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 1lj7_1_A DATA FIRST_RESID 1 DATA SEQUENCE QTDMSRKAFV FPKESDTSYV SLKAPLTKPL KAFTVcLHFY TELSSTRGYS DATA SEQUENCE IFSYATKRQD NEILIFWSKD IGYSFTVGGS EILFEVPEVT VAPVHIcTSW DATA SEQUENCE ESASGIVEFW VDGKPRVRKS LKKGYTVGAE ASIILGQEQD SXXXXXXXSQ DATA SEQUENCE SLVGDIGNVN MWDFVLSPDE INTIYLGGPF SPNVLNWRAL KYEVQGEVFT DATA SEQUENCE KPQLWP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 1 Q CA 0.000 55.806 55.803 0.006 0.000 1.022 1 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 2 T N 0.889 115.451 114.554 0.013 0.000 2.912 2 T HA 0.473 4.823 4.350 0.000 0.000 0.288 2 T C -0.816 173.856 174.700 -0.048 0.000 1.030 2 T CA -0.525 61.576 62.100 0.001 0.000 1.020 2 T CB 1.666 70.569 68.868 0.059 0.000 1.056 2 T HN 0.349 nan 8.240 nan 0.000 0.480 3 D N 2.199 122.562 120.400 -0.063 0.000 2.456 3 D HA 0.199 4.839 4.640 0.000 0.000 0.219 3 D C 0.606 176.807 176.300 -0.164 0.000 1.126 3 D CA -0.574 53.373 54.000 -0.090 0.000 0.890 3 D CB 0.545 41.321 40.800 -0.040 0.000 1.025 3 D HN 0.209 nan 8.370 nan 0.000 0.511 4 M N 1.229 120.607 119.600 -0.370 0.000 2.682 4 M HA 0.041 4.521 4.480 0.000 0.000 0.235 4 M C 0.612 176.809 176.300 -0.173 0.000 1.114 4 M CA 0.113 55.085 55.300 -0.546 0.000 1.053 4 M CB -1.128 30.582 32.600 -1.484 0.000 1.599 4 M HN 0.154 nan 8.290 nan 0.000 0.520 5 S N 1.089 116.786 115.700 -0.005 0.000 2.626 5 S HA -0.002 4.468 4.470 0.000 0.000 0.303 5 S C 1.190 175.860 174.600 0.116 0.000 1.256 5 S CA 0.473 58.774 58.200 0.168 0.000 1.069 5 S CB 0.052 63.308 63.200 0.094 0.000 0.807 5 S HN 0.539 nan 8.310 nan 0.000 0.500 6 R N 0.552 121.146 120.500 0.157 0.000 3.963 6 R HA -0.151 4.189 4.340 0.000 0.000 0.394 6 R C -0.734 175.558 176.300 -0.013 0.000 1.131 6 R CA 1.516 57.639 56.100 0.038 0.000 1.059 6 R CB -1.324 28.974 30.300 -0.005 0.000 1.614 6 R HN 0.641 nan 8.270 nan 0.000 0.546 7 K N -0.903 119.534 120.400 0.062 0.000 2.433 7 K HA 0.867 5.187 4.320 0.000 0.000 0.252 7 K C -1.095 175.534 176.600 0.048 0.000 1.015 7 K CA -0.527 55.742 56.287 -0.029 0.000 0.860 7 K CB 2.366 34.808 32.500 -0.097 0.000 1.359 7 K HN 0.076 nan 8.250 nan 0.000 0.452 8 A N 0.941 123.714 122.820 -0.079 0.000 2.574 8 A HA 0.644 4.964 4.320 0.000 0.000 0.297 8 A C -1.640 175.889 177.584 -0.093 0.000 1.062 8 A CA -0.781 51.254 52.037 -0.004 0.000 0.686 8 A CB 0.591 19.582 19.000 -0.015 0.000 1.285 8 A HN 0.469 nan 8.150 nan 0.000 0.403 9 F N 0.720 120.780 119.950 0.183 0.000 2.443 9 F HA 0.479 5.006 4.527 0.000 0.000 0.353 9 F C 0.689 