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 2c1o_1_L DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQSPLT LSVTIGQPAS IScKSSSNGK TYLNWLLQRP GQSPKRLIYL DATA SEQUENCE VSKLDSGDPD RFTGSGSGTD FTLKISRVEA EDLGIYYcVQ GSHFPPTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.560 176.600 -0.067 0.000 1.382 1 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 1 E CB 0.000 29.692 29.700 -0.012 0.000 0.812 2 L N 2.445 123.613 121.223 -0.091 0.000 2.360 2 L HA 0.247 4.587 4.340 -0.000 0.000 0.276 2 L C -0.751 176.084 176.870 -0.058 0.000 1.121 2 L CA 0.104 54.874 54.840 -0.117 0.000 0.845 2 L CB 0.915 42.898 42.059 -0.125 0.000 1.143 2 L HN 0.351 nan 8.230 nan 0.000 0.452 3 V N 6.669 126.556 119.914 -0.044 0.000 2.406 3 V HA 0.335 4.455 4.120 -0.000 0.000 0.272 3 V C 0.506 176.601 176.094 0.001 0.000 1.043 3 V CA -0.595 61.697 62.300 -0.014 0.000 0.915 3 V CB 1.369 33.188 31.823 -0.007 0.000 0.988 3 V HN 0.653 nan 8.190 nan 0.000 0.466 4 M N 3.733 123.338 119.600 0.008 0.000 2.294 4 M HA 0.472 4.952 4.480 -0.000 0.000 0.335 4 M C -0.210 176.112 176.300 0.036 0.000 1.079 4 M CA -0.182 55.126 55.300 0.013 0.000 0.982 4 M CB 1.514 34.104 32.600 -0.017 0.000 1.651 4 M HN 0.540 nan 8.290 nan 0.000 0.437 5 T N 3.674 118.257 114.554 0.048 0.000 2.840 5 T HA 0.467 4.817 4.350 -0.000 0.000 0.287 5 T C -0.269 174.480 174.700 0.082 0.000 0.991 5 T CA -0.619 61.517 62.100 0.059 0.000 0.964 5 T CB 1.486 70.386 68.868 0.053 0.000 0.954 5 T HN 0.497 nan 8.240 nan 0.000 0.438 6 Q N 1.697 121.551 119.800 0.090 0.000 2.235 6 Q HA 0.719 5.059 4.340 -0.000 0.000 0.256 6 Q C -0.604 175.463 176.000 0.111 0.000 0.951 6 Q CA -0.932 54.950 55.803 0.131 0.000 0.890 6 Q CB 1.729 30.555 28.738 0.147 0.000 1.279 6 Q HN 0.714 nan 8.270 nan 0.000 0.444 7 S N 1.110 116.889 115.700 0.131 0.000 2.677 7 S HA 0.611 5.081 4.470 -0.000 0.000 0.283 7 S C -2.726 171.920 174.600 0.077 0.000 1.159 7 S CA -1.299 56.952 58.200 0.085 0.000 1.001 7 S CB 2.005 65.249 63.200 0.073 0.000 1.032 7 S HN 0.377 nan 8.310 nan 0.000 0.487 8 P HA 0.419 nan 4.420 nan 0.000 0.287 8 P C 1.385 178.703 177.300 0.031 0.000 1.296 8 P CA -1.161 61.958 63.100 0.032 0.000 0.811 8 P CB 0.930 32.638 31.700 0.013 0.000 1.211 9 L N -1.336 119.893 121.223 0.009 0.000 1.971 9 L HA -0.003 4.336 4.340 -0.000 0.000 0.215 9 L C 0.759 177.626 176.870 -0.005 0.000 1.072 9 L CA 2.053 56.890 54.840 -0.005 0.000 0.758 9 L CB -2.127 39.913 42.059 -0.033 0.000 0.889 9 L HN 0.421 nan 8.230 nan 0.000 0.433 10 T N -1.116 113.433 114.554 -0.008 0.000 2.937 10 T HA 0.611 4.961 4.350 -0.000 0.000 0.297 10 T C -0.877 173.837 174.700 0.022 0.000 0.991 10 T CA -0.617 61.488 62.100 0.009 0.000 0.990 10 T CB 2.158 71.017 68.868 -0.014 0.000 0.991 10 T HN 0.212 nan 8.240 nan 0.000 0.440 11 L N 2.755 124.001 121.223 0.039 0.000 2.307 11 L HA 0.631 4.971 4.340 -0.000 0.000 0.282 11 L C 0.436 177.344 176.870 0.063 0.000 1.051 11 L CA 0.038 54.898 54.840 0.034 0.000 0.804 11 L CB 1.837 43.899 42.059 0.005 0.000 1.197 11 L HN 0.805 nan 8.230 nan 0.000 0.431 12 S N 4.275 120.018 115.700 0.071 0.000 3.513 12 S HA 0.202 4.672 4.470 -0.000 0.000 0.209 12 S C 0.372 175.016 174.600 0.074 0.000 1.446 12 S CA -0.258 58.008 58.200 0.111 0.000 1.150 12 S CB -0.734 62.559 63.200 0.156 0.000 1.266 12 S HN 0.580 nan 8.310 nan 0.000 0.502 13 V N 0.151 120.094 119.914 0.048 0.000 3.976 13 V HA 0.529 4.649 4.120 -0.000 0.000 0.288 13 V C 0.456 176.564 176.094 0.024 0.000 1.047 13 V CA -0.059 62.252 62.300 0.018 0.000 1.072 13 V CB 0.530 32.352 31.823 -0.002 0.000 1.191 13 V HN 0.455 nan 8.190 nan 0.000 0.464 14 T N 0.529 115.085 114.554 0.004 0.000 3.933 14 T HA 0.327 4.677 4.350 -0.000 0.000 0.357 14 T C -0.750 173.944 174.700 -0.010 0.000 1.077 14 T CA -0.635 61.466 62.100 0.001 0.000 1.082 14 T CB 0.259 69.126 68.868 -0.001 0.000 1.158 14 T HN 0.870 nan 8.240 nan 0.000 0.472 15 I N 3.840 124.407 120.570 -0.005 0.000 3.248 15 I HA -0.036 4.134 4.170 -0.000 0.000 0.344 15 I C 1.931 178.037 176.117 -0.018 0.000 1.190 15 I CA 2.784 64.079 61.300 -0.008 0.000 1.489 15 I CB -0.657 37.340 38.000 -0.004 0.000 1.285 15 I HN 1.295 nan 8.210 nan 0.000 0.516 16 G N 4.809 113.595 108.800 -0.024 0.000 2.435 16 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.245 16 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.245 16 G C 0.499 175.374 174.900 -0.042 0.000 1.073 16 G CA 0.529 45.611 45.100 -0.030 0.000 0.638 16 G HN 0.674 nan 8.290 nan 0.000 0.521 17 Q N 1.611 121.387 119.800 -0.041 0.000 2.306 17 Q HA 0.502 4.842 4.340 -0.000 0.000 0.241 17 Q C -2.373 173.585 176.000 -0.070 0.000 0.948 17 Q CA -1.654 54.121 55.803 -0.048 0.000 0.886 17 Q CB 1.296 30.013 28.738 -0.035 0.000 1.227 17 Q HN 0.291 nan 8.270 nan 0.000 0.457 18 P HA 0.308 nan 4.420 nan 0.000 0.279 18 P C -1.733 175.502 177.300 -0.108 0.000 1.252 18 P CA -0.225 62.808 63.100 -0.111 0.000 0.811 18 P CB 1.321 32.960 31.700 -0.102 0.000 1.035 19 A N 0.624 123.356 122.820 -0.147 0.000 2.594 19 A HA 0.770 5.090 4.320 -0.000 0.000 0.291 19 A C -1.102 176.378 177.584 -0.174 0.000 1.105 19 A CA -0.477 51.477 52.037 -0.140 0.000 0.694 19 A CB 1.438 20.352 19.000 -0.142 0.000 1.291 19 A HN 0.392 nan 8.150 nan 0.000 0.410 20 S N 0.215 115.825 115.700 -0.150 0.000 2.540 20 S HA 0.709 5.179 4.470 -0.000 0.000 0.275 20 S C -1.615 172.900 174.600 -0.142 0.000 1.123 20 S CA -0.477 57.626 58.200 -0.161 0.000 0.907 20 S CB 0.798 63.932 63.200 -0.110 0.000 1.081 20 S HN 0.638 nan 8.310 nan 0.000 0.476 21 I N 3.021 123.479 120.570 -0.186 0.000 2.545 21 I HA 0.502 4.672 4.170 -0.000 0.000 0.292 21 I C -0.020 176.111 176.117 0.023 0.000 1.040 21 I CA -0.456 60.789 61.300 -0.092 0.000 1.068 21 I CB 1.778 39.698 38.000 -0.134 0.000 1.251 21 I HN 0.668 nan 8.210 nan 0.000 0.424 22 S N 4.895 120.692 115.700 0.161 0.000 2.501 22 S HA 0.619 5.089 4.470 -0.000 0.000 0.301 22 S C -0.898 173.922 174.600 0.366 0.000 1.096 22 S CA -0.339 58.017 58.200 0.259 0.000 1.063 22 S CB 1.205 64.490 63.200 0.141 0.000 1.042 22 S HN 0.772 nan 8.310 nan 0.000 0.494 23 c N 4.573 123.443 118.600 0.449 0.000 2.634 23 c HA 0.818 5.388 4.570 -0.000 0.000 0.313 23 c C -1.251 172.999 174.090 0.265 0.000 1.198 23 c CA -0.489 56.019 56.329 0.297 0.000 1.605 23 c CB 0.652 43.221 42.510 0.099 0.000 2.196 23 c HN 1.013 nan 8.230 nan 0.000 0.486 24 K N 2.666 123.170 120.400 0.175 0.000 2.469 24 K HA 0.624 4.943 4.320 -0.000 0.000 0.254 24 K C -1.048 175.628 176.600 0.127 0.000 0.939 24 K CA -0.247 56.136 56.287 0.161 0.000 0.812 24 K CB 2.290 34.849 32.500 0.098 0.000 1.301 24 K HN 0.805 nan 8.250 nan 0.000 0.433 25 S N -0.647 115.141 115.700 0.147 0.000 2.532 25 S HA 0.189 4.659 4.470 -0.000 0.000 0.301 25 S C 0.979 175.621 174.600 0.069 0.000 1.083 25 S CA -0.614 57.649 58.200 0.105 0.000 1.025 25 S CB 1.674 64.966 63.200 0.152 0.000 1.056 25 S HN 0.660 nan 8.310 nan 0.000 0.494 26 S N 1.528 117.244 115.700 0.027 0.000 2.419 26 S HA -0.119 4.351 4.470 -0.000 0.000 0.233 26 S C 1.370 175.975 174.600 0.008 0.000 1.016 26 S CA 1.280 59.483 58.200 0.004 0.000 0.974 26 S CB -0.710 62.473 63.200 -0.028 0.000 0.786 26 S HN 1.392 nan 8.310 nan 0.000 0.492 27 S N 0.823 116.548 115.700 0.042 0.000 2.546 27 S HA 0.104 4.574 4.470 -0.000 0.000 0.282 27 S C 0.737 175.360 174.600 0.038 0.000 1.074 27 S CA 0.075 58.296 58.200 0.034 0.000 1.254 27 S CB -0.806 62.409 63.200 0.026 0.000 1.103 27 S HN 0.589 nan 8.310 nan 0.000 0.589 28 N N 1.971 120.706 118.700 0.059 0.000 2.313 28 N HA 0.398 5.138 4.740 -0.000 0.000 0.207 28 N C 1.260 176.787 175.510 0.027 0.000 1.141 28 N CA 0.608 53.689 53.050 0.052 0.000 0.830 28 N CB -0.067 38.468 38.487 0.081 0.000 1.008 28 N HN 0.723 nan 8.380 nan 0.000 0.481 29 G N -0.625 108.183 108.800 0.013 0.000 2.205 29 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.261 29 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.261 29 G C -0.114 174.758 174.900 -0.047 0.000 0.980 29 G CA 0.421 45.516 45.100 -0.008 0.000 0.632 29 G HN 0.508 nan 8.290 nan 0.000 0.533 30 K N 0.298 120.645 120.400 -0.089 0.000 2.095 30 K HA 0.624 4.944 4.320 -0.000 0.000 0.252 30 K C -0.144 176.272 176.600 -0.306 0.000 0.977 30 K CA 0.157 56.287 56.287 -0.261 0.000 0.900 30 K CB 1.666 33.874 32.500 -0.486 0.000 1.060 30 K HN 0.206 nan 8.250 nan 0.000 0.449 31 T N 0.856 115.201 114.554 -0.348 0.000 2.892 31 T HA 0.293 4.643 4.350 -0.000 0.000 0.311 31 T C -1.139 173.387 174.700 -0.290 0.000 1.033 31 T CA -0.695 61.294 62.100 -0.185 0.000 0.991 31 T CB -0.052 68.840 68.868 0.039 0.000 0.981 31 T HN 0.356 nan 8.240 nan 0.000 0.457 32 Y N 4.965 125.232 120.300 -0.055 0.000 2.573 32 Y HA 0.501 5.051 4.550 -0.000 0.000 0.346 32 Y C 0.198 175.976 175.900 -0.203 0.000 1.198 32 Y CA -0.732 57.310 58.100 -0.096 0.000 1.627 32 Y CB 0.090 38.501 38.460 -0.082 0.000 1.457 32 Y HN 0.592 nan 8.280 nan 0.000 0.483 33 L N 3.709 124.817 121.223 -0.191 0.000 2.438 33 L HA 0.589 4.929 4.340 -0.000 0.000 0.270 33 L C -1.510 175.197 176.870 -0.271 0.000 0.972 33 L CA -0.476 54.120 54.840 -0.408 0.000 0.831 33 L CB 1.186 42.671 42.059 -0.956 0.000 1.273 33 L HN 0.383 nan 8.230 nan 0.000 0.405 34 N N 3.075 121.620 118.700 -0.259 0.000 2.328 34 N HA 0.564 5.304 4.740 -0.000 0.000 0.299 34 N C -1.869 173.534 175.510 -0.179 0.000 1.179 34 N CA -0.290 52.711 53.050 -0.081 0.000 0.793 34 N CB 1.592 40.094 38.487 0.023 0.000 1.366 34 N HN 0.469 nan 8.380 nan 0.000 0.493 35 W N 0.522 121.874 121.300 0.087 0.000 2.736 35 W HA 0.680 5.340 4.660 0.000 0.000 0.335 35 W C -0.687 175.928 176.519 0.161 0.000 1.059 35 W CA -0.493 56.942 57.345 0.150 0.000 1.226 35 W CB 1.288 30.849 29.460 0.167 0.000 1.416 35 W HN 0.108 nan 8.180 nan 0.000 0.505 36 L N 3.623 125.124 121.223 0.463 0.000 2.422 36 L HA 0.560 4.900 4.340 -0.000 0.000 0.264 36 L C -1.148 175.819 176.870 0.162 0.000 0.984 36 L CA -1.125 53.883 54.840 0.280 0.000 0.819 36 L CB 1.793 44.009 42.059 0.262 0.000 1.330 36 L HN 0.208 nan 8.230 nan 0.000 0.410 37 L N 2.622 123.807 121.223 -0.063 0.000 2.322 37 L HA 0.573 4.913 4.340 -0.000 0.000 0.281 37 L C -0.742 176.015 176.870 -0.188 0.000 1.014 37 L CA 0.089 54.690 54.840 -0.399 0.000 0.815 37 L CB 1.656 43.384 42.059 -0.550 0.000 1.247 37 L HN 0.720 nan 8.230 nan 0.000 0.421 38 Q N 5.008 124.703 119.800 -0.175 0.000 2.397 38 Q HA 0.477 4.817 4.340 -0.000 0.000 0.260 38 Q C -1.160 174.805 176.000 -0.060 0.000 1.002 38 Q CA -0.586 55.190 55.803 -0.045 0.000 0.716 38 Q CB 0.983 29.776 28.738 0.091 0.000 1.258 38 Q HN 0.733 nan 8.270 nan 0.000 0.477 39 R N 3.340 123.810 120.500 -0.050 0.000 2.500 39 R HA 0.378 4.718 4.340 -0.000 0.000 0.275 39 R C -2.328 173.974 176.300 0.004 0.000 1.051 39 R CA -1.863 54.225 56.100 -0.020 0.000 1.088 39 R CB 0.186 30.480 30.300 -0.010 0.000 1.063 39 R HN 0.494 nan 8.270 nan 0.000 0.511 40 P HA -0.157 nan 4.420 nan 0.000 0.257 40 P C 0.346 177.658 177.300 0.019 0.000 1.144 40 P CA 1.447 64.563 63.100 0.026 0.000 0.761 40 P CB 0.138 31.855 31.700 0.029 0.000 0.734 41 G N 1.722 110.534 108.800 0.020 0.000 2.283 41 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.280 41 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.280 41 G C -0.073 174.830 174.900 0.006 0.000 1.029 41 G CA -0.169 44.939 45.100 0.014 0.000 0.840 41 G HN 0.545 nan 8.290 nan 0.000 0.505 42 Q N -0.410 119.392 119.800 0.004 0.000 2.394 42 Q HA 0.533 4.873 4.340 -0.000 0.000 0.273 42 Q C 0.028 176.023 176.000 -0.008 0.000 1.089 42 Q CA -0.534 55.267 55.803 -0.003 0.000 0.812 42 Q CB 1.993 30.727 28.738 -0.006 0.000 1.353 42 Q HN 0.232 nan 8.270 nan 0.000 0.438 43 S N 2.627 118.319 115.700 -0.014 0.000 2.562 43 S HA 0.232 4.702 4.470 -0.000 0.000 0.281 43 S C -2.162 172.426 174.600 -0.021 0.000 1.333 43 S CA -0.667 57.520 58.200 -0.022 0.000 1.052 43 S CB -0.046 63.141 63.200 -0.022 0.000 0.884 43 S HN 0.322 nan 8.310 nan 0.000 0.506 44 P HA 0.054 nan 4.420 nan 0.000 0.266 44 P C -0.558 176.738 177.300 -0.006 0.000 1.186 44 P CA 0.132 63.226 63.100 -0.010 0.000 0.767 44 P CB 0.344 32.022 31.700 -0.037 0.000 0.820 45 K N 2.745 123.143 120.400 -0.005 0.000 2.463 45 K HA 0.305 4.625 4.320 -0.000 0.000 0.255 45 K C -0.459 176.148 176.600 0.013 0.000 0.942 45 K CA -0.863 55.417 56.287 -0.011 0.000 0.814 45 K CB 1.212 33.687 32.500 -0.042 0.000 1.122 45 K HN 0.295 nan 8.250 nan 0.000 0.425 46 R N 5.231 125.751 120.500 0.034 0.000 2.442 46 R HA 0.140 4.480 4.340 -0.000 0.000 0.291 46 R C 0.347 176.683 176.300 0.059 0.000 1.069 46 R CA 0.032 56.178 56.100 0.076 0.000 1.022 46 R CB 0.473 30.819 30.300 0.077 0.000 0.976 46 R HN 0.760 nan 8.270 nan 0.000 0.443 47 L N 4.661 125.937 121.223 0.087 0.000 2.433 47 L HA 0.301 4.641 4.340 -0.000 0.000 0.200 47 L C 0.444 177.390 176.870 0.127 0.000 1.059 47 L CA 0.296 55.148 54.840 0.020 0.000 0.835 47 L CB 0.241 42.234 42.059 -0.109 0.000 1.076 47 L HN 0.556 nan 8.230 nan 0.000 0.481 48 I N -0.061 120.642 120.570 0.222 0.000 2.533 48 I HA 0.284 4.454 4.170 -0.000 0.000 0.290 48 I C -1.130 175.163 176.117 0.292 0.000 1.056 48 I CA -0.926 60.516 61.300 0.237 0.000 1.057 48 I CB 1.995 40.130 38.000 0.226 0.000 1.240 48 I HN -0.036 nan 8.210 nan 0.000 0.423 49 Y N 3.576 123.937 120.300 0.101 0.000 2.587 49 Y HA 0.749 5.299 4.550 -0.000 0.000 0.337 49 Y C 0.292 176.220 175.900 0.047 0.000 1.065 49 Y CA -2.122 56.017 58.100 0.066 0.000 1.126 49 Y CB 0.763 39.254 38.460 0.052 0.000 1.279 49 Y HN 0.462 nan 8.280 nan 0.000 0.489 50 L N 1.725 122.967 121.223 0.031 0.000 3.739 50 L HA -0.373 3.967 4.340 -0.000 0.000 0.442 50 L C 0.585 177.394 176.870 -0.101 0.000 1.241 50 L CA 0.585 55.365 54.840 -0.101 0.000 0.819 50 L CB -1.963 40.012 42.059 -0.141 0.000 1.679 50 L HN 0.891 nan 8.230 nan 0.000 0.889 51 V N -2.998 116.898 119.914 -0.030 0.000 0.417 51 V HA -0.461 3.659 4.120 -0.000 0.000 0.090 51 V C 1.420 177.589 176.094 0.125 0.000 2.688 51 V CA 2.582 64.938 62.300 0.092 0.000 3.781 51 V CB -1.408 30.518 31.823 0.172 0.000 1.055 51 V HN 0.972 nan 8.190 nan 0.000 1.103 52 S N -2.956 112.744 115.700 0.000 0.000 2.800 52 S HA 0.297 4.767 4.470 -0.000 0.000 0.266 52 S C 0.048 174.590 174.600 -0.097 0.000 1.029 52 S CA -0.126 58.069 58.200 -0.008 0.000 1.302 52 S CB 0.329 63.536 63.200 0.010 0.000 1.212 52 S HN 0.660 nan 8.310 nan 0.000 0.683 53 K N 1.538 121.777 120.400 -0.269 0.000 2.322 53 K HA 0.429 4.749 4.320 -0.000 0.000 0.283 53 K C -0.805 175.640 176.600 -0.258 0.000 1.042 53 K CA -0.432 55.621 56.287 -0.390 0.000 0.958 53 K CB 0.847 32.818 32.500 -0.882 0.000 0.984 53 K HN 0.202 nan 8.250 nan 0.000 0.473 54 L N 2.683 123.869 121.223 -0.062 0.000 2.375 54 L HA 0.123 4.463 4.340 -0.000 0.000 0.271 54 L C 0.012 176.982 176.870 0.167 0.000 1.107 54 L CA 0.219 55.095 54.840 