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 2gft_1_A 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 VAATSYTYTA EDGDGHGNTA PKNGQTLNNP VTVQGQANAV RDVIQAVSDV DATA SEQUENCE GEAGIGVFYW EPAWIPVGPA HRLEKNKALW ETYGSGWATS YAAEYDPEDA DATA SEQUENCE GKWFGGSAVD NQALFDFKGR PLPSLHVFQY VDTGTP 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 3.954 3.960 -0.010 0.000 0.244 11 G C 0.000 174.927 174.900 0.044 0.000 0.946 11 G CA 0.000 45.118 45.100 0.031 0.000 0.502 12 L N 2.515 123.754 121.223 0.028 0.000 2.426 12 L HA 0.601 4.934 4.340 -0.010 0.000 0.271 12 L C -0.255 176.629 176.870 0.023 0.000 1.169 12 L CA -0.775 54.065 54.840 0.000 0.000 0.836 12 L CB 0.477 42.558 42.059 0.036 0.000 1.112 12 L HN 0.449 nan 8.230 nan 0.000 0.465 13 Y N 3.299 123.592 120.300 -0.012 0.000 2.409 13 Y HA 0.798 5.342 4.550 -0.011 0.000 0.343 13 Y C -1.278 174.611 175.900 -0.019 0.000 0.973 13 Y CA -1.514 56.556 58.100 -0.050 0.000 1.064 13 Y CB 1.199 39.628 38.460 -0.051 0.000 1.207 13 Y HN 0.244 nan 8.280 nan 0.000 0.452 14 V N 3.913 123.893 119.914 0.110 0.000 2.623 14 V HA 0.277 4.391 4.120 -0.010 0.000 0.304 14 V C -0.587 175.571 176.094 0.107 0.000 1.054 14 V CA -1.040 61.313 62.300 0.089 0.000 0.882 14 V CB 1.672 33.555 31.823 0.100 0.000 1.002 14 V HN 0.911 nan 8.190 nan 0.000 0.424 15 E N 4.022 124.294 120.200 0.119 0.000 2.289 15 E HA 0.204 4.547 4.350 -0.010 0.000 0.278 15 E C 0.079 176.691 176.600 0.020 0.000 1.032 15 E CA -0.574 55.860 56.400 0.056 0.000 0.854 15 E CB 0.824 30.556 29.700 0.052 0.000 1.046 15 E HN 0.612 nan 8.360 nan 0.000 0.409 16 K N 3.344 123.745 120.400 0.001 0.000 2.530 16 K HA -0.030 4.284 4.320 -0.010 0.000 0.280 16 K C -0.808 175.778 176.600 -0.024 0.000 1.004 16 K CA -0.195 56.087 56.287 -0.009 0.000 1.071 16 K CB 0.474 32.964 32.500 -0.015 0.000 0.876 16 K HN 0.287 nan 8.250 nan 0.000 0.487 17 V N 5.176 125.065 119.914 -0.041 0.000 2.439 17 V HA -0.010 4.104 4.120 -0.010 0.000 0.271 17 V C 0.173 176.223 176.094 -0.073 0.000 1.040 17 V CA -0.266 61.990 62.300 -0.073 0.000 1.002 17 V CB 0.738 32.483 31.823 -0.129 0.000 1.000 17 V HN 0.898 nan 8.190 nan 0.000 0.477 18 S N 3.722 119.387 115.700 -0.059 0.000 2.528 18 S HA 0.538 5.002 4.470 -0.010 0.000 0.277 18 S C 1.151 175.719 174.600 -0.054 0.000 1.297 18 S CA 0.109 58.280 58.200 -0.048 0.000 1.052 18 S CB 1.113 64.293 63.200 -0.035 0.000 0.917 18 S HN 1.904 nan 8.310 nan 0.000 0.492 19 G N 1.008 109.781 108.800 -0.044 0.000 2.159 19 G HA2 -0.242 3.711 3.960 -0.010 0.000 0.256 19 G HA3 -0.242 3.711 3.960 -0.010 0.000 0.256 19 G C -0.113 174.755 174.900 -0.054 0.000 0.977 19 G CA 0.057 45.136 45.100 -0.036 0.000 0.652 19 G HN 0.990 nan 8.290 nan 0.000 0.531 20 L N 2.372 123.540 121.223 -0.092 0.000 2.534 20 L HA 0.414 4.747 4.340 -0.010 0.000 0.271 20 L C 1.458 178.294 176.870 -0.057 0.000 1.178 20 L CA -0.358 54.389 54.840 -0.155 0.000 0.907 20 L CB 0.157 42.087 42.059 -0.215 0.000 1.164 20 L HN 0.465 nan 8.230 nan 0.000 0.482 21 R N 3.965 124.468 120.500 0.004 0.000 2.643 21 R HA 0.098 4.432 4.340 -0.010 0.000 0.270 21 R C 0.423 176.787 176.300 0.106 0.000 1.061 21 R CA -0.220 55.930 56.100 0.084 0.000 1.107 21 R CB 0.360 30.751 30.300 0.152 0.000 0.999 21 R HN 0.619 nan 8.270 nan 0.000 0.460 22 K N 0.668 121.120 120.400 0.087 0.000 2.283 22 K HA -0.103 4.210 4.320 -0.010 0.000 0.202 22 K C 0.392 177.061 176.600 0.115 0.000 1.048 22 K CA 1.551 57.890 56.287 0.087 0.000 0.948 22 K CB 0.057 32.593 32.500 0.061 0.000 0.742 22 K HN 0.725 nan 8.250 nan 0.000 0.458 23 D N -0.151 120.327 120.400 0.129 0.000 2.395 23 D HA -0.048 4.586 4.640 -0.010 0.000 0.226 23 D C -0.007 176.390 176.300 0.162 0.000 1.146 23 D CA -0.522 53.553 54.000 0.125 0.000 0.830 23 D CB -0.642 40.214 40.800 0.092 0.000 0.958 23 D HN -0.072 nan 8.370 nan 0.000 0.501 24 F N 1.467 121.440 119.950 0.037 0.000 2.607 24 F HA 0.150 4.669 4.527 -0.013 0.000 0.374 24 F C 0.655 176.462 175.800 0.012 0.000 1.104 24 F CA -0.417 57.599 58.000 0.026 0.000 1.296 24 F CB 0.428 39.445 39.000 0.030 0.000 1.085 24 F HN -0.137 nan 8.300 nan 0.000 0.584 25 I N 6.563 126.848 120.570 -0.476 0.000 2.436 25 I HA 0.047 4.211 4.170 -0.010 0.000 0.289 25 I C -0.286 175.607 176.117 -0.373 0.000 1.083 25 I CA 0.192 61.248 61.300 -0.407 0.000 1.372 25 I CB 0.272 37.891 38.000 -0.636 0.000 1.408 25 I HN 0.466 nan 8.210 nan 0.000 0.516 26 K N 5.685 125.989 120.400 -0.159 0.000 2.419 26 K HA 0.457 4.771 4.320 -0.010 0.000 0.244 26 K C 0.084 176.460 176.600 -0.373 0.000 1.045 26 K CA -0.306 55.920 56.287 -0.103 0.000 1.004 26 K CB 1.471 34.021 32.500 0.083 0.000 1.376 26 K HN 0.740 nan 8.250 nan 0.000 0.460 27 G N 0.776 109.236 108.800 -0.567 0.000 2.471 27 G HA2 0.628 4.582 3.960 -0.010 0.000 0.332 27 G HA3 0.628 4.582 3.960 -0.010 0.000 0.332 27 G C -0.781 174.028 174.900 -0.152 0.000 1.176 27 G CA -0.681 44.034 45.100 -0.641 0.000 0.949 27 G HN 0.322 nan 8.290 nan 0.000 0.488 28 V N -1.464 118.495 119.914 0.075 0.000 2.760 28 V HA 0.637 4.750 4.120 -0.010 0.000 0.309 28 V C -1.393 174.860 176.094 0.265 0.000 1.077 28 V CA -1.190 61.229 62.300 0.198 0.000 0.910 28 V CB 2.169 34.007 31.823 0.025 0.000 1.008 28 V HN 0.593 nan 8.190 nan 0.000 0.424 29 D N 3.483 124.036 120.400 0.255 0.000 2.412 29 D HA 0.399 5.033 4.640 -0.010 0.000 0.224 29 D C 0.384 176.638 176.300 -0.077 0.000 1.093 29 D CA -0.089 53.978 54.000 0.111 0.000 0.850 29 D CB 1.803 42.709 40.800 0.177 0.000 1.046 29 D HN 0.912 nan 8.370 nan 0.000 0.507 30 V N 1.598 121.438 119.914 -0.123 0.000 2.887 30 V HA 0.223 4.336 4.120 -0.010 0.000 0.370 30 V C 1.326 177.255 176.094 -0.274 0.000 1.322 30 V CA -0.451 61.697 62.300 -0.253 0.000 1.267 30 V CB 0.083 31.683 31.823 -0.370 0.000 1.344 30 V HN 0.282 nan 8.190 nan 0.000 0.573 31 S N 2.068 117.601 115.700 -0.278 0.000 2.419 31 S HA -0.179 4.284 4.470 -0.010 0.000 0.235 31 S C 2.115 176.496 174.600 -0.365 0.000 1.019 31 S CA 2.001 60.026 58.200 -0.292 0.000 0.982 31 S CB -0.223 62.785 63.200 -0.320 0.000 0.789 31 S HN 1.035 nan 8.310 nan 0.000 0.490 32 S N 1.113 116.484 115.700 -0.549 0.000 2.515 32 S HA 0.035 4.499 4.470 -0.010 0.000 0.231 32 S C 1.620 175.990 174.600 -0.383 0.000 0.987 32 S CA 0.181 57.981 58.200 -0.666 0.000 0.936 32 S CB -0.484 61.825 63.200 -1.485 0.000 0.766 32 S HN 0.306 nan 8.310 nan 0.000 0.528 33 I N 2.564 122.951 120.570 -0.305 0.000 2.145 33 I HA -0.204 3.960 4.170 -0.010 0.000 0.244 33 I C 1.912 177.975 176.117 -0.089 0.000 1.075 33 I CA 1.214 62.390 61.300 -0.206 0.000 1.332 33 I CB -0.457 37.395 38.000 -0.247 0.000 1.033 33 I HN 0.240 nan 8.210 nan 0.000 0.410 34 I N 0.903 121.431 120.570 -0.070 0.000 2.099 34 I HA -0.273 3.891 4.170 -0.010 0.000 0.239 34 I C 2.705 178.816 176.117 -0.009 0.000 1.066 34 I CA 1.793 63.077 61.300 -0.028 0.000 1.324 34 I CB -2.267 35.719 38.000 -0.023 0.000 1.037 34 I HN 0.302 nan 8.210 nan 0.000 0.401 35 A N 0.711 123.532 122.820 0.002 0.000 1.978 35 A HA -0.155 4.159 4.320 -0.010 0.000 0.220 35 A C 2.450 180.073 177.584 0.065 0.000 1.170 35 A CA 1.382 53.464 52.037 0.075 0.000 0.636 35 A CB -0.780 18.294 19.000 0.123 0.000 0.810 35 A HN 0.431 nan 8.150 nan 0.000 0.448 36 L N -1.070 120.173 121.223 0.033 0.000 2.095 36 L HA -0.138 4.196 4.340 -0.010 0.000 0.204 36 L C 2.577 179.463 176.870 0.027 0.000 1.080 36 L CA 1.337 56.222 54.840 0.075 0.000 0.759 36 L CB -0.503 41.625 42.059 0.116 0.000 0.914 36 L HN 0.453 nan 8.230 nan 0.000 0.439 37 E N 0.101 120.311 120.200 0.017 0.000 2.110 37 E HA -0.243 4.101 4.350 -0.010 0.000 0.193 37 E C 1.976 178.512 176.600 -0.106 0.000 0.988 37 E CA 1.119 57.510 56.400 -0.015 0.000 0.804 37 E CB -0.040 29.663 29.700 0.006 0.000 0.745 37 E HN 0.507 nan 8.360 nan 0.000 0.458 38 E N 0.429 120.539 120.200 -0.150 0.000 2.204 38 E HA -0.092 4.252 4.350 -0.010 0.000 0.195 38 E C 1.670 177.799 176.600 -0.785 0.000 0.990 38 E CA 0.737 56.929 56.400 -0.346 0.000 0.821 38 E CB 0.089 29.663 29.700 -0.210 0.000 0.750 38 E HN 0.035 nan 8.360 nan 0.000 0.477 39 S N -0.612 114.785 115.700 -0.505 0.000 2.603 39 S HA 0.101 4.565 4.470 -0.010 0.000 0.220 39 S C 1.236 175.718 174.600 -0.197 0.000 0.967 39 S CA 0.523 58.489 58.200 -0.390 0.000 0.920 39 S CB 0.582 63.777 63.200 -0.007 0.000 0.773 39 S HN 0.507 nan 8.310 nan 0.000 0.529 40 G N 1.018 109.706 108.800 -0.186 0.000 2.136 40 G HA2 -0.243 3.711 3.960 -0.010 0.000 0.242 40 G HA3 -0.243 3.711 3.960 -0.010 0.000 0.242 40 G C 0.094 174.951 174.900 -0.073 0.000 0.989 40 G CA -0.039 44.998 45.100 -0.105 0.000 0.682 40 G HN 0.409 nan 8.290 nan 0.000 0.522 41 V N 0.765 120.637 119.914 -0.069 0.000 2.555 41 V HA 0.610 4.724 4.120 -0.010 0.000 0.286 41 V C 0.853 176.835 176.094 -0.186 0.000 1.044 41 V CA 0.427 62.659 62.300 -0.114 0.000 1.026 41 V CB 1.313 33.090 31.823 -0.075 0.000 0.981 41 V HN 1.209 nan 8.190 nan 0.000 0.480 42 A N 5.143 127.774 122.820 -0.315 0.000 2.355 42 A HA 0.911 5.225 4.320 -0.010 0.000 0.324 42 A C -1.119 176.042 177.584 -0.705 0.000 1.117 42 A CA -0.457 51.350 52.037 -0.383 0.000 0.785 42 A CB 0.973 19.777 19.000 -0.327 0.000 1.254 42 A HN 0.596 nan 8.150 nan 0.000 0.453 43 F N 0.088 119.785 119.950 -0.421 0.000 2.538 43 F HA 0.697 5.218 4.527 -0.010 0.000 0.325 43 F C -0.535 174.974 175.800 -0.486 0.000 1.066 43 F CA -0.158 57.637 58.000 -0.341 0.000 0.946 43 F CB 1.897 40.679 39.000 -0.364 0.000 1.199 43 F HN 0.537 nan 8.300 nan 0.000 0.473 44 Y N 0.252 120.699 120.300 0.244 0.000 2.602 44 Y HA 0.361 4.904 4.550 -0.010 0.000 0.342 44 Y C -0.055 175.968 175.900 0.204 0.000 1.029 44 Y CA -1.353 56.850 58.100 0.172 0.000 1.080 44 Y CB 1.248 39.776 38.460 0.113 0.000 1.284 44 Y HN 0.594 nan 8.280 nan 0.000 0.485 45 N N -0.360 118.508 118.700 0.279 0.000 2.405 45 N HA 0.087 4.821 4.740 -0.010 0.000 0.269 45 N C 0.335 175.923 175.510 0.129 0.000 1.249 45 N CA -0.466 52.687 53.050 0.171 0.000 0.974 45 N CB 0.244 38.796 38.487 0.110 0.000 1.204 45 N HN 0.802 nan 8.380 nan 0.000 0.565 46 E N -1.446 118.785 120.200 0.052 0.000 2.427 46 E HA -0.007 4.337 4.350 -0.010 0.000 0.196 46 E C 0.467 177.091 176.600 0.040 0.000 1.028 46 E CA 0.520 56.934 56.400 0.024 0.000 0.864 46 E CB -0.235 29.456 29.700 -0.016 0.000 0.813 46 E HN 0.472 nan 8.360 nan 0.000 0.514 47 S N 0.258 115.991 115.700 0.056 0.000 2.522 47 S HA 0.126 4.590 4.470 -0.010 0.000 0.227 47 S C 1.463 176.096 174.600 0.054 0.000 0.986 47 S CA 0.597 58.828 58.200 0.052 0.000 0.929 47 S CB 0.224 63.457 63.200 0.054 0.000 0.769 47 S HN 0.680 nan 8.310 nan 0.000 0.529 48 G N 1.171 110.016 108.800 0.076 0.000 2.141 48 G HA2 -0.222 3.731 3.960 -0.010 0.000 0.231 48 G HA3 -0.222 3.731 3.960 -0.010 0.000 0.231 48 G C -0.144 174.835 174.900 0.131 0.000 0.984 48 G CA -0.198 44.928 45.100 0.043 0.000 0.660 48 G HN 0.440 nan 8.290 nan 0.000 0.525 49 K N 0.336 120.868 120.400 0.220 0.000 2.156 49 K HA 0.496 4.809 4.320 -0.010 0.000 0.254 49 K C 0.473 177.271 176.600 0.330 0.000 0.950 49 K CA -0.826 55.617 56.287 0.261 0.000 0.849 49 K CB 1.263 33.844 32.500 0.136 0.000 1.100 49 K HN 0.088 nan 8.250 nan 0.000 0.434 50 K N 2.367 122.901 120.400 0.224 0.000 2.484 50 K HA -0.076 4.238 4.320 -0.010 0.000 0.280 50 K C -0.395 176.183 176.600 -0.036 0.000 1.013 50 K CA 0.851 57.073 56.287 -0.109 0.000 1.029 50 K CB 0.461 32.876 32.500 -0.141 0.000 0.902 50 K HN 0.444 nan 8.250 nan 0.000 0.481 51 Q N 2.207 121.968 119.800 -0.066 0.000 2.353 51 Q HA 0.060 4.394 4.340 -0.010 0.000 0.275 51 Q C -1.642 174.353 176.000 -0.008 0.000 1.029 51 Q CA -0.834 54.967 55.803 -0.002 0.000 0.848 51 Q CB 1.729 30.496 28.738 0.048 0.000 1.390 51 Q HN 0.534 nan 8.270 nan 0.000 0.401 52 D N 2.633 123.037 120.400 0.008 0.000 2.531 52 D HA -0.079 4.554 4.640 -0.010 0.000 0.239 52 D C 0.885 177.180 176.300 -0.007 0.000 1.144 52 D CA 0.553 54.568 54.000 0.024 0.000 0.869 52 D CB 0.678 41.514 40.800 0.060 0.000 1.160 52 D HN 0.703 nan 8.370 nan 0.000 0.484 53 I N 3.610 124.098 120.570 -0.137 0.000 2.335 53 I HA -0.285 3.879 4.170 -0.010 0.000 0.251 53 I C 1.455 177.379 176.117 -0.323 0.000 1.129 53 I CA 0.986 62.065 61.300 -0.367 0.000 1.402 53 I CB -0.005 37.447 38.000 -0.913 0.000 1.069 53 I HN 0.388 nan 8.210 nan 0.000 0.424 54 F N 1.090 120.953 119.950 -0.146 0.000 2.216 54 F HA -0.235 4.286 4.527 -0.011 0.000 0.300 54 F C 2.501 178.258 175.800 -0.072 0.000 1.085 54 F CA 1.628 59.562 58.000 -0.110 0.000 1.326 54 F CB -0.534 38.400 39.000 -0.110 0.000 1.027 54 F HN 0.002 nan 8.300 nan 0.000 0.497 55 K N 0.056 120.517 120.400 0.102 0.000 2.062 55 K HA -0.123 4.191 4.320 -0.010 0.000 0.205 55 K C 1.908 178.526 176.600 0.030 0.000 1.051 55 K CA 1.766 58.087 56.287 0.056 0.000 0.941 55 K CB -0.250 32.277 32.500 0.046 0.000 0.719 55 K HN 0.131 nan 8.250 nan 0.000 0.440 56 T N 1.917 116.490 114.554 0.031 0.000 2.821 56 T HA -0.103 4.241 4.350 -0.010 0.000 0.267 56 T C 1.631 176.337 174.700 0.010 0.000 1.046 56 T CA 0.748 62.876 62.100 0.046 0.000 1.139 56 T CB -0.062 68.890 68.868 0.141 0.000 0.871 56 T HN 0.040 nan 8.240 nan 0.000 0.454 57 L N 1.324 122.535 121.223 -0.020 0.000 2.017 57 L HA 0.011 4.345 4.340 -0.010 0.000 0.208 57 L C 2.454 179.276 176.870 -0.080 0.000 1.073 57 L CA 1.673 56.467 54.840 -0.076 0.000 0.745 57 L CB -1.154 40.816 42.059 -0.148 0.000 0.894 57 L HN 0.128 nan 8.230 nan 0.000 0.432 58 K N 0.474 120.852 120.400 -0.037 0.000 2.032 58 K HA -0.208 4.106 4.320 -0.010 0.000 0.209 58 K C 2.002 178.587 176.600 -0.026 0.000 1.048 58 K CA 1.720 57.990 56.287 -0.028 0.000 0.927 58 K CB -0.272 32.228 32.500 0.000 0.000 