121.223 -0.059 0.000 2.046 248 L HA -0.173 4.167 4.340 0.000 0.000 0.208 248 L C 2.332 179.155 176.870 -0.078 0.000 1.077 248 L CA 1.075 55.883 54.840 -0.053 0.000 0.747 248 L CB -0.359 41.676 42.059 -0.040 0.000 0.896 248 L HN 0.181 nan 8.230 nan 0.000 0.432 249 I N -0.528 119.954 120.570 -0.147 0.000 2.286 249 I HA -0.301 3.869 4.170 0.000 0.000 0.248 249 I C 2.811 178.847 176.117 -0.135 0.000 1.115 249 I CA 1.215 62.377 61.300 -0.231 0.000 1.392 249 I CB -0.256 37.459 38.000 -0.476 0.000 1.065 249 I HN 0.252 nan 8.210 nan 0.000 0.418 250 R N 0.686 121.125 120.500 -0.101 0.000 2.066 250 R HA -0.103 4.237 4.340 0.000 0.000 0.224 250 R C 1.116 177.394 176.300 -0.036 0.000 1.122 250 R CA 1.598 57.661 56.100 -0.062 0.000 0.974 250 R CB 0.173 30.441 30.300 -0.054 0.000 0.871 250 R HN 0.233 nan 8.270 nan 0.000 0.435 251 D N -1.752 118.628 120.400 -0.033 0.000 2.441 251 D HA 0.189 4.830 4.640 0.000 0.000 0.210 251 D C 0.834 177.125 176.300 -0.015 0.000 1.102 251 D CA 0.797 54.785 54.000 -0.020 0.000 0.840 251 D CB 1.176 41.966 40.800 -0.017 0.000 0.990 251 D HN 0.468 nan 8.370 nan 0.000 0.505 252 G N 1.982 110.772 108.800 -0.018 0.000 2.189 252 G HA2 -0.328 3.632 3.960 0.000 0.000 0.267 252 G HA3 -0.328 3.632 3.960 0.000 0.000 0.267 252 G C 0.442 175.336 174.900 -0.010 0.000 0.975 252 G CA 0.792 45.887 45.100 -0.009 0.000 0.644 252 G HN 0.577 nan 8.290 nan 0.000 0.537 253 R N -2.392 118.099 120.500 -0.014 0.000 2.728 253 R HA 0.603 4.943 4.340 0.000 0.000 0.274 253 R C -1.422 174.870 176.300 -0.012 0.000 1.030 253 R CA -0.862 55.230 56.100 -0.013 0.000 0.876 253 R CB 0.892 31.183 30.300 -0.015 0.000 1.259 253 R HN 0.341 nan 8.270 nan 0.000 0.468 254 V N 2.584 122.494 119.914 -0.006 0.000 2.348 254 V HA 0.333 4.453 4.120 0.000 0.000 0.270 254 V C 0.288 176.390 176.094 0.013 0.000 1.037 254 V CA -0.486 61.814 62.300 -0.001 0.000 0.872 254 V CB 0.861 32.685 31.823 0.002 0.000 1.002 254 V HN 0.484 nan 8.190 nan 0.000 0.464 255 I N 6.342 126.919 120.570 0.012 0.000 2.352 255 I HA 0.399 4.569 4.170 0.000 0.000 0.290 255 I C 0.527 176.671 176.117 0.044 0.000 1.036 255 I CA -0.051 61.265 61.300 0.027 0.000 1.336 255 I CB 0.524 38.534 38.000 0.017 0.000 1.407 255 I HN 0.488 nan 8.210 nan 0.000 0.497 256 R N 4.267 124.817 120.500 0.084 0.000 2.562 256 R HA 0.477 4.817 4.340 0.000 0.000 0.298 256 R C 0.096 176.471 176.300 0.125 0.000 0.961 256 R CA -0.790 55.365 56.100 0.092 0.000 0.881 