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 3dgk_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVFRQENVDD YYDTGEELGS GKFAVVKKCR 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 XXXXXXXXXX QF 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 0.000 174.305 174.700 -0.658 0.000 1.109 2 T CA 0.000 61.891 62.100 -0.348 0.000 1.349 2 T CB 0.000 68.703 68.868 -0.275 0.000 0.612 3 V N 3.729 123.321 119.914 -0.537 0.000 2.532 3 V HA 0.739 4.899 4.120 0.066 0.000 0.295 3 V C -0.670 175.092 176.094 -0.554 0.000 1.041 3 V CA -0.500 61.480 62.300 -0.534 0.000 0.926 3 V CB 0.998 32.671 31.823 -0.250 0.000 0.992 3 V HN 0.750 nan 8.190 nan 0.000 0.457 4 F N 1.821 121.726 119.950 -0.074 0.000 2.585 4 F HA 0.606 5.170 4.527 0.062 0.000 0.350 4 F C 0.828 176.545 175.800 -0.139 0.000 1.074 4 F CA -1.417 56.513 58.000 -0.118 0.000 1.032 4 F CB 0.594 39.530 39.000 -0.108 0.000 1.330 4 F HN 0.232 nan 8.300 nan 0.000 0.495 5 R N 0.853 121.331 120.500 -0.036 0.000 2.458 5 R HA 0.048 4.428 4.340 0.066 0.000 0.303 5 R C 0.094 176.402 176.300 0.014 0.000 1.013 5 R CA 0.211 56.204 56.100 -0.179 0.000 1.026 5 R CB 0.126 30.035 30.300 -0.651 0.000 0.948 5 R HN 0.711 nan 8.270 nan 0.000 0.417 6 Q N 1.417 121.255 119.800 0.063 0.000 2.282 6 Q HA 0.032 4.411 4.340 0.066 0.000 0.206 6 Q C -0.305 175.801 176.000 0.177 0.000 0.878 6 Q CA 0.101 55.980 55.803 0.126 0.000 0.944 6 Q CB 0.639 29.423 28.738 0.078 0.000 1.100 6 Q HN 0.571 nan 8.270 nan 0.000 0.509 7 E N 1.448 121.784 120.200 0.227 0.000 2.408 7 E HA -0.007 4.382 4.350 0.066 0.000 0.259 7 E C -0.118 176.679 176.600 0.328 0.000 1.110 7 E CA -0.282 56.296 56.400 0.296 0.000 0.929 7 E CB 0.399 30.343 29.700 0.407 0.000 0.971 7 E HN 0.028 nan 8.360 nan 0.000 0.438 8 N N 1.619 120.471 118.700 0.255 0.000 2.475 8 N HA -0.067 4.713 4.740 0.066 0.000 0.267 8 N C 0.556 176.159 175.510 0.156 0.000 1.169 8 N CA 0.136 53.291 53.050 0.174 0.000 0.947 8 N CB 1.487 40.048 38.487 0.124 0.000 1.061 8 N HN 0.319 nan 8.380 nan 0.000 0.466 9 V N 3.593 123.505 119.914 -0.003 0.000 2.568 9 V HA -0.197 3.962 4.120 0.066 0.000 0.253 9 V C 0.987 177.123 176.094 0.069 0.000 1.072 9 V CA 1.841 64.006 62.300 -0.226 0.000 1.084 9 V CB -0.275 31.299 31.823 -0.415 0.000 0.676 9 V HN 0.625 nan 8.190 nan 0.000 0.469 10 D N -0.035 120.421 120.400 0.093 0.000 2.350 10 D HA -0.105 4.574 4.640 0.066 0.000 0.216 10 D C 1.591 177.921 176.300 0.050 0.000 0.968 10 D CA 0.997 55.054 54.000 0.095 0.000 0.894 10 D CB -0.237 40.606 40.800 0.072 0.000 0.909 10 D HN 0.517 nan 8.370 nan 0.000 0.520 11 D N -0.907 119.510 120.400 0.030 0.000 2.317 11 D HA -0.074 4.606 4.640 0.066 0.000 0.211 11 D C 1.064 177.121 176.300 -0.404 0.000 0.966 11 D CA 0.667 54.557 54.000 -0.184 0.000 0.876 11 D CB 0.055 40.704 40.800 -0.252 0.000 0.927 11 D HN 0.388 nan 8.370 nan 0.000 0.519 12 Y N -2.139 118.160 120.300 -0.002 0.000 2.452 12 Y HA 0.224 4.814 4.550 0.067 0.000 0.262 12 Y C -0.084 175.615 175.900 -0.335 0.000 1.089 12 Y CA -0.237 57.791 58.100 -0.121 0.000 1.262 12 Y CB 0.700 39.128 38.460 -0.053 0.000 1.236 12 Y HN -0.193 nan 8.280 nan 0.000 0.512 13 Y N 0.055 120.409 120.300 0.090 0.000 2.545 13 Y HA 0.425 5.016 4.550 0.067 0.000 0.348 13 Y C -0.712 175.219 175.900 0.052 0.000 1.002 13 Y CA -1.652 56.490 58.100 0.070 0.000 1.039 13 Y CB 1.485 39.969 38.460 0.040 0.000 1.271 13 Y HN -0.211 nan 8.280 nan 0.000 0.467 14 D N 1.214 121.742 120.400 0.213 0.000 2.278 14 D HA 0.293 4.973 4.640 0.066 0.000 0.245 14 D C -0.412 175.986 176.300 0.164 0.000 1.052 14 D CA -0.229 53.858 54.000 0.144 0.000 0.834 14 D CB 1.938 42.791 40.800 0.088 0.000 1.194 14 D HN 0.602 nan 8.370 nan 0.000 0.481 15 T N -1.016 113.620 114.554 0.136 0.000 2.927 15 T HA 0.744 5.133 4.350 0.066 0.000 0.281 15 T C 0.576 175.325 174.700 0.083 0.000 0.998 15 T CA -0.601 61.575 62.100 0.127 0.000 1.019 15 T CB 2.134 71.082 68.868 0.132 0.000 1.061 15 T HN 0.363 nan 8.240 nan 0.000 0.518 16 G N -0.100 108.746 108.800 0.076 0.000 3.354 16 G HA2 0.415 4.414 3.960 0.066 0.000 0.174 16 G HA3 0.415 4.414 3.960 0.066 0.000 0.174 16 G C -0.558 174.367 174.900 0.042 0.000 1.140 16 G CA -0.663 44.468 45.100 0.052 0.000 0.897 16 G HN 0.994 nan 8.290 nan 0.000 0.685 17 E N 0.864 121.088 120.200 0.040 0.000 2.442 17 E HA 0.075 4.465 4.350 0.066 0.000 0.262 17 E C -0.262 176.362 176.600 0.039 0.000 1.004 17 E CA 0.076 56.496 56.400 0.034 0.000 0.928 17 E CB 0.544 30.264 29.700 0.033 0.000 0.937 17 E HN 0.327 nan 8.360 nan 0.000 0.446 18 E N 3.822 124.039 120.200 0.029 0.000 2.290 18 E HA 0.049 4.438 4.350 0.066 0.000 0.277 18 E C 0.362 176.985 176.600 0.038 0.000 1.035 18 E CA -0.137 56.282 56.400 0.032 0.000 0.873 18 E CB 0.648 30.358 29.700 0.015 0.000 1.029 18 E HN 0.629 nan 8.360 nan 0.000 0.419 19 L N 3.276 124.529 121.223 0.049 0.000 2.515 19 L HA 0.401 4.780 4.340 0.066 0.000 0.223 19 L C 0.968 177.864 176.870 0.043 0.000 1.079 19 L CA 0.324 55.193 54.840 0.049 0.000 0.857 19 L CB 0.508 42.602 42.059 0.058 0.000 1.050 19 L HN 0.654 nan 8.230 nan 0.000 0.476 20 G N -0.861 107.964 108.800 0.041 0.000 2.349 20 G HA2 0.486 4.486 3.960 0.066 0.000 0.294 20 G HA3 0.486 4.486 3.960 0.066 0.000 0.294 20 G C -1.561 173.357 174.900 0.030 0.000 1.380 20 G CA 0.178 45.296 45.100 0.030 0.000 0.811 20 G HN 0.010 nan 8.290 nan 0.000 0.519 21 S N -1.814 113.895 115.700 0.014 0.000 2.715 21 S HA 0.759 5.268 4.470 0.066 0.000 0.290 21 S C -0.121 174.470 174.600 -0.015 0.000 1.008 21 S CA 0.242 58.450 58.200 0.013 0.000 0.850 21 S CB 1.014 64.219 63.200 0.009 0.000 1.059 21 S HN 2.365 nan 8.310 nan 0.000 0.455 22 G N 0.983 109.772 108.800 -0.018 0.000 3.247 22 G HA2 0.574 4.574 3.960 0.066 0.000 0.226 22 G HA3 0.574 4.574 3.960 0.066 0.000 0.226 22 G C 0.186 175.019 174.900 -0.112 0.000 1.220 22 G CA -0.275 44.789 45.100 -0.060 0.000 0.875 22 G HN 0.822 nan 8.290 nan 0.000 0.606 23 K N -1.174 119.096 120.400 -0.217 0.000 2.009 23 K HA -0.001 4.358 4.320 0.066 0.000 0.210 23 K C 1.036 177.298 176.600 -0.564 0.000 1.049 23 K CA 1.679 57.672 56.287 -0.490 0.000 0.929 23 K CB -0.225 31.844 32.500 -0.718 0.000 0.714 23 K HN 0.274 nan 8.250 nan 0.000 0.440 24 F N -0.654 119.315 119.950 0.032 0.000 2.764 24 F HA 0.427 4.993 4.527 0.064 0.000 0.310 24 F C -0.158 175.672 175.800 0.051 0.000 1.124 24 F CA -0.598 57.425 58.000 0.038 0.000 1.252 24 F CB 1.204 40.227 39.000 0.039 0.000 1.010 24 F HN -0.067 nan 8.300 nan 0.000 0.518 25 A N 0.065 122.979 122.820 0.157 0.000 2.572 25 A HA 0.834 5.194 4.320 0.066 0.000 0.295 25 A C -1.707 175.942 177.584 0.108 0.000 1.072 25 A CA -0.835 51.289 52.037 0.145 0.000 0.691 25 A CB 1.952 21.028 19.000 0.127 0.000 1.291 25 A HN -0.010 nan 8.150 nan 0.000 0.404 26 V N 1.563 121.562 119.914 0.143 0.000 2.841 26 V HA 0.722 4.881 4.120 0.066 0.000 0.310 26 V C -1.448 174.757 176.094 0.186 0.000 1.090 26 V CA -0.439 61.928 62.300 0.111 0.000 0.930 26 V CB 2.061 33.913 31.823 0.047 0.000 1.014 26 V HN 0.961 nan 8.190 nan 0.000 0.425 27 V N 6.771 126.767 119.914 0.136 0.000 2.448 27 V HA 0.610 4.769 4.120 0.066 0.000 0.295 27 V C -0.235 175.944 176.094 0.142 0.000 1.025 27 V CA -0.734 61.660 62.300 0.156 0.000 0.859 27 V CB 1.811 33.694 31.823 0.099 0.000 0.988 27 V HN 0.893 nan 8.190 nan 0.000 0.431 28 K N 3.222 123.739 120.400 0.194 0.000 2.324 28 K HA 0.483 4.843 4.320 0.066 0.000 0.253 28 K C -0.585 176.096 176.600 0.136 0.000 0.932 28 K CA -0.965 55.412 56.287 0.151 0.000 0.799 28 K CB 2.820 35.425 32.500 0.175 0.000 1.154 28 K HN 0.541 nan 8.250 nan 0.000 0.425 29 K N 1.884 122.344 120.400 0.100 0.000 2.436 29 K HA 0.087 4.447 4.320 0.066 0.000 0.275 29 K C -0.332 176.341 176.600 0.120 0.000 0.999 29 K CA -0.063 56.282 56.287 0.095 0.000 0.980 29 K CB 0.268 32.809 32.500 0.069 0.000 0.919 29 K HN 0.823 nan 8.250 nan 0.000 0.484 30 C N 1.698 121.085 119.300 0.145 0.000 3.291 30 C HA 0.727 5.226 4.460 0.066 0.000 0.316 30 C C -1.209 173.931 174.990 0.252 0.000 1.391 30 C CA -1.265 57.872 59.018 0.199 0.000 1.394 30 C CB 1.555 29.419 27.740 0.206 0.000 1.744 30 C HN 1.040 nan 8.230 nan 0.000 0.461 31 R N 0.967 121.639 120.500 0.286 0.000 2.532 31 R HA 0.486 4.866 4.340 0.066 0.000 0.297 31 R C -0.829 175.614 176.300 0.238 0.000 0.984 31 R CA -0.043 56.198 56.100 0.235 0.000 0.884 31 R CB 1.582 31.950 30.300 0.113 0.000 1.182 31 R HN 0.980 nan 8.270 nan 0.000 0.442 32 E N 3.369 123.678 120.200 0.183 0.000 2.257 32 E HA 0.034 4.424 4.350 0.066 0.000 0.278 32 E C 0.218 176.754 176.600 -0.106 0.000 1.049 32 E CA -0.020 56.267 56.400 -0.188 0.000 0.876 32 E CB 1.006 30.663 29.700 -0.072 0.000 1.035 32 E HN 0.532 nan 8.360 nan 0.000 0.419 33 K N 1.613 121.919 120.400 -0.157 0.000 2.063 33 K HA -0.167 4.193 4.320 0.066 0.000 0.208 33 K C 2.015 178.591 176.600 -0.040 0.000 1.048 33 K CA 1.776 58.020 56.287 -0.072 0.000 0.928 33 K CB -0.029 32.420 32.500 -0.084 0.000 0.713 33 K HN 0.512 nan 8.250 nan 0.000 0.442 34 S N -0.063 115.617 115.700 -0.032 0.000 2.428 34 S HA -0.089 4.420 4.470 0.066 0.000 0.230 34 S C 1.924 176.535 174.600 0.018 0.000 1.014 34 S CA 1.395 59.599 58.200 0.007 0.000 0.957 34 S CB -0.221 63.005 63.200 0.043 0.000 0.784 34 S HN 0.422 nan 8.310 nan 0.000 0.499 35 T N -4.341 110.226 114.554 0.022 0.000 2.954 35 T HA 0.545 4.934 4.350 0.066 0.000 0.252 35 T C 1.627 176.340 174.700 0.021 0.000 0.983 35 T CA 0.676 62.798 62.100 0.035 0.000 0.941 35 T CB 0.019 68.929 68.868 0.069 0.000 1.141 35 T HN 1.135 nan 8.240 nan 0.000 0.500 36 G N 1.767 110.578 108.800 0.017 0.000 2.184 36 G HA2 -0.218 3.781 3.960 0.066 0.000 0.264 