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 3pg9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIVVLKPGST EEDIRKVVKL AESYNLKCHI SKGQERTVIG IIGDDRYVVA DATA SEQUENCE DKFESLDCVE SVVRVLKPYK LVSREFHPED TVIDLGDVKI GNGYFTIIAG DATA SEQUENCE PCSVEGREML METAHFLSEL GVKVLRGGAY KPRTSPYSFQ GLGEKGLEYL DATA SEQUENCE REAADKYGMY VVTEALGEDD LPKVAEYADI IQIGARNAQN FRLLSKAGSY DATA SEQUENCE NKPVLLKRGF MNTIEEFLLS AEYIANSGNT KIILCERGIR TFEKATRNTL DATA SEQUENCE DISAVPIIRK ESHLPILVDP SHSGGRRDLV IPLSRAAIAV GAHGIIVEVH DATA SEQUENCE PEPEKALSDG KQSLDFELFK ELVQEMKKLA DALGVKVN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.187 176.300 -0.188 0.000 1.140 1 M CA 0.000 55.162 55.300 -0.230 0.000 0.988 1 M CB 0.000 32.384 32.600 -0.360 0.000 1.302 2 I N 2.549 123.028 120.570 -0.151 0.000 2.355 2 I HA 0.473 4.647 4.170 0.006 0.000 0.288 2 I C -0.633 175.419 176.117 -0.109 0.000 0.999 2 I CA -0.741 60.495 61.300 -0.108 0.000 1.163 2 I CB 1.569 39.528 38.000 -0.068 0.000 1.316 2 I HN 0.368 nan 8.210 nan 0.000 0.454 3 V N 7.449 127.304 119.914 -0.098 0.000 2.328 3 V HA 0.319 4.443 4.120 0.006 0.000 0.278 3 V C 0.217 176.302 176.094 -0.015 0.000 1.021 3 V CA -0.718 61.545 62.300 -0.061 0.000 0.838 3 V CB 1.851 33.642 31.823 -0.052 0.000 0.999 3 V HN 0.399 nan 8.190 nan 0.000 0.447 4 V N 6.872 126.783 119.914 -0.005 0.000 2.406 4 V HA 0.360 4.484 4.120 0.006 0.000 0.272 4 V C 0.239 176.344 176.094 0.019 0.000 1.043 4 V CA -0.389 61.915 62.300 0.006 0.000 0.915 4 V CB 1.272 33.096 31.823 0.003 0.000 0.988 4 V HN 0.612 nan 8.190 nan 0.000 0.466 5 L N 4.681 125.918 121.223 0.022 0.000 2.375 5 L HA 0.408 4.751 4.340 0.006 0.000 0.271 5 L C 0.681 177.564 176.870 0.022 0.000 1.107 5 L CA -0.588 54.268 54.840 0.028 0.000 0.806 5 L CB 0.718 42.795 42.059 0.030 0.000 1.146 5 L HN 0.566 nan 8.230 nan 0.000 0.447 6 K N 3.222 123.636 120.400 0.023 0.000 2.436 6 K HA 0.108 4.432 4.320 0.006 0.000 0.275 6 K C -2.178 174.431 176.600 0.016 0.000 0.999 6 K CA -1.386 54.913 56.287 0.018 0.000 0.980 6 K CB 0.041 32.552 32.500 0.019 0.000 0.919 6 K HN 0.323 nan 8.250 nan 0.000 0.484 7 P HA -0.085 nan 4.420 nan 0.000 0.261 7 P C 0.415 177.722 177.300 0.011 0.000 1.183 7 P CA 0.609 63.715 63.100 0.011 0.000 0.761 7 P CB 0.503 32.209 31.700 0.009 0.000 0.785 8 G N 1.652 110.459 108.800 0.011 0.000 2.134 8 G HA2 -0.186 3.777 3.960 0.006 0.000 0.209 8 G HA3 -0.186 3.777 3.960 0.006 0.000 0.209 8 G C 0.195 175.102 174.900 0.012 0.000 0.993 8 G CA -0.279 44.827 45.100 0.011 0.000 0.669 8 G HN 0.578 nan 8.290 nan 0.000 0.519 9 S N 0.745 116.454 115.700 0.015 0.000 2.580 9 S HA 0.649 5.122 4.470 0.006 0.000 0.274 9 S C 0.866 175.475 174.600 0.016 0.000 1.329 9 S CA 0.474 58.685 58.200 0.017 0.000 1.036 9 S CB 1.350 64.563 63.200 0.022 0.000 0.919 9 S HN 1.151 nan 8.310 nan 0.000 0.515 10 T N -0.114 114.450 114.554 0.016 0.000 2.937 10 T HA 0.410 4.764 4.350 0.006 0.000 0.283 10 T C 0.892 175.603 174.700 0.017 0.000 1.012 10 T CA -0.834 61.275 62.100 0.015 0.000 0.997 10 T CB 0.657 69.532 68.868 0.012 0.000 1.136 10 T HN 0.397 nan 8.240 nan 0.000 0.551 11 E N 0.468 120.678 120.200 0.015 0.000 2.118 11 E HA -0.097 4.257 4.350 0.006 0.000 0.195 11 E C 2.572 179.183 176.600 0.018 0.000 0.992 11 E CA 1.861 58.271 56.400 0.017 0.000 0.804 11 E CB -0.938 28.771 29.700 0.014 0.000 0.741 11 E HN 0.941 nan 8.360 nan 0.000 0.458 12 E N 2.030 122.239 120.200 0.015 0.000 2.110 12 E HA -0.196 4.157 4.350 0.006 0.000 0.193 12 E C 1.689 178.300 176.600 0.018 0.000 0.988 12 E CA 1.522 57.930 56.400 0.015 0.000 0.804 12 E CB -0.628 29.078 29.700 0.011 0.000 0.745 12 E HN 0.201 nan 8.360 nan 0.000 0.458 13 D N 0.301 120.713 120.400 0.020 0.000 2.097 13 D HA -0.098 4.546 4.640 0.006 0.000 0.195 13 D C 2.106 178.427 176.300 0.036 0.000 0.989 13 D CA 1.328 55.344 54.000 0.026 0.000 0.827 13 D CB -0.287 40.528 40.800 0.026 0.000 0.966 13 D HN 0.531 nan 8.370 nan 0.000 0.456 14 I N 0.863 121.454 120.570 0.035 0.000 2.208 14 I HA -0.256 3.918 4.170 0.006 0.000 0.245 14 I C 2.432 178.577 176.117 0.047 0.000 1.097 14 I CA 1.095 62.421 61.300 0.044 0.000 1.363 14 I CB -0.245 37.777 38.000 0.037 0.000 1.051 14 I HN -0.076 nan 8.210 nan 0.000 0.413 15 R N 0.762 121.283 120.500 0.035 0.000 2.193 15 R HA -0.123 4.221 4.340 0.006 0.000 0.229 15 R C 2.209 178.527 176.300 0.031 0.000 1.110 15 R CA 0.897 57.016 56.100 0.032 0.000 0.988 15 R CB -0.193 30.120 30.300 0.022 0.000 0.871 15 R HN 0.416 nan 8.270 nan 0.000 0.458 16 K N 0.230 120.647 120.400 0.030 0.000 2.031 16 K HA -0.061 4.263 4.320 0.006 0.000 0.205 16 K C 2.082 178.704 176.600 0.036 0.000 1.049 16 K CA 1.150 57.450 56.287 0.021 0.000 0.939 16 K CB -0.006 32.503 32.500 0.015 0.000 0.717 16 K HN -0.019 nan 8.250 nan 0.000 0.438 17 V N 1.142 121.102 119.914 0.077 0.000 2.307 17 V HA -0.223 3.900 4.120 0.006 0.000 0.245 17 V C 2.321 178.515 176.094 0.166 0.000 1.045 17 V CA 1.462 63.854 62.300 0.153 0.000 1.024 17 V CB -0.330 31.600 31.823 0.179 0.000 0.651 17 V HN 0.068 nan 8.190 nan 0.000 0.449 18 V N 0.429 120.411 119.914 0.113 0.000 2.282 18 V HA -0.321 3.803 4.120 0.006 0.000 0.249 18 V C 2.959 179.105 176.094 0.087 0.000 1.057 18 V CA 2.831 65.191 62.300 0.100 0.000 1.032 18 V CB -1.286 30.578 31.823 0.069 0.000 0.645 18 V HN 0.689 nan 8.190 nan 0.000 0.447 19 K N -0.360 120.072 120.400 0.054 0.000 2.097 19 K HA -0.170 4.153 4.320 0.006 0.000 0.206 19 K C 2.049 178.659 176.600 0.016 0.000 1.049 19 K CA 1.980 58.282 56.287 0.026 0.000 0.933 19 K CB -0.868 31.635 32.500 0.004 0.000 0.717 19 K HN 0.380 nan 8.250 nan 0.000 0.442 20 L N 0.304 121.535 121.223 0.014 0.000 2.056 20 L HA 0.167 4.511 4.340 0.006 0.000 0.207 20 L C 2.767 179.711 176.870 0.123 0.000 1.078 20 L CA 2.092 56.904 54.840 -0.046 0.000 0.749 20 L CB -0.731 41.187 42.059 -0.236 0.000 0.901 20 L HN 0.382 nan 8.230 nan 0.000 0.433 21 A N -0.972 122.017 122.820 0.282 0.000 1.972 21 A HA -0.205 4.118 4.320 0.006 0.000 0.219 21 A C 2.144 179.880 177.584 0.253 0.000 1.169 21 A CA 1.695 53.974 52.037 0.404 0.000 0.635 21 A CB -0.552 18.638 19.000 0.316 0.000 0.810 21 A HN 0.611 nan 8.150 nan 0.000 0.446 22 E N 0.228 120.511 120.200 0.138 0.000 2.150 22 E HA -0.126 4.228 4.350 0.006 0.000 0.193 22 E C 2.144 178.767 176.600 0.039 0.000 0.985 22 E CA 1.224 57.671 56.400 0.078 0.000 0.814 22 E CB -0.165 29.562 29.700 0.044 0.000 0.752 22 E HN 0.786 nan 8.360 nan 0.000 0.466 23 S N -0.132 115.556 115.700 -0.020 0.000 2.547 23 S HA -0.116 4.358 4.470 0.006 0.000 0.235 23 S C 1.100 175.551 174.600 -0.248 0.000 0.980 23 S CA 0.555 58.663 58.200 -0.154 0.000 0.941 23 S CB -0.195 62.855 63.200 -0.250 0.000 0.763 23 S HN 0.256 nan 8.310 nan 0.000 0.532 24 Y N 1.476 121.797 120.300 0.035 0.000 2.555 24 Y HA 0.314 4.868 4.550 0.006 0.000 0.259 24 Y C 1.159 177.083 175.900 0.040 0.000 1.179 24 Y CA -0.474 57.655 58.100 0.049 0.000 1.230 24 Y CB -0.784 37.732 38.460 0.094 0.000 1.146 24 Y HN 0.354 nan 8.280 nan 0.000 0.526 25 N N 0.674 119.451 118.700 0.128 0.000 2.740 25 N HA -0.177 4.566 4.740 0.006 0.000 0.248 25 N C -0.589 174.976 175.510 0.092 0.000 1.062 25 N CA 0.730 53.831 53.050 0.086 0.000 0.704 25 N CB -1.596 36.930 38.487 0.065 0.000 0.968 25 N HN 0.371 nan 8.380 nan 0.000 0.547 26 L N -1.516 119.776 121.223 0.116 0.000 2.303 26 L HA 0.840 5.184 4.340 0.006 0.000 0.266 26 L C 0.617 177.520 176.870 0.056 0.000 1.011 26 L CA -0.331 54.556 54.840 0.079 0.000 0.818 26 L CB 1.591 43.709 42.059 0.099 0.000 1.326 26 L HN 0.307 nan 8.230 nan 0.000 0.435 27 K N -0.412 119.992 120.400 0.008 0.000 2.313 27 K HA 0.811 5.135 4.320 0.006 0.000 0.235 27 K C -1.149 175.430 176.600 -0.035 0.000 1.035 27 K CA -0.480 55.806 56.287 -0.003 0.000 0.868 27 K CB 1.540 34.028 32.500 -0.020 0.000 1.232 27 K HN 0.668 nan 8.250 nan 0.000 0.459 28 C N 0.652 119.949 119.300 -0.004 0.000 2.626 28 C HA 0.620 5.084 4.460 0.006 0.000 0.310 28 C C -0.623 174.439 174.990 0.119 0.000 1.191 28 C CA -0.629 58.397 59.018 0.013 0.000 1.517 28 C CB 0.694 28.471 27.740 0.060 0.000 2.102 28 C HN 0.917 nan 8.230 nan 0.000 0.479 29 H N 1.717 120.787 119.070 0.000 0.000 2.685 29 H HA 0.439 4.999 4.556 0.006 0.000 0.307 29 H C -0.599 174.728 175.328 -0.001 0.000 1.017 29 H CA -0.434 55.614 56.048 -0.002 0.000 1.237 29 H CB 0.920 30.677 29.762 -0.008 0.000 1.409 29 H HN 0.508 nan 8.280 nan 0.000 0.488 30 I N 2.733 123.369 120.570 0.111 0.000 2.352 30 I HA 0.044 4.218 4.170 0.006 0.000 0.290 30 I C 0.318 176.454 176.117 0.032 0.000 1.036 30 I CA 0.120 61.456 61.300 0.059 0.000 1.336 30 I CB 1.045 39.072 38.000 0.045 0.000 1.407 30 I HN 0.385 nan 8.210 nan 0.000 0.497 31 S N 7.098 122.815 115.700 0.028 0.000 2.566 31 S HA 0.377 4.851 4.470 0.006 0.000 0.324 31 S C -0.442 174.164 174.600 0.010 0.000 1.081 31 S CA -0.853 57.355 58.200 0.013 0.000 1.105 31 S CB 0.337 63.545 63.200 0.014 0.000 0.981 31 S HN 0.468 nan 8.310 nan 0.000 0.464 32 K N 3.636 124.040 120.400 0.006 0.000 2.263 32 K HA 0.427 4.751 4.320 0.006 0.000 0.282 32 K C 0.693 177.295 176.600 0.003 0.000 1.089 32 K CA -0.462 55.828 56.287 0.006 0.000 0.907 32 K CB 1.219 33.722 32.500 0.005 0.000 1.148 32 K HN 0.665 nan 8.250 nan 0.000 0.470 33 G N 0.779 109.582 108.800 0.004 0.000 2.557 33 G HA2 -0.023 3.941 3.960 0.006 0.000 0.302 33 G HA3 -0.023 3.941 3.960 0.006 0.000 0.302 33 G C 0.463 175.364 174.900 0.003 0.000 1.311 33 G CA -0.319 44.783 45.100 0.003 0.000 1.030 33 G HN 0.686 nan 8.290 nan 0.000 0.509 34 Q N -1.245 118.556 119.800 0.002 0.000 2.224 34 Q HA -0.043 4.301 4.340 0.006 0.000 0.203 34 Q C 1.371 177.373 176.000 0.004 0.000 0.970 34 Q CA 1.850 57.654 55.803 0.003 0.000 0.865 34 Q CB 0.034 28.773 28.738 0.002 0.000 0.922 34 Q HN 0.745 nan 8.270 nan 0.000 0.445 35 E N -1.425 118.777 120.200 0.004 0.000 2.603 35 E HA 0.189 4.543 4.350 0.006 0.000 0.218 35 E C -0.397 176.206 176.600 0.006 0.000 0.878 35 E CA -0.201 56.202 56.400 0.005 0.000 1.348 35 E CB 1.094 30.796 29.700 0.004 0.000 1.318 35 E HN -0.041 nan 8.360 nan 0.000 0.673 36 R N 0.800 121.304 120.500 0.006 0.000 2.725 36 R HA 0.437 4.781 4.340 0.006 0.000 0.277 36 R C -0.878 175.428 176.300 0.009 0.000 0.987 36 R CA -0.482 55.623 56.100 0.008 0.000 0.901 36 R CB 1.825 32.130 30.300 0.007 0.000 1.207 36 R HN -0.137 nan 8.270 nan 0.000 0.463 37 T N 1.442 116.003 114.554 0.012 0.000 2.749 37 T HA 0.435 4.788 4.350 0.006 0.000 0.287 37 T C -0.153 174.556 174.700 0.015 0.000 0.970 37 T CA -0.390 61.718 62.100 0.014 0.000 0.980 37 T CB 1.251 70.130 68.868 0.017 0.000 0.924 37 T HN 0.098 nan 8.240 nan 0.000 0.456 38 V N 5.179 125.102 119.914 0.014 0.000 2.555 38 V HA 0.548 4.672 4.120 0.006 0.000 0.302 38 V C -0.302 175.803 176.094 0.017 0.000 1.038 38 V CA -0.850 61.457 62.300 0.011 0.000 0.887 38 V CB 1.761 33.587 31.823 0.005 0.000 0.991 38 V HN 0.781 nan 8.190 nan 0.000 0.434 39 I N 3.663 124.240 120.570 0.010 0.000 2.410 39 I HA 0.509 4.683 4.170 0.006 0.000 0.286 39 I C 0.692 176.798 176.117 -0.019 0.000 1.009 39 I CA -0.430 60.880 61.300 0.016 0.000 1.111 39 I CB 1.808 39.827 38.000 0.030 0.000 1.262 39 I HN 0.710 nan 8.210 nan 0.000 0.443 40 G N 6.575 115.373 108.800 -0.003 0.000 2.353 40 G HA2 0.571 4.535 3.960 0.006 0.000 0.284 40 G HA3 0.571 4.535 3.960 0.006 0.000 0.284 40 G C -0.611 174.227 174.900 -0.104 0.000 1.172 40 G CA -0.337 44.731 45.100 -0.055 0.000 0.854 40 G HN 0.369 nan 8.290 nan 0.000 0.485 41 I N 3.199 123.675 120.570 -0.156 0.000 2.325 41 I HA 0.212 4.385 4.170 0.006 0.000 0.291 41 I C 0.009 176.025 176.117 -0.169 0.000 1.019 41 I CA -0.717 60.486 61.300 -0.162 0.000 1.302 41 I CB 1.336 39.196 38.000 -0.235 0.000 1.401 41 I HN 0.191 nan 8.210 nan 0.000 0.485 42 I N 5.489 125.955 120.570 -0.172 0.000 2.392 42 I HA 0.791 4.964 4.170 0.006 0.000 0.295 42 I C 0.770 176.820 