256 R CB 1.885 32.248 30.300 0.105 0.000 1.159 256 R HN 0.768 nan 8.270 nan 0.000 0.450 257 G N 1.493 110.346 108.800 0.087 0.000 2.491 257 G HA2 0.045 4.005 3.960 0.000 0.000 0.238 257 G HA3 0.045 4.005 3.960 0.000 0.000 0.238 257 G C -1.275 173.724 174.900 0.164 0.000 1.277 257 G CA 0.256 45.419 45.100 0.104 0.000 0.851 257 G HN 0.496 nan 8.290 nan 0.000 0.573 258 Y N 2.087 122.403 120.300 0.026 0.000 2.425 258 Y HA 0.515 5.065 4.550 0.000 0.000 0.344 258 Y C 0.305 176.206 175.900 0.001 0.000 0.969 258 Y CA -1.410 56.699 58.100 0.015 0.000 1.052 258 Y CB 2.032 40.572 38.460 0.133 0.000 1.215 258 Y HN 0.325 nan 8.280 nan 0.000 0.451 259 I N 2.986 123.208 120.570 -0.581 0.000 2.729 259 I HA 0.306 4.476 4.170 0.000 0.000 0.256 259 I C 1.609 177.287 176.117 -0.731 0.000 1.115 259 I CA 1.604 62.610 61.300 -0.490 0.000 1.446 259 I CB 0.113 37.940 38.000 -0.289 0.000 1.176 259 I HN 0.995 nan 8.210 nan 0.000 0.446 260 G N 0.416 108.473 108.800 -1.238 0.000 2.168 260 G HA2 -0.168 3.792 3.960 0.000 0.000 0.197 260 G HA3 -0.168 3.792 3.960 0.000 0.000 0.197 260 G C 0.360 175.100 174.900 -0.267 0.000 0.997 260 G CA 0.204 44.836 45.100 -0.780 0.000 0.658 260 G HN 0.312 nan 8.290 nan 0.000 0.513 283 V N 6.127 126.030 119.914 -0.018 0.000 2.649 283 V HA 0.343 4.463 4.120 0.000 0.000 0.292 283 V C 0.405 176.488 176.094 -0.019 0.000 1.055 283 V CA -0.526 61.764 62.300 -0.017 0.000 1.023 283 V CB 1.670 33.485 31.823 -0.013 0.000 0.992 283 V HN 0.391 nan 8.190 nan 0.000 0.480 284 V N 3.720 123.622 119.914 -0.019 0.000 2.644 284 V HA 0.508 4.628 4.120 0.000 0.000 0.295 284 V C 0.912 176.997 176.094 -0.014 0.000 1.053 284 V CA 0.621 62.909 62.300 -0.020 0.000 0.987 284 V CB 1.057 32.866 31.823 -0.024 0.000 1.006 284 V HN 1.058 nan 8.190 nan 0.000 0.472 285 N N 2.344 121.037 118.700 -0.012 0.000 2.324 285 N HA 0.178 4.918 4.740 0.000 0.000 0.235 285 N C 0.278 175.786 175.510 -0.004 0.000 1.162 285 N CA 0.410 53.456 53.050 -0.007 0.000 0.834 285 N CB 0.467 38.952 38.487 -0.005 0.000 1.354 285 N HN 0.878 nan 8.380 nan 0.000 0.471 286 E N -0.440 119.758 120.200 -0.004 0.000 2.290 286 E HA 0.569 4.919 4.350 0.000 0.000 0.274 286 E C -1.847 174.753 176.600 -0.000 0.000 0.889 286 E CA -0.819 55.583 56.400 0.003 0.000 0.760 286 E CB 2.166 31.873 29.700 0.012 0.000 1.206 286 E HN 0.072 nan 8.360 nan 0.000 0.419 287 V N 2.465 122.380 119.914 0.002 0.000 2.409 287 V HA 0.336 4.457 4.120 0.000 0.000 