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 2z9s_1_C DATA FIRST_RESID 3 DATA SEQUENCE SGNAKIGHPA PSFKATAVMP DGQFKDISLS DYKGKYVVFF FYPLDFTFVS DATA SEQUENCE PTEIIAFSDR AEEFKKLNCQ VIGASVDSHF CHLAWINTPK KQGGLGPMNI DATA SEQUENCE PLVSDPKRTI AQDYGVLKAD EGISFRGLFI IDDKGILRQI TINDLPVGRS DATA SEQUENCE VDEILRLVQA FQFTDKHGEV CPAGWKPGSD TIKPDVNKSK EYFSKQK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.651 174.600 0.085 0.000 1.055 3 S CA 0.000 58.266 58.200 0.110 0.000 1.107 3 S CB 0.000 63.305 63.200 0.174 0.000 0.593 4 G N 3.896 112.725 108.800 0.048 0.000 2.565 4 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.295 4 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.295 4 G C 0.342 175.231 174.900 -0.019 0.000 1.165 4 G CA 0.596 45.702 45.100 0.010 0.000 0.977 4 G HN 0.890 nan 8.290 nan 0.000 0.546 5 N N 1.876 120.532 118.700 -0.074 0.000 2.184 5 N HA 0.426 5.166 4.740 -0.000 0.000 0.206 5 N C 0.727 176.163 175.510 -0.124 0.000 1.151 5 N CA 0.750 53.746 53.050 -0.089 0.000 0.878 5 N CB 0.817 39.244 38.487 -0.100 0.000 1.014 5 N HN 0.931 nan 8.380 nan 0.000 0.512 6 A N 1.279 124.001 122.820 -0.163 0.000 2.362 6 A HA 0.434 4.754 4.320 -0.000 0.000 0.276 6 A C 0.030 177.639 177.584 0.043 0.000 1.153 6 A CA 0.090 52.037 52.037 -0.149 0.000 0.813 6 A CB 0.423 19.287 19.000 -0.227 0.000 1.081 6 A HN 0.025 nan 8.150 nan 0.000 0.507 7 K N 3.046 123.496 120.400 0.083 0.000 2.507 7 K HA 0.358 4.678 4.320 -0.000 0.000 0.251 7 K C -0.975 175.688 176.600 0.105 0.000 0.943 7 K CA -0.812 55.553 56.287 0.130 0.000 0.794 7 K CB 1.921 34.554 32.500 0.221 0.000 1.188 7 K HN 0.553 nan 8.250 nan 0.000 0.428 8 I N 2.233 122.846 120.570 0.072 0.000 2.668 8 I HA -0.038 4.132 4.170 -0.000 0.000 0.285 8 I C 1.418 177.490 176.117 -0.075 0.000 1.168 8 I CA 1.443 62.758 61.300 0.026 0.000 1.424 8 I CB -0.224 37.799 38.000 0.038 0.000 1.377 8 I HN 1.106 nan 8.210 nan 0.000 0.560 9 G N 5.358 114.100 108.800 -0.097 0.000 2.194 9 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.236 9 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.236 9 G C 0.267 174.998 174.900 -0.282 0.000 0.987 9 G CA -0.348 44.627 45.100 -0.208 0.000 0.635 9 G HN 0.640 nan 8.290 nan 0.000 0.520 10 H N 0.274 119.344 119.070 0.001 0.000 2.771 10 H HA 0.507 5.063 4.556 -0.000 0.000 0.367 10 H C -2.496 172.822 175.328 -0.017 0.000 1.172 10 H CA -2.107 53.935 56.048 -0.010 0.000 1.186 10 H CB 1.534 31.289 29.762 -0.012 0.000 1.790 10 H HN -0.015 nan 8.280 nan 0.000 0.556 11 P HA 0.019 nan 4.420 nan 0.000 0.264 11 P C -0.669 176.648 177.300 0.029 0.000 1.183 11 P CA 0.115 63.240 63.100 0.042 0.000 0.763 11 P CB 0.403 32.111 31.700 0.014 0.000 0.807 12 A N 5.775 128.613 122.820 0.029 0.000 2.440 12 A HA 0.326 4.646 4.320 -0.000 0.000 0.251 12 A C -1.984 175.605 177.584 0.007 0.000 1.089 12 A CA -1.219 50.837 52.037 0.032 0.000 0.779 12 A CB -1.113 17.974 19.000 0.144 0.000 1.022 12 A HN 0.423 nan 8.150 nan 0.000 0.492 13 P HA 0.028 nan 4.420 nan 0.000 0.255 13 P C 0.265 177.670 177.300 0.176 0.000 1.173 13 P CA 0.461 63.528 63.100 -0.055 0.000 0.780 13 P CB 0.202 31.729 31.700 -0.288 0.000 0.758 14 S N 3.961 119.707 115.700 0.077 0.000 2.576 14 S HA 0.553 5.023 4.470 -0.000 0.000 0.272 14 S C -0.138 174.542 174.600 0.133 0.000 1.352 14 S CA -0.196 58.011 58.200 0.012 0.000 1.021 14 S CB -0.157 63.003 63.200 -0.067 0.000 0.887 14 S HN 0.419 nan 8.310 nan 0.000 0.542 15 F N -2.127 117.799 119.950 -0.039 0.000 2.719 15 F HA 0.768 5.295 4.527 -0.001 0.000 0.309 15 F C -1.137 174.616 175.800 -0.078 0.000 1.138 15 F CA -1.214 56.756 58.000 -0.049 0.000 0.943 15 F CB 1.557 40.522 39.000 -0.058 0.000 1.304 15 F HN 0.769 nan 8.300 nan 0.000 0.445 16 K N 2.162 122.636 120.400 0.124 0.000 2.565 16 K HA 0.865 5.185 4.320 -0.000 0.000 0.249 16 K C -1.945 174.724 176.600 0.114 0.000 0.958 16 K CA -0.561 55.746 56.287 0.033 0.000 0.806 16 K CB 1.836 34.313 32.500 -0.039 0.000 1.194 16 K HN 1.323 nan 8.250 nan 0.000 0.434 17 A N 1.732 124.627 122.820 0.125 0.000 2.587 17 A HA 0.508 4.828 4.320 -0.000 0.000 0.293 17 A C -0.862 176.711 177.584 -0.019 0.000 1.087 17 A CA -0.704 51.353 52.037 0.034 0.000 0.692 17 A CB 1.599 20.621 19.000 0.037 0.000 1.291 17 A HN 0.649 nan 8.150 nan 0.000 0.407 18 T N 0.212 114.693 114.554 -0.120 0.000 2.851 18 T HA 0.635 4.985 4.350 -0.000 0.000 0.298 18 T C 0.160 174.796 174.700 -0.107 0.000 0.977 18 T CA 0.565 62.581 62.100 -0.140 0.000 1.126 18 T CB 0.351 69.021 68.868 -0.330 0.000 0.916 18 T HN 1.934 nan 8.240 nan 0.000 0.529 19 A N 3.675 126.506 122.820 0.020 0.000 2.387 19 A HA 0.777 5.097 4.320 -0.000 0.000 0.298 19 A C -0.580 177.120 177.584 0.194 0.000 1.165 19 A CA -0.872 51.212 52.037 0.079 0.000 0.814 19 A CB 1.786 20.840 19.000 0.090 0.000 1.357 19 A HN 0.827 nan 8.150 nan 0.000 0.443 20 V N 2.785 122.833 119.914 0.225 0.000 2.275 20 V HA 0.245 4.365 4.120 -0.000 0.000 0.272 20 V C -0.100 176.080 176.094 0.144 0.000 1.028 20 V CA -0.556 61.894 62.300 0.250 0.000 0.810 20 V CB 0.675 32.681 31.823 0.304 0.000 1.043 20 V HN 0.826 nan 8.190 nan 0.000 0.453 21 M N 6.785 126.445 119.600 0.100 0.000 2.245 21 M HA 0.161 4.641 4.480 -0.000 0.000 0.312 21 M C -0.657 175.670 176.300 0.045 0.000 1.070 21 M CA -2.051 53.289 55.300 0.067 0.000 1.162 21 M CB -0.027 32.603 32.600 0.051 0.000 1.448 21 M HN 0.240 nan 8.290 nan 0.000 0.446 22 P HA -0.189 nan 4.420 nan 0.000 0.217 22 P C 0.362 177.669 177.300 0.012 0.000 1.148 22 P CA 1.615 64.731 63.100 0.027 0.000 0.828 22 P CB -0.326 31.393 31.700 0.033 0.000 0.783 23 D N -0.340 120.065 120.400 0.009 0.000 2.395 23 D HA 0.163 4.803 4.640 -0.000 0.000 0.250 23 D C 1.058 177.341 176.300 -0.028 0.000 1.203 23 D CA 0.174 54.170 54.000 -0.006 0.000 0.872 23 D CB -1.048 39.749 40.800 -0.004 0.000 0.941 23 D HN 0.248 nan 8.370 nan 0.000 0.504 24 G N 1.170 109.953 108.800 -0.029 0.000 2.806 24 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.236 24 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.236 24 G C -0.541 174.275 174.900 -0.141 0.000 1.387 24 G CA 0.345 45.403 45.100 -0.070 0.000 0.884 24 G HN 1.171 nan 8.290 nan 0.000 0.560 25 Q N -2.259 117.354 119.800 -0.311 0.000 3.202 25 Q HA 0.015 4.355 4.340 -0.000 0.000 0.028 25 Q C 0.169 175.952 176.000 -0.362 0.000 1.692 25 Q CA 1.232 56.703 55.803 -0.552 0.000 0.253 25 Q CB -1.751 26.791 28.738 -0.326 0.000 0.583 25 Q HN 1.790 nan 8.270 nan 0.000 0.322 26 F N 1.117 121.080 119.950 0.022 0.000 2.741 26 F HA 0.340 4.867 4.527 0.000 0.000 0.303 26 F C 1.333 177.151 175.800 0.030 0.000 1.178 26 F CA 0.895 58.917 58.000 0.036 0.000 1.335 26 F CB 0.032 39.066 39.000 0.057 0.000 1.082 26 F HN 0.942 nan 8.300 nan 0.000 0.622 27 K N -0.224 120.329 120.400 0.255 0.000 2.841 27 K HA 0.085 4.405 4.320 -0.000 0.000 0.298 27 K C -2.575 174.072 176.600 0.079 0.000 1.137 27 K CA -0.731 55.630 56.287 