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 2ccr_1_B DATA FIRST_RESID 11 DATA SEQUENCE GLYVEKVSGL RKDFIKGVDV SSIIALEESG VAFYNESGKK QDIFKTLKEA DATA SEQUENCE GVNYVRVRIW NDPYDANGNG YGGGNNDLEK AIQIGKRATA NGMKLLADFH DATA SEQUENCE YSDFWADPAK QKAPKAWANL NFEDKKTALY QYTKQSLKAM KAAGIDIGMV DATA SEQUENCE QVGNETNGGL AGETDWAKMS QLFNAGSQAV RETDSNILVA LHFTNPETSG DATA SEQUENCE RYAWIAETLH RHHVDYDVFA SSYYPFWHGT LKNLTSVLTS VADTYGKKVM DATA SEQUENCE VAETSYTYTA EDGDGHGNTA PKNGQTLNNP VTVQGQANAV RDVIQAVSDV DATA SEQUENCE GEAGIGVFYW EPAWIPVGPA HRLEKNKALW ETYGSGWATS YAAEYDPEDA DATA SEQUENCE GKWFGGSAVD NQALFDFKGR PLPSLHVFQY VDTGTPFK 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 11 G C 0.000 174.747 174.900 -0.256 0.000 0.946 11 G CA 0.000 44.996 45.100 -0.173 0.000 0.502 12 L N -0.051 121.069 121.223 -0.172 0.000 2.350 12 L HA 0.780 5.120 4.340 -0.001 0.000 0.275 12 L C -1.101 175.573 176.870 -0.327 0.000 1.099 12 L CA -0.736 54.032 54.840 -0.119 0.000 0.808 12 L CB 0.729 42.853 42.059 0.108 0.000 1.149 12 L HN 0.496 nan 8.230 nan 0.000 0.442 13 Y N 3.411 123.687 120.300 -0.040 0.000 2.409 13 Y HA 0.710 5.260 4.550 -0.001 0.000 0.339 13 Y C -0.473 175.385 175.900 -0.071 0.000 1.033 13 Y CA -0.683 57.352 58.100 -0.108 0.000 1.094 13 Y CB 2.067 40.474 38.460 -0.087 0.000 1.210 13 Y HN 0.263 nan 8.280 nan 0.000 0.456 14 V N 2.557 122.495 119.914 0.042 0.000 2.697 14 V HA 0.172 4.291 4.120 -0.001 0.000 0.300 14 V C -0.741 175.354 176.094 0.002 0.000 1.115 14 V CA -1.328 60.994 62.300 0.037 0.000 0.912 14 V CB 1.884 33.764 31.823 0.094 0.000 1.024 14 V HN 0.753 nan 8.190 nan 0.000 0.431 15 E N 4.417 124.621 120.200 0.007 0.000 2.259 15 E HA 0.245 4.595 4.350 -0.001 0.000 0.281 15 E C 0.137 176.735 176.600 -0.003 0.000 1.037 15 E CA -0.558 55.840 56.400 -0.003 0.000 0.854 15 E CB 0.881 30.575 29.700 -0.009 0.000 1.051 15 E HN 0.621 nan 8.360 nan 0.000 0.409 16 K N 3.277 123.677 120.400 0.001 0.000 2.524 16 K HA -0.017 4.302 4.320 -0.001 0.000 0.279 16 K C -0.859 175.730 176.600 -0.018 0.000 0.993 16 K CA -0.231 56.057 56.287 0.001 0.000 1.030 16 K CB 0.552 33.059 32.500 0.011 0.000 0.891 16 K HN 0.315 nan 8.250 nan 0.000 0.488 17 V N 4.901 124.794 119.914 -0.036 0.000 2.408 17 V HA 0.021 4.140 4.120 -0.001 0.000 0.267 17 V C 0.133 176.188 176.094 -0.064 0.000 1.047 17 V CA -0.407 61.853 62.300 -0.068 0.000 0.937 17 V CB 0.820 32.570 31.823 -0.123 0.000 0.999 17 V HN 0.911 nan 8.190 nan 0.000 0.472 18 S N 3.767 119.436 115.700 -0.052 0.000 2.528 18 S HA 0.516 4.986 4.470 -0.001 0.000 0.277 18 S C 1.187 175.758 174.600 -0.048 0.000 1.297 18 S CA 0.172 58.348 58.200 -0.040 0.000 1.052 18 S CB 1.033 64.217 63.200 -0.027 0.000 0.917 18 S HN 1.963 nan 8.310 nan 0.000 0.492 19 G N 1.089 109.867 108.800 -0.037 0.000 2.179 19 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.260 19 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.260 19 G C -0.089 174.782 174.900 -0.048 0.000 0.977 19 G CA 0.088 45.169 45.100 -0.031 0.000 0.641 19 G HN 1.055 nan 8.290 nan 0.000 0.533 20 L N 2.507 123.677 121.223 -0.089 0.000 2.534 20 L HA 0.413 4.752 4.340 -0.001 0.000 0.271 20 L C 1.113 177.955 176.870 -0.047 0.000 1.178 20 L CA -0.451 54.299 54.840 -0.150 0.000 0.907 20 L CB 0.199 42.130 42.059 -0.212 0.000 1.164 20 L HN 0.259 nan 8.230 nan 0.000 0.482 21 R N 4.670 125.181 120.500 0.019 0.000 2.594 21 R HA 0.073 4.412 4.340 -0.001 0.000 0.272 21 R C 0.937 177.304 176.300 0.112 0.000 1.074 21 R CA -0.333 55.819 56.100 0.088 0.000 1.105 21 R CB 0.149 30.538 30.300 0.147 0.000 1.008 21 R HN 0.640 nan 8.270 nan 0.000 0.472 22 K N 0.963 121.416 120.400 0.088 0.000 2.209 22 K HA -0.134 4.185 4.320 -0.001 0.000 0.204 22 K C 0.703 177.369 176.600 0.111 0.000 1.048 22 K CA 1.632 57.971 56.287 0.086 0.000 0.940 22 K CB 0.119 32.655 32.500 0.060 0.000 0.729 22 K HN 0.594 nan 8.250 nan 0.000 0.451 23 D N -0.362 120.114 120.400 0.126 0.000 2.368 23 D HA -0.058 4.582 4.640 -0.001 0.000 0.218 23 D C 0.133 176.526 176.300 0.155 0.000 1.112 23 D CA -0.518 53.554 54.000 0.119 0.000 0.834 23 D CB -0.580 40.273 40.800 0.088 0.000 0.953 23 D HN -0.070 nan 8.370 nan 0.000 0.505 24 F N 1.759 121.730 119.950 0.035 0.000 2.629 24 F HA 0.067 4.593 4.527 -0.001 0.000 0.377 24 F C 0.707 176.516 175.800 0.014 0.000 1.101 24 F CA -0.252 57.764 58.000 0.027 0.000 1.301 24 F CB 0.375 39.393 39.000 0.030 0.000 1.062 24 F HN -0.124 nan 8.300 nan 0.000 0.583 25 I N 6.825 127.081 120.570 -0.522 0.000 2.452 25 I HA 0.063 4.232 4.170 -0.001 0.000 0.287 25 I C -0.292 175.581 176.117 -0.407 0.000 1.079 25 I CA 0.056 61.099 61.300 -0.427 0.000 1.387 25 I CB 0.325 37.945 38.000 -0.633 0.000 1.404 25 I HN 0.480 nan 8.210 nan 0.000 0.522 26 K N 5.750 126.026 120.400 -0.206 0.000 2.527 26 K HA 0.502 4.822 4.320 -0.001 0.000 0.240 26 K C -0.050 176.297 176.600 -0.423 0.000 0.989 26 K CA -0.335 55.858 56.287 -0.156 0.000 0.985 26 K CB 1.781 34.290 32.500 0.015 0.000 1.221 26 K HN 0.759 nan 8.250 nan 0.000 0.458 27 G N 0.735 109.167 108.800 -0.613 0.000 2.685 27 G HA2 0.724 4.684 3.960 -0.001 0.000 0.298 27 G HA3 0.724 4.684 3.960 -0.001 0.000 0.298 27 G C -0.894 173.946 174.900 -0.101 0.000 1.277 27 G CA -0.734 44.038 45.100 -0.545 0.000 0.986 27 G HN 0.325 nan 8.290 nan 0.000 0.487 28 V N -2.319 117.683 119.914 0.146 0.000 2.971 28 V HA 0.726 4.846 4.120 -0.001 0.000 0.309 28 V C -1.761 174.497 176.094 0.274 0.000 1.130 28 V CA -1.107 61.336 62.300 0.239 0.000 0.964 28 V CB 2.294 34.151 31.823 0.058 0.000 1.029 28 V HN 0.631 nan 8.190 nan 0.000 0.427 29 D N 2.833 123.373 120.400 0.234 0.000 2.441 29 D HA 0.454 5.093 4.640 -0.001 0.000 0.231 29 D C 0.156 176.409 176.300 -0.079 0.000 1.073 29 D CA -0.121 53.944 54.000 0.108 0.000 0.850 29 D CB 1.883 42.801 40.800 0.197 0.000 1.062 29 D HN 1.018 nan 8.370 nan 0.000 0.524 30 V N 1.703 121.539 119.914 -0.131 0.000 2.843 30 V HA 0.234 4.353 4.120 -0.001 0.000 0.366 30 V C 1.298 177.236 176.094 -0.260 0.000 1.283 30 V CA -0.427 61.719 62.300 -0.257 0.000 1.303 30 V CB 0.049 31.644 31.823 -0.380 0.000 1.418 30 V HN 0.304 nan 8.190 nan 0.000 0.598 31 S N 2.073 117.621 115.700 -0.252 0.000 2.402 31 S HA -0.199 4.271 4.470 -0.001 0.000 0.233 31 S C 2.054 176.447 174.600 -0.345 0.000 1.030 31 S CA 2.124 60.162 58.200 -0.270 0.000 1.003 31 S CB -0.255 62.772 63.200 -0.287 0.000 0.813 31 S HN 1.064 nan 8.310 nan 0.000 0.477 32 S N 0.870 116.257 115.700 -0.523 0.000 2.603 32 S HA 0.103 4.573 4.470 -0.001 0.000 0.220 32 S C 1.553 175.934 174.600 -0.366 0.000 0.967 32 S CA 0.029 57.855 58.200 -0.624 0.000 0.920 32 S CB -0.462 61.886 63.200 -1.421 0.000 0.773 32 S HN 0.331 nan 8.310 nan 0.000 0.529 33 I N 2.114 122.514 120.570 -0.284 0.000 2.248 33 I HA -0.163 4.006 4.170 -0.001 0.000 0.248 33 I C 1.768 177.843 176.117 -0.069 0.000 1.107 33 I CA 1.183 62.373 61.300 -0.184 0.000 1.373 33 I CB -0.360 37.515 38.000 -0.208 0.000 1.055 33 I HN 0.249 nan 8.210 nan 0.000 0.418 34 I N 0.819 121.354 120.570 -0.059 0.000 2.163 34 I HA -0.190 3.980 4.170 -0.001 0.000 0.240 34 I C 2.699 178.816 176.117 -0.000 0.000 1.081 34 I CA 1.579 62.868 61.300 -0.018 0.000 1.353 34 I CB -2.145 35.845 38.000 -0.017 0.000 1.054 34 I HN 0.286 nan 8.210 nan 0.000 0.407 35 A N 1.035 123.858 122.820 0.004 0.000 1.940 35 A HA -0.167 4.152 4.320 -0.001 0.000 0.219 35 A C 2.444 180.065 177.584 0.063 0.000 1.176 35 A CA 1.380 53.461 52.037 0.073 0.000 0.631 35 A CB -0.866 18.200 19.000 0.109 0.000 0.814 35 A HN 0.394 nan 8.150 nan 0.000 0.446 36 L N -0.817 120.433 121.223 0.044 0.000 2.017 36 L HA -0.216 4.123 4.340 -0.001 0.000 0.208 36 L C 2.644 179.537 176.870 0.038 0.000 1.073 36 L CA 1.794 56.686 54.840 0.088 0.000 0.745 36 L CB -0.625 41.517 42.059 0.138 0.000 0.894 36 L HN 0.478 nan 8.230 nan 0.000 0.432 37 E N -0.072 120.150 120.200 0.036 0.000 2.110 37 E HA -0.234 4.115 4.350 -0.001 0.000 0.193 37 E C 1.973 178.522 176.600 -0.084 0.000 0.988 37 E CA 1.160 57.565 56.400 0.008 0.000 0.804 37 E CB -0.048 29.670 29.700 0.029 0.000 0.745 37 E HN 0.547 nan 8.360 nan 0.000 0.458 38 E N 0.319 120.441 120.200 -0.129 0.000 2.274 38 E HA -0.047 4.302 4.350 -0.001 0.000 0.194 38 E C 1.644 177.834 176.600 -0.682 0.000 0.996 38 E CA 0.484 56.711 56.400 -0.288 0.000 0.840 38 E CB 0.141 29.738 29.700 -0.171 0.000 0.772 38 E HN 0.029 nan 8.360 nan 0.000 0.491 39 S N -0.576 114.836 115.700 -0.480 0.000 2.603 39 S HA 0.110 4.579 4.470 -0.001 0.000 0.220 39 S C 1.357 175.826 174.600 -0.219 0.000 0.967 39 S CA 0.548 58.479 58.200 -0.448 0.000 0.920 39 S CB 0.648 63.821 63.200 -0.046 0.000 0.773 39 S HN 0.525 nan 8.310 nan 0.000 0.529 40 G N 0.738 109.431 108.800 -0.178 0.000 2.179 40 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.220 40 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.220 40 G C 0.155 175.018 174.900 -0.062 0.000 0.990 40 G CA -0.113 44.929 45.100 -0.096 0.000 0.646 40 G HN 0.385 nan 8.290 nan 0.000 0.517 41 V N 1.292 121.173 119.914 -0.055 0.000 2.655 41 V HA 0.555 4.675 4.120 -0.001 0.000 0.300 41 V C 0.849 176.850 176.094 -0.154 0.000 1.044 41 V CA 0.685 62.927 62.300 -0.096 0.000 1.095 41 V CB 1.252 33.038 31.823 -0.063 0.000 0.952 41 V HN 1.334 nan 8.190 nan 0.000 0.485 42 A N 4.760 127.412 122.820 -0.280 0.000 2.413 42 A HA 0.925 5.244 4.320 -0.001 0.000 0.307 42 A C -1.219 176.009 177.584 -0.593 0.000 1.087 42 A CA -0.494 51.361 52.037 -0.304 0.000 0.750 42 A CB 1.216 20.079 19.000 -0.228 0.000 1.296 42 A HN 0.567 nan 8.150 nan 0.000 0.423 43 F N -0.045 119.736 119.950 -0.281 0.000 2.538 43 F HA 0.752 5.279 4.527 -0.001 0.000 0.325 43 F C -0.401 175.177 175.800 -0.369 0.000 1.066 43 F CA -0.180 57.712 58.000 -0.180 0.000 0.946 43 F CB 1.777 40.631 39.000 -0.243 0.000 1.199 43 F HN 0.561 nan 8.300 nan 0.000 0.473 44 Y N -0.054 120.413 120.300 0.279 0.000 2.773 44 Y HA 0.441 4.990 4.550 -0.001 0.000 0.323 44 Y C -0.094 175.948 175.900 0.236 0.000 1.183 44 Y CA -1.281 56.938 58.100 0.200 0.000 1.144 44 Y CB 1.013 39.548 38.460 0.125 0.000 1.340 44 Y HN 0.563 nan 8.280 nan 0.000 0.531 45 N N -0.785 118.108 118.700 0.321 0.000 2.890 45 N HA 0.181 4.920 4.740 -0.001 0.000 0.317 45 N C 0.300 175.892 175.510 0.137 0.000 1.355 45 N CA -0.501 52.669 53.050 0.200 0.000 0.803 45 N CB 0.840 39.412 38.487 0.141 0.000 1.465 45 N HN 0.575 nan 8.380 nan 0.000 0.591 46 E N 0.643 120.891 120.200 0.080 0.000 2.068 46 E HA -0.175 4.174 4.350 -0.001 0.000 0.207 46 E C 1.695 178.324 176.600 0.049 0.000 1.032 46 E CA 1.930 58.358 56.400 0.047 0.000 0.839 46 E CB -0.783 28.951 29.700 0.056 0.000 0.758 46 E HN 0.666 nan 8.360 nan 0.000 0.457 47 S N -0.827 114.910 115.700 0.062 0.000 2.402 47 S HA -0.073 4.396 4.470 -0.001 0.000 0.233 47 S C 1.515 176.152 174.600 0.062 0.000 1.030 47 S CA 1.294 59.528 58.200 0.055 0.000 1.003 47 S CB -0.146 63.089 63.200 0.058 0.000 0.813 47 S HN 0.601 nan 8.310 nan 0.000 0.477 48 G N 0.851 109.713 108.800 0.103 0.000 2.135 48 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.183 48 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.183 48 G C -0.355 174.686 174.900 0.235 0.000 1.004 48 G CA -0.406 44.758 45.100 0.108 0.000 0.677 48 G HN 0.464 nan 8.290 nan 0.000 0.512 49 K N 0.702 121.256 120.400 0.257 0.000 2.182 49 K HA 0.475 4.794 4.320 -0.001 0.000 0.262 49 K C 0.461 177.191 176.600 0.217 0.000 0.957 49 K CA -0.840 55.591 56.287 0.240 0.000 0.842 49 K CB 1.712 34.287 32.500 0.124 0.000 1.099 49 K HN 0.110 nan 8.250 nan 0.000 0.438 50 K N 2.524 122.972 120.400 0.081 0.000 2.550 50 K HA -0.153 4.166 4.320 -0.001 0.000 0.280 50 K C -0.251 176.291 176.600 -0.095 0.000 0.987 50 K CA 1.041 57.162 56.287 -0.277 0.000 1.048 50 K CB 0.296 32.648 32.500 -0.247 0.000 0.879 50 K HN 0.536 nan 8.250 nan 0.000 0.491 51 Q N 2.163 121.906 119.800 -0.095 0.000 2.426 51 Q HA 0.057 4.397 4.340 -0.001 0.000 0.278 51 Q C -1.664 174.343 176.000 0.012 0.000 1.007 51 Q CA -0.822 54.980 55.803 -0.002 0.000 0.850 51 Q CB 1.597 30.367 28.738 0.054 0.000 1.427 51 Q HN 0.525 nan 8.270 nan 0.000 0.391 52 D N 3.197 123.612 120.400 0.025 0.000 2.472 52 D HA -0.051 4.589 4.640 -0.001 0.000 0.248 52 D C 0.962 177.274 176.300 0.020 0.000 1.174 52 D CA 0.416 54.442 54.000 0.044 0.000 0.883 52 D CB 0.705 41.550 40.800 0.074 0.000 1.149 52 D HN 0.753 nan 8.370 nan 0.000 0.488 53 I N 3.780 124.289 120.570 -0.102 0.000 2.248 53 I HA -0.320 3.849 4.170 -0.001 0.000 0.248 53 I C 1.503 177.458 176.117 -0.269 0.000 1.107 53 I CA 1.205 62.315 61.300 -0.317 0.000 1.373 53 I CB -0.014 37.465 38.000 -0.869 0.000 1.055 53 I HN 0.364 nan 8.210 nan 0.000 0.418 54 F N 1.009 120.878 119.950 -0.135 0.000 2.216 54 F HA -0.222 4.305 4.527 -0.001 0.000 0.300 54 F C 2.501 178.267 175.800 -0.057 0.000 1.085 54 F CA 1.613 59.554 58.000 -0.098 0.000 1.326 54 F CB -0.485 38.456 39.000 -0.099 0.000 1.027 54 F HN 0.016 nan 8.300 nan 0.000 0.497 55 K N -0.036 120.434 120.400 0.118 0.000 2.062 55 K HA -0.116 4.203 4.320 -0.001 0.000 0.205 55 K C 1.951 178.582 176.600 0.052 0.000 1.051 55 K CA 1.676 58.006 56.287 0.072 0.000 0.941 55 K CB -0.248 32.287 32.500 0.059 0.000 0.719 55 K HN 0.115 nan 8.250 nan 0.000 0.440 56 T N 2.042 116.632 114.554 0.059 0.000 2.788 56 T HA -0.120 4.229 4.350 -0.001 0.000 0.268 56 T C 1.634 176.371 174.700 0.061 0.000 1.044 56 T CA 0.855 63.007 62.100 0.087 0.000 1.139 56 T CB -0.066 68.913 68.868 0.184 0.000 0.867 56 T HN 0.049 nan 8.240 nan 0.000 0.454 57 L N 1.179 122.415 121.223 0.021 0.000 2.046 57 L HA 0.027 4.366 4.340 -0.001 0.000 0.208 57 L C 2.410 179.258 176.870 -0.036 0.000 1.077 57 L CA 1.652 56.475 54.840 -0.027 0.000 0.747 57 L CB -1.094 40.894 42.059 -0.118 0.000 0.896 57 L HN 0.126 nan 8.230 nan 0.000 0.432 58 K N 0.517 120.911 120.400 -0.009 0.000 