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 3c78_1_X DATA FIRST_RESID 1 DATA SEQUENCE AcTKNAIAQT GFNKDKYFNG DVWYVTDYLD LEPDDVPKRY cAALAAGTAS DATA SEQUENCE GKLKEALYHY DPKTQDTFYD VSELQVESLG KYTANFKKVD KNGNVKVAVT DATA SEQUENCE AGNYYTFTVM YADDSSALIH TcLHKGNKDL GDLYAVLNRN KDAAAGDKVK DATA SEQUENCE SAVSAATLEF SKFISTKENN cAYDNDSLKS LLTK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.565 177.584 -0.032 0.000 1.274 1 A CA 0.000 52.019 52.037 -0.031 0.000 0.836 1 A CB 0.000 19.004 19.000 0.006 0.000 0.831 2 c N 1.019 119.600 118.600 -0.031 0.000 2.534 2 c HA 0.650 5.221 4.570 0.001 0.000 0.385 2 c C 1.883 175.998 174.090 0.042 0.000 1.264 2 c CA 0.629 56.962 56.329 0.005 0.000 2.342 2 c CB 0.583 43.109 42.510 0.027 0.000 2.564 2 c HN 1.133 nan 8.230 nan 0.000 0.603 3 T N -2.250 112.335 114.554 0.052 0.000 3.087 3 T HA 0.184 4.535 4.350 0.001 0.000 0.283 3 T C 0.019 174.741 174.700 0.037 0.000 0.956 3 T CA -0.084 62.043 62.100 0.045 0.000 0.894 3 T CB 0.102 68.993 68.868 0.040 0.000 1.160 3 T HN 0.540 nan 8.240 nan 0.000 0.532 4 K N 2.845 123.262 120.400 0.029 0.000 2.244 4 K HA 0.460 4.780 4.320 0.001 0.000 0.260 4 K C -1.062 175.441 176.600 -0.161 0.000 0.951 4 K CA -0.624 55.631 56.287 -0.054 0.000 0.826 4 K CB 1.609 34.075 32.500 -0.057 0.000 1.108 4 K HN 0.086 nan 8.250 nan 0.000 0.433 5 N N 1.952 120.584 118.700 -0.113 0.000 2.767 5 N HA 0.148 4.889 4.740 0.001 0.000 0.238 5 N C -0.929 174.486 175.510 -0.158 0.000 1.083 5 N CA -0.245 52.730 53.050 -0.124 0.000 0.964 5 N CB 0.353 38.808 38.487 -0.053 0.000 1.252 5 N HN 0.600 nan 8.380 nan 0.000 0.512 6 A N 3.707 126.346 122.820 -0.302 0.000 2.462 6 A HA 0.321 4.641 4.320 0.001 0.000 0.243 6 A C 0.212 177.734 177.584 -0.104 0.000 1.076 6 A CA -0.255 51.659 52.037 -0.206 0.000 0.773 6 A CB 0.139 18.955 19.000 -0.307 0.000 1.010 6 A HN 0.588 nan 8.150 nan 0.000 0.493 7 I N 1.933 122.472 120.570 -0.051 0.000 2.331 7 I HA 0.356 4.526 4.170 0.001 0.000 0.292 7 I C 1.032 177.122 176.117 -0.045 0.000 0.998 7 I CA -0.274 61.002 61.300 -0.039 0.000 1.267 7 I CB 0.522 38.512 38.000 -0.017 0.000 1.386 7 I HN 0.739 nan 8.210 nan 0.000 0.476 8 A N 6.234 129.014 122.820 -0.065 0.000 2.425 8 A HA 0.114 4.435 4.320 0.001 0.000 0.242 8 A C 0.509 178.069 177.584 -0.041 0.000 1.077 8 A CA -0.283 51.691 52.037 -0.105 0.000 0.781 8 A CB 0.130 19.048 19.000 -0.137 0.000 1.020 8 A HN 0.790 nan 8.150 nan 0.000 0.494 9 Q N 0.860 120.634 119.800 -0.043 0.000 2.283 9 Q HA 0.051 4.392 4.340 0.001 0.000 0.301 9 Q C -0.348 175.715 176.000 0.105 0.000 1.063 9 Q CA 0.389 56.230 55.803 0.064 0.000 0.952 9 Q CB 0.197 29.005 28.738 0.117 0.000 1.166 9 Q HN 0.714 nan 8.270 nan 0.000 0.381 10 T N 3.546 118.157 114.554 0.095 0.000 2.867 10 T HA 0.226 4.577 4.350 0.001 0.000 0.297 10 T C 0.881 175.653 174.700 0.121 0.000 0.989 10 T CA 0.828 62.983 62.100 0.092 0.000 1.159 10 T CB 0.312 69.222 68.868 0.070 0.000 0.928 10 T HN 0.944 nan 8.240 nan 0.000 0.538 11 G N 3.102 111.976 108.800 0.124 0.000 2.160 11 G HA2 -0.261 3.700 3.960 0.001 0.000 0.251 11 G HA3 -0.261 3.700 3.960 0.001 0.000 0.251 11 G C 0.085 175.079 174.900 0.157 0.000 1.008 11 G CA -0.246 44.924 45.100 0.117 0.000 0.724 11 G HN 0.786 nan 8.290 nan 0.000 0.514 12 F N 1.431 121.408 119.950 0.045 0.000 2.623 12 F HA 0.316 4.844 4.527 0.002 0.000 0.386 12 F C 0.490 176.341 175.800 0.085 0.000 1.068 12 F CA -0.556 57.473 58.000 0.048 0.000 1.265 12 F CB 0.555 39.583 39.000 0.046 0.000 1.026 12 F HN 0.137 nan 8.300 nan 0.000 0.568 13 N N 6.227 124.570 118.700 -0.594 0.000 2.589 13 N HA 0.066 4.806 4.740 0.001 0.000 0.232 13 N C 0.746 175.781 175.510 -0.791 0.000 1.015 13 N CA -0.262 52.502 53.050 -0.477 0.000 0.931 13 N CB 0.692 39.067 38.487 -0.187 0.000 1.150 13 N HN 0.830 nan 8.380 nan 0.000 0.512 14 K N 2.008 122.037 120.400 -0.618 0.000 2.097 14 K HA -0.064 4.256 4.320 0.001 0.000 0.205 14 K C 0.203 176.897 176.600 0.158 0.000 1.050 14 K CA 1.022 57.188 56.287 -0.202 0.000 0.938 14 K CB 0.179 32.824 32.500 0.241 0.000 0.718 14 K HN 0.148 nan 8.250 nan 0.000 0.442 15 D N 1.382 121.821 120.400 0.064 0.000 2.178 15 D HA -0.069 4.572 4.640 0.001 0.000 0.202 15 D C 1.692 178.049 176.300 0.095 0.000 0.974 15 D CA 1.066 55.131 54.000 0.108 0.000 0.841 15 D CB 0.056 40.889 40.800 0.055 0.000 0.953 15 D HN 0.308 nan 8.370 nan 0.000 0.478 16 K N -0.492 119.932 120.400 0.040 0.000 2.057 16 K HA -0.133 4.188 4.320 0.001 0.000 0.206 16 K C 2.115 178.781 176.600 0.110 0.000 1.050 16 K CA 0.604 56.919 56.287 0.046 0.000 0.935 16 K CB -0.173 32.343 32.500 0.025 0.000 0.715 16 K HN 0.182 nan 8.250 nan 0.000 0.439 17 Y N 0.282 120.598 120.300 0.028 0.000 2.163 17 Y HA -0.123 4.428 4.550 0.002 0.000 0.288 17 Y C 0.685 176.604 175.900 0.032 0.000 1.136 17 Y CA 1.291 59.463 58.100 0.121 0.000 1.147 17 Y CB 0.143 38.639 38.460 0.059 0.000 0.987 17 Y HN -0.135 nan 8.280 nan 0.000 0.509 18 F N 1.948 122.086 119.950 0.313 0.000 2.752 18 F HA 0.162 4.689 4.527 0.001 0.000 0.332 18 F C 0.797 176.629 175.800 0.054 0.000 1.188 18 F CA -0.453 57.654 58.000 0.178 0.000 1.296 18 F CB -0.589 38.520 39.000 0.181 0.000 1.526 18 F HN 0.223 nan 8.300 nan 0.000 0.576 19 N N -0.156 118.598 118.700 0.090 0.000 2.230 19 N HA 0.156 4.897 4.740 0.001 0.000 0.202 19 N C 1.470 176.967 175.510 -0.022 0.000 1.119 19 N CA 0.582 53.644 53.050 0.020 0.000 0.851 19 N CB 0.381 38.844 38.487 -0.041 0.000 0.990 19 N HN 0.432 nan 8.380 nan 0.000 0.497 20 G N -0.305 108.488 108.800 -0.012 0.000 2.176 20 G HA2 -0.287 3.674 3.960 0.001 0.000 0.253 20 G HA3 -0.287 3.674 3.960 0.001 0.000 0.253 20 G C -0.319 174.516 174.900 -0.107 0.000 0.979 20 G CA 0.354 45.434 45.100 -0.035 0.000 0.641 20 G HN 0.616 nan 8.290 nan 0.000 0.530 21 D N -0.443 119.838 120.400 -0.199 0.000 2.432 21 D HA 0.586 5.226 4.640 0.001 0.000 0.258 21 D C 0.695 176.767 176.300 -0.379 0.000 1.146 21 D CA -0.350 53.475 54.000 -0.292 0.000 1.015 21 D CB 1.474 42.055 40.800 -0.365 0.000 1.107 21 D HN 0.178 nan 8.370 nan 0.000 0.529 22 V N 1.384 121.040 119.914 -0.431 0.000 2.567 22 V HA 0.309 4.429 4.120 0.001 0.000 0.289 22 V C -0.518 175.164 176.094 -0.686 0.000 1.049 22 V CA -0.420 61.582 62.300 -0.497 0.000 0.969 22 V CB 1.094 32.591 31.823 -0.543 0.000 0.995 22 V HN 0.460 nan 8.190 nan 0.000 0.471 23 W N 3.234 124.240 121.300 -0.490 0.000 2.532 23 W HA 0.609 5.270 4.660 0.002 0.000 0.321 23 W C -0.850 175.376 176.519 -0.489 0.000 