0.291 287 V C -0.266 175.838 176.094 0.018 0.000 1.020 287 V CA -0.408 61.890 62.300 -0.003 0.000 0.848 287 V CB 1.637 33.452 31.823 -0.012 0.000 0.990 287 V HN 0.857 nan 8.190 nan 0.000 0.430 288 S N 8.157 123.878 115.700 0.036 0.000 2.552 288 S HA 0.286 4.757 4.470 0.000 0.000 0.289 288 S C -2.375 172.263 174.600 0.065 0.000 1.304 288 S CA -0.588 57.662 58.200 0.083 0.000 1.063 288 S CB 0.616 63.925 63.200 0.182 0.000 0.848 288 S HN 0.756 nan 8.310 nan 0.000 0.499 289 P HA 0.161 nan 4.420 nan 0.000 0.261 289 P C 0.103 177.434 177.300 0.051 0.000 1.203 289 P CA 0.657 63.784 63.100 0.045 0.000 0.767 289 P CB 0.210 31.933 31.700 0.038 0.000 0.785 290 D N 1.518 121.941 120.400 0.038 0.000 3.076 290 D HA -0.146 4.494 4.640 0.000 0.000 0.218 290 D C 0.548 176.881 176.300 0.055 0.000 1.156 290 D CA 1.566 55.589 54.000 0.038 0.000 0.921 290 D CB -1.237 39.584 40.800 0.034 0.000 1.113 290 D HN 0.506 nan 8.370 nan 0.000 0.418 291 G N -0.826 108.015 108.800 0.068 0.000 2.599 291 G HA2 0.422 4.382 3.960 0.000 0.000 0.264 291 G HA3 0.422 4.382 3.960 0.000 0.000 0.264 291 G C -1.347 173.568 174.900 0.024 0.000 1.200 291 G CA -0.532 44.623 45.100 0.092 0.000 0.896 291 G HN 0.038 nan 8.290 nan 0.000 0.536 292 P HA -0.136 nan 4.420 nan 0.000 0.217 292 P C 1.907 179.169 177.300 -0.063 0.000 1.148 292 P CA 1.987 65.070 63.100 -0.028 0.000 0.828 292 P CB 0.203 31.876 31.700 -0.045 0.000 0.783 293 A N 0.068 122.823 122.820 -0.109 0.000 1.854 293 A HA -0.038 4.282 4.320 0.000 0.000 0.214 293 A C 2.358 179.910 177.584 -0.054 0.000 1.192 293 A CA 1.942 53.917 52.037 -0.103 0.000 0.611 293 A CB -1.603 17.309 19.000 -0.148 0.000 0.832 293 A HN 0.176 nan 8.150 nan 0.000 0.442 294 A N 0.381 123.181 122.820 -0.033 0.000 1.892 294 A HA -0.174 4.146 4.320 0.000 0.000 0.218 294 A C 1.246 178.822 177.584 -0.012 0.000 1.188 294 A CA 1.328 53.358 52.037 -0.013 0.000 0.631 294 A CB -0.954 18.048 19.000 0.004 0.000 0.822 294 A HN 0.744 nan 8.150 nan 0.000 0.447 295 N N -1.779 116.915 118.700 -0.011 0.000 2.371 295 N HA 0.350 5.090 4.740 0.000 0.000 0.243 295 N C 0.711 176.211 175.510 -0.016 0.000 1.287 295 N CA 0.377 53.422 53.050 -0.009 0.000 0.911 295 N CB 0.189 38.674 38.487 -0.003 0.000 1.142 295 N HN 0.795 nan 8.380 nan 0.000 0.451 296 A N 0.217 123.029 122.820 -0.012 0.000 2.952 296 A HA -0.154 4.166 4.320 0.000 0.000 0.252 296 A C 1.183 178.758 177.584 -0.015 0.000 1.323 296 A CA 1.131 53.159 52.037 -0.015 0.000 0.957 296 A CB -2.269 16.719 19.000 -0.020 0.000 1.130 296 A HN 1.496 nan 8.150 nan 0.000 0.799 297 G N -1.461 107.332 108.800 -0.012 0.000 2.305 297 G HA2 -0.250 3.710 3.960 0.000 0.000 0.287 297 G HA3 -0.250 3.710 3.960 0.000 0.000 0.287 297 G C 0.122 175.014 174.900 -0.014 0.000 1.036 297 G CA 0.461 45.555 45.100 -0.011 0.000 0.887 297 G HN 1.510 nan 8.290 nan 0.000 0.505 298 I N -0.097 120.462 120.570 -0.019 0.000 2.692 298 I HA 0.175 4.345 4.170 0.000 0.000 0.284 298 I C 0.802 176.909 176.117 -0.018 0.000 1.159 298 I CA 0.274 61.561 61.300 -0.022 0.000 1.423 298 I CB 1.142 39.123 38.000 -0.032 0.000 1.380 298 I HN 0.413 nan 8.210 nan 0.000 0.580 299 Q N 5.321 125.111 119.800 -0.016 0.000 2.301 299 Q HA 0.463 4.803 4.340 0.000 0.000 0.267 299 Q C -0.914 175.078 176.000 -0.013 0.000 1.035 299 Q CA -0.909 54.887 55.803 -0.012 0.000 0.856 299 Q CB 2.242 30.974 28.738 -0.011 0.000 1.337 299 Q HN 0.551 nan 8.270 nan 0.000 0.450 300 V N 1.908 121.817 119.914 -0.009 0.000 2.655 300 V HA 0.215 4.335 4.120 0.000 0.000 0.300 300 V C -0.123 175.966 176.094 -0.009 0.000 1.044 300 V CA -0.101 62.194 62.300 -0.008 0.000 1.095 300 V CB 0.618 32.438 31.823 -0.005 0.000 0.952 300 V HN 1.115 nan 8.190 nan 0.000 0.485 301 N N -0.114 118.580 118.700 -0.009 0.000 2.984 301 N HA -0.175 4.565 4.740 0.000 0.000 0.227 301 N C 0.106 175.609 175.510 -0.011 0.000 0.903 301 N CA 1.495 54.539 53.050 -0.009 0.000 0.995 301 N CB -1.609 36.873 38.487 -0.007 0.000 1.065 301 N HN 1.049 nan 8.380 nan 0.000 0.585 302 D N 0.967 121.359 120.400 -0.013 0.000 2.399 302 D HA 0.192 4.832 4.640 0.000 0.000 0.241 302 D C -0.065 176.225 176.300 -0.017 0.000 1.133 302 D CA 0.090 54.080 54.000 -0.015 0.000 0.890 302 D CB 0.605 41.395 40.800 -0.018 0.000 1.201 302 D HN 0.116 nan 8.370 nan 0.000 0.432 303 L N 4.628 125.841 121.223 -0.017 0.000 2.346 303 L HA 0.483 4.823 4.340 0.000 0.000 0.276 303 L C -0.745 176.113 176.870 -0.020 0.000 1.006 303 L CA -0.669 54.160 54.840 -0.018 0.000 0.817 303 L CB 1.309 43.360 42.059 -0.015 0.000 1.272 303 L HN 0.409 nan 8.230 nan 0.000 0.421 304 I N 5.436 125.992 120.570 -0.022 0.000 2.509 304 I HA 0.292 4.462 4.170 0.000 0.000 0.293 304 I C 0.265 176.368 176.117 -0.022 0.000 1.020 304 I CA -0.362 60.923 61.300 -0.025 0.000 1.088 304 I CB 2.351 40.332 38.000 -0.031 0.000 1.267 304 I HN 0.560 nan 8.210 nan 0.000 0.430 305 I N 3.650 124.208 120.570 -0.021 0.000 4.312 