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 3bxb_1_F DATA FIRST_RESID 4 DATA SEQUENCE LITENMHMKL YMEGTVNNHH FKCTSEGEGK PYEGTQTMRI KVVEGGPLPF DATA SEQUENCE AFDILATSFX XXSKTFINHT QGIPDFFKQS FPEGFTWERV TTYEDGGVLT DATA SEQUENCE ATQDTSLQDG CLIYNVKIRG VNFPSNGPVM QKKTLGWEAS TEMLYPADGG DATA SEQUENCE LEGRSDMALK LVGGGHLICN LKTTYRSKKP AKNLKMPGVY YVDRRLERIK DATA SEQUENCE EADKETYVEQ HEVAVARYCD LPSKL 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.839 176.870 -0.051 0.000 1.165 4 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 4 L CB 0.000 42.074 42.059 0.025 0.000 0.961 5 I N 3.255 123.810 120.570 -0.025 0.000 2.260 5 I HA 0.165 4.335 4.170 0.000 0.000 0.297 5 I C 0.979 177.144 176.117 0.079 0.000 1.143 5 I CA 0.353 61.610 61.300 -0.072 0.000 1.271 5 I CB -0.023 37.903 38.000 -0.124 0.000 1.461 5 I HN 0.293 nan 8.210 nan 0.000 0.530 6 T N 1.597 116.173 114.554 0.036 0.000 2.732 6 T HA 0.171 4.521 4.350 0.000 0.000 0.287 6 T C 1.082 175.878 174.700 0.160 0.000 0.993 6 T CA -0.320 61.839 62.100 0.099 0.000 0.966 6 T CB 1.367 70.261 68.868 0.043 0.000 1.047 6 T HN 0.424 nan 8.240 nan 0.000 0.527 7 E N 0.223 120.514 120.200 0.153 0.000 2.274 7 E HA 0.051 4.402 4.350 0.000 0.000 0.194 7 E C 0.002 176.670 176.600 0.113 0.000 0.996 7 E CA 0.585 57.095 56.400 0.184 0.000 0.840 7 E CB 0.086 29.850 29.700 0.106 0.000 0.772 7 E HN 0.539 nan 8.360 nan 0.000 0.491 8 N N 0.119 118.852 118.700 0.054 0.000 2.352 8 N HA 0.302 5.042 4.740 0.000 0.000 0.291 8 N C -0.965 174.516 175.510 -0.048 0.000 1.040 8 N CA -0.305 52.750 53.050 0.008 0.000 0.864 8 N CB 1.677 40.154 38.487 -0.017 0.000 1.440 8 N HN -0.026 nan 8.380 nan 0.000 0.483 9 M N 1.251 120.823 119.600 -0.047 0.000 2.531 9 M HA 0.375 4.855 4.480 0.000 0.000 0.286 9 M C -0.959 175.271 176.300 -0.117 0.000 1.232 9 M CA -0.643 54.618 55.300 -0.065 0.000 0.877 9 M CB 2.835 35.415 32.600 -0.033 0.000 1.726 9 M HN 0.364 nan 8.290 nan 0.000 0.463 10 H N 1.685 120.816 119.070 0.101 0.000 2.595 10 H HA 0.779 5.335 4.556 0.000 0.000 0.346 10 H C -1.036 174.304 175.328 0.020 0.000 1.181 10 H CA -0.381 55.699 56.048 0.053 0.000 1.242 10 H CB 1.898 31.667 29.762 0.011 0.000 1.652 10 H HN 0.572 nan 8.280 nan 0.000 0.548 11 M N 1.128 120.769 119.600 0.069 0.000 2.378 11 M HA 0.431 4.911 4.480 0.000 0.000 0.289 11 M C -1.163 175.034 176.300 -0.171 0.000 1.136 11 M CA -0.920 54.291 55.300 -0.148 0.000 0.917 11 M CB 2.747 35.155 32.600 -0.321 0.000 1.669 11 M HN 0.207 nan 8.290 nan 0.000 0.461 12 K N 2.122 122.390 120.400 -0.219 0.000 2.156 12 K HA 0.908 5.229 4.320 0.000 0.000 0.250 12 K C -1.416 175.014 176.600 -0.284 0.000 0.955 12 K CA -0.654 55.493 56.287 -0.234 0.000 0.855 12 K CB 2.614 34.989 32.500 -0.209 0.000 1.101 12 K HN 0.711 nan 8.250 nan 0.000 0.434 13 L N 1.300 122.346 121.223 -0.295 0.000 2.409 13 L HA 0.573 4.913 4.340 0.000 0.000 0.262 13 L C -1.865 174.819 176.870 -0.311 0.000 0.992 13 L CA -0.613 54.168 54.840 -0.100 0.000 0.817 13 L CB 1.323 43.497 42.059 0.193 0.000 1.350 13 L HN 0.633 nan 8.230 nan 0.000 0.411 14 Y N 4.792 125.169 120.300 0.129 0.000 2.346 14 Y HA 0.592 5.142 4.550 0.000 0.000 0.332 14 Y C -0.238 175.696 175.900 0.055 0.000 0.985 14 Y CA -0.542 57.614 58.100 0.092 0.000 1.112 14 Y CB 2.040 40.531 38.460 0.053 0.000 1.170 14 Y HN 0.523 nan 8.280 nan 0.000 0.447 15 M N 3.279 122.991 119.600 0.187 0.000 2.465 15 M HA 0.557 5.037 4.480 0.000 0.000 0.316 15 M C -1.482 174.804 176.300 -0.024 0.000 1.121 15 M CA -0.215 55.118 55.300 0.054 0.000 0.934 15 M CB 2.174 34.794 32.600 0.032 0.000 1.692 15 M HN 0.811 nan 8.290 nan 0.000 0.444 16 E N 2.336 122.435 120.200 -0.168 0.000 2.383 16 E HA 0.794 5.144 4.350 0.000 0.000 0.275 16 E C -1.154 175.095 176.600 -0.585 0.000 0.918 16 E CA -0.583 55.597 56.400 -0.366 0.000 0.764 16 E CB 2.764 32.371 29.700 -0.156 0.000 1.252 16 E HN 0.975 nan 8.360 nan 0.000 0.449 17 G N 0.468 108.677 108.800 -0.986 0.000 2.336 17 G HA2 0.312 4.273 3.960 0.000 0.000 0.286 17 G HA3 0.312 4.273 3.960 0.000 0.000 0.286 17 G C -1.451 173.072 174.900 -0.629 0.000 1.269 17 G CA -0.425 44.246 45.100 -0.716 0.000 0.873 17 G HN 0.449 nan 8.290 nan 0.000 0.494 18 T N -0.546 113.952 114.554 -0.094 0.000 2.952 18 T HA 0.621 4.971 4.350 0.000 0.000 0.305 18 T C -1.194 173.605 174.700 0.164 0.000 1.064 18 T CA -0.475 61.716 62.100 0.151 0.000 1.008 18 T CB 2.077 71.003 68.868 0.097 0.000 1.078 18 T HN 0.995 nan 8.240 nan 0.000 0.459 19 V N 3.323 123.289 119.914 0.088 0.000 2.447 19 V HA 0.416 4.536 4.120 0.000 0.000 0.292 19 V C -0.473 175.569 176.094 -0.087 0.000 1.021 19 V CA -1.131 61.052 62.300 -0.195 0.000 0.850 19 V CB 1.172 32.383 31.823 -1.020 0.000 1.005 19 V HN 1.004 nan 8.190 nan 0.000 0.426 20 N N 4.741 123.414 118.700 -0.046 0.000 2.671 20 N HA -0.196 4.544 4.740 0.000 0.000 0.261 20 N C 0.563 175.860 175.510 -0.354 0.000 1.053 20 N CA 0.907 53.886 53.050 -0.119 0.000 0.732 20 N CB -1.043 37.403 38.487 -0.068 0.000 0.887 20 N HN 0.869 nan 8.380 nan 0.000 0.546 21 N N -0.460 118.137 118.700 -0.173 0.000 2.686 21 N HA -0.250 4.490 4.740 0.000 0.000 0.249 21 N C -1.123 174.284 175.510 -0.170 0.000 1.082 21 N CA 1.070 54.035 53.050 -0.142 0.000 0.725 21 N CB -0.775 37.647 38.487 -0.108 0.000 1.009 21 N HN 0.588 nan 8.380 nan 0.000 0.545 22 H N 0.155 119.332 119.070 0.178 0.000 2.623 22 H HA 0.149 4.705 4.556 0.000 0.000 0.299 22 H C 0.530 176.077 175.328 0.365 0.000 1.052 22 H CA -0.323 55.881 56.048 0.261 0.000 1.231 22 H CB 0.584 30.534 29.762 0.313 0.000 1.389 22 H HN 0.208 nan 8.280 nan 0.000 0.469 23 H N 4.623 123.886 119.070 0.322 0.000 2.629 23 H HA 0.227 4.784 4.556 0.000 0.000 0.357 23 H C -0.672 174.882 175.328 0.377 0.000 1.121 23 H CA -0.093 56.099 56.048 0.239 0.000 1.406 23 H CB 0.663 30.489 29.762 0.106 0.000 1.456 23 H HN 0.546 nan 8.280 nan 0.000 0.579 24 F N 1.314 120.922 119.950 -0.570 0.000 2.668 24 F HA 0.533 5.061 4.527 0.001 0.000 0.309 24 F C -1.808 173.773 175.800 -0.364 0.000 1.117 24 F CA -1.170 56.657 58.000 -0.288 0.000 0.951 24 F CB 1.562 40.569 39.000 0.011 0.000 1.323 24 F HN 0.379 nan 8.300 nan 0.000 0.451 25 K N 1.768 122.191 120.400 0.039 0.000 2.464 25 K HA 0.795 5.115 4.320 0.000 0.000 0.253 25 K C -2.140 174.606 176.600 0.244 0.000 0.933 25 K CA -0.476 55.843 56.287 0.053 0.000 0.801 25 K CB 2.240 34.783 32.500 0.071 0.000 1.271 25 K HN 0.986 nan 8.250 nan 0.000 0.430 26 C N 1.589 121.047 119.300 0.263 0.000 2.797 26 C HA 0.677 5.137 4.460 0.000 0.000 0.306 26 C C -0.483 174.663 174.990 0.259 0.000 1.207 26 C CA -0.611 58.602 59.018 0.325 0.000 1.507 26 C CB 1.558 29.607 27.740 0.514 0.000 2.028 26 C HN 0.908 nan 8.230 nan 0.000 0.475 27 T N -0.663 114.014 114.554 0.204 0.000 2.916 27 T HA 0.850 5.200 4.350 0.000 0.000 0.292 27 T C -0.727 174.024 174.700 0.085 0.000 1.055 27 T CA -0.545 61.611 62.100 0.093 0.000 1.009 27 T CB 1.818 70.709 68.868 0.039 0.000 1.118 27 T HN 0.889 nan 8.240 nan 0.000 0.497 28 S N 0.377 116.077 115.700 0.001 0.000 2.537 28 S HA 0.538 5.009 4.470 0.000 0.000 0.270 28 S C -1.901 172.662 174.600 -0.061 0.000 1.142 28 S CA -0.746 57.456 58.200 0.003 0.000 0.870 28 S CB 1.551 64.812 63.200 0.101 0.000 1.112 28 S HN 0.764 nan 8.310 nan 0.000 0.466 29 E N 1.291 121.461 120.200 -0.049 0.000 2.277 29 E HA 0.744 5.094 4.350 0.000 0.000 0.266 29 E C -0.017 176.562 176.600 -0.035 0.000 0.901 29 E CA -0.950 55.421 56.400 -0.047 0.000 0.782 29 E CB 1.901 31.587 29.700 -0.023 0.000 1.228 29 E HN 0.875 nan 8.360 nan 0.000 0.424 30 G N 0.755 109.543 108.800 -0.020 0.000 2.559 30 G HA2 0.499 4.459 3.960 0.000 0.000 0.291 30 G HA3 0.499 4.459 3.960 0.000 0.000 