176.117 -0.113 0.000 0.985 42 I CA -0.267 60.917 61.300 -0.193 0.000 1.221 42 I CB 0.320 38.136 38.000 -0.306 0.000 1.366 42 I HN 0.755 nan 8.210 nan 0.000 0.467 43 G N 5.389 114.131 108.800 -0.097 0.000 2.373 43 G HA2 -0.131 3.833 3.960 0.006 0.000 0.634 43 G HA3 -0.131 3.833 3.960 0.006 0.000 0.634 43 G C -1.009 173.850 174.900 -0.069 0.000 1.267 43 G CA -0.835 44.228 45.100 -0.061 0.000 1.008 43 G HN 0.596 nan 8.290 nan 0.000 0.497 44 D N 1.237 121.608 120.400 -0.050 0.000 2.470 44 D HA 0.282 4.926 4.640 0.006 0.000 0.226 44 D C 1.449 177.702 176.300 -0.079 0.000 1.196 44 D CA 0.294 54.253 54.000 -0.069 0.000 0.979 44 D CB 0.005 40.779 40.800 -0.043 0.000 1.059 44 D HN 0.455 nan 8.370 nan 0.000 0.515 45 D N 2.292 122.619 120.400 -0.121 0.000 2.328 45 D HA -0.077 4.566 4.640 0.006 0.000 0.226 45 D C 1.547 177.738 176.300 -0.181 0.000 1.066 45 D CA -0.331 53.582 54.000 -0.144 0.000 0.861 45 D CB 0.139 40.829 40.800 -0.182 0.000 0.912 45 D HN 0.311 nan 8.370 nan 0.000 0.521 46 R N -0.131 120.228 120.500 -0.234 0.000 2.119 46 R HA -0.209 4.134 4.340 0.006 0.000 0.246 46 R C 0.502 176.541 176.300 -0.435 0.000 1.146 46 R CA 1.417 57.277 56.100 -0.400 0.000 0.962 46 R CB -0.133 29.823 30.300 -0.574 0.000 0.863 46 R HN 0.213 nan 8.270 nan 0.000 0.442 47 Y N -0.678 119.570 120.300 -0.086 0.000 2.756 47 Y HA 0.271 4.825 4.550 0.006 0.000 0.300 47 Y C -0.593 175.262 175.900 -0.075 0.000 1.113 47 Y CA -0.488 57.572 58.100 -0.067 0.000 1.291 47 Y CB 0.843 39.274 38.460 -0.048 0.000 1.175 47 Y HN -0.219 nan 8.280 nan 0.000 0.534 48 V N 0.976 120.870 119.914 -0.034 0.000 2.398 48 V HA 0.304 4.427 4.120 0.006 0.000 0.286 48 V C 0.179 176.210 176.094 -0.105 0.000 1.026 48 V CA -1.286 60.919 62.300 -0.158 0.000 0.868 48 V CB 1.731 33.322 31.823 -0.387 0.000 0.982 48 V HN -0.086 nan 8.190 nan 0.000 0.443 49 V N 4.278 124.164 119.914 -0.047 0.000 2.637 49 V HA 0.214 4.338 4.120 0.006 0.000 0.296 49 V C 1.330 177.465 176.094 0.068 0.000 1.046 49 V CA 0.608 62.921 62.300 0.021 0.000 1.066 49 V CB 1.169 33.028 31.823 0.060 0.000 0.968 49 V HN 1.064 nan 8.190 nan 0.000 0.483 50 A N 2.218 125.084 122.820 0.076 0.000 2.208 50 A HA -0.017 4.307 4.320 0.006 0.000 0.209 50 A C 1.737 179.430 177.584 0.183 0.000 1.161 50 A CA 0.441 52.566 52.037 0.147 0.000 0.782 50 A CB -0.340 18.688 19.000 0.047 0.000 0.816 50 A HN 0.886 nan 8.150 nan 0.000 0.477 51 D N 0.628 121.098 120.400 0.117 0.000 2.133 51 D HA -0.171 4.473 4.640 0.006 0.000 0.195 51 D C 2.410 178.756 176.300 0.076 0.000 0.997 51 D CA 2.165 56.216 54.000 0.085 0.000 0.840 51 D CB -0.067 40.770 40.800 0.061 0.000 0.947 51 D HN 0.528 nan 8.370 nan 0.000 0.452 52 K N 0.395 120.831 120.400 0.059 0.000 2.063 52 K HA -0.159 4.165 4.320 0.006 0.000 0.208 52 K C 2.197 178.720 176.600 -0.129 0.000 1.048 52 K CA 1.460 57.706 56.287 -0.068 0.000 0.928 52 K CB -1.382 31.035 32.500 -0.139 0.000 0.713 52 K HN 0.199 nan 8.250 nan 0.000 0.442 53 F N 1.291 121.265 119.950 0.040 0.000 2.163 53 F HA 0.016 4.546 4.527 0.006 0.000 0.297 53 F C 2.511 178.322 175.800 0.017 0.000 1.094 53 F CA 1.459 59.475 58.000 0.026 0.000 1.290 53 F CB -0.069 38.934 39.000 0.006 0.000 1.017 53 F HN 0.295 nan 8.300 nan 0.000 0.483 54 E N -0.249 120.069 120.200 0.197 0.000 2.268 54 E HA -0.130 4.224 4.350 0.006 0.000 0.195 54 E C 2.203 178.844 176.600 0.068 0.000 0.995 54 E CA 1.082 57.548 56.400 0.110 0.000 0.836 54 E CB -0.200 29.552 29.700 0.085 0.000 0.763 54 E HN 0.239 nan 8.360 nan 0.000 0.491 55 S N 0.620 116.351 115.700 0.052 0.000 2.402 55 S HA -0.073 4.401 4.470 0.006 0.000 0.229 55 S C 0.615 175.228 174.600 0.021 0.000 1.021 55 S CA 0.312 58.528 58.200 0.026 0.000 0.974 55 S CB -0.009 63.196 63.200 0.007 0.000 0.800 55 S HN 0.066 nan 8.310 nan 0.000 0.484 56 L N 2.954 124.193 121.223 0.025 0.000 2.525 56 L HA 0.049 4.393 4.340 0.006 0.000 0.278 56 L C 1.445 178.333 176.870 0.029 0.000 1.218 56 L CA 0.285 55.138 54.840 0.023 0.000 0.878 56 L CB -0.001 42.078 42.059 0.033 0.000 1.127 56 L HN 0.084 nan 8.230 nan 0.000 0.492 57 D N 1.532 121.944 120.400 0.021 0.000 2.178 57 D HA -0.145 4.499 4.640 0.006 0.000 0.201 57 D C 1.792 178.107 176.300 0.024 0.000 0.980 57 D CA 1.587 55.599 54.000 0.020 0.000 0.842 57 D CB 0.356 41.164 40.800 0.014 0.000 0.948 57 D HN 0.871 nan 8.370 nan 0.000 0.472 58 C N -0.179 119.138 119.300 0.028 0.000 2.539 58 C HA 0.220 4.684 4.460 0.006 0.000 0.268 58 C C 1.088 176.101 174.990 0.038 0.000 1.395 58 C CA -0.668 58.368 59.018 0.030 0.000 1.757 58 C CB -0.972 26.786 27.740 0.031 0.000 1.851 58 C HN -0.186 nan 8.230 nan 0.000 0.545 59 V N 2.386 122.328 119.914 0.047 0.000 2.408 59 V HA 0.143 4.267 4.120 0.006 0.000 0.267 59 V C 1.354 177.473 176.094 0.042 0.000 1.047 59 V CA 0.457 62.791 62.300 0.056 0.000 0.937 59 V CB 0.813 32.688 31.823 0.087 0.000 0.999 59 V HN 0.542 nan 8.190 nan 0.000 0.472 60 E N 3.777 123.997 120.200 0.033 0.000 2.076 60 E HA -0.027 4.327 4.350 0.006 0.000 0.190 60 E C 0.721 177.335 176.600 0.023 0.000 0.979 60 E CA 1.075 57.490 56.400 0.024 0.000 0.807 60 E CB 0.420 30.131 29.700 0.018 0.000 0.761 60 E HN 0.863 nan 8.360 nan 0.000 0.454 61 S N -1.693 114.021 115.700 0.023 0.000 2.615 61 S HA 0.508 4.981 4.470 0.006 0.000 0.268 61 S C -1.163 173.441 174.600 0.007 0.000 1.146 61 S CA -1.065 57.145 58.200 0.016 0.000 0.818 61 S CB 2.098 65.303 63.200 0.008 0.000 1.111 61 S HN -0.053 nan 8.310 nan 0.000 0.465 62 V N 0.924 120.835 119.914 -0.005 0.000 2.686 62 V HA 0.692 4.816 4.120 0.006 0.000 0.306 62 V C -1.063 175.002 176.094 -0.048 0.000 1.065 62 V CA -0.586 61.690 62.300 -0.040 0.000 0.894 62 V CB 1.818 33.615 31.823 -0.043 0.000 1.004 62 V HN 0.892 nan 8.190 nan 0.000 0.424 63 V N 4.945 124.818 119.914 -0.069 0.000 2.487 63 V HA 0.565 4.689 4.120 0.006 0.000 0.298 63 V C -0.054 175.987 176.094 -0.089 0.000 1.028 63 V CA -0.989 61.274 62.300 -0.062 0.000 0.860 63 V CB 1.948 33.743 31.823 -0.047 0.000 0.991 63 V HN 0.767 nan 8.190 nan 0.000 0.427 64 R N 2.995 123.444 120.500 -0.085 0.000 2.543 64 R HA 0.359 4.702 4.340 0.006 0.000 0.277 64 R C 0.531 176.770 176.300 -0.100 0.000 1.074 64 R CA -0.187 55.849 56.100 -0.108 0.000 1.076 64 R CB 1.102 31.340 30.300 -0.102 0.000 0.993 64 R HN 0.530 nan 8.270 nan 0.000 0.459 65 V N 2.317 122.160 119.914 -0.117 0.000 2.743 65 V HA 0.122 4.246 4.120 0.006 0.000 0.237 65 V C 1.079 177.101 176.094 -0.120 0.000 1.113 65 V CA 0.489 62.728 62.300 -0.102 0.000 1.141 65 V CB 0.012 31.778 31.823 -0.095 0.000 0.873 65 V HN 0.468 nan 8.190 nan 0.000 0.486 66 L N 1.994 123.126 121.223 -0.151 0.000 2.349 66 L HA 0.306 4.650 4.340 0.006 0.000 0.275 66 L C 0.224 176.941 176.870 -0.255 0.000 1.115 66 L CA -0.496 54.231 54.840 -0.188 0.000 0.820 66 L CB 0.445 42.388 42.059 -0.195 0.000 1.135 66 L HN 0.132 nan 8.230 nan 0.000 0.445 67 K N 4.007 124.205 120.400 -0.337 0.000 2.485 67 K HA 0.046 4.370 4.320 0.006 0.000 0.277 67 K C -1.534 174.710 176.600 -0.592 0.000 0.990 67 K CA -1.364 54.589 56.287 -0.556 0.000 0.994 67 K CB 0.341 32.258 32.500 -0.972 0.000 0.906 67 K HN 0.350 nan 8.250 nan 0.000 0.488 68 P HA -0.095 nan 4.420 nan 0.000 0.237 68 P C -0.320 176.805 177.300 -0.292 0.000 1.178 68 P CA 0.945 63.855 63.100 -0.317 0.000 0.766 68 P CB -0.033 31.607 31.700 -0.100 0.000 0.876 69 Y N -2.213 118.003 120.300 -0.141 0.000 2.528 69 Y HA 0.680 5.234 4.550 0.006 0.000 0.335 69 Y C 1.255 177.079 175.900 -0.127 0.000 1.093 69 Y CA -1.210 56.835 58.100 -0.092 0.000 1.134 69 Y CB 1.245 39.692 38.460 -0.022 0.000 1.253 69 Y HN -0.386 nan 8.280 nan 0.000 0.478 70 K N 0.761 121.215 120.400 0.090 0.000 2.735 70 K HA 0.298 4.622 4.320 0.006 0.000 0.197 70 K C 1.353 177.950 176.600 -0.005 0.000 1.468 70 K CA 0.218 56.472 56.287 -0.055 0.000 1.109 70 K CB 0.123 32.474 32.500 -0.248 0.000 1.732 70 K HN 0.848 nan 8.250 nan 0.000 0.541 71 L N 2.168 123.382 121.223 -0.014 0.000 2.079 71 L HA -0.112 4.231 4.340 0.006 0.000 0.210 71 L C 2.148 179.214 176.870 0.327 0.000 1.081 71 L CA 1.402 56.302 54.840 0.101 0.000 0.752 71 L CB -0.414 41.690 42.059 0.074 0.000 0.896 71 L HN 0.196 nan 8.230 nan 0.000 0.433 72 V N -3.604 116.416 119.914 0.177 0.000 3.649 72 V HA 0.130 4.254 4.120 0.006 0.000 0.275 72 V C 1.115 177.211 176.094 0.003 0.000 1.281 72 V CA -0.074 62.200 62.300 -0.043 0.000 1.143 72 V CB -0.552 31.131 31.823 -0.234 0.000 0.892 72 V HN 0.357 nan 8.190 nan 0.000 0.441 73 S N 0.158 116.045 115.700 0.312 0.000 2.562 73 S HA 0.399 4.872 4.470 0.006 0.000 0.275 73 S C 0.928 175.796 174.600 0.446 0.000 1.281 73 S CA -0.306 58.110 58.200 0.359 0.000 1.045 73 S CB 1.583 65.023 63.200 0.400 0.000 0.962 73 S HN 0.509 nan 8.310 nan 0.000 0.503 74 R N 1.313 122.013 120.500 0.333 0.000 2.148 74 R HA -0.098 4.245 4.340 0.006 0.000 0.227 74 R C 2.107 178.542 176.300 0.224 0.000 1.103 74 R CA 1.520 57.804 56.100 0.307 0.000 0.983 74 R CB -0.267 30.159 30.300 0.210 0.000 0.874 74 R HN 0.958 nan 8.270 nan 0.000 0.451 75 E N -0.489 119.840 120.200 0.214 0.000 2.085 75 E HA -0.238 4.116 4.350 0.006 0.000 0.194 75 E C 1.396 178.110 176.600 0.190 0.000 0.994 75 E CA 1.313 57.811 56.400 0.164 0.000 0.801 75 E CB -0.114 29.671 29.700 0.142 0.000 0.743 75 E HN 0.419 nan 8.360 nan 0.000 0.453 76 F N -0.272 119.749 119.950 0.118 0.000 2.619 76 F HA 0.058 4.588 4.527 0.006 0.000 0.293 76 F C 0.877 176.746 175.800 0.115 0.000 1.119 76 F CA 0.615 58.677 58.000 0.104 0.000 1.445 76 F CB 0.601 39.674 39.000 0.121 0.000 1.119 76 F HN -0.019 nan 8.300 nan 0.000 0.573 77 H N 1.168 120.211 119.070 -0.046 0.000 2.538 77 H HA 0.301 4.860 4.556 0.006 0.000 0.239 77 H C -2.410 172.832 175.328 -0.144 0.000 1.401 77 H CA -1.896 53.995 56.048 -0.262 0.000 1.499 77 H CB 1.046 30.569 29.762 -0.398 0.000 1.624 77 H HN -0.016 nan 8.280 nan 0.000 0.524 78 P HA -0.135 nan 4.420 nan 0.000 0.217 78 P C 0.582 177.859 177.300 -0.038 0.000 1.150 78 P CA 0.810 63.881 63.100 -0.048 0.000 0.832 78 P CB 0.369 32.015 31.700 -0.090 0.000 0.787 79 E N 0.886 120.961 120.200 -0.209 0.000 2.373 79 E HA 0.017 4.371 4.350 0.006 0.000 0.267 79 E C -0.053 176.608 176.600 0.103 0.000 1.032 79 E CA -0.459 55.880 56.400 -0.100 0.000 0.889 79 E CB -0.612 28.965 29.700 -0.205 0.000 0.984 79 E HN 0.127 nan 8.360 nan 0.000 0.425 80 D N 2.026 122.498 120.400 0.119 0.000 2.423 80 D HA 0.111 4.755 4.640 0.006 0.000 0.238 80 D C -0.153 176.254 176.300 0.178 0.000 1.142 80 D CA 0.479 54.578 54.000 0.164 0.000 0.884 80 D CB 0.881 41.746 40.800 0.108 0.000 1.199 80 D HN 0.345 nan 8.370 nan 0.000 0.438 81 T N 1.291 115.957 114.554 0.188 0.000 2.771 81 T HA 0.361 4.715 4.350 0.006 0.000 0.291 81 T C -0.090 174.624 174.700 0.022 0.000 0.954 81 T CA -0.513 61.662 62.100 0.125 0.000 1.045 81 T CB 0.774 69.736 68.868 0.158 0.000 0.917 81 T HN -0.022 nan 8.240 nan 0.000 0.484 82 V N 5.808 125.731 119.914 0.015 0.000 2.376 82 V HA 0.323 4.446 4.120 0.006 0.000 0.287 82 V C 0.008 176.074 176.094 -0.047 0.000 1.015 82 V CA -1.037 61.250 62.300 -0.021 0.000 0.834 82 V CB 1.214 33.048 31.823 0.019 0.000 1.001 82 V HN 0.748 nan 8.190 nan 0.000 0.428 83 I N 3.677 124.201 120.570 -0.077 0.000 2.517 83 I HA 0.187 4.360 4.170 0.006 0.000 0.285 83 I C 0.276 176.315 176.117 -0.130 0.000 1.106 83 I CA 0.444 61.690 61.300 -0.091 0.000 1.402 83 I CB 0.384 38.326 38.000 -0.097 0.000 1.399 83 I HN 0.580 nan 8.210 nan 0.000 0.535 84 D N 6.994 127.324 120.400 -0.118 0.000 2.349 84 D HA 0.301 4.945 4.640 0.006 0.000 0.232 84 D C 0.576 176.766 176.300 -0.183 0.000 1.071 84 D CA -0.345 53.567 54.000 -0.146 0.000 0.832 84 D CB 1.314 42.058 40.800 -0.095 0.000 1.086 84 D HN 0.403 nan 8.370 nan 0.000 0.504 85 L N 2.702 123.743 121.223 -0.303 0.000 2.607 85 L HA 0.320 4.664 4.340 0.006 0.000 0.228 85 L C 1.655 178.304 176.870 -0.367 0.000 1.123 85 L CA 