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 3f5g_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVFRQENVDD YYDTGEELGS GQFAVVKKCR EKSTGLQYAA KFIKKRRTKS DATA SEQUENCE SRRGVSREDI EREVSILKEI QHPNVITLHE VYENKTDVIL ILELVAGGEL DATA SEQUENCE FDFLAEKESL TEEEATEFLK QILNGVYYLH SLQIAHFDLK PENIMLLDRN DATA SEQUENCE VPKPRIKIID FGLAHKIDFG NEFKNIFGTP EFVAPEIVNY EPLGLEADMW DATA SEQUENCE SIGVITYILL SGASPFLGDT KQETLANVSA VNYEFEDEYF SNTSALAKDF DATA SEQUENCE IRRLLVKDPK KRMTIQDSLQ HPWIKPXXXX XXXXXXXXXP QFE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.307 174.700 -0.655 0.000 1.109 2 T CA 0.000 61.895 62.100 -0.341 0.000 1.349 2 T CB 0.000 68.713 68.868 -0.258 0.000 0.612 3 V N 3.148 122.711 119.914 -0.586 0.000 2.483 3 V HA 0.722 4.946 4.120 0.173 0.000 0.295 3 V C -0.789 174.939 176.094 -0.610 0.000 1.035 3 V CA -0.581 61.368 62.300 -0.585 0.000 0.896 3 V CB 1.054 32.716 31.823 -0.269 0.000 0.986 3 V HN 0.726 nan 8.190 nan 0.000 0.447 4 F N 1.939 121.844 119.950 -0.076 0.000 2.518 4 F HA 0.604 5.232 4.527 0.168 0.000 0.338 4 F C 0.917 176.632 175.800 -0.141 0.000 1.065 4 F CA -1.381 56.546 58.000 -0.122 0.000 1.012 4 F CB 0.606 39.537 39.000 -0.115 0.000 1.297 4 F HN 0.257 nan 8.300 nan 0.000 0.489 5 R N 0.822 121.300 120.500 -0.037 0.000 2.480 5 R HA 0.023 4.467 4.340 0.173 0.000 0.303 5 R C -0.028 176.277 176.300 0.009 0.000 0.985 5 R CA 0.273 56.271 56.100 -0.169 0.000 1.051 5 R CB 0.037 29.988 30.300 -0.583 0.000 0.935 5 R HN 0.705 nan 8.270 nan 0.000 0.410 6 Q N 1.530 121.367 119.800 0.062 0.000 2.198 6 Q HA 0.034 4.478 4.340 0.173 0.000 0.209 6 Q C -0.540 175.564 176.000 0.173 0.000 0.848 6 Q CA -0.018 55.861 55.803 0.126 0.000 0.974 6 Q CB 0.747 29.533 28.738 0.080 0.000 1.115 6 Q HN 0.555 nan 8.270 nan 0.000 0.494 7 E N 1.213 121.550 120.200 0.227 0.000 2.408 7 E HA -0.001 4.452 4.350 0.173 0.000 0.259 7 E C -0.116 176.673 176.600 0.316 0.000 1.110 7 E CA -0.254 56.322 56.400 0.293 0.000 0.929 7 E CB 0.410 30.344 29.700 0.391 0.000 0.971 7 E HN 0.004 nan 8.360 nan 0.000 0.438 8 N N 1.667 120.516 118.700 0.248 0.000 2.452 8 N HA -0.083 4.761 4.740 0.173 0.000 0.266 8 N C 0.616 176.224 175.510 0.163 0.000 1.209 8 N CA 0.146 53.301 53.050 0.175 0.000 0.929 8 N CB 1.272 39.834 38.487 0.124 0.000 1.063 8 N HN 0.386 nan 8.380 nan 0.000 0.472 9 V N 3.768 123.688 119.914 0.011 0.000 2.469 9 V HA -0.200 4.024 4.120 0.173 0.000 0.251 9 V C 1.126 177.258 176.094 0.064 0.000 1.064 9 V CA 1.899 64.067 62.300 -0.222 0.000 1.066 9 V CB -0.279 31.336 31.823 -0.348 0.000 0.667 9 V HN 0.648 nan 8.190 nan 0.000 0.461 10 D N -0.085 120.371 120.400 0.094 0.000 2.351 10 D HA -0.132 4.612 4.640 0.173 0.000 0.216 10 D C 1.591 177.921 176.300 0.049 0.000 0.968 10 D CA 1.157 55.215 54.000 0.097 0.000 0.899 10 D CB -0.238 40.607 40.800 0.075 0.000 0.907 10 D HN 0.522 nan 8.370 nan 0.000 0.514 11 D N -0.763 119.654 120.400 0.029 0.000 2.269 11 D HA -0.087 4.657 4.640 0.173 0.000 0.208 11 D C 1.132 177.188 176.300 -0.407 0.000 0.963 11 D CA 0.736 54.627 54.000 -0.183 0.000 0.864 11 D CB 0.029 40.676 40.800 -0.254 0.000 0.936 11 D HN 0.399 nan 8.370 nan 0.000 0.505 12 Y N -2.283 118.008 120.300 -0.015 0.000 2.423 12 Y HA 0.223 4.878 4.550 0.174 0.000 0.257 12 Y C -0.153 175.526 175.900 -0.369 0.000 1.087 12 Y CA -0.261 57.755 58.100 -0.140 0.000 1.258 12 Y CB 0.715 39.125 38.460 -0.084 0.000 1.237 12 Y HN -0.198 nan 8.280 nan 0.000 0.517 13 Y N 0.200 120.552 120.300 0.087 0.000 2.512 13 Y HA 0.402 5.057 4.550 0.174 0.000 0.348 13 Y C -0.663 175.268 175.900 0.053 0.000 0.990 13 Y CA -1.709 56.433 58.100 0.071 0.000 1.033 13 Y CB 1.430 39.915 38.460 0.041 0.000 1.259 13 Y HN -0.191 nan 8.280 nan 0.000 0.461 14 D N 1.304 121.830 120.400 0.209 0.000 2.217 14 D HA 0.277 5.020 4.640 0.173 0.000 0.243 14 D C -0.391 176.010 176.300 0.169 0.000 1.054 14 D CA -0.207 53.880 54.000 0.145 0.000 0.838 14 D CB 1.900 42.755 40.800 0.091 0.000 1.162 14 D HN 0.591 nan 8.370 nan 0.000 0.472 15 T N -0.972 113.665 114.554 0.138 0.000 2.928 15 T HA 0.699 5.153 4.350 0.173 0.000 0.284 15 T C 0.549 175.302 174.700 0.087 0.000 1.008 15 T CA -0.661 61.518 62.100 0.131 0.000 1.057 15 T CB 2.063 71.013 68.868 0.137 0.000 1.018 15 T HN 0.325 nan 8.240 nan 0.000 0.493 16 G N 1.161 110.012 108.800 0.084 0.000 3.302 16 G HA2 0.539 4.602 3.960 0.173 0.000 0.170 16 G HA3 0.539 4.602 3.960 0.173 0.000 0.170 16 G C -0.403 174.526 174.900 0.049 0.000 1.119 16 G CA -0.877 44.259 45.100 0.059 0.000 0.826 16 G HN 1.036 nan 8.290 nan 0.000 0.646 17 E N 0.514 120.741 120.200 0.045 0.000 2.415 17 E HA 0.133 4.587 4.350 0.173 0.000 0.262 17 E C -0.382 176.245 176.600 0.046 0.000 1.038 17 E CA -0.106 56.317 56.400 0.038 0.000 0.921 17 E CB 1.232 30.954 29.700 0.036 0.000 0.950 17 E HN 0.375 nan 8.360 nan 0.000 0.438 18 E N 2.284 122.505 120.200 0.036 0.000 2.344 18 E HA 0.005 4.458 4.350 0.173 0.000 0.270 18 E C 0.175 176.804 176.600 0.048 0.000 1.021 18 E CA -0.107 56.318 56.400 0.041 0.000 0.887 18 E CB 0.602 30.317 29.700 0.024 0.000 0.997 18 E HN 0.610 nan 8.360 nan 0.000 0.429 19 L N 3.231 124.490 121.223 0.060 0.000 2.408 19 L HA 0.366 4.810 4.340 0.173 0.000 0.215 19 L C 0.978 177.881 176.870 0.055 0.000 1.081 19 L CA 0.435 55.310 54.840 0.059 0.000 0.840 19 L CB 0.458 42.558 42.059 0.067 0.000 1.002 19 L HN 0.666 nan 8.230 nan 0.000 0.468 20 G N -2.007 106.825 108.800 0.054 0.000 2.349 20 G HA2 0.487 4.550 3.960 0.173 0.000 0.294 20 G HA3 0.487 4.550 3.960 0.173 0.000 0.294 20 G C -1.417 173.507 174.900 0.041 0.000 1.380 20 G CA -0.214 44.912 45.100 0.043 0.000 0.811 20 G HN -0.174 nan 8.290 nan 0.000 0.519 21 S N -2.297 113.417 115.700 0.024 0.000 2.929 21 S HA 0.995 5.569 4.470 0.173 0.000 0.311 21 S C 0.006 174.605 174.600 -0.001 0.000 1.213 21 S CA 0.719 58.931 58.200 0.020 0.000 0.908 21 S CB 1.394 64.599 63.200 0.009 0.000 1.287 21 S HN 2.661 nan 8.310 nan 0.000 0.594 22 G N 1.242 110.030 108.800 -0.020 0.000 2.406 22 G HA2 0.273 4.337 3.960 0.173 0.000 0.680 22 G HA3 0.273 4.337 3.960 0.173 0.000 0.680 22 G C -1.190 173.656 174.900 -0.090 0.000 1.338 22 G CA -0.199 44.866 45.100 -0.059 0.000 0.941 22 G HN 1.217 nan 8.290 nan 0.000 0.633 23 Q N -0.070 119.621 119.800 -0.183 0.000 2.314 23 Q HA -0.242 4.202 4.340 0.173 0.000 0.348 23 Q C 0.469 176.381 176.000 -0.147 0.000 1.194 23 Q CA 1.944 57.562 55.803 -0.308 0.000 1.137 23 Q CB -1.842 26.817 28.738 -0.131 0.000 1.283 23 Q HN 1.959 nan 8.270 nan 0.000 0.295 24 F N -3.335 116.638 119.950 0.039 0.000 3.006 24 F HA -0.251 4.379 4.527 0.171 0.000 0.289 24 F C 0.732 176.567 175.800 0.059 0.000 0.772 24 F CA 1.112 59.139 58.000 0.046 0.000 1.162 24 F CB -1.865 37.163 39.000 0.046 0.000 1.382 24 F HN 0.849 nan 8.300 nan 0.000 0.406 25 A N -0.587 122.331 122.820 0.163 0.000 2.515 25 A HA 0.893 5.316 4.320 0.173 0.000 0.298 25 A C -0.885 176.771 177.584 0.120 0.000 1.059 25 A CA -0.674 51.454 52.037 0.153 0.000 0.698 25 A CB 1.982 21.058 19.000 0.127 0.000 1.289 25 A HN 0.231 nan 8.150 nan 0.000 0.404 26 V N 1.538 121.548 119.914 0.161 0.000 2.656 26 V HA 0.607 4.830 4.120 0.173 0.000 0.307 26 V C -0.640 175.584 176.094 0.218 0.000 1.051 26 V CA -0.564 61.816 62.300 0.133 0.000 0.893 26 V CB 1.812 33.673 31.823 0.064 0.000 0.999 26 V HN 0.728 nan 8.190 nan 0.000 0.426 27 V N 4.614 124.624 119.914 0.159 0.000 2.487 27 V HA 0.563 4.787 4.120 0.173 0.000 0.298 27 V C -0.283 175.904 176.094 0.156 0.000 1.028 27 V CA -0.842 61.561 62.300 0.172 0.000 0.860 27 V CB 1.766 33.655 31.823 0.110 0.000 0.991 27 V HN 0.850 nan 8.190 nan 0.000 0.427 28 K N 2.944 123.467 120.400 0.206 0.000 2.371 28 K HA 0.502 4.925 4.320 0.173 0.000 0.251 28 K C -0.628 176.059 176.600 0.145 0.000 0.934 28 K CA -0.986 55.400 56.287 0.165 0.000 0.798 28 K CB 2.876 35.493 32.500 0.194 0.000 1.204 28 K HN 0.544 nan 8.250 nan 0.000 0.427 29 K N 1.801 122.265 120.400 0.108 0.000 2.436 29 K HA 0.090 4.513 4.320 0.173 0.000 0.275 29 K C -0.364 176.312 176.600 0.126 0.000 0.999 29 K CA -0.051 56.296 56.287 0.101 0.000 0.980 29 K CB 0.247 32.791 32.500 0.073 0.000 0.919 29 K HN 0.806 nan 8.250 nan 0.000 0.484 30 C N 1.752 121.142 119.300 0.150 0.000 3.291 30 C HA 0.720 5.283 4.460 0.173 0.000 0.316 30 C C -1.256 173.889 174.990 0.258 0.000 1.391 30 C CA -1.251 57.889 59.018 0.203 0.000 1.394 30 C CB 1.603 29.464 27.740 0.202 0.000 1.744 30 C HN 1.031 nan 8.230 nan 0.000 0.461 31 R N 1.120 121.800 120.500 0.301 0.000 2.502 31 R HA 0.466 4.910 4.340 0.173 0.000 0.300 31 R C -0.790 175.671 176.300 0.269 0.000 0.984 31 R CA -0.020 56.233 56.100 0.255 0.000 0.882 31 R CB 1.502 31.877 30.300 0.125 0.000 1.180 31 R HN 0.984 nan 8.270 nan 0.000 0.444 32 E N 3.276 123.625 120.200 0.249 0.000 2.324 32 E HA 0.018 4.472 4.350 0.173 0.000 0.271 32 E C 0.251 176.800 176.600 -0.086 0.000 1.028 32 E CA 0.046 56.357 56.400 -0.148 0.000 0.890 32 E CB 1.016 30.690 29.700 -0.042 0.000 1.004 32 E HN 0.519 nan 8.360 nan 0.000 0.431 33 K N 1.583 121.893 120.400 -0.151 0.000 2.097 33 K HA -0.144 4.280 4.320 0.173 0.000 0.206 33 K C 1.967 178.546 176.600 -0.035 0.000 1.049 33 K CA 1.657 57.903 56.287 -0.068 0.000 0.933 33 K CB 0.006 32.455 32.500 -0.085 0.000 0.717 33 K HN 0.521 nan 8.250 nan 0.000 0.442 34 S N -0.165 115.518 115.700 -0.029 0.000 2.489 34 S HA -0.068 4.505 4.470 0.173 0.000 0.228 34 S C 1.794 176.409 174.600 0.025 0.000 0.995 34 S CA 1.264 59.470 58.200 0.010 0.000 0.934 34 S CB -0.110 63.115 63.200 0.041 0.000 0.771 34 S HN 0.388 nan 8.310 nan 0.000 0.522 35 T N -4.318 110.255 114.554 0.032 0.000 2.986 35 T HA 0.513 4.966 4.350 0.173 0.000 0.264 35 T C 1.580 176.298 174.700 0.030 0.000 0.964 35 T CA 0.574 62.700 62.100 0.045 0.000 0.895 35 T