0.124 0.000 0.937 27 K CB 0.810 33.360 32.500 0.083 0.000 1.377 27 K HN 0.511 nan 8.250 nan 0.000 0.390 28 D N 4.631 125.052 120.400 0.036 0.000 2.359 28 D HA 0.344 4.984 4.640 -0.000 0.000 0.230 28 D C 0.170 176.469 176.300 -0.002 0.000 1.118 28 D CA -0.129 53.874 54.000 0.005 0.000 0.844 28 D CB 0.576 41.365 40.800 -0.018 0.000 1.059 28 D HN 0.465 nan 8.370 nan 0.000 0.493 29 I N -1.412 119.170 120.570 0.019 0.000 2.707 29 I HA 0.687 4.857 4.170 -0.000 0.000 0.309 29 I C -0.328 175.767 176.117 -0.038 0.000 1.001 29 I CA -0.659 60.648 61.300 0.012 0.000 1.129 29 I CB 1.887 39.950 38.000 0.105 0.000 1.308 29 I HN -0.059 nan 8.210 nan 0.000 0.466 30 S N 3.403 119.017 115.700 -0.144 0.000 2.571 30 S HA 0.290 4.760 4.470 -0.000 0.000 0.284 30 S C 0.343 174.663 174.600 -0.467 0.000 1.128 30 S CA -0.588 57.392 58.200 -0.367 0.000 0.970 30 S CB 1.763 64.796 63.200 -0.278 0.000 1.039 30 S HN 0.795 nan 8.310 nan 0.000 0.485 31 L N 3.503 124.068 121.223 -1.096 0.000 2.123 31 L HA -0.166 4.174 4.340 -0.000 0.000 0.217 31 L C 2.301 179.045 176.870 -0.211 0.000 1.081 31 L CA 2.470 56.887 54.840 -0.705 0.000 0.772 31 L CB -0.945 40.531 42.059 -0.972 0.000 0.890 31 L HN 0.796 nan 8.230 nan 0.000 0.437 32 S N -0.649 114.869 115.700 -0.302 0.000 2.402 32 S HA -0.203 4.267 4.470 -0.000 0.000 0.233 32 S C 1.382 175.861 174.600 -0.202 0.000 1.030 32 S CA 1.386 59.467 58.200 -0.198 0.000 1.003 32 S CB -0.635 62.445 63.200 -0.199 0.000 0.813 32 S HN 0.668 nan 8.310 nan 0.000 0.477 33 D N -0.072 120.136 120.400 -0.320 0.000 2.400 33 D HA -0.029 4.611 4.640 -0.000 0.000 0.242 33 D C 0.045 175.827 176.300 -0.864 0.000 1.077 33 D CA 0.641 54.300 54.000 -0.569 0.000 0.943 33 D CB -0.211 40.148 40.800 -0.734 0.000 0.882 33 D HN 0.637 nan 8.370 nan 0.000 0.529 34 Y N -0.571 119.661 120.300 -0.112 0.000 2.610 34 Y HA 0.147 4.697 4.550 -0.000 0.000 0.254 34 Y C 0.859 176.717 175.900 -0.070 0.000 1.110 34 Y CA -0.747 57.306 58.100 -0.077 0.000 1.238 34 Y CB 0.360 38.775 38.460 -0.075 0.000 1.322 34 Y HN -0.270 nan 8.280 nan 0.000 0.547 35 K N 1.686 122.092 120.400 0.010 0.000 2.166 35 K HA 0.133 4.453 4.320 -0.000 0.000 0.258 35 K C 0.870 177.465 176.600 -0.009 0.000 1.207 35 K CA 1.367 57.644 56.287 -0.017 0.000 1.227 35 K CB -0.802 31.669 32.500 -0.048 0.000 0.872 35 K HN 0.644 nan 8.250 nan 0.000 0.426 36 G N 3.139 111.944 108.800 0.009 0.000 3.509 36 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.220 36 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.220 36 G C -0.629 174.306 174.900 0.058 0.000 0.951 36 G CA -0.572 44.540 45.100 0.020 0.000 0.844 36 G HN 0.457 nan 8.290 nan 0.000 0.568 37 K N 0.308 120.762 120.400 0.090 0.000 2.371 37 K HA 0.593 4.913 4.320 -0.000 0.000 0.251 37 K C -0.999 175.679 176.600 0.129 0.000 0.934 37 K CA -0.930 55.445 56.287 0.147 0.000 0.798 37 K CB 2.186 34.801 32.500 0.192 0.000 1.204 37 K HN 0.057 nan 8.250 nan 0.000 0.427 38 Y N 0.785 121.138 120.300 0.088 0.000 2.511 38 Y HA 0.087 4.637 4.550 0.000 0.000 0.347 38 Y C 0.238 176.169 175.900 0.052 0.000 1.257 38 Y CA 0.420 58.569 58.100 0.081 0.000 1.469 38 Y CB 0.779 39.310 38.460 0.118 0.000 1.353 38 Y HN 0.146 nan 8.280 nan 0.000 0.617 39 V N 3.095 123.126 119.914 0.194 0.000 2.668 39 V HA 0.283 4.403 4.120 -0.000 0.000 0.304 39 V C -1.210 174.961 176.094 0.128 0.000 1.071 39 V CA -1.019 61.322 62.300 0.069 0.000 0.894 39 V CB 1.804 33.593 31.823 -0.056 0.000 1.008 39 V HN 0.395 nan 8.190 nan 0.000 0.425 40 V N 5.549 125.498 119.914 0.058 0.000 2.313 40 V HA 0.434 4.554 4.120 -0.000 0.000 0.278 40 V C -0.714 175.406 176.094 0.045 0.000 1.017 40 V CA -0.390 61.954 62.300 0.074 0.000 0.823 40 V CB 1.232 33.041 31.823 -0.024 0.000 1.010 40 V HN 0.684 nan 8.190 nan 0.000 0.443 41 F N 8.420 128.327 119.950 -0.071 0.000 2.388 41 F HA 0.759 5.285 4.527 -0.000 0.000 0.358 41 F C -0.585 175.102 175.800 -0.189 0.000 1.122 41 F CA -2.043 55.806 58.000 -0.252 0.000 1.056 41 F CB 1.012 39.843 39.000 -0.283 0.000 1.155 41 F HN 0.449 nan 8.300 nan 0.000 0.461 42 F N 4.931 124.426 119.950 -0.760 0.000 2.551 42 F HA 0.789 5.316 4.527 -0.000 0.000 0.316 42 F C -1.989 173.329 175.800 -0.802 0.000 1.089 42 F CA -1.552 56.067 58.000 -0.635 0.000 0.915 42 F CB 0.947 39.729 39.000 -0.362 0.000 1.186 42 F HN 0.201 nan 8.300 nan 0.000 0.456 43 F N 2.463 122.302 119.950 -0.185 0.000 2.432 43 F HA 0.634 5.161 4.527 -0.000 0.000 0.329 43 F C -0.576 175.305 175.800 0.135 0.000 1.076 43 F CA -0.985 56.872 58.000 -0.238 0.000 1.018 43 F CB 1.710 40.563 39.000 -0.245 0.000 1.201 43 F HN 0.610 nan 8.300 nan 0.000 0.489 44 Y N 0.330 120.780 120.300 0.251 0.000 2.504 44 Y HA 0.473 5.023 4.550 0.000 0.000 0.344 44 Y C -2.479 173.487 175.900 0.110 0.000 1.023 44 Y CA -2.650 55.575 58.100 0.208 0.000 1.020 44 Y CB 1.027 39.637 38.460 0.250 0.000 1.282 44 Y HN 0.259 nan 8.280 nan 0.000 0.454 45 P HA -0.133 nan 4.420 nan 0.000 0.213 45 P C -0.297 177.013 177.300 0.017 0.000 1.170 45 P CA 1.524 64.639 63.100 0.025 0.000 0.902 45 P CB 1.138 32.847 31.700 0.015 0.000 0.789 46 L N -1.588 119.715 121.223 0.134 0.000 2.466 46 L HA 0.371 4.711 4.340 -0.000 0.000 0.258 46 L C -0.677 176.136 176.870 -0.095 0.000 0.973 46 L CA -1.121 53.734 54.840 0.025 0.000 0.826 46 L CB 2.242 44.256 42.059 -0.076 0.000 1.372 46 L HN -0.275 nan 8.230 nan 0.000 0.409 47 D N 1.152 121.395 120.400 -0.262 0.000 2.362 47 D HA 0.336 4.976 4.640 -0.000 0.000 0.242 47 D C -0.116 175.500 176.300 -1.140 0.000 1.132 47 D CA 0.426 53.778 54.000 -1.081 0.000 0.907 47 D CB 0.407 40.850 40.800 -0.594 0.000 1.195 47 D HN 0.329 nan 8.370 nan 0.000 0.429 48 F N -1.086 117.624 119.950 -2.067 0.000 3.071 48 F HA -0.262 4.265 4.527 -0.000 0.000 0.295 48 F C 1.137 176.513 175.800 -0.706 0.000 0.919 48 F CA 0.805 58.172 58.000 -1.055 0.000 1.050 48 F CB -2.230 36.390 39.000 -0.633 0.000 1.040 48 F HN 0.379 nan 8.300 nan 0.000 0.692 49 T N -4.015 110.182 114.554 -0.595 0.000 2.548 49 T HA 0.774 5.124 4.350 -0.000 0.000 0.214 49 T C 0.768 174.882 174.700 -0.976 0.000 0.873 49 T CA 0.328 61.874 62.100 -0.924 0.000 1.180 49 T CB 0.922 69.462 68.868 -0.547 0.000 1.960 49 T HN -0.126 nan 8.240 nan 0.000 0.505 50 F N -0.778 119.230 119.950 0.097 0.000 2.423 50 F HA 0.429 4.956 4.527 -0.000 0.000 0.269 50 F C 2.493 178.352 175.800 0.098 0.000 0.880 50 F CA -0.353 57.709 58.000 0.103 0.000 1.134 50 F CB -0.785 38.260 39.000 0.075 0.000 1.143 50 F HN 0.218 nan 8.300 nan 0.000 0.802 51 V N 0.116 120.188 119.914 0.262 0.000 2.270 51 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 51 V C 2.280 178.448 176.094 0.124 0.000 1.043 51 V CA 2.201 64.603 62.300 0.170 0.000 1.014 51 V CB -1.030 30.884 31.823 0.152 0.000 0.645 51 V HN 0.347 nan 8.190 nan 0.000 0.447 52 S N 0.782 116.557 115.700 0.125 0.000 2.412 52 S HA -0.235 4.235 4.470 -0.000 0.000 0.246 52 S C 0.229 174.845 174.600 