305 I HA 0.187 4.357 4.170 0.000 0.000 0.324 305 I C 0.314 176.419 176.117 -0.019 0.000 1.298 305 I CA 0.424 61.713 61.300 -0.019 0.000 1.231 305 I CB 0.561 38.552 38.000 -0.016 0.000 1.152 305 I HN 0.603 nan 8.210 nan 0.000 0.421 306 S N -0.385 115.302 115.700 -0.021 0.000 2.546 306 S HA 0.824 5.294 4.470 0.000 0.000 0.274 306 S C -1.059 173.526 174.600 -0.024 0.000 1.121 306 S CA -0.625 57.562 58.200 -0.021 0.000 0.887 306 S CB 1.955 65.144 63.200 -0.018 0.000 1.094 306 S HN -0.126 nan 8.310 nan 0.000 0.474 307 V N 1.805 121.704 119.914 -0.025 0.000 2.569 307 V HA 0.502 4.622 4.120 0.000 0.000 0.301 307 V C -0.390 175.689 176.094 -0.025 0.000 1.044 307 V CA -0.362 61.921 62.300 -0.028 0.000 0.874 307 V CB 1.302 33.104 31.823 -0.035 0.000 1.002 307 V HN 1.198 nan 8.190 nan 0.000 0.424 308 D N 4.531 124.918 120.400 -0.023 0.000 2.708 308 D HA -0.209 4.431 4.640 0.000 0.000 0.236 308 D C 0.539 176.828 176.300 -0.017 0.000 1.146 308 D CA 1.268 55.256 54.000 -0.020 0.000 0.662 308 D CB -0.938 39.849 40.800 -0.020 0.000 1.059 308 D HN 0.863 nan 8.370 nan 0.000 0.428 309 N N -0.618 118.072 118.700 -0.016 0.000 2.756 309 N HA -0.206 4.534 4.740 0.000 0.000 0.248 309 N C -0.940 174.561 175.510 -0.015 0.000 1.062 309 N CA 1.220 54.261 53.050 -0.014 0.000 0.696 309 N CB -0.458 38.021 38.487 -0.012 0.000 0.946 309 N HN 0.536 nan 8.380 nan 0.000 0.548 310 K N -0.868 119.522 120.400 -0.017 0.000 2.527 310 K HA 0.508 4.828 4.320 0.000 0.000 0.260 310 K C -2.792 173.797 176.600 -0.018 0.000 0.937 310 K CA -1.585 54.691 56.287 -0.017 0.000 0.826 310 K CB 1.985 34.473 32.500 -0.020 0.000 1.359 310 K HN -0.208 nan 8.250 nan 0.000 0.434 311 P HA 0.141 nan 4.420 nan 0.000 0.276 311 P C -0.681 176.607 177.300 -0.019 0.000 1.253 311 P CA -0.268 62.822 63.100 -0.017 0.000 0.766 311 P CB 0.432 32.123 31.700 -0.015 0.000 0.845 312 A N 5.130 127.938 122.820 -0.020 0.000 3.026 312 A HA 0.165 4.486 4.320 0.000 0.000 0.272 312 A C 0.442 178.014 177.584 -0.020 0.000 1.782 312 A CA -0.123 51.900 52.037 -0.023 0.000 1.451 312 A CB -1.379 17.606 19.000 -0.024 0.000 1.081 312 A HN 0.586 nan 8.150 nan 0.000 0.611 317 E N 0.734 120.913 120.200 -0.035 0.000 2.110 317 E HA -0.114 4.236 4.350 0.000 0.000 0.193 317 E C 1.773 178.351 176.600 -0.037 0.000 0.988 317 E CA 2.047 58.426 56.400 -0.034 0.000 0.804 317 E CB -0.146 29.537 29.700 -0.029 0.000 0.745 317 E HN 0.429 nan 8.360 nan 0.000 0.458 318 T N 2.134 