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 3gb2_1_A DATA FIRST_RESID 35 DATA SEQUENCE SKVTTVVATP GQGPDRPQEV SYTDTKVIGN GSFGVVYQAK LCDSGELVAI DATA SEQUENCE KKVLQDKRFK NRELQIMRKL DHCNIVRLRY FFYSSXXXXX EVYLNLVLDY DATA SEQUENCE VPETVYRVAR HYSRAKQTLP VIYVKLYMYQ LFRSLAYIHS FGICHRDIKP DATA SEQUENCE QNLLLDPDTA VLKLCDFGSA KQLVRGEPNV SXICSRYYRA PELIFGATDY DATA SEQUENCE TSSIDVWSAG CVLAELLLGQ PIFPGDSGVD QLVEIIKVLG TPTREQIREM DATA SEQUENCE NPXXXEFKFP QIKAHPWTKV FRPRTPPEAI ALCSRLLEYT PTARLTPLEA DATA SEQUENCE CAHSFFDELR DPNVKLPNGR DTPALFNFTT QELSSNPPLA TILIPPHAR 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.588 174.600 -0.020 0.000 1.055 35 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 35 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 36 K N 3.445 123.830 120.400 -0.026 0.000 2.453 36 K HA 0.305 4.626 4.320 0.001 0.000 0.280 36 K C -0.516 176.038 176.600 -0.077 0.000 1.045 36 K CA -0.055 56.204 56.287 -0.047 0.000 1.059 36 K CB 0.389 32.862 32.500 -0.044 0.000 0.901 36 K HN 0.163 nan 8.250 nan 0.000 0.475 37 V N 4.665 124.521 119.914 -0.096 0.000 2.439 37 V HA 0.013 4.133 4.120 0.001 0.000 0.271 37 V C 0.737 176.692 176.094 -0.233 0.000 1.040 37 V CA -0.151 62.060 62.300 -0.149 0.000 1.002 37 V CB 0.608 32.357 31.823 -0.123 0.000 1.000 37 V HN 0.978 nan 8.190 nan 0.000 0.477 38 T N 2.294 116.610 114.554 -0.397 0.000 2.845 38 T HA 0.459 4.810 4.350 0.001 0.000 0.288 38 T C -0.110 174.202 174.700 -0.645 0.000 0.980 38 T CA -0.458 61.334 62.100 -0.513 0.000 1.071 38 T CB 1.133 69.634 68.868 -0.611 0.000 0.941 38 T HN 0.586 nan 8.240 nan 0.000 0.487 39 T N 4.158 118.454 114.554 -0.429 0.000 2.815 39 T HA 0.588 4.939 4.350 0.001 0.000 0.289 39 T C 0.019 174.517 174.700 -0.335 0.000 1.000 39 T CA -0.652 61.232 62.100 -0.360 0.000 0.958 39 T CB 0.881 69.612 68.868 -0.229 0.000 0.944 39 T HN 0.912 nan 8.240 nan 0.000 0.442 40 V N 0.917 120.585 119.914 -0.411 0.000 3.046 40 V HA 0.826 4.946 4.120 0.001 0.000 0.316 40 V C -0.338 175.566 176.094 -0.317 0.000 1.104 40 V CA -1.084 60.969 62.300 -0.411 0.000 1.006 40 V CB 1.839 33.134 31.823 -0.880 0.000 1.058 40 V HN 0.509 nan 8.190 nan 0.000 0.440 41 V N 2.155 121.957 119.914 -0.187 0.000 2.348 41 V HA 0.784 4.905 4.120 0.001 0.000 0.270 41 V C 0.534 176.577 176.094 -0.085 0.000 1.037 41 V CA 0.335 62.565 62.300 -0.117 0.000 0.872 41 V CB 0.384 32.185 31.823 -0.036 0.000 1.002 41 V HN 1.323 nan 8.190 nan 0.000 0.464 42 A N 3.718 126.447 122.820 -0.151 0.000 2.386 42 A HA 0.819 5.139 4.320 0.001 0.000 0.311 42 A C 0.035 177.547 177.584 -0.121 0.000 1.068 42 A CA -0.577 51.393 52.037 -0.111 0.000 0.743 42 A CB 1.411 20.308 19.000 -0.172 0.000 1.258 42 A HN 0.647 nan 8.150 nan 0.000 0.429 43 T N 3.940 118.314 114.554 -0.300 0.000 2.806 43 T HA 0.509 4.859 4.350 0.001 0.000 0.290 43 T C -2.611 171.961 174.700 -0.213 0.000 0.966 43 T CA -0.978 60.904 62.100 -0.362 0.000 1.060 43 T CB 0.889 69.348 68.868 -0.683 0.000 0.927 43 T HN 0.423 nan 8.240 nan 0.000 0.485 44 P HA 0.133 nan 4.420 nan 0.000 0.269 44 P C 1.227 178.528 177.300 0.002 0.000 1.209 44 P CA -0.088 63.022 63.100 0.016 0.000 0.776 44 P CB 0.384 32.089 31.700 0.009 0.000 0.876 45 G N 1.792 110.582 108.800 -0.017 0.000 2.440 45 G HA2 -0.187 3.773 3.960 0.001 0.000 0.218 45 G HA3 -0.187 3.773 3.960 0.001 0.000 0.218 45 G C 0.486 175.441 174.900 0.092 0.000 1.154 45 G CA 1.070 46.241 45.100 0.118 0.000 0.767 45 G HN 0.490 nan 8.290 nan 0.000 0.552 46 Q N -1.929 117.880 119.800 0.016 0.000 2.823 46 Q HA 0.586 4.927 4.340 0.001 0.000 0.230 46 Q C 0.761 176.776 176.000 0.025 0.000 1.026 46 Q CA 0.145 55.960 55.803 0.020 0.000 0.940 46 Q CB 0.612 29.348 28.738 -0.003 0.000 1.382 46 Q HN 0.616 nan 8.270 nan 0.000 0.502 47 G N 0.149 108.964 108.800 0.024 0.000 2.645 47 G HA2 -0.177 3.783 3.960 0.001 0.000 0.246 47 G HA3 -0.177 3.783 3.960 0.001 0.000 0.246 47 G C -2.236 172.687 174.900 0.038 0.000 1.322 47 G CA -0.582 44.534 45.100 0.026 0.000 0.898 47 G HN 0.524 nan 8.290 nan 0.000 0.573 48 P HA 0.433 nan 4.420 nan 0.000 0.278 48 P C -0.655 176.672 177.300 0.045 0.000 1.238 48 P CA -0.368 62.755 63.100 0.039 0.000 0.794 48 P CB 0.487 32.205 31.700 0.031 0.000 0.955 49 D N 2.096 122.529 120.400 0.055 0.000 2.598 49 D HA 0.059 4.700 4.640 0.001 0.000 0.231 49 D C -0.003 176.319 176.300 0.037 0.000 1.127 49 D CA 0.400 54.436 54.000 0.061 0.000 1.126 49 D CB -0.250 40.602 40.800 0.087 0.000 1.124 49 D HN -0.075 nan 8.370 nan 0.000 0.485 50 R N 2.499 123.012 120.500 0.022 0.000 2.472 50 R HA 0.264 4.604 4.340 0.001 0.000 0.294 50 R C -2.699 173.603 176.300 0.004 0.000 1.243 50 R CA -1.811 54.298 56.100 0.015 0.000 1.023 50 R CB 1.198 31.509 30.300 0.019 0.000 1.157 50 R HN 0.180 nan 8.270 nan 0.000 0.530 51 P HA 0.073 nan 4.420 nan 0.000 0.269 51 P C -0.630 176.651 177.300 -0.032 0.000 1.209 51 P CA -0.022 63.059 63.100 -0.031 0.000 0.776 51 P CB 0.763 32.449 31.700 -0.024 0.000 0.876 52 Q N 0.284 120.048 119.800 -0.060 0.000 2.399 52 Q HA 0.336 4.676 4.340 0.001 0.000 0.276 52 Q C -0.568 175.345 176.000 -0.146 0.000 1.098 52 Q CA -0.888 54.866 55.803 -0.082 0.000 0.827 52 Q CB 1.860 30.559 28.738 -0.066 0.000 1.386 52 Q HN 0.378 nan 8.270 nan 0.000 0.443 53 E N 0.974 121.094 120.200 -0.133 0.000 2.351 53 E HA 0.163 4.513 4.350 0.001 0.000 0.266 53 E C -1.034 175.432 176.600 -0.223 0.000 1.031 53 E CA 0.035 56.336 56.400 -0.166 0.000 0.911 53 E CB 0.769 30.394 29.700 -0.124 0.000 0.986 53 E HN 0.138 nan 8.360 nan 0.000 0.446 54 V N 3.112 122.848 119.914 -0.298 0.000 2.540 54 V HA 0.219 4.339 4.120 0.001 0.000 0.302 54 V C -0.292 175.646 176.094 -0.260 0.000 1.035 54 V CA -0.599 61.507 62.300 -0.323 0.000 0.873 54 V CB 2.177 33.693 31.823 -0.512 0.000 0.992 54 V HN 0.565 nan 8.190 nan 0.000 0.428 55 S N 4.594 120.185 115.700 -0.183 0.000 2.454 55 S HA 0.829 5.300 4.470 0.001 0.000 0.306 55 S C -1.130 173.426 174.600 -0.075 0.000 1.100 55 S CA -0.513 57.568 58.200 -0.197 0.000 1.087 55 S CB 1.138 64.245 63.200 -0.155 0.000 1.019 55 S HN 0.729 nan 8.310 nan 0.000 0.480 56 Y N -0.694 119.527 120.300 -0.132 0.000 2.597 56 Y HA 0.873 5.424 4.550 0.001 0.000 0.340 56 Y C -0.368 175.484 175.900 -0.081 0.000 1.097 56 Y CA -0.914 57.130 58.100 -0.094 0.000 1.037 56 Y CB 1.143 39.552 38.460 -0.085 0.000 1.305 56 Y HN 0.513 nan 8.280 nan 0.000 0.463 57 T N -0.428 114.230 114.554 0.173 0.000 2.696 57 T HA 0.384 4.734 4.350 0.001 0.000 0.291 57 T C -1.275 173.488 174.700 0.105 0.000 1.095 57 T CA -0.008 62.139 62.100 0.078 0.000 1.026 57 T CB 0.766 69.636 68.868 0.003 0.000 1.390 57 T HN 0.853 nan 8.240 nan 0.000 0.513 58 D N 1.192 121.625 120.400 0.054 0.000 2.772 58 D HA -0.108 4.532 4.640 0.001 0.000 0.233 58 D C -0.344 175.987 176.300 0.051 0.000 1.143 58 D CA 1.013 55.036 54.000 0.038 0.000 0.700 58 D CB -1.665 39.143 40.800 0.013 0.000 1.076 58 D HN 0.580 nan 8.370 nan 0.000 0.430 59 T N 1.024 115.627 114.554 0.083 0.000 2.799 59 T HA 0.308 4.659 4.350 0.001 0.000 0.296 59 T C 0.808 175.595 174.700 0.145 0.000 0.947 59 T CA -0.081 62.079 62.100 0.099 0.000 1.141 59 T CB 1.269 70.171 68.868 0.057 0.000 0.891 59 T HN 0.284 nan 8.240 nan 0.000 0.533 60 K N 0.754 121.271 120.400 0.194 0.000 2.482 60 K HA 0.709 5.029 4.320 0.001 0.000 0.257 60 K C -1.351 175.371 176.600 0.203 0.000 0.969 60 K CA -1.141 55.254 56.287 0.180 0.000 0.842 60 K CB 1.395 33.943 32.500 0.081 0.000 1.359 60 K HN 0.197 nan 8.250 nan 0.000 0.441 61 V N 2.935 122.889 119.914 0.066 0.000 2.530 61 V HA 0.141 4.262 4.120 0.001 0.000 0.282 61 V C 0.970 177.023 176.094 -0.069 0.000 1.048 61 V CA -0.218 61.991 62.300 -0.153 0.000 0.997 61 V CB 0.695 32.399 31.823 -0.198 0.000 0.987 61 V HN 0.875 nan 8.190 nan 0.000 0.477 62 I N 1.463 121.987 120.570 -0.077 0.000 4.327 62 I HA 0.733 4.903 4.170 0.001 0.000 0.331 62 I C 0.652 176.765 176.117 -0.006 0.000 1.348 62 I CA 0.133 61.436 61.300 0.005 0.000 1.152 62 I CB 0.777 38.831 38.000 0.089 0.000 1.151 62 I HN 0.632 nan 8.210 nan 0.000 0.410 63 G N 1.610 110.379 108.800 -0.052 0.000 2.523 63 G HA2 0.474 4.434 3.960 0.001 0.000 0.291 63 G HA3 0.474 4.434 3.960 0.001 0.000 0.291 63 G C -2.148 172.723 174.900 -0.048 0.000 1.450 63 G CA -0.647 44.440 45.100 -0.022 0.000 0.790 63 G HN 0.497 nan 8.290 nan 0.000 0.496 64 N N -1.300 117.367 118.700 -0.054 0.000 2.823 64 N HA 0.736 5.476 4.740 0.001 0.000 0.251 64 N C -0.231 175.078 175.510 -0.334 0.000 1.392 64 N CA -0.497 52.442 53.050 -0.184 0.000 0.864 64 N CB 2.089 40.452 38.487 -0.206 0.000 1.481 64 N HN 1.291 nan 8.380 nan 0.000 0.508 65 G N -0.406 107.912 108.800 -0.803 0.000 2.650 65 G HA2 0.310 4.271 3.960 0.001 0.000 0.310 65 G HA3 0.310 4.271 3.960 0.001 0.000 0.310 65 G C 0.414 174.834 174.900 -0.799 0.000 1.270 65 G CA 0.050 44.702 45.100 -0.748 0.000 0.810 65 G HN 0.710 nan 8.290 nan 0.000 0.493 66 S N -0.344 115.062 115.700 -0.490 0.000 2.370 66 S HA -0.152 4.319 4.470 0.001 0.000 0.226 66 S C 2.277 176.739 174.600 -0.231 0.000 1.033 66 S CA 2.452 60.498 58.200 -0.255 0.000 1.011 66 S CB -0.921 62.228 63.200 -0.085 0.000 0.852 66 S HN 1.054 nan 8.310 nan 0.000 0.457 67 F N 2.099 122.047 119.950 -0.003 0.000 2.126 67 F HA 0.391 4.918 4.527 0.000 0.000 0.299 67 F C 1.587 177.406 175.800 0.031 0.000 1.096 67 F CA 0.436 58.442 58.000 0.010 0.000 1.255 67 F CB -1.089 37.913 39.000 0.003 0.000 0.997 67 F HN 0.608 nan 8.300 nan 0.000 0.479 68 G N -0.210 108.360 108.800 -0.384 0.000 2.451 68 G HA2 0.323 4.283 3.960 0.001 0.000 0.083 68 G HA3 0.323 4.283 3.960 0.001 0.000 0.083 68 G C -1.504 173.290 174.900 -0.176 0.000 1.107 68 G CA -0.247 44.811 45.100 -0.070 0.000 1.117 68 G HN 0.297 nan 8.290 nan 0.000 0.454 69 V N 0.226 120.237 119.914 0.163 0.000 2.925 69 V HA 0.727 4.848 4.120 0.001 0.000 0.311 69 V C -0.303 175.834 176.094 0.071 0.000 1.104 69 V CA -0.733 61.570 62.300 0.005 0.000 0.954 69 V CB 1.835 33.511 31.823 -0.244 0.000 1.022 69 V HN 0.894 nan 8.190 nan 0.000 0.427 70 V N 3.142 123.029 119.914 -0.045 0.000 2.459 70 V HA 0.570 4.690 4.120 0.001 0.000 0.295 70 V C -1.062 174.921 176.094 -0.185 0.000 1.029 70 V CA -0.718 61.569 62.300 -0.021 0.000 0.874 70 V CB 1.301 33.161 31.823 0.062 0.000 0.985 70 V HN 0.743 nan 8.190 nan 0.000 0.438 71 Y N 1.603 121.926 120.300 0.039 0.000 2.567 71 Y HA 0.581 5.132 4.550 0.001 0.000 0.333 71 Y C 0.304 176.208 175.900 0.006 0.000 1.106 71 Y CA -0.716 57.393 58.100 0.015 0.000 1.157 71 Y CB 1.465 39.917 38.460 -0.013 0.000 1.277 71 Y HN 0.547 nan 8.280 nan 0.000 0.490 72 Q N 1.372 121.260 119.800 0.146 0.000 2.316 72 Q HA 0.795 5.135 4.340 0.001 0.000 0.264 72 Q C -1.591 174.380 176.000 -0.050 0.000 0.987 72 Q CA -0.734 55.048 55.803 -0.036 0.000 0.852 72 Q CB 1.530 30.157 28.738 -0.186 0.000 1.287 72 Q HN 0.843 nan 8.270 nan 0.000 0.448 73 A N 3.713 126.467 122.820 -0.111 0.000 2.532 73 A HA 0.634 4.954 4.320 0.001 0.000 0.290 73 A C -1.650 175.890 177.584 -0.074 0.000 1.143 73 A CA -0.789 51.200 52.037 -0.081 0.000 0.728 73 A CB 1.871 20.768 19.000 -0.171 0.000 1.317 73 A HN 0.672 nan 8.150 nan 0.000 0.414 74 K N 1.497 121.896 120.400 -0.003 0.000 2.307 74 K HA 0.573 4.894 4.320 0.001 0.000 0.263 74 K C -1.278 175.359 176.600 0.062 0.000 0.973 74 K CA -0.459 55.832 56.287 0.006 0.000 0.846 74 K CB 0.634 33.133 32.500 -0.003 0.000 1.100 74 K HN 0.663 nan 8.250 nan 0.000 0.438 75 L N 4.732 125.989 121.223 0.057 0.000 2.462 75 L HA 0.004 4.345 4.340 0.001 0.000 0.272 75 L C 1.343 178.239 176.870 0.043 0.000 1.166 75 L CA -0.740 54.145 54.840 0.075 0.000 0.880 75 L CB 0.524 42.626 42.059 