0.025 0.000 1.073 52 S CA 2.495 60.742 58.200 0.079 0.000 1.186 52 S CB -1.926 61.327 63.200 0.087 0.000 1.084 52 S HN 0.606 nan 8.310 nan 0.000 0.434 53 P HA -0.195 nan 4.420 nan 0.000 0.214 53 P C 1.859 179.116 177.300 -0.072 0.000 1.163 53 P CA 2.452 65.543 63.100 -0.014 0.000 0.889 53 P CB -0.771 31.023 31.700 0.157 0.000 0.790 54 T N -2.365 112.192 114.554 0.005 0.000 2.778 54 T HA -0.205 4.145 4.350 -0.000 0.000 0.269 54 T C 1.826 176.497 174.700 -0.047 0.000 1.050 54 T CA 1.457 63.548 62.100 -0.015 0.000 1.137 54 T CB -0.879 68.001 68.868 0.019 0.000 0.860 54 T HN 0.236 nan 8.240 nan 0.000 0.468 55 E N 0.513 120.689 120.200 -0.040 0.000 2.028 55 E HA -0.011 4.339 4.350 -0.000 0.000 0.191 55 E C 2.279 178.842 176.600 -0.061 0.000 0.988 55 E CA 1.224 57.586 56.400 -0.064 0.000 0.799 55 E CB -0.244 29.433 29.700 -0.039 0.000 0.755 55 E HN 0.515 nan 8.360 nan 0.000 0.447 56 I N 1.537 122.070 120.570 -0.062 0.000 2.394 56 I HA -0.162 4.008 4.170 -0.000 0.000 0.251 56 I C 2.217 178.334 176.117 0.001 0.000 1.136 56 I CA 1.080 62.400 61.300 0.033 0.000 1.425 56 I CB -0.252 37.742 38.000 -0.010 0.000 1.079 56 I HN 0.073 nan 8.210 nan 0.000 0.425 57 I N 1.714 122.227 120.570 -0.096 0.000 2.830 57 I HA 0.009 4.179 4.170 -0.000 0.000 0.263 57 I C 2.300 178.391 176.117 -0.043 0.000 1.230 57 I CA 1.445 62.692 61.300 -0.088 0.000 1.480 57 I CB -0.599 37.321 38.000 -0.133 0.000 1.095 57 I HN 0.184 nan 8.210 nan 0.000 0.455 58 A N 0.117 122.904 122.820 -0.056 0.000 1.897 58 A HA -0.071 4.249 4.320 -0.000 0.000 0.215 58 A C 2.034 179.559 177.584 -0.099 0.000 1.181 58 A CA 1.459 53.433 52.037 -0.104 0.000 0.620 58 A CB -1.129 17.764 19.000 -0.178 0.000 0.821 58 A HN 0.434 nan 8.150 nan 0.000 0.443 59 F N -0.036 119.871 119.950 -0.071 0.000 2.163 59 F HA -0.074 4.453 4.527 0.000 0.000 0.297 59 F C 2.947 178.769 175.800 0.036 0.000 1.094 59 F CA 1.495 59.480 58.000 -0.024 0.000 1.290 59 F CB -0.422 38.505 39.000 -0.122 0.000 1.017 59 F HN 0.232 nan 8.300 nan 0.000 0.483 60 S N -0.277 115.549 115.700 0.209 0.000 2.383 60 S HA -0.194 4.276 4.470 -0.000 0.000 0.229 60 S C 1.805 176.461 174.600 0.094 0.000 1.030 60 S CA 1.782 60.056 58.200 0.124 0.000 1.002 60 S CB -0.382 62.849 63.200 0.051 0.000 0.829 60 S HN 0.292 nan 8.310 nan 0.000 0.467 61 D N 0.827 121.265 120.400 0.063 0.000 2.123 61 D HA 0.007 4.647 4.640 -0.000 0.000 0.200 61 D C 1.737 178.077 176.300 0.066 0.000 0.976 61 D CA 0.938 54.962 54.000 0.040 0.000 0.831 61 D CB -0.208 40.594 40.800 0.003 0.000 0.974 61 D HN 0.423 nan 8.370 nan 0.000 0.469 62 R N 0.639 121.198 120.500 0.097 0.000 2.391 62 R HA 0.340 4.680 4.340 -0.000 0.000 0.249 62 R C 1.731 178.197 176.300 0.278 0.000 0.957 62 R CA 0.089 56.264 56.100 0.125 0.000 1.093 62 R CB 0.236 30.578 30.300 0.069 0.000 1.156 62 R HN 0.014 nan 8.270 nan 0.000 0.526 63 A N 1.729 124.716 122.820 0.279 0.000 1.927 63 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 63 A C 1.884 179.657 177.584 0.316 0.000 1.185 63 A CA 1.446 53.683 52.037 0.333 0.000 0.639 63 A CB -0.174 18.941 19.000 0.191 0.000 0.820 63 A HN 0.198 nan 8.150 nan 0.000 0.451 64 E N -0.122 120.187 120.200 0.181 0.000 2.160 64 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 64 E C 1.961 178.619 176.600 0.097 0.000 0.991 64 E CA 1.065 57.538 56.400 0.123 0.000 0.810 64 E CB -0.277 29.465 29.700 0.069 0.000 0.742 64 E HN 0.654 nan 8.360 nan 0.000 0.466 65 E N -0.171 120.061 120.200 0.053 0.000 2.070 65 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 65 E C 2.043 178.530 176.600 -0.187 0.000 1.004 65 E CA 1.075 57.386 56.400 -0.148 0.000 0.805 65 E CB -0.440 29.038 29.700 -0.370 0.000 0.744 65 E HN 0.359 nan 8.360 nan 0.000 0.451 66 F N 1.085 121.083 119.950 0.079 0.000 2.335 66 F HA -0.017 4.510 4.527 -0.000 0.000 0.296 66 F C 2.387 178.238 175.800 0.085 0.000 1.091 66 F CA 0.639 58.695 58.000 0.093 0.000 1.399 66 F CB -0.425 38.654 39.000 0.131 0.000 1.067 66 F HN -0.051 nan 8.300 nan 0.000 0.520 67 K N 1.672 122.237 120.400 0.274 0.000 2.113 67 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 67 K C 1.328 178.006 176.600 0.131 0.000 1.047 67 K CA 1.704 58.099 56.287 0.180 0.000 0.928 67 K CB -0.420 32.166 32.500 0.143 0.000 0.716 67 K HN 0.134 nan 8.250 nan 0.000 0.446 68 K N -0.074 120.384 120.400 0.097 0.000 2.505 68 K HA 0.110 4.430 4.320 -0.000 0.000 0.192 68 K C 0.440 177.076 176.600 0.061 0.000 1.025 68 K CA 0.343 56.669 56.287 0.064 0.000 1.086 68 K CB 0.172 32.691 32.500 0.033 0.000 0.840 68 K HN 0.172 nan 8.250 nan 0.000 0.514 69 L N 0.108 121.383 121.223 0.088 0.000 3.069 69 L HA 0.127 4.467 4.340 -0.000 0.000 0.271 69 L C 0.174 177.123 176.870 0.132 0.000 1.201 69 L CA -0.286 54.602 54.840 0.080 0.000 1.015 69 L CB -0.053 42.039 42.059 0.054 0.000 1.371 69 L HN 0.285 nan 8.230 nan 0.000 0.574 70 N N 0.637 119.426 118.700 0.149 0.000 2.716 70 N HA -0.240 4.500 4.740 -0.000 0.000 0.250 70 N C -0.452 175.196 175.510 0.231 0.000 1.033 70 N CA 0.350 53.504 53.050 0.174 0.000 0.727 70 N CB -0.519 38.067 38.487 0.164 0.000 0.950 70 N HN 0.406 nan 8.380 nan 0.000 0.541 71 C N 1.221 120.671 119.300 0.249 0.000 2.456 71 C HA 0.592 5.052 4.460 -0.000 0.000 0.325 71 C C -0.015 175.090 174.990 0.193 0.000 1.217 71 C CA -0.473 58.714 59.018 0.282 0.000 1.687 71 C CB 1.920 29.885 27.740 0.375 0.000 2.270 71 C HN 0.580 nan 8.230 nan 0.000 0.499 72 Q N 3.551 123.396 119.800 0.075 0.000 2.341 72 Q HA 0.629 4.969 4.340 -0.000 0.000 0.268 72 Q C -1.218 174.681 176.000 -0.168 0.000 1.013 72 Q CA -0.288 55.476 55.803 -0.065 0.000 0.798 72 Q CB 1.542 30.152 28.738 -0.214 0.000 1.253 72 Q HN 0.693 nan 8.270 nan 0.000 0.457 73 V N 5.922 125.720 119.914 -0.194 0.000 2.607 73 V HA 0.497 4.617 4.120 -0.000 0.000 0.289 73 V C 0.069 176.038 176.094 -0.209 0.000 1.053 73 V CA -0.271 61.867 62.300 -0.270 0.000 0.996 73 V CB 0.992 32.596 31.823 -0.366 0.000 0.995 73 V HN 0.764 nan 8.190 nan 0.000 0.476 74 I N 3.017 123.453 120.570 -0.224 0.000 2.569 74 I HA 0.602 4.772 4.170 -0.000 0.000 0.290 74 I C 0.468 176.225 176.117 -0.600 0.000 1.088 74 I CA -0.419 60.739 61.300 -0.236 0.000 1.047 74 I CB 2.145 40.084 38.000 -0.101 0.000 1.237 74 I HN 0.711 nan 8.210 nan 0.000 0.421 75 G N 3.517 111.899 108.800 -0.697 0.000 2.488 75 G HA2 0.892 4.852 3.960 -0.000 0.000 0.318 75 G HA3 0.892 4.852 3.960 -0.000 0.000 0.318 75 G C -1.099 173.401 174.900 -0.666 0.000 1.188 75 G CA -0.489 43.882 45.100 -1.216 0.000 0.944 75 G HN 0.891 nan 8.290 nan 0.000 0.495 76 A N -0.569 121.818 122.820 -0.722 0.000 2.597 76 A HA 0.910 5.230 4.320 -0.000 0.000 0.292 76 A C -0.334 176.921 177.584 -0.548 0.000 1.057 76 A CA 0.211 51.939 52.037 -0.515 0.000 0.674 76 A CB 1.306 19.846 19.000 -0.767 0.000 1.278 76 A HN 2.434 nan 8.150 nan 0.000 0.416 77 S N -0.968 114.573 115.700 -0.264 0.000 2.645 77 S HA 0.446 4.916 4.470 -0.000 0.000 