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 2z4l_1_F DATA FIRST_RESID 1 DATA SEQUENCE AKLHDYYKDE VVKKLMTEFN YNSVMQVPRV EKITLNMGVG EAIADKKLLD DATA SEQUENCE NAAADLAAIS GQKPLITKAR KSVAGFKIRQ GYPIGCKVTL RGERMWEFFE DATA SEQUENCE RLITIAVPRI RDFRGLSAKS FDGRGNYSMG VREQIIFPEI DYDKVDRVRG DATA SEQUENCE LDITITTTAK SDEEGRALLA AFDFPFRK 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 0.000 177.604 177.584 0.034 0.000 1.274 1 A CA 0.000 52.103 52.037 0.110 0.000 0.836 1 A CB 0.000 19.077 19.000 0.128 0.000 0.831 2 K N 0.443 120.881 120.400 0.062 0.000 2.005 2 K HA -0.261 4.059 4.320 0.000 0.000 0.229 2 K C 1.716 178.359 176.600 0.071 0.000 1.050 2 K CA 2.006 58.330 56.287 0.062 0.000 0.994 2 K CB -0.721 31.823 32.500 0.073 0.000 0.736 2 K HN 0.360 nan 8.250 nan 0.000 0.448 3 L N 1.281 122.555 121.223 0.085 0.000 2.093 3 L HA -0.156 4.184 4.340 0.000 0.000 0.208 3 L C 2.633 179.489 176.870 -0.025 0.000 1.085 3 L CA 2.131 57.039 54.840 0.113 0.000 0.755 3 L CB -1.090 41.079 42.059 0.183 0.000 0.904 3 L HN 0.431 nan 8.230 nan 0.000 0.435 4 H N 0.972 119.659 119.070 -0.639 0.000 2.292 4 H HA -0.239 4.317 4.556 0.000 0.000 0.292 4 H C 1.848 176.917 175.328 -0.432 0.000 1.100 4 H CA 2.465 57.724 56.048 -1.316 0.000 1.238 4 H CB -0.223 28.717 29.762 -1.371 0.000 1.355 4 H HN 0.406 nan 8.280 nan 0.000 0.484 5 D N -0.686 119.521 120.400 -0.323 0.000 2.084 5 D HA -0.201 4.439 4.640 0.000 0.000 0.194 5 D C 2.111 178.405 176.300 -0.009 0.000 0.990 5 D CA 1.459 55.316 54.000 -0.238 0.000 0.826 5 D CB -1.009 39.714 40.800 -0.128 0.000 0.971 5 D HN 0.453 nan 8.370 nan 0.000 0.453 6 Y N 0.866 121.178 120.300 0.020 0.000 2.173 6 Y HA -0.375 4.175 4.550 0.000 0.000 0.282 6 Y C 2.287 178.332 175.900 0.242 0.000 1.192 6 Y CA 1.579 59.768 58.100 0.147 0.000 1.176 6 Y CB -0.600 38.014 38.460 0.256 0.000 0.969 6 Y HN 0.035 nan 8.280 nan 0.000 0.519 7 Y N 1.342 121.933 120.300 0.486 0.000 2.070 7 Y HA -0.228 4.322 4.550 0.000 0.000 0.279 7 Y C 2.655 178.652 175.900 0.162 0.000 1.134 7 Y CA 2.514 60.901 58.100 0.479 0.000 1.113 7 Y CB -0.957 37.827 38.460 0.540 0.000 0.981 7 Y HN 0.052 nan 8.280 nan 0.000 0.487 8 K N 0.416 120.665 120.400 -0.253 0.000 2.032 8 K HA -0.191 4.129 4.320 0.000 0.000 0.209 8 K C 1.383 177.830 176.600 -0.255 0.000 1.048 8 K CA 2.187 58.242 56.287 -0.385 0.000 0.927 8 K CB -0.620 31.718 32.500 -0.270 0.000 0.712 8 K HN 0.417 nan 8.250 nan 0.000 0.441 9 D N 0.799 121.088 120.400 -0.186 0.000 2.087 9 D HA -0.154 4.486 4.640 0.000 0.000 0.210 9 D C 1.942 178.113 176.300 -0.216 0.000 0.973 9 D CA 0.882 54.774 54.000 -0.179 0.000 0.882 9 D CB -0.628 40.073 40.800 -0.165 0.000 1.019 9 D HN 0.241 nan 8.370 nan 0.000 0.450 10 E N 1.142 121.142 120.200 -0.334 0.000 2.007 10 E HA -0.089 4.261 4.350 0.000 0.000 0.194 10 E C 1.169 177.632 176.600 -0.227 0.000 0.999 10 E CA 0.484 56.641 56.400 -0.404 0.000 0.811 10 E CB -0.280 28.837 29.700 -0.971 0.000 0.762 10 E HN -0.002 nan 8.360 nan 0.000 0.450 11 V N 0.381 120.212 119.914 -0.138 0.000 3.930 11 V HA -0.109 4.011 4.120 0.000 0.000 0.279 11 V C 2.175 178.198 176.094 -0.119 0.000 1.009 11 V CA 0.582 62.865 62.300 -0.029 0.000 1.018 11 V CB 0.415 32.333 31.823 0.158 0.000 1.220 11 V HN 0.416 nan 8.190 nan 0.000 0.448 12 V N -0.914 118.946 119.914 -0.090 0.000 0.614 12 V HA -0.469 3.651 4.120 0.000 0.000 0.092 12 V C 2.112 178.199 176.094 -0.012 0.000 1.640 12 V CA 2.990 65.216 62.300 -0.122 0.000 3.331 12 V CB -1.964 29.658 31.823 -0.335 0.000 0.607 12 V HN 1.082 nan 8.190 nan 0.000 0.622 13 K N 1.459 121.826 120.400 -0.056 0.000 2.103 13 K HA -0.178 4.142 4.320 0.000 0.000 0.207 13 K C 1.892 178.490 176.600 -0.003 0.000 1.048 13 K CA 2.199 58.471 56.287 -0.026 0.000 0.930 13 K CB -0.345 32.122 32.500 -0.054 0.000 0.716 13 K HN 0.584 nan 8.250 nan 0.000 0.444 14 K N 1.439 121.835 120.400 -0.007 0.000 2.097 14 K HA -0.095 4.225 4.320 0.000 0.000 0.206 14 K C 1.959 178.587 176.600 0.046 0.000 1.049 14 K CA 1.414 57.706 56.287 0.009 0.000 0.933 14 K CB -0.090 32.415 32.500 0.008 0.000 0.717 14 K HN 0.313 nan 8.250 nan 0.000 0.442 15 L N 0.148 121.434 121.223 0.104 0.000 2.162 15 L HA -0.055 4.285 4.340 0.000 0.000 0.205 15 L C 2.568 179.501 176.870 0.105 0.000 1.086 15 L CA 0.329 55.283 54.840 0.190 0.000 0.778 15 L CB -0.421 41.841 42.059 0.338 0.000 0.928 15 L HN 0.054 nan 8.230 nan 0.000 0.446 16 M N 0.247 119.923 119.600 0.127 0.000 2.426 16 M HA -0.141 4.339 4.480 0.000 0.000 0.261 16 M C 2.128 178.435 176.300 0.011 0.000 1.068 16 M CA 2.106 57.467 55.300 0.102 0.000 1.066 16 M CB -1.151 31.502 32.600 0.089 0.000 1.399 16 M HN 0.558 nan 8.290 nan 0.000 0.449 17 T N -3.924 110.624 114.554 -0.010 0.000 3.056 17 T HA 0.060 4.410 4.350 0.000 0.000 0.243 17 T C 1.622 176.277 174.700 -0.074 0.000 0.995 17 T CA 0.209 62.287 62.100 -0.036 0.000 1.091 17 T CB 0.018 68.869 68.868 -0.028 0.000 0.990 17 T HN 0.312 nan 8.240 nan 0.000 0.464 18 E N 0.166 120.322 120.200 -0.074 0.000 2.106 18 E HA -0.031 4.319 4.350 0.000 0.000 0.192 18 E C 1.074 177.504 176.600 -0.283 0.000 0.984 18 E CA 0.930 57.243 56.400 -0.146 0.000 0.806 18 E CB -0.111 29.529 29.700 -0.101 0.000 0.750 18 E HN 0.620 nan 8.360 nan 0.000 0.458 19 F N 0.183 119.962 119.950 -0.284 0.000 2.720 19 F HA 0.155 4.682 4.527 0.000 0.000 0.301 19 F C 0.371 175.829 175.800 -0.570 0.000 1.103 19 F CA 0.096 57.799 58.000 -0.494 0.000 1.291 19 F CB 0.386 38.872 39.000 -0.857 0.000 1.086 19 F HN -0.051 nan 8.300 nan 0.000 0.592 20 N N 0.892 119.458 118.700 -0.223 0.000 2.608 20 N HA -0.282 4.458 4.740 0.000 0.000 0.273 20 N C -1.474 173.983 175.510 -0.088 0.000 1.133 20 N CA 0.227 53.205 53.050 -0.120 0.000 0.726 20 N CB -1.288 37.158 38.487 -0.068 0.000 0.890 20 N HN 0.131 nan 8.380 nan 0.000 0.548 21 Y N 1.175 121.531 120.300 0.093 0.000 2.308 21 Y HA 0.324 4.874 4.550 0.000 0.000 0.329 21 Y C 1.759 177.683 175.900 0.040 0.000 1.111 21 Y CA -1.092 57.046 58.100 0.064 0.000 1.179 21 Y CB 0.815 39.305 38.460 0.051 0.000 1.201 21 Y HN 0.325 nan 8.280 nan 0.000 0.483 22 N N 0.547 119.375 118.700 0.214 0.000 2.142 22 N HA -0.111 4.629 4.740 0.000 0.000 0.186 22 N C 0.353 175.917 175.510 0.090 0.000 1.023 22 N CA 0.739 