36 G HA3 -0.218 3.781 3.960 0.066 0.000 0.264 36 G C -0.027 174.870 174.900 -0.003 0.000 0.975 36 G CA 0.329 45.435 45.100 0.009 0.000 0.642 36 G HN 0.658 nan 8.290 nan 0.000 0.536 37 L N 0.266 121.489 121.223 0.001 0.000 2.417 37 L HA 0.480 4.860 4.340 0.066 0.000 0.268 37 L C 0.872 177.649 176.870 -0.156 0.000 1.158 37 L CA -0.332 54.442 54.840 -0.109 0.000 0.819 37 L CB 0.860 42.836 42.059 -0.138 0.000 1.112 37 L HN 0.254 nan 8.230 nan 0.000 0.458 38 Q N 1.593 121.188 119.800 -0.341 0.000 2.266 38 Q HA 0.568 4.948 4.340 0.066 0.000 0.261 38 Q C -1.595 174.067 176.000 -0.563 0.000 0.985 38 Q CA -0.487 55.174 55.803 -0.237 0.000 0.873 38 Q CB 2.186 30.857 28.738 -0.112 0.000 1.306 38 Q HN 0.347 nan 8.270 nan 0.000 0.447 39 Y N -0.645 119.679 120.300 0.040 0.000 2.818 39 Y HA 0.709 5.298 4.550 0.066 0.000 0.322 39 Y C -0.801 175.106 175.900 0.012 0.000 1.323 39 Y CA -1.291 56.815 58.100 0.011 0.000 1.090 39 Y CB 1.613 40.074 38.460 0.001 0.000 1.328 39 Y HN 0.619 nan 8.280 nan 0.000 0.482 40 A N 0.625 123.561 122.820 0.192 0.000 2.304 40 A HA 0.810 5.170 4.320 0.066 0.000 0.314 40 A C -1.083 176.524 177.584 0.039 0.000 1.187 40 A CA -0.500 51.600 52.037 0.104 0.000 0.810 40 A CB 0.150 19.202 19.000 0.087 0.000 1.183 40 A HN 0.812 nan 8.150 nan 0.000 0.487 41 A N 2.875 125.701 122.820 0.009 0.000 2.252 41 A HA 0.572 4.932 4.320 0.066 0.000 0.309 41 A C 0.088 177.622 177.584 -0.084 0.000 1.285 41 A CA -0.476 51.467 52.037 -0.156 0.000 0.900 41 A CB 0.147 19.013 19.000 -0.224 0.000 1.157 41 A HN 0.757 nan 8.150 nan 0.000 0.536 42 K N 3.375 123.683 120.400 -0.153 0.000 2.281 42 K HA 0.466 4.826 4.320 0.066 0.000 0.272 42 K C -1.631 174.903 176.600 -0.111 0.000 1.048 42 K CA -0.299 55.975 56.287 -0.022 0.000 0.898 42 K CB 0.266 32.764 32.500 -0.004 0.000 1.128 42 K HN 0.498 nan 8.250 nan 0.000 0.460 43 F N 5.838 125.787 119.950 -0.001 0.000 2.390 43 F HA 0.330 4.896 4.527 0.066 0.000 0.361 43 F C 0.258 176.077 175.800 0.031 0.000 1.124 43 F CA -0.536 57.468 58.000 0.007 0.000 1.149 43 F CB 0.577 39.583 39.000 0.009 0.000 1.160 43 F HN 0.274 nan 8.300 nan 0.000 0.501 44 I N 3.864 124.521 120.570 0.145 0.000 2.321 44 I HA 0.205 4.414 4.170 0.066 0.000 0.291 44 I C 0.071 176.265 176.117 0.129 0.000 0.998 44 I CA -1.094 60.285 61.300 0.130 0.000 1.227 44 I CB 1.344 39.389 38.000 0.075 0.000 1.368 44 I HN 0.362 nan 8.210 nan 0.000 0.466 45 K N 6.827 127.314 120.400 0.145 0.000 2.412 45 K HA 0.158 4.518 4.320 0.066 0.000 0.281 45 K C -0.364 176.243 176.600 0.011 0.000 1.027 45 K CA 0.101 56.444 56.287 0.093 0.000 0.989 45 K CB 0.491 33.063 32.500 0.120 0.000 0.935 45 K HN 0.367 nan 8.250 nan 0.000 0.475 46 K N 3.304 123.711 120.400 0.011 0.000 2.154 46 K HA 0.217 4.577 4.320 0.066 0.000 0.264 46 K C -0.049 176.510 176.600 -0.070 0.000 1.008 46 K CA -0.593 55.684 56.287 -0.017 0.000 0.937 46 K CB 0.786 33.297 32.500 0.018 0.000 1.002 46 K HN 0.501 nan 8.250 nan 0.000 0.469 47 R N 0.821 121.269 120.500 -0.086 0.000 2.491 47 R HA 0.020 4.400 4.340 0.066 0.000 0.283 47 R C 1.175 177.443 176.300 -0.053 0.000 1.072 47 R CA 0.021 56.062 56.100 -0.098 0.000 1.048 47 R CB 0.763 31.008 30.300 -0.091 0.000 0.983 47 R HN 0.405 nan 8.270 nan 0.000 0.450 48 R N 0.295 120.766 120.500 -0.049 0.000 2.210 48 R HA 0.005 4.385 4.340 0.066 0.000 0.203 48 R C 0.997 177.284 176.300 -0.022 0.000 1.010 48 R CA 1.291 57.376 56.100 -0.025 0.000 1.008 48 R CB -0.110 30.179 30.300 -0.018 0.000 0.923 48 R HN 0.926 nan 8.270 nan 0.000 0.469 49 T N -5.215 109.322 114.554 -0.028 0.000 2.843 49 T HA 0.535 4.925 4.350 0.066 0.000 0.302 49 T C 1.177 175.861 174.700 -0.026 0.000 1.232 49 T CA -0.141 61.945 62.100 -0.022 0.000 1.009 49 T CB 1.922 70.779 68.868 -0.018 0.000 1.254 49 T HN 0.042 nan 8.240 nan 0.000 0.504 50 K N 0.828 121.216 120.400 -0.021 0.000 2.063 50 K HA -0.038 4.322 4.320 0.066 0.000 0.208 50 K C 2.395 178.982 176.600 -0.022 0.000 1.048 50 K CA 2.434 58.709 56.287 -0.020 0.000 0.928 50 K CB -1.455 31.035 32.500 -0.016 0.000 0.713 50 K HN 1.107 nan 8.250 nan 0.000 0.442 51 S N -0.327 115.361 115.700 -0.021 0.000 2.575 51 S HA 0.183 4.693 4.470 0.066 0.000 0.215 51 S C 1.181 175.767 174.600 -0.023 0.000 0.966 51 S CA 0.405 58.593 58.200 -0.020 0.000 0.911 51 S CB -0.284 62.907 63.200 -0.016 0.000 0.780 51 S HN 0.485 nan 8.310 nan 0.000 0.514 52 S N 2.074 117.755 115.700 -0.030 0.000 2.580 52 S HA 0.199 4.709 4.470 0.066 0.000 0.266 52 S C 1.528 176.102 174.600 -0.043 0.000 1.354 52 S CA -0.504 57.675 58.200 -0.036 0.000 1.008 52 S CB 0.478 63.649 63.200 -0.048 0.000 0.898 52 S HN 0.636 nan 8.310 nan 0.000 0.555 53 R N 2.428 122.909 120.500 -0.031 0.000 2.307 53 R HA 0.245 4.624 4.340 0.066 0.000 0.200 53 R C 0.095 176.365 176.300 -0.051 0.000 0.893 53 R CA 0.013 56.105 56.100 -0.012 0.000 1.042 53 R CB -0.367 29.955 30.300 0.037 0.000 1.059 53 R HN 0.485 nan 8.270 nan 0.000 0.530 54 R N 1.344 121.789 120.500 -0.091 0.000 2.539 54 R HA 0.424 4.803 4.340 0.066 0.000 0.275 54 R C 0.145 176.097 176.300 -0.579 0.000 1.077 54 R CA 0.705 56.675 56.100 -0.217 0.000 1.097 54 R CB 0.729 31.015 30.300 -0.024 0.000 1.018 54 R HN 0.419 nan 8.270 nan 0.000 0.483 55 G N 0.387 108.395 108.800 -1.321 0.000 2.829 55 G HA2 -0.225 3.775 3.960 0.066 0.000 0.628 55 G HA3 -0.225 3.775 3.960 0.066 0.000 0.628 55 G C -0.843 173.575 174.900 -0.804 0.000 1.412 55 G CA -0.842 43.687 45.100 -0.952 0.000 0.864 55 G HN 0.436 nan 8.290 nan 0.000 0.544 56 V N 1.046 120.742 119.914 -0.362 0.000 2.427 56 V HA 0.643 4.803 4.120 0.066 0.000 0.286 56 V C 1.219 177.262 176.094 -0.086 0.000 1.034 56 V CA 0.127 62.337 62.300 -0.150 0.000 0.893 56 V CB 1.348 33.169 31.823 -0.005 0.000 0.982 56 V HN 1.737 nan 8.190 nan 0.000 0.452 57 S N 4.579 120.248 115.700 -0.052 0.000 2.573 57 S HA 0.143 4.653 4.470 0.066 0.000 0.277 57 S C 1.135 175.737 174.600 0.003 0.000 1.346 57 S CA -0.083 58.101 58.200 -0.026 0.000 1.034 57 S CB 0.654 63.847 63.200 -0.011 0.000 0.879 57 S HN 0.727 nan 8.310 nan 0.000 0.528 58 R N 1.052 121.556 120.500 0.007 0.000 2.091 58 R HA -0.172 4.208 4.340 0.066 0.000 0.238 58 R C 2.360 178.680 176.300 0.034 0.000 1.136 58 R CA 1.962 58.079 56.100 0.028 0.000 0.959 58 R CB -0.442 29.866 30.300 0.012 0.000 0.856 58 R HN 0.965 nan 8.270 nan 0.000 0.437 59 E N 0.107 120.319 120.200 0.019 0.000 2.058 59 E HA -0.231 4.158 4.350 0.066 0.000 0.194 59 E C 1.111 177.725 176.600 0.024 0.000 0.997 59 E CA 1.869 58.281 56.400 0.020 0.000 0.801 59 E CB -0.008 29.702 29.700 0.018 0.000 0.746 59 E HN 0.345 nan 8.360 nan 0.000 0.450 60 D N 0.309 120.725 120.400 0.027 0.000 2.144 60 D HA -0.134 4.545 4.640 0.066 0.000 0.199 60 D C 2.034 178.354 176.300 0.033 0.000 0.984 60 D CA 0.940 54.956 54.000 0.027 0.000 0.834 60 D CB -0.162 40.664 40.800 0.044 0.000 0.955 60 D HN 0.334 nan 8.370 nan 0.000 0.465 61 I N 0.967 121.568 120.570 0.052 0.000 2.252 61 I HA -0.194 4.016 4.170 0.066 0.000 0.245 61 I C 2.188 178.363 176.117 0.096 0.000 1.102 61 I CA 1.014 62.356 61.300 0.070 0.000 1.385 61 I CB -0.185 37.875 38.000 0.099 0.000 1.064 61 I HN -0.034 nan 8.210 nan 0.000 0.414 62 E N 0.426 120.699 120.200 0.122 0.000 2.150 62 E HA -0.236 4.153 4.350 0.066 0.000 0.193 62 E C 2.251 178.894 176.600 0.072 0.000 0.985 62 E CA 0.730 57.220 56.400 0.149 0.000 0.814 62 E CB -0.096 29.660 29.700 0.095 0.000 0.752 62 E HN 0.373 nan 8.360 nan 0.000 0.466 63 R N 1.329 121.843 120.500 0.024 0.000 2.062 63 R HA -0.162 4.217 4.340 0.066 0.000 0.229 63 R C 2.250 178.539 176.300 -0.019 0.000 1.128 63 R CA 1.543 57.629 56.100 -0.024 0.000 0.960 63 R CB -0.034 30.209 30.300 -0.095 0.000 0.855 63 R HN 0.120 nan 8.270 nan 0.000 0.432 64 E N -0.038 120.161 120.200 -0.002 0.000 2.058 64 E HA -0.170 4.219 4.350 0.066 0.000 0.194 64 E C 1.855 178.452 176.600 -0.006 0.000 0.997 64 E CA 1.713 58.126 56.400 0.021 0.000 0.801 64 E CB 0.045 29.769 29.700 0.040 0.000 0.746 64 E HN 0.209 nan 8.360 nan 0.000 0.450 65 V N 0.786 120.691 119.914 -0.014 0.000 2.332 65 V HA -0.261 3.899 4.120 0.066 0.000 0.248 65 V C 2.429 178.508 176.094 -0.024 0.000 1.055 65 V CA 2.000 64.272 62.300 -0.046 0.000 1.038 65 V CB -0.493 31.297 31.823 -0.055 0.000 0.651 65 V HN 0.272 nan 8.190 nan 0.000 0.450 66 S N -0.304 115.400 115.700 0.007 0.000 2.383 66 S HA -0.064 4.446 4.470 0.066 0.000 0.227 66 S C 1.861 176.442 174.600 -0.031 0.000 1.026 66 S CA 1.450 59.650 58.200 -0.001 0.000 0.981 66 S CB -0.281 62.925 63.200 0.009 0.000 0.818 66 S HN 0.508 nan 8.310 nan 0.000 0.472 67 I N 1.204 121.748 120.570 -0.043 0.000 2.202 67 I HA -0.151 4.059 4.170 0.066 0.000 0.242 67 I C 2.034 178.059 176.117 -0.154 0.000 1.091 67 I CA 1.057 62.314 61.300 -0.072 0.000 1.368 67 I CB -0.326 37.659 38.000 -0.026 0.000 1.058 67 I HN 0.222 nan 8.210 nan 0.000 0.410 68 L N 0.471 121.588 121.223 -0.176 0.000 2.083 68 L HA -0.217 4.162 4.340 0.066 0.000 0.209 68 L C 2.409 179.195 176.870 -0.140 0.000 1.083 68 L CA 1.455 56.155 54.840 -0.233 0.000 0.752 68 L CB -0.501 41.456 42.059 -0.171 0.000 0.899 68 L HN 0.175 nan 8.230 nan 0.000 0.433 69 K N -0.270 120.076 120.400 -0.090 0.000 2.283 69 K HA -0.206 4.154 4.320 0.066 0.000 0.202 69 K C 1.898 178.476 176.600 -0.038 0.000 1.048 69 K CA 1.006 57.259 56.287 -0.057 0.000 0.948 69 K CB 0.020 32.497 32.500 -0.038 0.000 0.742 69 K HN 0.337 nan 8.250 nan 0.000 0.458 70 E N 1.325 121.500 120.200 -0.042 0.000 2.318 70 E HA -0.032 4.357 4.350 0.066 0.000 0.193 70 E C 0.425 177.045 176.600 0.034 0.000 0.998 70 E CA 0.046 56.438 56.400 -0.014 0.000 0.859 70 E CB 0.235 29.917 29.700 -0.031 0.000 0.812 70 