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 3nh7_1_O DATA FIRST_RESID 2 DATA SEQUENCE IELTQPPSVS VAPGQTARIS cSGDSLGSKY VIWYQQKPGQ APVLVIYDDS DATA SEQUENCE NRPSGIPERF SGSNSGNTAT LTISGTQAED EADYYcSTFT MSGNGTVFGG DATA SEQUENCE GTKLTVLGQP KAAPSVTLFP PSSEELQANK ATLVcLISDF YPGAVTVAWK DATA SEQUENCE ADSSPVKAGV ETTTPSKQSN NKYAASSYLS LTPEQWKSHR SYScQVTHEG DATA SEQUENCE STVEKTVAPT 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.130 176.117 0.022 0.000 1.063 2 I CA 0.000 61.316 61.300 0.027 0.000 1.566 2 I CB 0.000 38.016 38.000 0.027 0.000 1.214 3 E N 1.475 121.686 120.200 0.019 0.000 2.367 3 E HA 0.351 4.701 4.350 0.000 0.000 0.292 3 E C -1.799 174.813 176.600 0.021 0.000 0.900 3 E CA -0.555 55.859 56.400 0.024 0.000 0.807 3 E CB 1.370 31.086 29.700 0.026 0.000 1.337 3 E HN -0.036 nan 8.360 nan 0.000 0.394 4 L N 2.824 124.062 121.223 0.025 0.000 2.289 4 L HA 0.439 4.779 4.340 0.000 0.000 0.285 4 L C 0.233 177.125 176.870 0.036 0.000 1.049 4 L CA -0.144 54.706 54.840 0.017 0.000 0.804 4 L CB 1.560 43.616 42.059 -0.005 0.000 1.195 4 L HN 0.429 nan 8.230 nan 0.000 0.428 5 T N 3.807 118.381 114.554 0.032 0.000 2.791 5 T HA 0.555 4.905 4.350 0.000 0.000 0.288 5 T C -0.309 174.423 174.700 0.052 0.000 0.999 5 T CA -0.527 61.598 62.100 0.042 0.000 0.952 5 T CB 0.948 69.837 68.868 0.034 0.000 0.938 5 T HN 0.463 nan 8.240 nan 0.000 0.444 6 Q N 3.300 123.138 119.800 0.062 0.000 2.345 6 Q HA 0.465 4.805 4.340 0.000 0.000 0.268 6 Q C -2.405 173.626 176.000 0.052 0.000 1.054 6 Q CA -2.344 53.506 55.803 0.077 0.000 0.835 6 Q CB 1.965 30.762 28.738 0.097 0.000 1.339 6 Q HN 0.384 nan 8.270 nan 0.000 0.447 7 P HA 0.082 nan 4.420 nan 0.000 0.271 7 P C -2.349 174.955 177.300 0.006 0.000 1.216 7 P CA -1.243 61.867 63.100 0.016 0.000 0.776 7 P CB 0.662 32.365 31.700 0.005 0.000 0.881 8 P HA -0.064 nan 4.420 nan 0.000 0.221 8 P C 0.383 177.663 177.300 -0.034 0.000 1.150 8 P CA 1.250 64.339 63.100 -0.018 0.000 0.800 8 P CB 0.205 31.890 31.700 -0.025 0.000 0.787 9 S N -2.171 113.500 115.700 -0.048 0.000 2.537 9 S HA 0.586 5.056 4.470 0.000 0.000 0.270 9 S C -1.430 173.127 174.600 -0.071 0.000 1.142 9 S CA -0.705 57.457 58.200 -0.064 0.000 0.870 9 S CB 1.603 64.741 63.200 -0.103 0.000 1.112 9 S HN -0.223 nan 8.310 nan 0.000 0.466 10 V N 2.303 122.179 119.914 -0.062 0.000 2.932 10 V HA 0.864 4.984 4.120 0.000 0.000 0.307 10 V C -0.627 175.427 176.094 -0.068 0.000 1.147 10 V CA -0.203 62.058 62.300 -0.064 0.000 0.951 10 V CB 2.182 33.976 31.823 -0.048 0.000 1.031 10 V HN 1.331 nan 8.190 nan 0.000 0.426 11 S N 3.064 118.719 115.700 -0.075 0.000 2.549 11 S HA 0.963 5.433 4.470 0.000 0.000 0.280 11 S C -0.993 173.580 174.600 -0.045 0.000 1.109 11 S CA -0.658 57.503 58.200 -0.065 0.000 0.905 11 S CB 2.043 65.187 63.200 -0.093 0.000 1.081 11 S HN 1.530 nan 8.310 nan 0.000 0.477 12 V N -0.822 119.077 119.914 -0.025 0.000 3.007 12 V HA 0.985 5.105 4.120 0.000 0.000 0.311 12 V C 0.202 176.299 176.094 0.005 0.000 1.120 12 V CA -0.985 61.302 62.300 -0.021 0.000 0.980 12 V CB 0.954 32.753 31.823 -0.041 0.000 1.033 12 V HN 1.452 nan 8.190 nan 0.000 0.429 13 A N 3.584 126.406 122.820 0.004 0.000 2.371 13 A HA 0.759 5.079 4.320 0.000 0.000 0.257 13 A C -2.246 175.342 177.584 0.007 0.000 1.089 13 A CA -1.471 50.576 52.037 0.017 0.000 0.794 13 A CB -0.292 18.716 19.000 0.013 0.000 1.029 13 A HN 0.817 nan 8.150 nan 0.000 0.488 14 P HA 0.170 nan 4.420 nan 0.000 0.262 14 P C 0.965 178.261 177.300 -0.006 0.000 1.182 14 P CA 1.689 64.795 63.100 0.010 0.000 0.761 14 P CB 0.641 32.352 31.700 0.018 0.000 0.795 15 G N 2.117 110.906 108.800 -0.019 0.000 2.279 15 G HA2 -0.227 3.733 3.960 0.000 0.000 0.223 15 G HA3 -0.227 3.733 3.960 0.000 0.000 0.223 15 G C 0.275 175.149 174.900 -0.044 0.000 1.015 15 G CA -0.187 44.896 45.100 -0.029 0.000 0.621 15 G HN 0.567 nan 8.290 nan 0.000 0.506 16 Q N 0.735 120.510 119.800 -0.043 0.000 2.318 16 Q HA 0.598 4.938 4.340 0.000 0.000 0.222 16 Q C 0.230 176.183 176.000 -0.079 0.000 1.003 16 Q CA 0.325 56.096 55.803 -0.053 0.000 0.936 16 Q CB 0.639 29.353 28.738 -0.041 0.000 1.204 16 Q HN 0.248 nan 8.270 nan 0.000 0.524 17 T N 0.894 115.396 114.554 -0.086 0.000 2.889 17 T HA 0.527 4.877 4.350 0.000 0.000 0.291 17 T C -0.775 173.850 174.700 -0.124 0.000 0.995 17 T CA -0.512 61.518 62.100 -0.117 0.000 1.092 17 T CB 0.947 69.750 68.868 -0.107 0.000 0.954 17 T HN 0.575 nan 8.240 nan 0.000 0.506 18 A N 3.617 126.337 122.820 -0.166 0.000 2.330 18 A HA 0.723 5.043 4.320 0.000 0.000 0.327 18 A C -0.098 177.368 177.584 -0.197 0.000 1.155 18 A CA -0.829 51.107 52.037 -0.169 0.000 0.803 18 A CB 0.790 19.677 19.000 -0.189 0.000 1.208 18 A HN 0.806 nan 8.150 nan 0.000 0.477 19 R N 1.823 122.228 120.500 -0.158 0.000 2.409 19 R HA 0.542 4.882 4.340 0.000 0.000 0.313 19 R C -1.366 174.850 176.300 -0.141 0.000 0.953 19 R CA -0.183 55.822 56.100 -0.159 0.000 0.849 19 R CB 1.564 31.798 30.300 -0.110 0.000 1.171 19 R HN 0.701 nan 8.270 nan 0.000 0.458 20 I N 2.557 123.012 120.570 -0.192 0.000 2.362 20 I HA 0.225 4.395 4.170 0.000 0.000 0.289 20 I C 0.327 176.465 176.117 0.035 0.000 0.994 20 I CA -0.447 60.795 61.300 -0.096 0.000 1.158 20 I CB 1.867 39.783 38.000 -0.139 0.000 1.315 20 I HN 0.597 nan 8.210 nan 0.000 0.451 21 S N 5.054 120.828 115.700 0.124 0.000 2.690 21 S HA 0.666 5.136 4.470 0.000 0.000 0.291 21 S C -0.619 174.145 174.600 0.274 0.000 1.138 21 S CA -0.659 57.654 58.200 0.187 0.000 1.013 21 S CB 2.054 65.309 63.200 0.091 0.000 1.053 21 S HN 0.766 nan 8.310 nan 0.000 0.539 22 c N 2.815 121.558 118.600 0.239 0.000 2.727 22 c HA 0.776 5.346 4.570 0.000 0.000 0.369 22 c C -0.619 173.515 174.090 0.074 0.000 1.067 22 c CA 0.050 56.460 56.329 0.134 0.000 1.273 22 c CB 0.095 42.626 42.510 0.035 0.000 1.778 22 c HN 1.204 nan 8.230 nan 0.000 0.467 23 S N 4.310 120.037 115.700 0.045 0.000 2.570 23 S HA 1.016 5.486 4.470 0.000 0.000 0.286 23 S C -0.411 174.198 174.600 0.016 0.000 1.099 23 S CA 0.089 58.307 58.200 0.029 0.000 0.913 23 S CB 1.881 65.100 63.200 0.032 0.000 1.085 23 S HN 2.033 nan 8.310 nan 0.000 0.480 24 G N 0.381 109.186 108.800 0.009 0.000 2.506 24 G HA2 0.478 4.438 3.960 0.000 0.000 0.292 24 G HA3 0.478 4.438 3.960 0.000 0.000 0.292 24 G C -2.125 172.776 174.900 0.002 0.000 1.425 24 G CA -0.904 44.200 45.100 0.006 0.000 0.788 24 G HN 0.627 nan 8.290 nan 0.000 0.490 25 D N 0.958 121.360 120.400 0.003 0.000 2.479 25 D HA 0.351 4.991 4.640 0.000 0.000 0.257 25 D C 1.014 177.310 176.300 -0.007 0.000 1.230 25 D CA 1.547 55.547 54.000 -0.000 0.000 0.912 25 D CB 0.538 41.340 40.800 0.003 0.000 1.130 25 D HN 0.625 nan 8.370 nan 0.000 0.515 26 S N 0.645 116.338 115.700 -0.012 0.000 3.561 26 S HA -0.229 4.241 4.470 0.000 0.000 0.318 26 S C 1.376 175.957 174.600 -0.032 0.000 1.181 26 S CA 0.022 58.209 58.200 -0.022 0.000 0.916 26 S CB -1.321 61.866 63.200 -0.022 0.000 0.966 26 S HN 0.610 nan 8.310 nan 0.000 0.550 27 L N 0.786 121.994 121.223 -0.026 0.000 2.081 27 L HA -0.174 4.166 4.340 0.000 0.000 0.212 27 L C 2.378 179.213 176.870 -0.060 0.000 1.080 27 L CA 2.202 57.021 54.840 -0.034 0.000 0.754 27 L CB -0.950 41.096 42.059 -0.020 0.000 0.893 27 L HN 0.649 nan 8.230 nan 0.000 0.433 28 G N -1.603 107.162 