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 1ceg_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLPAPDDTG LQAVLHTALS QGAPGAMVRV DDNGTIHQLS EGVADRATGR DATA SEQUENCE AITTTDRFRV GSVTKSFSAV VLLQLVDEGK LDLDASVNTY LPGLLPDDRI DATA SEQUENCE TVRQVMSHRS GLYDYTNDMF AQTVPGFESV RNKVFSYQDL ITLSLKHGVT DATA SEQUENCE NAPGAAYSYS NTNFVVAGML IEKLTGHSVA TEYQNRIFTP LNLTDTFYVH DATA SEQUENCE PDTVIPGTHA NGYLTPDEAG GALVDSTEQT VSWAQSAGAV ISSTQDLDTF DATA SEQUENCE FSALMSGQLM SAAQLAQMQQ WTTVNSTQGY GLGLRRRDLS cGISVYGHTG DATA SEQUENCE TVQGYYTYAF ASKDGKRSVT ALANTSNNVN VLNTMARTLE SAFcGKP 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 0.000 177.609 177.584 0.041 0.000 1.274 1 A CA 0.000 52.058 52.037 0.035 0.000 0.836 1 A CB 0.000 19.018 19.000 0.031 0.000 0.831 2 D N 0.638 121.061 120.400 0.038 0.000 2.498 2 D HA 0.587 5.231 4.640 0.007 0.000 0.247 2 D C -0.704 175.622 176.300 0.044 0.000 1.070 2 D CA -0.283 53.741 54.000 0.040 0.000 0.842 2 D CB 1.093 41.910 40.800 0.030 0.000 1.361 2 D HN 0.584 nan 8.370 nan 0.000 0.484 3 L N 1.052 122.307 121.223 0.054 0.000 2.399 3 L HA 0.424 4.768 4.340 0.007 0.000 0.266 3 L C -1.857 175.031 176.870 0.031 0.000 1.114 3 L CA -1.744 53.132 54.840 0.059 0.000 0.804 3 L CB 0.332 42.448 42.059 0.094 0.000 1.146 3 L HN 0.197 nan 8.230 nan 0.000 0.451 4 P HA 0.166 nan 4.420 nan 0.000 0.272 4 P C -0.827 176.465 177.300 -0.014 0.000 1.240 4 P CA -0.437 62.666 63.100 0.006 0.000 0.791 4 P CB 0.554 32.256 31.700 0.004 0.000 0.978 5 A N 2.599 125.409 122.820 -0.016 0.000 2.425 5 A HA 0.371 4.695 4.320 0.007 0.000 0.249 5 A C -2.106 175.432 177.584 -0.077 0.000 1.084 5 A CA -0.994 51.025 52.037 -0.030 0.000 0.781 5 A CB -1.143 17.859 19.000 0.003 0.000 1.019 5 A HN 0.396 nan 8.150 nan 0.000 0.490 6 P HA 0.096 nan 4.420 nan 0.000 0.269 6 P C -0.785 176.439 177.300 -0.127 0.000 1.209 6 P CA 0.184 63.128 63.100 -0.260 0.000 0.776 6 P CB 0.507 31.831 31.700 -0.627 0.000 0.876 7 D N 1.954 122.295 120.400 -0.098 0.000 2.467 7 D HA 0.073 4.716 4.640 0.007 0.000 0.220 7 D C 0.272 176.560 176.300 -0.020 0.000 1.103 7 D CA -0.045 53.931 54.000 -0.040 0.000 0.886 7 D CB -0.045 40.732 40.800 -0.039 0.000 1.025 7 D HN 0.102 nan 8.370 nan 0.000 0.514 8 D N 1.474 121.891 120.400 0.029 0.000 2.178 8 D HA -0.109 4.535 4.640 0.007 0.000 0.202 8 D C 1.576 177.885 176.300 0.016 0.000 0.974 8 D CA 1.077 55.106 54.000 0.048 0.000 0.841 8 D CB 0.249 41.103 40.800 0.090 0.000 0.953 8 D HN 0.396 nan 8.370 nan 0.000 0.478 9 T N -0.573 113.985 114.554 0.005 0.000 2.821 9 T HA -0.042 4.312 4.350 0.007 0.000 0.267 9 T C 1.951 176.645 174.700 -0.010 0.000 1.046 9 T CA 1.301 63.397 62.100 -0.006 0.000 1.139 9 T CB -0.490 68.373 68.868 -0.009 0.000 0.871 9 T HN 0.241 nan 8.240 nan 0.000 0.454 10 G N 1.449 110.240 108.800 -0.014 0.000 2.421 10 G HA2 -0.119 3.845 3.960 0.007 0.000 0.216 10 G HA3 -0.119 3.845 3.960 0.007 0.000 0.216 10 G C 1.494 176.381 174.900 -0.021 0.000 1.171 10 G CA 0.448 45.535 45.100 -0.021 0.000 0.775 10 G HN 0.425 nan 8.290 nan 0.000 0.543 11 L N 0.065 121.275 121.223 -0.022 0.000 2.012 11 L HA -0.176 4.168 4.340 0.007 0.000 0.210 11 L C 3.003 179.872 176.870 -0.001 0.000 1.073 11 L CA 1.778 56.606 54.840 -0.020 0.000 0.748 11 L CB -0.528 41.521 42.059 -0.017 0.000 0.891 11 L HN 0.349 nan 8.230 nan 0.000 0.431 12 Q N 0.136 119.939 119.800 0.005 0.000 2.112 12 Q HA -0.271 4.073 4.340 0.007 0.000 0.206 12 Q C 2.248 178.267 176.000 0.031 0.000 0.987 12 Q CA 2.068 57.878 55.803 0.012 0.000 0.858 12 Q CB -0.120 28.614 28.738 -0.006 0.000 0.905 12 Q HN 0.522 nan 8.270 nan 0.000 0.420 13 A N -0.081 122.752 122.820 0.021 0.000 1.933 13 A HA -0.126 4.198 4.320 0.007 0.000 0.218 13 A C 2.217 179.832 177.584 0.052 0.000 1.175 13 A CA 1.493 53.558 52.037 0.045 0.000 0.628 13 A CB -0.690 18.320 19.000 0.018 0.000 0.814 13 A HN 0.318 nan 8.150 nan 0.000 0.444 14 V N 0.328 120.251 119.914 0.014 0.000 2.295 14 V HA -0.272 3.852 4.120 0.007 0.000 0.246 14 V C 2.579 178.679 176.094 0.010 0.000 1.049 14 V CA 2.013 64.309 62.300 -0.007 0.000 1.024 14 V CB -0.803 30.996 31.823 -0.040 0.000 0.648 14 V HN 0.582 nan 8.190 nan 0.000 0.447 15 L N -0.689 120.552 121.223 0.030 0.000 2.017 15 L HA -0.218 4.126 4.340 0.007 0.000 0.208 15 L C 2.623 179.532 176.870 0.066 0.000 1.073 15 L CA 2.115 56.980 54.840 0.042 0.000 0.745 15 L CB -0.940 41.148 42.059 0.048 0.000 0.894 15 L HN 0.411 nan 8.230 nan 0.000 0.432 16 H N 0.140 119.204 119.070 -0.011 0.000 2.353 16 H HA -0.147 4.413 4.556 0.006 0.000 0.300 16 H C 2.223 177.544 175.328 -0.011 0.000 1.090 16 H CA 2.082 58.124 56.048 -0.010 0.000 1.327 16 H CB -0.103 29.652 29.762 -0.011 0.000 1.383 16 H HN 0.129 nan 8.280 nan 0.000 0.508 17 T N -0.005 114.528 114.554 -0.035 0.000 2.777 17 T HA -0.103 4.251 4.350 0.007 0.000 0.266 17 T C 2.242 176.892 174.700 -0.083 0.000 1.040 17 T CA 1.245 63.296 62.100 -0.081 0.000 1.141 17 T CB -0.660 68.190 68.868 -0.029 0.000 0.868 17 T HN 0.526 nan 8.240 nan 0.000 0.444 18 A N 1.153 123.946 122.820 -0.046 0.000 1.908 18 A HA -0.033 4.291 4.320 0.007 0.000 0.218 18 A C 2.185 179.744 177.584 -0.042 0.000 1.181 18 A CA 1.248 53.270 52.037 -0.024 0.000 0.627 18 A CB -0.802 18.202 19.000 0.006 0.000 0.818 18 A HN 0.355 nan 8.150 nan 0.000 0.445 19 L N 0.607 121.787 121.223 -0.072 0.000 2.046 19 L HA -0.154 4.190 4.340 0.007 0.000 0.208 19 L C 2.971 179.769 176.870 -0.120 0.000 1.077 19 L CA 2.310 57.097 54.840 -0.088 0.000 0.747 19 L CB -0.627 41.375 42.059 -0.096 0.000 0.896 19 L HN 0.592 nan 8.230 nan 0.000 0.432 20 S N -1.541 114.051 115.700 -0.179 0.000 2.447 20 S HA -0.192 4.282 4.470 0.007 0.000 0.233 20 S C 1.652 176.198 174.600 -0.089 0.000 1.006 20 S CA 0.798 58.905 58.200 -0.156 0.000 0.957 20 S CB -0.371 62.712 63.200 -0.195 0.000 0.773 20 S HN 0.602 nan 8.310 nan 0.000 0.507 21 Q N 0.242 120.002 119.800 -0.068 0.000 2.319 21 Q HA 0.385 4.729 4.340 0.007 0.000 0.202 21 Q C 1.203 177.189 176.000 -0.024 0.000 0.896 21 Q CA 0.293 56.073 55.803 -0.038 0.000 0.942 21 Q CB 0.571 29.294 28.738 -0.024 0.000 1.083 21 Q HN 0.768 nan 8.270 nan 0.000 0.510 22 G N 0.249 109.029 108.800 -0.035 0.000 2.260 22 G HA2 -0.175 3.789 3.960 0.007 0.000 0.179 22 G HA3 -0.175 3.789 3.960 0.007 0.000 0.179 22 G C 0.129 175.013 174.900 -0.027 0.000 1.002 22 G CA -0.293 44.788 45.100 -0.031 0.000 0.677 22 G HN 0.400 nan 8.290 nan 0.000 0.486 23 A N 0.916 123.729 122.820 -0.012 0.000 2.404 23 A HA 0.704 5.028 4.320 0.007 0.000 0.273 23 A C -0.428 177.144 177.584 -0.020 0.000 1.144 23 A CA -0.424 51.614 52.037 0.002 0.000 0.806 23 A CB 0.726 19.745 19.000 0.032 0.000 1.080 23 A HN 0.062 nan 8.150 nan 0.000 0.509 24 P HA 0.016 nan 4.420 nan 0.000 0.217 24 P C 0.757 178.051 177.300 -0.009 0.000 1.150 24 P CA 1.737 64.805 63.100 -0.053 0.000 0.832 24 P CB 0.280 31.925 31.700 -0.092 0.000 0.787 25 G N -2.088 106.726 108.800 0.023 0.000 2.704 25 G HA2 0.674 4.637 3.960 0.007 0.000 0.293 25 G HA3 0.674 4.637 3.960 0.007 0.000 0.293 25 G C -1.994 172.926 174.900 0.033 0.000 1.421 25 G CA -0.151 44.968 45.100 0.032 0.000 0.870 25 G HN 0.135 nan 8.290 nan 0.000 0.492 26 A N 0.720 123.559 122.820 0.032 0.000 2.574 26 A HA 0.900 5.224 4.320 0.007 0.000 0.297 26 A C -0.530 177.070 177.584 0.026 0.000 1.062 26 A CA -0.286 51.768 52.037 0.028 0.000 0.686 26 A CB 1.655 20.675 19.000 0.032 0.000 1.285 26 A HN 1.954 nan 8.150 nan 0.000 0.403 27 M N 0.860 120.470 119.600 0.015 0.000 2.644 27 M HA 0.890 5.374 4.480 0.007 0.000 0.273 27 M C -1.944 174.374 176.300 0.031 0.000 1.253 27 M CA -0.934 54.382 55.300 0.026 0.000 0.852 27 M CB 1.907 34.525 32.600 0.030 0.000 1.708 27 M HN 1.283 nan 8.290 nan 0.000 0.471 28 V N 1.041 120.983 119.914 0.047 0.000 2.891 28 V HA 0.729 4.853 4.120 0.007 0.000 0.304 28 V C -1.914 174.224 176.094 0.074 0.000 1.171 28 V CA -0.366 61.970 62.300 0.059 0.000 0.943 28 V CB 2.623 34.466 31.823 0.033 0.000 1.037 28 V HN 1.050 nan 8.190 nan 0.000 0.427 29 R N 4.574 125.130 120.500 0.094 0.000 2.561 29 R HA 0.828 5.172 4.340 0.007 0.000 0.297 29 R C -2.153 174.196 176.300 0.082 0.000 0.969 29 R CA -0.441 55.719 56.100 0.100 0.000 0.879 29 R CB 2.219 32.593 30.300 0.123 0.000 1.178 29 R HN 0.594 nan 8.270 nan 0.000 0.445 30 V N 3.561 123.514 119.914 0.065 0.000 2.448 30 V HA 0.227 4.351 4.120 0.007 0.000 0.295 30 V C -0.640 175.489 176.094 0.058 0.000 1.025 30 V CA -0.760 61.537 62.300 -0.006 0.000 0.859 30 V CB 1.617 33.336 31.823 -0.173 0.000 0.988 30 V HN 0.708 nan 8.190 nan 0.000 0.431 31 D N 3.470 123.900 120.400 0.049 0.000 2.467 31 D HA 0.190 4.834 4.640 0.007 0.000 0.220 31 D C -0.661 175.665 176.300 0.044 0.000 1.103 31 D CA -0.255 53.790 54.000 0.074 0.000 0.886 31 D CB 1.238 42.090 40.800 0.087 0.000 1.025 31 D HN 0.585 nan 8.370 nan 0.000 0.514 32 D N 3.447 123.881 120.400 0.056 0.000 2.518 32 D HA 0.116 4.760 4.640 0.007 0.000 0.230 32 D C 0.265 176.596 176.300 0.052 0.000 1.138 32 D CA -0.197 53.816 54.000 0.022 0.000 0.964 32 D CB -0.777 40.020 40.800 -0.004 0.000 1.011 32 D HN 0.542 nan 8.370 nan 0.000 0.517 33 N N 3.129 121.860 118.700 0.051 0.000 2.714 33 N HA -0.287 4.456 4.740 0.007 0.000 0.252 33 N C 0.797 176.336 175.510 0.048 0.000 1.014 33 N CA 0.719 53.799 53.050 0.051 0.000 0.735 33 N CB -0.841 37.673 38.487 0.046 0.000 0.924 33 N HN 0.750 nan 8.380 nan 0.000 0.540 34 G N -1.527 107.304 108.800 0.052 0.000 2.194 34 G HA2 -0.246 3.717 3.960 0.007 0.000 0.236 34 G HA3 -0.246 3.717 3.960 0.007 0.000 0.236 34 G C 0.061 174.989 174.900 0.045 0.000 0.987 34 G CA 0.500 45.627 45.100 0.045 0.000 0.635 34 G HN 0.490 nan 8.290 nan 0.000 0.520 35 T N 2.575 117.166 114.554 0.062 0.000 2.770 35 T HA 0.627 4.981 4.350 0.007 0.000 0.283 35 T C 0.178 174.942 174.700 0.106 0.000 0.988 35 T CA -0.477 61.657 62.100 0.056 0.000 0.957 35 T CB 1.545 70.452 68.868 0.065 0.000 0.930 35 T HN 0.226 nan 8.240 nan 0.000 0.443 36 I N 3.737 124.334 120.570 0.046 0.000 2.396 36 I HA 0.302 4.475 4.170 0.007 0.000 0.292 36 I C 0.600 176.720 176.117 0.004 0.000 0.999 36 I CA -0.592 60.753 61.300 0.074 0.000 1.310 36 I CB 0.458 38.481 38.000 0.038 0.000 1.404 36 I HN 0.604 nan 8.210 nan 0.000 0.496 37 H N 5.766 124.834 119.070 -0.003 0.000 2.609 37 H HA 0.450 5.009 4.556 0.006 0.000 0.344 37 H C -0.654 174.676 175.328 0.003 0.000 1.040 37 H CA -0.671 55.372 56.048 -0.009 0.000 1.216 37 H CB 2.337 32.082 29.762 -0.028 0.000 1.529 37 H HN 0.544 nan 8.280 nan 0.000 0.519 38 Q N 2.905 122.759 119.800 0.091 0.000 2.268 38 Q HA 0.555 4.899 4.340 0.007 0.000 0.266 38 Q C -1.991 174.040 176.000 0.053 0.000 1.006 38 Q CA -0.960 54.887 55.803 0.072 0.000 0.824 38 Q CB 2.245 31.019 28.738 0.060 0.000 1.306 38 Q HN 0.332 nan 8.270 nan 0.000 0.424 39 L N 1.682 122.937 121.223 0.053 0.000 2.409 39 L HA 0.788 5.132 4.340 0.007 0.000 0.262 39 L C -0.839 176.056 176.870 0.042 0.000 0.992 39 L CA -0.230 54.635 54.840 0.041 0.000 0.817 39 L CB 2.582 44.663 42.059 0.037 0.000 1.350 39 L HN 0.947 nan 8.230 nan 0.000 0.411 40 S N 0.261 115.983 115.700 0.037 0.000 2.537 40 S HA 0.839 5.313 4.470 0.007 0.000 0.270 40 S C -1.246 173.378 174.600 0.039 0.000 1.142 40 S CA -0.812 57.412 58.200 0.040 0.000 0.870 40 S CB 2.335 65.561 63.200 0.044 0.000 1.112 40 S HN 0.646 nan 8.310 nan 0.000 0.466 41 E N 0.312 120.537 120.200 0.043 0.000 2.343 41 E HA 0.586 4.940 4.350 0.007 0.000 0.278 41 E C -0.013 176.613 176.600 0.043 0.000 0.910 41 E CA -0.053 56.377 56.400 0.049 0.000 0.757 41 E CB 1.522 31.267 29.700 0.075 0.000 1.218 41 E HN 1.578 nan 8.360 nan 0.000 0.435 42 G N 0.714 109.537 108.800 0.037 0.000 2.500 42 G HA2 -0.076 3.888 3.960 0.007 0.000 0.209 42 G HA3 -0.076 3.888 3.960 0.007 0.000 0.209 42 G C -0.888 174.027 174.900 0.024 0.000 1.283 42 G CA -0.499 44.615 45.100 0.025 0.000 0.960 42 G HN 1.108 nan 8.290 nan 0.000 0.528 43 V N -2.705 117.221 119.914 0.019 0.000 2.581 43 V HA 0.889 5.013 4.120 0.007 0.000 0.303 43 V C 1.130 177.264 176.094 0.068 0.000 1.041 43 V CA 0.492 62.809 62.300 0.028 0.000 0.907 43 V CB 1.058 32.880 31.823 -0.001 0.000 0.994 43 V HN 2.551 nan 8.190 nan 0.000 0.442 44 A N 2.103 124.970 122.820 0.079 0.000 1.984 44 