0.712 58 K HN 0.349 nan 8.250 nan 0.000 0.441 59 E N -0.841 119.350 120.200 -0.015 0.000 2.204 59 E HA -0.100 4.244 4.350 -0.010 0.000 0.195 59 E C 1.547 178.134 176.600 -0.021 0.000 0.990 59 E CA 0.966 57.360 56.400 -0.010 0.000 0.821 59 E CB -0.111 29.588 29.700 -0.002 0.000 0.750 59 E HN 0.456 nan 8.360 nan 0.000 0.477 60 A N -0.107 122.688 122.820 -0.042 0.000 2.206 60 A HA 0.206 4.520 4.320 -0.010 0.000 0.211 60 A C 1.690 179.282 177.584 0.013 0.000 1.158 60 A CA 0.882 52.894 52.037 -0.041 0.000 0.761 60 A CB -0.246 18.721 19.000 -0.056 0.000 0.801 60 A HN 0.336 nan 8.150 nan 0.000 0.473 61 G N -1.598 107.192 108.800 -0.018 0.000 2.141 61 G HA2 -0.179 3.775 3.960 -0.010 0.000 0.231 61 G HA3 -0.179 3.775 3.960 -0.010 0.000 0.231 61 G C 0.146 175.000 174.900 -0.076 0.000 0.984 61 G CA -0.019 45.081 45.100 0.000 0.000 0.660 61 G HN 0.747 nan 8.290 nan 0.000 0.525 62 V N 1.219 120.999 119.914 -0.223 0.000 2.655 62 V HA 0.332 4.446 4.120 -0.010 0.000 0.300 62 V C 1.156 177.157 176.094 -0.154 0.000 1.044 62 V CA 0.979 63.067 62.300 -0.353 0.000 1.095 62 V CB 1.233 32.793 31.823 -0.438 0.000 0.952 62 V HN 0.688 nan 8.190 nan 0.000 0.485 63 N N 1.676 120.310 118.700 -0.110 0.000 2.197 63 N HA 0.200 4.934 4.740 -0.010 0.000 0.228 63 N C -0.811 174.685 175.510 -0.022 0.000 1.212 63 N CA -0.267 52.760 53.050 -0.038 0.000 0.883 63 N CB 0.397 38.892 38.487 0.012 0.000 1.107 63 N HN 0.555 nan 8.380 nan 0.000 0.519 64 Y N -0.604 119.619 120.300 -0.130 0.000 2.474 64 Y HA 0.492 5.035 4.550 -0.010 0.000 0.326 64 Y C -1.521 174.389 175.900 0.018 0.000 1.160 64 Y CA -0.992 57.071 58.100 -0.061 0.000 1.056 64 Y CB 1.956 40.309 38.460 -0.179 0.000 1.330 64 Y HN -0.180 nan 8.280 nan 0.000 0.447 65 V N 4.916 125.038 119.914 0.348 0.000 2.604 65 V HA 0.596 4.709 4.120 -0.010 0.000 0.305 65 V C -0.676 175.636 176.094 0.363 0.000 1.043 65 V CA -0.949 61.534 62.300 0.305 0.000 0.888 65 V CB 2.049 34.013 31.823 0.234 0.000 0.995 65 V HN 0.672 nan 8.190 nan 0.000 0.429 66 R N 2.700 123.379 120.500 0.298 0.000 2.514 66 R HA 0.823 5.157 4.340 -0.010 0.000 0.301 66 R C -1.754 174.553 176.300 0.011 0.000 0.962 66 R CA -0.408 55.748 56.100 0.093 0.000 0.882 66 R CB 1.971 32.229 30.300 -0.071 0.000 1.143 66 R HN 0.531 nan 8.270 nan 0.000 0.452 67 V N 5.703 125.567 119.914 -0.083 0.000 2.577 67 V HA 0.437 4.551 4.120 -0.010 0.000 0.303 67 V C -0.771 175.167 176.094 -0.260 0.000 1.042 67 V CA -0.945 61.259 62.300 -0.160 0.000 0.872 67 V CB 1.672 33.395 31.823 -0.167 0.000 0.998 67 V HN 0.899 nan 8.190 nan 0.000 0.423 68 R N 6.429 126.736 120.500 -0.323 0.000 2.438 68 R HA 0.619 4.953 4.340 -0.010 0.000 0.287 68 R C -1.049 174.796 176.300 -0.758 0.000 1.077 68 R CA -0.320 55.458 56.100 -0.536 0.000 1.034 68 R CB 0.704 30.564 30.300 -0.732 0.000 0.993 68 R HN 0.632 nan 8.270 nan 0.000 0.459 69 I N 2.957 123.098 120.570 -0.714 0.000 2.411 69 I HA 0.311 4.475 4.170 -0.010 0.000 0.284 69 I C -0.526 175.362 176.117 -0.382 0.000 1.012 69 I CA -0.778 60.200 61.300 -0.537 0.000 1.119 69 I CB 1.104 38.802 38.000 -0.503 0.000 1.261 69 I HN 0.438 nan 8.210 nan 0.000 0.448 70 W N 5.102 126.286 121.300 -0.195 0.000 2.438 70 W HA 0.372 5.026 4.660 -0.010 0.000 0.324 70 W C 1.137 177.591 176.519 -0.108 0.000 1.119 70 W CA -0.784 56.465 57.345 -0.159 0.000 1.221 70 W CB 0.628 29.963 29.460 -0.208 0.000 1.253 70 W HN 0.591 nan 8.180 nan 0.000 0.555 71 N N 1.075 119.790 118.700 0.025 0.000 2.025 71 N HA -0.201 4.533 4.740 -0.010 0.000 0.194 71 N C -0.265 175.187 175.510 -0.097 0.000 1.044 71 N CA 1.641 54.561 53.050 -0.216 0.000 0.851 71 N CB 0.114 38.219 38.487 -0.638 0.000 1.036 71 N HN 0.341 nan 8.380 nan 0.000 0.422 72 D N -0.529 119.778 120.400 -0.153 0.000 2.586 72 D HA 0.161 4.794 4.640 -0.010 0.000 0.254 72 D C -2.581 173.504 176.300 -0.359 0.000 1.248 72 D CA -1.570 52.353 54.000 -0.128 0.000 0.843 72 D CB 1.008 41.720 40.800 -0.147 0.000 1.332 72 D HN 0.020 nan 8.370 nan 0.000 0.523 73 P HA 0.125 nan 4.420 nan 0.000 0.237 73 P C -1.099 175.172 177.300 -1.715 0.000 1.723 73 P CA 0.045 62.557 63.100 -0.980 0.000 0.882 73 P CB -0.743 30.667 31.700 -0.482 0.000 1.810 74 Y N -0.339 119.188 120.300 -1.289 0.000 2.534 74 Y HA 0.256 4.800 4.550 -0.010 0.000 0.345 74 Y C 0.741 176.168 175.900 -0.788 0.000 1.031 74 Y CA -1.192 56.357 58.100 -0.918 0.000 1.022 74 Y CB 1.177 39.356 38.460 -0.469 0.000 1.292 74 Y HN -0.092 nan 8.280 nan 0.000 0.459 75 D N 0.742 120.989 120.400 -0.255 0.000 2.393 75 D HA 0.218 4.852 4.640 -0.010 0.000 0.246 75 D C 1.250 177.504 176.300 -0.076 0.000 1.275 75 D CA 0.116 54.092 54.000 -0.039 0.000 0.979 75 D CB 0.533 41.368 40.800 0.059 0.000 1.101 75 D HN 0.622 nan 8.370 nan 0.000 0.505 76 A N 0.225 123.021 122.820 -0.039 0.000 1.986 76 A HA -0.267 4.047 4.320 -0.010 0.000 0.220 76 A C 1.663 179.198 177.584 -0.081 0.000 1.171 76 A CA 1.862 53.869 52.037 -0.051 0.000 0.640 76 A CB -1.031 17.954 19.000 -0.024 0.000 0.811 76 A HN 0.658 nan 8.150 nan 0.000 0.451 77 N N -1.094 117.547 118.700 -0.099 0.000 2.398 77 N HA 0.316 5.050 4.740 -0.010 0.000 0.188 77 N C 0.962 176.374 175.510 -0.164 0.000 1.122 77 N CA 0.931 53.907 53.050 -0.123 0.000 0.866 77 N CB 0.272 38.684 38.487 -0.124 0.000 0.970 77 N HN 0.630 nan 8.380 nan 0.000 0.462 78 G N 0.319 109.016 108.800 -0.172 0.000 2.147 78 G HA2 -0.281 3.673 3.960 -0.010 0.000 0.244 78 G HA3 -0.281 3.673 3.960 -0.010 0.000 0.244 78 G C -0.601 174.213 174.900 -0.143 0.000 1.005 78 G CA -0.459 44.514 45.100 -0.211 0.000 0.713 78 G HN 0.305 nan 8.290 nan 0.000 0.515 79 N N 1.283 119.839 118.700 -0.240 0.000 2.411 79 N HA 0.427 5.161 4.740 -0.010 0.000 0.259 79 N C 1.008 176.400 175.510 -0.196 0.000 1.103 79 N CA 0.674 53.474 53.050 -0.417 0.000 0.954 79 N CB 1.224 38.986 38.487 -1.210 0.000 1.085 79 N HN 0.497 nan 8.380 nan 0.000 0.485 80 G N 1.306 110.087 108.800 -0.031 0.000 2.414 80 G HA2 -0.091 3.862 3.960 -0.010 0.000 0.236 80 G HA3 -0.091 3.862 3.960 -0.010 0.000 0.236 80 G C 0.394 175.231 174.900 -0.105 0.000 1.293 80 G CA -0.114 44.874 45.100 -0.187 0.000 0.869 80 G HN 0.540 nan 8.290 nan 0.000 0.556 81 Y N 1.547 121.561 120.300 -0.478 0.000 2.561 81 Y HA 0.188 4.732 4.550 -0.011 0.000 0.291 81 Y C 2.059 177.689 175.900 -0.450 0.000 1.141 81 Y CA 0.176 57.856 58.100 -0.699 0.000 1.303 81 Y CB -0.680 36.876 38.460 -1.508 0.000 1.015 81 Y HN 1.043 nan 8.280 nan 0.000 0.547 82 G N -0.680 108.132 108.800 0.021 0.000 2.568 82 G HA2 0.081 4.035 3.960 -0.010 0.000 0.222 82 G HA3 0.081 4.035 3.960 -0.010 0.000 0.222 82 G C 0.746 175.951 174.900 0.509 0.000 1.321 82 G CA -0.033 45.219 45.100 0.253 0.000 0.893 82 G HN 1.028 nan 8.290 nan 0.000 0.569 83 G N -1.344 107.873 108.800 0.696 0.000 2.179 83 G HA2 0.370 4.324 3.960 -0.010 0.000 0.257 83 G HA3 0.370 4.324 3.960 -0.010 0.000 0.257 83 G C 1.828 177.090 174.900 0.604 0.000 1.010 83 G CA 1.031 46.728 45.100 0.995 0.000 0.736 83 G HN 3.112 nan 8.290 nan 0.000 0.513 84 G N -0.541 108.479 108.800 0.367 0.000 2.175 84 G HA2 -0.147 3.807 3.960 -0.010 0.000 0.244 84 G HA3 -0.147 3.807 3.960 -0.010 0.000 0.244 84 G C 0.540 175.502 174.900 0.104 0.000 0.982 84 G CA 0.449 45.598 45.100 0.082 0.000 0.641 84 G HN 1.836 nan 8.290 nan 0.000 0.527 85 N N -0.238 118.590 118.700 0.213 0.000 2.716 85 N HA -0.177 4.557 4.740 -0.010 0.000 0.250 85 N C -0.141 175.388 175.510 0.032 0.000 1.033 85 N CA 1.466 54.546 53.050 0.049 0.000 0.727 85 N CB -1.728 36.749 38.487 -0.018 0.000 0.950 85 N HN 0.854 nan 8.380 nan 0.000 0.541 86 N N 1.528 120.271 118.700 0.072 0.000 2.421 86 N HA 0.107 4.840 4.740 -0.010 0.000 0.260 86 N C -0.193 175.229 175.510 -0.146 0.000 1.173 86 N CA -0.265 52.653 53.050 -0.220 0.000 0.960 86 N CB 0.540 38.605 38.487 -0.703 0.000 1.273 86 N HN 0.320 nan 8.380 nan 0.000 0.497 87 D N 0.515 120.890 120.400 -0.043 0.000 2.621 87 D HA 0.117 4.751 4.640 -0.010 0.000 0.255 87 D C 0.958 177.247 176.300 -0.018 0.000 1.122 87 D CA -0.803 53.217 54.000 0.034 0.000 1.096 87 D CB 0.291 41.192 40.800 0.169 0.000 1.282 87 D HN 0.057 nan 8.370 nan 0.000 0.619 88 L N -0.243 121.005 121.223 0.042 0.000 2.043 88 L HA -0.144 4.190 4.340 -0.010 0.000 0.212 88 L C 1.895 178.746 176.870 -0.032 0.000 1.075 88 L CA 1.945 56.783 54.840 -0.003 0.000 0.752 88 L CB -0.859 41.230 42.059 0.049 0.000 0.891 88 L HN 0.595 nan 8.230 nan 0.000 0.432 89 E N 0.134 120.332 120.200 -0.004 0.000 2.077 89 E HA -0.255 4.089 4.350 -0.010 0.000 0.193 89 E C 2.127 178.703 176.600 -0.039 0.000 0.989 89 E CA 1.550 57.939 56.400 -0.018 0.000 0.800 89 E CB -0.023 29.676 29.700 -0.002 0.000 0.746 89 E HN 0.596 nan 8.360 nan 0.000 0.452 90 K N -0.102 120.275 120.400 -0.039 0.000 2.103 90 K HA -0.012 4.301 4.320 -0.010 0.000 0.204 90 K C 2.184 178.722 176.600 -0.104 0.000 1.052 90 K CA 0.824 57.073 56.287 -0.064 0.000 0.945 90 K CB -0.104 32.359 32.500 -0.060 0.000 0.722 90 K HN 0.079 nan 8.250 nan 0.000 0.443 91 A N 1.570 124.313 122.820 -0.129 0.000 1.940 91 A HA -0.166 4.148 4.320 -0.010 0.000 0.219 91 A C 2.080 179.582 177.584 -0.137 0.000 1.176 91 A CA 1.337 53.278 52.037 -0.160 0.000 0.631 91 A CB -0.542 18.331 19.000 -0.212 0.000 0.814 91 A HN 0.170 nan 8.150 nan 0.000 0.446 92 I N -0.952 119.551 120.570 -0.112 0.000 2.233 92 I HA -0.274 3.889 4.170 -0.010 0.000 0.243 92 I C 2.802 178.845 176.117 -0.123 0.000 1.093 92 I CA 1.281 62.518 61.300 -0.106 0.000 1.380 92 I CB -0.470 37.482 38.000 -0.079 0.000 1.067 92 I HN 0.415 nan 8.210 nan 0.000 0.413 93 Q N 0.638 120.370 119.800 -0.113 0.000 2.062 93 Q HA -0.254 4.080 4.340 -0.010 0.000 0.209 93 Q C 2.370 178.249 176.000 -0.201 0.000 0.996 93 Q CA 1.980 57.705 55.803 -0.130 0.000 0.859 93 Q CB -0.241 28.441 28.738 -0.092 0.000 0.920 93 Q HN 0.536 nan 8.270 nan 0.000 0.415 94 I N -0.109 120.351 120.570 -0.184 0.000 2.252 94 I HA -0.188 3.976 4.170 -0.010 0.000 0.245 94 I C 2.377 178.299 176.117 -0.325 0.000 1.102 94 I CA 1.078 62.236 61.300 -0.237 0.000 1.385 94 I CB -0.622 37.342 38.000 -0.060 0.000 1.064 94 I HN 0.283 nan 8.210 nan 0.000 0.414 95 G N 0.849 109.522 108.800 -0.212 0.000 2.446 95 G HA2 -0.256 3.698 3.960 -0.010 0.000 0.217 95 G HA3 -0.256 3.698 3.960 -0.010 0.000 0.217 95 G C 1.736 176.500 174.900 -0.227 0.000 1.168 95 G CA 0.737 45.723 45.100 -0.190 0.000 0.771 95 G HN 0.300 nan 8.290 nan 0.000 0.551 96 K N -0.021 120.243 120.400 -0.227 0.000 2.032 96 K HA -0.061 4.253 4.320 -0.010 0.000 0.209 96 K C 2.782 179.211 176.600 -0.284 0.000 1.048 96 K CA 1.138 57.299 56.287 -0.211 0.000 0.927 96 K CB -0.175 32.221 32.500 -0.173 0.000 0.712 96 K HN 0.159 nan 8.250 nan 0.000 0.441 97 R N 0.283 120.514 120.500 -0.447 0.000 2.081 97 R HA -0.117 4.217 4.340 -0.010 0.000 0.235 97 R C 2.378 178.304 176.300 -0.622 0.000 1.131 97 R CA 1.340 57.056 56.100 -0.640 0.000 0.960 97 R CB -0.353 29.285 30.300 -1.103 0.000 0.856 97 R HN 0.210 nan 8.270 nan 0.000 0.436 98 A N 0.192 122.648 122.820 -0.607 0.000 1.877 98 A HA -0.159 4.154 4.320 -0.010 0.000 0.216 98 A C 2.175 179.659 177.584 -0.167 0.000 1.186 98 A CA 1.974 53.858 52.037 -0.255 0.000 0.620 98 A CB -0.850 18.071 19.000 -0.132 0.000 0.822 98 A HN 0.275 nan 8.150 nan 0.000 0.443 99 T N 0.265 114.710 114.554 -0.181 0.000 2.708 99 T HA -0.010 4.334 4.350 -0.010 0.000 0.266 99 T C 2.196 176.826 174.700 -0.117 0.000 1.037 99 T CA 1.565 63.583 62.100 -0.136 0.000 1.146 99 T CB -0.475 68.317 68.868 -0.126 0.000 0.865 99 T HN 0.598 nan 8.240 nan 0.000 0.435 100 A N 1.937 124.677 122.820 -0.134 0.000 2.076 100 A HA -0.091 4.223 4.320 -0.010 0.000 0.220 100 A C 1.895 179.433 177.584 -0.076 0.000 1.160 100 A CA 1.187 53.162 52.037 -0.104 0.000 0.653 100 A CB -0.341 18.588 19.000 -0.119 0.000 0.801 100 A HN 0.444 nan 8.150 nan 0.000 0.455 101 N N -0.811 117.844 118.700 -0.075 0.000 2.279 101 N HA 0.203 4.937 4.740 -0.010 0.000 0.226 101 N C 0.821 176.311 175.510 -0.032 0.000 1.126 101 N CA 0.726 53.759 53.050 -0.030 0.000 0.846 101 N CB 0.506 39.008 38.487 0.025 0.000 1.050 101 N HN 0.559 nan 8.380 nan 0.000 0.502 102 G N 1.511 110.279 108.800 -0.055 0.000 2.198 102 G HA2 -0.286 3.668 3.960 -0.010 0.000 0.260 102 G HA3 -0.286 3.668 3.960 -0.010 0.000 0.260 102 G C -0.019 174.834 174.900 -0.079 0.000 1.025 102 G CA 0.199 45.263 45.100 -0.060 0.000 0.769 102 G HN 0.260 nan 8.290 nan 0.000 0.507 103 M N -0.274 119.270 119.600 -0.094 0.000 2.311 103 M HA 0.415 4.889 4.480 -0.010 0.000 0.325 103 M C 0.511 176.679 176.300 -0.220 0.000 1.061 103 M CA -0.696 54.525 55.300 -0.131 0.000 0.957 103 M CB 1.922 34.492 32.600 -0.050 0.000 1.646 103 M HN 0.058 nan 8.290 nan 0.000 0.434 104 K N 1.488 121.628 120.400 -0.432 0.000 2.180 104 K HA 0.424 4.738 4.320 -0.010 0.000 0.251 104 K C -0.974 175.359 176.600 -0.444 0.000 1.014 104 K CA -0.442 55.489 56.287 -0.594 0.000 0.913 104 K CB 0.741 32.596 32.500 -1.076 0.000 1.008 104 K HN 0.414 nan 8.250 nan 0.000 0.490 105 L N 2.325 123.425 121.223 -0.205 0.000 2.329 105 L HA 0.365 4.699 4.340 -0.010 0.000 0.279 105 L C -1.209 175.792 176.870 0.217 0.000 1.014 105 L CA -0.350 54.506 54.840 0.027 0.000 0.814 105 L CB 1.265 43.307 42.059 -0.027 0.000 1.257 105 L HN 0.477 nan 8.230 nan 0.000 0.424 106 L N 5.227 126.620 121.223 0.283 0.000 2.276 106 L HA 0.653 4.987 4.340 -0.010 0.000 0.286 106 L C -0.333 176.513 176.870 -0.039 0.000 1.024 106 L CA -0.598 54.320 54.840 0.130 0.000 0.826 106 L CB 1.261 43.281 42.059 -0.064 0.000 1.211 106 L HN 0.850 nan 8.230 nan 0.000 0.422 107 A N 3.440 126.221 122.820 -0.064 0.000 2.302 107 A HA 0.228 4.542 4.320 -0.010 0.000 