2.032 58 K HA -0.192 4.127 4.320 -0.001 0.000 0.209 58 K C 1.966 178.559 176.600 -0.011 0.000 1.048 58 K CA 1.637 57.917 56.287 -0.012 0.000 0.927 58 K CB -0.256 32.250 32.500 0.009 0.000 0.712 58 K HN 0.355 nan 8.250 nan 0.000 0.441 59 E N -0.665 119.538 120.200 0.005 0.000 2.209 59 E HA -0.142 4.207 4.350 -0.001 0.000 0.196 59 E C 1.537 178.135 176.600 -0.003 0.000 0.993 59 E CA 1.016 57.418 56.400 0.004 0.000 0.819 59 E CB -0.142 29.569 29.700 0.018 0.000 0.745 59 E HN 0.457 nan 8.360 nan 0.000 0.477 60 A N -0.149 122.676 122.820 0.009 0.000 2.235 60 A HA 0.222 4.541 4.320 -0.001 0.000 0.208 60 A C 1.758 179.363 177.584 0.035 0.000 1.172 60 A CA 0.916 52.973 52.037 0.034 0.000 0.786 60 A CB -0.183 18.865 19.000 0.079 0.000 0.804 60 A HN 0.353 nan 8.150 nan 0.000 0.479 61 G N -1.864 106.930 108.800 -0.010 0.000 2.176 61 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.232 61 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.232 61 G C 0.247 175.096 174.900 -0.085 0.000 0.986 61 G CA -0.016 45.079 45.100 -0.009 0.000 0.643 61 G HN 0.741 nan 8.290 nan 0.000 0.522 62 V N 1.811 121.601 119.914 -0.207 0.000 2.673 62 V HA 0.339 4.459 4.120 -0.001 0.000 0.303 62 V C 1.122 177.118 176.094 -0.163 0.000 1.046 62 V CA 1.169 63.258 62.300 -0.351 0.000 1.126 62 V CB 1.222 32.812 31.823 -0.389 0.000 0.934 62 V HN 0.730 nan 8.190 nan 0.000 0.487 63 N N 1.730 120.352 118.700 -0.130 0.000 2.184 63 N HA 0.181 4.920 4.740 -0.001 0.000 0.234 63 N C -0.863 174.624 175.510 -0.038 0.000 1.282 63 N CA -0.286 52.726 53.050 -0.063 0.000 0.877 63 N CB 0.355 38.829 38.487 -0.022 0.000 1.184 63 N HN 0.538 nan 8.380 nan 0.000 0.510 64 Y N -0.484 119.731 120.300 -0.140 0.000 2.519 64 Y HA 0.574 5.123 4.550 -0.001 0.000 0.336 64 Y C -1.400 174.540 175.900 0.065 0.000 1.089 64 Y CA -0.992 57.080 58.100 -0.047 0.000 1.025 64 Y CB 2.210 40.566 38.460 -0.174 0.000 1.318 64 Y HN -0.166 nan 8.280 nan 0.000 0.452 65 V N 4.838 124.998 119.914 0.410 0.000 2.588 65 V HA 0.585 4.705 4.120 -0.001 0.000 0.304 65 V C -0.700 175.610 176.094 0.361 0.000 1.042 65 V CA -0.968 61.534 62.300 0.336 0.000 0.877 65 V CB 1.973 33.935 31.823 0.232 0.000 0.996 65 V HN 0.679 nan 8.190 nan 0.000 0.425 66 R N 2.737 123.397 120.500 0.266 0.000 2.514 66 R HA 0.839 5.178 4.340 -0.001 0.000 0.301 66 R C -1.776 174.518 176.300 -0.009 0.000 0.962 66 R CA -0.419 55.695 56.100 0.024 0.000 0.882 66 R CB 2.013 32.184 30.300 -0.214 0.000 1.143 66 R HN 0.540 nan 8.270 nan 0.000 0.452 67 V N 5.528 125.385 119.914 -0.095 0.000 2.686 67 V HA 0.469 4.589 4.120 -0.001 0.000 0.306 67 V C -0.855 175.089 176.094 -0.250 0.000 1.065 67 V CA -0.918 61.291 62.300 -0.152 0.000 0.894 67 V CB 1.788 33.517 31.823 -0.158 0.000 1.004 67 V HN 0.908 nan 8.190 nan 0.000 0.424 68 R N 6.411 126.728 120.500 -0.305 0.000 2.490 68 R HA 0.716 5.055 4.340 -0.001 0.000 0.278 68 R C -1.013 174.877 176.300 -0.683 0.000 1.069 68 R CA -0.517 55.294 56.100 -0.481 0.000 1.080 68 R CB 1.035 30.941 30.300 -0.656 0.000 1.030 68 R HN 0.631 nan 8.270 nan 0.000 0.491 69 I N 2.083 122.248 120.570 -0.675 0.000 2.468 69 I HA 0.325 4.494 4.170 -0.001 0.000 0.285 69 I C -0.739 175.196 176.117 -0.303 0.000 1.039 69 I CA -0.763 60.243 61.300 -0.490 0.000 1.074 69 I CB 1.421 39.158 38.000 -0.438 0.000 1.228 69 I HN 0.453 nan 8.210 nan 0.000 0.436 70 W N 4.315 125.527 121.300 -0.146 0.000 2.496 70 W HA 0.346 5.005 4.660 -0.001 0.000 0.327 70 W C 0.898 177.379 176.519 -0.063 0.000 1.086 70 W CA -0.646 56.627 57.345 -0.120 0.000 1.222 70 W CB 0.776 30.129 29.460 -0.178 0.000 1.304 70 W HN 0.518 nan 8.180 nan 0.000 0.547 71 N N 1.362 120.103 118.700 0.069 0.000 2.013 71 N HA -0.215 4.525 4.740 -0.001 0.000 0.195 71 N C 0.019 175.483 175.510 -0.076 0.000 1.051 71 N CA 1.651 54.595 53.050 -0.177 0.000 0.851 71 N CB -0.056 38.091 38.487 -0.566 0.000 1.044 71 N HN 0.305 nan 8.380 nan 0.000 0.422 72 D N -1.011 119.312 120.400 -0.128 0.000 2.429 72 D HA 0.183 4.822 4.640 -0.001 0.000 0.255 72 D C -2.687 173.444 176.300 -0.281 0.000 1.257 72 D CA -1.774 52.169 54.000 -0.096 0.000 0.890 72 D CB 1.015 41.727 40.800 -0.147 0.000 1.267 72 D HN 0.050 nan 8.370 nan 0.000 0.521 73 P HA 0.122 nan 4.420 nan 0.000 0.237 73 P C -1.126 175.179 177.300 -1.659 0.000 1.723 73 P CA 0.026 62.581 63.100 -0.907 0.000 0.882 73 P CB -0.632 30.806 31.700 -0.436 0.000 1.810 74 Y N -0.458 119.050 120.300 -1.319 0.000 2.588 74 Y HA 0.306 4.856 4.550 -0.001 0.000 0.343 74 Y C 0.607 176.009 175.900 -0.830 0.000 1.065 74 Y CA -1.217 56.279 58.100 -1.007 0.000 1.038 74 Y CB 0.851 39.011 38.460 -0.501 0.000 1.297 74 Y HN -0.095 nan 8.280 nan 0.000 0.467 75 D N 0.150 120.404 120.400 -0.244 0.000 2.433 75 D HA 0.403 5.042 4.640 -0.001 0.000 0.255 75 D C 1.134 177.390 176.300 -0.073 0.000 1.226 75 D CA -0.109 53.874 54.000 -0.029 0.000 1.015 75 D CB 0.623 41.464 40.800 0.068 0.000 1.091 75 D HN 0.633 nan 8.370 nan 0.000 0.527 76 A N 0.112 122.910 122.820 -0.037 0.000 1.986 76 A HA -0.241 4.078 4.320 -0.001 0.000 0.220 76 A C 1.628 179.162 177.584 -0.082 0.000 1.171 76 A CA 1.384 53.389 52.037 -0.053 0.000 0.640 76 A CB -0.807 18.176 19.000 -0.027 0.000 0.811 76 A HN 0.603 nan 8.150 nan 0.000 0.451 77 N N -0.892 117.752 118.700 -0.093 0.000 2.461 77 N HA 0.123 4.863 4.740 -0.001 0.000 0.188 77 N C 1.127 176.543 175.510 -0.157 0.000 1.134 77 N CA 1.041 54.021 53.050 -0.118 0.000 0.878 77 N CB 0.283 38.697 38.487 -0.121 0.000 0.972 77 N HN 0.703 nan 8.380 nan 0.000 0.456 78 G N 0.876 109.578 108.800 -0.163 0.000 2.141 78 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.231 78 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.231 78 G C -0.266 174.569 174.900 -0.108 0.000 0.984 78 G CA -0.486 44.505 45.100 -0.182 0.000 0.660 78 G HN 0.272 nan 8.290 nan 0.000 0.525 79 N N 1.537 120.100 118.700 -0.229 0.000 2.411 79 N HA 0.441 5.180 4.740 -0.001 0.000 0.259 79 N C 0.975 176.353 175.510 -0.221 0.000 1.103 79 N CA 0.704 53.500 53.050 -0.423 0.000 0.954 79 N CB 1.215 38.999 38.487 -1.172 0.000 1.085 79 N HN 0.499 nan 8.380 nan 0.000 0.485 80 G N 1.278 110.006 108.800 -0.119 0.000 2.484 80 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.235 80 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.235 80 G C 0.384 175.169 174.900 -0.190 0.000 1.282 80 G CA -0.115 44.775 45.100 -0.350 0.000 0.857 80 G HN 0.537 nan 8.290 nan 0.000 0.571 81 Y N 1.463 121.441 120.300 -0.537 0.000 2.561 81 Y HA 0.196 4.745 4.550 -0.001 0.000 0.291 81 Y C 2.049 177.706 175.900 -0.404 0.000 1.141 81 Y CA 0.189 57.867 58.100 -0.705 0.000 1.303 81 Y CB -0.623 36.924 38.460 -1.522 0.000 1.015 81 Y HN 1.038 nan 8.280 nan 0.000 0.547 82 G N -0.690 108.122 108.800 0.020 0.000 2.484 82 G HA2 0.034 3.993 3.960 -0.001 0.000 0.225 82 G HA3 0.034 3.993 3.960 -0.001 0.000 0.225 82 G C 0.806 176.002 174.900 0.493 0.000 1.250 82 G CA -0.056 45.185 45.100 0.236 0.000 0.926 82 G HN 0.961 nan 8.290 nan 0.000 0.581 83 G N -0.919 108.277 108.800 0.660 0.000 2.233 83 G HA2 0.326 4.286 3.960 -0.001 0.000 0.270 83 G HA3 0.326 4.286 3.960 -0.001 0.000 0.270 83 G C 1.892 177.128 174.900 0.561 0.000 1.011 83 G CA 1.245 46.927 45.100 0.971 0.000 0.762 83 G HN 3.062 nan 8.290 nan 0.000 0.511 84 G N -0.680 108.323 108.800 0.338 0.000 2.195 84 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.224 84 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.224 84 G C 0.535 175.490 174.900 0.091 0.000 0.990 84 G CA 0.364 45.510 45.100 0.076 0.000 0.639 84 G HN 1.752 nan 8.290 nan 0.000 0.514 85 N N 0.035 118.855 118.700 0.199 0.000 2.716 85 N HA -0.176 4.563 4.740 -0.001 0.000 0.250 85 N C -0.149 175.386 175.510 0.042 0.000 1.033 85 N CA 1.458 54.523 53.050 0.025 0.000 0.727 85 N CB -1.753 36.682 38.487 -0.087 0.000 0.950 85 N HN 0.853 nan 8.380 nan 0.000 0.541 86 N N 1.651 120.376 118.700 0.041 0.000 2.400 86 N HA 0.106 4.846 4.740 -0.001 0.000 0.267 86 N C -0.071 175.384 175.510 -0.091 0.000 1.208 86 N CA -0.085 52.852 53.050 -0.188 0.000 0.951 86 N CB 0.537 38.659 38.487 -0.608 0.000 1.227 86 N HN 0.334 nan 8.380 nan 0.000 0.488 87 D N 0.538 120.937 120.400 -0.002 0.000 2.621 87 D HA 0.139 4.778 4.640 -0.001 0.000 0.255 87 D C 0.878 177.189 176.300 0.019 0.000 1.122 87 D CA -0.811 53.233 54.000 0.072 0.000 1.096 87 D CB 0.239 41.150 40.800 0.184 0.000 1.282 87 D HN 0.090 nan 8.370 nan 0.000 0.619 88 L N -0.059 121.212 121.223 0.080 0.000 2.042 88 L HA -0.118 4.221 4.340 -0.001 0.000 0.210 88 L C 1.753 178.620 176.870 -0.005 0.000 1.076 88 L CA 2.076 56.940 54.840 0.039 0.000 0.749 88 L CB -0.912 41.208 42.059 0.101 0.000 0.893 88 L HN 0.430 nan 8.230 nan 0.000 0.432 89 E N 0.048 120.255 120.200 0.012 0.000 2.058 89 E HA -0.227 4.122 4.350 -0.001 0.000 0.194 89 E C 2.194 178.776 176.600 -0.029 0.000 0.997 89 E CA 1.738 58.132 56.400 -0.008 0.000 0.801 89 E CB -0.221 29.480 29.700 0.001 0.000 0.746 89 E HN 0.490 nan 8.360 nan 0.000 0.450 90 K N -0.116 120.267 120.400 -0.027 0.000 2.217 90 K HA 0.046 4.365 4.320 -0.001 0.000 0.202 90 K C 2.092 178.638 176.600 -0.089 0.000 1.051 90 K CA 0.825 57.081 56.287 -0.052 0.000 0.952 90 K CB -0.039 32.431 32.500 -0.049 0.000 0.736 90 K HN 0.101 nan 8.250 nan 0.000 0.453 91 A N 1.574 124.330 122.820 -0.106 0.000 1.933 91 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 91 A C 2.069 179.581 177.584 -0.119 0.000 1.175 91 A CA 1.223 53.177 52.037 -0.138 0.000 0.628 91 A CB -0.495 18.399 19.000 -0.177 0.000 0.814 91 A HN 0.157 nan 8.150 nan 0.000 0.444 92 I N -0.885 119.628 120.570 -0.095 0.000 2.252 92 I HA -0.277 3.892 4.170 -0.001 0.000 0.245 92 I C 2.810 178.859 176.117 -0.114 0.000 1.102 92 I CA 1.293 62.538 61.300 -0.092 0.000 1.385 92 I CB -0.454 37.506 38.000 -0.067 0.000 1.064 92 I HN 0.444 nan 8.210 nan 0.000 0.414 93 Q N 0.663 120.399 119.800 -0.107 0.000 2.061 93 Q HA -0.216 4.123 4.340 -0.001 0.000 0.204 93 Q C 2.384 178.262 176.000 -0.203 0.000 0.984 93 Q CA 1.731 57.457 55.803 -0.128 0.000 0.846 93 Q CB -0.093 28.589 28.738 -0.093 0.000 0.902 93 Q HN 0.536 nan 8.270 nan 0.000 0.421 94 I N -0.117 120.345 120.570 -0.180 0.000 2.252 94 I HA -0.193 3.977 4.170 -0.001 0.000 0.245 94 I C 2.346 178.281 176.117 -0.305 0.000 1.102 94 I CA 1.071 62.230 61.300 -0.235 0.000 1.385 94 I CB -0.641 37.329 38.000 -0.051 0.000 1.064 94 I HN 0.293 nan 8.210 nan 0.000 0.414 95 G N 0.950 109.634 108.800 -0.192 0.000 2.440 95 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.218 95 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.218 95 G C 1.733 176.510 174.900 -0.205 0.000 1.154 95 G CA 0.664 45.664 45.100 -0.166 0.000 0.767 95 G HN 0.309 nan 8.290 nan 0.000 0.552 96 K N 0.040 120.314 120.400 -0.210 0.000 2.063 96 K HA -0.068 4.251 4.320 -0.001 0.000 0.208 96 K C 2.745 179.182 176.600 -0.271 0.000 1.048 96 K CA 1.143 57.311 56.287 -0.200 0.000 0.928 96 K CB -0.162 32.238 32.500 -0.167 0.000 0.713 96 K HN 0.189 nan 8.250 nan 0.000 0.442 97 R N 0.158 120.393 120.500 -0.442 0.000 2.115 97 R HA -0.030 4.309 4.340 -0.001 0.000 0.226 97 R C 2.316 178.266 176.300 -0.584 0.000 1.100 97 R CA 0.967 56.697 56.100 -0.618 0.000 0.980 97 R CB -0.195 29.458 30.300 -1.079 0.000 0.875 97 R HN 0.177 nan 8.270 nan 0.000 0.445 98 A N 0.406 122.917 122.820 -0.515 0.000 1.873 98 A HA -0.113 4.207 4.320 -0.001 0.000 0.215 98 A C 2.121 179.629 177.584 -0.127 0.000 1.186 98 A CA 1.695 53.623 52.037 -0.183 0.000 0.616 98 A CB -0.740 18.214 19.000 -0.076 0.000 0.823 98 A HN 0.204 nan 8.150 nan 0.000 0.442 99 T N 0.412 114.876 114.554 -0.150 0.000 2.788 99 T HA -0.006 4.344 4.350 -0.001 0.000 0.268 99 T C 2.107 176.746 174.700 -0.102 0.000 1.044 99 T CA 1.434 63.464 62.100 -0.117 0.000 1.139 99 T CB -0.390 68.412 68.868 -0.110 0.000 0.867 99 T HN 0.568 nan 8.240 nan 0.000 0.454 100 A N 1.739 124.487 122.820 -0.121 0.000 2.121 100 A HA -0.023 4.296 4.320 -0.001 0.000 0.218 100 A C 1.784 179.328 177.584 -0.066 0.000 1.154 100 A CA 0.939 52.919 52.037 -0.095 0.000 0.679 100 A CB -0.200 18.732 19.000 -0.114 0.000 0.795 100 A HN 0.403 nan 8.150 nan 0.000 0.458 101 N N -0.498 118.167 118.700 -0.059 0.000 2.328 101 N HA 0.212 4.951 4.740 -0.001 0.000 0.247 101 N C 0.662 176.159 175.510 -0.023 0.000 1.165 101 N CA 0.662 53.701 53.050 -0.017 0.000 0.873 101 N CB 0.539 39.049 38.487 0.039 0.000 1.125 101 N HN 0.491 nan 8.380 nan 0.000 0.513 102 G N 1.717 110.490 108.800 -0.046 0.000 2.323 102 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.292 102 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.292 102 G C -0.058 174.797 174.900 -0.074 0.000 1.040 102 G CA 0.356 45.423 45.100 -0.056 0.000 0.942 102 G HN 0.279 nan 8.290 nan 0.000 0.506 103 M N -0.208 119.339 119.600 -0.089 0.000 2.326 103 M HA 0.393 4.872 4.480 -0.001 0.000 0.306 103 M C 0.271 176.442 176.300 -0.215 0.000 1.054 103 M CA -1.012 54.210 55.300 -0.130 0.000 0.922 103 M CB 1.977 34.548 32.600 -0.048 0.000 1.632 103 M HN -0.096 nan 8.290 nan 0.000 0.436 104 K N 1.726 121.862 120.400 -0.440 0.000 2.276 104 K HA 0.425 4.744 4.320 -0.001 0.000 0.259 104 K C -0.830 175.526 176.600 -0.407 0.000 1.001 104 K CA -0.415 55.522 56.287 -0.583 0.000 0.927 104 K CB 0.913 32.700 32.500 -1.187 0.000 0.969 104 K HN 0.513 nan 8.250 nan 0.000 0.490 105 L N 1.599 122.721 121.223 -0.168 0.000 2.334 105 L HA 0.414 4.753 4.340 -0.001 0.000 0.273 105 L C -0.985 176.007 176.870 0.205 0.000 1.013 105 L CA -0.439 54.425 54.840 0.040 0.000 0.816 105 L CB 1.276 43.325 42.059 -0.017 0.000 1.278 105 L HN 0.456 nan 8.230 nan 0.000 0.431 106 L N 4.976 126.328 121.223 0.214 0.000 2.318 106 L HA 0.648 4.987 4.340 -0.001 0.000 0.277 106 L C -0.540 176.282 176.870 -0.079 0.000 1.008 106 L CA -0.599 54.295 54.840 0.090 0.000 0.846 106 L CB 1.287 43.289 42.059 -0.096 0.000 1.220 106 L HN 0.862 nan 8.230 nan 0.000 0.423 107 A N 3.305 126.058 122.820 -0.111 0.000 2.347 107 A HA 0.257 4.577 4.320 -0.001 0.000 0.287 107 A C -0.394 176.976 177.584 -0.356 0.000 1.199 107 A CA -0.376 51.482 52.037 -0.298 0.000 0.851 107 A CB 0.210 19.012 19.000 -0.330 0.000 1.118 107 A HN 0.685 nan 8.150 nan 0.000 0.525 108 D N 3.095 123.253 120.400 -0.402 0.000 2.473 108 D HA 0.390 5.030 4.640 -0.001 0.000 0.226 108 D C -1.195 174.919 176.300 -0.310 0.000 1.089 108 D CA -0.320 53.529 54.000 -0.253 0.000 0.883 108 D CB -0.085 40.644 40.800 -0.118 0.000 1.029 108 D HN 0.240 nan 8.370 nan 0.000 0.517 109 F N 2.648 122.508 119.950 -0.151 0.000 2.444 109 F HA 0.199 4.725 4.527 -0.002 0.000 0.360 109 F C 1.943 177.582 175.800 -0.268 0.000 1.106 109 F CA -0.256 57.532 58.000 -0.353 0.000 1.170 109 F CB 0.905 39.391 39.000 -0.855 0.000 1.113 109 F HN 0.481 nan 8.300 nan 0.000 0.521 110 H N 2.933 121.969 119.070 -0.058 0.000 2.535 110 H HA -0.056 4.499 4.556 -0.001 0.000 0.273 110 H C 0.004 175.486 175.328 0.257 0.000 0.983 110 H CA 0.241 56.372 56.048 0.139 0.000 1.238 110 H CB 0.146 30.097 29.762 0.316 0.000 1.412 110 H HN 0.583 nan 8.280 nan 0.000 0.562 111 Y N 0.882 121.442 120.300 0.433 0.000 3.078 111 Y HA -0.248 4.301 4.550 -0.001 0.000 0.202 111 Y C 0.304 176.276 175.900 0.120 0.000 1.322 111 Y CA 0.727 58.974 58.100 0.245 0.000 1.118 111 Y CB -1.936 36.715 38.460 0.318 0.000 1.343 111 Y HN 0.100 nan 8.280 nan 0.000 0.499 112 S N -1.437 114.406 115.700 0.238 0.000 2.615 112 S HA 0.498 4.967 4.470 -0.001 0.000 0.268 112 S C 0.113 174.780 174.600 0.112 0.000 1.146 112 S CA -0.561 57.765 58.200 0.210 0.000 0.818 112 S CB 1.322 64.742 63.200 0.367 0.000 1.111 112 S HN 0.072 nan 8.310 nan 0.000 0.465 113 D N 0.398 120.778 120.400 -0.033 0.000 2.340 113 D HA 0.353 4.993 4.640 -0.001 0.000 0.220 113 D C -0.288 175.706 176.300 -0.510 0.000 1.039 113 D CA 0.789 54.569 54.000 -0.367 0.000 0.866 113 D CB 0.092 40.422 40.800 -0.784 0.000 0.913 113 D HN 0.257 nan 8.370 nan 0.000 0.523 114 F N -1.212 118.296 119.950 -0.738 0.000 2.985 114 F HA 0.269 4.795 4.527 -0.001 0.000 0.322 114 F C -1.309 174.136 175.800 -0.591 0.000 1.187 114 F CA -2.072 55.125 58.000 -1.339 0.000 0.910 114 F CB 0.139 38.790 39.000 -0.581 0.000 1.411 114 F HN -0.222 nan 8.300 nan 0.000 0.492 115 W N 2.494 123.439 121.300 -0.592 0.000 2.601 115 W HA 0.303 4.963 4.660 -0.001 0.000 0.333 115 W C 0.021 176.770 176.519 0.383 0.000 1.080 115 W CA 0.637 58.104 57.345 0.203 0.000 1.212 115 W CB -0.496 28.963 29.460 -0.002 0.000 1.127 115 W HN 0.559 nan 8.180 nan 0.000 0.558 116 A N 4.126 127.430 122.820 0.808 0.000 2.291 116 A HA 0.648 4.968 4.320 -0.001 0.000 0.311 116 A C -0.589 177.100 177.584 0.176 0.000 1.224 116 A CA -0.552 51.709 52.037 0.373 0.000 0.821 116 A CB 0.616 19.747 19.000 0.218 0.000 1.172 116 A HN 0.594 nan 8.150 nan 0.000 0.494 117 D N 1.790 122.266 120.400 0.128 0.000 2.895 117 D HA 0.487 5.126 4.640 -0.001 0.000 0.320 117 D C -2.627 173.689 176.300 0.027 0.000 1.249 117 D CA -1.156 52.869 54.000 0.041 0.000 0.997 117 D CB 0.026 40.845 40.800 0.031 0.000 1.430 117 D HN 0.056 nan 8.370 nan 0.000 0.558 118 P HA -0.024 nan 4.420 nan 0.000 0.216 118 P C 0.916 178.235 177.300 0.031 0.000 1.150 118 P CA 2.678 65.798 63.100 0.034 0.000 0.843 118 P CB 0.041 31.759 31.700 0.031 0.000 0.787 119 A N -1.864 120.966 122.820 0.016 0.000 2.147 119 A HA 0.085 4.404 4.320 -0.001 0.000 0.211 119 A C 0.785 178.393 177.584 0.039 0.000 1.160 119 A CA 0.642 52.690 52.037 0.018 0.000 0.781 119 A CB -0.143 18.855 19.000 -0.004 0.000 0.842 119 A HN 0.113 nan 8.150 nan 0.000 0.475 120 K N 0.884 121.325 120.400 0.068 0.000 2.502 120 K HA 0.438 4.757 4.320 -0.001 0.000 0.254 120 K C -1.249 175.426 176.600 0.125 0.000 0.947 120 K CA -0.354 55.994 56.287 0.102 0.000 0.834 120 K CB 1.409 34.005 32.500 0.160 0.000 1.112 120 K HN 0.009 nan 8.250 nan 0.000 0.427 121 Q N 2.470 122.329 119.800 0.098 0.000 2.903 121 Q HA 0.109 4.449 4.340 -0.001 0.000 0.342 121 Q C -1.042 175.020 176.000 0.104 0.000 0.808 121 Q CA -0.458 55.413 55.803 0.113 0.000 1.004 121 Q CB 1.217 29.992 28.738 0.062 0.000 1.470 121 Q HN 0.385 nan 8.270 nan 0.000 0.387 122 K N 0.852 121.318 120.400 0.111 0.000 2.350 122 K HA 0.452 4.771 4.320 -0.001 0.000 0.279 122 K C -0.156 176.531 176.600 0.145 0.000 1.027 122 K CA 0.021 56.334 56.287 0.043 0.000 0.969 122 K CB 0.778 33.175 32.500 -0.173 0.000 0.954 122 K HN 0.300 nan 8.250 nan 0.000 0.474 123 A N 5.851 128.742 122.820 0.118 0.000 2.445 123 A HA 0.289 4.608 4.320 -0.001 0.000 0.242 123 A C -2.217 175.463 177.584 0.160 0.000 1.075 123 A CA -1.106 51.035 52.037 0.174 0.000 0.777 123 A CB -0.354 18.768 19.000 0.203 0.000 1.013 123 A HN 0.674 nan 8.150 nan 0.000 0.493 124 P HA 0.086 nan 4.420 nan 0.000 0.269 124 P C 0.468 177.746 177.300 -0.037 0.000 1.215 124 P CA -0.152 62.825 63.100 -0.205 0.000 0.780 124 P CB 0.521 31.690 31.700 -0.885 0.000 0.898 125 K N 1.952 122.376 120.400 0.040 0.000 2.074 125 K HA -0.214 4.105 4.320 -0.001 0.000 0.209 125 K C 1.872 178.502 176.600 0.051 0.000 1.048 125 K CA 2.032 58.376 56.287 0.096 0.000 0.926 125 K CB -0.618 31.924 32.500 0.069 0.000 0.713 125 K HN 0.468 nan 8.250 nan 0.000 0.444 126 A N 0.395 123.196 122.820 -0.032 0.000 2.019 126 A HA -0.141 4.179 4.320 -0.001 0.000 0.219 126 A C 1.057 178.830 177.584 0.316 0.000 1.164 126 A CA 1.008 53.094 52.037 0.083 0.000 0.644 126 A CB -0.451 18.576 19.000 0.044 0.000 0.805 126 A HN 0.399 nan 8.150 nan 0.000 0.449 127 W N -1.000 120.313 121.300 0.022 0.000 3.220 127 W HA 0.528 5.187 4.660 -0.002 0.000 0.328 127 W C 2.072 178.609 176.519 0.031 0.000 1.205 127 W CA -0.888 56.466 57.345 0.016 0.000 1.773 127 W CB -1.243 28.222 29.460 0.008 0.000 1.086 127 W HN 0.399 nan 8.180 nan 0.000 0.622 128 A N 2.440 125.397 122.820 0.228 0.000 1.909 128 A HA -0.290 4.029 4.320 -0.001 0.000 0.221 128 A C 1.231 178.888 177.584 0.122 0.000 1.223 128 A CA 2.513 54.640 52.037 0.149 0.000 0.658 128 A CB -1.102 17.964 19.000 0.110 0.000 0.831 128 A HN 0.396 nan 8.150 nan 0.000 0.462 129 N N -1.368 117.398 118.700 0.110 0.000 2.660 129 N HA 0.512 5.252 4.740 -0.001 0.000 0.316 129 N C -0.916 174.634 175.510 0.066 0.000 1.774 129 N CA -0.168 52.929 53.050 0.078 0.000 0.946 129 N CB 0.257 38.778 38.487 0.057 0.000 1.322 129 N HN 0.354 nan 8.380 nan 0.000 0.492 130 L N 0.627 121.893 121.223 0.072 0.000 2.325 130 L HA 0.452 4.792 4.340 -0.001 0.000 0.278 130 L C 0.271 177.153 176.870 0.019 0.000 1.023 130 L CA -1.246 53.608 54.840 0.022 0.000 0.811 130 L CB 1.040 43.083 42.059 -0.027 0.000 1.249 130 L HN 0.400 nan 8.230 nan 0.000 0.431 131 N N 1.092 119.796 118.700 0.007 0.000 2.326 131 N HA -0.093 4.646 4.740 -0.001 0.000 0.239 131 N C 0.724 176.256 175.510 0.036 0.000 1.301 131 N CA -0.169 52.904 53.050 0.038 0.000 0.909 131 N CB 0.541 39.047 38.487 0.031 0.000 1.156 131 N HN 0.549 nan 8.380 nan 0.000 0.462 132 F N 0.693 120.610 119.950 -0.054 0.000 2.065 132 F HA -0.208 4.319 4.527 -0.001 0.000 0.298 132 F C 2.044 177.783 175.800 -0.102 0.000 1.112 132 F CA 1.847 59.801 58.000 -0.077 0.000 1.212 132 F CB -0.167 38.795 39.000 -0.064 0.000 0.975 132 F HN 0.484 nan 8.300 nan 0.000 0.476 133 E N 0.420 120.550 120.200 -0.117 0.000 2.049 133 E HA -0.239 4.110 4.350 -0.001 0.000 0.198 133 E C 1.970 178.398 176.600 -0.287 0.000 1.007 133 E CA 1.777 58.051 56.400 -0.211 0.000 0.809 133 E CB -0.779 28.883 29.700 -0.064 0.000 0.749 133 E HN 0.517 nan 8.360 nan 0.000 0.450 134 D N 0.343 120.614 120.400 -0.216 0.000 2.178 134 D HA -0.122 4.517 4.640 -0.001 0.000 0.202 134 D C 1.880 177.955 176.300 -0.375 0.000 0.974 134 D CA 0.744 54.607 54.000 -0.229 0.000 0.841 134 D CB -0.144 40.569 40.800 -0.145 0.000 0.953 134 D HN 0.181 nan 8.370 nan 0.000 0.478 135 K N 1.303 121.438 120.400 -0.442 0.000 2.057 135 K HA -0.151 4.168 4.320 -0.001 0.000 0.206 135 K C 2.009 178.137 176.600 -0.788 0.000 1.050 135 K CA 0.925 56.820 56.287 -0.653 0.000 0.935 135 K CB 0.111 32.357 32.500 -0.422 0.000 0.715 135 K HN -0.082 nan 8.250 nan 0.000 0.439 136 K N 0.284 120.247 120.400 -0.728 0.000 2.009 136 K HA -0.168 4.152 4.320 -0.001 0.000 0.210 136 K C 2.134 178.485 176.600 -0.414 0.000 1.049 136 K CA 2.084 57.990 56.287 -0.635 0.000 0.929 136 K CB -0.389 31.689 32.500 -0.704 0.000 0.714 136 K HN 0.302 nan 8.250 nan 0.000 0.440 137 T N -1.032 113.320 114.554 -0.336 0.000 2.915 137 T HA -0.009 4.340 4.350 -0.001 0.000 0.269 137 T C 1.852 176.465 174.700 -0.144 0.000 1.071 137 T CA 1.183 63.188 62.100 -0.159 0.000 1.132 137 T CB -0.143 68.648 68.868 -0.127 0.000 0.878 137 T HN 0.302 nan 8.240 nan 0.000 0.479 138 A N 1.245 123.840 122.820 -0.375 0.000 1.898 138 A HA 0.198 4.518 4.320 -0.001 0.000 0.216 138 A C 2.385 179.752 177.584 -0.361 0.000 1.181 138 A CA 1.391 53.176 52.037 -0.420 0.000 0.620 138 A CB -0.954 17.542 19.000 -0.840 0.000 0.819 138 A HN 0.594 nan 8.150 nan 0.000 0.442 139 L N -1.572 119.263 121.223 -0.647 0.000 2.017 139 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 139 L C 2.520 179.372 176.870 -0.031 0.000 1.073 139 L CA 2.306 56.980 54.840 -0.277 0.000 0.745 139 L CB -0.440 41.336 42.059 -0.471 0.000 0.894 139 L HN 0.585 nan 8.230 nan 0.000 0.432 140 Y N 0.376 120.568 120.300 -0.180 0.000 2.145 140 Y HA -0.344 4.205 4.550 -0.001 0.000 0.286 140 Y C 2.642 178.516 175.900 -0.044 0.000 1.145 140 Y CA 2.166 60.203 58.100 -0.104 0.000 1.148 140 Y CB -0.473 37.917 38.460 -0.117 0.000 0.981 140 Y HN 0.292 nan 8.280 nan 0.000 0.507 141 Q N -0.355 119.314 119.800 -0.218 0.000 2.061 141 Q HA -0.247 4.092 4.340 -0.001 0.000 0.204 141 Q C 2.189 178.112 176.000 -0.128 0.000 0.984 141 Q CA 2.288 57.942 55.803 -0.247 0.000 0.846 141 Q CB -1.171 27.558 28.738 -0.015 0.000 0.902 141 Q HN 0.708 nan 8.270 nan 0.000 0.421 142 Y N 0.476 120.743 120.300 -0.055 0.000 2.114 142 Y HA -0.254 4.296 4.550 -0.001 0.000 0.282 142 Y C 2.070 177.914 175.900 -0.093 0.000 1.165 142 Y CA 2.322 60.448 58.100 0.044 0.000 1.148 142 Y CB -0.722 37.915 38.460 0.295 0.000 0.972 142 Y HN 0.173 nan 8.280 nan 0.000 0.504 143 T N 0.164 114.512 114.554 -0.343 0.000 2.708 143 T HA -0.196 4.153 4.350 -0.001 0.000 0.266 143 T C 1.796 176.247 174.700 -0.415 0.000 1.037 143 T CA 1.765 63.498 62.100 -0.611 0.000 1.146 143 T CB -0.298 68.341 68.868 -0.380 0.000 0.865 143 T HN 0.107 nan 8.240 nan 0.000 0.435 144 K N 1.240 121.397 120.400 -0.405 0.000 2.009 144 K HA -0.123 4.196 4.320 -0.001 0.000 0.210 144 K C 2.454 178.928 176.600 -0.210 0.000 1.049 144 K CA 1.546 57.630 56.287 -0.339 0.000 0.929 144 K CB -0.464 31.711 32.500 -0.542 0.000 0.714 144 K HN 0.142 nan 8.250 nan 0.000 0.440 145 Q N -0.148 119.536 119.800 -0.194 0.000 2.050 145 Q HA -0.067 4.272 4.340 -0.001 0.000 0.202 145 Q C 2.183 178.120 176.000 -0.105 0.000 0.980 145 Q CA 2.231 57.968 55.803 -0.110 0.000 0.840 145 Q CB -0.265 28.441 28.738 -0.053 0.000 0.898 145 Q HN 0.312 nan 8.270 nan 0.000 0.424 146 S N 0.033 115.623 115.700 -0.183 0.000 2.353 146 S HA -0.152 4.317 4.470 -0.001 0.000 0.222 146 S C 1.652 176.241 174.600 -0.018 0.000 1.035 146 S CA 1.045 59.178 58.200 -0.112 0.000 1.025 146 S CB -0.369 62.732 63.200 -0.165 0.000 0.902 146 S HN 0.202 nan 8.310 nan 0.000 0.440 147 L N 1.800 123.017 121.223 -0.010 0.000 2.042 147 L HA -0.062 4.277 4.340 -0.001 0.000 0.210 147 L C 2.300 179.165 176.870 -0.009 0.000 1.076 147 L CA 1.712 56.565 54.840 0.022 0.000 0.749 147 L CB -0.908 41.161 42.059 0.018 0.000 0.893 147 L HN 0.265 nan 8.230 nan 0.000 0.432 148 K N -0.877 119.504 120.400 -0.032 0.000 2.097 148 K HA -0.137 4.182 4.320 -0.001 0.000 0.206 148 K C 2.032 178.618 176.600 -0.023 0.000 1.049 148 K CA 1.198 57.469 56.287 -0.027 0.000 0.933 148 K CB -0.028 32.451 32.500 -0.034 0.000 0.717 148 K HN 0.282 nan 8.250 nan 0.000 0.442 149 A N 0.882 123.687 122.820 -0.025 0.000 1.972 149 A HA -0.146 4.174 4.320 -0.001 0.000 0.219 149 A C 2.056 179.624 177.584 -0.026 0.000 1.169 149 A CA 1.473 53.496 52.037 -0.023 0.000 0.635 149 A CB -0.382 18.607 19.000 -0.019 0.000 0.810 149 A HN 0.321 nan 8.150 nan 0.000 0.446 150 M N -0.949 118.636 119.600 -0.025 0.000 2.156 150 M HA -0.095 4.384 4.480 -0.001 0.000 0.264 150 M C 2.078 178.359 176.300 -0.031 0.000 1.067 150 M CA 1.136 56.416 55.300 -0.033 0.000 1.131 150 M CB -0.220 32.362 32.600 -0.029 0.000 1.368 150 M HN 0.168 nan 8.290 nan 0.000 0.416 151 K N 0.602 120.989 120.400 -0.022 0.000 2.032 151 K HA -0.079 4.240 4.320 -0.001 0.000 0.209 151 K C 2.053 178.638 176.600 -0.024 0.000 1.048 151 K CA 1.694 57.969 56.287 -0.020 0.000 0.927 151 K CB -0.679 31.814 32.500 -0.012 0.000 0.712 151 K HN 0.320 nan 8.250 nan 0.000 0.441 152 A N 1.309 124.115 122.820 -0.024 0.000 1.978 152 A HA -0.109 4.211 4.320 -0.001 0.000 0.220 152 A C 2.199 179.764 177.584 -0.030 0.000 1.170 152 A CA 1.980 54.003 52.037 -0.024 0.000 0.636 152 A CB -0.467 18.520 19.000 -0.022 0.000 0.810 152 A HN 0.316 nan 8.150 nan 0.000 0.448 153 A N -1.691 121.107 122.820 -0.036 0.000 2.235 153 A HA 0.399 4.719 4.320 -0.001 0.000 0.208 153 A C 1.776 179.330 177.584 -0.050 0.000 1.172 153 A CA 1.173 53.183 52.037 -0.046 0.000 0.786 153 A CB -1.103 17.864 19.000 -0.054 0.000 0.804 153 A HN 1.919 nan 8.150 nan 0.000 0.479 154 G N -0.681 108.092 108.800 -0.044 0.000 2.143 154 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.248 154 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.248 154 G C 0.106 174.973 174.900 -0.055 0.000 0.991 154 G CA 0.277 45.349 45.100 -0.045 0.000 0.689 154 G HN 0.513 nan 8.290 nan 0.000 0.522 155 I N 0.935 121.470 120.570 -0.058 0.000 2.556 155 I HA 0.166 4.335 4.170 -0.001 0.000 0.284 155 I C 0.403 176.485 176.117 -0.058 0.000 1.114 155 I CA -0.283 60.976 61.300 -0.068 0.000 1.418 155 I CB 0.830 38.788 38.000 -0.071 0.000 1.394 155 I HN 0.079 nan 8.210 nan 0.000 0.552 156 D N 8.160 128.518 120.400 -0.070 0.000 2.422 156 D HA 0.267 4.907 4.640 -0.001 0.000 0.227 156 D C -0.305 175.953 176.300 -0.070 0.000 1.190 156 D CA -0.184 53.775 54.000 -0.069 0.000 0.905 156 D CB 0.211 40.958 40.800 -0.088 0.000 1.034 156 D HN 0.249 nan 8.370 nan 0.000 0.507 157 I N 3.122 123.671 120.570 -0.034 0.000 2.312 157 I HA 0.306 4.476 4.170 -0.001 0.000 0.291 157 I C 1.585 177.717 176.117 0.026 0.000 1.031 157 I CA -0.445 60.853 61.300 -0.002 0.000 1.293 157 I CB 1.839 39.851 38.000 0.020 0.000 1.403 157 I HN 0.518 nan 8.210 nan 0.000 0.484 158 G N 6.328 115.166 108.800 0.063 0.000 2.762 158 G HA2 0.276 4.235 3.960 -0.001 0.000 0.209 158 G HA3 0.276 4.235 3.960 -0.001 0.000 0.209 158 G C 0.239 175.286 174.900 0.244 0.000 1.134 158 G CA 0.074 45.265 45.100 0.151 0.000 0.781 158 G HN 0.510 nan 8.290 nan 0.000 0.528 159 M N 0.113 119.855 119.600 0.236 0.000 2.562 159 M HA 0.526 5.006 4.480 -0.001 0.000 0.281 159 M C -2.278 174.089 176.300 0.111 0.000 1.195 159 M CA -0.514 54.888 55.300 0.168 0.000 0.888 159 M CB 2.498 35.191 32.600 0.155 0.000 1.731 159 M HN -0.194 nan 8.290 nan 0.000 0.493 160 V N 2.473 122.447 119.914 0.101 0.000 2.638 160 V HA 0.408 4.527 4.120 -0.001 0.000 0.306 160 V C -0.978 175.181 176.094 0.108 0.000 1.052 160 V CA -0.584 61.787 62.300 0.119 0.000 0.885 160 V CB 2.019 33.968 31.823 0.210 0.000 0.999 160 V HN 0.842 nan 8.190 nan 0.000 0.424 161 Q N 2.597 122.444 119.800 0.078 0.000 2.331 161 Q HA 0.479 4.818 4.340 -0.001 0.000 0.257 161 Q C -0.959 175.163 176.000 0.204 0.000 0.957 161 Q CA -0.413 55.426 55.803 0.060 0.000 0.923 161 Q CB 1.768 30.480 28.738 -0.043 0.000 1.212 161 Q HN 0.650 nan 8.270 nan 0.000 0.443 162 V N 4.403 124.465 119.914 0.246 0.000 2.223 162 V HA 0.484 4.604 4.120 -0.001 0.000 0.249 162 V C 0.475 176.868 176.094 0.498 0.000 1.233 162 V CA 0.535 63.120 62.300 0.476 0.000 1.131 162 V CB -0.384 31.699 31.823 0.433 0.000 1.298 162 V HN 0.965 nan 8.190 nan 0.000 0.498 163 G N 3.871 112.933 108.800 0.436 0.000 2.570 163 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.686 163 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.686 163 G C -0.914 174.031 174.900 0.076 0.000 1.257 163 G CA -0.504 44.795 45.100 0.332 0.000 0.846 163 G HN 0.801 nan 8.290 nan 0.000 0.627 164 N N 0.365 119.031 118.700 -0.057 0.000 2.504 164 N HA 0.500 5.239 4.740 -0.001 0.000 0.280 164 N C 0.207 175.528 175.510 -0.314 0.000 1.052 164 N CA -0.025 52.916 53.050 -0.183 0.000 0.887 164 N CB 0.852 39.031 38.487 -0.514 0.000 1.323 164 N HN 0.827 nan 8.380 nan 0.000 0.509 165 E N 1.117 120.931 120.200 -0.643 0.000 2.252 165 E HA -0.182 4.167 4.350 -0.001 0.000 0.218 165 E C -0.719 175.767 176.600 -0.190 0.000 1.253 165 E CA 0.926 56.994 56.400 -0.554 0.000 0.705 165 E CB -1.686 27.778 29.700 -0.393 0.000 1.172 165 E HN 0.737 nan 8.360 nan 0.000 0.369 166 T N -2.078 112.376 114.554 -0.167 0.000 4.099 166 T HA 0.186 4.535 4.350 -0.001 0.000 0.223 166 T C 0.783 175.687 174.700 0.340 0.000 0.968 166 T CA -0.436 61.704 62.100 0.067 0.000 0.966 166 T CB 0.048 69.010 68.868 0.157 0.000 1.328 166 T HN 0.065 nan 8.240 nan 0.000 0.783 167 N N 1.753 120.648 118.700 0.326 0.000 2.331 167 N HA 0.105 4.845 4.740 -0.001 0.000 0.180 167 N C 1.615 177.384 175.510 0.431 0.000 1.019 167 N CA 1.101 54.432 53.050 0.470 0.000 0.881 167 N CB -0.012 38.664 38.487 0.315 0.000 0.972 167 N HN 0.747 nan 8.380 nan 0.000 0.435 168 G N -2.046 106.875 108.800 0.201 0.000 4.596 168 G HA2 0.524 4.484 3.960 -0.001 0.000 0.276 168 G HA3 0.524 4.484 3.960 -0.001 0.000 0.276 168 G C 0.053 174.912 174.900 -0.068 0.000 1.013 168 G CA 0.199 45.369 45.100 0.117 0.000 0.778 168 G HN 0.465 nan 8.290 nan 0.000 0.389 169 G N -0.540 108.173 108.800 -0.145 0.000 2.338 169 G HA2 0.570 4.530 3.960 -0.001 0.000 0.295 169 G HA3 0.570 4.530 3.960 -0.001 0.000 0.295 169 G C -2.589 172.220 174.900 -0.152 0.000 1.461 169 G CA -0.599 44.392 45.100 -0.181 0.000 0.817 169 G HN 1.014 nan 8.290 nan 0.000 0.556 170 L N -0.210 120.928 121.223 -0.143 0.000 2.676 170 L HA 0.709 5.048 4.340 -0.001 0.000 0.262 170 L C 0.563 177.439 176.870 0.011 0.000 0.932 170 L CA 1.059 55.851 54.840 -0.080 0.000 0.932 170 L CB 1.314 43.210 42.059 -0.270 0.000 1.355 170 L HN 2.810 nan 8.230 nan 0.000 0.421 171 A N 3.683 126.584 122.820 0.134 0.000 2.745 171 A HA 0.243 4.563 4.320 -0.001 0.000 0.296 171 A C 1.746 179.434 177.584 0.173 0.000 1.500 171 A CA 1.726 53.896 52.037 0.221 0.000 0.766 171 A CB -2.177 17.022 19.000 0.332 0.000 1.030 171 A HN 2.748 nan 8.150 nan 0.000 0.489 172 G N -2.333 106.530 108.800 0.105 0.000 2.199 172 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.254 172 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.254 172 G C -0.026 174.896 174.900 0.037 0.000 0.982 172 G CA 1.075 46.219 45.100 0.073 0.000 0.632 172 G HN 1.295 nan 8.290 nan 0.000 0.529 173 E N 0.217 120.427 120.200 0.016 0.000 2.266 173 E HA 0.667 5.017 4.350 -0.001 0.000 0.277 173 E C 1.313 177.843 176.600 -0.117 0.000 1.018 173 E CA 0.352 56.727 56.400 -0.042 0.000 0.840 173 E CB 1.290 30.973 29.700 -0.028 0.000 1.082 173 E HN 0.403 nan 8.360 nan 0.000 0.395 174 T N -1.259 113.219 114.554 -0.127 0.000 3.016 174 T HA 0.142 4.492 4.350 -0.001 0.000 0.271 174 T C 0.165 174.770 174.700 -0.157 0.000 0.968 174 T CA -0.400 61.615 62.100 -0.142 0.000 0.891 174 T CB 0.043 68.876 68.868 -0.058 0.000 1.149 174 T HN 0.284 nan 8.240 nan 0.000 0.524 175 D N 0.168 120.478 120.400 -0.150 0.000 2.317 175 D HA 0.228 4.867 4.640 -0.001 0.000 0.252 175 D C 0.266 176.482 176.300 -0.139 0.000 1.174 175 D CA -0.654 53.297 54.000 -0.082 0.000 0.866 175 D CB 0.580 41.315 40.800 -0.108 0.000 1.127 175 D HN 0.251 nan 8.370 nan 0.000 0.467 176 W N 3.167 124.444 121.300 -0.039 0.000 2.392 176 W HA -0.079 4.580 4.660 -0.001 0.000 0.279 176 W C 2.282 178.603 176.519 -0.330 0.000 1.225 176 W CA 0.971 58.261 57.345 -0.091 0.000 1.233 176 W CB -0.188 29.294 29.460 0.036 0.000 1.122 176 W HN 0.651 nan 8.180 nan 0.000 0.561 177 A N 0.088 122.828 122.820 -0.133 0.000 1.930 177 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 177 A C 1.937 179.401 177.584 -0.201 0.000 1.175 177 A CA 1.509 53.382 52.037 -0.273 0.000 0.627 177 A CB -0.430 18.557 19.000 -0.023 0.000 0.815 177 A HN 0.273 nan 8.150 nan 0.000 0.443 178 K N -1.031 119.223 120.400 -0.243 0.000 2.116 178 K HA 0.068 4.388 4.320 -0.001 0.000 0.203 178 K C 2.059 178.590 176.600 -0.115 0.000 1.052 178 K CA 1.210 57.322 56.287 -0.292 0.000 0.952 178 K CB -0.234 31.865 32.500 -0.668 0.000 0.729 178 K HN 0.469 nan 8.250 nan 0.000 0.446 179 M N 0.615 120.046 119.600 -0.282 0.000 2.080 179 M HA -0.191 4.288 4.480 -0.001 0.000 0.260 179 M C 2.262 178.270 176.300 -0.486 0.000 1.068 179 M CA 1.569 56.558 55.300 -0.518 0.000 1.109 179 M CB -0.315 31.835 32.600 -0.750 0.000 1.342 179 M HN 0.004 nan 8.290 nan 0.000 0.405 180 S N 0.173 115.791 115.700 -0.136 0.000 2.374 180 S HA -0.222 4.247 4.470 -0.001 0.000 0.227 180 S C 1.840 176.487 174.600 0.078 0.000 1.037 180 S CA 1.385 59.662 58.200 0.129 0.000 1.024 180 S CB -0.431 62.785 63.200 0.026 0.000 0.861 180 S HN 0.516 nan 8.310 nan 0.000 0.456 181 Q N 0.260 120.081 119.800 0.034 0.000 2.170 181 Q HA 0.003 4.343 4.340 -0.001 0.000 0.203 181 Q C 2.146 178.152 176.000 0.011 0.000 0.976 181 Q CA 0.915 56.764 55.803 0.078 0.000 0.858 181 Q CB -0.297 28.562 28.738 0.201 0.000 0.907 181 Q HN 0.502 nan 8.270 nan 0.000 0.433 182 L N -0.772 120.407 121.223 -0.073 0.000 2.072 182 L HA -0.129 4.211 4.340 -0.001 0.000 0.205 182 L C 2.022 178.822 176.870 -0.117 0.000 1.079 182 L CA 0.695 55.417 54.840 -0.198 0.000 0.752 182 L CB -0.328 41.546 42.059 -0.308 0.000 0.906 182 L HN 0.168 nan 8.230 nan 0.000 0.436 183 F N 0.577 120.512 119.950 -0.025 0.000 2.095 183 F HA -0.212 4.314 4.527 -0.001 0.000 0.298 183 F C 2.508 178.330 175.800 0.037 0.000 1.104 183 F CA 1.133 59.139 58.000 0.009 0.000 1.232 183 F CB -0.888 38.123 39.000 0.018 0.000 0.987 183 F HN 0.146 nan 8.300 nan 0.000 0.475 184 N N 0.061 118.897 118.700 0.227 0.000 2.244 184 N HA -0.088 4.652 4.740 -0.001 0.000 0.183 184 N C 2.016 177.592 175.510 0.111 0.000 1.016 184 N CA 1.159 54.306 53.050 0.162 0.000 0.866 184 N CB -0.499 38.070 38.487 0.136 0.000 0.980 184 N HN 0.256 nan 8.380 nan 0.000 0.430 185 A N 0.603 123.455 122.820 0.053 0.000 1.902 185 A HA 0.005 4.324 4.320 -0.001 0.000 0.217 185 A C 2.358 180.022 177.584 0.134 0.000 1.181 185 A CA 1.874 53.934 52.037 0.037 0.000 0.623 185 A CB -1.098 17.862 19.000 -0.067 0.000 0.818 185 A HN 0.341 nan 8.150 nan 0.000 0.443 186 G N -0.973 107.878 108.800 0.086 0.000 2.404 186 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.215 186 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.215 186 G C 1.935 176.942 174.900 0.179 0.000 1.174 186 G CA 1.454 46.632 45.100 0.130 0.000 0.780 186 G HN 0.550 nan 8.290 nan 0.000 0.537 187 S N 0.029 115.844 115.700 0.193 0.000 2.365 187 S HA -0.260 4.209 4.470 -0.001 0.000 0.225 187 S C 2.388 177.089 174.600 0.168 0.000 1.039 187 S CA 2.233 60.544 58.200 0.184 0.000 1.033 187 S CB -0.423 62.892 63.200 0.192 0.000 0.887 187 S HN 0.563 nan 8.310 nan 0.000 0.447 188 Q N 0.422 120.325 119.800 0.172 0.000 2.077 188 Q HA -0.143 4.196 4.340 -0.001 0.000 0.206 188 Q C 2.195 178.340 176.000 0.242 0.000 0.989 188 Q CA 1.927 57.834 55.803 0.174 0.000 0.853 188 Q CB -0.648 28.158 28.738 0.114 0.000 0.907 188 Q HN 0.656 nan 8.270 nan 0.000 0.418 189 A N -0.161 122.843 122.820 0.306 0.000 1.892 189 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 189 A C 2.244 179.879 177.584 0.084 0.000 1.188 189 A CA 1.880 54.003 52.037 0.143 0.000 0.631 189 A CB -0.974 17.968 19.000 -0.096 0.000 0.822 189 A HN 0.336 nan 8.150 nan 0.000 0.447 190 V N -0.321 119.654 119.914 0.101 0.000 2.295 190 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 190 V C 2.686 178.837 176.094 0.095 0.000 1.049 190 V CA 2.261 64.621 62.300 0.099 0.000 1.024 190 V CB -0.877 31.022 31.823 0.127 0.000 0.648 190 V HN 0.434 nan 8.190 nan 0.000 0.447 191 R N 0.545 121.109 120.500 0.108 0.000 2.096 191 R HA -0.166 4.174 4.340 -0.001 0.000 0.240 191 R C 2.226 178.575 176.300 0.082 0.000 1.139 191 R CA 1.721 57.877 56.100 0.093 0.000 0.952 191 R CB -0.792 29.567 30.300 0.097 0.000 0.854 191 R HN 0.658 nan 8.270 nan 0.000 0.436 192 E N -1.103 119.155 120.200 0.096 0.000 2.153 192 E HA -0.125 4.224 4.350 -0.001 0.000 0.194 192 E C 1.705 178.340 176.600 0.060 0.000 0.988 192 E CA 1.588 58.039 56.400 0.086 0.000 0.811 192 E CB -0.011 29.764 29.700 0.126 0.000 0.746 192 E HN 0.357 nan 8.360 nan 0.000 0.466 193 T N 0.053 114.638 114.554 0.053 0.000 2.732 193 T HA -0.093 4.257 4.350 -0.001 0.000 0.261 193 T C 0.607 175.328 174.700 0.036 0.000 1.040 193 T CA 1.168 63.289 62.100 0.034 0.000 1.145 193 T CB 0.082 68.967 68.868 0.029 0.000 0.866 193 T HN 0.042 nan 8.240 nan 0.000 0.427 194 D N -0.802 119.625 120.400 0.046 0.000 2.861 194 D HA 0.289 4.929 4.640 -0.001 0.000 0.216 194 D C 0.232 176.562 176.300 0.051 0.000 1.323 194 D CA -0.261 53.764 54.000 0.042 0.000 0.917 194 D CB 1.596 42.418 40.800 0.038 0.000 1.582 194 D HN -0.150 nan 8.370 nan 0.000 0.576 195 S N 2.104 117.831 115.700 0.046 0.000 2.442 195 S HA -0.081 4.388 4.470 -0.001 0.000 0.236 195 S C 1.352 175.981 174.600 0.050 0.000 1.007 195 S CA 0.643 58.872 58.200 0.048 0.000 0.965 195 S CB -0.007 63.218 63.200 0.040 0.000 0.773 195 S HN 0.480 nan 8.310 nan 0.000 0.504 196 N N 0.876 119.604 118.700 0.047 0.000 2.412 196 N HA 0.152 4.892 4.740 -0.001 0.000 0.184 196 N C 0.143 175.691 175.510 0.063 0.000 1.101 196 N CA 0.245 53.324 53.050 0.049 0.000 0.881 196 N CB 0.098 38.609 38.487 0.040 0.000 0.969 196 N HN 0.419 nan 8.380 nan 0.000 0.459 197 I N 2.000 122.611 120.570 0.069 0.000 2.471 197 I HA 0.049 4.219 4.170 -0.001 0.000 0.286 197 I C 0.366 176.539 176.117 0.094 0.000 1.079 197 I CA -0.288 61.063 61.300 0.086 0.000 1.398 197 I CB 0.665 38.717 38.000 0.087 0.000 1.403 197 I HN -0.209 nan 8.210 nan 0.000 0.530 198 L N 7.040 128.326 121.223 0.104 0.000 2.380 198 L HA 0.246 4.585 4.340 -0.001 0.000 0.273 198 L C -0.194 176.740 176.870 0.106 0.000 1.138 198 L CA -0.457 54.441 54.840 0.096 0.000 0.832 198 L CB 1.027 43.141 42.059 0.091 0.000 1.124 198 L HN 0.320 nan 8.230 nan 0.000 0.454 199 V N 3.332 123.315 119.914 0.116 0.000 2.350 199 V HA 0.567 4.686 4.120 -0.001 0.000 0.276 199 V C 0.387 176.576 176.094 0.158 0.000 1.028 199 V CA -0.394 61.993 62.300 0.144 0.000 0.860 199 V CB 1.178 33.105 31.823 0.173 0.000 0.990 199 V HN 0.866 nan 8.190 nan 0.000 0.453 200 A N 6.313 129.201 122.820 0.115 0.000 2.340 200 A HA 0.922 5.241 4.320 -0.001 0.000 0.331 200 A C -0.901 176.673 177.584 -0.017 0.000 1.140 200 A CA -0.632 51.451 52.037 0.077 0.000 0.801 200 A CB 1.117 20.115 19.000 -0.002 0.000 1.234 200 A HN 0.768 nan 8.150 nan 0.000 0.469 201 L N 2.032 123.175 121.223 -0.133 0.000 2.346 201 L HA 0.437 4.776 4.340 -0.001 0.000 0.276 201 L C -0.229 176.277 176.870 -0.606 0.000 1.006 201 L CA -0.429 54.130 54.840 -0.468 0.000 0.817 201 L CB 1.897 43.523 42.059 -0.722 0.000 1.272 201 L HN 0.918 nan 8.230 nan 0.000 0.421 202 H N 3.198 121.728 119.070 -0.900 0.000 2.539 202 H HA 0.559 5.115 4.556 -0.001 0.000 0.332 202 H C -1.562 173.099 175.328 -1.112 0.000 1.031 202 H CA -0.587 54.996 56.048 -0.775 0.000 1.206 202 H CB 1.243 30.770 29.762 -0.393 0.000 1.446 202 H HN 0.360 nan 8.280 nan 0.000 0.496 203 F N 1.563 121.379 119.950 -0.222 0.000 2.631 203 F HA 0.446 4.972 4.527 -0.001 0.000 0.328 203 F C 