E HN 0.301 nan 8.360 nan 0.000 0.492 71 I N -0.346 120.238 120.570 0.023 0.000 2.428 71 I HA 0.504 4.713 4.170 0.066 0.000 0.296 71 I C -0.775 175.393 176.117 0.085 0.000 0.985 71 I CA -1.020 60.374 61.300 0.156 0.000 1.260 71 I CB 1.597 39.657 38.000 0.101 0.000 1.389 71 I HN -0.168 nan 8.210 nan 0.000 0.484 72 Q N 5.164 125.015 119.800 0.086 0.000 2.444 72 Q HA 0.428 4.808 4.340 0.066 0.000 0.239 72 Q C -1.787 174.052 176.000 -0.268 0.000 0.853 72 Q CA -0.331 55.439 55.803 -0.056 0.000 0.856 72 Q CB 0.723 29.462 28.738 0.002 0.000 1.413 72 Q HN 0.884 nan 8.270 nan 0.000 0.437 73 H N 3.797 122.617 119.070 -0.415 0.000 3.094 73 H HA 0.300 4.896 4.556 0.067 0.000 0.346 73 H C -2.426 172.758 175.328 -0.240 0.000 1.238 73 H CA -1.604 54.138 56.048 -0.511 0.000 1.209 73 H CB 2.216 31.355 29.762 -1.038 0.000 1.911 73 H HN 0.375 nan 8.280 nan 0.000 0.540 74 P HA -0.035 nan 4.420 nan 0.000 0.221 74 P C 0.112 177.416 177.300 0.006 0.000 1.145 74 P CA 1.323 64.299 63.100 -0.208 0.000 0.795 74 P CB 0.244 31.778 31.700 -0.277 0.000 0.775 75 N N -1.049 117.812 118.700 0.268 0.000 2.251 75 N HA 0.137 4.916 4.740 0.066 0.000 0.217 75 N C -0.306 175.316 175.510 0.187 0.000 1.124 75 N CA -0.250 52.938 53.050 0.231 0.000 0.843 75 N CB 0.486 39.120 38.487 0.245 0.000 1.024 75 N HN 0.049 nan 8.380 nan 0.000 0.501 76 V N -2.070 117.947 119.914 0.172 0.000 2.876 76 V HA 0.538 4.698 4.120 0.066 0.000 0.312 76 V C -0.124 176.048 176.094 0.130 0.000 1.085 76 V CA -1.410 61.003 62.300 0.188 0.000 0.945 76 V CB 1.619 33.558 31.823 0.193 0.000 1.017 76 V HN -0.143 nan 8.190 nan 0.000 0.428 77 I N 2.797 123.477 120.570 0.183 0.000 2.754 77 I HA 0.461 4.671 4.170 0.066 0.000 0.285 77 I C 0.736 176.877 176.117 0.040 0.000 1.166 77 I CA 1.395 62.768 61.300 0.121 0.000 1.417 77 I CB 1.408 39.517 38.000 0.182 0.000 1.382 77 I HN 1.118 nan 8.210 nan 0.000 0.588 78 T N 6.357 120.937 114.554 0.045 0.000 2.952 78 T HA 0.552 4.942 4.350 0.066 0.000 0.286 78 T C -1.005 173.718 174.700 0.040 0.000 1.024 78 T CA -0.759 61.355 62.100 0.023 0.000 1.029 78 T CB 0.865 69.758 68.868 0.042 0.000 1.094 78 T HN 0.492 nan 8.240 nan 0.000 0.515 79 L N 2.994 124.223 121.223 0.009 0.000 2.307 79 L HA 0.512 4.891 4.340 0.066 0.000 0.284 79 L C 0.534 177.424 176.870 0.034 0.000 1.023 79 L CA -0.082 54.757 54.840 -0.001 0.000 0.810 79 L CB 1.454 43.474 42.059 -0.065 0.000 1.231 79 L HN 0.912 nan 8.230 nan 0.000 0.423 80 H N 3.005 122.024 119.070 -0.085 0.000 2.406 80 H HA 0.320 4.916 4.556 0.066 0.000 0.304 80 H C -0.337 174.903 175.328 -0.146 0.000 1.042 80 H CA 1.179 57.154 56.048 -0.122 0.000 1.360 80 H CB 0.601 30.183 29.762 -0.299 0.000 1.448 80 H HN 0.746 nan 8.280 nan 0.000 0.553 81 E N -1.317 118.761 120.200 -0.203 0.000 2.439 81 E HA 0.477 4.866 4.350 0.066 0.000 0.279 81 E C -1.748 174.712 176.600 -0.233 0.000 1.077 81 E CA -1.054 55.185 56.400 -0.269 0.000 0.849 81 E CB 1.876 31.386 29.700 -0.317 0.000 1.408 81 E HN -0.043 nan 8.360 nan 0.000 0.457 82 V N 1.058 120.780 119.914 -0.320 0.000 2.638 82 V HA 0.475 4.635 4.120 0.066 0.000 0.306 82 V C -1.462 174.415 176.094 -0.362 0.000 1.052 82 V CA -0.667 61.409 62.300 -0.374 0.000 0.885 82 V CB 1.079 32.480 31.823 -0.702 0.000 0.999 82 V HN 0.633 nan 8.190 nan 0.000 0.424 83 Y N 2.087 122.249 120.300 -0.230 0.000 2.630 83 Y HA 0.779 5.368 4.550 0.066 0.000 0.337 83 Y C 0.306 176.184 175.900 -0.036 0.000 1.051 83 Y CA -0.853 57.194 58.100 -0.089 0.000 1.121 83 Y CB 2.071 40.471 38.460 -0.100 0.000 1.299 83 Y HN 0.790 nan 8.280 nan 0.000 0.498 84 E N 0.275 120.616 120.200 0.235 0.000 2.407 84 E HA 0.566 4.955 4.350 0.066 0.000 0.279 84 E C -1.854 174.846 176.600 0.166 0.000 1.012 84 E CA -1.092 55.423 56.400 0.191 0.000 0.800 84 E CB 2.334 32.195 29.700 0.268 0.000 1.276 84 E HN 0.623 nan 8.360 nan 0.000 0.452 85 N N 0.272 119.053 118.700 0.136 0.000 3.387 85 N HA 0.290 5.070 4.740 0.066 0.000 0.322 85 N C 0.157 175.721 175.510 0.090 0.000 1.588 85 N CA -0.867 52.251 53.050 0.113 0.000 0.778 85 N CB 0.259 38.816 38.487 0.116 0.000 1.883 85 N HN 0.319 nan 8.380 nan 0.000 0.628 86 K N -0.593 119.851 120.400 0.073 0.000 2.152 86 K HA -0.067 4.293 4.320 0.066 0.000 0.206 86 K C 1.274 177.907 176.600 0.055 0.000 1.048 86 K CA 2.234 58.555 56.287 0.055 0.000 0.933 86 K CB -0.690 31.836 32.500 0.044 0.000 0.721 86 K HN 0.878 nan 8.250 nan 0.000 0.447 87 T N -2.388 112.207 114.554 0.069 0.000 3.023 87 T HA 0.092 4.482 4.350 0.066 0.000 0.249 87 T C 0.421 175.172 174.700 0.085 0.000 1.050 87 T CA -0.111 62.029 62.100 0.067 0.000 1.088 87 T CB 0.509 69.418 68.868 0.067 0.000 0.946 87 T HN -0.121 nan 8.240 nan 0.000 0.480 88 D N 0.427 120.893 120.400 0.110 0.000 2.596 88 D HA 0.545 5.225 4.640 0.066 0.000 0.234 88 D C -1.317 175.046 176.300 0.105 0.000 1.181 88 D CA -0.462 53.614 54.000 0.127 0.000 0.856 88 D CB 3.035 43.963 40.800 0.212 0.000 1.498 88 D HN 0.022 nan 8.370 nan 0.000 0.446 89 V N 1.493 121.450 119.914 0.071 0.000 2.483 89 V HA 0.485 4.644 4.120 0.066 0.000 0.295 89 V C -0.108 175.931 176.094 -0.091 0.000 1.035 89 V CA -0.622 61.685 62.300 0.012 0.000 0.896 89 V CB 1.472 33.293 31.823 -0.004 0.000 0.986 89 V HN 0.345 nan 8.190 nan 0.000 0.447 90 I N 5.338 125.798 120.570 -0.183 0.000 2.410 90 I HA 0.410 4.619 4.170 0.066 0.000 0.286 90 I C -0.423 175.496 176.117 -0.331 0.000 1.009 90 I CA -0.035 61.032 61.300 -0.388 0.000 1.111 90 I CB 1.497 39.135 38.000 -0.603 0.000 1.262 90 I HN 0.332 nan 8.210 nan 0.000 0.443 91 L N 6.224 127.257 121.223 -0.316 0.000 2.264 91 L HA 0.489 4.869 4.340 0.066 0.000 0.289 91 L C -0.419 176.307 176.870 -0.241 0.000 1.044 91 L CA -0.691 53.998 54.840 -0.252 0.000 0.807 91 L CB 0.960 42.911 42.059 -0.179 0.000 1.192 91 L HN 0.392 nan 8.230 nan 0.000 0.425 92 I N 5.497 125.936 120.570 -0.219 0.000 2.291 92 I HA 0.331 4.541 4.170 0.066 0.000 0.292 92 I C 0.142 176.209 176.117 -0.083 0.000 1.064 92 I CA -0.035 61.128 61.300 -0.229 0.000 1.269 92 I CB 0.778 38.579 38.000 -0.332 0.000 1.418 92 I HN 0.482 nan 8.210 nan 0.000 0.485 93 L N 4.514 125.740 121.223 0.006 0.000 2.313 93 L HA 0.445 4.825 4.340 0.066 0.000 0.268 93 L C 0.724 177.724 176.870 0.217 0.000 1.010 93 L CA -0.917 53.978 54.840 0.092 0.000 0.814 93 L CB 1.511 43.607 42.059 0.062 0.000 1.304 93 L HN 0.517 nan 8.230 nan 0.000 0.441 94 E N 1.242 121.556 120.200 0.191 0.000 2.452 94 E HA 0.031 4.421 4.350 0.066 0.000 0.261 94 E C -0.926 175.735 176.600 0.101 0.000 0.987 94 E CA -0.553 55.946 56.400 0.165 0.000 0.926 94 E CB 0.899 30.660 29.700 0.101 0.000 0.934 94 E HN 0.317 nan 8.360 nan 0.000 0.452 95 L N 5.628 126.871 121.223 0.034 0.000 2.319 95 L HA 0.219 4.599 4.340 0.066 0.000 0.280 95 L C -1.191 175.685 176.870 0.009 0.000 1.099 95 L CA -0.180 54.670 54.840 0.016 0.000 0.828 95 L CB 1.254 43.291 42.059 -0.038 0.000 1.150 95 L HN 0.337 nan 8.230 nan 0.000 0.442 96 V N 6.526 126.457 119.914 0.029 0.000 2.304 96 V HA 0.483 4.643 4.120 0.066 0.000 0.278 96 V C 0.847 176.957 176.094 0.027 0.000 1.018 96 V CA 0.096 62.412 62.300 0.026 0.000 0.814 96 V CB 0.737 32.583 31.823 0.039 0.000 1.021 96 V HN 0.959 nan 8.190 nan 0.000 0.440 97 A N 3.320 126.150 122.820 0.018 0.000 2.238 97 A HA 0.327 4.687 4.320 0.066 0.000 0.210 97 A C 1.950 179.555 177.584 0.035 0.000 1.179 97 A CA 0.817 52.868 52.037 0.024 0.000 0.827 97 A CB 0.063 19.070 19.000 0.013 0.000 0.856 97 A HN 0.893 nan 8.150 nan 0.000 0.488 98 G N -0.615 108.207 108.800 0.036 0.000 2.920 98 G HA2 0.439 4.439 3.960 0.066 0.000 0.208 98 G HA3 0.439 4.439 3.960 0.066 0.000 0.208 98 G C 0.909 175.852 174.900 0.071 0.000 1.159 98 G CA 0.598 45.729 45.100 0.051 0.000 0.784 98 G HN 1.518 nan 8.290 nan 0.000 0.535 99 G N -0.267 108.571 108.800 0.064 0.000 2.796 99 G HA2 -0.169 3.831 3.960 0.066 0.000 0.571 99 G HA3 -0.169 3.831 3.960 0.066 0.000 0.571 99 G C -0.379 174.565 174.900 0.074 0.000 1.370 99 G CA -0.595 44.552 45.100 0.079 0.000 0.856 99 G HN 0.428 nan 8.290 nan 0.000 0.538 100 E N -0.518 119.737 120.200 0.092 0.000 2.383 100 E HA 0.298 4.688 4.350 0.066 0.000 0.264 100 E C 1.497 178.156 176.600 0.097 0.000 1.050 100 E CA -0.365 56.089 56.400 0.089 0.000 0.896 100 E CB 1.191 30.968 29.700 0.129 0.000 0.982 100 E HN 0.564 nan 8.360 nan 0.000 0.424 101 L N 3.632 124.865 121.223 0.017 0.000 2.131 101 L HA -0.157 4.222 4.340 0.066 0.000 0.210 101 L C 1.718 178.620 176.870 0.052 0.000 1.092 101 L CA 1.559 56.356 54.840 -0.071 0.000 0.759 101 L CB -0.502 41.417 42.059 -0.233 0.000 0.903 101 L HN 0.695 nan 8.230 nan 0.000 0.435 102 F N 0.522 120.455 119.950 -0.028 0.000 2.091 102 F HA -0.285 4.282 4.527 0.067 0.000 0.299 102 F C 2.150 177.972 175.800 0.037 0.000 1.103 102 F CA 2.285 60.289 58.000 0.006 0.000 1.228 102 F CB -0.304 38.697 39.000 0.002 0.000 0.984 102 F HN 0.238 nan 8.300 nan 0.000 0.477 103 D N -0.449 120.093 120.400 0.237 0.000 2.162 103 D HA -0.172 4.507 4.640 0.066 0.000 0.203 103 D C 2.117 178.444 176.300 0.045 0.000 0.967 103 D CA 1.111 55.193 54.000 0.137 0.000 0.840 103 D CB -0.634 40.290 40.800 0.206 0.000 0.972 103 D HN 0.375 nan 8.370 nan 0.000 0.482 104 F N 1.770 121.693 119.950 -0.045 0.000 2.134 104 F HA -0.144 4.423 4.527 0.066 0.000 0.299 104 F C 2.158 177.903 175.800 -0.092 0.000 1.097 104 F CA 1.147 59.120 58.000 -0.046 0.000 1.264 104 F CB -0.199 38.781 39.000 -0.033 0.000 1.001 104 F HN -0.153 nan 8.300 nan 0.000 0.479 105 L N -0.367 120.853 121.223 -0.005 0.000 2.141 105 L HA -0.141 4.239 4.340 0.066 0.000 0.209 105 L C 2.725 179.455 176.870 -0.234 0.000 1.094 105 L CA 0.966 55.732 54.840 -0.124 0.000 0.763 