1.037 23 W CA -0.533 56.581 57.345 -0.384 0.000 1.220 23 W CB 1.291 30.620 29.460 -0.218 0.000 1.361 23 W HN 0.460 nan 8.180 nan 0.000 0.468 24 Y N 1.969 122.346 120.300 0.128 0.000 2.342 24 Y HA 0.423 4.974 4.550 0.001 0.000 0.334 24 Y C 0.408 176.382 175.900 0.124 0.000 1.067 24 Y CA -1.164 56.923 58.100 -0.022 0.000 1.128 24 Y CB 0.729 39.074 38.460 -0.192 0.000 1.200 24 Y HN -0.026 nan 8.280 nan 0.000 0.464 25 V N 3.100 123.177 119.914 0.272 0.000 2.470 25 V HA 0.020 4.141 4.120 0.001 0.000 0.276 25 V C 0.894 177.178 176.094 0.317 0.000 1.040 25 V CA 0.606 63.070 62.300 0.274 0.000 1.008 25 V CB 0.646 32.606 31.823 0.228 0.000 0.990 25 V HN 1.085 nan 8.190 nan 0.000 0.477 26 T N 0.322 115.058 114.554 0.304 0.000 3.037 26 T HA 0.211 4.562 4.350 0.001 0.000 0.252 26 T C 0.158 175.037 174.700 0.298 0.000 1.073 26 T CA 0.123 62.392 62.100 0.280 0.000 1.091 26 T CB 0.150 69.160 68.868 0.237 0.000 0.935 26 T HN 0.652 nan 8.240 nan 0.000 0.488 27 D N -0.044 120.572 120.400 0.359 0.000 2.736 27 D HA 0.541 5.182 4.640 0.001 0.000 0.223 27 D C -1.640 174.977 176.300 0.528 0.000 1.231 27 D CA -0.846 53.369 54.000 0.358 0.000 0.818 27 D CB 1.570 42.595 40.800 0.374 0.000 1.587 27 D HN 0.473 nan 8.370 nan 0.000 0.463 28 Y N -0.209 120.281 120.300 0.316 0.000 2.562 28 Y HA 0.807 5.357 4.550 0.001 0.000 0.345 28 Y C -1.995 173.776 175.900 -0.215 0.000 1.045 28 Y CA -1.510 56.676 58.100 0.142 0.000 1.028 28 Y CB 1.265 39.759 38.460 0.056 0.000 1.297 28 Y HN 0.372 nan 8.280 nan 0.000 0.463 29 L N 3.389 124.416 121.223 -0.327 0.000 2.457 29 L HA 0.470 4.811 4.340 0.001 0.000 0.266 29 L C -1.514 175.276 176.870 -0.134 0.000 0.979 29 L CA -0.253 54.261 54.840 -0.544 0.000 0.857 29 L CB 1.227 42.505 42.059 -1.302 0.000 1.213 29 L HN 0.853 nan 8.230 nan 0.000 0.418 30 D N 3.857 124.231 120.400 -0.044 0.000 2.225 30 D HA 0.250 4.890 4.640 0.001 0.000 0.248 30 D C 0.959 177.237 176.300 -0.038 0.000 1.096 30 D CA -0.219 53.760 54.000 -0.035 0.000 0.863 30 D CB 1.726 42.509 40.800 -0.028 0.000 1.156 30 D HN 0.628 nan 8.370 nan 0.000 0.450 31 L N 2.243 123.455 121.223 -0.017 0.000 2.395 31 L HA 0.026 4.367 4.340 0.001 0.000 0.218 31 L C 0.661 177.521 176.870 -0.016 0.000 1.130 31 L CA 0.762 55.605 54.840 0.005 0.000 0.826 31 L CB 0.008 42.097 42.059 0.050 0.000 0.941 31 L HN 0.326 nan 8.230 nan 0.000 0.451 32 E N 1.087 121.266 120.200 -0.034 0.000 2.561 32 E HA 0.130 4.481 4.350 0.001 0.000 0.225 32 E C -1.725 174.851 176.600 -0.039 0.000 1.035 32 E CA -1.565 54.813 56.400 -0.036 0.000 0.904 32 E CB 0.812 30.486 29.700 -0.043 0.000 1.291 32 E HN 0.110 nan 8.360 nan 0.000 0.444 33 P HA -0.101 nan 4.420 nan 0.000 0.234 33 P C 0.172 177.459 177.300 -0.021 0.000 1.167 33 P CA 0.813 63.896 63.100 -0.027 0.000 0.763 33 P CB 0.367 32.047 31.700 -0.034 0.000 0.835 34 D N -0.704 119.680 120.400 -0.026 0.000 2.328 34 D HA -0.026 4.615 4.640 0.001 0.000 0.226 34 D C 1.157 177.433 176.300 -0.039 0.000 1.066 34 D CA 0.413 54.397 54.000 -0.026 0.000 0.861 34 D CB -0.354 40.432 40.800 -0.022 0.000 0.912 34 D HN -0.009 nan 8.370 nan 0.000 0.521 35 D N -0.609 119.759 120.400 -0.053 0.000 2.234 35 D HA -0.029 4.611 4.640 0.001 0.000 0.205 35 D C 0.606 176.841 176.300 -0.108 0.000 0.962 35 D CA 0.607 54.560 54.000 -0.079 0.000 0.855 35 D CB 0.558 41.303 40.800 -0.092 0.000 0.951 35 D HN 0.146 nan 8.370 nan 0.000 0.500 36 V N -3.165 116.684 119.914 -0.107 0.000 3.040 36 V HA 0.655 4.775 4.120 0.001 0.000 0.312 36 V C -2.766 173.282 176.094 -0.077 0.000 1.115 36 V CA -2.328 59.863 62.300 -0.182 0.000 0.998 36 V CB 1.787 33.415 31.823 -0.325 0.000 1.042 36 V HN -0.303 nan 8.190 nan 0.000 0.433 37 P HA 0.308 nan 4.420 nan 0.000 0.271 37 P C 0.174 177.577 177.300 0.171 0.000 1.233 37 P CA -0.224 62.925 63.100 0.083 0.000 0.789 37 P CB 0.535 32.361 31.700 0.211 0.000 0.951 38 K N 0.436 120.923 120.400 0.144 0.000 2.365 38 K HA 0.024 4.345 4.320 0.001 0.000 0.197 38 K C 0.218 176.931 176.600 0.189 0.000 1.042 38 K CA 0.762 57.136 56.287 0.144 0.000 0.987 38 K CB 0.136 32.670 32.500 0.056 0.000 0.779 38 K HN 0.346 nan 8.250 nan 0.000 0.484 39 R N 0.259 120.879 120.500 0.199 0.000 2.358 39 R HA 0.281 4.622 4.340 0.001 0.000 0.309 39 R C -1.519 174.912 176.300 0.218 0.000 1.026 39 R CA -0.452 55.752 56.100 0.172 0.000 0.909 39 R CB 0.898 31.238 30.300 0.067 0.000 1.153 39 R HN -0.043 nan 8.270 nan 0.000 0.515 40 Y N 0.617 120.994 120.300 0.129 0.000 2.588 40 Y HA 0.528 5.079 4.550 0.002 0.000 0.343 40 Y C -0.947 174.966 175.900 0.022 0.000 1.065 40 Y CA -0.636 57.452 58.100 -0.020 0.000 1.038 40 Y CB 1.805 40.157 38.460 -0.179 0.000 1.297 40 Y HN 0.534 nan 8.280 nan 0.000 0.467 41 c N 2.379 120.857 118.600 -0.203 0.000 2.898 41 c HA 1.020 5.591 4.570 0.001 0.000 0.304 41 c C -0.779 173.295 174.090 -0.027 0.000 1.237 41 c CA -0.535 55.812 56.329 0.030 0.000 1.529 41 c CB 1.081 43.638 42.510 0.079 0.000 2.021 41 c HN 0.910 nan 8.230 nan 0.000 0.474 42 A N 1.000 123.912 122.820 0.154 0.000 2.599 42 A HA 0.989 5.309 4.320 0.001 0.000 0.294 42 A C -1.276 176.440 177.584 0.221 0.000 1.055 42 A CA 0.206 52.244 52.037 0.003 0.000 0.683 42 A CB 1.012 19.839 19.000 -0.288 0.000 1.278 42 A HN 2.119 nan 8.150 nan 0.000 0.412 43 A N 0.000 122.924 122.820 0.174 0.000 2.609 43 A HA 0.956 5.277 4.320 0.001 0.000 0.291 43 A C -1.420 176.196 177.584 0.053 0.000 1.096 43 A CA -0.033 52.057 52.037 0.090 0.000 0.684 43 A CB 1.145 20.144 19.000 -0.001 0.000 1.282 43 A HN 2.425 nan 8.150 nan 0.000 0.412 44 L N -2.643 118.582 121.223 0.004 0.000 2.469 44 L HA 1.045 5.386 4.340 0.001 0.000 0.256 44 L C -0.410 176.463 176.870 0.006 0.000 1.006 44 L CA -0.616 54.253 54.840 0.048 0.000 0.832 44 L CB 1.593 43.697 42.059 0.076 0.000 1.421 44 L HN 1.559 nan 8.230 nan 0.000 0.410 45 A N 0.745 123.582 122.820 0.029 0.000 2.365 45 A HA 1.041 5.362 4.320 0.001 0.000 0.318 45 A C -0.650 176.968 177.584 0.057 0.000 1.091 45 A CA -0.032 52.003 52.037 -0.004 0.000 0.763 45 A CB 1.527 20.512 19.000 -0.026 0.000 1.248 45 A HN 1.719 nan 8.150 nan 0.000 0.442 46 A N 0.814 123.671 122.820 0.062 0.000 2.455 46 A HA 0.958 5.278 4.320 0.001 0.000 0.300 46 A C -0.130 177.599 177.584 0.241 0.000 1.040 46 A CA 0.038 52.188 52.037 0.189 0.000 0.697 46 A CB 1.589 20.725 19.000 0.226 0.000 1.265 46 A HN 2.435 nan 8.150 nan 0.000 0.407 47 G N -0.370 108.612 108.800 0.305 0.000 2.506 47 G HA2 0.568 4.529 3.960 0.001 0.000 0.292 47 