0.060 0.000 0.806 54 L CB 0.860 42.960 42.059 0.068 0.000 1.146 54 L HN 0.565 nan 8.230 nan 0.000 0.447 55 D N 1.689 122.201 120.400 0.186 0.000 2.304 55 D HA 0.128 4.768 4.640 -0.000 0.000 0.247 55 D C -0.438 175.928 176.300 0.111 0.000 1.089 55 D CA -0.093 54.025 54.000 0.196 0.000 0.910 55 D CB 1.332 42.217 40.800 0.140 0.000 1.199 55 D HN 0.529 nan 8.370 nan 0.000 0.426 56 S N 0.090 115.846 115.700 0.093 0.000 2.537 56 S HA 0.337 4.807 4.470 -0.000 0.000 0.286 56 S C 1.089 175.714 174.600 0.042 0.000 1.299 56 S CA 0.381 58.618 58.200 0.061 0.000 1.067 56 S CB 0.915 64.143 63.200 0.047 0.000 0.864 56 S HN 0.703 nan 8.310 nan 0.000 0.494 57 G N 2.450 111.274 108.800 0.040 0.000 2.171 57 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.238 57 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.238 57 G C -0.493 174.425 174.900 0.030 0.000 1.039 57 G CA -0.016 45.103 45.100 0.031 0.000 0.759 57 G HN 0.721 nan 8.290 nan 0.000 0.501 58 D N 0.394 120.819 120.400 0.042 0.000 2.629 58 D HA 0.499 5.139 4.640 -0.000 0.000 0.250 58 D C -2.105 174.250 176.300 0.092 0.000 1.126 58 D CA -1.432 52.590 54.000 0.037 0.000 0.852 58 D CB 1.959 42.770 40.800 0.017 0.000 1.335 58 D HN 0.001 nan 8.370 nan 0.000 0.518 59 P HA -0.030 nan 4.420 nan 0.000 0.266 59 P C 0.791 178.212 177.300 0.201 0.000 1.180 59 P CA 0.094 63.312 63.100 0.196 0.000 0.765 59 P CB 0.630 32.518 31.700 0.313 0.000 0.806 60 D N 3.321 123.797 120.400 0.127 0.000 2.269 60 D HA -0.149 4.491 4.640 -0.000 0.000 0.208 60 D C 1.065 177.415 176.300 0.082 0.000 0.963 60 D CA 0.840 54.895 54.000 0.093 0.000 0.864 60 D CB -0.102 40.729 40.800 0.051 0.000 0.936 60 D HN 0.364 nan 8.370 nan 0.000 0.505 61 R N -0.272 120.269 120.500 0.068 0.000 2.170 61 R HA -0.067 4.273 4.340 -0.000 0.000 0.242 61 R C 0.395 176.602 176.300 -0.156 0.000 1.145 61 R CA 0.494 56.554 56.100 -0.066 0.000 0.984 61 R CB -0.581 29.634 30.300 -0.142 0.000 0.869 61 R HN 0.170 nan 8.270 nan 0.000 0.455 62 F N 1.916 121.856 119.950 -0.016 0.000 2.444 62 F HA 0.083 4.610 4.527 -0.000 0.000 0.360 62 F C 0.786 176.556 175.800 -0.050 0.000 1.106 62 F CA -0.142 57.835 58.000 -0.037 0.000 1.170 62 F CB 1.097 40.097 39.000 -0.001 0.000 1.113 62 F HN -0.111 nan 8.300 nan 0.000 0.521 63 T N 0.844 115.414 114.554 0.028 0.000 2.770 63 T HA 0.728 5.078 4.350 -0.000 0.000 0.283 63 T C -0.026 174.655 174.700 -0.033 0.000 0.988 63 T CA -0.834 61.265 62.100 -0.002 0.000 0.957 63 T CB 1.268 70.111 68.868 -0.042 0.000 0.930 63 T HN 0.737 nan 8.240 nan 0.000 0.443 64 G N 1.848 110.649 108.800 0.001 0.000 2.388 64 G HA2 0.659 4.619 3.960 -0.000 0.000 0.330 64 G HA3 0.659 4.619 3.960 -0.000 0.000 0.330 64 G C -0.467 174.470 174.900 0.062 0.000 1.142 64 G CA -0.521 44.583 45.100 0.006 0.000 0.908 64 G HN 1.319 nan 8.290 nan 0.000 0.473 65 S N 0.028 115.803 115.700 0.125 0.000 2.757 65 S HA 0.953 5.423 4.470 -0.000 0.000 0.285 65 S C -0.006 174.754 174.600 0.266 0.000 1.196 65 S CA 0.089 58.376 58.200 0.145 0.000 0.856 65 S CB 1.454 64.689 63.200 0.059 0.000 1.212 65 S HN 2.544 nan 8.310 nan 0.000 0.516 66 G N -0.312 108.579 108.800 0.152 0.000 2.353 66 G HA2 0.462 4.422 3.960 -0.000 0.000 0.615 66 G HA3 0.462 4.422 3.960 -0.000 0.000 0.615 66 G C -0.568 174.247 174.900 -0.142 0.000 1.280 66 G CA 0.240 45.340 45.100 0.000 0.000 1.000 66 G HN 2.119 nan 8.290 nan 0.000 0.516 67 S N -1.772 113.549 115.700 -0.632 0.000 2.614 67 S HA 0.684 5.154 4.470 -0.000 0.000 0.280 67 S C 1.124 175.413 174.600 -0.519 0.000 1.111 67 S CA 1.231 59.194 58.200 -0.394 0.000 0.847 67 S CB 0.790 63.905 63.200 -0.141 0.000 1.079 67 S HN 3.052 nan 8.310 nan 0.000 0.452 68 G N 2.614 111.308 108.800 -0.178 0.000 3.581 68 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.336 68 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.336 68 G C 0.900 175.781 174.900 -0.033 0.000 1.259 68 G CA 1.829 46.885 45.100 -0.073 0.000 1.001 68 G HN 2.075 nan 8.290 nan 0.000 0.662 69 T N -2.233 112.235 114.554 -0.142 0.000 3.016 69 T HA 0.461 4.811 4.350 -0.000 0.000 0.271 69 T C 0.100 174.734 174.700 -0.111 0.000 0.968 69 T CA 1.061 63.159 62.100 -0.002 0.000 0.891 69 T CB 0.884 69.770 68.868 0.030 0.000 1.149 69 T HN 0.671 nan 8.240 nan 0.000 0.524 70 D N 0.405 120.552 120.400 -0.421 0.000 2.344 70 D HA 0.560 5.200 4.640 -0.000 0.000 0.239 70 D C -1.333 174.585 176.300 -0.636 0.000 1.064 70 D CA -0.618 53.191 54.000 -0.318 0.000 0.829 70 D CB 0.756 41.447 40.800 -0.181 0.000 1.129 70 D HN 0.130 nan 8.370 nan 0.000 0.506 71 F N 1.489 121.523 119.950 0.140 0.000 2.563 71 F HA 0.545 5.072 4.527 -0.000 0.000 0.316 71 F C 0.176 176.163 175.800 0.311 0.000 1.076 71 F CA -0.755 57.382 58.000 0.229 0.000 0.921 71 F CB 2.705 41.870 39.000 0.276 0.000 1.209 71 F HN 0.056 nan 8.300 nan 0.000 0.462 72 T N 3.376 118.179 114.554 0.416 0.000 2.881 72 T HA 0.534 4.884 4.350 -0.000 0.000 0.290 72 T C -1.704 172.975 174.700 -0.036 0.000 1.000 72 T CA -0.458 61.755 62.100 0.187 0.000 0.978 72 T CB 1.645 70.549 68.868 0.060 0.000 0.997 72 T HN 0.415 nan 8.240 nan 0.000 0.443 73 L N 3.770 124.729 121.223 -0.441 0.000 2.305 73 L HA 0.666 5.006 4.340 -0.000 0.000 0.284 73 L C -0.711 175.883 176.870 -0.460 0.000 1.013 73 L CA -0.176 54.198 54.840 -0.777 0.000 0.819 73 L CB 0.714 41.654 42.059 -1.865 0.000 1.227 73 L HN 0.481 nan 8.230 nan 0.000 0.417 74 K N 5.591 125.810 120.400 -0.302 0.000 2.328 74 K HA 0.672 4.992 4.320 -0.000 0.000 0.246 74 K C -1.336 175.078 176.600 -0.310 0.000 0.955 74 K CA -0.770 55.361 56.287 -0.260 0.000 0.817 74 K CB 2.500 34.894 32.500 -0.176 0.000 1.208 74 K HN 0.540 nan 8.250 nan 0.000 0.432 75 I N 1.449 121.797 120.570 -0.369 0.000 2.466 75 I HA 0.058 4.228 4.170 -0.000 0.000 0.289 75 I C 1.125 177.044 176.117 -0.330 0.000 1.026 75 I CA -0.376 60.609 61.300 -0.526 0.000 1.078 75 I CB 2.093 39.697 38.000 -0.661 0.000 1.249 75 I HN 0.724 nan 8.210 nan 0.000 0.429 76 S N 5.173 120.702 115.700 -0.286 0.000 2.428 76 S HA 0.108 4.578 4.470 -0.000 0.000 0.230 76 S C 0.732 175.240 174.600 -0.154 0.000 1.014 76 S CA 0.342 58.436 58.200 -0.176 0.000 0.957 76 S CB -0.022 63.102 63.200 -0.127 0.000 0.784 76 S HN 0.692 nan 8.310 nan 0.000 0.499 77 R N 0.731 121.120 120.500 -0.184 0.000 2.605 77 R HA 0.503 4.843 4.340 -0.000 0.000 0.291 77 R C -1.801 174.414 176.300 -0.141 0.000 1.226 77 R CA -0.400 55.623 56.100 -0.127 0.000 0.981 77 R CB 1.795 32.045 30.300 -0.083 0.000 1.215 77 R HN 0.018 nan 8.270 nan 0.000 0.428 78 V N 2.904 122.748 119.914 -0.116 0.000 2.715 78 V HA 0.176 4.295 4.120 -0.000 0.000 0.299 78 V C 0.315 176.394 176.094 -0.025 0.000 1.054 78 V CA 0.323 62.574 62.300 -0.082 0.000 1.077 78 V CB 1.120 32.907 31.823 -0.061 0.000 0.972 78 V HN 0.735 nan 8.190 nan 0.000 0.484 79 E N 1.934 122.145 120.200 0.018 0.000 2.392 79 E HA 0.515 4.865 4.350 -0.000 0.000 0.279 79 E C 0.698 177.338 176.600 0.067 0.000 0.964 79 E CA -0.357 56.065 56.400 0.037 0.000 0.777 79 E CB 1.879 31.602 29.700 0.038 0.000 1.249 79 E HN 0.569 nan 8.360 nan 0.000 0.449 80 A N 1.647 124.499 122.820 0.052 0.000 1.935 80 A HA -0.339 3.981 4.320 -0.000 0.000 0.224 80 A C 1.466 179.097 177.584 0.079 0.000 1.324 80 A CA 2.465 54.536 52.037 0.056 0.000 0.686 80 A CB -0.792 18.232 19.000 0.039 0.000 0.837 80 A HN 0.659 nan 8.150 nan 0.000 0.481 81 E N 0.411 120.663 120.200 0.088 0.000 2.533 81 E HA -0.011 