0.268 77 S C 0.649 175.196 174.600 -0.089 0.000 1.110 77 S CA 0.161 58.191 58.200 -0.284 0.000 0.823 77 S CB 0.275 63.063 63.200 -0.687 0.000 1.091 77 S HN 2.164 nan 8.310 nan 0.000 0.466 78 V N -1.165 118.692 119.914 -0.094 0.000 2.720 78 V HA 0.086 4.206 4.120 -0.000 0.000 0.256 78 V C 0.540 176.619 176.094 -0.025 0.000 1.082 78 V CA 1.331 63.592 62.300 -0.065 0.000 1.101 78 V CB -1.299 30.478 31.823 -0.077 0.000 0.693 78 V HN 0.798 nan 8.190 nan 0.000 0.479 79 D N 2.758 123.184 120.400 0.044 0.000 2.443 79 D HA 0.157 4.797 4.640 -0.000 0.000 0.239 79 D C 0.820 177.132 176.300 0.020 0.000 1.136 79 D CA 1.002 55.073 54.000 0.118 0.000 0.879 79 D CB 1.298 42.259 40.800 0.268 0.000 1.195 79 D HN 0.679 nan 8.370 nan 0.000 0.443 80 S N 0.936 116.655 115.700 0.031 0.000 2.580 80 S HA -0.027 4.443 4.470 -0.000 0.000 0.266 80 S C 1.365 175.890 174.600 -0.125 0.000 1.354 80 S CA -0.219 57.961 58.200 -0.033 0.000 1.008 80 S CB 0.278 63.575 63.200 0.161 0.000 0.898 80 S HN 0.631 nan 8.310 nan 0.000 0.555 81 H N -0.233 118.538 119.070 -0.498 0.000 2.457 81 H HA -0.022 4.534 4.556 0.000 0.000 0.294 81 H C 1.116 176.372 175.328 -0.120 0.000 1.064 81 H CA 0.889 56.650 56.048 -0.478 0.000 1.330 81 H CB -0.402 28.971 29.762 -0.649 0.000 1.395 81 H HN 0.526 nan 8.280 nan 0.000 0.541 82 F N 1.277 121.223 119.950 -0.008 0.000 2.113 82 F HA -0.160 4.367 4.527 0.000 0.000 0.297 82 F C 2.958 178.872 175.800 0.190 0.000 1.103 82 F CA 0.662 58.675 58.000 0.021 0.000 1.248 82 F CB -1.117 37.865 39.000 -0.031 0.000 0.999 82 F HN 0.332 nan 8.300 nan 0.000 0.475 83 C N -0.194 119.351 119.300 0.407 0.000 2.413 83 C HA -0.246 4.214 4.460 -0.000 0.000 0.277 83 C C 2.911 178.174 174.990 0.454 0.000 1.228 83 C CA 1.376 60.637 59.018 0.405 0.000 1.731 83 C CB -1.244 26.700 27.740 0.340 0.000 2.042 83 C HN 0.464 nan 8.230 nan 0.000 0.468 84 H N -0.016 119.214 119.070 0.267 0.000 2.267 84 H HA -0.181 4.375 4.556 -0.000 0.000 0.291 84 H C 1.879 177.364 175.328 0.262 0.000 1.094 84 H CA 2.309 58.528 56.048 0.284 0.000 1.227 84 H CB -1.028 28.883 29.762 0.248 0.000 1.351 84 H HN 0.386 nan 8.280 nan 0.000 0.483 85 L N 0.322 121.796 121.223 0.418 0.000 1.990 85 L HA -0.191 4.149 4.340 -0.000 0.000 0.213 85 L C 2.514 179.546 176.870 0.270 0.000 1.072 85 L CA 2.061 57.085 54.840 0.307 0.000 0.755 85 L CB -1.268 40.998 42.059 0.344 0.000 0.889 85 L HN 0.333 nan 8.230 nan 0.000 0.432 86 A N -1.482 121.538 122.820 0.332 0.000 1.903 86 A HA -0.326 3.994 4.320 -0.000 0.000 0.219 86 A C 2.168 179.988 177.584 0.393 0.000 1.191 86 A CA 2.172 54.423 52.037 0.356 0.000 0.638 86 A CB -1.597 17.661 19.000 0.429 0.000 0.823 86 A HN 0.731 nan 8.150 nan 0.000 0.451 87 W N 0.621 121.919 121.300 -0.003 0.000 2.402 87 W HA -0.093 4.567 4.660 -0.000 0.000 0.286 87 W C 1.775 178.193 176.519 -0.169 0.000 1.221 87 W CA 0.983 58.083 57.345 -0.410 0.000 1.257 87 W CB -0.218 28.709 29.460 -0.890 0.000 1.120 87 W HN 0.277 nan 8.180 nan 0.000 0.551 88 I N 0.831 121.407 120.570 0.012 0.000 2.202 88 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 88 I C 1.720 177.813 176.117 -0.039 0.000 1.091 88 I CA 1.363 62.604 61.300 -0.098 0.000 1.368 88 I CB -1.542 36.452 38.000 -0.011 0.000 1.058 88 I HN -0.007 nan 8.210 nan 0.000 0.410 89 N N 0.528 119.261 118.700 0.054 0.000 2.512 89 N HA -0.058 4.682 4.740 -0.000 0.000 0.183 89 N C 0.505 176.063 175.510 0.079 0.000 1.073 89 N CA 0.402 53.490 53.050 0.063 0.000 0.911 89 N CB -0.252 38.291 38.487 0.093 0.000 0.964 89 N HN 0.290 nan 8.380 nan 0.000 0.447 90 T N 3.892 118.514 114.554 0.114 0.000 2.870 90 T HA 0.132 4.482 4.350 -0.000 0.000 0.300 90 T C -2.330 172.407 174.700 0.061 0.000 0.989 90 T CA -0.958 61.237 62.100 0.159 0.000 1.139 90 T CB 1.530 70.601 68.868 0.339 0.000 0.920 90 T HN 0.132 nan 8.240 nan 0.000 0.537 91 P HA 0.155 nan 4.420 nan 0.000 0.271 91 P C 0.654 177.970 177.300 0.026 0.000 1.216 91 P CA -0.388 62.730 63.100 0.031 0.000 0.776 91 P CB 1.045 32.771 31.700 0.042 0.000 0.881 92 K N 2.336 122.729 120.400 -0.011 0.000 2.044 92 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 92 K C 1.815 178.436 176.600 0.035 0.000 1.049 92 K CA 1.663 57.942 56.287 -0.013 0.000 0.927 92 K CB -0.285 32.195 32.500 -0.033 0.000 0.713 92 K HN 0.524 nan 8.250 nan 0.000 0.443 93 K N 0.935 121.357 120.400 0.037 0.000 2.281 93 K HA -0.156 4.164 4.320 -0.000 0.000 0.203 93 K C 1.511 178.158 176.600 0.078 0.000 1.046 93 K CA 1.229 57.547 56.287 0.051 0.000 0.938 93 K CB -0.128 32.396 32.500 0.039 0.000 0.737 93 K HN 0.237 nan 8.250 nan 0.000 0.458 94 Q N -0.239 119.620 119.800 0.098 0.000 2.392 94 Q HA 0.116 4.456 4.340 -0.000 0.000 0.203 94 Q C 0.999 177.113 176.000 0.191 0.000 0.917 94 Q CA 0.883 56.765 55.803 0.132 0.000 0.939 94 Q CB 0.855 29.676 28.738 0.139 0.000 1.063 94 Q HN 0.654 nan 8.270 nan 0.000 0.516 95 G N -0.226 108.687 108.800 0.189 0.000 2.211 95 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.201 95 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.201 95 G C 0.541 175.630 174.900 0.316 0.000 0.997 95 G CA -0.262 44.995 45.100 0.262 0.000 0.652 95 G HN 0.564 nan 8.290 nan 0.000 0.500 96 G N -0.463 108.464 108.800 0.212 0.000 2.588 96 G HA2 0.568 4.528 3.960 -0.000 0.000 0.278 96 G HA3 0.568 4.528 3.960 -0.000 0.000 0.278 96 G C 1.224 175.903 174.900 -0.368 0.000 1.307 96 G CA -0.012 45.073 45.100 -0.025 0.000 1.016 96 G HN 0.482 nan 8.290 nan 0.000 0.503 97 L N 0.266 121.059 121.223 -0.716 0.000 2.185 97 L HA 0.386 4.726 4.340 -0.000 0.000 0.198 97 L C 1.628 178.306 176.870 -0.319 0.000 1.079 97 L CA 0.862 55.322 54.840 -0.633 0.000 0.780 97 L CB -1.143 40.386 42.059 -0.883 0.000 0.955 97 L HN 0.967 nan 8.230 nan 0.000 0.462 98 G N -0.439 108.215 108.800 -0.244 0.000 2.685 98 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.387 98 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.387 98 G C -2.768 172.066 174.900 -0.111 0.000 1.324 98 G CA -1.123 43.899 45.100 -0.131 0.000 0.878 98 G HN 0.037 nan 8.290 nan 0.000 0.527 99 P HA 0.208 nan 4.420 nan 0.000 0.257 99 P C 0.389 177.662 177.300 -0.045 0.000 1.189 99 P CA 0.486 63.560 63.100 -0.044 0.000 0.780 99 P CB 0.225 31.910 31.700 -0.026 0.000 0.772 100 M N 3.271 122.847 119.600 -0.039 0.000 2.359 100 M HA 0.187 4.667 4.480 -0.000 0.000 0.322 100 M C 1.066 177.370 176.300 0.007 0.000 1.166 100 M CA 0.133 55.419 55.300 -0.023 0.000 1.067 100 M CB 0.869 33.454 32.600 -0.026 0.000 1.523 100 M HN 0.218 nan 8.290 nan 0.000 0.467 101 N N 0.878 119.595 118.700 0.028 0.000 2.197 101 N HA 0.291 5.031 4.740 -0.000 0.000 0.228 101 N C -0.989 174.554 175.510 0.054 0.000 1.212 101 N CA 0.150 53.227 53.050 0.044 0.000 0.883 101 N CB 1.149 39.671 38.487 0.057 0.000 1.107 101 N HN 0.397 nan 8.380 nan 0.000 0.519 102 I N 1.311 121.909 120.570 0.047 0.000 2.828 102 I HA 0.402 4.572 4.170 -0.000 0.000 0.302 102 I C -2.254 173.881 176.117 0.031 0.000 1.101 102 I CA -2.388 58.936 61.300 0.039 0.000 1.031 102 I CB 2.874 40.906 38.000 0.054 0.000 1.231 102 I HN -0.156 nan 8.210 nan 0.000 0.427 103 P HA 0.352 nan 4.420 nan 0.000 0.284 103 P C -1.251 176.067 177.300 0.030 0.000 1.258 103 P CA -0.458 62.670 63.100 0.046 0.000 0.824 103 P CB 1.430 33.164 31.700 0.058 0.000 1.038 104 L N 2.811 124.097 121.223 0.105 0.000 2.433 104 L HA 0.190 4.530 4.340 -0.000 0.000 0.256 104 L C 0.451 177.456 176.870 0.224 0.000 1.063 104 L CA -0.745 54.192 54.840 0.161 0.000 0.922 104 L CB 0.798 43.014 42.059 0.261 0.000 1.238 104 L HN 0.215 nan 8.230 nan 0.000 0.466 105 V N -0.054 119.904 119.914 0.073 0.000 3.139 105 V HA 0.490 4.610 4.120 -0.000 0.000 0.307 105 V C 0.525 176.604 176.094 -0.025 0.000 1.095 105 V CA -0.135 62.172 62.300 0.012 0.000 1.160 105 V CB 1.361 33.171 31.823 -0.021 0.000 1.003 105 V HN 0.721 nan 8.190 nan 0.000 0.489 106 S N 1.229 116.830 115.700 -0.166 0.000 2.473 106 S HA 0.470 4.940 4.470 -0.000 0.000 0.307 106 S C -0.665 173.834 174.600 -0.168 0.000 1.094 106 S CA -0.455 57.585 58.200 -0.267 0.000 1.070 106 S CB 1.133 64.054 63.200 -0.466 0.000 1.019 106 S HN 1.106 nan 8.310 nan 0.000 0.480 107 D N 4.838 125.170 120.400 -0.113 0.000 2.517 107 D HA 0.396 5.036 4.640 -0.000 0.000 0.301 107 D C -1.416 174.836 176.300 -0.080 0.000 1.202 107 D CA -2.010 51.945 54.000 -0.076 0.000 0.910 107 D CB 1.131 41.921 40.800 -0.016 0.000 1.021 107 D HN 0.309 nan 8.370 nan 0.000 0.499 108 P HA -0.101 nan 4.420 nan 0.000 0.222 108 P C 1.078 178.341 177.300 -0.061 0.000 1.153 108 P CA 0.561 63.614 63.100 -0.078 0.000 0.798 108 P CB 0.486 32.130 31.700 -0.093 0.000 0.796 109 K N 0.062 120.427 120.400 -0.058 0.000 2.439 109 K HA 0.006 4.326 4.320 -0.000 0.000 0.197 109 K C 0.890 177.465 176.600 -0.042 0.000 1.041 109 K CA 0.207 56.469 56.287 -0.043 0.000 0.970 109 K CB -0.154 32.326 32.500 -0.033 0.000 0.773 109 K HN 0.004 nan 8.250 nan 0.000 0.479 110 R N -1.182 119.286 120.500 -0.053 0.000 3.946 110 R HA -0.206 4.134 4.340 -0.000 0.000 0.329 110 R C 0.999 177.266 176.300 -0.055 0.000 1.209 110 R CA 1.314 57.373 56.100 -0.069 0.000 0.909 110 R CB -3.017 27.239 30.300 -0.072 0.000 1.355 110 R HN 0.366 nan 8.270 nan 0.000 0.539 111 T N -2.244 112.294 114.554 -0.027 0.000 3.054 111 T HA 0.193 4.543 4.350 -0.000 0.000 0.259 111 T C 1.756 176.476 174.700 0.032 0.000 1.092 111 T CA 0.691 62.790 62.100 -0.002 0.000 1.121 111 T CB 0.049 68.922 68.868 0.008 0.000 0.912 111 T HN 0.344 nan 8.240 nan 0.000 0.489 112 I N 1.390 121.983 120.570 0.039 0.000 2.500 112 I HA 0.082 4.252 4.170 -0.000 0.000 0.252 112 I C 3.092 179.269 176.117 0.101 0.000 1.142 112 I CA 0.887 62.259 61.300 0.119 0.000 1.451 112 I CB -0.490 37.549 38.000 0.065 0.000 1.093 112 I HN 0.327 nan 8.210 nan 0.000 0.430 113 A N 0.432 123.164 122.820 -0.148 0.000 1.897 113 A HA -0.239 4.081 4.320 -0.000 0.000 0.215 113 A C 2.250 179.730 177.584 -0.173 0.000 1.181 113 A CA 1.503 53.261 52.037 -0.464 0.000 0.620 113 A CB -0.536 18.167 19.000 -0.496 0.000 0.821 113 A HN 0.361 nan 8.150 nan 0.000 0.443 114 Q N 0.251 120.005 119.800 -0.077 0.000 2.002 114 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 114 Q C 1.406 177.407 176.000 0.003 0.000 0.988 114 Q CA 2.358 58.144 55.803 -0.028 0.000 0.843 114 Q CB -0.381 28.346 28.738 -0.019 0.000 0.908 114 Q HN 0.585 nan 8.270 nan 0.000 0.420 115 D N -1.231 119.192 120.400 0.038 0.000 2.228 115 D HA -0.167 4.473 4.640 -0.000 0.000 0.203 115 D C 0.570 176.796 176.300 -0.123 0.000 0.988 115 D CA 1.079 55.078 54.000 -0.001 0.000 0.864 115 D CB -0.038 40.805 40.800 0.072 0.000 0.928 115 D HN 0.393 nan 8.370 nan 0.000 0.469 116 Y N -0.519 119.719 120.300 -0.104 0.000 2.493 116 Y HA 0.306 4.857 4.550 0.002 0.000 0.275 116 Y C 1.634 177.540 175.900 0.009 0.000 1.183 116 Y CA -0.090 57.911 58.100 -0.166 0.000 1.258 116 Y CB 0.297 38.550 38.460 -0.345 0.000 1.108 116 Y HN -0.072 nan 8.280 nan 0.000 0.521 117 G N 1.071 109.918 108.800 0.077 0.000 2.416 117 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.301 117 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.301 117 G C 0.778 175.767 174.900 0.149 0.000 0.985 117 G CA 0.997 46.156 45.100 0.098 0.000 0.934 117 G HN 0.609 nan 8.290 nan 0.000 0.513 118 V N -3.095 116.865 119.914 0.076 0.000 3.528 118 V HA 0.630 4.750 4.120 -0.000 0.000 0.294 118 V C 0.971 177.074 176.094 0.015 0.000 1.404 118 V CA 0.099 62.461 62.300 0.103 0.000 1.065 118 V CB 0.294 32.107 31.823 -0.017 0.000 0.904 118 V HN 0.520 nan 8.190 nan 0.000 0.435 119 L N 2.179 123.373 121.223 -0.049 0.000 2.416 119 L HA 0.356 4.696 4.340 -0.000 0.000 0.272 119 L C 0.616 177.467 176.870 -0.032 0.000 1.161 119 L CA 0.483 55.260 54.840 -0.106 0.000 0.845 119 L CB 0.688 42.693 42.059 -0.091 0.000 1.119 119 L HN 0.360 nan 8.230 nan 0.000 0.464 120 K N 4.717 124.981 120.400 -0.227 0.000 2.805 120 K HA 0.370 4.690 4.320 -0.000 0.000 0.227 120 K C 1.142 177.669 176.600 -0.120 0.000 1.207 120 K CA 0.386 56.515 56.287 -0.263 0.000 1.153 120 K CB 0.103 32.066 32.500 -0.896 0.000 1.688 120 K HN 0.900 nan 8.250 nan 0.000 0.467 121 A N 2.372 125.169 122.820 -0.038 0.000 1.861 121 A HA -0.365 3.955 4.320 -0.000 0.000 0.248 121 A C 1.707 179.272 177.584 -0.032 0.000 2.075 121 A CA 2.618 54.638 52.037 -0.028 0.000 0.818 121 A CB -1.095 17.907 19.000 0.003 0.000 0.844 121 A HN 0.927 nan 8.150 nan 0.000 0.498 122 D N -0.781 119.615 120.400 -0.007 0.000 2.332 122 D HA -0.239 4.401 4.640 -0.000 0.000 0.209 122 D C 1.419 177.704 176.300 -0.026 0.000 0.988 122 D CA 1.926 55.922 54.000 -0.005 0.000 0.912 122 D CB -0.366 40.445 40.800 0.019 0.000 0.899 122 D HN 0.815 nan 8.370 nan 0.000 0.477 123 E N -1.051 119.114 120.200 -0.058 0.000 2.541 123 E HA 0.236 4.586 4.350 -0.000 0.000 0.219 123 E C 1.116 177.663 176.600 -0.088 0.000 0.922 123 E CA 0.519 56.875 56.400 -0.073 0.000 1.095 123 E CB 0.402 30.041 29.700 -0.102 0.000 1.112 123 E HN 0.317 nan 8.360 nan 0.000 0.516 124 G N 1.626 110.368 108.800 -0.096 0.000 2.153 124 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.252 124 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.252 124 G C 0.089 174.912 174.900 -0.127 0.000 0.994 124 G CA 0.875 45.918 45.100 -0.095 0.000 0.698 124 G HN 0.251 nan 8.290 nan 0.000 0.521 125 I N 0.293 120.755 120.570 -0.180 0.000 3.573 125 I HA 0.830 5.000 4.170 -0.000 0.000 0.285 125 I C 0.625 176.562 176.117 -0.301 0.000 1.203 125 I CA -0.662 60.510 61.300 -0.213 0.000 1.033 125 I CB 1.981 39.857 38.000 -0.206 0.000 1.348 125 I HN 0.550 nan 8.210 nan 0.000 0.525 126 S N 0.587 116.102 115.700 -0.310 0.000 2.571 126 S HA 0.617 5.087 4.470 -0.000 0.000 0.284 126 S C -0.622 173.821 174.600 -0.261 0.000 1.128 126 S CA -0.652 57.348 58.200 -0.334 0.000 0.970 126 S CB 0.547 63.547 63.200 -0.333 0.000 1.039 126 S HN 0.191 