0.286 54.832 54.840 -0.490 0.000 0.890 85 L CB 0.060 41.519 42.059 -1.000 0.000 1.103 85 L HN 0.718 nan 8.230 nan 0.000 0.468 86 G N 0.108 108.809 108.800 -0.164 0.000 2.780 86 G HA2 -0.255 3.708 3.960 0.006 0.000 0.237 86 G HA3 -0.255 3.708 3.960 0.006 0.000 0.237 86 G C 0.333 175.258 174.900 0.041 0.000 1.965 86 G CA 0.056 45.162 45.100 0.010 0.000 1.577 86 G HN 0.153 nan 8.290 nan 0.000 0.543 87 D N 1.048 121.558 120.400 0.184 0.000 2.349 87 D HA 0.349 4.993 4.640 0.006 0.000 0.224 87 D C 0.536 176.885 176.300 0.083 0.000 1.029 87 D CA 0.923 55.015 54.000 0.154 0.000 0.879 87 D CB 1.067 41.996 40.800 0.215 0.000 0.906 87 D HN 0.335 nan 8.370 nan 0.000 0.528 88 V N 0.643 120.535 119.914 -0.036 0.000 2.638 88 V HA 0.314 4.437 4.120 0.006 0.000 0.306 88 V C -0.242 175.689 176.094 -0.272 0.000 1.052 88 V CA -0.880 61.336 62.300 -0.140 0.000 0.885 88 V CB 2.801 34.559 31.823 -0.108 0.000 0.999 88 V HN -0.246 nan 8.190 nan 0.000 0.424 89 K N 4.631 124.806 120.400 -0.375 0.000 2.324 89 K HA 0.731 5.055 4.320 0.006 0.000 0.253 89 K C -1.325 175.050 176.600 -0.375 0.000 0.932 89 K CA -0.511 55.508 56.287 -0.447 0.000 0.799 89 K CB 2.550 34.640 32.500 -0.684 0.000 1.154 89 K HN 0.539 nan 8.250 nan 0.000 0.425 90 I N 2.679 123.120 120.570 -0.215 0.000 2.411 90 I HA 0.522 4.695 4.170 0.006 0.000 0.284 90 I C 0.323 176.374 176.117 -0.109 0.000 1.012 90 I CA -0.251 60.978 61.300 -0.118 0.000 1.119 90 I CB 1.489 39.425 38.000 -0.106 0.000 1.261 90 I HN 0.901 nan 8.210 nan 0.000 0.448 91 G N 4.451 113.208 108.800 -0.071 0.000 2.293 91 G HA2 -0.012 3.951 3.960 0.006 0.000 0.282 91 G HA3 -0.012 3.951 3.960 0.006 0.000 0.282 91 G C -0.309 174.610 174.900 0.030 0.000 1.299 91 G CA -0.088 44.822 45.100 -0.317 0.000 1.018 91 G HN 0.810 nan 8.290 nan 0.000 0.478 92 N N -1.939 116.760 118.700 -0.001 0.000 1.170 92 N HA -0.110 4.633 4.740 0.006 0.000 0.121 92 N C 1.448 177.092 175.510 0.224 0.000 0.786 92 N CA 3.685 56.835 53.050 0.166 0.000 0.876 92 N CB -1.375 37.238 38.487 0.210 0.000 1.094 92 N HN 2.096 nan 8.380 nan 0.000 0.586 93 G N -1.984 106.842 108.800 0.044 0.000 3.609 93 G HA2 0.341 4.305 3.960 0.006 0.000 0.280 93 G HA3 0.341 4.305 3.960 0.006 0.000 0.280 93 G C -0.775 174.038 174.900 -0.144 0.000 1.155 93 G CA -0.074 44.996 45.100 -0.051 0.000 0.876 93 G HN 0.415 nan 8.290 nan 0.000 0.535 94 Y N -0.888 119.511 120.300 0.165 0.000 2.453 94 Y HA 0.635 5.189 4.550 0.007 0.000 0.326 94 Y C -0.610 175.444 175.900 0.257 0.000 1.186 94 Y CA -1.517 56.682 58.100 0.165 0.000 1.200 94 Y CB 1.642 40.161 38.460 0.099 0.000 1.247 94 Y HN 0.010 nan 8.280 nan 0.000 0.482 95 F N 1.325 121.419 119.950 0.240 0.000 2.496 95 F HA 0.465 4.995 4.527 0.006 0.000 0.341 95 F C -0.756 175.130 175.800 0.143 0.000 1.134 95 F CA -0.611 57.487 58.000 0.163 0.000 0.968 95 F CB 0.953 40.009 39.000 0.093 0.000 1.205 95 F HN 0.359 nan 8.300 nan 0.000 0.436 96 T N 7.429 121.791 114.554 -0.321 0.000 2.767 96 T HA 0.503 4.857 4.350 0.006 0.000 0.284 96 T C 0.082 174.593 174.700 -0.314 0.000 0.973 96 T CA -0.349 61.632 62.100 -0.198 0.000 0.996 96 T CB 0.814 69.620 68.868 -0.103 0.000 0.927 96 T HN 0.377 nan 8.240 nan 0.000 0.456 97 I N 4.630 125.136 120.570 -0.107 0.000 2.297 97 I HA 0.361 4.535 4.170 0.006 0.000 0.291 97 I C -0.088 176.066 176.117 0.061 0.000 1.033 97 I CA -0.521 60.771 61.300 -0.014 0.000 1.253 97 I CB 0.608 38.676 38.000 0.113 0.000 1.396 97 I HN 0.450 nan 8.210 nan 0.000 0.476 98 I N 6.151 126.753 120.570 0.054 0.000 2.336 98 I HA 0.657 4.831 4.170 0.006 0.000 0.292 98 I C 0.230 176.421 176.117 0.124 0.000 0.991 98 I CA -0.199 61.149 61.300 0.080 0.000 1.227 98 I CB 1.550 39.583 38.000 0.055 0.000 1.366 98 I HN 0.631 nan 8.210 nan 0.000 0.466 99 A N 4.439 127.319 122.820 0.101 0.000 2.587 99 A HA 1.012 5.336 4.320 0.006 0.000 0.293 99 A C -0.432 177.150 177.584 -0.004 0.000 1.087 99 A CA -0.328 51.746 52.037 0.061 0.000 0.692 99 A CB 2.053 21.053 19.000 -0.001 0.000 1.291 99 A HN 0.948 nan 8.150 nan 0.000 0.407 100 G N -0.117 108.674 108.800 -0.014 0.000 2.336 100 G HA2 0.519 4.483 3.960 0.006 0.000 0.300 100 G HA3 0.519 4.483 3.960 0.006 0.000 0.300 100 G C -3.567 171.355 174.900 0.038 0.000 1.375 100 G CA -0.265 44.835 45.100 -0.000 0.000 0.885 100 G HN 0.693 nan 8.290 nan 0.000 0.599 101 P HA 0.217 nan 4.420 nan 0.000 0.272 101 P C 1.275 178.636 177.300 0.101 0.000 1.240 101 P CA -0.057 63.097 63.100 0.090 0.000 0.791 101 P CB 1.486 33.232 31.700 0.078 0.000 0.978 102 C N 1.505 120.871 119.300 0.110 0.000 2.432 102 C HA -0.017 4.447 4.460 0.006 0.000 0.277 102 C C 1.180 176.254 174.990 0.140 0.000 1.249 102 C CA 1.198 60.289 59.018 0.121 0.000 1.725 102 C CB -1.050 26.750 27.740 0.101 0.000 2.028 102 C HN 0.597 nan 8.230 nan 0.000 0.477 103 S N -0.246 115.542 115.700 0.147 0.000 2.502 103 S HA 0.485 4.958 4.470 0.006 0.000 0.304 103 S C -0.777 173.917 174.600 0.157 0.000 1.097 103 S CA -0.421 57.894 58.200 0.191 0.000 1.045 103 S CB 1.914 65.310 63.200 0.326 0.000 1.019 103 S HN 0.232 nan 8.310 nan 0.000 0.481 104 V N 4.266 124.274 119.914 0.156 0.000 2.420 104 V HA 0.025 4.148 4.120 0.006 0.000 0.274 104 V C 1.066 177.269 176.094 0.182 0.000 1.003 104 V CA 0.824 63.206 62.300 0.137 0.000 1.092 104 V CB -0.179 31.719 31.823 0.126 0.000 1.002 104 V HN 0.934 nan 8.190 nan 0.000 0.473 105 E N 3.394 123.630 120.200 0.060 0.000 2.364 105 E HA 0.330 4.684 4.350 0.006 0.000 0.196 105 E C 0.932 177.544 176.600 0.020 0.000 0.990 105 E CA 0.555 56.920 56.400 -0.060 0.000 0.886 105 E CB 0.805 30.391 29.700 -0.190 0.000 0.866 105 E HN 0.814 nan 8.360 nan 0.000 0.493 106 G N 0.163 108.981 108.800 0.029 0.000 2.579 106 G HA2 0.128 4.091 3.960 0.006 0.000 0.292 106 G HA3 0.128 4.091 3.960 0.006 0.000 0.292 106 G C -0.412 174.390 174.900 -0.162 0.000 1.484 106 G CA -0.741 44.344 45.100 -0.025 0.000 0.813 106 G HN -0.080 nan 8.290 nan 0.000 0.515 107 R N -0.201 120.001 120.500 -0.497 0.000 2.083 107 R HA -0.095 4.249 4.340 0.006 0.000 0.237 107 R C 1.948 178.072 176.300 -0.293 0.000 1.137 107 R CA 2.060 57.731 56.100 -0.715 0.000 0.951 107 R CB -0.035 29.606 30.300 -1.098 0.000 0.851 107 R HN 0.528 nan 8.270 nan 0.000 0.434 108 E N 0.727 120.799 120.200 -0.214 0.000 2.072 108 E HA -0.193 4.160 4.350 0.006 0.000 0.191 108 E C 1.954 178.506 176.600 -0.080 0.000 0.985 108 E CA 1.683 58.014 56.400 -0.116 0.000 0.801 108 E CB -0.337 29.306 29.700 -0.094 0.000 0.750 108 E HN 0.502 nan 8.360 nan 0.000 0.452 109 M N -0.163 119.376 119.600 -0.101 0.000 2.202 109 M HA -0.085 4.399 4.480 0.006 0.000 0.262 109 M C 2.038 178.292 176.300 -0.076 0.000 1.063 109 M CA 1.483 56.715 55.300 -0.112 0.000 1.097 109 M CB -0.702 31.797 32.600 -0.168 0.000 1.382 109 M HN 0.071 nan 8.290 nan 0.000 0.413 110 L N -0.118 121.071 121.223 -0.056 0.000 2.131 110 L HA 0.050 4.394 4.340 0.006 0.000 0.206 110 L C 2.239 179.119 176.870 0.016 0.000 1.087 110 L CA 1.635 56.468 54.840 -0.012 0.000 0.767 110 L CB -0.513 41.557 42.059 0.018 0.000 0.917 110 L HN 0.352 nan 8.230 nan 0.000 0.441 111 M N -0.670 118.943 119.600 0.022 0.000 2.086 111 M HA -0.208 4.276 4.480 0.006 0.000 0.261 111 M C 2.138 178.474 176.300 0.060 0.000 1.067 111 M CA 1.576 56.933 55.300 0.094 0.000 1.116 111 M CB -1.101 31.552 32.600 0.088 0.000 1.348 111 M HN 0.335 nan 8.290 nan 0.000 0.407 112 E N -0.411 119.823 120.200 0.058 0.000 2.070 112 E HA -0.187 4.167 4.350 0.006 0.000 0.197 112 E C 1.942 178.598 176.600 0.094 0.000 1.004 112 E CA 2.050 58.513 56.400 0.106 0.000 0.805 112 E CB -0.185 29.574 29.700 0.099 0.000 0.744 112 E HN 0.508 nan 8.360 nan 0.000 0.451 113 T N 0.821 115.421 114.554 0.076 0.000 2.701 113 T HA -0.134 4.220 4.350 0.006 0.000 0.263 113 T C 2.041 176.671 174.700 -0.116 0.000 1.040 113 T CA 1.280 63.396 62.100 0.026 0.000 1.147 113 T CB -0.326 68.566 68.868 0.039 0.000 0.865 113 T HN 0.266 nan 8.240 nan 0.000 0.426 114 A N 0.808 123.552 122.820 -0.126 0.000 1.978 114 A HA -0.203 4.120 4.320 0.006 0.000 0.220 114 A C 2.049 179.309 177.584 -0.540 0.000 1.170 114 A CA 1.944 53.852 52.037 -0.214 0.000 0.636 114 A CB -0.989 17.985 19.000 -0.045 0.000 0.810 114 A HN 0.764 nan 8.150 nan 0.000 0.448 115 H N -2.317 116.243 119.070 -0.850 0.000 2.299 115 H HA -0.160 4.400 4.556 0.007 0.000 0.302 115 H C 1.983 177.037 175.328 -0.455 0.000 1.078 115 H CA 1.625 57.090 56.048 -0.971 0.000 1.323 115 H CB -0.215 29.213 29.762 -0.557 0.000 1.381 115 H HN 0.524 nan 8.280 nan 0.000 0.498 116 F N 1.507 121.158 119.950 -0.498 0.000 2.069 116 F HA -0.236 4.294 4.527 0.005 0.000 0.298 116 F C 2.115 177.638 175.800 -0.461 0.000 1.113 116 F CA 1.491 59.127 58.000 -0.606 0.000 1.214 116 F CB -0.639 37.708 39.000 -1.089 0.000 0.978 116 F HN 0.084 nan 8.300 nan 0.000 0.474 117 L N 0.246 121.124 121.223 -0.575 0.000 2.017 117 L HA -0.231 4.113 4.340 0.006 0.000 0.208 117 L C 2.835 179.507 176.870 -0.330 0.000 1.073 117 L CA 1.627 56.158 54.840 -0.515 0.000 0.745 117 L CB -1.210 40.666 42.059 -0.304 0.000 0.894 117 L HN 0.370 nan 8.230 nan 0.000 0.432 118 S N -0.813 114.738 115.700 -0.247 0.000 2.399 118 S HA -0.176 4.298 4.470 0.006 0.000 0.231 118 S C 1.759 176.290 174.600 -0.115 0.000 1.022 118 S CA 0.970 59.099 58.200 -0.118 0.000 0.983 118 S CB -0.363 62.819 63.200 -0.030 0.000 0.803 118 S HN 0.396 nan 8.310 nan 0.000 0.480 119 E N 0.902 120.985 120.200 -0.195 0.000 2.204 119 E HA 0.017 4.371 4.350 0.006 0.000 0.194 119 E C 1.679 178.171 176.600 -0.180 0.000 0.989 119 E CA 0.599 56.898 56.400 -0.168 0.000 0.824 119 E CB -0.305 29.255 29.700 -0.233 0.000 0.756 119 E HN 0.424 nan 8.360 nan 0.000 0.477 120 L N -0.656 120.406 121.223 -0.267 0.000 2.492 120 L HA 0.095 4.438 4.340 0.006 0.000 0.223 120 L C 1.620 178.436 176.870 -0.089 0.000 1.132 120 L CA 1.306 56.025 54.840 -0.202 0.000 0.850 120 L CB -0.208 41.684 42.059 -0.279 0.000 0.966 120 L HN 0.279 nan 8.230 nan 0.000 0.454 121 G N -1.676 107.083 108.800 -0.067 0.000 2.184 121 G HA2 -0.206 3.758 3.960 0.006 0.000 0.206 121 G HA3 -0.206 3.758 3.960 0.006 0.000 0.206 121 G C 0.211 175.124 174.900 0.020 0.000 0.995 121 G CA -0.027 45.067 45.100 -0.010 0.000 0.651 121 G HN 0.051 nan 8.290 nan 0.000 0.511 122 V N 1.250 121.173 119.914 0.014 0.000 2.508 122 V HA 0.350 4.474 4.120 0.006 0.000 0.281 122 V C 1.213 177.332 176.094 0.042 0.000 1.041 122 V CA 0.683 63.014 62.300 0.053 0.000 1.016 122 V CB 1.440 33.312 31.823 0.082 0.000 0.984 122 V HN 0.313 nan 8.190 nan 0.000 0.478 123 K N 2.999 123.447 120.400 0.080 0.000 2.413 123 K HA 0.308 4.632 4.320 0.006 0.000 0.204 123 K C -0.660 176.042 176.600 0.170 0.000 1.041 123 K CA 0.067 56.418 56.287 0.107 0.000 1.082 123 K CB 1.279 33.869 32.500 0.150 0.000 0.871 123 K HN 0.507 nan 8.250 nan 0.000 0.535 124 V N 2.478 122.472 119.914 0.133 0.000 2.376 124 V HA 0.276 4.400 4.120 0.006 0.000 0.287 124 V C -0.866 175.285 176.094 0.094 0.000 1.015 124 V CA -0.970 61.415 62.300 0.143 0.000 0.834 124 V CB 1.465 33.354 31.823 0.111 0.000 1.001 124 V HN 0.071 nan 8.190 nan 0.000 0.428 125 L N 6.748 128.025 121.223 0.091 0.000 2.295 125 L HA 0.835 5.179 4.340 0.006 0.000 0.285 125 L C 0.055 176.968 176.870 0.073 0.000 1.035 125 L CA -0.072 54.806 54.840 0.063 0.000 0.806 125 L CB 1.260 43.352 42.059 0.055 0.000 1.214 125 L HN 0.815 nan 8.230 nan 0.000 0.426 126 R N 3.319 123.857 120.500 0.064 0.000 2.873 126 R HA 1.011 5.355 4.340 0.006 0.000 0.264 126 R C -0.698 175.644 176.300 0.070 0.000 1.026 126 R CA -0.669 55.475 56.100 0.073 0.000 1.002 126 R CB 1.397 31.746 30.300 0.083 0.000 1.174 126 R HN 0.781 nan 8.270 nan 0.000 0.488 127 G N -0.577 108.268 108.800 0.076 0.000 2.476 127 G HA2 0.454 4.418 3.960 0.006 0.000 0.309 127 G HA3 0.454 4.418 3.960 0.006 0.000 0.309 127 G C -1.172 173.771 174.900 0.072 0.000 1.575 127 G CA -0.491 