0.498 176.278 175.800 -0.034 0.000 1.067 203 F CA -0.618 57.238 58.000 -0.240 0.000 0.969 203 F CB 2.269 41.042 39.000 -0.379 0.000 1.332 203 F HN 0.412 nan 8.300 nan 0.000 0.490 204 T N -0.943 113.790 114.554 0.298 0.000 2.778 204 T HA 0.414 4.764 4.350 -0.001 0.000 0.293 204 T C -1.389 173.468 174.700 0.262 0.000 1.144 204 T CA -0.770 61.482 62.100 0.253 0.000 1.010 204 T CB 0.916 69.840 68.868 0.093 0.000 1.325 204 T HN 0.661 nan 8.240 nan 0.000 0.515 205 N N 1.195 119.825 118.700 -0.118 0.000 2.726 205 N HA -0.105 4.634 4.740 -0.001 0.000 0.253 205 N C -2.292 173.155 175.510 -0.105 0.000 1.059 205 N CA 0.638 53.644 53.050 -0.074 0.000 0.701 205 N CB -0.268 38.284 38.487 0.108 0.000 0.899 205 N HN 0.440 nan 8.380 nan 0.000 0.548 206 P HA -0.201 nan 4.420 nan 0.000 0.226 206 P C 1.008 178.122 177.300 -0.309 0.000 1.153 206 P CA 1.231 63.921 63.100 -0.684 0.000 0.777 206 P CB 0.240 31.729 31.700 -0.352 0.000 0.794 207 E N 0.205 120.368 120.200 -0.062 0.000 2.358 207 E HA -0.035 4.314 4.350 -0.001 0.000 0.195 207 E C 0.036 176.637 176.600 0.001 0.000 1.010 207 E CA 0.541 56.954 56.400 0.022 0.000 0.856 207 E CB -1.458 28.318 29.700 0.127 0.000 0.795 207 E HN 0.057 nan 8.360 nan 0.000 0.504 208 T N 2.158 116.702 114.554 -0.018 0.000 2.817 208 T HA 0.049 4.398 4.350 -0.001 0.000 0.295 208 T C 0.028 174.721 174.700 -0.013 0.000 0.958 208 T CA 0.078 62.179 62.100 0.002 0.000 1.157 208 T CB 0.819 69.701 68.868 0.023 0.000 0.898 208 T HN 0.132 nan 8.240 nan 0.000 0.536 209 S N 3.021 118.721 115.700 0.000 0.000 2.629 209 S HA 0.299 4.769 4.470 -0.001 0.000 0.302 209 S C 1.686 176.296 174.600 0.015 0.000 1.244 209 S CA 0.662 58.865 58.200 0.004 0.000 1.098 209 S CB -0.785 62.419 63.200 0.007 0.000 0.858 209 S HN 1.178 nan 8.310 nan 0.000 0.502 210 G N 4.888 113.706 108.800 0.031 0.000 2.212 210 G HA2 -0.398 3.562 3.960 -0.001 0.000 0.266 210 G HA3 -0.398 3.562 3.960 -0.001 0.000 0.266 210 G C 0.958 175.936 174.900 0.129 0.000 0.978 210 G CA 0.887 46.030 45.100 0.072 0.000 0.632 210 G HN 0.810 nan 8.290 nan 0.000 0.537 211 R N -0.669 119.899 120.500 0.112 0.000 2.103 211 R HA -0.150 4.189 4.340 -0.001 0.000 0.234 211 R C 2.192 178.713 176.300 0.368 0.000 1.132 211 R CA 2.278 58.500 56.100 0.204 0.000 0.925 211 R CB -0.522 29.889 30.300 0.184 0.000 0.842 211 R HN 0.394 nan 8.270 nan 0.000 0.430 212 Y N 0.410 120.781 120.300 0.118 0.000 2.274 212 Y HA -0.064 4.485 4.550 -0.001 0.000 0.290 212 Y C 2.432 178.320 175.900 -0.019 0.000 1.145 212 Y CA 0.616 58.775 58.100 0.098 0.000 1.203 212 Y CB -0.927 37.582 38.460 0.082 0.000 0.984 212 Y HN 0.348 nan 8.280 nan 0.000 0.533 213 A N -1.125 121.807 122.820 0.186 0.000 1.898 213 A HA -0.213 4.106 4.320 -0.001 0.000 0.216 213 A C 2.177 179.813 177.584 0.086 0.000 1.181 213 A CA 1.280 53.384 52.037 0.111 0.000 0.620 213 A CB -1.329 17.737 19.000 0.110 0.000 0.819 213 A HN 0.613 nan 8.150 nan 0.000 0.442 214 W N 0.685 121.960 121.300 -0.042 0.000 2.379 214 W HA -0.133 4.527 4.660 -0.001 0.000 0.307 214 W C 1.796 178.177 176.519 -0.230 0.000 1.200 214 W CA 1.905 59.182 57.345 -0.114 0.000 1.297 214 W CB -0.183 29.204 29.460 -0.123 0.000 1.140 214 W HN 0.286 nan 8.180 nan 0.000 0.507 215 I N 0.671 121.221 120.570 -0.033 0.000 2.163 215 I HA -0.343 3.826 4.170 -0.001 0.000 0.243 215 I C 2.624 178.479 176.117 -0.436 0.000 1.085 215 I CA 1.594 62.663 61.300 -0.386 0.000 1.347 215 I CB -1.195 36.580 38.000 -0.376 0.000 1.044 215 I HN 0.094 nan 8.210 nan 0.000 0.408 216 A N 0.505 123.154 122.820 -0.285 0.000 1.908 216 A HA -0.288 4.031 4.320 -0.001 0.000 0.218 216 A C 2.209 179.376 177.584 -0.696 0.000 1.181 216 A CA 2.213 53.994 52.037 -0.426 0.000 0.627 216 A CB -0.611 18.095 19.000 -0.489 0.000 0.818 216 A HN 0.447 nan 8.150 nan 0.000 0.445 217 E N -0.202 119.697 120.200 -0.500 0.000 2.110 217 E HA -0.121 4.228 4.350 -0.001 0.000 0.193 217 E C 1.955 178.358 176.600 -0.328 0.000 0.988 217 E CA 2.084 58.303 56.400 -0.302 0.000 0.804 217 E CB -0.689 28.913 29.700 -0.164 0.000 0.745 217 E HN 0.501 nan 8.360 nan 0.000 0.458 218 T N 0.835 115.038 114.554 -0.584 0.000 2.777 218 T HA -0.056 4.293 4.350 -0.001 0.000 0.266 218 T C 1.822 176.447 174.700 -0.126 0.000 1.040 218 T CA 1.226 63.015 62.100 -0.518 0.000 1.141 218 T CB -0.227 67.974 68.868 -1.112 0.000 0.868 218 T HN 0.126 nan 8.240 nan 0.000 0.444 219 L N 0.103 121.225 121.223 -0.168 0.000 2.046 219 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 219 L C 2.555 179.466 176.870 0.068 0.000 1.077 219 L CA 1.678 56.512 54.840 -0.010 0.000 0.747 219 L CB -0.546 41.446 42.059 -0.112 0.000 0.896 219 L HN 0.383 nan 8.230 nan 0.000 0.432 220 H N 0.161 119.169 119.070 -0.103 0.000 2.357 220 H HA -0.173 4.382 4.556 -0.001 0.000 0.301 220 H C 2.463 177.809 175.328 0.030 0.000 1.082 220 H CA 1.684 57.733 56.048 0.002 0.000 1.342 220 H CB 0.075 29.836 29.762 -0.002 0.000 1.389 220 H HN 0.042 nan 8.280 nan 0.000 0.511 221 R N -0.558 119.964 120.500 0.037 0.000 2.117 221 R HA -0.177 4.163 4.340 -0.001 0.000 0.243 221 R C 0.816 176.970 176.300 -0.244 0.000 1.143 221 R CA 2.052 58.089 56.100 -0.104 0.000 0.968 221 R CB -0.207 29.988 30.300 -0.175 0.000 0.863 221 R HN 0.545 nan 8.270 nan 0.000 0.444 222 H N -0.806 118.213 119.070 -0.084 0.000 2.505 222 H HA 0.075 4.630 4.556 -0.001 0.000 0.289 222 H C -0.711 174.264 175.328 -0.588 0.000 1.052 222 H CA 0.513 56.432 56.048 -0.215 0.000 1.156 222 H CB -0.112 29.575 29.762 -0.124 0.000 1.507 222 H HN 0.505 nan 8.280 nan 0.000 0.548 223 H N -1.918 117.172 119.070 0.033 0.000 2.506 223 H HA -0.156 4.400 4.556 -0.001 0.000 0.323 223 H C -0.985 174.415 175.328 0.119 0.000 1.076 223 H CA 0.089 56.147 56.048 0.016 0.000 1.108 223 H CB -2.610 27.139 29.762 -0.022 0.000 1.569 223 H HN 0.089 nan 8.280 nan 0.000 0.399 224 V N 1.080 121.063 119.914 0.115 0.000 2.555 224 V HA 0.060 4.179 4.120 -0.001 0.000 0.286 224 V C 0.939 177.218 176.094 0.309 0.000 1.044 224 V CA 0.268 62.678 62.300 0.182 0.000 1.026 224 V CB 1.334 33.240 31.823 0.138 0.000 0.981 224 V HN 0.708 nan 8.190 nan 0.000 0.480 225 D N 5.294 125.861 120.400 0.278 0.000 2.411 225 D HA 0.373 5.013 4.640 -0.001 0.000 0.225 225 D C -0.781 175.712 176.300 0.321 0.000 1.156 225 D CA -0.094 54.064 54.000 0.263 0.000 0.874 225 D CB 0.085 40.998 40.800 0.188 0.000 1.034 225 D HN 0.477 nan 8.370 nan 0.000 0.502 226 Y N 0.642 120.993 120.300 0.086 0.000 2.588 226 Y HA 0.489 5.038 4.550 -0.001 0.000 0.343 226 Y C -0.242 175.709 175.900 0.086 0.000 1.065 226 Y CA -1.140 57.004 58.100 0.072 0.000 1.038 226 Y CB 1.060 39.540 38.460 0.033 0.000 1.297 226 Y HN 0.013 nan 8.280 nan 0.000 0.467 227 D N 0.885 121.269 120.400 -0.026 0.000 2.463 227 D HA 0.156 4.795 4.640 -0.001 0.000 0.237 227 D C -0.342 175.919 176.300 -0.065 0.000 1.013 227 D CA 0.849 54.790 54.000 -0.099 0.000 0.910 227 D CB 1.218 42.025 40.800 0.012 0.000 1.080 227 D HN 0.273 nan 8.370 nan 0.000 0.498 228 V N 1.750 121.730 119.914 0.109 0.000 2.448 228 V HA 0.273 4.392 4.120 -0.001 0.000 0.295 228 V C -0.901 175.415 176.094 0.369 0.000 1.025 228 V CA -0.924 61.487 62.300 0.184 0.000 0.859 228 V CB 2.104 33.995 31.823 0.113 0.000 0.988 228 V HN -0.053 nan 8.190 nan 0.000 0.431 229 F N 4.939 125.047 119.950 0.264 0.000 2.335 229 F HA 0.732 5.259 4.527 -0.001 0.000 0.365 229 F C 0.539 176.440 175.800 0.168 0.000 1.122 229 F CA -0.506 57.679 58.000 0.309 0.000 1.151 229 F CB 0.345 39.524 39.000 0.298 0.000 1.282 229 F HN 0.606 nan 8.300 nan 0.000 0.513 230 A N 3.996 126.787 122.820 -0.047 0.000 2.295 230 A HA 0.724 5.043 4.320 -0.001 0.000 0.318 230 A C -0.470 177.147 177.584 0.056 0.000 1.134 230 A CA -0.385 51.654 52.037 0.003 0.000 0.827 230 A CB 1.099 20.019 19.000 -0.134 0.000 1.136 230 A HN 0.672 nan 8.150 nan 0.000 0.493 231 S N 0.261 116.080 115.700 0.197 0.000 2.546 231 S HA 0.636 5.105 4.470 -0.001 0.000 0.274 231 S C -0.325 174.474 174.600 0.332 0.000 1.121 231 S CA -0.440 57.977 58.200 0.362 0.000 0.887 231 S CB 1.444 64.974 63.200 0.549 0.000 1.094 231 S HN 0.826 nan 8.310 nan 0.000 0.474 232 S N 2.188 118.144 115.700 0.426 0.000 2.632 232 S HA 0.585 5.055 4.470 -0.001 0.000 0.271 232 S C -1.503 173.284 174.600 0.312 0.000 1.260 232 S CA -0.225 58.177 58.200 0.337 0.000 1.010 232 S CB 0.645 64.106 63.200 0.434 0.000 0.965 232 S HN 0.657 nan 8.310 nan 0.000 0.534 233 Y N 2.141 122.449 120.300 0.015 0.000 2.347 233 Y HA 0.348 4.897 4.550 -0.001 0.000 0.339 233 Y C -2.162 173.675 175.900 -0.105 0.000 1.152 233 Y CA -0.708 57.468 58.100 0.128 0.000 1.321 233 Y CB 0.169 38.668 38.460 0.065 0.000 1.137 233 Y HN 0.634 nan 8.280 nan 0.000 0.486 234 Y N 7.338 127.497 120.300 -0.235 0.000 2.417 234 Y HA 0.347 4.896 4.550 -0.001 0.000 0.336 234 Y C -1.601 173.626 175.900 -1.121 0.000 0.961 234 Y CA -2.556 55.138 58.100 -0.677 0.000 1.215 234 Y CB 1.118 39.298 38.460 -0.467 0.000 1.120 234 Y HN 0.401 nan 8.280 nan 0.000 0.499 235 P HA -0.242 nan 4.420 nan 0.000 0.218 235 P C 1.069 178.000 177.300 -0.616 0.000 1.146 235 P CA 1.655 64.280 63.100 -0.791 0.000 0.813 235 P CB 0.040 31.462 31.700 -0.463 0.000 0.778 236 F N -1.294 118.335 119.950 -0.536 0.000 2.161 236 F HA -0.090 4.437 4.527 -0.001 0.000 0.300 236 F C 2.253 177.707 175.800 -0.575 0.000 1.089 236 F CA 0.874 58.448 58.000 -0.709 0.000 1.282 236 F CB -1.535 36.669 39.000 -1.328 0.000 1.010 236 F HN 0.055 nan 8.300 nan 0.000 0.485 237 W N -2.158 119.075 121.300 -0.112 0.000 2.661 237 W HA 0.228 4.887 4.660 -0.001 0.000 0.288 237 W C 0.941 177.426 176.519 -0.056 0.000 1.014 237 W CA -0.098 57.174 57.345 -0.122 0.000 1.396 237 W CB -1.178 28.177 29.460 -0.175 0.000 0.963 237 W HN 0.198 nan 8.180 nan 0.000 0.584 238 H N 0.488 119.642 119.070 0.140 0.000 2.610 238 H HA 0.391 4.946 4.556 -0.001 0.000 0.302 238 H C 1.465 176.891 175.328 0.164 0.000 1.063 238 H CA 0.320 56.443 56.048 0.124 0.000 1.159 238 H CB -0.118 29.690 29.762 0.077 0.000 1.427 238 H HN 0.033 nan 8.280 nan 0.000 0.553 239 G N 1.146 110.083 108.800 0.229 0.000 2.698 239 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.233 239 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.233 239 G C 0.310 175.364 174.900 0.256 0.000 1.352 239 G CA -0.351 44.873 45.100 0.206 0.000 0.879 239 G HN 0.454 nan 8.290 nan 0.000 0.567 240 T N -1.313 113.350 114.554 0.182 0.000 2.868 240 T HA 0.561 4.910 4.350 -0.001 0.000 0.292 240 T C 1.907 176.677 174.700 0.116 0.000 1.028 240 T CA 0.233 62.420 62.100 0.146 0.000 1.059 240 T CB 1.118 70.029 68.868 0.072 0.000 0.991 240 T HN 0.864 nan 8.240 nan 0.000 0.531 241 L N 0.666 121.913 121.223 0.041 0.000 2.156 241 L HA 0.049 4.388 4.340 -0.001 0.000 0.208 241 L C 2.993 179.812 176.870 -0.086 0.000 1.095 241 L CA 1.178 55.950 54.840 -0.114 0.000 0.770 241 L CB -0.506 41.502 42.059 -0.083 0.000 0.914 241 L HN 0.824 nan 8.230 nan 0.000 0.439 242 K N 0.756 121.139 120.400 -0.029 0.000 2.032 242 K HA -0.272 4.047 4.320 -0.001 0.000 0.209 242 K C 1.938 178.527 176.600 -0.019 0.000 1.048 242 K CA 2.200 58.475 56.287 -0.020 0.000 0.927 242 K CB -0.110 32.388 32.500 -0.003 0.000 0.712 242 K HN 0.222 nan 8.250 nan 0.000 0.441 243 N N 0.507 119.205 118.700 -0.004 0.000 2.120 243 N HA -0.202 4.537 4.740 -0.001 0.000 0.188 243 N C 1.866 177.364 175.510 -0.020 0.000 1.024 243 N CA 1.154 54.203 53.050 -0.002 0.000 0.852 243 N CB -0.197 38.304 38.487 0.022 0.000 1.003 243 N HN 0.176 nan 8.380 nan 0.000 0.424 244 L N 0.561 121.754 121.223 -0.050 0.000 1.990 244 L HA -0.159 4.181 4.340 -0.001 0.000 0.213 244 L C 2.067 178.918 176.870 -0.031 0.000 1.072 244 L CA 1.968 56.762 54.840 -0.078 0.000 0.755 244 L CB -1.312 40.560 42.059 -0.312 0.000 0.889 244 L HN 0.220 nan 8.230 nan 0.000 0.432 245 T N -1.427 113.096 114.554 -0.051 0.000 2.720 245 T HA -0.212 4.137 4.350 -0.001 0.000 0.268 245 T C 2.087 176.790 174.700 0.006 0.000 1.037 245 T CA 1.595 63.686 62.100 -0.015 0.000 1.144 245 T CB -0.401 68.452 68.868 -0.025 0.000 0.864 245 T HN 0.494 nan 8.240 nan 0.000 0.444 246 S N 0.168 115.867 115.700 -0.002 0.000 2.348 246 S HA -0.088 4.381 4.470 -0.001 0.000 0.221 246 S C 2.180 176.788 174.600 0.013 0.000 1.033 246 S CA 1.308 59.509 58.200 0.003 0.000 1.010 246 S CB -0.603 62.596 63.200 -0.003 0.000 0.891 246 S HN 0.284 nan 8.310 nan 0.000 0.442 247 V N 1.583 121.508 119.914 0.019 0.000 2.515 247 V HA 0.007 4.126 4.120 -0.001 0.000 0.250 247 V C 2.075 178.220 176.094 0.085 0.000 1.058 247 V CA 1.630 63.957 62.300 0.045 0.000 1.064 247 V CB -0.396 31.432 31.823 0.008 0.000 0.675 247 V HN 0.556 nan 8.190 nan 0.000 0.461 248 L N -0.687 120.599 121.223 0.105 0.000 2.179 248 L HA -0.082 4.258 4.340 -0.001 0.000 0.208 248 L C 2.524 179.421 176.870 0.046 0.000 1.096 248 L CA 1.792 56.696 54.840 0.107 0.000 0.779 248 L CB -0.833 41.319 42.059 0.157 0.000 0.922 248 L HN 0.308 nan 8.230 nan 0.000 0.443 249 T N -1.313 113.262 114.554 0.035 0.000 2.821 249 T HA -0.166 4.183 4.350 -0.001 0.000 0.267 249 T C 2.153 176.852 174.700 -0.002 0.000 1.046 249 T CA 1.565 63.676 62.100 0.018 0.000 1.139 249 T CB -0.007 68.868 68.868 0.012 0.000 0.871 249 T HN 0.243 nan 8.240 nan 0.000 0.454 250 S N 0.541 116.237 115.700 -0.006 0.000 2.356 250 S HA -0.105 4.364 4.470 -0.001 0.000 0.223 250 S C 2.164 176.748 174.600 -0.027 0.000 1.032 250 S CA 1.151 59.338 58.200 -0.022 0.000 1.005 250 S CB -0.484 62.711 63.200 -0.009 0.000 0.867 250 S HN 0.291 nan 8.310 nan 0.000 0.449 251 V N 2.276 122.170 119.914 -0.033 0.000 2.295 251 V HA -0.138 3.982 4.120 -0.001 0.000 0.246 251 V C 2.874 178.996 176.094 0.047 0.000 1.049 251 V CA 1.771 64.062 62.300 -0.015 0.000 1.024 251 V CB -1.461 30.144 31.823 -0.363 0.000 0.648 251 V HN 0.615 nan 8.190 nan 0.000 0.447 252 A N 0.248 123.076 122.820 0.013 0.000 