116.665 114.554 -0.038 0.000 2.777 318 T HA -0.153 4.197 4.350 0.000 0.000 0.266 318 T C 2.059 176.731 174.700 -0.048 0.000 1.040 318 T CA 1.817 63.892 62.100 -0.041 0.000 1.141 318 T CB -0.256 68.586 68.868 -0.043 0.000 0.868 318 T HN 0.354 nan 8.240 nan 0.000 0.444 319 M N 1.056 120.625 119.600 -0.052 0.000 2.229 319 M HA 0.207 4.687 4.480 0.000 0.000 0.264 319 M C 2.499 178.765 176.300 -0.057 0.000 1.063 319 M CA 1.602 56.865 55.300 -0.061 0.000 1.114 319 M CB -0.532 32.027 32.600 -0.068 0.000 1.387 319 M HN 0.149 nan 8.290 nan 0.000 0.420 320 A N 0.561 123.351 122.820 -0.051 0.000 1.930 320 A HA -0.175 4.145 4.320 0.000 0.000 0.217 320 A C 2.257 179.816 177.584 -0.042 0.000 1.175 320 A CA 1.763 53.770 52.037 -0.049 0.000 0.627 320 A CB -0.839 18.131 19.000 -0.050 0.000 0.815 320 A HN 0.748 nan 8.150 nan 0.000 0.443 321 Q N -0.302 119.474 119.800 -0.039 0.000 2.016 321 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 321 Q C 2.052 178.034 176.000 -0.030 0.000 0.978 321 Q CA 2.011 57.794 55.803 -0.034 0.000 0.833 321 Q CB -0.287 28.432 28.738 -0.032 0.000 0.895 321 Q HN 0.450 nan 8.270 nan 0.000 0.427 322 V N 0.767 120.660 119.914 -0.035 0.000 2.490 322 V HA -0.195 3.926 4.120 0.000 0.000 0.250 322 V C 2.147 178.231 176.094 -0.017 0.000 1.061 322 V CA 2.007 64.288 62.300 -0.031 0.000 1.064 322 V CB -0.712 31.082 31.823 -0.048 0.000 0.670 322 V HN 0.498 nan 8.190 nan 0.000 0.461 323 A N -0.183 122.623 122.820 -0.023 0.000 1.908 323 A HA -0.298 4.022 4.320 0.000 0.000 0.218 323 A C 2.233 179.817 177.584 -0.001 0.000 1.181 323 A CA 2.148 54.178 52.037 -0.011 0.000 0.627 323 A CB -0.682 18.301 19.000 -0.028 0.000 0.818 323 A HN 0.782 nan 8.150 nan 0.000 0.445 324 E N -0.311 119.882 120.200 -0.012 0.000 2.208 324 E HA -0.043 4.307 4.350 0.000 0.000 0.193 324 E C 0.140 176.738 176.600 -0.003 0.000 0.988 324 E CA -0.072 56.322 56.400 -0.011 0.000 0.828 324 E CB -0.262 29.427 29.700 -0.019 0.000 0.763 324 E HN 0.639 nan 8.360 nan 0.000 0.478 325 I N 3.186 123.755 120.570 -0.002 0.000 2.742 325 I HA -0.065 4.105 4.170 0.000 0.000 0.287 325 I C 0.382 176.506 176.117 0.012 0.000 1.186 325 I CA 0.291 61.592 61.300 0.001 0.000 1.417 325 I CB 0.298 38.297 38.000 -0.002 0.000 1.377 325 I HN 0.087 nan 8.210 nan 0.000 0.556 326 R N 7.305 127.811 120.500 0.009 0.000 2.570 326 R HA 0.147 4.487 4.340 0.000 0.000 0.277 326 R C -2.279 174.033 176.300 0.020 0.000 1.039 326 R CA -1.462 54.645 