44.655 45.100 0.076 0.000 0.913 127 G HN 0.740 nan 8.290 nan 0.000 0.623 128 G N -0.281 108.570 108.800 0.086 0.000 2.353 128 G HA2 0.653 4.617 3.960 0.006 0.000 0.284 128 G HA3 0.653 4.617 3.960 0.006 0.000 0.284 128 G C 0.803 175.711 174.900 0.013 0.000 1.172 128 G CA 0.626 45.770 45.100 0.073 0.000 0.854 128 G HN 1.515 nan 8.290 nan 0.000 0.485 129 A N 2.209 124.970 122.820 -0.099 0.000 2.108 129 A HA 0.425 4.749 4.320 0.006 0.000 0.206 129 A C 0.042 177.292 177.584 -0.557 0.000 1.212 129 A CA 0.325 52.139 52.037 -0.372 0.000 0.843 129 A CB 0.295 18.936 19.000 -0.598 0.000 0.902 129 A HN 0.609 nan 8.150 nan 0.000 0.477 130 Y N 0.499 120.779 120.300 -0.033 0.000 2.338 130 Y HA 0.464 5.019 4.550 0.008 0.000 0.328 130 Y C 0.010 175.885 175.900 -0.040 0.000 0.965 130 Y CA -0.699 57.367 58.100 -0.056 0.000 1.208 130 Y CB 1.463 39.897 38.460 -0.044 0.000 1.132 130 Y HN -0.138 nan 8.280 nan 0.000 0.469 131 K N 3.333 123.757 120.400 0.040 0.000 2.156 131 K HA 0.337 4.661 4.320 0.006 0.000 0.254 131 K C -1.817 174.798 176.600 0.026 0.000 0.950 131 K CA -1.587 54.721 56.287 0.034 0.000 0.849 131 K CB 1.333 33.841 32.500 0.014 0.000 1.100 131 K HN 0.464 nan 8.250 nan 0.000 0.434 132 P HA -0.227 nan 4.420 nan 0.000 0.216 132 P C 0.240 177.549 177.300 0.016 0.000 1.153 132 P CA 1.730 64.845 63.100 0.025 0.000 0.858 132 P CB -0.270 31.447 31.700 0.028 0.000 0.789 133 R N -0.964 119.546 120.500 0.017 0.000 2.080 133 R HA -0.113 4.230 4.340 0.006 0.000 0.362 133 R C 0.750 177.065 176.300 0.025 0.000 1.156 133 R CA 1.121 57.230 56.100 0.016 0.000 0.964 133 R CB -3.452 26.844 30.300 -0.007 0.000 2.865 133 R HN 0.500 nan 8.270 nan 0.000 0.490 134 T N 0.011 114.586 114.554 0.035 0.000 2.914 134 T HA 0.266 4.620 4.350 0.006 0.000 0.240 134 T C 1.268 175.992 174.700 0.039 0.000 1.025 134 T CA 1.621 63.739 62.100 0.031 0.000 1.198 134 T CB -0.009 68.874 68.868 0.025 0.000 0.892 134 T HN 2.011 nan 8.240 nan 0.000 0.417 135 S N 1.551 117.285 115.700 0.057 0.000 2.687 135 S HA 0.506 4.979 4.470 0.006 0.000 0.283 135 S C -1.947 172.732 174.600 0.131 0.000 1.170 135 S CA -1.287 56.963 58.200 0.084 0.000 1.008 135 S CB 1.325 64.566 63.200 0.068 0.000 1.026 135 S HN 0.299 nan 8.310 nan 0.000 0.541 136 P HA -0.034 nan 4.420 nan 0.000 0.239 136 P C 0.232 177.628 177.300 0.159 0.000 1.184 136 P CA 0.823 64.006 63.100 0.139 0.000 0.760 136 P CB -0.196 31.580 31.700 0.127 0.000 0.884 137 Y N 0.658 120.974 120.300 0.026 0.000 2.490 137 Y HA 0.026 4.581 4.550 0.008 0.000 0.285 137 Y C 1.777 177.710 175.900 0.056 0.000 1.117 137 Y CA 0.102 58.223 58.100 0.035 0.000 1.262 137 Y CB -0.568 37.907 38.460 0.025 0.000 1.043 137 Y HN -0.031 nan 8.280 nan 0.000 0.553 138 S N 0.064 115.885 115.700 0.202 0.000 2.576 138 S HA 0.105 4.579 4.470 0.006 0.000 0.276 138 S C -0.472 174.227 174.600 0.165 0.000 1.339 138 S CA -0.768 57.530 58.200 0.163 0.000 1.039 138 S CB 0.356 63.624 63.200 0.113 0.000 0.902 138 S HN 0.174 nan 8.310 nan 0.000 0.516 139 F N 2.569 122.544 119.950 0.040 0.000 2.472 139 F HA 0.501 5.029 4.527 0.003 0.000 0.364 139 F C 1.155 176.973 175.800 0.029 0.000 1.090 139 F CA -0.002 58.014 58.000 0.027 0.000 1.188 139 F CB 0.561 39.574 39.000 0.023 0.000 1.105 139 F HN 0.821 nan 8.300 nan 0.000 0.536 140 Q N 4.493 123.930 119.800 -0.604 0.000 2.319 140 Q HA 0.510 4.854 4.340 0.006 0.000 0.202 140 Q C 0.925 176.570 176.000 -0.592 0.000 0.896 140 Q CA 0.363 55.910 55.803 -0.426 0.000 0.942 140 Q CB -0.542 28.060 28.738 -0.227 0.000 1.083 140 Q HN 1.672 nan 8.270 nan 0.000 0.510 141 G N -1.045 106.971 108.800 -1.308 0.000 2.663 141 G HA2 -0.115 3.848 3.960 0.006 0.000 0.686 141 G HA3 -0.115 3.848 3.960 0.006 0.000 0.686 141 G C 0.300 174.897 174.900 -0.505 0.000 1.246 141 G CA -0.248 44.374 45.100 -0.797 0.000 0.795 141 G HN 0.597 nan 8.290 nan 0.000 0.627 142 L N 1.905 122.986 121.223 -0.237 0.000 2.554 142 L HA 0.369 4.713 4.340 0.006 0.000 0.226 142 L C 2.259 178.971 176.870 -0.264 0.000 1.137 142 L CA 1.031 55.779 54.840 -0.153 0.000 0.863 142 L CB -1.002 41.042 42.059 -0.025 0.000 0.985 142 L HN 2.033 nan 8.230 nan 0.000 0.451 143 G N 1.101 109.647 108.800 -0.425 0.000 2.547 143 G HA2 -0.427 3.537 3.960 0.006 0.000 0.271 143 G HA3 -0.427 3.537 3.960 0.006 0.000 0.271 143 G C 0.674 175.284 174.900 -0.485 0.000 1.209 143 G CA 0.554 45.348 45.100 -0.509 0.000 0.959 143 G HN 0.363 nan 8.290 nan 0.000 0.563 144 E N -0.108 119.950 120.200 -0.238 0.000 2.160 144 E HA -0.183 4.171 4.350 0.006 0.000 0.195 144 E C 2.412 178.762 176.600 -0.417 0.000 0.991 144 E CA 1.590 57.847 56.400 -0.238 0.000 0.810 144 E CB -0.133 29.514 29.700 -0.088 0.000 0.742 144 E HN 0.355 nan 8.360 nan 0.000 0.466 145 K N -0.118 120.031 120.400 -0.417 0.000 2.057 145 K HA -0.102 4.222 4.320 0.006 0.000 0.207 145 K C 2.112 178.159 176.600 -0.922 0.000 1.049 145 K CA 1.191 57.082 56.287 -0.660 0.000 0.931 145 K CB -0.855 31.328 32.500 -0.528 0.000 0.714 145 K HN 0.293 nan 8.250 nan 0.000 0.440 146 G N 1.552 110.016 108.800 -0.561 0.000 2.446 146 G HA2 -0.241 3.723 3.960 0.006 0.000 0.217 146 G HA3 -0.241 3.723 3.960 0.006 0.000 0.217 146 G C 1.524 176.224 174.900 -0.332 0.000 1.168 146 G CA 0.528 45.422 45.100 -0.343 0.000 0.771 146 G HN 0.122 nan 8.290 nan 0.000 0.551 147 L N 0.878 121.844 121.223 -0.427 0.000 2.013 147 L HA -0.085 4.259 4.340 0.006 0.000 0.212 147 L C 2.792 179.312 176.870 -0.583 0.000 1.073 147 L CA 1.785 56.355 54.840 -0.449 0.000 0.753 147 L CB -1.007 40.723 42.059 -0.548 0.000 0.890 147 L HN 0.390 nan 8.230 nan 0.000 0.432 148 E N -1.937 117.823 120.200 -0.733 0.000 2.072 148 E HA -0.236 4.117 4.350 0.006 0.000 0.191 148 E C 2.185 178.722 176.600 -0.105 0.000 0.985 148 E CA 1.164 57.267 56.400 -0.495 0.000 0.801 148 E CB -0.208 29.236 29.700 -0.427 0.000 0.750 148 E HN 0.410 nan 8.360 nan 0.000 0.452 149 Y N 0.765 120.991 120.300 -0.123 0.000 2.181 149 Y HA -0.157 4.392 4.550 -0.001 0.000 0.288 149 Y C 2.171 178.057 175.900 -0.023 0.000 1.146 149 Y CA 0.567 58.635 58.100 -0.053 0.000 1.164 149 Y CB -0.808 37.625 38.460 -0.045 0.000 0.982 149 Y HN 0.038 nan 8.280 nan 0.000 0.515 150 L N -0.533 120.757 121.223 0.111 0.000 2.012 150 L HA -0.258 4.086 4.340 0.006 0.000 0.210 150 L C 2.710 179.639 176.870 0.097 0.000 1.073 150 L CA 1.670 56.562 54.840 0.087 0.000 0.748 150 L CB -0.401 41.689 42.059 0.051 0.000 0.891 150 L HN 0.070 nan 8.230 nan 0.000 0.431 151 R N 0.635 121.197 120.500 0.103 0.000 2.081 151 R HA -0.165 4.179 4.340 0.006 0.000 0.235 151 R C 2.014 178.373 176.300 0.099 0.000 1.131 151 R CA 1.654 57.836 56.100 0.137 0.000 0.960 151 R CB -0.427 30.029 30.300 0.260 0.000 0.856 151 R HN 0.392 nan 8.270 nan 0.000 0.436 152 E N -0.320 119.942 120.200 0.103 0.000 2.051 152 E HA -0.162 4.191 4.350 0.006 0.000 0.192 152 E C 1.945 178.572 176.600 0.044 0.000 0.991 152 E CA 1.343 57.784 56.400 0.069 0.000 0.799 152 E CB -0.243 29.511 29.700 0.090 0.000 0.748 152 E HN 0.466 nan 8.360 nan 0.000 0.449 153 A N 1.649 124.524 122.820 0.092 0.000 1.858 153 A HA -0.144 4.180 4.320 0.006 0.000 0.216 153 A C 2.434 180.112 177.584 0.157 0.000 1.190 153 A CA 1.851 53.979 52.037 0.152 0.000 0.617 153 A CB -0.796 18.300 19.000 0.160 0.000 0.827 153 A HN 0.298 nan 8.150 nan 0.000 0.443 154 A N -0.079 122.800 122.820 0.099 0.000 1.908 154 A HA -0.215 4.109 4.320 0.006 0.000 0.218 154 A C 1.795 179.374 177.584 -0.010 0.000 1.181 154 A CA 2.057 54.126 52.037 0.054 0.000 0.627 154 A CB -0.702 18.320 19.000 0.037 0.000 0.818 154 A HN 0.467 nan 8.150 nan 0.000 0.445 155 D N -0.639 119.748 120.400 -0.022 0.000 2.117 155 D HA -0.151 4.493 4.640 0.006 0.000 0.197 155 D C 1.906 178.133 176.300 -0.122 0.000 0.987 155 D CA 1.617 55.578 54.000 -0.064 0.000 0.829 155 D CB -0.236 40.540 40.800 -0.039 0.000 0.961 155 D HN 0.605 nan 8.370 nan 0.000 0.460 156 K N -0.579 119.709 120.400 -0.186 0.000 2.148 156 K HA -0.132 4.191 4.320 0.006 0.000 0.204 156 K C 0.669 176.946 176.600 -0.539 0.000 1.050 156 K CA 0.980 57.011 56.287 -0.425 0.000 0.942 156 K CB 0.032 32.144 32.500 -0.647 0.000 0.724 156 K HN 0.188 nan 8.250 nan 0.000 0.446 157 Y N -0.222 120.042 120.300 -0.059 0.000 2.681 157 Y HA 0.301 4.854 4.550 0.005 0.000 0.267 157 Y C 0.570 176.428 175.900 -0.070 0.000 1.166 157 Y CA -0.200 57.869 58.100 -0.051 0.000 1.209 157 Y CB 0.975 39.420 38.460 -0.026 0.000 1.161 157 Y HN 0.189 nan 8.280 nan 0.000 0.534 158 G N 1.460 110.247 108.800 -0.021 0.000 2.371 158 G HA2 -0.304 3.660 3.960 0.006 0.000 0.299 158 G HA3 -0.304 3.660 3.960 0.006 0.000 0.299 158 G C -0.185 174.617 174.900 -0.164 0.000 1.014 158 G CA 0.320 45.357 45.100 -0.105 0.000 1.097 158 G HN 0.335 nan 8.290 nan 0.000 0.512 159 M N -1.327 118.172 119.600 -0.169 0.000 2.724 159 M HA 0.670 5.154 4.480 0.006 0.000 0.310 159 M C -0.195 175.922 176.300 -0.305 0.000 1.217 159 M CA -1.026 54.173 55.300 -0.168 0.000 0.894 159 M CB 1.708 34.309 32.600 0.001 0.000 1.719 159 M HN 0.105 nan 8.290 nan 0.000 0.479 160 Y N -0.311 120.012 120.300 0.038 0.000 2.453 160 Y HA 0.611 5.165 4.550 0.007 0.000 0.326 160 Y C -0.149 175.776 175.900 0.042 0.000 1.186 160 Y CA -0.887 57.234 58.100 0.034 0.000 1.200 160 Y CB 1.229 39.701 38.460 0.020 0.000 1.247 160 Y HN 0.245 nan 8.280 nan 0.000 0.482 161 V N 2.854 122.895 119.914 0.211 0.000 2.417 161 V HA 0.486 4.610 4.120 0.006 0.000 0.291 161 V C -0.760 175.405 176.094 0.119 0.000 1.024 161 V CA -0.867 61.517 62.300 0.139 0.000 0.861 161 V CB 1.429 33.326 31.823 0.123 0.000 0.985 161 V HN 0.496 nan 8.190 nan 0.000 0.436 162 V N 3.807 123.780 119.914 0.099 0.000 2.448 162 V HA 0.753 4.877 4.120 0.006 0.000 0.295 162 V C -0.030 176.111 176.094 0.079 0.000 1.025 162 V CA -0.193 62.156 62.300 0.081 0.000 0.859 162 V CB 1.822 33.690 31.823 0.073 0.000 0.988 162 V HN 0.957 nan 8.190 nan 0.000 0.431 163 T N 3.094 117.694 114.554 0.077 0.000 2.894 163 T HA 0.421 4.775 4.350 0.006 0.000 0.309 163 T C -1.233 173.518 174.700 0.085 0.000 1.208 163 T CA -0.487 61.662 62.100 0.081 0.000 1.016 163 T CB 2.013 70.928 68.868 0.078 0.000 1.192 163 T HN 0.871 nan 8.240 nan 0.000 0.491 164 E N 1.541 121.800 120.200 0.099 0.000 2.242 164 E HA 0.666 5.020 4.350 0.006 0.000 0.275 164 E C -0.852 175.820 176.600 0.120 0.000 1.002 164 E CA -0.845 55.610 56.400 0.092 0.000 0.841 164 E CB 1.238 30.985 29.700 0.079 0.000 1.109 164 E HN 0.696 nan 8.360 nan 0.000 0.394 165 A N 5.026 127.879 122.820 0.055 0.000 2.280 165 A HA 0.186 4.510 4.320 0.006 0.000 0.320 165 A C 0.353 177.918 177.584 -0.032 0.000 1.366 165 A CA -0.502 51.530 52.037 -0.008 0.000 0.938 165 A CB 0.560 19.535 19.000 -0.043 0.000 1.157 165 A HN 0.746 nan 8.150 nan 0.000 0.536 166 L N 3.227 124.417 121.223 -0.055 0.000 2.109 166 L HA 0.249 4.592 4.340 0.006 0.000 0.207 166 L C 1.095 177.919 176.870 -0.077 0.000 1.086 166 L CA 2.049 56.865 54.840 -0.040 0.000 0.760 166 L CB -0.163 41.894 42.059 -0.002 0.000 0.910 166 L HN 0.687 nan 8.230 nan 0.000 0.437 167 G N -2.296 106.421 108.800 -0.138 0.000 2.642 167 G HA2 0.337 4.301 3.960 0.006 0.000 0.293 167 G HA3 0.337 4.301 3.960 0.006 0.000 0.293 167 G C 0.026 174.863 174.900 -0.106 0.000 1.341 167 G CA -0.247 44.787 45.100 -0.110 0.000 0.916 167 G HN 0.129 nan 8.290 nan 0.000 0.474 168 E N -0.131 120.034 120.200 -0.058 0.000 2.118 168 E HA -0.141 4.213 4.350 0.006 0.000 0.195 168 E C 1.050 177.628 176.600 -0.038 0.000 0.992 168 E CA 1.259 57.645 56.400 -0.024 0.000 0.804 168 E CB 0.191 29.892 29.700 0.002 0.000 0.741 168 E HN 0.404 nan 8.360 nan 0.000 0.458 169 D N 0.668 121.026 120.400 -0.071 0.000 2.371 169 D HA -0.082 4.561 4.640 0.006 0.000 0.221 169 D C 0.806 177.027 176.300 -0.132 0.000 0.986 169 D CA 0.652 54.608 54.000 -0.074 0.000 0.899 169 D CB -0.047 40.710 40.800 -0.070 0.000 0.902 169 D HN 0.165 nan 