A HA 0.198 4.522 4.320 0.007 0.000 0.214 44 A C 0.873 178.559 177.584 0.171 0.000 1.173 44 A CA 1.183 53.288 52.037 0.113 0.000 0.673 44 A CB -0.207 18.836 19.000 0.072 0.000 0.830 44 A HN 0.946 nan 8.150 nan 0.000 0.453 45 D N -0.780 119.703 120.400 0.138 0.000 2.542 45 D HA 0.190 4.834 4.640 0.007 0.000 0.252 45 D C 0.981 177.332 176.300 0.086 0.000 1.222 45 D CA -0.492 53.622 54.000 0.189 0.000 0.895 45 D CB 1.006 41.869 40.800 0.105 0.000 1.207 45 D HN 0.347 nan 8.370 nan 0.000 0.558 46 R N 2.797 123.289 120.500 -0.014 0.000 2.189 46 R HA 0.048 4.392 4.340 0.007 0.000 0.218 46 R C 1.192 177.430 176.300 -0.104 0.000 1.074 46 R CA 1.099 57.084 56.100 -0.190 0.000 0.991 46 R CB 0.004 29.986 30.300 -0.530 0.000 0.883 46 R HN 0.206 nan 8.270 nan 0.000 0.457 47 A N 1.422 124.228 122.820 -0.024 0.000 1.903 47 A HA -0.075 4.249 4.320 0.007 0.000 0.213 47 A C 2.257 179.844 177.584 0.005 0.000 1.185 47 A CA 1.372 53.407 52.037 -0.002 0.000 0.628 47 A CB -0.507 18.517 19.000 0.040 0.000 0.830 47 A HN 0.551 nan 8.150 nan 0.000 0.446 48 T N -4.957 109.609 114.554 0.020 0.000 3.051 48 T HA 0.386 4.740 4.350 0.007 0.000 0.255 48 T C 1.478 176.181 174.700 0.006 0.000 1.085 48 T CA 1.264 63.372 62.100 0.014 0.000 1.109 48 T CB 0.186 69.065 68.868 0.018 0.000 0.921 48 T HN 1.688 nan 8.240 nan 0.000 0.488 49 G N 1.733 110.535 108.800 0.003 0.000 2.175 49 G HA2 -0.282 3.681 3.960 0.007 0.000 0.244 49 G HA3 -0.282 3.681 3.960 0.007 0.000 0.244 49 G C 0.163 175.066 174.900 0.006 0.000 0.982 49 G CA 0.074 45.173 45.100 -0.002 0.000 0.641 49 G HN 0.864 nan 8.290 nan 0.000 0.527 50 R N 1.024 121.531 120.500 0.012 0.000 2.538 50 R HA 0.487 4.831 4.340 0.007 0.000 0.282 50 R C 0.952 177.265 176.300 0.020 0.000 1.009 50 R CA 0.469 56.576 56.100 0.012 0.000 1.063 50 R CB 0.127 30.431 30.300 0.006 0.000 0.945 50 R HN 0.756 nan 8.270 nan 0.000 0.414 51 A N 5.397 128.228 122.820 0.019 0.000 2.407 51 A HA 0.171 4.495 4.320 0.007 0.000 0.248 51 A C 0.243 177.848 177.584 0.036 0.000 1.082 51 A CA -0.485 51.567 52.037 0.025 0.000 0.785 51 A CB 0.312 19.326 19.000 0.022 0.000 1.020 51 A HN 0.874 nan 8.150 nan 0.000 0.489 52 I N 1.642 122.238 120.570 0.044 0.000 2.581 52 I HA 0.447 4.621 4.170 0.007 0.000 0.288 52 I C 0.689 176.839 176.117 0.056 0.000 1.047 52 I CA 0.462 61.797 61.300 0.058 0.000 1.374 52 I CB 1.196 39.234 38.000 0.064 0.000 1.423 52 I HN 0.875 nan 8.210 nan 0.000 0.549 53 T N 0.683 115.278 114.554 0.069 0.000 2.883 53 T HA 0.241 4.595 4.350 0.007 0.000 0.296 53 T C 0.707 175.462 174.700 0.091 0.000 1.117 53 T CA -0.027 62.113 62.100 0.068 0.000 1.006 53 T CB 1.501 70.406 68.868 0.060 0.000 1.191 53 T HN 0.667 nan 8.240 nan 0.000 0.508 54 T N -1.688 112.920 114.554 0.089 0.000 3.155 54 T HA -0.001 4.353 4.350 0.007 0.000 0.264 54 T C 1.586 176.372 174.700 0.142 0.000 1.160 54 T CA 1.208 63.378 62.100 0.115 0.000 1.075 54 T CB -1.012 67.915 68.868 0.099 0.000 0.921 54 T HN 0.912 nan 8.240 nan 0.000 0.533 55 T N -2.032 112.596 114.554 0.122 0.000 3.069 55 T HA 0.171 4.525 4.350 0.007 0.000 0.252 55 T C 0.094 174.879 174.700 0.143 0.000 1.053 55 T CA -0.555 61.617 62.100 0.119 0.000 0.964 55 T CB -0.150 68.769 68.868 0.084 0.000 1.005 55 T HN 0.152 nan 8.240 nan 0.000 0.532 56 D N 2.647 123.150 120.400 0.171 0.000 2.424 56 D HA 0.238 4.881 4.640 0.007 0.000 0.244 56 D C 0.367 176.846 176.300 0.298 0.000 1.134 56 D CA 0.111 54.233 54.000 0.204 0.000 0.881 56 D CB 0.773 41.695 40.800 0.203 0.000 1.191 56 D HN 0.345 nan 8.370 nan 0.000 0.445 57 R N 1.319 121.959 120.500 0.234 0.000 2.560 57 R HA 0.582 4.926 4.340 0.007 0.000 0.270 57 R C -0.167 176.275 176.300 0.238 0.000 1.074 57 R CA -0.442 55.738 56.100 0.133 0.000 1.140 57 R CB 0.667 31.002 30.300 0.059 0.000 1.073 57 R HN 0.451 nan 8.270 nan 0.000 0.527 58 F N -2.604 117.312 119.950 -0.057 0.000 2.741 58 F HA 0.494 5.026 4.527 0.007 0.000 0.313 58 F C -0.985 174.547 175.800 -0.447 0.000 1.153 58 F CA -1.557 56.285 58.000 -0.263 0.000 0.931 58 F CB 1.063 39.994 39.000 -0.114 0.000 1.335 58 F HN 0.123 nan 8.300 nan 0.000 0.460 59 R N 1.420 121.496 120.500 -0.708 0.000 2.234 59 R HA 0.445 4.789 4.340 0.007 0.000 0.324 59 R C 0.779 176.982 176.300 -0.161 0.000 1.054 59 R CA -0.142 55.660 56.100 -0.497 0.000 0.912 59 R CB 1.723 31.712 30.300 -0.518 0.000 1.030 59 R HN 0.788 nan 8.270 nan 0.000 0.455 60 V N 1.150 121.000 119.914 -0.108 0.000 3.461 60 V HA 0.140 4.264 4.120 0.007 0.000 0.267 60 V C 1.211 177.370 176.094 0.110 0.000 1.186 60 V CA 0.944 63.295 62.300 0.085 0.000 1.154 60 V CB -0.881 30.946 31.823 0.006 0.000 0.802 60 V HN 1.052 nan 8.190 nan 0.000 0.474 61 G N 1.161 109.990 108.800 0.049 0.000 2.622 61 G HA2 -0.412 3.552 3.960 0.007 0.000 0.307 61 G HA3 -0.412 3.552 3.960 0.007 0.000 0.307 61 G C 1.027 175.974 174.900 0.078 0.000 1.226 61 G CA 0.852 46.003 45.100 0.085 0.000 0.997 61 G HN 0.719 nan 8.290 nan 0.000 0.551 62 S N -0.069 115.712 115.700 0.134 0.000 2.465 62 S HA -0.022 4.452 4.470 0.007 0.000 0.241 62 S C 2.427 176.982 174.600 -0.074 0.000 1.000 62 S CA 1.476 59.743 58.200 0.112 0.000 0.964 62 S CB -0.245 63.120 63.200 0.276 0.000 0.763 62 S HN 0.742 nan 8.310 nan 0.000 0.512 63 V N 1.490 121.434 119.914 0.050 0.000 2.720 63 V HA -0.158 3.966 4.120 0.007 0.000 0.256 63 V C 2.298 178.443 176.094 0.086 0.000 1.082 63 V CA 1.768 64.121 62.300 0.088 0.000 1.101 63 V CB -1.278 30.721 31.823 0.293 0.000 0.693 63 V HN 0.507 nan 8.190 nan 0.000 0.479 64 T N -0.339 114.244 114.554 0.048 0.000 2.822 64 T HA -0.240 4.114 4.350 0.007 0.000 0.270 64 T C 1.885 176.622 174.700 0.062 0.000 1.064 64 T CA 1.351 63.492 62.100 0.067 0.000 1.131 64 T CB -0.239 68.642 68.868 0.022 0.000 0.858 64 T HN 0.534 nan 8.240 nan 0.000 0.483 65 K N 0.942 121.237 120.400 -0.175 0.000 2.152 65 K HA -0.053 4.270 4.320 0.007 0.000 0.206 65 K C 2.659 179.166 176.600 -0.155 0.000 1.048 65 K CA 1.338 57.366 56.287 -0.432 0.000 0.933 65 K CB -0.137 31.808 32.500 -0.924 0.000 0.721 65 K HN 0.229 nan 8.250 nan 0.000 0.447 66 S N 0.613 116.283 115.700 -0.049 0.000 2.387 66 S HA -0.053 4.421 4.470 0.007 0.000 0.226 66 S C 1.668 176.335 174.600 0.111 0.000 1.026 66 S CA 1.011 59.285 58.200 0.124 0.000 0.972 66 S CB -0.234 63.137 63.200 0.286 0.000 0.814 66 S HN 0.181 nan 8.310 nan 0.000 0.477 67 F N 2.154 122.078 119.950 -0.043 0.000 2.134 67 F HA -0.083 4.448 4.527 0.006 0.000 0.299 67 F C 2.788 178.680 175.800 0.153 0.000 1.097 67 F CA 0.991 58.908 58.000 -0.138 0.000 1.264 67 F CB -0.805 37.851 39.000 -0.575 0.000 1.001 67 F HN 0.085 nan 8.300 nan 0.000 0.479 68 S N 0.012 115.973 115.700 0.435 0.000 2.368 68 S HA -0.210 4.264 4.470 0.007 0.000 0.225 68 S C 2.359 177.160 174.600 0.334 0.000 1.030 68 S CA 1.106 59.578 58.200 0.452 0.000 0.999 68 S CB -0.757 62.764 63.200 0.534 0.000 0.844 68 S HN 0.375 nan 8.310 nan 0.000 0.459 69 A N 1.041 124.089 122.820 0.381 0.000 1.902 69 A HA -0.054 4.270 4.320 0.007 0.000 0.217 69 A C 2.343 180.026 177.584 0.164 0.000 1.181 69 A CA 1.500 53.714 52.037 0.295 0.000 0.623 69 A CB -0.948 18.248 19.000 0.328 0.000 0.818 69 A HN 0.337 nan 8.150 nan 0.000 0.443 70 V N -0.334 119.680 119.914 0.166 0.000 2.332 70 V HA -0.249 3.875 4.120 0.007 0.000 0.248 70 V C 2.600 178.745 176.094 0.086 0.000 1.055 70 V CA 2.062 64.429 62.300 0.112 0.000 1.038 70 V CB -0.691 31.222 31.823 0.149 0.000 0.651 70 V HN 0.388 nan 8.190 nan 0.000 0.450 71 V N -0.337 119.644 119.914 0.112 0.000 2.295 71 V HA -0.271 3.853 4.120 0.007 0.000 0.246 71 V C 2.291 178.382 176.094 -0.005 0.000 1.049 71 V CA 2.071 64.398 62.300 0.045 0.000 1.024 71 V CB -0.528 31.309 31.823 0.024 0.000 0.648 71 V HN 0.446 nan 8.190 nan 0.000 0.447 72 L N -0.818 120.405 121.223 0.000 0.000 2.046 72 L HA -0.188 4.156 4.340 0.007 0.000 0.208 72 L C 2.375 179.218 176.870 -0.045 0.000 1.077 72 L CA 1.477 56.288 54.840 -0.050 0.000 0.747 72 L CB -0.484 41.541 42.059 -0.056 0.000 0.896 72 L HN 0.308 nan 8.230 nan 0.000 0.432 73 L N -0.959 120.257 121.223 -0.012 0.000 2.141 73 L HA -0.202 4.141 4.340 0.007 0.000 0.209 73 L C 2.618 179.471 176.870 -0.028 0.000 1.094 73 L CA 1.042 55.870 54.840 -0.020 0.000 0.763 73 L CB -0.402 41.651 42.059 -0.009 0.000 0.908 73 L HN 0.346 nan 8.230 nan 0.000 0.437 74 Q N -0.190 119.597 119.800 -0.022 0.000 2.123 74 Q HA -0.128 4.216 4.340 0.007 0.000 0.199 74 Q C 2.362 178.337 176.000 -0.041 0.000 0.966 74 Q CA 1.065 56.852 55.803 -0.026 0.000 0.845 74 Q CB -0.019 28.709 28.738 -0.017 0.000 0.907 74 Q HN 0.534 nan 8.270 nan 0.000 0.439 75 L N -0.098 121.091 121.223 -0.057 0.000 2.141 75 L HA -0.156 4.188 4.340 0.007 0.000 0.209 75 L C 2.261 179.086 176.870 -0.075 0.000 1.094 75 L CA 0.613 55.406 54.840 -0.079 0.000 0.763 75 L CB -0.392 41.596 42.059 -0.119 0.000 0.908 75 L HN 0.092 nan 8.230 nan 0.000 0.437 76 V N -0.459 119.416 119.914 -0.066 0.000 2.358 76 V HA -0.262 3.862 4.120 0.007 0.000 0.246 76 V C 2.089 178.161 176.094 -0.038 0.000 1.047 76 V CA 1.755 64.024 62.300 -0.052 0.000 1.035 76 V CB -0.473 31.324 31.823 -0.044 0.000 0.658 76 V HN 0.394 nan 8.190 nan 0.000 0.452 77 D N 0.194 120.573 120.400 -0.036 0.000 2.149 77 D HA -0.165 4.479 4.640 0.007 0.000 0.198 77 D C 2.122 178.405 176.300 -0.027 0.000 0.990 77 D CA 1.241 55.223 54.000 -0.029 0.000 0.839 77 D CB -0.144 40.639 40.800 -0.028 0.000 0.948 77 D HN 0.571 nan 8.370 nan 0.000 0.460 78 E N -0.672 119.509 120.200 -0.032 0.000 2.502 78 E HA 0.168 4.522 4.350 0.007 0.000 0.194 78 E C 1.168 177.751 176.600 -0.028 0.000 1.062 78 E CA 0.387 56.769 56.400 -0.030 0.000 0.867 78 E CB 0.264 29.944 29.700 -0.034 0.000 0.888 78 E HN 0.272 nan 8.360 nan 0.000 0.510 79 G N 1.820 110.603 108.800 -0.029 0.000 2.136 79 G HA2 -0.341 3.622 3.960 0.007 0.000 0.242 79 G HA3 -0.341 3.622 3.960 0.007 0.000 0.242 79 G C 0.756 175.644 174.900 -0.021 0.000 0.989 79 G CA 0.656 45.745 45.100 -0.020 0.000 0.682 79 G HN 0.271 nan 8.290 nan 0.000 0.522 80 K N -1.365 119.007 120.400 -0.046 0.000 2.356 80 K HA 0.475 4.799 4.320 0.007 0.000 0.195 80 K C 0.531 177.063 176.600 -0.114 0.000 1.037 80 K CA 0.359 56.606 56.287 -0.067 0.000 1.014 80 K CB 0.669 33.113 32.500 -0.094 0.000 0.815 80 K HN 0.373 nan 8.250 nan 0.000 0.507 81 L N 0.527 121.681 121.223 -0.116 0.000 2.422 81 L HA 0.400 4.744 4.340 0.007 0.000 0.264 81 L C -2.045 174.810 176.870 -0.025 0.000 0.984 81 L CA -0.565 54.169 54.840 -0.177 0.000 0.819 81 L CB 2.203 44.104 42.059 -0.264 0.000 1.330 81 L HN -0.161 nan 8.230 nan 0.000 0.410 82 D N 3.826 124.278 120.400 0.087 0.000 2.492 82 D HA 0.278 4.922 4.640 0.007 0.000 0.248 82 D C 0.916 177.264 176.300 0.079 0.000 1.101 82 D CA -0.330 53.720 54.000 0.083 0.000 0.840 82 D CB 1.643 42.509 40.800 0.110 0.000 1.209 82 D HN 0.688 nan 8.370 nan 0.000 0.524 83 L N 2.195 123.434 121.223 0.027 0.000 2.187 83 L HA -0.118 4.226 4.340 0.007 0.000 0.213 83 L C 1.081 177.969 176.870 0.030 0.000 1.100 83 L CA 0.972 55.822 54.840 0.016 0.000 0.765 83 L CB -0.011 42.046 42.059 -0.004 0.000 0.904 83 L HN 0.379 nan 8.230 nan 0.000 0.437 84 D N 0.007 120.427 120.400 0.033 0.000 2.349 84 D HA 0.174 4.818 4.640 0.007 0.000 0.214 84 D C 0.833 177.146 176.300 0.021 0.000 1.063 84 D CA 0.170 54.184 54.000 0.023 0.000 0.847 84 D CB 0.450 41.257 40.800 0.011 0.000 0.933 84 D HN 0.184 nan 8.370 nan 0.000 0.513 85 A N 0.855 123.704 122.820 0.049 0.000 2.322 85 A HA 0.331 4.655 4.320 0.007 0.000 0.269 85 A C 0.655 178.239 177.584 0.001 0.000 1.094 85 A CA -0.295 51.743 52.037 0.002 0.000 0.807 85 A CB 0.777 19.774 19.000 -0.004 0.000 1.047 85 A HN 0.067 nan 8.150 nan 0.000 0.487 86 S N 0.966 116.623 115.700 -0.072 0.000 2.572 86 S HA 0.152 4.625 4.470 0.007 0.000 0.279 86 S C 1.240 175.816 174.600 -0.040 0.000 1.341 86 S CA -0.182 57.986 58.200 -0.055 0.000 1.043 86 S CB 0.492 63.645 63.200 -0.078 0.000 0.887 86 S HN 0.736 nan 8.310 nan 0.000 0.516 87 V N 4.446 124.368 119.914 0.014 0.000 2.343 87 V HA -0.138 3.986 4.120 0.007 0.000 0.247 87 V C 2.223 178.331 176.094 0.024 0.000 1.051 87 V CA 2.038 64.374 62.300 0.062 0.000 1.036 87 V CB -0.969 30.865 31.823 0.019 0.000 0.654 87 V HN 0.814 nan 8.190 nan 0.000 0.451 