176.412 175.800 -0.130 0.000 1.101 9 F CA -0.091 57.876 58.000 -0.055 0.000 1.226 9 F CB 1.689 40.642 39.000 -0.078 0.000 1.140 9 F HN 0.405 nan 8.300 nan 0.000 0.557 10 V N 5.265 125.129 119.914 -0.084 0.000 2.531 10 V HA 0.543 4.663 4.120 0.000 0.000 0.301 10 V C -1.387 174.581 176.094 -0.211 0.000 1.034 10 V CA -0.791 61.487 62.300 -0.036 0.000 0.865 10 V CB 1.128 33.009 31.823 0.097 0.000 0.995 10 V HN 0.516 nan 8.190 nan 0.000 0.424 11 F N 7.982 128.045 119.950 0.188 0.000 2.300 11 F HA 0.510 5.037 4.527 0.000 0.000 0.364 11 F C -1.539 174.334 175.800 0.121 0.000 1.090 11 F CA -2.162 55.917 58.000 0.133 0.000 1.200 11 F CB 1.194 40.247 39.000 0.088 0.000 1.493 11 F HN 0.389 nan 8.300 nan 0.000 0.518 12 P HA -0.169 nan 4.420 nan 0.000 0.214 12 P C -0.297 177.094 177.300 0.151 0.000 1.163 12 P CA 1.693 64.909 63.100 0.194 0.000 0.889 12 P CB 0.162 32.001 31.700 0.232 0.000 0.790 13 K N -1.138 119.359 120.400 0.161 0.000 2.443 13 K HA 0.404 4.724 4.320 0.000 0.000 0.251 13 K C -0.638 176.029 176.600 0.112 0.000 0.972 13 K CA -1.004 55.352 56.287 0.116 0.000 0.833 13 K CB 1.586 34.145 32.500 0.098 0.000 1.317 13 K HN -0.256 nan 8.250 nan 0.000 0.441 14 E N 1.367 121.616 120.200 0.081 0.000 2.493 14 E HA -0.018 4.332 4.350 0.000 0.000 0.255 14 E C -0.733 175.909 176.600 0.071 0.000 0.999 14 E CA 0.305 56.746 56.400 0.069 0.000 0.934 14 E CB 0.494 30.228 29.700 0.057 0.000 0.940 14 E HN 0.631 nan 8.360 nan 0.000 0.473 15 S N 2.581 118.323 115.700 0.071 0.000 2.697 15 S HA 0.354 4.824 4.470 0.000 0.000 0.289 15 S C -0.197 174.440 174.600 0.062 0.000 1.149 15 S CA -0.845 57.398 58.200 0.070 0.000 0.850 15 S CB 1.790 65.042 63.200 0.087 0.000 1.151 15 S HN 0.454 nan 8.310 nan 0.000 0.491 16 D N -0.809 119.629 120.400 0.064 0.000 2.500 16 D HA 0.244 4.884 4.640 0.000 0.000 0.217 16 D C 1.054 177.404 176.300 0.082 0.000 1.159 16 D CA 0.849 54.884 54.000 0.059 0.000 0.828 16 D CB 0.713 41.540 40.800 0.046 0.000 1.039 16 D HN 0.704 nan 8.370 nan 0.000 0.512 17 T N -3.676 110.940 114.554 0.104 0.000 3.041 17 T HA 0.255 4.605 4.350 0.000 0.000 0.276 17 T C 0.549 175.357 174.700 0.179 0.000 0.948 17 T CA -0.311 61.878 62.100 0.147 0.000 0.885 17 T CB 0.243 69.164 68.868 0.088 0.000 1.175 17 T HN -0.167 nan 8.240 nan 0.000 0.529 18 S N 2.530 118.315 115.700 0.142 0.000 2.537 18 S HA 0.689 5.159 4.470 0.000 0.000 0.275 18 S C -0.843 173.902 174.600 0.243 0.000 1.272 18 S CA -0.682 57.585 58.200 0.113 0.000 1.050 18 S CB 0.108 63.402 63.200 0.156 0.000 0.961 18 S HN 0.697 nan 8.310 nan 