0.072 0.000 1.142 75 L HN 0.892 nan 8.230 nan 0.000 0.473 76 C N 1.257 120.573 119.300 0.027 0.000 2.410 76 C HA -0.134 4.327 4.460 0.001 0.000 0.281 76 C C 1.897 176.885 174.990 -0.002 0.000 1.318 76 C CA 0.515 59.534 59.018 0.000 0.000 1.776 76 C CB -0.704 27.020 27.740 -0.027 0.000 1.942 76 C HN 0.848 nan 8.230 nan 0.000 0.508 77 D N -0.173 120.228 120.400 0.002 0.000 2.388 77 D HA 0.012 4.652 4.640 0.001 0.000 0.208 77 D C 2.021 178.329 176.300 0.013 0.000 1.035 77 D CA 1.101 55.101 54.000 0.001 0.000 0.875 77 D CB -0.075 40.721 40.800 -0.008 0.000 0.984 77 D HN 0.610 nan 8.370 nan 0.000 0.508 78 S N -1.263 114.452 115.700 0.025 0.000 2.539 78 S HA 0.331 4.801 4.470 0.001 0.000 0.221 78 S C 1.766 176.380 174.600 0.025 0.000 0.987 78 S CA 0.577 58.794 58.200 0.029 0.000 0.929 78 S CB 0.909 64.135 63.200 0.044 0.000 0.832 78 S HN 0.175 nan 8.310 nan 0.000 0.492 79 G N 1.223 110.035 108.800 0.021 0.000 2.228 79 G HA2 -0.287 3.674 3.960 0.001 0.000 0.270 79 G HA3 -0.287 3.674 3.960 0.001 0.000 0.270 79 G C 0.007 174.918 174.900 0.019 0.000 0.976 79 G CA 0.569 45.679 45.100 0.016 0.000 0.636 79 G HN 0.538 nan 8.290 nan 0.000 0.542 80 E N 0.058 120.276 120.200 0.030 0.000 2.398 80 E HA 0.417 4.768 4.350 0.001 0.000 0.263 80 E C 0.973 177.589 176.600 0.026 0.000 1.046 80 E CA -0.244 56.178 56.400 0.036 0.000 0.908 80 E CB 0.574 30.304 29.700 0.050 0.000 0.963 80 E HN 0.419 nan 8.360 nan 0.000 0.431 81 L N 2.694 123.929 121.223 0.019 0.000 2.350 81 L HA 0.333 4.673 4.340 0.001 0.000 0.275 81 L C 0.162 177.048 176.870 0.028 0.000 1.099 81 L CA -0.633 54.183 54.840 -0.040 0.000 0.808 81 L CB 1.041 43.015 42.059 -0.141 0.000 1.149 81 L HN 0.262 nan 8.230 nan 0.000 0.442 82 V N -0.260 119.644 119.914 -0.017 0.000 3.114 82 V HA 0.914 5.034 4.120 0.001 0.000 0.308 82 V C -0.447 175.686 176.094 0.065 0.000 1.168 82 V CA -0.922 61.421 62.300 0.072 0.000 1.015 82 V CB 1.651 33.503 31.823 0.047 0.000 1.050 82 V HN 0.791 nan 8.190 nan 0.000 0.433 83 A N 2.772 125.687 122.820 0.158 0.000 2.312 83 A HA 0.920 5.240 4.320 0.001 0.000 0.328 83 A C -0.444 177.193 177.584 0.088 0.000 1.158 83 A CA -0.761 51.370 52.037 0.157 0.000 0.821 83 A CB 0.753 19.875 19.000 0.203 0.000 1.170 83 A HN 0.932 nan 8.150 nan 0.000 0.490 84 I N 1.832 122.464 120.570 0.103 0.000 2.448 84 I HA 0.255 4.426 4.170 0.001 0.000 0.281 84 I C -0.152 176.059 176.117 0.156 0.000 1.027 84 I CA -0.433 60.920 61.300 0.089 0.000 1.111 84 I CB 1.598 39.607 38.000 0.014 0.000 1.236 84 I HN 0.752 nan 8.210 nan 0.000 0.452 85 K N 6.429 126.871 120.400 0.070 0.000 2.292 85 K HA 0.138 4.459 4.320 0.001 0.000 0.290 85 K C 0.043 176.673 176.600 0.051 0.000 1.083 85 K CA -0.398 55.913 56.287 0.040 0.000 0.918 85 K CB 0.611 33.062 32.500 -0.082 0.000 1.089 85 K HN 0.445 nan 8.250 nan 0.000 0.473 86 K N 4.967 125.457 120.400 0.150 0.000 2.184 86 K HA 0.112 4.432 4.320 0.001 0.000 0.259 86 K C -0.477 176.241 176.600 0.197 0.000 1.119 86 K CA -0.598 55.759 56.287 0.118 0.000 0.991 86 K CB 0.361 32.944 32.500 0.139 0.000 1.522 86 K HN 0.334 nan 8.250 nan 0.000 0.405 87 V N 3.251 123.265 119.914 0.167 0.000 3.751 87 V HA 0.182 4.302 4.120 0.001 0.000 0.279 87 V C -0.080 176.191 176.094 0.294 0.000 1.010 87 V CA -0.652 61.788 62.300 0.233 0.000 1.015 87 V CB 0.789 32.680 31.823 0.114 0.000 1.240 87 V HN 0.639 nan 8.190 nan 0.000 0.438 88 L N 1.337 122.695 121.223 0.226 0.000 2.406 88 L HA 0.427 4.767 4.340 0.001 0.000 0.270 88 L C -0.465 176.448 176.870 0.071 0.000 0.982 88 L CA 0.006 54.942 54.840 0.160 0.000 0.843 88 L CB 1.469 43.600 42.059 0.121 0.000 1.225 88 L HN 0.533 nan 8.230 nan 0.000 0.412 89 Q N 2.549 122.386 119.800 0.062 0.000 2.267 89 Q HA 0.103 4.443 4.340 0.001 0.000 0.255 89 Q C 0.157 176.180 176.000 0.039 0.000 0.923 89 Q CA 0.029 55.883 55.803 0.085 0.000 0.925 89 Q CB 1.584 30.437 28.738 0.191 0.000 1.195 89 Q HN 0.605 nan 8.270 nan 0.000 0.417 90 D N 3.051 123.469 120.400 0.031 0.000 2.408 90 D HA -0.150 4.491 4.640 0.001 0.000 0.248 90 D C 1.128 177.465 176.300 0.061 0.000 1.122 90 D CA 0.360 54.341 54.000 -0.032 0.000 0.964 90 D CB 0.384 41.095 40.800 -0.149 0.000 0.884 90 D HN 0.509 nan 8.370 nan 0.000 0.524 91 K N 0.506 120.947 120.400 0.069 0.000 10.399 91 K HA -0.336 3.985 4.320 0.001 0.000 0.519 91 K C 0.787 177.454 176.600 0.111 0.000 0.430 91 K CA 2.144 58.468 56.287 0.062 0.000 1.882 91 K CB -1.102 31.412 32.500 0.023 0.000 0.836 91 K HN 0.268 nan 8.250 nan 0.000 1.170 92 R N -0.455 120.169 120.500 0.207 0.000 2.391 92 R HA 0.236 4.577 4.340 0.001 0.000 0.249 92 R C -0.335 176.159 176.300 0.323 0.000 0.957 92 R CA 0.092 56.332 56.100 0.233 0.000 1.093 92 R CB 0.013 30.452 30.300 0.232 0.000 1.156 92 R HN 0.021 nan 8.270 nan 0.000 0.526 93 F N 0.098 120.049 119.950 0.000 0.000 2.588 93 F HA 0.346 4.874 4.527 0.001 0.000 0.314 93 F C 0.157 175.964 175.800 0.011 0.000 1.069 93 F CA -1.410 56.593 58.000 0.005 0.000 0.931 93 F CB 1.280 40.283 39.000 0.006 0.000 1.260 93 F HN -0.381 nan 8.300 nan 0.000 0.465 94 K N 1.989 122.466 120.400 0.128 0.000 2.312 94 K HA 0.114 4.434 4.320 0.001 0.000 0.287 94 K C -0.191 176.461 176.600 0.087 0.000 1.062 94 K CA -0.318 56.015 56.287 0.077 0.000 0.934 94 K CB 0.672 33.183 32.500 0.019 0.000 1.027 94 K HN 0.533 nan 8.250 nan 0.000 0.478 95 N N 2.989 121.725 118.700 0.059 0.000 2.452 95 N HA -0.030 4.711 4.740 0.001 0.000 0.266 95 N C 0.988 176.491 175.510 -0.012 0.000 1.175 95 N CA 0.271 53.336 53.050 0.026 0.000 0.945 95 N CB 0.601 39.084 38.487 -0.008 0.000 1.063 95 N HN 0.499 nan 8.380 nan 0.000 0.472 96 R N 3.387 123.890 120.500 0.004 0.000 2.092 96 R HA -0.113 4.227 4.340 0.001 0.000 0.231 96 R C 1.699 177.976 176.300 -0.037 0.000 1.119 96 R CA 1.382 57.477 56.100 -0.009 0.000 0.970 96 R CB 0.022 30.331 30.300 0.014 0.000 0.864 96 R HN 0.725 nan 8.270 nan 0.000 0.440 97 E N 0.125 120.300 120.200 -0.042 0.000 2.028 97 E HA -0.202 4.149 4.350 0.001 0.000 0.191 97 E C 1.931 178.460 176.600 -0.118 0.000 0.988 97 E CA 1.073 57.440 56.400 -0.054 0.000 0.799 97 E CB -0.094 29.577 29.700 -0.049 0.000 0.755 97 E HN 0.259 nan 8.360 nan 0.000 0.447 98 L N 1.747 122.878 121.223 -0.153 0.000 2.013 98 L HA -0.261 4.079 4.340 0.001 0.000 0.212 98 L C 2.468 179.199 176.870 -0.231 0.000 1.073 98 L CA 2.061 56.750 54.840 -0.252 0.000 0.753 98 L CB -0.860 40.993 42.059 -0.343 0.000 0.890 98 L HN 0.249 nan 8.230 nan 0.000 0.432 99 Q N -0.409 119.292 119.800 -0.164 0.000 2.181 99 Q HA -0.213 4.128 4.340 0.001 0.000 0.205 99 Q C 2.214 178.131 176.000 -0.139 0.000 0.980 99 Q CA 2.180 57.904 55.803 -0.130 0.000 0.862 99 Q CB -0.161 28.529 28.738 -0.080 0.000 0.905 99 Q HN 0.723 nan 8.270 nan 0.000 0.429 100 I N -0.038 120.445 120.570 -0.145 0.000 2.480 100 I HA -0.212 3.958 4.170 0.001 0.000 0.251 100 I C 2.246 178.201 176.117 -0.269 0.000 1.124 100 I CA 0.398 61.590 61.300 -0.181 0.000 1.444 100 I CB -0.158 37.769 38.000 -0.122 0.000 1.098 100 I HN 0.195 nan 8.210 nan 0.000 0.428 101 M N 0.290 119.728 119.600 -0.270 0.000 2.279 101 M HA -0.140 4.341 4.480 0.001 0.000 0.264 101 M C 2.209 178.384 176.300 -0.209 0.000 1.062 101 M CA 1.564 56.684 55.300 -0.299 0.000 1.099 101 M CB -1.020 31.440 32.600 -0.232 0.000 1.394 101 M HN 0.231 nan 8.290 nan 0.000 0.426 102 R N 0.011 120.409 120.500 -0.170 0.000 2.153 102 R HA -0.060 4.281 4.340 0.001 0.000 0.218 102 R C 1.852 178.079 176.300 -0.122 0.000 1.072 102 R CA 0.765 56.805 56.100 -0.101 0.000 0.990 102 R CB -0.148 30.112 30.300 -0.066 0.000 0.889 102 R HN 0.330 nan 8.270 nan 0.000 0.452 103 K N 0.421 120.698 120.400 -0.205 0.000 2.504 103 K HA 0.081 4.402 4.320 0.001 0.000 0.195 103 K C 0.071 176.486 176.600 -0.308 0.000 1.036 103 K CA 0.480 56.591 56.287 -0.294 0.000 0.984 103 K CB 0.241 32.465 32.500 -0.461 0.000 0.788 103 K HN 0.059 nan 8.250 nan 0.000 0.488 104 L N 1.121 122.229 121.223 -0.192 0.000 2.305 104 L HA 0.296 4.637 4.340 0.001 0.000 0.284 104 L C -0.955 175.954 176.870 0.065 0.000 1.013 104 L CA -0.683 54.127 54.840 -0.050 0.000 0.819 104 L CB 1.383 43.349 42.059 -0.154 0.000 1.227 104 L HN -0.083 nan 8.230 nan 0.000 0.417 105 D N 2.525 123.057 120.400 0.220 0.000 2.386 105 D HA 0.327 4.968 4.640 0.001 0.000 0.247 105 D C -1.350 174.924 176.300 -0.044 0.000 1.336 105 D CA -0.091 53.955 54.000 0.078 0.000 0.976 105 D CB 1.024 41.856 40.800 0.052 0.000 1.257 105 D HN 0.429 nan 8.370 nan 0.000 0.570 106 H N 1.778 120.690 119.070 -0.264 0.000 3.046 106 H HA 0.174 4.730 4.556 0.001 0.000 0.363 106 H C 0.894 176.085 175.328 -0.229 0.000 1.203 106 H CA -0.500 55.280 56.048 -0.446 0.000 1.169 106 H CB 1.694 30.919 29.762 -0.895 0.000 1.851 106 H HN 0.478 nan 8.280 nan 0.000 0.546 107 C N 1.356 120.399 119.300 -0.429 0.000 2.514 107 C HA 0.184 4.644 4.460 0.001 0.000 0.271 107 C C 1.155 176.114 174.990 -0.051 0.000 1.399 107 C CA 0.115 59.004 59.018 -0.214 0.000 1.765 107 C CB -1.318 26.253 27.740 -0.282 0.000 1.893 107 C HN 0.625 nan 8.230 nan 0.000 0.531 108 N N 0.711 119.496 118.700 0.140 0.000 2.276 108 N HA 0.415 5.156 4.740 0.001 0.000 0.212 108 N C -0.530 175.053 175.510 0.121 0.000 1.127 108 N CA 0.029 53.161 53.050 0.136 0.000 0.834 108 N CB 0.189 38.771 38.487 0.159 0.000 1.014 108 N HN 0.568 nan 8.380 nan 0.000 0.491 109 I N 0.737 121.385 120.570 0.129 0.000 2.533 109 I HA 0.210 4.381 4.170 0.001 0.000 0.290 109 I C -0.192 175.976 176.117 0.084 0.000 1.056 109 I CA -1.110 60.273 61.300 0.139 0.000 1.057 109 I CB 2.466 40.572 38.000 0.176 0.000 1.240 109 I HN -0.249 nan 8.210 nan 0.000 0.423 110 V N 6.333 126.306 119.914 0.099 0.000 2.509 110 V HA -0.032 4.088 4.120 0.001 0.000 0.297 110 V C 0.769 176.880 176.094 0.028 0.000 1.014 110 V CA 0.378 62.712 62.300 0.057 0.000 1.127 110 V CB 0.116 31.983 31.823 0.073 0.000 0.925 110 V HN 0.690 nan 8.190 nan 0.000 0.480 111 R N 4.704 125.205 120.500 0.001 0.000 2.357 111 R HA 0.383 4.723 4.340 0.001 0.000 0.296 111 R C -0.490 175.792 176.300 -0.029 0.000 1.052 111 R CA -0.915 55.169 56.100 -0.027 0.000 0.988 111 R CB 0.921 31.200 30.300 -0.036 0.000 1.025 111 R HN 0.588 nan 8.270 nan 0.000 0.469 112 L N 5.566 126.761 121.223 -0.046 0.000 2.363 112 L HA 0.199 4.540 4.340 0.001 0.000 0.286 112 L C 0.826 177.667 176.870 -0.049 0.000 1.106 112 L CA 0.426 55.254 54.840 -0.020 0.000 0.859 112 L CB 0.480 42.529 42.059 -0.017 0.000 1.223 112 L HN 0.743 nan 8.230 nan 0.000 0.446 113 R N 3.515 123.968 120.500 -0.079 0.000 2.052 113 R HA 0.084 4.425 4.340 0.001 0.000 0.226 113 R C -0.249 175.748 176.300 -0.505 0.000 1.145 113 R CA 1.409 57.328 56.100 -0.301 0.000 0.952 113 R CB -0.077 30.068 30.300 -0.260 0.000 0.847 113 R HN 0.543 nan 8.270 nan 0.000 0.431 114 Y N -1.422 118.932 120.300 0.090 0.000 2.773 114 Y HA 0.456 5.006 4.550 0.001 0.000 0.323 114 Y C -0.675 175.353 175.900 0.215 0.000 1.183 114 Y CA -1.504 56.646 58.100 0.083 0.000 1.144 114 Y CB 1.514 40.006 38.460 0.054 0.000 1.340 114 Y HN -0.053 nan 8.280 nan 0.000 0.531 115 F N 0.253 120.385 119.950 0.303 0.000 2.665 115 F HA 0.758 5.285 4.527 0.001 0.000 0.308 115 F C -1.829 174.116 175.800 0.240 0.000 1.112 115 F CA -1.803 56.294 58.000 0.163 0.000 0.972 115 F CB 1.041 40.031 39.000 -0.017 0.000 1.295 115 F HN 0.378 nan 8.300 nan 0.000 0.440 116 F N 0.195 120.198 119.950 0.088 0.000 2.754 116 F HA 0.855 5.382 4.527 0.001 0.000 0.320 116 F C -2.170 173.567 175.800 -0.106 0.000 1.156 116 F CA -1.852 56.157 58.000 0.015 0.000 0.950 116 F CB 1.398 40.426 39.000 0.048 0.000 1.388 116 F HN 0.532 nan 8.300 nan 0.000 0.485 117 Y N 0.476 120.935 120.300 0.265 