0.291 30 G C -1.482 173.423 174.900 0.009 0.000 1.424 30 G CA -0.665 44.418 45.100 -0.029 0.000 0.786 30 G HN 0.442 nan 8.290 nan 0.000 0.485 31 E N -0.749 119.419 120.200 -0.053 0.000 2.412 31 E HA 0.759 5.109 4.350 0.000 0.000 0.279 31 E C -0.388 176.138 176.600 -0.124 0.000 0.984 31 E CA -0.420 55.934 56.400 -0.076 0.000 0.788 31 E CB 1.571 31.215 29.700 -0.094 0.000 1.277 31 E HN 1.598 nan 8.360 nan 0.000 0.455 32 G N 0.506 109.325 108.800 0.031 0.000 2.731 32 G HA2 0.529 4.490 3.960 0.000 0.000 0.309 32 G HA3 0.529 4.490 3.960 0.000 0.000 0.309 32 G C -1.484 173.596 174.900 0.301 0.000 1.273 32 G CA -0.911 44.263 45.100 0.124 0.000 0.798 32 G HN 0.288 nan 8.290 nan 0.000 0.509 33 K N 1.253 121.844 120.400 0.319 0.000 2.527 33 K HA 0.339 4.659 4.320 0.000 0.000 0.240 33 K C -2.042 174.681 176.600 0.205 0.000 0.989 33 K CA -1.622 54.798 56.287 0.223 0.000 0.985 33 K CB 2.971 35.567 32.500 0.160 0.000 1.221 33 K HN 0.042 nan 8.250 nan 0.000 0.458 34 P HA -0.159 nan 4.420 nan 0.000 0.219 34 P C 0.211 177.313 177.300 -0.329 0.000 1.146 34 P CA 1.255 64.130 63.100 -0.375 0.000 0.808 34 P CB 0.119 31.384 31.700 -0.726 0.000 0.779 35 Y N -1.169 119.148 120.300 0.027 0.000 2.497 35 Y HA 0.135 4.686 4.550 0.000 0.000 0.265 35 Y C 2.042 177.971 175.900 0.048 0.000 1.111 35 Y CA 0.354 58.478 58.100 0.039 0.000 1.288 35 Y CB -0.205 38.269 38.460 0.024 0.000 1.082 35 Y HN -0.022 nan 8.280 nan 0.000 0.536 36 E N -0.501 119.808 120.200 0.183 0.000 2.474 36 E HA 0.118 4.469 4.350 0.000 0.000 0.194 36 E C 1.534 178.196 176.600 0.103 0.000 1.041 36 E CA 0.485 56.964 56.400 0.131 0.000 0.874 36 E CB 0.169 29.943 29.700 0.123 0.000 0.914 36 E HN 0.500 nan 8.360 nan 0.000 0.498 37 G N 2.172 111.035 108.800 0.106 0.000 2.148 37 G HA2 -0.303 3.657 3.960 0.000 0.000 0.254 37 G HA3 -0.303 3.657 3.960 0.000 0.000 0.254 37 G C 0.451 175.400 174.900 0.082 0.000 0.981 37 G CA 0.782 45.934 45.100 0.086 0.000 0.670 37 G HN 0.345 nan 8.290 nan 0.000 0.528 38 T N -1.818 112.800 114.554 0.107 0.000 2.929 38 T HA 0.748 5.098 4.350 0.000 0.000 0.284 38 T C -0.422 174.275 174.700 -0.005 0.000 1.014 38 T CA 0.180 62.299 62.100 0.033 0.000 1.051 38 T CB 2.232 71.184 68.868 0.139 0.000 1.028 38 T HN 1.334 nan 8.240 nan 0.000 0.485 39 Q N -0.168 119.498 119.800 -0.223 0.000 2.479 39 Q HA 0.576 4.917 4.340 0.000 0.000 0.276 39 Q C -1.800 174.088 176.000 -0.187 0.000 0.989 39 Q CA -1.020 54.608 55.803 -0.290 0.000 0.864 39 Q CB 1.450 29.794 28.738 -0.656 0.000 1.444 39 Q HN 0.575 nan 8.270 nan 0.000 0.388 40 T N 2.171 116.668 114.554 -0.096 0.000 2.876 40 T HA 0.690 5.040 4.350 0.000 0.000 0.289 40 T C -0.937 173.713 174.700 -0.083 0.000 1.014 40 T CA -0.567 61.528 62.100 -0.009 0.000 0.986 40 T CB 1.345 70.253 68.868 0.066 0.000 1.021 40 T HN 0.596 nan 8.240 nan 0.000 0.458 41 M N 2.054 121.607 119.600 -0.078 0.000 2.464 41 M HA 0.523 5.003 4.480 0.000 0.000 0.308 41 M C -0.881 175.330 176.300 -0.148 0.000 1.127 41 M CA -0.624 54.619 55.300 -0.095 0.000 0.913 41 M CB 2.164 34.722 32.600 -0.070 0.000 1.689 41 M HN 0.367 nan 8.290 nan 0.000 0.445 42 R N 3.795 124.206 120.500 -0.148 0.000 2.337 42 R HA 0.608 4.949 4.340 0.000 0.000 0.319 42 R C -1.493 174.638 176.300 -0.281 0.000 0.954 42 R CA -0.383 55.575 56.100 -0.238 0.000 0.840 42 R CB 0.948 31.209 30.300 -0.065 0.000 1.164 42 R HN 0.591 nan 8.270 nan 0.000 0.472 43 I N 2.964 123.243 120.570 -0.486 0.000 2.377 43 I HA 0.307 4.477 4.170 0.000 0.000 0.293 43 I C -0.119 175.838 176.117 -0.266 0.000 0.987 43 I CA -0.586 60.518 61.300 -0.326 0.000 1.185 43 I CB 1.615 39.361 38.000 -0.423 0.000 1.341 43 I HN 0.256 nan 8.210 nan 0.000 0.455 44 K N 5.448 125.845 120.400 -0.005 0.000 2.244 44 K HA 0.555 4.876 4.320 0.000 0.000 0.260 44 K C -1.042 175.657 176.600 0.165 0.000 0.951 44 K CA -0.858 55.494 56.287 0.109 0.000 0.826 44 K CB 2.462 35.055 32.500 0.156 0.000 1.108 44 K HN 0.266 nan 8.250 nan 0.000 0.433 45 V N 3.632 123.651 119.914 0.175 0.000 2.470 45 V HA -0.001 4.119 4.120 0.000 0.000 0.276 45 V C 1.120 177.311 176.094 0.161 0.000 1.040 45 V CA -0.129 62.295 62.300 0.206 0.000 1.008 45 V CB 0.925 32.856 31.823 0.180 0.000 0.990 45 V HN 0.769 nan 8.190 nan 0.000 0.477 46 V N 1.108 121.124 119.914 0.170 0.000 3.645 46 V HA 0.467 4.587 4.120 0.000 0.000 0.275 46 V C 0.464 176.640 176.094 0.136 0.000 1.356 46 V CA 0.295 62.678 62.300 0.138 0.000 1.051 46 V CB -0.093 31.810 31.823 0.132 0.000 0.828 46 V HN 0.807 nan 8.190 nan 0.000 0.441 47 E N -0.112 120.183 120.200 0.158 0.000 2.367 47 E HA 0.600 4.950 4.350 0.000 0.000 0.273 47 E C 0.613 177.326 176.600 0.188 0.000 0.903 47 E CA -0.425 56.076 56.400 0.168 0.000 0.764 47 E CB 1.879 31.700 29.700 0.202 0.000 1.252 47 E HN 0.295 nan 8.360 nan 0.000 0.446 48 G N 1.394 110.306 108.800 0.187 0.000 2.205 48 G HA2 -0.268 3.692 3.960 0.000 0.000 0.261 48 G HA3 -0.268 3.692 3.960 0.000 0.000 0.261 48 G C 0.533 175.493 174.900 0.098 0.000 0.980 48 G CA -0.001 45.213 45.100 0.190 0.000 0.632 48 G HN 0.744 nan 8.290 nan 0.000 0.533 49 G N 0.361 109.207 108.800 0.076 0.000 2.507 49 G HA2 0.608 4.569 3.960 0.000 0.000 0.271 49 G HA3 0.608 4.569 3.960 0.000 0.000 0.271 49 G C -1.532 173.371 174.900 0.005 0.000 1.189 49 G CA -0.461 44.649 45.100 0.016 0.000 0.859 49 G HN 0.279 nan 8.290 nan 0.000 0.542 50 P HA 0.192 nan 4.420 nan 0.000 0.268 50 P C -0.093 177.127 177.300 -0.134 0.000 1.205 50 P CA -0.263 62.796 63.100 -0.069 0.000 0.771 50 P CB 0.664 32.324 31.700 -0.067 0.000 0.858 51 L N 5.311 126.395 121.223 -0.231 0.000 2.410 51 L HA 0.155 4.495 4.340 0.000 0.000 0.273 51 L C -1.033 175.566 176.870 -0.450 0.000 1.152 51 L CA -1.277 53.282 54.840 -0.468 0.000 0.855 51 L CB 0.372 41.902 42.059 -0.882 0.000 1.129 51 L HN 0.371 nan 8.230 nan 0.000 0.463 52 P HA -0.003 nan 4.420 nan 0.000 0.249 52 P C -0.515 176.685 177.300 -0.168 0.000 1.241 52 P CA 0.477 63.402 63.100 -0.292 0.000 0.781 52 P CB -0.112 31.331 31.700 -0.428 0.000 1.088 53 F N -1.875 117.967 119.950 -0.180 0.000 2.620 53 F HA 0.813 5.340 4.527 0.000 0.000 0.320 53 F C -0.474 175.224 175.800 -0.170 0.000 1.069 53 F CA -2.434 55.452 58.000 -0.190 0.000 0.953 53 F CB 0.433 39.275 39.000 -0.263 0.000 1.322 53 F HN -0.225 nan 8.300 nan 0.000 0.479 54 A N 1.716 124.575 122.820 0.065 0.000 2.492 54 A HA 0.197 4.517 4.320 0.000 0.000 0.254 54 A C 0.594 178.241 177.584 0.105 0.000 1.091 54 A CA -0.303 51.747 52.037 0.023 0.000 0.768 54 A CB -0.688 18.309 19.000 -0.005 0.000 1.028 54 A HN 0.976 nan 8.150 nan 0.000 0.498 55 F N 1.885 121.784 119.950 -0.086 0.000 2.236 55 F HA -0.228 4.299 4.527 0.000 0.000 0.302 55 F C 1.552 177.433 175.800 0.136 0.000 1.073 55 F CA 2.245 60.237 58.000 -0.014 0.000 1.336 55 F CB 0.159 39.119 39.000 -0.067 0.000 1.040 55 F HN 0.708 nan 8.300 nan 0.000 0.507 56 D N 0.785 121.374 120.400 0.314 0.000 2.228 56 D HA -0.214 4.426 4.640 0.000 0.000 0.203 56 D C 2.149 178.767 176.300 0.531 0.000 0.988 56 D CA 1.768 55.981 54.000 0.356 0.000 0.864 56 D CB -0.486 40.318 40.800 0.006 0.000 0.928 56 D HN 0.597 nan 8.370 nan 0.000 0.469 57 I N -2.451 118.319 120.570 0.334 0.000 3.334 57 I HA -0.029 4.141 4.170 0.000 0.000 0.282 57 I C 1.449 177.721 176.117 0.257 0.000 1.313 57 I CA 0.633 62.167 61.300 0.389 0.000 1.396 57 I CB -0.127 37.923 38.000 0.084 0.000 1.054 57 I HN -0.104 nan 8.210 nan 0.000 0.495 58 L N 0.549 121.859 121.223 0.144 0.000 2.609 58 L HA 0.381 4.721 4.340 0.000 0.000 0.230 58 L C 2.793 179.802 176.870 0.231 0.000 1.087 58 L CA 0.529 55.397 54.840 0.045 0.000 0.874 58 L CB -0.278 41.660 42.059 -0.203 0.000 1.114 58 L HN 0.235 nan 8.230 nan 0.000 0.488 59 