53.858 53.050 0.116 0.000 0.852 22 N CB 0.002 38.542 38.487 0.088 0.000 0.998 22 N HN 0.370 nan 8.380 nan 0.000 0.424 23 S N -0.183 115.568 115.700 0.085 0.000 2.502 23 S HA 0.300 4.770 4.470 0.000 0.000 0.304 23 S C 0.797 175.419 174.600 0.035 0.000 1.097 23 S CA -0.795 57.432 58.200 0.045 0.000 1.045 23 S CB 2.037 65.249 63.200 0.021 0.000 1.019 23 S HN -0.029 nan 8.310 nan 0.000 0.481 24 V N 5.655 125.587 119.914 0.030 0.000 2.453 24 V HA -0.053 4.067 4.120 0.000 0.000 0.252 24 V C 1.465 177.560 176.094 0.002 0.000 1.068 24 V CA 1.974 64.285 62.300 0.018 0.000 1.070 24 V CB -0.480 31.345 31.823 0.003 0.000 0.664 24 V HN 0.904 nan 8.190 nan 0.000 0.461 25 M N 1.002 120.602 119.600 -0.000 0.000 3.709 25 M HA 0.198 4.678 4.480 0.000 0.000 0.197 25 M C 0.613 176.888 176.300 -0.041 0.000 1.511 25 M CA 0.692 55.990 55.300 -0.002 0.000 1.688 25 M CB -0.497 32.106 32.600 0.006 0.000 1.109 25 M HN 0.519 nan 8.290 nan 0.000 0.561 26 Q N 0.292 120.037 119.800 -0.091 0.000 2.378 26 Q HA 0.113 4.453 4.340 0.000 0.000 0.184 26 Q C -0.346 175.452 176.000 -0.337 0.000 0.715 26 Q CA 0.684 56.355 55.803 -0.221 0.000 0.903 26 Q CB 0.236 28.797 28.738 -0.295 0.000 1.266 26 Q HN 0.289 nan 8.270 nan 0.000 0.415 27 V N 2.977 122.708 119.914 -0.305 0.000 2.699 27 V HA 0.088 4.208 4.120 0.000 0.000 0.296 27 V C -2.339 173.771 176.094 0.026 0.000 1.030 27 V CA -0.689 61.512 62.300 -0.166 0.000 1.219 27 V CB -0.971 30.922 31.823 0.117 0.000 0.848 27 V HN 0.089 nan 8.190 nan 0.000 0.468 28 P HA 0.074 nan 4.420 nan 0.000 0.253 28 P C -0.148 177.217 177.300 0.109 0.000 1.159 28 P CA 0.646 63.757 63.100 0.019 0.000 0.779 28 P CB 0.217 31.915 31.700 -0.004 0.000 0.745 29 R N 2.126 122.658 120.500 0.055 0.000 2.549 29 R HA 0.510 4.850 4.340 0.000 0.000 0.259 29 R C -0.348 175.838 176.300 -0.190 0.000 1.095 29 R CA -0.998 55.045 56.100 -0.094 0.000 1.148 29 R CB 0.050 30.409 30.300 0.098 0.000 1.181 29 R HN 0.121 nan 8.270 nan 0.000 0.571 30 V N 1.026 120.760 119.914 -0.299 0.000 2.461 30 V HA 0.185 4.305 4.120 0.000 0.000 0.275 30 V C 0.023 175.853 176.094 -0.439 0.000 1.047 30 V CA -0.210 61.827 62.300 -0.439 0.000 0.955 30 V CB 0.976 32.325 31.823 -0.789 0.000 0.988 30 V HN 0.648 nan 8.190 nan 0.000 0.471 31 E N 6.292 126.292 120.200 -0.334 0.000 2.546 31 E HA 0.298 4.648 4.350 0.000 0.000 0.227 31 E C -0.149 176.295 176.600 -0.259 0.000 1.009 31 E CA -0.672 55.572 56.400 -0.261 0.000 0.813 31 E CB 0.179 29.793 29.700 -0.145 0.000 1.269 31 E HN 0.619 nan 8.360 nan 0.000 0.432 32 K N 2.282 122.469 120.400 -0.355 0.000 6.677 32 K HA -0.228 4.092 4.320 0.000 0.000 0.638 32 K C -1.047 175.435 176.600 -0.198 0.000 2.505 32 K CA 0.716 56.830 56.287 -0.288 0.000 1.869 32 K CB -0.795 31.580 32.500 -0.208 0.000 1.896 32 K HN 0.390 nan 8.250 nan 0.000 0.278 33 I N 3.478 123.947 120.570 -0.169 0.000 2.886 33 I HA 0.142 4.312 4.170 0.000 0.000 0.299 33 I C 2.034 178.080 176.117 -0.118 0.000 1.044 33 I CA 0.852 62.108 61.300 -0.075 0.000 1.310 33 I CB 1.335 39.346 38.000 0.018 0.000 1.441 33 I HN 0.903 nan 8.210 nan 0.000 0.578 34 T N 0.911 115.418 114.554 -0.078 0.000 3.019 34 T HA 0.452 4.802 4.350 0.000 0.000 0.247 34 T C 0.619 175.264 174.700 -0.092 0.000 0.992 34 T CA -0.115 61.934 62.100 -0.085 0.000 1.036 34 T CB -0.332 68.510 68.868 -0.044 0.000 1.063 34 T HN 0.338 nan 8.240 nan 0.000 0.476 35 L N 0.794 121.980 121.223 -0.062 0.000 1.587 35 L HA -0.259 4.081 4.340 0.000 0.000 0.352 35 L C 0.788 177.643 176.870 -0.025 0.000 1.064 35 L CA 0.807 55.619 54.840 -0.046 0.000 1.224 35 L CB -1.156 40.833 42.059 -0.117 0.000 0.539 35 L HN 0.582 nan 8.230 nan 0.000 0.241 36 N N -1.421 117.271 118.700 -0.012 0.000 2.572 36 N HA 0.004 4.744 4.740 0.000 0.000 0.336 36 N C 0.070 175.580 175.510 0.001 0.000 0.585 36 N CA 0.440 53.487 53.050 -0.005 0.000 1.330 36 N CB 0.178 38.669 38.487 0.006 0.000 1.836 36 N HN 0.684 nan 8.380 nan 0.000 1.694 37 M N 1.418 121.024 119.600 0.009 0.000 3.299 37 M HA -0.100 4.380 4.480 0.000 0.000 0.169 37 M C -0.700 175.604 176.300 0.008 0.000 1.347 37 M CA 0.772 56.078 55.300 0.010 0.000 0.856 37 M CB -1.334 31.273 32.600 0.012 0.000 1.266 37 M HN 0.411 nan 8.290 nan 0.000 0.639 38 G N 2.429 111.235 108.800 0.010 0.000 2.439 38 G HA2 0.370 4.330 3.960 0.000 0.000 0.298 38 G HA3 0.370 4.330 3.960 0.000 0.000 0.298 38 G C 0.636 175.542 174.900 0.011 0.000 1.044 38 G CA 0.015 45.123 45.100 0.014 0.000 1.168 38 G HN 0.698 nan 8.290 nan 0.000 0.433 39 V N 3.970 123.892 119.914 0.014 0.000 2.453 39 V HA -0.076 4.044 4.120 0.000 0.000 0.252 39 V C 2.559 178.662 176.094 0.015 0.000 1.068 39 V CA 3.226 65.532 62.300 0.010 0.000 1.070 39 V CB -0.815 31.012 31.823 0.007 0.000 0.664 39 V HN 1.385 nan 8.190 nan 0.000 0.461 40 G N -0.745 108.078 108.800 0.039 0.000 3.581 40 G HA2 -0.469 3.491 3.960 0.000 0.000 0.336 40 G HA3 -0.469 3.491 3.960 0.000 0.000 0.336 40 G C 0.898 175.857 174.900 0.098 0.000 1.259 40 G CA 0.695 45.820 45.100 0.041 0.000 1.001 40 G HN 0.447 nan 8.290 nan 0.000 0.662 41 E N 0.883 121.098 120.200 0.026 0.000 2.124 41 E HA -0.218 4.132 4.350 0.000 0.000 0.244 41 E C 2.515 179.158 176.600 0.072 0.000 1.019 41 E CA 2.978 59.401 56.400 0.039 0.000 0.941 41 E CB -1.212 28.485 29.700 -0.005 0.000 0.851 41 E HN 2.009 nan 8.360 nan 0.000 0.537 42 A N 0.146 122.962 122.820 -0.007 0.000 5.023 42 A HA -0.441 3.879 4.320 0.000 0.000 0.346 42 A C 1.667 179.167 177.584 -0.140 0.000 1.724 42 A CA 3.408 55.391 52.037 -0.090 0.000 0.700 42 A CB -1.913 16.997 19.000 -0.150 0.000 1.464 42 A HN 0.749 nan 8.150 nan 0.000 0.404 43 I N -1.987 118.387 120.570 -0.325 0.000 4.838 43 I HA -0.435 3.735 4.170 0.000 0.000 0.045 43 I C 2.185 178.222 176.117 -0.134 0.000 0.634 43 I CA 4.409 65.536 61.300 -0.288 0.000 0.405 43 I CB -1.446 36.575 38.000 0.034 0.000 0.432 43 I HN 2.140 nan 8.210 nan 0.000 0.155 44 A N -1.087 121.701 122.820 -0.052 0.000 1.873 44 A HA -0.196 4.124 4.320 0.000 0.000 0.215 44 A C 2.116 179.674 177.584 -0.044 0.000 1.186 44 A CA 2.115 54.132 52.037 -0.034 0.000 0.616 44 A CB -0.975 18.019 19.000 -0.010 0.000 0.823 44 A HN 0.840 nan 8.150 nan 0.000 0.442 45 D N -1.599 118.773 120.400 -0.046 0.000 2.146 45 