CB -0.113 68.805 68.868 0.082 0.000 1.163 35 T HN 1.044 nan 8.240 nan 0.000 0.517 36 G N 2.019 110.835 108.800 0.027 0.000 2.180 36 G HA2 -0.253 3.811 3.960 0.173 0.000 0.263 36 G HA3 -0.253 3.811 3.960 0.173 0.000 0.263 36 G C 0.017 174.922 174.900 0.008 0.000 0.989 36 G CA 0.658 45.769 45.100 0.019 0.000 0.692 36 G HN 0.681 nan 8.290 nan 0.000 0.526 37 L N -0.177 121.056 121.223 0.017 0.000 2.395 37 L HA 0.422 4.866 4.340 0.173 0.000 0.269 37 L C 0.928 177.704 176.870 -0.156 0.000 1.133 37 L CA -0.428 54.352 54.840 -0.100 0.000 0.812 37 L CB 0.802 42.770 42.059 -0.152 0.000 1.125 37 L HN 0.231 nan 8.230 nan 0.000 0.452 38 Q N 1.637 121.239 119.800 -0.330 0.000 2.245 38 Q HA 0.532 4.976 4.340 0.173 0.000 0.256 38 Q C -1.585 174.061 176.000 -0.589 0.000 0.942 38 Q CA -0.470 55.183 55.803 -0.250 0.000 0.896 38 Q CB 1.944 30.611 28.738 -0.118 0.000 1.272 38 Q HN 0.358 nan 8.270 nan 0.000 0.442 39 Y N -0.663 119.667 120.300 0.049 0.000 2.669 39 Y HA 0.637 5.291 4.550 0.173 0.000 0.335 39 Y C -0.704 175.208 175.900 0.020 0.000 1.116 39 Y CA -1.226 56.888 58.100 0.023 0.000 1.081 39 Y CB 1.759 40.235 38.460 0.028 0.000 1.297 39 Y HN 0.637 nan 8.280 nan 0.000 0.484 40 A N 0.888 123.824 122.820 0.192 0.000 2.271 40 A HA 0.797 5.221 4.320 0.173 0.000 0.317 40 A C -0.864 176.751 177.584 0.052 0.000 1.245 40 A CA -0.475 51.629 52.037 0.111 0.000 0.857 40 A CB -0.066 18.989 19.000 0.091 0.000 1.175 40 A HN 0.794 nan 8.150 nan 0.000 0.512 41 A N 2.983 125.815 122.820 0.020 0.000 2.269 41 A HA 0.560 4.983 4.320 0.173 0.000 0.302 41 A C 0.156 177.679 177.584 -0.101 0.000 1.266 41 A CA -0.472 51.474 52.037 -0.151 0.000 0.894 41 A CB 0.152 19.005 19.000 -0.245 0.000 1.147 41 A HN 0.769 nan 8.150 nan 0.000 0.537 42 K N 3.413 123.707 120.400 -0.177 0.000 2.281 42 K HA 0.472 4.896 4.320 0.173 0.000 0.272 42 K C -1.676 174.839 176.600 -0.142 0.000 1.048 42 K CA -0.286 55.974 56.287 -0.044 0.000 0.898 42 K CB 0.261 32.753 32.500 -0.014 0.000 1.128 42 K HN 0.494 nan 8.250 nan 0.000 0.460 43 F N 5.825 125.780 119.950 0.008 0.000 2.371 43 F HA 0.358 4.989 4.527 0.173 0.000 0.363 43 F C 0.179 176.002 175.800 0.038 0.000 1.122 43 F CA -0.592 57.417 58.000 0.015 0.000 1.129 43 F CB 0.655 39.666 39.000 0.018 0.000 1.173 43 F HN 0.268 nan 8.300 nan 0.000 0.489 44 I N 3.692 124.353 120.570 0.152 0.000 2.339 44 I HA 0.240 4.514 4.170 0.173 0.000 0.290 44 I C -0.050 176.148 176.117 0.135 0.000 0.994 44 I CA -1.186 60.197 61.300 0.138 0.000 1.191 44 I CB 1.515 39.562 38.000 0.080 0.000 1.343 44 I HN 0.349 nan 8.210 nan 0.000 0.458 45 K N 6.836 127.327 120.400 0.152 0.000 2.379 45 K HA 0.174 4.598 4.320 0.173 0.000 0.284 45 K C -0.434 176.176 176.600 0.016 0.000 1.044 45 K CA 0.073 56.420 56.287 0.099 0.000 0.974 45 K CB 0.475 33.052 32.500 0.129 0.000 0.962 45 K HN 0.366 nan 8.250 nan 0.000 0.474 46 K N 3.451 123.860 120.400 0.015 0.000 2.202 46 K HA 0.204 4.628 4.320 0.173 0.000 0.264 46 K C -0.107 176.454 176.600 -0.065 0.000 1.010 46 K CA -0.526 55.752 56.287 -0.014 0.000 0.940 46 K CB 0.726 33.239 32.500 0.021 0.000 0.983 46 K HN 0.494 nan 8.250 nan 0.000 0.475 47 R N 1.921 122.370 120.500 -0.085 0.000 2.442 47 R HA 0.047 4.491 4.340 0.173 0.000 0.291 47 R C 0.969 177.239 176.300 -0.049 0.000 1.069 47 R CA -0.267 55.775 56.100 -0.097 0.000 1.022 47 R CB 0.519 30.764 30.300 -0.092 0.000 0.976 47 R HN 0.397 nan 8.270 nan 0.000 0.443 48 R N 0.669 121.142 120.500 -0.044 0.000 2.200 48 R HA -0.007 4.437 4.340 0.173 0.000 0.208 48 R C 1.121 177.411 176.300 -0.017 0.000 1.033 48 R CA 0.914 57.002 56.100 -0.021 0.000 1.000 48 R CB -0.070 30.221 30.300 -0.014 0.000 0.906 48 R HN 0.787 nan 8.270 nan 0.000 0.462 49 T N -2.838 111.702 114.554 -0.023 0.000 2.669 49 T HA 0.425 4.879 4.350 0.173 0.000 0.283 49 T C -0.311 174.377 174.700 -0.019 0.000 1.019 49 T CA -0.915 61.175 62.100 -0.017 0.000 1.039 49 T CB 2.202 71.063 68.868 -0.013 0.000 1.374 49 T HN -0.289 nan 8.240 nan 0.000 0.523 50 K N 1.492 121.884 120.400 -0.014 0.000 2.218 50 K HA 0.367 4.791 4.320 0.173 0.000 0.276 50 K C 0.851 177.443 176.600 -0.013 0.000 1.022 50 K CA 0.820 57.099 56.287 -0.012 0.000 0.946 50 K CB 1.233 33.728 32.500 -0.007 0.000 1.000 50 K HN 1.211 nan 8.250 nan 0.000 0.468 51 S N -0.209 115.482 115.700 -0.014 0.000 2.857 51 S HA -0.197 4.376 4.470 0.173 0.000 0.268 51 S C 0.370 174.959 174.600 -0.017 0.000 1.297 51 S CA 1.240 59.432 58.200 -0.012 0.000 1.280 51 S CB -1.446 61.749 63.200 -0.009 0.000 1.562 51 S HN 0.639 nan 8.310 nan 0.000 0.661 52 S N 2.027 117.711 115.700 -0.026 0.000 2.568 52 S HA 0.406 4.979 4.470 0.173 0.000 0.282 52 S C 1.515 176.089 174.600 -0.045 0.000 1.338 52 S CA 0.118 58.298 58.200 -0.033 0.000 1.045 52 S CB 0.662 63.836 63.200 -0.044 0.000 0.873 52 S HN 0.721 nan 8.310 nan 0.000 0.516 53 R N 2.733 123.217 120.500 -0.028 0.000 2.265 53 R HA 0.259 4.703 4.340 0.173 0.000 0.194 53 R C 0.288 176.566 176.300 -0.038 0.000 0.931 53 R CA -0.218 55.878 56.100 -0.006 0.000 1.032 53 R CB -0.030 30.294 30.300 0.039 0.000 0.980 53 R HN 0.363 nan 8.270 nan 0.000 0.497 54 R N 1.170 121.616 120.500 -0.089 0.000 2.531 54 R HA 0.411 4.855 4.340 0.173 0.000 0.273 54 R C 0.073 175.995 176.300 -0.629 0.000 1.070 54 R CA 1.345 57.306 56.100 -0.233 0.000 1.112 54 R CB 1.149 31.447 30.300 -0.004 0.000 1.049 54 R HN 0.449 nan 8.270 nan 0.000 0.508 55 G N -0.112 107.869 108.800 -1.365 0.000 2.829 55 G HA2 -0.195 3.868 3.960 0.173 0.000 0.628 55 G HA3 -0.195 3.868 3.960 0.173 0.000 0.628 55 G C -1.178 173.249 174.900 -0.788 0.000 1.412 55 G CA -0.613 43.949 45.100 -0.896 0.000 0.864 55 G HN 0.498 nan 8.290 nan 0.000 0.544 56 V N 0.822 120.534 119.914 -0.337 0.000 2.483 56 V HA 0.688 4.912 4.120 0.173 0.000 0.295 56 V C 1.154 177.203 176.094 -0.076 0.000 1.035 56 V CA 0.098 62.312 62.300 -0.143 0.000 0.896 56 V CB 1.520 33.342 31.823 -0.002 0.000 0.986 56 V HN 1.770 nan 8.190 nan 0.000 0.447 57 S N 4.245 119.922 115.700 -0.039 0.000 2.572 57 S HA 0.166 4.739 4.470 0.173 0.000 0.279 57 S C 1.100 175.708 174.600 0.014 0.000 1.341 57 S CA -0.062 58.130 58.200 -0.013 0.000 1.043 57 S CB 0.703 63.907 63.200 0.006 0.000 0.887 57 S HN 0.738 nan 8.310 nan 0.000 0.516 58 R N 1.132 121.644 120.500 0.019 0.000 2.105 58 R HA -0.162 4.282 4.340 0.173 0.000 0.239 58 R C 2.327 178.655 176.300 0.047 0.000 1.135 58 R CA 1.914 58.038 56.100 0.040 0.000 0.967 58 R CB -0.441 29.875 30.300 0.027 0.000 0.861 58 R HN 0.964 nan 8.270 nan 0.000 0.442 59 E N 0.075 120.295 120.200 0.034 0.000 2.085 59 E HA -0.230 4.224 4.350 0.173 0.000 0.194 59 E C 1.042 177.665 176.600 0.038 0.000 0.994 59 E CA 1.816 58.237 56.400 0.036 0.000 0.801 59 E CB -0.032 29.691 29.700 0.037 0.000 0.743 59 E HN 0.344 nan 8.360 nan 0.000 0.453 60 D N 0.344 120.768 120.400 0.041 0.000 2.144 60 D HA -0.112 4.632 4.640 0.173 0.000 0.200 60 D C 2.041 178.364 176.300 0.038 0.000 0.978 60 D CA 0.954 54.977 54.000 0.039 0.000 0.833 60 D CB -0.113 40.721 40.800 0.058 0.000 0.961 60 D HN 0.343 nan 8.370 nan 0.000 0.470 61 I N 0.851 121.453 120.570 0.054 0.000 2.252 61 I HA -0.195 4.079 4.170 0.173 0.000 0.245 61 I C 2.169 178.336 176.117 0.083 0.000 1.102 61 I CA 0.965 62.302 61.300 0.061 0.000 1.385 61 I CB -0.234 37.814 38.000 0.080 0.000 1.064 61 I HN -0.043 nan 8.210 nan 0.000 0.414 62 E N 0.602 120.874 120.200 0.120 0.000 2.118 62 E HA -0.260 4.194 4.350 0.173 0.000 0.195 62 E C 2.293 178.935 176.600 0.070 0.000 0.992 62 E CA 0.985 57.474 56.400 0.147 0.000 0.804 62 E CB -0.120 29.642 29.700 0.104 0.000 0.741 62 E HN 0.337 nan 8.360 nan 0.000 0.458 63 R N 1.160 121.673 120.500 0.022 0.000 2.073 63 R HA -0.200 4.244 4.340 0.173 0.000 0.234 63 R C 2.279 178.565 176.300 -0.024 0.000 1.134 63 R CA 1.762 57.845 56.100 -0.028 0.000 0.952 63 R CB -0.110 30.129 30.300 -0.102 0.000 0.850 63 R HN 0.148 nan 8.270 nan 0.000 0.433 64 E N -0.169 120.027 120.200 -0.007 0.000 2.070 64 E HA -0.185 4.268 4.350 0.173 0.000 0.197 64 E C 1.853 178.444 176.600 -0.014 0.000 1.004 64 E CA 1.812 58.223 56.400 0.017 0.000 0.805 64 E CB 0.064 29.784 29.700 0.034 0.000 0.744 64 E HN 0.231 nan 8.360 nan 0.000 0.451 65 V N 0.513 120.410 119.914 -0.027 0.000 2.358 65 V HA -0.235 3.989 4.120 0.173 0.000 0.246 65 V C 2.433 178.507 176.094 -0.034 0.000 1.047 65 V CA 1.859 64.121 62.300 -0.065 0.000 1.035 65 V CB -0.485 31.276 31.823 -0.104 0.000 0.658 65 V HN 0.254 nan 8.190 nan 0.000 0.452 66 S N -0.014 115.687 115.700 0.002 0.000 2.359 66 S HA -0.156 4.418 4.470 0.173 0.000 0.224 66 S C 1.896 176.473 174.600 -0.039 0.000 1.035 66 S CA 1.826 60.023 58.200 -0.006 0.000 1.018 66 S CB -0.364 62.837 63.200 0.002 0.000 0.876 66 S HN 0.491 nan 8.310 nan 0.000 0.448 67 I N 1.284 121.826 120.570 -0.048 0.000 2.179 67 I HA -0.203 4.071 4.170 0.173 0.000 0.242 67 I C 2.108 178.126 176.117 -0.165 0.000 1.088 67 I CA 1.145 62.399 61.300 -0.078 0.000 1.357 67 I CB -0.388 37.596 38.000 -0.027 0.000 1.051 67 I HN 0.225 nan 8.210 nan 0.000 0.409 68 L N 0.410 121.515 121.223 -0.197 0.000 2.079 68 L HA -0.239 4.205 4.340 0.173 0.000 0.210 68 L C 2.451 179.227 176.870 -0.157 0.000 1.081 68 L CA 1.506 56.189 54.840 -0.261 0.000 0.752 68 L CB -0.537 41.406 42.059 -0.194 0.000 0.896 68 L HN 0.190 nan 8.230 nan 0.000 0.433 69 K N -0.133 120.207 120.400 -0.101 0.000 2.280 69 K HA -0.161 4.262 4.320 0.173 0.000 0.202 69 K C 1.809 178.382 176.600 -0.044 0.000 1.047 69 K CA 1.077 57.325 56.287 -0.065 0.000 0.942 69 K CB -0.026 32.447 32.500 -0.044 0.000 0.739 69 K HN 0.448 nan 8.250 nan 0.000 0.457 70 E N 0.866 121.036 120.200 -0.049 0.000 2.230 70 E HA -0.020 4.434 4.350 0.173 0.000 0.192 70 E C 0.711 177.335 176.600 0.041 0.000 0.987 70 E CA 0.258 56.649 