0.295 107 A C -0.367 177.045 177.584 -0.285 0.000 1.235 107 A CA -0.440 51.453 52.037 -0.240 0.000 0.876 107 A CB 0.216 19.063 19.000 -0.255 0.000 1.133 107 A HN 0.722 nan 8.150 nan 0.000 0.533 108 D N 2.956 123.146 120.400 -0.350 0.000 2.493 108 D HA 0.381 5.015 4.640 -0.010 0.000 0.235 108 D C -1.083 175.081 176.300 -0.227 0.000 1.117 108 D CA -0.321 53.561 54.000 -0.197 0.000 0.930 108 D CB -0.386 40.359 40.800 -0.092 0.000 1.010 108 D HN 0.258 nan 8.370 nan 0.000 0.514 109 F N 2.350 122.221 119.950 -0.132 0.000 2.466 109 F HA 0.169 4.689 4.527 -0.011 0.000 0.363 109 F C 1.913 177.555 175.800 -0.262 0.000 1.109 109 F CA -0.089 57.709 58.000 -0.337 0.000 1.161 109 F CB 0.716 39.227 39.000 -0.815 0.000 1.117 109 F HN 0.478 nan 8.300 nan 0.000 0.539 110 H N 3.014 122.031 119.070 -0.088 0.000 2.529 110 H HA -0.080 4.470 4.556 -0.010 0.000 0.277 110 H C 0.148 175.610 175.328 0.222 0.000 0.999 110 H CA 0.314 56.432 56.048 0.117 0.000 1.256 110 H CB 0.072 30.006 29.762 0.288 0.000 1.402 110 H HN 0.618 nan 8.280 nan 0.000 0.566 111 Y N 0.874 121.422 120.300 0.412 0.000 3.225 111 Y HA -0.254 4.289 4.550 -0.011 0.000 0.211 111 Y C 0.407 176.372 175.900 0.108 0.000 1.223 111 Y CA 0.718 58.957 58.100 0.231 0.000 1.284 111 Y CB -2.003 36.660 38.460 0.338 0.000 1.367 111 Y HN 0.056 nan 8.280 nan 0.000 0.566 112 S N -1.351 114.495 115.700 0.244 0.000 2.596 112 S HA 0.527 4.990 4.470 -0.010 0.000 0.270 112 S C 0.308 174.991 174.600 0.138 0.000 1.155 112 S CA -0.682 57.658 58.200 0.233 0.000 0.827 112 S CB 1.402 64.833 63.200 0.384 0.000 1.130 112 S HN 0.098 nan 8.310 nan 0.000 0.467 113 D N 0.580 120.971 120.400 -0.014 0.000 2.349 113 D HA 0.310 4.943 4.640 -0.010 0.000 0.215 113 D C -0.245 175.807 176.300 -0.414 0.000 1.016 113 D CA 0.813 54.615 54.000 -0.329 0.000 0.870 113 D CB 0.076 40.410 40.800 -0.776 0.000 0.917 113 D HN 0.261 nan 8.370 nan 0.000 0.524 114 F N -1.190 118.413 119.950 -0.579 0.000 3.016 114 F HA 0.306 4.827 4.527 -0.010 0.000 0.324 114 F C -1.285 174.203 175.800 -0.518 0.000 1.196 114 F CA -2.165 55.143 58.000 -1.154 0.000 0.929 114 F CB 0.161 38.888 39.000 -0.455 0.000 1.440 114 F HN -0.230 nan 8.300 nan 0.000 0.505 115 W N 2.638 123.608 121.300 -0.550 0.000 2.549 115 W HA 0.333 4.987 4.660 -0.011 0.000 0.343 115 W C 0.096 176.830 176.519 0.358 0.000 1.278 115 W CA 0.340 57.805 57.345 0.200 0.000 1.277 115 W CB -0.555 28.887 29.460 -0.030 0.000 1.249 115 W HN 0.539 nan 8.180 nan 0.000 0.572 116 A N 4.527 127.829 122.820 0.803 0.000 2.252 116 A HA 0.534 4.848 4.320 -0.010 0.000 0.309 116 A C -0.287 177.400 177.584 0.171 0.000 1.285 116 A CA -0.528 51.719 52.037 0.350 0.000 0.900 116 A CB 0.196 19.316 19.000 0.202 0.000 1.157 116 A HN 0.607 nan 8.150 nan 0.000 0.536 117 D N 1.934 122.409 120.400 0.124 0.000 2.904 117 D HA 0.508 5.141 4.640 -0.010 0.000 0.290 117 D C -2.595 173.711 176.300 0.010 0.000 1.180 117 D CA -1.254 52.763 54.000 0.030 0.000 1.065 117 D CB -0.085 40.717 40.800 0.002 0.000 1.386 117 D HN 0.077 nan 8.370 nan 0.000 0.599 118 P HA 0.067 nan 4.420 nan 0.000 0.222 118 P C 0.850 178.156 177.300 0.010 0.000 1.147 118 P CA 1.969 65.078 63.100 0.015 0.000 0.790 118 P CB -0.006 31.702 31.700 0.013 0.000 0.780 119 A N -0.846 121.968 122.820 -0.009 0.000 1.997 119 A HA 0.073 4.386 4.320 -0.010 0.000 0.212 119 A C 0.963 178.561 177.584 0.024 0.000 1.178 119 A CA 0.739 52.773 52.037 -0.005 0.000 0.698 119 A CB -0.194 18.786 19.000 -0.033 0.000 0.842 119 A HN 0.113 nan 8.150 nan 0.000 0.458 120 K N 1.148 121.579 120.400 0.052 0.000 2.425 120 K HA 0.446 4.760 4.320 -0.010 0.000 0.259 120 K C -1.232 175.437 176.600 0.115 0.000 0.978 120 K CA -0.303 56.036 56.287 0.088 0.000 0.883 120 K CB 1.350 33.933 32.500 0.138 0.000 1.110 120 K HN 0.078 nan 8.250 nan 0.000 0.436 121 Q N 2.685 122.540 119.800 0.092 0.000 2.903 121 Q HA 0.104 4.437 4.340 -0.010 0.000 0.342 121 Q C -1.068 174.996 176.000 0.106 0.000 0.808 121 Q CA -0.443 55.426 55.803 0.111 0.000 1.004 121 Q CB 1.242 30.021 28.738 0.068 0.000 1.470 121 Q HN 0.399 nan 8.270 nan 0.000 0.387 122 K N 0.685 121.153 120.400 0.114 0.000 2.205 122 K HA 0.531 4.845 4.320 -0.010 0.000 0.279 122 K C -0.148 176.549 176.600 0.161 0.000 1.027 122 K CA -0.134 56.188 56.287 0.058 0.000 0.932 122 K CB 0.951 33.365 32.500 -0.143 0.000 1.032 122 K HN 0.285 nan 8.250 nan 0.000 0.466 123 A N 5.734 128.643 122.820 0.149 0.000 2.531 123 A HA 0.214 4.528 4.320 -0.010 0.000 0.236 123 A C -2.158 175.541 177.584 0.192 0.000 1.062 123 A CA -0.866 51.294 52.037 0.205 0.000 0.760 123 A CB -0.602 18.538 19.000 0.233 0.000 0.995 123 A HN 0.686 nan 8.150 nan 0.000 0.501 124 P HA 0.037 nan 4.420 nan 0.000 0.267 124 P C 0.521 177.806 177.300 -0.025 0.000 1.200 124 P CA -0.033 62.947 63.100 -0.201 0.000 0.772 124 P CB 0.459 31.624 31.700 -0.893 0.000 0.855 125 K N 2.207 122.631 120.400 0.040 0.000 2.089 125 K HA -0.232 4.082 4.320 -0.010 0.000 0.210 125 K C 1.880 178.519 176.600 0.065 0.000 1.048 125 K CA 2.127 58.474 56.287 0.100 0.000 0.926 125 K CB -0.649 31.892 32.500 0.067 0.000 0.714 125 K HN 0.480 nan 8.250 nan 0.000 0.448 126 A N 0.200 123.012 122.820 -0.012 0.000 2.125 126 A HA -0.138 4.176 4.320 -0.010 0.000 0.219 126 A C 0.997 178.787 177.584 0.343 0.000 1.156 126 A CA 0.976 53.075 52.037 0.103 0.000 0.671 126 A CB -0.427 18.611 19.000 0.063 0.000 0.794 126 A HN 0.408 nan 8.150 nan 0.000 0.459 127 W N -1.380 119.944 121.300 0.040 0.000 3.127 127 W HA 0.512 5.165 4.660 -0.011 0.000 0.344 127 W C 2.076 178.624 176.519 0.047 0.000 1.151 127 W CA -0.775 56.590 57.345 0.034 0.000 1.765 127 W CB -1.022 28.455 29.460 0.028 0.000 1.085 127 W HN 0.365 nan 8.180 nan 0.000 0.596 128 A N 1.290 124.258 122.820 0.246 0.000 1.940 128 A HA -0.232 4.081 4.320 -0.010 0.000 0.219 128 A C 1.484 179.147 177.584 0.131 0.000 1.176 128 A CA 1.964 54.102 52.037 0.168 0.000 0.631 128 A CB -0.762 18.316 19.000 0.130 0.000 0.814 128 A HN 0.390 nan 8.150 nan 0.000 0.446 129 N N -0.977 117.795 118.700 0.120 0.000 2.234 129 N HA 0.338 5.072 4.740 -0.010 0.000 0.227 129 N C -0.717 174.837 175.510 0.073 0.000 1.151 129 N CA -0.260 52.841 53.050 0.085 0.000 0.865 129 N CB 0.448 38.976 38.487 0.068 0.000 1.066 129 N HN 0.349 nan 8.380 nan 0.000 0.515 130 L N 1.603 122.876 121.223 0.083 0.000 2.349 130 L HA 0.245 4.579 4.340 -0.010 0.000 0.275 130 L C 0.455 177.347 176.870 0.038 0.000 1.115 130 L CA -0.917 53.945 54.840 0.036 0.000 0.820 130 L CB 0.331 42.382 42.059 -0.013 0.000 1.135 130 L HN 0.278 nan 8.230 nan 0.000 0.445 131 N N 1.145 119.858 118.700 0.023 0.000 2.326 131 N HA -0.098 4.636 4.740 -0.010 0.000 0.239 131 N C 0.606 176.146 175.510 0.050 0.000 1.301 131 N CA -0.162 52.918 53.050 0.050 0.000 0.909 131 N CB 0.358 38.870 38.487 0.040 0.000 1.156 131 N HN 0.522 nan 8.380 nan 0.000 0.462 132 F N 0.040 119.965 119.950 -0.041 0.000 2.126 132 F HA -0.142 4.379 4.527 -0.011 0.000 0.299 132 F C 1.752 177.499 175.800 -0.088 0.000 1.096 132 F CA 1.719 59.682 58.000 -0.061 0.000 1.255 132 F CB -0.301 38.672 39.000 -0.046 0.000 0.997 132 F HN 0.687 nan 8.300 nan 0.000 0.479 133 E N -0.086 120.016 120.200 -0.162 0.000 2.038 133 E HA -0.241 4.103 4.350 -0.010 0.000 0.195 133 E C 1.900 178.314 176.600 -0.311 0.000 1.000 133 E CA 1.656 57.906 56.400 -0.251 0.000 0.803 133 E CB -0.403 29.235 29.700 -0.104 0.000 0.750 133 E HN 0.432 nan 8.360 nan 0.000 0.448 134 D N 0.562 120.827 120.400 -0.225 0.000 2.144 134 D HA -0.135 4.499 4.640 -0.010 0.000 0.200 134 D C 1.790 177.877 176.300 -0.355 0.000 0.978 134 D CA 0.818 54.684 54.000 -0.225 0.000 0.833 134 D CB -0.137 40.582 40.800 -0.135 0.000 0.961 134 D HN 0.079 nan 8.370 nan 0.000 0.470 135 K N 1.312 121.475 120.400 -0.395 0.000 2.026 135 K HA -0.176 4.138 4.320 -0.010 0.000 0.208 135 K C 2.045 178.203 176.600 -0.737 0.000 1.048 135 K CA 1.070 57.014 56.287 -0.572 0.000 0.929 135 K CB 0.060 32.377 32.500 -0.305 0.000 0.713 135 K HN -0.070 nan 8.250 nan 0.000 0.439 136 K N 0.096 120.071 120.400 -0.709 0.000 2.032 136 K HA -0.166 4.148 4.320 -0.010 0.000 0.209 136 K C 2.128 178.472 176.600 -0.427 0.000 1.048 136 K CA 2.064 57.963 56.287 -0.647 0.000 0.927 136 K CB -0.318 31.705 32.500 -0.795 0.000 0.712 136 K HN 0.308 nan 8.250 nan 0.000 0.441 137 T N -1.124 113.219 114.554 -0.352 0.000 2.915 137 T HA -0.005 4.339 4.350 -0.010 0.000 0.269 137 T C 1.844 176.448 174.700 -0.161 0.000 1.071 137 T CA 1.125 63.120 62.100 -0.176 0.000 1.132 137 T CB -0.159 68.627 68.868 -0.136 0.000 0.878 137 T HN 0.286 nan 8.240 nan 0.000 0.479 138 A N 1.367 123.947 122.820 -0.400 0.000 1.877 138 A HA 0.146 4.460 4.320 -0.010 0.000 0.216 138 A C 2.388 179.690 177.584 -0.470 0.000 1.186 138 A CA 1.529 53.265 52.037 -0.501 0.000 0.620 138 A CB -1.047 17.335 19.000 -1.030 0.000 0.822 138 A HN 0.588 nan 8.150 nan 0.000 0.443 139 L N -1.640 119.104 121.223 -0.799 0.000 1.989 139 L HA -0.218 4.116 4.340 -0.010 0.000 0.211 139 L C 2.536 179.351 176.870 -0.091 0.000 1.071 139 L CA 2.455 57.063 54.840 -0.386 0.000 0.749 139 L CB -0.487 41.251 42.059 -0.536 0.000 0.890 139 L HN 0.591 nan 8.230 nan 0.000 0.431 140 Y N 0.192 120.364 120.300 -0.213 0.000 2.128 140 Y HA -0.355 4.188 4.550 -0.011 0.000 0.284 140 Y C 2.635 178.505 175.900 -0.051 0.000 1.154 140 Y CA 2.224 60.249 58.100 -0.125 0.000 1.149 140 Y CB -0.388 37.991 38.460 -0.135 0.000 0.976 140 Y HN 0.336 nan 8.280 nan 0.000 0.505 141 Q N -0.531 119.152 119.800 -0.194 0.000 2.046 141 Q HA -0.221 4.113 4.340 -0.010 0.000 0.200 141 Q C 2.164 178.106 176.000 -0.098 0.000 0.975 141 Q CA 2.107 57.782 55.803 -0.213 0.000 0.836 141 Q CB -1.069 27.678 28.738 0.015 0.000 0.896 141 Q HN 0.693 nan 8.270 nan 0.000 0.428 142 Y N 0.482 120.770 120.300 -0.019 0.000 2.114 142 Y HA -0.261 4.283 4.550 -0.010 0.000 0.282 142 Y C 2.047 177.943 175.900 -0.006 0.000 1.165 142 Y CA 2.372 60.538 58.100 0.110 0.000 1.148 142 Y CB -0.620 38.079 38.460 0.398 0.000 0.972 142 Y HN 0.181 nan 8.280 nan 0.000 0.504 143 T N -0.002 114.421 114.554 -0.218 0.000 2.737 143 T HA -0.187 4.156 4.350 -0.010 0.000 0.265 143 T C 1.792 176.258 174.700 -0.390 0.000 1.038 143 T CA 1.727 63.515 62.100 -0.520 0.000 1.144 143 T CB -0.308 68.317 68.868 -0.404 0.000 0.866 143 T HN 0.111 nan 8.240 nan 0.000 0.434 144 K N 1.395 121.557 120.400 -0.398 0.000 2.009 144 K HA -0.092 4.222 4.320 -0.010 0.000 0.210 144 K C 2.445 178.921 176.600 -0.208 0.000 1.049 144 K CA 1.493 57.582 56.287 -0.330 0.000 0.929 144 K CB -0.326 31.857 32.500 -0.529 0.000 0.714 144 K HN 0.366 nan 8.250 nan 0.000 0.440 145 Q N -0.317 119.364 119.800 -0.199 0.000 2.084 145 Q HA -0.117 4.217 4.340 -0.010 0.000 0.202 145 Q C 2.237 178.166 176.000 -0.120 0.000 0.978 145 Q CA 1.781 57.512 55.803 -0.119 0.000 0.844 145 Q CB -0.093 28.607 28.738 -0.062 0.000 0.898 145 Q HN 0.293 nan 8.270 nan 0.000 0.426 146 S N 0.842 116.423 115.700 -0.198 0.000 2.368 146 S HA -0.104 4.360 4.470 -0.010 0.000 0.225 146 S C 1.836 176.425 174.600 -0.017 0.000 1.030 146 S CA 0.808 58.930 58.200 -0.129 0.000 0.999 146 S CB -0.087 63.018 63.200 -0.158 0.000 0.844 146 S HN 0.168 nan 8.310 nan 0.000 0.459 147 L N 1.702 122.922 121.223 -0.007 0.000 2.141 147 L HA 0.075 4.409 4.340 -0.010 0.000 0.209 147 L C 2.215 179.079 176.870 -0.011 0.000 1.094 147 L CA 1.550 56.404 54.840 0.023 0.000 0.763 147 L CB -0.985 41.087 42.059 0.021 0.000 0.908 147 L HN 0.239 nan 8.230 nan 0.000 0.437 148 K N -0.376 120.004 120.400 -0.034 0.000 2.025 148 K HA -0.137 4.177 4.320 -0.010 0.000 0.207 148 K C 2.123 178.706 176.600 -0.028 0.000 1.049 148 K CA 1.327 57.596 56.287 -0.030 0.000 0.933 148 K CB -0.056 32.422 32.500 -0.037 0.000 0.714 148 K HN 0.220 nan 8.250 nan 0.000 0.438 149 A N 1.053 123.854 122.820 -0.032 0.000 1.917 149 A HA -0.218 4.096 4.320 -0.010 0.000 0.219 149 A C 2.134 179.698 177.584 -0.034 0.000 1.182 149 A CA 2.020 54.038 52.037 -0.031 0.000 0.633 149 A CB -0.537 18.444 19.000 -0.032 0.000 0.819 149 A HN 0.375 nan 8.150 nan 0.000 0.448 150 M N -1.003 118.577 119.600 -0.033 0.000 2.132 150 M HA -0.110 4.364 4.480 -0.010 0.000 0.263 150 M C 2.109 178.387 176.300 -0.037 0.000 1.065 150 M CA 1.271 56.547 55.300 -0.040 0.000 1.122 150 M CB -0.271 32.308 32.600 -0.035 0.000 1.365 150 M HN 0.194 nan 8.290 nan 0.000 0.411 151 K N 0.607 120.992 120.400 -0.026 0.000 2.057 151 K HA -0.052 4.262 4.320 -0.010 0.000 0.207 151 K C 2.098 178.681 176.600 -0.028 0.000 1.049 151 K CA 1.619 57.892 56.287 -0.024 0.000 0.931 151 K CB -0.619 31.872 32.500 -0.015 0.000 0.714 151 K HN 0.319 nan 8.250 nan 0.000 0.440 152 A N 1.422 124.226 122.820 -0.027 0.000 1.978 152 A HA -0.109 4.205 4.320 -0.010 0.000 0.220 152 A C 2.195 179.759 177.584 -0.034 0.000 1.170 152 A CA 1.937 53.957 52.037 -0.027 0.000 0.636 152 A CB -0.442 18.543 19.000 -0.025 0.000 0.810 152 A HN 0.316 nan 8.150 nan 0.000 0.448 153 A N -1.822 120.974 122.820 -0.041 0.000 2.238 153 A HA 0.408 4.721 4.320 -0.010 0.000 0.208 153 A C 1.784 179.334 177.584 -0.055 0.000 1.177 153 A CA 1.160 53.167 52.037 -0.050 0.000 0.804 153 A CB -1.021 17.944 19.000 -0.059 0.000 0.823 153 A HN 1.896 nan 8.150 nan 0.000 0.482 154 G N -0.766 108.005 108.800 -0.048 0.000 2.148 154 G HA2 -0.239 3.715 3.960 -0.010 0.000 0.254 154 G HA3 -0.239 3.715 3.960 -0.010 0.000 0.254 154 G C 0.128 174.992 174.900 -0.060 0.000 0.981 154 G CA 0.250 45.320 45.100 -0.050 0.000 0.670 154 G HN 0.500 nan 8.290 nan 0.000 0.528 155 I N 1.137 121.669 120.570 -0.064 0.000 2.556 155 I HA 0.164 4.327 4.170 -0.010 0.000 0.284 155 I C 0.445 176.523 