1.865 252 A HA -0.284 4.035 4.320 -0.001 0.000 0.217 252 A C 2.013 179.596 177.584 -0.001 0.000 1.191 252 A CA 2.286 54.340 52.037 0.028 0.000 0.623 252 A CB -0.756 18.264 19.000 0.034 0.000 0.826 252 A HN 0.551 nan 8.150 nan 0.000 0.444 253 D N -0.844 119.537 120.400 -0.031 0.000 2.117 253 D HA -0.068 4.571 4.640 -0.001 0.000 0.198 253 D C 2.019 178.239 176.300 -0.134 0.000 0.982 253 D CA 1.830 55.791 54.000 -0.064 0.000 0.828 253 D CB -0.691 40.072 40.800 -0.061 0.000 0.967 253 D HN 0.434 nan 8.370 nan 0.000 0.464 254 T N -0.500 113.924 114.554 -0.216 0.000 2.857 254 T HA -0.097 4.253 4.350 -0.001 0.000 0.266 254 T C 1.142 175.423 174.700 -0.698 0.000 1.048 254 T CA 0.840 62.645 62.100 -0.492 0.000 1.139 254 T CB -0.114 68.342 68.868 -0.686 0.000 0.874 254 T HN 0.213 nan 8.240 nan 0.000 0.455 255 Y N 0.013 120.264 120.300 -0.082 0.000 2.481 255 Y HA 0.459 5.008 4.550 -0.001 0.000 0.247 255 Y C 1.629 177.504 175.900 -0.041 0.000 1.151 255 Y CA -0.736 57.327 58.100 -0.061 0.000 1.238 255 Y CB 0.158 38.603 38.460 -0.025 0.000 1.179 255 Y HN 0.234 nan 8.280 nan 0.000 0.524 256 G N 1.229 110.053 108.800 0.041 0.000 2.273 256 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.280 256 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.280 256 G C -0.019 174.890 174.900 0.016 0.000 1.047 256 G CA 0.057 45.170 45.100 0.022 0.000 0.869 256 G HN 0.063 nan 8.290 nan 0.000 0.502 257 K N -0.223 120.194 120.400 0.028 0.000 2.185 257 K HA 0.542 4.861 4.320 -0.001 0.000 0.240 257 K C 0.717 177.341 176.600 0.039 0.000 0.983 257 K CA -0.687 55.593 56.287 -0.013 0.000 0.873 257 K CB 1.251 33.737 32.500 -0.024 0.000 1.118 257 K HN 0.262 nan 8.250 nan 0.000 0.441 258 K N 0.698 121.124 120.400 0.042 0.000 2.098 258 K HA 0.443 4.763 4.320 -0.001 0.000 0.257 258 K C 0.088 176.766 176.600 0.129 0.000 0.999 258 K CA -0.757 55.572 56.287 0.070 0.000 0.924 258 K CB 1.220 33.751 32.500 0.051 0.000 1.028 258 K HN 0.453 nan 8.250 nan 0.000 0.466 259 V N -1.561 118.432 119.914 0.131 0.000 3.078 259 V HA 0.772 4.892 4.120 -0.001 0.000 0.311 259 V C -0.672 175.505 176.094 0.138 0.000 1.138 259 V CA -1.114 61.299 62.300 0.189 0.000 1.007 259 V CB 1.757 33.700 31.823 0.200 0.000 1.045 259 V HN 1.031 nan 8.190 nan 0.000 0.432 260 M N 1.227 120.922 119.600 0.159 0.000 2.895 260 M HA 0.778 5.257 4.480 -0.001 0.000 0.271 260 M C -2.156 174.228 176.300 0.141 0.000 1.174 260 M CA -0.765 54.600 55.300 0.108 0.000 0.816 260 M CB 1.912 34.539 32.600 0.045 0.000 1.647 260 M HN 0.393 nan 8.290 nan 0.000 0.506 261 V N 2.296 122.293 119.914 0.140 0.000 2.350 261 V HA 0.576 4.695 4.120 -0.001 0.000 0.276 261 V C 0.904 177.086 176.094 0.146 0.000 1.028 261 V CA 0.314 62.707 62.300 0.155 0.000 0.860 261 V CB 0.884 32.810 31.823 0.171 0.000 0.990 261 V HN 1.012 nan 8.190 nan 0.000 0.453 262 A N 4.562 127.379 122.820 -0.005 0.000 2.123 262 A HA 0.230 4.549 4.320 -0.001 0.000 0.214 262 A C 0.707 178.264 177.584 -0.045 0.000 1.152 262 A CA 0.588 52.518 52.037 -0.178 0.000 0.728 262 A CB 0.110 18.688 19.000 -0.704 0.000 0.814 262 A HN 0.771 nan 8.150 nan 0.000 0.464 263 E N -1.606 118.610 120.200 0.027 0.000 2.347 263 E HA 0.488 4.837 4.350 -0.001 0.000 0.285 263 E C -1.435 175.039 176.600 -0.209 0.000 0.925 263 E CA -0.305 56.129 56.400 0.056 0.000 0.779 263 E CB 2.002 31.736 29.700 0.056 0.000 1.233 263 E HN 0.083 nan 8.360 nan 0.000 0.414 264 T N 0.665 115.090 114.554 -0.216 0.000 2.830 264 T HA 0.647 4.996 4.350 -0.001 0.000 0.322 264 T C -1.806 172.612 174.700 -0.470 0.000 1.501 264 T CA -0.082 61.763 62.100 -0.425 0.000 1.036 264 T CB 1.541 70.343 68.868 -0.110 0.000 1.379 264 T HN 0.629 nan 8.240 nan 0.000 0.493 265 S N 1.840 117.337 115.700 -0.338 0.000 2.656 265 S HA 0.783 5.252 4.470 -0.001 0.000 0.265 265 S C -2.154 172.558 174.600 0.188 0.000 1.132 265 S CA -0.810 57.175 58.200 -0.358 0.000 0.819 265 S CB 1.488 64.736 63.200 0.080 0.000 1.119 265 S HN 1.055 nan 8.310 nan 0.000 0.476 266 Y N 0.339 120.810 120.300 0.285 0.000 2.604 266 Y HA 0.502 5.052 4.550 -0.001 0.000 0.331 266 Y C -0.560 175.587 175.900 0.410 0.000 1.158 266 Y CA 0.142 58.441 58.100 0.330 0.000 1.056 266 Y CB 1.711 40.273 38.460 0.170 0.000 1.330 266 Y HN 1.172 nan 8.280 nan 0.000 0.457 267 T N 1.217 115.672 114.554 -0.166 0.000 2.814 267 T HA 0.193 4.543 4.350 -0.001 0.000 0.297 267 T C 0.064 174.824 174.700 0.100 0.000 0.956 267 T CA -0.016 62.032 62.100 -0.086 0.000 1.123 267 T CB 0.310 68.991 68.868 -0.312 0.000 0.902 267 T HN 0.683 nan 8.240 nan 0.000 0.528 268 Y N 0.878 121.232 120.300 0.090 0.000 2.458 268 Y HA 0.539 5.089 4.550 -0.001 0.000 0.256 268 Y C 0.505 176.422 175.900 0.027 0.000 1.159 268 Y CA -0.602 57.549 58.100 0.085 0.000 1.261 268 Y CB 0.228 38.724 38.460 0.059 0.000 1.119 268 Y HN 0.796 nan 8.280 nan 0.000 0.524 269 T N -0.442 113.800 114.554 -0.520 0.000 2.957 269 T HA 0.577 4.926 4.350 -0.001 0.000 0.336 269 T C 0.022 174.556 174.700 -0.276 0.000 1.462 269 T CA -0.098 61.747 62.100 -0.426 0.000 1.073 269 T CB 1.237 69.703 68.868 -0.670 0.000 1.319 269 T HN 0.225 nan 8.240 nan 0.000 0.485 270 A N 2.054 124.781 122.820 -0.155 0.000 2.218 270 A HA 0.331 4.650 4.320 -0.001 0.000 0.209 270 A C 0.749 178.287 177.584 -0.077 0.000 1.168 270 A CA 0.275 52.241 52.037 -0.118 0.000 0.804 270 A CB -0.323 18.626 19.000 -0.085 0.000 0.834 270 A HN 0.773 nan 8.150 nan 0.000 0.482 271 E N 0.953 121.133 120.200 -0.033 0.000 2.354 271 E HA 0.183 4.532 4.350 -0.001 0.000 0.269 271 E C -1.089 175.564 176.600 0.087 0.000 1.036 271 E CA -0.579 55.855 56.400 0.056 0.000 0.876 271 E CB 0.468 30.265 29.700 0.160 0.000 1.009 271 E HN 0.204 nan 8.360 nan 0.000 0.416 272 D N 2.895 123.297 120.400 0.003 0.000 2.313 272 D HA 0.210 4.849 4.640 -0.001 0.000 0.239 272 D C 0.722 176.894 176.300 -0.213 0.000 1.142 272 D CA -0.274 53.684 54.000 -0.070 0.000 0.847 272 D CB 1.235 41.987 40.800 -0.080 0.000 1.082 272 D HN 0.553 nan 8.370 nan 0.000 0.480 273 G N 3.112 111.601 108.800 -0.519 0.000 2.511 273 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.217 273 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.217 273 G C 0.801 175.394 174.900 -0.512 0.000 1.133 273 G CA 0.649 45.046 45.100 -1.172 0.000 0.792 273 G HN 0.649 nan 8.290 nan 0.000 0.539 274 D N -2.263 118.025 120.400 -0.187 0.000 2.503 274 D HA 0.230 4.869 4.640 -0.001 0.000 0.218 274 D C 1.520 177.941 176.300 0.203 0.000 1.183 274 D CA 0.499 54.534 54.000 0.060 0.000 0.827 274 D CB -0.268 40.682 40.800 0.251 0.000 1.034 274 D HN 0.410 nan 8.370 nan 0.000 0.510 275 G N 0.375 109.235 108.800 0.099 0.000 2.195 275 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.246 275 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.246 275 G C -0.055 174.950 174.900 0.176 0.000 0.984 275 G CA 0.204 45.386 45.100 0.136 0.000 0.633 275 G HN 0.660 nan 8.290 nan 0.000 0.525 276 H N 1.409 120.522 119.070 0.072 0.000 2.581 276 H HA 0.528 5.083 4.556 -0.001 0.000 0.308 276 H C 1.055 176.290 175.328 -0.155 0.000 1.040 276 H CA 0.162 56.179 56.048 -0.052 0.000 1.231 276 H CB 0.525 30.132 29.762 -0.258 0.000 1.396 276 H HN 0.507 nan 8.280 nan 0.000 0.467 277 G N 4.884 113.432 108.800 -0.420 0.000 2.168 277 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.240 277 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.240 277 G C 0.221 174.949 174.900 -0.287 0.000 1.080 277 G CA -0.214 44.674 45.100 -0.354 0.000 0.877 277 G HN 0.679 nan 8.290 nan 0.000 0.446 278 N N 0.952 119.513 118.700 -0.232 0.000 2.493 278 N HA 0.242 4.981 4.740 -0.001 0.000 0.275 278 N C 1.724 177.061 175.510 -0.288 0.000 1.186 278 N CA -0.371 52.542 53.050 -0.228 0.000 0.978 278 N CB 1.036 39.414 38.487 -0.182 0.000 1.184 278 N HN 0.404 nan 8.380 nan 0.000 0.487 279 T N -0.148 114.229 114.554 -0.295 0.000 2.821 279 T HA 0.095 4.445 4.350 -0.001 0.000 0.267 279 T C 0.625 175.112 174.700 -0.354 0.000 1.046 279 T CA 1.007 62.927 62.100 -0.300 0.000 1.139 279 T CB 0.067 68.791 68.868 -0.240 0.000 0.871 279 T HN 0.666 nan 8.240 nan 0.000 0.454 280 A N 1.286 123.830 122.820 -0.460 0.000 2.556 280 A HA 0.715 5.035 4.320 -0.001 0.000 0.294 280 A C -2.876 174.444 177.584 -0.440 0.000 1.091 280 A CA -1.863 49.797 52.037 -0.629 0.000 0.704 280 A CB 1.336 19.517 19.000 -1.365 0.000 1.300 280 A HN -0.014 nan 8.150 nan 0.000 0.406 281 P HA 0.555 nan 4.420 nan 0.000 0.278 281 P C -1.231 175.914 177.300 -0.258 0.000 1.258 281 P CA -0.164 62.718 63.100 -0.364 0.000 0.811 281 P CB 1.164 32.716 31.700 -0.248 0.000 1.063 282 K N 0.756 121.031 120.400 -0.208 0.000 2.551 282 K HA 0.302 4.621 4.320 -0.001 0.000 0.269 282 K C -0.528 176.024 176.600 -0.080 0.000 0.949 282 K CA -0.868 55.337 56.287 -0.136 0.000 0.849 282 K CB 1.510 33.930 32.500 -0.134 0.000 1.411 282 K HN 0.319 nan 8.250 nan 0.000 0.432 283 N N 0.732 119.397 118.700 -0.059 0.000 2.412 283 N HA 0.044 4.784 4.740 -0.001 0.000 0.258 283 N C 0.971 176.474 175.510 -0.013 0.000 1.236 283 N CA 1.855 54.886 53.050 -0.032 0.000 0.882 283 N CB 0.989 39.457 38.487 -0.031 0.000 1.066 283 N HN 0.935 nan 8.380 nan 0.000 0.465 284 G N 1.634 110.438 108.800 0.007 0.000 2.254 284 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.225 284 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.225 284 G C -0.041 174.896 174.900 0.061 0.000 1.003 284 G CA -0.334 44.785 45.100 0.031 0.000 0.622 284 G HN 0.584 nan 8.290 nan 0.000 0.507 285 Q N 1.041 120.869 119.800 0.046 0.000 2.299 285 Q HA 0.521 4.860 4.340 -0.001 0.000 0.246 285 Q C -0.360 175.675 176.000 0.059 0.000 0.935 285 Q CA 0.146 55.984 55.803 0.059 0.000 0.887 285 Q CB 0.977 29.696 28.738 -0.032 0.000 1.223 285 Q HN 0.181 nan 8.270 nan 0.000 0.439 286 T N 3.136 117.732 114.554 0.070 0.000 2.737 286 T HA 0.329 4.678 4.350 -0.001 0.000 0.296 286 T C -0.240 174.525 174.700 0.108 0.000 0.922 286 T CA -0.210 61.931 62.100 0.070 0.000 1.079 286 T CB -0.032 68.868 68.868 0.053 0.000 0.892 286 T HN 0.295 nan 8.240 nan 0.000 0.514 287 L N 4.482 125.779 121.223 0.123 0.000 2.408 287 L HA 0.397 4.737 4.340 -0.001 0.000 0.257 287 L C 1.073 178.039 176.870 0.160 0.000 1.053 287 L CA -0.429 54.539 54.840 0.213 0.000 0.922 287 L CB 0.357 42.527 42.059 0.185 0.000 1.261 287 L HN 0.641 nan 8.230 nan 0.000 0.458 288 N N 0.670 119.435 118.700 0.109 0.000 2.463 288 N HA 0.051 4.790 4.740 -0.001 0.000 0.181 288 N C 0.071 175.587 175.510 0.011 0.000 1.078 288 N CA 0.193 53.265 53.050 0.038 0.000 0.902 288 N CB 0.340 38.827 38.487 0.000 0.000 0.970 288 N HN 0.526 nan 8.380 nan 0.000 0.451 289 N N 0.895 119.609 118.700 0.023 0.000 2.272 289 N HA 0.294 5.033 4.740 -0.001 0.000 0.305 289 N C -2.721 172.893 175.510 0.173 0.000 1.103 289 N CA -1.310 51.736 53.050 -0.008 0.000 0.791 289 N CB 1.911 40.231 38.487 -0.277 0.000 1.356 289 N HN -0.080 nan 8.380 nan 0.000 0.486 290 P HA 0.030 nan 4.420 nan 0.000 0.268 290 P C -0.046 177.391 177.300 0.228 0.000 1.205 290 P CA -0.152 63.034 63.100 0.143 0.000 0.771 290 P CB 0.783 32.536 31.700 0.089 0.000 0.858 291 V N 3.893 123.911 119.914 0.174 0.000 2.157 291 V HA 0.101 4.220 4.120 -0.001 0.000 0.241 291 V C 1.131 177.295 176.094 0.117 0.000 1.349 291 V CA 0.739 63.122 62.300 0.139 0.000 1.319 291 V CB -1.606 30.225 31.823 0.013 0.000 1.421 291 V HN 0.853 nan 8.190 nan 0.000 0.501 292 T N -0.998 113.666 114.554 0.183 0.000 2.754 292 T HA 0.449 4.798 4.350 -0.001 0.000 0.296 292 T C 0.771 175.605 174.700 0.223 0.000 1.205 292 T CA -0.417 61.783 62.100 0.168 0.000 1.009 292 T CB 1.661 70.600 68.868 0.119 0.000 1.368 292 T HN -0.203 nan 8.240 nan 0.000 0.509 293 V N 1.111 121.136 119.914 0.185 0.000 2.343 293 V HA -0.150 3.969 4.120 -0.001 0.000 0.247 293 V C 2.954 179.100 176.094 0.088 0.000 1.051 293 V CA 1.719 64.089 62.300 0.117 0.000 1.036 293 V CB -0.799 31.029 31.823 0.009 0.000 0.654 293 V HN 0.791 nan 8.190 nan 0.000 0.451 294 Q N 0.129 119.981 119.800 0.086 0.000 2.079 294 Q HA -0.115 4.224 4.340 -0.001 0.000 0.200 294 Q C 2.410 178.456 176.000 0.076 0.000 0.974 294 Q CA 1.876 57.726 55.803 0.078 0.000 0.840 294 Q CB -0.849 27.943 28.738 0.089 0.000 0.898 294 Q HN 0.676 nan 8.270 nan 0.000 0.430 295 G N 0.835 109.698 108.800 0.106 0.000 2.459 295 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.217 295 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.217 295 G C 1.341 176.285 174.900 0.073 0.000 1.183 295 G CA 1.043 46.200 45.100 0.095 0.000 0.776 295 G HN 0.422 nan 8.290 nan 0.000 0.552 296 Q N 0.218 120.162 119.800 0.239 0.000 2.077 296 Q HA -0.114 4.225 4.340 -0.001 0.000 0.206 296 Q C 2.811 178.883 176.000 0.120 0.000 0.989 296 Q CA 1.882 57.867 55.803 0.303 0.000 0.853 296 Q CB -0.375 28.576 28.738 0.354 0.000 0.907 296 Q HN 0.411 nan 8.270 nan 0.000 0.418 297 A N 0.656 123.511 122.820 0.059 0.000 1.902 297 A HA -0.240 4.079 4.320 -0.001 0.000 0.217 297 A C 1.755 179.330 177.584 -0.014 0.000 1.181 297 A CA 1.781 53.819 52.037 0.002 0.000 0.623 297 A CB -0.799 18.202 19.000 0.002 0.000 0.818 297 A HN 0.516 nan 8.150 nan 0.000 0.443 298 N N 0.243 118.929 118.700 -0.023 0.000 2.069 298 N HA -0.103 4.636 4.740 -0.001 0.000 0.191 298 N C 1.854 177.306 175.510 -0.096 0.000 1.031 298 N CA 1.771 54.788 53.050 -0.055 0.000 0.852 298 N CB -0.389 38.056 38.487 -0.071 0.000 1.018 298 N HN 0.467 nan 8.380 nan 0.000 0.423 299 A N 0.090 122.807 122.820 -0.172 0.000 1.877 299 A HA -0.106 4.214 4.320 -0.001 0.000 0.216 299 A C 2.375 179.930 177.584 -0.049 0.000 1.186 299 A CA 1.470 53.378 52.037 -0.215 0.000 0.620 299 A CB -0.894 17.816 19.000 -0.483 0.000 0.822 299 A HN 0.118 nan 8.150 nan 0.000 0.443 300 V N 0.513 120.438 119.914 0.018 0.000 2.261 300 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 300 V C 2.740 178.846 176.094 0.020 