0.000 2.598 117 Y HA 0.751 5.302 4.550 0.001 0.000 0.340 117 Y C 0.003 176.040 175.900 0.229 0.000 1.038 117 Y CA -0.274 57.913 58.100 0.145 0.000 1.100 117 Y CB 2.358 40.918 38.460 0.167 0.000 1.281 117 Y HN 0.927 nan 8.280 nan 0.000 0.488 118 S N -0.076 115.843 115.700 0.365 0.000 2.643 118 S HA 0.819 5.290 4.470 0.001 0.000 0.266 118 S C -1.019 173.803 174.600 0.369 0.000 1.130 118 S CA -0.555 57.850 58.200 0.342 0.000 0.817 118 S CB 1.781 65.180 63.200 0.332 0.000 1.107 118 S HN 0.895 nan 8.310 nan 0.000 0.471 126 V N 2.228 121.945 119.914 -0.330 0.000 2.567 126 V HA 0.491 4.611 4.120 0.001 0.000 0.298 126 V C -1.959 174.008 176.094 -0.212 0.000 1.047 126 V CA -0.553 61.638 62.300 -0.183 0.000 0.880 126 V CB 0.874 32.680 31.823 -0.028 0.000 1.009 126 V HN 0.227 nan 8.190 nan 0.000 0.429 127 Y N 6.047 126.422 120.300 0.126 0.000 2.335 127 Y HA 0.617 5.168 4.550 0.001 0.000 0.338 127 Y C -0.017 175.903 175.900 0.032 0.000 0.977 127 Y CA -0.880 57.266 58.100 0.077 0.000 1.114 127 Y CB 1.883 40.368 38.460 0.042 0.000 1.182 127 Y HN 0.603 nan 8.280 nan 0.000 0.463 128 L N 5.208 126.498 121.223 0.111 0.000 2.319 128 L HA 0.332 4.672 4.340 0.001 0.000 0.280 128 L C -0.659 176.071 176.870 -0.234 0.000 1.099 128 L CA -0.097 54.627 54.840 -0.192 0.000 0.828 128 L CB 0.158 42.127 42.059 -0.150 0.000 1.150 128 L HN 0.616 nan 8.230 nan 0.000 0.442 129 N N 6.639 125.056 118.700 -0.471 0.000 2.446 129 N HA 0.344 5.084 4.740 0.001 0.000 0.265 129 N C -1.318 174.040 175.510 -0.252 0.000 0.975 129 N CA -0.565 52.191 53.050 -0.490 0.000 0.928 129 N CB 1.645 39.435 38.487 -1.162 0.000 1.160 129 N HN 0.527 nan 8.380 nan 0.000 0.495 130 L N 2.656 123.820 121.223 -0.098 0.000 2.255 130 L HA 0.356 4.697 4.340 0.001 0.000 0.289 130 L C -0.048 176.864 176.870 0.070 0.000 1.046 130 L CA -0.839 54.008 54.840 0.012 0.000 0.816 130 L CB 1.170 43.208 42.059 -0.036 0.000 1.197 130 L HN 0.163 nan 8.230 nan 0.000 0.427 131 V N 5.873 125.886 119.914 0.166 0.000 2.389 131 V HA 0.315 4.435 4.120 0.001 0.000 0.264 131 V C 0.353 176.521 176.094 0.122 0.000 1.049 131 V CA -0.030 62.373 62.300 0.172 0.000 0.932 131 V CB 0.971 32.971 31.823 0.295 0.000 1.011 131 V HN 0.533 nan 8.190 nan 0.000 0.475 132 L N 3.111 124.388 121.223 0.089 0.000 2.279 132 L HA 0.624 4.965 4.340 0.001 0.000 0.262 132 L C -0.178 176.739 176.870 0.079 0.000 1.019 132 L CA -1.183 53.696 54.840 0.066 0.000 0.823 132 L CB 1.545 43.638 42.059 0.056 0.000 1.358 132 L HN 0.378 nan 8.230 nan 0.000 0.432 133 D N 0.487 120.921 120.400 0.058 0.000 2.488 133 D HA 0.020 4.660 4.640 0.001 0.000 0.238 133 D C -0.854 175.509 176.300 0.105 0.000 1.138 133 D CA 0.549 54.591 54.000 0.069 0.000 0.873 133 D CB 0.483 41.300 40.800 0.029 0.000 1.183 133 D HN 0.240 nan 8.370 nan 0.000 0.458 134 Y N 1.896 122.202 120.300 0.009 0.000 2.361 134 Y HA 0.460 5.011 4.550 0.001 0.000 0.332 134 Y C -0.937 174.963 175.900 -0.000 0.000 1.101 134 Y CA -0.487 57.617 58.100 0.007 0.000 1.137 134 Y CB 0.958 39.425 38.460 0.012 0.000 1.207 134 Y HN 0.110 nan 8.280 nan 0.000 0.463 135 V N 7.795 127.254 119.914 -0.759 0.000 2.808 135 V HA 0.325 4.446 4.120 0.001 0.000 0.308 135 V C -2.190 173.395 176.094 -0.847 0.000 1.099 135 V CA -1.382 60.587 62.300 -0.552 0.000 0.920 135 V CB 2.135 33.789 31.823 -0.283 0.000 1.014 135 V HN 0.755 nan 8.190 nan 0.000 0.425 136 P HA 0.264 nan 4.420 nan 0.000 0.252 136 P C 0.114 177.300 177.300 -0.191 0.000 1.218 136 P CA 0.467 63.336 63.100 -0.386 0.000 0.807 136 P CB 0.956 32.644 31.700 -0.021 0.000 1.072 137 E N -0.236 119.851 120.200 -0.187 0.000 2.359 137 E HA 0.506 4.857 4.350 0.001 0.000 0.266 137 E C -0.319 176.193 176.600 -0.147 0.000 0.920 137 E CA -0.228 56.095 56.400 -0.128 0.000 0.788 137 E CB 2.358 31.985 29.700 -0.120 0.000 1.279 137 E HN -0.051 nan 8.360 nan 0.000 0.438 138 T N -3.090 111.403 114.554 -0.102 0.000 2.906 138 T HA 0.335 4.685 4.350 0.001 0.000 0.295 138 T C 1.068 175.708 174.700 -0.099 0.000 1.061 138 T CA -0.697 61.343 62.100 -0.099 0.000 1.000 138 T CB 1.082 69.940 68.868 -0.017 0.000 1.103 138 T HN 0.040 nan 8.240 nan 0.000 0.486 139 V N 1.046 120.873 119.914 -0.146 0.000 2.469 139 V HA -0.141 3.980 4.120 0.001 0.000 0.251 139 V C 2.065 178.173 176.094 0.023 0.000 1.064 139 V CA 1.895 64.124 62.300 -0.119 0.000 1.066 139 V CB -1.339 30.402 31.823 -0.137 0.000 0.667 139 V HN 0.912 nan 8.190 nan 0.000 0.461 140 Y N 1.453 121.718 120.300 -0.059 0.000 2.128 140 Y HA -0.231 4.321 4.550 0.003 0.000 0.284 140 Y C 2.700 178.620 175.900 0.032 0.000 1.154 140 Y CA 1.826 59.926 58.100 -0.000 0.000 1.149 140 Y CB -0.188 38.269 38.460 -0.005 0.000 0.976 140 Y HN 0.097 nan 8.280 nan 0.000 0.505 141 R N -0.895 119.628 120.500 0.039 0.000 2.119 141 R HA -0.055 4.285 4.340 0.001 0.000 0.222 141 R C 2.175 178.460 176.300 -0.025 0.000 1.088 141 R CA 1.225 57.300 56.100 -0.042 0.000 0.984 141 R CB -0.470 29.863 30.300 0.055 0.000 0.884 141 R HN 0.287 nan 8.270 nan 0.000 0.447 142 V N 1.196 121.113 119.914 0.004 0.000 2.307 142 V HA -0.195 3.925 4.120 0.001 0.000 0.245 142 V C 2.497 178.714 176.094 0.204 0.000 1.045 142 V CA 1.942 64.292 62.300 0.083 0.000 1.024 142 V CB -0.701 31.151 31.823 0.049 0.000 0.651 142 V HN 0.337 nan 8.190 nan 0.000 0.449 143 A N -0.305 122.576 122.820 0.103 0.000 1.978 143 A HA -0.265 4.056 4.320 0.001 0.000 0.220 143 A C 2.407 180.043 177.584 0.086 0.000 1.170 143 A CA 2.121 54.224 52.037 0.110 0.000 0.636 143 A CB -0.545 18.485 19.000 0.049 0.000 0.810 143 A HN 0.482 nan 8.150 nan 0.000 0.448 144 R N -1.737 118.732 120.500 -0.051 0.000 2.161 144 R HA -0.058 4.283 4.340 0.001 0.000 0.213 144 R C 2.036 178.330 176.300 -0.009 0.000 1.055 144 R CA 1.181 57.216 56.100 -0.107 0.000 0.996 144 R CB -0.322 29.777 30.300 -0.334 0.000 0.901 144 R HN 0.830 nan 8.270 nan 0.000 0.456 145 H N -0.857 118.181 119.070 -0.054 0.000 2.293 145 H HA -0.165 4.395 4.556 0.006 0.000 0.300 145 H C 1.381 176.636 175.328 -0.122 0.000 1.082 145 H CA 2.272 58.259 56.048 -0.102 0.000 1.308 145 H CB -0.262 29.409 29.762 -0.153 0.000 1.375 145 H HN 0.188 nan 8.280 nan 0.000 0.495 146 Y N -0.016 120.382 120.300 0.163 0.000 2.165 146 Y HA -0.259 4.291 4.550 -0.001 0.000 0.286 146 Y C 3.305 179.196 175.900 -0.016 0.000 1.155 146 Y CA 1.733 59.893 58.100 0.100 0.000 1.164 146 Y CB -0.542 38.000 38.460 0.136 0.000 0.978 146 Y HN 0.347 nan 8.280 nan 0.000 0.513 147 S N -0.294 115.484 115.700 0.130 0.000 2.387 147 S HA -0.167 4.304 4.470 0.001 0.000 0.226 147 S C 2.117 176.711 174.600 -0.011 0.000 1.026 147 S CA 0.974 59.210 58.200 0.059 0.000 0.972 147 S CB -0.165 63.062 63.200 0.044 0.000 0.814 147 S HN 0.324 nan 8.310 nan 0.000 0.477 148 R N 0.721 121.183 120.500 -0.064 0.000 2.152 148 R HA 0.148 4.489 4.340 0.001 0.000 0.232 148 R C 1.773 177.997 176.300 -0.126 0.000 1.117 148 R CA 1.301 57.343 56.100 -0.096 0.000 0.981 148 R CB -0.339 29.884 30.300 -0.129 0.000 0.870 148 R HN 0.443 nan 8.270 nan 0.000 0.451 149 A N 0.754 123.464 122.820 -0.183 0.000 2.460 149 A HA 0.101 4.421 4.320 0.001 0.000 0.258 149 A C -0.440 177.101 177.584 -0.072 0.000 1.300 149 A CA -0.201 51.729 52.037 -0.179 0.000 0.913 149 A CB -0.343 18.455 19.000 -0.336 0.000 1.031 149 A HN 0.349 nan 8.150 nan 0.000 0.512 150 K N -0.355 120.028 120.400 -0.028 0.000 3.540 150 K HA -0.269 4.052 4.320 0.001 0.000 0.274 150 K C -0.486 176.144 176.600 0.050 0.000 0.890 150 K CA 1.149 57.446 56.287 0.017 0.000 0.701 150 K CB -2.060 30.443 32.500 0.006 0.000 1.523 150 K HN 0.645 nan 8.250 nan 0.000 0.450 151 Q N -0.165 119.700 119.800 0.108 0.000 2.587 151 Q HA 0.479 4.819 4.340 0.001 0.000 0.293 151 Q C -0.853 175.285 176.000 0.230 0.000 1.083 151 Q CA -0.880 55.031 55.803 0.180 0.000 0.792 151 Q CB 2.203 31.095 28.738 0.255 0.000 1.484 151 Q HN 0.310 nan 8.270 nan 0.000 0.446 152 T N 1.178 115.841 114.554 0.181 0.000 2.797 152 T HA 0.375 4.725 4.350 0.001 0.000 0.279 152 T C -0.832 173.796 174.700 -0.121 0.000 0.991 152 T CA -0.671 61.467 62.100 0.063 0.000 0.979 152 T CB 0.695 69.582 68.868 0.032 0.000 0.943 152 T HN 0.411 nan 8.240 nan 0.000 0.444 153 L N 5.654 126.662 121.223 -0.359 0.000 2.601 153 L HA 0.202 4.543 4.340 0.001 0.000 0.277 153 L C -2.247 174.469 176.870 -0.256 0.000 1.219 153 L CA -1.001 53.441 54.840 -0.663 0.000 0.915 153 L CB -0.238 41.578 42.059 -0.405 0.000 1.160 153 L HN 0.371 nan 8.230 nan 0.000 0.494 154 P HA -0.052 nan 4.420 nan 0.000 0.261 154 P C 1.002 178.230 177.300 -0.121 0.000 1.183 154 P CA -0.052 62.975 63.100 -0.121 0.000 0.761 154 P CB 0.523 32.114 31.700 -0.182 0.000 0.785 155 V N 4.266 124.124 119.914 -0.093 0.000 2.439 155 V HA -0.270 3.850 4.120 0.001 0.000 0.253 155 V C 2.041 178.047 176.094 -0.148 0.000 1.074 155 V CA 1.901 64.165 62.300 -0.060 0.000 1.076 155 V CB -1.036 30.760 31.823 -0.045 0.000 0.664 155 V HN 0.591 nan 8.190 nan 0.000 0.461 156 I N -0.950 119.473 120.570 -0.246 0.000 2.394 156 I HA -0.192 3.979 4.170 0.001 0.000 0.251 156 I C 2.125 178.043 176.117 -0.332 0.000 1.136 156 I CA 1.731 62.839 61.300 -0.319 0.000 1.425 156 I CB -0.402 37.364 38.000 -0.389 0.000 1.079 156 I HN 0.281 nan 8.210 nan 0.000 0.425 157 Y N -0.242 119.866 120.300 -0.320 0.000 2.337 157 Y HA -0.034 4.515 4.550 -0.001 0.000 0.293 157 Y C 2.582 178.142 175.900 -0.567 0.000 1.123 157 Y CA 1.126 58.853 58.100 -0.622 0.000 1.201 157 Y CB -1.088 37.024 38.460 -0.580 0.000 1.011 157 Y HN -0.004 nan 8.280 nan 0.000 0.545 158 V N 0.147 120.032 119.914 -0.048 0.000 2.261 158 V HA -0.325 3.795 4.120 0.001 0.000 0.246 158 V C 2.215 178.442 176.094 0.221 0.000 1.047 158 V CA 1.989 64.362 62.300 0.122 0.000 1.015 158 V CB -0.551 31.386 31.823 0.191 0.000 0.642 158 V HN 0.301 nan 8.190 nan 0.000 0.446 159 K N -0.251 120.212 120.400 0.106 0.000 2.001 159 K HA -0.208 4.113 4.320 0.001 0.000 0.214 159 K C 2.128 178.904 176.600 0.293 0.000 1.050 159 K CA 1.772 58.150 56.287 0.151 0.000 0.934 159 K CB -0.472 31.900 32.500 -0.214 0.000 0.718 159 K HN 0.301 nan 8.250 nan 0.000 0.443 160 L N -0.109 121.141 121.223 0.045 0.000 1.989 160 L HA -0.257 4.083 4.340 0.001 0.000 0.211 160 L C 2.553 179.560 176.870 0.228 0.000 1.071 160 L CA 1.375 56.241 54.840 0.042 0.000 0.749 160 L CB -0.550 41.460 42.059 -0.081 0.000 0.890 160 L HN 0.230 nan 8.230 nan 0.000 0.431 161 Y N -1.259 119.130 120.300 0.148 0.000 2.145 161 Y HA -0.235 4.314 4.550 -0.000 0.000 0.286 161 Y C 2.619 178.559 175.900 0.068 0.000 1.145 161 Y CA 0.765 58.914 58.100 0.081 0.000 1.148 161 Y CB -0.765 37.725 38.460 0.050 0.000 0.981 161 Y HN 0.146 nan 8.280 nan 0.000 0.507 162 M N -1.541 118.257 119.600 0.330 0.000 2.159 162 M HA -0.233 4.248 4.480 0.001 0.000 0.263 162 M C 2.167 178.521 176.300 0.090 0.000 1.063 162 M CA 1.329 56.747 55.300 0.197 0.000 1.110 162 M CB -1.533 31.371 32.600 0.507 0.000 1.374 162 M HN 0.395 nan 8.290 nan 0.000 0.411 163 Y N 1.485 121.816 120.300 0.052 0.000 2.163 163 Y HA -0.246 4.304 4.550 0.000 0.000 0.288 163 Y C 2.387 178.206 175.900 -0.134 0.000 1.136 163 Y CA 1.860 59.764 58.100 -0.326 0.000 1.147 163 Y CB -0.177 38.079 38.460 -0.340 0.000 0.987 163 Y HN 0.299 nan 8.280 nan 0.000 0.509 164 Q N -0.451 119.477 119.800 0.212 0.000 2.291 164 Q HA -0.155 4.186 4.340 0.001 0.000 0.205 164 Q C 2.045 178.028 176.000 -0.028 0.000 0.970 164 Q CA 1.245 57.122 55.803 0.122 0.000 0.876 164 Q CB -0.148 28.670 28.738 0.134 0.000 0.935 164 Q HN 0.491 nan 8.270 nan 0.000 0.455 165 L N -0.416 120.740 121.223 -0.111 0.000 2.023 165 L HA -0.084 4.257 4.340 0.001 0.000 0.205 165 L C 1.721 178.424 176.870 -0.278 0.000 1.073 165 L CA 1.670 56.363 54.840 -0.245 0.000 0.745 165 L CB -0.524 41.316 42.059 -0.364 0.000 0.900 165 L HN 0.033 nan 8.230 nan 0.000 0.435 166 F N 0.273 120.152 119.950 -0.119 0.000 2.161 166 F HA -0.168 4.359 4.527 0.001 0.000 0.300 166 F C 2.673 178.362 175.800 -0.186 0.000 1.089 166 F CA 1.311 59.218 58.000 -0.155 0.000 1.282 166 F CB -0.870 38.019 39.000 -0.185 0.000 1.010 166 F HN 0.074 nan 8.300 nan 0.000 0.485 167 R N 0.329 120.775 120.500 -0.089 0.000 2.088 167 R HA -0.199 4.142 4.340 0.001 0.000 0.232 167 R C 2.564 178.805 176.300 -0.099 0.000 1.136 167 R CA 2.154 58.223 56.100 -0.051 0.000 0.926 167 R CB -0.973 29.313 30.300 -0.024 0.000 0.837 167 R HN 0.406 nan 8.270 nan 0.000 0.429 168 S N 0.796 116.403 115.700 -0.155 0.000 2.402 168 S HA -0.141 4.330 4.470 0.001 0.000 0.233 168 S C 2.064 176.594 174.600 -0.118 0.000 1.030 168 S CA 1.160 59.222 58.200 -0.229 0.000 1.003 168 S CB -0.468 62.672 63.200 -0.101 0.000 0.813 168 S HN 0.256 nan 8.310 nan 0.000 0.477 169 L N 1.083 122.218 121.223 -0.147 0.000 2.095 169 L HA 0.133 4.473 4.340 0.001 0.000 0.204 169 L C 3.239 179.929 176.870 -0.299 0.000 1.080 169 L CA 0.842 55.484 54.840 -0.331 0.000 0.759 169 L CB -1.019 40.846 42.059 -0.322 0.000 0.914 169 L HN 0.429 nan 8.230 nan 0.000 0.439 170 A N -0.098 122.685 122.820 -0.061 0.000 1.927 170 A HA -0.329 3.992 4.320 0.001 0.000 0.220 170 A C 2.223 179.849 177.584 0.071 0.000 1.185 170 A CA 2.124 54.187 52.037 0.042 0.000 0.639 170 A CB -1.033 18.017 19.000 0.084 0.000 0.820 170 A HN 0.524 nan 8.150 nan 0.000 0.451 171 Y N -0.375 119.878 120.300 -0.078 0.000 2.184 171 Y HA -0.135 4.415 4.550 0.001 0.000 0.290 171 Y C 2.145 178.116 175.900 0.118 0.000 1.129 171 Y CA 1.523 59.608 58.100 -0.025 0.000 1.144 171 Y CB -0.064 38.259 38.460 -0.229 0.000 0.995 171 Y HN 0.222 nan 8.280 nan 0.000 0.513 172 I N 0.443 121.064 120.570 0.085 0.000 2.286 172 I HA -0.319 3.852 4.170 0.001 0.000 0.248 172 I C 2.073 178.321 176.117 0.219 0.000 1.115 172 I CA 1.887 63.270 61.300 0.139 0.000 1.392 172 I CB -1.319 36.776 38.000 0.159 0.000 1.065 172 I HN 0.452 nan 8.210 nan 0.000 0.418 173 H N -0.624 118.508 119.070 0.104 0.000 2.448 173 H HA -0.051 4.506 4.556 0.001 0.000 0.292 173 H C 2.376 177.710 175.328 0.009 0.000 1.035 173 H CA 0.955 57.050 56.048 0.079 0.000 1.349 173 H CB 0.266 30.078 29.762 0.082 0.000 1.425 173 H HN 0.321 nan 8.280 nan 0.000 0.539 174 S N 0.736 116.459 115.700 0.039 0.000 2.419 174 S HA -0.188 4.282 4.470 0.001 0.000 0.235 174 S C 1.393 175.824 174.600 -0.282 0.000 1.019 174 S CA 1.124 59.227 58.200 -0.162 0.000 0.982 174 S CB -0.589 62.420 63.200 -0.317 0.000 0.789 174 S HN 0.319 nan 8.310 nan 0.000 0.490 175 F N 1.773 121.683 119.950 -0.066 0.000 2.765 175 F HA 0.404 4.931 4.527 0.000 0.000 0.302 175 F C 1.848 177.641 175.800 -0.012 0.000 1.111 175 F CA 0.087 58.047 58.000 -0.067 0.000 1.359 175 F CB -0.089 38.835 39.000 -0.127 0.000 1.097 175 F HN 0.376 nan 8.300 nan 0.000 0.577 176 G N 1.719 110.615 108.800 0.159 0.000 2.221 176 G HA2 -0.312 3.649 3.960 0.001 0.000 0.265 176 G HA3 -0.312 3.649 3.960 0.001 0.000 0.265 176 G C 0.055 175.042 174.900 0.145 0.000 1.041 176 G CA -0.166 45.005 45.100 0.118 0.000 0.807 176 G HN 0.363 nan 8.290 nan 0.000 0.502 177 I N 0.278 120.978 120.570 0.217 0.000 2.312 177 I HA 0.299 4.470 4.170 0.001 0.000 0.290 177 I C 0.677 176.981 176.117 0.311 0.000 1.008 177 I CA -0.778 60.650 61.300 0.214 0.000 1.226 177 I CB 1.405 39.518 38.000 0.190 0.000 1.371 177 I HN 0.183 nan 8.210 nan 0.000 0.468 178 C N 6.497 125.942 119.300 0.242 0.000 2.369 178 C HA 0.199 4.659 4.460 0.001 0.000 0.358 178 C C 1.876 177.025 174.990 0.265 0.000 1.274 178 C CA -0.326 58.864 59.018 0.287 0.000 1.935 178 C CB 0.147 28.010 27.740 0.205 0.000 2.431 178 C HN 0.804 nan 8.230 nan 0.000 0.545 179 H N 3.618 122.809 119.070 0.202 0.000 2.276 179 H HA -0.012 4.544 4.556 0.001 0.000 0.301 179 H C 1.118 176.456 175.328 0.017 0.000 1.073 179 H CA 2.149 58.220 56.048 0.039 0.000 1.311 179 H CB 0.122 29.839 29.762 -0.075 0.000 1.379 179 H HN 0.846 nan 8.280 nan 0.000 0.494 180 R N -0.054 120.568 120.500 0.203 0.000 3.872 180 R HA -0.171 4.170 4.340 0.001 0.000 0.341 180 R C -0.725 175.641 176.300 0.109 0.000 1.172 180 R CA 0.945 57.119 56.100 0.123 0.000 0.901 180 R CB -1.920 28.429 30.300 0.081 0.000 1.422 180 R HN 0.369 nan 8.270 nan 0.000 0.523 181 D N 0.095 120.650 120.400 0.258 0.000 3.629 181 D HA 0.157 4.797 4.640 0.001 0.000 0.306 181 D C -0.522 175.881 176.300 0.171 0.000 1.431 181 D CA -0.298 53.806 54.000 0.174 0.000 0.748 181 D CB 0.365 41.198 40.800 0.056 0.000 1.315 181 D HN 0.087 nan 8.370 nan 0.000 0.667 182 I N 2.752 123.375 120.570 0.087 0.000 2.421 182 I HA 0.193 4.364 4.170 0.001 0.000 0.291 182 I C 0.505 176.492 176.117 -0.216 0.000 1.089 182 I CA 0.329 61.534 61.300 -0.159 0.000 1.354 182 I CB 0.048 37.981 38.000 -0.112 0.000 1.413 182 I HN 0.221 nan 8.210 nan 0.000 0.513 183 K N 7.287 127.470 120.400 -0.362 0.000 2.568 183 K HA 0.488 4.808 4.320 0.001 0.000 0.273 183 K C -2.898 173.429 176.600 -0.455 0.000 0.951 183 K CA -1.338 54.534 56.287 -0.691 0.000 0.854 183 K CB 2.149 34.316 32.500 -0.555 0.000 1.424 183 K HN -0.106 nan 8.250 nan 0.000 0.427 184 P HA -0.202 nan 4.420 nan 0.000 0.223 184 P C 0.562 177.818 177.300 -0.073 0.000 1.144 184 P CA 1.124 64.140 63.100 -0.139 0.000 0.783 184 P CB 0.133 31.877 31.700 0.072 0.000 0.771 185 Q N -1.997 117.721 119.800 -0.136 0.000 2.320 185 Q HA 0.118 4.458 4.340 0.001 0.000 0.201 185 Q C 0.484 176.411 176.000 -0.123 0.000 0.910 185 Q CA 0.460 56.196 55.803 -0.112 0.000 0.946 185 Q CB -0.496 28.116 28.738 -0.211 0.000 1.062 185 Q HN 0.234 nan 8.270 nan 0.000 0.503 186 N N 0.808 119.415 118.700 -0.156 0.000 2.270 186 N HA 0.209 4.950 4.740 0.001 0.000 0.198 186 N C -0.356 175.048 175.510 -0.178 0.000 1.117 186 N CA 0.128 53.087 53.050 -0.151 0.000 0.845 186 N CB 0.654 39.056 38.487 -0.142 0.000 0.980 186 N HN 0.270 nan 8.380 nan 0.000 0.486 187 L N 1.697 122.812 121.223 -0.179 0.000 2.259 187 L HA 0.403 4.744 4.340 0.001 0.000 0.288 187 L C -0.066 176.691 176.870 -0.188 0.000 1.051 187 L CA -0.339 54.386 54.840 -0.193 0.000 0.824 187 L CB 0.995 42.928 42.059 -0.211 0.000 1.206 187 L HN -0.199 nan 8.230 nan 0.000 0.429 188 L N 4.840 125.958 121.223 -0.176 0.000 2.334 188 L HA 0.573 4.914 4.340 0.001 0.000 0.277 188 L C -0.282 176.455 176.870 -0.221 0.000 1.075 188 L CA -0.464 54.265 54.840 -0.186 0.000 0.804 188 L CB 1.638 43.600 42.059 -0.162 0.000 1.174 188 L HN 0.486 nan 8.230 nan 0.000 0.438 189 L N 2.146 123.225 121.223 -0.240 0.000 2.401 189 L HA 0.414 4.754 4.340 0.001 0.000 0.266 189 L C -0.783 175.983 176.870 -0.174 0.000 0.991 189 L CA -0.653 54.031 54.840 -0.260 0.000 0.818 189 L CB 2.541 44.382 42.059 -0.364 0.000 1.321 189 L HN 0.527 nan 8.230 nan 0.000 0.413 190 D N 4.315 124.648 120.400 -0.113 0.000 2.317 190 D HA 0.201 4.842 4.640 0.001 0.000 0.234 190 D C -1.713 174.563 176.300 -0.040 0.000 1.112 190 D CA -1.737 52.222 54.000 -0.068 0.000 0.840 190 D CB 2.217 42.995 40.800 -0.036 0.000 1.078 190 D HN 0.221 nan 8.370 nan 0.000 0.486 191 P HA -0.164 nan 4.420 nan 0.000 0.216 191 P C 0.666 177.968 177.300 0.004 0.000 1.157 191 P CA 1.099 64.177 63.100 -0.036 0.000 0.880 191 P CB 0.548 32.226 31.700 -0.036 0.000 0.791 192 D N -1.110 119.297 120.400 0.012 0.000 2.183 192 D HA -0.068 4.572 4.640 0.001 0.000 0.203 192 D C 1.925 178.248 176.300 0.039 0.000 0.969 192 D CA 1.957 55.974 54.000 0.028 0.000 0.842 192 D CB -0.514 40.298 40.800 0.020 0.000 0.957 192 D HN 0.337 nan 8.370 nan 0.000 0.484 193 T N -3.546 111.028 114.554 0.033 0.000 2.985 193 T HA 0.506 4.857 4.350 0.001 0.000 0.254 193 T C 1.208 175.941 174.700 0.055 0.000 1.021 193 T CA 0.697 62.817 62.100 0.033 0.000 0.957 193 T CB 0.670 69.545 68.868 0.012 0.000 1.047 193 T HN 0.096 nan 8.240 nan 0.000 0.511 194 A N 0.214 123.087 122.820 0.088 0.000 2.952 194 A HA -0.092 4.228 4.320 0.001 0.000 0.252 194 A C 0.351 178.029 177.584 0.155 0.000 1.323 194 A CA 0.609 52.755 52.037 0.182 0.000 0.957 194 A CB -2.654 16.462 19.000 0.194 0.000 1.130 194 A HN 0.689 nan 8.150 nan 0.000 0.799 195 V N 0.395 120.343 119.914 0.057 0.000 2.508 195 V HA 0.440 4.561 4.120 0.001 0.000 0.281 195 V C 0.548 176.632 176.094 -0.016 0.000 1.041 195 V CA 0.751 63.062 62.300 0.018 0.000 1.016 195 V CB 1.406 33.218 31.823 -0.017 0.000 0.984 195 V HN 0.698 nan 8.190 nan 0.000 0.478 196 L N 6.772 127.990 121.223 -0.008 0.000 2.296 196 L HA 0.555 4.895 4.340 0.001 0.000 0.286 196 L C -0.207 176.629 176.870 -0.057 0.000 1.023 196 L CA -0.241 54.550 54.840 -0.080 0.000 0.812 196 L CB 0.829 42.845 42.059 -0.071 0.000 1.223 196 L HN 0.537 nan 8.230 nan 0.000 0.421 197 K N 5.698 126.050 120.400 -0.080 0.000 2.358 197 K HA 0.335 4.655 4.320 0.001 0.000 0.260 197 K C -1.011 175.557 176.600 -0.054 0.000 0.956 197 K CA -1.013 55.250 56.287 -0.040 0.000 0.834 197 K CB 2.180 34.663 32.500 -0.029 0.000 1.102 197 K HN 0.444 nan 8.250 nan 0.000 0.431 198 L N 4.257 125.462 121.223 -0.030 0.000 2.490 198 L HA 0.023 4.364 4.340 0.001 0.000 0.274 198 L C -0.081 176.819 176.870 0.050 0.000 1.201 198 L CA 0.333 55.135 54.840 -0.063 0.000 0.869 198 L CB -0.109 41.914 42.059 -0.060 0.000 1.123 198 L HN 0.911 nan 8.230 nan 0.000 0.484 199 C N 2.030 121.315 119.300 -0.024 0.000 3.307 199 C HA 0.731 5.191 4.460 0.001 0.000 0.350 199 C C -0.224 174.763 174.990 -0.004 0.000 1.549 199 C CA -0.723 58.346 59.018 0.086 0.000 1.396 199 C CB 1.178 28.934 27.740 0.027 0.000 1.970 199 C HN 0.969 nan 8.230 nan 0.000 0.441 200 D N -0.369 120.060 120.400 0.049 0.000 4.201 200 D HA -0.162 4.479 4.640 0.001 0.000 0.238 200 D C -0.739 175.397 176.300 -0.274 0.000 1.070 200 D CA 0.505 54.466 54.000 -0.065 0.000 1.208 200 D CB -0.962 39.781 40.800 -0.095 0.000 0.825 200 D HN 0.596 nan 8.370 nan 0.000 0.404 201 F N 0.877 120.732 119.950 -0.159 0.000 2.684 201 F HA 0.385 4.913 4.527 0.001 0.000 0.298 201 F C 2.191 177.863 175.800 -0.213 0.000 1.120 201 F CA 0.069 57.924 58.000 -0.241 0.000 1.332 201 F CB 0.811 39.728 39.000 -0.138 0.000 0.986 201 F HN 0.386 nan 8.300 nan 0.000 0.524 202 G N -0.280 108.452 108.800 -0.113 0.000 2.776 202 G HA2 -0.008 3.953 3.960 0.001 0.000 0.209 202 G HA3 -0.008 3.953 3.960 0.001 0.000 0.209 202 G C 0.884 175.753 174.900 -0.052 0.000 1.145 202 G CA 0.869 45.913 45.100 -0.093 0.000 0.791 202 G HN 0.366 nan 8.290 nan 0.000 0.530 203 S N -1.994 113.647 115.700 -0.098 0.000 3.088 203 S HA 0.641 5.111 4.470 0.001 0.000 0.249 203 S C 0.521 175.073 174.600 -0.080 0.000 0.877 203 S CA 0.157 58.321 58.200 -0.059 0.000 1.184 203 S CB 0.102 63.283 63.200 -0.032 0.000 1.170 203 S HN 0.522 nan 8.310 nan 0.000 0.603 204 A N 1.740 124.498 122.820 -0.104 0.000 2.313 204 A HA 0.761 5.081 4.320 0.001 0.000 0.261 204 A C 0.116 177.728 177.584 0.046 0.000 1.090 204 A CA -0.285 51.736 52.037 -0.027 0.000 0.807 204 A CB 0.631 19.683 19.000 0.086 0.000 1.055 204 A HN 0.549 nan 8.150 nan 0.000 0.492 205 K N 0.355 120.802 120.400 0.079 0.000 2.543 205 K HA 0.185 4.506 4.320 0.001 0.000 0.255 205 K C -1.057 175.587 176.600 0.074 0.000 0.934 205 K CA -0.594 55.732 56.287 0.065 0.000 0.810 205 K CB 1.435 33.972 32.500 0.061 0.000 1.315 205 K HN 0.695 nan 8.250 nan 0.000 0.433 206 Q N 4.702 124.532 119.800 0.050 0.000 2.286 206 Q HA 0.114 4.454 4.340 0.001 0.000 0.265 206 Q C -0.752 175.267 176.000 0.031 0.000 1.080 206 Q CA 0.180 56.012 55.803 0.048 0.000 0.906 206 Q CB 0.310 29.065 28.738 