88 N N -0.160 118.524 118.700 -0.027 0.000 2.443 88 N HA -0.120 4.623 4.740 0.007 0.000 0.184 88 N C 1.800 177.252 175.510 -0.098 0.000 1.037 88 N CA 1.441 54.465 53.050 -0.043 0.000 0.896 88 N CB -0.380 38.083 38.487 -0.039 0.000 0.959 88 N HN 0.448 nan 8.380 nan 0.000 0.442 89 T N -0.245 114.186 114.554 -0.204 0.000 2.821 89 T HA -0.074 4.280 4.350 0.007 0.000 0.267 89 T C 1.184 175.657 174.700 -0.378 0.000 1.046 89 T CA 1.077 62.959 62.100 -0.363 0.000 1.139 89 T CB -0.124 68.395 68.868 -0.582 0.000 0.871 89 T HN 0.295 nan 8.240 nan 0.000 0.454 90 Y N 0.136 120.409 120.300 -0.045 0.000 2.436 90 Y HA 0.416 4.971 4.550 0.007 0.000 0.288 90 Y C 0.917 176.785 175.900 -0.052 0.000 1.112 90 Y CA 0.012 58.080 58.100 -0.052 0.000 1.220 90 Y CB 0.217 38.638 38.460 -0.065 0.000 1.073 90 Y HN 0.047 nan 8.280 nan 0.000 0.552 91 L N 3.444 124.719 121.223 0.087 0.000 2.457 91 L HA 0.354 4.698 4.340 0.007 0.000 0.252 91 L C -2.625 174.249 176.870 0.007 0.000 1.132 91 L CA -1.963 52.898 54.840 0.035 0.000 0.938 91 L CB 1.031 43.103 42.059 0.021 0.000 1.246 91 L HN -0.192 nan 8.230 nan 0.000 0.476 92 P HA 0.009 nan 4.420 nan 0.000 0.264 92 P C 0.947 178.243 177.300 -0.007 0.000 1.193 92 P CA 0.918 64.008 63.100 -0.015 0.000 0.763 92 P CB 1.200 32.888 31.700 -0.019 0.000 0.810 93 G N 2.157 110.952 108.800 -0.009 0.000 2.168 93 G HA2 -0.324 3.640 3.960 0.007 0.000 0.263 93 G HA3 -0.324 3.640 3.960 0.007 0.000 0.263 93 G C 0.511 175.413 174.900 0.004 0.000 0.977 93 G CA 0.336 45.434 45.100 -0.003 0.000 0.659 93 G HN 0.544 nan 8.290 nan 0.000 0.533 94 L N -0.269 120.956 121.223 0.004 0.000 2.007 94 L HA 0.451 4.795 4.340 0.007 0.000 0.205 94 L C 1.562 178.441 176.870 0.014 0.000 1.073 94 L CA 1.539 56.386 54.840 0.010 0.000 0.744 94 L CB -0.108 41.956 42.059 0.008 0.000 0.898 94 L HN 0.345 nan 8.230 nan 0.000 0.435 95 L N 0.703 121.932 121.223 0.010 0.000 2.360 95 L HA 0.297 4.641 4.340 0.007 0.000 0.271 95 L C -1.240 175.637 176.870 0.013 0.000 1.057 95 L CA -1.597 53.252 54.840 0.016 0.000 0.803 95 L CB 0.636 42.703 42.059 0.013 0.000 1.207 95 L HN 0.017 nan 8.230 nan 0.000 0.445 96 P HA -0.076 nan 4.420 nan 0.000 0.226 96 P C -0.173 177.133 177.300 0.010 0.000 1.153 96 P CA 0.911 64.020 63.100 0.014 0.000 0.777 96 P CB 0.346 32.059 31.700 0.020 0.000 0.794 97 D N -0.045 120.361 120.400 0.010 0.000 2.492 97 D HA 0.100 4.744 4.640 0.007 0.000 0.248 97 D C 0.388 176.687 176.300 -0.001 0.000 1.101 97 D CA -0.439 53.565 54.000 0.006 0.000 0.840 97 D CB 1.144 41.951 40.800 0.012 0.000 1.209 97 D HN -0.309 nan 8.370 nan 0.000 0.524 98 D N 2.268 122.663 120.400 -0.008 0.000 2.310 98 D HA -0.041 4.603 4.640 0.007 0.000 0.212 98 D C 1.459 177.749 176.300 -0.018 0.000 0.965 98 D CA 0.573 54.562 54.000 -0.018 0.000 0.879 98 D CB 0.344 41.129 40.800 -0.024 0.000 0.921 98 D HN 0.413 nan 8.370 nan 0.000 0.510 99 R N -0.012 120.483 120.500 -0.008 0.000 2.275 99 R HA 0.166 4.510 4.340 0.007 0.000 0.199 99 R C 0.717 177.017 176.300 -0.001 0.000 0.989 99 R CA 0.053 56.150 56.100 -0.005 0.000 1.016 99 R CB 0.344 30.644 30.300 0.001 0.000 0.918 99 R HN 0.153 nan 8.270 nan 0.000 0.473 100 I N 2.628 123.198 120.570 0.000 0.000 2.505 100 I HA -0.035 4.139 4.170 0.007 0.000 0.287 100 I C 0.901 177.018 176.117 -0.001 0.000 1.104 100 I CA 0.149 61.451 61.300 0.003 0.000 1.387 100 I CB 0.680 38.683 38.000 0.005 0.000 1.404 100 I HN 0.124 nan 8.210 nan 0.000 0.528 101 T N 2.262 116.817 114.554 0.002 0.000 2.936 101 T HA 0.323 4.677 4.350 0.007 0.000 0.282 101 T C 1.166 175.866 174.700 -0.000 0.000 1.003 101 T CA -0.882 61.222 62.100 0.007 0.000 1.005 101 T CB 1.963 70.837 68.868 0.011 0.000 1.097 101 T HN 0.225 nan 8.240 nan 0.000 0.532 102 V N 1.008 120.931 119.914 0.016 0.000 2.343 102 V HA -0.123 4.001 4.120 0.007 0.000 0.247 102 V C 3.019 179.086 176.094 -0.044 0.000 1.051 102 V CA 2.105 64.392 62.300 -0.021 0.000 1.036 102 V CB -0.994 30.831 31.823 0.003 0.000 0.654 102 V HN 0.924 nan 8.190 nan 0.000 0.451 103 R N -0.267 120.225 120.500 -0.013 0.000 2.091 103 R HA -0.231 4.113 4.340 0.007 0.000 0.238 103 R C 2.422 178.726 176.300 0.006 0.000 1.136 103 R CA 1.993 58.091 56.100 -0.002 0.000 0.959 103 R CB -0.192 30.115 30.300 0.011 0.000 0.856 103 R HN 0.625 nan 8.270 nan 0.000 0.437 104 Q N -0.565 119.238 119.800 0.004 0.000 2.084 104 Q HA -0.125 4.219 4.340 0.007 0.000 0.202 104 Q C 2.165 178.150 176.000 -0.026 0.000 0.978 104 Q CA 1.582 57.393 55.803 0.013 0.000 0.844 104 Q CB 0.035 28.782 28.738 0.016 0.000 0.898 104 Q HN 0.190 nan 8.270 nan 0.000 0.426 105 V N 0.820 120.687 119.914 -0.078 0.000 2.343 105 V HA -0.268 3.856 4.120 0.007 0.000 0.247 105 V C 2.089 178.012 176.094 -0.284 0.000 1.051 105 V CA 1.726 63.926 62.300 -0.167 0.000 1.036 105 V CB -0.341 31.370 31.823 -0.187 0.000 0.654 105 V HN 0.435 nan 8.190 nan 0.000 0.451 106 M N 0.238 119.708 119.600 -0.217 0.000 2.394 106 M HA -0.074 4.410 4.480 0.007 0.000 0.264 106 M C 1.797 178.196 176.300 0.164 0.000 1.073 106 M CA 1.711 56.937 55.300 -0.123 0.000 1.111 106 M CB -0.249 32.336 32.600 -0.026 0.000 1.401 106 M HN 0.526 nan 8.290 nan 0.000 0.448 107 S N -2.308 113.464 115.700 0.121 0.000 2.554 107 S HA 0.093 4.567 4.470 0.007 0.000 0.226 107 S C 0.220 174.972 174.600 0.254 0.000 0.980 107 S CA -0.476 57.919 58.200 0.326 0.000 0.939 107 S CB -0.287 63.086 63.200 0.288 0.000 0.832 107 S HN 0.495 nan 8.310 nan 0.000 0.486 108 H N 1.062 120.185 119.070 0.088 0.000 2.839 108 H HA -0.097 4.463 4.556 0.006 0.000 0.298 108 H C 0.243 175.520 175.328 -0.085 0.000 1.224 108 H CA 0.993 56.964 56.048 -0.129 0.000 1.144 108 H CB -1.636 27.842 29.762 -0.474 0.000 1.372 108 H HN 0.596 nan 8.280 nan 0.000 0.408 109 R N -0.051 120.497 120.500 0.079 0.000 2.577 109 R HA 0.111 4.455 4.340 0.007 0.000 0.344 109 R C 1.673 177.998 176.300 0.043 0.000 1.037 109 R CA 0.702 56.850 56.100 0.080 0.000 1.102 109 R CB 0.606 30.976 30.300 0.117 0.000 1.313 109 R HN 0.307 nan 8.270 nan 0.000 0.561 110 S N -0.724 114.988 115.700 0.020 0.000 2.470 110 S HA 0.043 4.517 4.470 0.007 0.000 0.225 110 S C 1.585 176.201 174.600 0.026 0.000 1.006 110 S CA 0.715 58.925 58.200 0.016 0.000 0.934 110 S CB 0.314 63.514 63.200 -0.001 0.000 0.778 110 S HN 0.439 nan 8.310 nan 0.000 0.517 111 G N 0.906 109.721 108.800 0.025 0.000 2.159 111 G HA2 -0.222 3.742 3.960 0.007 0.000 0.256 111 G HA3 -0.222 3.742 3.960 0.007 0.000 0.256 111 G C -0.047 174.888 174.900 0.059 0.000 0.977 111 G CA 0.208 45.331 45.100 0.037 0.000 0.652 111 G HN 0.547 nan 8.290 nan 0.000 0.531 112 L N 0.555 121.811 121.223 0.055 0.000 2.410 112 L HA 0.345 4.689 4.340 0.007 0.000 0.273 112 L C 1.097 178.030 176.870 0.105 0.000 1.144 112 L CA -1.012 53.884 54.840 0.094 0.000 0.863 112 L CB 0.377 42.486 42.059 0.084 0.000 1.140 112 L HN 0.266 nan 8.230 nan 0.000 0.463 113 Y N 3.384 123.702 120.300 0.030 0.000 2.597 113 Y HA -0.073 4.481 4.550 0.007 0.000 0.336 113 Y C 0.513 176.401 175.900 -0.019 0.000 1.216 113 Y CA -0.132 57.956 58.100 -0.019 0.000 1.463 113 Y CB 0.485 38.923 38.460 -0.037 0.000 1.303 113 Y HN 0.490 nan 8.280 nan 0.000 0.576 114 D N 5.500 125.461 120.400 -0.732 0.000 2.365 114 D HA -0.035 4.609 4.640 0.007 0.000 0.237 114 D C 0.440 176.354 176.300 -0.643 0.000 1.190 114 D CA -0.196 53.468 54.000 -0.560 0.000 0.867 114 D CB 0.129 40.646 40.800 -0.472 0.000 1.050 114 D HN 0.666 nan 8.370 nan 0.000 0.491 115 Y N 1.536 121.783 120.300 -0.089 0.000 2.403 115 Y HA -0.167 4.387 4.550 0.006 0.000 0.291 115 Y C 2.036 177.897 175.900 -0.065 0.000 1.143 115 Y CA 1.328 59.449 58.100 0.034 0.000 1.257 115 Y CB -1.221 37.279 38.460 0.066 0.000 0.984 115 Y HN 0.298 nan 8.280 nan 0.000 0.550 116 T N -2.362 111.846 114.554 -0.576 0.000 3.007 116 T HA -0.163 4.190 4.350 0.007 0.000 0.270 116 T C 1.424 175.996 174.700 -0.214 0.000 1.107 116 T CA 1.306 63.199 62.100 -0.345 0.000 1.118 116 T CB -0.781 68.021 68.868 -0.110 0.000 0.889 116 T HN 0.636 nan 8.240 nan 0.000 0.506 117 N N 1.144 119.717 118.700 -0.212 0.000 2.289 117 N HA -0.107 4.637 4.740 0.007 0.000 0.184 117 N C 1.031 176.531 175.510 -0.016 0.000 1.016 117 N CA 1.263 54.243 53.050 -0.118 0.000 0.872 117 N CB -0.050 38.307 38.487 -0.215 0.000 0.973 117 N HN 0.461 nan 8.380 nan 0.000 0.433 118 D N 0.572 120.978 120.400 0.010 0.000 2.197 118 D HA 0.034 4.678 4.640 0.007 0.000 0.212 118 D C 2.032 178.279 176.300 -0.087 0.000 0.963 118 D CA 0.622 54.652 54.000 0.050 0.000 0.864 118 D CB -0.107 40.790 40.800 0.161 0.000 1.009 118 D HN 0.135 nan 8.370 nan 0.000 0.479 119 M N -0.296 119.142 119.600 -0.269 0.000 2.080 119 M HA -0.134 4.350 4.480 0.007 0.000 0.260 119 M C 0.463 176.360 176.300 -0.671 0.000 1.068 119 M CA 1.339 56.274 55.300 -0.608 0.000 1.109 119 M CB -0.120 31.773 32.600 -1.178 0.000 1.342 119 M HN -0.056 nan 8.290 nan 0.000 0.405 120 F N -0.636 119.272 119.950 -0.070 0.000 2.925 120 F HA 0.397 4.928 4.527 0.006 0.000 0.302 120 F C 1.521 177.297 175.800 -0.040 0.000 1.189 120 F CA -0.594 57.358 58.000 -0.080 0.000 1.346 120 F CB -1.369 37.538 39.000 -0.156 0.000 0.954 120 F HN -0.010 nan 8.300 nan 0.000 0.506 121 A N -0.503 122.361 122.820 0.075 0.000 1.978 121 A HA -0.119 4.205 4.320 0.007 0.000 0.220 121 A C 1.085 178.715 177.584 0.076 0.000 1.170 121 A CA 1.195 53.271 52.037 0.065 0.000 0.636 121 A CB -0.302 18.727 19.000 0.048 0.000 0.810 121 A HN 0.453 nan 8.150 nan 0.000 0.448 122 Q N -1.042 118.812 119.800 0.091 0.000 2.325 122 Q HA 0.359 4.703 4.340 0.007 0.000 0.270 122 Q C 0.351 176.422 176.000 0.119 0.000 1.020 122 Q CA -0.227 55.626 55.803 0.084 0.000 0.785 122 Q CB 1.738 30.518 28.738 0.069 0.000 1.259 122 Q HN 0.323 nan 8.270 nan 0.000 0.452 123 T N 0.671 115.276 114.554 0.085 0.000 2.555 123 T HA -0.181 4.173 4.350 0.007 0.000 0.264 123 T C 1.750 176.507 174.700 0.094 0.000 1.083 123 T CA 1.720 63.856 62.100 0.060 0.000 1.179 123 T CB -0.043 68.820 68.868 -0.009 0.000 0.863 123 T HN 0.361 nan 8.240 nan 0.000 0.412 124 V N 2.329 122.295 119.914 0.087 0.000 2.307 124 V HA -0.081 4.043 4.120 0.007 0.000 0.245 124 V C -0.498 175.705 176.094 0.182 0.000 1.045 124 V CA 1.619 64.003 62.300 0.141 0.000 1.024 124 V CB -1.567 30.313 31.823 0.096 0.000 0.651 124 V HN 0.371 nan 8.190 nan 0.000 0.449 125 P HA -0.100 nan 4.420 nan 0.000 0.217 125 P C 1.730 179.112 177.300 0.136 0.000 1.150 125 P CA 1.795 64.961 63.100 0.110 0.000 0.832 125 P CB -0.291 31.457 31.700 0.080 0.000 0.787 126 G N -0.843 108.075 108.800 0.197 0.000 2.421 126 G HA2 -0.287 3.677 3.960 0.007 0.000 0.216 126 G HA3 -0.287 3.677 3.960 0.007 0.000 0.216 126 G C 1.395 176.518 174.900 0.372 0.000 1.171 126 G CA 0.329 45.592 45.100 0.272 0.000 0.775 126 G HN 0.175 nan 8.290 nan 0.000 0.543 127 F N 1.613 121.676 119.950 0.189 0.000 2.095 127 F HA -0.060 4.471 4.527 0.006 0.000 0.298 127 F C 2.454 178.322 175.800 0.114 0.000 1.104 127 F CA 2.009 60.066 58.000 0.095 0.000 1.232 127 F CB -0.375 38.611 39.000 -0.025 0.000 0.987 127 F HN 0.323 nan 8.300 nan 0.000 0.475 128 E N -0.848 119.313 120.200 -0.064 0.000 2.153 128 E HA -0.223 4.131 4.350 0.007 0.000 0.194 128 E C 2.348 178.880 176.600 -0.114 0.000 0.988 128 E CA 1.195 57.494 56.400 -0.169 0.000 0.811 128 E CB -0.335 29.357 29.700 -0.014 0.000 0.746 128 E HN 0.415 nan 8.360 nan 0.000 0.466 129 S N -0.405 115.288 115.700 -0.012 0.000 2.383 129 S HA -0.113 4.361 4.470 0.007 0.000 0.227 129 S C 1.953 176.582 174.600 0.048 0.000 1.026 129 S CA 1.373 59.586 58.200 0.022 0.000 0.981 129 S CB 0.064 63.296 63.200 0.053 0.000 0.818 129 S HN 0.355 nan 8.310 nan 0.000 0.472 130 V N 0.844 120.812 119.914 0.091 0.000 3.621 130 V HA 0.282 4.406 4.120 0.007 0.000 0.263 130 V C 2.092 178.294 176.094 0.180 0.000 1.272 130 V CA 0.645 63.083 62.300 0.230 0.000 1.080 130 V CB -0.685 31.391 31.823 0.422 0.000 0.816 130 V HN 0.560 nan 8.190 nan 0.000 0.451 131 R N 3.483 123.933 120.500 -0.084 0.000 2.133 131 R HA -0.189 4.155 4.340 0.007 0.000 0.247 131 R C 1.423 177.709 176.300 -0.024 0.000 1.151 131 R CA 2.440 58.446 56.100 -0.157 0.000 0.971 131 R CB -1.051 28.806 30.300 -0.737 0.000 0.866 131 R HN 0.712 nan 8.270 nan 0.000 0.447 132 N N 0.500 