0.000 0.496 19 Y N -1.280 119.104 120.300 0.139 0.000 2.765 19 Y HA 0.622 5.172 4.550 0.000 0.000 0.350 19 Y C -1.973 173.984 175.900 0.096 0.000 1.196 19 Y CA -1.454 56.718 58.100 0.120 0.000 1.119 19 Y CB 0.295 38.755 38.460 -0.001 0.000 1.368 19 Y HN 0.325 nan 8.280 nan 0.000 0.463 20 V N 1.963 122.033 119.914 0.259 0.000 2.604 20 V HA 0.703 4.823 4.120 0.000 0.000 0.305 20 V C -0.608 175.608 176.094 0.203 0.000 1.043 20 V CA -0.432 61.873 62.300 0.009 0.000 0.888 20 V CB 1.728 33.329 31.823 -0.370 0.000 0.995 20 V HN 0.848 nan 8.190 nan 0.000 0.429 21 S N 4.858 120.666 115.700 0.180 0.000 2.530 21 S HA 0.698 5.168 4.470 0.000 0.000 0.322 21 S C -1.008 173.692 174.600 0.167 0.000 1.085 21 S CA -0.534 57.781 58.200 0.192 0.000 1.096 21 S CB 0.558 63.894 63.200 0.225 0.000 0.988 21 S HN 0.419 nan 8.310 nan 0.000 0.466 22 L N 4.538 125.854 121.223 0.155 0.000 2.325 22 L HA 0.558 4.898 4.340 0.000 0.000 0.279 22 L C 0.204 177.151 176.870 0.127 0.000 1.054 22 L CA 0.050 55.007 54.840 0.196 0.000 0.804 22 L CB 1.108 43.322 42.059 0.258 0.000 1.200 22 L HN 0.659 nan 8.230 nan 0.000 0.436 23 K N 2.134 122.611 120.400 0.128 0.000 2.367 23 K HA 0.707 5.027 4.320 0.000 0.000 0.263 23 K C -0.701 175.954 176.600 0.092 0.000 1.000 23 K CA -0.362 55.973 56.287 0.080 0.000 0.891 23 K CB 1.519 34.054 32.500 0.059 0.000 1.117 23 K HN 0.721 nan 8.250 nan 0.000 0.443 24 A N 4.054 126.923 122.820 0.083 0.000 2.274 24 A HA 0.390 4.710 4.320 0.000 0.000 0.309 24 A C -2.018 175.615 177.584 0.082 0.000 1.226 24 A CA -1.429 50.671 52.037 0.105 0.000 0.853 24 A CB 0.125 19.212 19.000 0.146 0.000 1.146 24 A HN 0.528 nan 8.150 nan 0.000 0.518 25 P HA 0.144 nan 4.420 nan 0.000 0.225 25 P C -0.593 176.755 177.300 0.080 0.000 1.768 25 P CA -0.181 62.960 63.100 0.069 0.000 0.943 25 P CB -0.252 31.487 31.700 0.064 0.000 1.936 26 L N 2.075 123.350 121.223 0.087 0.000 2.397 26 L HA 0.219 4.559 4.340 0.000 0.000 0.271 26 L C 1.590 178.510 176.870 0.082 0.000 1.148 26 L CA 0.943 55.844 54.840 0.103 0.000 0.825 26 L CB 0.796 42.932 42.059 0.128 0.000 1.117 26 L HN 0.223 nan 8.230 nan 0.000 0.456 27 T N -1.115 113.491 114.554 0.087 0.000 3.051 27 T HA 0.278 4.628 4.350 0.000 0.000 0.254 27 T C 0.540 175.285 174.700 0.076 0.000 0.916 27 T CA -0.313 61.830 62.100 0.071 0.000 0.894 27 T CB 0.355 69.260 68.868 0.062 0.000 1.251 27 T HN 0.313 nan 8.240 nan 0.000 0.517 28 K N 2.788 123.245 120.400 0.095 0.000 2.259 28 K HA 0.538 4.858 4.320 0.000 0.000 0.252 28 K C -2.956 173.717 176.600 0.121 0.000 0.936 28 K CA -2.295 54.051 56.287 0.098 0.000 0.810 28 K CB 1.987 34.548 32.500 0.101 0.000 1.143 28 K HN 0.168 nan 8.250 nan 0.000 0.427 29 P HA 0.096 nan 4.420 nan 0.000 0.271 29 P C -0.450 176.957 177.300 0.178 0.000 1.216 29 P CA -0.616 62.565 63.100 0.134 0.000 0.776 29 P CB 0.473 32.232 31.700 0.098 0.000 0.881 30 L N 3.430 124.785 121.223 0.219 0.000 2.367 30 L HA 0.166 4.506 4.340 0.000 0.000 0.275 30 L C 1.506 178.627 176.870 0.418 0.000 1.129 30 L CA 0.669 55.692 54.840 0.306 0.000 0.839 30 L CB -0.070 42.169 42.059 0.300 0.000 1.133 30 L HN 0.444 nan 8.230 nan 0.000 0.453 31 K N 1.475 122.096 120.400 0.369 0.000 2.402 31 K HA 0.632 4.952 4.320 0.000 0.000 0.204 31 K C -0.661 176.003 176.600 0.107 0.000 1.056 31 K CA 0.291 56.748 56.287 0.282 0.000 1.069 31 K CB 0.752 33.340 32.500 0.147 0.000 0.888 31 K HN 0.735 nan 8.250 nan 0.000 0.546 32 A N 0.041 123.059 122.820 0.331 0.000 2.571 32 A HA 0.528 4.848 4.320 0.000 0.000 0.296 32 A C -1.740 176.150 177.584 0.511 0.000 1.005 32 A CA -0.898 51.259 52.037 0.200 0.000 0.682 32 A CB 0.359 19.361 19.000 0.004 0.000 1.292 32 A HN 0.198 nan 8.150 nan 0.000 0.420 33 F N -1.476 118.649 119.950 0.291 0.000 2.807 33 F HA 0.879 5.406 4.527 0.000 0.000 0.316 33 F C -0.823 175.050 175.800 0.123 0.000 1.162 33 F CA -0.457 57.677 58.000 0.223 0.000 0.910 33 F CB 1.330 40.486 39.000 0.260 0.000 1.314 33 F HN 0.673 nan 8.300 nan 0.000 0.454 34 T N 1.947 116.655 114.554 0.257 0.000 3.109 34 T HA 0.579 4.929 4.350 0.000 0.000 0.311 34 T C -1.815 173.037 174.700 0.253 0.000 1.011 34 T CA -0.704 61.410 62.100 0.023 0.000 1.026 34 T CB 1.386 70.060 68.868 -0.323 0.000 1.047 34 T HN 1.083 nan 8.240 nan 0.000 0.448 35 V N 2.619 122.602 119.914 0.115 0.000 2.588 35 V HA 0.805 4.925 4.120 0.000 0.000 0.304 35 V C -1.063 174.931 176.094 -0.167 0.000 1.042 35 V CA -0.345 61.956 62.300 0.002 0.000 0.877 35 V CB 0.962 32.648 31.823 -0.227 0.000 0.996 35 V HN 1.153 nan 8.190 nan 0.000 0.425 36 c N 6.611 125.130 118.600 -0.134 0.000 2.634 36 c HA 0.973 5.543 4.570 0.000 0.000 0.313 36 c C -0.508 173.393 174.090 -0.316 0.000 1.198 36 c CA -0.747 55.404 56.329 -0.295 0.000 1.605 36 c CB 0.874 43.279 42.510 -0.176 0.000 2.196 36 c HN 1.160 nan 8.230 nan 0.000 0.486 37 L N 0.062 120.997 121.223 -0.480 0.000 2.940 37 L HA 0.648 4.988 4.340 0.000 0.000 0.270 37 L C -1.233 175.380 176.870 -0.428 0.000 1.030 37 L CA -0.529 54.112 54.840 -0.332 0.000 0.928 37 L CB 1.201 43.159 42.059 -0.168 0.000 1.506 37 L HN 0.702 nan 8.230 nan 0.000 0.405 38 H N 0.355 119.223 119.070 -0.337 0.000 2.495 38 H HA 0.842 5.398 4.556 0.000 0.000 0.348 38 H C -1.549 173.475 175.328 -0.506 0.000 1.113 38 H CA -0.102 55.549 56.048 -0.662 0.000 1.195 38 H CB 1.862 30.870 29.762 -1.256 0.000 1.521 38 H HN 0.711 nan 8.280 nan 0.000 0.509 39 F N 2.484 122.193 119.950 -0.403 0.000 2.615 39 F HA 0.439 4.966 4.527 0.000 0.000 0.312 39 F C -2.517 173.311 175.800 0.046 0.000 1.119 39 F CA -1.117 56.821 58.000 -0.103 0.000 0.979 39 F CB 1.082 40.084 39.000 0.003 0.000 1.266 39 F HN 0.404 nan 8.300 nan 0.000 0.444 40 Y N 2.891 123.283 120.300 0.153 0.000 2.346 40 Y HA 0.711 5.261 4.550 0.000 0.000 0.332 40 Y C -1.073 174.927 175.900 0.167 0.000 0.985 40 Y CA -0.972 57.182 58.100 0.091 0.000 1.112 40 Y CB 1.626 40.236 38.460 0.250 0.000 1.170 40 Y HN 1.099 nan 8.280 nan 0.000 0.447 41 T N 3.282 117.851 114.554 0.024 0.000 2.816 41 T HA 0.335 4.685 4.350 0.000 0.000 0.299 41 T C -0.326 174.273 174.700 -0.168 0.000 1.230 41 T CA -0.415 61.578 62.100 -0.178 0.000 1.007 41 T CB 1.853 70.582 68.868 -0.231 0.000 1.289 41 T HN 0.755 nan 8.240 nan 0.000 0.508 42 E N 0.775 120.882 120.200 -0.156 0.000 2.498 42 E HA 0.201 4.551 4.350 0.000 0.000 0.203 42 E C 1.287 177.892 176.600 0.008 0.000 1.013 42 E CA -0.045 56.317 56.400 -0.063 0.000 0.927 42 E CB 0.212 29.873 29.700 -0.066 0.000 1.012 42 E HN 0.382 nan 8.360 nan 0.000 0.482 43 L N 0.516 121.742 121.223 0.005 0.000 2.017 43 L HA -0.159 4.181 4.340 0.000 0.000 0.208 43 L C 2.035 179.074 176.870 0.281 0.000 1.073 43 L CA 1.448 56.378 54.840 0.149 0.000 0.745 43 L CB -1.136 41.038 42.059 0.192 0.000 0.894 43 L HN 0.073 nan 8.230 nan 0.000 0.432 44 S N 0.066 115.949 115.700 0.306 0.000 2.615 44 S HA -0.372 4.098 4.470 0.000 0.000 0.330 44 S C 1.936 176.795 174.600 0.432 0.000 1.300 44 S CA 2.414 60.734 58.200 0.200 0.000 1.166 44 S CB -0.984 62.121 63.200 -0.158 0.000 1.246 44 S HN 0.693 nan 8.310 nan 0.000 0.442 45 S N 0.309 116.158 115.700 0.249 0.000 2.461 45 S HA -0.037 4.433 4.470 0.000 0.000 0.228 45 S C 1.903 176.608 174.600 0.176 0.000 1.005 45 S CA 1.325 59.651 58.200 0.209 0.000 0.942 45 S CB -0.528 62.754 63.200 0.137 0.000 0.776 45 S HN 0.858 nan 8.310 nan 0.000 0.514 46 T N 0.940 115.601 114.554 0.179 0.000 2.990 46 T HA 0.220 4.570 4.350 0.000 0.000 0.237 46 T C 0.826 175.612 174.700 0.143 0.000 1.009 46 T CA -0.111 62.071 62.100 0.137 0.000 1.195 46 T CB -0.124 68.811 68.868 0.112 0.000 0.885 46 T HN 0.625 nan 8.240 nan 0.000 0.424 47 R N 0.078 120.691 120.500 0.188 0.000 3.045 47 R HA 0.764 5.104 4.340 0.000 