8.370 nan 0.000 0.530 170 D N -0.211 120.057 120.400 -0.219 0.000 2.346 170 D HA -0.036 4.608 4.640 0.006 0.000 0.206 170 D C 2.109 178.309 176.300 -0.166 0.000 1.001 170 D CA -0.176 53.620 54.000 -0.341 0.000 0.871 170 D CB 0.233 40.641 40.800 -0.653 0.000 0.943 170 D HN 0.074 nan 8.370 nan 0.000 0.518 171 L N 1.456 122.615 121.223 -0.107 0.000 1.978 171 L HA -0.139 4.204 4.340 0.006 0.000 0.218 171 L C -0.503 176.221 176.870 -0.244 0.000 1.075 171 L CA 2.144 56.906 54.840 -0.130 0.000 0.767 171 L CB -2.104 39.981 42.059 0.043 0.000 0.890 171 L HN 0.031 nan 8.230 nan 0.000 0.434 172 P HA -0.185 nan 4.420 nan 0.000 0.214 172 P C 1.645 178.912 177.300 -0.054 0.000 1.163 172 P CA 1.435 64.521 63.100 -0.022 0.000 0.889 172 P CB -0.006 31.740 31.700 0.077 0.000 0.790 173 K N -0.430 119.985 120.400 0.025 0.000 2.009 173 K HA -0.074 4.250 4.320 0.006 0.000 0.210 173 K C 2.113 178.814 176.600 0.168 0.000 1.049 173 K CA 1.064 57.438 56.287 0.146 0.000 0.929 173 K CB -1.473 31.150 32.500 0.205 0.000 0.714 173 K HN 0.052 nan 8.250 nan 0.000 0.440 174 V N 1.645 121.606 119.914 0.078 0.000 2.392 174 V HA -0.255 3.869 4.120 0.006 0.000 0.249 174 V C 2.455 178.535 176.094 -0.022 0.000 1.059 174 V CA 2.017 64.360 62.300 0.071 0.000 1.051 174 V CB -0.811 31.030 31.823 0.030 0.000 0.658 174 V HN 0.314 nan 8.190 nan 0.000 0.455 175 A N -0.520 122.174 122.820 -0.209 0.000 1.969 175 A HA -0.238 4.085 4.320 0.006 0.000 0.218 175 A C 2.284 179.795 177.584 -0.122 0.000 1.169 175 A CA 1.746 53.615 52.037 -0.279 0.000 0.635 175 A CB -0.439 18.097 19.000 -0.772 0.000 0.810 175 A HN 0.647 nan 8.150 nan 0.000 0.445 176 E N -1.706 118.430 120.200 -0.106 0.000 2.106 176 E HA -0.196 4.158 4.350 0.006 0.000 0.192 176 E C 1.357 177.783 176.600 -0.290 0.000 0.984 176 E CA 1.409 57.687 56.400 -0.202 0.000 0.806 176 E CB -0.152 29.378 29.700 -0.283 0.000 0.750 176 E HN 0.763 nan 8.360 nan 0.000 0.458 177 Y N -0.519 119.776 120.300 -0.008 0.000 2.535 177 Y HA 0.390 4.943 4.550 0.006 0.000 0.266 177 Y C 0.782 176.694 175.900 0.019 0.000 1.088 177 Y CA 0.135 58.239 58.100 0.007 0.000 1.285 177 Y CB 0.525 38.987 38.460 0.003 0.000 1.166 177 Y HN 0.011 nan 8.280 nan 0.000 0.525 178 A N 0.203 123.111 122.820 0.148 0.000 2.293 178 A HA 0.246 4.569 4.320 0.006 0.000 0.302 178 A C 0.494 178.127 177.584 0.082 0.000 1.119 178 A CA -0.285 51.817 52.037 0.109 0.000 0.823 178 A CB 0.411 19.462 19.000 0.085 0.000 1.097 178 A HN 0.296 nan 8.150 nan 0.000 0.491 179 D N 0.176 120.636 120.400 0.100 0.000 2.277 179 D HA 0.134 4.777 4.640 0.006 0.000 0.209 179 D C 0.036 176.366 176.300 0.050 0.000 0.970 179 D CA 1.263 55.318 54.000 0.091 0.000 0.874 179 D CB 0.311 41.205 40.800 0.156 0.000 0.982 179 D HN 0.492 nan 8.370 nan 0.000 0.504 180 I N 1.622 122.223 120.570 0.051 0.000 2.465 180 I HA 0.279 4.453 4.170 0.006 0.000 0.291 180 I C -0.377 175.764 176.117 0.039 0.000 1.014 180 I CA -0.691 60.629 61.300 0.035 0.000 1.093 180 I CB 2.761 40.778 38.000 0.028 0.000 1.267 180 I HN -0.313 nan 8.210 nan 0.000 0.431 181 I N 5.613 126.202 120.570 0.031 0.000 2.315 181 I HA 0.244 4.418 4.170 0.006 0.000 0.291 181 I C 0.025 176.165 176.117 0.040 0.000 1.006 181 I CA -0.322 60.994 61.300 0.027 0.000 1.265 181 I CB 1.181 39.186 38.000 0.008 0.000 1.387 181 I HN 0.605 nan 8.210 nan 0.000 0.475 182 Q N 6.806 126.633 119.800 0.045 0.000 2.241 182 Q HA 0.456 4.800 4.340 0.006 0.000 0.254 182 Q C -1.223 174.802 176.000 0.041 0.000 0.917 182 Q CA -0.716 55.116 55.803 0.048 0.000 0.919 182 Q CB 1.556 30.327 28.738 0.054 0.000 1.237 182 Q HN 0.502 nan 8.270 nan 0.000 0.434 183 I N 3.674 124.269 120.570 0.040 0.000 2.339 183 I HA 0.351 4.525 4.170 0.006 0.000 0.290 183 I C 0.833 176.957 176.117 0.011 0.000 0.994 183 I CA -0.260 61.055 61.300 0.025 0.000 1.191 183 I CB 0.633 38.651 38.000 0.029 0.000 1.343 183 I HN 0.797 nan 8.210 nan 0.000 0.458 184 G N 3.808 112.605 108.800 -0.004 0.000 2.667 184 G HA2 0.335 4.299 3.960 0.006 0.000 0.250 184 G HA3 0.335 4.299 3.960 0.006 0.000 0.250 184 G C 0.912 175.789 174.900 -0.038 0.000 1.212 184 G CA 0.183 45.269 45.100 -0.023 0.000 0.874 184 G HN 0.755 nan 8.290 nan 0.000 0.561 185 A N 0.248 123.041 122.820 -0.044 0.000 1.969 185 A HA 0.135 4.459 4.320 0.006 0.000 0.218 185 A C 2.723 180.276 177.584 -0.052 0.000 1.169 185 A CA 2.218 54.228 52.037 -0.046 0.000 0.635 185 A CB -0.681 18.333 19.000 0.023 0.000 0.810 185 A HN 1.017 nan 8.150 nan 0.000 0.445 186 R N 0.329 120.833 120.500 0.007 0.000 2.189 186 R HA -0.049 4.295 4.340 0.006 0.000 0.223 186 R C 1.324 177.577 176.300 -0.077 0.000 1.092 186 R CA 1.678 57.779 56.100 0.001 0.000 0.989 186 R CB -1.515 28.813 30.300 0.046 0.000 0.876 186 R HN 0.799 nan 8.270 nan 0.000 0.457 187 N N -0.430 118.219 118.700 -0.084 0.000 2.238 187 N HA 0.301 5.044 4.740 0.006 0.000 0.222 187 N C 1.480 176.894 175.510 -0.161 0.000 1.133 187 N CA 0.342 53.323 53.050 -0.115 0.000 0.854 187 N CB 0.825 39.266 38.487 -0.076 0.000 1.041 187 N HN 0.477 nan 8.380 nan 0.000 0.510 188 A N 0.356 123.072 122.820 -0.173 0.000 1.978 188 A HA -0.184 4.140 4.320 0.006 0.000 0.220 188 A C 2.042 179.449 177.584 -0.295 0.000 1.170 188 A CA 1.475 53.406 52.037 -0.176 0.000 0.636 188 A CB -0.064 18.825 19.000 -0.185 0.000 0.810 188 A HN 0.225 nan 8.150 nan 0.000 0.448 189 Q N -0.670 118.889 119.800 -0.402 0.000 2.282 189 Q HA 0.133 4.476 4.340 0.006 0.000 0.206 189 Q C 0.147 175.585 176.000 -0.938 0.000 0.878 189 Q CA -0.149 55.234 55.803 -0.699 0.000 0.944 189 Q CB 0.156 28.629 28.738 -0.440 0.000 1.100 189 Q HN 0.536 nan 8.270 nan 0.000 0.509 190 N N 0.411 118.772 118.700 -0.565 0.000 2.739 190 N HA -0.006 4.738 4.740 0.006 0.000 0.266 190 N C -0.296 175.003 175.510 -0.352 0.000 1.168 190 N CA 0.105 52.927 53.050 -0.380 0.000 1.055 190 N CB -0.112 38.261 38.487 -0.190 0.000 1.393 190 N HN 0.074 nan 8.380 nan 0.000 0.514 191 F N 1.642 121.471 119.950 -0.201 0.000 2.186 191 F HA -0.003 4.528 4.527 0.006 0.000 0.299 191 F C 2.200 177.945 175.800 -0.092 0.000 1.090 191 F CA 0.631 58.411 58.000 -0.365 0.000 1.307 191 F CB -0.015 38.597 39.000 -0.647 0.000 1.019 191 F HN 0.320 nan 8.300 nan 0.000 0.489 192 R N 0.142 120.720 120.500 0.130 0.000 2.083 192 R HA -0.169 4.175 4.340 0.006 0.000 0.237 192 R C 2.255 178.622 176.300 0.112 0.000 1.137 192 R CA 1.097 57.273 56.100 0.128 0.000 0.951 192 R CB -1.424 28.921 30.300 0.075 0.000 0.851 192 R HN 0.292 nan 8.270 nan 0.000 0.434 193 L N 1.106 122.363 121.223 0.057 0.000 2.093 193 L HA -0.077 4.267 4.340 0.006 0.000 0.208 193 L C 2.188 179.116 176.870 0.096 0.000 1.085 193 L CA 1.420 56.290 54.840 0.051 0.000 0.755 193 L CB -0.506 41.552 42.059 -0.002 0.000 0.904 193 L HN 0.090 nan 8.230 nan 0.000 0.435 194 L N -0.935 120.357 121.223 0.115 0.000 1.976 194 L HA -0.221 4.123 4.340 0.006 0.000 0.209 194 L C 2.719 179.757 176.870 0.278 0.000 1.071 194 L CA 1.683 56.641 54.840 0.197 0.000 0.746 194 L CB -0.960 41.242 42.059 0.238 0.000 0.890 194 L HN 0.494 nan 8.230 nan 0.000 0.432 195 S N -0.215 115.720 115.700 0.393 0.000 2.370 195 S HA -0.235 4.239 4.470 0.006 0.000 0.226 195 S C 1.925 176.612 174.600 0.144 0.000 1.033 195 S CA 1.202 59.566 58.200 0.272 0.000 1.011 195 S CB -0.363 63.009 63.200 0.286 0.000 0.852 195 S HN 0.358 nan 8.310 nan 0.000 0.457 196 K N 1.594 122.084 120.400 0.149 0.000 2.057 196 K HA 0.158 4.482 4.320 0.006 0.000 0.206 196 K C 2.590 179.326 176.600 0.225 0.000 1.050 196 K CA 1.024 57.391 56.287 0.133 0.000 0.935 196 K CB -0.536 32.047 32.500 0.139 0.000 0.715 196 K HN 0.489 nan 8.250 nan 0.000 0.439 197 A N 1.112 124.061 122.820 0.214 0.000 1.933 197 A HA -0.098 4.226 4.320 0.006 0.000 0.218 197 A C 2.255 179.985 177.584 0.243 0.000 1.175 197 A CA 1.872 54.045 52.037 0.227 0.000 0.628 197 A CB -0.878 18.202 19.000 0.133 0.000 0.814 197 A HN 0.427 nan 8.150 nan 0.000 0.444 198 G N -0.643 108.259 108.800 0.170 0.000 2.920 198 G HA2 0.096 4.060 3.960 0.006 0.000 0.208 198 G HA3 0.096 4.060 3.960 0.006 0.000 0.208 198 G C 1.445 176.394 174.900 0.082 0.000 1.159 198 G CA 1.097 46.269 45.100 0.119 0.000 0.784 198 G HN 0.806 nan 8.290 nan 0.000 0.535 199 S N -0.861 114.872 115.700 0.054 0.000 2.593 199 S HA 0.145 4.618 4.470 0.006 0.000 0.217 199 S C 1.258 175.743 174.600 -0.191 0.000 0.966 199 S CA -0.313 57.828 58.200 -0.099 0.000 0.914 199 S CB -0.373 62.711 63.200 -0.193 0.000 0.776 199 S HN 0.356 nan 8.310 nan 0.000 0.523 200 Y N 2.185 122.492 120.300 0.011 0.000 2.470 200 Y HA 0.377 4.931 4.550 0.007 0.000 0.284 200 Y C 0.848 176.752 175.900 0.006 0.000 1.188 200 Y CA -0.720 57.385 58.100 0.009 0.000 1.269 200 Y CB -0.444 38.025 38.460 0.015 0.000 1.094 200 Y HN 0.225 nan 8.280 nan 0.000 0.518 201 N N 0.880 119.640 118.700 0.101 0.000 2.708 201 N HA -0.235 4.509 4.740 0.006 0.000 0.249 201 N C -0.527 175.025 175.510 0.070 0.000 1.097 201 N CA 1.066 54.153 53.050 0.062 0.000 0.710 201 N CB -0.833 37.676 38.487 0.035 0.000 1.032 201 N HN 0.455 nan 8.380 nan 0.000 0.551 202 K N 0.154 120.609 120.400 0.093 0.000 2.281 202 K HA 0.488 4.811 4.320 0.006 0.000 0.242 202 K C -2.581 174.046 176.600 0.046 0.000 0.971 202 K CA -1.822 54.503 56.287 0.063 0.000 0.834 202 K CB 1.401 33.942 32.500 0.068 0.000 1.181 202 K HN -0.224 nan 8.250 nan 0.000 0.435 203 P HA 0.003 nan 4.420 nan 0.000 0.264 203 P C -0.946 176.369 177.300 0.024 0.000 1.193 203 P CA -0.118 62.987 63.100 0.009 0.000 0.763 203 P CB 0.471 32.160 31.700 -0.017 0.000 0.810 204 V N 5.485 125.417 119.914 0.029 0.000 2.435 204 V HA 0.302 4.426 4.120 0.006 0.000 0.290 204 V C 0.284 176.399 176.094 0.036 0.000 1.030 204 V CA -0.668 61.656 62.300 0.041 0.000 0.881 204 V CB 1.543 33.401 31.823 0.058 0.000 0.983 204 V HN 0.425 nan 8.190 nan 0.000 0.445 205 L N 5.819 127.069 121.223 0.044 0.000 2.265 205 L HA 0.571 4.915 4.340 0.006 0.000 0.289 205 L C -0.940 175.975 176.870 0.076 0.000 1.033 205 L CA -0.578 54.293 54.840 0.053 0.000 0.814 205 L CB 1.124 43.213 42.059 0.050 0.000 1.203 205 L HN 0.567 nan 8.230 nan 0.000 0.423 206 L N 5.759 127.047 121.223 0.107 0.000 2.276 206 L HA 0.414 4.758 4.340 0.006 0.000 0.286 206 L C -0.477 176.543 176.870 0.249 0.000 1.024 206 L CA -0.125 54.816 54.840 0.167 0.000 0.826 206 L CB 1.096 43.264 42.059 0.181 0.000 1.211 206 L HN 0.498 nan 8.230 nan 0.000 0.422 207 K N 4.406 124.879 120.400 0.123 0.000 2.234 207 K HA 0.330 4.653 4.320 0.006 0.000 0.282 207 K C -0.098 176.391 176.600 -0.186 0.000 1.039 207 K CA -0.508 55.784 56.287 0.009 0.000 0.928 207 K CB 0.888 33.369 32.500 -0.031 0.000 1.039 207 K HN 0.498 nan 8.250 nan 0.000 0.470 208 R N 1.907 122.034 120.500 -0.622 0.000 2.522 208 R HA 0.025 4.369 4.340 0.006 0.000 0.284 208 R C -0.001 176.023 176.300 -0.460 0.000 1.032 208 R CA -0.021 55.426 56.100 -1.087 0.000 1.049 208 R CB 0.343 29.790 30.300 -1.421 0.000 0.956 208 R HN 0.819 nan 8.270 nan 0.000 0.422 209 G N 3.574 112.146 108.800 -0.381 0.000 2.441 209 G HA2 0.036 3.999 3.960 0.006 0.000 0.243 209 G HA3 0.036 3.999 3.960 0.006 0.000 0.243 209 G C 0.570 175.291 174.900 -0.299 0.000 1.281 209 G CA -0.661 44.236 45.100 -0.338 0.000 0.854 209 G HN 0.783 nan 8.290 nan 0.000 0.560 210 F N 1.108 120.978 119.950 -0.133 0.000 2.641 210 F HA 0.050 4.580 4.527 0.006 0.000 0.298 210 F C 2.010 177.764 175.800 -0.077 0.000 1.146 210 F CA 0.542 58.481 58.000 -0.102 0.000 1.464 210 F CB -0.171 38.782 39.000 -0.078 0.000 1.101 210 F HN 0.352 nan 8.300 nan 0.000 0.585 211 M N 0.050 119.376 119.600 -0.456 0.000 2.367 211 M HA 0.321 4.805 4.480 0.006 0.000 0.256 211 M C -0.925 175.275 176.300 -0.167 0.000 1.091 211 M CA 0.450 55.586 55.300 -0.273 0.000 1.049 211 M CB -1.396 30.968 32.600 -0.393 0.000 1.406 211 M HN 0.085 nan 8.290 nan 0.000 0.498 212 N N 2.326 120.918 118.700 -0.180 0.000 2.498 212 N