G HA3 0.568 4.529 3.960 0.001 0.000 0.292 47 G C -1.068 173.902 174.900 0.115 0.000 1.425 47 G CA -0.315 44.912 45.100 0.211 0.000 0.788 47 G HN 0.772 nan 8.290 nan 0.000 0.490 48 T N 0.527 115.121 114.554 0.067 0.000 2.799 48 T HA 0.676 5.027 4.350 0.001 0.000 0.286 48 T C 0.041 174.750 174.700 0.015 0.000 0.973 48 T CA 0.326 62.433 62.100 0.011 0.000 1.035 48 T CB 1.383 70.252 68.868 0.002 0.000 0.932 48 T HN 1.296 nan 8.240 nan 0.000 0.469 49 A N 2.208 125.032 122.820 0.006 0.000 2.357 49 A HA 0.633 4.954 4.320 0.001 0.000 0.295 49 A C 0.581 178.166 177.584 0.002 0.000 1.121 49 A CA -0.768 51.273 52.037 0.007 0.000 0.742 49 A CB 0.618 19.625 19.000 0.011 0.000 1.181 49 A HN 0.837 nan 8.150 nan 0.000 0.454 50 S N 1.294 116.995 115.700 0.002 0.000 3.559 50 S HA -0.128 4.343 4.470 0.001 0.000 0.369 50 S C 1.497 176.096 174.600 -0.002 0.000 0.987 50 S CA 1.841 60.041 58.200 0.000 0.000 1.187 50 S CB -1.446 61.755 63.200 0.001 0.000 0.914 50 S HN 2.793 nan 8.310 nan 0.000 0.480 51 G N -0.536 108.262 108.800 -0.003 0.000 2.184 51 G HA2 -0.317 3.644 3.960 0.001 0.000 0.264 51 G HA3 -0.317 3.644 3.960 0.001 0.000 0.264 51 G C -0.150 174.742 174.900 -0.013 0.000 0.975 51 G CA 0.689 45.786 45.100 -0.006 0.000 0.642 51 G HN 0.564 nan 8.290 nan 0.000 0.536 52 K N 0.044 120.435 120.400 -0.016 0.000 2.206 52 K HA 0.618 4.939 4.320 0.001 0.000 0.264 52 K C -0.229 176.342 176.600 -0.048 0.000 0.967 52 K CA -1.149 55.123 56.287 -0.025 0.000 0.844 52 K CB 2.281 34.773 32.500 -0.013 0.000 1.099 52 K HN 0.175 nan 8.250 nan 0.000 0.441 53 L N 3.468 124.637 121.223 -0.090 0.000 2.360 53 L HA 0.167 4.508 4.340 0.001 0.000 0.276 53 L C -0.396 176.398 176.870 -0.127 0.000 1.121 53 L CA 0.748 55.475 54.840 -0.188 0.000 0.845 53 L CB 0.178 42.041 42.059 -0.325 0.000 1.143 53 L HN 0.332 nan 8.230 nan 0.000 0.452 54 K N 4.666 125.027 120.400 -0.065 0.000 2.435 54 K HA 0.564 4.884 4.320 0.001 0.000 0.251 54 K C -1.200 175.449 176.600 0.081 0.000 0.954 54 K CA -0.671 55.625 56.287 0.014 0.000 0.820 54 K CB 2.250 34.771 32.500 0.036 0.000 1.292 54 K HN 0.538 nan 8.250 nan 0.000 0.436 55 E N 0.555 120.811 120.200 0.093 0.000 2.275 55 E HA 0.537 4.887 4.350 0.001 0.000 0.270 55 E C -1.393 175.296 176.600 0.149 0.000 0.882 55 E CA -0.803 55.670 56.400 0.120 0.000 0.758 55 E CB 2.420 32.174 29.700 0.090 0.000 1.195 55 E HN 0.646 nan 8.360 nan 0.000 0.419 56 A N 3.975 126.878 122.820 0.138 0.000 2.317 56 A HA 0.738 5.059 4.320 0.001 0.000 0.327 56 A C -0.848 176.847 177.584 0.185 0.000 1.178 56 A CA -0.509 51.633 52.037 0.175 0.000 0.817 56 A CB 0.538 19.629 19.000 0.152 0.000 1.189 56 A HN 0.534 nan 8.150 nan 0.000 0.489 57 L N 1.324 122.690 121.223 0.239 0.000 2.341 57 L HA 0.599 4.939 4.340 0.001 0.000 0.267 57 L C -1.022 176.006 176.870 0.264 0.000 1.009 57 L CA -0.831 54.129 54.840 0.200 0.000 0.819 57 L CB 1.964 44.126 42.059 0.172 0.000 1.323 57 L HN 0.788 nan 8.230 nan 0.000 0.425 58 Y N 0.726 120.996 120.300 -0.050 0.000 2.421 58 Y HA 0.540 5.091 4.550 0.001 0.000 0.339 58 Y C -1.194 174.512 175.900 -0.322 0.000 0.996 58 Y CA -0.673 57.245 58.100 -0.304 0.000 1.046 58 Y CB 1.346 39.643 38.460 -0.272 0.000 1.226 58 Y HN 0.515 nan 8.280 nan 0.000 0.445 59 H N 4.788 123.127 119.070 -1.219 0.000 2.572 59 H HA 0.496 5.053 4.556 0.001 0.000 0.359 59 H C -1.937 172.576 175.328 -1.358 0.000 1.134 59 H CA -0.714 54.643 56.048 -1.151 0.000 1.187 59 H CB 1.818 30.731 29.762 -1.415 0.000 1.597 59 H HN 0.610 nan 8.280 nan 0.000 0.524 60 Y N 1.841 121.486 120.300 -1.093 0.000 2.401 60 Y HA 0.220 4.771 4.550 0.001 0.000 0.330 60 Y C -1.520 173.799 175.900 -0.968 0.000 1.071 60 Y CA -1.028 56.548 58.100 -0.873 0.000 1.049 60 Y CB 1.544 39.602 38.460 -0.670 0.000 1.239 60 Y HN 0.634 nan 8.280 nan 0.000 0.437 61 D N 8.528 128.207 120.400 -1.202 0.000 2.347 61 D HA 0.258 4.899 4.640 0.001 0.000 0.235 61 D C -1.995 173.589 176.300 -1.194 0.000 1.149 61 D CA -2.190 51.181 54.000 -1.048 0.000 0.850 61 D CB 2.173 42.690 40.800 -0.471 0.000 1.061 61 D HN 0.391 nan 8.370 nan 0.000 0.487 62 P HA -0.063 nan 4.420 nan 0.000 0.233 62 P C 0.821 177.918 177.300 -0.337 0.000 1.167 62 P CA 0.494 63.179 63.100 -0.692 0.000 0.770 62 P CB 0.743 32.320 31.700 -0.204 0.000 0.837 63 K N -0.317 119.917 120.400 -0.277 0.000 2.190 63 K HA 0.048 4.369 4.320 0.001 0.000 0.202 63 K C 2.127 178.647 176.600 -0.133 0.000 1.045 63 K CA 1.809 58.011 56.287 -0.142 0.000 0.976 63 K CB -1.210 31.240 32.500 -0.084 0.000 0.849 63 K HN 0.222 nan 8.250 nan 0.000 0.468 64 T N -1.149 113.308 114.554 -0.163 0.000 3.067 64 T HA -0.010 4.341 4.350 0.001 0.000 0.261 64 T C 0.770 175.403 174.700 -0.111 0.000 1.110 64 T CA 0.392 62.429 62.100 -0.106 0.000 1.113 64 T CB 0.057 68.882 68.868 -0.072 0.000 0.917 64 T HN 0.269 nan 8.240 nan 0.000 0.499 65 Q N 0.179 119.839 119.800 -0.234 0.000 2.374 65 Q HA -0.181 4.160 4.340 0.001 0.000 0.218 65 Q C -0.421 175.536 176.000 -0.073 0.000 0.691 65 Q CA 0.840 56.541 55.803 -0.169 0.000 1.340 65 Q CB -2.167 26.601 28.738 0.051 0.000 1.498 65 Q HN 0.708 nan 8.270 nan 0.000 0.739 66 D N 0.437 120.775 120.400 -0.104 0.000 2.525 66 D HA 0.199 4.840 4.640 0.001 0.000 0.235 66 D C -0.356 175.945 176.300 0.003 0.000 1.137 66 D CA 1.402 55.408 54.000 0.011 0.000 0.868 66 D CB 0.723 41.556 40.800 0.055 0.000 1.180 66 D HN 0.087 nan 8.370 nan 0.000 0.465 67 T N 2.731 117.360 114.554 0.125 0.000 3.097 67 T HA 0.565 4.916 4.350 0.001 0.000 0.332 67 T C -1.691 173.091 174.700 0.136 0.000 1.269 67 T CA -0.728 61.368 62.100 -0.007 0.000 1.076 67 T CB 0.012 68.935 68.868 0.091 0.000 1.209 67 T HN 0.317 nan 8.240 nan 0.000 0.474 68 F N 1.960 121.844 119.950 -0.111 0.000 2.654 68 F HA 0.819 5.346 4.527 0.001 0.000 0.308 68 F C -2.022 173.744 175.800 -0.056 0.000 1.108 68 F CA -1.499 56.498 58.000 -0.005 0.000 0.957 68 F CB 0.810 39.801 39.000 -0.015 0.000 1.309 68 F HN 0.470 nan 8.300 nan 0.000 0.446 69 Y N 0.149 120.634 120.300 0.307 0.000 2.487 69 Y HA 0.653 5.204 4.550 0.001 0.000 0.337 69 Y C -0.837 175.233 175.900 0.283 0.000 1.076 69 Y CA -0.557 57.708 58.100 0.274 0.000 1.115 69 Y CB 2.127 40.730 38.460 0.237 0.000 1.235 69 Y HN 0.657 nan 8.280 nan 0.000 0.468 70 D N 0.093 120.749 120.400 0.426 0.000 2.661 70 D HA 0.718 5.359 4.640 0.001 0.000 0.228 70 D C -1.600 174.886 176.300 0.311 0.000 1.183 70 D CA -0.483 53.728 54.000 0.351 0.000 0.844 70 D CB 2.582 43.566 40.800 0.308 0.000 1.555 