D HA -0.110 4.530 4.640 0.000 0.000 0.209 45 D C 0.625 176.891 176.300 -0.057 0.000 0.973 45 D CA 1.450 55.424 54.000 -0.042 0.000 0.860 45 D CB 0.027 40.808 40.800 -0.032 0.000 1.015 45 D HN 0.324 nan 8.370 nan 0.000 0.465 46 K N -1.056 119.298 120.400 -0.077 0.000 3.870 46 K HA -0.287 4.033 4.320 0.000 0.000 0.370 46 K C 1.652 178.217 176.600 -0.059 0.000 0.607 46 K CA 1.708 57.941 56.287 -0.090 0.000 1.617 46 K CB -1.299 31.142 32.500 -0.099 0.000 1.221 46 K HN 0.091 nan 8.250 nan 0.000 0.485 47 K N 1.742 122.115 120.400 -0.045 0.000 2.057 47 K HA -0.065 4.255 4.320 0.000 0.000 0.207 47 K C 2.140 178.723 176.600 -0.028 0.000 1.049 47 K CA 1.714 57.981 56.287 -0.033 0.000 0.931 47 K CB -0.387 32.097 32.500 -0.027 0.000 0.714 47 K HN 0.557 nan 8.250 nan 0.000 0.440 48 L N -0.675 120.532 121.223 -0.028 0.000 2.263 48 L HA -0.145 4.195 4.340 0.000 0.000 0.216 48 L C 1.991 178.849 176.870 -0.020 0.000 1.111 48 L CA 1.227 56.054 54.840 -0.021 0.000 0.773 48 L CB -0.621 41.426 42.059 -0.020 0.000 0.906 48 L HN 0.114 nan 8.230 nan 0.000 0.439 49 L N 1.690 122.897 121.223 -0.027 0.000 1.993 49 L HA -0.146 4.194 4.340 0.000 0.000 0.206 49 L C 2.344 179.202 176.870 -0.021 0.000 1.074 49 L CA 2.457 57.283 54.840 -0.024 0.000 0.746 49 L CB -1.026 41.013 42.059 -0.034 0.000 0.896 49 L HN 0.549 nan 8.230 nan 0.000 0.435 50 D N -1.051 119.334 120.400 -0.025 0.000 2.309 50 D HA -0.235 4.405 4.640 0.000 0.000 0.212 50 D C 1.467 177.755 176.300 -0.019 0.000 0.968 50 D CA 1.230 55.217 54.000 -0.023 0.000 0.882 50 D CB -0.506 40.280 40.800 -0.024 0.000 0.918 50 D HN 0.564 nan 8.370 nan 0.000 0.503 51 N N 0.464 119.153 118.700 -0.018 0.000 2.333 51 N HA 0.042 4.782 4.740 0.000 0.000 0.178 51 N C 1.918 177.421 175.510 -0.012 0.000 1.018 51 N CA 0.636 53.677 53.050 -0.015 0.000 0.882 51 N CB 0.115 38.593 38.487 -0.014 0.000 0.984 51 N HN 0.142 nan 8.380 nan 0.000 0.434 52 A N 1.003 123.817 122.820 -0.011 0.000 2.016 52 A HA 0.181 4.501 4.320 0.000 0.000 0.217 52 A C 2.205 179.785 177.584 -0.007 0.000 1.162 52 A CA 1.095 53.129 52.037 -0.005 0.000 0.662 52 A CB -0.428 18.569 19.000 -0.004 0.000 0.812 52 A HN 0.306 nan 8.150 nan 0.000 0.450 53 A N 0.447 123.259 122.820 -0.013 0.000 1.834 53 A HA 0.109 4.429 4.320 0.000 0.000 0.216 53 A C 2.539 180.112 177.584 -0.020 0.000 1.203 53 A CA 2.310 54.337 52.037 -0.017 0.000 0.621 53 A CB -1.357 17.632 19.000 -0.019 0.000 0.841 53 A HN 1.133 nan 8.150 nan 0.000 0.446 54 A N -0.484 122.324 122.820 -0.021 0.000 1.986 54 A HA -0.236 4.084 4.320 0.000 0.000 0.220 54 A C 1.718 179.288 177.584 -0.024 0.000 1.171 54 A CA 2.290 54.312 52.037 -0.025 0.000 0.640 54 A CB -0.902 18.083 19.000 -0.024 0.000 0.811 54 A HN 0.546 nan 8.150 nan 0.000 0.451 55 D N -0.978 119.415 120.400 -0.013 0.000 2.218 55 D HA -0.107 4.533 4.640 0.000 0.000 0.204 55 D C 1.699 178.009 176.300 0.017 0.000 0.976 55 D CA 0.662 54.663 54.000 0.002 0.000 0.853 55 D CB 0.027 40.834 40.800 0.012 0.000 0.939 55 D HN 0.304 nan 8.370 nan 0.000 0.481 56 L N -0.054 121.170 121.223 0.003 0.000 2.202 56 L HA 0.222 4.562 4.340 0.000 0.000 0.205 56 L C 1.989 178.839 176.870 -0.033 0.000 1.083 56 L CA 0.943 55.783 54.840 0.001 0.000 0.790 56 L CB -0.934 41.118 42.059 -0.010 0.000 0.942 56 L HN -0.021 nan 8.230 nan 0.000 0.452 57 A N -0.152 122.644 122.820 -0.040 0.000 2.070 57 A HA -0.081 4.239 4.320 0.000 0.000 0.220 57 A C 2.350 179.895 177.584 -0.065 0.000 1.159 57 A CA 1.447 53.452 52.037 -0.053 0.000 0.656 57 A CB -0.527 18.447 19.000 -0.044 0.000 0.800 57 A HN 0.485 nan 8.150 nan 0.000 0.453 58 A N -0.256 122.524 122.820 -0.066 0.000 2.014 58 A HA 0.073 4.393 4.320 0.000 0.000 0.218 58 A C 2.000 179.495 177.584 -0.148 0.000 1.163 58 A CA 1.317 53.294 52.037 -0.099 0.000 0.652 58 A CB -0.412 18.528 19.000 -0.099 0.000 0.808 58 A HN 0.514 nan 8.150 nan 0.000 0.449 59 I N 0.004 120.500 120.570 -0.124 0.000 2.429 59 I HA -0.042 4.128 4.170 0.000 0.000 0.247 59 I C 1.072 177.134 176.117 -0.091 0.000 1.099 59 I CA 0.817 62.023 61.300 -0.156 0.000 1.422 59 I CB -0.148 37.853 38.000 0.002 0.000 1.112 59 I HN 0.312 nan 8.210 nan 0.000 0.430 60 S N 1.130 116.759 115.700 -0.117 0.000 2.438 60 S HA 0.367 4.837 4.470 0.000 0.000 0.293 60 S C 1.034 175.575 174.600 -0.097 0.000 1.141 60 S CA -0.344 57.762 58.200 -0.157 0.000 1.080 60 S CB 1.305 64.386 63.200 -0.199 0.000 0.978 60 S HN 0.366 nan 8.310 nan 0.000 0.479 61 G N 2.213 110.970 108.800 -0.071 0.000 2.535 61 G HA2 -0.053 3.907 3.960 0.000 0.000 0.218 61 G HA3 -0.053 3.907 3.960 0.000 0.000 0.218 61 G C 0.803 175.672 174.900 -0.050 0.000 1.122 61 G CA 0.381 45.452 45.100 -0.048 0.000 0.769 61 G HN 0.849 nan 8.290 nan 0.000 0.549 62 Q N -0.051 119.709 119.800 -0.067 0.000 2.239 62 Q HA 0.383 4.723 4.340 0.000 0.000 0.193 62 Q C -0.459 175.507 176.000 -0.057 0.000 1.004 62 Q CA -0.835 54.932 55.803 -0.060 0.000 1.040 62 Q CB 0.719 29.415 28.738 -0.070 0.000 1.149 62 Q HN 0.097 nan 8.270 nan 0.000 0.535 63 K N 0.947 121.318 120.400 -0.049 0.000 2.258 63 K HA 0.364 4.684 4.320 0.000 0.000 0.284 63 K C -2.334 174.238 176.600 -0.047 0.000 1.051 63 K CA -1.619 54.642 56.287 -0.043 0.000 0.923 63 K CB 0.520 32.999 32.500 -0.034 0.000 1.046 63 K HN 0.267 nan 8.250 nan 0.000 0.474 64 P HA -0.054 nan 4.420 nan 0.000 0.268 64 P C -1.234 176.046 177.300 -0.034 0.000 1.204 64 P CA -0.254 62.820 63.100 -0.042 0.000 0.768 64 P CB 0.461 32.140 31.700 -0.035 0.000 0.842 65 L N 5.499 126.701 121.223 -0.034 0.000 2.321 65 L HA 0.383 4.723 4.340 0.000 0.000 0.272 65 L C -0.296 176.564 176.870 -0.017 0.000 1.050 65 L CA -0.513 54.311 54.840 -0.026 0.000 0.893 65 L CB -0.348 41.694 42.059 -0.029 0.000 1.272 65 L HN 0.312 nan 8.230 nan 0.000 0.435 66 I N 4.170 124.733 120.570 -0.013 0.000 2.618 66 I HA 0.133 4.303 4.170 0.000 0.000 0.284 66 I C 0.501 176.620 176.117 0.004 0.000 1.146 66 I CA 0.200 61.497 61.300 -0.004 0.000 1.425 66 I CB 0.687 38.684 38.000 -0.006 0.000 1.383 66 I HN 0.805 nan 8.210 nan 0.000 0.562 67 T N 4.209 118.771 114.554 0.013 0.000 2.884 67 T HA 0.556 4.906 4.350 0.000 0.000 0.277 67 T C 0.005 174.730 174.700 0.041 0.000 0.976 67 T CA -0.716 61.398 62.100 0.022 0.000 0.956 67 T