176.117 -0.064 0.000 1.114 155 I CA -0.284 60.971 61.300 -0.075 0.000 1.418 155 I CB 0.731 38.682 38.000 -0.081 0.000 1.394 155 I HN 0.035 nan 8.210 nan 0.000 0.552 156 D N 8.017 128.369 120.400 -0.079 0.000 2.402 156 D HA 0.257 4.891 4.640 -0.010 0.000 0.235 156 D C -0.368 175.884 176.300 -0.080 0.000 1.226 156 D CA -0.118 53.836 54.000 -0.078 0.000 0.918 156 D CB 0.174 40.915 40.800 -0.099 0.000 1.043 156 D HN 0.231 nan 8.370 nan 0.000 0.506 157 I N 2.917 123.463 120.570 -0.040 0.000 2.304 157 I HA 0.309 4.473 4.170 -0.010 0.000 0.291 157 I C 1.646 177.776 176.117 0.023 0.000 1.018 157 I CA -0.532 60.765 61.300 -0.006 0.000 1.260 157 I CB 1.921 39.935 38.000 0.024 0.000 1.390 157 I HN 0.448 nan 8.210 nan 0.000 0.475 158 G N 6.129 114.961 108.800 0.054 0.000 2.545 158 G HA2 0.208 4.162 3.960 -0.010 0.000 0.212 158 G HA3 0.208 4.162 3.960 -0.010 0.000 0.212 158 G C 0.324 175.371 174.900 0.245 0.000 1.144 158 G CA 0.145 45.343 45.100 0.163 0.000 0.813 158 G HN 0.505 nan 8.290 nan 0.000 0.531 159 M N 0.204 119.951 119.600 0.246 0.000 2.471 159 M HA 0.526 5.000 4.480 -0.010 0.000 0.284 159 M C -2.205 174.174 176.300 0.131 0.000 1.203 159 M CA -0.504 54.903 55.300 0.179 0.000 0.915 159 M CB 2.684 35.380 32.600 0.161 0.000 1.734 159 M HN -0.185 nan 8.290 nan 0.000 0.485 160 V N 2.962 122.951 119.914 0.124 0.000 2.588 160 V HA 0.404 4.518 4.120 -0.010 0.000 0.304 160 V C -0.809 175.365 176.094 0.132 0.000 1.042 160 V CA -0.597 61.799 62.300 0.160 0.000 0.877 160 V CB 1.944 33.916 31.823 0.250 0.000 0.996 160 V HN 0.825 nan 8.190 nan 0.000 0.425 161 Q N 2.706 122.572 119.800 0.111 0.000 2.331 161 Q HA 0.450 4.784 4.340 -0.010 0.000 0.257 161 Q C -0.954 175.176 176.000 0.217 0.000 0.957 161 Q CA -0.400 55.445 55.803 0.070 0.000 0.923 161 Q CB 1.691 30.408 28.738 -0.035 0.000 1.212 161 Q HN 0.661 nan 8.270 nan 0.000 0.443 162 V N 4.306 124.358 119.914 0.230 0.000 2.299 162 V HA 0.476 4.590 4.120 -0.010 0.000 0.255 162 V C 0.553 176.920 176.094 0.456 0.000 1.100 162 V CA 0.397 62.964 62.300 0.445 0.000 0.938 162 V CB -0.306 31.763 31.823 0.409 0.000 1.139 162 V HN 0.989 nan 8.190 nan 0.000 0.490 163 G N 4.251 113.314 108.800 0.438 0.000 2.699 163 G HA2 -0.159 3.795 3.960 -0.010 0.000 0.686 163 G HA3 -0.159 3.795 3.960 -0.010 0.000 0.686 163 G C -0.801 174.135 174.900 0.059 0.000 1.301 163 G CA -0.317 44.964 45.100 0.303 0.000 0.816 163 G HN 0.909 nan 8.290 nan 0.000 0.595 164 N N 0.214 118.876 118.700 -0.062 0.000 2.480 164 N HA 0.501 5.235 4.740 -0.010 0.000 0.289 164 N C 0.096 175.438 175.510 -0.279 0.000 1.073 164 N CA -0.039 52.909 53.050 -0.169 0.000 0.885 164 N CB 0.948 39.135 38.487 -0.500 0.000 1.421 164 N HN 0.867 nan 8.380 nan 0.000 0.503 165 E N 1.053 120.905 120.200 -0.581 0.000 2.228 165 E HA -0.196 4.148 4.350 -0.010 0.000 0.213 165 E C -0.621 175.881 176.600 -0.164 0.000 1.282 165 E CA 0.962 57.073 56.400 -0.481 0.000 0.707 165 E CB -1.531 27.965 29.700 -0.340 0.000 1.150 165 E HN 0.698 nan 8.360 nan 0.000 0.362 166 T N -2.297 112.160 114.554 -0.162 0.000 3.820 166 T HA 0.156 4.500 4.350 -0.010 0.000 0.224 166 T C 0.876 175.780 174.700 0.339 0.000 0.869 166 T CA -0.436 61.703 62.100 0.064 0.000 0.932 166 T CB 0.105 69.061 68.868 0.145 0.000 1.259 166 T HN 0.087 nan 8.240 nan 0.000 0.676 167 N N 1.897 120.801 118.700 0.341 0.000 2.223 167 N HA 0.031 4.765 4.740 -0.010 0.000 0.185 167 N C 1.811 177.574 175.510 0.422 0.000 1.016 167 N CA 1.443 54.773 53.050 0.467 0.000 0.863 167 N CB -0.211 38.456 38.487 0.301 0.000 0.983 167 N HN 0.720 nan 8.380 nan 0.000 0.429 168 G N -2.430 106.490 108.800 0.199 0.000 3.443 168 G HA2 0.517 4.471 3.960 -0.010 0.000 0.252 168 G HA3 0.517 4.471 3.960 -0.010 0.000 0.252 168 G C 0.217 175.090 174.900 -0.044 0.000 1.015 168 G CA 0.317 45.491 45.100 0.123 0.000 0.891 168 G HN 0.521 nan 8.290 nan 0.000 0.510 169 G N -0.655 108.079 108.800 -0.111 0.000 2.451 169 G HA2 0.550 4.503 3.960 -0.010 0.000 0.292 169 G HA3 0.550 4.503 3.960 -0.010 0.000 0.292 169 G C -2.633 172.192 174.900 -0.125 0.000 1.427 169 G CA -0.613 44.394 45.100 -0.155 0.000 0.792 169 G HN 0.810 nan 8.290 nan 0.000 0.498 170 L N -0.327 120.830 121.223 -0.110 0.000 2.614 170 L HA 0.699 5.033 4.340 -0.010 0.000 0.264 170 L C 0.622 177.522 176.870 0.051 0.000 0.940 170 L CA 0.840 55.658 54.840 -0.037 0.000 0.903 170 L CB 1.280 43.217 42.059 -0.203 0.000 1.306 170 L HN 2.711 nan 8.230 nan 0.000 0.410 171 A N 3.749 126.669 122.820 0.167 0.000 2.640 171 A HA 0.218 4.532 4.320 -0.010 0.000 0.300 171 A C 1.700 179.405 177.584 0.201 0.000 1.499 171 A CA 1.820 54.008 52.037 0.252 0.000 0.759 171 A CB -2.108 17.129 19.000 0.394 0.000 1.048 171 A HN 2.692 nan 8.150 nan 0.000 0.450 172 G N -2.174 106.702 108.800 0.128 0.000 2.217 172 G HA2 -0.198 3.755 3.960 -0.010 0.000 0.246 172 G HA3 -0.198 3.755 3.960 -0.010 0.000 0.246 172 G C -0.148 174.786 174.900 0.056 0.000 0.990 172 G CA 0.597 45.754 45.100 0.094 0.000 0.627 172 G HN 1.121 nan 8.290 nan 0.000 0.522 173 E N 0.612 120.834 120.200 0.037 0.000 2.249 173 E HA 0.541 4.884 4.350 -0.010 0.000 0.280 173 E C 1.199 177.742 176.600 -0.094 0.000 1.016 173 E CA 0.378 56.761 56.400 -0.027 0.000 0.830 173 E CB 1.423 31.107 29.700 -0.028 0.000 1.081 173 E HN 0.490 nan 8.360 nan 0.000 0.395 174 T N -2.084 112.412 114.554 -0.097 0.000 2.975 174 T HA 0.034 4.378 4.350 -0.010 0.000 0.261 174 T C 0.306 174.941 174.700 -0.110 0.000 0.984 174 T CA -0.384 61.652 62.100 -0.107 0.000 0.911 174 T CB 0.167 69.016 68.868 -0.032 0.000 1.127 174 T HN 0.210 nan 8.240 nan 0.000 0.514 175 D N 0.163 120.506 120.400 -0.095 0.000 2.317 175 D HA 0.218 4.852 4.640 -0.010 0.000 0.252 175 D C 0.241 176.532 176.300 -0.015 0.000 1.174 175 D CA -0.632 53.362 54.000 -0.010 0.000 0.866 175 D CB 0.516 41.291 40.800 -0.041 0.000 1.127 175 D HN 0.259 nan 8.370 nan 0.000 0.467 176 W N 3.213 124.562 121.300 0.080 0.000 2.374 176 W HA -0.090 4.565 4.660 -0.010 0.000 0.288 176 W C 2.291 178.865 176.519 0.092 0.000 1.218 176 W CA 0.995 58.389 57.345 0.082 0.000 1.245 176 W CB -0.133 29.393 29.460 0.110 0.000 1.126 176 W HN 0.652 nan 8.180 nan 0.000 0.545 177 A N 0.149 123.215 122.820 0.410 0.000 1.930 177 A HA -0.180 4.134 4.320 -0.010 0.000 0.217 177 A C 1.951 179.631 177.584 0.161 0.000 1.175 177 A CA 1.557 53.866 52.037 0.453 0.000 0.627 177 A CB -0.478 18.692 19.000 0.284 0.000 0.815 177 A HN 0.253 nan 8.150 nan 0.000 0.443 178 K N -0.914 119.449 120.400 -0.061 0.000 2.062 178 K HA -0.007 4.307 4.320 -0.010 0.000 0.205 178 K C 2.074 178.637 176.600 -0.062 0.000 1.051 178 K CA 1.464 57.572 56.287 -0.299 0.000 0.941 178 K CB -0.291 31.784 32.500 -0.708 0.000 0.719 178 K HN 0.488 nan 8.250 nan 0.000 0.440 179 M N 0.646 120.141 119.600 -0.174 0.000 2.108 179 M HA -0.179 4.295 4.480 -0.010 0.000 0.261 179 M C 2.248 178.274 176.300 -0.458 0.000 1.066 179 M CA 1.510 56.547 55.300 -0.439 0.000 1.107 179 M CB -0.264 31.925 32.600 -0.684 0.000 1.356 179 M HN 0.006 nan 8.290 nan 0.000 0.406 180 S N 0.062 115.783 115.700 0.034 0.000 2.368 180 S HA -0.170 4.293 4.470 -0.010 0.000 0.225 180 S C 1.854 176.605 174.600 0.251 0.000 1.030 180 S CA 1.158 59.556 58.200 0.331 0.000 0.999 180 S CB -0.336 63.158 63.200 0.490 0.000 0.844 180 S HN 0.517 nan 8.310 nan 0.000 0.459 181 Q N 0.409 120.333 119.800 0.207 0.000 2.170 181 Q HA -0.017 4.317 4.340 -0.010 0.000 0.203 181 Q C 2.141 178.198 176.000 0.095 0.000 0.976 181 Q CA 0.916 56.835 55.803 0.193 0.000 0.858 181 Q CB -0.332 28.598 28.738 0.319 0.000 0.907 181 Q HN 0.500 nan 8.270 nan 0.000 0.433 182 L N -0.596 120.641 121.223 0.024 0.000 2.027 182 L HA -0.155 4.179 4.340 -0.010 0.000 0.206 182 L C 2.146 178.973 176.870 -0.072 0.000 1.074 182 L CA 0.850 55.614 54.840 -0.126 0.000 0.745 182 L CB -0.494 41.438 42.059 -0.212 0.000 0.898 182 L HN 0.152 nan 8.230 nan 0.000 0.433 183 F N 0.686 120.665 119.950 0.048 0.000 2.087 183 F HA -0.291 4.231 4.527 -0.008 0.000 0.299 183 F C 2.524 178.371 175.800 0.079 0.000 1.100 183 F CA 1.332 59.371 58.000 0.065 0.000 1.226 183 F CB -1.114 37.936 39.000 0.083 0.000 0.983 183 F HN 0.178 nan 8.300 nan 0.000 0.479 184 N N -0.039 118.823 118.700 0.270 0.000 2.244 184 N HA -0.078 4.656 4.740 -0.010 0.000 0.183 184 N C 2.040 177.621 175.510 0.119 0.000 1.016 184 N CA 1.176 54.339 53.050 0.188 0.000 0.866 184 N CB -0.565 38.020 38.487 0.164 0.000 0.980 184 N HN 0.272 nan 8.380 nan 0.000 0.430 185 A N 0.630 123.487 122.820 0.063 0.000 1.883 185 A HA -0.037 4.276 4.320 -0.010 0.000 0.217 185 A C 2.359 180.021 177.584 0.130 0.000 1.186 185 A CA 2.013 54.076 52.037 0.044 0.000 0.624 185 A CB -1.188 17.774 19.000 -0.064 0.000 0.822 185 A HN 0.351 nan 8.150 nan 0.000 0.444 186 G N -1.097 107.741 108.800 0.064 0.000 2.404 186 G HA2 -0.176 3.778 3.960 -0.010 0.000 0.215 186 G HA3 -0.176 3.778 3.960 -0.010 0.000 0.215 186 G C 1.935 176.918 174.900 0.139 0.000 1.174 186 G CA 1.474 46.623 45.100 0.083 0.000 0.780 186 G HN 0.573 nan 8.290 nan 0.000 0.537 187 S N 0.088 115.892 115.700 0.173 0.000 2.374 187 S HA -0.255 4.209 4.470 -0.010 0.000 0.227 187 S C 2.410 177.100 174.600 0.151 0.000 1.037 187 S CA 2.275 60.576 58.200 0.169 0.000 1.024 187 S CB -0.377 62.937 63.200 0.190 0.000 0.861 187 S HN 0.420 nan 8.310 nan 0.000 0.456 188 Q N 1.349 121.246 119.800 0.162 0.000 2.077 188 Q HA -0.038 4.296 4.340 -0.010 0.000 0.206 188 Q C 2.105 178.247 176.000 0.238 0.000 0.989 188 Q CA 2.401 58.307 55.803 0.171 0.000 0.853 188 Q CB -1.080 27.737 28.738 0.131 0.000 0.907 188 Q HN 0.586 nan 8.270 nan 0.000 0.418 189 A N -0.522 122.459 122.820 0.268 0.000 1.908 189 A HA -0.157 4.157 4.320 -0.010 0.000 0.218 189 A C 2.302 179.914 177.584 0.047 0.000 1.181 189 A CA 1.856 53.941 52.037 0.081 0.000 0.627 189 A CB -0.940 17.951 19.000 -0.182 0.000 0.818 189 A HN 0.294 nan 8.150 nan 0.000 0.445 190 V N -0.378 119.576 119.914 0.067 0.000 2.261 190 V HA -0.266 3.848 4.120 -0.010 0.000 0.246 190 V C 2.600 178.742 176.094 0.079 0.000 1.047 190 V CA 2.353 64.698 62.300 0.075 0.000 1.015 190 V CB -0.872 31.014 31.823 0.105 0.000 0.642 190 V HN 0.501 nan 8.190 nan 0.000 0.446 191 R N 0.192 120.747 120.500 0.091 0.000 2.103 191 R HA -0.186 4.147 4.340 -0.010 0.000 0.242 191 R C 2.255 178.598 176.300 0.072 0.000 1.142 191 R CA 1.812 57.961 56.100 0.081 0.000 0.960 191 R CB -0.393 29.959 30.300 0.086 0.000 0.858 191 R HN 0.645 nan 8.270 nan 0.000 0.439 192 E N -1.528 118.722 120.200 0.084 0.000 2.208 192 E HA -0.090 4.254 4.350 -0.010 0.000 0.193 192 E C 1.546 178.176 176.600 0.051 0.000 0.988 192 E CA 1.428 57.873 56.400 0.076 0.000 0.828 192 E CB 0.198 29.967 29.700 0.115 0.000 0.763 192 E HN 0.363 nan 8.360 nan 0.000 0.478 193 T N 0.005 114.585 114.554 0.042 0.000 2.770 193 T HA -0.067 4.277 4.350 -0.010 0.000 0.258 193 T C 0.491 175.208 174.700 0.030 0.000 1.039 193 T CA 0.991 63.107 62.100 0.027 0.000 1.143 193 T CB 0.137 69.017 68.868 0.021 0.000 0.866 193 T HN 0.023 nan 8.240 nan 0.000 0.428 194 D N -0.770 119.653 120.400 0.039 0.000 2.804 194 D HA 0.274 4.908 4.640 -0.010 0.000 0.209 194 D C 0.363 176.691 176.300 0.046 0.000 1.314 194 D CA -0.293 53.730 54.000 0.037 0.000 0.894 194 D CB 1.473 42.293 40.800 0.034 0.000 1.615 194 D HN -0.171 nan 8.370 nan 0.000 0.571 195 S N 2.140 117.865 115.700 0.042 0.000 2.419 195 S HA -0.104 4.360 4.470 -0.010 0.000 0.233 195 S C 1.339 175.968 174.600 0.048 0.000 1.016 195 S CA 0.881 59.108 58.200 0.044 0.000 0.974 195 S CB -0.025 63.197 63.200 0.037 0.000 0.786 195 S HN 0.475 nan 8.310 nan 0.000 0.492 196 N N 0.738 119.465 118.700 0.045 0.000 2.422 196 N HA 0.155 4.889 4.740 -0.010 0.000 0.181 196 N C 0.186 175.734 175.510 0.063 0.000 1.080 196 N CA 0.215 53.294 53.050 0.049 0.000 0.893 196 N CB -0.030 38.480 38.487 0.039 0.000 0.973 196 N HN 0.414 nan 8.380 nan 0.000 0.456 197 I N 1.895 122.505 120.570 0.068 0.000 2.533 197 I HA -0.006 4.158 4.170 -0.010 0.000 0.284 197 I C 0.330 176.503 176.117 0.093 0.000 1.109 197 I CA -0.180 61.172 61.300 0.086 0.000 1.412 197 I CB 0.536 38.588 38.000 0.087 0.000 1.396 197 I HN -0.183 nan 8.210 nan 0.000 0.543 198 L N 7.081 128.368 121.223 0.105 0.000 2.380 198 L HA 0.239 4.573 4.340 -0.010 0.000 0.273 198 L C -0.222 176.713 176.870 0.108 0.000 1.138 198 L CA -0.451 54.448 54.840 0.099 0.000 0.832 198 L CB 0.894 43.009 42.059 0.093 0.000 1.124 198 L HN 0.312 nan 8.230 nan 0.000 0.454 199 V N 3.429 123.413 119.914 0.117 0.000 2.364 199 V HA 0.503 4.617 4.120 -0.010 0.000 0.272 199 V C 0.464 176.650 176.094 0.153 0.000 1.036 199 V CA -0.442 61.943 62.300 0.142 0.000 0.880 199 V CB 1.115 33.039 31.823 0.169 0.000 0.991 199 V HN 0.854 nan 8.190 nan 0.000 0.460 200 A N 6.650 129.530 122.820 0.100 0.000 2.312 200 A HA 0.882 5.196 4.320 -0.010 0.000 0.326 200 A C -0.664 176.889 177.584 -0.050 0.000 1.172 200 A CA -0.555 51.511 52.037 0.049 0.000 0.821 200 A CB 0.737 19.715 19.000 -0.037 0.000 1.166 200 A HN 0.790 nan 8.150 nan 0.000 0.493 201 L N 2.111 123.221 121.223 -0.189 0.000 2.334 201 L HA 0.486 4.820 4.340 -0.010 0.000 0.276 201 L C -0.022 176.445 176.870 -0.673 0.000 1.014 201 L CA -0.485 54.020 54.840 -0.557 0.000 0.815 201 L CB 1.777 43.295 42.059 -0.902 0.000 1.268 201 L HN 0.899 nan 8.230 nan 0.000 0.428 202 H N 2.663 121.094 119.070 -1.064 0.000 2.658 202 H HA 0.538 5.088 4.556 -0.011 0.000 0.337 202 H C -1.648 173.022 175.328 -1.096 0.000 1.009 202 H CA -0.553 55.002 56.048 -0.822 0.000 1.231 202 H CB 1.338 30.841 29.762 -0.432 0.000 1.508 202 H HN 0.386 nan 8.280 nan 0.000 0.517 203 F N 