119.165 118.700 -0.058 0.000 2.238 132 N HA 0.106 4.850 4.740 0.007 0.000 0.222 132 N C -0.735 174.739 175.510 -0.061 0.000 1.133 132 N CA -0.234 52.787 53.050 -0.048 0.000 0.854 132 N CB 0.497 38.944 38.487 -0.067 0.000 1.041 132 N HN 0.208 nan 8.380 nan 0.000 0.510 133 K N 0.027 120.398 120.400 -0.049 0.000 2.098 133 K HA 0.523 4.847 4.320 0.007 0.000 0.258 133 K C -0.892 175.574 176.600 -0.224 0.000 0.973 133 K CA -0.806 55.357 56.287 -0.207 0.000 0.898 133 K CB 2.414 34.696 32.500 -0.362 0.000 1.057 133 K HN -0.174 nan 8.250 nan 0.000 0.447 134 V N 3.859 123.564 119.914 -0.350 0.000 2.444 134 V HA 0.397 4.521 4.120 0.007 0.000 0.294 134 V C -1.000 174.904 176.094 -0.317 0.000 1.022 134 V CA -0.743 61.440 62.300 -0.196 0.000 0.850 134 V CB 0.590 32.331 31.823 -0.137 0.000 0.992 134 V HN 0.546 nan 8.190 nan 0.000 0.426 135 F N 2.088 122.083 119.950 0.075 0.000 2.507 135 F HA 0.674 5.205 4.527 0.006 0.000 0.327 135 F C 0.838 176.619 175.800 -0.030 0.000 1.068 135 F CA -0.493 57.521 58.000 0.023 0.000 0.965 135 F CB 2.108 41.122 39.000 0.023 0.000 1.192 135 F HN 0.519 nan 8.300 nan 0.000 0.476 136 S N 0.407 116.200 115.700 0.155 0.000 2.687 136 S HA 0.321 4.795 4.470 0.007 0.000 0.283 136 S C 0.487 175.099 174.600 0.019 0.000 1.170 136 S CA -0.541 57.672 58.200 0.022 0.000 1.008 136 S CB 0.660 63.894 63.200 0.056 0.000 1.026 136 S HN 0.531 nan 8.310 nan 0.000 0.541 137 Y N 0.496 120.832 120.300 0.060 0.000 2.165 137 Y HA -0.126 4.428 4.550 0.006 0.000 0.286 137 Y C 2.955 178.854 175.900 -0.002 0.000 1.155 137 Y CA 1.865 59.974 58.100 0.015 0.000 1.164 137 Y CB -0.859 37.605 38.460 0.007 0.000 0.978 137 Y HN 0.742 nan 8.280 nan 0.000 0.513 138 Q N 0.723 120.631 119.800 0.181 0.000 2.135 138 Q HA -0.187 4.157 4.340 0.007 0.000 0.204 138 Q C 1.540 177.577 176.000 0.062 0.000 0.981 138 Q CA 2.065 57.929 55.803 0.101 0.000 0.856 138 Q CB -0.382 28.408 28.738 0.086 0.000 0.902 138 Q HN 0.378 nan 8.270 nan 0.000 0.425 139 D N -0.338 120.107 120.400 0.076 0.000 2.104 139 D HA -0.170 4.474 4.640 0.007 0.000 0.194 139 D C 1.859 178.130 176.300 -0.048 0.000 0.994 139 D CA 1.394 55.440 54.000 0.077 0.000 0.830 139 D CB -0.194 40.741 40.800 0.225 0.000 0.959 139 D HN 0.339 nan 8.370 nan 0.000 0.452 140 L N 0.369 121.490 121.223 -0.170 0.000 2.056 140 L HA -0.117 4.227 4.340 0.007 0.000 0.207 140 L C 2.411 179.097 176.870 -0.307 0.000 1.078 140 L CA 0.422 54.959 54.840 -0.505 0.000 0.749 140 L CB -0.255 41.405 42.059 -0.665 0.000 0.901 140 L HN 0.028 nan 8.230 nan 0.000 0.433 141 I N -0.076 120.442 120.570 -0.086 0.000 2.226 141 I HA -0.237 3.937 4.170 0.007 0.000 0.245 141 I C 2.558 178.698 176.117 0.038 0.000 1.100 141 I CA 1.650 62.961 61.300 0.018 0.000 1.374 141 I CB -1.469 36.556 38.000 0.042 0.000 1.057 141 I HN 0.252 nan 8.210 nan 0.000 0.413 142 T N 1.520 116.087 114.554 0.021 0.000 2.759 142 T HA -0.146 4.207 4.350 0.007 0.000 0.269 142 T C 1.983 176.716 174.700 0.054 0.000 1.042 142 T CA 1.057 63.179 62.100 0.036 0.000 1.140 142 T CB -0.259 68.627 68.868 0.032 0.000 0.864 142 T HN 0.063 nan 8.240 nan 0.000 0.455 143 L N 1.022 122.267 121.223 0.036 0.000 2.046 143 L HA -0.040 4.304 4.340 0.007 0.000 0.208 143 L C 2.738 179.752 176.870 0.240 0.000 1.077 143 L CA 1.500 56.399 54.840 0.098 0.000 0.747 143 L CB -1.109 40.963 42.059 0.021 0.000 0.896 143 L HN 0.225 nan 8.230 nan 0.000 0.432 144 S N -1.018 114.836 115.700 0.256 0.000 2.356 144 S HA -0.138 4.335 4.470 0.007 0.000 0.223 144 S C 1.892 176.664 174.600 0.286 0.000 1.032 144 S CA 0.873 59.299 58.200 0.378 0.000 1.005 144 S CB -0.211 63.188 63.200 0.331 0.000 0.867 144 S HN 0.243 nan 8.310 nan 0.000 0.449 145 L N 1.791 123.116 121.223 0.170 0.000 2.450 145 L HA 0.145 4.489 4.340 0.007 0.000 0.224 145 L C 2.148 179.052 176.870 0.057 0.000 1.149 145 L CA 1.383 56.287 54.840 0.106 0.000 0.816 145 L CB -0.743 41.358 42.059 0.070 0.000 0.932 145 L HN 0.300 nan 8.230 nan 0.000 0.449 146 K N -1.513 118.916 120.400 0.049 0.000 2.283 146 K HA -0.031 4.293 4.320 0.007 0.000 0.202 146 K C 0.268 176.727 176.600 -0.235 0.000 1.048 146 K CA 0.522 56.756 56.287 -0.088 0.000 0.948 146 K CB 0.019 32.444 32.500 -0.125 0.000 0.742 146 K HN 0.421 nan 8.250 nan 0.000 0.458 147 H N -0.810 118.165 119.070 -0.158 0.000 2.533 147 H HA 0.223 4.783 4.556 0.007 0.000 0.343 147 H C 0.444 175.710 175.328 -0.103 0.000 1.160 147 H CA -0.661 55.230 56.048 -0.262 0.000 1.218 147 H CB 1.575 30.896 29.762 -0.736 0.000 1.566 147 H HN 0.114 nan 8.280 nan 0.000 0.522 148 G N 0.505 109.330 108.800 0.042 0.000 2.621 148 G HA2 0.318 4.282 3.960 0.007 0.000 0.271 148 G HA3 0.318 4.282 3.960 0.007 0.000 0.271 148 G C 0.291 175.254 174.900 0.104 0.000 1.236 148 G CA -0.426 44.708 45.100 0.057 0.000 0.958 148 G HN 0.492 nan 8.290 nan 0.000 0.512 149 V N -1.860 118.107 119.914 0.088 0.000 3.051 149 V HA 0.445 4.569 4.120 0.007 0.000 0.306 149 V C 1.416 177.569 176.094 0.099 0.000 1.083 149 V CA 0.519 62.879 62.300 0.100 0.000 1.104 149 V CB 0.991 32.856 31.823 0.070 0.000 1.027 149 V HN 0.949 nan 8.190 nan 0.000 0.483 150 T N -1.110 113.504 114.554 0.100 0.000 3.057 150 T HA 0.174 4.528 4.350 0.007 0.000 0.254 150 T C 0.549 175.286 174.700 0.061 0.000 1.094 150 T CA 0.505 62.657 62.100 0.088 0.000 1.088 150 T CB -0.697 68.221 68.868 0.084 0.000 0.934 150 T HN 1.064 nan 8.240 nan 0.000 0.497 151 N N -0.112 118.620 118.700 0.053 0.000 3.046 151 N HA 0.459 5.203 4.740 0.007 0.000 0.243 151 N C -1.270 174.266 175.510 0.042 0.000 1.452 151 N CA -0.849 52.228 53.050 0.046 0.000 0.882 151 N CB 1.391 39.905 38.487 0.045 0.000 1.425 151 N HN 0.167 nan 8.380 nan 0.000 0.517 152 A N 0.292 123.136 122.820 0.039 0.000 2.425 152 A HA 0.430 4.754 4.320 0.007 0.000 0.242 152 A C -2.261 175.344 177.584 0.036 0.000 1.077 152 A CA -0.845 51.213 52.037 0.035 0.000 0.781 152 A CB -0.772 18.247 19.000 0.032 0.000 1.020 152 A HN 0.509 nan 8.150 nan 0.000 0.494 153 P HA 0.178 nan 4.420 nan 0.000 0.261 153 P C 1.060 178.381 177.300 0.035 0.000 1.183 153 P CA 2.077 65.195 63.100 0.030 0.000 0.761 153 P CB 0.439 32.152 31.700 0.022 0.000 0.785 154 G N 3.412 112.237 108.800 0.042 0.000 2.220 154 G HA2 -0.388 3.576 3.960 0.007 0.000 0.269 154 G HA3 -0.388 3.576 3.960 0.007 0.000 0.269 154 G C 1.229 176.168 174.900 0.066 0.000 0.977 154 G CA 0.503 45.636 45.100 0.054 0.000 0.634 154 G HN 0.654 nan 8.290 nan 0.000 0.539 155 A N -0.504 122.351 122.820 0.059 0.000 1.972 155 A HA 0.618 4.942 4.320 0.007 0.000 0.219 155 A C 1.483 179.115 177.584 0.080 0.000 1.169 155 A CA 2.444 54.519 52.037 0.062 0.000 0.635 155 A CB -0.181 18.849 19.000 0.051 0.000 0.810 155 A HN 2.403 nan 8.150 nan 0.000 0.446 156 A N -2.847 120.029 122.820 0.093 0.000 2.608 156 A HA 0.507 4.831 4.320 0.007 0.000 0.292 156 A C -1.070 176.609 177.584 0.159 0.000 1.066 156 A CA -0.544 51.568 52.037 0.125 0.000 0.676 156 A CB 0.101 19.161 19.000 0.100 0.000 1.277 156 A HN 0.732 nan 8.150 nan 0.000 0.413 157 Y N 1.367 121.716 120.300 0.082 0.000 2.377 157 Y HA 0.553 5.106 4.550 0.006 0.000 0.330 157 Y C 0.410 176.347 175.900 0.062 0.000 1.108 157 Y CA 0.954 59.108 58.100 0.091 0.000 1.308 157 Y CB 0.945 39.472 38.460 0.112 0.000 1.216 157 Y HN 0.898 nan 8.280 nan 0.000 0.518 158 S N 6.575 121.906 115.700 -0.615 0.000 2.680 158 S HA 0.183 4.656 4.470 0.007 0.000 0.262 158 S C -1.688 172.515 174.600 -0.662 0.000 1.138 158 S CA -0.607 57.295 58.200 -0.497 0.000 1.072 158 S CB -0.147 62.942 63.200 -0.186 0.000 1.097 158 S HN 0.673 nan 8.310 nan 0.000 0.468 159 Y N 3.919 123.657 120.300 -0.937 0.000 2.632 159 Y HA 0.417 4.970 4.550 0.006 0.000 0.329 159 Y C 0.397 176.000 175.900 -0.496 0.000 1.174 159 Y CA 1.248 58.802 58.100 -0.911 0.000 1.469 159 Y CB 0.624 38.703 38.460 -0.636 0.000 1.242 159 Y HN 0.605 nan 8.280 nan 0.000 0.540 160 S N 5.549 120.912 115.700 -0.563 0.000 2.668 160 S HA 0.265 4.738 4.470 0.007 0.000 0.277 160 S C 0.205 174.758 174.600 -0.078 0.000 1.170 160 S CA -0.950 57.134 58.200 -0.193 0.000 0.994 160 S CB 0.547 63.687 63.200 -0.100 0.000 1.051 160 S HN 0.875 nan 8.310 nan 0.000 0.484 161 N N 2.688 121.378 118.700 -0.017 0.000 2.205 161 N HA -0.105 4.639 4.740 0.007 0.000 0.186 161 N C 1.406 177.074 175.510 0.264 0.000 1.015 161 N CA 1.805 54.938 53.050 0.138 0.000 0.862 161 N CB -0.319 38.225 38.487 0.095 0.000 0.986 161 N HN 0.722 nan 8.380 nan 0.000 0.429 162 T N 1.135 115.834 114.554 0.242 0.000 2.721 162 T HA -0.150 4.204 4.350 0.007 0.000 0.268 162 T C 1.584 176.400 174.700 0.192 0.000 1.038 162 T CA 1.343 63.653 62.100 0.350 0.000 1.145 162 T CB -0.414 68.625 68.868 0.285 0.000 0.858 162 T HN 0.447 nan 8.240 nan 0.000 0.459 163 N N 0.214 118.996 118.700 0.137 0.000 2.104 163 N HA -0.042 4.702 4.740 0.007 0.000 0.190 163 N C 1.190 176.612 175.510 -0.146 0.000 1.024 163 N CA 1.062 54.103 53.050 -0.014 0.000 0.853 163 N CB -0.234 38.216 38.487 -0.062 0.000 1.008 163 N HN 0.310 nan 8.380 nan 0.000 0.424 164 F N -0.260 119.716 119.950 0.044 0.000 2.789 164 F HA 0.128 4.659 4.527 0.006 0.000 0.300 164 F C 1.715 177.562 175.800 0.078 0.000 1.132 164 F CA 0.027 58.061 58.000 0.056 0.000 1.404 164 F CB 0.142 39.197 39.000 0.092 0.000 1.114 164 F HN -0.133 nan 8.300 nan 0.000 0.584 165 V N -1.213 118.827 119.914 0.211 0.000 2.407 165 V HA -0.170 3.954 4.120 0.007 0.000 0.245 165 V C 2.215 178.292 176.094 -0.028 0.000 1.041 165 V CA 1.162 63.580 62.300 0.197 0.000 1.040 165 V CB -0.335 31.645 31.823 0.261 0.000 0.671 165 V HN 0.098 nan 8.190 nan 0.000 0.455 166 V N 0.609 120.492 119.914 -0.052 0.000 2.392 166 V HA -0.271 3.853 4.120 0.007 0.000 0.249 166 V C 2.717 178.667 176.094 -0.240 0.000 1.059 166 V CA 2.012 64.229 62.300 -0.138 0.000 1.051 166 V CB -1.107 30.651 31.823 -0.110 0.000 0.658 166 V HN 0.556 nan 8.190 nan 0.000 0.455 167 A N 0.549 123.202 122.820 -0.278 0.000 1.902 167 A HA -0.115 4.209 4.320 0.007 0.000 0.217 167 A C 2.442 179.864 177.584 -0.269 0.000 1.181 167 A CA 2.023 53.875 52.037 -0.307 0.000 0.623 167 A CB -1.250 17.504 19.000 -0.410 0.000 0.818 167 A HN 0.524 nan 8.150 nan 0.000 0.443 168 G N -0.896 107.733 108.800 -0.284 0.000 2.418 168 G HA2 -0.257 3.707 3.960 0.007 0.000 0.217 168 G HA3 -0.257 3.707 3.960 0.007 0.000 0.217 168 G C 1.660 176.105 174.900 -0.758 0.000 1.158 168 G CA 1.217 46.052 45.100 -0.443 0.000 0.771 168 G HN 0.470 nan 8.290 nan 0.000 0.545 169 M N -0.226 118.816 119.600 -0.929 0.000 2.159 169 M HA 0.077 4.560 4.480 0.007 0.000 0.263 169 M C 2.421 178.512 176.300 -0.348 0.000 1.063 169 M CA 1.122 56.017 55.300 -0.675 0.000 1.110 169 M CB -0.124 32.216 32.600 -0.433 0.000 1.374 169 M HN 0.212 nan 8.290 nan 0.000 0.411 170 L N -0.161 120.882 121.223 -0.299 0.000 2.027 170 L HA -0.228 4.116 4.340 0.007 0.000 0.206 170 L C 2.274 178.998 176.870 -0.244 0.000 1.074 170 L CA 1.334 56.031 54.840 -0.238 0.000 0.745 170 L CB -0.460 41.453 42.059 -0.243 0.000 0.898 170 L HN 0.355 nan 8.230 nan 0.000 0.433 171 I N -0.210 120.209 120.570 -0.253 0.000 2.118 171 I HA -0.346 3.828 4.170 0.007 0.000 0.241 171 I C 2.454 178.449 176.117 -0.203 0.000 1.070 171 I CA 1.562 62.727 61.300 -0.226 0.000 1.327 171 I CB -0.343 37.513 38.000 -0.240 0.000 1.034 171 I HN 0.319 nan 8.210 nan 0.000 0.405 172 E N 0.489 120.569 120.200 -0.199 0.000 2.110 172 E HA -0.272 4.082 4.350 0.007 0.000 0.193 172 E C 2.059 178.584 176.600 -0.124 0.000 0.988 172 E CA 1.043 57.364 56.400 -0.131 0.000 0.804 172 E CB -0.080 29.584 29.700 -0.059 0.000 0.745 172 E HN 0.247 nan 8.360 nan 0.000 0.458 173 K N 1.012 121.334 120.400 -0.131 0.000 2.025 173 K HA -0.123 4.201 4.320 0.007 0.000 0.207 173 K C 1.858 178.387 176.600 -0.118 0.000 1.049 173 K CA 0.844 57.072 56.287 -0.100 0.000 0.933 173 K CB -0.191 32.262 32.500 -0.078 0.000 0.714 173 K HN -0.024 nan 8.250 nan 0.000 0.438 174 L N 0.530 121.660 121.223 -0.156 0.000 2.109 174 L HA -0.036 4.308 4.340 0.007 0.000 0.207 174 L C 2.221 178.984 176.870 -0.178 0.000 1.086 174 L CA 2.176 56.916 54.840 -0.167 0.000 0.760 174 L CB -1.045 40.879 42.059 -0.225 0.000 0.910 174 L HN 0.525 nan 8.230 nan 0.000 0.437 175 T N -5.217 109.208 114.554 -0.215 0.000 3.037 175 