56.400 -0.016 0.000 0.841 70 E CB -0.013 29.666 29.700 -0.034 0.000 0.783 70 E HN 0.380 nan 8.360 nan 0.000 0.481 71 I N -0.274 120.309 120.570 0.022 0.000 2.365 71 I HA 0.362 4.636 4.170 0.173 0.000 0.291 71 I C -0.533 175.636 176.117 0.088 0.000 1.004 71 I CA -0.880 60.517 61.300 0.161 0.000 1.311 71 I CB 1.064 39.116 38.000 0.086 0.000 1.401 71 I HN -0.222 nan 8.210 nan 0.000 0.491 72 Q N 5.946 125.804 119.800 0.096 0.000 2.275 72 Q HA 0.474 4.918 4.340 0.173 0.000 0.258 72 Q C -1.611 174.214 176.000 -0.292 0.000 0.960 72 Q CA -0.494 55.275 55.803 -0.057 0.000 0.801 72 Q CB 1.076 29.815 28.738 0.002 0.000 1.302 72 Q HN 0.891 nan 8.270 nan 0.000 0.433 73 H N 3.546 122.367 119.070 -0.416 0.000 3.114 73 H HA 0.198 4.859 4.556 0.174 0.000 0.325 73 H C -2.648 172.534 175.328 -0.244 0.000 1.206 73 H CA -1.344 54.396 56.048 -0.513 0.000 1.316 73 H CB 2.126 31.239 29.762 -1.081 0.000 1.981 73 H HN 0.438 nan 8.280 nan 0.000 0.527 74 P HA -0.050 nan 4.420 nan 0.000 0.219 74 P C 0.182 177.467 177.300 -0.025 0.000 1.146 74 P CA 1.522 64.488 63.100 -0.225 0.000 0.808 74 P CB 0.231 31.758 31.700 -0.287 0.000 0.779 75 N N -1.741 117.075 118.700 0.193 0.000 2.235 75 N HA 0.125 4.969 4.740 0.173 0.000 0.209 75 N C -0.801 174.818 175.510 0.182 0.000 1.122 75 N CA -0.122 53.050 53.050 0.204 0.000 0.845 75 N CB 0.558 39.190 38.487 0.242 0.000 1.004 75 N HN -0.073 nan 8.380 nan 0.000 0.499 76 V N 1.850 121.867 119.914 0.172 0.000 2.709 76 V HA 0.373 4.596 4.120 0.173 0.000 0.308 76 V C 0.387 176.560 176.094 0.131 0.000 1.062 76 V CA -1.389 61.027 62.300 0.193 0.000 0.901 76 V CB 1.720 33.672 31.823 0.215 0.000 1.003 76 V HN 0.105 nan 8.190 nan 0.000 0.425 77 I N 1.770 122.447 120.570 0.178 0.000 3.292 77 I HA 0.469 4.743 4.170 0.173 0.000 0.279 77 I C 0.550 176.688 176.117 0.036 0.000 1.268 77 I CA 0.303 61.671 61.300 0.113 0.000 1.342 77 I CB 0.353 38.444 38.000 0.150 0.000 1.366 77 I HN 0.804 nan 8.210 nan 0.000 0.615 78 T N 2.099 116.676 114.554 0.038 0.000 2.916 78 T HA 0.627 5.080 4.350 0.173 0.000 0.292 78 T C -0.736 173.983 174.700 0.033 0.000 1.055 78 T CA -0.908 61.200 62.100 0.014 0.000 1.009 78 T CB 1.893 70.784 68.868 0.038 0.000 1.118 78 T HN 0.685 nan 8.240 nan 0.000 0.497 79 L N 1.781 123.004 121.223 -0.001 0.000 2.282 79 L HA 0.423 4.867 4.340 0.173 0.000 0.288 79 L C 1.076 177.963 176.870 0.028 0.000 1.033 79 L CA -0.295 54.539 54.840 -0.011 0.000 0.807 79 L CB 0.770 42.782 42.059 -0.078 0.000 1.209 79 L HN 0.945 nan 8.230 nan 0.000 0.423 80 H N 3.710 122.728 119.070 -0.086 0.000 2.370 80 H HA 0.308 4.968 4.556 0.173 0.000 0.304 80 H C -0.334 174.905 175.328 -0.149 0.000 1.055 80 H CA 0.600 56.572 56.048 -0.127 0.000 1.373 80 H CB 0.836 30.410 29.762 -0.314 0.000 1.423 80 H HN 0.678 nan 8.280 nan 0.000 0.533 81 E N 0.038 120.076 120.200 -0.270 0.000 2.423 81 E HA 0.350 4.804 4.350 0.173 0.000 0.280 81 E C -1.626 174.825 176.600 -0.248 0.000 1.030 81 E CA -0.701 55.514 56.400 -0.307 0.000 0.812 81 E CB 3.406 32.971 29.700 -0.226 0.000 1.313 81 E HN -0.054 nan 8.360 nan 0.000 0.456 82 V N 1.940 121.657 119.914 -0.328 0.000 2.588 82 V HA 0.464 4.688 4.120 0.173 0.000 0.304 82 V C -1.325 174.537 176.094 -0.386 0.000 1.042 82 V CA -0.751 61.328 62.300 -0.368 0.000 0.877 82 V CB 1.003 32.446 31.823 -0.633 0.000 0.996 82 V HN 0.557 nan 8.190 nan 0.000 0.425 83 Y N 2.199 122.367 120.300 -0.220 0.000 2.587 83 Y HA 0.761 5.415 4.550 0.173 0.000 0.337 83 Y C 0.335 176.209 175.900 -0.043 0.000 1.065 83 Y CA -0.845 57.201 58.100 -0.089 0.000 1.126 83 Y CB 2.028 40.433 38.460 -0.093 0.000 1.279 83 Y HN 0.793 nan 8.280 nan 0.000 0.489 84 E N 0.352 120.683 120.200 0.219 0.000 2.412 84 E HA 0.592 5.045 4.350 0.173 0.000 0.279 84 E C -1.829 174.870 176.600 0.166 0.000 0.984 84 E CA -1.090 55.421 56.400 0.184 0.000 0.788 84 E CB 2.370 32.227 29.700 0.262 0.000 1.277 84 E HN 0.629 nan 8.360 nan 0.000 0.455 85 N N 0.203 118.986 118.700 0.138 0.000 3.418 85 N HA 0.285 5.129 4.740 0.173 0.000 0.316 85 N C 0.073 175.639 175.510 0.094 0.000 1.601 85 N CA -0.883 52.236 53.050 0.116 0.000 0.805 85 N CB 0.308 38.868 38.487 0.120 0.000 1.873 85 N HN 0.321 nan 8.380 nan 0.000 0.615 86 K N -0.746 119.700 120.400 0.076 0.000 2.209 86 K HA -0.070 4.353 4.320 0.173 0.000 0.204 86 K C 1.145 177.780 176.600 0.059 0.000 1.048 86 K CA 1.759 58.081 56.287 0.059 0.000 0.940 86 K CB -0.458 32.070 32.500 0.047 0.000 0.729 86 K HN 0.788 nan 8.250 nan 0.000 0.451 87 T N -0.656 113.941 114.554 0.072 0.000 3.015 87 T HA 0.032 4.486 4.350 0.173 0.000 0.250 87 T C -0.128 174.626 174.700 0.090 0.000 1.057 87 T CA 0.034 62.176 62.100 0.070 0.000 1.066 87 T CB 0.403 69.311 68.868 0.066 0.000 0.959 87 T HN -0.058 nan 8.240 nan 0.000 0.488 88 D N 0.293 120.761 120.400 0.114 0.000 2.661 88 D HA 0.505 5.249 4.640 0.173 0.000 0.228 88 D C -1.219 175.144 176.300 0.104 0.000 1.183 88 D CA -0.350 53.730 54.000 0.133 0.000 0.844 88 D CB 2.609 43.542 40.800 0.223 0.000 1.555 88 D HN 0.037 nan 8.370 nan 0.000 0.453 89 V N 1.463 121.417 119.914 0.067 0.000 2.532 89 V HA 0.496 4.720 4.120 0.173 0.000 0.295 89 V C -0.075 175.961 176.094 -0.096 0.000 1.041 89 V CA -0.611 61.688 62.300 -0.001 0.000 0.926 89 V CB 1.482 33.286 31.823 -0.031 0.000 0.992 89 V HN 0.345 nan 8.190 nan 0.000 0.457 90 I N 5.251 125.710 120.570 -0.184 0.000 2.411 90 I HA 0.400 4.674 4.170 0.173 0.000 0.284 90 I C -0.456 175.466 176.117 -0.325 0.000 1.012 90 I CA 0.005 61.075 61.300 -0.384 0.000 1.119 90 I CB 1.400 39.069 38.000 -0.551 0.000 1.261 90 I HN 0.330 nan 8.210 nan 0.000 0.448 91 L N 6.223 127.256 121.223 -0.316 0.000 2.264 91 L HA 0.466 4.909 4.340 0.173 0.000 0.289 91 L C -0.345 176.382 176.870 -0.238 0.000 1.044 91 L CA -0.689 54.000 54.840 -0.252 0.000 0.807 91 L CB 0.820 42.772 42.059 -0.180 0.000 1.192 91 L HN 0.392 nan 8.230 nan 0.000 0.425 92 I N 5.536 125.974 120.570 -0.220 0.000 2.281 92 I HA 0.278 4.552 4.170 0.173 0.000 0.293 92 I C 0.218 176.294 176.117 -0.067 0.000 1.085 92 I CA 0.025 61.194 61.300 -0.218 0.000 1.257 92 I CB 0.362 38.165 38.000 -0.328 0.000 1.430 92 I HN 0.478 nan 8.210 nan 0.000 0.489 93 L N 4.516 125.751 121.223 0.021 0.000 2.352 93 L HA 0.417 4.861 4.340 0.173 0.000 0.269 93 L C 0.873 177.886 176.870 0.238 0.000 1.034 93 L CA -0.881 54.020 54.840 0.102 0.000 0.806 93 L CB 1.199 43.302 42.059 0.073 0.000 1.244 93 L HN 0.519 nan 8.230 nan 0.000 0.447 94 E N 1.440 121.765 120.200 0.209 0.000 2.465 94 E HA 0.005 4.458 4.350 0.173 0.000 0.260 94 E C -0.877 175.786 176.600 0.105 0.000 0.980 94 E CA -0.586 55.919 56.400 0.175 0.000 0.927 94 E CB 0.863 30.626 29.700 0.105 0.000 0.934 94 E HN 0.302 nan 8.360 nan 0.000 0.459 95 L N 5.556 126.799 121.223 0.035 0.000 2.367 95 L HA 0.197 4.641 4.340 0.173 0.000 0.275 95 L C -1.136 175.742 176.870 0.013 0.000 1.129 95 L CA -0.148 54.702 54.840 0.018 0.000 0.839 95 L CB 1.306 43.342 42.059 -0.038 0.000 1.133 95 L HN 0.336 nan 8.230 nan 0.000 0.453 96 V N 6.097 126.031 119.914 0.033 0.000 2.350 96 V HA 0.538 4.762 4.120 0.173 0.000 0.285 96 V C 0.776 176.888 176.094 0.030 0.000 1.014 96 V CA 0.053 62.370 62.300 0.029 0.000 0.831 96 V CB 0.768 32.617 31.823 0.043 0.000 1.000 96 V HN 0.952 nan 8.190 nan 0.000 0.433 97 A N 3.276 126.108 122.820 0.020 0.000 2.308 97 A HA 0.416 4.840 4.320 0.173 0.000 0.217 97 A C 1.767 179.372 177.584 0.036 0.000 1.216 97 A CA 0.731 52.783 52.037 0.024 0.000 0.864 97 A CB 0.145 19.150 19.000 0.009 0.000 0.902 97 A HN 0.937 nan 8.150 nan 0.000 0.499 98 G N -0.667 108.157 108.800 0.040 0.000 3.337 98 G HA2 0.473 4.537 3.960 0.173 0.000 0.246 98 G HA3 0.473 4.537 3.960 0.173 0.000 0.246 98 G C 0.816 175.764 174.900 0.080 0.000 1.131 98 G CA 0.498 45.632 45.100 0.057 0.000 0.773 98 G HN 1.458 nan 8.290 nan 0.000 0.544 99 G N 0.048 108.892 108.800 0.074 0.000 2.795 99 G HA2 -0.177 3.887 3.960 0.173 0.000 0.664 99 G HA3 -0.177 3.887 3.960 0.173 0.000 0.664 99 G C -0.358 174.595 174.900 0.088 0.000 1.381 99 G CA -0.693 44.461 45.100 0.091 0.000 0.853 99 G HN 0.426 nan 8.290 nan 0.000 0.545 100 E N -0.250 120.015 120.200 0.108 0.000 2.373 100 E HA 0.258 4.712 4.350 0.173 0.000 0.267 100 E C 1.573 178.235 176.600 0.104 0.000 1.032 100 E CA -0.338 56.125 56.400 0.106 0.000 0.889 100 E CB 1.144 30.943 29.700 0.166 0.000 0.984 100 E HN 0.587 nan 8.360 nan 0.000 0.425 101 L N 4.352 125.583 121.223 0.014 0.000 2.089 101 L HA -0.237 4.207 4.340 0.173 0.000 0.213 101 L C 1.748 178.647 176.870 0.049 0.000 1.079 101 L CA 1.729 56.519 54.840 -0.084 0.000 0.758 101 L CB -0.602 41.311 42.059 -0.245 0.000 0.891 101 L HN 0.717 nan 8.230 nan 0.000 0.433 102 F N 0.688 120.618 119.950 -0.034 0.000 2.087 102 F HA -0.302 4.330 4.527 0.175 0.000 0.299 102 F C 2.207 178.031 175.800 0.039 0.000 1.100 102 F CA 2.414 60.415 58.000 0.002 0.000 1.226 102 F CB -0.425 38.573 39.000 -0.003 0.000 0.983 102 F HN 0.278 nan 8.300 nan 0.000 0.479 103 D N -0.759 119.697 120.400 0.094 0.000 2.234 103 D HA -0.145 4.599 4.640 0.173 0.000 0.205 103 D C 2.087 178.380 176.300 -0.012 0.000 0.962 103 D CA 0.844 54.834 54.000 -0.016 0.000 0.855 103 D CB -0.510 40.366 40.800 0.127 0.000 0.951 103 D HN 0.384 nan 8.370 nan 0.000 0.500 104 F N 1.840 121.745 119.950 -0.076 0.000 2.146 104 F HA -0.103 4.528 4.527 0.173 0.000 0.298 104 F C 2.115 177.860 175.800 -0.091 0.000 1.096 104 F CA 1.045 59.015 58.000 -0.050 0.000 1.275 104 F CB -0.177 38.817 39.000 -0.009 0.000 1.008 104 F HN -0.178 nan 8.300 nan 0.000 0.480 105 L N -0.059 121.183 121.223 0.033 0.000 2.141 105 L HA -0.155 4.289 4.340 0.173 0.000 0.209 105 L C 2.763 179.503 176.870 -0.217 0.000 1.094 105 L CA 0.963 55.750 54.840 -0.088 0.000 0.763 105 L CB -1.270 40.739 42.059 -0.083 0.000 0.908 105 L HN 0.238 nan 8.230 nan 0.000 0.437 106 A N -0.037 122.603 122.820 -0.300 0.000 1.930 106 A HA -0.188 4.236 4.320 0.173 0.000 0.217 106 A C 2.041 179.497 177.584 -0.213 0.000 1.175 106 A CA 1.441 53.304 52.037 -0.290 0.000 0.627 106 A CB -0.286 18.500 19.000 -0.358 0.000 0.815 106 A HN 0.363 nan 8.150 nan 0.000 0.443 107 E N 0.179 120.240 120.200 -0.231 0.000 1.987 107 E HA -0.176 4.278 4.350 0.173 0.000 0.200 107 E C 1.848 178.299 176.600 -0.248 0.000 0.990 107 E CA 1.641 57.901 56.400 -0.232 0.000 0.859 107 E CB -0.236 29.293 29.700 -0.285 0.000 0.805 107 E HN 0.602 nan 8.360 nan 0.000 0.499 108 K N 0.192 120.373 120.400 -0.366 0.000 2.317 108 K HA -0.251 4.173 4.320 0.173 0.000 0.206 108 K C 0.559 177.057 176.600 -0.170 0.000 1.039 108 K CA 2.396 58.512 56.287 -0.286 0.000 0.935 108 K CB -0.585 31.711 32.500 -0.339 0.000 0.733 108 K HN 0.255 nan 8.250 nan 0.000 0.487 109 E N -2.111 117.990 120.200 -0.165 0.000 0.000 109 E HA 0.599 5.053 4.350 0.173 0.000 0.000 109 E C -0.839 nan 176.600 nan 0.000 0.000 109 E CA -0.369 nan 56.400 nan 0.000 0.000 109 E CB 0.619 nan 29.700 nan 0.000 0.000 109 E HN 0.374 nan 8.360 nan 0.000 0.000 110 S N -1.558 114.103 115.700 -0.065 0.000 0.000 110 S HA 0.604 5.178 4.470 0.173 0.000 0.000 110 S C -1.778 172.813 174.600 -0.015 0.000 0.000 110 S CA -0.295 57.870 58.200 -0.059 0.000 0.000 110 S CB 0.313 63.465 63.200 -0.081 0.000 0.000 110 S HN 1.019 nan 8.310 nan 0.000 0.000 111 L N 2.492 123.725 121.223 0.017 0.000 2.334 111 L HA 0.540 4.984 4.340 0.173 0.000 0.275 111 L C 0.979 177.878 176.870 0.048 0.000 1.036 111 L CA -0.815 54.070 54.840 0.074 0.000 0.807 111 L CB 1.627 43.784 42.059 0.163 0.000 1.231 111 L HN 0.889 nan 8.230 nan 0.000 0.438 112 T N -2.544 112.041 114.554 0.052 0.000 2.813 112 T HA 0.075 4.529 4.350 0.173 0.000 0.297 112 T C 0.876 175.620 174.700 0.072 0.000 1.036 112 T CA -0.407 61.718 62.100 0.043 0.000 1.044 112 T CB 1.031 69.915 68.868 0.026 0.000 0.993 112 T HN 0.690 nan 8.240 nan 0.000 0.535 113 E N 0.380 120.634 120.200 0.091 0.000 2.110 113 E HA -0.156 4.297 4.350 0.173 0.000 0.193 113 E C 2.162 178.799 176.600 0.062 0.000 0.988 113 E CA 1.425 57.927 56.400 0.169 0.000 0.804 113 E CB 0.023 29.875 29.700 0.254 0.000 0.745 113 E HN 0.784 nan 8.360 nan 0.000 0.458 114 E N 0.410 120.611 120.200 0.003 0.000 2.107 114 E HA -0.172 4.282 4.350 0.173 0.000 0.191 114 E C 1.944 178.489 176.600 -0.092 0.000 0.982 114 E CA 0.770 57.123 56.400 -0.077 0.000 0.809 114 E CB 0.021 29.680 29.700 -0.069 0.000 0.756 114 E HN 0.295 nan 8.360 nan 0.000 0.459 115 E N 0.824 121.001 120.200 -0.038 0.000 2.110 115 E HA -0.180 4.274 4.350 0.173 0.000 0.193 115 E C 2.079 178.702 176.600 0.039 0.000 0.988 115 E CA 0.905 57.280 56.400 -0.042 0.000 0.804 115 E CB -0.104 29.629 29.700 0.054 0.000 0.745 115 E HN 0.204 nan 8.360 nan 0.000 0.458 116 A N 1.249 124.139 122.820 0.116 0.000 1.877 116 A HA -0.214 4.210 4.320 0.173 0.000 0.216 116 A C 2.496 180.104 177.584 0.040 0.000 1.186 116 A CA 2.270 54.419 52.037 0.186 0.000 0.620 116 A CB -1.193 17.940 19.000 0.223 0.000 0.822 116 A HN 0.412 nan 8.150 nan 0.000 0.443 117 T N -2.197 112.248 114.554 -0.183 0.000 2.867 117 T HA -0.141 4.313 4.350 0.173 0.000 0.268 117 T C 1.730 176.274 174.700 -0.259 0.000 1.057 117 T CA 1.381 63.231 62.100 -0.417 0.000 1.136 117 T CB -0.348 68.089 68.868 -0.718 0.000 0.874 117 T HN 0.563 nan 8.240 nan 0.000 0.466 118 E N 0.414 120.482 120.200 -0.220 0.000 2.085 118 E HA -0.143 4.311 4.350 0.173 0.000 0.194 118 E C 1.753 178.228 176.600 -0.209 0.000 0.994 118 E CA 1.206 57.457 56.400 -0.249 0.000 0.801 118 E CB -0.280 29.213 29.700 -0.345 0.000 0.743 118 E HN 0.699 nan 8.360 nan 0.000 0.453 119 F N 0.433 120.315 119.950 -0.114 0.000 2.128 119 F HA -0.098 4.532 4.527 0.173 0.000 0.295 119 F C 2.511 178.263 175.800 -0.080 0.000 1.100 119 F CA 0.514 58.457 58.000 -0.095 0.000 1.260 119 F CB -0.090 38.866 39.000 -0.073 0.000 1.009 119 F HN 0.004 nan 8.300 nan 0.000 0.476 120 L N 0.052 121.345 121.223 0.117 0.000 2.083 120 L HA -0.242 4.202 4.340 0.173 0.000 0.209 120 L C 2.262 179.126 176.870 -0.010 0.000 1.083 120 L CA 1.451 56.316 54.840 0.041 0.000 0.752 120 L CB -0.445 41.596 42.059 -0.029 0.000 0.899 120 L HN 0.084 nan 8.230 nan 0.000 0.433 121 K N -0.531 119.821 120.400 -0.081 0.000 2.097 121 K HA -0.222 4.202 4.320 0.173 0.000 0.206 121 K C 2.115 178.709 176.600 -0.010 0.000 1.049 121 K CA 1.404 57.647 56.287 -0.074 0.000 0.933 121 K CB -0.097 32.330 32.500 -0.121 0.000 0.717 121 K HN 0.423 nan 8.250 nan 0.000 0.442 122 Q N 0.370 120.174 119.800 0.007 0.000 2.123 122 Q HA -0.071 4.373 4.340 0.173 0.000 0.199 122 Q C 2.148 178.187 176.000 0.065 0.000 0.966 122 Q CA 1.039 56.868 55.803 0.043 0.000 0.845 122 Q CB -0.051 28.711 28.738 0.040 0.000 0.907 122 Q HN 0.331 nan 8.270 nan 0.000 0.439 123 I N 0.696 121.301 120.570 0.059 0.000 2.179 123 I HA -0.297 3.977 4.170 0.173 0.000 0.242 123 I C 2.136 178.274 176.117 0.035 0.000 1.088 123 I CA 1.149 62.473 61.300 0.040 0.000 1.357 123 I CB -0.238 37.784 38.000 0.036 0.000 1.051 123 I HN 0.194 nan 8.210 nan 0.000 0.409 124 L N 0.397 121.651 121.223 0.052 0.000 2.083 124 L HA -0.212 4.232 4.340 0.173 0.000 0.209 124 L C 2.299 179.212 176.870 0.071 0.000 1.083 124 L CA 1.133 56.010 54.840 0.061 0.000 0.752 124 L CB -0.789 41.317 42.059 0.079 0.000 0.899 124 L HN 0.329 nan 8.230 nan 0.000 0.433 125 N N 0.496 119.245 118.700 0.082 0.000 2.120 125 N HA -0.129 4.715 4.740 0.173 0.000 0.188 125 N C 1.886 177.449 175.510 0.087 0.000 1.024 125 N CA 1.585 54.722 53.050 0.146 0.000 0.852 125 N CB -0.613 37.986 38.487 0.188 0.000 1.003 125 N HN 0.352 nan 8.380 nan 0.000 0.424 126 G N 0.727 109.549 108.800 0.037 0.000 2.418 126 G HA2 -0.164 3.900 3.960 0.173 0.000 0.217 126 G HA3 -0.164 3.900 3.960 0.173 0.000 0.217 126 G C 1.687 176.565 174.900 -0.037 0.000 1.158 126 G CA 0.719 45.775 45.100 -0.073 0.000 0.771 126 G HN 0.207 nan 8.290 nan 0.000 0.545 127 V N -0.231 119.657 119.914 -0.043 0.000 2.548 127 V HA -0.130 4.094 4.120 0.173 0.000 0.249 127 V C 2.247 178.233 176.094 -0.180 0.000 1.055 127 V CA 1.426 63.621 62.300 -0.175 0.000 1.065 127 V CB -0.631 31.034 31.823 -0.262 0.000 0.681 127 V HN 0.463 nan 8.190 nan 0.000 0.462 128 Y N 0.327 120.540 120.300 -0.145 0.000 2.165 128 Y HA -0.333 4.321 4.550 0.175 0.000 0.286 128 Y C 2.446 178.328 175.900 -0.030 0.000 1.155 128 Y CA 1.886 59.950 58.100 -0.060 0.000 1.164 128 Y CB -0.678 37.785 38.460 0.005 0.000 0.978 128 Y HN 0.393 nan 8.280 nan 0.000 0.513 129 Y N 0.100 120.272 120.300 -0.213 0.000 2.097 129 Y HA -0.283 4.372 4.550 0.175 0.000 0.282 129 Y C 2.173 177.965 175.900 -0.179 0.000 1.152 129 Y CA 2.234 60.155 58.100 -0.298 0.000 1.136 129 Y CB -0.691 37.433 38.460 -0.560 0.000 0.975 129 Y HN 0.151 nan 8.280 nan 0.000 0.498 130 L N -0.899 120.255 121.223 -0.114 0.000 2.046 130 L HA -0.261 4.182 4.340 0.173 0.000 0.208 130 L C 2.403 179.267 176.870 -0.011 0.000 1.077 130 L CA 1.529 56.340 54.840 -0.049 0.000 0.747 130 L CB -0.757 41.403 42.059 0.167 0.000 0.896 130 L HN 0.289 nan 8.230 nan 0.000 0.432 131 H N -0.958 118.026 119.070 -0.145 0.000 2.428 131 H HA -0.043 4.619 4.556 0.177 0.000 0.296 131 H C 2.582 177.789 175.328 -0.202 0.000 1.062 131 H CA 0.867 56.836 56.048 -0.132 0.000 1.350 131 H CB -0.202 29.524 29.762 -0.059 0.000 1.403 131 H HN 0.164 nan 8.280 nan 0.000 0.533 132 S N 0.009 115.588 115.700 -0.202 0.000 2.400 132 S HA -0.057 4.517 4.470 0.173 0.000 0.232 132 S C 1.804 176.253 174.600 -0.251 0.000 1.025 132 S CA 0.687 58.707 58.200 -0.301 0.000 0.993 132 S CB -0.113 62.797 63.200 -0.484 0.000 0.808 132 S HN 0.319 nan 8.310 nan 0.000 0.478 133 L N 1.394 122.443 121.223 -0.289 0.000 2.653 133 L HA 0.169 4.612 4.340 0.173 0.000 0.232 133 L C 0.251 177.032 176.870 -0.148 0.000 1.169 133 L CA 0.016 54.712 54.840 -0.240 0.000 0.951 133 L CB -0.195 41.668 42.059 -0.327 0.000 1.181 133 L HN 0.169 nan 8.230 nan 0.000 0.460 134 Q N -0.133 119.592 119.800 -0.125 0.000 2.480 134 Q HA -0.199 4.245 4.340 0.173 0.000 0.265 134 Q C -0.217 175.729 176.000 -0.090 0.000 1.072 134 Q CA 1.102 56.839 55.803 -0.111 0.000 1.018 134 Q CB -1.925 26.753 28.738 -0.101 0.000 1.433 134 Q HN 0.496 nan 8.270 nan 0.000 0.513 135 I N 0.586 121.122 120.570 -0.056 0.000 2.321 135 I HA 0.427 4.701 4.170 0.173 0.000 0.291 135 I C 0.611 176.715 176.117 -0.021 0.000 0.998 135 I CA -0.361 60.934 61.300 -0.009 0.000 1.227 135 I CB 1.539 39.575 38.000 0.060 0.000 1.368 135 I HN 0.130 nan 8.210 nan 0.000 0.466 136 A N 5.509 128.204 122.820 -0.208 0.000 2.289 136 A HA 0.226 4.649 4.320 0.173 0.000 0.298 136 A C 0.846 178.190 177.584 -0.400 0.000 1.208 136 A CA -0.328 51.408 52.037 -0.503 0.000 0.845 136 A CB 0.214 18.452 19.000 -1.270 0.000 1.125 136 A HN 0.876 nan 8.150 nan 0.000 0.517 137 H N 2.420 121.335 119.070 -0.259 0.000 2.343 137 H HA -0.095 4.567 4.556 0.177 0.000 0.303 137 H C 0.045 175.357 175.328 -0.027 0.000 1.068 137 H CA 2.099 58.063 56.048 -0.140 0.000 1.359 137 H CB -0.038 29.629 29.762 -0.158 0.000 1.402 137 H HN 0.806 nan 8.280 nan 0.000 0.515 138 F N -0.195 119.864 119.950 0.181 0.000 2.871 138 F HA -0.214 4.410 4.527 0.161 0.000 0.326 138 F C 0.332 176.191 175.800 0.098 0.000 0.675 138 F CA 1.273 59.325 58.000 0.087 0.000 1.188 138 F CB -1.700 37.313 39.000 0.022 0.000 1.567 138 F HN 0.315 nan 8.300 nan 0.000 0.325 139 D N 0.533 121.192 120.400 0.432 0.000 2.914 139 D HA 0.304 5.048 4.640 0.173 0.000 0.349 139 D C -0.173 176.231 176.300 0.174 0.000 1.540 139 D CA 0.017 54.170 54.000 0.256 0.000 0.778 139 D CB 0.038 40.916 40.800 0.130 0.000 1.213 139 D HN 0.109 nan 8.370 nan 