0.028 0.000 1.227 206 Q HN 0.581 nan 8.270 nan 0.000 0.409 207 L N 4.196 125.438 121.223 0.033 0.000 2.360 207 L HA 0.187 4.528 4.340 0.001 0.000 0.276 207 L C 0.012 176.872 176.870 -0.016 0.000 1.121 207 L CA -0.487 54.349 54.840 -0.006 0.000 0.845 207 L CB 1.016 43.068 42.059 -0.011 0.000 1.143 207 L HN 0.256 nan 8.230 nan 0.000 0.452 208 V N 4.955 124.848 119.914 -0.036 0.000 2.270 208 V HA 0.162 4.282 4.120 0.001 0.000 0.263 208 V C 0.426 176.492 176.094 -0.045 0.000 1.066 208 V CA -0.718 61.563 62.300 -0.030 0.000 0.857 208 V CB 0.721 32.528 31.823 -0.026 0.000 1.099 208 V HN 0.773 nan 8.190 nan 0.000 0.476 209 R N 3.426 123.904 120.500 -0.037 0.000 2.538 209 R HA 0.423 4.764 4.340 0.001 0.000 0.282 209 R C 1.068 177.347 176.300 -0.034 0.000 1.009 209 R CA 0.725 56.801 56.100 -0.040 0.000 1.063 209 R CB -0.002 30.282 30.300 -0.026 0.000 0.945 209 R HN 0.850 nan 8.270 nan 0.000 0.414 210 G N 1.192 109.969 108.800 -0.040 0.000 2.234 210 G HA2 -0.300 3.660 3.960 0.001 0.000 0.235 210 G HA3 -0.300 3.660 3.960 0.001 0.000 0.235 210 G C -0.194 174.683 174.900 -0.039 0.000 0.997 210 G CA 0.304 45.384 45.100 -0.032 0.000 0.623 210 G HN 0.707 nan 8.290 nan 0.000 0.514 211 E N 2.370 122.539 120.200 -0.052 0.000 2.156 211 E HA 0.615 4.966 4.350 0.001 0.000 0.279 211 E C -2.031 174.510 176.600 -0.097 0.000 0.965 211 E CA -2.449 53.916 56.400 -0.059 0.000 0.789 211 E CB 1.747 31.418 29.700 -0.049 0.000 1.098 211 E HN 0.277 nan 8.360 nan 0.000 0.397 212 P HA 0.346 nan 4.420 nan 0.000 0.278 212 P C -0.808 176.405 177.300 -0.145 0.000 1.258 212 P CA -0.522 62.501 63.100 -0.129 0.000 0.811 212 P CB 1.205 32.866 31.700 -0.066 0.000 1.063 213 N N -1.164 117.412 118.700 -0.205 0.000 2.831 213 N HA 0.282 5.022 4.740 0.001 0.000 0.276 213 N C -0.912 174.633 175.510 0.059 0.000 1.416 213 N CA -0.692 52.291 53.050 -0.112 0.000 0.799 213 N CB 1.385 39.744 38.487 -0.214 0.000 1.554 213 N HN 0.055 nan 8.380 nan 0.000 0.541 214 V N 1.331 121.322 119.914 0.128 0.000 2.740 214 V HA 0.108 4.228 4.120 0.001 0.000 0.303 214 V C 0.992 177.239 176.094 0.254 0.000 1.054 214 V CA 0.061 62.453 62.300 0.153 0.000 1.106 214 V CB 0.833 32.717 31.823 0.102 0.000 0.957 214 V HN 0.828 nan 8.190 nan 0.000 0.486 218 C N 0.279 119.598 119.300 0.032 0.000 0.168 218 C HA -0.022 4.439 4.460 0.001 0.000 0.017 218 C C 0.725 175.765 174.990 0.083 0.000 0.171 218 C CA 0.431 59.493 59.018 0.073 0.000 0.499 218 C CB -1.621 26.176 27.740 0.095 0.000 3.212 218 C HN 1.212 nan 8.230 nan 0.000 1.118 219 S N 2.373 118.159 115.700 0.142 0.000 2.549 219 S HA 0.235 4.706 4.470 0.001 0.000 0.279 219 S C 1.207 175.898 174.600 0.151 0.000 1.321 219 S CA 0.365 58.652 58.200 0.145 0.000 1.054 219 S CB 0.901 64.245 63.200 0.241 0.000 0.899 219 S HN 0.792 nan 8.310 nan 0.000 0.497 220 R N 3.158 123.668 120.500 0.017 0.000 2.112 220 R HA -0.173 4.168 4.340 0.001 0.000 0.242 220 R C 1.363 177.744 176.300 0.136 0.000 1.137 220 R CA 2.078 58.200 56.100 0.037 0.000 0.944 220 R CB -0.479 29.816 30.300 -0.008 0.000 0.857 220 R HN 0.866 nan 8.270 nan 0.000 0.435 221 Y N -1.527 118.711 120.300 -0.104 0.000 2.333 221 Y HA -0.232 4.319 4.550 0.001 0.000 0.290 221 Y C 1.274 176.969 175.900 -0.342 0.000 1.144 221 Y CA 0.449 58.355 58.100 -0.324 0.000 1.228 221 Y CB 0.084 38.124 38.460 -0.700 0.000 0.985 221 Y HN 0.229 nan 8.280 nan 0.000 0.542 222 Y N -0.780 119.747 120.300 0.378 0.000 2.467 222 Y HA 0.172 4.722 4.550 0.000 0.000 0.250 222 Y C 0.984 177.132 175.900 0.413 0.000 1.155 222 Y CA -0.677 57.651 58.100 0.379 0.000 1.249 222 Y CB 0.115 38.716 38.460 0.236 0.000 1.146 222 Y HN -0.184 nan 8.280 nan 0.000 0.524 223 R N 1.934 122.632 120.500 0.329 0.000 2.401 223 R HA 0.473 4.814 4.340 0.001 0.000 0.299 223 R C 0.092 176.306 176.300 -0.144 0.000 1.064 223 R CA -0.084 56.078 56.100 0.105 0.000 1.000 223 R CB 0.371 30.682 30.300 0.020 0.000 0.973 223 R HN 0.184 nan 8.270 nan 0.000 0.438 224 A N 6.481 129.061 122.820 -0.401 0.000 2.386 224 A HA 0.265 4.586 4.320 0.001 0.000 0.248 224 A C -1.569 175.542 177.584 -0.788 0.000 1.082 224 A CA -1.419 49.957 52.037 -1.102 0.000 0.789 224 A CB 0.238 18.861 19.000 -0.628 0.000 1.025 224 A HN 0.755 nan 8.150 nan 0.000 0.490 225 P HA -0.232 nan 4.420 nan 0.000 0.215 225 P C 1.102 178.319 177.300 -0.139 0.000 1.157 225 P CA 1.744 64.570 63.100 -0.457 0.000 0.868 225 P CB -0.042 31.462 31.700 -0.327 0.000 0.788 226 E N 1.007 121.120 120.200 -0.145 0.000 2.118 226 E HA -0.176 4.175 4.350 0.001 0.000 0.195 226 E C 2.248 178.838 176.600 -0.017 0.000 0.992 226 E CA 1.126 57.512 56.400 -0.023 0.000 0.804 226 E CB -1.491 28.181 29.700 -0.047 0.000 0.741 226 E HN 0.290 nan 8.360 nan 0.000 0.458 227 L N 0.398 121.527 121.223 -0.156 0.000 2.042 227 L HA -0.140 4.200 4.340 0.001 0.000 0.210 227 L C 2.850 179.668 176.870 -0.087 0.000 1.076 227 L CA 1.222 55.965 54.840 -0.161 0.000 0.749 227 L CB -0.450 41.457 42.059 -0.253 0.000 0.893 227 L HN 0.060 nan 8.230 nan 0.000 0.432 228 I N -1.407 119.079 120.570 -0.139 0.000 2.676 228 I HA -0.240 3.930 4.170 0.001 0.000 0.259 228 I C 1.927 177.937 176.117 -0.179 0.000 1.194 228 I CA 1.015 62.210 61.300 -0.174 0.000 1.473 228 I CB -0.083 37.734 38.000 -0.305 0.000 1.096 228 I HN 0.085 nan 8.210 nan 0.000 0.443 229 F N 0.681 120.545 119.950 -0.143 0.000 2.748 229 F HA 0.114 4.641 4.527 0.001 0.000 0.299 229 F C 1.936 177.748 175.800 0.019 0.000 1.154 229 F CA 0.969 58.917 58.000 -0.087 0.000 1.446 229 F CB 0.032 38.943 39.000 -0.149 0.000 1.112 229 F HN 0.188 nan 8.300 nan 0.000 0.584 230 G N -0.292 108.601 108.800 0.156 0.000 2.176 230 G HA2 -0.157 3.803 3.960 0.001 0.000 0.232 230 G HA3 -0.157 3.803 3.960 0.001 0.000 0.232 230 G C 0.535 175.518 174.900 0.138 0.000 0.986 230 G CA -0.201 44.980 45.100 0.134 0.000 0.643 230 G HN 0.591 nan 8.290 nan 0.000 0.522 231 A N 0.180 123.090 122.820 0.150 0.000 2.547 231 A HA 0.571 4.892 4.320 0.001 0.000 0.233 231 A C 1.443 179.180 177.584 0.254 0.000 1.067 231 A CA 2.033 54.169 52.037 0.165 0.000 0.763 231 A CB 0.186 19.278 19.000 0.154 0.000 1.007 231 A HN 1.685 nan 8.150 nan 0.000 0.506 232 T N -2.596 112.075 114.554 0.196 0.000 3.186 232 T HA 0.164 4.514 4.350 0.001 0.000 0.292 232 T C 0.002 174.626 174.700 -0.127 0.000 0.915 232 T CA 0.485 62.649 62.100 0.107 0.000 0.902 232 T CB -0.144 68.754 68.868 0.050 0.000 1.192 232 T HN 0.694 nan 8.240 nan 0.000 0.563 233 D N 1.169 121.553 120.400 -0.027 0.000 2.427 233 D HA 0.145 4.785 4.640 0.001 0.000 0.224 233 D C 0.448 176.717 176.300 -0.052 0.000 1.157 233 D CA -0.826 53.129 54.000 -0.076 0.000 0.828 233 D CB -0.811 39.981 40.800 -0.013 0.000 0.974 233 D HN 0.658 nan 8.370 nan 0.000 0.498 234 Y N -0.037 120.264 120.300 0.002 0.000 2.260 234 Y HA 0.550 5.101 4.550 0.002 0.000 0.339 234 Y C 0.915 176.813 175.900 -0.004 0.000 1.317 234 Y CA -0.756 57.344 58.100 -0.000 0.000 1.514 234 Y CB 0.016 38.477 38.460 0.003 0.000 1.382 234 Y HN -0.028 nan 8.280 nan 0.000 0.581 235 T N -3.698 111.015 114.554 0.266 0.000 2.676 235 T HA 0.334 4.685 4.350 0.001 0.000 0.269 235 T C 0.536 175.311 174.700 0.125 0.000 0.952 235 T CA -0.452 61.721 62.100 0.123 0.000 1.040 235 T CB 0.893 69.792 68.868 0.052 0.000 1.352 235 T HN 0.555 nan 8.240 nan 0.000 0.554 236 S N 0.640 116.314 115.700 -0.042 0.000 2.561 236 S HA 0.004 4.474 4.470 0.001 0.000 0.225 236 S C 2.159 176.708 174.600 -0.086 0.000 0.977 236 S CA 0.775 58.838 58.200 -0.228 0.000 0.926 236 S CB -0.754 61.955 63.200 -0.820 0.000 0.769 236 S HN 0.796 nan 8.310 nan 0.000 0.533 237 S N 2.663 118.379 115.700 0.028 0.000 2.419 237 S HA -0.171 4.300 4.470 0.001 0.000 0.235 237 S C 1.878 176.584 174.600 0.178 0.000 1.019 237 S CA 1.240 59.509 58.200 0.115 0.000 0.982 237 S CB -1.029 62.241 63.200 0.116 0.000 0.789 237 S HN 0.790 nan 8.310 nan 0.000 0.490 238 I N 0.329 120.977 120.570 0.131 0.000 2.335 238 I HA -0.173 3.998 4.170 0.001 0.000 0.251 238 I C 1.719 177.976 176.117 0.233 0.000 1.129 238 I CA 1.884 63.258 61.300 0.122 0.000 1.402 238 I CB -0.528 37.440 38.000 -0.053 0.000 1.069 238 I HN -0.027 nan 8.210 nan 0.000 0.424 239 D N 1.390 121.940 120.400 0.250 0.000 2.103 239 D HA -0.088 4.553 4.640 0.001 0.000 0.199 239 D C 2.525 179.008 176.300 0.304 0.000 0.978 239 D CA 1.521 55.697 54.000 0.294 0.000 0.829 239 D CB -0.283 40.769 40.800 0.420 0.000 0.981 239 D HN 0.299 nan 8.370 nan 0.000 0.464 240 V N 1.186 121.309 119.914 0.348 0.000 2.324 240 V HA -0.231 3.890 4.120 0.001 0.000 0.250 240 V C 2.199 178.491 176.094 0.330 0.000 1.060 240 V CA 1.474 63.986 62.300 0.354 0.000 1.042 240 V CB -0.564 31.438 31.823 0.298 0.000 0.650 240 V HN 0.426 nan 8.190 nan 0.000 0.450 241 W N 0.983 122.387 121.300 0.174 0.000 2.363 241 W HA -0.190 4.471 4.660 0.001 0.000 0.296 241 W C 2.437 179.084 176.519 0.213 0.000 1.212 241 W CA 1.923 59.372 57.345 0.174 0.000 1.260 241 W CB -0.407 29.133 29.460 0.134 0.000 1.131 241 W HN 0.338 nan 8.180 nan 0.000 0.530 242 S N 0.924 116.891 115.700 0.445 0.000 2.382 242 S HA -0.135 4.336 4.470 0.001 0.000 0.228 242 S C 2.135 176.845 174.600 0.183 0.000 1.027 242 S CA 1.622 60.040 58.200 0.364 0.000 0.991 242 S CB -0.670 62.696 63.200 0.277 0.000 0.823 242 S HN 0.357 nan 8.310 nan 0.000 0.469 243 A N 1.772 124.670 122.820 0.130 0.000 1.841 243 A HA 0.111 4.431 4.320 0.001 0.000 0.214 243 A C 2.396 180.009 177.584 0.050 0.000 1.195 243 A CA 1.744 53.800 52.037 0.031 0.000 0.611 243 A CB -1.711 17.309 19.000 0.033 0.000 0.835 243 A HN 0.493 nan 8.150 nan 0.000 0.443 244 G N -0.450 108.392 108.800 0.070 0.000 2.703 244 G HA2 -0.436 3.525 3.960 0.001 0.000 0.222 244 G HA3 -0.436 3.525 3.960 0.001 0.000 0.222 244 G C 1.646 176.506 174.900 -0.066 0.000 1.183 244 G CA 1.591 46.656 45.100 -0.058 0.000 0.775 244 G HN 0.553 nan 8.290 nan 0.000 0.615 245 C N -0.238 119.031 119.300 -0.052 0.000 2.401 245 C HA -0.041 4.419 4.460 0.001 0.000 0.276 245 C C 3.126 178.236 174.990 0.201 0.000 1.233 245 C CA 0.892 59.959 59.018 0.082 0.000 1.753 245 C CB -1.144 26.786 27.740 0.316 0.000 2.029 245 C HN 0.341 nan 8.230 nan 0.000 0.478 246 V N 0.882 120.914 119.914 0.196 0.000 2.220 246 V HA -0.234 3.887 4.120 0.001 0.000 0.246 246 V C 2.380 178.512 176.094 0.063 0.000 1.049 246 V CA 2.103 64.469 62.300 0.110 0.000 1.003 246 V CB -1.116 30.700 31.823 -0.012 0.000 0.634 246 V HN 0.476 nan 8.190 nan 0.000 0.444 247 L N 1.245 122.480 121.223 0.021 0.000 1.991 247 L HA -0.262 4.079 4.340 0.001 0.000 0.221 247 L C 2.417 179.282 176.870 -0.009 0.000 1.079 247 L CA 2.789 57.624 54.840 -0.008 0.000 0.778 247 L CB -1.258 40.772 42.059 -0.049 0.000 0.893 247 L HN 0.280 nan 8.230 nan 0.000 0.437 248 A N -0.972 121.857 122.820 0.015 0.000 2.019 248 A HA -0.232 4.089 4.320 0.001 0.000 0.219 248 A C 2.215 179.857 177.584 0.097 0.000 1.164 248 A CA 1.591 53.697 52.037 0.115 0.000 0.644 248 A CB -0.702 18.358 19.000 0.100 0.000 0.805 248 A HN 0.753 nan 8.150 nan 0.000 0.449 249 E N -0.121 120.120 120.200 0.068 0.000 2.230 249 E HA -0.011 4.339 4.350 0.001 0.000 0.192 249 E C 1.683 178.335 176.600 0.087 0.000 0.987 249 E CA 0.552 57.000 56.400 0.080 0.000 0.841 249 E CB -0.303 29.487 29.700 0.149 0.000 0.783 249 E HN 0.562 nan 8.360 nan 0.000 0.481 250 L N 0.479 121.750 121.223 0.080 0.000 2.156 250 L HA -0.067 4.274 4.340 0.001 0.000 0.208 250 L C 2.379 179.279 176.870 0.050 0.000 1.095 250 L CA 0.711 55.592 54.840 0.069 0.000 0.770 250 L CB -0.241 41.867 42.059 0.082 0.000 0.914 250 L HN 0.281 nan 8.230 nan 0.000 0.439 251 L N -0.850 120.401 121.223 0.046 0.000 2.131 251 L HA -0.146 