T HA 0.280 4.634 4.350 0.007 0.000 0.251 175 T C 1.527 175.905 174.700 -0.537 0.000 1.079 175 T CA 0.462 62.375 62.100 -0.311 0.000 1.067 175 T CB 0.171 68.897 68.868 -0.237 0.000 0.948 175 T HN 0.340 nan 8.240 nan 0.000 0.496 176 G N 1.179 109.772 108.800 -0.346 0.000 2.155 176 G HA2 -0.230 3.734 3.960 0.007 0.000 0.257 176 G HA3 -0.230 3.734 3.960 0.007 0.000 0.257 176 G C -0.098 174.638 174.900 -0.274 0.000 0.983 176 G CA 0.549 45.471 45.100 -0.297 0.000 0.676 176 G HN 0.832 nan 8.290 nan 0.000 0.528 177 H N -0.400 118.634 119.070 -0.060 0.000 2.771 177 H HA 0.678 5.239 4.556 0.008 0.000 0.367 177 H C 0.627 175.913 175.328 -0.069 0.000 1.172 177 H CA -0.442 55.570 56.048 -0.060 0.000 1.186 177 H CB 1.538 31.252 29.762 -0.079 0.000 1.790 177 H HN 0.363 nan 8.280 nan 0.000 0.556 178 S N -0.084 115.669 115.700 0.088 0.000 2.593 178 S HA 0.010 4.484 4.470 0.007 0.000 0.269 178 S C 1.277 175.817 174.600 -0.100 0.000 1.334 178 S CA -0.575 57.640 58.200 0.024 0.000 1.015 178 S CB 1.422 64.653 63.200 0.051 0.000 0.912 178 S HN 0.467 nan 8.310 nan 0.000 0.541 179 V N 1.973 121.771 119.914 -0.194 0.000 2.594 179 V HA -0.083 4.041 4.120 0.007 0.000 0.253 179 V C 2.579 178.221 176.094 -0.753 0.000 1.069 179 V CA 2.307 64.276 62.300 -0.551 0.000 1.082 179 V CB -1.369 30.079 31.823 -0.626 0.000 0.680 179 V HN 1.036 nan 8.190 nan 0.000 0.469 180 A N -0.768 121.829 122.820 -0.371 0.000 1.902 180 A HA -0.214 4.110 4.320 0.007 0.000 0.217 180 A C 2.350 179.858 177.584 -0.127 0.000 1.181 180 A CA 2.620 54.587 52.037 -0.117 0.000 0.623 180 A CB -1.117 17.995 19.000 0.187 0.000 0.818 180 A HN 0.529 nan 8.150 nan 0.000 0.443 181 T N -0.079 114.398 114.554 -0.127 0.000 2.708 181 T HA -0.110 4.244 4.350 0.007 0.000 0.266 181 T C 1.846 176.431 174.700 -0.192 0.000 1.037 181 T CA 1.484 63.502 62.100 -0.138 0.000 1.146 181 T CB -0.236 68.545 68.868 -0.145 0.000 0.865 181 T HN 0.468 nan 8.240 nan 0.000 0.435 182 E N 0.498 120.558 120.200 -0.233 0.000 2.110 182 E HA -0.091 4.263 4.350 0.007 0.000 0.193 182 E C 2.052 178.502 176.600 -0.251 0.000 0.988 182 E CA 1.119 57.384 56.400 -0.225 0.000 0.804 182 E CB -0.388 29.163 29.700 -0.248 0.000 0.745 182 E HN 0.576 nan 8.360 nan 0.000 0.458 183 Y N 1.142 121.194 120.300 -0.414 0.000 2.181 183 Y HA -0.174 4.380 4.550 0.006 0.000 0.288 183 Y C 2.651 177.925 175.900 -1.044 0.000 1.146 183 Y CA 1.116 58.761 58.100 -0.758 0.000 1.164 183 Y CB -0.867 36.987 38.460 -1.010 0.000 0.982 183 Y HN 0.075 nan 8.280 nan 0.000 0.515 184 Q N 0.680 120.149 119.800 -0.551 0.000 1.993 184 Q HA -0.173 4.171 4.340 0.007 0.000 0.202 184 Q C 1.714 177.611 176.000 -0.171 0.000 0.984 184 Q CA 2.281 57.892 55.803 -0.319 0.000 0.837 184 Q CB -0.506 28.182 28.738 -0.084 0.000 0.902 184 Q HN 0.592 nan 8.270 nan 0.000 0.423 185 N N -1.010 117.604 118.700 -0.144 0.000 2.188 185 N HA -0.090 4.654 4.740 0.007 0.000 0.184 185 N C 1.622 177.094 175.510 -0.064 0.000 1.018 185 N CA 1.003 54.000 53.050 -0.088 0.000 0.858 185 N CB -0.018 38.414 38.487 -0.093 0.000 0.989 185 N HN 0.134 nan 8.380 nan 0.000 0.426 186 R N -0.312 120.139 120.500 -0.081 0.000 2.223 186 R HA 0.224 4.568 4.340 0.007 0.000 0.198 186 R C 1.186 177.489 176.300 0.006 0.000 0.984 186 R CA 0.644 56.724 56.100 -0.033 0.000 1.018 186 R CB 0.384 30.669 30.300 -0.025 0.000 0.945 186 R HN 0.278 nan 8.270 nan 0.000 0.479 187 I N -2.030 118.527 120.570 -0.022 0.000 3.814 187 I HA 0.029 4.203 4.170 0.007 0.000 0.264 187 I C 0.999 177.262 176.117 0.243 0.000 1.145 187 I CA -0.010 61.361 61.300 0.118 0.000 1.375 187 I CB -0.045 38.073 38.000 0.195 0.000 1.638 187 I HN -0.145 nan 8.210 nan 0.000 0.432 188 F N 1.819 121.789 119.950 0.034 0.000 2.102 188 F HA -0.155 4.375 4.527 0.005 0.000 0.298 188 F C 2.717 178.498 175.800 -0.031 0.000 1.105 188 F CA 1.526 59.506 58.000 -0.035 0.000 1.239 188 F CB -1.938 36.994 39.000 -0.112 0.000 0.991 188 F HN 0.004 nan 8.300 nan 0.000 0.474 189 T N 1.153 115.801 114.554 0.157 0.000 2.701 189 T HA -0.087 4.266 4.350 0.007 0.000 0.263 189 T C -0.301 174.437 174.700 0.064 0.000 1.040 189 T CA 1.653 63.801 62.100 0.079 0.000 1.147 189 T CB -1.276 67.615 68.868 0.038 0.000 0.865 189 T HN 0.096 nan 8.240 nan 0.000 0.426 190 P HA 0.004 nan 4.420 nan 0.000 0.216 190 P C 1.152 178.487 177.300 0.059 0.000 1.150 190 P CA 0.711 63.840 63.100 0.049 0.000 0.837 190 P CB -0.036 31.691 31.700 0.044 0.000 0.786 191 L N -1.560 119.717 121.223 0.090 0.000 2.558 191 L HA 0.149 4.493 4.340 0.007 0.000 0.225 191 L C 0.607 177.517 176.870 0.067 0.000 1.128 191 L CA 0.708 55.601 54.840 0.089 0.000 0.868 191 L CB -1.655 40.489 42.059 0.142 0.000 1.006 191 L HN 0.141 nan 8.230 nan 0.000 0.454 192 N N 0.529 119.264 118.700 0.059 0.000 2.738 192 N HA -0.215 4.529 4.740 0.007 0.000 0.249 192 N C -0.450 175.059 175.510 -0.002 0.000 1.047 192 N CA -0.095 52.971 53.050 0.027 0.000 0.707 192 N CB -0.824 37.676 38.487 0.022 0.000 0.937 192 N HN 0.242 nan 8.380 nan 0.000 0.545 193 L N 2.218 123.429 121.223 -0.019 0.000 2.395 193 L HA 0.110 4.454 4.340 0.007 0.000 0.268 193 L C 2.022 178.741 176.870 -0.251 0.000 1.223 193 L CA 0.048 54.814 54.840 -0.123 0.000 1.093 193 L CB 0.132 42.090 42.059 -0.168 0.000 1.349 193 L HN 0.296 nan 8.230 nan 0.000 0.427 194 T N -3.828 110.622 114.554 -0.174 0.000 3.072 194 T HA -0.075 4.279 4.350 0.007 0.000 0.266 194 T C 0.875 175.420 174.700 -0.258 0.000 1.127 194 T CA 0.561 62.547 62.100 -0.190 0.000 1.107 194 T CB -0.013 68.818 68.868 -0.061 0.000 0.910 194 T HN 0.390 nan 8.240 nan 0.000 0.513 195 D N 1.175 121.413 120.400 -0.271 0.000 2.395 195 D HA 0.147 4.791 4.640 0.007 0.000 0.213 195 D C -0.200 175.858 176.300 -0.403 0.000 1.110 195 D CA 0.132 54.040 54.000 -0.153 0.000 0.835 195 D CB 0.680 41.445 40.800 -0.058 0.000 0.965 195 D HN 0.374 nan 8.370 nan 0.000 0.505 196 T N 0.818 114.833 114.554 -0.899 0.000 2.771 196 T HA 0.525 4.878 4.350 0.007 0.000 0.281 196 T C -0.352 173.441 174.700 -1.512 0.000 0.982 196 T CA -0.334 61.105 62.100 -1.102 0.000 0.978 196 T CB 0.860 68.984 68.868 -1.241 0.000 0.930 196 T HN -0.189 nan 8.240 nan 0.000 0.447 197 F N 1.180 120.793 119.950 -0.562 0.000 2.626 197 F HA 0.538 5.067 4.527 0.004 0.000 0.311 197 F C -0.888 174.880 175.800 -0.053 0.000 1.088 197 F CA -1.387 56.479 58.000 -0.222 0.000 0.949 197 F CB 1.741 40.652 39.000 -0.149 0.000 1.322 197 F HN 0.508 nan 8.300 nan 0.000 0.461 198 Y N 1.708 122.155 120.300 0.244 0.000 2.373 198 Y HA 0.487 5.040 4.550 0.006 0.000 0.327 198 Y C -0.155 175.861 175.900 0.193 0.000 1.036 198 Y CA -0.833 57.390 58.100 0.205 0.000 1.265 198 Y CB 1.428 40.099 38.460 0.352 0.000 1.108 198 Y HN 0.434 nan 8.280 nan 0.000 0.471 199 V N 1.397 121.276 119.914 -0.058 0.000 3.427 199 V HA 0.222 4.346 4.120 0.007 0.000 0.305 199 V C 0.480 176.516 176.094 -0.098 0.000 1.412 199 V CA 0.050 62.335 62.300 -0.025 0.000 1.086 199 V CB -1.164 30.621 31.823 -0.064 0.000 0.964 199 V HN 0.847 nan 8.190 nan 0.000 0.439 200 H N 3.990 122.858 119.070 -0.338 0.000 3.193 200 H HA 0.104 4.664 4.556 0.006 0.000 0.306 200 H C -1.262 174.015 175.328 -0.086 0.000 0.960 200 H CA 0.345 56.241 56.048 -0.253 0.000 1.375 200 H CB 1.027 30.571 29.762 -0.363 0.000 1.321 200 H HN 0.325 nan 8.280 nan 0.000 0.578 201 P HA 0.072 nan 4.420 nan 0.000 0.258 201 P C -0.457 176.683 177.300 -0.266 0.000 1.416 201 P CA -0.208 62.496 63.100 -0.660 0.000 0.927 201 P CB 0.198 31.506 31.700 -0.653 0.000 1.444 202 D N 1.337 121.619 120.400 -0.196 0.000 2.443 202 D HA -0.006 4.638 4.640 0.007 0.000 0.239 202 D C 1.362 177.594 176.300 -0.112 0.000 1.136 202 D CA 0.604 54.525 54.000 -0.132 0.000 0.879 202 D CB 1.159 41.889 40.800 -0.116 0.000 1.195 202 D HN 0.042 nan 8.370 nan 0.000 0.443 203 T N -0.457 114.046 114.554 -0.085 0.000 3.065 203 T HA 0.138 4.492 4.350 0.007 0.000 0.252 203 T C 0.872 175.523 174.700 -0.080 0.000 1.099 203 T CA -0.314 61.751 62.100 -0.058 0.000 1.063 203 T CB 0.033 68.884 68.868 -0.029 0.000 0.948 203 T HN 0.088 nan 8.240 nan 0.000 0.506 204 V N 2.291 122.140 119.914 -0.109 0.000 2.607 204 V HA 0.398 4.522 4.120 0.007 0.000 0.289 204 V C 0.222 176.178 176.094 -0.230 0.000 1.053 204 V CA -0.989 61.224 62.300 -0.145 0.000 0.996 204 V CB 1.326 33.081 31.823 -0.113 0.000 0.995 204 V HN 0.436 nan 8.190 nan 0.000 0.476 205 I N 6.518 126.879 120.570 -0.349 0.000 2.304 205 I HA 0.308 4.482 4.170 0.007 0.000 0.291 205 I C -2.219 173.686 176.117 -0.353 0.000 1.018 205 I CA -1.816 59.222 61.300 -0.436 0.000 1.260 205 I CB 1.627 39.221 38.000 -0.676 0.000 1.390 205 I HN 0.440 nan 8.210 nan 0.000 0.475 206 P HA 0.187 nan 4.420 nan 0.000 0.268 206 P C 0.364 177.538 177.300 -0.210 0.000 1.205 206 P CA 0.507 63.364 63.100 -0.405 0.000 0.771 206 P CB 0.650 31.814 31.700 -0.894 0.000 0.858 207 G N 2.291 111.049 108.800 -0.070 0.000 2.750 207 G HA2 -0.178 3.786 3.960 0.007 0.000 0.228 207 G HA3 -0.178 3.786 3.960 0.007 0.000 0.228 207 G C -0.564 174.410 174.900 0.124 0.000 1.367 207 G CA -0.650 44.465 45.100 0.025 0.000 0.871 207 G HN 0.558 nan 8.290 nan 0.000 0.560 208 T N 2.593 117.189 114.554 0.070 0.000 2.799 208 T HA 0.516 4.870 4.350 0.007 0.000 0.296 208 T C 0.441 175.193 174.700 0.088 0.000 0.947 208 T CA 0.989 63.100 62.100 0.018 0.000 1.141 208 T CB 0.018 68.895 68.868 0.014 0.000 0.891 208 T HN 0.931 nan 8.240 nan 0.000 0.533 209 H N 0.145 119.250 119.070 0.059 0.000 2.946 209 H HA 0.755 5.314 4.556 0.006 0.000 0.365 209 H C -0.910 174.499 175.328 0.135 0.000 1.197 209 H CA -1.408 54.699 56.048 0.099 0.000 1.131 209 H CB 1.348 31.151 29.762 0.068 0.000 1.849 209 H HN 0.592 nan 8.280 nan 0.000 0.555 210 A N 1.893 124.918 122.820 0.342 0.000 2.310 210 A HA 0.279 4.603 4.320 0.007 0.000 0.299 210 A C -0.118 177.694 177.584 0.381 0.000 1.147 210 A CA -0.737 51.470 52.037 0.283 0.000 0.818 210 A CB 0.072 19.253 19.000 0.302 0.000 1.096 210 A HN 0.690 nan 8.150 nan 0.000 0.495 211 N N 0.341 119.148 118.700 0.179 0.000 2.513 211 N HA 0.507 5.251 4.740 0.007 0.000 0.274 211 N C 0.222 175.461 175.510 -0.451 0.000 1.189 211 N CA 0.437 53.466 53.050 -0.035 0.000 0.975 211 N CB 1.261 39.642 38.487 -0.177 0.000 1.157 211 N HN 0.797 nan 8.380 nan 0.000 0.465 212 G N 0.232 108.545 108.800 -0.812 0.000 2.379 212 G HA2 0.523 4.487 3.960 0.007 0.000 0.327 212 G HA3 0.523 4.487 3.960 0.007 0.000 0.327 212 G C -1.465 172.783 174.900 -1.086 0.000 1.145 212 G CA -0.222 44.121 45.100 -1.260 0.000 0.905 212 G HN 0.395 nan 8.290 nan 0.000 0.466 213 Y N 1.263 121.313 120.300 -0.415 0.000 2.332 213 Y HA 0.336 4.890 4.550 0.007 0.000 0.326 213 Y C -0.080 175.637 175.900 -0.304 0.000 0.978 213 Y CA -0.947 56.986 58.100 -0.279 0.000 1.205 213 Y CB 2.145 40.492 38.460 -0.188 0.000 1.131 213 Y HN 0.456 nan 8.280 nan 0.000 0.462 214 L N 4.076 125.172 121.223 -0.212 0.000 2.313 214 L HA 0.393 4.737 4.340 0.007 0.000 0.282 214 L C 0.144 176.932 176.870 -0.137 0.000 1.092 214 L CA 0.325 55.009 54.840 -0.260 0.000 0.831 214 L CB 0.410 42.226 42.059 -0.405 0.000 1.159 214 L HN 0.592 nan 8.230 nan 0.000 0.442 215 T N 8.024 122.501 114.554 -0.127 0.000 2.851 215 T HA 0.312 4.666 4.350 0.007 0.000 0.298 215 T C -2.345 172.320 174.700 -0.058 0.000 0.977 215 T CA -0.722 61.336 62.100 -0.070 0.000 1.126 215 T CB 0.593 69.429 68.868 -0.053 0.000 0.916 215 T HN 0.518 nan 8.240 nan 0.000 0.529 216 P HA 0.244 nan 4.420 nan 0.000 0.274 216 P C 0.286 177.581 177.300 -0.008 0.000 1.246 216 P CA -0.437 62.654 63.100 -0.015 0.000 0.795 216 P CB 0.949 32.649 31.700 -0.000 0.000 1.006 217 D N -0.542 119.859 120.400 0.002 0.000 2.144 217 D HA -0.089 4.555 4.640 0.007 0.000 0.200 217 D C 0.561 176.866 176.300 0.008 0.000 0.978 217 D CA 1.329 55.334 54.000 0.008 0.000 0.833 217 D CB 0.042 40.852 40.800 0.017 0.000 0.961 217 D HN 0.530 nan 8.370 nan 0.000 0.470 218 E N 1.356 121.561 120.200 0.008 0.000 2.290 218 E HA 0.359 4.713 4.350 0.007 0.000 0.277 218 E C -0.144 176.457 176.600 0.002 0.000 1.035 218 E CA -0.395 56.009 56.400 0.007 0.000 0.873 218 E CB 0.794 30.499 29.700 0.009 0.000 1.029 218 E HN -0.061 nan 8.360 nan 0.000 0.419 219 A N 2.698 125.519 122.820 0.002 0.000 2.546 219 A HA 