70 D HN 0.172 nan 8.370 nan 0.000 0.453 71 V N 0.662 120.746 119.914 0.284 0.000 2.841 71 V HA 0.753 4.873 4.120 0.001 0.000 0.310 71 V C -0.830 175.402 176.094 0.231 0.000 1.090 71 V CA -0.668 61.769 62.300 0.229 0.000 0.930 71 V CB 2.042 33.960 31.823 0.160 0.000 1.014 71 V HN 0.644 nan 8.190 nan 0.000 0.425 72 S N 1.994 117.814 115.700 0.200 0.000 2.541 72 S HA 0.506 4.976 4.470 0.001 0.000 0.280 72 S C -0.885 173.762 174.600 0.078 0.000 1.112 72 S CA -0.920 57.379 58.200 0.165 0.000 0.925 72 S CB 1.942 65.266 63.200 0.206 0.000 1.067 72 S HN 0.765 nan 8.310 nan 0.000 0.479 73 E N 1.730 121.958 120.200 0.046 0.000 2.289 73 E HA 0.287 4.638 4.350 0.001 0.000 0.278 73 E C -0.757 175.836 176.600 -0.010 0.000 1.032 73 E CA -0.218 56.188 56.400 0.010 0.000 0.854 73 E CB 0.748 30.452 29.700 0.006 0.000 1.046 73 E HN 0.412 nan 8.360 nan 0.000 0.409 74 L N 3.063 124.265 121.223 -0.035 0.000 2.312 74 L HA 0.232 4.573 4.340 0.001 0.000 0.281 74 L C 0.226 177.126 176.870 0.050 0.000 1.070 74 L CA -0.284 54.541 54.840 -0.025 0.000 0.805 74 L CB 0.878 42.832 42.059 -0.175 0.000 1.174 74 L HN 0.406 nan 8.230 nan 0.000 0.434 75 Q N 1.737 121.607 119.800 0.117 0.000 2.345 75 Q HA 0.519 4.860 4.340 0.001 0.000 0.268 75 Q C -1.166 174.953 176.000 0.199 0.000 1.054 75 Q CA -0.844 55.026 55.803 0.112 0.000 0.835 75 Q CB 3.110 31.863 28.738 0.025 0.000 1.339 75 Q HN 0.336 nan 8.270 nan 0.000 0.447 76 V N 2.599 122.567 119.914 0.091 0.000 2.439 76 V HA 0.087 4.208 4.120 0.001 0.000 0.282 76 V C 0.456 176.465 176.094 -0.141 0.000 1.039 76 V CA -0.225 62.005 62.300 -0.118 0.000 0.913 76 V CB 1.312 33.079 31.823 -0.092 0.000 0.983 76 V HN 0.809 nan 8.190 nan 0.000 0.460 77 E N 2.384 122.457 120.200 -0.213 0.000 2.201 77 E HA 0.149 4.500 4.350 0.001 0.000 0.193 77 E C 0.715 177.232 176.600 -0.138 0.000 0.957 77 E CA 0.829 57.151 56.400 -0.130 0.000 0.858 77 E CB 0.669 30.317 29.700 -0.086 0.000 0.816 77 E HN 0.836 nan 8.360 nan 0.000 0.475 78 S N -0.707 114.866 115.700 -0.211 0.000 2.683 78 S HA 0.270 4.741 4.470 0.001 0.000 0.269 78 S C -0.915 173.570 174.600 -0.193 0.000 1.165 78 S CA -0.995 57.117 58.200 -0.147 0.000 0.840 78 S CB 0.791 63.938 63.200 -0.089 0.000 1.169 78 S HN 0.027 nan 8.310 nan 0.000 0.490 79 L N 2.366 123.549 121.223 -0.066 0.000 2.660 79 L HA 0.457 4.798 4.340 0.001 0.000 0.272 79 L C 1.436 178.292 176.870 -0.023 0.000 1.194 79 L CA 2.386 57.251 54.840 0.042 0.000 0.945 79 L CB -0.761 41.365 42.059 0.112 0.000 1.212 79 L HN 1.731 nan 8.230 nan 0.000 0.490 80 G N 3.029 111.839 108.800 0.017 0.000 2.179 80 G HA2 -0.330 3.630 3.960 0.001 0.000 0.260 80 G HA3 -0.330 3.630 3.960 0.001 0.000 0.260 80 G C 0.371 175.166 174.900 -0.176 0.000 0.977 80 G CA 0.477 45.387 45.100 -0.317 0.000 0.641 80 G HN 0.761 nan 8.290 nan 0.000 0.533 81 K N -0.387 119.846 120.400 -0.278 0.000 2.443 81 K HA 0.715 5.035 4.320 0.001 0.000 0.252 81 K C -1.185 175.219 176.600 -0.327 0.000 0.933 81 K CA -0.898 55.303 56.287 -0.143 0.000 0.792 81 K CB 1.280 33.714 32.500 -0.111 0.000 1.185 81 K HN 0.116 nan 8.250 nan 0.000 0.425 82 Y N -0.030 120.364 120.300 0.157 0.000 2.615 82 Y HA 0.398 4.949 4.550 0.002 0.000 0.341 82 Y C -0.447 175.533 175.900 0.133 0.000 1.089 82 Y CA -0.763 57.425 58.100 0.146 0.000 1.049 82 Y CB 2.849 41.432 38.460 0.206 0.000 1.296 82 Y HN 0.395 nan 8.280 nan 0.000 0.470 83 T N 1.605 116.298 114.554 0.231 0.000 2.848 83 T HA 0.756 5.107 4.350 0.001 0.000 0.285 83 T C -1.190 173.521 174.700 0.018 0.000 0.995 83 T CA -0.736 61.438 62.100 0.124 0.000 0.970 83 T CB 1.225 70.108 68.868 0.026 0.000 0.976 83 T HN 0.698 nan 8.240 nan 0.000 0.441 84 A N 3.536 126.282 122.820 -0.124 0.000 2.363 84 A HA 0.630 4.951 4.320 0.001 0.000 0.296 84 A C -0.290 177.268 177.584 -0.042 0.000 1.237 84 A CA -0.847 51.025 52.037 -0.275 0.000 0.773 84 A CB 0.347 18.755 19.000 -0.987 0.000 1.153 84 A HN 0.653 nan 8.150 nan 0.000 0.473 85 N N 2.536 121.250 118.700 0.023 0.000 2.401 85 N HA 0.434 5.175 4.740 0.001 0.000 0.255 85 N C -0.618 174.936 175.510 0.073 0.000 1.110 85 N CA 0.209 53.272 53.050 0.022 0.000 0.949 85 N CB 0.274 38.741 38.487 -0.033 0.000 1.110 85 N HN 0.590 nan 8.380 nan 0.000 0.490 86 F N 0.047 120.085 119.950 0.147 0.000 2.399 86 F HA 0.594 5.121 4.527 0.001 0.000 0.328 86 F C 0.425 176.306 175.800 0.135 0.000 1.084 86 F CA -1.137 56.971 58.000 0.180 0.000 1.053 86 F CB 1.173 40.351 39.000 0.297 0.000 1.209 86 F HN 0.075 nan 8.300 nan 0.000 0.502 87 K N 2.979 123.583 120.400 0.341 0.000 2.413 87 K HA 0.262 4.582 4.320 0.001 0.000 0.257 87 K C -0.978 175.799 176.600 0.295 0.000 0.946 87 K CA -0.782 55.641 56.287 0.228 0.000 0.823 87 K CB 1.312 33.899 32.500 0.145 0.000 1.109 87 K HN 0.836 nan 8.250 nan 0.000 0.427 88 K N 3.786 124.350 120.400 0.273 0.000 2.322 88 K HA 0.212 4.533 4.320 0.001 0.000 0.283 88 K C -0.588 176.134 176.600 0.204 0.000 1.042 88 K CA -0.455 55.985 56.287 0.256 0.000 0.958 88 K CB 0.747 33.365 32.500 0.198 0.000 0.984 88 K HN 0.469 nan 8.250 nan 0.000 0.473 89 V N 0.261 120.316 119.914 0.234 0.000 3.078 89 V HA 0.397 4.517 4.120 0.001 0.000 0.311 89 V C -0.726 175.490 176.094 0.203 0.000 1.138 89 V CA -1.188 61.219 62.300 0.178 0.000 1.007 89 V CB 1.629 33.538 31.823 0.142 0.000 1.045 89 V HN 0.920 nan 8.190 nan 0.000 0.432 90 D N 1.408 121.883 120.400 0.125 0.000 2.414 90 D HA 0.164 4.805 4.640 0.001 0.000 0.251 90 D C 1.127 177.386 176.300 -0.067 0.000 1.252 90 D CA 0.020 54.083 54.000 0.104 0.000 0.999 90 D CB 0.621 41.465 40.800 0.074 0.000 1.093 90 D HN 0.857 nan 8.370 nan 0.000 0.515 91 K N -0.279 119.995 120.400 -0.208 0.000 2.280 91 K HA -0.164 4.157 4.320 0.001 0.000 0.202 91 K C 0.586 176.980 176.600 -0.343 0.000 1.047 91 K CA 1.259 57.172 56.287 -0.623 0.000 0.942 91 K CB -0.541 31.672 32.500 -0.478 0.000 0.739 91 K HN 0.403 nan 8.250 nan 0.000 0.457 92 N N -0.001 118.602 118.700 -0.162 0.000 2.280 92 N HA 0.091 4.832 4.740 0.001 0.000 0.192 92 N C 0.336 175.809 175.510 -0.060 0.000 1.109 92 N CA 0.197 53.189 53.050 -0.097 0.000 0.855 92 N CB 0.936 39.390 38.487 -0.054 0.000 0.974 92 N HN 0.489 nan 8.380 nan 0.000 0.482 93 G N 0.656 109.424 108.800 -0.053 0.000 2.175 93 G HA2 -0.242 3.719 3.960 0.001 0.000 0.244 93 G HA3 -0.242 3.719 3.960 0.001 0.000 0.244 93 G C -0.374 174.538 174.900 0.021 0.000 0.982 93 G CA -0.564 44.533 45.100 -0.005 0.000 0.641 93 G HN 0.266 nan 8.290 nan 0.000 0.527 94 N N 0.736 