108.800 -0.058 0.000 2.708 28 G HA2 -0.181 3.779 3.960 0.000 0.000 0.210 28 G HA3 -0.181 3.779 3.960 0.000 0.000 0.210 28 G C 1.318 176.142 174.900 -0.127 0.000 1.141 28 G CA 0.744 45.793 45.100 -0.085 0.000 0.788 28 G HN 0.566 nan 8.290 nan 0.000 0.531 29 S N -1.069 114.563 115.700 -0.113 0.000 2.572 29 S HA 0.368 4.838 4.470 0.000 0.000 0.228 29 S C 0.486 174.990 174.600 -0.161 0.000 0.963 29 S CA -0.533 57.587 58.200 -0.132 0.000 0.939 29 S CB 0.366 63.517 63.200 -0.082 0.000 0.804 29 S HN 0.272 nan 8.310 nan 0.000 0.480 30 K N 0.545 120.842 120.400 -0.171 0.000 2.375 30 K HA 0.417 4.737 4.320 0.000 0.000 0.249 30 K C -1.671 174.815 176.600 -0.189 0.000 0.942 30 K CA -0.739 55.467 56.287 -0.136 0.000 0.806 30 K CB 1.392 33.862 32.500 -0.050 0.000 1.227 30 K HN 0.140 nan 8.250 nan 0.000 0.430 31 Y N 0.824 121.112 120.300 -0.021 0.000 2.359 31 Y HA 0.174 4.724 4.550 -0.000 0.000 0.334 31 Y C 0.257 176.151 175.900 -0.009 0.000 1.058 31 Y CA -0.474 57.625 58.100 -0.002 0.000 1.244 31 Y CB 1.078 39.544 38.460 0.010 0.000 1.187 31 Y HN 0.154 nan 8.280 nan 0.000 0.510 32 V N 5.563 125.550 119.914 0.120 0.000 2.630 32 V HA 0.446 4.566 4.120 0.000 0.000 0.305 32 V C -0.094 175.999 176.094 -0.003 0.000 1.046 32 V CA -0.900 61.395 62.300 -0.009 0.000 0.934 32 V CB 1.712 33.495 31.823 -0.066 0.000 1.003 32 V HN 0.520 nan 8.190 nan 0.000 0.451 33 I N 1.971 122.446 120.570 -0.159 0.000 2.608 33 I HA 0.503 4.673 4.170 0.000 0.000 0.295 33 I C -1.360 174.567 176.117 -0.317 0.000 1.049 33 I CA -0.497 60.726 61.300 -0.129 0.000 1.063 33 I CB 2.132 40.061 38.000 -0.119 0.000 1.248 33 I HN 0.640 nan 8.210 nan 0.000 0.424 34 W N 3.882 125.035 121.300 -0.244 0.000 2.785 34 W HA 0.591 5.251 4.660 0.000 0.000 0.333 34 W C -1.097 175.244 176.519 -0.296 0.000 1.062 34 W CA -0.379 56.891 57.345 -0.124 0.000 1.233 34 W CB 1.498 30.985 29.460 0.045 0.000 1.413 34 W HN 0.231 nan 8.180 nan 0.000 0.489 35 Y N 1.181 121.794 120.300 0.522 0.000 2.429 35 Y HA 0.379 4.929 4.550 0.000 0.000 0.342 35 Y C 0.114 176.222 175.900 0.346 0.000 1.004 35 Y CA -1.371 56.952 58.100 0.372 0.000 1.075 35 Y CB 1.855 40.496 38.460 0.301 0.000 1.214 35 Y HN 0.332 nan 8.280 nan 0.000 0.455 36 Q N 3.297 123.270 119.800 0.289 0.000 2.256 36 Q HA 0.401 4.741 4.340 0.000 0.000 0.257 36 Q C -1.363 174.619 176.000 -0.031 0.000 0.936 36 Q CA -0.807 54.949 55.803 -0.079 0.000 0.903 36 Q CB 1.715 30.393 28.738 -0.099 0.000 1.263 36 Q HN 0.817 nan 8.270 nan 0.000 0.440 37 Q N 3.674 123.404 119.800 -0.117 0.000 2.275 37 Q HA 0.356 4.696 4.340 0.000 0.000 0.266 37 Q C -1.599 174.373 176.000 -0.047 0.000 1.002 37 Q CA -0.605 55.188 55.803 -0.016 0.000 0.761 37 Q CB 1.560 30.352 28.738 0.090 0.000 1.255 37 Q HN 0.593 nan 8.270 nan 0.000 0.446 38 K N 3.874 124.259 120.400 -0.025 0.000 2.110 38 K HA 0.485 4.805 4.320 0.000 0.000 0.263 38 K C -2.391 174.215 176.600 0.011 0.000 0.975 38 K CA -1.990 54.292 56.287 -0.007 0.000 0.895 38 K CB 0.949 33.452 32.500 0.005 0.000 1.060 38 K HN 0.471 nan 8.250 nan 0.000 0.448 39 P HA -0.146 nan 4.420 nan 0.000 0.261 39 P C 0.608 177.921 177.300 0.022 0.000 1.165 39 P CA 1.090 64.208 63.100 0.031 0.000 0.759 39 P CB 0.187 31.913 31.700 0.044 0.000 0.772 40 G N 1.905 110.714 108.800 0.016 0.000 2.159 40 G HA2 -0.206 3.754 3.960 0.000 0.000 0.256 40 G HA3 -0.206 3.754 3.960 0.000 0.000 0.256 40 G C -0.076 174.825 174.900 0.001 0.000 0.977 40 G CA 0.512 45.617 45.100 0.009 0.000 0.652 40 G HN 0.812 nan 8.290 nan 0.000 0.531 41 Q N -1.422 118.376 119.800 -0.003 0.000 2.565 41 Q HA 0.811 5.151 4.340 0.000 0.000 0.294 41 Q C -0.150 175.837 176.000 -0.021 0.000 1.005 41 Q CA -0.633 55.165 55.803 -0.009 0.000 0.771 41 Q CB 1.045 29.782 28.738 -0.001 0.000 1.486 41 Q HN 1.291 nan 8.270 nan 0.000 0.422 42 A N 1.021 123.826 122.820 -0.025 0.000 2.386 42 A HA 0.580 4.900 4.320 0.000 0.000 0.248 42 A C -2.217 175.347 177.584 -0.033 0.000 1.082 42 A CA -0.975 51.035 52.037 -0.045 0.000 0.789 42 A CB -0.561 18.416 19.000 -0.039 0.000 1.025 42 A HN 0.538 nan 8.150 nan 0.000 0.490 43 P HA 0.351 nan 4.420 nan 0.000 0.271 43 P C -0.959 176.382 177.300 0.068 0.000 1.233 43 P CA -0.162 62.933 63.100 -0.010 0.000 0.789 43 P CB 0.612 32.232 31.700 -0.133 0.000 0.951 44 V N 2.538 122.554 119.914 0.171 0.000 2.577 44 V HA 0.186 4.306 4.120 0.000 0.000 0.303 44 V C 0.010 176.278 176.094 0.290 0.000 1.042 44 V CA -0.905 61.499 62.300 0.172 0.000 0.872 44 V CB 1.933 33.802 31.823 0.076 0.000 0.998 44 V HN 0.472 nan 8.190 nan 0.000 0.423 45 L N 6.006 127.404 121.223 0.292 0.000 2.534 45 L HA 0.106 4.446 4.340 0.000 0.000 0.271 45 L C 1.019 177.935 176.870 0.078 0.000 1.178 45 L CA 0.688 55.643 54.840 0.191 0.000 0.907 45 L CB 1.267 43.427 42.059 0.168 0.000 1.164 45 L HN 0.784 nan 8.230 nan 0.000 0.482 46 V N 3.625 123.560 119.914 0.035 0.000 3.484 46 V HA 0.399 4.519 4.120 0.000 0.000 0.252 46 V C 0.692 176.799 176.094 0.021 0.000 1.282 46 V CA 0.031 62.308 62.300 -0.037 0.000 1.104 46 V CB 0.664 32.386 31.823 -0.169 0.000 0.868 46 V HN 0.578 nan 8.190 nan 0.000 0.457 47 I N 0.045 120.672 120.570 0.096 0.000 2.722 47 I HA 0.450 4.620 4.170 0.000 0.000 0.292 47 I C -0.063 176.150 176.117 0.161 0.000 1.267 47 I CA -0.657 60.707 61.300 0.107 0.000 1.036 47 I CB 2.534 40.607 38.000 0.122 0.000 1.281 47 I HN 0.297 nan 8.210 nan 0.000 0.423 48 Y N 2.593 122.933 120.300 0.066 0.000 2.736 48 Y HA 0.463 5.013 4.550 0.000 0.000 0.272 48 Y C 0.269 176.197 175.900 0.047 0.000 1.118 48 Y CA -0.155 57.962 58.100 0.029 0.000 1.248 48 Y CB -0.082 38.378 38.460 0.001 0.000 1.437 48 Y HN 0.260 nan 8.280 nan 0.000 0.481 49 D N 1.492 121.917 120.400 0.042 0.000 2.539 49 D HA 0.068 4.708 4.640 0.000 0.000 0.276 49 D C 0.779 177.179 176.300 0.167 0.000 1.206 49 D CA 0.256 54.332 54.000 0.127 0.000 1.081 49 D CB 0.488 41.274 40.800 -0.024 0.000 1.142 49 D HN 0.294 nan 8.370 nan 0.000 0.595 50 D N -0.730 119.864 120.400 0.324 0.000 2.311 50 D HA -0.122 4.518 4.640 0.000 0.000 0.212 50 D C 0.573 176.954 176.300 0.135 0.000 0.972 50 D CA 0.888 55.014 54.000 0.211 0.000 0.887 50 D CB -0.035 40.850 40.800 0.143 0.000 0.915 50 D HN 0.224 nan 8.370 nan 0.000 0.497 51 S N -1.136 114.585 115.700 0.035 0.000 3.022 51 S HA 0.123 4.593 4.470 0.000 0.000 0.247 51 S C -0.371 174.145 174.600 -0.140 0.000 0.845 51 S CA -0.832 57.352 58.200 -0.028 0.000 1.104 51 S CB -0.669 62.528 63.200 -0.006 0.000 1.228 51 S HN 0.034 nan 8.310 nan 0.000 0.532 52 N N 1.450 119.942 118.700 -0.346 0.000 2.473 52 N HA 0.421 5.161 4.740 0.000 0.000 0.291 52 N C -0.783 174.449 175.510 -0.464 0.000 1.083 52 N CA -0.710 52.005 53.050 -0.560 0.000 0.951 52 N CB 1.149 38.871 38.487 -1.275 0.000 1.164 52 N HN 0.187 nan 8.380 nan 0.000 0.480 53 R N 1.859 122.237 120.500 -0.203 0.000 2.338 53 R HA 0.362 4.702 4.340 0.000 0.000 0.317 53 R C -2.327 174.043 176.300 0.116 0.000 0.968 53 R CA -1.638 54.447 56.100 -0.025 0.000 0.849 53 R CB 1.254 31.564 30.300 0.016 0.000 1.128 53 R HN 0.370 nan 8.270 nan 0.000 0.448 54 P HA -0.066 nan 4.420 nan 0.000 0.268 54 P C -0.245 177.130 177.300 0.125 0.000 1.205 54 P CA -0.089 63.156 63.100 0.242 0.000 0.771 54 P CB 0.829 32.633 31.700 0.173 0.000 0.858 55 S N 2.212 117.978 