HA 0.346 5.090 4.740 0.006 0.000 0.287 212 N C -0.064 175.424 175.510 -0.037 0.000 1.097 212 N CA -0.159 52.833 53.050 -0.098 0.000 0.973 212 N CB 1.430 39.856 38.487 -0.102 0.000 1.153 212 N HN 0.269 nan 8.380 nan 0.000 0.472 213 T N -1.205 113.359 114.554 0.017 0.000 2.766 213 T HA 0.201 4.555 4.350 0.006 0.000 0.295 213 T C 1.535 176.300 174.700 0.108 0.000 1.024 213 T CA -0.514 61.618 62.100 0.054 0.000 1.018 213 T CB 0.491 69.397 68.868 0.064 0.000 1.002 213 T HN 0.336 nan 8.240 nan 0.000 0.532 214 I N 0.315 120.961 120.570 0.126 0.000 2.163 214 I HA -0.176 3.998 4.170 0.006 0.000 0.243 214 I C 2.905 179.119 176.117 0.161 0.000 1.085 214 I CA 1.945 63.354 61.300 0.183 0.000 1.347 214 I CB -0.489 37.592 38.000 0.135 0.000 1.044 214 I HN 0.899 nan 8.210 nan 0.000 0.408 215 E N 1.309 121.599 120.200 0.150 0.000 2.038 215 E HA -0.279 4.075 4.350 0.006 0.000 0.195 215 E C 2.023 178.727 176.600 0.172 0.000 1.000 215 E CA 1.696 58.213 56.400 0.194 0.000 0.803 215 E CB -0.008 29.812 29.700 0.199 0.000 0.750 215 E HN 0.500 nan 8.360 nan 0.000 0.448 216 E N -0.308 119.985 120.200 0.156 0.000 2.110 216 E HA -0.190 4.163 4.350 0.006 0.000 0.193 216 E C 1.909 178.630 176.600 0.200 0.000 0.988 216 E CA 0.898 57.391 56.400 0.155 0.000 0.804 216 E CB -0.263 29.500 29.700 0.106 0.000 0.745 216 E HN 0.291 nan 8.360 nan 0.000 0.458 217 F N 1.468 121.416 119.950 -0.004 0.000 2.095 217 F HA -0.153 4.377 4.527 0.006 0.000 0.298 217 F C 1.821 177.591 175.800 -0.050 0.000 1.104 217 F CA 1.306 59.289 58.000 -0.029 0.000 1.232 217 F CB -0.434 38.543 39.000 -0.037 0.000 0.987 217 F HN -0.058 nan 8.300 nan 0.000 0.475 218 L N -0.934 120.197 121.223 -0.153 0.000 2.156 218 L HA -0.207 4.136 4.340 0.006 0.000 0.208 218 L C 2.384 179.131 176.870 -0.205 0.000 1.095 218 L CA 0.353 54.938 54.840 -0.425 0.000 0.770 218 L CB -0.639 40.941 42.059 -0.798 0.000 0.914 218 L HN 0.130 nan 8.230 nan 0.000 0.439 219 L N -0.575 120.664 121.223 0.026 0.000 2.042 219 L HA -0.216 4.128 4.340 0.006 0.000 0.210 219 L C 2.705 179.697 176.870 0.203 0.000 1.076 219 L CA 1.619 56.560 54.840 0.169 0.000 0.749 219 L CB -0.884 41.305 42.059 0.217 0.000 0.893 219 L HN 0.111 nan 8.230 nan 0.000 0.432 220 S N -0.772 115.053 115.700 0.207 0.000 2.368 220 S HA -0.201 4.273 4.470 0.006 0.000 0.225 220 S C 2.163 176.881 174.600 0.196 0.000 1.030 220 S CA 1.122 59.479 58.200 0.261 0.000 0.999 220 S CB -0.461 62.860 63.200 0.201 0.000 0.844 220 S HN 0.526 nan 8.310 nan 0.000 0.459 221 A N 1.374 124.217 122.820 0.038 0.000 1.883 221 A HA -0.180 4.144 4.320 0.006 0.000 0.217 221 A C 2.022 179.622 177.584 0.028 0.000 1.186 221 A CA 2.017 54.033 52.037 -0.034 0.000 0.624 221 A CB -0.737 18.126 19.000 -0.227 0.000 0.822 221 A HN 0.478 nan 8.150 nan 0.000 0.444 222 E N -1.211 119.018 120.200 0.047 0.000 2.118 222 E HA -0.234 4.119 4.350 0.006 0.000 0.195 222 E C 1.718 178.394 176.600 0.126 0.000 0.992 222 E CA 1.664 58.123 56.400 0.098 0.000 0.804 222 E CB -0.516 29.290 29.700 0.176 0.000 0.741 222 E HN 0.690 nan 8.360 nan 0.000 0.458 223 Y N 0.423 120.761 120.300 0.064 0.000 2.128 223 Y HA -0.229 4.325 4.550 0.006 0.000 0.284 223 Y C 1.922 177.847 175.900 0.041 0.000 1.154 223 Y CA 2.190 60.319 58.100 0.049 0.000 1.149 223 Y CB -0.121 38.415 38.460 0.127 0.000 0.976 223 Y HN 0.075 nan 8.280 nan 0.000 0.505 224 I N -0.197 120.479 120.570 0.176 0.000 2.179 224 I HA -0.337 3.837 4.170 0.006 0.000 0.242 224 I C 2.694 178.804 176.117 -0.011 0.000 1.088 224 I CA 1.182 62.527 61.300 0.075 0.000 1.357 224 I CB -0.887 37.175 38.000 0.104 0.000 1.051 224 I HN 0.306 nan 8.210 nan 0.000 0.409 225 A N 0.956 123.777 122.820 0.002 0.000 1.948 225 A HA -0.248 4.076 4.320 0.006 0.000 0.220 225 A C 2.071 179.630 177.584 -0.043 0.000 1.177 225 A CA 2.025 54.059 52.037 -0.006 0.000 0.636 225 A CB -0.726 18.285 19.000 0.018 0.000 0.815 225 A HN 0.445 nan 8.150 nan 0.000 0.449 226 N N 0.378 119.020 118.700 -0.096 0.000 2.244 226 N HA -0.097 4.646 4.740 0.006 0.000 0.183 226 N C 1.555 176.954 175.510 -0.185 0.000 1.016 226 N CA 1.507 54.458 53.050 -0.166 0.000 0.866 226 N CB -0.302 38.027 38.487 -0.263 0.000 0.980 226 N HN 0.597 nan 8.380 nan 0.000 0.430 227 S N -0.846 114.736 115.700 -0.197 0.000 2.803 227 S HA 0.316 4.790 4.470 0.006 0.000 0.228 227 S C 1.321 175.868 174.600 -0.088 0.000 0.953 227 S CA 0.372 58.475 58.200 -0.161 0.000 0.983 227 S CB -0.102 63.001 63.200 -0.163 0.000 0.784 227 S HN 0.422 nan 8.310 nan 0.000 0.498 228 G N 1.191 109.950 108.800 -0.069 0.000 2.241 228 G HA2 -0.269 3.695 3.960 0.006 0.000 0.244 228 G HA3 -0.269 3.695 3.960 0.006 0.000 0.244 228 G C -0.038 174.852 174.900 -0.016 0.000 0.998 228 G CA -0.021 45.056 45.100 -0.038 0.000 0.621 228 G HN 0.632 nan 8.290 nan 0.000 0.519 229 N N 1.137 119.829 118.700 -0.013 0.000 2.457 229 N HA 0.507 5.251 4.740 0.006 0.000 0.250 229 N C 1.087 176.603 175.510 0.010 0.000 0.982 229 N CA 0.524 53.578 53.050 0.006 0.000 0.941 229 N CB 1.218 39.716 38.487 0.019 0.000 1.120 229 N HN 0.384 nan 8.380 nan 0.000 0.505 230 T N -0.360 114.201 114.554 0.013 0.000 3.176 230 T HA 0.241 4.595 4.350 0.006 0.000 0.263 230 T C 0.229 174.932 174.700 0.005 0.000 1.021 230 T CA -0.178 61.931 62.100 0.015 0.000 0.905 230 T CB -0.289 68.597 68.868 0.030 0.000 1.057 230 T HN 0.306 nan 8.240 nan 0.000 0.558 231 K N 2.160 122.563 120.400 0.004 0.000 2.502 231 K HA 0.418 4.742 4.320 0.006 0.000 0.244 231 K C -0.622 175.971 176.600 -0.011 0.000 1.249 231 K CA -0.096 56.188 56.287 -0.004 0.000 1.193 231 K CB -0.153 32.347 32.500 -0.000 0.000 1.674 231 K HN 0.508 nan 8.250 nan 0.000 0.302 232 I N 2.523 123.076 120.570 -0.028 0.000 2.378 232 I HA 0.356 4.530 4.170 0.006 0.000 0.291 232 I C -0.151 175.933 176.117 -0.055 0.000 0.992 232 I CA -0.911 60.366 61.300 -0.038 0.000 1.154 232 I CB 1.506 39.470 38.000 -0.060 0.000 1.315 232 I HN 0.175 nan 8.210 nan 0.000 0.448 233 I N 6.957 127.511 120.570 -0.028 0.000 2.355 233 I HA 0.364 4.537 4.170 0.006 0.000 0.288 233 I C -0.315 175.813 176.117 0.018 0.000 0.999 233 I CA -0.525 60.765 61.300 -0.017 0.000 1.163 233 I CB 1.317 39.315 38.000 -0.003 0.000 1.316 233 I HN 0.326 nan 8.210 nan 0.000 0.454 234 L N 5.762 126.993 121.223 0.013 0.000 2.375 234 L HA 0.469 4.813 4.340 0.006 0.000 0.271 234 L C -0.304 176.694 176.870 0.212 0.000 1.107 234 L CA -0.457 54.442 54.840 0.099 0.000 0.806 234 L CB 1.623 43.625 42.059 -0.095 0.000 1.146 234 L HN 0.627 nan 8.230 nan 0.000 0.447 235 C N 2.784 122.287 119.300 0.339 0.000 2.381 235 C HA 0.403 4.867 4.460 0.006 0.000 0.328 235 C C -0.042 175.037 174.990 0.150 0.000 1.190 235 C CA -0.677 58.462 59.018 0.202 0.000 1.369 235 C CB 0.931 28.745 27.740 0.122 0.000 2.029 235 C HN 0.868 nan 8.230 nan 0.000 0.448 236 E N 4.183 124.460 120.200 0.129 0.000 2.316 236 E HA 0.311 4.665 4.350 0.006 0.000 0.275 236 E C 0.767 177.376 176.600 0.014 0.000 1.029 236 E CA 0.354 56.777 56.400 0.038 0.000 0.871 236 E CB 0.527 30.273 29.700 0.077 0.000 1.022 236 E HN 0.723 nan 8.360 nan 0.000 0.418 237 R N 3.048 123.528 120.500 -0.034 0.000 2.541 237 R HA 0.260 4.604 4.340 0.006 0.000 0.332 237 R C -0.268 176.042 176.300 0.016 0.000 0.951 237 R CA 0.673 56.775 56.100 0.003 0.000 1.136 237 R CB 0.231 30.513 30.300 -0.030 0.000 1.449 237 R HN 0.771 nan 8.270 nan 0.000 0.531 238 G N 1.566 110.365 108.800 -0.002 0.000 2.619 238 G HA2 -0.083 3.881 3.960 0.006 0.000 0.686 238 G HA3 -0.083 3.881 3.960 0.006 0.000 0.686 238 G C -0.658 174.257 174.900 0.026 0.000 1.256 238 G CA -0.275 44.831 45.100 0.009 0.000 0.826 238 G HN 0.295 nan 8.290 nan 0.000 0.619 239 I N -2.372 118.215 120.570 0.028 0.000 2.892 239 I HA 0.862 5.036 4.170 0.006 0.000 0.306 239 I C 0.153 176.309 176.117 0.065 0.000 1.078 239 I CA -1.574 59.766 61.300 0.068 0.000 1.032 239 I CB 2.221 40.237 38.000 0.028 0.000 1.229 239 I HN 0.806 nan 8.210 nan 0.000 0.435 240 R N 2.536 123.120 120.500 0.140 0.000 2.389 240 R HA 0.530 4.874 4.340 0.006 0.000 0.295 240 R C -0.346 175.974 176.300 0.035 0.000 1.075 240 R CA 0.347 56.500 56.100 0.089 0.000 1.005 240 R CB 0.759 31.180 30.300 0.202 0.000 0.987 240 R HN 0.996 nan 8.270 nan 0.000 0.452 241 T N 0.699 115.231 114.554 -0.036 0.000 2.669 241 T HA 0.278 4.632 4.350 0.006 0.000 0.283 241 T C 0.762 175.420 174.700 -0.071 0.000 1.019 241 T CA -0.682 61.366 62.100 -0.086 0.000 1.039 241 T CB 0.358 69.059 68.868 -0.278 0.000 1.374 241 T HN 0.503 nan 8.240 nan 0.000 0.523 242 F N -0.414 119.546 119.950 0.016 0.000 2.502 242 F HA 0.381 4.912 4.527 0.006 0.000 0.298 242 F C 0.756 176.559 175.800 0.006 0.000 1.111 242 F CA -0.339 57.668 58.000 0.011 0.000 1.445 242 F CB -0.735 38.271 39.000 0.010 0.000 1.081 242 F HN 0.504 nan 8.300 nan 0.000 0.558 243 E N 1.649 121.569 120.200 -0.466 0.000 2.351 243 E HA 0.111 4.465 4.350 0.006 0.000 0.266 243 E C 0.739 177.281 176.600 -0.097 0.000 1.031 243 E CA -0.005 56.233 56.400 -0.270 0.000 0.911 243 E CB 1.078 30.549 29.700 -0.381 0.000 0.986 243 E HN 0.128 nan 8.360 nan 0.000 0.446 244 K N 3.115 123.502 120.400 -0.021 0.000 2.356 244 K HA 0.194 4.518 4.320 0.006 0.000 0.195 244 K C 1.708 178.294 176.600 -0.024 0.000 1.037 244 K CA 0.670 56.949 56.287 -0.013 0.000 1.014 244 K CB 0.032 32.541 32.500 0.014 0.000 0.815 244 K HN 0.606 nan 8.250 nan 0.000 0.507 245 A N 1.663 124.467 122.820 -0.026 0.000 2.024 245 A HA -0.076 4.248 4.320 0.006 0.000 0.220 245 A C 1.490 179.055 177.584 -0.032 0.000 1.164 245 A CA 1.790 53.814 52.037 -0.023 0.000 0.643 245 A CB -0.552 18.437 19.000 -0.020 0.000 0.806 245 A HN 0.563 nan 8.150 nan 0.000 0.451 246 T N -5.938 108.589 114.554 -0.046 0.000 2.924 246 T HA 0.630 4.983 4.350 0.006 0.000 0.291 246 T C 1.005 175.672 174.700 -0.054 0.000 1.045 246 T CA 0.022 62.095 62.100 -0.045 0.000 1.015 246 T CB 1.669 70.509 68.868 -0.046 0.000 1.103 246 T HN 0.412 nan 8.240 nan 0.000 0.496 247 R N 1.761 122.231 120.500 -0.051 0.000 2.080 247 R HA 0.062 4.406 4.340 0.006 0.000 0.236 247 R C 0.808 177.055 176.300 -0.088 0.000 1.137 247 R CA 1.821 57.880 56.100 -0.068 0.000 0.943 247 R CB -1.677 28.589 30.300 -0.056 0.000 0.846 247 R HN 0.865 nan 8.270 nan 0.000 0.431 248 N N -2.329 116.331 118.700 -0.067 0.000 2.469 248 N HA 0.409 5.153 4.740 0.006 0.000 0.286 248 N C -1.412 174.067 175.510 -0.053 0.000 1.275 248 N CA -0.459 52.554 53.050 -0.060 0.000 0.790 248 N CB 2.138 40.603 38.487 -0.036 0.000 1.446 248 N HN 0.116 nan 8.380 nan 0.000 0.501 249 T N 1.365 115.887 114.554 -0.055 0.000 2.781 249 T HA 0.255 4.608 4.350 0.006 0.000 0.305 249 T C -0.344 174.339 174.700 -0.028 0.000 1.001 249 T CA -0.447 61.618 62.100 -0.059 0.000 0.950 249 T CB -0.025 68.784 68.868 -0.098 0.000 0.955 249 T HN 0.254 nan 8.240 nan 0.000 0.471 250 L N 4.096 125.310 121.223 -0.015 0.000 2.559 250 L HA 0.153 4.497 4.340 0.006 0.000 0.274 250 L C 0.272 177.143 176.870 0.002 0.000 1.205 250 L CA 0.231 55.072 54.840 0.002 0.000 0.907 250 L CB 0.252 42.318 42.059 0.013 0.000 1.153 250 L HN 0.467 nan 8.230 nan 0.000 0.490 251 D N 4.438 124.844 120.400 0.009 0.000 2.518 251 D HA 0.065 4.708 4.640 0.006 0.000 0.230 251 D C 0.983 177.299 176.300 0.027 0.000 1.138 251 D CA -0.209 53.800 54.000 0.014 0.000 0.964 251 D CB 0.253 41.062 40.800 0.015 0.000 1.011 251 D HN 0.562 nan 8.370 nan 0.000 0.517 252 I N 1.810 122.394 120.570 0.024 0.000 2.614 252 I HA -0.145 4.028 4.170 0.006 0.000 0.258 252 I C 1.769 177.905 176.117 0.032 0.000 1.189 252 I CA 1.074 62.392 61.300 0.030 0.000 1.462 252 I CB 0.050 38.063 38.000 0.023 0.000 1.092 252 I HN 0.217 nan 8.210 nan 0.000 0.442 253 S N 0.522 116.240 115.700 0.031 0.000 2.447 253 S HA -0.028 4.446 4.470 0.006 0.000 0.233 253 S C 2.162 176.789 174.600 0.044 0.000 1.006 253 S CA 0.877 59.098 58.200 0.034 0.000 0.957 253 S CB -0.403 62.816 