4.194 4.340 0.001 0.000 0.206 251 L C 2.265 179.200 176.870 0.109 0.000 1.087 251 L CA 0.936 55.798 54.840 0.038 0.000 0.767 251 L CB -0.190 41.836 42.059 -0.056 0.000 0.917 251 L HN 0.256 nan 8.230 nan 0.000 0.441 252 L N -0.772 120.537 121.223 0.142 0.000 2.375 252 L HA 0.153 4.494 4.340 0.001 0.000 0.215 252 L C 1.417 178.328 176.870 0.068 0.000 1.108 252 L CA 0.643 55.556 54.840 0.121 0.000 0.830 252 L CB -0.170 41.934 42.059 0.074 0.000 0.959 252 L HN 0.467 nan 8.230 nan 0.000 0.457 253 G N 0.761 109.600 108.800 0.064 0.000 2.137 253 G HA2 -0.252 3.708 3.960 0.001 0.000 0.237 253 G HA3 -0.252 3.708 3.960 0.001 0.000 0.237 253 G C 0.005 174.931 174.900 0.045 0.000 1.002 253 G CA 0.470 45.606 45.100 0.059 0.000 0.702 253 G HN 0.524 nan 8.290 nan 0.000 0.515 254 Q N -2.511 117.310 119.800 0.034 0.000 2.666 254 Q HA 0.538 4.878 4.340 0.001 0.000 0.276 254 Q C -3.411 172.577 176.000 -0.020 0.000 0.952 254 Q CA -1.991 53.822 55.803 0.017 0.000 0.850 254 Q CB 0.598 29.330 28.738 -0.010 0.000 1.512 254 Q HN 0.076 nan 8.270 nan 0.000 0.395 255 P HA 0.009 nan 4.420 nan 0.000 0.264 255 P C 0.113 177.255 177.300 -0.264 0.000 1.183 255 P CA 0.094 63.111 63.100 -0.138 0.000 0.763 255 P CB 0.446 31.958 31.700 -0.313 0.000 0.807 256 I N 2.993 123.345 120.570 -0.362 0.000 2.394 256 I HA -0.060 4.111 4.170 0.001 0.000 0.251 256 I C 0.087 175.812 176.117 -0.653 0.000 1.136 256 I CA 1.508 62.434 61.300 -0.622 0.000 1.425 256 I CB 0.064 37.506 38.000 -0.931 0.000 1.079 256 I HN 0.101 nan 8.210 nan 0.000 0.425 257 F N 2.696 122.523 119.950 -0.205 0.000 2.564 257 F HA 0.449 4.977 4.527 0.002 0.000 0.361 257 F C -2.420 173.157 175.800 -0.371 0.000 1.161 257 F CA -2.959 54.928 58.000 -0.188 0.000 1.198 257 F CB 0.522 39.505 39.000 -0.030 0.000 1.424 257 F HN -0.023 nan 8.300 nan 0.000 0.517 258 P HA 0.244 nan 4.420 nan 0.000 0.212 258 P C 0.421 177.590 177.300 -0.218 0.000 1.860 258 P CA 0.002 62.649 63.100 -0.755 0.000 1.135 258 P CB 0.977 32.252 31.700 -0.708 0.000 1.801 259 G N 2.519 111.336 108.800 0.028 0.000 2.544 259 G HA2 0.109 4.070 3.960 0.001 0.000 0.242 259 G HA3 0.109 4.070 3.960 0.001 0.000 0.242 259 G C 0.579 175.582 174.900 0.171 0.000 1.247 259 G CA -0.369 44.791 45.100 0.101 0.000 0.840 259 G HN 0.352 nan 8.290 nan 0.000 0.578 260 D N -1.779 118.679 120.400 0.097 0.000 2.340 260 D HA 0.144 4.785 4.640 0.001 0.000 0.220 260 D C 0.913 177.254 176.300 0.068 0.000 1.039 260 D CA 0.422 54.477 54.000 0.092 0.000 0.866 260 D CB 0.222 41.057 40.800 0.059 0.000 0.913 260 D HN 0.494 nan 8.370 nan 0.000 0.523 261 S N -3.329 112.409 115.700 0.063 0.000 2.636 261 S HA 0.496 4.967 4.470 0.001 0.000 0.266 261 S C 1.241 175.860 174.600 0.031 0.000 1.147 261 S CA -0.669 57.554 58.200 0.038 0.000 0.815 261 S CB 0.802 64.015 63.200 0.023 0.000 1.119 261 S HN -0.007 nan 8.310 nan 0.000 0.470 262 G N 0.271 109.080 108.800 0.015 0.000 2.503 262 G HA2 -0.124 3.837 3.960 0.001 0.000 0.221 262 G HA3 -0.124 3.837 3.960 0.001 0.000 0.221 262 G C 1.021 175.921 174.900 -0.000 0.000 1.131 262 G CA 1.489 46.591 45.100 0.004 0.000 0.756 262 G HN 0.851 nan 8.290 nan 0.000 0.572 263 V N 0.244 120.172 119.914 0.024 0.000 2.949 263 V HA 0.016 4.136 4.120 0.001 0.000 0.245 263 V C 2.214 178.325 176.094 0.028 0.000 1.086 263 V CA 1.382 63.725 62.300 0.072 0.000 1.097 263 V CB 0.391 32.286 31.823 0.120 0.000 0.762 263 V HN 0.373 nan 8.190 nan 0.000 0.470 264 D N 0.120 120.533 120.400 0.022 0.000 2.218 264 D HA -0.226 4.415 4.640 0.001 0.000 0.204 264 D C 2.053 178.344 176.300 -0.015 0.000 0.976 264 D CA 1.088 55.095 54.000 0.012 0.000 0.853 264 D CB 0.073 40.889 40.800 0.027 0.000 0.939 264 D HN 0.353 nan 8.370 nan 0.000 0.481 265 Q N -0.056 119.735 119.800 -0.016 0.000 2.077 265 Q HA -0.148 4.192 4.340 0.001 0.000 0.206 265 Q C 1.952 177.883 176.000 -0.115 0.000 0.989 265 Q CA 1.276 57.064 55.803 -0.025 0.000 0.853 265 Q CB -0.699 28.031 28.738 -0.014 0.000 0.907 265 Q HN 0.423 nan 8.270 nan 0.000 0.418 266 L N -0.688 120.407 121.223 -0.213 0.000 2.217 266 L HA -0.025 4.316 4.340 0.001 0.000 0.211 266 L C 1.912 178.630 176.870 -0.253 0.000 1.107 266 L CA 1.145 55.782 54.840 -0.339 0.000 0.783 266 L CB -0.361 41.310 42.059 -0.645 0.000 0.919 266 L HN 0.144 nan 8.230 nan 0.000 0.442 267 V N -0.342 119.476 119.914 -0.160 0.000 2.427 267 V HA -0.190 3.930 4.120 0.001 0.000 0.248 267 V C 2.576 178.635 176.094 -0.058 0.000 1.051 267 V CA 1.606 63.858 62.300 -0.080 0.000 1.048 267 V CB -0.635 31.172 31.823 -0.026 0.000 0.666 267 V HN 0.438 nan 8.190 nan 0.000 0.456 268 E N 0.080 120.250 120.200 -0.050 0.000 2.072 268 E HA -0.124 4.227 4.350 0.001 0.000 0.191 268 E C 2.186 178.793 176.600 0.011 0.000 0.985 268 E CA 1.200 57.604 56.400 0.008 0.000 0.801 268 E CB -0.276 29.456 29.700 0.054 0.000 0.750 268 E HN 0.561 nan 8.360 nan 0.000 0.452 269 I N 1.107 121.546 120.570 -0.218 0.000 2.127 269 I HA -0.276 3.894 4.170 0.001 0.000 0.241 269 I C 2.554 178.575 176.117 -0.161 0.000 1.075 269 I CA 0.964 61.935 61.300 -0.549 0.000 1.334 269 I CB -0.283 37.401 38.000 -0.527 0.000 1.040 269 I HN 0.014 nan 8.210 nan 0.000 0.405 270 I N 1.113 121.646 120.570 -0.061 0.000 2.185 270 I HA -0.345 3.826 4.170 0.001 0.000 0.246 270 I C 2.324 178.444 176.117 0.006 0.000 1.088 270 I CA 1.723 63.048 61.300 0.042 0.000 1.347 270 I CB -0.305 37.712 38.000 0.029 0.000 1.041 270 I HN 0.317 nan 8.210 nan 0.000 0.415 271 K N -0.133 120.242 120.400 -0.043 0.000 2.589 271 K HA 0.020 4.341 4.320 0.001 0.000 0.192 271 K C 1.064 177.529 176.600 -0.225 0.000 1.029 271 K CA 0.650 56.862 56.287 -0.125 0.000 1.031 271 K CB 0.185 32.604 32.500 -0.135 0.000 0.821 271 K HN 0.217 nan 8.250 nan 0.000 0.502 272 V N 0.018 119.865 119.914 -0.112 0.000 3.473 272 V HA 0.075 4.196 4.120 0.001 0.000 0.253 272 V C 1.316 177.286 176.094 -0.207 0.000 1.340 272 V CA 0.110 62.314 62.300 -0.160 0.000 1.103 272 V CB 0.192 32.002 31.823 -0.022 0.000 0.881 272 V HN 0.195 nan 8.190 nan 0.000 0.451 273 L N -0.228 120.928 121.223 -0.112 0.000 2.672 273 L HA 0.682 5.022 4.340 0.001 0.000 0.236 273 L C 1.262 178.186 176.870 0.090 0.000 1.092 273 L CA 0.995 55.775 54.840 -0.101 0.000 0.887 273 L CB 0.540 42.459 42.059 -0.233 0.000 1.168 273 L HN 0.457 nan 8.230 nan 0.000 0.502 274 G N -0.072 108.793 108.800 0.108 0.000 2.508 274 G HA2 -0.217 3.743 3.960 0.001 0.000 0.220 274 G HA3 -0.217 3.743 3.960 0.001 0.000 0.220 274 G C -0.295 174.734 174.900 0.215 0.000 1.287 274 G CA -0.346 44.837 45.100 0.138 0.000 0.916 274 G HN -0.024 nan 8.290 nan 0.000 0.574 275 T N 4.090 118.738 114.554 0.158 0.000 2.909 275 T HA 0.648 4.998 4.350 0.001 0.000 0.286 275 T C -2.158 172.523 174.700 -0.032 0.000 1.002 275 T CA -0.344 61.822 62.100 0.111 0.000 1.074 275 T CB 1.863 70.790 68.868 0.099 0.000 0.984 275 T HN 0.641 nan 8.240 nan 0.000 0.495 276 P HA 0.267 nan 4.420 nan 0.000 0.279 276 P C -0.383 176.781 177.300 -0.227 0.000 1.239 276 P CA -0.392 62.343 63.100 -0.608 0.000 0.789 276 P CB 0.666 31.792 31.700 -0.957 0.000 0.933 277 T N -0.814 113.647 114.554 -0.154 0.000 2.949 277 T HA 0.373 4.723 4.350 0.001 0.000 0.287 277 T C 1.267 175.918 174.700 -0.083 0.000 1.034 277 T CA -0.895 61.159 62.100 -0.078 0.000 1.018 277 T CB 1.643 70.496 68.868 -0.025 0.000 1.135 277 T HN 0.369 nan 8.240 nan 0.000 0.532 278 R N 1.025 121.490 120.500 -0.058 0.000 2.487 278 R HA -0.280 4.060 4.340 0.001 0.000 0.192 278 R C 2.257 178.520 176.300 -0.062 0.000 0.995 278 R CA 2.826 58.893 56.100 -0.054 0.000 0.645 278 R CB -0.814 29.467 30.300 -0.031 0.000 0.840 278 R HN 0.959 nan 8.270 nan 0.000 0.351 279 E N 0.737 120.914 120.200 -0.038 0.000 2.396 279 E HA -0.239 4.111 4.350 0.001 0.000 0.200 279 E C 1.692 178.268 176.600 -0.040 0.000 1.023 279 E CA 1.453 57.835 56.400 -0.030 0.000 0.857 279 E CB -0.243 29.454 29.700 -0.006 0.000 0.775 279 E HN 0.644 nan 8.360 nan 0.000 0.525 280 Q N 0.423 120.185 119.800 -0.064 0.000 2.036 280 Q HA 0.061 4.402 4.340 0.001 0.000 0.195 280 Q C 2.534 178.420 176.000 -0.190 0.000 0.971 280 Q CA 1.164 56.914 55.803 -0.088 0.000 0.826 280 Q CB -0.060 28.610 28.738 -0.113 0.000 0.896 280 Q HN 0.306 nan 8.270 nan 0.000 0.449 281 I N 0.647 121.059 120.570 -0.264 0.000 2.286 281 I HA -0.260 3.911 4.170 0.001 0.000 0.248 281 I C 2.617 178.579 176.117 -0.258 0.000 1.115 281 I CA 0.900 61.968 61.300 -0.387 0.000 1.392 281 I CB -0.332 37.447 38.000 -0.369 0.000 1.065 281 I HN 0.165 nan 8.210 nan 0.000 0.418 282 R N 1.286 121.696 120.500 -0.151 0.000 2.094 282 R HA -0.270 4.071 4.340 0.001 0.000 0.239 282 R C 2.195 178.446 176.300 -0.081 0.000 1.137 282 R CA 2.168 58.211 56.100 -0.094 0.000 0.943 282 R CB -0.174 30.091 30.300 -0.058 0.000 0.850 282 R HN 0.222 nan 8.270 nan 0.000 0.433 283 E N -0.156 120.000 120.200 -0.073 0.000 2.268 283 E HA -0.105 4.245 4.350 0.001 0.000 0.195 283 E C 1.857 178.430 176.600 -0.045 0.000 0.995 283 E CA 1.220 57.597 56.400 -0.038 0.000 0.836 283 E CB 0.090 29.783 29.700 -0.011 0.000 0.763 283 E HN 0.397 nan 8.360 nan 0.000 0.491 284 M N -0.632 118.905 119.600 -0.105 0.000 2.388 284 M HA 0.064 4.545 4.480 0.001 0.000 0.265 284 M C 0.112 176.369 176.300 -0.071 0.000 1.088 284 M CA 0.453 55.686 55.300 -0.112 0.000 1.134 284 M CB 0.203 32.654 32.600 -0.248 0.000 1.384 284 M HN -0.018 nan 8.290 nan 0.000 0.447 285 N N 0.041 118.689 118.700 -0.086 0.000 5.647 285 N HA 0.129 4.869 4.740 0.001 0.000 0.142 285 N C -3.077 172.408 175.510 -0.042 0.000 0.992 285 N CA -0.843 52.187 53.050 -0.034 0.000 1.197 285 N CB 0.967 39.458 38.487 0.005 0.000 1.481 285 N HN -0.214 nan 8.380 nan 0.000 1.014 291 F N 1.691 121.751 119.950 0.183 0.000 2.173 291 F HA 0.539 5.066 4.527 0.000 0.000 0.280 291 F C -0.149 175.778 175.800 0.211 0.000 1.175 291 F CA 0.606 58.721 58.000 0.191 0.000 1.166 291 F CB 0.762 39.904 39.000 0.237 0.000 1.589 291 F HN 0.042 nan 8.300 nan 0.000 0.513 292 K N 1.818 122.632 120.400 0.690 0.000 2.709 292 K HA 0.183 4.503 4.320 0.001 0.000 0.288 292 K C -1.757 175.122 176.600 0.464 0.000 1.362 292 K CA -0.133 56.365 56.287 0.352 0.000 1.002 292 K CB 0.235 32.794 32.500 0.098 0.000 1.407 292 K HN 0.443 nan 8.250 nan 0.000 0.526 293 F N 0.079 120.151 119.950 0.204 0.000 2.661 293 F HA 0.859 5.386 4.527 0.000 0.000 0.347 293 F C -2.135 173.698 175.800 0.056 0.000 1.086 293 F CA -2.133 55.939 58.000 0.119 0.000 1.016 293 F CB -0.191 38.839 39.000 0.050 0.000 1.368 293 F HN 0.059 nan 8.300 nan 0.000 0.505 294 P HA 0.334 nan 4.420 nan 0.000 0.287 294 P C -1.771 175.552 177.300 0.040 0.000 1.290 294 P CA -0.698 62.422 63.100 0.034 0.000 0.889 294 P CB 1.604 33.340 31.700 0.059 0.000 1.190 295 Q N 0.912 120.709 119.800 -0.004 0.000 2.243 295 Q HA 0.525 4.866 4.340 0.001 0.000 0.252 295 Q C -0.728 175.290 176.000 0.030 0.000 0.909 295 Q CA -0.241 55.565 55.803 0.005 0.000 0.922 295 Q CB 0.761 29.484 28.738 -0.026 0.000 1.215 295 Q HN 0.464 nan 8.270 nan 0.000 0.427 296 I N 1.840 122.439 120.570 0.047 0.000 2.913 296 I HA 0.344 4.515 4.170 0.001 0.000 0.302 296 I C -0.346 175.800 176.117 0.049 0.000 1.246 296 I CA -0.872 60.453 61.300 0.041 0.000 1.010 296 I CB 2.381 40.402 38.000 0.035 0.000 1.259 296 I HN 0.264 nan 8.210 nan 0.000 0.434 297 K N 2.314 122.742 120.400 0.046 0.000 2.144 297 K HA 0.585 4.905 4.320 0.001 0.000 0.270 297 K C -0.179 176.464 176.600 0.071 0.000 1.005 297 K CA -0.612 55.710 56.287 0.058 0.000 0.932 297 K CB 1.544 34.078 32.500 0.056 0.000 1.021 297 K HN 0.697 nan 8.250 nan 0.000 0.462 298 A N 3.576 126.435 122.820 0.065 0.000 2.541 298 A HA -0.015 4.306 4.320 