4.339 4.350 -0.000 0.000 0.203 81 E C 0.332 177.031 176.600 0.165 0.000 1.101 81 E CA 0.946 57.408 56.400 0.103 0.000 0.894 81 E CB -0.169 29.591 29.700 0.101 0.000 0.843 81 E HN 0.677 nan 8.360 nan 0.000 0.552 82 D N -0.769 119.750 120.400 0.197 0.000 2.469 82 D HA 0.043 4.683 4.640 -0.000 0.000 0.213 82 D C -0.032 176.456 176.300 0.312 0.000 1.135 82 D CA -0.148 54.050 54.000 0.330 0.000 0.834 82 D CB 0.586 41.566 40.800 0.299 0.000 1.009 82 D HN 0.081 nan 8.370 nan 0.000 0.507 83 L N 1.148 122.482 121.223 0.185 0.000 2.380 83 L HA 0.561 4.901 4.340 -0.000 0.000 0.273 83 L C 1.289 178.232 176.870 0.122 0.000 1.138 83 L CA 0.649 55.586 54.840 0.161 0.000 0.832 83 L CB 0.517 42.639 42.059 0.104 0.000 1.124 83 L HN 0.141 nan 8.230 nan 0.000 0.454 84 G N 3.816 112.695 108.800 0.132 0.000 2.356 84 G HA2 0.178 4.138 3.960 -0.000 0.000 0.266 84 G HA3 0.178 4.138 3.960 -0.000 0.000 0.266 84 G C -1.453 173.474 174.900 0.045 0.000 1.312 84 G CA -0.838 44.288 45.100 0.043 0.000 0.922 84 G HN 0.324 nan 8.290 nan 0.000 0.480 85 I N 0.774 121.301 120.570 -0.072 0.000 2.378 85 I HA 0.448 4.618 4.170 -0.000 0.000 0.291 85 I C -1.028 174.939 176.117 -0.250 0.000 0.992 85 I CA -0.676 60.539 61.300 -0.143 0.000 1.154 85 I CB 1.660 39.500 38.000 -0.267 0.000 1.315 85 I HN 0.381 nan 8.210 nan 0.000 0.448 86 Y N 5.379 125.602 120.300 -0.128 0.000 2.342 86 Y HA 0.444 4.994 4.550 -0.000 0.000 0.334 86 Y C -0.574 175.317 175.900 -0.016 0.000 1.067 86 Y CA -0.253 57.886 58.100 0.064 0.000 1.128 86 Y CB 1.145 39.729 38.460 0.207 0.000 1.200 86 Y HN 0.342 nan 8.280 nan 0.000 0.464 87 Y N 1.155 121.666 120.300 0.351 0.000 2.429 87 Y HA 0.474 5.024 4.550 -0.000 0.000 0.342 87 Y C -0.374 175.628 175.900 0.170 0.000 1.004 87 Y CA -0.911 57.341 58.100 0.252 0.000 1.075 87 Y CB 1.715 40.282 38.460 0.177 0.000 1.214 87 Y HN 0.573 nan 8.280 nan 0.000 0.455 88 c N 4.563 123.251 118.600 0.147 0.000 2.281 88 c HA 0.819 5.389 4.570 -0.000 0.000 0.325 88 c C -0.782 173.192 174.090 -0.194 0.000 1.282 88 c CA -0.535 55.568 56.329 -0.377 0.000 1.640 88 c CB -0.438 41.741 42.510 -0.552 0.000 2.288 88 c HN 0.682 nan 8.230 nan 0.000 0.507 89 V N 7.595 127.283 119.914 -0.376 0.000 2.686 89 V HA 0.743 4.862 4.120 -0.000 0.000 0.306 89 V C -1.015 174.798 176.094 -0.467 0.000 1.065 89 V CA -0.148 61.806 62.300 -0.576 0.000 0.894 89 V CB 2.078 33.350 31.823 -0.918 0.000 1.004 89 V HN 1.027 nan 8.190 nan 0.000 0.424 90 Q N 4.897 124.449 119.800 -0.413 0.000 2.348 90 Q HA 0.841 5.181 4.340 -0.000 0.000 0.271 90 Q C -0.099 175.773 176.000 -0.213 0.000 1.067 90 Q CA -0.056 55.589 55.803 -0.264 0.000 0.839 90 Q CB 2.026 30.659 28.738 -0.175 0.000 1.354 90 Q HN 0.894 nan 8.270 nan 0.000 0.447 91 G N 0.233 108.968 108.800 -0.109 0.000 4.658 91 G HA2 0.227 4.187 3.960 -0.000 0.000 0.279 91 G HA3 0.227 4.187 3.960 -0.000 0.000 0.279 91 G C -0.183 174.630 174.900 -0.145 0.000 0.997 91 G CA -0.239 44.772 45.100 -0.148 0.000 0.765 91 G HN 0.519 nan 8.290 nan 0.000 0.442 92 S N 0.026 115.697 115.700 -0.049 0.000 2.524 92 S HA 0.244 4.713 4.470 -0.000 0.000 0.215 92 S C 0.282 174.724 174.600 -0.265 0.000 0.986 92 S CA -0.038 58.100 58.200 -0.104 0.000 0.911 92 S CB 0.245 63.417 63.200 -0.048 0.000 0.805 92 S HN 0.451 nan 8.310 nan 0.000 0.501 93 H N -0.335 118.736 119.070 0.002 0.000 2.600 93 H HA 0.388 4.944 4.556 -0.000 0.000 0.357 93 H C -1.495 173.846 175.328 0.023 0.000 1.106 93 H CA -0.818 55.247 56.048 0.028 0.000 1.193 93 H CB 1.339 31.110 29.762 0.014 0.000 1.594 93 H HN 0.154 nan 8.280 nan 0.000 0.526 94 F N 5.334 125.330 119.950 0.077 0.000 2.421 94 F HA 0.392 4.919 4.527 -0.000 0.000 0.337 94 F C -1.945 173.865 175.800 0.016 0.000 1.105 94 F CA -1.860 56.148 58.000 0.013 0.000 1.049 94 F CB 1.097 40.091 39.000 -0.010 0.000 1.139 94 F HN 0.338 nan 8.300 nan 0.000 0.479 95 P HA 0.329 nan 4.420 nan 0.000 0.284 95 P C -2.943 174.056 177.300 -0.502 0.000 1.258 95 P CA -1.654 60.782 63.100 -1.107 0.000 0.824 95 P CB 0.872 32.045 31.700 -0.879 0.000 1.038 96 P HA -0.008 nan 4.420 nan 0.000 0.266 96 P C -0.164 176.941 177.300 -0.325 0.000 1.193 96 P CA 0.603 63.495 63.100 -0.346 0.000 0.770 96 P CB 0.236 31.717 31.700 -0.365 0.000 0.836 97 T N -0.586 113.774 114.554 -0.324 0.000 2.901 97 T HA 0.720 5.070 4.350 -0.000 0.000 0.293 97 T C -0.615 173.859 174.700 -0.377 0.000 1.084 97 T CA -0.628 61.321 62.100 -0.251 0.000 1.008 97 T CB 0.992 69.797 68.868 -0.104 0.000 1.170 97 T HN 0.130 nan 8.240 nan 0.000 0.509 98 F N -0.274 119.626 119.950 -0.084 0.000 2.541 98 F HA 0.760 5.287 4.527 -0.000 0.000 0.331 98 F C 1.134 176.928 175.800 -0.009 0.000 1.057 98 F CA -0.608 57.355 58.000 -0.061 0.000 0.975 98 F CB 1.731 40.680 39.000 -0.085 0.000 1.246 98 F HN 1.013 nan 8.300 nan 0.000 0.484 99 G N -0.352 108.609 108.800 0.268 0.000 2.511 99 G HA2 0.481 4.441 3.960 -0.000 0.000 0.316 99 G HA3 0.481 4.441 3.960 -0.000 0.000 0.316 99 G C 0.431 175.502 174.900 0.285 0.000 1.210 99 G CA -0.303 44.911 45.100 0.189 0.000 0.969 99 G HN 0.852 nan 8.290 nan 0.000 0.492 100 A N -1.250 121.686 122.820 0.193 0.000 2.121 100 A HA 0.486 4.806 4.320 -0.000 0.000 0.218 100 A C 1.511 179.202 177.584 0.179 0.000 1.154 100 A CA 1.654 53.809 52.037 0.198 0.000 0.679 100 A CB -0.913 18.143 19.000 0.094 0.000 0.795 100 A HN 2.573 nan 8.150 nan 0.000 0.458 101 G N -2.689 106.139 108.800 0.047 0.000 2.712 101 G HA2 0.100 4.060 3.960 -0.000 0.000 0.686 101 G HA3 0.100 4.060 3.960 -0.000 0.000 0.686 101 G C -0.482 174.335 174.900 -0.139 0.000 1.181 101 G CA -0.358 44.517 45.100 -0.376 0.000 0.762 101 G HN 0.612 nan 8.290 nan 0.000 0.641 102 T N 2.116 116.650 114.554 -0.034 0.000 2.842 102 T HA 0.496 4.846 4.350 -0.000 0.000 0.308 102 T C 0.377 175.127 174.700 0.083 0.000 1.041 102 T CA -0.450 61.684 62.100 0.057 0.000 0.964 102 T CB 1.223 70.172 68.868 0.135 0.000 0.972 102 T HN 0.715 nan 8.240 nan 0.000 0.460 103 K N 4.496 124.920 120.400 0.040 0.000 2.201 103 K HA 0.444 4.764 4.320 -0.000 0.000 0.278 103 K C -0.551 176.118 176.600 0.115 0.000 1.027 103 K CA -0.664 55.672 56.287 0.081 0.000 0.909 103 K CB 0.517 33.041 32.500 0.040 0.000 1.062 103 K HN 0.512 nan 8.250 nan 0.000 0.465 104 L N 5.111 126.434 121.223 0.167 0.000 2.265 104 L HA 0.305 4.645 4.340 -0.000 0.000 0.288 104 L C 0.103 177.060 176.870 0.145 0.000 1.058 104 L CA -0.573 54.351 54.840 0.141 0.000 0.809 104 L CB 0.915 43.069 42.059 0.159 0.000 1.179 104 L HN 0.768 nan 8.230 nan 0.000 0.429 105 E N 2.840 123.130 120.200 0.151 0.000 2.263 105 E HA 0.569 4.919 4.350 -0.000 0.000 0.264 105 E C -1.141 175.556 176.600 0.162 0.000 0.923 105 E CA -1.103 55.413 56.400 0.194 0.000 0.802 105 E CB 1.834 31.723 29.700 0.315 0.000 1.228 105 E HN 0.176 nan 8.360 nan 0.000 0.417 106 L N 2.250 123.553 121.223 0.134 0.000 2.416 106 L HA 0.222 4.562 4.340 -0.000 0.000 0.272 106 L C 0.187 177.120 176.870 0.106 0.000 1.161 106 L CA 0.089 54.978 54.840 0.081 0.000 0.845 106 L CB 0.364 42.437 42.059 0.023 0.000 1.119 106 L HN 0.595 nan 8.230 nan 0.000 0.464 107 K N 4.740 125.182 120.400 0.070 0.000 2.237 107 K HA 0.634 4.954 4.320 -0.000 0.000 0.270 107 K C -0.367 176.184 176.600 -0.081 0.000 1.015 107 K CA -0.087 56.242 56.287 0.068 0.000 0.949 107 K CB 0.642 33.178 32.500 0.061 0.000 0.976 107 K HN 0.719 nan 8.250 nan 0.000 0.472 108 R N 1.080 121.452 120.500 -0.213 0.000 2.780 108 R HA 