63.200 0.032 0.000 0.773 253 S HN 0.624 nan 8.310 nan 0.000 0.507 254 A N 1.063 123.915 122.820 0.053 0.000 2.015 254 A HA 0.004 4.327 4.320 0.006 0.000 0.219 254 A C 2.201 179.832 177.584 0.079 0.000 1.163 254 A CA 1.035 53.117 52.037 0.075 0.000 0.646 254 A CB -0.612 18.442 19.000 0.090 0.000 0.806 254 A HN 0.349 nan 8.150 nan 0.000 0.448 255 V N 1.167 121.119 119.914 0.064 0.000 2.229 255 V HA -0.142 3.982 4.120 0.006 0.000 0.243 255 V C -0.021 176.095 176.094 0.037 0.000 1.042 255 V CA 2.328 64.661 62.300 0.055 0.000 1.000 255 V CB -1.593 30.255 31.823 0.042 0.000 0.637 255 V HN 0.418 nan 8.190 nan 0.000 0.446 256 P HA -0.160 nan 4.420 nan 0.000 0.216 256 P C 1.860 179.183 177.300 0.037 0.000 1.150 256 P CA 1.705 64.820 63.100 0.025 0.000 0.837 256 P CB -0.053 31.660 31.700 0.021 0.000 0.786 257 I N -0.623 119.973 120.570 0.044 0.000 2.163 257 I HA -0.232 3.942 4.170 0.006 0.000 0.243 257 I C 2.630 178.778 176.117 0.051 0.000 1.085 257 I CA 1.470 62.801 61.300 0.051 0.000 1.347 257 I CB -0.500 37.534 38.000 0.057 0.000 1.044 257 I HN -0.162 nan 8.210 nan 0.000 0.408 258 I N 0.062 120.661 120.570 0.048 0.000 2.315 258 I HA -0.246 3.927 4.170 0.006 0.000 0.248 258 I C 2.689 178.827 176.117 0.035 0.000 1.117 258 I CA 1.084 62.399 61.300 0.025 0.000 1.404 258 I CB -0.377 37.637 38.000 0.023 0.000 1.071 258 I HN 0.137 nan 8.210 nan 0.000 0.419 259 R N 0.772 121.306 120.500 0.057 0.000 2.117 259 R HA -0.222 4.122 4.340 0.006 0.000 0.243 259 R C 2.246 178.596 176.300 0.084 0.000 1.143 259 R CA 1.556 57.706 56.100 0.084 0.000 0.968 259 R CB -0.180 30.153 30.300 0.056 0.000 0.863 259 R HN 0.200 nan 8.270 nan 0.000 0.444 260 K N 0.039 120.480 120.400 0.067 0.000 2.031 260 K HA -0.119 4.204 4.320 0.006 0.000 0.205 260 K C 1.919 178.570 176.600 0.085 0.000 1.049 260 K CA 1.170 57.500 56.287 0.072 0.000 0.939 260 K CB -0.044 32.492 32.500 0.060 0.000 0.717 260 K HN -0.029 nan 8.250 nan 0.000 0.438 261 E N 0.097 120.344 120.200 0.079 0.000 2.158 261 E HA 0.020 4.374 4.350 0.006 0.000 0.191 261 E C -0.015 176.643 176.600 0.096 0.000 0.982 261 E CA 0.423 56.886 56.400 0.104 0.000 0.823 261 E CB 0.245 30.009 29.700 0.106 0.000 0.766 261 E HN 0.091 nan 8.360 nan 0.000 0.468 262 S N -1.702 114.015 115.700 0.028 0.000 2.566 262 S HA 0.280 4.754 4.470 0.006 0.000 0.298 262 S C 0.257 174.861 174.600 0.007 0.000 1.083 262 S CA -0.431 57.738 58.200 -0.052 0.000 0.978 262 S CB 0.632 63.700 63.200 -0.219 0.000 1.073 262 S HN 0.421 nan 8.310 nan 0.000 0.491 263 H N 2.594 121.694 119.070 0.051 0.000 2.548 263 H HA 0.456 5.015 4.556 0.006 0.000 0.265 263 H C 0.229 175.559 175.328 0.004 0.000 0.969 263 H CA -0.228 55.862 56.048 0.070 0.000 1.155 263 H CB -0.351 29.507 29.762 0.161 0.000 1.394 263 H HN 0.303 nan 8.280 nan 0.000 0.570 264 L N 3.073 124.104 121.223 -0.320 0.000 2.426 264 L HA 0.221 4.565 4.340 0.006 0.000 0.271 264 L C -1.891 174.924 176.870 -0.092 0.000 1.169 264 L CA -2.191 52.520 54.840 -0.215 0.000 0.836 264 L CB 0.388 42.267 42.059 -0.300 0.000 1.112 264 L HN 0.168 nan 8.230 nan 0.000 0.465 265 P HA 0.148 nan 4.420 nan 0.000 0.271 265 P C -0.864 176.500 177.300 0.106 0.000 1.218 265 P CA -0.160 62.866 63.100 -0.124 0.000 0.780 265 P CB 1.441 32.996 31.700 -0.243 0.000 0.901 266 I N 2.839 123.635 120.570 0.377 0.000 2.468 266 I HA 0.293 4.466 4.170 0.006 0.000 0.285 266 I C -1.102 175.131 176.117 0.193 0.000 1.039 266 I CA -0.956 60.476 61.300 0.221 0.000 1.074 266 I CB 0.787 38.890 38.000 0.171 0.000 1.228 266 I HN 0.158 nan 8.210 nan 0.000 0.436 267 L N 6.646 127.952 121.223 0.139 0.000 2.365 267 L HA 0.729 5.073 4.340 0.006 0.000 0.267 267 L C -0.590 176.339 176.870 0.098 0.000 1.033 267 L CA -1.306 53.590 54.840 0.092 0.000 0.802 267 L CB 1.633 43.722 42.059 0.050 0.000 1.267 267 L HN 0.224 nan 8.230 nan 0.000 0.457 268 V N -0.033 119.931 119.914 0.084 0.000 2.555 268 V HA 0.239 4.363 4.120 0.006 0.000 0.302 268 V C -0.767 175.381 176.094 0.090 0.000 1.038 268 V CA -0.467 61.888 62.300 0.091 0.000 0.887 268 V CB 1.940 33.824 31.823 0.102 0.000 0.991 268 V HN 0.661 nan 8.190 nan 0.000 0.434 269 D N 6.771 127.227 120.400 0.094 0.000 2.467 269 D HA 0.320 4.964 4.640 0.006 0.000 0.220 269 D C -1.658 174.707 176.300 0.107 0.000 1.103 269 D CA -1.920 52.150 54.000 0.117 0.000 0.886 269 D CB 2.064 42.954 40.800 0.151 0.000 1.025 269 D HN 0.257 nan 8.370 nan 0.000 0.514 270 P HA 0.015 nan 4.420 nan 0.000 0.236 270 P C 0.903 178.232 177.300 0.048 0.000 1.177 270 P CA 0.198 63.341 63.100 0.072 0.000 0.773 270 P CB 0.686 32.433 31.700 0.078 0.000 0.878 271 S N -0.262 115.459 115.700 0.035 0.000 2.356 271 S HA -0.063 4.410 4.470 0.006 0.000 0.219 271 S C 1.804 176.346 174.600 -0.096 0.000 1.036 271 S CA 0.905 59.073 58.200 -0.053 0.000 0.965 271 S CB -1.071 62.053 63.200 -0.126 0.000 0.864 271 S HN 0.323 nan 8.310 nan 0.000 0.471 272 H N 1.821 120.905 119.070 0.024 0.000 2.363 272 H HA -0.004 4.555 4.556 0.006 0.000 0.301 272 H C 2.671 177.993 175.328 -0.011 0.000 1.074 272 H CA 1.563 57.613 56.048 0.004 0.000 1.354 272 H CB -0.149 29.618 29.762 0.008 0.000 1.397 272 H HN 0.431 nan 8.280 nan 0.000 0.516 273 S N -0.194 115.576 115.700 0.117 0.000 2.354 273 S HA -0.172 4.301 4.470 0.006 0.000 0.219 273 S C 2.528 177.139 174.600 0.020 0.000 1.035 273 S CA 1.069 59.301 58.200 0.054 0.000 1.037 273 S CB -1.168 62.059 63.200 0.046 0.000 0.956 273 S HN 0.502 nan 8.310 nan 0.000 0.428 274 G N 1.169 109.978 108.800 0.016 0.000 2.480 274 G HA2 0.242 4.205 3.960 0.006 0.000 0.216 274 G HA3 0.242 4.205 3.960 0.006 0.000 0.216 274 G C 1.321 176.214 174.900 -0.012 0.000 1.200 274 G CA 0.848 45.947 45.100 -0.001 0.000 0.782 274 G HN 1.725 nan 8.290 nan 0.000 0.554 275 G N -1.383 107.407 108.800 -0.016 0.000 2.157 275 G HA2 -0.239 3.725 3.960 0.006 0.000 0.248 275 G HA3 -0.239 3.725 3.960 0.006 0.000 0.248 275 G C 0.333 175.214 174.900 -0.032 0.000 0.979 275 G CA 0.419 45.502 45.100 -0.028 0.000 0.650 275 G HN 0.766 nan 8.290 nan 0.000 0.529 276 R N -0.772 119.713 120.500 -0.025 0.000 2.532 276 R HA 0.538 4.882 4.340 0.006 0.000 0.297 276 R C 1.212 177.504 176.300 -0.014 0.000 0.984 276 R CA -0.659 55.428 56.100 -0.021 0.000 0.884 276 R CB 1.139 31.429 30.300 -0.016 0.000 1.182 276 R HN 0.126 nan 8.270 nan 0.000 0.442 277 R N 1.477 121.968 120.500 -0.015 0.000 2.133 277 R HA -0.213 4.131 4.340 0.006 0.000 0.247 277 R C 0.707 177.012 176.300 0.008 0.000 1.151 277 R CA 2.572 58.670 56.100 -0.002 0.000 0.971 277 R CB 0.042 30.338 30.300 -0.007 0.000 0.866 277 R HN 0.676 nan 8.270 nan 0.000 0.447 278 D N -0.602 119.799 120.400 0.001 0.000 2.363 278 D HA -0.103 4.541 4.640 0.006 0.000 0.226 278 D C 1.560 177.864 176.300 0.006 0.000 1.020 278 D CA 0.604 54.607 54.000 0.004 0.000 0.892 278 D CB -0.039 40.760 40.800 -0.001 0.000 0.900 278 D HN 0.375 nan 8.370 nan 0.000 0.531 279 L N -0.171 121.055 121.223 0.006 0.000 2.590 279 L HA 0.130 4.473 4.340 0.006 0.000 0.227 279 L C 2.035 178.915 176.870 0.016 0.000 1.099 279 L CA -0.055 54.790 54.840 0.007 0.000 0.872 279 L CB 0.264 42.324 42.059 0.002 0.000 1.088 279 L HN -0.086 nan 8.230 nan 0.000 0.479 280 V N 0.841 120.768 119.914 0.023 0.000 2.252 280 V HA -0.335 3.789 4.120 0.006 0.000 0.249 280 V C 2.334 178.451 176.094 0.038 0.000 1.056 280 V CA 2.131 64.454 62.300 0.038 0.000 1.022 280 V CB -0.309 31.546 31.823 0.054 0.000 0.641 280 V HN 0.321 nan 8.190 nan 0.000 0.445 281 I N -0.141 120.445 120.570 0.027 0.000 2.202 281 I HA -0.129 4.045 4.170 0.006 0.000 0.242 281 I C -0.123 175.999 176.117 0.009 0.000 1.091 281 I CA 1.533 62.842 61.300 0.014 0.000 1.368 281 I CB -1.500 36.503 38.000 0.004 0.000 1.058 281 I HN 0.365 nan 8.210 nan 0.000 0.410 282 P HA -0.143 nan 4.420 nan 0.000 0.215 282 P C 1.920 179.226 177.300 0.010 0.000 1.153 282 P CA 1.435 64.537 63.100 0.003 0.000 0.853 282 P CB -0.002 31.700 31.700 0.003 0.000 0.788 283 L N -1.333 119.902 121.223 0.020 0.000 2.141 283 L HA -0.107 4.237 4.340 0.006 0.000 0.209 283 L C 2.261 179.160 176.870 0.048 0.000 1.094 283 L CA 1.314 56.172 54.840 0.031 0.000 0.763 283 L CB -0.932 41.148 42.059 0.034 0.000 0.908 283 L HN -0.005 nan 8.230 nan 0.000 0.437 284 S N -0.407 115.326 115.700 0.054 0.000 2.383 284 S HA -0.083 4.391 4.470 0.006 0.000 0.227 284 S C 2.048 176.674 174.600 0.043 0.000 1.026 284 S CA 0.866 59.118 58.200 0.086 0.000 0.981 284 S CB -0.099 63.154 63.200 0.088 0.000 0.818 284 S HN 0.374 nan 8.310 nan 0.000 0.472 285 R N 1.330 121.830 120.500 -0.001 0.000 2.066 285 R HA 0.003 4.347 4.340 0.006 0.000 0.232 285 R C 2.643 178.923 176.300 -0.033 0.000 1.131 285 R CA 1.272 57.347 56.100 -0.042 0.000 0.955 285 R CB -0.606 29.671 30.300 -0.039 0.000 0.851 285 R HN 0.400 nan 8.270 nan 0.000 0.432 286 A N 1.527 124.344 122.820 -0.005 0.000 1.908 286 A HA -0.176 4.147 4.320 0.006 0.000 0.218 286 A C 2.411 180.005 177.584 0.016 0.000 1.181 286 A CA 1.887 53.926 52.037 0.002 0.000 0.627 286 A CB -0.665 18.342 19.000 0.012 0.000 0.818 286 A HN 0.419 nan 8.150 nan 0.000 0.445 287 A N -0.414 122.436 122.820 0.049 0.000 1.877 287 A HA -0.106 4.218 4.320 0.006 0.000 0.216 287 A C 2.232 179.879 177.584 0.104 0.000 1.186 287 A CA 1.588 53.686 52.037 0.100 0.000 0.620 287 A CB -0.561 18.542 19.000 0.170 0.000 0.822 287 A HN 0.608 nan 8.150 nan 0.000 0.443 288 I N -0.792 119.791 120.570 0.022 0.000 2.286 288 I HA -0.144 4.030 4.170 0.006 0.000 0.245 288 I C 2.626 178.670 176.117 -0.122 0.000 1.104 288 I CA 1.140 62.340 61.300 -0.166 0.000 1.397 288 I CB -0.131 37.430 38.000 -0.731 0.000 1.072 288 I HN 0.322 nan 8.210 nan 0.000 0.417 289 A N -0.353 122.409 122.820 -0.096 0.000 2.019 289 A HA -0.171 4.153 4.320 0.006 0.000 0.219 289 A C 2.302 179.863 177.584 -0.039 0.000 1.164 289 A CA 1.703 53.699 52.037 -0.069 0.000 0.644 289 A CB -0.825 18.142 19.000 -0.055 0.000 0.805 289 A HN 0.373 nan 8.150 nan 0.000 0.449 290 V N -1.318 118.584 119.914 -0.020 0.000 3.406 290 V HA 0.355 4.479 4.120 0.006 0.000 0.263 290 V C 1.414 177.499 176.094 -0.016 0.000 1.172 290 V CA 1.542 63.836 62.300 -0.009 0.000 1.140 290 V CB 0.059 31.886 31.823 0.007 0.000 0.784 290 V HN 1.190 nan 8.190 nan 0.000 0.467 291 G N -0.471 108.315 108.800 -0.024 0.000 2.159 291 G HA2 -0.049 3.915 3.960 0.006 0.000 0.170 291 G HA3 -0.049 3.915 3.960 0.006 0.000 0.170 291 G C 0.245 175.071 174.900 -0.123 0.000 1.007 291 G CA 0.072 45.135 45.100 -0.060 0.000 0.672 291 G HN 1.143 nan 8.290 nan 0.000 0.507 292 A N 0.031 122.843 122.820 -0.014 0.000 2.466 292 A HA 0.541 4.864 4.320 0.006 0.000 0.238 292 A C 1.088 178.690 177.584 0.030 0.000 1.074 292 A CA 0.462 52.501 52.037 0.003 0.000 0.774 292 A CB 0.092 19.177 19.000 0.141 0.000 1.015 292 A HN 0.447 nan 8.150 nan 0.000 0.498 293 H N 0.691 119.846 119.070 0.140 0.000 2.539 293 H HA 0.280 4.839 4.556 0.006 0.000 0.267 293 H C 1.064 176.319 175.328 -0.122 0.000 0.982 293 H CA 1.087 57.196 56.048 0.102 0.000 1.146 293 H CB 0.206 30.007 29.762 0.065 0.000 1.382 293 H HN 0.942 nan 8.280 nan 0.000 0.577 294 G N 0.502 109.157 108.800 -0.242 0.000 2.324 294 G HA2 0.311 4.275 3.960 0.006 0.000 0.293 294 G HA3 0.311 4.275 3.960 0.006 0.000 0.293 294 G C -1.481 173.155 174.900 -0.440 0.000 1.297 294 G CA -0.500 44.056 45.100 -0.907 0.000 0.853 294 G HN 0.165 nan 8.290 nan 0.000 0.535 295 I N -1.912 118.426 120.570 -0.388 0.000 2.730 295 I HA 0.866 5.040 4.170 0.006 0.000 0.298 295 I C -1.019 175.097 176.117 -0.002 0.000 1.089 295 I CA -1.369 59.895 61.300 -0.059 0.000 1.041 295 I CB 2.451 40.501 38.000 0.084 0.000 1.235 295 I HN 0.690 nan 8.210 nan 0.000 0.423 296 I N 5.909 126.516 120.570 0.062 0.000 2.389 296 I HA 0.649 4.822 4.170 0.006 0.000 0.288 296 I C -1.421 174.774 176.117 0.129 0.000 0.999 296 I CA -0.574 60.783 61.300 0.095 0.000 1.129 296 I CB 