CB 1.983 70.865 68.868 0.024 0.000 1.113 67 T HN 0.557 nan 8.240 nan 0.000 0.554 68 K N -0.294 120.134 120.400 0.047 0.000 1.932 68 K HA 0.829 5.149 4.320 0.000 0.000 0.262 68 K C -0.736 175.915 176.600 0.084 0.000 0.987 68 K CA -0.606 55.724 56.287 0.071 0.000 1.217 68 K CB 0.378 32.911 32.500 0.054 0.000 2.659 68 K HN 0.857 nan 8.250 nan 0.000 0.982 69 A N 0.898 123.764 122.820 0.077 0.000 2.311 69 A HA 0.401 4.721 4.320 0.000 0.000 0.306 69 A C 0.418 178.018 177.584 0.026 0.000 1.189 69 A CA -0.491 51.576 52.037 0.051 0.000 0.791 69 A CB 0.983 20.010 19.000 0.045 0.000 1.172 69 A HN 0.571 nan 8.150 nan 0.000 0.481 70 R N 2.278 122.787 120.500 0.015 0.000 2.078 70 R HA -0.114 4.226 4.340 0.000 0.000 0.224 70 R C 1.899 178.195 176.300 -0.006 0.000 1.149 70 R CA 2.110 58.213 56.100 0.005 0.000 0.916 70 R CB -0.274 30.028 30.300 0.003 0.000 0.821 70 R HN 0.796 nan 8.270 nan 0.000 0.434 71 K N 0.013 120.402 120.400 -0.018 0.000 2.057 71 K HA -0.125 4.195 4.320 0.000 0.000 0.207 71 K C 1.056 177.634 176.600 -0.037 0.000 1.049 71 K CA 1.925 58.192 56.287 -0.033 0.000 0.931 71 K CB -0.133 32.336 32.500 -0.052 0.000 0.714 71 K HN 0.336 nan 8.250 nan 0.000 0.440 72 S N -1.776 113.899 115.700 -0.041 0.000 2.981 72 S HA -0.117 4.353 4.470 0.000 0.000 0.274 72 S C 0.319 174.883 174.600 -0.060 0.000 1.297 72 S CA 1.148 59.325 58.200 -0.039 0.000 1.266 72 S CB -1.505 61.689 63.200 -0.010 0.000 1.542 72 S HN 0.213 nan 8.310 nan 0.000 0.674 73 V N 1.515 121.380 119.914 -0.082 0.000 3.043 73 V HA 0.650 4.770 4.120 0.000 0.000 0.357 73 V C 1.081 177.073 176.094 -0.169 0.000 1.372 73 V CA -0.028 62.212 62.300 -0.099 0.000 1.214 73 V CB -0.333 31.442 31.823 -0.080 0.000 1.224 73 V HN 0.840 nan 8.190 nan 0.000 0.507 74 A N 1.023 123.715 122.820 -0.214 0.000 2.609 74 A HA 0.330 4.650 4.320 0.000 0.000 0.232 74 A C 1.859 179.117 177.584 -0.543 0.000 1.041 74 A CA 0.933 52.715 52.037 -0.425 0.000 0.753 74 A CB 0.039 18.840 19.000 -0.331 0.000 0.966 74 A HN 0.630 nan 8.150 nan 0.000 0.510 75 G N 1.398 109.721 108.800 -0.796 0.000 2.469 75 G HA2 -0.206 3.754 3.960 0.000 0.000 0.219 75 G HA3 -0.206 3.754 3.960 0.000 0.000 0.219 75 G C 1.070 175.725 174.900 -0.407 0.000 1.150 75 G CA 1.594 46.366 45.100 -0.546 0.000 0.763 75 G HN 0.725 nan 8.290 nan 0.000 0.561 76 F N 0.661 120.578 119.950 -0.054 0.000 2.031 76 F HA 0.255 4.782 4.527 0.000 0.000 0.295 76 F C 1.931 177.700 175.800 -0.052 0.000 1.133 76 F CA 1.589 59.560 58.000 -0.049 0.000 1.188 76 F CB -0.693 38.269 39.000 -0.063 0.000 0.974 76 F HN 0.246 nan 8.300 nan 0.000 0.473 77 K N -2.325 118.119 120.400 0.074 0.000 2.650 77 K HA 0.342 4.662 4.320 0.000 0.000 0.308 77 K C -1.276 175.280 176.600 -0.074 0.000 2.561 77 K CA -0.143 56.148 56.287 0.006 0.000 1.337 77 K CB -0.504 32.038 32.500 0.071 0.000 3.236 77 K HN -0.084 nan 8.250 nan 0.000 0.678 78 I N 1.362 121.844 120.570 -0.146 0.000 8.975 78 I HA -0.233 3.937 4.170 0.000 0.000 0.126 78 I C -0.391 175.675 176.117 -0.085 0.000 1.857 78 I CA 1.028 62.091 61.300 -0.394 0.000 2.051 78 I CB -0.451 37.204 38.000 -0.575 0.000 3.917 78 I HN 0.535 nan 8.210 nan 0.000 0.173 79 R N 3.450 123.993 120.500 0.071 0.000 2.867 79 R HA 0.644 4.984 4.340 0.000 0.000 0.227 79 R C 0.825 177.170 176.300 0.075 0.000 1.372 79 R CA -0.731 55.420 56.100 0.084 0.000 1.083 79 R CB 0.031 30.407 30.300 0.126 0.000 1.596 79 R HN 0.597 nan 8.270 nan 0.000 0.522 80 Q N 0.292 120.128 119.800 0.058 0.000 2.061 80 Q HA -0.089 4.251 4.340 0.000 0.000 0.204 80 Q C 1.424 177.467 176.000 0.071 0.000 0.984 80 Q CA 2.469 58.300 55.803 0.047 0.000 0.846 80 Q CB -0.731 28.027 28.738 0.033 0.000 0.902 80 Q HN 0.753 nan 8.270 nan 0.000 0.421 81 G N -1.170 107.684 108.800 0.090 0.000 2.622 81 G HA2 -0.224 3.736 3.960 0.000 0.000 0.206 81 G HA3 -0.224 3.736 3.960 0.000 0.000 0.206 81 G C -0.641 174.365 174.900 0.178 0.000 1.458 81 G CA 0.282 45.440 45.100 0.096 0.000 0.919 81 G HN 0.505 nan 8.290 nan 0.000 0.508 82 Y N 1.348 121.656 120.300 0.015 0.000 2.845 82 Y HA -0.130 4.420 4.550 0.000 0.000 0.144 82 Y C -2.160 173.750 175.900 0.017 0.000 1.742 82 Y CA -0.614 57.497 58.100 0.019 0.000 1.074 82 Y CB -1.286 37.193 38.460 0.031 0.000 1.682 82 Y HN 0.136 nan 8.280 nan 0.000 0.320 83 P HA 0.136 nan 4.420 nan 0.000 0.264 83 P C 0.527 177.928 177.300 0.170 0.000 1.193 83 P CA 0.715 63.870 63.100 0.092 0.000 0.763 83 P CB 0.449 32.149 31.700 -0.000 0.000 0.810 84 I N 1.383 122.044 120.570 0.152 0.000 4.338 84 I HA 0.388 4.558 4.170 0.000 0.000 0.329 84 I C 0.996 177.155 176.117 0.071 0.000 1.378 84 I CA 0.006 61.393 61.300 0.146 0.000 1.170 84 I CB 0.528 38.612 38.000 0.140 0.000 1.206 84 I HN 0.503 nan 8.210 nan 0.000 0.432 85 G N 1.355 110.183 108.800 0.047 0.000 2.336 85 G HA2 0.341 4.301 3.960 0.000 0.000 0.286 85 G HA3 0.341 4.301 3.960 0.000 0.000 0.286 85 G C -1.627 173.280 174.900 0.012 0.000 1.269 85 G CA -0.017 45.097 45.100 0.024 0.000 0.873 85 G HN 0.119 nan 8.290 nan 0.000 0.494 86 C N -0.318 118.983 119.300 0.002 0.000 3.277 86 C HA 0.593 5.053 4.460 0.000 0.000 0.352 86 C C 1.071 176.050 174.990 -0.019 0.000 0.998 86 C CA -0.426 58.587 59.018 -0.009 0.000 1.303 86 C CB -0.062 27.669 27.740 -0.014 0.000 1.698 86 C HN 1.304 nan 8.230 nan 0.000 0.574 87 K N 1.883 122.271 120.400 -0.019 0.000 1.972 87 K HA -0.014 4.306 4.320 0.000 0.000 0.227 87 K C 0.570 177.138 176.600 -0.054 0.000 1.046 87 K CA 1.905 58.174 56.287 -0.030 0.000 1.013 87 K CB -0.672 31.811 32.500 -0.028 0.000 0.741 87 K HN 1.351 nan 8.250 nan 0.000 0.446 88 V N 1.845 121.722 119.914 -0.062 0.000 5.931 88 V HA -0.209 3.911 4.120 0.000 0.000 0.317 88 V C 0.424 176.444 176.094 -0.123 0.000 0.562 88 V CA 0.530 62.778 62.300 -0.087 0.000 1.035 88 V CB -2.930 28.836 31.823 -0.095 0.000 1.148 88 V HN 0.846 nan 8.190 nan 0.000 0.523 89 T N 1.551 116.039 114.554 -0.109 0.000 2.589 89 T HA 0.521 4.871 4.350 0.000 0.000 0.342 89 T C 0.080 174.677 174.700 -0.172 0.000 1.044 89 T CA -0.405 61.617 62.100 -0.130 0.000 1.020 89 T CB 1.141 69.949 68.868 -0.101 0.000 1.070 89 T HN 0.426 nan 8.240 nan 0.000 0.524 90 L N 0.754 121.865 121.223 -0.187 0.000 2.319 90 L HA 0.564 4.904 4.340 0.000 0.000 0.267 