0.000 0.245 47 R C 0.085 176.503 176.300 0.197 0.000 1.333 47 R CA -0.904 55.295 56.100 0.164 0.000 1.036 47 R CB 0.695 31.080 30.300 0.142 0.000 1.340 47 R HN 0.285 nan 8.270 nan 0.000 0.488 48 G N -0.660 108.205 108.800 0.109 0.000 2.491 48 G HA2 0.628 4.588 3.960 0.000 0.000 0.327 48 G HA3 0.628 4.588 3.960 0.000 0.000 0.327 48 G C -1.493 173.321 174.900 -0.143 0.000 1.189 48 G CA -0.699 44.357 45.100 -0.073 0.000 0.956 48 G HN 0.641 nan 8.290 nan 0.000 0.491 49 Y N -2.181 117.821 120.300 -0.496 0.000 2.677 49 Y HA 0.714 5.264 4.550 0.000 0.000 0.334 49 Y C -0.383 174.951 175.900 -0.944 0.000 1.196 49 Y CA -1.676 56.115 58.100 -0.516 0.000 1.059 49 Y CB 1.074 39.396 38.460 -0.231 0.000 1.315 49 Y HN 0.648 nan 8.280 nan 0.000 0.455 50 S N 0.952 116.545 115.700 -0.179 0.000 2.480 50 S HA 0.582 5.052 4.470 0.000 0.000 0.286 50 S C 0.043 174.664 174.600 0.035 0.000 1.180 50 S CA -0.560 57.622 58.200 -0.030 0.000 1.075 50 S CB 0.199 63.489 63.200 0.150 0.000 0.996 50 S HN 0.726 nan 8.310 nan 0.000 0.487 51 I N 2.921 123.540 120.570 0.082 0.000 2.681 51 I HA 0.322 4.492 4.170 0.000 0.000 0.247 51 I C -0.049 176.196 176.117 0.213 0.000 1.091 51 I CA 0.287 61.614 61.300 0.046 0.000 1.442 51 I CB 0.151 38.123 38.000 -0.046 0.000 1.219 51 I HN 0.585 nan 8.210 nan 0.000 0.451 52 F N 1.046 121.061 119.950 0.107 0.000 2.536 52 F HA 0.497 5.024 4.527 0.000 0.000 0.322 52 F C -0.291 175.604 175.800 0.158 0.000 1.144 52 F CA -0.782 57.302 58.000 0.140 0.000 0.924 52 F CB 1.657 40.758 39.000 0.168 0.000 1.181 52 F HN -0.294 nan 8.300 nan 0.000 0.438 53 S N 6.193 121.668 115.700 -0.375 0.000 2.498 53 S HA 0.495 4.965 4.470 0.000 0.000 0.317 53 S C -1.955 172.387 174.600 -0.430 0.000 1.090 53 S CA -0.316 57.721 58.200 -0.271 0.000 1.089 53 S CB 0.576 63.692 63.200 -0.140 0.000 0.997 53 S HN 0.609 nan 8.310 nan 0.000 0.470 54 Y N 4.246 124.309 120.300 -0.394 0.000 2.363 54 Y HA 0.666 5.216 4.550 0.000 0.000 0.325 54 Y C -0.509 175.282 175.900 -0.181 0.000 0.984 54 Y CA -0.529 57.386 58.100 -0.308 0.000 1.248 54 Y CB 0.982 39.304 38.460 -0.230 0.000 1.116 54 Y HN 0.868 nan 8.280 nan 0.000 0.470 55 A N 3.964 126.673 122.820 -0.184 0.000 2.374 55 A HA 0.868 5.188 4.320 0.000 0.000 0.317 55 A C -0.722 176.777 177.584 -0.142 0.000 1.094 55 A CA -0.612 51.364 52.037 -0.100 0.000 0.765 55 A CB 1.146 20.079 19.000 -0.112 0.000 1.268 55 A HN 0.620 nan 8.150 nan 0.000 0.438 56 T N 0.707 115.236 114.554 -0.042 0.000 2.932 56 T HA 0.359 4.709 4.350 0.000 0.000 0.289 56 T C 1.114 175.796 174.700 -0.030 