105 L CB -1.099 40.883 42.059 -0.128 0.000 0.908 105 L HN 0.239 nan 8.230 nan 0.000 0.437 106 A N 0.261 122.905 122.820 -0.293 0.000 1.897 106 A HA -0.155 4.205 4.320 0.066 0.000 0.215 106 A C 2.410 179.878 177.584 -0.193 0.000 1.181 106 A CA 1.697 53.568 52.037 -0.276 0.000 0.620 106 A CB -0.714 18.093 19.000 -0.321 0.000 0.821 106 A HN 0.400 nan 8.150 nan 0.000 0.443 107 E N -0.042 120.045 120.200 -0.189 0.000 2.152 107 E HA 0.013 4.402 4.350 0.066 0.000 0.192 107 E C 1.168 177.642 176.600 -0.211 0.000 0.983 107 E CA 1.266 57.565 56.400 -0.168 0.000 0.818 107 E CB -0.402 29.210 29.700 -0.146 0.000 0.758 107 E HN 0.498 nan 8.360 nan 0.000 0.467 108 K N -0.562 119.657 120.400 -0.303 0.000 2.139 108 K HA 0.624 4.984 4.320 0.066 0.000 0.243 108 K C 0.383 176.864 176.600 -0.199 0.000 0.983 108 K CA 0.007 56.110 56.287 -0.306 0.000 0.890 108 K CB 1.166 33.343 32.500 -0.540 0.000 1.090 108 K HN 0.753 nan 8.250 nan 0.000 0.445 109 E N 0.549 120.659 120.200 -0.149 0.000 2.425 109 E HA 0.215 4.605 4.350 0.066 0.000 0.258 109 E C 0.456 177.000 176.600 -0.092 0.000 1.151 109 E CA 0.218 56.556 56.400 -0.102 0.000 0.958 109 E CB -0.255 29.400 29.700 -0.074 0.000 0.968 109 E HN 0.764 nan 8.360 nan 0.000 0.451 110 S N -0.005 115.648 115.700 -0.079 0.000 2.558 110 S HA 0.233 4.743 4.470 0.066 0.000 0.287 110 S C 0.414 174.996 174.600 -0.030 0.000 1.321 110 S CA -0.471 57.686 58.200 -0.071 0.000 1.048 110 S CB -0.074 63.076 63.200 -0.083 0.000 0.844 110 S HN 0.548 nan 8.310 nan 0.000 0.512 111 L N 2.495 123.718 121.223 -0.000 0.000 2.375 111 L HA 0.357 4.736 4.340 0.066 0.000 0.271 111 L C 1.342 178.235 176.870 0.038 0.000 1.107 111 L CA -0.835 54.040 54.840 0.058 0.000 0.806 111 L CB 0.803 42.943 42.059 0.134 0.000 1.146 111 L HN 0.955 nan 8.230 nan 0.000 0.447 112 T N -2.257 112.324 114.554 0.044 0.000 2.766 112 T HA 0.047 4.436 4.350 0.066 0.000 0.295 112 T C 0.891 175.626 174.700 0.059 0.000 1.024 112 T CA -0.481 61.639 62.100 0.035 0.000 1.018 112 T CB 1.256 70.136 68.868 0.020 0.000 1.002 112 T HN 0.720 nan 8.240 nan 0.000 0.532 113 E N -0.110 120.134 120.200 0.073 0.000 2.110 113 E HA -0.172 4.218 4.350 0.066 0.000 0.193 113 E C 2.057 178.682 176.600 0.042 0.000 0.988 113 E CA 1.177 57.657 56.400 0.133 0.000 0.804 113 E CB -0.021 29.797 29.700 0.197 0.000 0.745 113 E HN 0.886 nan 8.360 nan 0.000 0.458 114 E N 0.499 120.694 120.200 -0.008 0.000 2.077 114 E HA -0.241 4.149 4.350 0.066 0.000 0.193 114 E C 1.770 178.317 176.600 -0.090 0.000 0.989 114 E CA 1.257 57.611 56.400 -0.076 0.000 0.800 114 E CB 0.081 29.742 29.700 -0.066 0.000 0.746 114 E HN 0.300 nan 8.360 nan 0.000 0.452 115 E N 0.163 120.341 120.200 -0.038 0.000 2.077 115 E HA -0.192 4.198 4.350 0.066 0.000 0.193 115 E C 2.063 178.680 176.600 0.027 0.000 0.989 115 E CA 0.865 57.240 56.400 -0.042 0.000 0.800 115 E CB -0.143 29.592 29.700 0.059 0.000 0.746 115 E HN 0.346 nan 8.360 nan 0.000 0.452 116 A N 0.969 123.855 122.820 0.109 0.000 1.877 116 A HA -0.185 4.175 4.320 0.066 0.000 0.216 116 A C 2.389 180.003 177.584 0.050 0.000 1.186 116 A CA 1.990 54.134 52.037 0.179 0.000 0.620 116 A CB -0.928 18.189 19.000 0.195 0.000 0.822 116 A HN 0.188 nan 8.150 nan 0.000 0.443 117 T N -0.170 114.299 114.554 -0.142 0.000 2.915 117 T HA -0.071 4.319 4.350 0.066 0.000 0.269 117 T C 1.722 176.267 174.700 -0.259 0.000 1.071 117 T CA 1.255 63.129 62.100 -0.377 0.000 1.132 117 T CB -0.141 68.341 68.868 -0.643 0.000 0.878 117 T HN 0.430 nan 8.240 nan 0.000 0.479 118 E N 0.486 120.559 120.200 -0.212 0.000 2.107 118 E HA -0.000 4.389 4.350 0.066 0.000 0.191 118 E C 1.785 178.255 176.600 -0.216 0.000 0.982 118 E CA 0.863 57.115 56.400 -0.247 0.000 0.809 118 E CB -0.233 29.269 29.700 -0.331 0.000 0.756 118 E HN 0.494 nan 8.360 nan 0.000 0.459 119 F N 0.720 120.612 119.950 -0.096 0.000 2.163 119 F HA -0.086 4.481 4.527 0.066 0.000 0.297 119 F C 2.327 178.087 175.800 -0.066 0.000 1.094 119 F CA 0.596 58.548 58.000 -0.079 0.000 1.290 119 F CB -0.431 38.534 39.000 -0.058 0.000 1.017 119 F HN -0.020 nan 8.300 nan 0.000 0.483 120 L N 0.070 121.366 121.223 0.123 0.000 2.046 120 L HA -0.229 4.150 4.340 0.066 0.000 0.208 120 L C 2.235 179.106 176.870 0.001 0.000 1.077 120 L CA 1.742 56.612 54.840 0.050 0.000 0.747 120 L CB -1.225 40.820 42.059 -0.023 0.000 0.896 120 L HN 0.184 nan 8.230 nan 0.000 0.432 121 K N -0.232 120.126 120.400 -0.071 0.000 2.103 121 K HA -0.215 4.144 4.320 0.066 0.000 0.207 121 K C 2.149 178.747 176.600 -0.005 0.000 1.048 121 K CA 1.367 57.616 56.287 -0.064 0.000 0.930 121 K CB -0.080 32.351 32.500 -0.114 0.000 0.716 121 K HN 0.439 nan 8.250 nan 0.000 0.444 122 Q N 0.370 120.176 119.800 0.011 0.000 2.079 122 Q HA -0.102 4.278 4.340 0.066 0.000 0.200 122 Q C 2.172 178.212 176.000 0.065 0.000 0.974 122 Q CA 1.181 57.012 55.803 0.047 0.000 0.840 122 Q CB -0.107 28.660 28.738 0.048 0.000 0.898 122 Q HN 0.347 nan 8.270 nan 0.000 0.430 123 I N 0.724 121.330 120.570 0.061 0.000 2.226 123 I HA -0.297 3.913 4.170 0.066 0.000 0.245 123 I C 2.180 178.319 176.117 0.036 0.000 1.100 123 I CA 1.133 62.458 61.300 0.041 0.000 1.374 123 I CB -0.266 37.759 38.000 0.042 0.000 1.057 123 I HN 0.204 nan 8.210 nan 0.000 0.413 124 L N 0.417 121.674 121.223 0.056 0.000 2.083 124 L HA -0.204 4.175 4.340 0.066 0.000 0.209 124 L C 2.274 179.191 176.870 0.077 0.000 1.083 124 L CA 1.147 56.028 54.840 0.068 0.000 0.752 124 L CB -0.754 41.357 42.059 0.086 0.000 0.899 124 L HN 0.335 nan 8.230 nan 0.000 0.433 125 N N 0.445 119.192 118.700 0.079 0.000 2.188 125 N HA -0.119 4.660 4.740 0.066 0.000 0.184 125 N C 1.862 177.401 175.510 0.049 0.000 1.018 125 N CA 1.505 54.633 53.050 0.130 0.000 0.858 125 N CB -0.553 38.037 38.487 0.171 0.000 0.989 125 N HN 0.337 nan 8.380 nan 0.000 0.426 126 G N 0.631 109.427 108.800 -0.008 0.000 2.402 126 G HA2 -0.145 3.854 3.960 0.066 0.000 0.216 126 G HA3 -0.145 3.854 3.960 0.066 0.000 0.216 126 G C 1.667 176.533 174.900 -0.057 0.000 1.162 126 G CA 0.634 45.657 45.100 -0.130 0.000 0.777 126 G HN 0.194 nan 8.290 nan 0.000 0.539 127 V N -0.100 119.782 119.914 -0.053 0.000 2.427 127 V HA -0.154 4.006 4.120 0.066 0.000 0.248 127 V C 2.258 178.240 176.094 -0.187 0.000 1.051 127 V CA 1.515 63.703 62.300 -0.186 0.000 1.048 127 V CB -0.672 30.989 31.823 -0.270 0.000 0.666 127 V HN 0.462 nan 8.190 nan 0.000 0.456 128 Y N 0.313 120.533 120.300 -0.132 0.000 2.128 128 Y HA -0.347 4.244 4.550 0.068 0.000 0.284 128 Y C 2.464 178.361 175.900 -0.005 0.000 1.154 128 Y CA 1.982 60.058 58.100 -0.041 0.000 1.149 128 Y CB -0.681 37.788 38.460 0.015 0.000 0.976 128 Y HN 0.369 nan 8.280 nan 0.000 0.505 129 Y N 0.165 120.339 120.300 -0.210 0.000 2.097 129 Y HA -0.300 4.290 4.550 0.068 0.000 0.282 129 Y C 2.183 177.980 175.900 -0.172 0.000 1.152 129 Y CA 2.264 60.206 58.100 -0.263 0.000 1.136 129 Y CB -0.679 37.519 38.460 -0.436 0.000 0.975 129 Y HN 0.168 nan 8.280 nan 0.000 0.498 130 L N -0.913 120.260 121.223 -0.083 0.000 2.017 130 L HA -0.277 4.103 4.340 0.066 0.000 0.208 130 L C 2.485 179.355 176.870 -0.001 0.000 1.073 130 L CA 1.838 56.663 54.840 -0.025 0.000 0.745 130 L CB -0.831 41.332 42.059 0.173 0.000 0.894 130 L HN 0.382 nan 8.230 nan 0.000 0.432 131 H N -1.244 117.741 119.070 -0.141 0.000 2.423 131 H HA -0.097 4.501 4.556 0.069 0.000 0.297 131 H C 2.497 177.701 175.328 -0.206 0.000 1.075 131 H CA 0.864 56.833 56.048 -0.132 0.000 1.342 131 H CB 0.244 29.969 29.762 -0.063 0.000 1.395 131 H HN 0.287 nan 8.280 nan 0.000 0.530 132 S N 0.704 116.272 115.700 -0.219 0.000 2.400 132 S HA -0.091 4.419 4.470 0.066 0.000 0.232 132 S C 1.803 176.252 174.600 -0.252 0.000 1.025 132 S CA 0.765 58.779 58.200 -0.310 0.000 0.993 132 S CB -0.061 62.837 63.200 -0.503 0.000 0.808 132 S HN 0.311 nan 8.310 nan 0.000 0.478 133 L N 1.316 122.371 121.223 -0.281 0.000 2.629 133 L HA 0.169 4.549 4.340 0.066 0.000 0.230 133 L C 0.203 176.993 176.870 -0.135 0.000 1.151 133 L CA -0.020 54.684 54.840 -0.226 0.000 0.924 133 L CB -0.250 41.633 42.059 -0.293 0.000 1.137 133 L HN 0.148 nan 8.230 nan 0.000 0.457 134 Q N 0.147 119.877 119.800 -0.115 0.000 2.481 134 Q HA -0.192 4.187 4.340 0.066 0.000 0.272 134 Q C -0.237 175.721 176.000 -0.069 0.000 1.157 134 Q CA 1.082 56.828 55.803 -0.095 0.000 0.935 134 Q CB -1.964 26.724 28.738 -0.083 0.000 1.338 134 Q HN 0.516 nan 8.270 nan 0.000 0.494 135 I N 0.524 121.070 120.570 -0.040 0.000 2.312 135 I HA 0.436 4.646 4.170 0.066 0.000 0.290 135 I C 0.655 176.774 176.117 0.003 0.000 1.008 135 I CA -0.445 60.860 61.300 0.009 0.000 1.226 135 I CB 1.478 39.520 38.000 0.070 0.000 1.371 135 I HN 0.140 nan 8.210 nan 0.000 0.468 136 A N 5.500 128.209 122.820 -0.186 0.000 2.301 136 A HA 0.224 4.584 4.320 0.066 0.000 0.298 136 A C 0.845 178.198 177.584 -0.385 0.000 1.185 136 A CA -0.348 51.406 52.037 -0.472 0.000 0.830 136 A CB 0.259 18.516 19.000 -1.238 0.000 1.112 136 A HN 0.866 nan 8.150 nan 0.000 0.508 137 H N 2.317 121.233 119.070 -0.256 0.000 2.372 137 H HA -0.091 4.507 4.556 0.070 0.000 0.301 137 H C 0.085 175.393 175.328 -0.033 0.000 1.065 137 H CA 2.073 58.034 56.048 -0.145 0.000 1.364 137 H CB -0.032 29.626 29.762 -0.173 0.000 1.406 137 H HN 0.809 nan 8.280 nan 0.000 0.521 138 F N -0.285 119.779 119.950 0.191 0.000 2.825 138 F HA -0.230 4.329 4.527 0.053 0.000 0.358 138 F C 0.373 176.241 175.800 0.113 0.000 0.639 138 F CA 1.351 59.412 58.000 0.100 0.000 1.153 138 F CB -1.726 37.293 39.000 0.033 0.000 1.610 138 F HN 0.337 nan 8.300 nan 0.000 0.305 139 D N 0.420 121.093 120.400 0.454 0.000 2.914 139 D HA 0.308 4.988 4.640 0.066 0.000 0.349 139 D C -0.188 