0.631 4.971 4.340 -0.000 0.000 0.280 108 R C -1.357 174.756 176.300 -0.311 0.000 1.016 108 R CA -0.856 55.044 56.100 -0.332 0.000 0.854 108 R CB 0.134 30.152 30.300 -0.471 0.000 1.293 108 R HN 0.540 nan 8.270 nan 0.000 0.483 109 A N 1.187 123.898 122.820 -0.182 0.000 2.466 109 A HA 0.262 4.582 4.320 -0.000 0.000 0.238 109 A C -0.488 177.106 177.584 0.017 0.000 1.074 109 A CA 0.049 52.063 52.037 -0.039 0.000 0.774 109 A CB -0.148 18.843 19.000 -0.015 0.000 1.015 109 A HN 0.665 nan 8.150 nan 0.000 0.498 110 D N -0.239 120.286 120.400 0.209 0.000 2.346 110 D HA 0.543 5.183 4.640 -0.000 0.000 0.249 110 D C 0.061 176.535 176.300 0.290 0.000 1.308 110 D CA 1.312 55.556 54.000 0.406 0.000 0.987 110 D CB 0.473 41.469 40.800 0.326 0.000 1.114 110 D HN 0.926 nan 8.370 nan 0.000 0.529 111 A N -0.402 122.631 122.820 0.355 0.000 2.508 111 A HA 0.594 4.914 4.320 -0.000 0.000 0.297 111 A C -0.567 177.151 177.584 0.224 0.000 1.036 111 A CA -0.478 51.703 52.037 0.240 0.000 0.957 111 A CB 0.413 19.534 19.000 0.202 0.000 1.428 111 A HN 0.581 nan 8.150 nan 0.000 0.393 112 A N 4.362 127.282 122.820 0.166 0.000 2.466 112 A HA 0.657 4.977 4.320 -0.000 0.000 0.238 112 A C -1.819 175.816 177.584 0.084 0.000 1.074 112 A CA -0.540 51.563 52.037 0.109 0.000 0.774 112 A CB -0.362 18.700 19.000 0.103 0.000 1.015 112 A HN 0.623 nan 8.150 nan 0.000 0.498 113 P HA 0.306 nan 4.420 nan 0.000 0.278 113 P C -0.658 176.709 177.300 0.111 0.000 1.266 113 P CA -0.201 62.995 63.100 0.160 0.000 0.807 113 P CB 0.902 32.704 31.700 0.171 0.000 1.094 114 T N 0.541 115.174 114.554 0.131 0.000 2.893 114 T HA 0.306 4.656 4.350 -0.000 0.000 0.324 114 T C -0.002 174.770 174.700 0.119 0.000 1.082 114 T CA -0.340 61.818 62.100 0.096 0.000 0.983 114 T CB 0.139 69.054 68.868 0.078 0.000 1.005 114 T HN 0.064 nan 8.240 nan 0.000 0.475 115 V N 3.496 123.463 119.914 0.088 0.000 2.546 115 V HA 0.591 4.711 4.120 -0.000 0.000 0.284 115 V C 0.201 176.341 176.094 0.076 0.000 1.050 115 V CA -0.374 61.979 62.300 0.088 0.000 0.981 115 V CB 1.563 33.401 31.823 0.025 0.000 0.990 115 V HN 0.922 nan 8.190 nan 0.000 0.474 116 S N 4.869 120.642 115.700 0.122 0.000 2.548 116 S HA 0.690 5.160 4.470 -0.000 0.000 0.276 116 S C -0.712 173.863 174.600 -0.041 0.000 1.129 116 S CA -0.438 57.777 58.200 0.024 0.000 0.931 116 S CB 1.987 65.299 63.200 0.187 0.000 1.068 116 S HN 0.689 nan 8.310 nan 0.000 0.480 117 I N 2.147 122.537 120.570 -0.301 0.000 2.646 117 I HA 0.745 4.915 4.170 -0.000 0.000 0.299 117 I C -2.011 173.781 176.117 -0.543 0.000 1.036 117 I CA -1.150 60.060 61.300 -0.150 0.000 1.074 117 I CB 1.266 39.339 38.000 0.121 0.000 1.258 117 I HN 0.603 nan 8.210 nan 0.000 0.430 118 F N 5.848 125.808 119.950 0.017 0.000 2.547 118 F HA 0.584 5.111 4.527 -0.000 0.000 0.316 118 F C -2.407 173.239 175.800 -0.257 0.000 1.121 118 F CA -2.207 55.711 58.000 -0.137 0.000 0.911 118 F CB 1.419 40.376 39.000 -0.072 0.000 1.179 118 F HN 0.228 nan 8.300 nan 0.000 0.443 119 P HA 0.253 nan 4.420 nan 0.000 0.274 119 P C -2.591 174.585 177.300 -0.208 0.000 1.256 119 P CA -1.196 61.616 63.100 -0.480 0.000 0.795 119 P CB 0.169 31.450 31.700 -0.698 0.000 1.038 120 P HA 0.043 nan 4.420 nan 0.000 0.269 120 P C -0.138 177.058 177.300 -0.174 0.000 1.215 120 P CA 0.080 63.008 63.100 -0.287 0.000 0.780 120 P CB 0.187 31.577 31.700 -0.516 0.000 0.898 121 S N 0.320 115.943 115.700 -0.129 0.000 2.614 121 S HA 0.120 4.590 4.470 -0.000 0.000 0.265 121 S C 1.356 175.914 174.600 -0.070 0.000 1.303 121 S CA 0.189 58.341 58.200 -0.081 0.000 1.000 121 S CB 0.361 63.520 63.200 -0.068 0.000 0.935 121 S HN 0.467 nan 8.310 nan 0.000 0.551 122 S N 0.682 116.358 115.700 -0.040 0.000 2.387 122 S HA -0.119 4.350 4.470 -0.000 0.000 0.226 122 S C 1.429 176.012 174.600 -0.029 0.000 1.026 122 S CA 0.889 59.075 58.200 -0.024 0.000 0.972 122 S CB -0.855 62.340 63.200 -0.008 0.000 0.814 122 S HN 0.835 nan 8.310 nan 0.000 0.477 123 E N 1.251 121.431 120.200 -0.033 0.000 2.160 123 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 123 E C 2.283 178.858 176.600 -0.041 0.000 0.991 123 E CA 1.267 57.648 56.400 -0.032 0.000 0.810 123 E CB -0.187 29.494 29.700 -0.032 0.000 0.742 123 E HN 0.729 nan 8.360 nan 0.000 0.466 124 Q N 0.776 120.541 119.800 -0.058 0.000 2.062 124 Q HA -0.080 4.260 4.340 -0.000 0.000 0.196 124 Q C 2.164 178.124 176.000 -0.065 0.000 0.967 124 Q CA 0.560 56.321 55.803 -0.070 0.000 0.832 124 Q CB 0.059 28.738 28.738 -0.100 0.000 0.899 124 Q HN 0.262 nan 8.270 nan 0.000 0.442 125 L N 0.877 122.058 121.223 -0.070 0.000 2.556 125 L HA -0.177 4.163 4.340 -0.000 0.000 0.230 125 L C 2.094 178.952 176.870 -0.021 0.000 1.163 125 L CA 0.853 55.664 54.840 -0.047 0.000 0.819 125 L CB -0.586 41.457 42.059 -0.027 0.000 0.939 125 L HN 0.292 nan 8.230 nan 0.000 0.452 126 T N -0.648 113.892 114.554 -0.024 0.000 2.639 126 T HA -0.148 4.202 4.350 -0.000 0.000 0.261 126 T C 1.866 176.558 174.700 -0.014 0.000 1.053 126 T CA 1.692 63.784 62.100 -0.014 0.000 1.158 126 T CB -0.237 68.622 68.868 -0.016 0.000 0.863 126 T HN 0.546 nan 8.240 nan 0.000 0.413 127 S N 0.904 116.590 115.700 -0.022 0.000 2.805 127 S HA 0.259 4.729 4.470 -0.000 0.000 0.230 127 S C 1.626 176.215 174.600 -0.019 0.000 0.968 127 S CA 0.505 58.693 58.200 -0.020 0.000 0.976 127 S CB -1.006 62.178 63.200 -0.026 0.000 0.787 127 S HN 0.836 nan 8.310 nan 0.000 0.533 128 G N -0.275 108.516 108.800 -0.015 0.000 2.179 128 G HA2 -0.088 3.871 3.960 -0.000 0.000 0.257 128 G HA3 -0.088 3.871 3.960 -0.000 0.000 0.257 128 G C 0.280 175.168 174.900 -0.019 0.000 1.010 128 G CA -0.085 45.011 45.100 -0.008 0.000 0.736 128 G HN 1.191 nan 8.290 nan 0.000 0.513 129 G N -1.334 107.439 108.800 -0.045 0.000 2.473 129 G HA2 0.953 4.913 3.960 -0.000 0.000 0.321 129 G HA3 0.953 4.913 3.960 -0.000 0.000 0.321 129 G C -0.436 174.387 174.900 -0.128 0.000 1.200 129 G CA -0.114 44.944 45.100 -0.070 0.000 0.963 129 G HN 1.666 nan 8.290 nan 0.000 0.483 130 A N 0.381 123.098 122.820 -0.173 0.000 2.437 130 A HA 0.778 5.098 4.320 -0.000 0.000 0.293 130 A C -0.551 176.846 177.584 -0.310 0.000 1.038 130 A CA -0.505 51.331 52.037 -0.334 0.000 0.708 130 A CB 1.605 20.299 19.000 -0.511 0.000 1.251 130 A HN 0.902 nan 8.150 nan 0.000 0.409 131 S N 0.790 116.297 115.700 -0.321 0.000 2.594 131 S HA 0.558 5.028 4.470 -0.000 0.000 0.296 131 S C -0.680 173.761 174.600 -0.265 0.000 1.124 131 S CA -0.497 57.542 58.200 -0.268 0.000 1.011 131 S CB 1.678 64.761 63.200 -0.193 0.000 1.016 131 S HN 0.781 nan 8.310 nan 0.000 0.485 132 V N 3.686 123.431 119.914 -0.283 0.000 2.333 132 V HA 0.393 4.513 4.120 -0.000 0.000 0.274 132 V C -0.106 175.985 176.094 -0.006 0.000 1.028 132 V CA -0.636 61.590 62.300 -0.123 0.000 0.851 132 V CB 1.090 32.843 31.823 -0.117 0.000 1.000 132 V HN 0.665 nan 8.190 nan 0.000 0.456 133 V N 4.458 124.429 119.914 0.094 0.000 2.439 133 V HA 0.402 4.521 4.120 -0.000 0.000 0.282 133 V C 0.058 176.254 176.094 0.170 0.000 1.039 133 V CA -0.302 62.020 62.300 0.036 0.000 0.913 133 V CB 1.613 33.309 31.823 -0.212 0.000 0.983 133 V HN 1.008 nan 8.190 nan 0.000 0.460 134 c N 6.368 125.003 118.600 0.057 0.000 2.498 134 c HA 0.782 5.352 4.570 -0.000 0.000 0.316 134 c C -0.889 173.084 174.090 -0.195 0.000 1.209 134 c CA -0.697 55.636 56.329 0.006 0.000 1.518 134 c CB 0.411 42.896 42.510 -0.041 0.000 2.147 134 c HN 0.692 nan 8.230 nan 0.000 0.483 