115.700 0.109 0.000 2.673 55 S HA 0.235 4.705 4.470 0.000 0.000 0.308 55 S C 1.333 175.967 174.600 0.057 0.000 1.246 55 S CA 0.877 59.120 58.200 0.071 0.000 1.077 55 S CB -1.333 61.902 63.200 0.059 0.000 0.814 55 S HN 0.957 nan 8.310 nan 0.000 0.503 56 G N 3.621 112.451 108.800 0.051 0.000 2.211 56 G HA2 -0.162 3.798 3.960 0.000 0.000 0.201 56 G HA3 -0.162 3.798 3.960 0.000 0.000 0.201 56 G C -0.083 174.840 174.900 0.038 0.000 0.997 56 G CA -0.083 45.043 45.100 0.043 0.000 0.652 56 G HN 0.692 nan 8.290 nan 0.000 0.500 57 I N 2.712 123.302 120.570 0.034 0.000 2.365 57 I HA 0.390 4.560 4.170 0.000 0.000 0.291 57 I C -1.739 174.432 176.117 0.090 0.000 1.004 57 I CA -3.299 58.007 61.300 0.010 0.000 1.311 57 I CB 0.659 38.623 38.000 -0.060 0.000 1.401 57 I HN -0.109 nan 8.210 nan 0.000 0.491 58 P HA 0.120 nan 4.420 nan 0.000 0.269 58 P C 0.639 178.068 177.300 0.216 0.000 1.209 58 P CA -0.152 63.068 63.100 0.200 0.000 0.776 58 P CB 0.632 32.479 31.700 0.246 0.000 0.876 59 E N 1.371 121.639 120.200 0.112 0.000 2.209 59 E HA -0.238 4.112 4.350 0.000 0.000 0.196 59 E C 1.871 178.494 176.600 0.038 0.000 0.993 59 E CA 0.733 57.174 56.400 0.068 0.000 0.819 59 E CB -0.128 29.591 29.700 0.031 0.000 0.745 59 E HN 0.396 nan 8.360 nan 0.000 0.477 60 R N 0.134 120.642 120.500 0.012 0.000 2.140 60 R HA -0.160 4.180 4.340 0.000 0.000 0.250 60 R C 0.184 176.336 176.300 -0.247 0.000 1.150 60 R CA 1.012 57.030 56.100 -0.136 0.000 0.966 60 R CB -0.212 29.965 30.300 -0.204 0.000 0.869 60 R HN 0.026 nan 8.270 nan 0.000 0.445 61 F N 0.104 120.017 119.950 -0.063 0.000 2.412 61 F HA 0.144 4.671 4.527 0.000 0.000 0.348 61 F C 0.583 176.317 175.800 -0.109 0.000 1.102 61 F CA -0.082 57.857 58.000 -0.102 0.000 1.196 61 F CB 1.478 40.434 39.000 -0.074 0.000 1.144 61 F HN -0.036 nan 8.300 nan 0.000 0.541 62 S N 1.033 116.729 115.700 -0.005 0.000 2.596 62 S HA 0.927 5.397 4.470 0.000 0.000 0.270 62 S C -0.802 173.726 174.600 -0.119 0.000 1.155 62 S CA -0.755 57.416 58.200 -0.047 0.000 0.827 62 S CB 1.710 64.874 63.200 -0.059 0.000 1.130 62 S HN 0.993 nan 8.310 nan 0.000 0.467 63 G N 0.127 108.874 108.800 -0.089 0.000 2.659 63 G HA2 0.743 4.703 3.960 0.000 0.000 0.296 63 G HA3 0.743 4.703 3.960 0.000 0.000 0.296 63 G C -0.905 173.992 174.900 -0.004 0.000 1.369 63 G CA -0.315 44.731 45.100 -0.090 0.000 0.937 63 G HN 1.618 nan 8.290 nan 0.000 0.485 64 S N -0.446 115.272 115.700 0.030 0.000 2.618 64 S HA 0.757 5.227 4.470 0.000 0.000 0.277 64 S C -1.069 173.580 174.600 0.081 0.000 1.138 64 S CA -1.006 57.219 58.200 0.042 0.000 0.844 64 S CB 2.291 65.495 63.200 0.006 0.000 1.127 64 S HN 0.861 nan 8.310 nan 0.000 0.474 65 N N -0.044 118.684 118.700 0.047 0.000 2.503 65 N HA 0.530 5.270 4.740 0.000 0.000 0.287 65 N C -1.605 173.901 175.510 -0.007 0.000 1.096 65 N CA -0.175 52.897 53.050 0.036 0.000 0.936 65 N CB 1.628 40.131 38.487 0.028 0.000 1.570 65 N HN 1.030 nan 8.380 nan 0.000 0.504 66 S N 2.060 117.757 115.700 -0.004 0.000 2.587 66 S HA 0.781 5.251 4.470 0.000 0.000 0.269 66 S C 0.563 175.155 174.600 -0.013 0.000 1.154 66 S CA 0.097 58.285 58.200 -0.020 0.000 0.824 66 S CB 1.229 64.419 63.200 -0.016 0.000 1.118 66 S HN 1.086 nan 8.310 nan 0.000 0.462 67 G N 2.507 111.296 108.800 -0.019 0.000 2.565 67 G HA2 -0.305 3.655 3.960 0.000 0.000 0.295 67 G HA3 -0.305 3.655 3.960 0.000 0.000 0.295 67 G C 0.173 175.065 174.900 -0.013 0.000 1.165 67 G CA 0.620 45.711 45.100 -0.014 0.000 0.977 67 G HN 1.025 nan 8.290 nan 0.000 0.546 68 N N 1.538 120.236 118.700 -0.004 0.000 2.204 68 N HA 0.299 5.039 4.740 0.000 0.000 0.219 68 N C -0.291 175.226 175.510 0.010 0.000 1.151 68 N CA 0.905 53.955 53.050 -0.001 0.000 0.867 68 N CB 0.889 39.377 38.487 0.002 0.000 1.043 68 N HN 0.534 nan 8.380 nan 0.000 0.516 69 T N 0.195 114.760 114.554 0.018 0.000 2.881 69 T HA 0.688 5.038 4.350 0.000 0.000 0.290 69 T C -0.713 174.029 174.700 0.070 0.000 1.000 69 T CA -0.651 61.475 62.100 0.043 0.000 0.978 69 T CB 2.345 71.237 68.868 0.041 0.000 0.997 69 T HN 0.065 nan 8.240 nan 0.000 0.443 70 A N 2.501 125.396 122.820 0.125 0.000 2.350 70 A HA 0.850 5.170 4.320 0.000 0.000 0.324 70 A C -0.186 177.612 177.584 0.356 0.000 1.118 70 A CA -0.722 51.446 52.037 0.219 0.000 0.783 70 A CB 1.059 20.189 19.000 0.218 0.000 1.236 70 A HN 0.694 nan 8.150 nan 0.000 0.457 71 T N 2.309 117.029 114.554 0.276 0.000 2.879 71 T HA 0.462 4.812 4.350 0.000 0.000 0.290 71 T C -1.003 173.569 174.700 -0.215 0.000 0.993 71 T CA -0.287 61.864 62.100 0.085 0.000 0.975 71 T CB 1.114 69.981 68.868 -0.002 0.000 0.981 71 T HN 0.560 nan 8.240 nan 0.000 0.439 72 L N 4.006 124.810 121.223 -0.698 0.000 2.264 72 L HA 0.612 4.952 4.340 0.000 0.000 0.289 72 L C -0.309 176.241 176.870 -0.533 0.000 1.044 72 L CA 0.256 54.513 54.840 -0.971 0.000 0.807 72 L CB 0.797 41.841 42.059 -1.691 0.000 1.192 72 L HN 0.671 nan 8.230 nan 0.000 0.425 73 T N 6.460 120.783 114.554 -0.386 0.000 2.786 73 T HA 0.578 4.928 4.350 0.000 0.000 0.283 73 T C -0.117 174.381 174.700 -0.336 0.000 0.992 73 T CA -0.154 61.769 62.100 -0.296 0.000 0.954 73 T CB 0.826 69.572 68.868 -0.204 0.000 0.934 73 T HN 0.409 nan 8.240 nan 0.000 0.440 74 I N 3.413 123.750 120.570 -0.388 0.000 2.405 74 I HA 0.284 4.454 4.170 0.000 0.000 0.280 74 I C 0.888 176.786 176.117 -0.364 0.000 1.027 74 I CA -0.746 60.231 61.300 -0.539 0.000 1.161 74 I CB 1.211 38.824 38.000 -0.645 0.000 1.300 74 I HN 0.681 nan 8.210 nan 0.000 0.463 75 S N 4.203 119.719 115.700 -0.306 0.000 2.600 75 S HA 0.383 4.853 4.470 0.000 0.000 0.265 75 S C 1.056 175.545 174.600 -0.186 0.000 1.325 75 S CA 0.023 58.103 58.200 -0.200 0.000 1.002 75 S CB 1.303 64.414 63.200 -0.148 0.000 0.921 75 S HN 1.004 nan 8.310 nan 0.000 0.554 76 G N 2.443 111.167 108.800 -0.126 0.000 2.066 76 G HA2 -0.107 3.853 3.960 0.000 0.000 0.238 76 G HA3 -0.107 3.853 3.960 0.000 0.000 0.238 76 G C 0.280 175.117 174.900 -0.105 0.000 0.641 76 G CA 0.495 45.538 45.100 -0.095 0.000 1.049 76 G HN 1.476 nan 8.290 nan 0.000 0.369 77 T N -0.600 113.889 114.554 -0.108 0.000 2.899 77 T HA 0.691 5.041 4.350 0.000 0.000 0.284 77 T C 0.043 174.717 174.700 -0.043 0.000 1.004 77 T CA -0.660 61.375 62.100 -0.108 0.000 1.043 77 T CB 2.177 70.973 68.868 -0.120 0.000 1.013 77 T HN 0.558 nan 8.240 nan 0.000 0.518 78 Q N 0.418 120.211 119.800 -0.012 0.000 2.496 78 Q HA 0.592 4.932 4.340 0.000 0.000 0.286 78 Q C 1.322 177.353 176.000 0.052 0.000 1.103 78 Q CA -1.041 54.776 55.803 0.023 0.000 0.813 78 Q CB 1.812 30.568 28.738 0.030 0.000 1.444 78 Q HN 0.791 nan 8.270 nan 0.000 0.443 79 A N 0.853 123.707 122.820 0.057 0.000 1.948 79 A HA -0.260 4.060 4.320 0.000 0.000 0.220 79 A C 1.689 179.326 177.584 0.087 0.000 1.177 79 A CA 2.252 54.333 52.037 0.072 0.000 0.636 79 A CB -0.593 18.445 19.000 0.064 0.000 0.815 79 A HN 0.830 nan 8.150 nan 0.000 0.449 80 E N -0.636 119.616 120.200 0.088 0.000 2.478 80 E HA -0.167 4.183 4.350 0.000 0.000 0.198 80 E C 0.217 176.904 176.600 0.146 0.000 1.046 80 E CA 1.041 57.503 56.400 0.103 0.000 0.870 80 E CB -0.262 29.494 29.700 0.095 0.000 0.818 80 E HN 0.521 nan 8.360 nan 0.000 0.527 81 D N 1.411 121.909 120.400 0.165 0.000 2.348 81 D HA 0.008 4.648 4.640 0.000 0.000 0.211 81 D C -0.135 