0.001 0.000 0.293 298 A C -0.178 177.426 177.584 0.033 0.000 1.307 298 A CA 0.104 52.169 52.037 0.047 0.000 0.978 298 A CB -0.759 18.270 19.000 0.050 0.000 1.111 298 A HN 0.673 nan 8.150 nan 0.000 0.535 299 H N 4.353 123.340 119.070 -0.138 0.000 3.138 299 H HA 0.041 4.596 4.556 -0.001 0.000 0.275 299 H C -1.797 173.380 175.328 -0.252 0.000 0.997 299 H CA -1.103 54.838 56.048 -0.178 0.000 1.460 299 H CB 0.530 30.163 29.762 -0.214 0.000 1.524 299 H HN 0.508 nan 8.280 nan 0.000 0.532 300 P HA -0.185 nan 4.420 nan 0.000 0.265 300 P C 0.252 177.485 177.300 -0.112 0.000 1.187 300 P CA 0.425 63.455 63.100 -0.116 0.000 0.766 300 P CB 0.731 32.387 31.700 -0.073 0.000 0.820 301 W N 1.137 122.458 121.300 0.034 0.000 2.418 301 W HA -0.102 4.557 4.660 -0.000 0.000 0.319 301 W C 2.392 178.994 176.519 0.140 0.000 1.183 301 W CA 1.606 59.001 57.345 0.084 0.000 1.327 301 W CB -1.178 28.350 29.460 0.114 0.000 1.163 301 W HN 0.237 nan 8.180 nan 0.000 0.479 302 T N 1.198 115.989 114.554 0.395 0.000 3.736 302 T HA -0.159 4.192 4.350 0.001 0.000 0.263 302 T C 0.891 175.721 174.700 0.216 0.000 1.195 302 T CA 1.543 63.806 62.100 0.273 0.000 0.986 302 T CB -0.858 68.105 68.868 0.158 0.000 0.990 302 T HN 0.240 nan 8.240 nan 0.000 0.582 303 K N -2.390 118.138 120.400 0.215 0.000 2.570 303 K HA 0.244 4.565 4.320 0.001 0.000 0.201 303 K C 1.181 177.789 176.600 0.015 0.000 1.730 303 K CA 0.159 56.502 56.287 0.093 0.000 1.034 303 K CB -0.512 31.981 32.500 -0.013 0.000 1.471 303 K HN 0.147 nan 8.250 nan 0.000 0.608 304 V N 1.503 121.371 119.914 -0.077 0.000 2.867 304 V HA 0.003 4.123 4.120 0.001 0.000 0.260 304 V C 0.779 176.588 176.094 -0.474 0.000 1.099 304 V CA 1.617 63.701 62.300 -0.360 0.000 1.122 304 V CB -0.862 30.565 31.823 -0.660 0.000 0.708 304 V HN 0.220 nan 8.190 nan 0.000 0.490 305 F N -0.998 118.979 119.950 0.045 0.000 2.725 305 F HA 0.530 5.056 4.527 -0.001 0.000 0.215 305 F C 1.051 176.859 175.800 0.014 0.000 1.181 305 F CA -0.977 57.037 58.000 0.024 0.000 0.982 305 F CB 0.004 39.019 39.000 0.026 0.000 2.121 305 F HN -0.326 nan 8.300 nan 0.000 0.589 306 R N -0.011 120.650 120.500 0.268 0.000 2.873 306 R HA 0.325 4.665 4.340 0.001 0.000 0.264 306 R C -1.966 174.397 176.300 0.105 0.000 1.026 306 R CA -1.618 54.563 56.100 0.134 0.000 1.002 306 R CB 1.238 31.596 30.300 0.097 0.000 1.174 306 R HN 0.118 nan 8.270 nan 0.000 0.488 307 P HA -0.167 nan 4.420 nan 0.000 0.215 307 P C 0.876 178.196 177.300 0.034 0.000 1.157 307 P CA 1.286 64.414 63.100 0.048 0.000 0.874 307 P CB 0.234 31.954 31.700 0.034 0.000 0.790 308 R N -0.557 119.960 120.500 0.028 0.000 2.323 308 R HA 0.050 4.391 4.340 0.001 0.000 0.198 308 R C -0.046 176.255 176.300 0.001 0.000 0.988 308 R CA 0.453 56.561 56.100 0.013 0.000 1.041 308 R CB -1.421 28.887 30.300 0.013 0.000 0.926 308 R HN 0.098 nan 8.270 nan 0.000 0.476 309 T N 2.987 117.540 114.554 -0.003 0.000 2.928 309 T HA 0.129 4.479 4.350 0.001 0.000 0.305 309 T C -2.330 172.333 174.700 -0.062 0.000 1.035 309 T CA -0.847 61.220 62.100 -0.054 0.000 1.145 309 T CB 0.901 69.698 68.868 -0.118 0.000 0.963 309 T HN 0.092 nan 8.240 nan 0.000 0.545 310 P HA 0.192 nan 4.420 nan 0.000 0.271 310 P C -1.896 175.371 177.300 -0.055 0.000 1.218 310 P CA -1.546 61.542 63.100 -0.019 0.000 0.780 310 P CB 0.134 31.873 31.700 0.066 0.000 0.901 311 P HA -0.204 nan 4.420 nan 0.000 0.215 311 P C 1.372 178.646 177.300 -0.043 0.000 1.157 311 P CA 1.545 64.626 63.100 -0.033 0.000 0.868 311 P CB -0.109 31.585 31.700 -0.011 0.000 0.788 312 E N 0.145 120.353 120.200 0.013 0.000 2.106 312 E HA -0.144 4.206 4.350 0.001 0.000 0.192 312 E C 2.022 178.586 176.600 -0.059 0.000 0.984 312 E CA 1.535 57.986 56.400 0.085 0.000 0.806 312 E CB -1.389 28.405 29.700 0.157 0.000 0.750 312 E HN 0.141 nan 8.360 nan 0.000 0.458 313 A N 2.272 124.933 122.820 -0.265 0.000 1.865 313 A HA -0.155 4.165 4.320 0.001 0.000 0.217 313 A C 2.463 179.655 177.584 -0.653 0.000 1.191 313 A CA 1.703 53.237 52.037 -0.838 0.000 0.623 313 A CB -0.859 17.647 19.000 -0.822 0.000 0.826 313 A HN 0.239 nan 8.150 nan 0.000 0.444 314 I N -0.273 119.980 120.570 -0.528 0.000 2.208 314 I HA -0.316 3.855 4.170 0.001 0.000 0.245 314 I C 2.921 178.784 176.117 -0.424 0.000 1.097 314 I CA 1.213 62.219 61.300 -0.491 0.000 1.363 314 I CB -0.394 37.457 38.000 -0.249 0.000 1.051 314 I HN 0.376 nan 8.210 nan 0.000 0.413 315 A N 0.417 123.061 122.820 -0.293 0.000 2.015 315 A HA -0.163 4.158 4.320 0.001 0.000 0.219 315 A C 2.156 179.489 177.584 -0.418 0.000 1.163 315 A CA 1.137 53.020 52.037 -0.256 0.000 0.646 315 A CB -0.528 18.450 19.000 -0.036 0.000 0.806 315 A HN 0.318 nan 8.150 nan 0.000 0.448 316 L N 0.184 121.079 121.223 -0.547 0.000 1.937 316 L HA -0.179 4.161 4.340 0.001 0.000 0.213 316 L C 2.617 179.158 176.870 -0.549 0.000 1.077 316 L CA 2.161 56.586 54.840 -0.692 0.000 0.758 316 L CB -1.349 40.290 42.059 -0.699 0.000 0.888 316 L HN 0.539 nan 8.230 nan 0.000 0.433 317 C N -0.384 118.587 119.300 -0.548 0.000 2.299 317 C HA -0.293 4.167 4.460 0.001 0.000 0.274 317 C C 3.060 177.588 174.990 -0.770 0.000 1.152 317 C CA 1.935 60.623 59.018 -0.551 0.000 1.787 317 C CB -1.775 25.674 27.740 -0.484 0.000 1.958 317 C HN 0.825 nan 8.230 nan 0.000 0.424 318 S N 1.380 116.237 115.700 -1.405 0.000 2.434 318 S HA -0.365 4.106 4.470 0.001 0.000 0.250 318 S C 1.713 176.039 174.600 -0.457 0.000 1.102 318 S CA 2.215 59.640 58.200 -1.291 0.000 1.104 318 S CB -0.613 61.782 63.200 -1.342 0.000 0.957 318 S HN 0.531 nan 8.310 nan 0.000 0.456 319 R N 1.503 121.760 120.500 -0.404 0.000 2.075 319 R HA 0.234 4.575 4.340 0.001 0.000 0.232 319 R C 2.174 178.381 176.300 -0.154 0.000 1.126 319 R CA 1.186 57.143 56.100 -0.237 0.000 0.963 319 R CB -1.360 28.783 30.300 -0.262 0.000 0.858 319 R HN 0.571 nan 8.270 nan 0.000 0.435 320 L N 0.083 121.195 121.223 -0.185 0.000 2.044 320 L HA 0.077 4.417 4.340 0.001 0.000 0.218 320 L C 1.120 177.957 176.870 -0.056 0.000 1.133 320 L CA -0.232 54.561 54.840 -0.079 0.000 1.742 320 L CB -0.955 41.066 42.059 -0.065 0.000 1.442 320 L HN -0.006 nan 8.230 nan 0.000 0.839 321 L N 2.207 123.290 121.223 -0.233 0.000 7.870 321 L HA -0.213 4.127 4.340 0.001 0.000 0.413 321 L C -0.119 176.807 176.870 0.094 0.000 1.765 321 L CA 0.654 55.245 54.840 -0.416 0.000 0.517 321 L CB -1.598 40.318 42.059 -0.238 0.000 1.412 321 L HN 0.431 nan 8.230 nan 0.000 0.250 322 E N -0.348 120.048 120.200 0.327 0.000 2.288 322 E HA 0.188 4.539 4.350 0.001 0.000 0.268 322 E C 0.092 176.906 176.600 0.358 0.000 0.885 322 E CA -0.753 55.818 56.400 0.285 0.000 0.767 322 E CB 1.516 31.331 29.700 0.192 0.000 1.220 322 E HN 0.142 nan 8.360 nan 0.000 0.427 323 Y N 1.118 121.581 120.300 0.272 0.000 2.062 323 Y HA -0.172 4.378 4.550 0.001 0.000 0.272 323 Y C 1.831 177.769 175.900 0.064 0.000 1.117 323 Y CA 1.148 59.327 58.100 0.131 0.000 1.095 323 Y CB -0.075 38.430 38.460 0.075 0.000 0.985 323 Y HN 0.471 nan 8.280 nan 0.000 0.479 324 T N -0.304 114.397 114.554 0.245 0.000 2.905 324 T HA -0.027 4.324 4.350 0.001 0.000 0.299 324 T C -2.176 172.604 174.700 0.132 0.000 1.024 324 T CA -1.264 60.914 62.100 0.130 0.000 1.151 324 T CB 0.910 69.835 68.868 0.095 0.000 0.987 324 T HN 0.046 nan 8.240 nan 0.000 0.535 325 P HA 0.019 nan 4.420 nan 0.000 0.224 325 P C 1.714 179.068 177.300 0.090 0.000 1.157 325 P CA 0.641 63.802 63.100 0.102 0.000 0.799 325 P CB -0.111 31.634 31.700 0.075 0.000 0.809 326 T N -3.212 111.384 114.554 0.069 0.000 3.035 326 T HA 0.079 4.429 4.350 0.001 0.000 0.268 326 T C 1.790 176.526 174.700 0.059 0.000 1.109 326 T CA 0.958 63.091 62.100 0.055 0.000 1.119 326 T CB -0.792 68.100 68.868 0.041 0.000 0.900 326 T HN -0.033 nan 8.240 nan 0.000 0.503 327 A N 1.835 124.701 122.820 0.077 0.000 1.898 327 A HA 0.230 4.551 4.320 0.001 0.000 0.214 327 A C 1.406 179.031 177.584 0.068 0.000 1.183 327 A CA -0.119 51.963 52.037 0.074 0.000 0.622 327 A CB -0.416 18.642 19.000 0.096 0.000 0.824 327 A HN 0.495 nan 8.150 nan 0.000 0.444 328 R N 0.291 120.850 120.500 0.097 0.000 2.538 328 R HA 0.152 4.493 4.340 0.001 0.000 0.273 328 R C -0.356 175.969 176.300 0.042 0.000 0.967 328 R CA -0.024 56.127 56.100 0.086 0.000 1.101 328 R CB -0.206 30.183 30.300 0.149 0.000 0.908 328 R HN 0.440 nan 8.270 nan 0.000 0.411 329 L N 1.701 122.919 121.223 -0.008 0.000 2.492 329 L HA 0.012 4.352 4.340 0.001 0.000 0.280 329 L C 1.053 177.911 176.870 -0.020 0.000 1.240 329 L CA 0.175 54.989 54.840 -0.043 0.000 0.831 329 L CB -0.076 41.906 42.059 -0.128 0.000 1.100 329 L HN 0.729 nan 8.230 nan 0.000 0.505 330 T N -1.961 112.579 114.554 -0.023 0.000 2.909 330 T HA 0.240 4.591 4.350 0.001 0.000 0.289 330 T C -1.974 172.703 174.700 -0.037 0.000 1.005 330 T CA -1.847 60.263 62.100 0.016 0.000 1.084 330 T CB 1.486 70.368 68.868 0.023 0.000 0.975 330 T HN 0.341 nan 8.240 nan 0.000 0.509 331 P HA -0.067 nan 4.420 nan 0.000 0.215 331 P C 1.643 178.915 177.300 -0.047 0.000 1.153 331 P CA 0.351 63.483 63.100 0.053 0.000 0.853 331 P CB 0.010 31.831 31.700 0.203 0.000 0.788 332 L N 0.127 121.345 121.223 -0.009 0.000 1.976 332 L HA -0.175 4.166 4.340 0.001 0.000 0.209 332 L C 2.235 179.063 176.870 -0.070 0.000 1.071 332 L CA 1.939 56.756 54.840 -0.039 0.000 0.746 332 L CB -1.104 40.938 42.059 -0.028 0.000 0.890 332 L HN -0.093 nan 8.230 nan 0.000 0.432 333 E N -0.648 119.516 120.200 -0.061 0.000 2.171 333 E HA -0.278 4.072 4.350 0.001 0.000 0.197 333 E C 2.053 178.612 176.600 -0.068 0.000 0.997 333 E CA 0.966 57.337 56.400 -0.049 0.000 0.810 333 E CB -0.233 29.444 29.700 -0.038 0.000 0.738 333 E HN 0.680 nan 8.360 nan 0.000 0.467 334 A N 1.043 123.730 122.820 -0.220 0.000 1.835 334 A HA -0.231 4.089 4.320 0.001 0.000 0.215 334 A C 2.508 180.091 177.584 -0.002 0.000 1.199 334 A CA 1.496 53.299 52.037 -0.389 0.000 0.615 334 A CB -1.131 17.025 19.000 -1.408 0.000 0.838 334 A HN 0.409 nan 8.150 nan 0.000 0.444 335 C N -1.009 118.218 119.300 -0.122 0.000 2.304 335 C HA -0.227 4.233 4.460 0.001 0.000 0.269 335 C C 3.226 178.382 174.990 0.278 0.000 1.136 335 C CA 1.557 60.523 59.018 -0.087 0.000 1.796 335 C CB -1.721 25.877 27.740 -0.237 0.000 2.017 335 C HN 0.753 nan 8.230 nan 0.000 0.431 336 A N 0.273 123.189 122.820 0.160 0.000 1.882 336 A HA -0.275 4.046 4.320 0.001 0.000 0.220 336 A C 1.208 178.949 177.584 0.261 0.000 1.253 336 A CA 2.044 54.186 52.037 0.176 0.000 0.664 336 A CB -1.640 17.410 19.000 0.083 0.000 0.838 336 A HN 0.864 nan 8.150 nan 0.000 0.460 337 H N 1.033 120.200 119.070 0.161 0.000 3.212 337 H HA -0.059 4.497 4.556 0.001 0.000 0.292 337 H C 1.521 176.956 175.328 0.178 0.000 0.922 337 H CA 0.787 56.915 56.048 0.134 0.000 1.389 337 H CB 0.411 30.214 29.762 0.068 0.000 1.321 337 H HN 0.508 nan 8.280 nan 0.000 0.563 338 S N 5.813 121.221 115.700 -0.486 0.000 2.420 338 S HA -0.374 4.097 4.470 0.001 0.000 0.278 338 S C 1.808 176.338 174.600 -0.116 0.000 1.111 338 S CA 1.831 59.845 58.200 -0.310 0.000 1.315 338 S CB -1.035 61.912 63.200 -0.422 0.000 1.226 338 S HN 0.786 nan 8.310 nan 0.000 0.444 339 F N 1.903 121.672 119.950 -0.303 0.000 2.074 339 F HA -0.296 4.231 4.527 -0.000 0.000 0.289 339 F C 1.476 177.091 175.800 -0.309 0.000 1.055 339 F CA 1.757 59.585 58.000 -0.286 0.000 1.286 339 F CB -0.747 38.018 39.000 -0.392 0.000 0.999 339 F HN 0.230 nan 8.300 nan 0.000 0.492 340 F N 0.006 120.013 119.950 0.095 0.000 2.773 340 F HA 0.105 4.632 4.527 0.001 0.000 0.304 340 F C 1.752 177.553 175.800 0.001 0.000 1.129 340 F CA 0.300 58.319 58.000 0.031 0.000 1.378 340 F CB -0.894 38.305 39.000 0.331 0.000 1.095 340 F HN -0.090 nan 8.300 