176.237 176.300 0.208 0.000 1.540 139 D CA -0.017 54.152 54.000 0.282 0.000 0.778 139 D CB 0.034 40.917 40.800 0.138 0.000 1.213 139 D HN 0.111 nan 8.370 nan 0.000 0.451 140 L N 1.899 123.169 121.223 0.077 0.000 2.410 140 L HA 0.316 4.696 4.340 0.066 0.000 0.273 140 L C 0.428 177.141 176.870 -0.262 0.000 1.144 140 L CA 0.444 55.159 54.840 -0.208 0.000 0.863 140 L CB 0.339 42.302 42.059 -0.160 0.000 1.140 140 L HN 0.111 nan 8.230 nan 0.000 0.463 141 K N 2.052 122.205 120.400 -0.411 0.000 2.660 141 K HA 0.343 4.702 4.320 0.066 0.000 0.285 141 K C -2.852 173.500 176.600 -0.413 0.000 0.997 141 K CA -1.427 54.380 56.287 -0.800 0.000 0.861 141 K CB 1.071 32.780 32.500 -1.319 0.000 1.469 141 K HN -0.101 nan 8.250 nan 0.000 0.395 142 P HA -0.191 nan 4.420 nan 0.000 0.217 142 P C 0.405 177.702 177.300 -0.005 0.000 1.148 142 P CA 1.385 64.455 63.100 -0.050 0.000 0.828 142 P CB 0.153 31.928 31.700 0.124 0.000 0.783 143 E N -1.058 119.115 120.200 -0.046 0.000 2.265 143 E HA -0.118 4.271 4.350 0.066 0.000 0.196 143 E C 0.736 177.294 176.600 -0.070 0.000 0.996 143 E CA 0.673 57.031 56.400 -0.071 0.000 0.832 143 E CB -0.448 29.134 29.700 -0.195 0.000 0.756 143 E HN 0.280 nan 8.360 nan 0.000 0.491 144 N N 0.352 118.989 118.700 -0.106 0.000 2.279 144 N HA 0.091 4.870 4.740 0.066 0.000 0.226 144 N C -0.738 174.717 175.510 -0.091 0.000 1.126 144 N CA 0.307 53.307 53.050 -0.083 0.000 0.846 144 N CB 0.671 39.108 38.487 -0.083 0.000 1.050 144 N HN 0.030 nan 8.380 nan 0.000 0.502 145 I N 1.284 121.809 120.570 -0.076 0.000 2.447 145 I HA 0.386 4.596 4.170 0.066 0.000 0.287 145 I C -0.170 175.927 176.117 -0.034 0.000 1.023 145 I CA -0.295 60.967 61.300 -0.064 0.000 1.083 145 I CB 1.436 39.377 38.000 -0.098 0.000 1.245 145 I HN -0.192 nan 8.210 nan 0.000 0.434 146 M N 6.271 125.868 119.600 -0.005 0.000 2.528 146 M HA 0.520 5.039 4.480 0.066 0.000 0.321 146 M C -0.803 175.501 176.300 0.007 0.000 1.153 146 M CA -0.978 54.328 55.300 0.010 0.000 0.951 146 M CB 2.393 35.012 32.600 0.032 0.000 1.705 146 M HN 0.176 nan 8.290 nan 0.000 0.451 147 L N 2.158 123.381 121.223 0.000 0.000 2.325 147 L HA 0.381 4.761 4.340 0.066 0.000 0.279 147 L C 1.322 178.196 176.870 0.007 0.000 1.054 147 L CA 0.045 54.883 54.840 -0.004 0.000 0.804 147 L CB 0.846 42.876 42.059 -0.047 0.000 1.200 147 L HN 0.707 nan 8.230 nan 0.000 0.436 148 L N 0.594 121.818 121.223 0.002 0.000 2.056 148 L HA -0.011 4.369 4.340 0.066 0.000 0.207 148 L C 0.095 176.966 176.870 0.001 0.000 1.078 148 L CA 1.210 56.050 54.840 0.000 0.000 0.749 148 L CB 0.033 42.087 42.059 -0.009 0.000 0.901 148 L HN 0.694 nan 8.230 nan 0.000 0.433 149 D N -1.332 119.068 120.400 -0.001 0.000 2.616 149 D HA 0.110 4.790 4.640 0.066 0.000 0.238 149 D C 0.543 176.857 176.300 0.022 0.000 1.354 149 D CA -0.511 53.496 54.000 0.011 0.000 0.970 149 D CB 1.190 41.991 40.800 0.002 0.000 1.369 149 D HN 0.082 nan 8.370 nan 0.000 0.585 150 R N 2.428 122.967 120.500 0.065 0.000 2.307 150 R HA 0.144 4.523 4.340 0.066 0.000 0.199 150 R C 0.026 176.444 176.300 0.196 0.000 1.000 150 R CA 0.316 56.500 56.100 0.139 0.000 1.023 150 R CB -0.001 30.447 30.300 0.246 0.000 0.908 150 R HN 0.084 nan 8.270 nan 0.000 0.473 151 N N 1.323 120.090 118.700 0.111 0.000 2.280 151 N HA 0.027 4.807 4.740 0.066 0.000 0.192 151 N C 0.357 175.905 175.510 0.064 0.000 1.109 151 N CA 0.353 53.460 53.050 0.094 0.000 0.855 151 N CB 0.976 39.500 38.487 0.060 0.000 0.974 151 N HN 0.180 nan 8.380 nan 0.000 0.482 152 V N -1.023 118.917 119.914 0.043 0.000 2.785 152 V HA 0.381 4.540 4.120 0.066 0.000 0.300 152 V C -1.440 174.662 176.094 0.013 0.000 1.062 152 V CA -1.424 60.882 62.300 0.010 0.000 1.029 152 V CB 1.044 32.855 31.823 -0.020 0.000 1.024 152 V HN -0.206 nan 8.190 nan 0.000 0.477 153 P HA -0.009 nan 4.420 nan 0.000 0.218 153 P C 0.311 177.571 177.300 -0.066 0.000 1.149 153 P CA 0.989 64.083 63.100 -0.010 0.000 0.817 153 P CB 0.109 31.793 31.700 -0.026 0.000 0.785 154 K N -0.756 119.569 120.400 -0.125 0.000 2.682 154 K HA 0.358 4.718 4.320 0.066 0.000 0.189 154 K C -2.740 173.697 176.600 -0.272 0.000 1.062 154 K CA -1.575 54.565 56.287 -0.244 0.000 0.997 154 K CB 0.305 32.684 32.500 -0.202 0.000 1.405 154 K HN 0.157 nan 8.250 nan 0.000 0.588 155 P HA 0.132 nan 4.420 nan 0.000 0.266 155 P C -0.190 177.007 177.300 -0.171 0.000 1.195 155 P CA -0.195 62.783 63.100 -0.203 0.000 0.768 155 P CB 0.503 32.077 31.700 -0.209 0.000 0.838 156 R N 2.689 123.139 120.500 -0.084 0.000 2.459 156 R HA 0.527 4.907 4.340 0.066 0.000 0.281 156 R C 0.327 176.633 176.300 0.009 0.000 1.050 156 R CA -0.633 55.440 56.100 -0.045 0.000 1.055 156 R CB 0.012 30.288 30.300 -0.041 0.000 1.045 156 R HN 0.500 nan 8.270 nan 0.000 0.495 157 I N -2.267 118.327 120.570 0.040 0.000 3.002 157 I HA 0.597 4.807 4.170 0.066 0.000 0.310 157 I C -0.685 175.464 176.117 0.054 0.000 1.087 157 I CA -0.789 60.546 61.300 0.058 0.000 1.017 157 I CB 2.104 40.164 38.000 0.100 0.000 1.226 157 I HN 0.270 nan 8.210 nan 0.000 0.443 158 K N 3.572 124.003 120.400 0.052 0.000 2.443 158 K HA 0.620 4.979 4.320 0.066 0.000 0.252 158 K C -1.273 175.371 176.600 0.072 0.000 0.933 158 K CA -0.634 55.698 56.287 0.075 0.000 0.792 158 K CB 2.370 34.918 32.500 0.079 0.000 1.185 158 K HN 0.589 nan 8.250 nan 0.000 0.425 159 I N 5.061 125.687 120.570 0.094 0.000 2.588 159 I HA 0.149 4.358 4.170 0.066 0.000 0.283 159 I C 0.476 176.704 176.117 0.184 0.000 1.119 159 I CA -0.102 61.230 61.300 0.054 0.000 1.419 159 I CB 0.233 38.244 38.000 0.018 0.000 1.394 159 I HN 0.533 nan 8.210 nan 0.000 0.562 160 I N 1.763 122.389 120.570 0.093 0.000 3.294 160 I HA 0.611 4.820 4.170 0.066 0.000 0.311 160 I C -0.528 175.651 176.117 0.103 0.000 1.111 160 I CA -0.833 60.578 61.300 0.185 0.000 0.976 160 I CB 1.683 39.759 38.000 0.127 0.000 1.260 160 I HN 0.494 nan 8.210 nan 0.000 0.474 161 D N 1.057 121.551 120.400 0.158 0.000 3.357 161 D HA -0.220 4.459 4.640 0.066 0.000 0.238 161 D C -0.590 175.609 176.300 -0.169 0.000 1.126 161 D CA 0.663 54.701 54.000 0.063 0.000 0.984 161 D CB -0.719 40.100 40.800 0.032 0.000 0.925 161 D HN 0.568 nan 8.370 nan 0.000 0.414 162 F N 0.252 120.177 119.950 -0.042 0.000 2.663 162 F HA 0.311 4.874 4.527 0.060 0.000 0.299 162 F C 2.289 178.022 175.800 -0.112 0.000 1.143 162 F CA 0.347 58.258 58.000 -0.149 0.000 1.387 162 F CB 0.385 39.354 39.000 -0.051 0.000 1.019 162 F HN 0.364 nan 8.300 nan 0.000 0.523 163 G N -0.152 108.652 108.800 0.007 0.000 2.448 163 G HA2 -0.153 3.847 3.960 0.066 0.000 0.219 163 G HA3 -0.153 3.847 3.960 0.066 0.000 0.219 163 G C 1.430 176.362 174.900 0.053 0.000 1.127 163 G CA 0.513 45.639 45.100 0.043 0.000 0.766 163 G HN 0.406 nan 8.290 nan 0.000 0.552 164 L N 0.364 121.603 121.223 0.026 0.000 2.693 164 L HA 0.384 4.764 4.340 0.066 0.000 0.235 164 L C 1.432 178.493 176.870 0.319 0.000 1.127 164 L CA -0.461 54.481 54.840 0.170 0.000 0.914 164 L CB 0.197 42.358 42.059 0.170 0.000 1.193 164 L HN 0.185 nan 8.230 nan 0.000 0.502 165 A N -0.225 122.666 122.820 0.117 0.000 2.462 165 A HA 0.350 4.710 4.320 0.066 0.000 0.243 165 A C -0.824 176.868 177.584 0.181 0.000 1.076 165 A CA 0.356 52.484 52.037 0.152 0.000 0.773 165 A CB -0.064 19.037 19.000 0.168 0.000 1.010 165 A HN 0.361 nan 8.150 nan 0.000 0.493 166 H N 0.696 119.834 119.070 0.115 0.000 2.851 166 H HA 0.387 4.957 4.556 0.024 0.000 0.372 166 H C -0.539 174.823 175.328 0.058 0.000 1.158 166 H CA -0.764 55.368 56.048 0.140 0.000 1.159 166 H CB 1.348 31.286 29.762 0.293 0.000 1.757 166 H HN 0.524 nan 8.280 nan 0.000 0.546 167 K N 2.462 122.956 120.400 0.157 0.000 2.368 167 K HA 0.186 4.545 4.320 0.066 0.000 0.282 167 K C -0.288 176.397 176.600 0.142 0.000 1.035 167 K CA -0.196 56.148 56.287 0.096 0.000 0.973 167 K CB 0.759 33.296 32.500 0.062 0.000 0.957 167 K HN 0.473 nan 8.250 nan 0.000 0.474 168 I N 4.581 125.197 120.570 0.077 0.000 2.557 168 I HA 0.031 4.240 4.170 0.066 0.000 0.277 168 I C 0.539 176.682 176.117 0.043 0.000 1.106 168 I CA -0.536 60.823 61.300 0.098 0.000 1.180 168 I CB 0.252 38.277 38.000 0.042 0.000 1.392 168 I HN 0.518 nan 8.210 nan 0.000 0.506 169 D N 2.172 122.596 120.400 0.041 0.000 2.348 169 D HA -0.085 4.595 4.640 0.066 0.000 0.211 169 D C 0.890 176.991 176.300 -0.331 0.000 0.998 169 D CA 0.650 54.548 54.000 -0.169 0.000 0.873 169 D CB -0.100 40.535 40.800 -0.274 0.000 0.925 169 D HN 0.318 nan 8.370 nan 0.000 0.524 170 F N -0.193 119.771 119.950 0.024 0.000 2.668 170 F HA 0.479 5.060 4.527 0.091 0.000 0.301 170 F C 1.947 177.757 175.800 0.018 0.000 1.106 170 F CA -0.138 57.875 58.000 0.021 0.000 1.289 170 F CB 1.086 40.103 39.000 0.030 0.000 1.006 170 F HN 0.139 nan 8.300 nan 0.000 0.535 171 G N 1.318 110.191 108.800 0.122 0.000 2.347 171 G HA2 -0.360 3.640 3.960 0.066 0.000 0.247 171 G HA3 -0.360 3.640 3.960 0.066 0.000 0.247 171 G C 0.075 175.031 174.900 0.094 0.000 1.037 171 G CA 0.457 45.604 45.100 0.079 0.000 0.622 171 G HN 0.636 nan 8.290 nan 0.000 0.521 172 N N -0.992 117.794 118.700 0.143 0.000 2.710 172 N HA 0.592 5.371 4.740 0.066 0.000 0.257 172 N C -1.436 174.172 175.510 0.164 0.000 1.327 172 N CA -0.490 52.642 53.050 0.136 0.000 0.861 172 N CB 1.755 40.298 38.487 0.095 0.000 1.532 172 N HN 0.250 nan 8.380 nan 0.000 0.499 173 E N -0.057 120.236 120.200 0.156 0.000 2.288 173 E HA 0.601 4.991 4.350 0.066 0.000 0.268 173 E C -2.072 174.607 176.600 0.132 0.000 0.885 173 E CA -0.757 55.721 56.400 0.131 0.000 0.767 173 E CB 1.152 30.914 29.700 0.104 0.000 1.220 173 E HN 0.535 nan 8.360 nan 0.000 0.427 174 F N 4.838 124.757 119.950 -0.052 0.000 2.676 174 F HA 0.521 5.073 4.527 