176.327 176.300 0.270 0.000 0.998 81 D CA 0.224 54.379 54.000 0.259 0.000 0.873 81 D CB 0.066 40.983 40.800 0.195 0.000 0.925 81 D HN 0.315 nan 8.370 nan 0.000 0.524 82 E N 0.808 121.112 120.200 0.174 0.000 2.493 82 E HA 0.266 4.616 4.350 0.000 0.000 0.255 82 E C -0.172 176.491 176.600 0.105 0.000 0.999 82 E CA 0.162 56.651 56.400 0.148 0.000 0.934 82 E CB 0.651 30.419 29.700 0.114 0.000 0.940 82 E HN 0.113 nan 8.360 nan 0.000 0.473 83 A N 4.063 126.932 122.820 0.081 0.000 2.456 83 A HA 0.276 4.596 4.320 0.000 0.000 0.294 83 A C -1.651 175.849 177.584 -0.140 0.000 1.057 83 A CA -0.969 51.014 52.037 -0.090 0.000 0.623 83 A CB 1.112 19.944 19.000 -0.281 0.000 1.338 83 A HN 0.465 nan 8.150 nan 0.000 0.464 84 D N 0.567 120.847 120.400 -0.200 0.000 2.225 84 D HA 0.561 5.201 4.640 0.000 0.000 0.248 84 D C -1.351 174.728 176.300 -0.369 0.000 1.096 84 D CA 0.921 54.803 54.000 -0.196 0.000 0.863 84 D CB 0.632 41.373 40.800 -0.098 0.000 1.156 84 D HN 0.339 nan 8.370 nan 0.000 0.450 85 Y N 1.380 121.656 120.300 -0.039 0.000 2.335 85 Y HA 0.352 4.902 4.550 -0.000 0.000 0.338 85 Y C -0.440 175.492 175.900 0.053 0.000 0.977 85 Y CA -0.850 57.337 58.100 0.144 0.000 1.114 85 Y CB 1.072 39.669 38.460 0.228 0.000 1.182 85 Y HN 0.249 nan 8.280 nan 0.000 0.463 86 Y N 2.073 122.674 120.300 0.501 0.000 2.393 86 Y HA 0.508 5.058 4.550 0.000 0.000 0.341 86 Y C 0.409 176.474 175.900 0.275 0.000 0.988 86 Y CA -1.317 57.014 58.100 0.385 0.000 1.078 86 Y CB 1.168 39.843 38.460 0.358 0.000 1.203 86 Y HN 0.765 nan 8.280 nan 0.000 0.453 87 c N 0.594 119.177 118.600 -0.028 0.000 2.345 87 c HA 0.963 5.533 4.570 0.000 0.000 0.369 87 c C 0.164 174.167 174.090 -0.144 0.000 1.273 87 c CA -0.498 55.471 56.329 -0.600 0.000 2.310 87 c CB 0.690 42.450 42.510 -1.250 0.000 2.219 87 c HN 0.966 nan 8.230 nan 0.000 0.587 88 S N -0.533 114.998 115.700 -0.282 0.000 2.595 88 S HA 0.756 5.226 4.470 0.000 0.000 0.270 88 S C -0.973 173.502 174.600 -0.209 0.000 1.145 88 S CA -0.171 57.877 58.200 -0.253 0.000 0.825 88 S CB 1.360 64.295 63.200 -0.442 0.000 1.107 88 S HN 1.506 nan 8.310 nan 0.000 0.461 89 T N 0.479 114.935 114.554 -0.164 0.000 2.769 89 T HA 0.557 4.907 4.350 0.000 0.000 0.306 89 T C -1.983 172.740 174.700 0.038 0.000 1.400 89 T CA -0.579 61.499 62.100 -0.036 0.000 1.007 89 T CB 0.994 69.858 68.868 -0.007 0.000 1.392 89 T HN 0.989 nan 8.240 nan 0.000 0.500 90 F N 3.151 123.066 119.950 -0.059 0.000 2.472 90 F HA 0.571 5.098 4.527 0.000 0.000 0.364 90 F C 0.441 176.219 175.800 -0.036 0.000 1.090 90 F CA -0.271 57.702 58.000 -0.045 0.000 1.188 90 F CB 0.488 39.482 39.000 -0.011 0.000 1.105 90 F HN 0.427 nan 8.300 nan 0.000 0.536 91 T N 5.459 120.095 114.554 0.136 0.000 2.929 91 T HA 0.330 4.680 4.350 0.000 0.000 0.284 91 T C 0.618 175.337 174.700 0.032 0.000 1.014 91 T CA -0.758 61.429 62.100 0.145 0.000 1.051 91 T CB 1.213 70.069 68.868 -0.021 0.000 1.028 91 T HN 0.775 nan 8.240 nan 0.000 0.485 92 M N 2.951 122.699 119.600 0.246 0.000 2.505 92 M HA 0.346 4.826 4.480 0.000 0.000 0.230 92 M C 0.565 176.887 176.300 0.037 0.000 1.153 92 M CA 0.225 55.667 55.300 0.236 0.000 0.997 92 M CB 0.017 32.779 32.600 0.269 0.000 1.606 92 M HN 0.430 nan 8.290 nan 0.000 0.481 93 S N -0.443 115.241 115.700 -0.026 0.000 2.420 93 S HA 0.512 4.982 4.470 0.000 0.000 0.313 93 S C 1.042 175.599 174.600 -0.071 0.000 1.079 93 S CA 0.171 58.352 58.200 -0.032 0.000 1.104 93 S CB 0.002 63.194 63.200 -0.013 0.000 0.969 93 S HN 0.743 nan 8.310 nan 0.000 0.471 94 G N 4.673 113.439 108.800 -0.056 0.000 2.269 94 G HA2 -0.344 3.616 3.960 0.000 0.000 0.277 94 G HA3 -0.344 3.616 3.960 0.000 0.000 0.277 94 G C 0.490 175.315 174.900 -0.126 0.000 1.008 94 G CA 0.506 45.563 45.100 -0.071 0.000 0.774 94 G HN 1.009 nan 8.290 nan 0.000 0.511 95 N N -1.339 117.261 118.700 -0.167 0.000 2.708 95 N HA -0.173 4.567 4.740 0.000 0.000 0.249 95 N C 1.095 176.305 175.510 -0.500 0.000 1.097 95 N CA 2.060 54.931 53.050 -0.298 0.000 0.710 95 N CB -1.143 37.269 38.487 -0.125 0.000 1.032 95 N HN 1.452 nan 8.380 nan 0.000 0.551 96 G N -1.757 106.767 108.800 -0.459 0.000 3.019 96 G HA2 0.648 4.608 3.960 0.000 0.000 0.152 96 G HA3 0.648 4.608 3.960 0.000 0.000 0.152 96 G C -0.602 174.022 174.900 -0.459 0.000 1.320 96 G CA 0.275 45.140 45.100 -0.391 0.000 1.013 96 G HN 0.218 nan 8.290 nan 0.000 0.593 97 T N -0.885 113.508 114.554 -0.269 0.000 2.900 97 T HA 0.553 4.903 4.350 0.000 0.000 0.295 97 T C -1.354 173.209 174.700 -0.228 0.000 1.044 97 T CA -0.299 61.647 62.100 -0.257 0.000 0.995 97 T CB 2.141 70.839 68.868 -0.283 0.000 1.072 97 T HN 0.487 nan 8.240 nan 0.000 0.473 98 V N 2.911 122.681 119.914 -0.240 0.000 2.680 98 V HA 0.767 4.887 4.120 0.000 0.000 0.309 98 V C -1.654 174.303 176.094 -0.229 0.000 1.052 98 V CA -0.821 61.392 62.300 -0.144 0.000 0.908 98 V CB 1.265 33.059 31.823 -0.048 0.000 1.001 98 V HN 0.821 nan 8.190 nan 0.000 0.431 99 F N 3.507 123.461 119.950 0.007 0.000 2.492 99 F HA 0.746 5.273 4.527 -0.000 0.000 0.327 99 F C 1.082 176.920 175.800 0.064 0.000 1.079 99 F CA 0.037 58.059 58.000 0.036 0.000 0.967 99 F CB 1.869 40.872 39.000 0.004 0.000 1.169 99 F HN 0.666 nan 8.300 nan 0.000 0.472 100 G N 0.453 109.424 108.800 0.285 0.000 2.684 100 G HA2 0.326 4.286 3.960 0.000 0.000 0.255 100 G HA3 0.326 4.286 3.960 0.000 0.000 0.255 100 G C 1.016 176.094 174.900 0.296 0.000 1.219 100 G CA -0.190 45.034 45.100 0.206 0.000 0.901 100 G HN 0.943 nan 8.290 nan 0.000 0.548 101 G N -1.179 107.737 108.800 0.192 0.000 2.679 101 G HA2 0.456 4.416 3.960 0.000 0.000 0.212 101 G HA3 0.456 4.416 3.960 0.000 0.000 0.212 101 G C 1.043 176.054 174.900 0.186 0.000 1.137 101 G CA 0.933 46.146 45.100 0.188 0.000 0.787 101 G HN 1.992 nan 8.290 nan 0.000 0.534 102 G N -1.281 107.560 108.800 0.067 0.000 2.764 102 G HA2 0.248 4.208 3.960 0.000 0.000 0.686 102 G HA3 0.248 4.208 3.960 0.000 0.000 0.686 102 G C -0.178 174.591 174.900 -0.219 0.000 1.258 102 G CA 0.066 44.886 45.100 -0.466 0.000 0.846 102 G HN 1.248 nan 8.290 nan 0.000 0.596 103 T N -0.744 113.719 114.554 -0.153 0.000 2.887 103 T HA 0.709 5.059 4.350 0.000 0.000 0.288 103 T C -0.068 174.631 174.700 -0.000 0.000 1.021 103 T CA -0.169 61.913 62.100 -0.030 0.000 1.000 103 T CB 1.834 70.733 68.868 0.051 0.000 1.034 103 T HN 1.009 nan 8.240 nan 0.000 0.467 104 K N 4.650 125.047 120.400 -0.004 0.000 2.264 104 K HA 0.422 4.742 4.320 0.000 0.000 0.277 104 K C -0.633 175.991 176.600 0.040 0.000 1.067 104 K CA -0.855 55.439 56.287 0.011 0.000 0.900 104 K CB 0.605 33.087 32.500 -0.031 0.000 1.124 104 K HN 0.663 nan 8.250 nan 0.000 0.469 105 L N 4.998 126.301 121.223 0.134 0.000 2.278 105 L HA 0.240 4.580 4.340 0.000 0.000 0.287 105 L C -0.852 176.062 176.870 0.073 0.000 1.072 105 L CA 0.063 54.975 54.840 0.120 0.000 0.819 105 L CB 1.197 43.412 42.059 0.260 0.000 1.176 105 L HN 0.761 nan 8.230 nan 0.000 0.435 106 T N 4.041 118.597 114.554 0.004 0.000 2.794 106 T HA 0.326 4.676 4.350 0.000 0.000 0.280 106 T C -0.195 174.518 174.700 0.022 0.000 0.987 106 T CA -0.304 61.791 62.100 -0.009 0.000 0.993 106 T CB 1.870 70.661 68.868 -0.128 0.000 0.939 106 T HN 0.308 nan 8.240 nan 0.000 0.449 107 V N 5.675 125.633 119.914 0.073 0.000 2.288 107 V HA 0.246 4.366 