135 F N 4.945 125.015 119.950 0.200 0.000 2.522 135 F HA 0.793 5.320 4.527 -0.000 0.000 0.324 135 F C -0.264 175.607 175.800 0.118 0.000 1.077 135 F CA -0.975 57.116 58.000 0.152 0.000 0.944 135 F CB 1.665 40.777 39.000 0.187 0.000 1.175 135 F HN 0.232 nan 8.300 nan 0.000 0.468 136 L N 4.246 125.681 121.223 0.354 0.000 2.529 136 L HA 0.389 4.729 4.340 -0.000 0.000 0.260 136 L C -0.829 176.267 176.870 0.378 0.000 0.997 136 L CA -0.524 54.511 54.840 0.326 0.000 0.885 136 L CB 0.828 43.062 42.059 0.292 0.000 1.185 136 L HN 0.455 nan 8.230 nan 0.000 0.442 137 N N 1.430 120.273 118.700 0.238 0.000 2.443 137 N HA 0.355 5.095 4.740 -0.000 0.000 0.293 137 N C 0.153 175.659 175.510 -0.007 0.000 1.159 137 N CA -0.771 52.321 53.050 0.070 0.000 0.904 137 N CB 1.096 39.593 38.487 0.016 0.000 1.214 137 N HN 0.397 nan 8.380 nan 0.000 0.513 138 N N -0.684 117.920 118.700 -0.158 0.000 2.686 138 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 138 N C -0.547 174.928 175.510 -0.058 0.000 1.082 138 N CA 0.722 53.687 53.050 -0.142 0.000 0.725 138 N CB -1.531 36.922 38.487 -0.057 0.000 1.009 138 N HN 0.466 nan 8.380 nan 0.000 0.545 139 F N -1.498 118.506 119.950 0.090 0.000 2.348 139 F HA 0.755 5.282 4.527 -0.000 0.000 0.308 139 F C 0.285 176.221 175.800 0.226 0.000 1.175 139 F CA -1.431 56.587 58.000 0.030 0.000 1.080 139 F CB 0.520 39.393 39.000 -0.211 0.000 1.341 139 F HN 0.040 nan 8.300 nan 0.000 0.518 140 Y N 0.271 120.865 120.300 0.491 0.000 2.522 140 Y HA 0.360 4.910 4.550 -0.000 0.000 0.326 140 Y C -3.104 173.135 175.900 0.565 0.000 1.198 140 Y CA -2.182 56.230 58.100 0.520 0.000 1.112 140 Y CB 1.651 40.298 38.460 0.313 0.000 1.342 140 Y HN 0.546 nan 8.280 nan 0.000 0.460 141 P HA 0.150 nan 4.420 nan 0.000 0.276 141 P C -0.018 177.226 177.300 -0.093 0.000 1.261 141 P CA -0.163 62.398 63.100 -0.897 0.000 0.800 141 P CB 1.628 32.838 31.700 -0.817 0.000 1.066 142 K N 0.519 120.718 120.400 -0.335 0.000 2.097 142 K HA -0.233 4.087 4.320 -0.000 0.000 0.214 142 K C 0.829 177.379 176.600 -0.083 0.000 1.052 142 K CA 1.605 57.677 56.287 -0.359 0.000 0.932 142 K CB -0.643 31.303 32.500 -0.923 0.000 0.716 142 K HN 0.482 nan 8.250 nan 0.000 0.455 143 D N 1.031 121.338 120.400 -0.156 0.000 2.581 143 D HA -0.066 4.574 4.640 -0.000 0.000 0.238 143 D C -0.465 175.787 176.300 -0.081 0.000 1.145 143 D CA 0.861 54.782 54.000 -0.130 0.000 0.866 143 D CB 0.151 40.857 40.800 -0.157 0.000 1.151 143 D HN 0.332 nan 8.370 nan 0.000 0.500 144 I N 2.834 123.355 120.570 -0.081 0.000 2.908 144 I HA 0.253 4.423 4.170 -0.000 0.000 0.300 144 I C -1.652 174.438 176.117 -0.045 0.000 1.385 144 I CA -0.916 60.332 61.300 -0.087 0.000 1.004 144 I CB 2.111 39.933 38.000 -0.296 0.000 1.309 144 I HN 0.347 nan 8.210 nan 0.000 0.449 145 N N 5.397 124.069 118.700 -0.047 0.000 2.573 145 N HA 0.530 5.270 4.740 -0.000 0.000 0.262 145 N C -1.866 173.625 175.510 -0.032 0.000 1.029 145 N CA -0.462 52.575 53.050 -0.021 0.000 0.882 145 N CB 1.513 39.983 38.487 -0.028 0.000 1.204 145 N HN 0.281 nan 8.380 nan 0.000 0.519 146 V N 3.417 123.325 119.914 -0.010 0.000 2.394 146 V HA 0.407 4.527 4.120 -0.000 0.000 0.282 146 V C -0.075 175.982 176.094 -0.062 0.000 1.031 146 V CA -0.357 61.905 62.300 -0.064 0.000 0.881 146 V CB 1.247 33.037 31.823 -0.056 0.000 0.982 146 V HN 0.581 nan 8.190 nan 0.000 0.451 147 K N 3.289 123.611 120.400 -0.129 0.000 2.385 147 K HA 0.526 4.846 4.320 -0.000 0.000 0.248 147 K C -1.641 174.861 176.600 -0.164 0.000 0.955 147 K CA -0.583 55.663 56.287 -0.069 0.000 0.816 147 K CB 2.573 35.059 32.500 -0.024 0.000 1.250 147 K HN 0.566 nan 8.250 nan 0.000 0.434 148 W N 2.150 123.455 121.300 0.009 0.000 2.475 148 W HA 0.371 5.030 4.660 -0.000 0.000 0.317 148 W C -0.273 176.232 176.519 -0.024 0.000 1.046 148 W CA -0.483 56.867 57.345 0.008 0.000 1.215 148 W CB 1.424 30.898 29.460 0.023 0.000 1.335 148 W HN 0.179 nan 8.180 nan 0.000 0.471 149 K N 4.440 124.967 120.400 0.212 0.000 2.316 149 K HA 0.663 4.983 4.320 -0.000 0.000 0.251 149 K C -0.904 175.677 176.600 -0.032 0.000 0.934 149 K CA -0.936 55.385 56.287 0.057 0.000 0.802 149 K CB 2.338 34.834 32.500 -0.007 0.000 1.171 149 K HN 0.351 nan 8.250 nan 0.000 0.426 150 I N 2.509 122.971 120.570 -0.181 0.000 2.448 150 I HA 0.111 4.281 4.170 -0.000 0.000 0.281 150 I C -0.724 175.178 176.117 -0.360 0.000 1.027 150 I CA -0.558 60.467 61.300 -0.458 0.000 1.111 150 I CB 1.448 39.025 38.000 -0.704 0.000 1.236 150 I HN 0.649 nan 8.210 nan 0.000 0.452 151 D N 5.288 125.502 120.400 -0.310 0.000 2.689 151 D HA -0.155 4.485 4.640 -0.000 0.000 0.237 151 D C 0.662 176.897 176.300 -0.109 0.000 1.148 151 D CA 1.794 55.693 54.000 -0.168 0.000 0.656 151 D CB -0.678 40.069 40.800 -0.088 0.000 1.050 151 D HN 1.115 nan 8.370 nan 0.000 0.426 152 G N -0.370 108.367 108.800 -0.105 0.000 2.760 152 G HA2 0.209 4.169 3.960 -0.000 0.000 0.246 152 G HA3 0.209 4.169 3.960 -0.000 0.000 0.246 152 G C 0.343 175.206 174.900 -0.061 0.000 1.359 152 G CA 0.910 45.971 45.100 -0.066 0.000 0.861 152 G HN 1.772 nan 8.290 nan 0.000 0.541 153 S N -1.673 114.005 115.700 -0.037 0.000 3.521 153 S HA -0.112 4.358 4.470 -0.000 0.000 0.631 153 S C 0.105 174.696 174.600 -0.015 0.000 2.557 153 S CA 2.365 60.550 58.200 -0.024 0.000 3.244 153 S CB -1.050 62.135 63.200 -0.026 0.000 0.300 153 S HN 2.504 nan 8.310 nan 0.000 1.439 154 E N 0.612 120.809 120.200 -0.004 0.000 2.446 154 E HA 0.778 5.128 4.350 -0.000 0.000 0.269 154 E C -1.106 175.513 176.600 0.031 0.000 0.977 154 E CA -0.866 55.550 56.400 0.025 0.000 0.854 154 E CB 1.633 31.352 29.700 0.033 0.000 1.545 154 E HN 0.915 nan 8.360 nan 0.000 0.448 155 R N 1.012 121.558 120.500 0.076 0.000 2.764 155 R HA 0.116 4.456 4.340 -0.000 0.000 0.250 155 R C -1.984 174.379 176.300 0.104 0.000 1.122 155 R CA -0.274 55.865 56.100 0.065 0.000 1.022 155 R CB 0.755 31.075 30.300 0.032 0.000 1.266 155 R HN 0.359 nan 8.270 nan 0.000 0.454 156 Q N 2.188 122.026 119.800 0.064 0.000 2.409 156 Q HA 0.344 4.684 4.340 -0.000 0.000 0.345 156 Q C -1.178 174.840 176.000 0.030 0.000 0.847 156 Q CA -0.632 55.212 55.803 0.069 0.000 1.092 156 Q CB 0.450 29.238 28.738 0.084 0.000 1.377 156 Q HN 0.565 nan 8.270 nan 0.000 0.399 157 N N 0.143 118.841 118.700 -0.003 0.000 2.321 157 N HA 0.560 5.300 4.740 -0.000 0.000 0.299 157 N C 0.590 176.071 175.510 -0.049 0.000 1.048 157 N CA 0.334 53.377 53.050 -0.012 0.000 0.836 157 N CB 1.649 40.134 38.487 -0.004 0.000 1.269 157 N HN 0.345 nan 8.380 nan 0.000 0.486 158 G N -0.302 108.473 108.800 -0.042 0.000 2.180 158 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.263 158 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.263 158 G C -0.132 174.702 174.900 -0.110 0.000 0.989 158 G CA 0.475 45.533 45.100 -0.069 0.000 0.692 158 G HN 0.450 nan 8.290 nan 0.000 0.526 159 V N 0.781 120.643 119.914 -0.087 0.000 2.546 159 V HA 0.710 4.830 4.120 -0.000 0.000 0.284 159 V C 0.647 176.735 176.094 -0.010 0.000 1.050 159 V CA -0.116 62.133 62.300 -0.086 0.000 0.981 159 V CB 1.575 33.401 31.823 0.006 0.000 0.990 159 V HN 0.328 nan 8.190 nan 0.000 0.474 160 L N 5.002 126.222 121.223 -0.005 0.000 2.472 160 L HA 0.627 4.966 4.340 -0.000 0.000 0.260 160 L C -0.819 176.030 176.870 -0.036 0.000 0.963 160 L CA -0.685 54.153 54.840 -0.004 0.000 0.829 160 L CB 2.603 44.644 42.059 -0.029 0.000 1.348 160 L HN 0.551 nan 8.230 nan 0.000 0.408 161 N