119.447 118.700 0.019 0.000 2.497 94 N HA 0.329 5.070 4.740 0.001 0.000 0.268 94 N C 0.592 176.133 175.510 0.052 0.000 1.171 94 N CA 0.087 53.156 53.050 0.031 0.000 0.948 94 N CB 1.759 40.261 38.487 0.026 0.000 1.069 94 N HN 0.135 nan 8.380 nan 0.000 0.460 95 V N 3.291 123.236 119.914 0.051 0.000 2.521 95 V HA 0.010 4.130 4.120 0.001 0.000 0.286 95 V C 1.470 177.603 176.094 0.064 0.000 1.034 95 V CA 0.327 62.666 62.300 0.064 0.000 1.045 95 V CB 0.714 32.569 31.823 0.053 0.000 0.974 95 V HN 0.646 nan 8.190 nan 0.000 0.480 96 K N 3.147 123.596 120.400 0.082 0.000 2.287 96 K HA 0.298 4.618 4.320 0.001 0.000 0.199 96 K C -0.354 176.284 176.600 0.064 0.000 1.061 96 K CA 0.471 56.802 56.287 0.075 0.000 0.976 96 K CB 0.838 33.394 32.500 0.094 0.000 0.898 96 K HN 0.487 nan 8.250 nan 0.000 0.492 97 V N 1.659 121.619 119.914 0.076 0.000 2.567 97 V HA 0.377 4.497 4.120 0.001 0.000 0.298 97 V C -0.589 175.541 176.094 0.059 0.000 1.047 97 V CA -1.239 61.098 62.300 0.061 0.000 0.880 97 V CB 1.327 33.189 31.823 0.066 0.000 1.009 97 V HN 0.234 nan 8.190 nan 0.000 0.429 98 A N 4.170 127.010 122.820 0.032 0.000 2.406 98 A HA 0.602 4.923 4.320 0.001 0.000 0.243 98 A C 0.357 177.935 177.584 -0.011 0.000 1.082 98 A CA -0.184 51.865 52.037 0.019 0.000 0.786 98 A CB 0.408 19.413 19.000 0.008 0.000 1.029 98 A HN 0.823 nan 8.150 nan 0.000 0.495 99 V N 1.450 121.352 119.914 -0.019 0.000 2.720 99 V HA 0.333 4.454 4.120 0.001 0.000 0.307 99 V C 0.955 177.001 176.094 -0.079 0.000 1.071 99 V CA 1.324 63.583 62.300 -0.069 0.000 1.199 99 V CB 0.201 31.999 31.823 -0.041 0.000 0.900 99 V HN 1.233 nan 8.190 nan 0.000 0.494 100 T N 1.935 116.414 114.554 -0.125 0.000 2.932 100 T HA 0.716 5.067 4.350 0.001 0.000 0.318 100 T C -0.433 174.216 174.700 -0.086 0.000 1.265 100 T CA -0.277 61.770 62.100 -0.088 0.000 1.036 100 T CB 1.568 70.394 68.868 -0.070 0.000 1.209 100 T HN 1.190 nan 8.240 nan 0.000 0.484 101 A N 0.807 123.598 122.820 -0.049 0.000 2.567 101 A HA 0.514 4.835 4.320 0.001 0.000 0.240 101 A C 1.730 179.324 177.584 0.016 0.000 1.053 101 A CA 0.772 52.795 52.037 -0.024 0.000 0.755 101 A CB -1.328 17.657 19.000 -0.025 0.000 0.978 101 A HN 2.608 nan 8.150 nan 0.000 0.507 102 G N 1.914 110.775 108.800 0.102 0.000 2.205 102 G HA2 -0.240 3.721 3.960 0.001 0.000 0.261 102 G HA3 -0.240 3.721 3.960 0.001 0.000 0.261 102 G C 0.102 175.076 174.900 0.124 0.000 0.980 102 G CA 0.404 45.607 45.100 0.171 0.000 0.632 102 G HN 0.867 nan 8.290 nan 0.000 0.533 103 N N 0.725 119.421 118.700 -0.007 0.000 2.589 103 N HA 0.612 5.353 4.740 0.001 0.000 0.232 103 N C -0.554 174.775 175.510 -0.302 0.000 1.015 103 N CA -0.164 52.717 53.050 -0.281 0.000 0.931 103 N CB 0.432 38.498 38.487 -0.701 0.000 1.150 103 N HN 0.718 nan 8.380 nan 0.000 0.512 104 Y N -0.070 120.296 120.300 0.111 0.000 2.609 104 Y HA 0.621 5.171 4.550 0.000 0.000 0.336 104 Y C -1.527 174.740 175.900 0.611 0.000 1.129 104 Y CA -1.665 56.599 58.100 0.274 0.000 1.040 104 Y CB 0.597 39.087 38.460 0.051 0.000 1.310 104 Y HN 0.263 nan 8.280 nan 0.000 0.460 105 Y N -0.515 120.083 120.300 0.497 0.000 2.562 105 Y HA 0.871 5.422 4.550 0.001 0.000 0.343 105 Y C -0.322 175.855 175.900 0.463 0.000 1.025 105 Y CA -0.886 57.416 58.100 0.336 0.000 1.082 105 Y CB 1.555 40.151 38.460 0.227 0.000 1.264 105 Y HN 0.881 nan 8.280 nan 0.000 0.478 106 T N -0.408 114.468 114.554 0.536 0.000 2.943 106 T HA 0.672 5.022 4.350 0.001 0.000 0.284 106 T C -1.450 173.595 174.700 0.574 0.000 1.015 106 T CA -0.540 61.840 62.100 0.466 0.000 1.042 106 T CB 1.562 70.668 68.868 0.398 0.000 1.055 106 T HN 0.720 nan 8.240 nan 0.000 0.500 107 F N 0.866 121.011 119.950 0.326 0.000 2.653 107 F HA 0.500 5.028 4.527 0.001 0.000 0.327 107 F C -0.928 175.005 175.800 0.221 0.000 1.195 107 F CA -0.299 57.888 58.000 0.312 0.000 0.993 107 F CB 1.912 41.154 39.000 0.403 0.000 1.259 107 F HN 0.785 nan 8.300 nan 0.000 0.478 108 T N 5.527 119.980 114.554 -0.168 0.000 2.812 108 T HA 0.428 4.779 4.350 0.001 0.000 0.282 108 T C -0.896 173.574 174.700 -0.384 0.000 0.990 108 T CA -0.575 61.431 62.100 -0.157 0.000 0.960 108 T CB 1.716 70.542 68.868 -0.071 0.000 0.948 108 T HN 0.262 nan 8.240 nan 0.000 0.438 109 V N 5.556 125.182 119.914 -0.479 0.000 2.338 109 V HA 0.146 4.267 4.120 0.001 0.000 0.255 109 V C 1.227 177.088 176.094 -0.388 0.000 1.082 109 V CA -0.039 61.894 62.300 -0.612 0.000 0.951 109 V CB 0.075 31.243 31.823 -1.092 0.000 1.102 109 V HN 0.969 nan 8.190 nan 0.000 0.489 110 M N 3.861 123.353 119.600 -0.180 0.000 2.349 110 M HA 0.106 4.587 4.480 0.001 0.000 0.266 110 M C 0.282 176.622 176.300 0.067 0.000 1.076 110 M CA 1.432 56.712 55.300 -0.034 0.000 1.126 110 M CB 0.176 32.811 32.600 0.058 0.000 1.392 110 M HN 0.696 nan 8.290 nan 0.000 0.440 111 Y N -0.743 119.509 120.300 -0.080 0.000 2.565 111 Y HA 0.605 5.156 4.550 0.001 0.000 0.330 111 Y C -2.127 173.781 175.900 0.015 0.000 1.150 111 Y CA -1.397 56.696 58.100 -0.012 0.000 1.055 111 Y CB 1.000 39.452 38.460 -0.013 0.000 1.337 111 Y HN -0.114 nan 8.280 nan 0.000 0.457 112 A N 4.224 126.428 122.820 -1.027 0.000 2.589 112 A HA 0.696 5.017 4.320 0.001 0.000 0.296 112 A C -1.860 175.376 177.584 -0.580 0.000 1.062 112 A CA 0.006 51.585 52.037 -0.763 0.000 0.686 112 A CB 1.584 20.573 19.000 -0.018 0.000 1.282 112 A HN 1.035 nan 8.150 nan 0.000 0.404 113 D N -0.680 119.572 120.400 -0.246 0.000 3.009 113 D HA 0.255 4.895 4.640 0.001 0.000 0.318 113 D C -0.573 175.823 176.300 0.160 0.000 1.273 113 D CA -0.257 53.763 54.000 0.033 0.000 1.001 113 D CB -0.102 40.763 40.800 0.108 0.000 1.411 113 D HN 0.212 nan 8.370 nan 0.000 0.577 114 D N -1.018 119.450 120.400 0.114 0.000 2.378 114 D HA -0.014 4.626 4.640 0.001 0.000 0.222 114 D C 0.886 177.216 176.300 0.050 0.000 0.980 114 D CA 1.323 55.364 54.000 0.068 0.000 0.907 114 D CB 0.264 41.082 40.800 0.029 0.000 0.899 114 D HN 0.414 nan 8.370 nan 0.000 0.527 115 S N -1.602 114.186 115.700 0.148 0.000 2.744 115 S HA 0.121 4.592 4.470 0.001 0.000 0.265 115 S C 0.504 175.332 174.600 0.381 0.000 1.065 115 S CA -0.428 57.862 58.200 0.149 0.000 1.191 115 S CB 0.717 63.979 63.200 0.104 0.000 1.150 115 S HN 0.095 nan 8.310 nan 0.000 0.646 116 S N 0.359 116.347 115.700 0.480 0.000 2.607 116 S HA 0.938 5.408 4.470 0.001 0.000 0.273 116 S C -0.875 173.822 174.600 0.162 0.000 1.148 116 S CA -0.379 58.077 58.200 0.427 0.000 0.833 116 S CB 1.540 64.946 63.200 0.343 0.000 1.130 116 S HN 1.401 