90 L C 0.030 176.803 176.870 -0.162 0.000 1.011 90 L CA -0.868 53.850 54.840 -0.202 0.000 0.818 90 L CB 1.988 43.900 42.059 -0.245 0.000 1.316 90 L HN 0.815 nan 8.230 nan 0.000 0.432 91 R N 1.128 121.549 120.500 -0.130 0.000 2.437 91 R HA 0.411 4.751 4.340 0.000 0.000 0.310 91 R C 0.778 177.024 176.300 -0.091 0.000 0.955 91 R CA -0.160 55.878 56.100 -0.104 0.000 0.851 91 R CB 0.524 30.785 30.300 -0.064 0.000 1.161 91 R HN 0.801 nan 8.270 nan 0.000 0.446 92 G N 3.118 111.841 108.800 -0.127 0.000 3.761 92 G HA2 -0.443 3.517 3.960 0.000 0.000 0.287 92 G HA3 -0.443 3.517 3.960 0.000 0.000 0.287 92 G C 1.072 176.034 174.900 0.102 0.000 1.028 92 G CA 1.286 46.343 45.100 -0.071 0.000 0.969 92 G HN 0.661 nan 8.290 nan 0.000 1.348 93 E N -0.022 120.257 120.200 0.131 0.000 2.026 93 E HA -0.210 4.140 4.350 0.000 0.000 0.206 93 E C 2.627 179.317 176.600 0.151 0.000 1.028 93 E CA 1.692 58.190 56.400 0.163 0.000 0.845 93 E CB -0.413 29.348 29.700 0.103 0.000 0.772 93 E HN 0.424 nan 8.360 nan 0.000 0.462 94 R N 0.443 120.992 120.500 0.081 0.000 2.105 94 R HA -0.106 4.234 4.340 0.000 0.000 0.239 94 R C 2.426 178.792 176.300 0.109 0.000 1.135 94 R CA 1.510 57.654 56.100 0.075 0.000 0.967 94 R CB -0.419 29.889 30.300 0.012 0.000 0.861 94 R HN 0.233 nan 8.270 nan 0.000 0.442 95 M N -1.121 118.496 119.600 0.028 0.000 2.082 95 M HA -0.274 4.206 4.480 0.000 0.000 0.258 95 M C 1.463 177.807 176.300 0.072 0.000 1.071 95 M CA 1.891 57.168 55.300 -0.037 0.000 1.103 95 M CB -0.452 31.973 32.600 -0.291 0.000 1.307 95 M HN 0.325 nan 8.290 nan 0.000 0.409 96 W N 0.655 121.974 121.300 0.032 0.000 2.402 96 W HA -0.144 4.516 4.660 0.000 0.000 0.286 96 W C 2.299 178.892 176.519 0.122 0.000 1.221 96 W CA 1.222 58.601 57.345 0.056 0.000 1.257 96 W CB -0.798 28.664 29.460 0.003 0.000 1.120 96 W HN 0.470 nan 8.180 nan 0.000 0.551 97 E N -0.091 120.300 120.200 0.317 0.000 2.204 97 E HA -0.210 4.140 4.350 0.000 0.000 0.194 97 E C 1.966 178.675 176.600 0.181 0.000 0.989 97 E CA 0.902 57.425 56.400 0.205 0.000 0.824 97 E CB -0.531 29.262 29.700 0.155 0.000 0.756 97 E HN 0.215 nan 8.360 nan 0.000 0.477 98 F N 0.053 120.047 119.950 0.074 0.000 2.270 98 F HA -0.034 4.493 4.527 0.000 0.000 0.295 98 F C 1.795 177.641 175.800 0.076 0.000 1.087 98 F CA 0.524 58.544 58.000 0.032 0.000 1.365 98 F CB -0.428 38.577 39.000 0.008 0.000 1.056 98 F HN -0.043 nan 8.300 nan 0.000 0.506 99 F N 1.342 121.238 119.950 -0.091 0.000 2.494 99 F HA -0.066 4.461 4.527 0.000 0.000 0.298 99 F C 1.854 177.522 175.800 -0.221 0.000 1.106 99 F CA 1.146 59.030 58.000 -0.194 0.000 1.452 99 F CB -0.362 38.592 39.000 -0.076 0.000 1.085 99 F HN 0.019 nan 8.300 nan 0.000 0.569 100 E N -0.208 119.929 120.200 -0.106 0.000 2.035 100 E HA 0.029 4.379 4.350 0.000 0.000 0.191 100 E C 2.335 178.788 176.600 -0.245 0.000 0.966 100 E CA 0.730 57.041 56.400 -0.148 0.000 0.823 100 E CB -0.335 29.349 29.700 -0.026 0.000 0.791 100 E HN 0.096 nan 8.360 nan 0.000 0.459 101 R N -0.026 120.337 120.500 -0.229 0.000 2.154 101 R HA -0.117 4.223 4.340 0.000 0.000 0.248 101 R C 0.614 176.717 176.300 -0.328 0.000 1.155 101 R CA 0.559 56.515 56.100 -0.240 0.000 0.979 101 R CB -0.281 29.881 30.300 -0.230 0.000 0.869 101 R HN 0.147 nan 8.270 nan 0.000 0.452 102 L N 0.463 121.361 121.223 -0.542 0.000 2.343 102 L HA 0.095 4.435 4.340 0.000 0.000 0.275 102 L C 1.076 177.580 176.870 -0.609 0.000 1.056 102 L CA 0.384 54.867 54.840 -0.596 0.000 0.804 102 L CB 1.288 42.823 42.059 -0.873 0.000 1.203 102 L HN 0.362 nan 8.230 nan 0.000 0.440 103 I N 1.588 121.795 120.570 -0.606 0.000 4.031 103 I HA -0.421 3.749 4.170 0.000 0.000 0.127 103 I C 0.978 176.832 176.117 -0.438 0.000 0.381 103 I CA 1.561 62.472 61.300 -0.650 0.000 1.247 103 I CB -0.618 36.874 38.000 -0.848 0.000 1.102 103 I HN 0.847 nan 8.210 nan 0.000 0.192 104 T N -0.303 114.038 114.554 -0.356 0.000 3.018 104 T HA 0.400 4.750 4.350 0.000 0.000 0.246 104 T C 1.273 175.865 174.700 -0.179 0.000 1.026 104 T CA 1.139 63.099 62.100 -0.233 0.000 1.081 104 T CB 0.479 69.234 68.868 -0.189 0.000 0.970 104 T HN 0.454 nan 8.240 nan 0.000 0.475 105 I N -0.195 120.266 120.570 -0.183 0.000 4.670 105 I HA 0.424 4.594 4.170 0.000 0.000 0.339 105 I C 1.865 177.943 176.117 -0.066 0.000 1.310 105 I CA -0.074 61.165 61.300 -0.102 0.000 1.288 105 I CB 0.268 38.232 38.000 -0.060 0.000 1.427 105 I HN 0.099 nan 8.210 nan 0.000 0.494 106 A N 1.347 124.081 122.820 -0.144 0.000 1.974 106 A HA 0.075 4.395 4.320 0.000 0.000 0.219 106 A C 2.108 179.533 177.584 -0.266 0.000 1.479 106 A CA 0.910 52.882 52.037 -0.108 0.000 0.615 106 A CB -0.836 18.067 19.000 -0.162 0.000 1.130 106 A HN -0.009 nan 8.150 nan 0.000 0.497 107 V N 1.232 120.891 119.914 -0.425 0.000 2.380 107 V HA -0.187 3.933 4.120 0.000 0.000 0.251 107 V C -0.389 175.371 176.094 -0.557 0.000 1.063 107 V CA 2.692 64.608 62.300 -0.640 0.000 1.055 107 V CB -1.685 29.591 31.823 -0.912 0.000 0.657 107 V HN 0.410 nan 8.190 nan 0.000 0.455 108 P HA -0.124 nan 4.420 nan 0.000 0.217 108 P C 1.274 178.490 177.300 -0.140 0.000 1.150 108 P CA 0.959 63.925 63.100 -0.224 0.000 0.832 108 P CB -0.094 31.503 31.700 -0.171 0.000 0.787 109 R N 1.063 121.486 120.500 -0.128 0.000 4.902 109 R HA 0.076 4.416 4.340 0.000 0.000 0.201 109 R C 0.791 177.035 176.300 -0.092 0.000 2.020 109 R CA -0.417 55.643 56.100 -0.067 0.000 1.674 109 R CB -1.819 28.475 30.300 -0.010 0.000 1.349 109 R HN 0.343 nan 8.270 nan 0.000 0.813 110 I N -1.235 119.285 120.570 -0.083 0.000 3.584 110 I HA -0.126 4.044 4.170 0.000 0.000 0.260 110 I C 0.391 176.501 176.117 -0.012 0.000 1.324 110 I CA 0.316 61.596 61.300 -0.033 0.000 1.251 110 I CB 0.617 38.669 38.000 0.087 0.000 1.388 110 I HN 0.050 nan 8.210 nan 0.000 0.665 111 R N -0.456 120.057 120.500 0.022 0.000 2.568 111 R HA 0.282 4.622 4.340 0.000 0.000 0.254 111 R C -0.156 176.161 176.300 0.028 0.000 0.925 111 R CA 0.499 56.604 56.100 0.009 0.000 1.025 111 R CB 0.209 30.504 30.300 -0.008 0.000 1.428 111 R HN 0.872 nan 8.270 nan 0.000 0.573 112 D N -1.481 118.956 120.400 0.062 0.000 4.105 112 D HA -0.068 4.572 4.640 0.000 0.000 0.275 112 D C -1.021 175.320 176.300 0.069 0.000 0.570 112 D CA -0.356 53.673 54.000 0.048 