0.000 0.451 140 L N 1.908 123.169 121.223 0.064 0.000 2.361 140 L HA 0.326 4.770 4.340 0.173 0.000 0.278 140 L C 0.480 177.186 176.870 -0.273 0.000 1.113 140 L CA 0.380 55.096 54.840 -0.207 0.000 0.849 140 L CB 0.356 42.313 42.059 -0.170 0.000 1.155 140 L HN 0.054 nan 8.230 nan 0.000 0.452 141 K N 2.189 122.333 120.400 -0.428 0.000 2.642 141 K HA 0.383 4.806 4.320 0.173 0.000 0.290 141 K C -2.826 173.497 176.600 -0.462 0.000 1.006 141 K CA -1.517 54.263 56.287 -0.844 0.000 0.869 141 K CB 1.148 32.811 32.500 -1.395 0.000 1.499 141 K HN -0.118 nan 8.250 nan 0.000 0.403 142 P HA -0.248 nan 4.420 nan 0.000 0.219 142 P C 0.857 178.138 177.300 -0.032 0.000 1.146 142 P CA 1.563 64.610 63.100 -0.087 0.000 0.808 142 P CB 0.087 31.848 31.700 0.100 0.000 0.779 143 E N -0.813 119.324 120.200 -0.105 0.000 2.268 143 E HA -0.139 4.315 4.350 0.173 0.000 0.195 143 E C 0.894 177.445 176.600 -0.081 0.000 0.995 143 E CA 0.893 57.233 56.400 -0.099 0.000 0.836 143 E CB -0.712 28.837 29.700 -0.252 0.000 0.763 143 E HN 0.125 nan 8.360 nan 0.000 0.491 144 N N 0.475 119.101 118.700 -0.123 0.000 2.279 144 N HA 0.251 5.095 4.740 0.173 0.000 0.226 144 N C -0.877 174.575 175.510 -0.097 0.000 1.126 144 N CA 0.182 53.178 53.050 -0.091 0.000 0.846 144 N CB 0.632 39.064 38.487 -0.092 0.000 1.050 144 N HN 0.236 nan 8.380 nan 0.000 0.502 145 I N 1.183 121.702 120.570 -0.084 0.000 2.439 145 I HA 0.301 4.575 4.170 0.173 0.000 0.283 145 I C -0.601 175.493 176.117 -0.038 0.000 1.023 145 I CA -0.333 60.923 61.300 -0.073 0.000 1.100 145 I CB 1.280 39.212 38.000 -0.113 0.000 1.238 145 I HN -0.288 nan 8.210 nan 0.000 0.445 146 M N 6.517 126.115 119.600 -0.002 0.000 2.383 146 M HA 0.499 5.082 4.480 0.173 0.000 0.325 146 M C -0.829 175.483 176.300 0.020 0.000 1.092 146 M CA -0.887 54.424 55.300 0.018 0.000 0.961 146 M CB 2.017 34.640 32.600 0.039 0.000 1.672 146 M HN 0.244 nan 8.290 nan 0.000 0.438 147 L N 2.603 123.837 121.223 0.018 0.000 2.312 147 L HA 0.334 4.778 4.340 0.173 0.000 0.281 147 L C 1.432 178.312 176.870 0.017 0.000 1.070 147 L CA 0.156 55.004 54.840 0.013 0.000 0.805 147 L CB 0.603 42.654 42.059 -0.014 0.000 1.174 147 L HN 0.709 nan 8.230 nan 0.000 0.434 148 L N 0.926 122.153 121.223 0.007 0.000 2.083 148 L HA -0.050 4.393 4.340 0.173 0.000 0.209 148 L C 0.238 177.111 176.870 0.004 0.000 1.083 148 L CA 1.292 56.133 54.840 0.002 0.000 0.752 148 L CB 0.042 42.095 42.059 -0.010 0.000 0.899 148 L HN 0.677 nan 8.230 nan 0.000 0.433 149 D N -1.658 118.744 120.400 0.003 0.000 2.764 149 D HA 0.100 4.844 4.640 0.173 0.000 0.227 149 D C 0.586 176.906 176.300 0.033 0.000 1.347 149 D CA -0.407 53.603 54.000 0.016 0.000 0.953 149 D CB 1.337 42.139 40.800 0.003 0.000 1.476 149 D HN 0.080 nan 8.370 nan 0.000 0.585 150 R N 2.492 123.041 120.500 0.082 0.000 2.148 150 R HA 0.056 4.500 4.340 0.173 0.000 0.223 150 R C 0.280 176.699 176.300 0.199 0.000 1.088 150 R CA 0.630 56.837 56.100 0.178 0.000 0.985 150 R CB -0.101 30.351 30.300 0.254 0.000 0.880 150 R HN 0.117 nan 8.270 nan 0.000 0.451 151 N N 1.912 120.680 118.700 0.113 0.000 2.346 151 N HA 0.062 4.906 4.740 0.173 0.000 0.225 151 N C -0.144 175.400 175.510 0.056 0.000 1.144 151 N CA 0.220 53.323 53.050 0.088 0.000 0.837 151 N CB 1.128 39.648 38.487 0.055 0.000 1.069 151 N HN 0.188 nan 8.380 nan 0.000 0.487 152 V N -2.228 117.715 119.914 0.048 0.000 2.815 152 V HA 0.504 4.728 4.120 0.173 0.000 0.314 152 V C -1.614 174.484 176.094 0.006 0.000 1.064 152 V CA -1.711 60.595 62.300 0.010 0.000 0.952 152 V CB 2.115 33.926 31.823 -0.020 0.000 1.020 152 V HN -0.207 nan 8.190 nan 0.000 0.439 153 P HA 0.001 nan 4.420 nan 0.000 0.221 153 P C 0.206 177.456 177.300 -0.082 0.000 1.150 153 P CA 1.106 64.193 63.100 -0.023 0.000 0.800 153 P CB 0.162 31.844 31.700 -0.030 0.000 0.787 154 K N 0.479 120.804 120.400 -0.126 0.000 2.954 154 K HA 0.302 4.726 4.320 0.173 0.000 0.171 154 K C -2.592 173.859 176.600 -0.248 0.000 1.079 154 K CA -1.739 54.416 56.287 -0.220 0.000 0.908 154 K CB 1.022 33.414 32.500 -0.180 0.000 1.142 154 K HN 0.086 nan 8.250 nan 0.000 0.613 155 P HA -0.018 nan 4.420 nan 0.000 0.266 155 P C -0.488 176.697 177.300 -0.192 0.000 1.195 155 P CA -0.077 62.892 63.100 -0.218 0.000 0.768 155 P CB 0.618 32.172 31.700 -0.243 0.000 0.838 156 R N 2.156 122.598 120.500 -0.096 0.000 2.410 156 R HA 0.474 4.918 4.340 0.173 0.000 0.288 156 R C 0.164 176.464 176.300 -0.001 0.000 1.051 156 R CA -0.942 55.125 56.100 -0.054 0.000 1.021 156 R CB 0.037 30.309 30.300 -0.046 0.000 1.032 156 R HN 0.407 nan 8.270 nan 0.000 0.481 157 I N 1.604 122.192 120.570 0.029 0.000 2.460 157 I HA 0.319 4.593 4.170 0.173 0.000 0.298 157 I C 0.006 176.153 176.117 0.051 0.000 0.989 157 I CA -0.268 61.069 61.300 0.061 0.000 1.173 157 I CB 1.292 39.349 38.000 0.094 0.000 1.338 157 I HN 0.293 nan 8.210 nan 0.000 0.456 158 K N 5.677 126.109 120.400 0.053 0.000 2.468 158 K HA 0.595 5.018 4.320 0.173 0.000 0.252 158 K C -1.176 175.468 176.600 0.074 0.000 0.932 158 K CA -0.589 55.743 56.287 0.075 0.000 0.794 158 K CB 2.088 34.635 32.500 0.078 0.000 1.241 158 K HN 0.406 nan 8.250 nan 0.000 0.428 159 I N 5.261 125.890 120.570 0.099 0.000 2.441 159 I HA 0.218 4.492 4.170 0.173 0.000 0.287 159 I C 0.423 176.657 176.117 0.195 0.000 1.049 159 I CA -0.273 61.065 61.300 0.063 0.000 1.381 159 I CB 0.312 38.326 38.000 0.023 0.000 1.409 159 I HN 0.532 nan 8.210 nan 0.000 0.523 160 I N 1.914 122.551 120.570 0.112 0.000 3.264 160 I HA 0.645 4.919 4.170 0.173 0.000 0.309 160 I C -0.607 175.571 176.117 0.101 0.000 1.099 160 I CA -0.806 60.615 61.300 0.202 0.000 0.989 160 I CB 1.711 39.791 38.000 0.133 0.000 1.250 160 I HN 0.528 nan 8.210 nan 0.000 0.478 161 D N 1.029 121.520 120.400 0.152 0.000 3.830 161 D HA -0.214 4.529 4.640 0.173 0.000 0.247 161 D C -0.834 175.312 176.300 -0.255 0.000 1.073 161 D CA 0.617 54.638 54.000 0.036 0.000 1.116 161 D CB -0.899 39.912 40.800 0.018 0.000 0.909 161 D HN 0.561 nan 8.370 nan 0.000 0.418 162 F N 0.547 120.467 119.950 -0.051 0.000 2.660 162 F HA 0.373 5.000 4.527 0.167 0.000 0.297 162 F C 2.248 177.989 175.800 -0.100 0.000 1.132 162 F CA 0.228 58.140 58.000 -0.148 0.000 1.372 162 F CB 0.538 39.499 39.000 -0.066 0.000 1.003 162 F HN 0.373 nan 8.300 nan 0.000 0.524 163 G N -0.182 108.623 108.800 0.009 0.000 2.471 163 G HA2 -0.111 3.953 3.960 0.173 0.000 0.219 163 G HA3 -0.111 3.953 3.960 0.173 0.000 0.219 163 G C 1.373 176.312 174.900 0.065 0.000 1.125 163 G CA 0.557 45.687 45.100 0.051 0.000 0.775 163 G HN 0.418 nan 8.290 nan 0.000 0.548 164 L N 0.106 121.354 121.223 0.042 0.000 2.766 164 L HA 0.402 4.846 4.340 0.173 0.000 0.242 164 L C 1.429 178.506 176.870 0.345 0.000 1.136 164 L CA -0.452 54.494 54.840 0.178 0.000 0.933 164 L CB 0.343 42.498 42.059 0.159 0.000 1.241 164 L HN 0.150 nan 8.230 nan 0.000 0.522 165 A N 0.048 122.947 122.820 0.133 0.000 2.498 165 A HA 0.277 4.701 4.320 0.173 0.000 0.239 165 A C -0.437 177.267 177.584 0.200 0.000 1.068 165 A CA 0.500 52.636 52.037 0.165 0.000 0.766 165 A CB -0.057 19.028 19.000 0.141 0.000 1.003 165 A HN 0.305 nan 8.150 nan 0.000 0.497 166 H N 1.399 120.560 119.070 0.151 0.000 2.851 166 H HA 0.241 4.876 4.556 0.132 0.000 0.372 166 H C -0.642 174.724 175.328 0.064 0.000 1.158 166 H CA -1.002 55.143 56.048 0.161 0.000 1.159 166 H CB 1.665 31.615 29.762 0.312 0.000 1.757 166 H HN 0.580 nan 8.280 nan 0.000 0.546 167 K N 2.721 123.201 120.400 0.133 0.000 2.339 167 K HA 0.176 4.600 4.320 0.173 0.000 0.286 167 K C -0.122 176.536 176.600 0.096 0.000 1.050 167 K CA -0.384 55.942 56.287 0.065 0.000 0.956 167 K CB 0.740 33.255 32.500 0.024 0.000 0.990 167 K HN 0.395 nan 8.250 nan 0.000 0.475 168 I N 4.093 124.683 120.570 0.033 0.000 2.337 168 I HA 0.076 4.350 4.170 0.173 0.000 0.285 168 I C 0.913 177.017 176.117 -0.020 0.000 1.041 168 I CA -0.191 61.141 61.300 0.053 0.000 1.199 168 I CB 0.858 38.869 38.000 0.018 0.000 1.370 168 I HN 0.473 nan 8.210 nan 0.000 0.470 169 D N 4.263 124.631 120.400 -0.054 0.000 2.271 169 D HA 0.008 4.751 4.640 0.173 0.000 0.206 169 D C 0.999 177.002 176.300 -0.496 0.000 0.967 169 D CA 1.489 55.293 54.000 -0.327 0.000 0.867 169 D CB 0.432 40.922 40.800 -0.516 0.000 0.960 169 D HN 0.435 nan 8.370 nan 0.000 0.509 170 F N -0.587 119.378 119.950 0.025 0.000 2.698 170 F HA 0.309 4.923 4.527 0.144 0.000 0.304 170 F C 1.715 177.527 175.800 0.020 0.000 1.108 170 F CA -0.153 57.860 58.000 0.023 0.000 1.263 170 F CB 1.143 40.161 39.000 0.031 0.000 1.013 170 F HN -0.053 nan 8.300 nan 0.000 0.532 171 G N 1.405 110.282 108.800 0.128 0.000 2.304 171 G HA2 -0.368 3.696 3.960 0.173 0.000 0.252 171 G HA3 -0.368 3.696 3.960 0.173 0.000 0.252 171 G C 0.059 175.019 174.900 0.100 0.000 1.014 171 G CA 0.533 45.685 45.100 0.086 0.000 0.619 171 G HN 0.626 nan 8.290 nan 0.000 0.525 172 N N -0.515 118.278 118.700 0.156 0.000 2.494 172 N HA 0.606 5.450 4.740 0.173 0.000 0.270 172 N C -1.058 174.564 175.510 0.187 0.000 1.285 172 N CA -0.225 52.910 53.050 0.143 0.000 0.812 172 N CB 1.589 40.140 38.487 0.106 0.000 1.557 172 N HN 0.587 nan 8.380 nan 0.000 0.487 173 E N -0.414 119.884 120.200 0.163 0.000 2.312 173 E HA 0.386 4.840 4.350 0.173 0.000 0.267 173 E C -0.994 175.669 176.600 0.104 0.000 0.894 173 E CA -0.964 55.535 56.400 0.164 0.000 0.773 173 E CB 1.087 30.890 29.700 0.172 0.000 1.241 173 E HN 0.485 nan 8.360 nan 0.000 0.432 174 F N 1.595 121.540 119.950 -0.009 0.000 2.270 174 F HA 0.253 4.836 4.527 0.093 0.000 0.295 174 F C 0.038 175.809 175.800 -0.047 0.000 1.087 174 F CA 0.865 58.848 58.000 -0.028 0.000 1.365 174 F CB 0.512 39.499 39.000 -0.021 0.000 1.056 174 F HN 0.489 nan 8.300 nan 0.000 0.506 175 K N 1.040 121.273 120.400 -0.279 0.000 2.550 175 K HA 0.354 