0.385 4.709 4.320 0.007 0.000 0.243 219 A C 1.455 179.037 177.584 -0.004 0.000 1.063 219 A CA 0.622 52.658 52.037 -0.002 0.000 0.757 219 A CB -0.599 18.401 19.000 -0.001 0.000 0.991 219 A HN 1.190 nan 8.150 nan 0.000 0.503 220 G N 1.700 110.495 108.800 -0.008 0.000 2.179 220 G HA2 -0.026 3.938 3.960 0.007 0.000 0.260 220 G HA3 -0.026 3.938 3.960 0.007 0.000 0.260 220 G C 0.951 175.845 174.900 -0.011 0.000 0.977 220 G CA 0.607 45.701 45.100 -0.011 0.000 0.641 220 G HN 2.001 nan 8.290 nan 0.000 0.533 221 G N 0.187 108.983 108.800 -0.008 0.000 2.594 221 G HA2 0.644 4.608 3.960 0.007 0.000 0.243 221 G HA3 0.644 4.608 3.960 0.007 0.000 0.243 221 G C 0.641 175.534 174.900 -0.011 0.000 1.229 221 G CA 0.636 45.732 45.100 -0.006 0.000 0.843 221 G HN 1.574 nan 8.290 nan 0.000 0.578 222 A N 0.737 123.552 122.820 -0.007 0.000 2.407 222 A HA 0.488 4.812 4.320 0.007 0.000 0.248 222 A C 0.622 178.202 177.584 -0.007 0.000 1.082 222 A CA -0.358 51.672 52.037 -0.012 0.000 0.785 222 A CB 0.184 19.182 19.000 -0.004 0.000 1.020 222 A HN 0.648 nan 8.150 nan 0.000 0.489 223 L N 1.789 123.001 121.223 -0.018 0.000 2.439 223 L HA 0.281 4.625 4.340 0.007 0.000 0.269 223 L C -0.289 176.614 176.870 0.055 0.000 1.179 223 L CA -0.395 54.447 54.840 0.004 0.000 0.828 223 L CB 0.886 42.927 42.059 -0.030 0.000 1.106 223 L HN 0.410 nan 8.230 nan 0.000 0.467 224 V N 1.538 121.489 119.914 0.062 0.000 2.398 224 V HA 0.136 4.260 4.120 0.007 0.000 0.286 224 V C -0.056 176.082 176.094 0.072 0.000 1.026 224 V CA -0.697 61.646 62.300 0.073 0.000 0.868 224 V CB 1.666 33.514 31.823 0.042 0.000 0.982 224 V HN 0.639 nan 8.190 nan 0.000 0.443 225 D N 3.551 124.021 120.400 0.116 0.000 2.358 225 D HA 0.071 4.715 4.640 0.007 0.000 0.258 225 D C 0.860 177.121 176.300 -0.063 0.000 1.223 225 D CA 0.175 54.161 54.000 -0.023 0.000 0.886 225 D CB 1.415 42.255 40.800 0.068 0.000 1.120 225 D HN 0.649 nan 8.370 nan 0.000 0.482 226 S N 1.309 116.852 115.700 -0.261 0.000 2.601 226 S HA 0.044 4.518 4.470 0.007 0.000 0.244 226 S C 1.397 175.972 174.600 -0.042 0.000 1.001 226 S CA -0.466 57.583 58.200 -0.252 0.000 0.984 226 S CB 0.350 63.002 63.200 -0.913 0.000 0.842 226 S HN 0.367 nan 8.310 nan 0.000 0.474 227 T N 2.685 117.201 114.554 -0.063 0.000 2.652 227 T HA -0.089 4.265 4.350 0.007 0.000 0.267 227 T C 0.451 175.221 174.700 0.117 0.000 1.039 227 T CA 1.345 63.477 62.100 0.053 0.000 1.153 227 T CB -0.297 68.586 68.868 0.025 0.000 0.863 227 T HN 0.601 nan 8.240 nan 0.000 0.428 228 E N 2.322 122.589 120.200 0.111 0.000 2.081 228 E HA 0.379 4.733 4.350 0.007 0.000 0.281 228 E C -0.185 176.502 176.600 0.145 0.000 0.986 228 E CA -0.434 56.017 56.400 0.085 0.000 0.796 228 E CB 0.668 30.393 29.700 0.041 0.000 1.085 228 E HN 0.568 nan 8.360 nan 0.000 0.398 229 Q N 0.063 119.950 119.800 0.145 0.000 2.590 229 Q HA 0.322 4.666 4.340 0.007 0.000 0.295 229 Q C 0.333 176.402 176.000 0.116 0.000 0.973 229 Q CA -0.853 55.055 55.803 0.175 0.000 0.768 229 Q CB 0.846 29.811 28.738 0.378 0.000 1.479 229 Q HN 0.311 nan 8.270 nan 0.000 0.419 230 T N -2.888 111.739 114.554 0.123 0.000 2.985 230 T HA 0.009 4.363 4.350 0.007 0.000 0.266 230 T C 1.124 175.896 174.700 0.120 0.000 1.076 230 T CA 0.822 62.969 62.100 0.078 0.000 1.135 230 T CB -0.429 68.482 68.868 0.071 0.000 0.890 230 T HN 0.955 nan 8.240 nan 0.000 0.480 231 V N 0.975 120.992 119.914 0.172 0.000 3.525 231 V HA -0.277 3.847 4.120 0.007 0.000 0.200 231 V C 1.858 177.857 176.094 -0.159 0.000 0.451 231 V CA 0.835 63.089 62.300 -0.078 0.000 1.037 231 V CB -3.290 28.435 31.823 -0.164 0.000 1.164 231 V HN 0.638 nan 8.190 nan 0.000 1.195 232 S N 0.476 116.299 115.700 0.205 0.000 2.447 232 S HA -0.122 4.352 4.470 0.007 0.000 0.233 232 S C 1.501 176.286 174.600 0.308 0.000 1.006 232 S CA 1.467 59.875 58.200 0.346 0.000 0.957 232 S CB -0.202 63.319 63.200 0.536 0.000 0.773 232 S HN 1.003 nan 8.310 nan 0.000 0.507 233 W N 0.611 122.140 121.300 0.381 0.000 2.595 233 W HA 0.258 4.923 4.660 0.007 0.000 0.257 233 W C 1.410 178.082 176.519 0.255 0.000 1.267 233 W CA 0.719 58.171 57.345 0.178 0.000 1.300 233 W CB -0.838 28.797 29.460 0.291 0.000 1.120 233 W HN 0.376 nan 8.180 nan 0.000 0.618 234 A N 0.145 122.654 122.820 -0.518 0.000 1.988 234 A HA 0.075 4.399 4.320 0.007 0.000 0.201 234 A C 1.527 179.048 177.584 -0.105 0.000 1.410 234 A CA 1.017 52.819 52.037 -0.392 0.000 0.832 234 A CB -0.247 18.184 19.000 -0.948 0.000 0.981 234 A HN 0.204 nan 8.150 nan 0.000 0.492 235 Q N -0.703 118.986 119.800 -0.184 0.000 2.224 235 Q HA -0.332 4.012 4.340 0.007 0.000 0.415 235 Q C 1.502 177.674 176.000 0.286 0.000 0.619 235 Q CA 2.187 57.977 55.803 -0.022 0.000 0.957 235 Q CB -1.558 27.091 28.738 -0.149 0.000 2.552 235 Q HN 0.866 nan 8.270 nan 0.000 0.903 236 S N 0.150 116.066 115.700 0.359 0.000 2.595 236 S HA 0.198 4.672 4.470 0.007 0.000 0.235 236 S C 1.388 176.193 174.600 0.342 0.000 0.974 236 S CA 0.841 59.260 58.200 0.365 0.000 0.942 236 S CB 0.184 63.545 63.200 0.268 0.000 0.766 236 S HN 0.619 nan 8.310 nan 0.000 0.536 237 A N 0.695 123.677 122.820 0.270 0.000 2.220 237 A HA 0.665 4.989 4.320 0.007 0.000 0.211 237 A C 1.519 179.164 177.584 0.103 0.000 1.176 237 A CA 0.358 52.533 52.037 0.230 0.000 0.834 237 A CB 0.032 19.199 19.000 0.278 0.000 0.868 237 A HN 0.867 nan 8.150 nan 0.000 0.488 238 G N -2.042 106.783 108.800 0.040 0.000 5.181 238 G HA2 0.374 4.338 3.960 0.007 0.000 0.208 238 G HA3 0.374 4.338 3.960 0.007 0.000 0.208 238 G C 0.433 175.271 174.900 -0.105 0.000 0.786 238 G CA 0.593 45.670 45.100 -0.037 0.000 0.803 238 G HN 0.774 nan 8.290 nan 0.000 0.404 239 A N 0.146 122.934 122.820 -0.052 0.000 2.387 239 A HA 0.665 4.989 4.320 0.007 0.000 0.234 239 A C 0.837 178.309 177.584 -0.185 0.000 1.253 239 A CA -0.009 51.922 52.037 -0.176 0.000 0.894 239 A CB 0.308 19.105 19.000 -0.337 0.000 0.963 239 A HN 0.390 nan 8.150 nan 0.000 0.508 240 V N 0.845 120.695 119.914 -0.106 0.000 2.811 240 V HA 0.183 4.306 4.120 0.007 0.000 0.302 240 V C 0.094 176.008 176.094 -0.300 0.000 1.063 240 V CA 0.423 62.587 62.300 -0.226 0.000 1.088 240 V CB 1.178 32.677 31.823 -0.540 0.000 0.982 240 V HN 0.412 nan 8.190 nan 0.000 0.485 241 I N 3.425 123.807 120.570 -0.313 0.000 2.474 241 I HA 0.584 4.758 4.170 0.007 0.000 0.294 241 I C 0.159 176.029 176.117 -0.412 0.000 1.005 241 I CA 0.427 61.536 61.300 -0.318 0.000 1.113 241 I CB 1.920 39.823 38.000 -0.162 0.000 1.289 241 I HN 0.736 nan 8.210 nan 0.000 0.436 242 S N 2.942 118.305 115.700 -0.562 0.000 2.873 242 S HA 0.747 5.221 4.470 0.007 0.000 0.303 242 S C -1.201 172.994 174.600 -0.675 0.000 1.222 242 S CA -0.276 57.592 58.200 -0.553 0.000 0.923 242 S CB 1.511 64.410 63.200 -0.502 0.000 1.286 242 S HN 0.728 nan 8.310 nan 0.000 0.571 243 S N -0.413 115.036 115.700 -0.418 0.000 2.697 243 S HA 0.487 4.961 4.470 0.007 0.000 0.289 243 S C 1.037 175.705 174.600 0.114 0.000 1.149 243 S CA 0.239 58.350 58.200 -0.149 0.000 0.850 243 S CB 0.553 63.755 63.200 0.003 0.000 1.151 243 S HN 1.061 nan 8.310 nan 0.000 0.491 244 T N -1.521 113.243 114.554 0.350 0.000 2.746 244 T HA -0.198 4.156 4.350 0.007 0.000 0.267 244 T C 1.680 176.507 174.700 0.211 0.000 1.039 244 T CA 1.614 63.910 62.100 0.327 0.000 1.142 244 T CB -0.772 68.262 68.868 0.277 0.000 0.866 244 T HN 0.656 nan 8.240 nan 0.000 0.444 245 Q N 0.804 120.695 119.800 0.152 0.000 2.050 245 Q HA -0.184 4.160 4.340 0.007 0.000 0.202 245 Q C 1.883 177.947 176.000 0.105 0.000 0.980 245 Q CA 1.948 57.821 55.803 0.116 0.000 0.840 245 Q CB -0.256 28.533 28.738 0.084 0.000 0.898 245 Q HN 0.489 nan 8.270 nan 0.000 0.424 246 D N 0.403 120.842 120.400 0.065 0.000 2.144 246 D HA -0.123 4.521 4.640 0.007 0.000 0.199 246 D C 1.918 178.291 176.300 0.123 0.000 0.984 246 D CA 0.857 54.881 54.000 0.039 0.000 0.834 246 D CB -0.117 40.633 40.800 -0.083 0.000 0.955 246 D HN 0.279 nan 8.370 nan 0.000 0.465 247 L N 0.448 121.771 121.223 0.167 0.000 2.156 247 L HA -0.120 4.224 4.340 0.007 0.000 0.208 247 L C 1.758 178.845 176.870 0.361 0.000 1.095 247 L CA 0.823 55.842 54.840 0.297 0.000 0.770 247 L CB -0.173 42.105 42.059 0.366 0.000 0.914 247 L HN -0.080 nan 8.230 nan 0.000 0.439 248 D N -0.541 120.027 120.400 0.279 0.000 2.117 248 D HA -0.128 4.516 4.640 0.007 0.000 0.198 248 D C 2.175 178.596 176.300 0.201 0.000 0.982 248 D CA 1.342 55.496 54.000 0.257 0.000 0.828 248 D CB -0.057 40.859 40.800 0.193 0.000 0.967 248 D HN 0.163 nan 8.370 nan 0.000 0.464 249 T N 0.531 115.181 114.554 0.161 0.000 2.674 249 T HA -0.157 4.197 4.350 0.007 0.000 0.265 249 T C 1.710 176.467 174.700 0.096 0.000 1.039 249 T CA 0.832 63.002 62.100 0.116 0.000 1.150 249 T CB -0.528 68.400 68.868 0.100 0.000 0.864 249 T HN 0.116 nan 8.240 nan 0.000 0.427 250 F N 1.328 121.242 119.950 -0.061 0.000 2.069 250 F HA -0.114 4.417 4.527 0.006 0.000 0.298 250 F C 1.760 177.372 175.800 -0.313 0.000 1.113 250 F CA 1.263 59.121 58.000 -0.237 0.000 1.214 250 F CB -0.621 38.133 39.000 -0.410 0.000 0.978 250 F HN 0.092 nan 8.300 nan 0.000 0.474 251 F N 0.264 120.116 119.950 -0.164 0.000 2.234 251 F HA -0.120 4.412 4.527 0.007 0.000 0.299 251 F C 2.705 178.410 175.800 -0.160 0.000 1.087 251 F CA 1.448 59.293 58.000 -0.257 0.000 1.340 251 F CB -1.225 37.754 39.000 -0.035 0.000 1.031 251 F HN -0.084 nan 8.300 nan 0.000 0.500 252 S N -0.077 115.675 115.700 0.086 0.000 2.356 252 S HA -0.169 4.305 4.470 0.007 0.000 0.223 252 S C 2.401 176.984 174.600 -0.029 0.000 1.032 252 S CA 1.068 59.306 58.200 0.063 0.000 1.005 252 S CB -0.695 62.553 63.200 0.080 0.000 0.867 252 S HN 0.357 nan 8.310 nan 0.000 0.449 253 A N 1.283 124.047 122.820 -0.094 0.000 1.933 253 A HA -0.053 4.271 4.320 0.007 0.000 0.218 253 A C 2.115 179.587 177.584 -0.186 0.000 1.175 253 A CA 1.371 53.337 52.037 -0.118 0.000 0.628 253 A CB -0.683 18.253 19.000 -0.108 0.000 0.814 253 A HN 0.420 nan 8.150 nan 0.000 0.444 254 L N -0.876 120.143 121.223 -0.341 0.000 1.994 254 L HA -0.134 4.210 4.340 0.007 0.000 0.208 254 L C 2.249 179.020 176.870 -0.165 0.000 1.071 254 L CA 2.166 56.798 54.840 -0.346 0.000 0.745 254 L CB -0.506 41.204 42.059 -0.582 0.000 0.892 254 L HN 0.297 nan 8.230 nan 0.000 0.431 255 M N -0.504 119.041 119.600 -0.091 0.000 2.296 255 M HA -0.023 4.461 4.480 0.007 0.000 0.265 255 M C 2.222 178.490 176.300 -0.053 0.000 1.064 255 M CA 1.426 56.693 55.300 -0.055 0.000 1.109 255 M CB -1.747 30.859 32.600 0.011 0.000 1.396 255 M HN 0.609 nan 8.290 nan 0.000 0.430 256 S N -0.700 114.974 115.700 -0.044 0.000 2.603 256 S HA 0.316 4.790 4.470 0.007 0.000 0.220 256 S C 1.396 175.970 174.600 -0.043 0.000 0.967 256 S CA 0.385 58.567 58.200 -0.031 0.000 0.920 256 S CB -0.613 62.580 63.200 -0.012 0.000 0.773 256 S HN 0.664 nan 8.310 nan 0.000 0.529 257 G N 1.141 109.903 108.800 -0.064 0.000 2.149 257 G HA2 -0.252 3.712 3.960 0.007 0.000 0.235 257 G HA3 -0.252 3.712 3.960 0.007 0.000 0.235 257 G C 0.360 175.228 174.900 -0.054 0.000 1.018 257 G CA 0.329 45.392 45.100 -0.062 0.000 0.728 257 G HN 0.584 nan 8.290 nan 0.000 0.508 258 Q N -1.101 118.662 119.800 -0.062 0.000 2.356 258 Q HA 0.405 4.749 4.340 0.007 0.000 0.205 258 Q C 2.304 178.276 176.000 -0.046 0.000 0.901 258 Q CA 0.270 56.045 55.803 -0.046 0.000 0.938 258 Q CB 0.351 29.067 28.738 -0.038 0.000 1.081 258 Q HN 0.630 nan 8.270 nan 0.000 0.517 259 L N 0.215 121.396 121.223 -0.069 0.000 2.616 259 L HA 0.327 4.671 4.340 0.007 0.000 0.229 259 L C 0.479 177.325 176.870 -0.041 0.000 1.110 259 L CA 0.039 54.846 54.840 -0.055 0.000 0.884 259 L CB 0.347 42.349 42.059 -0.095 0.000 1.115 259 L HN 0.239 nan 8.230 nan 0.000 0.481 260 M N -3.354 116.219 119.600 -0.046 0.000 3.196 260 M HA 0.355 4.839 4.480 0.007 0.000 0.279 260 M C -0.693 175.583 176.300 -0.041 0.000 1.173 260 M CA -0.822 54.455 55.300 -0.039 0.000 0.820 260 M CB 1.404 33.979 32.600 -0.041 0.000 1.621 260 M HN -0.141 nan 8.290 nan 0.000 0.521 261 S N 0.782 116.460 115.700 -0.037 0.000 2.589 261 S HA 0.560 5.033 4.470 0.007 0.000 0.265 261 S C 1.059 175.633 174.600 -0.044 0.000 1.342 261 S CA -0.049 58.129 58.200 -0.036 0.000 1.005 261 S CB 1.154 64.334 63.200 -0.032 0.000 0.909 261 S HN 1.063 nan 8.310 nan 0.000 0.555 262 A