0.000 0.729 112 D CB -0.422 40.389 40.800 0.019 0.000 1.675 112 D HN 0.008 nan 8.370 nan 0.000 0.154 113 F N 2.000 121.927 119.950 -0.038 0.000 2.537 113 F HA 0.178 4.705 4.527 0.000 0.000 0.402 113 F C 0.630 176.414 175.800 -0.026 0.000 1.005 113 F CA 0.843 58.819 58.000 -0.039 0.000 1.203 113 F CB 0.566 39.531 39.000 -0.059 0.000 0.955 113 F HN -0.086 nan 8.300 nan 0.000 0.547 114 R N 3.966 124.032 120.500 -0.725 0.000 2.711 114 R HA 0.439 4.779 4.340 0.000 0.000 0.350 114 R C -0.753 175.128 176.300 -0.698 0.000 1.146 114 R CA 0.126 55.894 56.100 -0.553 0.000 1.190 114 R CB 0.602 30.756 30.300 -0.244 0.000 1.312 114 R HN 1.051 nan 8.270 nan 0.000 0.635 115 G N 0.707 108.659 108.800 -1.413 0.000 2.931 115 G HA2 0.003 3.963 3.960 0.000 0.000 0.675 115 G HA3 0.003 3.963 3.960 0.000 0.000 0.675 115 G C -2.158 172.443 174.900 -0.499 0.000 1.339 115 G CA -0.851 43.819 45.100 -0.717 0.000 0.866 115 G HN 0.160 nan 8.290 nan 0.000 0.616 116 L N 2.273 123.574 121.223 0.131 0.000 2.295 116 L HA 0.838 5.178 4.340 0.000 0.000 0.285 116 L C 1.045 178.105 176.870 0.316 0.000 1.035 116 L CA -0.108 54.957 54.840 0.374 0.000 0.806 116 L CB 1.706 44.023 42.059 0.431 0.000 1.214 116 L HN 1.059 nan 8.230 nan 0.000 0.426 117 S N 3.137 118.984 115.700 0.244 0.000 2.559 117 S HA 0.315 4.785 4.470 0.000 0.000 0.282 117 S C 0.865 175.700 174.600 0.391 0.000 1.336 117 S CA 0.367 58.698 58.200 0.218 0.000 1.037 117 S CB 0.606 63.874 63.200 0.114 0.000 0.853 117 S HN 0.900 nan 8.310 nan 0.000 0.523 118 A N 3.312 126.291 122.820 0.266 0.000 2.538 118 A HA 0.410 4.730 4.320 0.000 0.000 0.269 118 A C 0.791 178.369 177.584 -0.010 0.000 1.231 118 A CA -0.344 51.866 52.037 0.287 0.000 0.948 118 A CB 0.083 19.139 19.000 0.093 0.000 1.110 118 A HN 0.714 nan 8.150 nan 0.000 0.529 119 K N -0.415 119.778 120.400 -0.346 0.000 2.414 119 K HA 0.259 4.579 4.320 0.000 0.000 0.204 119 K C 1.063 176.890 176.600 -1.289 0.000 1.026 119 K CA 0.243 55.716 56.287 -1.357 0.000 1.108 119 K CB 0.423 32.526 32.500 -0.661 0.000 0.855 119 K HN 0.138 nan 8.250 nan 0.000 0.517 120 S N 0.976 116.375 115.700 -0.501 0.000 2.603 120 S HA 0.061 4.531 4.470 0.000 0.000 0.229 120 S C 0.426 174.788 174.600 -0.397 0.000 0.972 120 S CA -0.138 57.934 58.200 -0.214 0.000 0.935 120 S CB -0.477 62.818 63.200 0.160 0.000 0.769 120 S HN 0.377 nan 8.310 nan 0.000 0.536 121 F N 0.420 119.958 119.950 -0.686 0.000 2.290 121 F HA 0.431 4.958 4.527 0.000 0.000 0.282 121 F C 0.887 176.419 175.800 -0.447 0.000 1.251 121 F CA -0.656 56.642 58.000 -1.169 0.000 1.269 121 F CB 0.156 38.555 39.000 -1.001 0.000 1.455 121 F HN -0.009 nan 8.300 nan 0.000 0.501 122 D N -1.807 118.625 120.400 0.053 0.000 3.561 122 D HA 0.304 4.944 4.640 0.000 0.000 0.302 122 D C 0.939 177.201 176.300 -0.064 0.000 1.417 122 D CA 0.060 54.083 54.000 0.038 0.000 0.994 122 D CB 0.233 41.040 40.800 0.012 0.000 1.358 122 D HN 0.571 nan 8.370 nan 0.000 0.626 123 G N -0.376 108.398 108.800 -0.043 0.000 2.662 123 G HA2 -0.061 3.899 3.960 0.000 0.000 0.207 123 G HA3 -0.061 3.899 3.960 0.000 0.000 0.207 123 G C 1.326 176.198 174.900 -0.046 0.000 1.154 123 G CA 0.330 45.393 45.100 -0.062 0.000 0.837 123 G HN 0.118 nan 8.290 nan 0.000 0.580 124 R N 0.260 120.747 120.500 -0.020 0.000 2.235 124 R HA 0.236 4.576 4.340 0.000 0.000 0.213 124 R C 1.033 177.336 176.300 0.006 0.000 1.059 124 R CA 0.617 56.712 56.100 -0.009 0.000 0.997 124 R CB -0.169 30.130 30.300 -0.003 0.000 0.884 124 R HN 0.524 nan 8.270 nan 0.000 0.462 125 G N 0.576 109.385 108.800 0.015 0.000 2.919 125 G HA2 -0.181 3.779 3.960 0.000 0.000 0.225 125 G HA3 -0.181 3.779 3.960 0.000 0.000 0.225 125 G C -1.399 173.585 174.900 0.140 0.000 1.117 125 G CA -0.363 44.782 45.100 0.075 0.000 1.033 125 G HN 0.372 nan 8.290 nan 0.000 0.532 126 N N -0.151 118.616 118.700 0.112 0.000 2.454 126 N HA 0.577 5.317 4.740 0.000 0.000 0.291 126 N C -1.032 174.572 175.510 0.156 0.000 1.079 126 N CA -0.752 52.401 53.050 0.172 0.000 0.893 126 N CB 1.237 39.776 38.487 0.087 0.000 1.512 126 N HN 0.210 nan 8.380 nan 0.000 0.497 127 Y N 0.615 120.973 120.300 0.097 0.000 2.323 127 Y HA 0.556 5.106 4.550 0.000 0.000 0.331 127 Y C 0.333 176.291 175.900 0.097 0.000 1.092 127 Y CA -0.904 57.261 58.100 0.108 0.000 1.150 127 Y CB 1.471 39.984 38.460 0.088 0.000 1.200 127 Y HN 0.549 nan 8.280 nan 0.000 0.472 128 S N 2.918 118.738 115.700 0.200 0.000 2.571 128 S HA 0.594 5.064 4.470 0.000 0.000 0.238 128 S C -0.953 173.723 174.600 0.126 0.000 1.153 128 S CA -1.028 57.264 58.200 0.152 0.000 1.141 128 S CB -0.115 63.143 63.200 0.097 0.000 1.133 128 S HN 0.550 nan 8.310 nan 0.000 0.464 129 M N 1.231 120.923 119.600 0.153 0.000 2.537 129 M HA 0.904 5.384 4.480 0.000 0.000 0.324 129 M C 0.134 176.484 176.300 0.085 0.000 1.187 129 M CA -0.586 54.783 55.300 0.115 0.000 0.993 129 M CB 0.576 33.262 32.600 0.143 0.000 1.666 129 M HN 0.483 nan 8.290 nan 0.000 0.461 130 G N 0.705 109.540 108.800 0.057 0.000 2.332 130 G HA2 0.507 4.467 3.960 0.000 0.000 0.310 130 G HA3 0.507 4.467 3.960 0.000 0.000 0.310 130 G C 0.616 175.528 174.900 0.020 0.000 1.123 130 G CA -0.658 44.465 45.100 0.038 0.000 0.873 130 G HN 1.206 nan 8.290 nan 0.000 0.460 131 V N 0.791 120.705 119.914 0.001 0.000 3.078 131 V HA -0.047 4.073 4.120 0.000 0.000 0.265 131 V C 1.988 178.058 176.094 -0.040 0.000 1.122 131 V CA 1.170 63.446 62.300 -0.040 0.000 1.141 131 V CB -0.719 31.054 31.823 -0.084 0.000 0.735 131 V HN 0.856 nan 8.190 nan 0.000 0.498 132 R N -0.157 120.331 120.500 -0.020 0.000 4.115 132 R HA -0.224 4.116 4.340 0.000 0.000 0.417 132 R C 0.560 176.840 176.300 -0.033 0.000 0.756 132 R CA 2.096 58.185 56.100 -0.018 0.000 1.709 132 R CB -1.491 28.804 30.300 -0.009 0.000 2.307 132 R HN 0.888 nan 8.270 nan 0.000 0.451 133 E N 0.865 121.030 120.200 -0.058 0.000 2.830 133 E HA 0.007 4.357 4.350 0.000 0.000 0.333 133 E C -1.179 175.338 176.600 -0.139 0.000 0.974 133 E CA -0.158 56.197 56.400 -0.075 0.000 0.819 133 E CB 1.022 30.687 29.700 -0.058 0.000 1.293 133 E HN 0.168 nan 8.360 nan 0.000 0.419 134 Q N 5.839 125.550 119.800 -0.149 0.000 2.275 134 Q HA -0.017 4.323 4.340 0.000 0.000 0.293 134 Q C 1.196 176.986 176.000 -0.350 0.000 