1.519 121.258 119.950 -0.352 0.000 2.654 203 F HA 0.516 5.036 4.527 -0.011 0.000 0.334 203 F C 0.559 176.299 175.800 -0.100 0.000 1.078 203 F CA -0.637 57.193 58.000 -0.283 0.000 0.986 203 F CB 2.209 41.018 39.000 -0.318 0.000 1.362 203 F HN 0.404 nan 8.300 nan 0.000 0.498 204 T N -1.210 113.512 114.554 0.280 0.000 2.681 204 T HA 0.364 4.708 4.350 -0.010 0.000 0.296 204 T C -1.533 173.282 174.700 0.191 0.000 1.157 204 T CA -0.857 61.349 62.100 0.178 0.000 1.025 204 T CB 0.869 69.754 68.868 0.028 0.000 1.441 204 T HN 0.644 nan 8.240 nan 0.000 0.504 205 N N 1.383 119.996 118.700 -0.144 0.000 2.671 205 N HA -0.114 4.619 4.740 -0.010 0.000 0.261 205 N C -2.290 173.113 175.510 -0.179 0.000 1.053 205 N CA 0.616 53.623 53.050 -0.071 0.000 0.732 205 N CB -0.207 38.333 38.487 0.089 0.000 0.887 205 N HN 0.408 nan 8.380 nan 0.000 0.546 206 P HA -0.205 nan 4.420 nan 0.000 0.223 206 P C 1.129 178.224 177.300 -0.341 0.000 1.151 206 P CA 1.228 63.909 63.100 -0.698 0.000 0.787 206 P CB 0.210 31.768 31.700 -0.236 0.000 0.788 207 E N 0.304 120.457 120.200 -0.078 0.000 2.347 207 E HA -0.054 4.290 4.350 -0.010 0.000 0.196 207 E C 0.012 176.598 176.600 -0.023 0.000 1.008 207 E CA 0.627 57.032 56.400 0.008 0.000 0.852 207 E CB -1.473 28.299 29.700 0.120 0.000 0.783 207 E HN 0.059 nan 8.360 nan 0.000 0.505 208 T N 2.098 116.617 114.554 -0.057 0.000 2.853 208 T HA 0.033 4.377 4.350 -0.010 0.000 0.298 208 T C -0.013 174.654 174.700 -0.054 0.000 0.978 208 T CA 0.113 62.190 62.100 -0.039 0.000 1.152 208 T CB 0.797 69.650 68.868 -0.025 0.000 0.914 208 T HN 0.121 nan 8.240 nan 0.000 0.539 209 S N 3.059 118.741 115.700 -0.029 0.000 2.571 209 S HA 0.311 4.775 4.470 -0.010 0.000 0.297 209 S C 1.620 176.210 174.600 -0.016 0.000 1.234 209 S CA 0.571 58.758 58.200 -0.022 0.000 1.120 209 S CB -0.822 62.370 63.200 -0.013 0.000 0.923 209 S HN 1.165 nan 8.310 nan 0.000 0.504 210 G N 4.685 113.484 108.800 -0.001 0.000 2.168 210 G HA2 -0.363 3.591 3.960 -0.010 0.000 0.263 210 G HA3 -0.363 3.591 3.960 -0.010 0.000 0.263 210 G C 0.912 175.861 174.900 0.082 0.000 0.977 210 G CA 0.814 45.937 45.100 0.038 0.000 0.659 210 G HN 0.772 nan 8.290 nan 0.000 0.533 211 R N -0.954 119.580 120.500 0.057 0.000 2.070 211 R HA -0.078 4.256 4.340 -0.010 0.000 0.232 211 R C 2.142 178.623 176.300 0.301 0.000 1.138 211 R CA 1.889 58.066 56.100 0.128 0.000 0.936 211 R CB -0.402 29.950 30.300 0.086 0.000 0.839 211 R HN 0.376 nan 8.270 nan 0.000 0.429 212 Y N 0.630 120.975 120.300 0.076 0.000 2.224 212 Y HA -0.026 4.517 4.550 -0.012 0.000 0.289 212 Y C 2.470 178.326 175.900 -0.074 0.000 1.146 212 Y CA 0.518 58.645 58.100 0.045 0.000 1.182 212 Y CB -0.997 37.473 38.460 0.018 0.000 0.983 212 Y HN 0.300 nan 8.280 nan 0.000 0.524 213 A N -0.772 122.134 122.820 0.143 0.000 1.883 213 A HA -0.256 4.058 4.320 -0.010 0.000 0.217 213 A C 2.217 179.835 177.584 0.058 0.000 1.186 213 A CA 1.623 53.709 52.037 0.083 0.000 0.624 213 A CB -1.447 17.607 19.000 0.089 0.000 0.822 213 A HN 0.628 nan 8.150 nan 0.000 0.444 214 W N 0.490 121.737 121.300 -0.089 0.000 2.355 214 W HA -0.149 4.505 4.660 -0.009 0.000 0.309 214 W C 1.863 178.203 176.519 -0.299 0.000 1.206 214 W CA 1.988 59.230 57.345 -0.172 0.000 1.284 214 W CB -0.224 29.127 29.460 -0.181 0.000 1.145 214 W HN 0.301 nan 8.180 nan 0.000 0.502 215 I N 0.607 121.140 120.570 -0.062 0.000 2.179 215 I HA -0.332 3.832 4.170 -0.010 0.000 0.242 215 I C 2.617 178.464 176.117 -0.450 0.000 1.088 215 I CA 1.621 62.677 61.300 -0.408 0.000 1.357 215 I CB -1.108 36.643 38.000 -0.415 0.000 1.051 215 I HN 0.096 nan 8.210 nan 0.000 0.409 216 A N 0.248 122.873 122.820 -0.325 0.000 1.902 216 A HA -0.262 4.051 4.320 -0.010 0.000 0.217 216 A C 2.207 179.312 177.584 -0.798 0.000 1.181 216 A CA 2.028 53.760 52.037 -0.509 0.000 0.623 216 A CB -0.536 18.076 19.000 -0.647 0.000 0.818 216 A HN 0.411 nan 8.150 nan 0.000 0.443 217 E N -0.103 119.767 120.200 -0.551 0.000 2.077 217 E HA -0.116 4.227 4.350 -0.010 0.000 0.193 217 E C 2.016 178.383 176.600 -0.387 0.000 0.989 217 E CA 2.053 58.260 56.400 -0.323 0.000 0.800 217 E CB -0.699 28.894 29.700 -0.178 0.000 0.746 217 E HN 0.508 nan 8.360 nan 0.000 0.452 218 T N 1.061 115.190 114.554 -0.707 0.000 2.708 218 T HA -0.115 4.229 4.350 -0.010 0.000 0.266 218 T C 1.892 176.346 174.700 -0.410 0.000 1.037 218 T CA 1.436 63.066 62.100 -0.783 0.000 1.146 218 T CB -0.325 67.686 68.868 -1.428 0.000 0.865 218 T HN 0.128 nan 8.240 nan 0.000 0.435 219 L N 0.052 121.107 121.223 -0.281 0.000 2.042 219 L HA -0.176 4.158 4.340 -0.010 0.000 0.210 219 L C 2.566 179.466 176.870 0.051 0.000 1.076 219 L CA 1.739 56.562 54.840 -0.028 0.000 0.749 219 L CB -0.620 41.426 42.059 -0.021 0.000 0.893 219 L HN 0.351 nan 8.230 nan 0.000 0.432 220 H N 0.440 119.427 119.070 -0.137 0.000 2.293 220 H HA -0.137 4.414 4.556 -0.008 0.000 0.300 220 H C 2.432 177.669 175.328 -0.153 0.000 1.082 220 H CA 1.819 57.812 56.048 -0.090 0.000 1.308 220 H CB 0.093 29.823 29.762 -0.053 0.000 1.375 220 H HN 0.050 nan 8.280 nan 0.000 0.495 221 R N -0.804 119.635 120.500 -0.101 0.000 2.120 221 R HA -0.085 4.249 4.340 -0.010 0.000 0.234 221 R C 1.587 177.852 176.300 -0.059 0.000 1.123 221 R CA 1.564 57.593 56.100 -0.119 0.000 0.975 221 R CB -0.170 30.150 30.300 0.034 0.000 0.866 221 R HN 0.622 nan 8.270 nan 0.000 0.446 222 H N -1.046 117.944 119.070 -0.134 0.000 2.526 222 H HA 0.071 4.621 4.556 -0.011 0.000 0.274 222 H C -0.366 175.053 175.328 0.151 0.000 0.999 222 H CA -0.169 55.913 56.048 0.057 0.000 1.157 222 H CB 0.248 30.086 29.762 0.126 0.000 1.407 222 H HN 0.361 nan 8.280 nan 0.000 0.568 223 H N -1.343 117.791 119.070 0.107 0.000 2.791 223 H HA -0.130 4.420 4.556 -0.010 0.000 0.302 223 H C -0.309 175.105 175.328 0.144 0.000 1.198 223 H CA 0.240 56.326 56.048 0.063 0.000 1.145 223 H CB -2.107 27.671 29.762 0.027 0.000 1.385 223 H HN 0.057 nan 8.280 nan 0.000 0.409 224 V N 0.961 121.041 119.914 0.276 0.000 2.521 224 V HA 0.013 4.126 4.120 -0.010 0.000 0.286 224 V C 0.966 177.278 176.094 0.363 0.000 1.034 224 V CA 0.095 62.589 62.300 0.324 0.000 1.045 224 V CB 1.109 33.123 31.823 0.318 0.000 0.974 224 V HN 0.376 nan 8.190 nan 0.000 0.480 225 D N 5.502 126.084 120.400 0.302 0.000 2.393 225 D HA 0.374 5.008 4.640 -0.010 0.000 0.232 225 D C -0.734 175.755 176.300 0.315 0.000 1.192 225 D CA -0.049 54.100 54.000 0.249 0.000 0.882 225 D CB 0.103 41.006 40.800 0.172 0.000 1.038 225 D HN 0.513 nan 8.370 nan 0.000 0.499 226 Y N 0.746 121.102 120.300 0.093 0.000 2.597 226 Y HA 0.462 5.008 4.550 -0.007 0.000 0.340 226 Y C -0.226 175.723 175.900 0.082 0.000 1.097 226 Y CA -1.023 57.122 58.100 0.075 0.000 1.037 226 Y CB 1.024 39.507 38.460 0.039 0.000 1.305 226 Y HN -0.006 nan 8.280 nan 0.000 0.463 227 D N 1.057 121.476 120.400 0.031 0.000 2.431 227 D HA 0.142 4.776 4.640 -0.010 0.000 0.235 227 D C -0.276 176.023 176.300 -0.002 0.000 0.980 227 D CA 0.957 54.935 54.000 -0.038 0.000 0.912 227 D CB 0.976 41.799 40.800 0.039 0.000 1.056 227 D HN 0.279 nan 8.370 nan 0.000 0.494 228 V N 1.715 121.726 119.914 0.162 0.000 2.448 228 V HA 0.265 4.378 4.120 -0.010 0.000 0.295 228 V C -0.858 175.472 176.094 0.394 0.000 1.025 228 V CA -0.926 61.498 62.300 0.207 0.000 0.859 228 V CB 2.053 33.944 31.823 0.114 0.000 0.988 228 V HN -0.065 nan 8.190 nan 0.000 0.431 229 F N 4.845 124.954 119.950 0.266 0.000 2.375 229 F HA 0.719 5.241 4.527 -0.007 0.000 0.362 229 F C 0.535 176.406 175.800 0.118 0.000 1.129 229 F CA -0.523 57.631 58.000 0.257 0.000 1.154 229 F CB 0.410 39.558 39.000 0.248 0.000 1.205 229 F HN 0.598 nan 8.300 nan 0.000 0.513 230 A N 4.133 126.928 122.820 -0.041 0.000 2.303 230 A HA 0.695 5.009 4.320 -0.010 0.000 0.317 230 A C -0.514 177.111 177.584 0.068 0.000 1.149 230 A CA -0.449 51.591 52.037 0.005 0.000 0.822 230 A CB 1.130 20.044 19.000 -0.143 0.000 1.131 230 A HN 0.653 nan 8.150 nan 0.000 0.493 231 S N 0.725 116.550 115.700 0.209 0.000 2.548 231 S HA 0.637 5.100 4.470 -0.010 0.000 0.286 231 S C -0.116 174.672 174.600 0.313 0.000 1.098 231 S CA -0.452 57.948 58.200 0.332 0.000 0.930 231 S CB 1.316 64.802 63.200 0.477 0.000 1.070 231 S HN 0.806 nan 8.310 nan 0.000 0.480 232 S N 2.376 118.281 115.700 0.342 0.000 2.592 232 S HA 0.455 4.919 4.470 -0.010 0.000 0.271 232 S C -1.351 173.350 174.600 0.169 0.000 1.326 232 S CA -0.131 58.189 58.200 0.201 0.000 1.024 232 S CB 0.415 63.747 63.200 0.219 0.000 0.921 232 S HN 0.643 nan 8.310 nan 0.000 0.527 233 Y N 2.332 122.553 120.300 -0.131 0.000 2.359 233 Y HA 0.368 4.913 4.550 -0.008 0.000 0.336 233 Y C -2.068 173.731 175.900 -0.169 0.000 1.098 233 Y CA -0.820 57.284 58.100 0.008 0.000 1.272 233 Y CB 0.273 38.743 38.460 0.018 0.000 1.112 233 Y HN 0.630 nan 8.280 nan 0.000 0.481 234 Y N 7.263 127.491 120.300 -0.120 0.000 2.369 234 Y HA 0.373 4.917 4.550 -0.009 0.000 0.337 234 Y C -1.722 173.525 175.900 -1.088 0.000 0.961 234 Y CA -2.729 55.003 58.100 -0.613 0.000 1.186 234 Y CB 1.115 39.324 38.460 -0.417 0.000 1.139 234 Y HN 0.415 nan 8.280 nan 0.000 0.494 235 P HA -0.159 nan 4.420 nan 0.000 0.228 235 P C 0.966 177.904 177.300 -0.603 0.000 1.151 235 P CA 1.259 63.859 63.100 -0.832 0.000 0.770 235 P CB 0.023 31.445 31.700 -0.462 0.000 0.786 236 F N -1.274 118.341 119.950 -0.559 0.000 2.171 236 F HA -0.068 4.454 4.527 -0.009 0.000 0.300 236 F C 2.109 177.530 175.800 -0.632 0.000 1.090 236 F CA 0.900 58.455 58.000 -0.743 0.000 1.293 236 F CB -1.350 36.838 39.000 -1.354 0.000 1.013 236 F HN 0.058 nan 8.300 nan 0.000 0.486 237 W N -2.461 118.775 121.300 -0.105 0.000 2.592 237 W HA 0.231 4.884 4.660 -0.011 0.000 0.306 237 W C 1.032 177.501 176.519 -0.083 0.000 0.991 237 W CA -0.060 57.204 57.345 -0.136 0.000 1.430 237 W CB -1.103 28.224 29.460 -0.222 0.000 1.017 237 W HN 0.190 nan 8.180 nan 0.000 0.557 238 H N 0.340 119.487 119.070 0.127 0.000 2.519 238 H HA 0.373 4.923 4.556 -0.010 0.000 0.289 238 H C 1.508 176.949 175.328 0.188 0.000 1.040 238 H CA 0.351 56.479 56.048 0.134 0.000 1.165 238 H CB 0.096 29.910 29.762 0.088 0.000 1.462 238 H HN 0.053 nan 8.280 nan 0.000 0.555 239 G N 1.046 109.992 108.800 0.243 0.000 2.593 239 G HA2 -0.321 3.633 3.960 -0.010 0.000 0.237 239 G HA3 -0.321 3.633 3.960 -0.010 0.000 0.237 239 G C 0.279 175.348 174.900 0.282 0.000 1.312 239 G CA -0.254 44.975 45.100 0.215 0.000 0.896 239 G HN 0.448 nan 8.290 nan 0.000 0.574 240 T N -1.309 113.362 114.554 0.195 0.000 2.899 240 T HA 0.642 4.986 4.350 -0.010 0.000 0.284 240 T C 1.835 176.584 174.700 0.083 0.000 1.004 240 T CA 0.097 62.285 62.100 0.147 0.000 1.043 240 T CB 1.418 70.329 68.868 0.072 0.000 1.013 240 T HN 0.842 nan 8.240 nan 0.000 0.518 241 L N 0.785 122.013 121.223 0.008 0.000 2.093 241 L HA 0.037 4.370 4.340 -0.010 0.000 0.208 241 L C 2.975 179.784 176.870 -0.101 0.000 1.085 241 L CA 1.265 56.013 54.840 -0.153 0.000 0.755 241 L CB -0.502 41.492 42.059 -0.109 0.000 0.904 241 L HN 0.821 nan 8.230 nan 0.000 0.435 242 K N 0.726 121.103 120.400 -0.038 0.000 2.032 242 K HA -0.266 4.048 4.320 -0.010 0.000 0.209 242 K C 1.913 178.501 176.600 -0.020 0.000 1.048 242 K CA 2.168 58.441 56.287 -0.024 0.000 0.927 242 K CB -0.137 32.359 32.500 -0.006 0.000 0.712 242 K HN 0.245 nan 8.250 nan 0.000 0.441 243 N N 0.538 119.234 118.700 -0.007 0.000 2.058 243 N HA -0.209 4.525 4.740 -0.010 0.000 0.191 243 N C 1.942 177.443 175.510 -0.015 0.000 1.037 243 N CA 1.272 54.320 53.050 -0.002 0.000 0.848 243 N CB -0.245 38.255 38.487 0.021 0.000 1.021 243 N HN 0.170 nan 8.380 nan 0.000 0.422 244 L N 0.703 121.900 121.223 -0.044 0.000 1.997 244 L HA -0.232 4.101 4.340 -0.010 0.000 0.216 244 L C 2.073 178.934 176.870 -0.015 0.000 1.074 244 L CA 2.067 56.871 54.840 -0.061 0.000 0.763 244 L CB -1.338 40.551 42.059 -0.284 0.000 0.890 244 L HN 0.274 nan 8.230 nan 0.000 0.434 245 T N -1.575 112.955 114.554 -0.040 0.000 2.684 245 T HA -0.215 4.129 4.350 -0.010 0.000 0.267 245 T C 2.075 176.781 174.700 0.010 0.000 1.036 245 T CA 1.646 63.740 62.100 -0.010 0.000 1.148 245 T CB -0.448 68.407 68.868 -0.021 0.000 0.863 245 T HN 0.517 nan 8.240 nan 0.000 0.436 246 S N 0.895 116.597 115.700 0.003 0.000 2.356 246 S HA -0.121 4.343 4.470 -0.010 0.000 0.223 246 S C 2.353 176.964 174.600 0.018 0.000 1.032 246 S CA 1.628 59.831 58.200 0.005 0.000 1.005 246 S CB -0.548 62.651 63.200 -0.001 0.000 0.867 246 S HN 0.449 nan 8.310 nan 0.000 0.449 247 V N 0.486 120.419 119.914 0.032 0.000 2.427 247 V HA -0.006 4.108 4.120 -0.010 0.000 0.248 247 V C 2.279 178.431 176.094 0.097 0.000 1.051 247 V CA 1.701 64.041 62.300 0.067 0.000 1.048 247 V CB -1.072 30.785 31.823 0.057 0.000 0.666 247 V HN 0.506 nan 8.190 nan 0.000 0.456 248 L N 0.374 121.666 121.223 0.115 0.000 2.109 248 L HA -0.076 4.258 4.340 -0.010 0.000 0.207 248 L C 2.842 179.732 176.870 0.033 0.000 1.086 248 L CA 1.911 56.806 54.840 0.090 0.000 0.760 248 L CB -1.063 41.082 42.059 0.143 0.000 0.910 248 L HN 0.321 nan 8.230 nan 0.000 0.437 249 T N -1.221 113.350 114.554 0.029 0.000 2.788 249 T HA -0.198 4.146 4.350 -0.010 0.000 0.268 249 T C 2.166 176.860 174.700 -0.009 0.000 1.044 249 T CA 1.709 63.816 62.100 0.012 0.000 1.139 249 T CB -0.102 68.770 68.868 0.007 0.000 0.867 249 T HN 0.274 nan 8.240 nan 0.000 0.454 250 S N 0.389 116.081 115.700 -0.013 0.000 2.368 250 S HA -0.093 4.371 4.470 -0.010 0.000 0.224 250 S C 2.166 176.747 174.600 -0.032 0.000 1.029 250 S CA 1.030 59.213 58.200 -0.029 0.000 0.988 250 S CB -0.461 62.730 63.200 -0.015 0.000 0.838 250 S HN 0.300 nan 8.310 nan 0.000 0.462 251 V N 2.323 122.211 119.914 -0.043 0.000 2.295 251 V HA -0.146 3.968 4.120 -0.010 0.000 0.246 251 V C 2.908 179.029 176.094 0.044 0.000 1.049 251 V CA 1.819 64.102 62.300 -0.029 0.000 1.024 251 V CB -1.480 30.088 31.823 -0.426 0.000 0.648 251 V HN 0.615 nan 8.190 nan 0.000 0.447 252 A N 0.099 122.923 122.820 0.005 0.000 1.865 252 A HA -0.277 4.037 4.320 -0.010 0.000 0.217 252 A C 2.019 179.596 177.584 -0.012 0.000 1.191 252 A CA 2.234 54.283 52.037 0.019 0.000 0.623 252 A CB -0.756 18.259 19.000 0.026 0.000 0.826 252 A HN 0.537 nan 8.150 nan 0.000 0.444 253 D N -0.667 119.709 120.400 -0.041 0.000 2.097 253 D HA -0.085 4.549 4.640 -0.010 0.000 0.195 253 D C 2.097 178.305 176.300 -0.154 0.000 0.989 253 D CA 1.960 55.913 54.000 -0.077 0.000 0.827 253 D CB -0.700 40.056 40.800 -0.074 0.000 0.966 253 D HN 0.443 nan 8.370 nan 0.000 0.456 254 T N -0.624 113.782 114.554 -0.248 0.000 2.857 254 T HA -0.107 4.237 4.350 -0.010 0.000 0.266 254 T C 1.298 175.563 174.700 -0.724 0.000 1.048 254 T CA 0.928 62.692 62.100 -0.559 0.000 1.139 254 T CB -0.183 68.185 68.868 -0.832 0.000 0.874 254 T HN 0.234 nan 8.240 nan 0.000 0.455 255 Y N 0.029 120.252 120.300 -0.128 0.000 2.481 255 Y HA 0.467 5.015 4.550 -0.003 0.000 0.247 255 Y C 1.647 177.496 175.900 -0.084 0.000 1.151 255 Y CA -0.568 57.458 58.100 -0.123 0.000 1.238 255 Y CB 0.228 38.626 38.460 -0.103 0.000 1.179 255 Y HN 0.246 nan 8.280 nan 0.000 0.524 256 G N 1.304 110.113 108.800 0.015 0.000 2.272 256 G HA2 -0.236 3.718 3.960 -0.010 0.000 0.280 256 G HA3 -0.236 3.718 3.960 -0.010 0.000 0.280 256 G C -0.237 174.664 174.900 0.003 0.000 1.067 256 G CA -0.147 44.955 45.100 0.003 0.000 0.902 256 G HN 0.038 nan 8.290 nan 0.000 0.500 257 K N -0.025 120.386 120.400 0.018 0.000 2.156 257 K HA 0.484 4.798 4.320 -0.010 0.000 0.250 257 K C 0.788 177.413 176.600 0.042 0.000 0.955 257 K CA -0.706 55.581 56.287 0.001 0.000 0.855 257 K CB 1.477 33.993 32.500 0.027 0.000 1.101 257 K HN 0.356 nan 8.250 nan 0.000 0.434 258 K N 0.545 120.973 120.400 0.047 0.000 2.168 258 K HA 0.335 4.649 4.320 -0.010 0.000 0.258 258 K C 0.188 176.864 176.600 0.125 0.000 1.010 258 K CA -0.617 55.713 56.287 0.071 0.000 0.929 258 K CB 0.770 33.302 32.500 0.053 0.000 0.998 258 K HN 0.439 nan 8.250 nan 0.000 0.479 259 V N -1.162 118.824 119.914 0.119 0.000 3.007 259 V HA 0.767 4.880 4.120 -0.010 0.000 0.311 259 V C -0.741 175.423 176.094 0.116 0.000 1.120 259 V CA -1.094 61.305 62.300 0.165 0.000 0.980 259 V CB 1.690 33.617 31.823 0.174 0.000 1.033 259 V HN 1.006 nan 8.190 nan 0.000 0.429 260 M N 1.931 121.608 119.600 0.129 0.000 2.833 260 M HA 0.806 5.280 4.480 -0.010 0.000 0.270 260 M C -2.100 174.273 176.300 0.121 0.000 1.209 260 M CA -0.784 54.568 55.300 0.085 0.000 0.826 260 M CB 2.012 34.631 32.600 0.032 0.000 1.657 260 M HN 0.401 nan 8.290 nan 0.000 0.492 261 V N 2.328 122.319 119.914 0.129 0.000 2.364 261 V HA 0.557 4.671 4.120 -0.010 0.000 0.272 261 V C 0.894 177.075 176.094 0.145 0.000 1.036 261 V CA 0.336 62.722 62.300 0.143 0.000 0.880 261 V CB 0.819 32.739 31.823 0.161 0.000 0.991 261 V HN 1.012 nan 8.190 nan 0.000 0.460 262 A N 4.401 127.208 122.820 -0.023 0.000 2.132 262 A HA 0.695 5.009 4.320 -0.010 0.000 0.213 262 A C 1.016 178.556 177.584 -0.074 0.000 1.154 262 A CA 0.853 52.745 52.037 -0.242 0.000 0.753 262 A CB 0.197 18.696 19.000 -0.835 0.000 0.826 262 A HN 1.182 nan 8.150 nan 0.000 0.469 263 A N -1.391 121.442 122.820 0.021 0.000 2.480 263 A HA 0.623 4.937 4.320 -0.010 0.000 0.289 263 A C -0.516 176.950 177.584 -0.197 0.000 1.044 263 A CA 0.123 52.202 52.037 0.070 0.000 0.761 263 A CB 0.887 19.928 19.000 0.069 0.000 1.289 263 A HN 0.274 nan 8.150 nan 0.000 0.401 264 T N 0.547 115.025 114.554 -0.127 0.000 2.853 264 T HA 0.856 5.199 4.350 -0.010 0.000 0.311 264 T C -0.711 173.800 174.700 -0.315 0.000 1.307 264 T CA 0.414 62.330 62.100 -0.306 0.000 1.019 264 T CB 1.489 70.329 68.868 -0.046 0.000 1.264 264 T HN 2.218 nan 8.240 nan 0.000 0.497 265 S N 1.919 117.510 115.700 -0.181 0.000 2.636 265 S HA 0.810 5.274 4.470 -0.010 0.000 0.268 265 S C -2.087 172.634 174.600 0.201 0.000 1.159 265 S CA -0.775 57.278 58.200 -0.245 0.000 0.815 265 S CB 1.708 64.973 63.200 0.108 0.000 1.130 265 S HN 0.820 nan 8.310 nan 0.000 0.471 266 Y N 0.463 120.919 120.300 0.260 0.000 2.638 266 Y HA 0.581 5.125 4.550 -0.010 0.000 0.335 266 Y C -0.485 175.651 175.900 0.392 0.000 1.155 266 Y CA -0.089 58.181 58.100 0.283 0.000 1.046 266 Y CB 1.950 40.505 38.460 0.159 0.000 1.303 266 Y HN 1.102 nan 8.280 nan 0.000 0.460 267 T N 0.836 115.308 114.554 -0.136 0.000 2.794 267 T HA 0.179 4.523 4.350 -0.010 0.000 0.296 267 T C 0.132 174.889 174.700 0.095 0.000 0.949 267 T CA -0.172 61.880 62.100 -0.080 0.000 1.101 267 T CB 0.312 68.996 68.868 -0.307 0.000 0.905 267 T HN 0.678 nan 8.240 nan 0.000 0.516 268 Y N 1.073 121.433 120.300 0.101 0.000 2.478 268 Y HA 0.485 5.028 4.550 -0.011 0.000 0.261 268 Y C 0.621 176.541 175.900 0.034 0.000 1.127 268 Y CA -0.412 57.739 58.100 0.085 0.000 1.288 268 Y CB 0.143 38.636 38.460 0.054 0.000 1.084 268 Y HN 0.770 nan 8.280 nan 0.000 0.530 269 T N -0.757 113.490 114.554 -0.512 0.000 2.853 269 T HA 0.628 4.972 4.350 -0.010 0.000 0.311 269 T C 0.195 174.753 174.700 -0.238 0.000 1.307 269 T CA -0.183 61.692 62.100 -0.375 0.000 1.019 269 T CB 1.440 69.981 68.868 -0.546 0.000 1.264 269 T HN 0.188 nan 8.240 nan 0.000 0.497 270 A N 1.455 124.200 122.820 -0.125 0.000 2.195 270 A HA 0.340 4.654 4.320 -0.010 0.000 0.210 270 A C 0.772 178.324 177.584 -0.053 0.000 1.165 270 A CA 0.225 52.205 52.037 -0.095 0.000 0.806 270 A CB -0.355 18.606 19.000 -0.065 0.000 0.847 270 A HN 0.784 nan 8.150 nan 0.000 0.482 271 E N 0.999 121.197 120.200 -0.002 0.000 2.384 271 E HA 0.118 4.462 4.350 -0.010 0.000 0.266 271 E C -1.072 175.588 176.600 0.101 0.000 1.012 271 E CA -0.401 56.051 56.400 0.087 0.000 0.901 271 E CB 0.394 30.224 29.700 0.217 0.000 0.967 271 E HN 0.222 nan 8.360 nan 0.000 0.435 272 D N 2.879 123.283 120.400 0.007 0.000 2.347 272 D HA 0.213 4.847 4.640 -0.010 0.000 0.235 272 D C 0.611 176.768 176.300 -0.238 0.000 1.149 272 D CA -0.279 53.678 54.000 -0.072 0.000 0.850 272 D CB 1.108 41.874 40.800 -0.056 0.000 1.061 272 D HN 0.536 nan 8.370 nan 0.000 0.487 273 G N 3.004 111.453 108.800 -0.585 0.000 2.813 273 G HA2 -0.092 3.862 3.960 -0.010 0.000 0.209 273 G HA3 -0.092 3.862 3.960 -0.010 0.000 0.209 273 G C 0.751 175.339 174.900 -0.520 0.000 1.150 273 G CA 0.420 44.782 45.100 -1.229 0.000 0.785 273 G HN 0.623 nan 8.290 nan 0.000 0.535 274 D N -2.608 117.677 120.400 -0.191 0.000 2.525 274 D HA 0.187 4.821 4.640 -0.010 0.000 0.231 274 D C 1.500 177.917 176.300 0.195 0.000 1.216 274 D CA 0.751 54.783 54.000 0.054 0.000 0.813 274 D CB -0.254 40.692 40.800 0.244 0.000 1.108 274 D HN 0.430 nan 8.370 nan 0.000 0.524 275 G N 0.327 109.195 108.800 0.114 0.000 2.213 275 G HA2 -0.257 3.697 3.960 -0.010 0.000 0.226 275 G HA3 -0.257 3.697 3.960 -0.010 0.000 0.226 275 G C -0.122 174.890 174.900 0.186 0.000 0.992 275 G CA 0.138 45.326 45.100 0.147 0.000 0.632 275 G HN 0.680 nan 8.290 nan 0.000 0.511 276 H N 0.850 119.979 119.070 0.099 0.000 2.556 276 H HA 0.532 5.082 4.556 -0.010 0.000 0.310 276 H C 1.135 176.409 175.328 -0.091 0.000 1.057 276 H CA 0.114 56.148 56.048 -0.023 0.000 1.264 276 H CB 0.729 30.345 29.762 -0.243 0.000 1.404 276 H HN 0.468 nan 8.280 nan 0.000 0.462 277 G N 4.453 113.179 108.800 -0.122 0.000 2.187 277 G HA2 -0.183 3.771 3.960 -0.010 0.000 0.239 277 G HA3 -0.183 3.771 3.960 -0.010 0.000 0.239 277 G C -0.152 174.704 174.900 -0.074 0.000 1.200 277 G CA -0.391 44.649 45.100 -0.101 0.000 0.888 277 G HN 0.709 nan 8.290 nan 0.000 0.482 278 N N 1.046 119.671 118.700 -0.126 0.000 2.515 278 N HA 0.219 4.953 4.740 -0.010 0.000 0.279 278 N C 1.718 177.076 175.510 -0.254 0.000 1.164 278 N CA -0.418 52.526 53.050 -0.176 0.000 0.982 278 N CB 1.130 39.529 38.487 -0.147 0.000 1.170 278 N HN 0.391 nan 8.380 nan 0.000 0.474 279 T N 0.113 114.489 114.554 -0.296 0.000 2.788 279 T HA 0.037 4.381 4.350 -0.010 0.000 0.268 279 T C 0.569 175.044 174.700 -0.375 0.000 1.044 279 T CA 1.228 63.131 62.100 -0.329 0.000 1.139 279 T CB 0.043 68.737 68.868 -0.291 0.000 0.867 279 T HN 0.689 nan 8.240 nan 0.000 0.454 280 A N 0.953 123.498 122.820 -0.459 0.000 2.594 280 A HA 0.679 4.993 4.320 -0.010 0.000 0.295 280 A C -3.062 174.250 177.584 -0.453 0.000 1.071 280 A CA -1.787 49.863 52.037 -0.646 0.000 0.685 280 A CB 1.357 19.524 19.000 -1.388 0.000 1.285 280 A HN -0.039 nan 8.150 nan 0.000 0.405 281 P HA 0.585 nan 4.420 nan 0.000 0.282 281 P C -1.055 176.077 177.300 -0.280 0.000 1.249 281 P CA -0.224 62.641 63.100 -0.392 0.000 0.806 281 P CB 1.033 32.577 31.700 -0.260 0.000 0.984 282 K N 1.047 121.294 120.400 -0.255 0.000 2.508 282 K HA 0.286 4.599 4.320 -0.010 0.000 0.260 282 K C -0.410 176.128 176.600 -0.104 0.000 0.949 282 K CA -0.928 55.261 56.287 -0.164 0.000 0.834 282 K CB 2.212 34.615 32.500 -0.162 0.000 1.365 282 K HN 0.377 nan 8.250 nan 0.000 0.437 283 N N 0.148 118.806 118.700 -0.070 0.000 2.294 283 N HA -0.058 4.676 4.740 -0.010 0.000 0.263 283 N C 0.832 176.329 175.510 -0.022 0.000 1.281 283 N CA 1.819 54.845 53.050 -0.039 0.000 0.846 283 N CB 0.202 38.670 38.487 -0.031 0.000 1.061 283 N HN 0.767 nan 8.380 nan 0.000 0.478 284 G N 1.686 110.484 108.800 -0.004 0.000 2.241 284 G HA2 -0.293 3.661 3.960 -0.010 0.000 0.244 284 G HA3 -0.293 3.661 3.960 -0.010 0.000 0.244 284 G C -0.058 174.868 174.900 0.042 0.000 0.998 284 G CA -0.111 45.002 45.100 0.020 0.000 0.621 284 G HN 0.631 nan 8.290 nan 0.000 0.519 285 Q N 1.269 121.080 119.800 0.018 0.000 2.327 285 Q HA 0.486 4.820 4.340 -0.010 0.000 0.254 285 Q C 0.002 176.024 176.000 0.037 0.000 0.952 285 Q CA 0.218 56.029 55.803 0.014 0.000 0.884 285 Q CB 0.772 29.444 28.738 -0.109 0.000 1.224 285 Q HN 0.230 nan 8.270 nan 0.000 0.422 286 T N 3.555 118.141 114.554 0.053 0.000 2.799 286 T HA 0.233 4.577 4.350 -0.010 0.000 0.296 286 T C -0.141 174.631 174.700 0.120 0.000 0.947 286 T CA 0.021 62.160 62.100 0.066 0.000 1.141 286 T CB -0.006 68.891 68.868 0.048 0.000 0.891 286 T HN 0.327 nan 8.240 nan 0.000 0.533 287 L N 4.479 125.783 121.223 0.135 0.000 2.457 287 L HA 0.361 4.695 4.340 -0.010 0.000 0.252 287 L C 0.776 177.752 176.870 0.177 0.000 1.132 287 L CA -0.695 54.282 54.840 0.229 0.000 0.938 287 L CB 0.624 42.794 42.059 0.185 0.000 1.246 287 L HN 0.440 nan 8.230 nan 0.000 0.476 288 N N 0.613 119.391 118.700 0.130 0.000 2.494 288 N HA 0.029 4.762 4.740 -0.010 0.000 0.182 288 N C 0.096 175.624 175.510 0.031 0.000 1.076 288 N CA 0.589 53.673 53.050 0.056 0.000 0.908 288 N CB 0.185 38.681 38.487 0.016 0.000 0.967 288 N HN 0.495 nan 8.380 nan 0.000 0.449 289 N N 0.362 119.087 118.700 0.042 0.000 2.335 289 N HA 0.353 5.086 4.740 -0.010 0.000 0.304 289 N C -2.686 172.941 175.510 0.195 0.000 1.135 289 N CA -1.324 51.732 53.050 0.010 0.000 0.817 289 N CB 1.880 40.191 38.487 -0.295 0.000 1.294 289 N HN -0.134 nan 8.380 nan 0.000 0.497 290 P HA 0.007 nan 4.420 nan 0.000 0.267 290 P C -0.190 177.265 177.300 0.258 0.000 1.200 290 P CA -0.118 63.083 63.100 0.168 0.000 0.772 290 P CB 0.617 32.389 31.700 0.119 0.000 0.855 291 V N 3.034 123.057 119.914 0.181 0.000 2.071 291 V HA 0.197 4.311 4.120 -0.010 0.000 0.254 291 V C 0.706 176.870 176.094 0.117 0.000 1.456 291 V CA 0.439 62.819 62.300 0.135 0.000 1.383 291 V CB -1.356 30.474 31.823 0.012 0.000 1.433 291 V HN 0.792 nan 8.190 nan 0.000 0.499 292 T N -1.273 113.389 114.554 0.179 0.000 2.787 292 T HA 0.453 4.797 4.350 -0.010 0.000 0.297 292 T C 0.771 175.592 174.700 0.203 0.000 1.221 292 T CA -0.445 61.751 62.100 0.160 0.000 1.006 292 T CB 1.713 70.648 68.868 0.112 0.000 1.328 292 T HN -0.205 nan 8.240 nan 0.000 0.509 293 V N 1.067 121.082 119.914 0.168 0.000 2.332 293 V HA -0.162 3.952 4.120 -0.010 0.000 0.248 293 V C 2.976 179.081 176.094 0.018 0.000 1.055 293 V CA 1.764 64.119 62.300 0.092 0.000 1.038 293 V CB -0.837 30.986 31.823 0.001 0.000 0.651 293 V HN 0.808 nan 8.190 nan 0.000 0.450 294 Q N 0.337 120.126 119.800 -0.018 0.000 2.050 294 Q HA -0.153 4.181 4.340 -0.010 0.000 0.202 294 Q C 2.421 178.358 176.000 -0.105 0.000 0.980 294 Q CA 2.133 57.856 55.803 -0.133 0.000 0.840 294 Q CB -1.064 27.597 28.738 -0.128 0.000 0.898 294 Q HN 0.664 nan 8.270 nan 0.000 0.424 295 G N 0.646 109.457 108.800 0.019 0.000 2.446 295 G HA2 -0.336 3.618 3.960 -0.010 0.000 0.217 295 G HA3 -0.336 3.618 3.960 -0.010 0.000 0.217 295 G C 1.353 176.262 174.900 0.016 0.000 1.168 295 G CA 1.010 46.136 45.100 0.044 0.000 0.771 295 G HN 0.436 nan 8.290 nan 0.000 0.551 296 Q N 0.207 120.120 119.800 0.189 0.000 2.061 296 Q HA -0.097 4.237 4.340 -0.010 0.000 0.204 296 Q C 2.856 178.894 176.000 0.062 0.000 0.984 296 Q CA 1.757 57.716 55.803 0.259 0.000 0.846 296 Q CB -0.364 28.578 28.738 0.340 0.000 0.902 296 Q HN 0.401 nan 8.270 nan 0.000 0.421 297 A N 1.306 124.107 122.820 -0.031 0.000 1.908 297 A HA -0.257 4.056 4.320 -0.010 0.000 0.218 297 A C 1.780 179.289 177.584 -0.125 0.000 1.181 297 A CA 1.776 53.745 52.037 -0.112 0.000 0.627 297 A CB -0.815 18.088 19.000 -0.161 0.000 0.818 297 A HN 0.505 nan 8.150 nan 0.000 0.445 298 N N 0.614 119.224 118.700 -0.149 0.000 2.061 298 N HA -0.172 4.561 4.740 -0.010 0.000 0.193 298 N C 1.865 177.304 175.510 -0.119 0.000 1.030 298 N CA 1.798 54.776 53.050 -0.119 0.000 0.856 298 N CB -0.700 37.728 38.487 -0.097 0.000 1.023 298 N HN 0.501 nan 8.380 nan 0.000 0.424 299 A N 0.682 123.389 122.820 -0.187 0.000 1.933 299 A HA -0.062 4.252 4.320 -0.010 0.000 0.218 299 A C 2.523 180.078 177.584 -0.049 0.000 1.175 299 A CA 1.344 53.246 52.037 -0.224 0.000 0.628 299 A CB -0.651 18.027 19.000 -0.537 0.000 0.814 299 A HN 0.126 nan 8.150 nan 0.000 0.444 300 V N 0.329 120.245 119.914 0.004 0.000 2.379 300 V HA -0.185 3.929 4.120 -0.010 0.000 0.245 300 V C 2.698 178.793 176.094 0.002 0.000 1.044 300 V CA 1.920 64.254 62.300 0.056 0.000 1.036 300 V CB -0.839 31.008 31.823 0.040 0.000 0.664 300 V HN 0.629 nan 8.190 nan 0.000 0.453 301 R N 0.589 121.061 120.500 -0.047 0.000 2.081 301 R HA -0.198 4.136 4.340 -0.010 0.000 0.235 301 R C 1.864 178.144 176.300 -0.033 0.000 1.131 301 R CA 2.200 58.272 56.100 -0.046 0.000 0.960 301 R CB -0.690 29.582 30.300 -0.047 0.000 0.856 301 R HN 0.492 nan 8.270 nan 0.000 0.436 302 D N 0.230 120.612 120.400 -0.031 0.000 2.117 302 D HA -0.128 4.506 4.640 -0.010 0.000 0.198 302 D C 1.853 178.136 176.300 -0.028 0.000 0.982 302 D CA 1.001 54.982 54.000 -0.031 0.000 0.828 302 D CB -0.353 40.426 40.800 -0.035 0.000 0.967 302 D HN 0.104 nan 8.370 nan 0.000 0.464 303 V N 0.766 120.683 119.914 0.005 0.000 2.358 303 V HA -0.191 3.923 4.120 -0.010 0.000 0.246 303 V C 2.237 178.360 176.094 0.047 0.000 1.047 303 V CA 1.113 63.418 62.300 0.008 0.000 1.035 303 V CB -0.312 31.573 31.823 0.104 0.000 0.658 303 V HN 0.120 nan 8.190 nan 0.000 0.452 304 I N -0.061 120.552 120.570 0.071 0.000 2.163 304 I HA -0.302 3.861 4.170 -0.010 0.000 0.243 304 I C 2.588 178.660 176.117 -0.075 0.000 1.085 304 I CA 2.124 63.459 61.300 0.058 0.000 1.347 304 I CB -0.410 37.587 38.000 -0.005 0.000 1.044 304 I HN 0.404 nan 8.210 nan 0.000 0.408 305 Q N 1.146 120.900 119.800 -0.077 0.000 2.061 305 Q HA -0.206 4.128 4.340 -0.010 0.000 0.204 305 Q C 2.156 178.125 176.000 -0.052 0.000 0.984 305 Q CA 2.407 58.160 55.803 -0.083 0.000 0.846 305 Q CB -0.344 28.357 28.738 -0.062 0.000 0.902 305 Q HN 0.514 nan 8.270 nan 0.000 0.421 306 A N -0.862 121.933 122.820 -0.043 0.000 1.969 306 A HA -0.086 4.228 4.320 -0.010 0.000 0.218 306 A C 2.182 179.767 177.584 0.002 0.000 1.169 306 A CA 1.562 53.570 52.037 -0.048 0.000 0.635 306 A CB -0.470 18.457 19.000 -0.120 0.000 0.810 306 A HN 0.281 nan 8.150 nan 0.000 0.445 307 V N -1.073 118.880 119.914 0.065 0.000 2.446 307 V HA -0.121 3.993 4.120 -0.010 0.000 0.244 307 V C 2.682 178.888 176.094 0.187 0.000 1.039 307 V CA 1.890 64.285 62.300 0.159 0.000 1.045 307 V CB -0.574 31.418 31.823 0.281 0.000 0.681 307 V HN 0.611 nan 8.190 nan 0.000 0.459 308 S N 0.303 116.073 115.700 0.118 0.000 2.370 308 S HA -0.255 4.209 4.470 -0.010 0.000 0.226 308 S C 1.658 176.276 174.600 0.030 0.000 1.033 308 S CA 1.879 60.097 58.200 0.030 0.000 1.011 308 S CB -0.512 62.565 63.200 -0.205 0.000 0.852 308 S HN 0.617 nan 8.310 nan 0.000 0.457 309 D N 0.703 121.108 120.400 0.007 0.000 2.384 309 D HA -0.031 4.603 4.640 -0.010 0.000 0.222 309 D C 1.648 177.961 176.300 0.021 0.000 0.976 309 D CA 0.371 54.373 54.000 0.004 0.000 0.915 309 D CB -0.214 40.580 40.800 -0.010 0.000 0.896 309 D HN 0.298 nan 8.370 nan 0.000 0.523 310 V N -0.370 119.572 119.914 0.046 0.000 2.809 310 V HA 0.102 4.216 4.120 -0.010 0.000 0.256 310 V C 1.611 177.732 176.094 0.045 0.000 1.080 310 V CA 1.073 63.402 62.300 0.048 0.000 1.102 310 V CB -0.710 31.155 31.823 0.070 0.000 0.705 310 V HN 0.430 nan 8.190 nan 0.000 0.475 311 G N -0.132 108.698 108.800 0.051 0.000 2.466 311 G HA2 -0.251 3.703 3.960 -0.010 0.000 0.218 311 G HA3 -0.251 3.703 3.960 -0.010 0.000 0.218 311 G C 0.658 175.596 174.900 0.064 0.000 1.237 311 G CA 0.200 45.327 45.100 0.045 0.000 0.954 311 G HN 0.094 nan 8.290 nan 0.000 0.580 312 E N 0.155 120.385 120.200 0.050 0.000 2.108 312 E HA -0.211 4.133 4.350 -0.010 0.000 0.203 312 E C 2.928 179.567 176.600 0.064 0.000 1.022 312 E CA 2.722 59.154 56.400 0.054 0.000 0.823 312 E CB -0.747 28.975 29.700 0.037 0.000 0.744 312 E HN 1.159 nan 8.360 nan 0.000 0.456 313 A N 0.354 123.210 122.820 0.059 0.000 2.119 313 A HA 0.069 4.383 4.320 -0.010 0.000 0.217 313 A C 1.539 179.170 177.584 0.078 0.000 1.153 313 A CA 0.935 53.008 52.037 0.060 0.000 0.692 313 A CB -0.358 18.672 19.000 0.050 0.000 0.799 313 A HN 0.201 nan 8.150 nan 0.000 0.458 314 G N 0.551 109.415 108.800 0.106 0.000 2.439 314 G HA2 0.408 4.362 3.960 -0.010 0.000 0.298 314 G HA3 0.408 4.362 3.960 -0.010 0.000 0.298 314 G C 0.699 175.687 174.900 0.147 0.000 1.044 314 G CA 0.137 45.325 45.100 0.148 0.000 1.168 314 G HN 0.654 nan 8.290 nan 0.000 0.433 315 I N 0.895 121.454 120.570 -0.017 0.000 3.526 315 I HA 0.558 4.722 4.170 -0.010 0.000 0.294 315 I C 0.812 176.515 176.117 -0.690 0.000 1.229 315 I CA 0.127 61.315 61.300 -0.186 0.000 1.408 315 I CB 0.650 38.591 38.000 -0.097 0.000 1.127 315 I HN 0.481 nan 8.210 nan 0.000 0.439 316 G N 0.419 108.757 108.800 -0.771 0.000 2.349 316 G HA2 0.507 4.461 3.960 -0.010 0.000 0.294 316 G HA3 0.507 4.461 3.960 -0.010 0.000 0.294 316 G C -1.918 172.728 174.900 -0.424 0.000 1.380 316 G CA -0.397 43.997 45.100 -1.177 0.000 0.811 316 G HN -0.086 nan 8.290 nan 0.000 0.519 317 V N 0.066 119.818 119.914 -0.270 0.000 2.638 317 V HA 0.673 4.787 4.120 -0.010 0.000 0.306 317 V C -1.283 174.791 176.094 -0.033 0.000 1.052 317 V CA -0.630 61.711 62.300 0.069 0.000 0.885 317 V CB 1.659 33.648 31.823 0.277 0.000 0.999 317 V HN 0.580 nan 8.190 nan 0.000 0.424 318 F N 3.443 123.443 119.950 0.084 0.000 2.444 318 F HA 0.482 5.002 4.527 -0.011 0.000 0.342 318 F C -0.253 175.700 175.800 0.255 0.000 1.121 318 F CA -0.726 57.358 58.000 0.141 0.000 0.997 318 F CB 1.243 40.285 39.000 0.069 0.000 1.130 318 F HN 0.475 nan 8.300 nan 0.000 0.454 319 Y N 3.160 123.690 120.300 0.383 0.000 2.359 319 Y HA 0.142 4.685 4.550 -0.011 0.000 0.334 319 Y C -0.635 175.526 175.900 0.434 0.000 1.058 319 Y CA -0.994 57.349 58.100 0.404 0.000 1.244 319 Y CB 0.466 39.183 38.460 0.428 0.000 1.187 319 Y HN 0.656 nan 8.280 nan 0.000 0.510 320 W N 7.985 129.368 121.300 0.139 0.000 2.358 320 W HA 0.287 4.941 4.660 -0.011 0.000 0.307 320 W C -0.316 176.466 176.519 0.438 0.000 1.203 320 W CA -0.535 56.989 57.345 0.299 0.000 1.279 320 W CB 0.220 29.878 29.460 0.329 0.000 1.264 320 W HN 0.656 nan 8.180 nan 0.000 0.474 321 E N 5.242 125.329 120.200 -0.189 0.000 2.252 321 E HA -0.207 4.137 4.350 -0.010 0.000 0.199 321 E C -1.870 174.890 176.600 0.267 0.000 1.352 321 E CA 0.563 56.850 56.400 -0.187 0.000 0.682 321 E CB -0.926 28.413 29.700 -0.601 0.000 1.142 321 E HN 0.485 nan 8.360 nan 0.000 0.367 322 P HA 0.061 nan 4.420 nan 0.000 0.249 322 P C 0.361 177.844 177.300 0.306 0.000 1.241 322 P CA 0.867 64.150 63.100 0.304 0.000 0.781 322 P CB 0.473 32.241 31.700 0.114 0.000 1.088 323 A N -1.858 121.082 122.820 0.201 0.000 2.515 323 A HA 0.156 4.470 4.320 -0.010 0.000 0.253 323 A C -0.147 177.593 177.584 0.260 0.000 0.863 323 A CA -0.416 51.712 52.037 0.152 0.000 1.124 323 A CB -0.763 17.987 19.000 -0.416 0.000 1.214 323 A HN 0.077 nan 8.150 nan 0.000 0.470 324 W N 3.199 124.584 121.300 0.143 0.000 1.564 324 W HA 0.357 5.011 4.660 -0.011 0.000 0.448 324 W C 0.257 176.909 176.519 0.221 0.000 0.601 324 W CA -1.235 56.198 57.345 0.147 0.000 2.326 324 W CB -0.563 28.945 29.460 0.079 0.000 1.355 324 W HN 0.480 nan 8.180 nan 0.000 0.382 325 I N 0.631 121.521 120.570 0.533 0.000 2.886 325 I HA 0.424 4.587 4.170 -0.010 0.000 0.299 325 I C -1.903 174.439 176.117 0.375 0.000 1.044 325 I CA -2.449 59.121 61.300 0.450 0.000 1.310 325 I CB -0.180 38.047 38.000 0.379 0.000 1.441 325 I HN -0.147 nan 8.210 nan 0.000 0.578 326 P HA -0.038 nan 4.420 nan 0.000 0.266 326 P C 0.876 178.303 177.300 0.212 0.000 1.195 326 P CA -0.200 63.031 63.100 0.219 0.000 0.768 326 P CB 0.642 32.377 31.700 0.059 0.000 0.838 327 V N 0.639 120.715 119.914 0.270 0.000 3.217 327 V HA 0.325 4.439 4.120 -0.010 0.000 0.264 327 V C 0.826 176.955 176.094 0.058 0.000 1.135 327 V CA 1.141 63.543 62.300 0.170 0.000 1.142 327 V CB -1.187 30.760 31.823 0.206 0.000 0.754 327 V HN 0.711 nan 8.190 nan 0.000 0.484 328 G N -0.293 108.530 108.800 0.039 0.000 2.338 328 G HA2 0.455 4.409 3.960 -0.010 0.000 0.295 328 G HA3 0.455 4.409 3.960 -0.010 0.000 0.295 328 G C -3.551 171.301 174.900 -0.080 0.000 1.461 328 G CA -0.471 44.605 45.100 -0.040 0.000 0.817 328 G HN 0.077 nan 8.290 nan 0.000 0.556 329 P HA 0.345 nan 4.420 nan 0.000 0.272 329 P C 0.980 178.123 177.300 -0.262 0.000 1.240 329 P CA 0.566 63.539 63.100 -0.212 0.000 0.791 329 P CB 1.383 32.931 31.700 -0.255 0.000 0.978 330 A N 1.486 124.217 122.820 -0.147 0.000 2.019 330 A HA -0.204 4.110 4.320 -0.010 0.000 0.219 330 A C 2.062 179.620 177.584 -0.043 0.000 1.164 330 A CA 1.449 53.449 52.037 -0.061 0.000 0.644 330 A CB -1.726 17.262 19.000 -0.020 0.000 0.805 330 A HN 0.802 nan 8.150 nan 0.000 0.449 331 H N -0.072 118.997 119.070 -0.002 0.000 2.462 331 H HA -0.039 4.511 4.556 -0.010 0.000 0.292 331 H C 1.343 176.665 175.328 -0.011 0.000 1.049 331 H CA 1.117 57.163 56.048 -0.002 0.000 1.334 331 H CB -0.323 29.440 29.762 0.001 0.000 1.404 331 H HN 0.611 nan 8.280 nan 0.000 0.544 332 R N 1.591 121.877 120.500 -0.357 0.000 3.351 332 R HA 0.191 4.525 4.340 -0.010 0.000 0.296 332 R C 1.278 177.473 176.300 -0.174 0.000 1.427 332 R CA -0.221 55.760 56.100 -0.197 0.000 1.257 332 R CB -0.308 29.869 30.300 -0.206 0.000 1.378 332 R HN 0.241 nan 8.270 nan 0.000 0.610 333 L N 0.851 122.008 121.223 -0.111 0.000 1.991 333 L HA -0.263 4.071 4.340 -0.010 0.000 0.221 333 L C 1.468 178.227 176.870 -0.184 0.000 1.079 333 L CA 1.915 56.697 54.840 -0.098 0.000 0.778 333 L CB -0.076 41.989 42.059 0.008 0.000 0.893 333 L HN 0.446 nan 8.230 nan 0.000 0.437 334 E N -0.385 119.750 120.200 -0.108 0.000 2.204 334 E HA -0.229 4.115 4.350 -0.010 0.000 0.194 334 E C 2.003 178.517 176.600 -0.143 0.000 0.989 334 E CA 0.820 57.161 56.400 -0.098 0.000 0.824 334 E CB -0.074 29.601 29.700 -0.042 0.000 0.756 334 E HN 0.310 nan 8.360 nan 0.000 0.477 335 K N 1.111 121.416 120.400 -0.157 0.000 2.103 335 K HA -0.010 4.304 4.320 -0.010 0.000 0.204 335 K C 1.645 178.080 176.600 -0.276 0.000 1.052 335 K CA 0.670 56.862 56.287 -0.159 0.000 0.945 335 K CB -0.027 32.404 32.500 -0.116 0.000 0.722 335 K HN -0.032 nan 8.250 nan 0.000 0.443 336 N N 0.813 119.244 118.700 -0.450 0.000 2.120 336 N HA -0.130 4.604 4.740 -0.010 0.000 0.188 336 N C 1.356 176.110 175.510 -1.260 0.000 1.024 336 N CA 1.131 53.669 53.050 -0.855 0.000 0.852 336 N CB -0.104 37.765 38.487 -1.030 0.000 1.003 336 N HN 0.210 nan 8.380 nan 0.000 0.424 337 K N 0.876 120.705 120.400 -0.953 0.000 2.113 337 K HA -0.088 4.226 4.320 -0.010 0.000 0.208 337 K C 2.037 178.567 176.600 -0.117 0.000 1.047 337 K CA 1.379 57.428 56.287 -0.396 0.000 0.928 337 K CB -0.176 32.286 32.500 -0.062 0.000 0.716 337 K HN 0.162 nan 8.250 nan 0.000 0.446 338 A N 1.354 124.088 122.820 -0.143 0.000 1.902 338 A HA -0.146 4.167 4.320 -0.010 0.000 0.217 338 A C 2.132 179.721 177.584 0.009 0.000 1.181 338 A CA 1.293 53.307 52.037 -0.038 0.000 0.623 338 A CB -0.590 18.385 19.000 -0.042 0.000 0.818 338 A HN 0.160 nan 8.150 nan 0.000 0.443 339 L N -1.832 119.376 121.223 -0.025 0.000 2.027 339 L HA -0.205 4.129 4.340 -0.010 0.000 0.206 339 L C 2.761 179.827 176.870 0.326 0.000 1.074 339 L CA 1.084 56.028 54.840 0.173 0.000 0.745 339 L CB -0.628 41.497 42.059 0.110 0.000 0.898 339 L HN 0.562 nan 8.230 nan 0.000 0.433 340 W N 0.631 122.061 121.300 0.216 0.000 2.335 340 W HA -0.219 4.435 4.660 -0.010 0.000 0.311 340 W C 2.593 179.229 176.519 0.196 0.000 1.213 340 W CA 1.208 58.687 57.345 0.223 0.000 1.274 340 W CB -1.003 28.578 29.460 0.201 0.000 1.148 340 W HN 0.217 nan 8.180 nan 0.000 0.498 341 E N -0.336 120.090 120.200 0.376 0.000 2.072 341 E HA -0.128 4.216 4.350 -0.010 0.000 0.191 341 E C 2.147 178.874 176.600 0.211 0.000 0.985 341 E CA 2.249 58.802 56.400 0.256 0.000 0.801 341 E CB -0.336 29.465 29.700 0.169 0.000 0.750 341 E HN 0.003 nan 8.360 nan 0.000 0.452 342 T N -1.007 113.592 114.554 0.075 0.000 2.851 342 T HA -0.055 4.289 4.350 -0.010 0.000 0.262 342 T C 0.806 175.374 174.700 -0.219 0.000 1.043 342 T CA 1.115 63.110 62.100 -0.175 0.000 1.140 342 T CB -0.226 68.325 68.868 -0.529 0.000 0.872 342 T HN 0.203 nan 8.240 nan 0.000 0.446 343 Y N 0.329 120.737 120.300 0.181 0.000 2.467 343 Y HA 0.436 4.979 4.550 -0.010 0.000 0.250 343 Y C 1.744 177.759 175.900 0.192 0.000 1.155 343 Y CA -0.574 57.624 58.100 0.164 0.000 1.249 343 Y CB 0.030 38.578 38.460 0.148 0.000 1.146 343 Y HN 0.279 nan 8.280 nan 0.000 0.524 344 G N 0.697 109.704 108.800 0.346 0.000 2.273 344 G HA2 -0.330 3.624 3.960 -0.010 0.000 0.280 344 G HA3 -0.330 3.624 3.960 -0.010 0.000 0.280 344 G C 0.896 176.026 174.900 0.385 0.000 1.047 344 G CA 0.729 46.023 45.100 0.323 0.000 0.869 344 G HN 0.476 nan 8.290 nan 0.000 0.502 345 S N -1.413 114.568 115.700 0.469 0.000 2.575 345 S HA 0.522 4.986 4.470 -0.010 0.000 0.215 345 S C 1.379 176.374 174.600 0.658 0.000 0.966 345 S CA 0.670 59.169 58.200 0.497 0.000 0.911 345 S CB 0.932 64.408 63.200 0.460 0.000 0.780 345 S HN 1.408 nan 8.310 nan 0.000 0.514 346 G N 0.763 109.830 108.800 0.444 0.000 2.537 346 G HA2 0.375 4.329 3.960 -0.010 0.000 0.297 346 G HA3 0.375 4.329 3.960 -0.010 0.000 0.297 346 G C 0.610 175.766 174.900 0.427 0.000 1.310 346 G CA -0.506 44.638 45.100 0.074 0.000 1.027 346 G HN 0.469 nan 8.290 nan 0.000 0.505 347 W N -0.436 120.850 121.300 -0.023 0.000 2.519 347 W HA 0.446 5.100 4.660 -0.010 0.000 0.266 347 W C -0.065 176.837 176.519 0.638 0.000 1.253 347 W CA 0.605 58.117 57.345 0.279 0.000 1.274 347 W CB -0.538 28.766 29.460 -0.261 0.000 1.114 347 W HN 0.708 nan 8.180 nan 0.000 