0.000 1.039 56 T CA -0.688 61.394 62.100 -0.032 0.000 1.024 56 T CB 1.794 70.688 68.868 0.043 0.000 1.090 56 T HN 0.651 nan 8.240 nan 0.000 0.496 57 K N 0.572 120.954 120.400 -0.029 0.000 2.034 57 K HA -0.173 4.147 4.320 0.000 0.000 0.214 57 K C 2.424 179.015 176.600 -0.015 0.000 1.051 57 K CA 1.422 57.693 56.287 -0.026 0.000 0.931 57 K CB -0.026 32.462 32.500 -0.021 0.000 0.715 57 K HN 0.411 nan 8.250 nan 0.000 0.446 58 R N 0.319 120.819 120.500 0.000 0.000 2.115 58 R HA -0.098 4.242 4.340 0.000 0.000 0.226 58 R C 0.031 176.340 176.300 0.014 0.000 1.100 58 R CA 1.048 57.154 56.100 0.010 0.000 0.980 58 R CB 0.246 30.559 30.300 0.021 0.000 0.875 58 R HN 0.087 nan 8.270 nan 0.000 0.445 59 Q N 0.790 120.602 119.800 0.019 0.000 2.275 59 Q HA 0.078 4.418 4.340 0.000 0.000 0.266 59 Q C -0.591 175.401 176.000 -0.013 0.000 1.002 59 Q CA -0.480 55.329 55.803 0.010 0.000 0.761 59 Q CB 1.933 30.699 28.738 0.046 0.000 1.255 59 Q HN 0.238 nan 8.270 nan 0.000 0.446 60 D N 2.215 122.592 120.400 -0.038 0.000 2.323 60 D HA -0.065 4.575 4.640 0.000 0.000 0.209 60 D C -0.418 175.846 176.300 -0.059 0.000 0.973 60 D CA 0.348 54.314 54.000 -0.056 0.000 0.874 60 D CB 0.252 41.013 40.800 -0.066 0.000 0.930 60 D HN 0.608 nan 8.370 nan 0.000 0.521 61 N N 0.450 119.110 118.700 -0.066 0.000 2.699 61 N HA 0.049 4.789 4.740 0.000 0.000 0.317 61 N C 0.485 175.933 175.510 -0.104 0.000 1.661 61 N CA -0.191 52.807 53.050 -0.086 0.000 0.979 61 N CB 0.988 39.401 38.487 -0.122 0.000 1.329 61 N HN -0.055 nan 8.380 nan 0.000 0.497 62 E N 1.122 121.300 120.200 -0.036 0.000 2.058 62 E HA -0.078 4.272 4.350 0.000 0.000 0.194 62 E C 0.167 176.648 176.600 -0.199 0.000 0.997 62 E CA 1.149 57.517 56.400 -0.053 0.000 0.801 62 E CB 0.235 30.027 29.700 0.154 0.000 0.746 62 E HN 0.521 nan 8.360 nan 0.000 0.450 63 I N -0.714 119.780 120.570 -0.126 0.000 2.611 63 I HA 0.401 4.571 4.170 0.000 0.000 0.287 63 I C -2.136 174.007 176.117 0.043 0.000 1.184 63 I CA -0.886 60.312 61.300 -0.170 0.000 1.054 63 I CB 1.737 39.506 38.000 -0.386 0.000 1.257 63 I HN 0.001 nan 8.210 nan 0.000 0.435 64 L N 7.799 129.048 121.223 0.042 0.000 2.476 64 L HA 0.684 5.024 4.340 0.000 0.000 0.269 64 L C -1.762 175.308 176.870 0.334 0.000 0.965 64 L CA -0.401 54.552 54.840 0.189 0.000 0.845 64 L CB 1.678 43.786 42.059 0.080 0.000 1.259 64 L HN 0.655 nan 8.230 nan 0.000 0.403 65 I N 5.405 126.276 120.570 0.502 0.000 2.297 65 I HA 0.352 4.522 4.170 0.000 0.000 0.291 65 I C -0.805 175.596 176.117 0.474 0.000 1.033 65 I CA -0.042 61.593 61.300 0.558 