A N 1.103 124.147 122.820 0.375 0.000 1.958 59 A HA -0.270 4.050 4.320 0.000 0.000 0.221 59 A C 2.287 180.068 177.584 0.327 0.000 1.178 59 A CA 2.658 54.983 52.037 0.480 0.000 0.642 59 A CB -0.917 18.395 19.000 0.520 0.000 0.816 59 A HN 0.506 nan 8.150 nan 0.000 0.453 60 T N -3.936 110.687 114.554 0.114 0.000 3.100 60 T HA 0.134 4.484 4.350 0.000 0.000 0.253 60 T C 1.435 176.124 174.700 -0.018 0.000 1.118 60 T CA 1.078 63.148 62.100 -0.050 0.000 1.058 60 T CB 0.077 68.802 68.868 -0.238 0.000 0.953 60 T HN 0.251 nan 8.240 nan 0.000 0.515 61 S N 0.340 116.083 115.700 0.071 0.000 2.548 61 S HA 0.381 4.852 4.470 0.000 0.000 0.215 61 S C 0.096 174.724 174.600 0.046 0.000 0.976 61 S CA -0.455 57.824 58.200 0.132 0.000 0.908 61 S CB -0.210 62.993 63.200 0.004 0.000 0.781 61 S HN 0.487 nan 8.310 nan 0.000 0.519 67 K N 0.383 120.821 120.400 0.063 0.000 2.365 67 K HA 0.039 4.359 4.320 0.000 0.000 0.199 67 K C 1.634 178.151 176.600 -0.138 0.000 1.045 67 K CA 0.936 57.006 56.287 -0.361 0.000 0.962 67 K CB -0.656 31.005 32.500 -1.397 0.000 0.759 67 K HN 0.483 nan 8.250 nan 0.000 0.469 68 T N 1.119 115.825 114.554 0.253 0.000 2.881 68 T HA -0.059 4.291 4.350 0.000 0.000 0.270 68 T C 0.740 175.351 174.700 -0.148 0.000 1.068 68 T CA 0.852 63.044 62.100 0.153 0.000 1.131 68 T CB -0.222 68.765 68.868 0.197 0.000 0.871 68 T HN 0.110 nan 8.240 nan 0.000 0.479 69 F N 1.317 121.305 119.950 0.064 0.000 2.843 69 F HA 0.402 4.929 4.527 0.000 0.000 0.290 69 F C 0.285 176.065 175.800 -0.032 0.000 1.221 69 F CA -0.673 57.328 58.000 0.002 0.000 1.413 69 F CB -0.765 38.242 39.000 0.012 0.000 1.019 69 F HN 0.064 nan 8.300 nan 0.000 0.512 70 I N 0.488 121.105 120.570 0.078 0.000 2.336 70 I HA 0.153 4.324 4.170 0.000 0.000 0.292 70 I C 0.341 176.432 176.117 -0.043 0.000 0.991 70 I CA -0.944 60.346 61.300 -0.017 0.000 1.227 70 I CB 0.897 38.833 38.000 -0.106 0.000 1.366 70 I HN -0.045 nan 8.210 nan 0.000 0.466 71 N N 5.583 124.247 118.700 -0.059 0.000 2.400 71 N HA -0.033 4.707 4.740 0.000 0.000 0.278 71 N C -0.433 175.014 175.510 -0.106 0.000 1.247 71 N CA 0.114 53.156 53.050 -0.013 0.000 0.970 71 N CB -0.144 38.355 38.487 0.021 0.000 1.312 71 N HN 0.404 nan 8.380 nan 0.000 0.488 72 H N 2.126 121.210 119.070 0.024 0.000 3.109 72 H HA 0.125 4.682 4.556 0.000 0.000 0.266 72 H C 1.144 176.449 175.328 -0.039 0.000 1.334 72 H CA -0.002 56.022 56.048 -0.041 0.000 1.456 72 H CB 0.630 30.346 29.762 -0.077 0.000 1.587 72 H HN 0.441 nan 8.280 nan 0.000 0.500 73 T N 1.433 115.985 114.554 -0.005 0.000 2.781 73 T HA -0.159 4.191 4.350 0.000 0.000 0.252 73 T C 1.956 176.659 174.700 0.005 0.000 1.039 73 T CA 0.691 62.796 62.100 0.008 0.000 1.147 73 T CB -0.023 68.844 68.868 -0.001 0.000 0.865 73 T HN 0.471 nan 8.240 nan 0.000 0.423 74 Q N 0.848 120.633 119.800 -0.025 0.000 2.181 74 Q HA 0.048 4.388 4.340 0.000 0.000 0.205 74 Q C 0.975 176.991 176.000 0.027 0.000 0.980 74 Q CA 1.454 57.265 55.803 0.015 0.000 0.862 74 Q CB -0.273 28.485 28.738 0.033 0.000 0.905 74 Q HN 0.682 nan 8.270 nan 0.000 0.429 75 G N -0.288 108.511 108.800 -0.002 0.000 2.797 75 G HA2 -0.138 3.822 3.960 0.000 0.000 0.192 75 G HA3 -0.138 3.822 3.960 0.000 0.000 0.192 75 G C -0.617 174.269 174.900 -0.022 0.000 1.101 75 G CA -0.183 44.923 45.100 0.011 0.000 0.930 75 G HN 0.194 nan 8.290 nan 0.000 0.512 76 I N 1.190 121.674 120.570 -0.144 0.000 2.362 76 I HA 0.362 4.533 4.170 0.000 0.000 0.289 76 I C -1.899 174.072 176.117 -0.243 0.000 0.994 76 I CA -2.608 58.501 61.300 -0.319 0.000 1.158 76 I CB 1.936 39.554 38.000 -0.636 0.000 1.315 76 I HN -0.055 nan 8.210 nan 0.000 0.451 77 P HA -0.022 nan 4.420 nan 0.000 0.264 77 P C -0.810 176.293 177.300 -0.327 0.000 1.193 77 P CA 0.001 62.995 63.100 -0.177 0.000 0.763 77 P CB 0.464 32.103 31.700 -0.103 0.000 0.810 78 D N 2.543 122.737 120.400 -0.344 0.000 2.396 78 D HA 0.071 4.711 4.640 0.000 0.000 0.225 78 D C 0.543 176.606 176.300 -0.396 0.000 1.121 78 D CA -0.559 53.098 54.000 -0.571 0.000 0.853 78 D CB 0.041 40.567 40.800 -0.458 0.000 1.043 78 D HN 0.196 nan 8.370 nan 0.000 0.500 79 F N 3.658 123.214 119.950 -0.656 0.000 2.216 79 F HA -0.109 4.418 4.527 0.000 0.000 0.300 79 F C 0.986 176.291 175.800 -0.825 0.000 1.085 79 F CA 1.424 58.976 58.000 -0.746 0.000 1.326 79 F CB 0.028 38.437 39.000 -0.984 0.000 1.027 79 F HN 0.318 nan 8.300 nan 0.000 0.497 80 F N 0.328 120.055 119.950 -0.371 0.000 2.220 80 F HA 0.052 4.580 4.527 0.000 0.000 0.290 80 F C 2.227 177.879 175.800 -0.248 0.000 1.080 80 F CA 0.758 58.392 58.000 -0.610 0.000 1.318 80 F CB -0.744 37.885 39.000 -0.619 0.000 1.063 80 F HN -0.321 nan 8.300 nan 0.000 0.498 81 K N 0.363 120.817 120.400 0.090 0.000 2.209 81 K HA -0.166 4.154 4.320 0.000 0.000 0.204 81 K C 1.798 178.480 176.600 0.135 0.000 1.048 81 K CA 1.155 57.567 56.287 0.208 0.000 0.940 81 K CB -0.359 32.176 32.500 0.060 0.000 0.729 81 K HN 0.406 nan 8.250 nan 0.000 0.451 82 Q N 0.114 119.862 119.800 -0.087 0.000 2.435 82 Q HA 0.022 4.362 4.340 0.000 0.000 0.207 82 Q C 1.530 177.403 176.000 -0.212 0.000 0.956 82 Q CA 0.530 56.254 55.803 -0.132 0.000 0.917 82 Q CB 0.304 28.918 28.738 -0.208 0.000 0.997 82 Q HN 0.128 nan 8.270 nan 0.000 0.497 83 S N -0.129 115.350 115.700 -0.368 0.000 2.527 83 S HA 0.061 4.531 4.470 0.000 0.000 0.222 83 S C 0.086 174.462 174.600 -0.374 0.000 0.985 83 S CA 0.195 58.114 58.200 -0.468 0.000 0.921 83 S CB 0.117 62.964 63.200 -0.588 0.000 0.772 83 S HN 0.176 nan 8.310 nan 0.000 0.529 84 F N 1.887 121.853 119.950 0.025 0.000 2.371 84 F HA 0.307 4.834 4.527 0.000 0.000 0.329 84 F C -1.289 174.521 175.800 0.017 0.000 1.107 84 F CA -2.161 55.867 58.000 0.047 0.000 1.137 84 F CB 0.579 39.618 39.000 0.065 0.000 1.214 84 F HN -0.075 nan 8.300 nan 0.000 0.536 85 P HA 0.026 nan 4.420 nan 0.000 0.251 85 P C 0.542 177.990 177.300 0.246 0.000 1.223 85 P CA 0.670 63.954 63.100 0.307 0.000 0.796 85 P CB 0.221 32.021 31.700 0.166 0.000 1.068 86 E N 0.501 120.762 120.200 0.101 0.000 2.118 86 E HA 0.091 4.441 4.350 0.000 0.000 0.195 86 E C 1.444 178.053 176.600 0.015 0.000 0.992 86 E CA 1.422 57.846 56.400 0.039 0.000 0.804 86 E CB -0.798 28.894 29.700 -0.012 0.000 0.741 86 E HN 0.329 nan 8.360 nan 0.000 0.458 87 G N -0.372 108.351 108.800 -0.127 0.000 2.545 87 G HA2 -0.056 3.904 3.960 0.000 0.000 0.216 87 G HA3 -0.056 3.904 3.960 0.000 0.000 0.216 87 G C -0.534 174.296 174.900 -0.117 0.000 1.314 87 G CA -0.435 44.490 45.100 -0.291 0.000 0.906 87 G HN 0.450 nan 8.290 nan 0.000 0.563 88 F N -2.163 117.716 119.950 -0.118 0.000 2.713 88 F HA 0.843 5.371 4.527 0.000 0.000 0.311 88 F C -0.072 175.796 175.800 0.112 0.000 1.141 88 F CA -0.271 57.734 58.000 0.010 0.000 0.939 88 F CB 1.290 40.332 39.000 0.070 0.000 1.325 88 F HN 1.302 nan 8.300 nan 0.000 0.453 89 T N -0.915 113.832 114.554 0.322 0.000 2.932 89 T HA 0.749 5.099 4.350 0.000 0.000 0.289 89 T C -1.368 173.576 174.700 0.406 0.000 1.039 89 T CA -0.592 61.604 62.100 0.160 0.000 1.024 89 T CB 2.181 71.069 68.868 0.033 0.000 1.090 89 T HN 1.242 nan 8.240 nan 0.000 0.496 90 W N 0.341 121.734 121.300 0.155 0.000 3.032 90 W HA 0.759 5.419 4.660 0.000 0.000 0.335 90 W C -1.516 174.959 176.519 -0.073 0.000 1.154 90 W CA -1.006 56.357 57.345 0.030 0.000 1.204 90 W CB 0.989 30.469 29.460 0.033 0.000 1.416 90 W HN 0.757 nan 8.180 nan 0.000 0.521 91 E N 2.323 122.650 120.200 0.213 0.000 2.266 91 E HA 0.613 4.963 4.350 0.000 0.000 0.268 91 E C -1.115 175.583 176.600 0.163 0.000 0.879 91 E CA -1.070 55.412 56.400 0.136 0.000 0.762 91 E CB 3.402 33.114 29.700 0.019 0.000 1.199 91 E HN 0.405 nan 8.360 nan 0.000 0.422 92 R N 1.685 122.298 120.500 0.190 0.000 2.651 92 