nan 0.000 0.565 341 D N 0.654 121.105 120.400 0.084 0.000 2.123 341 D HA -0.221 4.419 4.640 0.001 0.000 0.196 341 D C 2.180 178.496 176.300 0.026 0.000 0.992 341 D CA 1.308 55.345 54.000 0.061 0.000 0.833 341 D CB -0.167 40.633 40.800 -0.000 0.000 0.954 341 D HN 0.347 nan 8.370 nan 0.000 0.455 342 E N 0.072 120.243 120.200 -0.048 0.000 2.171 342 E HA -0.195 4.156 4.350 0.001 0.000 0.197 342 E C 1.735 178.320 176.600 -0.026 0.000 0.997 342 E CA 0.733 57.094 56.400 -0.065 0.000 0.810 342 E CB -0.063 29.556 29.700 -0.136 0.000 0.738 342 E HN 0.341 nan 8.360 nan 0.000 0.467 343 L N -0.401 120.821 121.223 -0.002 0.000 2.478 343 L HA -0.009 4.332 4.340 0.001 0.000 0.223 343 L C 2.161 179.141 176.870 0.184 0.000 1.140 343 L CA 0.461 55.300 54.840 -0.002 0.000 0.842 343 L CB -0.124 41.858 42.059 -0.128 0.000 0.953 343 L HN -0.035 nan 8.230 nan 0.000 0.452 344 R N -0.287 120.338 120.500 0.208 0.000 2.317 344 R HA 0.034 4.375 4.340 0.001 0.000 0.208 344 R C 0.015 176.415 176.300 0.167 0.000 0.914 344 R CA -0.168 56.086 56.100 0.257 0.000 1.060 344 R CB 0.024 30.419 30.300 0.158 0.000 1.015 344 R HN 0.147 nan 8.270 nan 0.000 0.498 345 D N 0.550 121.014 120.400 0.106 0.000 2.312 345 D HA 0.073 4.713 4.640 0.001 0.000 0.252 345 D C -1.619 174.681 176.300 0.000 0.000 1.150 345 D CA -2.099 51.925 54.000 0.039 0.000 0.870 345 D CB 1.470 42.266 40.800 -0.006 0.000 1.153 345 D HN -0.214 nan 8.370 nan 0.000 0.457 346 P HA -0.139 nan 4.420 nan 0.000 0.217 346 P C 0.572 177.720 177.300 -0.253 0.000 1.148 346 P CA 1.138 64.041 63.100 -0.328 0.000 0.828 346 P CB 0.172 31.746 31.700 -0.210 0.000 0.783 347 N N -1.232 117.390 118.700 -0.131 0.000 2.405 347 N HA 0.003 4.743 4.740 0.001 0.000 0.175 347 N C 0.178 175.638 175.510 -0.083 0.000 1.051 347 N CA -0.162 52.827 53.050 -0.102 0.000 0.899 347 N CB 0.213 38.656 38.487 -0.075 0.000 1.000 347 N HN -0.082 nan 8.380 nan 0.000 0.451 348 V N 2.561 122.431 119.914 -0.073 0.000 2.877 348 V HA -0.194 3.927 4.120 0.001 0.000 0.294 348 V C -0.133 175.917 176.094 -0.073 0.000 1.280 348 V CA 1.174 63.431 62.300 -0.071 0.000 1.372 348 V CB 0.044 31.831 31.823 -0.061 0.000 0.867 348 V HN 0.153 nan 8.190 nan 0.000 0.513 349 K N 5.364 125.717 120.400 -0.079 0.000 2.444 349 K HA 0.578 4.898 4.320 0.001 0.000 0.252 349 K C -1.060 175.489 176.600 -0.084 0.000 0.993 349 K CA -1.017 55.228 56.287 -0.070 0.000 0.847 349 K CB 1.909 34.374 32.500 -0.057 0.000 1.340 349 K HN 0.560 nan 8.250 nan 0.000 0.446 350 L N 2.412 123.599 121.223 -0.061 0.000 2.397 350 L HA 0.129 4.469 4.340 0.001 0.000 0.271 350 L C -1.534 175.300 176.870 -0.061 0.000 1.148 350 L CA -1.592 53.215 54.840 -0.056 0.000 0.825 350 L CB 0.301 42.365 42.059 0.010 0.000 1.117 350 L HN 0.400 nan 8.230 nan 0.000 0.456 351 P HA -0.224 nan 4.420 nan 0.000 0.219 351 P C 0.553 177.845 177.300 -0.013 0.000 1.153 351 P CA 1.505 64.558 63.100 -0.078 0.000 0.865 351 P CB -0.128 31.521 31.700 -0.086 0.000 0.788 352 N N -1.793 116.919 118.700 0.021 0.000 2.362 352 N HA 0.143 4.884 4.740 0.001 0.000 0.204 352 N C 1.088 176.601 175.510 0.006 0.000 1.166 352 N CA 0.539 53.603 53.050 0.023 0.000 0.831 352 N CB -0.950 37.562 38.487 0.042 0.000 1.008 352 N HN 0.188 nan 8.380 nan 0.000 0.472 353 G N -0.409 108.386 108.800 -0.009 0.000 2.179 353 G HA2 -0.337 3.624 3.960 0.001 0.000 0.260 353 G HA3 -0.337 3.624 3.960 0.001 0.000 0.260 353 G C 0.098 174.989 174.900 -0.015 0.000 0.977 353 G CA 0.110 45.200 45.100 -0.016 0.000 0.641 353 G HN 0.509 nan 8.290 nan 0.000 0.533 354 R N 0.804 121.299 120.500 -0.009 0.000 2.577 354 R HA 0.463 4.803 4.340 0.001 0.000 0.269 354 R C -0.226 176.062 176.300 -0.020 0.000 1.084 354 R CA -0.452 55.643 56.100 -0.009 0.000 1.163 354 R CB 0.454 30.756 30.300 0.002 0.000 1.100 354 R HN 0.250 nan 8.270 nan 0.000 0.547 355 D N 0.825 121.212 120.400 -0.022 0.000 2.344 355 D HA 0.027 4.668 4.640 0.001 0.000 0.244 355 D C 0.222 176.500 176.300 -0.036 0.000 1.134 355 D CA -0.117 53.864 54.000 -0.031 0.000 0.930 355 D CB 0.562 41.346 40.800 -0.025 0.000 1.175 355 D HN 0.505 nan 8.370 nan 0.000 0.437 356 T N -1.575 112.947 114.554 -0.054 0.000 2.932 356 T HA 0.239 4.589 4.350 0.001 0.000 0.312 356 T C -2.039 172.611 174.700 -0.082 0.000 1.071 356 T CA -1.267 60.787 62.100 -0.076 0.000 1.128 356 T CB 0.282 69.076 68.868 -0.124 0.000 0.984 356 T HN 0.172 nan 8.240 nan 0.000 0.549 357 P HA 0.194 nan 4.420 nan 0.000 0.271 357 P C -0.405 176.806 177.300 -0.148 0.000 1.233 357 P CA -0.461 62.587 63.100 -0.086 0.000 0.795 357 P CB 0.118 31.780 31.700 -0.063 0.000 0.936 358 A N 1.799 124.533 122.820 -0.143 0.000 2.438 358 A HA 0.227 4.547 4.320 0.001 0.000 0.280 358 A C 1.092 178.495 177.584 -0.302 0.000 1.160 358 A CA -0.217 51.710 52.037 -0.183 0.000 0.821 358 A CB -1.064 17.859 19.000 -0.129 0.000 1.101 358 A HN 0.522 nan 8.150 nan 0.000 0.515 359 L N 1.630 122.537 121.223 -0.527 0.000 2.664 359 L HA 0.242 4.582 4.340 0.001 0.000 0.233 359 L C 0.430 176.818 176.870 -0.804 0.000 1.113 359 L CA 0.447 54.849 54.840 -0.731 0.000 0.896 359 L CB 0.051 41.431 42.059 -1.130 0.000 1.163 359 L HN 0.813 nan 8.230 nan 0.000 0.497 360 F N -1.001 118.839 119.950 -0.183 0.000 2.746 360 F HA 0.135 4.662 4.527 0.001 0.000 0.320 360 F C 1.003 176.693 175.800 -0.184 0.000 1.097 360 F CA -0.788 57.128 58.000 -0.141 0.000 1.195 360 F CB -0.038 38.974 39.000 0.019 0.000 1.056 360 F HN 0.122 nan 8.300 nan 0.000 0.562 361 N N 0.854 119.466 118.700 -0.148 0.000 3.085 361 N HA -0.027 4.713 4.740 0.001 0.000 0.313 361 N C -0.482 174.955 175.510 -0.122 0.000 1.277 361 N CA -0.116 52.876 53.050 -0.097 0.000 1.150 361 N CB -0.665 37.743 38.487 -0.132 0.000 1.437 361 N HN 0.004 nan 8.380 nan 0.000 0.558 362 F N 0.741 120.738 119.950 0.078 0.000 2.490 362 F HA 0.169 4.697 4.527 0.000 0.000 0.336 362 F C 1.631 177.467 175.800 0.061 0.000 1.178 362 F CA -0.403 57.644 58.000 0.079 0.000 1.301 362 F CB 0.727 39.789 39.000 0.105 0.000 1.175 362 F HN 0.202 nan 8.300 nan 0.000 0.593 363 T N -2.586 112.153 114.554 0.308 0.000 2.932 363 T HA 0.277 4.627 4.350 0.001 0.000 0.289 363 T C 0.711 175.524 174.700 0.188 0.000 1.039 363 T CA -0.689 61.534 62.100 0.205 0.000 1.024 363 T CB 1.503 70.485 68.868 0.190 0.000 1.090 363 T HN 0.515 nan 8.240 nan 0.000 0.496 364 T N 0.935 115.562 114.554 0.121 0.000 2.833 364 T HA -0.118 4.232 4.350 0.001 0.000 0.269 364 T C 1.884 176.622 174.700 0.062 0.000 1.054 364 T CA 1.640 63.784 62.100 0.074 0.000 1.135 364 T CB -0.352 68.545 68.868 0.047 0.000 0.869 364 T HN 0.733 nan 8.240 nan 0.000 0.466 365 Q N 1.471 121.325 119.800 0.089 0.000 2.124 365 Q HA -0.091 4.250 4.340 0.001 0.000 0.202 365 Q C 2.011 178.051 176.000 0.066 0.000 0.977 365 Q CA 1.696 57.525 55.803 0.043 0.000 0.850 365 Q CB -0.221 28.593 28.738 0.126 0.000 0.901 365 Q HN 0.631 nan 8.270 nan 0.000 0.429 366 E N -1.044 119.293 120.200 0.228 0.000 2.158 366 E HA -0.055 4.295 4.350 0.001 0.000 0.191 366 E C 1.517 178.217 176.600 0.167 0.000 0.982 366 E CA 0.617 57.209 56.400 0.320 0.000 0.823 366 E CB 0.082 30.074 29.700 0.487 0.000 0.766 366 E HN 0.421 nan 8.360 nan 0.000 0.468 367 L N 0.557 121.837 121.223 0.094 0.000 2.446 367 L HA -0.035 4.306 4.340 0.001 0.000 0.219 367 L C 2.348 179.203 176.870 -0.025 0.000 1.116 367 L CA 0.503 55.335 54.840 -0.012 0.000 0.844 367 L CB -0.133 41.901 42.059 -0.042 0.000 0.970 367 L HN 0.127 nan 8.230 nan 0.000 0.457 368 S N 0.265 115.952 115.700 -0.022 0.000 2.407 368 S HA -0.395 4.075 4.470 0.001 0.000 0.244 368 S C 2.218 176.792 174.600 -0.044 0.000 1.077 368 S CA 2.072 60.243 58.200 -0.047 0.000 1.159 368 S CB -1.327 61.816 63.200 -0.096 0.000 1.045 368 S HN 0.603 nan 8.310 nan 0.000 0.438 369 S N 2.587 118.262 115.700 -0.041 0.000 2.372 369 S HA -0.214 4.257 4.470 0.001 0.000 0.227 369 S C 1.039 175.624 174.600 -0.025 0.000 1.044 369 S CA 1.685 59.869 58.200 -0.027 0.000 1.050 369 S CB -0.734 62.462 63.200 -0.006 0.000 0.901 369 S HN 0.668 nan 8.310 nan 0.000 0.447 370 N N 0.840 119.519 118.700 -0.034 0.000 2.726 370 N HA 0.418 5.158 4.740 0.001 0.000 0.253 370 N C -2.716 172.764 175.510 -0.050 0.000 1.530 370 N CA -2.005 51.023 53.050 -0.036 0.000 0.772 370 N CB 1.279 39.746 38.487 -0.034 0.000 1.220 370 N HN 0.057 nan 8.380 nan 0.000 0.508 371 P HA 0.025 nan 4.420 nan 0.000 0.218 371 P C -1.990 175.280 177.300 -0.051 0.000 1.148 371 P CA 0.799 63.871 63.100 -0.048 0.000 0.822 371 P CB -0.616 31.065 31.700 -0.031 0.000 0.784 372 P HA 0.224 nan 4.420 nan 0.000 0.232 372 P C 0.050 177.325 177.300 -0.043 0.000 1.814 372 P CA 0.404 63.482 63.100 -0.037 0.000 1.085 372 P CB -0.230 31.455 31.700 -0.026 0.000 1.901 373 L N 0.291 121.479 121.223 -0.060 0.000 4.452 373 L HA 0.214 4.554 4.340 0.001 0.000 0.451 373 L C 1.174 177.990 176.870 -0.091 0.000 1.096 373 L CA 0.252 55.053 54.840 -0.065 0.000 1.619 373 L CB -0.346 41.674 42.059 -0.065 0.000 1.512 373 L HN 0.114 nan 8.230 nan 0.000 0.580 374 A N -0.366 122.397 122.820 -0.095 0.000 1.897 374 A HA -0.062 4.258 4.320 0.001 0.000 0.215 374 A C 1.717 179.254 177.584 -0.079 0.000 1.181 374 A CA 2.012 53.981 52.037 -0.114 0.000 0.620 374 A CB -0.574 18.373 19.000 -0.089 0.000 0.821 374 A HN 0.434 nan 8.150 nan 0.000 0.443 375 T N -0.193 114.326 114.554 -0.059 0.000 3.118 375 T HA -0.051 4.300 4.350 0.001 0.000 0.269 375 T C 0.841 175.512 174.700 -0.048 0.000 1.166 375 T CA 1.343 63.411 62.100 -0.053 0.000 1.073 375 T CB -0.297 68.546 68.868 -0.041 0.000 0.884 375 T HN 0.334 nan 8.240 nan 0.000 0.550 376 I N -1.043 119.504 120.570 -0.038 0.000 4.225 376 I HA 0.362 4.533 4.170 0.001 0.000 0.327 376 I C 1.223 177.354 176.117 0.023 0.000 1.422 376 I CA 0.300 61.594 61.300 -0.010 0.000 1.150 376 I CB 0.419 38.418 38.000 -0.003 0.000 1.192 376 I HN 0.145 nan 8.210 nan 0.000 0.440 377 L N -0.626 120.596 121.223 -0.001 0.000 2.806 377 L HA 0.402 4.742 4.340 0.001 0.000 0.242 377 L C 0.512 177.474 176.870 0.154 0.000 1.068 377 L CA 0.238 55.129 54.840 0.085 0.000 0.923 377 L CB 1.097 43.083 42.059 -0.122 0.000 1.364 377 L HN -0.077 nan 8.230 nan 0.000 0.511 378 I N 3.192 123.759 120.570 -0.005 0.000 2.306 378 I HA 0.225 4.396 4.170 0.001 0.000 0.288 378 I C -2.191 173.757 176.117 -0.282 0.000 1.036 378 I CA -1.697 59.537 61.300 -0.110 0.000 1.221 378 I CB 1.351 39.339 38.000 -0.019 0.000 1.385 378 I HN -0.167 nan 8.210 nan 0.000 0.472 379 P HA 0.204 nan 4.420 nan 0.000 0.278 379 P C -2.129 174.904 177.300 -0.445 0.000 1.238 379 P CA -1.570 61.257 63.100 -0.456 0.000 0.794 379 P CB 0.321 31.706 31.700 -0.525 0.000 0.955 380 P HA -0.247 nan 4.420 nan 0.000 0.217 380 P C 1.496 178.706 177.300 -0.150 0.000 1.158 380 P CA 1.959 64.974 63.100 -0.141 0.000 0.887 380 P CB -0.798 30.867 31.700 -0.058 0.000 0.792 381 H N -0.671 118.336 119.070 -0.105 0.000 2.568 381 H HA 0.185 4.741 4.556 0.001 0.000 0.281 381 H C 0.358 175.661 175.328 -0.042 0.000 1.028 381 H CA 0.861 56.872 56.048 -0.063 0.000 1.199 381 H CB -0.231 29.501 29.762 -0.050 0.000 1.352 381 H HN 0.072 nan 8.280 nan 0.000 0.605 382 A N 1.064 123.624 122.820 -0.433 0.000 2.956 382 A HA 0.432 4.752 4.320 0.001 0.000 0.294 382 A C 0.169 177.691 177.584 -0.103 0.000 0.993 382 A CA -0.683 51.229 52.037 -0.209 0.000 1.032 382 A CB 0.291 19.136 19.000 -0.260 0.000 1.129 382 A HN 0.282 nan 8.150 nan 0.000 0.505 383 R N 0.000 120.460 120.500 -0.066 0.000 2.786 383 R HA 0.000 4.340 4.340 0.001 0.000 0.208 383 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 383 R CB 0.000 30.273 30.300 -0.045 0.000 0.687 383 R HN 0.000 nan 8.270 nan 0.000 0.535