4.120 0.000 0.000 0.266 107 V C 0.449 176.625 176.094 0.136 0.000 1.048 107 V CA -0.674 61.673 62.300 0.079 0.000 0.842 107 V CB 0.288 32.155 31.823 0.073 0.000 1.064 107 V HN 0.796 nan 8.190 nan 0.000 0.472 108 L N 4.699 126.008 121.223 0.143 0.000 2.841 108 L HA -0.069 4.271 4.340 0.000 0.000 0.282 108 L C 1.539 178.530 176.870 0.202 0.000 1.130 108 L CA 0.768 55.758 54.840 0.249 0.000 0.996 108 L CB -0.084 42.080 42.059 0.175 0.000 1.364 108 L HN 0.755 nan 8.230 nan 0.000 0.466 109 G N 3.506 112.440 108.800 0.225 0.000 3.159 109 G HA2 0.218 4.178 3.960 0.000 0.000 0.232 109 G HA3 0.218 4.178 3.960 0.000 0.000 0.232 109 G C 0.233 175.103 174.900 -0.051 0.000 1.116 109 G CA 0.039 45.178 45.100 0.065 0.000 0.767 109 G HN 0.703 nan 8.290 nan 0.000 0.547 110 Q N -0.808 118.939 119.800 -0.088 0.000 2.685 110 Q HA 0.508 4.848 4.340 0.000 0.000 0.301 110 Q C -3.186 172.808 176.000 -0.011 0.000 0.924 110 Q CA -1.918 53.798 55.803 -0.146 0.000 0.755 110 Q CB 0.886 29.416 28.738 -0.347 0.000 1.470 110 Q HN -0.094 nan 8.270 nan 0.000 0.434 111 P HA 0.033 nan 4.420 nan 0.000 0.271 111 P C -1.045 176.360 177.300 0.175 0.000 1.216 111 P CA -0.088 63.059 63.100 0.077 0.000 0.771 111 P CB 0.587 32.313 31.700 0.043 0.000 0.864 112 K N 2.237 122.778 120.400 0.235 0.000 2.448 112 K HA 0.405 4.725 4.320 0.000 0.000 0.278 112 K C -0.811 175.929 176.600 0.233 0.000 1.009 112 K CA -0.262 56.207 56.287 0.303 0.000 0.995 112 K CB 0.056 32.682 32.500 0.211 0.000 0.917 112 K HN 0.534 nan 8.250 nan 0.000 0.481 113 A N 3.099 126.080 122.820 0.268 0.000 2.427 113 A HA 0.621 4.941 4.320 0.000 0.000 0.298 113 A C -0.934 176.677 177.584 0.045 0.000 1.036 113 A CA -0.694 51.433 52.037 0.150 0.000 0.701 113 A CB 1.556 20.635 19.000 0.132 0.000 1.250 113 A HN 0.899 nan 8.150 nan 0.000 0.412 114 A N 3.578 126.403 122.820 0.009 0.000 2.351 114 A HA 0.765 5.085 4.320 0.000 0.000 0.257 114 A C -2.255 175.276 177.584 -0.088 0.000 1.087 114 A CA -1.255 50.725 52.037 -0.095 0.000 0.798 114 A CB -0.275 18.723 19.000 -0.003 0.000 1.033 114 A HN 0.606 nan 8.150 nan 0.000 0.488 115 P HA 0.290 nan 4.420 nan 0.000 0.279 115 P C -0.649 176.651 177.300 0.000 0.000 1.252 115 P CA -0.298 62.803 63.100 0.002 0.000 0.811 115 P CB 1.092 32.708 31.700 -0.140 0.000 1.035 116 S N 0.267 115.993 115.700 0.043 0.000 2.480 116 S HA 0.406 4.876 4.470 0.000 0.000 0.286 116 S C -0.127 174.466 174.600 -0.011 0.000 1.180 116 S CA -0.577 57.626 58.200 0.006 0.000 1.075 116 S CB 0.701 63.910 63.200 0.015 0.000 0.996 116 S HN 0.196 nan 8.310 nan 0.000 0.487 117 V N 3.522 123.405 119.914 -0.052 0.000 2.378 117 V HA 0.458 4.578 4.120 0.000 0.000 0.288 117 V C 0.059 176.087 176.094 -0.111 0.000 1.016 117 V CA -0.560 61.688 62.300 -0.086 0.000 0.840 117 V CB 1.564 33.315 31.823 -0.121 0.000 0.994 117 V HN 0.854 nan 8.190 nan 0.000 0.431 118 T N 6.343 120.821 114.554 -0.127 0.000 2.823 118 T HA 0.626 4.976 4.350 0.000 0.000 0.279 118 T C -0.692 173.839 174.700 -0.281 0.000 0.998 118 T CA -0.335 61.628 62.100 -0.228 0.000 0.994 118 T CB 1.357 70.085 68.868 -0.233 0.000 0.960 118 T HN 0.449 nan 8.240 nan 0.000 0.448 119 L N 3.964 124.963 121.223 -0.373 0.000 2.376 119 L HA 0.596 4.936 4.340 0.000 0.000 0.275 119 L C -1.620 175.047 176.870 -0.338 0.000 0.987 119 L CA -0.790 53.905 54.840 -0.242 0.000 0.828 119 L CB 0.831 42.825 42.059 -0.107 0.000 1.249 119 L HN 0.585 nan 8.230 nan 0.000 0.409 120 F N 5.788 125.753 119.950 0.025 0.000 2.436 120 F HA 0.567 5.094 4.527 -0.000 0.000 0.340 120 F C -1.773 174.014 175.800 -0.023 0.000 1.113 120 F CA -1.987 56.019 58.000 0.011 0.000 1.022 120 F CB 1.271 40.269 39.000 -0.004 0.000 1.128 120 F HN 0.341 nan 8.300 nan 0.000 0.466 121 P HA 0.232 nan 4.420 nan 0.000 0.277 121 P C -2.747 174.422 177.300 -0.219 0.000 1.276 121 P CA -1.630 61.407 63.100 -0.104 0.000 0.788 121 P CB -0.009 31.743 31.700 0.087 0.000 1.114 122 P HA 0.046 nan 4.420 nan 0.000 0.271 122 P C 0.279 177.474 177.300 -0.176 0.000 1.216 122 P CA 0.234 63.094 63.100 -0.401 0.000 0.771 122 P CB 0.065 31.366 31.700 -0.666 0.000 0.864 123 S N 1.116 116.753 115.700 -0.106 0.000 2.584 123 S HA 0.047 4.517 4.470 0.000 0.000 0.270 123 S C 1.414 176.000 174.600 -0.023 0.000 1.346 123 S CA 0.308 58.481 58.200 -0.046 0.000 1.018 123 S CB 0.232 63.401 63.200 -0.052 0.000 0.899 123 S HN 0.483 nan 8.310 nan 0.000 0.542 124 S N 0.155 115.862 115.700 0.013 0.000 2.453 124 S HA -0.107 4.363 4.470 0.000 0.000 0.231 124 S C 1.590 176.198 174.600 0.013 0.000 1.005 124 S CA 0.759 58.978 58.200 0.032 0.000 0.949 124 S CB -0.658 62.571 63.200 0.048 0.000 0.774 124 S HN 0.886 nan 8.310 nan 0.000 0.510 125 E N 1.545 121.743 120.200 -0.002 0.000 2.047 125 E HA -0.205 4.145 4.350 0.000 0.000 0.191 125 E C 2.153 178.743 176.600 -0.017 0.000 0.987 125 E CA 1.173 57.568 56.400 -0.009 0.000 0.799 125 E CB -0.286 29.405 29.700 -0.015 0.000 0.752 125 E HN 0.743 nan 8.360 nan 0.000 0.449 126 E N 0.315 120.496 120.200 -0.032 0.000 2.110 126 E HA -0.195 4.155 4.350 0.000 0.000 0.193 126 E C 2.262 178.842 176.600 -0.033 0.000 0.988 126 E CA 0.848 57.222 56.400 -0.043 0.000 0.804 126 E CB -0.027 29.632 29.700 -0.069 0.000 0.745 126 E HN 0.342 nan 8.360 nan 0.000 0.458 127 L N 0.370 121.581 121.223 -0.021 0.000 2.046 127 L HA -0.209 4.131 4.340 0.000 0.000 0.208 127 L C 2.683 179.565 176.870 0.019 0.000 1.077 127 L CA 1.295 56.140 54.840 0.009 0.000 0.747 127 L CB -0.337 41.754 42.059 0.053 0.000 0.896 127 L HN 0.211 nan 8.230 nan 0.000 0.432 128 Q N -0.570 119.240 119.800 0.016 0.000 2.364 128 Q HA -0.108 4.232 4.340 0.000 0.000 0.209 128 Q C 1.662 177.666 176.000 0.006 0.000 0.977 128 Q CA 1.060 56.871 55.803 0.015 0.000 0.885 128 Q CB 0.019 28.765 28.738 0.013 0.000 0.941 128 Q HN 0.516 nan 8.270 nan 0.000 0.464 129 A N 0.248 123.067 122.820 -0.003 0.000 2.415 129 A HA 0.065 4.385 4.320 0.000 0.000 0.248 129 A C 0.108 177.688 177.584 -0.008 0.000 1.299 129 A CA -0.234 51.798 52.037 -0.007 0.000 0.899 129 A CB 0.062 19.053 19.000 -0.015 0.000 0.997 129 A HN 0.418 nan 8.150 nan 0.000 0.506 130 N N -1.039 117.661 118.700 -0.000 0.000 2.754 130 N HA -0.145 4.595 4.740 0.000 0.000 0.248 130 N C -0.558 174.948 175.510 -0.007 0.000 1.093 130 N CA 1.331 54.383 53.050 0.003 0.000 0.699 130 N CB -0.512 37.978 38.487 0.004 0.000 1.016 130 N HN 0.541 nan 8.380 nan 0.000 0.552 131 K N -0.227 120.161 120.400 -0.020 0.000 2.495 131 K HA 0.864 5.184 4.320 0.000 0.000 0.268 131 K C -1.295 175.265 176.600 -0.066 0.000 1.008 131 K CA -0.242 56.021 56.287 -0.040 0.000 0.882 131 K CB 2.030 34.502 32.500 -0.048 0.000 1.443 131 K HN 0.177 nan 8.250 nan 0.000 0.447 132 A N 0.809 123.567 122.820 -0.104 0.000 2.480 132 A HA 0.583 4.903 4.320 0.000 0.000 0.289 132 A C -1.468 175.982 177.584 -0.223 0.000 1.044 132 A CA -0.619 51.303 52.037 -0.190 0.000 0.761 132 A CB 1.228 20.104 19.000 -0.206 0.000 1.289 132 A HN 0.434 nan 8.150 nan 0.000 0.401 133 T N 2.758 117.172 114.554 -0.233 0.000 2.841 133 T HA 0.569 4.920 4.350 0.000 0.000 0.285 133 T C -0.797 173.773 174.700 -0.217 0.000 0.991 133 T CA -0.376 61.614 62.100 -0.185 0.000 0.966 133 T CB 1.015 69.848 68.868 -0.058 0.000 0.962 133 T HN 0.401 nan 8.240 nan 0.000 