4.778 4.320 0.173 0.000 0.252 175 K C -2.160 174.308 176.600 -0.220 0.000 0.943 175 K CA -0.674 55.387 56.287 -0.377 0.000 0.806 175 K CB 1.160 33.520 32.500 -0.233 0.000 1.289 175 K HN 0.174 nan 8.250 nan 0.000 0.435 176 N N 2.262 120.830 118.700 -0.221 0.000 2.324 176 N HA 0.510 5.354 4.740 0.173 0.000 0.285 176 N C -1.754 173.603 175.510 -0.255 0.000 1.076 176 N CA -0.585 52.264 53.050 -0.335 0.000 0.864 176 N CB 1.624 39.976 38.487 -0.225 0.000 1.632 176 N HN 0.689 nan 8.380 nan 0.000 0.478 177 I N 3.213 123.531 120.570 -0.420 0.000 2.495 177 I HA 0.313 4.587 4.170 0.173 0.000 0.277 177 I C -1.081 174.866 176.117 -0.283 0.000 1.045 177 I CA -0.595 60.520 61.300 -0.308 0.000 1.135 177 I CB 0.636 38.205 38.000 -0.717 0.000 1.241 177 I HN 0.471 nan 8.210 nan 0.000 0.469 178 F N 5.464 125.285 119.950 -0.214 0.000 2.404 178 F HA 0.573 5.200 4.527 0.167 0.000 0.358 178 F C 0.949 176.682 175.800 -0.111 0.000 1.120 178 F CA -0.179 57.696 58.000 -0.209 0.000 1.144 178 F CB 0.912 39.796 39.000 -0.193 0.000 1.133 178 F HN 0.395 nan 8.300 nan 0.000 0.495 179 G N 2.373 111.208 108.800 0.060 0.000 2.783 179 G HA2 0.308 4.372 3.960 0.173 0.000 0.182 179 G HA3 0.308 4.372 3.960 0.173 0.000 0.182 179 G C -0.475 174.556 174.900 0.219 0.000 1.516 179 G CA -0.130 45.050 45.100 0.134 0.000 1.079 179 G HN 0.586 nan 8.290 nan 0.000 0.573 180 T N -0.655 114.011 114.554 0.186 0.000 2.780 180 T HA 0.401 4.855 4.350 0.173 0.000 0.294 180 T C -1.771 173.058 174.700 0.215 0.000 0.949 180 T CA -1.265 60.960 62.100 0.210 0.000 1.074 180 T CB 1.880 70.892 68.868 0.239 0.000 0.910 180 T HN 0.061 nan 8.240 nan 0.000 0.501 181 P HA -0.200 nan 4.420 nan 0.000 0.218 181 P C 1.330 178.644 177.300 0.025 0.000 1.152 181 P CA 1.199 64.361 63.100 0.103 0.000 0.857 181 P CB 0.133 31.870 31.700 0.061 0.000 0.787 182 E N -1.876 118.320 120.200 -0.007 0.000 2.265 182 E HA -0.157 4.296 4.350 0.173 0.000 0.196 182 E C 0.800 177.121 176.600 -0.465 0.000 0.996 182 E CA 0.916 57.166 56.400 -0.249 0.000 0.832 182 E CB -0.297 29.164 29.700 -0.397 0.000 0.756 182 E HN 0.269 nan 8.360 nan 0.000 0.491 183 F N -0.338 119.689 119.950 0.128 0.000 2.784 183 F HA 0.143 4.773 4.527 0.171 0.000 0.323 183 F C 0.384 176.276 175.800 0.153 0.000 1.085 183 F CA -0.558 57.541 58.000 0.164 0.000 1.196 183 F CB 0.905 39.975 39.000 0.117 0.000 1.053 183 F HN -0.143 nan 8.300 nan 0.000 0.578 184 V N 0.051 120.023 119.914 0.095 0.000 2.649 184 V HA 0.757 4.980 4.120 0.173 0.000 0.292 184 V C 0.419 176.212 176.094 -0.503 0.000 1.055 184 V CA -1.390 60.802 62.300 -0.180 0.000 1.023 184 V CB 0.540 32.100 31.823 -0.438 0.000 0.992 184 V HN 0.109 nan 8.190 nan 0.000 0.480 185 A N 4.664 127.051 122.820 -0.722 0.000 2.366 185 A HA 0.583 5.007 4.320 0.173 0.000 0.249 185 A C -1.097 175.820 177.584 -1.112 0.000 1.084 185 A CA -1.153 50.037 52.037 -1.411 0.000 0.794 185 A CB -0.129 18.412 19.000 -0.764 0.000 1.034 185 A HN 0.788 nan 8.150 nan 0.000 0.491 186 P HA -0.203 nan 4.420 nan 0.000 0.218 186 P C 1.249 178.239 177.300 -0.517 0.000 1.148 186 P CA 1.669 64.324 63.100 -0.741 0.000 0.822 186 P CB 0.094 31.421 31.700 -0.622 0.000 0.784 187 E N -0.013 119.907 120.200 -0.467 0.000 2.150 187 E HA -0.141 4.313 4.350 0.173 0.000 0.193 187 E C 1.973 178.317 176.600 -0.428 0.000 0.985 187 E CA 1.131 57.326 56.400 -0.342 0.000 0.814 187 E CB -1.188 28.366 29.700 -0.244 0.000 0.752 187 E HN 0.290 nan 8.360 nan 0.000 0.466 188 I N 1.363 121.589 120.570 -0.574 0.000 2.202 188 I HA -0.221 4.053 4.170 0.173 0.000 0.242 188 I C 2.613 178.158 176.117 -0.954 0.000 1.091 188 I CA 0.814 61.634 61.300 -0.800 0.000 1.368 188 I CB -0.284 37.157 38.000 -0.931 0.000 1.058 188 I HN -0.059 nan 8.210 nan 0.000 0.410 189 V N 1.256 120.710 119.914 -0.767 0.000 2.324 189 V HA -0.305 3.919 4.120 0.173 0.000 0.250 189 V C 1.477 177.388 176.094 -0.304 0.000 1.060 189 V CA 2.289 64.301 62.300 -0.479 0.000 1.042 189 V CB -0.959 30.654 31.823 -0.350 0.000 0.650 189 V HN 0.483 nan 8.190 nan 0.000 0.450 190 N N -1.583 116.959 118.700 -0.264 0.000 2.322 190 N HA 0.110 4.954 4.740 0.173 0.000 0.194 190 N C -0.227 175.326 175.510 0.072 0.000 1.126 190 N CA -0.063 52.957 53.050 -0.050 0.000 0.845 190 N CB 0.014 38.451 38.487 -0.084 0.000 0.976 190 N HN 0.514 nan 8.380 nan 0.000 0.475 191 Y N -0.483 119.728 120.300 -0.150 0.000 3.589 191 Y HA -0.287 4.361 4.550 0.163 0.000 0.218 191 Y C -0.033 175.735 175.900 -0.221 0.000 1.234 191 Y CA 0.244 58.238 58.100 -0.178 0.000 1.576 191 Y CB -2.446 35.952 38.460 -0.102 0.000 1.487 191 Y HN 0.229 nan 8.280 nan 0.000 0.616 192 E N 0.255 120.378 120.200 -0.130 0.000 2.280 192 E HA 0.367 4.821 4.350 0.173 0.000 0.261 192 E C -2.212 174.294 176.600 -0.156 0.000 1.088 192 E CA -2.154 54.186 56.400 -0.100 0.000 0.915 192 E CB 0.580 30.230 29.700 -0.083 0.000 1.141 192 E HN -0.109 nan 8.360 nan 0.000 0.433 193 P HA -0.001 nan 4.420 nan 0.000 0.266 193 P C -0.987 176.278 177.300 -0.059 0.000 1.195 193 P CA 0.579 63.665 63.100 -0.024 0.000 0.768 193 P CB 0.431 32.185 31.700 0.090 0.000 0.838 194 L N 1.911 123.101 121.223 -0.055 0.000 2.354 194 L HA 0.832 5.276 4.340 0.173 0.000 0.269 194 L C 0.827 177.788 176.870 0.153 0.000 1.005 194 L CA -0.401 54.429 54.840 -0.017 0.000 0.819 194 L CB 2.219 44.154 42.059 -0.207 0.000 1.311 194 L HN 0.504 nan 8.230 nan 0.000 0.423 195 G N 0.640 109.551 108.800 0.184 0.000 2.911 195 G HA2 0.437 4.501 3.960 0.173 0.000 0.299 195 G HA3 0.437 4.501 3.960 0.173 0.000 0.299 195 G C 0.356 175.268 174.900 0.020 0.000 1.283 195 G CA -0.713 44.459 45.100 0.120 0.000 0.805 195 G HN 0.483 nan 8.290 nan 0.000 0.548 196 L N -0.091 121.037 121.223 -0.159 0.000 2.265 196 L HA -0.037 4.407 4.340 0.173 0.000 0.215 196 L C 2.538 179.340 176.870 -0.113 0.000 1.117 196 L CA 1.218 55.824 54.840 -0.391 0.000 0.782 196 L CB -0.325 41.313 42.059 -0.701 0.000 0.914 196 L HN 0.533 nan 8.230 nan 0.000 0.441 197 E N 0.669 120.870 120.200 0.003 0.000 2.268 197 E HA -0.151 4.303 4.350 0.173 0.000 0.195 197 E C 2.303 178.989 176.600 0.142 0.000 0.995 197 E CA 1.035 57.487 56.400 0.087 0.000 0.836 197 E CB -0.262 29.480 29.700 0.071 0.000 0.763 197 E HN 0.468 nan 8.360 nan 0.000 0.491 198 A N 1.396 124.303 122.820 0.144 0.000 1.933 198 A HA -0.234 4.190 4.320 0.173 0.000 0.218 198 A C 1.593 179.319 177.584 0.238 0.000 1.175 198 A CA 1.709 53.851 52.037 0.174 0.000 0.628 198 A CB -0.383 18.776 19.000 0.265 0.000 0.814 198 A HN 0.087 nan 8.150 nan 0.000 0.444 199 D N -0.484 120.047 120.400 0.218 0.000 2.149 199 D HA -0.141 4.603 4.640 0.173 0.000 0.198 199 D C 1.936 178.364 176.300 0.213 0.000 0.990 199 D CA 1.200 55.332 54.000 0.219 0.000 0.839 199 D CB -0.256 40.703 40.800 0.266 0.000 0.948 199 D HN 0.270 nan 8.370 nan 0.000 0.460 200 M N -0.564 119.172 119.600 0.228 0.000 2.175 200 M HA -0.124 4.460 4.480 0.173 0.000 0.264 200 M C 2.110 178.510 176.300 0.166 0.000 1.063 200 M CA 0.722 56.122 55.300 0.166 0.000 1.119 200 M CB -1.267 31.420 32.600 0.145 0.000 1.377 200 M HN 0.326 nan 8.290 nan 0.000 0.415 201 W N 1.419 122.740 121.300 0.036 0.000 2.335 201 W HA -0.177 4.590 4.660 0.177 0.000 0.311 201 W C 2.013 178.567 176.519 0.058 0.000 1.213 201 W CA 1.902 59.257 57.345 0.017 0.000 1.274 201 W CB -0.643 28.806 29.460 -0.019 0.000 1.148 201 W HN 0.217 nan 8.180 nan 0.000 0.498 202 S N 1.359 117.297 115.700 0.398 0.000 2.370 202 S HA -0.218 4.356 4.470 0.173 0.000 0.226 202 S C 1.865 176.588 174.600 0.206 0.000 1.033 202 S CA 1.825 60.231 58.200 0.344 0.000 1.011 202 S CB -0.603 62.772 63.200 0.292 0.000 0.852 202 S HN 0.282 nan 8.310 nan 0.000 0.457 203 I N 1.502 122.158 120.570 0.143 0.000 2.208 203 I HA -0.189 4.085 4.170 0.173 0.000 0.245 203 I C 2.661 178.855 176.117 0.128 0.000 1.097 203 I CA 1.228 62.607 61.300 0.131 0.000 1.363 203 I CB -0.806 37.269 38.000 0.125 0.000 1.051 203 I HN 0.381 nan 8.210 nan 0.000 0.413 204 G N 0.296 109.096 108.800 -0.000 0.000 2.422 204 G HA2 -0.169 3.895 3.960 0.173 0.000 0.218 204 G HA3 -0.169 3.895 3.960 0.173 0.000 0.218 204 G C 1.697 176.560 174.900 -0.061 0.000 1.146 204 G CA 0.847 45.897 45.100 -0.083 0.000 0.769 204 G HN 0.250 nan 8.290 nan 0.000 0.547 205 V N 1.189 121.044 119.914 -0.098 0.000 2.295 205 V HA -0.160 4.064 4.120 0.173 0.000 0.246 205 V C 2.780 178.996 176.094 0.203 0.000 1.049 205 V CA 1.584 63.877 62.300 -0.011 0.000 1.024 205 V CB -0.456 31.404 31.823 0.062 0.000 0.648 205 V HN 0.383 nan 8.190 nan 0.000 0.447 206 I N 0.175 120.920 120.570 0.293 0.000 2.151 206 I HA -0.288 3.986 4.170 0.173 0.000 0.243 206 I C 2.559 178.823 176.117 0.246 0.000 1.080 206 I CA 2.066 63.537 61.300 0.284 0.000 1.339 206 I CB -0.681 37.430 38.000 0.185 0.000 1.039 206 I HN 0.342 nan 8.210 nan 0.000 0.409 207 T N -0.299 114.413 114.554 0.262 0.000 2.708 207 T HA -0.257 4.196 4.350 0.173 0.000 0.266 207 T C 1.765 176.650 174.700 0.309 0.000 1.037 207 T CA 1.511 63.797 62.100 0.309 0.000 1.146 207 T CB -0.515 68.605 68.868 0.420 0.000 0.865 207 T HN 0.325 nan 8.240 nan 0.000 0.435 208 Y N 1.616 122.018 120.300 0.170 0.000 2.114 208 Y HA -0.168 4.487 4.550 0.174 0.000 0.282 208 Y C 2.066 178.078 175.900 0.187 0.000 1.165 208 Y CA 1.117 59.353 58.100 0.228 0.000 1.148 208 Y CB -0.491 37.998 38.460 0.050 0.000 0.972 208 Y HN 0.177 nan 8.280 nan 0.000 0.504 209 I N -0.563 120.224 120.570 0.361 0.000 2.315 209 I HA -0.326 3.948 4.170 0.173 0.000 0.248 209 I C 2.293 178.465 176.117 0.092 0.000 1.117 209 I CA 1.137 62.564 61.300 0.212 0.000 1.404 209 I CB -0.414 37.723 38.000 0.228 0.000 1.071 209 I HN 0.254 nan 8.210 nan 0.000 0.419 210 L N 0.101 121.397 121.223 0.122 0.000 2.083 210 L HA -0.218 4.226 4.340 0.173 0.000 0.209 210 L C 2.427 