nan 8.310 nan 0.000 0.470 117 A N 0.339 123.172 122.820 0.023 0.000 2.612 117 A HA 0.799 5.120 4.320 0.001 0.000 0.293 117 A C -2.071 175.550 177.584 0.063 0.000 1.075 117 A CA -0.694 51.238 52.037 -0.175 0.000 0.680 117 A CB 1.479 20.138 19.000 -0.569 0.000 1.279 117 A HN 1.581 nan 8.150 nan 0.000 0.411 118 L N 1.805 123.104 121.223 0.127 0.000 2.376 118 L HA 0.843 5.184 4.340 0.001 0.000 0.275 118 L C -0.930 175.947 176.870 0.011 0.000 0.987 118 L CA -0.482 54.437 54.840 0.131 0.000 0.828 118 L CB 1.252 43.427 42.059 0.194 0.000 1.249 118 L HN 0.826 nan 8.230 nan 0.000 0.409 119 I N 1.435 121.994 120.570 -0.018 0.000 2.797 119 I HA 0.598 4.769 4.170 0.001 0.000 0.307 119 I C -0.793 175.310 176.117 -0.024 0.000 1.033 119 I CA -0.267 60.909 61.300 -0.208 0.000 1.071 119 I CB 1.729 39.380 38.000 -0.581 0.000 1.255 119 I HN 0.686 nan 8.210 nan 0.000 0.445 120 H N 2.730 121.652 119.070 -0.247 0.000 2.529 120 H HA 0.742 5.299 4.556 0.002 0.000 0.348 120 H C -1.378 173.761 175.328 -0.315 0.000 1.152 120 H CA -0.116 55.742 56.048 -0.316 0.000 1.202 120 H CB 1.926 31.515 29.762 -0.289 0.000 1.562 120 H HN 0.946 nan 8.280 nan 0.000 0.515 121 T N 1.049 115.032 114.554 -0.951 0.000 2.903 121 T HA 0.412 4.763 4.350 0.001 0.000 0.299 121 T C -1.008 173.284 174.700 -0.680 0.000 1.093 121 T CA -0.855 60.943 62.100 -0.504 0.000 1.002 121 T CB 0.869 69.616 68.868 -0.201 0.000 1.127 121 T HN 0.615 nan 8.240 nan 0.000 0.488 122 c N 4.131 122.626 118.600 -0.175 0.000 2.442 122 c HA 0.732 5.303 4.570 0.001 0.000 0.335 122 c C -0.656 173.391 174.090 -0.073 0.000 1.134 122 c CA -0.780 55.468 56.329 -0.136 0.000 1.344 122 c CB -0.601 41.935 42.510 0.044 0.000 1.956 122 c HN 1.038 nan 8.230 nan 0.000 0.438 123 L N 7.239 128.347 121.223 -0.190 0.000 2.292 123 L HA 0.592 4.932 4.340 0.001 0.000 0.284 123 L C -0.346 176.305 176.870 -0.366 0.000 1.065 123 L CA 0.589 55.346 54.840 -0.138 0.000 0.806 123 L CB 0.471 42.443 42.059 -0.145 0.000 1.175 123 L HN 0.669 nan 8.230 nan 0.000 0.431 124 H N 5.366 124.330 119.070 -0.176 0.000 2.539 124 H HA 0.380 4.937 4.556 0.001 0.000 0.332 124 H C -0.941 174.364 175.328 -0.037 0.000 1.031 124 H CA -0.708 55.203 56.048 -0.229 0.000 1.206 124 H CB 1.704 31.093 29.762 -0.621 0.000 1.446 124 H HN 0.507 nan 8.280 nan 0.000 0.496 125 K N 2.794 123.252 120.400 0.097 0.000 2.716 125 K HA 0.338 4.659 4.320 0.001 0.000 0.249 125 K C 0.499 177.139 176.600 0.068 0.000 1.004 125 K CA 0.059 56.431 56.287 0.142 0.000 0.968 125 K CB 0.951 33.541 32.500 0.151 0.000 1.214 125 K HN 0.911 nan 8.250 nan 0.000 0.476 126 G N 3.874 112.710 108.800 0.059 0.000 2.611 126 G HA2 -0.427 3.534 3.960 0.001 0.000 0.301 126 G HA3 -0.427 3.534 3.960 0.001 0.000 0.301 126 G C 0.156 175.078 174.900 0.036 0.000 1.233 126 G CA 0.746 45.868 45.100 0.036 0.000 0.993 126 G HN 0.837 nan 8.290 nan 0.000 0.553 127 N N 0.841 119.553 118.700 0.020 0.000 2.251 127 N HA 0.206 4.946 4.740 0.001 0.000 0.217 127 N C 0.433 175.946 175.510 0.005 0.000 1.124 127 N CA 0.471 53.531 53.050 0.017 0.000 0.843 127 N CB 0.274 38.768 38.487 0.012 0.000 1.024 127 N HN 0.777 nan 8.380 nan 0.000 0.501 128 K N 0.212 120.610 120.400 -0.003 0.000 2.319 128 K HA 0.050 4.371 4.320 0.001 0.000 0.265 128 K C -0.799 175.784 176.600 -0.028 0.000 1.000 128 K CA -0.099 56.175 56.287 -0.023 0.000 0.943 128 K CB 0.442 32.919 32.500 -0.039 0.000 0.950 128 K HN 0.140 nan 8.250 nan 0.000 0.485 129 D N 2.992 123.369 120.400 -0.039 0.000 2.441 129 D HA 0.287 4.928 4.640 0.001 0.000 0.231 129 D C -1.264 174.992 176.300 -0.074 0.000 1.073 129 D CA -0.352 53.620 54.000 -0.047 0.000 0.850 129 D CB 0.390 41.172 40.800 -0.030 0.000 1.062 129 D HN 0.246 nan 8.370 nan 0.000 0.524 130 L N 2.629 123.786 121.223 -0.110 0.000 2.341 130 L HA 0.828 5.169 4.340 0.001 0.000 0.267 130 L C 0.908 177.690 176.870 -0.146 0.000 1.009 130 L CA -1.023 53.734 54.840 -0.138 0.000 0.819 130 L CB 2.282 44.234 42.059 -0.177 0.000 1.323 130 L HN 0.436 nan 8.230 nan 0.000 0.425 131 G N -0.215 108.505 108.800 -0.133 0.000 2.667 131 G HA2 0.448 4.409 3.960 0.001 0.000 0.310 131 G HA3 0.448 4.409 3.960 0.001 0.000 0.310 131 G C -1.339 173.467 174.900 -0.155 0.000 1.259 131 G CA -0.597 44.434 45.100 -0.114 0.000 1.019 131 G HN 0.599 nan 8.290 nan 0.000 0.496 132 D N -0.639 119.684 120.400 -0.128 0.000 2.455 132 D HA 0.318 4.959 4.640 0.001 0.000 0.241 132 D C -0.119 175.994 176.300 -0.313 0.000 1.138 132 D CA 0.550 54.410 54.000 -0.234 0.000 0.877 132 D CB 1.484 42.237 40.800 -0.078 0.000 1.187 132 D HN 0.238 nan 8.370 nan 0.000 0.451 133 L N 2.822 123.747 121.223 -0.496 0.000 2.385 133 L HA 0.455 4.796 4.340 0.001 0.000 0.273 133 L C -1.565 175.033 176.870 -0.454 0.000 0.990 133 L CA -0.733 53.903 54.840 -0.340 0.000 0.821 133 L CB 0.812 42.728 42.059 -0.239 0.000 1.279 133 L HN 0.375 nan 8.230 nan 0.000 0.412 134 Y N 3.315 123.552 120.300 -0.105 0.000 2.420 134 Y HA 0.786 5.336 4.550 0.000 0.000 0.334 134 Y C 0.216 176.193 175.900 0.128 0.000 1.094 134 Y CA -0.550 57.563 58.100 0.021 0.000 1.126 134 Y CB 2.130 40.655 38.460 0.109 0.000 1.217 134 Y HN 0.614 nan 8.280 nan 0.000 0.462 135 A N 1.822 124.857 122.820 0.358 0.000 2.398 135 A HA 0.706 5.027 4.320 0.001 0.000 0.301 135 A C -1.626 176.163 177.584 0.340 0.000 1.041 135 A CA -0.714 51.538 52.037 0.359 0.000 0.711 135 A CB 0.934 20.053 19.000 0.198 0.000 1.240 135 A HN 0.499 nan 8.150 nan 0.000 0.420 136 V N 3.664 123.808 119.914 0.383 0.000 2.432 136 V HA 0.371 4.492 4.120 0.001 0.000 0.275 136 V C -0.009 176.217 176.094 0.219 0.000 1.043 136 V CA 0.030 62.473 62.300 0.238 0.000 0.925 136 V CB 0.750 32.695 31.823 0.202 0.000 0.985 136 V HN 0.721 nan 8.190 nan 0.000 0.466 137 L N 4.814 126.128 121.223 0.153 0.000 2.330 137 L HA 0.691 5.032 4.340 0.001 0.000 0.271 137 L C -0.051 177.013 176.870 0.323 0.000 1.013 137 L CA -0.548 54.412 54.840 0.199 0.000 0.816 137 L CB 1.788 43.834 42.059 -0.022 0.000 1.287 137 L HN 0.584 nan 8.230 nan 0.000 0.435 138 N N 0.182 119.160 118.700 0.464 0.000 2.329 138 N HA 0.300 5.041 4.740 0.001 0.000 0.282 138 N C 0.047 175.821 175.510 0.441 0.000 1.198 138 N CA -0.622 52.704 53.050 0.460 0.000 0.790 138 N CB 2.531 41.184 38.487 0.275 0.000 1.579 138 N HN 0.501 nan 8.380 nan 0.000 0.475 139 R N 0.421 121.036 120.500 0.192 0.000 2.189 139 R HA 0.026 4.366 4.340 0.001 0.000 0.218 139 R C 0.238 176.635 176.300 0.161 0.000 1.074 139 R CA 0.623 56.693 