0.000 1.047 300 V CA 2.116 64.457 62.300 0.069 0.000 1.015 300 V CB -0.861 31.002 31.823 0.066 0.000 0.642 300 V HN 0.639 nan 8.190 nan 0.000 0.446 301 R N 0.377 120.864 120.500 -0.022 0.000 2.117 301 R HA -0.222 4.117 4.340 -0.001 0.000 0.243 301 R C 1.874 178.157 176.300 -0.028 0.000 1.143 301 R CA 2.295 58.378 56.100 -0.029 0.000 0.968 301 R CB -0.768 29.515 30.300 -0.028 0.000 0.863 301 R HN 0.524 nan 8.270 nan 0.000 0.444 302 D N -0.178 120.204 120.400 -0.029 0.000 2.144 302 D HA -0.087 4.552 4.640 -0.001 0.000 0.200 302 D C 1.988 178.271 176.300 -0.029 0.000 0.978 302 D CA 1.104 55.083 54.000 -0.034 0.000 0.833 302 D CB -0.020 40.755 40.800 -0.042 0.000 0.961 302 D HN 0.115 nan 8.370 nan 0.000 0.470 303 V N 1.109 121.026 119.914 0.005 0.000 2.427 303 V HA -0.167 3.952 4.120 -0.001 0.000 0.248 303 V C 2.510 178.628 176.094 0.039 0.000 1.051 303 V CA 0.884 63.185 62.300 0.003 0.000 1.048 303 V CB -0.354 31.524 31.823 0.092 0.000 0.666 303 V HN 0.168 nan 8.190 nan 0.000 0.456 304 I N 0.122 120.728 120.570 0.060 0.000 2.226 304 I HA -0.303 3.866 4.170 -0.001 0.000 0.245 304 I C 2.708 178.767 176.117 -0.096 0.000 1.100 304 I CA 1.862 63.188 61.300 0.043 0.000 1.374 304 I CB -0.318 37.676 38.000 -0.011 0.000 1.057 304 I HN 0.353 nan 8.210 nan 0.000 0.413 305 Q N 1.337 121.085 119.800 -0.087 0.000 2.020 305 Q HA -0.198 4.141 4.340 -0.001 0.000 0.202 305 Q C 2.203 178.167 176.000 -0.061 0.000 0.982 305 Q CA 2.443 58.190 55.803 -0.094 0.000 0.838 305 Q CB -0.393 28.304 28.738 -0.069 0.000 0.899 305 Q HN 0.471 nan 8.270 nan 0.000 0.423 306 A N -0.483 122.307 122.820 -0.050 0.000 1.917 306 A HA -0.181 4.139 4.320 -0.001 0.000 0.219 306 A C 2.293 179.874 177.584 -0.005 0.000 1.182 306 A CA 1.952 53.957 52.037 -0.052 0.000 0.633 306 A CB -0.945 17.983 19.000 -0.120 0.000 0.819 306 A HN 0.307 nan 8.150 nan 0.000 0.448 307 V N -0.723 119.223 119.914 0.053 0.000 2.453 307 V HA -0.142 3.977 4.120 -0.001 0.000 0.247 307 V C 2.737 178.934 176.094 0.172 0.000 1.048 307 V CA 2.078 64.467 62.300 0.147 0.000 1.049 307 V CB -0.459 31.532 31.823 0.279 0.000 0.672 307 V HN 0.662 nan 8.190 nan 0.000 0.457 308 S N -0.102 115.653 115.700 0.092 0.000 2.402 308 S HA -0.206 4.263 4.470 -0.001 0.000 0.229 308 S C 1.624 176.238 174.600 0.023 0.000 1.021 308 S CA 1.478 59.692 58.200 0.024 0.000 0.974 308 S CB -0.418 62.658 63.200 -0.207 0.000 0.800 308 S HN 0.612 nan 8.310 nan 0.000 0.484 309 D N 0.810 121.214 120.400 0.007 0.000 2.350 309 D HA -0.002 4.637 4.640 -0.001 0.000 0.216 309 D C 1.761 178.074 176.300 0.021 0.000 0.968 309 D CA 0.399 54.401 54.000 0.003 0.000 0.894 309 D CB -0.174 40.619 40.800 -0.011 0.000 0.909 309 D HN 0.288 nan 8.370 nan 0.000 0.520 310 V N -0.162 119.778 119.914 0.044 0.000 2.626 310 V HA 0.096 4.215 4.120 -0.001 0.000 0.252 310 V C 1.495 177.617 176.094 0.046 0.000 1.067 310 V CA 1.252 63.581 62.300 0.048 0.000 1.081 310 V CB -0.658 31.209 31.823 0.073 0.000 0.686 310 V HN 0.436 nan 8.190 nan 0.000 0.468 311 G N 0.548 109.381 108.800 0.054 0.000 2.396 311 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.254 311 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.254 311 G C 0.463 175.404 174.900 0.070 0.000 1.248 311 G CA 0.064 45.193 45.100 0.048 0.000 1.033 311 G HN 0.426 nan 8.290 nan 0.000 0.502 312 E N 0.103 120.339 120.200 0.059 0.000 2.338 312 E HA 0.191 4.540 4.350 -0.001 0.000 0.197 312 E C 2.302 178.945 176.600 0.072 0.000 1.007 312 E CA 1.744 58.186 56.400 0.070 0.000 0.849 312 E CB -0.123 29.609 29.700 0.053 0.000 0.774 312 E HN 1.206 nan 8.360 nan 0.000 0.506 313 A N 1.835 124.694 122.820 0.065 0.000 2.066 313 A HA 0.078 4.397 4.320 -0.001 0.000 0.218 313 A C 1.750 179.385 177.584 0.085 0.000 1.157 313 A CA 0.753 52.829 52.037 0.065 0.000 0.670 313 A CB -0.562 18.472 19.000 0.057 0.000 0.804 313 A HN 0.307 nan 8.150 nan 0.000 0.453 314 G N 0.560 109.427 108.800 0.112 0.000 2.439 314 G HA2 0.406 4.365 3.960 -0.001 0.000 0.298 314 G HA3 0.406 4.365 3.960 -0.001 0.000 0.298 314 G C 0.694 175.683 174.900 0.149 0.000 1.044 314 G CA 0.096 45.288 45.100 0.153 0.000 1.168 314 G HN 0.671 nan 8.290 nan 0.000 0.433 315 I N 0.853 121.425 120.570 0.003 0.000 3.783 315 I HA 0.529 4.698 4.170 -0.001 0.000 0.310 315 I C 0.801 176.514 176.117 -0.673 0.000 1.274 315 I CA 0.124 61.323 61.300 -0.169 0.000 1.294 315 I CB 0.375 38.316 38.000 -0.099 0.000 1.051 315 I HN 0.506 nan 8.210 nan 0.000 0.435 316 G N 0.409 108.747 108.800 -0.770 0.000 2.315 316 G HA2 0.448 4.407 3.960 -0.001 0.000 0.294 316 G HA3 0.448 4.407 3.960 -0.001 0.000 0.294 316 G C -1.837 172.819 174.900 -0.406 0.000 1.300 316 G CA -0.383 43.974 45.100 -1.239 0.000 0.843 316 G HN -0.064 nan 8.290 nan 0.000 0.527 317 V N -0.062 119.686 119.914 -0.276 0.000 2.808 317 V HA 0.685 4.804 4.120 -0.001 0.000 0.308 317 V C -1.328 174.752 176.094 -0.024 0.000 1.099 317 V CA -0.634 61.701 62.300 0.058 0.000 0.920 317 V CB 1.798 33.783 31.823 0.271 0.000 1.014 317 V HN 0.642 nan 8.190 nan 0.000 0.425 318 F N 3.324 123.330 119.950 0.094 0.000 2.444 318 F HA 0.525 5.051 4.527 -0.002 0.000 0.342 318 F C -0.347 175.610 175.800 0.261 0.000 1.121 318 F CA -0.646 57.442 58.000 0.147 0.000 0.997 318 F CB 1.469 40.513 39.000 0.074 0.000 1.130 318 F HN 0.506 nan 8.300 nan 0.000 0.454 319 Y N 3.245 123.788 120.300 0.405 0.000 2.336 319 Y HA 0.198 4.747 4.550 -0.001 0.000 0.335 319 Y C -0.783 175.379 175.900 0.437 0.000 1.046 319 Y CA -1.242 57.103 58.100 0.410 0.000 1.198 319 Y CB 0.541 39.269 38.460 0.446 0.000 1.182 319 Y HN 0.640 nan 8.280 nan 0.000 0.502 320 W N 7.880 129.322 121.300 0.237 0.000 2.335 320 W HA 0.305 4.964 4.660 -0.001 0.000 0.306 320 W C -0.316 176.521 176.519 0.530 0.000 1.216 320 W CA -0.503 57.069 57.345 0.379 0.000 1.237 320 W CB 0.252 29.941 29.460 0.381 0.000 1.243 320 W HN 0.651 nan 8.180 nan 0.000 0.493 321 E N 5.510 125.543 120.200 -0.279 0.000 2.369 321 E HA -0.212 4.138 4.350 -0.001 0.000 0.165 321 E C -1.908 174.822 176.600 0.217 0.000 1.622 321 E CA 0.624 56.876 56.400 -0.248 0.000 0.660 321 E CB -0.693 28.606 29.700 -0.668 0.000 1.085 321 E HN 0.491 nan 8.360 nan 0.000 0.346 322 P HA 0.110 nan 4.420 nan 0.000 0.255 322 P C 0.287 177.728 177.300 0.235 0.000 1.248 322 P CA 0.592 63.815 63.100 0.206 0.000 0.807 322 P CB 0.597 32.309 31.700 0.021 0.000 1.150 323 A N -1.101 121.801 122.820 0.137 0.000 2.709 323 A HA 0.205 4.524 4.320 -0.001 0.000 0.241 323 A C -0.443 177.290 177.584 0.249 0.000 0.879 323 A CA -0.416 51.686 52.037 0.109 0.000 1.120 323 A CB -0.667 18.063 19.000 -0.450 0.000 1.226 323 A HN 0.094 nan 8.150 nan 0.000 0.468 324 W N 3.346 124.717 121.300 0.119 0.000 1.611 324 W HA 0.402 5.061 4.660 -0.001 0.000 0.395 324 W C 0.123 176.761 176.519 0.199 0.000 0.698 324 W CA -1.537 55.882 57.345 0.123 0.000 1.845 324 W CB -0.380 29.111 29.460 0.051 0.000 1.818 324 W HN 0.484 nan 8.180 nan 0.000 0.270 325 I N 1.773 122.660 120.570 0.528 0.000 3.021 325 I HA 0.480 4.650 4.170 -0.001 0.000 0.303 325 I C -1.683 174.644 176.117 0.350 0.000 1.044 325 I CA -2.316 59.239 61.300 0.425 0.000 1.266 325 I CB 0.292 38.514 38.000 0.370 0.000 1.447 325 I HN -0.077 nan 8.210 nan 0.000 0.593 326 P HA -0.010 nan 4.420 nan 0.000 0.271 326 P C 0.750 178.173 177.300 0.205 0.000 1.218 326 P CA -0.232 62.989 63.100 0.202 0.000 0.780 326 P CB 1.405 33.124 31.700 0.032 0.000 0.901 327 V N -0.260 119.820 119.914 0.275 0.000 3.129 327 V HA 0.369 4.488 4.120 -0.001 0.000 0.259 327 V C 0.817 176.954 176.094 0.073 0.000 1.116 327 V CA 1.167 63.578 62.300 0.184 0.000 1.127 327 V CB -0.943 31.019 31.823 0.233 0.000 0.742 327 V HN 0.777 nan 8.190 nan 0.000 0.474 328 G N -0.897 107.935 108.800 0.055 0.000 2.523 328 G HA2 0.547 4.506 3.960 -0.001 0.000 0.291 328 G HA3 0.547 4.506 3.960 -0.001 0.000 0.291 328 G C -3.597 171.257 174.900 -0.078 0.000 1.450 328 G CA -1.097 43.983 45.100 -0.034 0.000 0.790 328 G HN 0.051 nan 8.290 nan 0.000 0.496 329 P HA 0.298 nan 4.420 nan 0.000 0.269 329 P C 1.031 178.192 177.300 -0.232 0.000 1.215 329 P CA 0.555 63.532 63.100 -0.204 0.000 0.780 329 P CB 1.058 32.590 31.700 -0.280 0.000 0.898 330 A N 2.689 125.439 122.820 -0.116 0.000 1.948 330 A HA -0.241 4.078 4.320 -0.001 0.000 0.220 330 A C 1.791 179.364 177.584 -0.019 0.000 1.177 330 A CA 1.758 53.772 52.037 -0.038 0.000 0.636 330 A CB -1.625 17.372 19.000 -0.005 0.000 0.815 330 A HN 0.793 nan 8.150 nan 0.000 0.449 331 H N -1.283 117.784 119.070 -0.004 0.000 2.546 331 H HA 0.101 4.656 4.556 -0.001 0.000 0.277 331 H C 0.719 176.041 175.328 -0.009 0.000 1.004 331 H CA 0.967 57.014 56.048 -0.003 0.000 1.231 331 H CB -0.229 29.533 29.762 -0.000 0.000 1.382 331 H HN 0.456 nan 8.280 nan 0.000 0.580 332 R N 1.049 121.345 120.500 -0.339 0.000 3.039 332 R HA 0.216 4.556 4.340 -0.001 0.000 0.336 332 R C 1.568 177.760 176.300 -0.180 0.000 1.258 332 R CA -0.265 55.692 56.100 -0.239 0.000 1.125 332 R CB 0.315 30.422 30.300 -0.321 0.000 1.427 332 R HN 0.235 nan 8.270 nan 0.000 0.588 333 L N 0.654 121.813 121.223 -0.106 0.000 1.989 333 L HA -0.234 4.105 4.340 -0.001 0.000 0.211 333 L C 1.714 178.479 176.870 -0.175 0.000 1.071 333 L CA 1.629 56.415 54.840 -0.091 0.000 0.749 333 L CB 0.126 42.197 42.059 0.019 0.000 0.890 333 L HN 0.325 nan 8.230 nan 0.000 0.431 334 E N -0.059 120.078 120.200 -0.105 0.000 2.110 334 E HA -0.264 4.085 4.350 -0.001 0.000 0.193 334 E C 2.048 178.555 176.600 -0.154 0.000 0.988 334 E CA 1.070 57.410 56.400 -0.099 0.000 0.804 334 E CB -0.091 29.583 29.700 -0.042 0.000 0.745 334 E HN 0.287 nan 8.360 nan 0.000 0.458 335 K N 1.103 121.404 120.400 -0.166 0.000 2.103 335 K HA -0.039 4.280 4.320 -0.001 0.000 0.204 335 K C 1.624 178.052 176.600 -0.287 0.000 1.052 335 K CA 0.877 57.064 56.287 -0.166 0.000 0.945 335 K CB -0.063 32.362 32.500 -0.125 0.000 0.722 335 K HN -0.026 nan 8.250 nan 0.000 0.443 336 N N 0.898 119.323 118.700 -0.458 0.000 2.120 336 N HA -0.136 4.604 4.740 -0.001 0.000 0.188 336 N C 1.382 176.100 175.510 -1.321 0.000 1.024 336 N CA 1.208 53.735 53.050 -0.872 0.000 0.852 336 N CB -0.131 37.753 38.487 -1.005 0.000 1.003 336 N HN 0.241 nan 8.380 nan 0.000 0.424 337 K N 0.897 120.701 120.400 -0.994 0.000 2.113 337 K HA -0.080 4.239 4.320 -0.001 0.000 0.208 337 K C 2.058 178.564 176.600 -0.156 0.000 1.047 337 K CA 1.314 57.339 56.287 -0.436 0.000 0.928 337 K CB -0.165 32.297 32.500 -0.064 0.000 0.716 337 K HN 0.159 nan 8.250 nan 0.000 0.446 338 A N 1.455 124.172 122.820 -0.172 0.000 1.883 338 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 338 A C 2.134 179.712 177.584 -0.010 0.000 1.186 338 A CA 1.343 53.345 52.037 -0.058 0.000 0.624 338 A CB -0.654 18.313 19.000 -0.056 0.000 0.822 338 A HN 0.167 nan 8.150 nan 0.000 0.444 339 L N -1.787 119.406 121.223 -0.049 0.000 2.046 339 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 339 L C 2.751 179.808 176.870 0.312 0.000 1.077 339 L CA 1.093 56.028 54.840 0.158 0.000 0.747 339 L CB -0.611 41.515 42.059 0.111 0.000 0.896 339 L HN 0.586 nan 8.230 nan 0.000 0.432 340 W N 0.432 121.851 121.300 0.198 0.000 2.363 340 W HA -0.173 4.486 4.660 -0.001 0.000 0.296 340 W C 2.543 179.162 176.519 0.166 0.000 1.212 340 W CA 0.841 58.307 57.345 0.201 0.000 1.260 340 W CB -0.877 28.690 29.460 0.178 0.000 1.131 340 W HN 0.205 nan 8.180 nan 0.000 0.530 341 E N -0.190 120.209 120.200 0.332 0.000 2.072 341 E HA -0.114 4.236 4.350 -0.001 0.000 0.190 341 E C 2.191 178.896 176.600 0.175 0.000 0.982 341 E CA 2.083 58.611 56.400 0.212 0.000 0.803 341 E CB -0.449 29.325 29.700 0.122 0.000 0.755 341 E HN -0.035 nan 8.360 nan 0.000 0.453 342 T N -0.860 113.719 114.554 0.041 0.000 2.896 342 T HA -0.064 4.285 4.350 -0.001 0.000 0.263 342 T C 0.740 175.233 174.700 -0.345 0.000 1.050 342 T CA 1.084 63.051 62.100 -0.223 0.000 1.140 342 T CB -0.193 68.380 68.868 -0.493 0.000 0.877 342 T HN 0.196 nan 8.240 nan 0.000 0.457 343 Y N 0.093 120.488 120.300 0.158 0.000 2.467 343 Y HA 0.437 4.986 4.550 -0.001 0.000 0.250 343 Y C 1.747 177.749 175.900 0.170 0.000 1.155 343 Y CA -0.627 57.561 58.100 0.146 0.000 1.249 343 Y CB 0.043 38.587 38.460 0.140 0.000 1.146 343 Y HN 0.247 nan 8.280 nan 0.000 0.524 344 G N 0.718 109.708 108.800 0.316 0.000 2.283 344 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.280 344 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.280 344 G C 0.965 176.077 174.900 0.353 0.000 1.029 344 G CA 0.755 46.030 45.100 0.291 0.000 0.840 344 G HN 0.477 nan 8.290 nan 0.000 0.505 345 S N -1.232 114.730 115.700 0.436 0.000 2.603 345 S HA 0.491 4.960 4.470 -0.001 0.000 0.220 345 S C 1.342 176.285 174.600 0.573 0.000 0.967 345 S CA 0.623 59.093 58.200 0.451 0.000 0.920 345 S CB 0.812 64.275 63.200 0.439 0.000 0.773 345 S HN 1.409 nan 8.310 nan 0.000 0.529 346 G N 0.631 109.677 108.800 0.411 0.000 2.613 346 G HA2 0.400 4.360 3.960 -0.001 0.000 0.303 346 G HA3 0.400 4.360 3.960 -0.001 0.000 0.303 346 G C 0.533 175.688 174.900 0.426 0.000 1.312 346 G CA -0.581 44.555 45.100 0.059 0.000 1.036 346 G HN 0.463 nan 8.290 nan 0.000 0.513 347 W N -0.375 120.957 121.300 0.053 0.000 2.595 347 W HA 0.459 5.118 4.660 -0.001 0.000 0.257 347 W C -0.082 176.834 176.519 0.662 0.000 1.267 347 W CA 0.613 58.181 57.345 0.371 0.000 1.300 347 W CB -0.505 28.874 29.460 -0.134 0.000 1.120 347 W HN 0.756 nan 8.180 nan 0.000 0.618 348 A N 0.972 123.471 122.820 -0.534 0.000 2.590 348 A HA 0.490 4.809 4.320 -0.001 0.000 0.294 348 A C -0.538 176.932 177.584 -0.190 0.000 1.046 348 A CA -0.037 51.736 52.037 -0.439 0.000 0.684 348 A CB 0.656 18.864 19.000 -1.320 0.000 1.279 348 A HN 0.187 nan 8.150 nan 0.000 0.415 349 T N -1.531 112.960 114.554 -0.105 0.000 2.950 349 T HA 0.591 4.940 4.350 -0.001 0.000 0.288 349 T C 1.300 175.700 174.700 -0.500 