0.042 0.000 0.371 174 F C -1.084 174.684 175.800 -0.052 0.000 1.141 174 F CA -0.426 57.538 58.000 -0.061 0.000 1.133 174 F CB 0.245 39.222 39.000 -0.040 0.000 1.376 174 F HN 0.247 nan 8.300 nan 0.000 0.491 175 K N 2.129 122.286 120.400 -0.404 0.000 2.213 175 K HA 0.393 4.752 4.320 0.066 0.000 0.254 175 K C -0.980 175.426 176.600 -0.323 0.000 1.062 175 K CA -1.087 55.008 56.287 -0.320 0.000 0.884 175 K CB 0.853 33.248 32.500 -0.174 0.000 1.437 175 K HN 0.216 nan 8.250 nan 0.000 0.464 176 N N 1.581 120.181 118.700 -0.165 0.000 2.555 176 N HA 0.300 5.079 4.740 0.066 0.000 0.244 176 N C -0.760 174.717 175.510 -0.053 0.000 1.114 176 N CA 0.155 53.165 53.050 -0.067 0.000 0.963 176 N CB -0.247 38.238 38.487 -0.003 0.000 1.276 176 N HN 0.337 nan 8.380 nan 0.000 0.510 177 I N 2.175 122.672 120.570 -0.121 0.000 2.500 177 I HA 0.381 4.591 4.170 0.066 0.000 0.286 177 I C -1.194 174.825 176.117 -0.163 0.000 1.063 177 I CA -0.677 60.503 61.300 -0.201 0.000 1.062 177 I CB 1.308 38.985 38.000 -0.540 0.000 1.223 177 I HN 0.109 nan 8.210 nan 0.000 0.435 178 F N 4.447 124.283 119.950 -0.189 0.000 2.651 178 F HA 0.652 5.215 4.527 0.060 0.000 0.329 178 F C 0.234 175.969 175.800 -0.107 0.000 1.186 178 F CA -0.464 57.419 58.000 -0.195 0.000 1.046 178 F CB 1.683 40.570 39.000 -0.187 0.000 1.296 178 F HN 0.434 nan 8.300 nan 0.000 0.497 179 G N 1.832 110.707 108.800 0.125 0.000 2.773 179 G HA2 0.385 4.385 3.960 0.066 0.000 0.186 179 G HA3 0.385 4.385 3.960 0.066 0.000 0.186 179 G C -0.712 174.325 174.900 0.229 0.000 1.411 179 G CA -0.462 44.731 45.100 0.154 0.000 1.054 179 G HN 0.460 nan 8.290 nan 0.000 0.579 180 T N 2.338 117.012 114.554 0.200 0.000 2.761 180 T HA 0.319 4.709 4.350 0.066 0.000 0.296 180 T C -1.449 173.398 174.700 0.245 0.000 0.934 180 T CA -0.715 61.520 62.100 0.224 0.000 1.091 180 T CB 1.816 70.847 68.868 0.272 0.000 0.896 180 T HN 0.097 nan 8.240 nan 0.000 0.515 181 P HA -0.160 nan 4.420 nan 0.000 0.218 181 P C 1.237 178.572 177.300 0.058 0.000 1.154 181 P CA 1.170 64.344 63.100 0.123 0.000 0.872 181 P CB 0.222 31.962 31.700 0.067 0.000 0.790 182 E N -2.441 117.777 120.200 0.031 0.000 2.265 182 E HA -0.126 4.263 4.350 0.066 0.000 0.196 182 E C 1.000 177.387 176.600 -0.354 0.000 0.996 182 E CA 0.860 57.138 56.400 -0.204 0.000 0.832 182 E CB -0.332 29.096 29.700 -0.453 0.000 0.756 182 E HN 0.371 nan 8.360 nan 0.000 0.491 183 F N -0.618 119.420 119.950 0.147 0.000 2.728 183 F HA 0.101 4.667 4.527 0.064 0.000 0.314 183 F C 0.610 176.518 175.800 0.180 0.000 1.094 183 F CA -0.587 57.527 58.000 0.190 0.000 1.217 183 F CB 0.665 39.751 39.000 0.144 0.000 1.056 183 F HN -0.194 nan 8.300 nan 0.000 0.577 184 V N -0.145 119.852 119.914 0.139 0.000 2.775 184 V HA 0.743 4.903 4.120 0.066 0.000 0.299 184 V C 0.443 176.262 176.094 -0.458 0.000 1.062 184 V CA -1.416 60.805 62.300 -0.131 0.000 1.063 184 V CB 0.550 32.159 31.823 -0.355 0.000 0.994 184 V HN 0.097 nan 8.190 nan 0.000 0.483 185 A N 4.344 126.752 122.820 -0.687 0.000 2.332 185 A HA 0.607 4.967 4.320 0.066 0.000 0.258 185 A C -1.129 175.809 177.584 -1.078 0.000 1.087 185 A CA -1.279 49.941 52.037 -1.362 0.000 0.802 185 A CB -0.029 18.529 19.000 -0.737 0.000 1.042 185 A HN 0.779 nan 8.150 nan 0.000 0.489 186 P HA -0.205 nan 4.420 nan 0.000 0.217 186 P C 1.222 178.225 177.300 -0.496 0.000 1.148 186 P CA 1.700 64.366 63.100 -0.723 0.000 0.828 186 P CB 0.107 31.437 31.700 -0.618 0.000 0.783 187 E N -0.201 119.730 120.200 -0.449 0.000 2.204 187 E HA -0.126 4.263 4.350 0.066 0.000 0.194 187 E C 1.999 178.369 176.600 -0.383 0.000 0.989 187 E CA 1.042 57.258 56.400 -0.306 0.000 0.824 187 E CB -1.149 28.426 29.700 -0.207 0.000 0.756 187 E HN 0.293 nan 8.360 nan 0.000 0.477 188 I N 1.297 121.536 120.570 -0.552 0.000 2.202 188 I HA -0.218 3.992 4.170 0.066 0.000 0.242 188 I C 2.556 178.081 176.117 -0.987 0.000 1.091 188 I CA 0.771 61.592 61.300 -0.798 0.000 1.368 188 I CB -0.173 37.275 38.000 -0.920 0.000 1.058 188 I HN -0.060 nan 8.210 nan 0.000 0.410 189 V N 1.019 120.472 119.914 -0.768 0.000 2.332 189 V HA -0.282 3.878 4.120 0.066 0.000 0.248 189 V C 1.715 177.634 176.094 -0.293 0.000 1.055 189 V CA 1.816 63.831 62.300 -0.475 0.000 1.038 189 V CB -0.740 30.890 31.823 -0.321 0.000 0.651 189 V HN 0.486 nan 8.190 nan 0.000 0.450 190 N N -1.101 117.460 118.700 -0.232 0.000 2.322 190 N HA 0.017 4.797 4.740 0.066 0.000 0.194 190 N C -0.209 175.403 175.510 0.170 0.000 1.126 190 N CA 0.123 53.176 53.050 0.005 0.000 0.845 190 N CB 0.236 38.700 38.487 -0.039 0.000 0.976 190 N HN 0.581 nan 8.380 nan 0.000 0.475 191 Y N 0.297 120.586 120.300 -0.018 0.000 3.389 191 Y HA -0.225 4.358 4.550 0.056 0.000 0.213 191 Y C 0.239 176.229 175.900 0.150 0.000 1.272 191 Y CA 0.317 58.445 58.100 0.046 0.000 1.444 191 Y CB -2.018 36.501 38.460 0.099 0.000 1.445 191 Y HN 0.032 nan 8.280 nan 0.000 0.583 192 E N 0.231 120.508 120.200 0.128 0.000 2.280 192 E HA 0.400 4.789 4.350 0.066 0.000 0.261 192 E C -2.036 174.665 176.600 0.168 0.000 1.088 192 E CA -2.229 54.241 56.400 0.117 0.000 0.915 192 E CB 0.375 30.071 29.700 -0.007 0.000 1.141 192 E HN -0.046 nan 8.360 nan 0.000 0.433 193 P HA 0.111 nan 4.420 nan 0.000 0.268 193 P C -0.587 176.747 177.300 0.056 0.000 1.205 193 P CA 0.320 63.513 63.100 0.156 0.000 0.771 193 P CB 0.439 32.161 31.700 0.037 0.000 0.858 194 L N 1.734 122.984 121.223 0.046 0.000 2.342 194 L HA 0.833 5.213 4.340 0.066 0.000 0.271 194 L C 0.872 177.854 176.870 0.186 0.000 1.008 194 L CA -0.393 54.470 54.840 0.039 0.000 0.818 194 L CB 2.150 44.098 42.059 -0.186 0.000 1.296 194 L HN 0.501 nan 8.230 nan 0.000 0.427 195 G N 0.559 109.486 108.800 0.212 0.000 3.021 195 G HA2 0.440 4.440 3.960 0.066 0.000 0.290 195 G HA3 0.440 4.440 3.960 0.066 0.000 0.290 195 G C 0.375 175.312 174.900 0.062 0.000 1.291 195 G CA -0.718 44.468 45.100 0.143 0.000 0.834 195 G HN 0.487 nan 8.290 nan 0.000 0.564 196 L N -0.045 121.103 121.223 -0.124 0.000 2.265 196 L HA -0.044 4.335 4.340 0.066 0.000 0.215 196 L C 2.607 179.421 176.870 -0.093 0.000 1.117 196 L CA 1.151 55.776 54.840 -0.360 0.000 0.782 196 L CB -0.351 41.312 42.059 -0.660 0.000 0.914 196 L HN 0.499 nan 8.230 nan 0.000 0.441 197 E N 0.826 121.038 120.200 0.020 0.000 2.160 197 E HA -0.207 4.183 4.350 0.066 0.000 0.195 197 E C 2.325 179.024 176.600 0.164 0.000 0.991 197 E CA 1.289 57.750 56.400 0.101 0.000 0.810 197 E CB -0.362 29.387 29.700 0.082 0.000 0.742 197 E HN 0.480 nan 8.360 nan 0.000 0.466 198 A N 1.315 124.241 122.820 0.176 0.000 1.933 198 A HA -0.234 4.126 4.320 0.066 0.000 0.218 198 A C 1.621 179.367 177.584 0.271 0.000 1.175 198 A CA 1.778 53.938 52.037 0.206 0.000 0.628 198 A CB -0.442 18.729 19.000 0.284 0.000 0.814 198 A HN 0.100 nan 8.150 nan 0.000 0.444 199 D N -0.534 120.019 120.400 0.255 0.000 2.144 199 D HA -0.128 4.552 4.640 0.066 0.000 0.199 199 D C 1.921 178.371 176.300 0.249 0.000 0.984 199 D CA 1.120 55.274 54.000 0.256 0.000 0.834 199 D CB -0.248 40.737 40.800 0.309 0.000 0.955 199 D HN 0.280 nan 8.370 nan 0.000 0.465 200 M N -0.592 119.165 119.600 0.261 0.000 2.175 200 M HA -0.114 4.406 4.480 0.066 0.000 0.264 200 M C 2.108 178.527 176.300 0.197 0.000 1.063 200 M CA 0.674 56.093 55.300 0.198 0.000 1.119 200 M CB -1.193 31.510 32.600 0.171 0.000 1.377 200 M HN 0.305 nan 8.290 nan 0.000 0.415 201 W N 1.542 122.878 121.300 0.059 0.000 2.335 201 W HA -0.194 4.508 4.660 0.071 0.000 0.311 201 W C 2.043 178.612 176.519 0.082 0.000 1.213 201 W CA 1.990 59.359 57.345 0.039 0.000 1.274 201 W CB -0.639 28.823 29.460 0.004 0.000 1.148 201 W HN 0.218 nan 8.180 nan 0.000 0.498 202 S N 1.277 117.234 115.700 0.428 0.000 2.383 202 S HA -0.224 4.285 4.470 0.066 0.000 0.229 202 S C 1.839 176.580 174.600 0.236 0.000 1.030 202 S CA 1.827 60.251 58.200 0.374 0.000 1.002 202 S CB -0.590 62.801 63.200 0.319 0.000 0.829 202 S HN 0.291 nan 8.310 nan 0.000 0.467 203 I N 1.497 122.169 120.570 0.170 0.000 2.208 203 I HA -0.177 4.033 4.170 0.066 0.000 0.245 203 I C 2.723 178.932 176.117 0.154 0.000 1.097 203 I CA 1.224 62.617 61.300 0.157 0.000 1.363 203 I CB -0.924 37.166 38.000 0.150 0.000 1.051 203 I HN 0.380 nan 8.210 nan 0.000 0.413 204 G N 0.475 109.288 108.800 0.023 0.000 2.440 204 G HA2 -0.193 3.806 3.960 0.066 0.000 0.218 204 G HA3 -0.193 3.806 3.960 0.066 0.000 0.218 204 G C 1.701 176.578 174.900 -0.039 0.000 1.154 204 G CA 0.994 46.054 45.100 -0.066 0.000 0.767 204 G HN 0.256 nan 8.290 nan 0.000 0.552 205 V N 1.102 120.974 119.914 -0.070 0.000 2.307 205 V HA -0.138 4.022 4.120 0.066 0.000 0.245 205 V C 2.786 179.006 176.094 0.210 0.000 1.045 205 V CA 1.550 63.850 62.300 -0.001 0.000 1.024 205 V CB -0.418 31.440 31.823 0.058 0.000 0.651 205 V HN 0.389 nan 8.190 nan 0.000 0.449 206 I N 0.141 120.892 120.570 0.302 0.000 2.208 206 I HA -0.266 3.943 4.170 0.066 0.000 0.245 206 I C 2.554 178.829 176.117 0.264 0.000 1.097 206 I CA 1.962 63.444 61.300 0.304 0.000 1.363 206 I CB -0.681 37.446 38.000 0.212 0.000 1.051 206 I HN 0.332 nan 8.210 nan 0.000 0.413 207 T N -0.185 114.537 114.554 0.280 0.000 2.746 207 T HA -0.262 4.128 4.350 0.066 0.000 0.267 207 T C 1.778 176.677 174.700 0.331 0.000 1.039 207 T CA 1.551 63.846 62.100 0.325 0.000 1.142 207 T CB -0.503 68.625 68.868 0.433 0.000 0.866 207 T HN 0.325 nan 8.240 nan 0.000 0.444 208 Y N 1.613 122.028 120.300 0.191 0.000 2.128 208 Y HA -0.146 4.444 4.550 0.067 0.000 0.284 208 Y C 2.056 178.079 175.900 0.206 0.000 1.154 208 Y CA 0.978 59.229 58.100 0.251 0.000 1.149 208 Y CB -0.520 37.981 38.460 0.069 0.000 0.976 208 Y HN 0.183 nan 8.280 nan 0.000 0.505 209 I N -0.554 120.254 120.570 