56.100 -0.050 0.000 0.991 139 R CB -0.787 29.366 30.300 -0.246 0.000 0.883 139 R HN 0.475 nan 8.270 nan 0.000 0.457 140 N N 1.591 120.379 118.700 0.147 0.000 2.444 140 N HA 0.012 4.753 4.740 0.001 0.000 0.262 140 N C 0.713 176.206 175.510 -0.030 0.000 0.974 140 N CA -0.095 52.982 53.050 0.046 0.000 0.933 140 N CB 1.464 39.963 38.487 0.020 0.000 1.137 140 N HN 0.068 nan 8.380 nan 0.000 0.498 141 K N 1.977 122.139 120.400 -0.397 0.000 2.360 141 K HA -0.050 4.270 4.320 0.001 0.000 0.201 141 K C -0.235 176.276 176.600 -0.147 0.000 1.046 141 K CA 1.226 57.176 56.287 -0.562 0.000 0.945 141 K CB 0.301 32.139 32.500 -1.104 0.000 0.750 141 K HN 0.343 nan 8.250 nan 0.000 0.464 142 D N 0.943 121.292 120.400 -0.085 0.000 2.369 142 D HA 0.122 4.763 4.640 0.001 0.000 0.211 142 D C -0.132 176.184 176.300 0.026 0.000 1.077 142 D CA 0.093 54.087 54.000 -0.010 0.000 0.842 142 D CB 0.651 41.440 40.800 -0.018 0.000 0.947 142 D HN 0.352 nan 8.370 nan 0.000 0.509 143 A N 1.136 123.980 122.820 0.040 0.000 2.454 143 A HA 0.508 4.829 4.320 0.001 0.000 0.260 143 A C 0.628 178.257 177.584 0.074 0.000 1.106 143 A CA -0.297 51.773 52.037 0.056 0.000 0.780 143 A CB 0.368 19.410 19.000 0.070 0.000 1.044 143 A HN 0.153 nan 8.150 nan 0.000 0.498 144 A N 2.360 125.215 122.820 0.060 0.000 2.445 144 A HA 0.542 4.863 4.320 0.001 0.000 0.242 144 A C 0.924 178.531 177.584 0.037 0.000 1.075 144 A CA 0.209 52.286 52.037 0.066 0.000 0.777 144 A CB -0.115 18.916 19.000 0.052 0.000 1.013 144 A HN 2.175 nan 8.150 nan 0.000 0.493 145 A N 2.003 124.833 122.820 0.017 0.000 2.524 145 A HA 0.503 4.824 4.320 0.001 0.000 0.250 145 A C 0.959 178.444 177.584 -0.164 0.000 1.078 145 A CA 0.369 52.331 52.037 -0.125 0.000 0.761 145 A CB -0.513 18.247 19.000 -0.399 0.000 1.012 145 A HN 1.602 nan 8.150 nan 0.000 0.500 146 G N 0.882 109.608 108.800 -0.124 0.000 2.588 146 G HA2 0.358 4.318 3.960 0.001 0.000 0.281 146 G HA3 0.358 4.318 3.960 0.001 0.000 0.281 146 G C 0.292 175.085 174.900 -0.177 0.000 1.236 146 G CA -0.195 44.840 45.100 -0.108 0.000 0.969 146 G HN 0.639 nan 8.290 nan 0.000 0.504 147 D N -0.423 119.896 120.400 -0.135 0.000 2.144 147 D HA -0.085 4.556 4.640 0.001 0.000 0.199 147 D C 2.363 178.542 176.300 -0.201 0.000 0.984 147 D CA 0.965 54.871 54.000 -0.156 0.000 0.834 147 D CB 0.140 40.880 40.800 -0.100 0.000 0.955 147 D HN 0.422 nan 8.370 nan 0.000 0.465 148 K N 0.327 120.623 120.400 -0.174 0.000 2.009 148 K HA -0.101 4.220 4.320 0.001 0.000 0.210 148 K C 2.140 178.395 176.600 -0.575 0.000 1.049 148 K CA 0.738 56.865 56.287 -0.267 0.000 0.929 148 K CB -0.423 32.035 32.500 -0.070 0.000 0.714 148 K HN -0.017 nan 8.250 nan 0.000 0.440 149 V N 1.817 121.449 119.914 -0.470 0.000 2.453 149 V HA -0.201 3.920 4.120 0.001 0.000 0.247 149 V C 1.844 177.635 176.094 -0.505 0.000 1.048 149 V CA 1.645 63.616 62.300 -0.549 0.000 1.049 149 V CB -0.189 31.554 31.823 -0.132 0.000 0.672 149 V HN 0.266 nan 8.190 nan 0.000 0.457 150 K N -0.261 119.838 120.400 -0.501 0.000 2.097 150 K HA -0.120 4.201 4.320 0.001 0.000 0.206 150 K C 2.317 178.706 176.600 -0.352 0.000 1.049 150 K CA 1.648 57.610 56.287 -0.542 0.000 0.933 150 K CB -0.272 31.905 32.500 -0.538 0.000 0.717 150 K HN 0.437 nan 8.250 nan 0.000 0.442 151 S N 0.923 116.438 115.700 -0.308 0.000 2.382 151 S HA -0.147 4.324 4.470 0.001 0.000 0.228 151 S C 2.099 176.558 174.600 -0.236 0.000 1.027 151 S CA 1.215 59.277 58.200 -0.231 0.000 0.991 151 S CB -0.181 62.900 63.200 -0.199 0.000 0.823 151 S HN 0.433 nan 8.310 nan 0.000 0.469 152 A N 1.122 123.736 122.820 -0.343 0.000 1.933 152 A HA -0.045 4.276 4.320 0.001 0.000 0.218 152 A C 2.310 179.791 177.584 -0.171 0.000 1.175 152 A CA 1.398 53.271 52.037 -0.272 0.000 0.628 152 A CB -0.852 17.899 19.000 -0.414 0.000 0.814 152 A HN 0.344 nan 8.150 nan 0.000 0.444 153 V N -0.153 119.634 119.914 -0.212 0.000 2.287 153 V HA -0.247 3.874 4.120 0.001 0.000 0.248 153 V C 2.793 178.831 176.094 -0.093 0.000 1.053 153 V CA 2.367 64.576 62.300 -0.152 0.000 1.027 153 V CB -0.921 30.758 31.823 -0.239 0.000 0.646 153 V HN 0.564 nan 8.190 nan 0.000 0.447 154 S N 0.266 115.904 115.700 -0.103 0.000 2.359 154 S HA -0.211 4.260 4.470 0.001 0.000 0.224 154 S C 2.161 176.727 174.600 -0.057 0.000 1.035 154 S CA 1.540 59.700 58.200 -0.066 0.000 1.018 154 S CB -0.536 62.620 63.200 -0.074 0.000 0.876 154 S HN 0.670 nan 8.310 nan 0.000 0.448 155 A N 0.890 123.667 122.820 -0.070 0.000 2.067 155 A HA 0.264 4.584 4.320 0.001 0.000 0.219 155 A C 2.048 179.611 177.584 -0.035 0.000 1.158 155 A CA 1.339 53.346 52.037 -0.049 0.000 0.661 155 A CB -0.591 18.378 19.000 -0.052 0.000 0.801 155 A HN 0.498 nan 8.150 nan 0.000 0.452 156 A N -1.529 121.266 122.820 -0.043 0.000 2.238 156 A HA 0.351 4.671 4.320 0.001 0.000 0.208 156 A C 1.052 178.609 177.584 -0.045 0.000 1.177 156 A CA 1.099 53.113 52.037 -0.038 0.000 0.804 156 A CB -0.819 18.146 19.000 -0.058 0.000 0.823 156 A HN 0.846 nan 8.150 nan 0.000 0.482 157 T N -0.704 113.828 114.554 -0.037 0.000 4.131 157 T HA -0.148 4.202 4.350 0.001 0.000 0.347 157 T C -0.127 174.554 174.700 -0.031 0.000 0.755 157 T CA 1.165 63.250 62.100 -0.025 0.000 1.936 157 T CB -2.276 66.584 68.868 -0.014 0.000 1.861 157 T HN 0.433 nan 8.240 nan 0.000 0.863 158 L N -0.073 121.131 121.223 -0.033 0.000 2.323 158 L HA 0.666 5.007 4.340 0.001 0.000 0.265 158 L C 0.221 177.130 176.870 0.065 0.000 1.012 158 L CA -1.160 53.680 54.840 0.001 0.000 0.820 158 L CB 1.432 43.483 42.059 -0.014 0.000 1.334 158 L HN -0.040 nan 8.230 nan 0.000 0.427 159 E N 0.920 121.187 120.200 0.113 0.000 2.092 159 E HA 0.109 4.459 4.350 0.001 0.000 0.271 159 E C 0.178 176.914 176.600 0.225 0.000 0.919 159 E CA -0.322 56.150 56.400 0.120 0.000 0.760 159 E CB 1.366 31.105 29.700 0.065 0.000 1.106 159 E HN 0.417 nan 8.360 nan 0.000 0.408 160 F N 3.335 123.287 119.950 0.003 0.000 2.216 160 F HA -0.236 4.292 4.527 0.001 0.000 0.300 160 F C 2.103 177.940 175.800 0.060 0.000 1.085 160 F CA 1.772 59.717 58.000 -0.093 0.000 1.326 160 F CB -0.010 38.836 39.000 -0.257 0.000 1.027 160 F HN 0.402 nan 8.300 nan 0.000 0.497 161 S N -0.328 115.350 115.700 -0.035 0.000 2.440 161 S HA -0.190 4.281 4.470 0.001 0.000 0.238 161 S C 1.781 176.311 174.600 -0.116 0.000 1.010 161 S CA 0.974 59.109 58.200 -0.109 0.000 0.972 161 S CB -0.559 62.627 63.200 -0.023 0.000 0.774 161 S HN 0.420 nan 8.310 nan 0.000 0.501 162 K N 0.215 120.597 120.400 -0.031 0.000 2.361 