N 0.691 119.317 118.700 -0.123 0.000 2.312 161 N HA 0.610 5.350 4.740 -0.000 0.000 0.296 161 N C -1.407 173.703 175.510 -0.667 0.000 1.193 161 N CA -0.579 52.219 53.050 -0.419 0.000 0.773 161 N CB 2.407 40.565 38.487 -0.548 0.000 1.435 161 N HN 0.434 nan 8.380 nan 0.000 0.484 162 S N 0.279 115.460 115.700 -0.865 0.000 2.572 162 S HA 0.560 5.030 4.470 -0.000 0.000 0.274 162 S C -1.890 172.376 174.600 -0.557 0.000 1.150 162 S CA -0.726 57.147 58.200 -0.545 0.000 0.944 162 S CB 0.643 63.742 63.200 -0.169 0.000 1.071 162 S HN 0.404 nan 8.310 nan 0.000 0.479 163 W N 3.755 125.132 121.300 0.127 0.000 2.529 163 W HA 0.333 4.993 4.660 -0.000 0.000 0.321 163 W C 0.567 177.164 176.519 0.130 0.000 1.047 163 W CA -0.802 56.633 57.345 0.150 0.000 1.216 163 W CB 1.476 31.031 29.460 0.159 0.000 1.357 163 W HN 0.749 nan 8.180 nan 0.000 0.489 164 T N -0.990 113.738 114.554 0.290 0.000 2.868 164 T HA 0.152 4.502 4.350 -0.000 0.000 0.292 164 T C 0.297 175.132 174.700 0.225 0.000 1.028 164 T CA -0.520 61.691 62.100 0.185 0.000 1.059 164 T CB 1.668 70.587 68.868 0.085 0.000 0.991 164 T HN 0.259 nan 8.240 nan 0.000 0.531 165 D N 0.550 121.035 120.400 0.142 0.000 2.393 165 D HA 0.045 4.685 4.640 -0.000 0.000 0.246 165 D C 0.415 176.704 176.300 -0.017 0.000 1.275 165 D CA -0.187 53.892 54.000 0.132 0.000 0.979 165 D CB 0.486 41.334 40.800 0.080 0.000 1.101 165 D HN 0.662 nan 8.370 nan 0.000 0.505 166 Q N 0.904 120.611 119.800 -0.156 0.000 2.300 166 Q HA -0.054 4.286 4.340 -0.000 0.000 0.280 166 Q C -0.387 175.439 176.000 -0.290 0.000 1.033 166 Q CA -0.199 55.258 55.803 -0.577 0.000 0.903 166 Q CB 0.643 29.073 28.738 -0.514 0.000 1.195 166 Q HN 0.247 nan 8.270 nan 0.000 0.386 167 D N 1.962 122.183 120.400 -0.298 0.000 2.450 167 D HA -0.037 4.603 4.640 -0.000 0.000 0.247 167 D C 0.285 176.509 176.300 -0.127 0.000 1.162 167 D CA 0.267 54.165 54.000 -0.169 0.000 0.879 167 D CB 1.016 41.724 40.800 -0.154 0.000 1.163 167 D HN 0.623 nan 8.370 nan 0.000 0.472 168 S N 3.653 119.303 115.700 -0.084 0.000 2.399 168 S HA -0.212 4.258 4.470 -0.000 0.000 0.231 168 S C 1.589 176.153 174.600 -0.059 0.000 1.022 168 S CA 1.006 59.170 58.200 -0.060 0.000 0.983 168 S CB 0.123 63.300 63.200 -0.039 0.000 0.803 168 S HN 0.482 nan 8.310 nan 0.000 0.480 169 K N 2.480 122.841 120.400 -0.065 0.000 1.995 169 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 169 K C 0.961 177.521 176.600 -0.068 0.000 1.041 169 K CA 1.762 58.014 56.287 -0.058 0.000 0.942 169 K CB -0.184 32.282 32.500 -0.055 0.000 0.731 169 K HN 0.400 nan 8.250 nan 0.000 0.439 170 D N -0.960 119.389 120.400 -0.084 0.000 2.593 170 D HA 0.121 4.761 4.640 -0.000 0.000 0.241 170 D C -0.725 175.500 176.300 -0.125 0.000 1.257 170 D CA -0.058 53.886 54.000 -0.092 0.000 0.828 170 D CB 0.103 40.856 40.800 -0.078 0.000 1.049 170 D HN 0.125 nan 8.370 nan 0.000 0.490 171 S N -0.314 115.301 115.700 -0.142 0.000 3.420 171 S HA -0.203 4.267 4.470 -0.000 0.000 0.367 171 S C 0.739 175.222 174.600 -0.195 0.000 1.063 171 S CA 1.287 59.380 58.200 -0.178 0.000 1.073 171 S CB -2.136 60.971 63.200 -0.155 0.000 0.905 171 S HN 0.847 nan 8.310 nan 0.000 0.485 172 T N -1.969 112.462 114.554 -0.206 0.000 2.893 172 T HA 0.742 5.092 4.350 -0.000 0.000 0.279 172 T C -0.478 173.982 174.700 -0.400 0.000 0.991 172 T CA -0.666 61.360 62.100 -0.124 0.000 0.950 172 T CB 0.943 69.757 68.868 -0.090 0.000 1.223 172 T HN 0.150 nan 8.240 nan 0.000 0.585 173 Y N -0.623 119.510 120.300 -0.279 0.000 2.442 173 Y HA 0.600 5.150 4.550 -0.000 0.000 0.344 173 Y C 0.156 175.499 175.900 -0.929 0.000 0.976 173 Y CA -0.797 57.033 58.100 -0.449 0.000 1.040 173 Y CB 2.704 40.991 38.460 -0.288 0.000 1.228 173 Y HN 0.744 nan 8.280 nan 0.000 0.451 174 S N 4.282 119.815 115.700 -0.278 0.000 2.607 174 S HA 0.763 5.233 4.470 -0.000 0.000 0.303 174 S C -1.027 173.633 174.600 0.100 0.000 1.086 174 S CA -0.879 57.212 58.200 -0.181 0.000 0.995 174 S CB 1.740 64.899 63.200 -0.068 0.000 1.084 174 S HN 0.694 nan 8.310 nan 0.000 0.507 175 M N 1.801 121.536 119.600 0.225 0.000 2.421 175 M HA 0.584 5.064 4.480 -0.000 0.000 0.287 175 M C -1.357 175.006 176.300 0.105 0.000 1.183 175 M CA -0.335 55.054 55.300 0.149 0.000 0.916 175 M CB 2.054 34.835 32.600 0.303 0.000 1.701 175 M HN 0.626 nan 8.290 nan 0.000 0.470 176 S N 1.789 117.444 115.700 -0.076 0.000 2.578 176 S HA 0.808 5.278 4.470 -0.000 0.000 0.301 176 S C -1.302 173.210 174.600 -0.147 0.000 1.091 176 S CA -0.398 57.775 58.200 -0.045 0.000 1.032 176 S CB 1.852 65.045 63.200 -0.013 0.000 1.064 176 S HN 0.766 nan 8.310 nan 0.000 0.508 177 S N 2.195 117.867 115.700 -0.046 0.000 2.706 177 S HA 0.536 5.006 4.470 -0.000 0.000 0.270 177 S C -1.308 173.440 174.600 0.247 0.000 1.163 177 S CA -0.525 57.746 58.200 0.119 0.000 1.042 177 S CB 0.894 64.227 63.200 0.222 0.000 1.079 177 S HN 0.776 nan 8.310 nan 0.000 0.474 178 T N 4.617 119.219 114.554 0.081 0.000 2.823 178 T HA 0.561 4.911 4.350 -0.000 0.000 0.279 178 T C -0.827 173.724 174.700 -0.248 0.000 0.998 178 T CA -0.501 61.565 62.100 -0.057 0.000 0.994 178 T CB 1.318 70.125 68.868 -0.102 0.000 0.960 178 T HN 0.515 nan 8.240 nan 0.000 0.448 179 L N 3.533 124.440 121.223 -0.526 0.000 2.295 179 L HA 0.487 4.827 4.340 -0.000 0.000 0.281 179 L C -0.373 176.264 176.870 -0.389 0.000 1.018 179 L CA -0.013 54.421 54.840 -0.676 0.000 0.841 179 L CB 0.895 42.186 42.059 -1.281 0.000 1.218 179 L HN 0.630 nan 8.230 nan 0.000 0.424 180 T N 6.417 120.821 114.554 -0.250 0.000 2.743 180 T HA 0.601 4.950 4.350 -0.000 0.000 0.292 180 T C 0.048 174.676 174.700 -0.121 0.000 0.972 180 T CA -0.269 61.726 62.100 -0.174 0.000 0.967 180 T CB 0.496 69.289 68.868 -0.125 0.000 0.926 180 T HN 0.418 nan 8.240 nan 0.000 0.459 181 L N 1.830 122.994 121.223 -0.099 0.000 2.267 181 L HA 0.721 5.061 4.340 -0.000 0.000 0.264 181 L C 0.935 177.802 176.870 -0.006 0.000 1.021 181 L CA -1.398 53.431 54.840 -0.019 0.000 0.861 181 L CB 1.197 43.295 42.059 0.066 0.000 1.443 181 L HN 0.550 nan 8.230 nan 0.000 0.475 182 T N -3.295 111.283 114.554 0.040 0.000 2.922 182 T HA 0.205 4.555 4.350 -0.000 0.000 0.285 182 T C 0.740 175.483 174.700 0.072 0.000 1.005 182 T CA -0.633 61.489 62.100 0.036 0.000 1.061 182 T CB 1.725 70.617 68.868 0.039 0.000 1.007 182 T HN 0.692 nan 8.240 nan 0.000 0.502 183 K N 1.208 121.639 120.400 0.051 0.000 2.059 183 K HA -0.236 4.084 4.320 -0.000 0.000 0.212 183 K C 1.446 178.131 176.600 0.142 0.000 1.050 183 K CA 2.455 58.793 56.287 0.085 0.000 0.927 183 K CB -0.290 32.240 32.500 0.049 0.000 0.714 183 K HN 0.727 nan 8.250 nan 0.000 0.447 184 D N 0.278 120.735 120.400 0.095 0.000 2.097 184 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 184 D C 1.944 178.306 176.300 0.102 0.000 0.984 184 D CA 0.740 54.788 54.000 0.081 0.000 0.826 184 D CB -0.258 40.570 40.800 0.046 0.000 0.973 184 D HN 0.274 nan 8.370 nan 0.000 0.460 185 E N 0.572 120.843 120.200 0.118 0.000 2.097 185 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 185 E C 2.033 178.792 176.600 0.265 0.000 1.000 185 E CA 0.784 57.277 56.400 0.155 0.000 0.804 185 E CB -0.389 29.394 29.700 0.138 0.000 0.740 185 E HN 0.407 nan 8.360 nan 0.000 0.454 186 Y N 1.308 121.688 120.300 0.133 0.000 2.200 186 Y HA -0.166 4.384 4.550 -0.000 0.000 0.290 186 Y C 2.224 178.260 175.900 0.227 0.000 1.137 186 Y CA 2.035 60.245 58.100 0.183 0.000 1.163 186 Y CB -0.200 38.279 