0.596 348 A N 1.043 123.548 122.820 -0.525 0.000 2.599 348 A HA 0.494 4.808 4.320 -0.010 0.000 0.294 348 A C -0.424 177.068 177.584 -0.153 0.000 1.055 348 A CA -0.055 51.751 52.037 -0.384 0.000 0.683 348 A CB 0.710 19.036 19.000 -1.124 0.000 1.278 348 A HN 0.164 nan 8.150 nan 0.000 0.412 349 T N -1.312 113.213 114.554 -0.048 0.000 2.936 349 T HA 0.556 4.900 4.350 -0.010 0.000 0.282 349 T C 1.393 175.877 174.700 -0.359 0.000 1.003 349 T CA 0.282 62.369 62.100 -0.022 0.000 1.005 349 T CB 1.252 70.175 68.868 0.092 0.000 1.097 349 T HN 1.753 nan 8.240 nan 0.000 0.532 350 S N -0.047 115.165 115.700 -0.814 0.000 2.440 350 S HA -0.177 4.287 4.470 -0.010 0.000 0.238 350 S C 1.514 175.688 174.600 -0.710 0.000 1.010 350 S CA 0.738 58.151 58.200 -1.311 0.000 0.972 350 S CB -1.157 61.254 63.200 -1.316 0.000 0.774 350 S HN 0.738 nan 8.310 nan 0.000 0.501 351 Y N 1.943 122.065 120.300 -0.297 0.000 2.483 351 Y HA 0.259 4.802 4.550 -0.010 0.000 0.291 351 Y C 2.575 178.337 175.900 -0.230 0.000 1.143 351 Y CA -0.055 57.945 58.100 -0.167 0.000 1.289 351 Y CB -0.847 37.580 38.460 -0.054 0.000 0.983 351 Y HN 0.440 nan 8.280 nan 0.000 0.556 352 A N -0.402 122.216 122.820 -0.337 0.000 2.238 352 A HA 0.293 4.606 4.320 -0.010 0.000 0.208 352 A C 2.291 179.592 177.584 -0.472 0.000 1.177 352 A CA 0.757 52.313 52.037 -0.802 0.000 0.804 352 A CB -0.737 17.703 19.000 -0.932 0.000 0.823 352 A HN 0.321 nan 8.150 nan 0.000 0.482 353 A N 1.146 123.790 122.820 -0.294 0.000 2.015 353 A HA -0.134 4.180 4.320 -0.010 0.000 0.219 353 A C 1.890 179.400 177.584 -0.123 0.000 1.163 353 A CA 1.469 53.403 52.037 -0.172 0.000 0.646 353 A CB -0.454 18.442 19.000 -0.173 0.000 0.806 353 A HN 0.791 nan 8.150 nan 0.000 0.448 354 E N -1.835 118.293 120.200 -0.120 0.000 2.077 354 E HA -0.268 4.076 4.350 -0.010 0.000 0.193 354 E C 1.886 178.470 176.600 -0.027 0.000 0.989 354 E CA 1.658 58.031 56.400 -0.044 0.000 0.800 354 E CB -0.519 29.194 29.700 0.022 0.000 0.746 354 E HN 0.650 nan 8.360 nan 0.000 0.452 355 Y N 0.975 121.098 120.300 -0.295 0.000 2.347 355 Y HA 0.090 4.634 4.550 -0.011 0.000 0.294 355 Y C 0.300 176.113 175.900 -0.146 0.000 1.117 355 Y CA 1.040 58.989 58.100 -0.251 0.000 1.184 355 Y CB 0.712 38.871 38.460 -0.502 0.000 1.047 355 Y HN 0.029 nan 8.280 nan 0.000 0.546 356 D N 0.246 120.597 120.400 -0.081 0.000 2.443 356 D HA 0.229 4.863 4.640 -0.010 0.000 0.281 356 D C -2.211 174.103 176.300 0.024 0.000 1.210 356 D CA -2.426 51.572 54.000 -0.004 0.000 0.875 356 D CB 1.008 41.915 40.800 0.177 0.000 1.125 356 D HN 0.023 nan 8.370 nan 0.000 0.503 357 P HA -0.106 nan 4.420 nan 0.000 0.219 357 P C 0.830 178.159 177.300 0.048 0.000 1.150 357 P CA 0.932 64.036 63.100 0.007 0.000 0.814 357 P CB 0.515 32.206 31.700 -0.015 0.000 0.787 358 E N -0.725 119.511 120.200 0.060 0.000 2.208 358 E HA -0.133 4.211 4.350 -0.010 0.000 0.193 358 E C 1.363 178.055 176.600 0.154 0.000 0.988 358 E CA 0.976 57.423 56.400 0.077 0.000 0.828 358 E CB -0.090 29.646 29.700 0.060 0.000 0.763 358 E HN 0.264 nan 8.360 nan 0.000 0.478 359 D N -0.415 120.123 120.400 0.231 0.000 3.206 359 D HA 0.152 4.785 4.640 -0.010 0.000 0.267 359 D C 1.743 178.388 176.300 0.575 0.000 1.506 359 D CA 0.965 55.202 54.000 0.395 0.000 1.173 359 D CB -0.319 40.674 40.800 0.321 0.000 1.141 359 D HN -0.011 nan 8.370 nan 0.000 0.350 360 A N 0.418 123.577 122.820 0.565 0.000 2.019 360 A HA 0.060 4.374 4.320 -0.010 0.000 0.219 360 A C 2.183 179.960 177.584 0.321 0.000 1.164 360 A CA 2.173 54.492 52.037 0.470 0.000 0.644 360 A CB -1.235 17.931 19.000 0.276 0.000 0.805 360 A HN 0.362 nan 8.150 nan 0.000 0.449 361 G N 0.550 109.475 108.800 0.208 0.000 2.422 361 G HA2 -0.247 3.707 3.960 -0.010 0.000 0.218 361 G HA3 -0.247 3.707 3.960 -0.010 0.000 0.218 361 G C 1.606 176.624 174.900 0.197 0.000 1.146 361 G CA 1.203 46.377 45.100 0.124 0.000 0.769 361 G HN 0.751 nan 8.290 nan 0.000 0.547 362 K N -1.557 118.923 120.400 0.133 0.000 2.334 362 K HA 0.144 4.457 4.320 -0.010 0.000 0.195 362 K C 1.613 178.104 176.600 -0.182 0.000 1.045 362 K CA -0.046 56.186 56.287 -0.091 0.000 1.004 362 K CB -0.079 32.226 32.500 -0.325 0.000 0.837 362 K HN 0.447 nan 8.250 nan 0.000 0.510 363 W N 2.240 123.725 121.300 0.309 0.000 3.127 363 W HA 0.269 4.923 4.660 -0.010 0.000 0.344 363 W C -0.090 176.776 176.519 0.579 0.000 1.151 363 W CA -1.331 56.226 57.345 0.353 0.000 1.765 363 W CB 0.278 29.935 29.460 0.329 0.000 1.085 363 W HN -0.076 nan 8.180 nan 0.000 0.596 364 F N 1.147 121.398 119.950 0.502 0.000 2.628 364 F HA 0.480 5.001 4.527 -0.010 0.000 0.362 364 F C 0.703 176.697 175.800 0.325 0.000 1.148 364 F CA 0.650 58.750 58.000 0.165 0.000 1.352 364 F CB -0.106 38.858 39.000 -0.060 0.000 1.081 364 F HN 0.000 nan 8.300 nan 0.000 0.605 365 G N 1.795 110.660 108.800 0.110 0.000 2.591 365 G HA2 0.424 4.377 3.960 -0.010 0.000 0.104 365 G HA3 0.424 4.377 3.960 -0.010 0.000 0.104 365 G C -0.205 174.212 174.900 -0.805 0.000 1.097 365 G CA -0.212 44.894 45.100 0.011 0.000 1.076 365 G HN 1.138 nan 8.290 nan 0.000 0.485 366 G N -0.464 107.252 108.800 -1.806 0.000 2.630 366 G HA2 0.502 4.456 3.960 -0.010 0.000 0.223 366 G HA3 0.502 4.456 3.960 -0.010 0.000 0.223 366 G C 0.242 174.457 174.900 -1.142 0.000 1.434 366 G CA 0.952 44.656 45.100 -2.327 0.000 1.057 366 G HN 1.354 nan 8.290 nan 0.000 0.570 367 S N -0.699 114.548 115.700 -0.755 0.000 2.531 367 S HA 0.414 4.878 4.470 -0.010 0.000 0.279 367 S C 1.030 175.301 174.600 -0.549 0.000 1.305 367 S CA 0.179 57.925 58.200 -0.756 0.000 1.058 367 S CB 0.932 63.850 63.200 -0.469 0.000 0.899 367 S HN 0.990 nan 8.310 nan 0.000 0.493 368 A N 3.699 126.156 122.820 -0.605 0.000 2.345 368 A HA 0.340 4.654 4.320 -0.010 0.000 0.225 368 A C 0.967 178.397 177.584 -0.257 0.000 1.243 368 A CA 0.333 52.133 52.037 -0.395 0.000 0.875 368 A CB -0.118 18.567 19.000 -0.525 0.000 0.929 368 A HN 1.471 nan 8.150 nan 0.000 0.502 369 V N -3.369 116.423 119.914 -0.203 0.000 3.355 369 V HA 0.128 4.242 4.120 -0.010 0.000 0.330 369 V C 0.698 176.888 176.094 0.159 0.000 1.479 369 V CA 0.513 62.820 62.300 0.011 0.000 1.150 369 V CB -0.548 31.368 31.823 0.155 0.000 1.044 369 V HN 0.349 nan 8.190 nan 0.000 0.501 370 D N 2.188 122.674 120.400 0.145 0.000 2.221 370 D HA -0.265 4.368 4.640 -0.010 0.000 0.204 370 D C 1.528 178.124 176.300 0.493 0.000 0.982 370 D CA 1.934 56.146 54.000 0.354 0.000 0.857 370 D CB -0.515 40.460 40.800 0.291 0.000 0.934 370 D HN 0.645 nan 8.370 nan 0.000 0.475 371 N N 0.149 119.017 118.700 0.280 0.000 2.383 371 N HA -0.100 4.634 4.740 -0.010 0.000 0.192 371 N C 0.697 176.251 175.510 0.073 0.000 1.141 371 N CA 0.286 53.358 53.050 0.037 0.000 0.851 371 N CB -0.062 38.379 38.487 -0.077 0.000 0.976 371 N HN 0.394 nan 8.380 nan 0.000 0.465 372 Q N -0.505 119.483 119.800 0.313 0.000 2.171 372 Q HA 0.370 4.704 4.340 -0.010 0.000 0.218 372 Q C 0.006 176.361 176.000 0.593 0.000 0.822 372 Q CA -0.396 55.674 55.803 0.446 0.000 0.987 372 Q CB 1.171 30.146 28.738 0.394 0.000 1.144 372 Q HN 0.384 nan 8.270 nan 0.000 0.494 373 A N 0.764 123.925 122.820 0.568 0.000 2.386 373 A HA 0.231 4.544 4.320 -0.010 0.000 0.246 373 A C 0.570 178.306 177.584 0.253 0.000 1.089 373 A CA -0.024 52.294 52.037 0.469 0.000 0.790 373 A CB 0.251 19.552 19.000 0.502 0.000 1.042 373 A HN 0.406 nan 8.150 nan 0.000 0.497 374 L N 0.048 121.334 121.223 0.105 0.000 2.741 374 L HA 0.313 4.647 4.340 -0.010 0.000 0.237 374 L C -1.053 175.603 176.870 -0.357 0.000 1.178 374 L CA 0.078 54.799 54.840 -0.198 0.000 0.973 374 L CB -0.515 41.352 42.059 -0.320 0.000 1.255 374 L HN 0.521 nan 8.230 nan 0.000 0.498 375 F N -0.411 119.487 119.950 -0.087 0.000 2.588 375 F HA 0.331 4.852 4.527 -0.011 0.000 0.314 375 F C 0.398 176.145 175.800 -0.089 0.000 1.069 375 F CA -1.633 56.349 58.000 -0.029 0.000 0.931 375 F CB 1.280 40.400 39.000 0.200 0.000 1.260 375 F HN -0.050 nan 8.300 nan 0.000 0.465 376 D N 0.189 120.623 120.400 0.056 0.000 2.414 376 D HA 0.060 4.694 4.640 -0.010 0.000 0.259 376 D C 0.732 177.137 176.300 0.175 0.000 1.269 376 D CA -0.128 53.849 54.000 -0.040 0.000 1.028 376 D CB 0.247 40.988 40.800 -0.097 0.000 1.093 376 D HN 0.265 nan 8.370 nan 0.000 0.545 377 F N -0.991 119.095 119.950 0.226 0.000 2.494 377 F HA 0.042 4.563 4.527 -0.010 0.000 0.298 377 F C 1.808 177.673 175.800 0.107 0.000 1.106 377 F CA 0.689 58.796 58.000 0.180 0.000 1.452 377 F CB -0.522 38.574 39.000 0.159 0.000 1.085 377 F HN 0.237 nan 8.300 nan 0.000 0.569 378 K N -0.732 119.811 120.400 0.238 0.000 2.374 378 K HA 0.338 4.652 4.320 -0.010 0.000 0.202 378 K C 1.330 178.004 176.600 0.124 0.000 1.040 378 K CA 0.690 57.058 56.287 0.136 0.000 1.085 378 K CB 0.620 33.170 32.500 0.085 0.000 0.873 378 K HN 0.231 nan 8.250 nan 0.000 0.539 379 G N 2.491 111.370 108.800 0.132 0.000 2.141 379 G HA2 -0.275 3.679 3.960 -0.010 0.000 0.242 379 G HA3 -0.275 3.679 3.960 -0.010 0.000 0.242 379 G C -0.245 174.966 174.900 0.519 0.000 0.982 379 G CA -0.210 44.959 45.100 0.115 0.000 0.662 379 G HN 0.268 nan 8.290 nan 0.000 0.527 380 R N 1.152 121.878 120.500 0.376 0.000 2.349 380 R HA 0.499 4.833 4.340 -0.010 0.000 0.299 380 R C -2.315 174.099 176.300 0.191 0.000 1.027 380 R CA -1.858 54.418 56.100 0.293 0.000 0.958 380 R CB 1.038 31.373 30.300 0.059 0.000 1.047 380 R HN 0.120 nan 8.270 nan 0.000 0.468 381 P HA -0.039 nan 4.420 nan 0.000 0.266 381 P C -0.469 176.598 177.300 -0.387 0.000 1.195 381 P CA 0.273 63.038 63.100 -0.558 0.000 0.768 381 P CB 0.592 31.974 31.700 -0.530 0.000 0.838 382 L N 5.341 126.273 121.223 -0.485 0.000 2.439 382 L HA 0.209 4.543 4.340 -0.010 0.000 0.261 382 L C -0.990 175.693 176.870 -0.312 0.000 1.153 382 L CA -1.972 52.645 54.840 -0.371 0.000 0.808 382 L CB 0.141 41.919 42.059 -0.468 0.000 1.126 382 L HN 0.217 nan 8.230 nan 0.000 0.460 383 P HA -0.211 nan 4.420 nan 0.000 0.217 383 P C 1.495 178.772 177.300 -0.038 0.000 1.151 383 P CA 1.530 64.629 63.100 -0.001 0.000 0.849 383 P CB 0.114 31.829 31.700 0.025 0.000 0.787 384 S N -1.108 114.499 115.700 -0.155 0.000 2.469 384 S HA -0.135 4.329 4.470 -0.010 0.000 0.238 384 S C 1.808 176.238 174.600 -0.283 0.000 0.998 384 S CA 0.706 58.796 58.200 -0.182 0.000 0.957 384 S CB -1.474 61.625 63.200 -0.168 0.000 0.764 384 S HN 0.022 nan 8.310 nan 0.000 0.514 385 L N 2.003 123.012 121.223 -0.355 0.000 2.187 385 L HA -0.046 4.288 4.340 -0.010 0.000 0.213 385 L C 1.925 178.610 176.870 -0.309 0.000 1.100 385 L CA 1.739 56.361 54.840 -0.363 0.000 0.765 385 L CB -0.871 40.887 42.059 -0.502 0.000 0.904 385 L HN 0.358 nan 8.230 nan 0.000 0.437 386 H N -2.433 116.455 119.070 -0.303 0.000 2.561 386 H HA -0.082 4.467 4.556 -0.011 0.000 0.278 386 H C 2.221 177.257 175.328 -0.486 0.000 1.014 386 H CA 0.869 56.637 56.048 -0.467 0.000 1.211 386 H CB 0.067 29.429 29.762 -0.666 0.000 1.365 386 H HN 0.265 nan 8.280 nan 0.000 0.594 387 V N 0.141 119.880 119.914 -0.292 0.000 2.490 387 V HA -0.272 3.842 4.120 -0.010 0.000 0.250 387 V C 1.491 177.418 176.094 -0.279 0.000 1.061 387 V CA 1.653 63.777 62.300 -0.294 0.000 1.064 387 V CB -0.489 31.102 31.823 -0.387 0.000 0.670 387 V HN 0.340 nan 8.190 nan 0.000 0.461 388 F N 0.573 120.484 119.950 -0.065 0.000 2.216 388 F HA -0.168 4.353 4.527 -0.011 0.000 0.300 388 F C 2.493 178.277 175.800 -0.027 0.000 1.085 388 F CA 1.879 59.861 58.000 -0.030 0.000 1.326 388 F CB -0.773 38.203 39.000 -0.040 0.000 1.027 388 F HN 0.260 nan 8.300 nan 0.000 0.497 389 Q N -1.108 118.730 119.800 0.063 0.000 2.033 389 Q HA -0.144 4.190 4.340 -0.010 0.000 0.196 389 Q C 1.841 177.916 176.000 0.124 0.000 0.970 389 Q CA 1.259 57.083 55.803 0.036 0.000 0.828 389 Q CB -0.531 28.162 28.738 -0.075 0.000 0.895 389 Q HN 0.354 nan 8.270 nan 0.000 0.440 390 Y N 0.821 121.141 120.300 0.033 0.000 2.571 390 Y HA -0.096 4.447 4.550 -0.011 0.000 0.294 390 Y C 2.323 178.214 175.900 -0.015 0.000 1.141 390 Y CA 0.203 58.302 58.100 -0.002 0.000 1.308 390 Y CB -0.809 37.637 38.460 -0.022 0.000 1.002 390 Y HN 0.073 nan 8.280 nan 0.000 0.551 391 V N -2.493 117.494 119.914 0.123 0.000 2.626 391 V HA -0.170 3.944 4.120 -0.010 0.000 0.252 391 V C 1.727 177.835 176.094 0.022 0.000 1.067 391 V CA 1.974 64.297 62.300 0.038 0.000 1.081 391 V CB -0.340 31.474 31.823 -0.015 0.000 0.686 391 V HN 0.112 nan 8.190 nan 0.000 0.468 392 D N 1.474 121.907 120.400 0.054 0.000 2.144 392 D HA -0.076 4.558 4.640 -0.010 0.000 0.200 392 D C 2.315 178.636 176.300 0.036 0.000 0.978 392 D CA 2.338 56.362 54.000 0.039 0.000 0.833 392 D CB -0.028 40.809 40.800 0.062 0.000 0.961 392 D HN 0.779 nan 8.370 nan 0.000 0.470 393 T N -3.781 110.807 114.554 0.057 0.000 2.964 393 T HA 0.445 4.789 4.350 -0.010 0.000 0.250 393 T C 1.082 175.780 174.700 -0.005 0.000 0.982 393 T CA 0.417 62.536 62.100 0.031 0.000 0.959 393 T CB 1.208 70.106 68.868 0.050 0.000 1.141 393 T HN 0.288 nan 8.240 nan 0.000 0.494 394 G N 1.534 110.334 108.800 0.000 0.000 2.746 394 G HA2 -0.003 3.951 3.960 -0.010 0.000 0.685 394 G HA3 -0.003 3.951 3.960 -0.010 0.000 0.685 394 G C -0.338 174.436 174.900 -0.210 0.000 1.350 394 G CA -0.626 44.440 45.100 -0.057 0.000 0.837 394 G HN 0.726 nan 8.290 nan 0.000 0.564 395 T N 2.115 116.493 114.554 -0.293 0.000 2.860 395 T HA 0.528 4.872 4.350 -0.010 0.000 0.299 395 T C -1.116 173.390 174.700 -0.323 0.000 1.045 395 T CA -0.061 61.721 62.100 -0.530 0.000 1.071 395 T CB 0.493 69.163 68.868 -0.330 0.000 0.985 395 T HN 0.701 nan 8.240 nan 0.000 0.537 396 P HA 0.000 nan 4.420 nan 0.000 0.216 396 P CA 0.000 62.997 63.100 -0.171 0.000 0.800 396 P CB 0.000 31.616 31.700 -0.140 0.000 0.726