R HA 0.558 4.898 4.340 0.000 0.000 0.278 92 R C -1.988 174.345 176.300 0.056 0.000 1.010 92 R CA -0.750 55.398 56.100 0.079 0.000 0.896 92 R CB 2.167 32.510 30.300 0.071 0.000 1.211 92 R HN 0.396 nan 8.270 nan 0.000 0.456 93 V N 3.364 123.280 119.914 0.005 0.000 2.448 93 V HA 0.549 4.669 4.120 0.000 0.000 0.295 93 V C -1.125 174.959 176.094 -0.017 0.000 1.025 93 V CA -0.081 62.225 62.300 0.010 0.000 0.859 93 V CB 1.999 33.823 31.823 0.001 0.000 0.988 93 V HN 0.872 nan 8.190 nan 0.000 0.431 94 T N 5.071 119.629 114.554 0.007 0.000 2.779 94 T HA 0.470 4.820 4.350 0.000 0.000 0.280 94 T C -0.260 174.416 174.700 -0.040 0.000 0.987 94 T CA -0.208 61.860 62.100 -0.054 0.000 0.966 94 T CB 1.163 70.006 68.868 -0.042 0.000 0.933 94 T HN 0.772 nan 8.240 nan 0.000 0.442 95 T N 3.903 118.386 114.554 -0.118 0.000 2.788 95 T HA 0.388 4.738 4.350 0.000 0.000 0.296 95 T C -0.677 173.951 174.700 -0.121 0.000 1.009 95 T CA -0.484 61.575 62.100 -0.068 0.000 0.949 95 T CB 0.101 68.941 68.868 -0.046 0.000 0.946 95 T HN 0.381 nan 8.240 nan 0.000 0.453 96 Y N 1.693 121.972 120.300 -0.035 0.000 2.335 96 Y HA 0.157 4.708 4.550 0.000 0.000 0.331 96 Y C 1.805 177.697 175.900 -0.013 0.000 1.094 96 Y CA -0.548 57.559 58.100 0.012 0.000 1.253 96 Y CB 0.607 39.081 38.460 0.024 0.000 1.203 96 Y HN 0.700 nan 8.280 nan 0.000 0.508 97 E N 1.021 121.305 120.200 0.141 0.000 2.331 97 E HA -0.218 4.133 4.350 0.000 0.000 0.199 97 E C 0.730 177.376 176.600 0.076 0.000 1.008 97 E CA 1.336 57.786 56.400 0.084 0.000 0.843 97 E CB 0.098 29.842 29.700 0.073 0.000 0.761 97 E HN 0.718 nan 8.360 nan 0.000 0.507 98 D N -1.824 118.636 120.400 0.100 0.000 2.363 98 D HA 0.064 4.704 4.640 0.000 0.000 0.214 98 D C 1.149 177.457 176.300 0.012 0.000 1.093 98 D CA 0.634 54.669 54.000 0.057 0.000 0.837 98 D CB 0.752 41.593 40.800 0.069 0.000 0.948 98 D HN 0.151 nan 8.370 nan 0.000 0.507 99 G N -0.889 107.902 108.800 -0.014 0.000 2.480 99 G HA2 -0.077 3.883 3.960 0.000 0.000 0.193 99 G HA3 -0.077 3.883 3.960 0.000 0.000 0.193 99 G C 0.676 175.432 174.900 -0.239 0.000 1.004 99 G CA -0.185 44.862 45.100 -0.088 0.000 0.696 99 G HN 0.673 nan 8.290 nan 0.000 0.478 100 G N 0.012 108.529 108.800 -0.473 0.000 2.406 100 G HA2 0.578 4.539 3.960 0.000 0.000 0.251 100 G HA3 0.578 4.539 3.960 0.000 0.000 0.251 100 G C -0.338 174.166 174.900 -0.660 0.000 1.271 100 G CA 0.453 44.780 45.100 -1.288 0.000 0.859 100 G HN 1.036 nan 8.290 nan 0.000 0.540 101 V N 3.063 122.667 119.914 -0.516 0.000 2.531 101 V HA 0.443 4.564 4.120 0.000 0.000 0.301 101 V C -0.290 175.855 176.094 0.087 0.000 1.034 101 V CA -0.694 61.547 62.300 -0.097 0.000 0.865 101 V CB 1.682 33.471 31.823 -0.056 0.000 0.995 101 V HN 0.668 nan 8.190 nan 0.000 0.424 102 L N 5.303 126.657 121.223 0.218 0.000 2.342 102 L HA 0.662 5.003 4.340 0.000 0.000 0.276 102 L C 0.432 177.394 176.870 0.153 0.000 0.997 102 L CA 0.058 55.056 54.840 0.263 0.000 0.838 102 L CB 1.854 44.149 42.059 0.394 0.000 1.224 102 L HN 0.889 nan 8.230 nan 0.000 0.416 103 T N 1.925 116.545 114.554 0.110 0.000 2.882 103 T HA 0.869 5.219 4.350 0.000 0.000 0.287 103 T C -0.167 174.582 174.700 0.082 0.000 0.992 103 T CA -0.447 61.700 62.100 0.079 0.000 1.076 103 T CB 1.806 70.700 68.868 0.044 0.000 0.961 103 T HN 0.722 nan 8.240 nan 0.000 0.490 104 A N 2.243 125.121 122.820 0.095 0.000 2.486 104 A HA 0.822 5.142 4.320 0.000 0.000 0.300 104 A C 0.001 177.566 177.584 -0.032 0.000 1.048 104 A CA -0.903 51.177 52.037 0.072 0.000 0.696 104 A CB 1.672 20.819 19.000 0.245 0.000 1.278 104 A HN 1.348 nan 8.150 nan 0.000 0.405 105 T N -0.356 114.070 114.554 -0.214 0.000 2.881 105 T HA 0.707 5.057 4.350 0.000 0.000 0.290 105 T C -0.899 173.452 174.700 -0.583 0.000 1.000 105 T CA -0.600 61.294 62.100 -0.343 0.000 0.978 105 T CB 1.729 70.485 68.868 -0.186 0.000 0.997 105 T HN 0.738 nan 8.240 nan 0.000 0.443 106 Q N 1.901 121.152 119.800 -0.914 0.000 2.394 106 Q HA 0.351 4.691 4.340 0.000 0.000 0.273 106 Q C -1.867 173.766 176.000 -0.612 0.000 1.089 106 Q CA -0.533 54.678 55.803 -0.986 0.000 0.812 106 Q CB 2.575 30.091 28.738 -2.037 0.000 1.353 106 Q HN 0.934 nan 8.270 nan 0.000 0.438 107 D N 1.747 121.925 120.400 -0.370 0.000 2.502 107 D HA 0.381 5.021 4.640 0.000 0.000 0.249 107 D C -1.303 174.894 176.300 -0.172 0.000 1.092 107 D CA -0.161 53.704 54.000 -0.225 0.000 0.839 107 D CB 1.674 42.398 40.800 -0.127 0.000 1.264 107 D HN 0.369 nan 8.370 nan 0.000 0.511 108 T N 2.361 116.762 114.554 -0.255 0.000 2.791 108 T HA 0.449 4.799 4.350 0.000 0.000 0.288 108 T C -0.009 174.648 174.700 -0.071 0.000 0.999 108 T CA -0.494 61.481 62.100 -0.209 0.000 0.952 108 T CB 1.219 69.625 68.868 -0.770 0.000 0.938 108 T HN 0.459 nan 8.240 nan 0.000 0.444 109 S N 2.814 118.596 115.700 0.137 0.000 2.900 109 S HA 0.889 5.360 4.470 0.000 0.000 0.320 109 S C -1.277 173.465 174.600 0.237 0.000 1.130 109 S CA -1.002 57.315 58.200 0.195 0.000 0.863 109 S CB 1.405 64.671 63.200 0.111 0.000 1.295 109 S HN 0.494 nan 8.310 nan 0.000 0.596 110 L N 0.983 122.313 121.223 0.179 0.000 2.620 110 L HA 0.493 4.833 4.340 0.000 0.000 0.261 110 L C -1.522 175.386 176.870 0.063 0.000 0.978 110 L CA -0.051 54.839 54.840 0.084 0.000 0.897 110 L CB 1.672 43.740 42.059 0.016 0.000 1.207 110 L HN 0.702 nan 8.230 nan 0.000 0.425 111 Q N 2.785 122.613 119.800 0.047 0.000 2.282 111 Q HA 0.398 4.738 4.340 0.000 0.000 0.260 111 Q C -0.485 175.529 176.000 0.025 0.000 0.964 111 Q CA -0.112 55.714 55.803 0.038 0.000 0.880 111 Q CB 1.997 30.761 28.738 0.042 0.000 1.286 111 Q HN 0.716 nan 8.270 nan 0.000 0.445 112 D N 1.959 122.372 120.400 0.021 0.000 2.837 112 D HA -0.209 4.432 4.640 0.000 0.000 0.230 112 D C 0.619 176.929 176.300 0.017 0.000 1.152 112 D CA 1.389 55.400 54.000 0.018 0.000 0.736 112 D CB -1.238 39.572 40.800 0.018 0.000 1.084 112 D HN 1.038 nan 8.370 nan 0.000 0.429 113 G N -0.775 108.028 108.800 0.006 0.000 2.147 113 G HA2 -0.312 3.648 3.960 0.000 0.000 0.244 113 G HA3 -0.312 3.648 3.960 0.000 0.000 0.244 113 G C 0.289 175.198 174.900 0.014 0.000 1.005 113 G CA 0.379 45.478 45.100 -0.003 0.000 0.713 113 G HN 0.914 nan 8.290 nan 0.000 0.515 114 C N 1.023 120.330 119.300 0.011 0.000 2.397 114 C HA 0.727 5.187 4.460 0.000 0.000 0.325 114 C C 0.717 175.704 174.990 -0.005 0.000 1.201 114 C CA -1.384 57.651 59.018 0.027 0.000 1.377 114 C CB 0.020 27.781 27.740 0.034 0.000 2.038 114 C HN 0.462 nan 8.230 nan 0.000 0.457 115 L N 6.621 127.827 121.223 -0.028 0.000 2.416 115 L HA 0.411 4.751 4.340 0.000 0.000 0.272 115 L C 0.002 176.811 176.870 -0.102 0.000 1.161 115 L CA 0.061 54.883 54.840 -0.030 0.000 0.845 115 L CB 0.368 42.444 42.059 0.028 0.000 1.119 115 L HN 0.478 nan 8.230 nan 0.000 0.464 116 I N 3.194 123.783 120.570 0.031 0.000 2.362 116 I HA 0.292 4.462 4.170 0.000 0.000 0.289 116 I C -0.500 175.779 176.117 0.270 0.000 0.994 116 I CA -0.638 60.713 61.300 0.085 0.000 1.158 116 I CB 0.930 39.024 38.000 0.156 0.000 1.315 116 I HN 0.289 nan 8.210 nan 0.000 0.451 117 Y N 4.307 124.682 120.300 0.124 0.000 2.341 117 Y HA 0.430 4.980 4.550 0.000 0.000 0.337 117 Y C 0.550 176.519 175.900 0.116 0.000 1.014 117 Y CA -1.379 56.775 58.100 0.089 0.000 1.111 117 Y CB 1.072 39.601 38.460 0.115 0.000 1.194 117 Y HN 0.434 nan 8.280 nan 0.000 0.462 118 N N 2.737 121.540 118.700 0.172 0.000 2.524 118 N HA 0.405 5.145 4.740 0.000 0.000 0.261 118 N C -1.592 173.879 175.510 -0.066 0.000 0.998 118 N CA -0.226 52.878 53.050 0.090 0.000 0.915 118 N CB 2.080 40.585 38.487 0.030 0.000 1.187 118 N HN 0.275 nan 8.380 nan 0.000 0.507 119 V N 2.029 121.910 119.914 -0.057 0.000 2.448 119 V HA 0.435 4.555 4.120 0.000 0.000 0.295 