0.438 134 L N 3.370 124.436 121.223 -0.262 0.000 2.289 134 L HA 0.575 4.915 4.340 0.000 0.000 0.285 134 L C -0.340 176.555 176.870 0.042 0.000 1.049 134 L CA -0.429 54.313 54.840 -0.163 0.000 0.804 134 L CB 1.560 43.476 42.059 -0.238 0.000 1.195 134 L HN 0.443 nan 8.230 nan 0.000 0.428 135 V N 2.527 122.516 119.914 0.125 0.000 2.378 135 V HA 0.302 4.422 4.120 0.000 0.000 0.288 135 V C -0.447 175.709 176.094 0.102 0.000 1.016 135 V CA -0.626 61.700 62.300 0.044 0.000 0.840 135 V CB 1.555 33.432 31.823 0.091 0.000 0.994 135 V HN 0.856 nan 8.190 nan 0.000 0.431 136 c N 7.761 126.376 118.600 0.025 0.000 2.264 136 c HA 0.631 5.201 4.570 0.000 0.000 0.322 136 c C -0.130 173.904 174.090 -0.093 0.000 1.210 136 c CA -0.622 55.674 56.329 -0.055 0.000 1.539 136 c CB -0.919 41.470 42.510 -0.201 0.000 2.167 136 c HN 0.839 nan 8.230 nan 0.000 0.463 137 L N 7.651 128.844 121.223 -0.049 0.000 2.264 137 L HA 0.554 4.894 4.340 0.000 0.000 0.289 137 L C -0.181 176.692 176.870 0.006 0.000 1.044 137 L CA -0.142 54.698 54.840 -0.001 0.000 0.807 137 L CB 0.838 42.936 42.059 0.065 0.000 1.192 137 L HN 0.531 nan 8.230 nan 0.000 0.425 138 I N 3.115 123.718 120.570 0.054 0.000 2.378 138 I HA 0.498 4.668 4.170 0.000 0.000 0.291 138 I C -0.005 176.277 176.117 0.274 0.000 0.992 138 I CA -0.089 61.272 61.300 0.102 0.000 1.154 138 I CB 1.811 39.839 38.000 0.047 0.000 1.315 138 I HN 0.670 nan 8.210 nan 0.000 0.448 139 S N 2.455 118.317 115.700 0.270 0.000 2.638 139 S HA 0.487 4.957 4.470 0.000 0.000 0.274 139 S C -0.549 174.164 174.600 0.188 0.000 1.157 139 S CA -0.786 57.543 58.200 0.216 0.000 0.826 139 S CB 2.052 65.308 63.200 0.093 0.000 1.139 139 S HN 0.687 nan 8.310 nan 0.000 0.474 140 D N -0.109 120.301 120.400 0.016 0.000 2.870 140 D HA -0.127 4.513 4.640 0.000 0.000 0.228 140 D C -0.365 175.970 176.300 0.058 0.000 1.147 140 D CA 1.525 55.525 54.000 0.000 0.000 0.757 140 D CB -1.761 39.055 40.800 0.027 0.000 1.091 140 D HN 0.592 nan 8.370 nan 0.000 0.429 141 F N -0.914 119.056 119.950 0.033 0.000 2.432 141 F HA 0.727 5.254 4.527 -0.000 0.000 0.329 141 F C -0.429 175.482 175.800 0.185 0.000 1.076 141 F CA -1.310 56.659 58.000 -0.051 0.000 1.018 141 F CB 1.324 40.154 39.000 -0.284 0.000 1.201 141 F HN -0.083 nan 8.300 nan 0.000 0.489 142 Y N 2.629 123.073 120.300 0.239 0.000 2.436 142 Y HA 0.451 5.001 4.550 0.000 0.000 0.327 142 Y C -2.975 173.160 175.900 0.392 0.000 1.138 142 Y CA -2.477 55.803 58.100 0.300 0.000 1.042 142 Y CB 2.200 40.779 38.460 0.197 0.000 1.302 142 Y HN 0.512 nan 8.280 nan 0.000 0.439 143 P HA 0.148 nan 4.420 nan 0.000 0.271 143 P C 0.028 177.234 177.300 -0.157 0.000 1.233 143 P CA 0.092 62.713 63.100 -0.799 0.000 0.789 143 P CB 0.746 32.056 31.700 -0.650 0.000 0.951 144 G N 0.117 108.543 108.800 -0.624 0.000 3.213 144 G HA2 0.439 4.399 3.960 0.000 0.000 0.263 144 G HA3 0.439 4.399 3.960 0.000 0.000 0.263 144 G C -0.185 174.628 174.900 -0.145 0.000 0.829 144 G CA -0.038 44.657 45.100 -0.676 0.000 1.983 144 G HN 0.676 nan 8.290 nan 0.000 0.616 145 A N 0.899 123.779 122.820 0.100 0.000 2.429 145 A HA 0.704 5.024 4.320 0.000 0.000 0.289 145 A C -0.533 177.014 177.584 -0.061 0.000 1.043 145 A CA -0.442 51.590 52.037 -0.008 0.000 0.722 145 A CB 1.403 20.346 19.000 -0.095 0.000 1.243 145 A HN 1.395 nan 8.150 nan 0.000 0.415 146 V N -0.688 119.144 119.914 -0.136 0.000 3.040 146 V HA 0.950 5.070 4.120 0.000 0.000 0.312 146 V C -0.343 175.678 176.094 -0.122 0.000 1.115 146 V CA -0.593 61.583 62.300 -0.206 0.000 0.998 146 V CB 1.675 33.240 31.823 -0.430 0.000 1.042 146 V HN 0.738 nan 8.190 nan 0.000 0.433 147 T N 1.978 116.465 114.554 -0.113 0.000 2.829 147 T HA 0.710 5.060 4.350 0.000 0.000 0.280 147 T C -0.747 173.896 174.700 -0.094 0.000 0.999 147 T CA -0.323 61.734 62.100 -0.073 0.000 0.983 147 T CB 1.578 70.412 68.868 -0.057 0.000 0.968 147 T HN 0.764 nan 8.240 nan 0.000 0.446 148 V N 2.571 122.443 119.914 -0.071 0.000 2.495 148 V HA 0.870 4.990 4.120 0.000 0.000 0.298 148 V C -0.190 175.859 176.094 -0.076 0.000 1.031 148 V CA -0.795 61.434 62.300 -0.120 0.000 0.871 148 V CB 1.497 33.252 31.823 -0.114 0.000 0.988 148 V HN 1.061 nan 8.190 nan 0.000 0.432 149 A N 4.160 126.890 122.820 -0.150 0.000 2.393 149 A HA 0.840 5.160 4.320 0.000 0.000 0.306 149 A C -1.678 175.847 177.584 -0.098 0.000 1.050 149 A CA -0.535 51.478 52.037 -0.039 0.000 0.724 149 A CB 1.029 20.017 19.000 -0.020 0.000 1.248 149 A HN 0.775 nan 8.150 nan 0.000 0.424 150 W N 1.657 122.975 121.300 0.029 0.000 2.570 150 W HA 0.652 5.312 4.660 0.000 0.000 0.337 150 W C 0.010 176.558 176.519 0.048 0.000 1.067 150 W CA -0.325 57.054 57.345 0.057 0.000 1.229 150 W CB 1.823 31.336 29.460 0.088 0.000 1.355 150 W HN 0.388 nan 8.180 nan 0.000 0.555 151 K N 1.965 122.559 120.400 0.323 0.000 2.443 151 K HA 0.673 4.993 4.320 0.000 0.000 0.252 151 K C -1.050 175.550 176.600 0.001 0.000 0.933 151 K CA -0.930 55.429 56.287 0.121 0.000 0.792 151 K CB 2.017 34.543 32.500 0.043 0.000 1.185 151 K HN 0.507 nan 8.250 nan 0.000 0.425 152 A N 2.294 124.945 122.820 -0.281 0.000 2.249 152 A HA 0.408 4.728 4.320 0.000 0.000 0.314 152 A C -0.281 177.009 177.584 -0.490 0.000 1.290 152 A CA -0.148 51.352 52.037 -0.895 0.000 0.893 152 A CB 0.077 18.263 19.000 -1.356 0.000 1.165 152 A HN 0.823 nan 8.150 nan 0.000 0.530 153 D N 1.834 122.021 120.400 -0.356 0.000 2.792 153 D HA -0.242 4.398 4.640 0.000 0.000 0.231 153 D C 0.831 177.078 176.300 -0.089 0.000 1.160 153 D CA 2.540 56.456 54.000 -0.140 0.000 0.697 153 D CB -1.370 39.400 40.800 -0.051 0.000 1.070 153 D HN 1.736 nan 8.370 nan 0.000 0.426 154 S N -3.762 111.887 115.700 -0.085 0.000 3.361 154 S HA -0.264 4.206 4.470 0.000 0.000 0.288 154 S C 0.211 174.789 174.600 -0.037 0.000 1.269 154 S CA 1.122 59.295 58.200 -0.044 0.000 0.976 154 S CB -1.736 61.448 63.200 -0.027 0.000 1.162 154 S HN 0.394 nan 8.310 nan 0.000 0.643 155 S N 3.299 118.963 115.700 -0.060 0.000 2.525 155 S HA 0.715 5.185 4.470 0.000 0.000 0.290 155 S C -2.417 172.174 174.600 -0.015 0.000 1.152 155 S CA -1.144 57.035 58.200 -0.034 0.000 1.072 155 S CB 1.441 64.619 63.200 -0.037 0.000 1.027 155 S HN 0.408 nan 8.310 nan 0.000 0.500 156 P HA 0.226 nan 4.420 nan 0.000 0.271 156 P C -1.159 176.181 177.300 0.067 0.000 1.216 156 P CA -0.436 62.695 63.100 0.051 0.000 0.776 156 P CB 0.394 32.122 31.700 0.047 0.000 0.881 157 V N 4.045 124.031 119.914 0.120 0.000 2.313 157 V HA 0.211 4.331 4.120 0.000 0.000 0.278 157 V C 1.237 177.394 176.094 0.106 0.000 1.017 157 V CA -0.192 62.179 62.300 0.120 0.000 0.823 157 V CB 1.066 32.994 31.823 0.174 0.000 1.010 157 V HN 0.419 nan 8.190 nan 0.000 0.443 158 K N 3.641 124.084 120.400 0.071 0.000 2.098 158 K HA 0.329 4.649 4.320 0.000 0.000 0.203 158 K C 0.990 177.615 176.600 0.042 0.000 1.051 158 K CA 1.047 57.371 56.287 0.062 0.000 0.957 158 K CB 0.066 32.596 32.500 0.050 0.000 0.738 158 K HN 0.791 nan 8.250 nan 0.000 0.447 159 A N -0.799 122.037 122.820 0.025 0.000 2.310 159 A HA 0.538 4.858 4.320 0.000 0.000 0.299 159 A C 0.783 178.347 177.584 -0.034 0.000 1.147 159 A CA -0.005 52.035 52.037 0.005 0.000 0.818 159 A CB 0.178 19.185 19.000 0.012 0.000 1.096 159 A HN 0.535 nan 8.150 nan 0.000 0.495 160 G N 0.167 