0.000 1.035 349 T CA 0.282 62.306 62.100 -0.127 0.000 1.028 349 T CB 1.338 70.217 68.868 0.019 0.000 1.109 349 T HN 1.795 nan 8.240 nan 0.000 0.514 350 S N -0.053 115.001 115.700 -1.077 0.000 2.442 350 S HA -0.156 4.314 4.470 -0.001 0.000 0.236 350 S C 1.396 175.539 174.600 -0.761 0.000 1.007 350 S CA 0.643 57.943 58.200 -1.499 0.000 0.965 350 S CB -1.118 61.154 63.200 -1.548 0.000 0.773 350 S HN 0.740 nan 8.310 nan 0.000 0.504 351 Y N 1.764 121.849 120.300 -0.358 0.000 2.574 351 Y HA 0.344 4.893 4.550 -0.001 0.000 0.294 351 Y C 2.469 178.226 175.900 -0.238 0.000 1.142 351 Y CA -0.084 57.895 58.100 -0.203 0.000 1.314 351 Y CB -0.728 37.674 38.460 -0.096 0.000 0.991 351 Y HN 0.441 nan 8.280 nan 0.000 0.555 352 A N -0.401 122.217 122.820 -0.337 0.000 2.218 352 A HA 0.315 4.634 4.320 -0.001 0.000 0.209 352 A C 2.306 179.599 177.584 -0.484 0.000 1.168 352 A CA 0.698 52.248 52.037 -0.812 0.000 0.804 352 A CB -0.677 17.732 19.000 -0.984 0.000 0.834 352 A HN 0.310 nan 8.150 nan 0.000 0.482 353 A N 1.326 123.981 122.820 -0.275 0.000 2.024 353 A HA -0.201 4.118 4.320 -0.001 0.000 0.220 353 A C 1.889 179.407 177.584 -0.110 0.000 1.164 353 A CA 1.684 53.635 52.037 -0.143 0.000 0.643 353 A CB -0.494 18.433 19.000 -0.122 0.000 0.806 353 A HN 0.801 nan 8.150 nan 0.000 0.451 354 E N -2.308 117.822 120.200 -0.118 0.000 2.152 354 E HA -0.207 4.142 4.350 -0.001 0.000 0.192 354 E C 1.858 178.447 176.600 -0.019 0.000 0.983 354 E CA 1.344 57.718 56.400 -0.043 0.000 0.818 354 E CB -0.444 29.263 29.700 0.013 0.000 0.758 354 E HN 0.674 nan 8.360 nan 0.000 0.467 355 Y N 1.238 121.366 120.300 -0.288 0.000 2.301 355 Y HA 0.079 4.629 4.550 -0.001 0.000 0.295 355 Y C 0.273 176.084 175.900 -0.148 0.000 1.119 355 Y CA 1.060 59.013 58.100 -0.246 0.000 1.162 355 Y CB 0.736 38.910 38.460 -0.477 0.000 1.046 355 Y HN 0.017 nan 8.280 nan 0.000 0.538 356 D N 0.319 120.695 120.400 -0.041 0.000 2.443 356 D HA 0.211 4.851 4.640 -0.001 0.000 0.281 356 D C -2.155 174.165 176.300 0.034 0.000 1.210 356 D CA -2.324 51.690 54.000 0.022 0.000 0.875 356 D CB 0.980 41.904 40.800 0.206 0.000 1.125 356 D HN 0.038 nan 8.370 nan 0.000 0.503 357 P HA -0.126 nan 4.420 nan 0.000 0.217 357 P C 1.066 178.377 177.300 0.018 0.000 1.151 357 P CA 0.818 63.917 63.100 -0.000 0.000 0.828 357 P CB 0.643 32.329 31.700 -0.023 0.000 0.788 358 E N 0.147 120.359 120.200 0.020 0.000 2.038 358 E HA -0.189 4.160 4.350 -0.001 0.000 0.195 358 E C 1.705 178.337 176.600 0.053 0.000 1.000 358 E CA 1.484 57.895 56.400 0.018 0.000 0.803 358 E CB -0.550 29.161 29.700 0.019 0.000 0.750 358 E HN 0.301 nan 8.360 nan 0.000 0.448 359 D N -0.462 120.025 120.400 0.146 0.000 2.628 359 D HA 0.111 4.751 4.640 -0.001 0.000 0.258 359 D C 1.816 178.391 176.300 0.458 0.000 1.165 359 D CA 1.391 55.555 54.000 0.274 0.000 0.991 359 D CB -0.236 40.736 40.800 0.286 0.000 1.104 359 D HN 0.029 nan 8.370 nan 0.000 0.438 360 A N 0.318 123.473 122.820 0.558 0.000 1.978 360 A HA 0.002 4.321 4.320 -0.001 0.000 0.220 360 A C 2.282 180.100 177.584 0.390 0.000 1.170 360 A CA 2.177 54.552 52.037 0.563 0.000 0.636 360 A CB -1.399 17.815 19.000 0.356 0.000 0.810 360 A HN 0.376 nan 8.150 nan 0.000 0.448 361 G N 0.460 109.398 108.800 0.230 0.000 2.469 361 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.220 361 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.220 361 G C 1.517 176.544 174.900 0.212 0.000 1.136 361 G CA 1.364 46.561 45.100 0.163 0.000 0.759 361 G HN 0.777 nan 8.290 nan 0.000 0.562 362 K N -1.984 118.454 120.400 0.063 0.000 2.373 362 K HA 0.241 4.560 4.320 -0.001 0.000 0.200 362 K C 1.155 177.593 176.600 -0.271 0.000 1.054 362 K CA -0.416 55.745 56.287 -0.211 0.000 1.065 362 K CB 0.058 32.237 32.500 -0.534 0.000 0.886 362 K HN 0.463 nan 8.250 nan 0.000 0.546 363 W N 2.025 123.459 121.300 0.222 0.000 2.862 363 W HA 0.302 4.961 4.660 -0.001 0.000 0.376 363 W C -0.300 176.529 176.519 0.515 0.000 1.028 363 W CA -1.427 56.072 57.345 0.257 0.000 1.757 363 W CB 0.527 30.137 29.460 0.251 0.000 1.128 363 W HN -0.086 nan 8.180 nan 0.000 0.566 364 F N 1.168 121.458 119.950 0.567 0.000 2.595 364 F HA 0.581 5.107 4.527 -0.001 0.000 0.359 364 F C 0.642 176.633 175.800 0.318 0.000 1.147 364 F CA 0.792 58.925 58.000 0.221 0.000 1.341 364 F CB -0.073 38.913 39.000 -0.023 0.000 1.104 364 F HN -0.029 nan 8.300 nan 0.000 0.603 365 G N 1.445 110.346 108.800 0.167 0.000 2.566 365 G HA2 0.430 4.389 3.960 -0.001 0.000 0.138 365 G HA3 0.430 4.389 3.960 -0.001 0.000 0.138 365 G C -0.296 174.039 174.900 -0.942 0.000 1.133 365 G CA -0.251 44.825 45.100 -0.040 0.000 1.037 365 G HN 1.114 nan 8.290 nan 0.000 0.491 366 G N -0.515 106.969 108.800 -2.193 0.000 2.695 366 G HA2 0.513 4.472 3.960 -0.001 0.000 0.213 366 G HA3 0.513 4.472 3.960 -0.001 0.000 0.213 366 G C 0.291 174.476 174.900 -1.192 0.000 1.406 366 G CA 0.954 44.595 45.100 -2.431 0.000 1.049 366 G HN 1.398 nan 8.290 nan 0.000 0.573 367 S N -0.819 114.405 115.700 -0.794 0.000 2.531 367 S HA 0.424 4.893 4.470 -0.001 0.000 0.279 367 S C 0.980 175.287 174.600 -0.489 0.000 1.305 367 S CA 0.225 57.968 58.200 -0.763 0.000 1.058 367 S CB 1.009 63.850 63.200 -0.597 0.000 0.899 367 S HN 1.048 nan 8.310 nan 0.000 0.493 368 A N 3.573 126.077 122.820 -0.526 0.000 2.430 368 A HA 0.352 4.671 4.320 -0.001 0.000 0.243 368 A C 0.905 178.345 177.584 -0.241 0.000 1.254 368 A CA 0.303 52.150 52.037 -0.318 0.000 0.914 368 A CB -0.026 18.729 19.000 -0.408 0.000 0.998 368 A HN 1.487 nan 8.150 nan 0.000 0.515 369 V N -2.953 116.828 119.914 -0.221 0.000 3.172 369 V HA 0.153 4.273 4.120 -0.001 0.000 0.343 369 V C 0.632 176.795 176.094 0.115 0.000 1.429 369 V CA 0.496 62.787 62.300 -0.015 0.000 1.149 369 V CB -0.543 31.357 31.823 0.128 0.000 1.106 369 V HN 0.345 nan 8.190 nan 0.000 0.526 370 D N 1.891 122.344 120.400 0.088 0.000 2.221 370 D HA -0.246 4.394 4.640 -0.001 0.000 0.204 370 D C 1.472 178.042 176.300 0.450 0.000 0.982 370 D CA 1.774 55.945 54.000 0.285 0.000 0.857 370 D CB -0.491 40.433 40.800 0.207 0.000 0.934 370 D HN 0.641 nan 8.370 nan 0.000 0.475 371 N N 0.168 119.030 118.700 0.269 0.000 2.370 371 N HA -0.085 4.655 4.740 -0.001 0.000 0.198 371 N C 0.542 176.136 175.510 0.140 0.000 1.156 371 N CA 0.193 53.303 53.050 0.100 0.000 0.839 371 N CB 0.012 38.463 38.487 -0.061 0.000 0.989 371 N HN 0.383 nan 8.380 nan 0.000 0.468 372 Q N -0.655 119.354 119.800 0.349 0.000 2.149 372 Q HA 0.371 4.710 4.340 -0.001 0.000 0.221 372 Q C -0.056 176.282 176.000 0.564 0.000 0.807 372 Q CA -0.395 55.685 55.803 0.461 0.000 1.000 372 Q CB 1.274 30.255 28.738 0.405 0.000 1.157 372 Q HN 0.392 nan 8.270 nan 0.000 0.487 373 A N 0.570 123.706 122.820 0.526 0.000 2.327 373 A HA 0.308 4.628 4.320 -0.001 0.000 0.255 373 A C 0.607 178.297 177.584 0.176 0.000 1.099 373 A CA -0.120 52.156 52.037 0.398 0.000 0.801 373 A CB 0.305 19.572 19.000 0.446 0.000 1.062 373 A HN 0.393 nan 8.150 nan 0.000 0.496 374 L N -0.595 120.680 121.223 0.087 0.000 2.769 374 L HA 0.296 4.635 4.340 -0.001 0.000 0.240 374 L C -1.041 175.640 176.870 -0.316 0.000 1.163 374 L CA 0.118 54.846 54.840 -0.187 0.000 0.962 374 L CB -0.300 41.603 42.059 -0.259 0.000 1.258 374 L HN 0.522 nan 8.230 nan 0.000 0.513 375 F N -0.319 119.573 119.950 -0.097 0.000 2.577 375 F HA 0.315 4.841 4.527 -0.001 0.000 0.318 375 F C 0.331 176.086 175.800 -0.075 0.000 1.065 375 F CA -1.632 56.353 58.000 -0.025 0.000 0.929 375 F CB 1.256 40.379 39.000 0.204 0.000 1.237 375 F HN -0.062 nan 8.300 nan 0.000 0.468 376 D N 0.211 120.650 120.400 0.065 0.000 2.433 376 D HA 0.090 4.729 4.640 -0.001 0.000 0.255 376 D C 0.771 177.192 176.300 0.201 0.000 1.226 376 D CA -0.277 53.713 54.000 -0.018 0.000 1.015 376 D CB 0.281 41.027 40.800 -0.091 0.000 1.091 376 D HN 0.253 nan 8.370 nan 0.000 0.527 377 F N -0.831 119.246 119.950 0.211 0.000 2.373 377 F HA -0.035 4.491 4.527 -0.001 0.000 0.300 377 F C 1.825 177.680 175.800 0.092 0.000 1.080 377 F CA 0.764 58.861 58.000 0.162 0.000 1.417 377 F CB -0.658 38.427 39.000 0.141 0.000 1.070 377 F HN 0.253 nan 8.300 nan 0.000 0.546 378 K N -0.608 119.927 120.400 0.226 0.000 2.373 378 K HA 0.330 4.649 4.320 -0.001 0.000 0.202 378 K C 1.437 178.087 176.600 0.082 0.000 1.025 378 K CA 0.713 57.065 56.287 0.109 0.000 1.115 378 K CB 0.393 32.917 32.500 0.040 0.000 0.858 378 K HN 0.265 nan 8.250 nan 0.000 0.525 379 G N 2.246 111.117 108.800 0.118 0.000 2.141 379 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.242 379 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.242 379 G C -0.171 175.038 174.900 0.515 0.000 0.982 379 G CA -0.192 44.996 45.100 0.145 0.000 0.662 379 G HN 0.267 nan 8.290 nan 0.000 0.527 380 R N 1.380 122.071 120.500 0.319 0.000 2.349 380 R HA 0.479 4.818 4.340 -0.001 0.000 0.299 380 R C -2.226 174.140 176.300 0.110 0.000 1.027 380 R CA -1.760 54.471 56.100 0.219 0.000 0.958 380 R CB 1.293 31.596 30.300 0.005 0.000 1.047 380 R HN 0.143 nan 8.270 nan 0.000 0.468 381 P HA -0.013 nan 4.420 nan 0.000 0.268 381 P C -0.563 176.464 177.300 -0.456 0.000 1.204 381 P CA 0.223 62.942 63.100 -0.634 0.000 0.768 381 P CB 0.722 32.077 31.700 -0.575 0.000 0.842 382 L N 5.488 126.387 121.223 -0.541 0.000 2.421 382 L HA 0.233 4.572 4.340 -0.001 0.000 0.263 382 L C -1.036 175.556 176.870 -0.464 0.000 1.122 382 L CA -2.079 52.492 54.840 -0.448 0.000 0.804 382 L CB 0.255 42.001 42.059 -0.520 0.000 1.150 382 L HN 0.194 nan 8.230 nan 0.000 0.457 383 P HA -0.161 nan 4.420 nan 0.000 0.218 383 P C 1.438 178.497 177.300 -0.401 0.000 1.148 383 P CA 1.208 64.050 63.100 -0.431 0.000 0.822 383 P CB 0.148 31.709 31.700 -0.232 0.000 0.784 384 S N -0.936 114.587 115.700 -0.295 0.000 2.500 384 S HA -0.131 4.338 4.470 -0.001 0.000 0.239 384 S C 1.758 176.184 174.600 -0.290 0.000 0.989 384 S CA 0.625 58.690 58.200 -0.225 0.000 0.951 384 S CB -1.387 61.712 63.200 -0.169 0.000 0.759 384 S HN 0.033 nan 8.310 nan 0.000 0.523 385 L N 2.050 123.053 121.223 -0.367 0.000 2.191 385 L HA 0.010 4.349 4.340 -0.001 0.000 0.212 385 L C 1.984 178.768 176.870 -0.143 0.000 1.103 385 L CA 1.636 56.307 54.840 -0.281 0.000 0.769 385 L CB -0.900 40.941 42.059 -0.364 0.000 0.908 385 L HN 0.421 nan 8.230 nan 0.000 0.438 386 H N -2.356 116.549 119.070 -0.275 0.000 2.561 386 H HA -0.079 4.477 4.556 -0.001 0.000 0.278 386 H C 2.266 177.320 175.328 -0.456 0.000 1.014 386 H CA 0.506 56.287 56.048 -0.445 0.000 1.211 386 H CB 0.260 29.671 29.762 -0.585 0.000 1.365 386 H HN 0.298 nan 8.280 nan 0.000 0.594 387 V N 0.569 120.358 119.914 -0.209 0.000 2.469 387 V HA -0.280 3.839 4.120 -0.001 0.000 0.251 387 V C 1.637 177.599 176.094 -0.220 0.000 1.064 387 V CA 1.645 63.820 62.300 -0.208 0.000 1.066 387 V CB -0.579 31.058 31.823 -0.310 0.000 0.667 387 V HN 0.300 nan 8.190 nan 0.000 0.461 388 F N 0.174 120.101 119.950 -0.040 0.000 2.216 388 F HA -0.138 4.388 4.527 -0.001 0.000 0.300 388 F C 2.583 178.361 175.800 -0.037 0.000 1.085 388 F CA 1.745 59.736 58.000 -0.016 0.000 1.326 388 F CB -0.550 38.438 39.000 -0.020 0.000 1.027 388 F HN 0.256 nan 8.300 nan 0.000 0.497 389 Q N -1.446 118.370 119.800 0.026 0.000 2.204 389 Q HA -0.089 4.250 4.340 -0.001 0.000 0.198 389 Q C 1.982 178.008 176.000 0.043 0.000 0.946 389 Q CA 0.860 56.643 55.803 -0.034 0.000 0.859 389 Q CB -0.524 28.094 28.738 -0.199 0.000 0.946 389 Q HN 0.403 nan 8.270 nan 0.000 0.474 390 Y N 1.126 121.424 120.300 -0.002 0.000 2.421 390 Y HA -0.121 4.428 4.550 -0.001 0.000 0.292 390 Y C 2.470 178.357 175.900 -0.022 0.000 1.136 390 Y CA 0.382 58.466 58.100 -0.026 0.000 1.255 390 Y CB -0.982 37.452 38.460 -0.043 0.000 0.991 390 Y HN 0.008 nan 8.280 nan 0.000 0.552 391 V N -2.505 117.484 119.914 0.125 0.000 2.759 391 V HA -0.169 3.950 4.120 -0.001 0.000 0.256 391 V C 1.639 177.750 176.094 0.028 0.000 1.080 391 V CA 1.957 64.285 62.300 0.047 0.000 1.101 391 V CB -0.326 31.497 31.823 -0.001 0.000 0.698 391 V HN 0.194 nan 8.190 nan 0.000 0.477 392 D N 1.564 121.998 120.400 0.057 0.000 2.137 392 D HA -0.079 4.560 4.640 -0.001 0.000 0.202 392 D C 2.371 178.699 176.300 0.047 0.000 0.970 392 D CA 2.300 56.325 54.000 0.042 0.000 0.837 392 D CB -0.001 40.833 40.800 0.057 0.000 0.981 392 D HN 0.755 nan 8.370 nan 0.000 0.475 393 T N -2.908 111.690 114.554 0.074 0.000 2.978 393 T HA 0.432 4.781 4.350 -0.001 0.000 0.248 393 T C 1.094 175.822 174.700 0.046 0.000 1.018 393 T CA 0.534 62.674 62.100 0.066 0.000 1.026 393 T CB 1.296 70.215 68.868 0.084 0.000 1.032 393 T HN 0.309 nan 8.240 nan 0.000 0.485 394 G N 1.626 110.446 108.800 0.034 0.000 2.707 394 G HA2 0.010 3.969 3.960 -0.001 0.000 0.686 394 G HA3 0.010 3.969 3.960 -0.001 0.000 0.686 394 G C -0.360 174.419 174.900 -0.202 0.000 1.315 394 G CA -0.653 44.427 45.100 -0.033 0.000 0.832 394 G HN 0.843 nan 8.290 nan 0.000 0.573 395 T N 2.085 116.433 114.554 -0.344 0.000 2.831 395 T HA 0.454 4.804 4.350 -0.001 0.000 0.291 395 T C -1.313 172.978 174.700 -0.682 0.000 0.981 395 T CA 0.188 61.888 62.100 -0.666 0.000 1.174 395 T CB 1.034 69.596 68.868 -0.511 0.000 0.929 395 T HN 0.715 nan 8.240 nan 0.000 0.532 396 P HA 0.273 nan 4.420 nan 0.000 0.274 396 P C -0.382 176.532 177.300 -0.644 0.000 1.231 396 P CA -0.536 62.292 63.100 -0.453 0.000 0.790 396 P CB 0.809 32.383 31.700 -0.210 0.000 0.951 397 F N 0.188 120.100 119.950 -0.064 0.000 2.537 397 F HA 0.411 4.937 4.527 -0.001 0.000 0.275 397 F C 1.489 177.272 175.800 -0.029 0.000 0.947 397 F CA 0.916 58.891 58.000 -0.042 0.000 1.238 397 F CB -0.569 38.414 39.000 -0.027 0.000 1.071 397 F HN 0.426 nan 8.300 nan 0.000 0.749 398 K N 0.000 120.524 120.400 0.207 0.000 2.780 398 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 398 K CA 0.000 nan 56.287 nan 0.000 0.838 398 K CB 0.000 nan 32.500 nan 0.000 1.064 398 K HN 0.000 nan 8.250 nan 0.000 0.543