1.463 39.519 38.000 0.093 0.000 1.288 296 I HN 0.482 nan 8.210 nan 0.000 0.444 297 V N 6.566 126.573 119.914 0.156 0.000 2.656 297 V HA 0.394 4.518 4.120 0.006 0.000 0.307 297 V C -0.423 175.759 176.094 0.147 0.000 1.051 297 V CA -0.757 61.650 62.300 0.177 0.000 0.893 297 V CB 1.956 33.958 31.823 0.298 0.000 0.999 297 V HN 0.672 nan 8.190 nan 0.000 0.426 298 E N 2.674 122.931 120.200 0.095 0.000 2.229 298 E HA 0.567 4.921 4.350 0.006 0.000 0.283 298 E C -1.181 175.478 176.600 0.099 0.000 1.030 298 E CA -0.272 56.168 56.400 0.066 0.000 0.836 298 E CB 1.916 31.609 29.700 -0.012 0.000 1.068 298 E HN 0.423 nan 8.360 nan 0.000 0.401 299 V N 3.526 123.490 119.914 0.084 0.000 2.841 299 V HA 0.349 4.473 4.120 0.006 0.000 0.310 299 V C -0.578 175.601 176.094 0.141 0.000 1.090 299 V CA -0.838 61.519 62.300 0.095 0.000 0.930 299 V CB 2.035 33.809 31.823 -0.083 0.000 1.014 299 V HN 0.684 nan 8.190 nan 0.000 0.425 300 H N 5.356 124.437 119.070 0.019 0.000 3.029 300 H HA 0.348 4.908 4.556 0.006 0.000 0.358 300 H C -2.423 172.710 175.328 -0.324 0.000 1.129 300 H CA -1.324 54.675 56.048 -0.081 0.000 1.230 300 H CB 3.558 33.264 29.762 -0.094 0.000 1.827 300 H HN 0.344 nan 8.280 nan 0.000 0.530 301 P HA -0.104 nan 4.420 nan 0.000 0.215 301 P C -0.547 176.518 177.300 -0.393 0.000 1.153 301 P CA 1.284 63.801 63.100 -0.973 0.000 0.853 301 P CB 0.649 31.884 31.700 -0.774 0.000 0.788 302 E N -1.173 119.091 120.200 0.107 0.000 2.873 302 E HA 0.208 4.561 4.350 0.006 0.000 0.232 302 E C -2.276 174.282 176.600 -0.070 0.000 1.123 302 E CA -1.984 54.429 56.400 0.022 0.000 0.809 302 E CB 1.278 30.962 29.700 -0.026 0.000 1.366 302 E HN 0.050 nan 8.360 nan 0.000 0.400 303 P HA -0.256 nan 4.420 nan 0.000 0.216 303 P C 0.972 178.112 177.300 -0.267 0.000 1.154 303 P CA 1.387 64.327 63.100 -0.268 0.000 0.865 303 P CB 0.343 31.968 31.700 -0.124 0.000 0.789 304 E N -0.470 119.630 120.200 -0.168 0.000 2.077 304 E HA -0.169 4.185 4.350 0.006 0.000 0.193 304 E C 1.314 177.826 176.600 -0.146 0.000 0.989 304 E CA 0.916 57.237 56.400 -0.132 0.000 0.800 304 E CB -0.248 29.398 29.700 -0.090 0.000 0.746 304 E HN 0.238 nan 8.360 nan 0.000 0.452 305 K N 0.326 120.633 120.400 -0.156 0.000 2.476 305 K HA 0.192 4.515 4.320 0.006 0.000 0.196 305 K C 0.088 176.572 176.600 -0.194 0.000 1.025 305 K CA -0.035 56.174 56.287 -0.130 0.000 1.138 305 K CB 0.435 32.891 32.500 -0.074 0.000 0.860 305 K HN -0.006 nan 8.250 nan 0.000 0.515 306 A N 1.080 123.679 122.820 -0.368 0.000 2.440 306 A HA 0.165 4.488 4.320 0.006 0.000 0.251 306 A C 0.949 178.380 177.584 -0.254 0.000 1.089 306 A CA -0.306 51.422 52.037 -0.515 0.000 0.779 306 A CB 0.254 18.763 19.000 -0.820 0.000 1.022 306 A HN 0.117 nan 8.150 nan 0.000 0.492 307 L N 1.638 122.731 121.223 -0.217 0.000 2.610 307 L HA 0.128 4.472 4.340 0.006 0.000 0.232 307 L C 1.095 177.900 176.870 -0.109 0.000 1.149 307 L CA 1.540 56.256 54.840 -0.207 0.000 0.872 307 L CB -0.652 41.139 42.059 -0.445 0.000 0.992 307 L HN 0.685 nan 8.230 nan 0.000 0.447 308 S N -0.828 114.817 115.700 -0.092 0.000 2.584 308 S HA 0.279 4.752 4.470 0.006 0.000 0.280 308 S C -0.867 173.716 174.600 -0.028 0.000 1.162 308 S CA -0.810 57.389 58.200 -0.001 0.000 0.951 308 S CB 0.542 63.798 63.200 0.094 0.000 1.108 308 S HN 0.222 nan 8.310 nan 0.000 0.464 309 D N 2.938 123.328 120.400 -0.016 0.000 2.692 309 D HA -0.155 4.489 4.640 0.006 0.000 0.233 309 D C 1.087 177.337 176.300 -0.082 0.000 1.172 309 D CA 1.379 55.358 54.000 -0.036 0.000 0.636 309 D CB -1.088 39.703 40.800 -0.015 0.000 1.028 309 D HN 0.774 nan 8.370 nan 0.000 0.419 310 G N 0.117 108.846 108.800 -0.118 0.000 2.572 310 G HA2 -0.222 3.741 3.960 0.006 0.000 0.216 310 G HA3 -0.222 3.741 3.960 0.006 0.000 0.216 310 G C 1.437 176.268 174.900 -0.113 0.000 1.133 310 G CA 0.800 45.799 45.100 -0.168 0.000 0.791 310 G HN 0.412 nan 8.290 nan 0.000 0.538 311 K N 0.843 121.192 120.400 -0.085 0.000 2.152 311 K HA -0.150 4.174 4.320 0.006 0.000 0.206 311 K C 2.245 178.810 176.600 -0.057 0.000 1.048 311 K CA 1.634 57.882 56.287 -0.064 0.000 0.933 311 K CB -0.071 32.398 32.500 -0.052 0.000 0.721 311 K HN 0.550 nan 8.250 nan 0.000 0.447 312 Q N -0.379 119.380 119.800 -0.068 0.000 2.247 312 Q HA 0.197 4.540 4.340 0.006 0.000 0.211 312 Q C -0.421 175.550 176.000 -0.047 0.000 0.861 312 Q CA -0.279 55.486 55.803 -0.064 0.000 0.949 312 Q CB 0.871 29.549 28.738 -0.101 0.000 1.115 312 Q HN -0.056 nan 8.270 nan 0.000 0.507 313 S N 1.533 117.207 115.700 -0.042 0.000 2.565 313 S HA 0.390 4.864 4.470 0.006 0.000 0.274 313 S C 0.009 174.631 174.600 0.037 0.000 1.309 313 S CA -0.595 57.606 58.200 0.002 0.000 1.043 313 S CB 0.863 64.062 63.200 -0.003 0.000 0.939 313 S HN 0.279 nan 8.310 nan 0.000 0.504 314 L N 2.937 124.221 121.223 0.103 0.000 2.418 314 L HA 0.332 4.676 4.340 0.006 0.000 0.265 314 L C 0.502 177.449 176.870 0.129 0.000 1.143 314 L CA -0.861 54.063 54.840 0.139 0.000 0.809 314 L CB 0.603 42.815 42.059 0.254 0.000 1.124 314 L HN 0.670 nan 8.230 nan 0.000 0.456 315 D N 0.205 120.657 120.400 0.087 0.000 2.478 315 D HA 0.062 4.706 4.640 0.006 0.000 0.269 315 D C 0.823 177.215 176.300 0.154 0.000 1.232 315 D CA -0.323 53.682 54.000 0.009 0.000 1.059 315 D CB 0.416 41.172 40.800 -0.074 0.000 1.104 315 D HN 0.189 nan 8.370 nan 0.000 0.566 316 F N -0.441 119.350 119.950 -0.265 0.000 2.234 316 F HA 0.034 4.564 4.527 0.005 0.000 0.299 316 F C 2.807 178.595 175.800 -0.019 0.000 1.087 316 F CA 1.286 58.967 58.000 -0.531 0.000 1.340 316 F CB -1.612 36.727 39.000 -1.101 0.000 1.031 316 F HN 0.664 nan 8.300 nan 0.000 0.500 317 E N 0.833 121.142 120.200 0.182 0.000 2.028 317 E HA -0.141 4.213 4.350 0.006 0.000 0.191 317 E C 2.283 178.994 176.600 0.184 0.000 0.988 317 E CA 1.416 57.917 56.400 0.169 0.000 0.799 317 E CB -1.033 28.718 29.700 0.086 0.000 0.755 317 E HN 0.414 nan 8.360 nan 0.000 0.447 318 L N -1.331 119.992 121.223 0.166 0.000 2.083 318 L HA -0.018 4.326 4.340 0.006 0.000 0.209 318 L C 2.647 179.638 176.870 0.201 0.000 1.083 318 L CA 1.478 56.407 54.840 0.148 0.000 0.752 318 L CB -0.243 41.887 42.059 0.119 0.000 0.899 318 L HN 0.452 nan 8.230 nan 0.000 0.433 319 F N 0.876 120.938 119.950 0.187 0.000 2.146 319 F HA -0.249 4.283 4.527 0.008 0.000 0.298 319 F C 2.619 178.545 175.800 0.210 0.000 1.096 319 F CA 1.711 59.849 58.000 0.229 0.000 1.275 319 F CB -0.091 39.125 39.000 0.360 0.000 1.008 319 F HN -0.119 nan 8.300 nan 0.000 0.480 320 K N 0.430 121.077 120.400 0.412 0.000 2.063 320 K HA -0.285 4.039 4.320 0.006 0.000 0.208 320 K C 2.194 178.813 176.600 0.031 0.000 1.048 320 K CA 1.932 58.342 56.287 0.205 0.000 0.928 320 K CB -0.367 32.296 32.500 0.272 0.000 0.713 320 K HN 0.465 nan 8.250 nan 0.000 0.442 321 E N 0.332 120.559 120.200 0.045 0.000 2.150 321 E HA -0.198 4.155 4.350 0.006 0.000 0.193 321 E C 2.026 178.590 176.600 -0.061 0.000 0.985 321 E CA 0.765 57.165 56.400 0.000 0.000 0.814 321 E CB -0.024 29.690 29.700 0.022 0.000 0.752 321 E HN 0.257 nan 8.360 nan 0.000 0.466 322 L N 0.437 121.587 121.223 -0.121 0.000 2.017 322 L HA -0.147 4.196 4.340 0.006 0.000 0.208 322 L C 2.241 178.978 176.870 -0.221 0.000 1.073 322 L CA 1.441 56.170 54.840 -0.185 0.000 0.745 322 L CB -0.575 41.317 42.059 -0.279 0.000 0.894 322 L HN 0.035 nan 8.230 nan 0.000 0.432 323 V N -0.172 119.545 119.914 -0.328 0.000 2.332 323 V HA -0.356 3.768 4.120 0.006 0.000 0.248 323 V C 2.591 178.618 176.094 -0.112 0.000 1.055 323 V CA 2.139 64.303 62.300 -0.227 0.000 1.038 323 V CB -0.882 30.807 31.823 -0.223 0.000 0.651 323 V HN 0.575 nan 8.190 nan 0.000 0.450 324 Q N -0.167 119.578 119.800 -0.092 0.000 2.061 324 Q HA -0.253 4.091 4.340 0.006 0.000 0.204 324 Q C 2.299 178.263 176.000 -0.060 0.000 0.984 324 Q CA 2.038 57.806 55.803 -0.058 0.000 0.846 324 Q CB -0.248 28.467 28.738 -0.039 0.000 0.902 324 Q HN 0.707 nan 8.270 nan 0.000 0.421 325 E N -0.188 119.971 120.200 -0.069 0.000 2.150 325 E HA -0.142 4.212 4.350 0.006 0.000 0.193 325 E C 2.003 178.546 176.600 -0.095 0.000 0.985 325 E CA 0.730 57.088 56.400 -0.070 0.000 0.814 325 E CB 0.033 29.696 29.700 -0.062 0.000 0.752 325 E HN 0.337 nan 8.360 nan 0.000 0.466 326 M N 0.894 120.433 119.600 -0.103 0.000 2.099 326 M HA -0.124 4.359 4.480 0.006 0.000 0.262 326 M C 1.995 178.214 176.300 -0.136 0.000 1.067 326 M CA 1.547 56.758 55.300 -0.148 0.000 1.124 326 M CB -0.749 31.817 32.600 -0.057 0.000 1.353 326 M HN -0.027 nan 8.290 nan 0.000 0.410 327 K N 0.119 120.477 120.400 -0.070 0.000 2.057 327 K HA -0.201 4.122 4.320 0.006 0.000 0.207 327 K C 2.072 178.637 176.600 -0.059 0.000 1.049 327 K CA 1.395 57.654 56.287 -0.047 0.000 0.931 327 K CB -0.189 32.297 32.500 -0.024 0.000 0.714 327 K HN 0.074 nan 8.250 nan 0.000 0.440 328 K N 1.557 121.920 120.400 -0.062 0.000 2.009 328 K HA -0.131 4.193 4.320 0.006 0.000 0.210 328 K C 1.852 178.409 176.600 -0.072 0.000 1.049 328 K CA 1.394 57.647 56.287 -0.057 0.000 0.929 328 K CB -0.259 32.210 32.500 -0.052 0.000 0.714 328 K HN 0.050 nan 8.250 nan 0.000 0.440 329 L N -0.107 121.056 121.223 -0.100 0.000 2.109 329 L HA -0.036 4.308 4.340 0.006 0.000 0.207 329 L C 2.506 179.297 176.870 -0.131 0.000 1.086 329 L CA 0.979 55.748 54.840 -0.117 0.000 0.760 329 L CB -0.632 41.337 42.059 -0.150 0.000 0.910 329 L HN 0.326 nan 8.230 nan 0.000 0.437 330 A N -0.324 122.402 122.820 -0.158 0.000 1.948 330 A HA -0.302 4.022 4.320 0.006 0.000 0.220 330 A C 2.123 179.660 177.584 -0.078 0.000 1.177 330 A CA 2.165 54.119 52.037 -0.139 0.000 0.636 330 A CB -0.599 18.333 19.000 -0.114 0.000 0.815 330 A HN 0.468 nan 8.150 nan 0.000 0.449 331 D N -0.264 120.098 120.400 -0.062 0.000 2.123 331 D HA -0.015 4.629 4.640 0.006 0.000 0.200 331 D C 1.983 178.257 176.300 -0.043 0.000 0.976 331 D CA 1.217 55.191 54.000 -0.042 0.000 0.831 331 D CB -0.028 40.752 40.800 -0.033 0.000 0.974 331 D HN 0.360 nan 8.370 nan 0.000 0.469 332 A N 0.137 122.927 122.820 -0.050 0.000 2.167 332 A HA 0.054 4.378 4.320 0.006 0.000 0.214 332 A C 2.185 179.741 177.584 -0.047 0.000 1.151 332 A CA 0.342 52.352 52.037 -0.044 0.000 0.735 332 A CB -0.156 18.817 19.000 -0.045 0.000 0.802 332 A HN 0.290 nan 8.150 nan 0.000 0.467 333 L N -2.179 119.009 121.223 -0.059 0.000 2.556 333 L HA 0.266 4.610 4.340 0.006 0.000 0.226 333 L C 1.572 178.414 176.870 -0.046 0.000 1.089 333 L CA 0.626 55.432 54.840 -0.058 0.000 0.864 333 L CB 0.226 42.236 42.059 -0.082 0.000 1.067 333 L HN 0.510 nan 8.230 nan 0.000 0.477 334 G N 1.263 110.036 108.800 -0.045 0.000 2.132 334 G HA2 -0.221 3.743 3.960 0.006 0.000 0.228 334 G HA3 -0.221 3.743 3.960 0.006 0.000 0.228 334 G C 0.098 174.972 174.900 -0.044 0.000 1.000 334 G CA 0.187 45.264 45.100 -0.040 0.000 0.693 334 G HN 0.235 nan 8.290 nan 0.000 0.515 335 V N -3.171 116.719 119.914 -0.041 0.000 2.769 335 V HA 0.929 5.053 4.120 0.006 0.000 0.312 335 V C -0.008 176.083 176.094 -0.004 0.000 1.058 335 V CA -1.874 60.411 62.300 -0.025 0.000 0.952 335 V CB 1.924 33.759 31.823 0.020 0.000 1.019 335 V HN 0.137 nan 8.190 nan 0.000 0.445 336 K N 2.905 123.304 120.400 -0.002 0.000 2.281 336 K HA 0.595 4.918 4.320 0.006 0.000 0.272 336 K C -0.636 176.093 176.600 0.215 0.000 1.048 336 K CA -0.319 56.009 56.287 0.068 0.000 0.898 336 K CB 1.390 33.901 32.500 0.019 0.000 1.128 336 K HN 0.696 nan 8.250 nan 0.000 0.460 337 V N 4.469 124.499 119.914 0.194 0.000 2.655 337 V HA 0.117 4.241 4.120 0.006 0.000 0.300 337 V C 0.290 176.516 176.094 0.221 0.000 1.044 337 V CA -0.096 62.358 62.300 0.257 0.000 1.095 337 V CB 0.255 32.194 31.823 0.194 0.000 0.952 337 V HN 1.006 nan 8.190 nan 0.000 0.485 338 N N 0.000 118.823 118.700 0.206 0.000 1.763 338 N HA 0.000 4.744 4.740 0.006 0.000 0.220 338 N CA 0.000 53.131 53.050 0.134 0.000 0.885 338 N CB 0.000 38.557 38.487 0.117 0.000 1.341 338 N HN 0.000 nan 8.380 nan 0.000 0.667