108.945 108.800 -0.038 0.000 2.148 160 G HA2 -0.033 3.927 3.960 0.000 0.000 0.254 160 G HA3 -0.033 3.927 3.960 0.000 0.000 0.254 160 G C 0.458 175.287 174.900 -0.118 0.000 0.981 160 G CA 0.660 45.715 45.100 -0.074 0.000 0.670 160 G HN 2.286 nan 8.290 nan 0.000 0.528 161 V N -1.790 118.072 119.914 -0.086 0.000 2.743 161 V HA 0.929 5.049 4.120 0.000 0.000 0.301 161 V C -0.181 175.942 176.094 0.050 0.000 1.057 161 V CA -0.261 62.002 62.300 -0.062 0.000 1.006 161 V CB 1.987 33.828 31.823 0.031 0.000 1.024 161 V HN 0.489 nan 8.190 nan 0.000 0.473 162 E N 1.962 122.237 120.200 0.126 0.000 2.404 162 E HA 0.494 4.844 4.350 0.000 0.000 0.298 162 E C -1.089 175.648 176.600 0.228 0.000 0.908 162 E CA -0.127 56.358 56.400 0.141 0.000 0.808 162 E CB 1.634 31.395 29.700 0.102 0.000 1.380 162 E HN 0.983 nan 8.360 nan 0.000 0.392 163 T N 2.348 117.015 114.554 0.188 0.000 2.863 163 T HA 0.552 4.902 4.350 0.000 0.000 0.285 163 T C -0.233 174.565 174.700 0.163 0.000 1.009 163 T CA -0.725 61.493 62.100 0.196 0.000 0.989 163 T CB 1.390 70.359 68.868 0.168 0.000 1.004 163 T HN 0.505 nan 8.240 nan 0.000 0.455 164 T N -0.158 114.501 114.554 0.175 0.000 2.899 164 T HA 0.530 4.880 4.350 0.000 0.000 0.284 164 T C 0.748 175.532 174.700 0.140 0.000 1.004 164 T CA -0.802 61.390 62.100 0.153 0.000 1.043 164 T CB 0.649 69.619 68.868 0.169 0.000 1.013 164 T HN 0.692 nan 8.240 nan 0.000 0.518 165 T N 0.051 114.682 114.554 0.128 0.000 2.868 165 T HA 0.463 4.813 4.350 0.000 0.000 0.292 165 T C -2.608 172.200 174.700 0.180 0.000 1.028 165 T CA -1.448 60.732 62.100 0.133 0.000 1.059 165 T CB -0.154 68.781 68.868 0.112 0.000 0.991 165 T HN 0.488 nan 8.240 nan 0.000 0.531 166 P HA 0.326 nan 4.420 nan 0.000 0.275 166 P C -0.847 176.644 177.300 0.317 0.000 1.228 166 P CA -0.459 62.843 63.100 0.336 0.000 0.786 166 P CB 0.667 32.603 31.700 0.393 0.000 0.927 167 S N 0.655 116.511 115.700 0.261 0.000 2.538 167 S HA 0.421 4.891 4.470 0.000 0.000 0.288 167 S C -0.556 173.958 174.600 -0.144 0.000 1.108 167 S CA -1.159 57.116 58.200 0.125 0.000 0.971 167 S CB 1.240 64.479 63.200 0.065 0.000 1.041 167 S HN 0.176 nan 8.310 nan 0.000 0.483 168 K N 2.082 122.245 120.400 -0.394 0.000 2.511 168 K HA 0.003 4.323 4.320 0.000 0.000 0.280 168 K C 0.387 176.780 176.600 -0.345 0.000 1.008 168 K CA 0.498 56.386 56.287 -0.665 0.000 1.050 168 K CB 0.263 32.491 32.500 -0.455 0.000 0.889 168 K HN 0.650 nan 8.250 nan 0.000 0.484 169 Q N 0.444 120.040 119.800 -0.339 0.000 2.185 169 Q HA 0.075 4.415 4.340 0.000 0.000 0.225 169 Q C 1.376 177.281 176.000 -0.157 0.000 0.983 169 Q CA -0.387 55.301 55.803 -0.192 0.000 0.950 169 Q CB 0.957 29.596 28.738 -0.166 0.000 1.176 169 Q HN 0.699 nan 8.270 nan 0.000 0.510 170 S N 0.382 116.019 115.700 -0.103 0.000 2.420 170 S HA -0.231 4.239 4.470 0.000 0.000 0.237 170 S C 0.982 175.529 174.600 -0.088 0.000 1.023 170 S CA 1.876 60.026 58.200 -0.083 0.000 0.991 170 S CB -0.627 62.539 63.200 -0.056 0.000 0.792 170 S HN 0.760 nan 8.310 nan 0.000 0.488 171 N N 0.771 119.411 118.700 -0.099 0.000 2.268 171 N HA 0.216 4.956 4.740 0.000 0.000 0.204 171 N C -0.162 175.276 175.510 -0.121 0.000 1.124 171 N CA 0.109 53.103 53.050 -0.093 0.000 0.838 171 N CB -0.533 37.909 38.487 -0.075 0.000 0.994 171 N HN 0.389 nan 8.380 nan 0.000 0.489 172 N N -1.842 116.762 118.700 -0.161 0.000 2.800 172 N HA -0.205 4.535 4.740 0.000 0.000 0.250 172 N C -0.908 174.492 175.510 -0.184 0.000 1.078 172 N CA 1.041 53.975 53.050 -0.194 0.000 0.804 172 N CB -0.991 37.408 38.487 -0.147 0.000 1.135 172 N HN 0.456 nan 8.380 nan 0.000 0.565 173 K N -0.682 119.614 120.400 -0.173 0.000 2.240 173 K HA 0.594 4.914 4.320 0.000 0.000 0.237 173 K C -0.584 175.829 176.600 -0.311 0.000 1.027 173 K CA -0.470 55.769 56.287 -0.080 0.000 0.937 173 K CB 0.644 33.112 32.500 -0.053 0.000 1.171 173 K HN -0.009 nan 8.250 nan 0.000 0.479 174 Y N -0.503 119.485 120.300 -0.520 0.000 2.549 174 Y HA 0.605 5.155 4.550 -0.000 0.000 0.339 174 Y C -0.260 175.034 175.900 -1.009 0.000 1.053 174 Y CA -0.831 56.813 58.100 -0.761 0.000 1.105 174 Y CB 2.181 40.096 38.460 -0.908 0.000 1.258 174 Y HN 0.599 nan 8.280 nan 0.000 0.478 175 A N 1.027 123.660 122.820 -0.312 0.000 2.423 175 A HA 1.010 5.330 4.320 0.000 0.000 0.304 175 A C -1.362 176.386 177.584 0.272 0.000 1.104 175 A CA -0.199 51.843 52.037 0.008 0.000 0.757 175 A CB 1.445 20.457 19.000 0.020 0.000 1.313 175 A HN 1.096 nan 8.150 nan 0.000 0.423 176 A N -0.008 123.028 122.820 0.361 0.000 2.601 176 A HA 0.842 5.162 4.320 0.000 0.000 0.291 176 A C -0.517 177.170 177.584 0.172 0.000 1.075 176 A CA 0.177 52.379 52.037 0.275 0.000 0.671 176 A CB 0.872 20.064 19.000 0.320 0.000 1.277 176 A HN 2.292 nan 8.150 nan 0.000 0.417 177 S N -0.274 115.509 115.700 0.138 0.000 2.569 177 S HA 0.876 5.346 4.470 0.000 0.000 0.280 177 S C -0.618 174.022 174.600 0.066 0.000 1.111 177 S CA -0.375 57.854 58.200 0.049 0.000 0.887 177 S CB 1.752 64.983 63.200 0.052 0.000 1.095 177 S HN 1.868 nan 8.310 nan 0.000 0.476 178 S N 0.873 116.550 115.700 -0.039 0.000 2.614 178 S HA 0.648 5.118 4.470 0.000 0.000 0.288 178 S C -2.012 172.654 174.600 0.112 0.000 1.137 178 S CA -0.573 57.725 58.200 0.164 0.000 0.992 178 S CB 0.431 63.785 63.200 0.258 0.000 1.026 178 S HN 0.625 nan 8.310 nan 0.000 0.486 179 Y N 3.419 123.860 120.300 0.235 0.000 2.335 179 Y HA 0.614 5.164 4.550 0.000 0.000 0.338 179 Y C -0.227 175.566 175.900 -0.180 0.000 0.977 179 Y CA -0.945 57.199 58.100 0.073 0.000 1.114 179 Y CB 1.571 40.038 38.460 0.012 0.000 1.182 179 Y HN 0.555 nan 8.280 nan 0.000 0.463 180 L N 2.963 123.929 121.223 -0.428 0.000 2.280 180 L HA 0.552 4.892 4.340 0.000 0.000 0.287 180 L C -0.476 176.130 176.870 -0.439 0.000 1.023 180 L CA -0.039 54.352 54.840 -0.749 0.000 0.819 180 L CB 1.168 42.246 42.059 -1.636 0.000 1.212 180 L HN 0.493 nan 8.230 nan 0.000 0.420 181 S N 5.874 121.405 115.700 -0.282 0.000 2.475 181 S HA 0.692 5.162 4.470 0.000 0.000 0.281 181 S C -0.323 174.167 174.600 -0.183 0.000 1.198 181 S CA -0.413 57.670 58.200 -0.194 0.000 1.063 181 S CB 0.360 63.488 63.200 -0.121 0.000 0.972 181 S HN 0.545 nan 8.310 nan 0.000 0.486 182 L N 1.671 122.791 121.223 -0.172 0.000 2.309 182 L HA 0.528 4.868 4.340 0.000 0.000 0.261 182 L C 0.463 177.311 176.870 -0.036 0.000 1.021 182 L CA -0.915 53.863 54.840 -0.104 0.000 0.823 182 L CB 1.950 43.926 42.059 -0.138 0.000 1.366 182 L HN 0.387 nan 8.230 nan 0.000 0.423 183 T N 1.493 116.064 114.554 0.028 0.000 2.907 183 T HA 0.135 4.485 4.350 0.000 0.000 0.298 183 T C -1.727 173.034 174.700 0.102 0.000 1.017 183 T CA -1.033 61.099 62.100 0.052 0.000 1.118 183 T CB 1.564 70.472 68.868 0.067 0.000 0.948 183 T HN 0.364 nan 8.240 nan 0.000 0.531 184 P HA -0.160 nan 4.420 nan 0.000 0.216 184 P C 1.391 178.806 177.300 0.192 0.000 1.153 184 P CA 1.068 64.263 63.100 0.158 0.000 0.858 184 P CB 0.095 31.857 31.700 0.105 0.000 0.789 185 E N -0.045 120.227 120.200 0.121 0.000 2.204 185 E HA -0.217 4.133 4.350 0.000 0.000 0.194 185 E C 1.840 178.506 176.600 0.111 0.000 0.989 185 E CA 0.901 57.356 56.400 0.091 0.000 0.824 185 E CB -0.681 29.049 29.700 0.051 0.000 0.756 185 E HN 0.314 nan 8.360 nan 0.000 0.477 186 Q N 0.106 120.012 119.800 0.175 