0.398 0.000 2.226 209 I HA -0.345 3.865 4.170 0.066 0.000 0.245 209 I C 2.340 178.523 176.117 0.110 0.000 1.100 209 I CA 1.309 62.751 61.300 0.237 0.000 1.374 209 I CB -0.495 37.645 38.000 0.233 0.000 1.057 209 I HN 0.240 nan 8.210 nan 0.000 0.413 210 L N 0.134 121.439 121.223 0.137 0.000 2.042 210 L HA -0.242 4.138 4.340 0.066 0.000 0.210 210 L C 2.460 179.366 176.870 0.061 0.000 1.076 210 L CA 1.456 56.358 54.840 0.102 0.000 0.749 210 L CB -0.449 41.703 42.059 0.155 0.000 0.893 210 L HN 0.288 nan 8.230 nan 0.000 0.432 211 L N -1.198 120.054 121.223 0.050 0.000 2.179 211 L HA -0.089 4.291 4.340 0.066 0.000 0.208 211 L C 2.494 179.193 176.870 -0.285 0.000 1.096 211 L CA 1.289 56.101 54.840 -0.048 0.000 0.779 211 L CB -0.225 41.853 42.059 0.033 0.000 0.922 211 L HN 0.376 nan 8.230 nan 0.000 0.443 212 S N -2.057 113.415 115.700 -0.380 0.000 2.575 212 S HA 0.221 4.731 4.470 0.066 0.000 0.230 212 S C 1.538 175.877 174.600 -0.436 0.000 1.062 212 S CA 0.470 58.316 58.200 -0.591 0.000 0.913 212 S CB 1.016 63.679 63.200 -0.895 0.000 0.837 212 S HN 0.385 nan 8.310 nan 0.000 0.487 213 G N 1.185 109.835 108.800 -0.251 0.000 2.159 213 G HA2 -0.016 3.983 3.960 0.066 0.000 0.256 213 G HA3 -0.016 3.983 3.960 0.066 0.000 0.256 213 G C 0.168 174.947 174.900 -0.202 0.000 0.977 213 G CA 0.130 45.101 45.100 -0.214 0.000 0.652 213 G HN 1.427 nan 8.290 nan 0.000 0.531 214 A N -0.640 122.093 122.820 -0.146 0.000 2.374 214 A HA 0.875 5.235 4.320 0.066 0.000 0.317 214 A C 0.160 177.868 177.584 0.207 0.000 1.094 214 A CA 0.544 52.577 52.037 -0.007 0.000 0.765 214 A CB 1.744 20.727 19.000 -0.028 0.000 1.268 214 A HN 1.314 nan 8.150 nan 0.000 0.438 215 S N 1.730 117.485 115.700 0.091 0.000 2.457 215 S HA 0.503 5.013 4.470 0.066 0.000 0.289 215 S C -1.297 173.156 174.600 -0.246 0.000 1.163 215 S CA -1.550 56.619 58.200 -0.052 0.000 1.078 215 S CB 0.795 63.952 63.200 -0.071 0.000 0.987 215 S HN 0.550 nan 8.310 nan 0.000 0.482 216 P HA 0.033 nan 4.420 nan 0.000 0.222 216 P C 0.390 177.158 177.300 -0.887 0.000 1.153 216 P CA 1.020 63.401 63.100 -1.198 0.000 0.798 216 P CB 0.037 30.486 31.700 -2.085 0.000 0.796 217 F N -1.488 118.314 119.950 -0.247 0.000 2.682 217 F HA 0.258 4.826 4.527 0.069 0.000 0.308 217 F C 1.062 176.819 175.800 -0.072 0.000 1.093 217 F CA -0.785 57.148 58.000 -0.112 0.000 1.244 217 F CB -0.446 38.511 39.000 -0.071 0.000 1.052 217 F HN -0.227 nan 8.300 nan 0.000 0.573 218 L N 1.562 122.808 121.223 0.038 0.000 2.534 218 L HA 0.430 4.810 4.340 0.066 0.000 0.271 218 L C 0.565 177.465 176.870 0.050 0.000 1.178 218 L CA 0.247 55.108 54.840 0.036 0.000 0.907 218 L CB -0.211 41.853 42.059 0.009 0.000 1.164 218 L HN 0.156 nan 8.230 nan 0.000 0.482 219 G N 2.936 111.768 108.800 0.054 0.000 2.753 219 G HA2 0.251 4.251 3.960 0.066 0.000 0.285 219 G HA3 0.251 4.251 3.960 0.066 0.000 0.285 219 G C 0.008 174.933 174.900 0.042 0.000 1.344 219 G CA -0.308 44.821 45.100 0.049 0.000 1.050 219 G HN 0.601 nan 8.290 nan 0.000 0.532 220 D N -0.688 119.735 120.400 0.038 0.000 2.347 220 D HA 0.108 4.788 4.640 0.066 0.000 0.215 220 D C 1.387 177.706 176.300 0.032 0.000 0.976 220 D CA 1.160 55.181 54.000 0.035 0.000 0.884 220 D CB 0.292 41.111 40.800 0.032 0.000 0.915 220 D HN 0.485 nan 8.370 nan 0.000 0.526 221 T N -4.024 110.548 114.554 0.030 0.000 2.883 221 T HA 0.364 4.753 4.350 0.066 0.000 0.296 221 T C 0.840 175.552 174.700 0.020 0.000 1.117 221 T CA -0.854 61.261 62.100 0.025 0.000 1.006 221 T CB 2.330 71.213 68.868 0.025 0.000 1.191 221 T HN -0.323 nan 8.240 nan 0.000 0.508 222 K N 0.378 120.784 120.400 0.009 0.000 2.103 222 K HA -0.160 4.200 4.320 0.066 0.000 0.207 222 K C 2.597 179.189 176.600 -0.013 0.000 1.048 222 K CA 1.814 58.096 56.287 -0.009 0.000 0.930 222 K CB -0.093 32.382 32.500 -0.042 0.000 0.716 222 K HN 0.717 nan 8.250 nan 0.000 0.444 223 Q N 1.134 120.932 119.800 -0.003 0.000 2.124 223 Q HA -0.198 4.181 4.340 0.066 0.000 0.202 223 Q C 1.432 177.442 176.000 0.016 0.000 0.977 223 Q CA 1.567 57.373 55.803 0.005 0.000 0.850 223 Q CB -0.312 28.441 28.738 0.025 0.000 0.901 223 Q HN 0.433 nan 8.270 nan 0.000 0.429 224 E N 0.815 121.029 120.200 0.024 0.000 2.077 224 E HA -0.106 4.283 4.350 0.066 0.000 0.193 224 E C 2.062 178.687 176.600 0.042 0.000 0.989 224 E CA 1.677 58.098 56.400 0.034 0.000 0.800 224 E CB -0.072 29.650 29.700 0.037 0.000 0.746 224 E HN 0.439 nan 8.360 nan 0.000 0.452 225 T N 1.771 116.348 114.554 0.038 0.000 2.652 225 T HA -0.147 4.243 4.350 0.066 0.000 0.267 225 T C 1.990 176.701 174.700 0.019 0.000 1.039 225 T CA 0.989 63.118 62.100 0.049 0.000 1.153 225 T CB -0.261 68.630 68.868 0.038 0.000 0.863 225 T HN 0.081 nan 8.240 nan 0.000 0.428 226 L N 0.750 121.971 121.223 -0.003 0.000 2.083 226 L HA -0.071 4.309 4.340 0.066 0.000 0.209 226 L C 3.043 179.886 176.870 -0.044 0.000 1.083 226 L CA 1.154 55.975 54.840 -0.033 0.000 0.752 226 L CB -0.696 41.362 42.059 -0.002 0.000 0.899 226 L HN 0.241 nan 8.230 nan 0.000 0.433 227 A N 0.202 123.019 122.820 -0.005 0.000 1.933 227 A HA -0.195 4.165 4.320 0.066 0.000 0.218 227 A C 2.072 179.664 177.584 0.013 0.000 1.175 227 A CA 1.780 53.819 52.037 0.004 0.000 0.628 227 A CB -0.495 18.519 19.000 0.024 0.000 0.814 227 A HN 0.420 nan 8.150 nan 0.000 0.444 228 N N 0.166 118.895 118.700 0.048 0.000 2.142 228 N HA -0.106 4.674 4.740 0.066 0.000 0.186 228 N C 1.723 177.272 175.510 0.065 0.000 1.023 228 N CA 1.508 54.639 53.050 0.135 0.000 0.852 228 N CB -0.602 38.031 38.487 0.243 0.000 0.998 228 N HN 0.248 nan 8.380 nan 0.000 0.424 229 V N 0.601 120.402 119.914 -0.188 0.000 2.287 229 V HA -0.201 3.959 4.120 0.066 0.000 0.248 229 V C 2.492 178.361 176.094 -0.375 0.000 1.053 229 V CA 1.862 63.802 62.300 -0.600 0.000 1.027 229 V CB -0.745 30.750 31.823 -0.547 0.000 0.646 229 V HN 0.338 nan 8.190 nan 0.000 0.447 230 S N -0.413 115.146 115.700 -0.236 0.000 2.399 230 S HA -0.099 4.411 4.470 0.066 0.000 0.231 230 S C 1.847 176.402 174.600 -0.074 0.000 1.022 230 S CA 1.359 59.450 58.200 -0.181 0.000 0.983 230 S CB -0.236 62.891 63.200 -0.122 0.000 0.803 230 S HN 0.624 nan 8.310 nan 0.000 0.480 231 A N 0.054 122.870 122.820 -0.006 0.000 2.251 231 A HA 0.456 4.815 4.320 0.066 0.000 0.209 231 A C 0.978 178.644 177.584 0.135 0.000 1.187 231 A CA 0.474 52.543 52.037 0.054 0.000 0.823 231 A CB -0.258 18.778 19.000 0.060 0.000 0.846 231 A HN 0.885 nan 8.150 nan 0.000 0.486 232 V N 0.704 120.743 119.914 0.209 0.000 5.616 232 V HA -0.209 3.951 4.120 0.066 0.000 0.301 232 V C 0.299 176.694 176.094 0.502 0.000 0.564 232 V CA 1.025 63.612 62.300 0.478 0.000 0.653 232 V CB -2.404 29.673 31.823 0.423 0.000 0.372 232 V HN 0.837 nan 8.190 nan 0.000 1.029 233 N N 1.823 120.818 118.700 0.491 0.000 2.868 233 N HA 0.366 5.145 4.740 0.066 0.000 0.252 233 N C -0.539 175.124 175.510 0.254 0.000 1.130 233 N CA -0.055 53.163 53.050 0.280 0.000 1.026 233 N CB 0.522 39.130 38.487 0.201 0.000 1.335 233 N HN 0.837 nan 8.380 nan 0.000 0.516 234 Y N 0.073 120.306 120.300 -0.112 0.000 2.615 234 Y HA 0.599 5.189 4.550 0.067 0.000 0.341 234 Y C -1.280 174.412 175.900 -0.347 0.000 1.089 234 Y CA -1.160 56.679 58.100 -0.435 0.000 1.049 234 Y CB 0.892 38.729 38.460 -1.037 0.000 1.296 234 Y HN 0.288 nan 8.280 nan 0.000 0.470 235 E N 1.113 121.012 120.200 -0.501 0.000 2.430 235 E HA 0.432 4.821 4.350 0.066 0.000 0.279 235 E C -2.097 174.314 176.600 -0.316 0.000 1.003 235 E CA -0.981 55.089 56.400 -0.551 0.000 0.801 235 E CB 1.911 31.447 29.700 -0.273 0.000 1.313 235 E HN 0.459 nan 8.360 nan 0.000 0.459 236 F N 1.823 121.684 119.950 -0.148 0.000 2.423 236 F HA 0.203 4.770 4.527 0.066 0.000 0.356 236 F C 0.491 176.281 175.800 -0.017 0.000 1.170 236 F CA -0.489 57.332 58.000 -0.298 0.000 1.163 236 F CB 0.556 39.193 39.000 -0.606 0.000 1.318 236 F HN 0.187 nan 8.300 nan 0.000 0.569 237 E N 2.941 123.358 120.200 0.361 0.000 2.417 237 E HA -0.051 4.339 4.350 0.066 0.000 0.261 237 E C 0.717 177.443 176.600 0.211 0.000 1.000 237 E CA 0.169 56.685 56.400 0.194 0.000 0.919 237 E CB 0.554 30.265 29.700 0.019 0.000 0.955 237 E HN 0.544 nan 8.360 nan 0.000 0.455 238 D N 2.675 123.127 120.400 0.086 0.000 2.133 238 D HA -0.223 4.456 4.640 0.066 0.000 0.195 238 D C 1.503 177.818 176.300 0.026 0.000 0.997 238 D CA 1.237 55.279 54.000 0.070 0.000 0.840 238 D CB 0.128 40.940 40.800 0.020 0.000 0.947 238 D HN 0.635 nan 8.370 nan 0.000 0.452 239 E N -0.911 119.228 120.200 -0.103 0.000 2.160 239 E HA -0.206 4.183 4.350 0.066 0.000 0.195 239 E C 1.254 177.841 176.600 -0.021 0.000 0.991 239 E CA 0.958 57.268 56.400 -0.150 0.000 0.810 239 E CB 0.078 29.578 29.700 -0.335 0.000 0.742 239 E HN 0.335 nan 8.360 nan 0.000 0.466 240 Y N -2.014 118.289 120.300 0.005 0.000 2.524 240 Y HA 0.140 4.730 4.550 0.066 0.000 0.270 240 Y C 1.088 176.765 175.900 -0.371 0.000 1.094 240 Y CA 0.105 58.093 58.100 -0.186 0.000 1.276 240 Y CB 0.130 38.445 38.460 -0.241 0.000 1.130 240 Y HN 0.031 nan 8.280 nan 0.000 0.536 241 F N -0.646 119.364 119.950 0.101 0.000 2.682 241 F HA 0.120 4.686 4.527 0.066 0.000 0.308 241 F C 2.166 177.953 175.800 -0.023 0.000 1.093 241 F CA 0.198 58.206 58.000 0.012 0.000 1.244 241 F CB -0.076 38.924 39.000 -0.001 0.000 1.052 241 F HN -0.069 nan 8.300 nan 0.000 0.573 242 S N -0.170 115.597 115.700 0.112 0.000 2.419 242 S HA -0.173 4.337 4.470 0.066 0.000 0.235 242 S C 1.301 175.920 174.600 0.033 0.000 1.019 242 S CA 1.386 59.621 58.200 0.058 0.000 0.982 242 S CB -0.308 62.911 63.200 0.033 0.000 0.789 242 S HN 0.353 nan 8.310 nan 0.000 0.490 243 N N 1.218 119.932 118.700 0.024 0.000 2.238 243 N HA 0.179 4.959 4.740 