119 V C 0.074 176.078 176.094 -0.150 0.000 1.025 119 V CA -0.785 61.408 62.300 -0.179 0.000 0.859 119 V CB 1.771 33.491 31.823 -0.172 0.000 0.988 119 V HN 0.336 nan 8.190 nan 0.000 0.431 120 K N 4.341 124.633 120.400 -0.181 0.000 2.182 120 K HA 0.740 5.060 4.320 0.000 0.000 0.262 120 K C -0.990 175.540 176.600 -0.117 0.000 0.957 120 K CA -0.331 55.870 56.287 -0.143 0.000 0.842 120 K CB 1.580 34.007 32.500 -0.121 0.000 1.099 120 K HN 0.557 nan 8.250 nan 0.000 0.438 121 I N 2.413 122.922 120.570 -0.101 0.000 2.582 121 I HA 0.456 4.627 4.170 0.000 0.000 0.292 121 I C -0.811 175.303 176.117 -0.005 0.000 1.066 121 I CA -0.787 60.502 61.300 -0.019 0.000 1.053 121 I CB 2.134 40.182 38.000 0.081 0.000 1.241 121 I HN 0.545 nan 8.210 nan 0.000 0.421 122 R N 3.144 123.670 120.500 0.043 0.000 2.631 122 R HA 0.537 4.877 4.340 0.000 0.000 0.289 122 R C -0.835 175.522 176.300 0.095 0.000 1.303 122 R CA -0.318 55.813 56.100 0.052 0.000 0.989 122 R CB 1.623 31.938 30.300 0.025 0.000 1.208 122 R HN 0.880 nan 8.270 nan 0.000 0.461 123 G N 2.792 111.663 108.800 0.119 0.000 2.372 123 G HA2 0.525 4.485 3.960 0.000 0.000 0.323 123 G HA3 0.525 4.485 3.960 0.000 0.000 0.323 123 G C -0.639 174.392 174.900 0.218 0.000 1.152 123 G CA -0.414 44.834 45.100 0.246 0.000 0.906 123 G HN 0.434 nan 8.290 nan 0.000 0.460 124 V N 0.419 120.436 119.914 0.171 0.000 3.001 124 V HA 0.741 4.861 4.120 0.000 0.000 0.314 124 V C 0.528 176.622 176.094 -0.001 0.000 1.099 124 V CA -0.981 61.373 62.300 0.090 0.000 0.989 124 V CB 1.575 33.415 31.823 0.028 0.000 1.040 124 V HN 0.949 nan 8.190 nan 0.000 0.434 125 N N -0.274 118.433 118.700 0.011 0.000 2.776 125 N HA -0.198 4.542 4.740 0.000 0.000 0.250 125 N C -0.866 174.579 175.510 -0.109 0.000 1.112 125 N CA 0.748 53.767 53.050 -0.051 0.000 0.733 125 N CB -1.465 36.970 38.487 -0.086 0.000 1.097 125 N HN 0.738 nan 8.380 nan 0.000 0.558 126 F N 0.868 120.800 119.950 -0.031 0.000 2.506 126 F HA 0.279 4.807 4.527 0.000 0.000 0.371 126 F C -1.431 174.358 175.800 -0.019 0.000 1.078 126 F CA -1.558 56.414 58.000 -0.047 0.000 1.195 126 F CB 0.497 39.444 39.000 -0.088 0.000 1.099 126 F HN -0.015 nan 8.300 nan 0.000 0.548 127 P HA -0.030 nan 4.420 nan 0.000 0.263 127 P C 0.620 177.980 177.300 0.099 0.000 1.195 127 P CA 0.200 63.348 63.100 0.080 0.000 0.762 127 P CB 0.942 32.673 31.700 0.052 0.000 0.799 128 S N 2.889 118.640 115.700 0.085 0.000 2.419 128 S HA -0.208 4.263 4.470 0.000 0.000 0.235 128 S C 1.009 175.649 174.600 0.067 0.000 1.019 128 S CA 1.653 59.906 58.200 0.087 0.000 0.982 128 S CB -0.924 62.322 63.200 0.077 0.000 0.789 128 S HN 0.455 nan 8.310 nan 0.000 0.490 129 N N 0.805 119.536 118.700 0.052 0.000 2.254 129 N HA 0.310 5.050 4.740 0.000 0.000 0.190 129 N C 0.792 176.323 175.510 0.035 0.000 1.107 129 N CA 0.250 53.323 53.050 0.038 0.000 0.869 129 N CB 0.331 38.836 38.487 0.029 0.000 0.983 129 N HN 0.471 nan 8.380 nan 0.000 0.487 130 G N 1.618 110.446 108.800 0.046 0.000 2.636 130 G HA2 0.066 4.026 3.960 0.000 0.000 0.246 130 G HA3 0.066 4.026 3.960 0.000 0.000 0.246 130 G C -1.277 173.643 174.900 0.033 0.000 1.216 130 G CA -0.847 44.279 45.100 0.043 0.000 0.854 130 G HN -0.033 nan 8.290 nan 0.000 0.572 131 P HA -0.081 nan 4.420 nan 0.000 0.225 131 P C 1.809 179.099 177.300 -0.016 0.000 1.148 131 P CA 0.432 63.530 63.100 -0.004 0.000 0.779 131 P CB 0.173 31.865 31.700 -0.013 0.000 0.780 132 V N 0.167 120.077 119.914 -0.007 0.000 2.255 132 V HA -0.180 3.941 4.120 0.000 0.000 0.243 132 V C 2.589 178.674 176.094 -0.015 0.000 1.038 132 V CA 1.702 63.974 62.300 -0.047 0.000 1.008 132 V CB -1.065 30.688 31.823 -0.117 0.000 0.645 132 V HN 0.023 nan 8.190 nan 0.000 0.449 133 M N -0.407 119.209 119.600 0.026 0.000 2.460 133 M HA -0.056 4.424 4.480 0.000 0.000 0.263 133 M C 1.840 178.157 176.300 0.027 0.000 1.071 133 M CA 1.221 56.554 55.300 0.057 0.000 1.096 133 M CB -0.963 31.696 32.600 0.100 0.000 1.408 133 M HN 0.361 nan 8.290 nan 0.000 0.463 134 Q N 0.478 120.285 119.800 0.012 0.000 2.319 134 Q HA 0.108 4.448 4.340 0.000 0.000 0.202 134 Q C -0.055 175.932 176.000 -0.023 0.000 0.896 134 Q CA 0.070 55.871 55.803 -0.004 0.000 0.942 134 Q CB 0.331 29.069 28.738 0.001 0.000 1.083 134 Q HN 0.462 nan 8.270 nan 0.000 0.510 135 K N 0.653 121.035 120.400 -0.030 0.000 3.393 135 K HA -0.192 4.128 4.320 0.000 0.000 0.272 135 K C -0.046 176.526 176.600 -0.046 0.000 1.004 135 K CA 0.456 56.716 56.287 -0.045 0.000 0.764 135 K CB -1.156 31.309 32.500 -0.058 0.000 1.373 135 K HN 0.024 nan 8.250 nan 0.000 0.458 136 K N 0.846 121.218 120.400 -0.047 0.000 2.758 136 K HA 0.041 4.361 4.320 0.000 0.000 0.208 136 K C 0.034 176.592 176.600 -0.071 0.000 1.091 136 K CA 0.105 56.362 56.287 -0.051 0.000 1.059 136 K CB 0.957 33.434 32.500 -0.038 0.000 0.801 136 K HN 0.443 nan 8.250 nan 0.000 0.470 137 T N -2.737 111.765 114.554 -0.086 0.000 2.945 137 T HA 0.510 4.861 4.350 0.000 0.000 0.286 137 T C 0.309 174.933 174.700 -0.127 0.000 1.025 137 T CA -0.819 61.204 62.100 -0.128 0.000 1.039 137 T CB 1.157 69.924 68.868 -0.168 0.000 1.068 137 T HN 0.059 nan 8.240 nan 0.000 0.497 138 L N 1.418 122.547 121.223 -0.156 0.000 3.393 138 L HA 0.548 4.888 4.340 0.000 0.000 0.319 138 L C 0.912 177.712 176.870 -0.116 0.000 1.309 138 L CA -0.351 54.420 54.840 -0.116 0.000 0.962 138 L CB 0.041 42.044 42.059 -0.094 0.000 1.391 138 L HN 1.315 nan 8.230 nan 0.000 0.607 139 G N -0.736 107.950 108.800 -0.190 0.000 2.662 139 G HA2 -0.195 3.765 3.960 0.000 0.000 0.686 139 G HA3 -0.195 3.765 3.960 0.000 0.000 0.686 139 G C -1.267 173.514 174.900 -0.198 0.000 1.271 139 G CA -0.943 44.067 45.100 -0.151 0.000 0.816 139 G HN 0.104 nan 8.290 nan 0.000 0.608 140 W N 0.978 122.338 121.300 0.101 0.000 2.376 140 W HA 0.600 5.260 4.660 0.001 0.000 0.322 140 W C 0.861 177.437 176.519 0.094 0.000 1.160 140 W CA -0.682 56.727 57.345 0.106 0.000 1.218 140 W CB 0.873 30.388 29.460 0.093 0.000 1.205 140 W HN 0.534 nan 8.180 nan 0.000 0.559 141 E N 1.237 121.648 120.200 0.351 0.000 2.409 141 E HA 0.295 4.645 4.350 0.000 0.000 0.257 141 E C 0.238 176.953 176.600 0.192 0.000 1.150 141 E CA -0.088 56.446 56.400 0.223 0.000 0.942 141 E CB 0.445 30.237 29.700 0.153 0.000 0.979 141 E HN 0.496 nan 8.360 nan 0.000 0.447 142 A N 1.184 124.073 122.820 0.115 0.000 2.346 142 A HA 0.386 4.707 4.320 0.000 0.000 0.252 142 A C 0.251 177.862 177.584 0.045 0.000 1.089 142 A CA 0.064 52.146 52.037 0.074 0.000 0.797 142 A CB 0.273 19.304 19.000 0.052 0.000 1.047 142 A HN 0.601 nan 8.150 nan 0.000 0.494 143 S N -0.747 114.959 115.700 0.010 0.000 2.697 143 S HA 0.833 5.303 4.470 0.000 0.000 0.289 143 S C -0.602 173.987 174.600 -0.018 0.000 1.149 143 S CA -0.585 57.607 58.200 -0.013 0.000 0.850 143 S CB 1.691 64.861 63.200 -0.051 0.000 1.151 143 S HN 0.774 nan 8.310 nan 0.000 0.491 144 T N 1.058 115.603 114.554 -0.016 0.000 2.881 144 T HA 0.532 4.882 4.350 0.000 0.000 0.290 144 T C -1.317 173.385 174.700 0.004 0.000 1.000 144 T CA -0.474 61.630 62.100 0.006 0.000 0.978 144 T CB 1.546 70.429 68.868 0.026 0.000 0.997 144 T HN 0.722 nan 8.240 nan 0.000 0.443 145 E N 3.290 123.486 120.200 -0.007 0.000 2.179 145 E HA 0.544 4.894 4.350 0.000 0.000 0.275 145 E C -0.884 175.701 176.600 -0.026 0.000 0.945 145 E CA -0.724 55.654 56.400 -0.036 0.000 0.792 145 E CB 1.324 30.968 29.700 -0.094 0.000 1.125 145 E HN 0.542 nan 8.360 nan 0.000 0.397 146 M N 5.420 125.007 119.600 -0.023 0.000 2.129 146 M HA 0.312 4.792 4.480 0.000 0.000 0.348 146 M C -1.820 174.371 176.300 -0.183 0.000 1.116 146 M CA -0.683 54.540 55.300 -0.129 0.000 1.022 146 M CB 0.477 33.093 32.600 0.027 0.000 1.599 146 M HN 0.469 nan 