N 1.869 124.664 122.820 -0.042 0.000 1.933 262 A HA 0.157 4.481 4.320 0.007 0.000 0.218 262 A C 2.381 179.933 177.584 -0.054 0.000 1.175 262 A CA 1.670 53.678 52.037 -0.049 0.000 0.628 262 A CB -1.620 17.356 19.000 -0.041 0.000 0.814 262 A HN 1.329 nan 8.150 nan 0.000 0.444 263 A N -1.226 121.566 122.820 -0.046 0.000 1.902 263 A HA -0.163 4.161 4.320 0.007 0.000 0.217 263 A C 2.109 179.659 177.584 -0.056 0.000 1.181 263 A CA 1.932 53.941 52.037 -0.047 0.000 0.623 263 A CB -0.429 18.549 19.000 -0.037 0.000 0.818 263 A HN 0.450 nan 8.150 nan 0.000 0.443 264 Q N -1.117 118.651 119.800 -0.053 0.000 2.172 264 Q HA 0.004 4.348 4.340 0.007 0.000 0.200 264 Q C 1.924 177.879 176.000 -0.074 0.000 0.964 264 Q CA 0.979 56.748 55.803 -0.056 0.000 0.855 264 Q CB -0.445 28.267 28.738 -0.045 0.000 0.918 264 Q HN 0.571 nan 8.270 nan 0.000 0.444 265 L N -0.100 121.075 121.223 -0.080 0.000 2.141 265 L HA -0.016 4.328 4.340 0.007 0.000 0.209 265 L C 1.809 178.597 176.870 -0.136 0.000 1.094 265 L CA 1.850 56.629 54.840 -0.102 0.000 0.763 265 L CB -0.737 41.264 42.059 -0.097 0.000 0.908 265 L HN 0.156 nan 8.230 nan 0.000 0.437 266 A N -1.412 121.335 122.820 -0.122 0.000 1.930 266 A HA -0.162 4.162 4.320 0.007 0.000 0.217 266 A C 2.137 179.615 177.584 -0.176 0.000 1.175 266 A CA 1.211 53.161 52.037 -0.145 0.000 0.627 266 A CB -0.414 18.524 19.000 -0.103 0.000 0.815 266 A HN 0.551 nan 8.150 nan 0.000 0.443 267 Q N -0.984 118.735 119.800 -0.135 0.000 2.124 267 Q HA -0.166 4.178 4.340 0.007 0.000 0.202 267 Q C 2.077 177.975 176.000 -0.170 0.000 0.977 267 Q CA 1.599 57.326 55.803 -0.127 0.000 0.850 267 Q CB -0.391 28.299 28.738 -0.079 0.000 0.901 267 Q HN 0.803 nan 8.270 nan 0.000 0.429 268 M N 0.270 119.766 119.600 -0.173 0.000 2.374 268 M HA -0.153 4.331 4.480 0.007 0.000 0.264 268 M C 0.756 176.813 176.300 -0.406 0.000 1.067 268 M CA 1.319 56.508 55.300 -0.185 0.000 1.103 268 M CB 0.249 32.782 32.600 -0.112 0.000 1.402 268 M HN 0.083 nan 8.290 nan 0.000 0.444 269 Q N 0.218 119.680 119.800 -0.564 0.000 2.201 269 Q HA 0.132 4.476 4.340 0.007 0.000 0.217 269 Q C -0.577 174.604 176.000 -1.365 0.000 0.860 269 Q CA -0.146 54.953 55.803 -1.174 0.000 0.984 269 Q CB 0.415 28.742 28.738 -0.686 0.000 1.095 269 Q HN 0.509 nan 8.270 nan 0.000 0.477 270 Q N 0.659 119.999 119.800 -0.767 0.000 2.423 270 Q HA 0.074 4.418 4.340 0.007 0.000 0.235 270 Q C -1.099 174.697 176.000 -0.341 0.000 1.100 270 Q CA -0.254 55.271 55.803 -0.463 0.000 0.908 270 Q CB 0.280 28.896 28.738 -0.202 0.000 1.312 270 Q HN 0.273 nan 8.270 nan 0.000 0.497 271 W N 2.218 123.556 121.300 0.063 0.000 2.303 271 W HA 0.101 4.765 4.660 0.006 0.000 0.318 271 W C 0.422 176.986 176.519 0.075 0.000 1.362 271 W CA -0.507 56.880 57.345 0.070 0.000 1.234 271 W CB 0.613 30.105 29.460 0.053 0.000 1.248 271 W HN 0.238 nan 8.180 nan 0.000 0.546 272 T N 2.784 117.558 114.554 0.366 0.000 2.824 272 T HA 0.217 4.571 4.350 0.007 0.000 0.280 272 T C 0.148 174.941 174.700 0.155 0.000 0.995 272 T CA -0.683 61.562 62.100 0.243 0.000 1.009 272 T CB 0.957 69.993 68.868 0.281 0.000 0.955 272 T HN 0.196 nan 8.240 nan 0.000 0.452 273 T N 2.939 117.549 114.554 0.092 0.000 2.888 273 T HA 0.152 4.506 4.350 0.007 0.000 0.301 273 T C 1.315 175.954 174.700 -0.103 0.000 1.001 273 T CA -0.309 61.795 62.100 0.007 0.000 1.147 273 T CB 0.728 69.612 68.868 0.026 0.000 0.931 273 T HN 0.352 nan 8.240 nan 0.000 0.541 274 V N 3.169 122.965 119.914 -0.197 0.000 2.690 274 V HA 0.168 4.292 4.120 0.007 0.000 0.240 274 V C 0.780 176.810 176.094 -0.106 0.000 1.078 274 V CA 0.786 62.893 62.300 -0.323 0.000 1.102 274 V CB -0.146 31.439 31.823 -0.396 0.000 0.800 274 V HN 1.003 nan 8.190 nan 0.000 0.479 275 N N -2.057 116.590 118.700 -0.089 0.000 3.449 275 N HA 0.062 4.806 4.740 0.007 0.000 0.312 275 N C 0.615 176.087 175.510 -0.065 0.000 1.582 275 N CA 0.154 53.172 53.050 -0.053 0.000 0.850 275 N CB 0.581 39.040 38.487 -0.045 0.000 1.822 275 N HN -0.082 nan 8.380 nan 0.000 0.577 276 S N -2.155 113.510 115.700 -0.057 0.000 2.507 276 S HA -0.070 4.404 4.470 0.007 0.000 0.235 276 S C 0.855 175.400 174.600 -0.091 0.000 0.988 276 S CA 1.417 59.580 58.200 -0.062 0.000 0.944 276 S CB -1.121 62.050 63.200 -0.050 0.000 0.762 276 S HN 0.924 nan 8.310 nan 0.000 0.526 277 T N -2.387 112.099 114.554 -0.114 0.000 3.170 277 T HA 0.418 4.772 4.350 0.007 0.000 0.288 277 T C -0.093 174.485 174.700 -0.203 0.000 0.992 277 T CA -0.622 61.385 62.100 -0.154 0.000 0.909 277 T CB 0.084 68.862 68.868 -0.149 0.000 1.133 277 T HN 0.391 nan 8.240 nan 0.000 0.530 278 Q N -0.201 119.487 119.800 -0.187 0.000 2.416 278 Q HA 0.694 5.038 4.340 0.007 0.000 0.281 278 Q C -0.988 174.887 176.000 -0.209 0.000 1.067 278 Q CA -1.305 54.366 55.803 -0.221 0.000 0.809 278 Q CB 2.541 31.178 28.738 -0.168 0.000 1.418 278 Q HN 0.422 nan 8.270 nan 0.000 0.411 279 G N 0.302 108.953 108.800 -0.249 0.000 2.660 279 G HA2 0.587 4.551 3.960 0.007 0.000 0.294 279 G HA3 0.587 4.551 3.960 0.007 0.000 0.294 279 G C -2.371 172.572 174.900 0.072 0.000 1.369 279 G CA -0.316 44.717 45.100 -0.111 0.000 0.912 279 G HN 0.424 nan 8.290 nan 0.000 0.479 280 Y N 0.341 120.764 120.300 0.204 0.000 2.361 280 Y HA 0.586 5.140 4.550 0.006 0.000 0.337 280 Y C 0.692 176.909 175.900 0.528 0.000 0.965 280 Y CA 0.166 58.488 58.100 0.370 0.000 1.091 280 Y CB 2.116 40.743 38.460 0.278 0.000 1.182 280 Y HN 0.799 nan 8.280 nan 0.000 0.450 281 G N 3.791 112.795 108.800 0.340 0.000 3.434 281 G HA2 0.288 4.252 3.960 0.007 0.000 0.192 281 G HA3 0.288 4.252 3.960 0.007 0.000 0.192 281 G C -0.941 174.060 174.900 0.168 0.000 1.704 281 G CA -0.686 44.453 45.100 0.065 0.000 0.936 281 G HN 0.505 nan 8.290 nan 0.000 0.623 282 L N 1.299 122.561 121.223 0.064 0.000 2.313 282 L HA 0.483 4.827 4.340 0.007 0.000 0.273 282 L C 1.048 178.072 176.870 0.256 0.000 1.028 282 L CA 0.079 55.036 54.840 0.195 0.000 0.871 282 L CB 1.021 43.138 42.059 0.095 0.000 1.242 282 L HN 0.841 nan 8.230 nan 0.000 0.434 283 G N 2.884 111.959 108.800 0.458 0.000 2.249 283 G HA2 -0.282 3.682 3.960 0.007 0.000 0.273 283 G HA3 -0.282 3.682 3.960 0.007 0.000 0.273 283 G C -0.693 174.321 174.900 0.190 0.000 1.036 283 G CA 0.341 45.657 45.100 0.360 0.000 0.824 283 G HN 0.453 nan 8.290 nan 0.000 0.504 284 L N -1.011 120.129 121.223 -0.139 0.000 2.482 284 L HA 0.738 5.082 4.340 0.007 0.000 0.263 284 L C -0.129 176.601 176.870 -0.233 0.000 0.957 284 L CA -0.937 53.903 54.840 -0.001 0.000 0.836 284 L CB 1.496 43.658 42.059 0.172 0.000 1.324 284 L HN 0.220 nan 8.230 nan 0.000 0.406 285 R N 3.202 123.593 120.500 -0.182 0.000 2.540 285 R HA 0.652 4.996 4.340 0.007 0.000 0.287 285 R C -0.825 175.425 176.300 -0.084 0.000 0.980 285 R CA -0.938 55.079 56.100 -0.138 0.000 0.966 285 R CB 1.954 32.189 30.300 -0.108 0.000 1.106 285 R HN 0.521 nan 8.270 nan 0.000 0.480 286 R N 1.975 122.238 120.500 -0.396 0.000 2.494 286 R HA 0.372 4.716 4.340 0.007 0.000 0.305 286 R C -0.897 175.089 176.300 -0.523 0.000 0.959 286 R CA -0.641 55.025 56.100 -0.723 0.000 0.864 286 R CB 1.277 30.666 30.300 -1.519 0.000 1.159 286 R HN 0.574 nan 8.270 nan 0.000 0.446 287 R N 2.501 122.667 120.500 -0.557 0.000 2.534 287 R HA 0.273 4.617 4.340 0.007 0.000 0.301 287 R C -1.275 174.711 176.300 -0.524 0.000 0.961 287 R CA -0.904 54.886 56.100 -0.516 0.000 0.871 287 R CB 1.818 31.726 30.300 -0.653 0.000 1.170 287 R HN 0.526 nan 8.270 nan 0.000 0.446 288 D N 4.072 124.233 120.400 -0.397 0.000 2.317 288 D HA 0.212 4.856 4.640 0.007 0.000 0.234 288 D C 0.221 176.354 176.300 -0.279 0.000 1.112 288 D CA -0.152 53.651 54.000 -0.329 0.000 0.840 288 D CB 1.235 41.884 40.800 -0.252 0.000 1.078 288 D HN 0.204 nan 8.370 nan 0.000 0.486 289 L N 1.109 122.167 121.223 -0.276 0.000 2.439 289 L HA 0.122 4.466 4.340 0.007 0.000 0.261 289 L C 2.070 178.849 176.870 -0.151 0.000 1.153 289 L CA -0.520 54.189 54.840 -0.217 0.000 0.808 289 L CB 0.953 42.883 42.059 -0.215 0.000 1.126 289 L HN 0.385 nan 8.230 nan 0.000 0.460 290 S N -0.259 115.369 115.700 -0.121 0.000 2.383 290 S HA -0.198 4.276 4.470 0.007 0.000 0.229 290 S C 1.592 176.148 174.600 -0.073 0.000 1.030 290 S CA 1.163 59.309 58.200 -0.091 0.000 1.002 290 S CB -0.865 62.288 63.200 -0.078 0.000 0.829 290 S HN 0.880 nan 8.310 nan 0.000 0.467 291 c N 0.599 119.159 118.600 -0.068 0.000 2.573 291 c HA 0.715 5.289 4.570 0.007 0.000 0.273 291 c C 1.907 175.966 174.090 -0.052 0.000 1.346 291 c CA -0.646 55.653 56.329 -0.049 0.000 1.702 291 c CB -1.455 41.036 42.510 -0.033 0.000 1.751 291 c HN 1.094 nan 8.230 nan 0.000 0.583 292 G N 1.183 109.939 108.800 -0.073 0.000 2.141 292 G HA2 -0.213 3.751 3.960 0.007 0.000 0.242 292 G HA3 -0.213 3.751 3.960 0.007 0.000 0.242 292 G C -0.165 174.686 174.900 -0.082 0.000 0.982 292 G CA 0.344 45.401 45.100 -0.072 0.000 0.662 292 G HN 1.314 nan 8.290 nan 0.000 0.527 293 I N -1.897 118.607 120.570 -0.110 0.000 2.693 293 I HA 0.896 5.070 4.170 0.007 0.000 0.303 293 I C -0.074 175.897 176.117 -0.243 0.000 1.025 293 I CA -1.108 60.114 61.300 -0.130 0.000 1.086 293 I CB 2.303 40.246 38.000 -0.094 0.000 1.268 293 I HN -0.037 nan 8.210 nan 0.000 0.440 294 S N 3.965 119.495 115.700 -0.283 0.000 2.509 294 S HA 0.735 5.209 4.470 0.007 0.000 0.297 294 S C -0.282 173.859 174.600 -0.765 0.000 1.118 294 S CA -0.663 57.230 58.200 -0.512 0.000 1.074 294 S CB 1.830 64.744 63.200 -0.477 0.000 1.038 294 S HN 0.677 nan 8.310 nan 0.000 0.498 295 V N 0.665 119.996 119.914 -0.972 0.000 2.960 295 V HA 0.774 4.898 4.120 0.007 0.000 0.315 295 V C -1.853 173.679 176.094 -0.937 0.000 1.087 295 V CA -0.926 60.819 62.300 -0.925 0.000 0.982 295 V CB 1.012 32.268 31.823 -0.946 0.000 1.039 295 V HN 0.814 nan 8.190 nan 0.000 0.437 296 Y N 1.218 121.543 120.300 0.042 0.000 2.425 296 Y HA 0.957 5.511 4.550 0.006 0.000 0.344 296 Y C 0.686 176.475 175.900 -0.185 0.000 0.969 296 Y CA 0.216 58.354 58.100 0.063 0.000 1.052 296 Y CB 2.313 40.827 38.460 0.091 0.000 1.215 296 Y HN 1.259 nan 8.280 nan 0.000 0.451 297 G N 0.733 109.279 108.800 -0.423 0.000 2.566 297 G HA2 0.243 4.207 3.960 0.007 0.000 0.138 297 G HA3 0.243 4.207 3.960 0.007 0.000 0.138 297 G C -1.977 172.279 174.900 -1.074 0.000 1.133 297 G CA -0.537 43.718 45.100 -1.408 0.000 1.037 297 G HN 0.653 nan 8.290 nan 0.000 0.491 298 H N -0.326 117.896 119.070 -1.414 0.000 3.037 298 H HA 0.600 5.160 4.556 0.007 0.000 0.336 298 H C -0.694 174.407 175.328 -0.379 0.000 1.323 298 H CA 0.495 56.232 56.048 -0.520 0.000 1.159 298 H CB 1.884 31.627 29.762 -0.031 0.000 1.882 298 H HN 0.907 nan 8.280 nan 0.000 0.535 299 T N 0.013 114.611 114.554 0.073 0.000 2.945 299 T HA 0.731 5.085 4.350 0.007 0.000 0.286 299 T C 0.319 175.125 174.700 0.177 0.000 1.025 299 T CA -0.761 61.341 62.100 0.003 0.000 1.039 299 T CB 2.157 70.904 68.868 -0.201 0.000 1.068 299 T HN 0.657 nan 8.240 nan 0.000 0.497 300 G N 0.124 108.982 108.800 0.097 0.000 2.731 300 G HA2 0.574 4.538 3.960 0.007 0.000 0.298 300 G HA3 0.574 4.538 3.960 0.007 0.000 0.298 300 G C -1.211 173.810 174.900 0.202 0.000 1.424 300 G CA -0.761 44.446 45.100 0.178 0.000 1.029 300 G HN 0.809 nan 8.290 nan 0.000 0.518 301 T N 0.878 115.561 114.554 0.216 0.000 2.890 301 T HA 0.621 4.975 4.350 0.007 0.000 0.295 301 T C -0.985 173.841 174.700 0.210 0.000 0.993 301 T CA -0.477 61.770 62.100 0.244 0.000 0.979 301 T CB 1.591 70.611 68.868 0.254 0.000 0.967 301 T HN 0.764 nan 8.240 nan 0.000 0.441 302 V N 3.173 123.198 119.914 0.184 0.000 3.078 302 V HA 0.503 4.627 4.120 0.007 0.000 0.311 302 V C -1.201 174.956 176.094 0.104 0.000 1.138 302 V CA -1.108 61.341 62.300 0.249 0.000 1.007 302 V CB 2.419 34.398 31.823 0.259 0.000 1.045 302 V HN 0.843 nan 8.190 nan 0.000 0.432 303 Q N 2.669 122.487 119.800 0.030 0.000 2.264 303 Q HA 0.414 4.758 4.340 0.007 0.000 0.296 303 Q C 1.061 176.904 176.000 -0.263 0.000 1.103 303 Q CA 1.629 57.281 55.803 -0.253 0.000 0.967 303 Q CB 0.212 28.633 28.738 -0.529 0.000 1.090 303 Q HN 1.535 nan 8.270 nan 0.000 0.379 304 G N 1.792 110.351 108.800 -0.401 0.000 2.176 304 G HA2 -0.280 3.684 3.960 0.007 0.000 0.253 304 G HA3 -0.280 3.684 3.960 0.007 0.000 0.253 304 G C -0.659 173.820 174.900 -0.702 0.000 0.979 304 