56.100 0.013 0.000 1.065 326 R CB -0.269 30.035 30.300 0.006 0.000 0.964 326 R HN 0.306 nan 8.270 nan 0.000 0.428 327 P HA 0.000 nan 4.420 nan 0.000 0.266 327 P C 0.585 177.900 177.300 0.024 0.000 1.215 327 P CA 0.765 63.886 63.100 0.036 0.000 0.763 327 P CB 0.895 32.620 31.700 0.041 0.000 0.806 328 G N 1.900 110.714 108.800 0.023 0.000 2.481 328 G HA2 -0.181 3.780 3.960 0.000 0.000 0.200 328 G HA3 -0.181 3.780 3.960 0.000 0.000 0.200 328 G C 0.323 175.229 174.900 0.010 0.000 1.012 328 G CA -0.348 44.762 45.100 0.015 0.000 0.676 328 G HN 0.520 nan 8.290 nan 0.000 0.488 329 S N 0.374 116.079 115.700 0.009 0.000 2.572 329 S HA 0.505 4.975 4.470 0.000 0.000 0.279 329 S C 0.404 175.005 174.600 0.001 0.000 1.341 329 S CA 0.098 58.300 58.200 0.003 0.000 1.043 329 S CB 1.923 65.124 63.200 0.002 0.000 0.887 329 S HN 0.814 nan 8.310 nan 0.000 0.516 330 V N 4.100 124.012 119.914 -0.002 0.000 2.483 330 V HA 0.570 4.690 4.120 0.000 0.000 0.295 330 V C -0.112 175.976 176.094 -0.009 0.000 1.035 330 V CA -0.533 61.764 62.300 -0.006 0.000 0.896 330 V CB 1.211 33.032 31.823 -0.005 0.000 0.986 330 V HN 0.735 nan 8.190 nan 0.000 0.447 331 I N 5.163 125.724 120.570 -0.014 0.000 2.607 331 I HA 0.427 4.597 4.170 0.000 0.000 0.290 331 I C -2.773 173.332 176.117 -0.020 0.000 1.129 331 I CA -1.916 59.373 61.300 -0.017 0.000 1.042 331 I CB 3.325 41.313 38.000 -0.021 0.000 1.242 331 I HN 0.457 nan 8.210 nan 0.000 0.421 332 P HA 0.395 nan 4.420 nan 0.000 0.282 332 P C -1.018 176.269 177.300 -0.022 0.000 1.249 332 P CA -0.310 62.779 63.100 -0.018 0.000 0.806 332 P CB 1.258 32.949 31.700 -0.015 0.000 0.984 333 V N 0.032 119.932 119.914 -0.023 0.000 3.181 333 V HA 0.885 5.005 4.120 0.000 0.000 0.307 333 V C -0.350 175.730 176.094 -0.022 0.000 1.310 333 V CA -1.020 61.265 62.300 -0.025 0.000 1.067 333 V CB 1.644 33.448 31.823 -0.032 0.000 1.081 333 V HN 0.477 nan 8.190 nan 0.000 0.453 344 L N 2.532 123.745 121.223 -0.016 0.000 2.290 344 L HA 0.688 5.029 4.340 0.000 0.000 0.284 344 L C 0.918 177.777 176.870 -0.019 0.000 1.078 344 L CA -0.455 54.375 54.840 -0.018 0.000 0.815 344 L CB 0.464 42.510 42.059 -0.021 0.000 1.162 344 L HN 0.753 nan 8.230 nan 0.000 0.435 345 Q N 3.599 123.389 119.800 -0.016 0.000 2.368 345 Q HA 0.553 4.893 4.340 0.000 0.000 0.256 345 Q C -0.807 175.183 176.000 -0.017 0.000 0.980 345 Q CA -0.423 55.371 55.803 -0.015 0.000 0.887 345 Q CB 1.953 30.685 28.738 -0.011 0.000 1.221 345 