nan 8.310 nan 0.000 0.485 127 F N 1.696 121.635 119.950 -0.019 0.000 2.587 127 F HA 0.324 4.851 4.527 -0.000 0.000 0.319 127 F C 1.828 177.686 175.800 0.096 0.000 1.253 127 F CA -0.380 57.644 58.000 0.041 0.000 1.345 127 F CB 0.404 39.427 39.000 0.037 0.000 1.172 127 F HN 0.608 nan 8.300 nan 0.000 0.588 128 R N 0.573 121.281 120.500 0.347 0.000 4.154 128 R HA 0.249 4.589 4.340 -0.000 0.000 0.186 128 R C -0.106 176.348 176.300 0.256 0.000 1.750 128 R CA -0.222 56.048 56.100 0.282 0.000 1.431 128 R CB -0.859 29.579 30.300 0.229 0.000 1.383 128 R HN 0.722 nan 8.270 nan 0.000 0.788 129 G N 1.435 110.423 108.800 0.313 0.000 2.348 129 G HA2 0.439 4.399 3.960 -0.000 0.000 0.312 129 G HA3 0.439 4.399 3.960 -0.000 0.000 0.312 129 G C -1.241 173.839 174.900 0.300 0.000 1.126 129 G CA -0.555 44.709 45.100 0.274 0.000 0.865 129 G HN 0.389 nan 8.290 nan 0.000 0.474 130 L N 1.413 122.667 121.223 0.053 0.000 2.386 130 L HA 0.812 5.152 4.340 -0.000 0.000 0.271 130 L C -1.571 175.238 176.870 -0.101 0.000 0.993 130 L CA -1.019 53.888 54.840 0.112 0.000 0.819 130 L CB 1.748 43.883 42.059 0.127 0.000 1.294 130 L HN 0.448 nan 8.230 nan 0.000 0.414 131 F N 6.243 126.298 119.950 0.174 0.000 2.507 131 F HA 0.459 4.986 4.527 -0.001 0.000 0.328 131 F C -0.177 175.750 175.800 0.212 0.000 1.136 131 F CA -0.712 57.434 58.000 0.243 0.000 0.930 131 F CB 2.038 41.279 39.000 0.403 0.000 1.166 131 F HN 0.242 nan 8.300 nan 0.000 0.436 132 I N 6.848 127.600 120.570 0.304 0.000 2.328 132 I HA 0.432 4.602 4.170 -0.000 0.000 0.287 132 I C -1.242 174.985 176.117 0.183 0.000 1.012 132 I CA -0.579 60.873 61.300 0.253 0.000 1.195 132 I CB 0.812 38.961 38.000 0.249 0.000 1.350 132 I HN 0.556 nan 8.210 nan 0.000 0.464 133 I N 7.763 128.438 120.570 0.175 0.000 2.562 133 I HA 0.490 4.660 4.170 -0.000 0.000 0.301 133 I C -0.876 175.145 176.117 -0.159 0.000 1.003 133 I CA -0.451 60.872 61.300 0.038 0.000 1.127 133 I CB 1.899 39.946 38.000 0.078 0.000 1.304 133 I HN 0.597 nan 8.210 nan 0.000 0.446 134 D N 4.984 125.142 120.400 -0.404 0.000 2.387 134 D HA 0.087 4.727 4.640 -0.000 0.000 0.251 134 D C 0.745 176.662 176.300 -0.639 0.000 1.141 134 D CA -0.321 53.057 54.000 -1.036 0.000 0.987 134 D CB 0.530 40.849 40.800 -0.802 0.000 1.116 134 D HN 0.602 nan 8.370 nan 0.000 0.491 135 D N -0.282 119.699 120.400 -0.698 0.000 2.357 135 D HA -0.227 4.413 4.640 -0.000 0.000 0.216 135 D C 0.699 176.907 176.300 -0.154 0.000 0.973 135 D CA 0.899 54.744 54.000 -0.259 0.000 0.912 135 D CB -0.096 40.634 40.800 -0.116 0.000 0.900 135 D HN 0.296 nan 8.370 nan 0.000 0.501 136 K N -0.929 119.367 120.400 -0.174 0.000 2.358 136 K HA 0.317 4.637 4.320 -0.000 0.000 0.200 136 K C 1.225 177.774 176.600 -0.085 0.000 1.030 136 K CA 0.495 56.723 56.287 -0.099 0.000 1.097 136 K CB 0.911 33.365 32.500 -0.077 0.000 0.862 136 K HN 0.199 nan 8.250 nan 0.000 0.534 137 G N 1.556 110.293 108.800 -0.105 0.000 2.176 137 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.253 137 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.253 137 G C 0.177 175.051 174.900 -0.044 0.000 0.979 137 G CA 0.285 45.346 45.100 -0.066 0.000 0.641 137 G HN 0.350 nan 8.290 nan 0.000 0.530 138 I N -0.868 119.664 120.570 -0.063 0.000 2.396 138 I HA 0.760 4.930 4.170 -0.000 0.000 0.292 138 I C 0.614 176.709 176.117 -0.035 0.000 0.999 138 I CA -1.380 59.900 61.300 -0.032 0.000 1.310 138 I CB 1.269 39.247 38.000 -0.037 0.000 1.404 138 I HN -0.033 nan 8.210 nan 0.000 0.496 139 L N 6.913 128.149 121.223 0.022 0.000 2.455 139 L HA 0.200 4.540 4.340 -0.000 0.000 0.272 139 L C 0.933 177.790 176.870 -0.022 0.000 1.174 139 L CA 0.701 55.579 54.840 0.064 0.000 0.869 139 L CB 0.156 42.303 42.059 0.147 0.000 1.130 139 L HN 0.658 nan 8.230 nan 0.000 0.474 140 R N 2.158 122.597 120.500 -0.102 0.000 2.257 140 R HA 0.293 4.633 4.340 -0.000 0.000 0.195 140 R C -0.185 175.991 176.300 -0.208 0.000 0.921 140 R CA 0.200 56.105 56.100 -0.323 0.000 1.069 140 R CB 0.085 29.864 30.300 -0.868 0.000 1.115 140 R HN 0.657 nan 8.270 nan 0.000 0.571 141 Q N 0.862 120.630 119.800 -0.053 0.000 2.320 141 Q HA 0.355 4.695 4.340 -0.000 0.000 0.272 141 Q C -1.593 174.436 176.000 0.048 0.000 1.023 141 Q CA -0.457 55.394 55.803 0.079 0.000 0.855 141 Q CB 2.683 31.545 28.738 0.208 0.000 1.367 141 Q HN 0.225 nan 8.270 nan 0.000 0.406 142 I N 1.131 121.686 120.570 -0.024 0.000 2.418 142 I HA 0.575 4.745 4.170 -0.000 0.000 0.287 142 I C -1.311 174.676 176.117 -0.217 0.000 1.008 142 I CA -0.274 60.856 61.300 -0.283 0.000 1.104 142 I CB 2.200 40.035 38.000 -0.276 0.000 1.264 142 I HN 0.366 nan 8.210 nan 0.000 0.438 143 T N 8.497 122.890 114.554 -0.269 0.000 2.791 143 T HA 0.615 4.965 4.350 -0.000 0.000 0.288 143 T C -0.400 174.234 174.700 -0.110 0.000 0.999 143 T CA -0.279 61.753 62.100 -0.113 0.000 0.952 143 T CB 0.874 69.734 68.868 -0.013 0.000 0.938 143 T HN 0.451 nan 8.240 nan 0.000 0.444 144 I N 3.958 124.496 120.570 -0.054 0.000 2.468 144 I HA 0.416 4.586 4.170 -0.000 0.000 0.285 144 I C -0.683 175.444 176.117 0.016 0.000 1.039 144 I CA -1.020 60.283 61.300 0.005 0.000 1.074 144 I CB 1.904 39.905 38.000 0.001 0.000 1.228 144 I HN 0.391 nan 8.210 nan 0.000 0.436 145 N N 3.642 122.383 118.700 0.068 0.000 2.430 145 N HA 0.303 5.043 4.740 -0.000 0.000 0.298 145 N C -0.759 174.811 175.510 0.101 0.000 1.130 145 N CA -0.630 52.458 53.050 0.063 0.000 0.894 145 N CB 1.276 39.813 38.487 0.083 0.000 1.209 145 N HN 0.495 nan 8.380 nan 0.000 0.503 146 D N 0.475 120.913 120.400 0.064 0.000 2.362 146 D HA 0.125 4.765 4.640 -0.000 0.000 0.242 146 D C 1.516 177.936 176.300 0.200 0.000 1.132 146 D CA -0.219 53.856 54.000 0.126 0.000 0.907 146 D CB 0.848 41.680 40.800 0.054 0.000 1.195 146 D HN 0.374 nan 8.370 nan 0.000 0.429 147 L N 3.024 124.415 121.223 0.279 0.000 1.997 147 L HA -0.205 4.135 4.340 -0.000 0.000 0.227 147 L C -0.332 176.634 176.870 0.159 0.000 1.087 147 L CA 1.594 56.560 54.840 0.210 0.000 0.797 147 L CB -2.103 40.067 42.059 0.185 0.000 0.902 147 L HN 0.549 nan 8.230 nan 0.000 0.441 148 P HA -0.116 nan 4.420 nan 0.000 0.221 148 P C 0.324 177.682 177.300 0.096 0.000 1.141 148 P CA 1.256 64.423 63.100 0.111 0.000 0.794 148 P CB 0.009 31.762 31.700 0.088 0.000 0.764 149 V N 0.544 120.514 119.914 0.093 0.000 2.378 149 V HA 0.508 4.628 4.120 -0.000 0.000 0.288 149 V C 1.054 177.195 176.094 0.078 0.000 1.016 149 V CA -0.720 61.624 62.300 0.074 0.000 0.840 149 V CB 1.162 33.019 31.823 0.056 0.000 0.994 149 V HN 0.045 nan 8.190 nan 0.000 0.431 150 G N 4.330 113.169 108.800 0.066 0.000 2.636 150 G HA2 0.380 4.340 3.960 -0.000 0.000 0.246 150 G HA3 0.380 4.340 3.960 -0.000 0.000 0.246 150 G C 0.064 174.987 174.900 0.039 0.000 1.216 150 G CA -0.334 44.800 45.100 0.057 0.000 0.854 150 G HN 0.657 nan 8.290 nan 0.000 0.572 151 R N -0.971 119.548 120.500 0.033 0.000 2.519 151 R HA 0.538 4.878 4.340 -0.000 0.000 0.244 