G CA -0.225 44.527 45.100 -0.579 0.000 0.641 304 G HN 0.519 nan 8.290 nan 0.000 0.530 305 Y N -1.163 119.010 120.300 -0.212 0.000 2.401 305 Y HA 0.635 5.189 4.550 0.007 0.000 0.330 305 Y C -0.756 175.104 175.900 -0.068 0.000 1.071 305 Y CA -1.355 56.684 58.100 -0.101 0.000 1.049 305 Y CB 1.430 39.913 38.460 0.039 0.000 1.239 305 Y HN 0.071 nan 8.280 nan 0.000 0.437 306 Y N 1.706 122.100 120.300 0.157 0.000 2.328 306 Y HA 0.604 5.158 4.550 0.006 0.000 0.337 306 Y C -0.033 175.937 175.900 0.117 0.000 0.966 306 Y CA -1.312 56.852 58.100 0.108 0.000 1.136 306 Y CB 2.161 40.683 38.460 0.103 0.000 1.170 306 Y HN 0.486 nan 8.280 nan 0.000 0.470 307 T N 4.014 118.726 114.554 0.263 0.000 2.841 307 T HA 0.498 4.852 4.350 0.007 0.000 0.283 307 T C -1.464 173.314 174.700 0.130 0.000 1.000 307 T CA -0.708 61.535 62.100 0.238 0.000 0.977 307 T CB 0.767 69.836 68.868 0.335 0.000 0.979 307 T HN 0.253 nan 8.240 nan 0.000 0.446 308 Y N 1.223 121.664 120.300 0.235 0.000 2.326 308 Y HA 0.601 5.155 4.550 0.006 0.000 0.331 308 Y C -0.018 176.055 175.900 0.288 0.000 0.962 308 Y CA -0.918 57.366 58.100 0.307 0.000 1.167 308 Y CB 1.716 40.342 38.460 0.277 0.000 1.148 308 Y HN 0.816 nan 8.280 nan 0.000 0.463 309 A N 4.993 127.943 122.820 0.217 0.000 2.410 309 A HA 0.816 5.140 4.320 0.007 0.000 0.289 309 A C -1.661 175.593 177.584 -0.549 0.000 1.200 309 A CA -0.417 51.664 52.037 0.074 0.000 0.751 309 A CB 0.123 19.276 19.000 0.256 0.000 1.161 309 A HN 0.577 nan 8.150 nan 0.000 0.459 310 F N 0.965 120.895 119.950 -0.034 0.000 2.599 310 F HA 0.797 5.329 4.527 0.007 0.000 0.311 310 F C 0.382 176.257 175.800 0.124 0.000 1.076 310 F CA -0.229 57.698 58.000 -0.121 0.000 0.937 310 F CB 2.589 41.539 39.000 -0.082 0.000 1.282 310 F HN 0.752 nan 8.300 nan 0.000 0.460 311 A N 0.689 123.659 122.820 0.251 0.000 2.515 311 A HA 0.765 5.088 4.320 0.007 0.000 0.296 311 A C -0.643 177.107 177.584 0.277 0.000 1.094 311 A CA -0.606 51.648 52.037 0.362 0.000 0.718 311 A CB 1.221 20.402 19.000 0.302 0.000 1.307 311 A HN 0.820 nan 8.150 nan 0.000 0.408 312 S N 0.419 116.321 115.700 0.336 0.000 2.608 312 S HA 0.201 4.675 4.470 0.007 0.000 0.261 312 S C 1.128 175.909 174.600 0.302 0.000 1.314 312 S CA 0.287 58.634 58.200 0.244 0.000 0.992 312 S CB 0.716 64.092 63.200 0.294 0.000 0.935 312 S HN 0.866 nan 8.310 nan 0.000 0.564 313 K N 0.738 121.332 120.400 0.323 0.000 2.127 313 K HA -0.226 4.098 4.320 0.007 0.000 0.208 313 K C 0.852 177.461 176.600 0.016 0.000 1.047 313 K CA 2.158 58.513 56.287 0.114 0.000 0.927 313 K CB -0.535 32.039 32.500 0.123 0.000 0.716 313 K HN 0.881 nan 8.250 nan 0.000 0.450 314 D N -1.986 118.456 120.400 0.069 0.000 2.349 314 D HA 0.087 4.731 4.640 0.007 0.000 0.214 314 D C 1.030 177.364 176.300 0.057 0.000 1.063 314 D CA 0.642 54.668 54.000 0.042 0.000 0.847 314 D CB 0.263 41.090 40.800 0.044 0.000 0.933 314 D HN 0.378 nan 8.370 nan 0.000 0.513 315 G N 0.954 109.814 108.800 0.099 0.000 2.189 315 G HA2 -0.437 3.527 3.960 0.007 0.000 0.267 315 G HA3 -0.437 3.527 3.960 0.007 0.000 0.267 315 G C 1.107 176.075 174.900 0.114 0.000 0.975 315 G CA 0.656 45.823 45.100 0.111 0.000 0.644 315 G HN 0.452 nan 8.290 nan 0.000 0.537 316 K N -0.525 119.941 120.400 0.110 0.000 2.211 316 K HA 0.019 4.343 4.320 0.007 0.000 0.203 316 K C 1.427 178.090 176.600 0.105 0.000 1.050 316 K CA 0.937 57.281 56.287 0.094 0.000 0.945 316 K CB 0.167 32.714 32.500 0.079 0.000 0.732 316 K HN 0.415 nan 8.250 nan 0.000 0.451 317 R N 0.993 121.586 120.500 0.155 0.000 2.513 317 R HA 0.163 4.507 4.340 0.007 0.000 0.301 317 R C -1.442 174.989 176.300 0.218 0.000 0.968 317 R CA -0.335 55.838 56.100 0.121 0.000 0.872 317 R CB 1.555 31.890 30.300 0.059 0.000 1.177 317 R HN -0.012 nan 8.270 nan 0.000 0.444 318 S N 1.911 117.697 115.700 0.144 0.000 2.570 318 S HA 0.662 5.136 4.470 0.007 0.000 0.286 318 S C -1.136 173.548 174.600 0.139 0.000 1.099 318 S CA -0.800 57.544 58.200 0.239 0.000 0.913 318 S CB 2.272 65.620 63.200 0.245 0.000 1.085 318 S HN 0.390 nan 8.310 nan 0.000 0.480 319 V N 1.220 121.270 119.914 0.228 0.000 2.808 319 V HA 0.783 4.907 4.120 0.007 0.000 0.308 319 V C -1.360 174.890 176.094 0.260 0.000 1.099 319 V CA 0.022 62.419 62.300 0.162 0.000 0.920 319 V CB 2.123 33.982 31.823 0.059 0.000 1.014 319 V HN 1.142 nan 8.190 nan 0.000 0.425 320 T N 5.902 120.596 114.554 0.232 0.000 2.879 320 T HA 0.848 5.202 4.350 0.007 0.000 0.290 320 T C -0.532 174.300 174.700 0.220 0.000 0.993 320 T CA 0.052 62.324 62.100 0.286 0.000 0.975 320 T CB 1.489 70.560 68.868 0.338 0.000 0.981 320 T HN 1.256 nan 8.240 nan 0.000 0.439 321 A N 3.535 126.493 122.820 0.230 0.000 2.386 321 A HA 0.922 5.246 4.320 0.007 0.000 0.311 321 A C -1.447 176.203 177.584 0.110 0.000 1.068 321 A CA -0.742 51.382 52.037 0.144 0.000 0.743 321 A CB 1.425 20.499 19.000 0.123 0.000 1.258 321 A HN 0.719 nan 8.150 nan 0.000 0.429 322 L N 1.492 122.703 121.223 -0.019 0.000 2.482 322 L HA 0.834 5.178 4.340 0.007 0.000 0.263 322 L C -1.022 175.831 176.870 -0.029 0.000 0.957 322 L CA -0.266 54.492 54.840 -0.136 0.000 0.836 322 L CB 1.718 43.361 42.059 -0.693 0.000 1.324 322 L HN 1.112 nan 8.230 nan 0.000 0.406 323 A N 3.211 126.073 122.820 0.069 0.000 2.343 323 A HA 0.505 4.829 4.320 0.007 0.000 0.308 323 A C -0.128 177.492 177.584 0.060 0.000 1.092 323 A CA -0.694 51.394 52.037 0.085 0.000 0.751 323 A CB 0.790 19.886 19.000 0.159 0.000 1.203 323 A HN 0.740 nan 8.150 nan 0.000 0.452 324 N N 1.915 120.625 118.700 0.016 0.000 2.906 324 N HA 0.104 4.848 4.740 0.007 0.000 0.282 324 N C -0.266 175.154 175.510 -0.149 0.000 1.293 324 N CA 0.436 53.435 53.050 -0.085 0.000 1.059 324 N CB 0.296 38.758 38.487 -0.041 0.000 1.388 324 N HN 0.442 nan 8.380 nan 0.000 0.533 325 T N -1.311 113.143 114.554 -0.166 0.000 2.843 325 T HA 0.640 4.993 4.350 0.007 0.000 0.302 325 T C -1.416 172.980 174.700 -0.507 0.000 1.232 325 T CA -0.463 61.501 62.100 -0.227 0.000 1.009 325 T CB 1.246 70.063 68.868 -0.085 0.000 1.254 325 T HN 0.439 nan 8.240 nan 0.000 0.504 326 S N 1.735 117.095 115.700 -0.567 0.000 2.705 326 S HA 0.615 5.088 4.470 0.007 0.000 0.280 326 S C -0.181 174.180 174.600 -0.398 0.000 1.174 326 S CA -0.306 57.309 58.200 -0.977 0.000 0.823 326 S CB 1.225 63.942 63.200 -0.804 0.000 1.162 326 S HN 1.126 nan 8.310 nan 0.000 0.487 327 N N 0.625 119.210 118.700 -0.191 0.000 2.758 327 N HA -0.189 4.555 4.740 0.007 0.000 0.248 327 N C -1.015 174.528 175.510 0.054 0.000 1.076 327 N CA 1.019 54.060 53.050 -0.014 0.000 0.696 327 N CB -1.583 36.856 38.487 -0.081 0.000 0.979 327 N HN 0.766 nan 8.380 nan 0.000 0.550 328 N N -0.164 118.654 118.700 0.196 0.000 2.653 328 N HA 0.183 4.927 4.740 0.007 0.000 0.261 328 N C 0.986 176.624 175.510 0.214 0.000 1.216 328 N CA 0.120 53.270 53.050 0.168 0.000 0.784 328 N CB 0.654 39.228 38.487 0.145 0.000 1.327 328 N HN 0.079 nan 8.380 nan 0.000 0.539 329 V N 0.902 120.881 119.914 0.108 0.000 2.594 329 V HA -0.098 4.026 4.120 0.007 0.000 0.253 329 V C 1.721 177.814 176.094 -0.003 0.000 1.069 329 V CA 1.260 63.579 62.300 0.032 0.000 1.082 329 V CB -0.376 31.453 31.823 0.010 0.000 0.680 329 V HN 0.370 nan 8.190 nan 0.000 0.469 330 N N 1.112 119.823 118.700 0.017 0.000 2.084 330 N HA -0.095 4.649 4.740 0.007 0.000 0.190 330 N C 1.855 177.364 175.510 -0.003 0.000 1.030 330 N CA 1.870 54.919 53.050 -0.002 0.000 0.849 330 N CB -0.590 37.897 38.487 0.001 0.000 1.012 330 N HN 0.490 nan 8.380 nan 0.000 0.423 331 V N 2.173 122.112 119.914 0.042 0.000 2.343 331 V HA -0.163 3.961 4.120 0.007 0.000 0.247 331 V C 2.486 178.577 176.094 -0.006 0.000 1.051 331 V CA 1.031 63.370 62.300 0.065 0.000 1.036 331 V CB -0.479 31.451 31.823 0.178 0.000 0.654 331 V HN 0.318 nan 8.190 nan 0.000 0.451 332 L N 0.176 121.312 121.223 -0.145 0.000 1.989 332 L HA -0.268 4.076 4.340 0.007 0.000 0.211 332 L C 2.297 179.087 176.870 -0.133 0.000 1.071 332 L CA 2.524 57.112 54.840 -0.421 0.000 0.749 332 L CB -0.590 41.084 42.059 -0.642 0.000 0.890 332 L HN 0.495 nan 8.230 nan 0.000 0.431 333 N N -1.583 117.057 118.700 -0.100 0.000 2.142 333 N HA -0.164 4.580 4.740 0.007 0.000 0.186 333 N C 1.569 177.019 175.510 -0.100 0.000 1.023 333 N CA 1.645 54.648 53.050 -0.078 0.000 0.852 333 N CB -0.049 38.399 38.487 -0.065 0.000 0.998 333 N HN 0.282 nan 8.380 nan 0.000 0.424 334 T N 1.161 115.665 114.554 -0.084 0.000 2.708 334 T HA -0.089 4.265 4.350 0.007 0.000 0.266 334 T C 1.839 176.457 174.700 -0.136 0.000 1.037 334 T CA 0.973 63.020 62.100 -0.088 0.000 1.146 334 T CB -0.095 68.742 68.868 -0.053 0.000 0.865 334 T HN 0.164 nan 8.240 nan 0.000 0.435 335 M N 1.082 120.601 119.600 -0.135 0.000 2.267 335 M HA 0.038 4.522 4.480 0.007 0.000 0.263 335 M C 2.669 178.600 176.300 -0.615 0.000 1.063 335 M CA 0.889 56.059 55.300 -0.217 0.000 1.090 335 M CB -1.446 31.145 32.600 -0.015 0.000 1.392 335 M HN 0.298 nan 8.290 nan 0.000 0.422 336 A N 0.063 122.456 122.820 -0.712 0.000 2.070 336 A HA -0.143 4.181 4.320 0.007 0.000 0.220 336 A C 2.252 179.546 177.584 -0.485 0.000 1.159 336 A CA 1.115 52.618 52.037 -0.889 0.000 0.656 336 A CB -0.563 18.214 19.000 -0.372 0.000 0.800 336 A HN 0.469 nan 8.150 nan 0.000 0.453 337 R N -0.254 120.058 120.500 -0.313 0.000 2.237 337 R HA -0.094 4.250 4.340 0.007 0.000 0.219 337 R C 2.235 178.430 176.300 -0.174 0.000 1.080 337 R CA 1.547 57.527 56.100 -0.200 0.000 0.995 337 R CB -0.717 29.500 30.300 -0.137 0.000 0.875 337 R HN 0.797 nan 8.270 nan 0.000 0.462 338 T N -0.513 113.916 114.554 -0.209 0.000 2.803 338 T HA -0.116 4.238 4.350 0.007 0.000 0.269 338 T C 1.826 176.469 174.700 -0.094 0.000 1.052 338 T CA 0.777 62.796 62.100 -0.136 0.000 1.136 338 T CB -0.127 68.670 68.868 -0.118 0.000 0.864 338 T HN -0.022 nan 8.240 nan 0.000 0.467 339 L N 1.360 122.515 121.223 -0.114 0.000 2.046 339 L HA 0.050 4.394 4.340 0.007 0.000 0.208 339 L C 2.859 179.771 176.870 0.069 0.000 1.077 339 L CA 1.487 56.346 54.840 0.032 0.000 0.747 339 L CB -1.086 40.885 42.059 -0.147 0.000 0.896 339 L HN 0.272 nan 8.230 nan 0.000 0.432 340 E N -0.750 119.419 120.200 -0.051 0.000 2.047 340 E HA -0.126 4.228 4.350 0.007 0.000 0.191 340 E C 2.309 178.894 176.600 -0.026 0.000 0.987 340 E CA 1.352 57.726 56.400 -0.043 0.000 0.799 340 E CB -0.142 29.510 29.700 -0.080 0.000 0.752 340 E HN 0.390 nan 8.360 nan 0.000 0.449 341 S N 0.807 116.475 115.700 -0.053 0.000 2.368 341 S HA -0.091 4.383 4.470 0.007 0.000 0.224 341 S C 2.067 176.606 174.600 -0.102 0.000 1.029 341 S CA 1.045 59.205 58.200 -0.066 0.000 0.988 341 S CB -0.103 63.055 63.200 -0.069 0.000 0.838 341 S HN 0.383 nan 8.310 nan 0.000 0.462 342 A N 0.187 122.923 122.820 -0.141 0.000 1.930 342 A HA 0.082 4.406 4.320 0.007 0.000 0.217 342 A C 1.706 179.040 177.584 -0.418 0.000 1.175 342 A CA 1.194 53.037 52.037 -0.323 0.000 0.627 342 A CB -0.498 18.251 19.000 -0.418 0.000 0.815 342 A HN 0.498 nan 8.150 nan 0.000 0.443 343 F N -2.019 117.873 119.950 -0.096 0.000 2.500 343 F HA 0.070 4.601 4.527 0.006 0.000 0.285 343 F C 2.304 178.058 175.800 -0.077 0.000 1.088 343 F CA 0.443 58.394 58.000 -0.082 0.000 1.432 343 F CB -0.238 38.708 39.000 -0.089 0.000 1.131 343 F HN 0.173 nan 8.300 nan 0.000 0.582 344 c N -0.073 118.587 118.600 0.099 0.000 2.533 344 c HA 0.535 5.109 4.570 0.007 0.000 0.272 344 c C 1.556 175.645 174.090 -0.003 0.000 1.371 344 c CA 0.451 56.797 56.329 0.030 0.000 1.758 344 c CB -1.209 41.300 42.510 -0.002 0.000 1.972 344 c HN 0.749 nan 8.230 nan 0.000 0.522 345 G N 0.738 109.524 108.800 -0.024 0.000 2.642 345 G HA2 -0.193 3.771 3.960 0.007 0.000 0.231 345 G HA3 -0.193 3.771 3.960 0.007 0.000 0.231 345 G C -0.627 174.255 174.900 -0.030 0.000 1.338 345 G CA -0.652 44.425 45.100 -0.037 0.000 0.883 345 G HN 0.482 nan 8.290 nan 0.000 0.570 346 K N 1.460 121.845 120.400 -0.025 0.000 2.448 346 K HA 0.332 4.656 4.320 0.007 0.000 0.278 346 K C -1.569 175.020 176.600 -0.019 0.000 1.009 346 K CA -0.510 55.765 56.287 -0.021 0.000 0.995 346 K CB 0.197 32.688 32.500 -0.015 0.000 0.917 346 K HN 0.357 nan 8.250 nan 0.000 0.481 347 P HA 0.000 nan 4.420 nan 0.000 0.216 347 P CA 0.000 63.087 63.100 -0.021 0.000 0.800 347 P CB 0.000 31.686 31.700 -0.024 0.000 0.726