8.290 nan 0.000 0.449 147 L N 6.725 127.684 121.223 -0.440 0.000 2.329 147 L HA 0.595 4.935 4.340 0.000 0.000 0.279 147 L C -1.156 175.586 176.870 -0.213 0.000 1.014 147 L CA -0.487 54.110 54.840 -0.404 0.000 0.814 147 L CB 1.544 43.190 42.059 -0.689 0.000 1.257 147 L HN 0.623 nan 8.230 nan 0.000 0.424 148 Y N 1.133 121.307 120.300 -0.209 0.000 2.492 148 Y HA 0.807 5.357 4.550 0.000 0.000 0.346 148 Y C -2.949 172.886 175.900 -0.108 0.000 0.997 148 Y CA -3.543 54.479 58.100 -0.132 0.000 1.025 148 Y CB 0.763 39.162 38.460 -0.102 0.000 1.263 148 Y HN 0.348 nan 8.280 nan 0.000 0.454 149 P HA 0.412 nan 4.420 nan 0.000 0.269 149 P C -0.985 176.298 177.300 -0.029 0.000 1.215 149 P CA 0.137 63.201 63.100 -0.061 0.000 0.780 149 P CB 0.854 32.559 31.700 0.009 0.000 0.898 150 A N 1.684 124.462 122.820 -0.071 0.000 2.541 150 A HA 0.323 4.644 4.320 0.000 0.000 0.285 150 A C -0.271 177.301 177.584 -0.020 0.000 1.058 150 A CA -0.406 51.613 52.037 -0.031 0.000 0.886 150 A CB 0.193 19.145 19.000 -0.080 0.000 1.411 150 A HN 0.609 nan 8.150 nan 0.000 0.403 151 D N 1.658 122.062 120.400 0.006 0.000 2.692 151 D HA -0.231 4.409 4.640 0.000 0.000 0.233 151 D C 1.320 177.633 176.300 0.021 0.000 1.172 151 D CA 2.866 56.874 54.000 0.013 0.000 0.636 151 D CB -0.718 40.090 40.800 0.013 0.000 1.028 151 D HN 2.110 nan 8.370 nan 0.000 0.419 152 G N -1.636 107.180 108.800 0.027 0.000 2.284 152 G HA2 -0.219 3.741 3.960 0.000 0.000 0.230 152 G HA3 -0.219 3.741 3.960 0.000 0.000 0.230 152 G C 0.590 175.558 174.900 0.114 0.000 1.021 152 G CA 0.440 45.577 45.100 0.061 0.000 0.619 152 G HN 0.857 nan 8.290 nan 0.000 0.510 153 G N -0.793 108.028 108.800 0.035 0.000 3.016 153 G HA2 0.736 4.696 3.960 0.000 0.000 0.270 153 G HA3 0.736 4.696 3.960 0.000 0.000 0.270 153 G C -0.667 174.031 174.900 -0.337 0.000 1.352 153 G CA -0.905 44.155 45.100 -0.067 0.000 1.060 153 G HN 0.654 nan 8.290 nan 0.000 0.538 154 L N 0.002 120.887 121.223 -0.564 0.000 2.334 154 L HA 0.524 4.864 4.340 0.000 0.000 0.276 154 L C -0.186 176.504 176.870 -0.300 0.000 1.014 154 L CA -0.600 53.929 54.840 -0.518 0.000 0.815 154 L CB 2.173 43.776 42.059 -0.760 0.000 1.268 154 L HN 0.499 nan 8.230 nan 0.000 0.428 155 E N 0.571 120.431 120.200 -0.566 0.000 2.221 155 E HA 0.652 5.002 4.350 0.000 0.000 0.268 155 E C -0.567 175.708 176.600 -0.542 0.000 0.933 155 E CA -0.691 55.353 56.400 -0.593 0.000 0.809 155 E CB 2.523 31.743 29.700 -0.801 0.000 1.190 155 E HN 0.721 nan 8.360 nan 0.000 0.406 156 G N 1.617 110.301 108.800 -0.193 0.000 2.617 156 G HA2 0.531 4.491 3.960 0.000 0.000 0.306 156 G HA3 0.531 4.491 3.960 0.000 0.000 0.306 156 G C -0.905 174.001 174.900 0.010 0.000 1.360 156 G CA -0.566 44.515 45.100 -0.031 0.000 0.983 156 G HN 0.147 nan 8.290 nan 0.000 0.496 157 R N 0.379 120.914 120.500 0.058 0.000 2.621 157 R HA 0.830 5.170 4.340 0.000 0.000 0.292 157 R C -0.987 175.312 176.300 -0.002 0.000 0.969 157 R CA -0.797 55.328 56.100 0.042 0.000 0.887 157 R CB 1.902 32.258 30.300 0.094 0.000 1.180 157 R HN 0.579 nan 8.270 nan 0.000 0.450 158 S N 0.755 116.433 115.700 -0.036 0.000 2.565 158 S HA 0.452 4.922 4.470 0.000 0.000 0.269 158 S C -1.895 172.665 174.600 -0.067 0.000 1.153 158 S CA -0.728 57.439 58.200 -0.054 0.000 0.835 158 S CB 1.505 64.648 63.200 -0.095 0.000 1.122 158 S HN 0.462 nan 8.310 nan 0.000 0.462 159 D N 2.380 122.746 120.400 -0.056 0.000 2.498 159 D HA 0.542 5.182 4.640 0.000 0.000 0.247 159 D C -0.763 175.509 176.300 -0.047 0.000 1.070 159 D CA -0.299 53.670 54.000 -0.052 0.000 0.842 159 D CB 1.789 42.574 40.800 -0.026 0.000 1.361 159 D HN 0.478 nan 8.370 nan 0.000 0.484 160 M N 0.707 120.289 119.600 -0.031 0.000 2.619 160 M HA 0.619 5.099 4.480 0.000 0.000 0.297 160 M C -1.070 175.379 176.300 0.247 0.000 1.229 160 M CA -0.935 54.397 55.300 0.054 0.000 0.860 160 M CB 2.736 35.251 32.600 -0.142 0.000 1.741 160 M HN 0.380 nan 8.290 nan 0.000 0.462 161 A N 2.473 125.523 122.820 0.383 0.000 2.363 161 A HA 0.651 4.971 4.320 0.000 0.000 0.296 161 A C -1.495 176.356 177.584 0.446 0.000 1.237 161 A CA -0.542 51.692 52.037 0.328 0.000 0.773 161 A CB 0.675 19.707 19.000 0.054 0.000 1.153 161 A HN 0.660 nan 8.150 nan 0.000 0.473 162 L N 2.317 123.692 121.223 0.255 0.000 2.313 162 L HA 0.328 4.668 4.340 0.000 0.000 0.282 162 L C 0.383 177.228 176.870 -0.041 0.000 1.092 162 L CA 0.114 54.812 54.840 -0.238 0.000 0.831 162 L CB 0.341 42.050 42.059 -0.583 0.000 1.159 162 L HN 0.628 nan 8.230 nan 0.000 0.442 163 K N 5.323 125.664 120.400 -0.098 0.000 2.401 163 K HA 0.335 4.656 4.320 0.000 0.000 0.278 163 K C -0.871 175.603 176.600 -0.210 0.000 1.018 163 K CA 0.085 56.251 56.287 -0.202 0.000 0.981 163 K CB 0.481 32.901 32.500 -0.133 0.000 0.933 163 K HN 0.562 nan 8.250 nan 0.000 0.477 164 L N 2.261 123.348 121.223 -0.227 0.000 2.333 164 L HA 0.362 4.702 4.340 0.000 0.000 0.269 164 L C -0.208 176.586 176.870 -0.126 0.000 1.010 164 L CA -1.445 53.307 54.840 -0.146 0.000 0.818 164 L CB 1.834 43.830 42.059 -0.104 0.000 1.306 164 L HN 0.264 nan 8.230 nan 0.000 0.430 165 V N 2.021 121.881 119.914 -0.090 0.000 2.493 165 V HA 0.184 4.304 4.120 0.000 0.000 0.292 165 V C 1.088 177.145 176.094 -0.062 0.000 1.016 165 V CA 1.793 64.051 62.300 -0.070 0.000 1.097 165 V CB 0.368 32.158 31.823 -0.055 0.000 0.947 165 V HN 1.116 nan 8.190 nan 0.000 0.479 166 G N 3.890 112.655 108.800 -0.059 0.000 2.159 166 G HA2 0.061 4.021 3.960 0.000 0.000 0.227 166 G HA3 0.061 4.021 3.960 0.000 0.000 0.227 166 G C 1.018 175.882 174.900 -0.060 0.000 0.986 166 G CA 0.203 45.273 45.100 -0.049 0.000 0.651 166 G HN 2.150 nan 8.290 nan 0.000 0.523 167 G N -1.306 107.438 108.800 -0.093 0.000 2.179 167 G HA2 0.165 4.125 3.960 0.000 0.000 0.260 167 G HA3 0.165 4.125 3.960 0.000 0.000 0.260 167 G C 1.536 176.340 174.900 -0.159 0.000 0.977 167 G CA 1.095 46.126 45.100 -0.116 0.000 0.641 167 G HN 2.084 nan 8.290 nan 0.000 0.533 168 G N -1.125 107.590 108.800 -0.142 0.000 2.588 168 G HA2 0.576 4.536 3.960 0.000 0.000 0.278 168 G HA3 0.576 4.536 3.960 0.000 0.000 0.278 168 G C -0.559 174.169 174.900 -0.286 0.000 1.307 168 G CA -0.277 44.752 45.100 -0.119 0.000 1.016 168 G HN 0.563 nan 8.290 nan 0.000 0.503 169 H N -1.883 117.199 119.070 0.020 0.000 2.717 169 H HA 0.477 5.033 4.556 0.000 0.000 0.366 169 H C -0.907 174.450 175.328 0.048 0.000 1.132 169 H CA -0.624 55.441 56.048 0.029 0.000 1.180 169 H CB 2.274 32.062 29.762 0.044 0.000 1.678 169 H HN 0.422 nan 8.280 nan 0.000 0.537 170 L N 3.998 125.331 121.223 0.184 0.000 2.296 170 L HA 0.474 4.814 4.340 0.000 0.000 0.286 170 L C -1.424 175.601 176.870 0.258 0.000 1.023 170 L CA -0.463 54.493 54.840 0.194 0.000 0.812 170 L CB 0.628 42.792 42.059 0.176 0.000 1.223 170 L HN 0.515 nan 8.230 nan 0.000 0.421 171 I N 4.564 125.268 120.570 0.223 0.000 2.460 171 I HA 0.477 4.647 4.170 0.000 0.000 0.298 171 I C -0.040 176.141 176.117 0.106 0.000 0.989 171 I CA -0.422 60.982 61.300 0.173 0.000 1.173 171 I CB 1.274 39.334 38.000 0.099 0.000 1.338 171 I HN 0.861 nan 8.210 nan 0.000 0.456 172 C N 3.897 123.197 119.300 -0.000 0.000 2.889 172 C HA 0.661 5.121 4.460 0.000 0.000 0.307 172 C C -0.389 174.500 174.990 -0.167 0.000 1.251 172 C CA -0.876 58.004 59.018 -0.230 0.000 1.593 172 C CB 1.987 29.268 27.740 -0.766 0.000 2.104 172 C HN 0.889 nan 8.230 nan 0.000 0.476 173 N N 0.873 119.469 118.700 -0.174 0.000 2.362 173 N HA 0.661 5.401 4.740 0.000 0.000 0.298 173 N C -1.974 173.451 175.510 -0.142 0.000 1.048 173 N CA -0.267 52.710 53.050 -0.122 0.000 0.858 173 N CB 1.505 39.947 38.487 -0.075 0.000 1.218 173 N HN 0.746 nan 8.380 nan 0.000 0.488 174 L N 2.699 123.845 121.223 -0.128 