162 K HA 0.218 4.538 4.320 0.001 0.000 0.196 162 K C -0.197 176.341 176.600 -0.103 0.000 1.039 162 K CA -0.078 56.177 56.287 -0.054 0.000 1.001 162 K CB -0.286 32.193 32.500 -0.036 0.000 0.795 162 K HN 0.412 nan 8.250 nan 0.000 0.495 163 F N 1.872 121.602 119.950 -0.367 0.000 2.518 163 F HA 0.030 4.557 4.527 0.001 0.000 0.359 163 F C 1.124 176.655 175.800 -0.448 0.000 1.118 163 F CA -0.442 57.321 58.000 -0.397 0.000 1.287 163 F CB 0.247 38.969 39.000 -0.464 0.000 1.132 163 F HN -0.176 nan 8.300 nan 0.000 0.587 164 I N 2.295 122.637 120.570 -0.380 0.000 2.365 164 I HA 0.106 4.277 4.170 0.001 0.000 0.291 164 I C 0.400 176.299 176.117 -0.363 0.000 1.004 164 I CA -0.300 60.721 61.300 -0.464 0.000 1.311 164 I CB 1.008 38.557 38.000 -0.751 0.000 1.401 164 I HN 0.446 nan 8.210 nan 0.000 0.491 165 S N 3.590 119.196 115.700 -0.157 0.000 2.580 165 S HA 0.208 4.679 4.470 0.001 0.000 0.274 165 S C 1.196 175.845 174.600 0.081 0.000 1.329 165 S CA -0.204 57.995 58.200 -0.001 0.000 1.036 165 S CB 0.632 63.843 63.200 0.019 0.000 0.919 165 S HN 0.781 nan 8.310 nan 0.000 0.515 166 T N 1.183 115.853 114.554 0.193 0.000 3.086 166 T HA 0.136 4.487 4.350 0.001 0.000 0.250 166 T C 1.329 176.132 174.700 0.171 0.000 1.074 166 T CA 0.146 62.390 62.100 0.240 0.000 0.988 166 T CB -0.190 68.872 68.868 0.324 0.000 0.988 166 T HN 0.788 nan 8.240 nan 0.000 0.530 167 K N 1.232 121.710 120.400 0.131 0.000 2.288 167 K HA 0.032 4.352 4.320 0.001 0.000 0.201 167 K C 1.044 177.689 176.600 0.075 0.000 1.048 167 K CA 0.799 57.148 56.287 0.104 0.000 0.956 167 K CB 0.080 32.633 32.500 0.087 0.000 0.746 167 K HN 0.217 nan 8.250 nan 0.000 0.461 168 E N 1.257 121.497 120.200 0.066 0.000 2.423 168 E HA 0.081 4.431 4.350 0.001 0.000 0.198 168 E C -0.403 176.224 176.600 0.045 0.000 1.038 168 E CA 0.021 56.448 56.400 0.046 0.000 1.011 168 E CB 0.362 30.082 29.700 0.034 0.000 1.118 168 E HN 0.499 nan 8.360 nan 0.000 0.451 169 N N 1.174 119.908 118.700 0.057 0.000 2.187 169 N HA 0.020 4.760 4.740 0.001 0.000 0.212 169 N C -0.271 175.268 175.510 0.049 0.000 1.152 169 N CA -0.228 52.852 53.050 0.051 0.000 0.872 169 N CB 0.406 38.931 38.487 0.063 0.000 1.025 169 N HN -0.045 nan 8.380 nan 0.000 0.514 170 N N -0.100 118.619 118.700 0.031 0.000 2.714 170 N HA -0.165 4.575 4.740 0.001 0.000 0.250 170 N C -0.957 174.532 175.510 -0.035 0.000 1.117 170 N CA 0.564 53.618 53.050 0.007 0.000 0.719 170 N CB -2.194 36.300 38.487 0.012 0.000 1.081 170 N HN 0.302 nan 8.380 nan 0.000 0.557 171 c N 1.042 119.609 118.600 -0.055 0.000 2.632 171 c HA 0.615 5.186 4.570 0.001 0.000 0.415 171 c C 1.307 175.121 174.090 -0.460 0.000 1.332 171 c CA -0.534 55.651 56.329 -0.240 0.000 1.874 171 c CB -0.047 42.320 42.510 -0.238 0.000 2.596 171 c HN 0.493 nan 8.230 nan 0.000 0.590 172 A N 3.545 126.033 122.820 -0.554 0.000 2.355 172 A HA 0.806 5.127 4.320 0.001 0.000 0.317 172 A C -1.279 175.988 177.584 -0.529 0.000 1.094 172 A CA -0.388 51.400 52.037 -0.415 0.000 0.764 172 A CB 0.592 19.459 19.000 -0.223 0.000 1.230 172 A HN 0.811 nan 8.150 nan 0.000 0.448 173 Y N 0.339 120.577 120.300 -0.103 0.000 2.509 173 Y HA 0.454 5.004 4.550 0.001 0.000 0.341 173 Y C 0.090 175.889 175.900 -0.167 0.000 1.038 173 Y CA -0.774 57.224 58.100 -0.171 0.000 1.089 173 Y CB 1.745 40.243 38.460 0.065 0.000 1.241 173 Y HN 0.634 nan 8.280 nan 0.000 0.468 174 D N 1.593 121.926 120.400 -0.112 0.000 2.524 174 D HA 0.130 4.770 4.640 0.001 0.000 0.222 174 D C 0.432 176.726 176.300 -0.011 0.000 1.142 174 D CA 0.235 54.205 54.000 -0.050 0.000 0.973 174 D CB -0.171 40.597 40.800 -0.054 0.000 1.025 174 D HN 0.661 nan 8.370 nan 0.000 0.519 175 N N 1.874 120.590 118.700 0.027 0.000 2.104 175 N HA -0.158 4.583 4.740 0.001 0.000 0.190 175 N C 0.691 176.187 175.510 -0.023 0.000 1.024 175 N CA 0.893 53.945 53.050 0.003 0.000 0.853 175 N CB 0.340 38.839 38.487 0.019 0.000 1.008 175 N HN 0.490 nan 8.380 nan 0.000 0.424 176 D N 0.197 120.583 120.400 -0.023 0.000 2.123 176 D HA -0.134 4.507 4.640 0.001 0.000 0.196 176 D C 1.943 178.214 176.300 -0.048 0.000 0.992 176 D CA 0.841 54.821 54.000 -0.034 0.000 0.833 176 D CB -0.400 40.381 40.800 -0.032 0.000 0.954 176 D HN 0.121 nan 8.370 nan 0.000 0.455 177 S N 0.253 115.916 115.700 -0.062 0.000 2.353 177 S HA -0.158 4.313 4.470 0.001 0.000 0.222 177 S C 1.997 176.557 174.600 -0.065 0.000 1.035 177 S CA 0.575 58.704 58.200 -0.118 0.000 1.025 177 S CB -0.326 62.741 63.200 -0.221 0.000 0.902 177 S HN 0.031 nan 8.310 nan 0.000 0.440 178 L N 1.825 123.055 121.223 0.013 0.000 1.997 178 L HA -0.109 4.232 4.340 0.001 0.000 0.216 178 L C 2.445 179.320 176.870 0.008 0.000 1.074 178 L CA 1.982 56.853 54.840 0.053 0.000 0.763 178 L CB -0.939 41.138 42.059 0.030 0.000 0.890 178 L HN 0.334 nan 8.230 nan 0.000 0.434 179 K N -1.684 118.701 120.400 -0.025 0.000 2.057 179 K HA -0.140 4.181 4.320 0.001 0.000 0.206 179 K C 2.325 178.913 176.600 -0.020 0.000 1.050 179 K CA 1.454 57.723 56.287 -0.031 0.000 0.935 179 K CB -0.330 32.143 32.500 -0.045 0.000 0.715 179 K HN 0.272 nan 8.250 nan 0.000 0.439 180 S N 1.189 116.872 115.700 -0.029 0.000 2.368 180 S HA -0.076 4.395 4.470 0.001 0.000 0.225 180 S C 1.892 176.480 174.600 -0.019 0.000 1.030 180 S CA 0.881 59.063 58.200 -0.029 0.000 0.999 180 S CB -0.199 62.973 63.200 -0.046 0.000 0.844 180 S HN 0.209 nan 8.310 nan 0.000 0.459 181 L N 1.100 122.312 121.223 -0.017 0.000 2.265 181 L HA -0.060 4.281 4.340 0.001 0.000 0.215 181 L C 2.199 179.089 176.870 0.033 0.000 1.117 181 L CA 0.690 55.534 54.840 0.007 0.000 0.782 181 L CB -0.475 41.602 42.059 0.030 0.000 0.914 181 L HN 0.374 nan 8.230 nan 0.000 0.441 182 L N -0.335 120.906 121.223 0.030 0.000 2.187 182 L HA -0.200 4.141 4.340 0.001 0.000 0.213 182 L C 2.563 179.450 176.870 0.028 0.000 1.100 182 L CA 1.803 56.665 54.840 0.038 0.000 0.765 182 L CB -0.774 41.304 42.059 0.031 0.000 0.904 182 L HN 0.467 nan 8.230 nan 0.000 0.437 183 T N -4.092 110.472 114.554 0.017 0.000 3.129 183 T HA 0.061 4.412 4.350 0.001 0.000 0.251 183 T C 0.937 175.646 174.700 0.015 0.000 1.117 183 T CA -0.103 62.004 62.100 0.012 0.000 1.034 183 T CB 0.173 69.044 68.868 0.004 0.000 0.968 183 T HN -0.030 nan 8.240 nan 0.000 0.526 184 K N 0.000 120.414 120.400 0.023 0.000 2.780 184 K HA 0.000 4.321 4.320 0.001 0.000 0.191 184 K CA 0.000 56.302 56.287 0.026 0.000 0.838 184 K CB 0.000 32.514 32.500 0.023 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543