Q HN 0.518 nan 8.270 nan 0.000 0.458 346 V N 2.409 122.311 119.914 -0.020 0.000 2.495 346 V HA 0.727 4.847 4.120 0.000 0.000 0.298 346 V C -0.266 175.818 176.094 -0.017 0.000 1.031 346 V CA -0.203 62.083 62.300 -0.023 0.000 0.871 346 V CB 2.215 34.015 31.823 -0.038 0.000 0.988 346 V HN 0.880 nan 8.190 nan 0.000 0.432 347 T N 8.459 123.007 114.554 -0.009 0.000 2.728 347 T HA 0.446 4.796 4.350 0.000 0.000 0.296 347 T C 0.094 174.797 174.700 0.005 0.000 0.940 347 T CA -0.269 61.831 62.100 -0.001 0.000 1.013 347 T CB 0.299 69.170 68.868 0.005 0.000 0.912 347 T HN 0.488 nan 8.240 nan 0.000 0.484 348 I N 4.274 124.847 120.570 0.006 0.000 2.710 348 I HA 0.088 4.258 4.170 0.000 0.000 0.286 348 I C 0.669 176.815 176.117 0.049 0.000 1.181 348 I CA 0.247 61.559 61.300 0.020 0.000 1.430 348 I CB -0.043 37.968 38.000 0.017 0.000 1.367 348 I HN 0.548 nan 8.210 nan 0.000 0.577 349 Q N 4.027 123.882 119.800 0.091 0.000 2.458 349 Q HA 0.341 4.681 4.340 0.000 0.000 0.282 349 Q C -0.455 175.642 176.000 0.162 0.000 1.106 349 Q CA -0.895 54.976 55.803 0.113 0.000 0.814 349 Q CB 1.826 30.636 28.738 0.121 0.000 1.425 349 Q HN 0.548 nan 8.270 nan 0.000 0.437 350 E N 1.176 121.443 120.200 0.113 0.000 2.376 350 E HA -0.005 4.345 4.350 0.000 0.000 0.266 350 E C -1.185 175.481 176.600 0.110 0.000 1.009 350 E CA -0.058 56.404 56.400 0.104 0.000 0.902 350 E CB 0.458 30.183 29.700 0.042 0.000 0.972 350 E HN 0.510 nan 8.360 nan 0.000 0.439 351 Y N 6.371 126.658 120.300 -0.023 0.000 2.359 351 Y HA 0.309 4.859 4.550 0.000 0.000 0.334 351 Y C -2.095 173.695 175.900 -0.182 0.000 1.058 351 Y CA -2.263 55.704 58.100 -0.222 0.000 1.244 351 Y CB 0.970 39.316 38.460 -0.190 0.000 1.187 351 Y HN 0.421 nan 8.280 nan 0.000 0.510 352 P HA 0.300 nan 4.420 nan 0.000 0.284 352 P C -0.463 176.348 177.300 -0.816 0.000 1.432 352 P CA -0.140 62.606 63.100 -0.590 0.000 0.929 352 P CB 1.430 32.903 31.700 -0.377 0.000 1.158 353 A N 2.669 125.119 122.820 -0.616 0.000 1.898 353 A HA 0.103 4.423 4.320 0.000 0.000 0.214 353 A C 0.761 178.204 177.584 -0.234 0.000 1.183 353 A CA 1.330 53.109 52.037 -0.429 0.000 0.622 353 A CB -1.144 17.761 19.000 -0.159 0.000 0.824 353 A HN 0.478 nan 8.150 nan 0.000 0.444 354 T N 0.000 114.448 114.554 -0.177 0.000 3.816 354 T HA 0.000 4.350 4.350 0.000 0.000 0.228 354 T CA 0.000 62.034 62.100 -0.109 0.000 1.349 354 T CB 0.000 68.805 68.868 -0.106 0.000 0.612 354 T HN 0.000 nan 8.240 nan 0.000 0.658