0.000 2.325 174 L HA 0.458 4.798 4.340 0.000 0.000 0.281 174 L C -0.137 176.678 176.870 -0.093 0.000 1.004 174 L CA -0.374 54.387 54.840 -0.131 0.000 0.823 174 L CB 1.623 43.576 42.059 -0.177 0.000 1.236 174 L HN 0.430 nan 8.230 nan 0.000 0.415 175 K N 2.363 122.715 120.400 -0.080 0.000 2.307 175 K HA 0.759 5.079 4.320 0.000 0.000 0.263 175 K C -0.921 175.616 176.600 -0.105 0.000 0.973 175 K CA -0.569 55.680 56.287 -0.063 0.000 0.846 175 K CB 1.752 34.232 32.500 -0.034 0.000 1.100 175 K HN 0.503 nan 8.250 nan 0.000 0.438 176 T N 0.847 115.305 114.554 -0.160 0.000 2.886 176 T HA 0.345 4.695 4.350 0.000 0.000 0.292 176 T C -0.506 173.969 174.700 -0.374 0.000 1.012 176 T CA -0.793 61.124 62.100 -0.305 0.000 0.982 176 T CB 1.796 70.369 68.868 -0.491 0.000 1.018 176 T HN 0.310 nan 8.240 nan 0.000 0.451 177 T N 2.877 117.219 114.554 -0.355 0.000 2.786 177 T HA 0.494 4.844 4.350 0.000 0.000 0.283 177 T C -1.150 173.388 174.700 -0.270 0.000 0.992 177 T CA -0.517 61.426 62.100 -0.262 0.000 0.954 177 T CB 0.239 69.043 68.868 -0.106 0.000 0.934 177 T HN 0.452 nan 8.240 nan 0.000 0.440 178 Y N 2.443 122.765 120.300 0.037 0.000 2.331 178 Y HA 0.535 5.085 4.550 0.000 0.000 0.338 178 Y C 0.907 176.905 175.900 0.164 0.000 0.976 178 Y CA -1.051 57.157 58.100 0.180 0.000 1.137 178 Y CB 1.047 39.587 38.460 0.133 0.000 1.172 178 Y HN 0.294 nan 8.280 nan 0.000 0.478 179 R N 1.664 122.419 120.500 0.426 0.000 2.494 179 R HA 0.513 4.854 4.340 0.000 0.000 0.305 179 R C -0.525 175.999 176.300 0.373 0.000 0.959 179 R CA -0.828 55.471 56.100 0.331 0.000 0.864 179 R CB 2.185 32.595 30.300 0.183 0.000 1.159 179 R HN 0.561 nan 8.270 nan 0.000 0.446 180 S N 0.888 116.763 115.700 0.292 0.000 2.610 180 S HA 0.181 4.651 4.470 0.000 0.000 0.273 180 S C 0.742 175.356 174.600 0.024 0.000 1.274 180 S CA -0.444 57.774 58.200 0.030 0.000 1.023 180 S CB 0.890 63.925 63.200 -0.275 0.000 0.962 180 S HN 0.555 nan 8.310 nan 0.000 0.523 181 K N 1.187 121.575 120.400 -0.020 0.000 2.361 181 K HA 0.152 4.472 4.320 0.000 0.000 0.194 181 K C 0.214 176.789 176.600 -0.041 0.000 1.032 181 K CA 0.138 56.416 56.287 -0.016 0.000 1.048 181 K CB 0.232 32.727 32.500 -0.009 0.000 0.842 181 K HN 0.388 nan 8.250 nan 0.000 0.526 182 K N 2.692 123.040 120.400 -0.086 0.000 2.276 182 K HA 0.132 4.453 4.320 0.000 0.000 0.283 182 K C -2.474 174.084 176.600 -0.069 0.000 1.044 182 K CA -2.201 54.034 56.287 -0.086 0.000 0.944 182 K CB 0.794 33.212 32.500 -0.137 0.000 1.012 182 K HN -0.193 nan 8.250 nan 0.000 0.472 183 P HA -0.081 nan 4.420 nan 0.000 0.262 183 P C -0.108 177.170 177.300 -0.036 0.000 1.182 183 P CA 0.185 63.267 63.100 -0.029 0.000 0.761 183 P CB 1.054 32.743 31.700 -0.019 0.000 0.795 184 A N 5.490 128.297 122.820 -0.022 0.000 1.927 184 A HA -0.266 4.054 4.320 0.000 0.000 0.220 184 A C 1.997 179.569 177.584 -0.020 0.000 1.185 184 A CA 2.337 54.365 52.037 -0.016 0.000 0.639 184 A CB -1.104 17.900 19.000 0.008 0.000 0.820 184 A HN 0.698 nan 8.150 nan 0.000 0.451 185 K N -0.854 119.536 120.400 -0.016 0.000 2.286 185 K HA -0.168 4.153 4.320 0.000 0.000 0.203 185 K C 0.482 177.069 176.600 -0.022 0.000 1.045 185 K CA 1.704 57.982 56.287 -0.015 0.000 0.935 185 K CB -0.387 32.106 32.500 -0.011 0.000 0.737 185 K HN 0.362 nan 8.250 nan 0.000 0.460 186 N N 0.569 119.249 118.700 -0.034 0.000 2.276 186 N HA 0.178 4.918 4.740 0.000 0.000 0.212 186 N C -0.787 174.684 175.510 -0.065 0.000 1.127 186 N CA 0.188 53.212 53.050 -0.043 0.000 0.834 186 N CB 0.375 38.837 38.487 -0.042 0.000 1.014 186 N HN 0.173 nan 8.380 nan 0.000 0.491 187 L N 0.639 121.823 121.223 -0.065 0.000 2.362 187 L HA 0.346 4.687 4.340 0.000 0.000 0.275 187 L C 0.186 177.029 176.870 -0.044 0.000 0.998 187 L CA -0.975 53.815 54.840 -0.083 0.000 0.820 187 L CB 2.096 44.087 42.059 -0.114 0.000 1.270 187 L HN -0.229 nan 8.230 nan 0.000 0.415 188 K N 4.463 124.835 120.400 -0.047 0.000 2.219 188 K HA 0.335 4.656 4.320 0.000 0.000 0.280 188 K C -0.407 176.182 176.600 -0.018 0.000 1.104 188 K CA -0.197 56.074 56.287 -0.027 0.000 0.925 188 K CB 0.362 32.845 32.500 -0.029 0.000 1.261 188 K HN 0.378 nan 8.250 nan 0.000 0.445 189 M N 6.419 126.024 119.600 0.009 0.000 2.238 189 M HA 0.147 4.628 4.480 0.000 0.000 0.350 189 M C -1.824 174.490 176.300 0.025 0.000 1.321 189 M CA -1.802 53.517 55.300 0.032 0.000 1.097 189 M CB 0.181 32.805 32.600 0.039 0.000 1.713 189 M HN 0.557 nan 8.290 nan 0.000 0.455 190 P HA 0.273 nan 4.420 nan 0.000 0.277 190 P C 0.138 177.519 177.300 0.135 0.000 1.276 190 P CA -0.311 62.817 63.100 0.047 0.000 0.788 190 P CB 0.501 32.161 31.700 -0.066 0.000 1.114 191 G N -0.782 108.175 108.800 0.262 0.000 2.535 191 G HA2 0.338 4.298 3.960 0.000 0.000 0.282 191 G HA3 0.338 4.298 3.960 0.000 0.000 0.282 191 G C -0.477 174.607 174.900 0.307 0.000 1.350 191 G CA -0.671 44.576 45.100 0.245 0.000 1.039 191 G HN 0.360 nan 8.290 nan 0.000 0.509 192 V N 0.952 120.989 119.914 0.204 0.000 2.529 192 V HA 0.332 4.453 4.120 0.000 0.000 0.292 192 V C -0.009 176.183 176.094 0.164 0.000 1.028 192 V CA 0.527 62.895 62.300 0.112 0.000 1.074 192 V CB -0.906 30.938 31.823 0.036 0.000 0.958 192 V HN 0.683 nan 8.190 nan 0.000 0.481 193 Y N 4.331 124.485 120.300 -0.244 0.000 2.818 193 Y HA 0.827 5.377 4.550 0.000 0.000 0.322 193 Y C -1.666 173.810 175.900 -0.707 0.000 1.323 193 Y CA -2.173 55.716 58.100 -0.353 0.000 1.090 193 Y CB 1.465 39.849 38.460 -0.128 0.000 1.328 193 Y HN 0.394 nan 8.280 nan 0.000 0.482 194 Y N -0.337 120.004 120.300 0.069 0.000 2.524 194 Y HA 0.697 5.247 4.550 0.000 0.000 0.347 194 Y C -1.200 174.702 175.900 0.003 0.000 1.005 194 Y CA -1.415 56.667 58.100 -0.031 0.000 1.025 194 Y CB 2.571 41.055 38.460 0.039 0.000 1.275 194 Y HN 0.528 nan 8.280 nan 0.000 0.460 195 V N 3.131 123.086 119.914 0.068 0.000 2.447 195 V HA 0.252 4.372 4.120 0.000 0.000 0.292 195 V C -1.031 175.070 176.094 0.012 0.000 1.021 195 V CA -0.999 61.309 62.300 0.014 0.000 0.850 195 V CB 1.455 33.236 31.823 -0.069 0.000 1.005 195 V HN 0.724 nan 8.190 nan 0.000 0.426 196 D N 5.545 125.955 120.400 0.017 0.000 2.264 196 D HA 0.515 5.155 4.640 0.000 0.000 0.250 196 D C -0.020 176.271 176.300 -0.015 0.000 1.113 196 D CA -0.168 53.835 54.000 0.005 0.000 0.871 196 D CB 1.534 42.341 40.800 0.012 0.000 1.167 196 D HN 0.567 nan 8.370 nan 0.000 0.447 197 R N 0.994 121.481 120.500 -0.021 0.000 2.771 197 R HA 0.699 5.039 4.340 0.000 0.000 0.274 197 R C -0.554 175.740 176.300 -0.010 0.000 0.987 197 R CA -1.185 54.896 56.100 -0.031 0.000 0.908 197 R CB 2.203 32.465 30.300 -0.064 0.000 1.213 197 R HN 0.227 nan 8.270 nan 0.000 0.468 198 R N 2.015 122.513 120.500 -0.003 0.000 2.502 198 R HA 0.411 4.752 4.340 0.000 0.000 0.298 198 R C -1.746 174.574 176.300 0.033 0.000 1.018 198 R CA -0.585 55.535 56.100 0.033 0.000 0.899 198 R CB 1.420 31.754 30.300 0.056 0.000 1.181 198 R HN 0.763 nan 8.270 nan 0.000 0.444 199 L N 3.654 124.916 121.223 0.065 0.000 2.298 199 L HA 0.520 4.861 4.340 0.000 0.000 0.284 199 L C -1.041 175.921 176.870 0.154 0.000 1.013 199 L CA -0.252 54.638 54.840 0.082 0.000 0.824 199 L CB 1.392 43.490 42.059 0.064 0.000 1.221 199 L HN 0.765 nan 8.230 nan 0.000 0.418 200 E N 3.653 123.939 120.200 0.143 0.000 2.191 200 E HA 0.289 4.639 4.350 0.000 0.000 0.263 200 E C -1.049 175.616 176.600 0.109 0.000 0.881 200 E CA -0.953 55.530 56.400 0.139 0.000 0.757 200 E CB 1.849 31.629 29.700 0.132 0.000 1.147 200 E HN 0.360 nan 8.360 nan 0.000 0.414 201 R N 4.237 124.790 120.500 0.087 0.000 2.399 201 R HA 0.037 4.377 4.340 0.000 0.000 0.324 201 R C 0.356 176.655 176.300 -0.001 0.000 1.030 201 R CA 0.265 56.379 56.100 0.023 0.000 0.984 201 R CB 