38.460 0.033 0.000 0.988 186 Y HN -0.002 nan 8.280 nan 0.000 0.518 187 E N 0.287 120.534 120.200 0.078 0.000 2.153 187 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 187 E C 1.534 178.090 176.600 -0.073 0.000 0.988 187 E CA 0.898 57.275 56.400 -0.038 0.000 0.811 187 E CB -0.120 29.600 29.700 0.033 0.000 0.746 187 E HN 0.374 nan 8.360 nan 0.000 0.466 188 R N 0.260 120.716 120.500 -0.072 0.000 2.526 188 R HA 0.032 4.372 4.340 -0.000 0.000 0.223 188 R C -0.119 175.854 176.300 -0.546 0.000 1.250 188 R CA 0.299 56.253 56.100 -0.244 0.000 1.227 188 R CB -0.244 29.905 30.300 -0.251 0.000 1.109 188 R HN 0.182 nan 8.270 nan 0.000 0.499 189 H N -2.363 116.654 119.070 -0.088 0.000 2.990 189 H HA 0.165 4.721 4.556 -0.000 0.000 0.336 189 H C -0.114 175.114 175.328 -0.167 0.000 1.306 189 H CA -0.795 55.158 56.048 -0.158 0.000 1.118 189 H CB 1.770 31.387 29.762 -0.241 0.000 1.856 189 H HN -0.137 nan 8.280 nan 0.000 0.538 190 N N -0.929 117.728 118.700 -0.071 0.000 2.380 190 N HA -0.004 4.736 4.740 -0.000 0.000 0.227 190 N C -0.546 174.874 175.510 -0.149 0.000 1.139 190 N CA 0.286 53.291 53.050 -0.075 0.000 0.843 190 N CB 1.069 39.522 38.487 -0.056 0.000 1.327 190 N HN 0.284 nan 8.380 nan 0.000 0.470 191 S N -0.216 115.287 115.700 -0.329 0.000 2.478 191 S HA 0.510 4.980 4.470 -0.000 0.000 0.312 191 S C -1.780 172.411 174.600 -0.682 0.000 1.094 191 S CA -0.388 57.589 58.200 -0.373 0.000 1.081 191 S CB 0.156 63.219 63.200 -0.228 0.000 1.007 191 S HN 0.157 nan 8.310 nan 0.000 0.475 192 Y N 2.309 122.333 120.300 -0.460 0.000 2.331 192 Y HA 0.481 5.030 4.550 -0.000 0.000 0.334 192 Y C 0.579 176.408 175.900 -0.117 0.000 0.960 192 Y CA -0.590 57.340 58.100 -0.283 0.000 1.130 192 Y CB 2.277 40.518 38.460 -0.364 0.000 1.164 192 Y HN 0.495 nan 8.280 nan 0.000 0.458 193 T N 1.897 116.537 114.554 0.143 0.000 2.907 193 T HA 0.394 4.744 4.350 -0.000 0.000 0.292 193 T C -1.400 173.277 174.700 -0.038 0.000 1.043 193 T CA -0.636 61.503 62.100 0.065 0.000 1.003 193 T CB 1.622 70.478 68.868 -0.021 0.000 1.084 193 T HN 0.701 nan 8.240 nan 0.000 0.483 194 c N 3.079 121.533 118.600 -0.243 0.000 2.437 194 c HA 0.569 5.139 4.570 -0.000 0.000 0.307 194 c C -0.109 173.781 174.090 -0.334 0.000 1.093 194 c CA -0.526 55.437 56.329 -0.609 0.000 1.463 194 c CB -1.104 40.980 42.510 -0.710 0.000 1.926 194 c HN 1.002 nan 8.230 nan 0.000 0.420 195 E N 3.488 123.517 120.200 -0.285 0.000 2.191 195 E HA 0.734 5.084 4.350 -0.000 0.000 0.278 195 E C -0.640 175.863 176.600 -0.162 0.000 0.972 195 E CA -0.250 56.050 56.400 -0.166 0.000 0.804 195 E CB 1.573 31.208 29.700 -0.109 0.000 1.110 195 E HN 0.870 nan 8.360 nan 0.000 0.394 196 A N 3.297 126.049 122.820 -0.114 0.000 2.408 196 A HA 0.441 4.761 4.320 -0.000 0.000 0.295 196 A C -0.821 176.728 177.584 -0.058 0.000 1.040 196 A CA -0.688 51.290 52.037 -0.098 0.000 0.707 196 A CB 1.902 20.831 19.000 -0.118 0.000 1.235 196 A HN 0.540 nan 8.150 nan 0.000 0.418 197 T N 3.168 117.694 114.554 -0.047 0.000 2.744 197 T HA 0.499 4.849 4.350 -0.000 0.000 0.291 197 T C -0.417 174.281 174.700 -0.003 0.000 0.957 197 T CA 0.100 62.184 62.100 -0.027 0.000 1.002 197 T CB 0.102 68.947 68.868 -0.037 0.000 0.919 197 T HN 0.661 nan 8.240 nan 0.000 0.468 198 H N 2.075 121.084 119.070 -0.102 0.000 2.865 198 H HA 0.298 4.854 4.556 -0.000 0.000 0.372 198 H C 0.378 175.666 175.328 -0.065 0.000 1.173 198 H CA -0.881 55.097 56.048 -0.116 0.000 1.147 198 H CB 1.740 31.417 29.762 -0.142 0.000 1.805 198 H HN 0.612 nan 8.280 nan 0.000 0.553 199 K N 0.316 120.324 120.400 -0.655 0.000 2.668 199 K HA 0.007 4.327 4.320 -0.000 0.000 0.204 199 K C 0.412 176.928 176.600 -0.140 0.000 1.016 199 K CA 1.022 57.104 56.287 -0.342 0.000 1.131 199 K CB -0.133 32.150 32.500 -0.361 0.000 0.891 199 K HN 0.444 nan 8.250 nan 0.000 0.499 200 T N -3.860 110.708 114.554 0.022 0.000 3.040 200 T HA 0.110 4.460 4.350 -0.000 0.000 0.266 200 T C 0.148 174.900 174.700 0.087 0.000 1.005 200 T CA -0.540 61.636 62.100 0.127 0.000 0.906 200 T CB 0.589 69.626 68.868 0.282 0.000 1.082 200 T HN 0.085 nan 8.240 nan 0.000 0.531 201 S N 0.486 116.219 115.700 0.055 0.000 2.737 201 S HA 0.367 4.837 4.470 -0.000 0.000 0.269 201 S C 0.689 175.296 174.600 0.011 0.000 1.150 201 S CA -0.470 57.752 58.200 0.036 0.000 1.077 201 S CB 1.105 64.331 63.200 0.043 0.000 1.075 201 S HN 0.217 nan 8.310 nan 0.000 0.476 202 T N 2.711 117.268 114.554 0.005 0.000 3.077 202 T HA 0.009 4.359 4.350 -0.000 0.000 0.269 202 T C 0.709 175.407 174.700 -0.005 0.000 1.146 202 T CA 1.005 63.103 62.100 -0.004 0.000 1.091 202 T CB -0.297 68.570 68.868 -0.003 0.000 0.892 202 T HN 0.698 nan 8.240 nan 0.000 0.533 203 S N 1.587 117.287 115.700 0.000 0.000 2.536 203 S HA 0.516 4.986 4.470 -0.000 0.000 0.298 203 S C -3.085 171.513 174.600 -0.004 0.000 1.083 203 S CA -2.035 56.164 58.200 -0.003 0.000 0.995 203 S CB 1.916 65.117 63.200 0.000 0.000 1.058 203 S HN -0.028 nan 8.310 nan 0.000 0.488 204 P HA 0.155 nan 4.420 nan 0.000 0.265 204 P C -0.560 176.729 177.300 -0.018 0.000 1.222 204 P CA -0.045 63.044 63.100 -0.018 0.000 0.767 204 P CB 0.106 31.791 31.700 -0.025 0.000 0.801 205 I N 4.271 124.831 120.570 -0.017 0.000 2.581 205 I HA 0.052 4.222 4.170 -0.000 0.000 0.285 205 I C 0.436 176.531 176.117 -0.035 0.000 1.129 205 I CA -0.012 61.278 61.300 -0.016 0.000 1.397 205 I CB 0.344 38.337 38.000 -0.011 0.000 1.399 205 I HN 0.086 nan 8.210 nan 0.000 0.537 206 V N 7.240 127.137 119.914 -0.029 0.000 2.540 206 V HA 0.473 4.593 4.120 -0.000 0.000 0.302 206 V C -0.078 175.999 176.094 -0.027 0.000 1.035 206 V CA -0.851 61.425 62.300 -0.039 0.000 0.873 206 V CB 1.962 33.766 31.823 -0.033 0.000 0.992 206 V HN 0.529 nan 8.190 nan 0.000 0.428 207 K N 3.230 123.607 120.400 -0.038 0.000 2.545 207 K HA 0.660 4.980 4.320 -0.000 0.000 0.252 207 K C -0.598 176.011 176.600 0.016 0.000 0.948 207 K CA -0.158 56.122 56.287 -0.011 0.000 0.827 207 K CB 2.228 34.715 32.500 -0.021 0.000 1.128 207 K HN 0.942 nan 8.250 nan 0.000 0.429 208 S N 1.514 117.247 115.700 0.054 0.000 2.704 208 S HA 0.861 5.331 4.470 -0.000 0.000 0.296 208 S C -0.711 174.006 174.600 0.194 0.000 1.138 208 S CA -0.909 57.345 58.200 0.090 0.000 0.875 208 S CB 1.563 64.771 63.200 0.014 0.000 1.151 208 S HN 0.446 nan 8.310 nan 0.000 0.500 209 F N -0.293 119.720 119.950 0.104 0.000 2.622 209 F HA 0.594 5.121 4.527 -0.000 0.000 0.318 209 F C -1.490 174.403 175.800 0.155 0.000 1.135 209 F CA -0.947 57.115 58.000 0.104 0.000 1.015 209 F CB 1.231 40.290 39.000 0.097 0.000 1.275 209 F HN 0.664 nan 8.300 nan 0.000 0.457 210 N N 3.947 122.721 118.700 0.123 0.000 2.457 210 N HA 0.221 4.961 4.740 -0.000 0.000 0.250 210 N C -0.305 175.350 175.510 0.241 0.000 0.982 210 N CA -0.638 52.431 53.050 0.032 0.000 0.941 210 N CB 1.160 39.666 38.487 0.031 0.000 1.120 210 N HN 0.881 nan 8.380 nan 0.000 0.505 211 R N 3.103 123.772 120.500 0.282 0.000 5.010 211 R HA 0.090 4.430 4.340 -0.000 0.000 0.175 211 R C 0.413 176.831 176.300 0.196 0.000 2.216 211 R CA -0.493 55.846 56.100 0.397 0.000 1.778 211 R CB -1.323 29.235 30.300 0.430 0.000 1.310 211 R HN 0.470 nan 8.270 nan 0.000 0.814 212 N N 0.000 118.795 118.700 0.159 0.000 1.763 212 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 212 N CA 0.000 53.107 53.050 0.095 0.000 0.885 212 N CB 0.000 38.542 38.487 0.091 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667