151 R C 0.099 176.386 176.300 -0.022 0.000 1.241 151 R CA -0.238 55.877 56.100 0.025 0.000 1.120 151 R CB 0.722 31.059 30.300 0.061 0.000 1.333 151 R HN 0.500 nan 8.270 nan 0.000 0.587 152 S N -0.379 115.304 115.700 -0.029 0.000 2.789 152 S HA 0.145 4.615 4.470 -0.000 0.000 0.286 152 S C 0.789 175.322 174.600 -0.111 0.000 1.153 152 S CA -0.772 57.384 58.200 -0.072 0.000 1.084 152 S CB 1.336 64.515 63.200 -0.036 0.000 1.036 152 S HN 0.361 nan 8.310 nan 0.000 0.484 153 V N 4.191 123.948 119.914 -0.261 0.000 2.282 153 V HA -0.180 3.940 4.120 -0.000 0.000 0.249 153 V C 2.226 178.255 176.094 -0.109 0.000 1.057 153 V CA 2.404 64.504 62.300 -0.332 0.000 1.032 153 V CB -0.563 30.983 31.823 -0.462 0.000 0.645 153 V HN 0.821 nan 8.190 nan 0.000 0.447 154 D N -0.464 119.871 120.400 -0.109 0.000 2.126 154 D HA -0.244 4.396 4.640 -0.000 0.000 0.190 154 D C 2.161 178.441 176.300 -0.033 0.000 1.001 154 D CA 2.023 55.975 54.000 -0.080 0.000 0.841 154 D CB -0.170 40.583 40.800 -0.079 0.000 0.949 154 D HN 0.581 nan 8.370 nan 0.000 0.446 155 E N 0.808 121.004 120.200 -0.007 0.000 2.038 155 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 155 E C 2.191 178.846 176.600 0.092 0.000 1.000 155 E CA 0.823 57.243 56.400 0.034 0.000 0.803 155 E CB -0.377 29.346 29.700 0.039 0.000 0.750 155 E HN 0.128 nan 8.360 nan 0.000 0.448 156 I N 0.537 121.190 120.570 0.139 0.000 2.185 156 I HA -0.254 3.916 4.170 -0.000 0.000 0.246 156 I C 2.372 178.655 176.117 0.277 0.000 1.088 156 I CA 1.001 62.454 61.300 0.256 0.000 1.347 156 I CB -1.144 37.089 38.000 0.387 0.000 1.041 156 I HN 0.276 nan 8.210 nan 0.000 0.415 157 L N 0.788 122.116 121.223 0.175 0.000 2.083 157 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 157 L C 2.771 179.661 176.870 0.033 0.000 1.083 157 L CA 1.661 56.511 54.840 0.017 0.000 0.752 157 L CB -0.823 41.117 42.059 -0.198 0.000 0.899 157 L HN 0.170 nan 8.230 nan 0.000 0.433 158 R N -0.835 119.692 120.500 0.046 0.000 2.073 158 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 158 R C 2.276 178.670 176.300 0.156 0.000 1.134 158 R CA 1.644 57.783 56.100 0.066 0.000 0.952 158 R CB -0.310 30.010 30.300 0.034 0.000 0.850 158 R HN 0.375 nan 8.270 nan 0.000 0.433 159 L N 0.255 121.577 121.223 0.166 0.000 2.017 159 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 159 L C 2.501 179.545 176.870 0.291 0.000 1.073 159 L CA 0.993 55.956 54.840 0.204 0.000 0.745 159 L CB -0.431 41.801 42.059 0.289 0.000 0.894 159 L HN 0.064 nan 8.230 nan 0.000 0.432 160 V N -0.440 119.633 119.914 0.265 0.000 2.287 160 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 160 V C 2.518 178.640 176.094 0.046 0.000 1.053 160 V CA 1.788 64.178 62.300 0.150 0.000 1.027 160 V CB -0.664 31.233 31.823 0.123 0.000 0.646 160 V HN 0.500 nan 8.190 nan 0.000 0.447 161 Q N -0.284 119.578 119.800 0.102 0.000 2.061 161 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 161 Q C 2.465 178.575 176.000 0.184 0.000 0.984 161 Q CA 1.913 57.812 55.803 0.160 0.000 0.846 161 Q CB -0.457 28.415 28.738 0.224 0.000 0.902 161 Q HN 0.692 nan 8.270 nan 0.000 0.421 162 A N 0.847 123.753 122.820 0.143 0.000 1.841 162 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 162 A C 1.827 179.228 177.584 -0.305 0.000 1.199 162 A CA 1.556 53.378 52.037 -0.358 0.000 0.621 162 A CB -1.052 17.734 19.000 -0.357 0.000 0.835 162 A HN 0.293 nan 8.150 nan 0.000 0.445 163 F N -0.189 119.727 119.950 -0.056 0.000 2.065 163 F HA -0.269 4.258 4.527 -0.000 0.000 0.298 163 F C 2.735 178.533 175.800 -0.003 0.000 1.112 163 F CA 2.085 60.087 58.000 0.003 0.000 1.212 163 F CB -0.959 38.104 39.000 0.105 0.000 0.975 163 F HN 0.293 nan 8.300 nan 0.000 0.476 164 Q N -0.953 118.902 119.800 0.093 0.000 2.133 164 Q HA -0.274 4.066 4.340 -0.000 0.000 0.208 164 Q C 2.190 178.171 176.000 -0.031 0.000 0.991 164 Q CA 2.176 57.994 55.803 0.023 0.000 0.867 164 Q CB -0.512 28.180 28.738 -0.076 0.000 0.911 164 Q HN 0.490 nan 8.270 nan 0.000 0.417 165 F N 0.407 120.221 119.950 -0.227 0.000 2.146 165 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 165 F C 2.498 178.090 175.800 -0.347 0.000 1.096 165 F CA 1.801 59.568 58.000 -0.388 0.000 1.275 165 F CB -0.466 38.256 39.000 -0.464 0.000 1.008 165 F HN 0.150 nan 8.300 nan 0.000 0.480 166 T N -2.283 112.254 114.554 -0.027 0.000 2.777 166 T HA -0.182 4.168 4.350 -0.000 0.000 0.266 166 T C 1.611 176.270 174.700 -0.070 0.000 1.040 166 T CA 1.495 63.570 62.100 -0.043 0.000 1.141 166 T CB -0.729 68.138 68.868 -0.003 0.000 0.868 166 T HN 0.280 nan 8.240 nan 0.000 0.444 167 D N 1.035 121.435 120.400 -0.000 0.000 2.219 167 D HA -0.007 4.633 4.640 -0.000 0.000 0.205 167 D C 2.006 178.272 176.300 -0.056 0.000 0.970 167 D CA 0.987 55.000 54.000 0.022 0.000 0.851 167 D CB -0.135 40.733 40.800 0.113 0.000 0.943 167 D HN 0.347 nan 8.370 nan 0.000 0.488 168 K N -0.393 119.896 120.400 -0.185 0.000 2.323 168 K HA 0.073 4.393 4.320 -0.000 0.000 0.197 168 K C 1.218 177.707 176.600 -0.186 0.000 1.043 168 K CA 0.671 56.816 56.287 -0.235 0.000 0.997 168 K CB 0.165 32.433 32.500 -0.386 0.000 0.807 168 K HN 0.297 nan 8.250 nan 0.000 0.497 169 H N -2.565 116.263 119.070 -0.402 0.000 2.893 169 H HA 0.240 4.796 4.556 -0.000 0.000 0.270 169 H C 0.471 175.649 175.328 -0.249 0.000 1.095 169 H CA -0.002 55.791 56.048 -0.425 0.000 1.186 169 H CB 1.198 30.443 29.762 -0.862 0.000 1.562 169 H HN 0.240 nan 8.280 nan 0.000 0.536 170 G N 1.558 110.318 108.800 -0.068 0.000 2.225 170 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.267 170 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.267 170 G C -0.078 174.813 174.900 -0.015 0.000 1.024 170 G CA 0.585 45.666 45.100 -0.031 0.000 0.784 170 G HN 0.487 nan 8.290 nan 0.000 0.507 171 E N -1.505 118.694 120.200 -0.001 0.000 2.339 171 E HA 0.679 5.029 4.350 -0.000 0.000 0.262 171 E C 0.029 176.656 176.600 0.046 0.000 0.934 171 E CA -0.584 55.850 56.400 0.057 0.000 0.802 171 E CB 2.646 32.456 29.700 0.183 0.000 1.275 171 E HN 0.654 nan 8.360 nan 0.000 0.427 172 V N -1.968 117.928 119.914 -0.029 0.000 2.715 172 V HA 0.528 4.648 4.120 -0.000 0.000 0.310 172 V C -0.597 175.348 176.094 -0.248 0.000 1.054 172 V CA -0.875 61.352 62.300 -0.122 0.000 0.928 172 V CB 1.364 33.118 31.823 -0.114 0.000 1.007 172 V HN 0.743 nan 8.190 nan 0.000 0.437 173 C N 6.145 125.226 119.300 -0.365 0.000 2.225 173 C HA 0.577 5.037 4.460 -0.000 0.000 0.328 173 C C -1.353 173.509 174.990 -0.213 0.000 1.187 173 C CA -0.771 57.957 59.018 -0.484 0.000 1.665 173 C CB -0.413 26.815 27.740 -0.853 0.000 2.253 173 C HN 0.899 nan 8.230 nan 0.000 0.497 174 P HA 0.151 nan 4.420 nan 0.000 0.272 174 P C 0.087 177.413 177.300 0.044 0.000 1.248 174 P CA 0.066 63.134 63.100 -0.054 0.000 0.799 174 P CB 0.518 32.194 31.700 -0.040 0.000 0.997 175 A N 0.117 122.967 122.820 0.049 0.000 2.577 175 A HA 0.327 4.647 4.320 -0.000 0.000 0.233 175 A