1.129 134 Q CA 0.250 55.886 55.803 -0.278 0.000 0.971 134 Q CB -0.055 28.605 28.738 -0.130 0.000 1.098 134 Q HN 0.656 nan 8.270 nan 0.000 0.386 135 I N 2.864 123.094 120.570 -0.568 0.000 3.384 135 I HA -0.225 3.945 4.170 0.000 0.000 0.310 135 I C 0.428 176.401 176.117 -0.239 0.000 1.279 135 I CA 0.009 61.070 61.300 -0.399 0.000 1.283 135 I CB -0.528 37.211 38.000 -0.436 0.000 1.011 135 I HN 0.653 nan 8.210 nan 0.000 0.566 136 I N -0.620 119.844 120.570 -0.178 0.000 3.659 136 I HA -0.349 3.821 4.170 0.000 0.000 0.208 136 I C 1.061 177.339 176.117 0.269 0.000 0.806 136 I CA 0.743 62.078 61.300 0.059 0.000 1.314 136 I CB -3.264 34.787 38.000 0.084 0.000 1.343 136 I HN 0.640 nan 8.210 nan 0.000 0.303 137 F N 1.983 121.950 119.950 0.029 0.000 2.682 137 F HA 0.158 4.685 4.527 0.000 0.000 0.328 137 F C -1.174 174.573 175.800 -0.089 0.000 1.207 137 F CA -1.640 56.395 58.000 0.058 0.000 1.379 137 F CB -1.176 37.826 39.000 0.003 0.000 1.100 137 F HN -0.115 nan 8.300 nan 0.000 0.621 138 P HA -0.197 nan 4.420 nan 0.000 0.071 138 P C -0.568 176.436 177.300 -0.494 0.000 0.576 138 P CA 1.150 64.063 63.100 -0.312 0.000 1.101 138 P CB -0.181 31.453 31.700 -0.110 0.000 1.695 139 E N 1.262 121.026 120.200 -0.726 0.000 2.355 139 E HA 0.349 4.699 4.350 0.000 0.000 0.261 139 E C 0.308 176.661 176.600 -0.412 0.000 0.943 139 E CA -1.400 54.767 56.400 -0.387 0.000 0.806 139 E CB 1.376 30.977 29.700 -0.165 0.000 1.286 139 E HN 0.058 nan 8.360 nan 0.000 0.424 140 I N 2.599 123.050 120.570 -0.199 0.000 2.792 140 I HA -0.097 4.073 4.170 0.000 0.000 0.284 140 I C -0.226 175.842 176.117 -0.083 0.000 1.166 140 I CA 0.568 61.797 61.300 -0.118 0.000 1.375 140 I CB -0.379 37.585 38.000 -0.061 0.000 1.421 140 I HN 0.323 nan 8.210 nan 0.000 0.544 141 D N 5.062 125.446 120.400 -0.026 0.000 3.038 141 D HA -0.242 4.398 4.640 0.000 0.000 0.229 141 D C 0.786 177.170 176.300 0.140 0.000 1.182 141 D CA 0.628 54.694 54.000 0.110 0.000 0.852 141 D CB -0.586 40.256 40.800 0.070 0.000 0.932 141 D HN 0.557 nan 8.370 nan 0.000 0.406 142 Y N 0.670 120.986 120.300 0.027 0.000 2.185 142 Y HA -0.374 4.176 4.550 0.000 0.000 0.268 142 Y C 2.329 178.244 175.900 0.025 0.000 1.281 142 Y CA 2.242 60.364 58.100 0.036 0.000 1.101 142 Y CB -0.613 37.868 38.460 0.035 0.000 0.914 142 Y HN 0.457 nan 8.280 nan 0.000 0.517 143 D N 0.189 120.710 120.400 0.203 0.000 2.149 143 D HA -0.082 4.558 4.640 0.000 0.000 0.206 143 D C 0.505 176.846 176.300 0.070 0.000 0.967 143 D CA 0.718 54.781 54.000 0.106 0.000 0.848 143 D CB -0.546 40.300 40.800 0.077 0.000 0.998 143 D HN 0.328 nan 8.370 nan 0.000 0.474 144 K N 1.945 122.386 120.400 0.068 0.000 3.000 144 K HA 0.203 4.523 4.320 0.000 0.000 0.265 144 K C 0.357 176.974 176.600 0.028 0.000 1.260 144 K CA -0.289 56.023 56.287 0.041 0.000 1.209 144 K CB 0.251 32.773 32.500 0.038 0.000 1.484 144 K HN 0.195 nan 8.250 nan 0.000 0.283 145 V N -3.284 116.646 119.914 0.027 0.000 3.302 145 V HA 0.414 4.534 4.120 0.000 0.000 0.304 145 V C -0.065 176.034 176.094 0.008 0.000 1.209 145 V CA -1.203 61.104 62.300 0.012 0.000 1.032 145 V CB 1.392 33.222 31.823 0.013 0.000 1.219 145 V HN 0.112 nan 8.190 nan 0.000 0.469 146 D N 0.579 120.981 120.400 0.003 0.000 2.264 146 D HA 0.200 4.840 4.640 0.000 0.000 0.249 146 D C 0.275 176.576 176.300 0.001 0.000 1.070 146 D CA -0.545 53.455 54.000 0.000 0.000 0.912 146 D CB 1.057 41.855 40.800 -0.003 0.000 1.193 146 D HN 0.741 nan 8.370 nan 0.000 0.427 147 R N 3.514 124.013 120.500 -0.001 0.000 2.526 147 R HA 0.027 4.367 4.340 0.000 0.000 0.319 147 R C 0.674 176.971 176.300 -0.005 0.000 0.888 147 R CA 0.531 56.630 56.100 -0.003 0.000 1.127 147 R CB -1.044 29.254 30.300 -0.005 0.000 0.888 147 R HN 0.495 nan 8.270 nan 0.000 0.410 148 V N 2.929 122.840 119.914 -0.005 0.000 1.417 148 V HA -0.373 3.747 4.120 0.000 0.000 0.104 148 V C 0.426 176.513 176.094 -0.011 0.000 1.796 148 V CA 1.422 63.716 62.300 -0.011 0.000 2.527 148 V CB -0.447 31.368 31.823 -0.013 0.000 0.909 148 V HN 1.025 nan 8.190 nan 0.000 0.284 149 R N 0.273 120.763 120.500 -0.017 0.000 5.029 149 R HA 0.448 4.788 4.340 0.000 0.000 0.088 149 R C 0.777 177.066 176.300 -0.019 0.000 0.528 149 R CA 1.407 57.499 56.100 -0.014 0.000 0.744 149 R CB -0.887 29.407 30.300 -0.009 0.000 0.815 149 R HN 3.080 nan 8.270 nan 0.000 0.366 150 G N 1.618 110.398 108.800 -0.033 0.000 2.750 150 G HA2 0.062 4.022 3.960 0.000 0.000 0.686 150 G HA3 0.062 4.022 3.960 0.000 0.000 0.686 150 G C -0.554 174.338 174.900 -0.013 0.000 1.395 150 G CA 0.074 45.154 45.100 -0.033 0.000 0.918 150 G HN 0.928 nan 8.290 nan 0.000 0.594 151 L N -2.737 118.481 121.223 -0.008 0.000 3.176 151 L HA 0.928 5.268 4.340 0.000 0.000 0.294 151 L C -1.265 175.617 176.870 0.020 0.000 0.981 151 L CA -1.215 53.632 54.840 0.011 0.000 1.015 151 L CB 0.797 42.872 42.059 0.026 0.000 1.591 151 L HN 0.534 nan 8.230 nan 0.000 0.371 152 D N 0.196 120.614 120.400 0.031 0.000 2.350 152 D HA 0.835 5.475 4.640 0.000 0.000 0.238 152 D C -0.985 175.351 176.300 0.060 0.000 0.989 152 D CA 0.124 54.150 54.000 0.042 0.000 0.921 152 D CB 2.574 43.395 40.800 0.035 0.000 1.297 152 D HN 0.645 nan 8.370 nan 0.000 0.490 153 I N 0.609 121.229 120.570 0.083 0.000 2.548 153 I HA 0.209 4.379 4.170 0.000 0.000 0.287 153 I C -0.734 175.455 176.117 0.121 0.000 1.103 153 I CA -0.448 60.920 61.300 0.114 0.000 1.049 153 I CB 2.329 40.441 38.000 0.187 0.000 1.232 153 I HN 0.010 nan 8.210 nan 0.000 0.429 154 T N 5.996 120.606 114.554 0.093 0.000 2.807 154 T HA 0.435 4.785 4.350 0.000 0.000 0.279 154 T C 0.635 175.384 174.700 0.083 0.000 0.993 154 T CA -0.242 61.914 62.100 0.092 0.000 0.970 154 T CB 2.291 71.191 68.868 0.054 0.000 0.950 154 T HN 0.277 nan 8.240 nan 0.000 0.441 155 I N 1.737 122.372 120.570 0.109 0.000 2.512 155 I HA 0.067 4.237 4.170 0.000 0.000 0.247 155 I C 0.875 176.991 176.117 -0.002 0.000 1.094 155 I CA 0.833 62.166 61.300 0.056 0.000 1.427 155 I CB -0.341 37.715 38.000 0.093 0.000 1.149 155 I HN 0.852 nan 8.210 nan 0.000 0.438 156 T N 1.361 115.941 114.554 0.044 0.000 2.183 156 T HA -0.172 4.178 4.350 0.000 0.000 0.552 156 T C 0.150 174.838 174.700 -0.020 0.000 0.866 156 T CA 0.754 62.867 62.100 0.020 0.000 2.936 