0.066 0.000 0.222 243 N C -0.762 174.759 175.510 0.017 0.000 1.133 243 N CA 0.121 53.180 53.050 0.014 0.000 0.854 243 N CB 0.842 39.333 38.487 0.006 0.000 1.041 243 N HN 0.340 nan 8.380 nan 0.000 0.510 244 T N 0.997 115.570 114.554 0.031 0.000 2.845 244 T HA 0.186 4.576 4.350 0.066 0.000 0.288 244 T C 0.752 175.444 174.700 -0.014 0.000 0.980 244 T CA -0.460 61.661 62.100 0.035 0.000 1.071 244 T CB 1.262 70.204 68.868 0.124 0.000 0.941 244 T HN 0.183 nan 8.240 nan 0.000 0.487 245 S N 2.066 117.751 115.700 -0.025 0.000 2.579 245 S HA 0.335 4.845 4.470 0.066 0.000 0.275 245 S C 1.668 176.176 174.600 -0.154 0.000 1.345 245 S CA -0.367 57.802 58.200 -0.052 0.000 1.031 245 S CB 0.711 63.918 63.200 0.012 0.000 0.892 245 S HN 0.791 nan 8.310 nan 0.000 0.529 246 A N 1.546 124.291 122.820 -0.126 0.000 1.972 246 A HA 0.001 4.361 4.320 0.066 0.000 0.219 246 A C 1.955 179.427 177.584 -0.187 0.000 1.169 246 A CA 1.099 53.035 52.037 -0.169 0.000 0.635 246 A CB -0.795 18.143 19.000 -0.102 0.000 0.810 246 A HN 0.812 nan 8.150 nan 0.000 0.446 247 L N -0.426 120.716 121.223 -0.136 0.000 2.141 247 L HA -0.005 4.375 4.340 0.066 0.000 0.209 247 L C 2.699 179.329 176.870 -0.401 0.000 1.094 247 L CA 1.743 56.530 54.840 -0.089 0.000 0.763 247 L CB -0.853 41.254 42.059 0.079 0.000 0.908 247 L HN 0.361 nan 8.230 nan 0.000 0.437 248 A N -0.653 121.656 122.820 -0.851 0.000 1.877 248 A HA -0.247 4.113 4.320 0.066 0.000 0.216 248 A C 2.332 179.452 177.584 -0.773 0.000 1.186 248 A CA 1.957 53.089 52.037 -1.508 0.000 0.620 248 A CB -0.437 17.913 19.000 -1.082 0.000 0.822 248 A HN 0.456 nan 8.150 nan 0.000 0.443 249 K N -0.409 119.633 120.400 -0.598 0.000 2.057 249 K HA -0.155 4.205 4.320 0.066 0.000 0.207 249 K C 1.902 178.316 176.600 -0.310 0.000 1.049 249 K CA 1.229 57.086 56.287 -0.716 0.000 0.931 249 K CB -0.228 31.606 32.500 -1.111 0.000 0.714 249 K HN 0.599 nan 8.250 nan 0.000 0.440 250 D N 0.668 120.958 120.400 -0.184 0.000 2.116 250 D HA -0.220 4.459 4.640 0.066 0.000 0.193 250 D C 1.806 178.147 176.300 0.068 0.000 0.998 250 D CA 1.182 55.195 54.000 0.022 0.000 0.836 250 D CB -0.047 40.827 40.800 0.123 0.000 0.951 250 D HN 0.111 nan 8.370 nan 0.000 0.449 251 F N 1.336 121.135 119.950 -0.252 0.000 2.065 251 F HA -0.207 4.360 4.527 0.067 0.000 0.298 251 F C 2.409 178.097 175.800 -0.186 0.000 1.112 251 F CA 1.545 59.262 58.000 -0.472 0.000 1.212 251 F CB -0.355 38.297 39.000 -0.579 0.000 0.975 251 F HN -0.056 nan 8.300 nan 0.000 0.476 252 I N 0.007 120.614 120.570 0.063 0.000 2.226 252 I HA -0.289 3.921 4.170 0.066 0.000 0.245 252 I C 2.475 178.614 176.117 0.036 0.000 1.100 252 I CA 1.368 62.720 61.300 0.087 0.000 1.374 252 I CB -0.498 37.687 38.000 0.307 0.000 1.057 252 I HN 0.068 nan 8.210 nan 0.000 0.413 253 R N 0.439 121.040 120.500 0.168 0.000 2.193 253 R HA -0.081 4.299 4.340 0.066 0.000 0.229 253 R C 2.125 178.467 176.300 0.070 0.000 1.110 253 R CA 0.891 57.108 56.100 0.194 0.000 0.988 253 R CB -0.152 30.288 30.300 0.234 0.000 0.871 253 R HN 0.378 nan 8.270 nan 0.000 0.458 254 R N -0.077 120.416 120.500 -0.012 0.000 2.297 254 R HA 0.078 4.458 4.340 0.066 0.000 0.197 254 R C 1.656 177.904 176.300 -0.087 0.000 0.943 254 R CA 0.445 56.526 56.100 -0.030 0.000 1.038 254 R CB 0.224 30.513 30.300 -0.019 0.000 0.957 254 R HN 0.213 nan 8.270 nan 0.000 0.484 255 L N 0.016 121.136 121.223 -0.172 0.000 2.316 255 L HA 0.117 4.497 4.340 0.066 0.000 0.207 255 L C 0.911 177.672 176.870 -0.181 0.000 1.070 255 L CA 0.281 55.017 54.840 -0.174 0.000 0.820 255 L CB 0.181 42.078 42.059 -0.271 0.000 0.992 255 L HN 0.066 nan 8.230 nan 0.000 0.466 256 L N 1.865 122.895 121.223 -0.322 0.000 2.480 256 L HA 0.192 4.572 4.340 0.066 0.000 0.243 256 L C -0.865 175.989 176.870 -0.027 0.000 1.315 256 L CA -0.239 54.225 54.840 -0.626 0.000 1.231 256 L CB -0.164 41.351 42.059 -0.906 0.000 1.444 256 L HN -0.063 nan 8.230 nan 0.000 0.409 257 V N 0.948 121.011 119.914 0.247 0.000 2.487 257 V HA 0.134 4.294 4.120 0.066 0.000 0.298 257 V C 1.012 177.348 176.094 0.403 0.000 1.028 257 V CA -0.742 61.735 62.300 0.295 0.000 0.860 257 V CB 2.206 34.129 31.823 0.167 0.000 0.991 257 V HN 0.458 nan 8.190 nan 0.000 0.427 258 K N 2.472 123.052 120.400 0.299 0.000 2.026 258 K HA -0.134 4.225 4.320 0.066 0.000 0.208 258 K C 0.868 177.501 176.600 0.055 0.000 1.048 258 K CA 1.447 57.814 56.287 0.133 0.000 0.929 258 K CB 0.096 32.640 32.500 0.073 0.000 0.713 258 K HN 0.764 nan 8.250 nan 0.000 0.439 259 D N 0.418 120.860 120.400 0.072 0.000 2.358 259 D HA 0.032 4.711 4.640 0.066 0.000 0.258 259 D C -1.935 174.399 176.300 0.057 0.000 1.223 259 D CA -2.168 51.858 54.000 0.043 0.000 0.886 259 D CB 1.496 42.322 40.800 0.043 0.000 1.120 259 D HN 0.022 nan 8.370 nan 0.000 0.482 260 P HA -0.094 nan 4.420 nan 0.000 0.220 260 P C 0.813 178.145 177.300 0.054 0.000 1.148 260 P CA 1.101 64.231 63.100 0.050 0.000 0.803 260 P CB 0.263 31.977 31.700 0.023 0.000 0.782 261 K N -0.187 120.238 120.400 0.042 0.000 2.288 261 K HA -0.035 4.325 4.320 0.066 0.000 0.201 261 K C 1.589 178.218 176.600 0.047 0.000 1.048 261 K CA 0.942 57.253 56.287 0.040 0.000 0.956 261 K CB -0.072 32.446 32.500 0.030 0.000 0.746 261 K HN 0.207 nan 8.250 nan 0.000 0.461 262 K N 0.364 120.797 120.400 0.055 0.000 2.358 262 K HA 0.075 4.435 4.320 0.066 0.000 0.197 262 K C 0.544 177.184 176.600 0.067 0.000 1.025 262 K CA -0.211 56.111 56.287 0.058 0.000 1.104 262 K CB 0.539 33.075 32.500 0.059 0.000 0.855 262 K HN -0.008 nan 8.250 nan 0.000 0.531 263 R N 1.394 121.941 120.500 0.078 0.000 2.539 263 R HA 0.183 4.563 4.340 0.066 0.000 0.275 263 R C 0.005 176.341 176.300 0.060 0.000 1.077 263 R CA -0.169 55.980 56.100 0.081 0.000 1.097 263 R CB 0.546 30.918 30.300 0.121 0.000 1.018 263 R HN -0.020 nan 8.270 nan 0.000 0.483 264 M N 2.820 122.437 119.600 0.028 0.000 2.251 264 M HA -0.014 4.506 4.480 0.066 0.000 0.343 264 M C 0.722 177.056 176.300 0.057 0.000 1.245 264 M CA 0.581 55.895 55.300 0.025 0.000 1.061 264 M CB 0.704 33.277 32.600 -0.046 0.000 1.723 264 M HN 0.750 nan 8.290 nan 0.000 0.449 265 T N -0.557 114.047 114.554 0.083 0.000 2.788 265 T HA 0.224 4.613 4.350 0.066 0.000 0.280 265 T C 0.970 175.758 174.700 0.147 0.000 0.984 265 T CA -0.894 61.280 62.100 0.123 0.000 0.972 265 T CB 0.993 69.935 68.868 0.123 0.000 1.039 265 T HN 0.595 nan 8.240 nan 0.000 0.530 266 I N 0.872 121.570 120.570 0.214 0.000 2.226 266 I HA -0.119 4.091 4.170 0.066 0.000 0.245 266 I C 2.692 178.929 176.117 0.199 0.000 1.100 266 I CA 1.560 62.987 61.300 0.212 0.000 1.374 266 I CB -0.705 37.440 38.000 0.243 0.000 1.057 266 I HN 0.736 nan 8.210 nan 0.000 0.413 267 Q N -0.156 119.774 119.800 0.217 0.000 2.119 267 Q HA -0.210 4.170 4.340 0.066 0.000 0.201 267 Q C 1.826 177.893 176.000 0.113 0.000 0.972 267 Q CA 1.677 57.572 55.803 0.154 0.000 0.847 267 Q CB -0.224 28.624 28.738 0.182 0.000 0.903 267 Q HN 0.511 nan 8.270 nan 0.000 0.433 268 D N 0.119 120.591 120.400 0.121 0.000 2.123 268 D HA -0.111 4.568 4.640 0.066 0.000 0.196 268 D C 1.985 178.383 176.300 0.163 0.000 0.992 268 D CA 1.189 55.262 54.000 0.120 0.000 0.833 268 D CB -0.148 40.712 40.800 0.100 0.000 0.954 268 D HN 0.058 nan 8.370 nan 0.000 0.455 269 S N 0.265 116.058 115.700 0.155 0.000 2.382 269 S HA -0.064 4.446 4.470 0.066 0.000 0.228 269 S C 2.138 176.935 174.600 0.328 0.000 1.027 269 S CA 0.471 58.818 58.200 0.244 0.000 0.991 269 S CB -0.138 63.179 63.200 0.195 0.000 0.823 269 S HN 0.251 nan 8.310 nan 0.000 0.469 270 L N 0.953 122.280 121.223 0.173 0.000 2.376 270 L HA -0.005 4.374 4.340 0.066 0.000 0.219 270 L C 2.230 179.157 176.870 0.094 0.000 1.133 270 L CA 0.697 55.589 54.840 0.087 0.000 0.816 270 L CB -0.208 41.815 42.059 -0.060 0.000 0.933 270 L HN 0.215 nan 8.230 nan 0.000 0.449 271 Q N -1.690 118.188 119.800 0.130 0.000 2.384 271 Q HA 0.063 4.443 4.340 0.066 0.000 0.207 271 Q C 0.586 176.684 176.000 0.163 0.000 0.904 271 Q CA 0.141 56.010 55.803 0.110 0.000 0.933 271 Q CB -0.037 28.748 28.738 0.079 0.000 1.077 271 Q HN 0.410 nan 8.270 nan 0.000 0.522 272 H N 2.549 121.724 119.070 0.174 0.000 3.001 272 H HA -0.018 4.578 4.556 0.066 0.000 0.334 272 H C -1.641 173.817 175.328 0.216 0.000 1.034 272 H CA -1.010 55.180 56.048 0.236 0.000 1.420 272 H CB 1.272 31.294 29.762 0.432 0.000 1.405 272 H HN -0.147 nan 8.280 nan 0.000 0.593 273 P HA -0.162 nan 4.420 nan 0.000 0.220 273 P C 1.210 178.667 177.300 0.262 0.000 1.144 273 P CA 1.094 64.218 63.100 0.039 0.000 0.800 273 P CB -0.132 31.523 31.700 -0.076 0.000 0.772 274 W N -0.309 121.204 121.300 0.355 0.000 2.467 274 W HA -0.049 4.650 4.660 0.065 0.000 0.275 274 W C 1.548 178.094 176.519 0.044 0.000 1.239 274 W CA 1.112 58.574 57.345 0.196 0.000 1.266 274 W CB -0.244 29.320 29.460 0.174 0.000 1.112 274 W HN -0.180 nan 8.180 nan 0.000 0.576 275 I N -0.083 120.564 120.570 0.128 0.000 3.039 275 I HA 0.009 4.219 4.170 0.066 0.000 0.270 275 I C 0.993 177.083 176.117 -0.046 0.000 1.150 275 I CA 0.318 61.556 61.300 -0.102 0.000 1.448 275 I CB -1.457 36.545 38.000 0.002 0.000 1.197 275 I HN -0.297 nan 8.210 nan 0.000 0.450 276 K N 4.211 124.638 120.400 0.044 0.000 2.472 276 K HA 0.058 4.418 4.320 0.066 0.000 0.280 276 K C -1.871 174.720 176.600 -0.015 0.000 1.028 276 K CA -0.964 55.332 56.287 0.016 0.000 1.045 276 K CB 0.402 32.925 32.500 0.038 0.000 0.902 276 K HN 0.028 nan 8.250 nan 0.000 0.478 293 F N 0.000 119.854 119.950 -0.161 0.000 2.286 293 F HA 0.000 4.564 4.527 0.061 0.000 0.279 293 F CA 0.000 57.940 58.000 -0.100 0.000 1.383 293 F CB 0.000 38.947 39.000 -0.089 0.000 1.145 293 F HN 0.000 nan 8.300 nan 0.000 0.574