179.329 176.870 0.054 0.000 1.083 210 L CA 1.365 56.261 54.840 0.093 0.000 0.752 210 L CB -0.391 41.755 42.059 0.145 0.000 0.899 210 L HN 0.281 nan 8.230 nan 0.000 0.433 211 L N -1.165 120.077 121.223 0.033 0.000 2.179 211 L HA -0.087 4.357 4.340 0.173 0.000 0.208 211 L C 2.418 179.098 176.870 -0.316 0.000 1.096 211 L CA 1.286 56.079 54.840 -0.078 0.000 0.779 211 L CB -0.234 41.818 42.059 -0.012 0.000 0.922 211 L HN 0.360 nan 8.230 nan 0.000 0.443 212 S N -2.187 113.275 115.700 -0.398 0.000 2.554 212 S HA 0.232 4.806 4.470 0.173 0.000 0.227 212 S C 1.527 175.835 174.600 -0.487 0.000 1.050 212 S CA 0.418 58.250 58.200 -0.614 0.000 0.927 212 S CB 0.986 63.651 63.200 -0.892 0.000 0.859 212 S HN 0.374 nan 8.310 nan 0.000 0.494 213 G N 1.275 109.912 108.800 -0.272 0.000 2.155 213 G HA2 -0.038 4.026 3.960 0.173 0.000 0.257 213 G HA3 -0.038 4.026 3.960 0.173 0.000 0.257 213 G C 0.185 174.959 174.900 -0.209 0.000 0.983 213 G CA 0.218 45.193 45.100 -0.208 0.000 0.676 213 G HN 1.423 nan 8.290 nan 0.000 0.528 214 A N -0.748 121.951 122.820 -0.201 0.000 2.380 214 A HA 0.875 5.299 4.320 0.173 0.000 0.315 214 A C 0.183 177.863 177.584 0.160 0.000 1.101 214 A CA 0.538 52.534 52.037 -0.068 0.000 0.771 214 A CB 1.736 20.636 19.000 -0.167 0.000 1.287 214 A HN 1.329 nan 8.150 nan 0.000 0.436 215 S N 1.716 117.468 115.700 0.086 0.000 2.457 215 S HA 0.495 5.069 4.470 0.173 0.000 0.289 215 S C -1.290 173.186 174.600 -0.208 0.000 1.163 215 S CA -1.572 56.609 58.200 -0.032 0.000 1.078 215 S CB 0.791 63.955 63.200 -0.060 0.000 0.987 215 S HN 0.540 nan 8.310 nan 0.000 0.482 216 P HA 0.015 nan 4.420 nan 0.000 0.221 216 P C 0.369 177.118 177.300 -0.918 0.000 1.150 216 P CA 1.088 63.452 63.100 -1.226 0.000 0.800 216 P CB 0.029 30.468 31.700 -2.103 0.000 0.787 217 F N -1.647 118.159 119.950 -0.239 0.000 2.706 217 F HA 0.261 4.894 4.527 0.176 0.000 0.313 217 F C 1.014 176.768 175.800 -0.076 0.000 1.096 217 F CA -0.832 57.103 58.000 -0.110 0.000 1.219 217 F CB -0.408 38.551 39.000 -0.067 0.000 1.051 217 F HN -0.227 nan 8.300 nan 0.000 0.568 218 L N 1.571 122.810 121.223 0.027 0.000 2.534 218 L HA 0.435 4.879 4.340 0.173 0.000 0.271 218 L C 0.578 177.474 176.870 0.045 0.000 1.178 218 L CA 0.223 55.081 54.840 0.029 0.000 0.907 218 L CB -0.208 41.855 42.059 0.005 0.000 1.164 218 L HN 0.164 nan 8.230 nan 0.000 0.482 219 G N 2.956 111.785 108.800 0.047 0.000 2.753 219 G HA2 0.271 4.335 3.960 0.173 0.000 0.285 219 G HA3 0.271 4.335 3.960 0.173 0.000 0.285 219 G C -0.023 174.899 174.900 0.036 0.000 1.344 219 G CA -0.314 44.812 45.100 0.043 0.000 1.050 219 G HN 0.606 nan 8.290 nan 0.000 0.532 220 D N -0.720 119.700 120.400 0.033 0.000 2.347 220 D HA 0.119 4.863 4.640 0.173 0.000 0.213 220 D C 1.388 177.704 176.300 0.027 0.000 0.985 220 D CA 1.005 55.023 54.000 0.031 0.000 0.879 220 D CB 0.359 41.176 40.800 0.029 0.000 0.919 220 D HN 0.477 nan 8.370 nan 0.000 0.526 221 T N -3.796 110.772 114.554 0.024 0.000 2.901 221 T HA 0.373 4.827 4.350 0.173 0.000 0.293 221 T C 0.900 175.607 174.700 0.012 0.000 1.084 221 T CA -0.832 61.280 62.100 0.019 0.000 1.008 221 T CB 2.459 71.338 68.868 0.018 0.000 1.170 221 T HN -0.325 nan 8.240 nan 0.000 0.509 222 K N -0.065 120.336 120.400 0.002 0.000 2.063 222 K HA -0.145 4.279 4.320 0.173 0.000 0.208 222 K C 2.339 178.919 176.600 -0.033 0.000 1.048 222 K CA 1.292 57.568 56.287 -0.018 0.000 0.928 222 K CB -0.096 32.378 32.500 -0.043 0.000 0.713 222 K HN 0.581 nan 8.250 nan 0.000 0.442 223 Q N 1.578 121.358 119.800 -0.032 0.000 2.084 223 Q HA -0.210 4.233 4.340 0.173 0.000 0.202 223 Q C 1.531 177.525 176.000 -0.009 0.000 0.978 223 Q CA 1.709 57.493 55.803 -0.033 0.000 0.844 223 Q CB 0.084 28.814 28.738 -0.013 0.000 0.898 223 Q HN 0.383 nan 8.270 nan 0.000 0.426 224 E N -0.534 119.669 120.200 0.006 0.000 2.110 224 E HA -0.129 4.325 4.350 0.173 0.000 0.193 224 E C 1.997 178.613 176.600 0.026 0.000 0.988 224 E CA 1.699 58.110 56.400 0.018 0.000 0.804 224 E CB 0.013 29.728 29.700 0.024 0.000 0.745 224 E HN 0.380 nan 8.360 nan 0.000 0.458 225 T N 1.440 116.008 114.554 0.023 0.000 2.708 225 T HA -0.139 4.315 4.350 0.173 0.000 0.266 225 T C 1.933 176.635 174.700 0.003 0.000 1.037 225 T CA 0.908 63.030 62.100 0.036 0.000 1.146 225 T CB -0.254 68.631 68.868 0.027 0.000 0.865 225 T HN 0.090 nan 8.240 nan 0.000 0.435 226 L N 0.808 122.019 121.223 -0.020 0.000 2.079 226 L HA -0.145 4.299 4.340 0.173 0.000 0.210 226 L C 3.034 179.866 176.870 -0.064 0.000 1.081 226 L CA 1.319 56.129 54.840 -0.051 0.000 0.752 226 L CB -0.704 41.341 42.059 -0.023 0.000 0.896 226 L HN 0.255 nan 8.230 nan 0.000 0.433 227 A N 0.240 123.045 122.820 -0.026 0.000 1.898 227 A HA -0.215 4.209 4.320 0.173 0.000 0.216 227 A C 2.019 179.601 177.584 -0.004 0.000 1.181 227 A CA 1.994 54.022 52.037 -0.016 0.000 0.620 227 A CB -0.782 18.221 19.000 0.005 0.000 0.819 227 A HN 0.524 nan 8.150 nan 0.000 0.442 228 N N -0.189 118.532 118.700 0.035 0.000 2.104 228 N HA -0.132 4.711 4.740 0.173 0.000 0.190 228 N C 1.605 177.152 175.510 0.061 0.000 1.024 228 N CA 1.373 54.498 53.050 0.125 0.000 0.853 228 N CB -0.255 38.369 38.487 0.228 0.000 1.008 228 N HN 0.261 nan 8.380 nan 0.000 0.424 229 V N 0.460 120.262 119.914 -0.187 0.000 2.255 229 V HA -0.251 3.973 4.120 0.173 0.000 0.247 229 V C 2.418 178.280 176.094 -0.387 0.000 1.051 229 V CA 1.775 63.716 62.300 -0.599 0.000 1.018 229 V CB -0.678 30.805 31.823 -0.567 0.000 0.641 229 V HN 0.337 nan 8.190 nan 0.000 0.445 230 S N -0.299 115.247 115.700 -0.257 0.000 2.399 230 S HA -0.137 4.437 4.470 0.173 0.000 0.231 230 S C 1.871 176.416 174.600 -0.093 0.000 1.022 230 S CA 1.463 59.543 58.200 -0.200 0.000 0.983 230 S CB -0.271 62.846 63.200 -0.139 0.000 0.803 230 S HN 0.627 nan 8.310 nan 0.000 0.480 231 A N 0.012 122.817 122.820 -0.025 0.000 2.218 231 A HA 0.435 4.859 4.320 0.173 0.000 0.209 231 A C 1.068 178.722 177.584 0.117 0.000 1.168 231 A CA 0.576 52.636 52.037 0.038 0.000 0.804 231 A CB -0.278 18.751 19.000 0.049 0.000 0.834 231 A HN 0.919 nan 8.150 nan 0.000 0.482 232 V N -0.250 119.778 119.914 0.190 0.000 5.767 232 V HA -0.252 3.972 4.120 0.173 0.000 0.311 232 V C 0.332 176.717 176.094 0.485 0.000 0.532 232 V CA 1.202 63.779 62.300 0.460 0.000 0.659 232 V CB -2.700 29.365 31.823 0.403 0.000 0.353 232 V HN 0.826 nan 8.190 nan 0.000 1.082 233 N N 1.701 120.682 118.700 0.467 0.000 2.895 233 N HA 0.468 5.312 4.740 0.173 0.000 0.277 233 N C -0.500 175.148 175.510 0.230 0.000 1.185 233 N CA -0.372 52.842 53.050 0.273 0.000 1.106 233 N CB 0.170 38.778 38.487 0.203 0.000 1.422 233 N HN 0.793 nan 8.380 nan 0.000 0.521 234 Y N 0.063 120.276 120.300 -0.146 0.000 2.615 234 Y HA 0.619 5.273 4.550 0.174 0.000 0.341 234 Y C -1.173 174.495 175.900 -0.387 0.000 1.089 234 Y CA -1.264 56.535 58.100 -0.503 0.000 1.049 234 Y CB 1.014 38.779 38.460 -1.159 0.000 1.296 234 Y HN 0.289 nan 8.280 nan 0.000 0.470 235 E N 1.142 121.030 120.200 -0.521 0.000 2.430 235 E HA 0.405 4.859 4.350 0.173 0.000 0.279 235 E C -2.098 174.321 176.600 -0.303 0.000 1.003 235 E CA -0.965 55.093 56.400 -0.571 0.000 0.801 235 E CB 1.819 31.340 29.700 -0.299 0.000 1.313 235 E HN 0.468 nan 8.360 nan 0.000 0.459 236 F N 1.833 121.700 119.950 -0.137 0.000 2.423 236 F HA 0.211 4.842 4.527 0.173 0.000 0.356 236 F C 0.499 176.286 175.800 -0.022 0.000 1.170 236 F CA -0.483 57.311 58.000 -0.342 0.000 1.163 236 F CB 0.532 39.156 39.000 -0.627 0.000 1.318 236 F HN 0.188 nan 8.300 nan 0.000 0.569 237 E N 2.824 123.255 120.200 0.384 0.000 2.417 237 E HA -0.059 4.395 4.350 0.173 0.000 0.261 237 E C 0.770 177.499 176.600 0.215 0.000 1.000 237 E CA 0.193 56.723 56.400 0.218 0.000 0.919 237 E CB 0.525 30.264 29.700 0.065 0.000 0.955 237 E HN 0.537 nan 8.360 nan 0.000 0.455 238 D N 2.662 123.112 120.400 0.085 0.000 2.149 238 D HA -0.228 4.516 4.640 0.173 0.000 0.194 238 D C 1.497 177.806 176.300 0.015 0.000 1.001 238 D CA 1.296 55.335 54.000 0.064 0.000 0.849 238 D CB 0.128 40.936 40.800 0.014 0.000 0.939 238 D HN 0.629 nan 8.370 nan 0.000 0.449 239 E N -0.901 119.226 120.200 -0.122 0.000 2.160 239 E HA -0.184 4.270 4.350 0.173 0.000 0.195 239 E C 1.588 178.120 176.600 -0.114 0.000 0.991 239 E CA 0.908 57.190 56.400 -0.197 0.000 0.810 239 E CB 0.013 29.482 29.700 -0.385 0.000 0.742 239 E HN 0.522 nan 8.360 nan 0.000 0.466 240 Y N -2.355 117.948 120.300 0.004 0.000 2.479 240 Y HA 0.059 4.712 4.550 0.173 0.000 0.283 240 Y C 1.198 176.873 175.900 -0.376 0.000 1.109 240 Y CA -0.218 57.754 58.100 -0.213 0.000 1.239 240 Y CB 0.466 38.733 38.460 -0.321 0.000 1.108 240 Y HN -0.004 nan 8.280 nan 0.000 0.548 241 F N -1.133 118.872 119.950 0.092 0.000 2.706 241 F HA 0.053 4.684 4.527 0.173 0.000 0.313 241 F C 2.244 178.025 175.800 -0.032 0.000 1.096 241 F CA 0.074 58.078 58.000 0.006 0.000 1.219 241 F CB 0.077 39.075 39.000 -0.004 0.000 1.051 241 F HN -0.081 nan 8.300 nan 0.000 0.568 242 S N 0.005 115.777 115.700 0.121 0.000 2.400 242 S HA -0.194 4.379 4.470 0.173 0.000 0.232 242 S C 1.241 175.859 174.600 0.030 0.000 1.025 242 S CA 1.478 59.713 58.200 0.059 0.000 0.993 242 S CB -0.380 62.838 63.200 0.030 0.000 0.808 242 S HN 0.419 nan 8.310 nan 0.000 0.478 243 N N 1.173 119.886 118.700 0.021 0.000 2.275 243 N HA 0.166 5.010 4.740 0.173 0.000 0.236 243 N C -0.794 174.721 175.510 0.008 0.000 1.154 243 N CA 0.078 53.134 53.050 0.009 0.000 0.866 243 N CB 0.919 39.407 38.487 0.003 0.000 1.093 243 N HN 0.344 nan 8.380 nan 0.000 0.515 244 T N 0.905 115.469 114.554 0.017 0.000 2.882 244 T HA 0.154 4.607 4.350 0.173 0.000 0.287 244 T C 0.771 175.456 174.700 -0.025 0.000 0.992 244 T CA -0.437 61.670 62.100 0.012 0.000 1.076 244 T CB 1.461 70.368 68.868 0.066 0.000 0.961 244 T HN 0.165 