156 T CB -1.609 67.255 68.868 -0.006 0.000 1.770 156 T HN 0.492 nan 8.240 nan 0.000 0.456 157 T N 1.169 115.728 114.554 0.009 0.000 2.927 157 T HA 0.596 4.946 4.350 0.000 0.000 0.281 157 T C 1.592 176.282 174.700 -0.018 0.000 0.998 157 T CA 0.011 62.094 62.100 -0.028 0.000 1.019 157 T CB 1.233 70.098 68.868 -0.005 0.000 1.061 157 T HN 0.827 nan 8.240 nan 0.000 0.518 158 T N 1.078 115.610 114.554 -0.036 0.000 3.496 158 T HA 0.416 4.766 4.350 0.000 0.000 0.253 158 T C 0.626 175.306 174.700 -0.033 0.000 1.134 158 T CA -0.155 61.926 62.100 -0.032 0.000 0.993 158 T CB -0.884 67.965 68.868 -0.032 0.000 1.018 158 T HN 0.740 nan 8.240 nan 0.000 0.571 159 A N 1.672 124.483 122.820 -0.014 0.000 2.351 159 A HA 0.525 4.845 4.320 0.000 0.000 0.257 159 A C 1.207 178.781 177.584 -0.017 0.000 1.087 159 A CA -0.716 51.309 52.037 -0.020 0.000 0.798 159 A CB 0.580 19.596 19.000 0.026 0.000 1.033 159 A HN 0.674 nan 8.150 nan 0.000 0.488 160 K N -0.025 120.355 120.400 -0.034 0.000 2.374 160 K HA 0.195 4.515 4.320 0.000 0.000 0.196 160 K C 0.064 176.658 176.600 -0.009 0.000 1.023 160 K CA 0.704 56.977 56.287 -0.022 0.000 1.103 160 K CB 0.149 32.632 32.500 -0.028 0.000 0.848 160 K HN 0.645 nan 8.250 nan 0.000 0.528 161 S N 0.616 116.317 115.700 0.002 0.000 2.543 161 S HA 0.092 4.562 4.470 0.000 0.000 0.273 161 S C 0.156 174.786 174.600 0.051 0.000 1.152 161 S CA -0.723 57.484 58.200 0.012 0.000 0.910 161 S CB 1.497 64.712 63.200 0.026 0.000 1.105 161 S HN 0.232 nan 8.310 nan 0.000 0.465 162 D N 2.148 122.555 120.400 0.011 0.000 2.190 162 D HA -0.285 4.355 4.640 0.000 0.000 0.200 162 D C 1.299 177.718 176.300 0.199 0.000 0.992 162 D CA 1.561 55.601 54.000 0.066 0.000 0.854 162 D CB -0.300 40.351 40.800 -0.248 0.000 0.936 162 D HN 0.810 nan 8.370 nan 0.000 0.462 163 E N 1.480 121.750 120.200 0.118 0.000 2.038 163 E HA -0.248 4.102 4.350 0.000 0.000 0.195 163 E C 1.878 178.668 176.600 0.317 0.000 1.000 163 E CA 1.194 57.716 56.400 0.202 0.000 0.803 163 E CB -0.070 29.744 29.700 0.190 0.000 0.750 163 E HN 0.414 nan 8.360 nan 0.000 0.448 164 E N -0.534 119.801 120.200 0.225 0.000 2.265 164 E HA -0.120 4.230 4.350 0.000 0.000 0.196 164 E C 1.935 178.604 176.600 0.115 0.000 0.996 164 E CA 0.644 57.050 56.400 0.010 0.000 0.832 164 E CB -0.167 29.363 29.700 -0.283 0.000 0.756 164 E HN 0.438 nan 8.360 nan 0.000 0.491 165 G N 1.057 109.983 108.800 0.211 0.000 2.448 165 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 165 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 165 G C 1.592 176.562 174.900 0.116 0.000 1.135 165 G CA 0.166 45.428 45.100 0.270 0.000 0.784 165 G HN 0.072 nan 8.290 nan 0.000 0.543 166 R N 0.761 121.379 120.500 0.195 0.000 2.066 166 R HA 0.144 4.484 4.340 0.000 0.000 0.232 166 R C 2.997 179.318 176.300 0.035 0.000 1.131 166 R CA 1.341 57.462 56.100 0.035 0.000 0.955 166 R CB -0.575 29.778 30.300 0.090 0.000 0.851 166 R HN 0.270 nan 8.270 nan 0.000 0.432 167 A N 1.143 124.072 122.820 0.181 0.000 1.917 167 A HA -0.124 4.196 4.320 0.000 0.000 0.219 167 A C 1.022 178.685 177.584 0.133 0.000 1.182 167 A CA 0.864 53.024 52.037 0.206 0.000 0.633 167 A CB -0.623 18.640 19.000 0.439 0.000 0.819 167 A HN 0.173 nan 8.150 nan 0.000 0.448 168 L N -0.267 121.032 121.223 0.126 0.000 2.453 168 L HA 0.298 4.638 4.340 0.000 0.000 0.261 168 L C 1.112 178.079 176.870 0.162 0.000 1.179 168 L CA 0.981 55.902 54.840 0.136 0.000 0.813 168 L CB 1.104 43.246 42.059 0.137 0.000 1.110 168 L HN 0.659 nan 8.230 nan 0.000 0.466 169 L N 1.762 123.261 121.223 0.460 0.000 2.848 169 L HA -0.367 3.973 4.340 0.000 0.000 0.400 169 L C 1.721 178.962 176.870 0.619 0.000 2.308 169 L CA 1.405 56.611 54.840 0.611 0.000 2.916 169 L CB -1.757 40.148 42.059 -0.257 0.000 1.824 169 L HN 0.695 nan 8.230 nan 0.000 0.807 170 A N -0.369 122.707 122.820 0.426 0.000 2.015 170 A HA 0.255 4.575 4.320 0.000 0.000 0.219 170 A C 2.251 179.966 177.584 0.218 0.000 1.163 170 A CA 2.136 54.409 52.037 0.394 0.000 0.646 170 A CB -0.508 18.601 19.000 0.182 0.000 0.806 170 A HN 0.699 nan 8.150 nan 0.000 0.448 171 A N -1.188 121.660 122.820 0.047 0.000 2.125 171 A HA 0.222 4.542 4.320 0.000 0.000 0.219 171 A C 1.234 178.759 177.584 -0.099 0.000 1.156 171 A CA 0.941 52.918 52.037 -0.101 0.000 0.671 171 A CB -0.456 18.366 19.000 -0.297 0.000 0.794 171 A HN 0.423 nan 8.150 nan 0.000 0.459 172 F N -0.562 119.567 119.950 0.298 0.000 2.812 172 F HA 0.287 4.814 4.527 0.000 0.000 0.169 172 F C 0.643 176.481 175.800 0.064 0.000 1.243 172 F CA -0.416 57.646 58.000 0.103 0.000 0.926 172 F CB -0.010 39.118 39.000 0.212 0.000 2.170 172 F HN 0.009 nan 8.300 nan 0.000 0.587 173 D N -0.387 120.167 120.400 0.256 0.000 2.788 173 D HA 0.106 4.746 4.640 0.000 0.000 0.289 173 D C -0.815 175.512 176.300 0.045 0.000 1.340 173 D CA 0.084 54.139 54.000 0.092 0.000 0.831 173 D CB -0.125 40.645 40.800 -0.051 0.000 1.103 173 D HN 0.027 nan 8.370 nan 0.000 0.476 174 F N 3.523 123.497 119.950 0.040 0.000 2.519 174 F HA 0.083 4.610 4.527 0.000 0.000 0.375 174 F C -0.775 174.984 175.800 -0.068 0.000 1.084 174 F CA -1.633 56.279 58.000 -0.146 0.000 1.147 174 F CB 0.933 39.799 39.000 -0.223 0.000 1.088 174 F HN -0.068 nan 8.300 nan 0.000 0.555 175 P HA -0.288 nan 4.420 nan 0.000 0.217 175 P C 0.758 178.257 177.300 0.331 0.000 1.162 175 P CA 1.424 64.564 63.100 0.067 0.000 0.901 175 P CB 0.024 31.686 31.700 -0.063 0.000 0.793 176 F N -1.915 118.235 119.950 0.332 0.000 1.376 176 F HA -0.273 4.254 4.527 0.000 0.000 0.068 176 F C 1.204 177.125 175.800 0.201 0.000 0.130 176 F CA 0.963 59.147 58.000 0.307 0.000 0.285 176 F CB -0.995 38.166 39.000 0.268 0.000 0.743 176 F HN 0.088 nan 8.300 nan 0.000 0.664 177 R N 1.308 122.053 120.500 0.409 0.000 2.522 177 R HA 0.492 4.832 4.340 0.000 0.000 0.273 177 R C -1.504 174.872 176.300 0.126 0.000 1.133 177 R CA -0.858 55.352 56.100 0.183 0.000 0.969 177 R CB 1.717 32.077 30.300 0.100 0.000 1.235 177 R HN 0.490 nan 8.270 nan 0.000 0.433 178 K N 0.000 120.450 120.400 0.083 0.000 2.780 178 K HA 0.000 4.320 4.320 0.000 0.000 0.191 178 K CA 0.000 56.318 56.287 0.052 0.000 0.838 178 K CB 0.000 32.529 32.500 0.049 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543