0.000 2.083 186 Q HA -0.099 4.241 4.340 0.000 0.000 0.198 186 Q C 1.876 178.141 176.000 0.442 0.000 0.969 186 Q CA 1.366 57.328 55.803 0.266 0.000 0.838 186 Q CB -0.342 28.573 28.738 0.296 0.000 0.900 186 Q HN 0.522 nan 8.270 nan 0.000 0.436 187 W N 2.365 123.768 121.300 0.173 0.000 2.315 187 W HA -0.244 4.416 4.660 -0.000 0.000 0.323 187 W C 1.190 177.841 176.519 0.220 0.000 1.233 187 W CA 1.239 58.689 57.345 0.176 0.000 1.267 187 W CB 0.072 29.548 29.460 0.027 0.000 1.160 187 W HN 0.014 nan 8.180 nan 0.000 0.474 188 K N 0.453 120.820 120.400 -0.055 0.000 2.362 188 K HA -0.105 4.215 4.320 0.000 0.000 0.200 188 K C 1.940 178.442 176.600 -0.163 0.000 1.046 188 K CA 1.498 57.646 56.287 -0.233 0.000 0.952 188 K CB -0.820 31.629 32.500 -0.085 0.000 0.753 188 K HN 0.255 nan 8.250 nan 0.000 0.466 189 S N 0.147 115.787 115.700 -0.100 0.000 2.528 189 S HA -0.001 4.469 4.470 0.000 0.000 0.219 189 S C 0.719 175.100 174.600 -0.363 0.000 0.985 189 S CA -0.364 57.711 58.200 -0.208 0.000 0.914 189 S CB -0.205 62.857 63.200 -0.230 0.000 0.776 189 S HN 0.216 nan 8.310 nan 0.000 0.526 190 H N 0.799 119.837 119.070 -0.053 0.000 2.615 190 H HA 0.467 5.023 4.556 -0.000 0.000 0.346 190 H C 0.995 176.224 175.328 -0.164 0.000 1.200 190 H CA -0.464 55.513 56.048 -0.117 0.000 1.264 190 H CB 1.479 31.115 29.762 -0.209 0.000 1.699 190 H HN 0.253 nan 8.280 nan 0.000 0.567 191 R N 0.316 120.810 120.500 -0.011 0.000 2.265 191 R HA 0.070 4.410 4.340 0.000 0.000 0.194 191 R C -0.501 175.759 176.300 -0.066 0.000 0.931 191 R CA 0.563 56.624 56.100 -0.064 0.000 1.032 191 R CB 0.454 30.727 30.300 -0.045 0.000 0.980 191 R HN 0.590 nan 8.270 nan 0.000 0.497 192 S N -2.479 113.192 115.700 -0.048 0.000 2.633 192 S HA 0.330 4.800 4.470 0.000 0.000 0.271 192 S C -1.498 173.122 174.600 0.033 0.000 1.112 192 S CA -1.074 57.146 58.200 0.033 0.000 0.828 192 S CB 0.504 63.729 63.200 0.040 0.000 1.086 192 S HN 0.098 nan 8.310 nan 0.000 0.461 193 Y N 0.004 120.427 120.300 0.206 0.000 2.570 193 Y HA 0.791 5.341 4.550 -0.000 0.000 0.345 193 Y C 0.248 176.286 175.900 0.230 0.000 1.014 193 Y CA -0.462 57.791 58.100 0.255 0.000 1.063 193 Y CB 2.793 41.501 38.460 0.414 0.000 1.272 193 Y HN 0.868 nan 8.280 nan 0.000 0.477 194 S N 0.746 116.665 115.700 0.366 0.000 2.536 194 S HA 0.392 4.862 4.470 0.000 0.000 0.287 194 S C -1.636 172.974 174.600 0.017 0.000 1.101 194 S CA -0.618 57.680 58.200 0.164 0.000 0.950 194 S CB 1.570 64.804 63.200 0.056 0.000 1.056 194 S HN 0.716 nan 8.310 nan 0.000 0.481 195 c N 3.579 122.029 118.600 -0.249 0.000 2.255 195 c HA 0.527 5.097 4.570 0.000 0.000 0.326 195 c C -0.408 173.440 174.090 -0.403 0.000 1.258 195 c CA -0.286 55.639 56.329 -0.672 0.000 1.676 195 c CB -0.627 41.413 42.510 -0.782 0.000 2.314 195 c HN 0.835 nan 8.230 nan 0.000 0.509 196 Q N 4.594 124.162 119.800 -0.386 0.000 2.394 196 Q HA 0.461 4.801 4.340 0.000 0.000 0.259 196 Q C -0.962 174.901 176.000 -0.228 0.000 1.021 196 Q CA -0.349 55.314 55.803 -0.232 0.000 0.805 196 Q CB 1.924 30.575 28.738 -0.144 0.000 1.226 196 Q HN 0.631 nan 8.270 nan 0.000 0.476 197 V N 2.749 122.541 119.914 -0.203 0.000 2.370 197 V HA 0.325 4.445 4.120 0.000 0.000 0.279 197 V C 0.083 176.096 176.094 -0.135 0.000 1.029 197 V CA -0.377 61.808 62.300 -0.192 0.000 0.870 197 V CB 1.556 33.248 31.823 -0.218 0.000 0.984 197 V HN 0.679 nan 8.190 nan 0.000 0.451 198 T N 5.071 119.555 114.554 -0.117 0.000 2.794 198 T HA 0.462 4.812 4.350 0.000 0.000 0.280 198 T C -0.652 174.016 174.700 -0.054 0.000 0.987 198 T CA -0.229 61.826 62.100 -0.075 0.000 0.993 198 T CB 0.406 69.231 68.868 -0.071 0.000 0.939 198 T HN 0.768 nan 8.240 nan 0.000 0.449 199 H N 2.643 121.631 119.070 -0.137 0.000 2.856 199 H HA 0.160 4.716 4.556 -0.000 0.000 0.355 199 H C -0.521 174.757 175.328 -0.084 0.000 1.079 199 H CA -0.422 55.540 56.048 -0.142 0.000 1.240 199 H CB 1.251 30.909 29.762 -0.174 0.000 1.701 199 H HN 0.581 nan 8.280 nan 0.000 0.527 200 E N 3.162 122.989 120.200 -0.622 0.000 2.199 200 E HA -0.201 4.149 4.350 0.000 0.000 0.208 200 E C 0.899 177.409 176.600 -0.150 0.000 1.310 200 E CA 1.242 57.425 56.400 -0.363 0.000 0.709 200 E CB -1.774 27.735 29.700 -0.318 0.000 1.127 200 E HN 1.051 nan 8.360 nan 0.000 0.354 201 G N -0.457 108.269 108.800 -0.123 0.000 2.203 201 G HA2 -0.353 3.607 3.960 0.000 0.000 0.263 201 G HA3 -0.353 3.607 3.960 0.000 0.000 0.263 201 G C 0.148 175.023 174.900 -0.043 0.000 1.012 201 G CA 0.865 45.923 45.100 -0.070 0.000 0.749 201 G HN 0.633 nan 8.290 nan 0.000 0.512 202 S N -0.949 114.732 115.700 -0.031 0.000 2.571 202 S HA 0.731 5.201 4.470 0.000 0.000 0.284 202 S C -0.218 174.379 174.600 -0.006 0.000 1.128 202 S CA 0.143 58.339 58.200 -0.006 0.000 0.970 202 S CB 1.758 64.972 63.200 0.024 0.000 1.039 202 S HN 0.424 nan 8.310 nan 0.000 0.485 203 T N 3.102 117.644 114.554 -0.020 0.000 2.797 203 T HA 0.551 4.901 4.350 0.000 0.000 0.279 203 T C -0.744 173.930 174.700 -0.043 0.000 0.991 203 T CA -0.404 61.673 62.100 -0.038 0.000 0.979 203 T CB 1.335 70.177 68.868 -0.045 0.000 0.943 203 T HN 0.559 nan 8.240 nan 0.000 0.444 204 V N 3.814 123.691 119.914 -0.062 0.000 2.555 204 V HA 0.792 4.912 4.120 0.000 0.000 0.302 204 V C -0.780 175.257 176.094 -0.095 0.000 1.038 204 V CA -0.726 61.533 62.300 -0.069 0.000 0.887 204 V CB 1.622 33.406 31.823 -0.065 0.000 0.991 204 V HN 0.982 nan 8.190 nan 0.000 0.434 205 E N 5.863 126.013 120.200 -0.084 0.000 2.256 205 E HA 0.586 4.936 4.350 0.000 0.000 0.268 205 E C -1.496 175.054 176.600 -0.084 0.000 0.877 205 E CA -0.933 55.410 56.400 -0.094 0.000 0.757 205 E CB 2.005 31.663 29.700 -0.070 0.000 1.183 205 E HN 0.630 nan 8.360 nan 0.000 0.418 206 K N 1.941 122.279 120.400 -0.102 0.000 2.385 206 K HA 0.510 4.830 4.320 0.000 0.000 0.248 206 K C -1.051 175.524 176.600 -0.041 0.000 0.955 206 K CA -0.786 55.454 56.287 -0.077 0.000 0.816 206 K CB 2.132 34.568 32.500 -0.107 0.000 1.250 206 K HN 0.745 nan 8.250 nan 0.000 0.434 207 T N -1.339 113.218 114.554 0.005 0.000 2.933 207 T HA 0.614 4.964 4.350 0.000 0.000 0.305 207 T C -0.909 173.862 174.700 0.118 0.000 1.092 207 T CA -0.660 61.484 62.100 0.072 0.000 1.008 207 T CB 1.139 70.042 68.868 0.059 0.000 1.102 207 T HN 0.323 nan 8.240 nan 0.000 0.469 208 V N 0.732 120.780 119.914 0.224 0.000 3.001 208 V HA 1.071 5.191 4.120 0.000 0.000 0.314 208 V C -0.158 176.150 176.094 0.357 0.000 1.099 208 V CA -0.929 61.542 62.300 0.286 0.000 0.989 208 V CB 1.156 33.190 31.823 0.352 0.000 1.040 208 V HN 1.473 nan 8.190 nan 0.000 0.434 209 A N 2.722 125.719 122.820 0.295 0.000 2.469 209 A HA 1.034 5.354 4.320 0.000 0.000 0.299 209 A C -2.974 174.656 177.584 0.077 0.000 1.098 209 A CA -1.882 50.220 52.037 0.108 0.000 0.737 209 A CB 1.423 20.442 19.000 0.032 0.000 1.312 209 A HN 0.799 nan 8.150 nan 0.000 0.414 210 P HA 0.301 nan 4.420 nan 0.000 0.272 210 P C 0.707 178.000 177.300 -0.012 0.000 1.223 210 P CA 0.490 63.402 63.100 -0.313 0.000 0.784 210 P CB 0.382 31.648 31.700 -0.724 0.000 0.923 211 T N 0.000 114.619 114.554 0.109 0.000 3.816 211 T HA 0.000 4.350 4.350 0.000 0.000 0.228 211 T CA 0.000 62.152 62.100 0.087 0.000 1.349 211 T CB 0.000 68.908 68.868 0.066 0.000 0.612 211 T HN 0.000 nan 8.240 nan 0.000 0.658