C 1.588 179.218 177.584 0.077 0.000 1.076 175 A CA 0.678 52.748 52.037 0.056 0.000 0.767 175 A CB -1.535 17.495 19.000 0.050 0.000 1.017 175 A HN 0.946 nan 8.150 nan 0.000 0.511 176 G N -0.522 108.313 108.800 0.058 0.000 2.352 176 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.295 176 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.295 176 G C 0.243 175.161 174.900 0.030 0.000 0.991 176 G CA 0.984 46.105 45.100 0.035 0.000 0.796 176 G HN 1.539 nan 8.290 nan 0.000 0.511 177 W N 1.059 122.302 121.300 -0.095 0.000 2.231 177 W HA 0.504 5.165 4.660 0.001 0.000 0.341 177 W C 0.581 177.018 176.519 -0.136 0.000 1.298 177 W CA 0.272 57.538 57.345 -0.132 0.000 1.266 177 W CB 0.518 29.863 29.460 -0.191 0.000 1.172 177 W HN 0.229 nan 8.180 nan 0.000 0.568 178 K N 5.445 124.999 120.400 -1.410 0.000 2.466 178 K HA 0.422 4.742 4.320 -0.000 0.000 0.260 178 K C -2.631 172.728 176.600 -2.068 0.000 1.011 178 K CA -2.174 53.276 56.287 -1.396 0.000 0.871 178 K CB 1.363 33.473 32.500 -0.649 0.000 1.404 178 K HN 0.088 nan 8.250 nan 0.000 0.450 179 P HA -0.018 nan 4.420 nan 0.000 0.267 179 P C 0.467 177.495 177.300 -0.453 0.000 1.205 179 P CA 1.117 63.807 63.100 -0.684 0.000 0.765 179 P CB 0.507 32.046 31.700 -0.268 0.000 0.828 180 G N 1.999 110.654 108.800 -0.243 0.000 2.345 180 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 180 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 180 G C 0.421 175.241 174.900 -0.133 0.000 1.058 180 G CA -0.119 44.901 45.100 -0.133 0.000 0.632 180 G HN 0.559 nan 8.290 nan 0.000 0.508 181 S N 2.721 118.226 115.700 -0.324 0.000 2.558 181 S HA 0.412 4.882 4.470 -0.000 0.000 0.287 181 S C 0.411 175.056 174.600 0.075 0.000 1.321 181 S CA 0.575 58.655 58.200 -0.200 0.000 1.048 181 S CB 0.736 63.679 63.200 -0.427 0.000 0.844 181 S HN 0.798 nan 8.310 nan 0.000 0.512 182 D N 0.604 121.082 120.400 0.129 0.000 2.383 182 D HA 0.517 5.157 4.640 -0.000 0.000 0.248 182 D C 0.376 176.820 176.300 0.240 0.000 1.170 182 D CA -0.587 53.527 54.000 0.191 0.000 0.977 182 D CB 0.254 41.150 40.800 0.160 0.000 1.120 182 D HN 0.515 nan 8.370 nan 0.000 0.481 183 T N -3.487 111.166 114.554 0.166 0.000 2.838 183 T HA 0.573 4.923 4.350 -0.000 0.000 0.292 183 T C -0.402 174.254 174.700 -0.073 0.000 1.113 183 T CA -1.097 60.998 62.100 -0.009 0.000 1.008 183 T CB 0.957 69.795 68.868 -0.051 0.000 1.259 183 T HN 0.597 nan 8.240 nan 0.000 0.520 184 I N -0.707 119.669 120.570 -0.323 0.000 2.441 184 I HA 0.567 4.737 4.170 -0.000 0.000 0.295 184 I C -0.566 175.460 176.117 -0.151 0.000 0.994 184 I CA -0.977 60.121 61.300 -0.336 0.000 1.144 184 I CB 1.397 38.946 38.000 -0.753 0.000 1.314 184 I HN 0.616 nan 8.210 nan 0.000 0.445 185 K N 8.501 128.857 120.400 -0.075 0.000 2.292 185 K HA 0.269 4.589 4.320 -0.000 0.000 0.290 185 K C -1.977 174.606 176.600 -0.028 0.000 1.083 185 K CA -1.439 54.831 56.287 -0.028 0.000 0.918 185 K CB 0.258 32.757 32.500 -0.002 0.000 1.089 185 K HN 0.509 nan 8.250 nan 0.000 0.473 186 P HA -0.176 nan 4.420 nan 0.000 0.304 186 P C -0.788 176.523 177.300 0.019 0.000 1.487 186 P CA 0.730 63.827 63.100 -0.006 0.000 0.753 186 P CB -0.240 31.455 31.700 -0.008 0.000 1.663 187 D N -1.560 118.858 120.400 0.030 0.000 2.481 187 D HA 0.143 4.783 4.640 -0.000 0.000 0.244 187 D C 1.255 177.597 176.300 0.070 0.000 1.057 187 D CA -0.944 53.081 54.000 0.041 0.000 0.848 187 D CB 1.793 42.612 40.800 0.032 0.000 1.388 187 D HN -0.344 nan 8.370 nan 0.000 0.475 188 V N 3.379 123.335 119.914 0.070 0.000 2.233 188 V HA -0.314 3.806 4.120 -0.000 0.000 0.252 188 V C 1.853 178.011 176.094 0.107 0.000 1.063 188 V CA 2.212 64.566 62.300 0.089 0.000 1.032 188 V CB -0.614 31.245 31.823 0.059 0.000 0.645 188 V HN 0.674 nan 8.190 nan 0.000 0.446 189 N N -0.395 118.351 118.700 0.077 0.000 2.207 189 N HA -0.137 4.603 4.740 -0.000 0.000 0.182 189 N C 1.883 177.441 175.510 0.080 0.000 1.020 189 N CA 1.054 54.149 53.050 0.076 0.000 0.858 189 N CB -0.252 38.266 38.487 0.052 0.000 0.991 189 N HN 0.354 nan 8.380 nan 0.000 0.427 190 K N 1.440 121.877 120.400 0.061 0.000 2.152 190 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 190 K C 2.258 178.886 176.600 0.047 0.000 1.048 190 K CA 1.101 57.416 56.287 0.046 0.000 0.933 190 K CB -0.295 32.222 32.500 0.030 0.000 0.721 190 K HN 0.252 nan 8.250 nan 0.000 0.447 191 S N 0.388 116.130 115.700 0.069 0.000 2.399 191 S HA -0.113 4.357 4.470 -0.000 0.000 0.231 191 S C 1.638 176.267 174.600 0.049 0.000 1.022 191 S CA 0.709 58.921 58.200 0.021 0.000 0.983 191 S CB -0.190 63.114 63.200 0.174 0.000 0.803 191 S HN 0.082 nan 8.310 nan 0.000 0.480 192 K N 2.062 122.585 120.400 0.205 0.000 2.218 192 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 192 K C 1.984 178.662 176.600 0.131 0.000 1.046 192 K CA 1.688 58.126 56.287 0.251 0.000 0.933 192 K CB -0.543 32.062 32.500 0.174 0.000 0.728 192 K HN 0.945 nan 8.250 nan 0.000 0.454 193 E N -0.932 119.306 120.200 0.065 0.000 2.512 193 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 193 E C 1.359 177.964 176.600 0.008 0.000 1.083 193 E CA 0.359 56.780 56.400 0.034 0.000 0.873 193 E CB -0.099 29.620 29.700 0.031 0.000 0.897 193 E HN 0.407 nan 8.360 nan 0.000 0.514 194 Y N -0.337 119.849 120.300 -0.190 0.000 2.594 194 Y HA 0.177 4.728 4.550 0.000 0.000 0.283 194 Y C 1.184 176.941 175.900 -0.239 0.000 1.140 194 Y CA 0.035 57.965 58.100 -0.283 0.000 1.261 194 Y CB 0.054 38.224 38.460 -0.484 0.000 1.358 194 Y HN -0.069 nan 8.280 nan 0.000 0.513 195 F N 1.108 121.114 119.950 0.093 0.000 2.216 195 F HA -0.141 4.386 4.527 -0.000 0.000 0.300 195 F C 2.772 178.525 175.800 -0.078 0.000 1.085 195 F CA 1.463 59.471 58.000 0.014 0.000 1.326 195 F CB -1.111 37.956 39.000 0.111 0.000 1.027 195 F HN 0.219 nan 8.300 nan 0.000 0.497 196 S N -0.010 115.748 115.700 0.096 0.000 2.406 196 S HA -0.209 4.261 4.470 -0.000 0.000 0.228 196 S C 1.894 176.470 174.600 -0.039 0.000 1.020 196 S CA 0.956 59.178 58.200 0.037 0.000 0.965 196 S CB -0.617 62.607 63.200 0.039 0.000 0.798 196 S HN 0.432 nan 8.310 nan 0.000 0.488 197 K N 0.529 120.858 120.400 -0.119 0.000 2.555 197 K HA 0.021 4.341 4.320 -0.000 0.000 0.193 197 K C 1.696 178.195 176.600 -0.167 0.000 1.032 197 K CA 0.388 56.587 56.287 -0.147 0.000 1.004 197 K CB 0.064 32.450 32.500 -0.189 0.000 0.804 197 K HN 0.345 nan 8.250 nan 0.000 0.496 198 Q N 0.580 120.283 119.800 -0.161 0.000 2.010 198 Q HA 0.043 4.383 4.340 -0.000 0.000 0.215 198 Q C 0.703 176.675 176.000 -0.047 0.000 0.984 198 Q CA 0.936 56.669 55.803 -0.116 0.000 0.853 198 Q CB -0.544 28.146 28.738 -0.081 0.000 0.922 198 Q HN -0.018 nan 8.270 nan 0.000 0.478 199 K N 0.000 120.393 120.400 -0.012 0.000 2.780 199 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 199 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 199 K CB 0.000 32.506 32.500 0.010 0.000 1.064 199 K HN 0.000 nan 8.250 nan 0.000 0.543