0.001 30.307 30.300 0.010 0.000 0.961 201 R HN 0.565 nan 8.270 nan 0.000 0.433 202 I N 2.874 123.431 120.570 -0.022 0.000 2.364 202 I HA 0.082 4.252 4.170 0.000 0.000 0.241 202 I C 0.637 176.731 176.117 -0.038 0.000 1.082 202 I CA 1.077 62.361 61.300 -0.025 0.000 1.401 202 I CB -0.803 37.180 38.000 -0.028 0.000 1.126 202 I HN 0.588 nan 8.210 nan 0.000 0.429 203 K N 1.492 121.858 120.400 -0.056 0.000 2.422 203 K HA 0.416 4.736 4.320 0.000 0.000 0.251 203 K C -1.216 175.341 176.600 -0.072 0.000 0.933 203 K CA -0.445 55.821 56.287 -0.034 0.000 0.798 203 K CB 2.274 34.785 32.500 0.018 0.000 1.238 203 K HN 0.218 nan 8.250 nan 0.000 0.428 204 E N 1.764 121.938 120.200 -0.044 0.000 2.383 204 E HA 0.790 5.140 4.350 0.000 0.000 0.275 204 E C -1.639 174.962 176.600 0.003 0.000 0.918 204 E CA -1.474 54.884 56.400 -0.070 0.000 0.764 204 E CB 2.088 31.704 29.700 -0.139 0.000 1.252 204 E HN 0.581 nan 8.360 nan 0.000 0.449 205 A N 1.694 124.528 122.820 0.023 0.000 2.604 205 A HA 0.496 4.816 4.320 0.000 0.000 0.295 205 A C -1.215 176.369 177.584 0.000 0.000 1.067 205 A CA -0.697 51.351 52.037 0.018 0.000 0.683 205 A CB 0.966 19.982 19.000 0.026 0.000 1.281 205 A HN 0.765 nan 8.150 nan 0.000 0.407 206 D N 2.121 122.509 120.400 -0.020 0.000 2.904 206 D HA -0.117 4.523 4.640 0.000 0.000 0.231 206 D C -0.478 175.803 176.300 -0.032 0.000 1.185 206 D CA 1.447 55.433 54.000 -0.023 0.000 0.783 206 D CB -0.588 40.204 40.800 -0.014 0.000 0.961 206 D HN 0.741 nan 8.370 nan 0.000 0.409 207 K N 0.539 120.912 120.400 -0.045 0.000 3.490 207 K HA -0.253 4.067 4.320 0.000 0.000 0.273 207 K C 0.561 177.117 176.600 -0.074 0.000 0.916 207 K CA 1.375 57.626 56.287 -0.060 0.000 0.718 207 K CB -1.669 30.796 32.500 -0.057 0.000 1.477 207 K HN 0.791 nan 8.250 nan 0.000 0.452 208 E N -2.496 117.646 120.200 -0.096 0.000 2.539 208 E HA -0.293 4.057 4.350 0.000 0.000 0.253 208 E C 0.686 177.208 176.600 -0.131 0.000 1.145 208 E CA 1.240 57.539 56.400 -0.168 0.000 0.738 208 E CB -1.817 27.780 29.700 -0.172 0.000 1.308 208 E HN 0.778 nan 8.360 nan 0.000 0.409 209 T N -2.849 111.677 114.554 -0.047 0.000 3.129 209 T HA 0.062 4.412 4.350 0.000 0.000 0.251 209 T C 0.090 174.825 174.700 0.059 0.000 1.117 209 T CA 0.295 62.406 62.100 0.018 0.000 1.034 209 T CB 0.001 68.892 68.868 0.038 0.000 0.968 209 T HN 0.366 nan 8.240 nan 0.000 0.526 210 Y N 0.459 120.670 120.300 -0.149 0.000 2.396 210 Y HA 0.579 5.129 4.550 0.000 0.000 0.332 210 Y C -1.806 173.929 175.900 -0.276 0.000 1.034 210 Y CA -1.257 56.744 58.100 -0.166 0.000 1.057 210 Y CB 1.936 40.330 38.460 -0.109 0.000 1.220 210 Y HN -0.052 nan 8.280 nan 0.000 0.440 211 V N 5.727 125.087 119.914 -0.923 0.000 2.808 211 V HA 0.370 4.490 4.120 0.000 0.000 0.308 211 V C -1.097 174.532 176.094 -0.775 0.000 1.099 211 V CA -0.993 60.834 62.300 -0.789 0.000 0.920 211 V CB 2.116 33.319 31.823 -1.034 0.000 1.014 211 V HN 0.754 nan 8.190 nan 0.000 0.425 212 E N 3.199 123.112 120.200 -0.478 0.000 2.166 212 E HA 0.569 4.919 4.350 0.000 0.000 0.275 212 E C -0.970 175.517 176.600 -0.189 0.000 0.941 212 E CA -0.510 55.707 56.400 -0.305 0.000 0.784 212 E CB 2.573 32.185 29.700 -0.147 0.000 1.115 212 E HN 0.571 nan 8.360 nan 0.000 0.399 213 Q N 1.693 121.409 119.800 -0.140 0.000 2.375 213 Q HA 0.355 4.695 4.340 0.000 0.000 0.271 213 Q C -1.620 174.404 176.000 0.039 0.000 1.074 213 Q CA -0.812 54.962 55.803 -0.047 0.000 0.808 213 Q CB 2.064 30.763 28.738 -0.065 0.000 1.327 213 Q HN 0.554 nan 8.270 nan 0.000 0.441 214 H N 0.873 119.925 119.070 -0.031 0.000 2.806 214 H HA 0.455 5.011 4.556 0.000 0.000 0.367 214 H C -1.797 173.529 175.328 -0.003 0.000 1.136 214 H CA -0.450 55.582 56.048 -0.027 0.000 1.178 214 H CB 1.728 31.475 29.762 -0.024 0.000 1.718 214 H HN 0.570 nan 8.280 nan 0.000 0.540 215 E N 4.417 124.222 120.200 -0.658 0.000 2.275 215 E HA 0.442 4.793 4.350 0.000 0.000 0.270 215 E C -1.741 174.562 176.600 -0.495 0.000 0.882 215 E CA -1.011 55.149 56.400 -0.400 0.000 0.758 215 E CB 2.510 32.094 29.700 -0.194 0.000 1.195 215 E HN 0.390 nan 8.360 nan 0.000 0.419 216 V N 2.996 122.775 119.914 -0.226 0.000 2.459 216 V HA 0.882 5.002 4.120 0.000 0.000 0.295 216 V C -1.199 174.864 176.094 -0.052 0.000 1.029 216 V CA -0.122 62.123 62.300 -0.092 0.000 0.874 216 V CB 1.253 33.091 31.823 0.025 0.000 0.985 216 V HN 0.748 nan 8.190 nan 0.000 0.438 217 A N 5.831 128.629 122.820 -0.037 0.000 2.375 217 A HA 0.805 5.126 4.320 0.000 0.000 0.295 217 A C -1.438 176.118 177.584 -0.047 0.000 1.066 217 A CA -0.460 51.550 52.037 -0.045 0.000 0.722 217 A CB 1.936 20.899 19.000 -0.060 0.000 1.206 217 A HN 0.999 nan 8.150 nan 0.000 0.435 218 V N 2.364 122.250 119.914 -0.046 0.000 2.447 218 V HA 0.613 4.733 4.120 0.000 0.000 0.292 218 V C 0.570 176.629 176.094 -0.058 0.000 1.021 218 V CA -0.363 61.906 62.300 -0.052 0.000 0.850 218 V CB 1.270 33.085 31.823 -0.012 0.000 1.005 218 V HN 1.278 nan 8.190 nan 0.000 0.426 219 A N 6.212 128.948 122.820 -0.139 0.000 2.388 219 A HA 0.842 5.162 4.320 0.000 0.000 0.257 219 A C 0.281 177.854 177.584 -0.017 0.000 1.095 219 A CA -0.255 51.739 52.037 -0.071 0.000 0.791 219 A CB 0.439 19.271 19.000 -0.281 0.000 1.029 219 A HN 1.004 nan 8.150 nan 0.000 0.489 220 R N 1.038 121.598 120.500 0.100 0.000 2.799 220 R HA 0.608 4.948 4.340 0.000 0.000 0.270 220 R C -1.635 174.771 176.300 0.177 0.000 1.010 220 R CA -0.795 55.356 56.100 0.086 0.000 0.916 220 R CB 0.975 31.345 30.300 0.116 0.000 1.228 220 R HN 0.589 nan 8.270 nan 0.000 0.469 221 Y N -0.112 120.311 120.300 0.204 0.000 2.354 221 Y HA 0.266 4.816 4.550 0.000 0.000 0.322 221 Y C 0.763 176.788 175.900 0.208 0.000 1.253 221 Y CA -0.948 57.300 58.100 0.247 0.000 1.272 221 Y CB 1.486 40.032 38.460 0.144 0.000 1.255 221 Y HN 0.585 nan 8.280 nan 0.000 0.500 222 C N 3.280 122.832 119.300 0.419 0.000 2.523 222 C HA -0.076 4.385 4.460 0.000 0.000 0.406 222 C C 0.879 175.933 174.990 0.107 0.000 1.449 222 C CA -0.391 58.709 59.018 0.137 0.000 1.588 222 C CB -1.286 26.494 27.740 0.068 0.000 2.514 222 C HN 0.925 nan 8.230 nan 0.000 0.606 223 D N 3.691 124.121 120.400 0.050 0.000 2.305 223 D HA 0.093 4.733 4.640 0.000 0.000 0.206 223 D C 0.437 176.751 176.300 0.024 0.000 0.974 223 D CA 0.270 54.298 54.000 0.047 0.000 0.871 223 D CB -0.263 40.555 40.800 0.030 0.000 0.947 223 D HN 0.583 nan 8.370 nan 0.000 0.516 224 L N 2.242 123.468 121.223 0.005 0.000 2.483 224 L HA 0.197 4.537 4.340 0.000 0.000 0.276 224 L C -1.634 175.238 176.870 0.003 0.000 1.213 224 L CA -1.625 53.213 54.840 -0.004 0.000 0.843 224 L CB -0.392 41.656 42.059 -0.019 0.000 1.107 224 L HN -0.048 nan 8.230 nan 0.000 0.487 225 P HA 0.020 nan 4.420 nan 0.000 0.267 225 P C -0.611 176.688 177.300 -0.001 0.000 1.205 225 P CA -0.103 62.998 63.100 0.001 0.000 0.765 225 P CB 1.097 32.797 31.700 -0.000 0.000 0.828 226 S N 2.133 117.832 115.700 -0.002 0.000 2.565 226 S HA 0.279 4.749 4.470 0.000 0.000 0.290 226 S C 0.485 175.082 174.600 -0.005 0.000 1.150 226 S CA -0.737 57.461 58.200 -0.004 0.000 1.058 226 S CB 0.680 63.877 63.200 -0.005 0.000 1.032 226 S HN 0.337 nan 8.310 nan 0.000 0.510 227 K N 3.271 123.668 120.400 -0.005 0.000 2.498 227 K HA 0.382 4.702 4.320 0.000 0.000 0.207 227 K C -0.485 176.112 176.600 -0.006 0.000 1.033 227 K CA 0.003 56.287 56.287 -0.005 0.000 1.138 227 K CB 0.098 32.596 32.500 -0.005 0.000 0.860 227 K HN 0.546 nan 8.250 nan 0.000 0.490 228 L N 0.000 121.219 121.223 -0.007 0.000 2.949 228 L HA 0.000 4.340 4.340 0.000 0.000 0.249 228 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 228 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 228 L HN 0.000 nan 8.230 nan 0.000 0.502