nan 8.240 nan 0.000 0.490 245 S N 1.776 117.456 115.700 -0.033 0.000 2.572 245 S HA 0.325 4.899 4.470 0.173 0.000 0.279 245 S C 1.654 176.163 174.600 -0.150 0.000 1.341 245 S CA -0.349 57.818 58.200 -0.055 0.000 1.043 245 S CB 0.705 63.913 63.200 0.013 0.000 0.887 245 S HN 0.800 nan 8.310 nan 0.000 0.516 246 A N 2.901 125.651 122.820 -0.118 0.000 1.972 246 A HA 0.011 4.435 4.320 0.173 0.000 0.219 246 A C 2.121 179.604 177.584 -0.169 0.000 1.169 246 A CA 1.196 53.141 52.037 -0.152 0.000 0.635 246 A CB -0.875 18.074 19.000 -0.086 0.000 0.810 246 A HN 0.890 nan 8.150 nan 0.000 0.446 247 L N -1.020 120.132 121.223 -0.119 0.000 2.131 247 L HA -0.195 4.249 4.340 0.173 0.000 0.210 247 L C 3.072 179.723 176.870 -0.365 0.000 1.092 247 L CA 0.945 55.745 54.840 -0.067 0.000 0.759 247 L CB -0.442 41.681 42.059 0.106 0.000 0.903 247 L HN 0.481 nan 8.230 nan 0.000 0.435 248 A N 0.180 122.512 122.820 -0.814 0.000 1.877 248 A HA -0.233 4.191 4.320 0.173 0.000 0.216 248 A C 2.264 179.402 177.584 -0.743 0.000 1.186 248 A CA 1.680 52.834 52.037 -1.471 0.000 0.620 248 A CB -0.319 17.948 19.000 -1.220 0.000 0.822 248 A HN 0.303 nan 8.150 nan 0.000 0.443 249 K N -0.305 119.748 120.400 -0.579 0.000 2.063 249 K HA -0.183 4.240 4.320 0.173 0.000 0.208 249 K C 1.904 178.338 176.600 -0.276 0.000 1.048 249 K CA 1.390 57.266 56.287 -0.685 0.000 0.928 249 K CB -0.247 31.634 32.500 -1.031 0.000 0.713 249 K HN 0.618 nan 8.250 nan 0.000 0.442 250 D N 0.483 120.791 120.400 -0.155 0.000 2.104 250 D HA -0.207 4.537 4.640 0.173 0.000 0.194 250 D C 1.823 178.181 176.300 0.097 0.000 0.994 250 D CA 1.104 55.132 54.000 0.046 0.000 0.830 250 D CB -0.020 40.861 40.800 0.136 0.000 0.959 250 D HN 0.125 nan 8.370 nan 0.000 0.452 251 F N 1.369 121.190 119.950 -0.215 0.000 2.069 251 F HA -0.191 4.440 4.527 0.174 0.000 0.298 251 F C 2.378 178.075 175.800 -0.172 0.000 1.113 251 F CA 1.462 59.200 58.000 -0.437 0.000 1.214 251 F CB -0.327 38.358 39.000 -0.525 0.000 0.978 251 F HN -0.077 nan 8.300 nan 0.000 0.474 252 I N 0.005 120.605 120.570 0.050 0.000 2.163 252 I HA -0.319 3.955 4.170 0.173 0.000 0.243 252 I C 2.597 178.726 176.117 0.020 0.000 1.085 252 I CA 1.570 62.906 61.300 0.061 0.000 1.347 252 I CB -0.554 37.610 38.000 0.274 0.000 1.044 252 I HN 0.064 nan 8.210 nan 0.000 0.408 253 R N 0.790 121.392 120.500 0.169 0.000 2.127 253 R HA -0.134 4.310 4.340 0.173 0.000 0.238 253 R C 2.271 178.610 176.300 0.064 0.000 1.134 253 R CA 1.384 57.597 56.100 0.188 0.000 0.975 253 R CB -0.066 30.369 30.300 0.226 0.000 0.865 253 R HN 0.305 nan 8.270 nan 0.000 0.447 254 R N -0.399 120.097 120.500 -0.007 0.000 2.275 254 R HA 0.028 4.472 4.340 0.173 0.000 0.199 254 R C 1.735 177.984 176.300 -0.085 0.000 0.989 254 R CA 0.530 56.615 56.100 -0.026 0.000 1.016 254 R CB 0.178 30.472 30.300 -0.009 0.000 0.918 254 R HN 0.275 nan 8.270 nan 0.000 0.473 255 L N 0.043 121.161 121.223 -0.175 0.000 2.316 255 L HA 0.096 4.540 4.340 0.173 0.000 0.207 255 L C 1.035 177.805 176.870 -0.166 0.000 1.070 255 L CA 0.303 55.038 54.840 -0.175 0.000 0.820 255 L CB 0.114 42.004 42.059 -0.282 0.000 0.992 255 L HN 0.075 nan 8.230 nan 0.000 0.466 256 L N 1.792 122.836 121.223 -0.298 0.000 2.533 256 L HA 0.171 4.615 4.340 0.173 0.000 0.239 256 L C -0.766 176.112 176.870 0.012 0.000 1.376 256 L CA -0.248 54.260 54.840 -0.553 0.000 1.240 256 L CB -0.184 41.356 42.059 -0.864 0.000 1.487 256 L HN -0.049 nan 8.230 nan 0.000 0.419 257 V N 0.796 120.859 119.914 0.249 0.000 2.448 257 V HA 0.135 4.358 4.120 0.173 0.000 0.295 257 V C 1.086 177.394 176.094 0.358 0.000 1.025 257 V CA -0.680 61.782 62.300 0.271 0.000 0.859 257 V CB 2.225 34.141 31.823 0.154 0.000 0.988 257 V HN 0.448 nan 8.190 nan 0.000 0.431 258 K N 2.305 122.861 120.400 0.261 0.000 2.026 258 K HA -0.132 4.292 4.320 0.173 0.000 0.208 258 K C 0.802 177.421 176.600 0.033 0.000 1.048 258 K CA 1.381 57.734 56.287 0.110 0.000 0.929 258 K CB 0.096 32.630 32.500 0.057 0.000 0.713 258 K HN 0.763 nan 8.250 nan 0.000 0.439 259 D N 0.574 121.007 120.400 0.055 0.000 2.339 259 D HA 0.025 4.769 4.640 0.173 0.000 0.256 259 D C -1.716 174.612 176.300 0.047 0.000 1.214 259 D CA -2.254 51.765 54.000 0.032 0.000 0.877 259 D CB 1.486 42.307 40.800 0.036 0.000 1.111 259 D HN 0.060 nan 8.370 nan 0.000 0.478 260 P HA -0.138 nan 4.420 nan 0.000 0.220 260 P C 0.896 178.225 177.300 0.049 0.000 1.148 260 P CA 0.961 64.087 63.100 0.043 0.000 0.803 260 P CB 0.415 32.126 31.700 0.017 0.000 0.782 261 K N 0.362 120.785 120.400 0.039 0.000 2.147 261 K HA -0.098 4.326 4.320 0.173 0.000 0.205 261 K C 1.891 178.520 176.600 0.047 0.000 1.049 261 K CA 1.259 57.570 56.287 0.040 0.000 0.936 261 K CB -0.160 32.360 32.500 0.033 0.000 0.722 261 K HN 0.216 nan 8.250 nan 0.000 0.446 262 K N 0.303 120.735 120.400 0.052 0.000 2.404 262 K HA 0.049 4.472 4.320 0.173 0.000 0.194 262 K C 0.613 177.252 176.600 0.065 0.000 1.023 262 K CA -0.156 56.165 56.287 0.056 0.000 1.094 262 K CB 0.394 32.928 32.500 0.057 0.000 0.841 262 K HN 0.004 nan 8.250 nan 0.000 0.523 263 R N 1.356 121.900 120.500 0.074 0.000 2.539 263 R HA 0.181 4.624 4.340 0.173 0.000 0.275 263 R C -0.011 176.324 176.300 0.058 0.000 1.077 263 R CA -0.216 55.930 56.100 0.078 0.000 1.097 263 R CB 0.540 30.907 30.300 0.113 0.000 1.018 263 R HN -0.006 nan 8.270 nan 0.000 0.483 264 M N 2.600 122.217 119.600 0.028 0.000 2.250 264 M HA -0.028 4.556 4.480 0.173 0.000 0.337 264 M C 0.722 177.054 176.300 0.054 0.000 1.161 264 M CA 0.704 56.020 55.300 0.026 0.000 1.088 264 M CB 0.620 33.199 32.600 -0.036 0.000 1.639 264 M HN 0.743 nan 8.290 nan 0.000 0.447 265 T N -0.632 113.970 114.554 0.079 0.000 2.847 265 T HA 0.231 4.685 4.350 0.173 0.000 0.279 265 T C 0.942 175.722 174.700 0.134 0.000 0.984 265 T CA -0.921 61.248 62.100 0.116 0.000 0.988 265 T CB 1.031 69.970 68.868 0.118 0.000 1.040 265 T HN 0.597 nan 8.240 nan 0.000 0.528 266 I N 0.924 121.613 120.570 0.198 0.000 2.286 266 I HA -0.125 4.149 4.170 0.173 0.000 0.248 266 I C 2.644 178.861 176.117 0.167 0.000 1.115 266 I CA 1.553 62.967 61.300 0.190 0.000 1.392 266 I CB -0.693 37.439 38.000 0.220 0.000 1.065 266 I HN 0.746 nan 8.210 nan 0.000 0.418 267 Q N -0.121 119.795 119.800 0.194 0.000 2.079 267 Q HA -0.207 4.237 4.340 0.173 0.000 0.200 267 Q C 1.845 177.896 176.000 0.084 0.000 0.974 267 Q CA 1.691 57.565 55.803 0.119 0.000 0.840 267 Q CB -0.257 28.582 28.738 0.169 0.000 0.898 267 Q HN 0.526 nan 8.270 nan 0.000 0.430 268 D N 0.408 120.871 120.400 0.105 0.000 2.104 268 D HA -0.158 4.586 4.640 0.173 0.000 0.194 268 D C 2.155 178.547 176.300 0.154 0.000 0.994 268 D CA 1.822 55.888 54.000 0.111 0.000 0.830 268 D CB -0.350 40.509 40.800 0.099 0.000 0.959 268 D HN 0.243 nan 8.370 nan 0.000 0.452 269 S N 0.227 116.013 115.700 0.144 0.000 2.400 269 S HA -0.124 4.450 4.470 0.173 0.000 0.232 269 S C 2.170 176.953 174.600 0.305 0.000 1.025 269 S CA 0.664 59.004 58.200 0.234 0.000 0.993 269 S CB -0.578 62.722 63.200 0.166 0.000 0.808 269 S HN 0.238 nan 8.310 nan 0.000 0.478 270 L N 0.337 121.646 121.223 0.143 0.000 2.313 270 L HA 0.106 4.550 4.340 0.173 0.000 0.214 270 L C 2.508 179.423 176.870 0.076 0.000 1.119 270 L CA 0.625 55.502 54.840 0.061 0.000 0.809 270 L CB -0.242 41.756 42.059 -0.102 0.000 0.933 270 L HN 0.288 nan 8.230 nan 0.000 0.449 271 Q N -1.558 118.308 119.800 0.110 0.000 2.356 271 Q HA 0.057 4.501 4.340 0.173 0.000 0.205 271 Q C 0.554 176.646 176.000 0.153 0.000 0.901 271 Q CA 0.171 56.031 55.803 0.096 0.000 0.938 271 Q CB -0.137 28.641 28.738 0.067 0.000 1.081 271 Q HN 0.395 nan 8.270 nan 0.000 0.517 272 H N 2.486 121.651 119.070 0.158 0.000 2.928 272 H HA -0.007 4.653 4.556 0.173 0.000 0.338 272 H C -1.647 173.802 175.328 0.201 0.000 1.047 272 H CA -1.125 55.056 56.048 0.220 0.000 1.435 272 H CB 1.305 31.310 29.762 0.405 0.000 1.428 272 H HN -0.154 nan 8.280 nan 0.000 0.590 273 P HA -0.170 nan 4.420 nan 0.000 0.217 273 P C 1.300 178.753 177.300 0.255 0.000 1.148 273 P CA 1.184 64.308 63.100 0.040 0.000 0.828 273 P CB -0.151 31.504 31.700 -0.075 0.000 0.783 274 W N -0.240 121.256 121.300 0.327 0.000 2.402 274 W HA -0.089 4.674 4.660 0.172 0.000 0.286 274 W C 1.630 178.172 176.519 0.037 0.000 1.221 274 W CA 1.229 58.679 57.345 0.175 0.000 1.257 274 W CB -0.315 29.230 29.460 0.142 0.000 1.120 274 W HN -0.170 nan 8.180 nan 0.000 0.551 275 I N -0.179 120.473 120.570 0.136 0.000 2.947 275 I HA -0.006 4.267 4.170 0.173 0.000 0.263 275 I C 0.851 176.934 176.117 -0.056 0.000 1.130 275 I CA 0.311 61.543 61.300 -0.112 0.000 1.448 275 I CB -1.520 36.456 38.000 -0.038 0.000 1.222 275 I HN -0.324 nan 8.210 nan 0.000 0.453 276 K N 4.218 124.640 120.400 0.036 0.000 2.511 276 K HA 0.021 4.445 4.320 0.173 0.000 0.280 276 K C -2.064 174.523 176.600 -0.022 0.000 1.008 276 K CA -0.635 55.657 56.287 0.009 0.000 1.050 276 K CB -0.129 32.391 32.500 0.033 0.000 0.889 276 K HN 0.062 nan 8.250 nan 0.000 0.484 292 Q N -0.469 119.211 119.800 -0.201 0.000 2.391 292 Q HA 0.103 4.546 4.340 0.173 0.000 0.211 292 Q C -0.204 175.488 176.000 -0.513 0.000 0.908 292 Q CA 0.679 56.205 55.803 -0.461 0.000 0.920 292 Q CB 0.142 28.165 28.738 -1.191 0.000 1.056 292 Q HN 0.336 nan 8.270 nan 0.000 0.523 293 F N 2.721 122.571 119.950 -0.166 0.000 2.394 293 F HA 0.327 4.955 4.527 0.168 0.000 0.340 293 F C 1.023 176.786 175.800 -0.061 0.000 1.105 293 F CA -0.769 57.167 58.000 -0.107 0.000 1.124 293 F CB 0.963 39.904 39.000 -0.099 0.000 1.145 293 F HN -0.126 nan 8.300 nan 0.000 0.505 294 E N 0.000 120.279 120.200 0.131 0.000 2.725 294 E HA 0.000 4.454 4.350 0.173 0.000 0.291 294 E CA 0.000 56.445 56.400 0.075 0.000 0.976 294 E CB 0.000 29.731 29.700 0.051 0.000 0.812 294 E HN 0.000 nan 8.360 nan 0.000 0.440