0.000 1.253 65 I CB 0.912 39.221 38.000 0.516 0.000 1.396 65 I HN 0.502 nan 8.210 nan 0.000 0.476 66 F N 6.723 126.845 119.950 0.286 0.000 2.611 66 F HA 0.532 5.059 4.527 0.000 0.000 0.324 66 F C -1.375 174.565 175.800 0.233 0.000 1.061 66 F CA -0.729 57.384 58.000 0.189 0.000 0.954 66 F CB 2.420 41.465 39.000 0.074 0.000 1.301 66 F HN 0.401 nan 8.300 nan 0.000 0.482 67 W N 5.170 126.158 121.300 -0.520 0.000 2.391 67 W HA 0.440 5.100 4.660 0.000 0.000 0.312 67 W C -1.366 174.901 176.519 -0.420 0.000 1.003 67 W CA -0.923 56.140 57.345 -0.470 0.000 1.375 67 W CB 1.527 30.436 29.460 -0.919 0.000 1.253 67 W HN 0.616 nan 8.180 nan 0.000 0.416 68 S N 5.312 120.707 115.700 -0.509 0.000 2.430 68 S HA 0.189 4.659 4.470 0.000 0.000 0.289 68 S C 0.192 174.302 174.600 -0.816 0.000 1.143 68 S CA -0.526 57.452 58.200 -0.369 0.000 1.067 68 S CB 1.610 64.711 63.200 -0.165 0.000 0.964 68 S HN 0.493 nan 8.310 nan 0.000 0.485 69 K N 1.931 122.022 120.400 -0.514 0.000 2.580 69 K HA -0.115 4.205 4.320 0.000 0.000 0.278 69 K C -0.096 176.323 176.600 -0.302 0.000 0.960 69 K CA 1.010 57.108 56.287 -0.316 0.000 0.988 69 K CB -0.145 32.331 32.500 -0.039 0.000 0.887 69 K HN 0.849 nan 8.250 nan 0.000 0.509 70 D N 1.108 121.400 120.400 -0.180 0.000 3.044 70 D HA -0.245 4.395 4.640 0.000 0.000 0.223 70 D C 0.675 176.851 176.300 -0.206 0.000 1.191 70 D CA 1.549 55.471 54.000 -0.130 0.000 0.881 70 D CB -0.710 40.052 40.800 -0.063 0.000 1.115 70 D HN 0.560 nan 8.370 nan 0.000 0.408 71 I N -2.679 117.659 120.570 -0.386 0.000 3.746 71 I HA 0.427 4.597 4.170 0.000 0.000 0.262 71 I C 1.540 177.403 176.117 -0.423 0.000 1.153 71 I CA 0.512 61.606 61.300 -0.343 0.000 1.395 71 I CB 0.560 38.371 38.000 -0.315 0.000 1.589 71 I HN 0.206 nan 8.210 nan 0.000 0.441 72 G N -0.128 108.189 108.800 -0.804 0.000 2.347 72 G HA2 0.053 4.013 3.960 0.000 0.000 0.224 72 G HA3 0.053 4.013 3.960 0.000 0.000 0.224 72 G C -1.843 172.645 174.900 -0.686 0.000 1.318 72 G CA -0.793 43.862 45.100 -0.742 0.000 1.016 72 G HN -0.090 nan 8.290 nan 0.000 0.469 73 Y N 0.772 121.087 120.300 0.025 0.000 2.299 73 Y HA 0.642 5.192 4.550 0.000 0.000 0.326 73 Y C 0.914 176.826 175.900 0.020 0.000 1.164 73 Y CA 0.070 58.259 58.100 0.149 0.000 1.234 73 Y CB 1.997 40.556 38.460 0.166 0.000 1.219 73 Y HN 0.551 nan 8.280 nan 0.000 0.497 74 S N 5.131 121.008 115.700 0.294 0.000 2.667 74 S HA 0.396 4.866 4.470 0.000 0.000 0.304 74 S C -1.359 173.422 174.600 0.303 0.000 1.135 74 S CA -0.568 57.738 58.200 0.176 0.000 1.125 74 S CB -0.352 62.910 63.200 0.104 0.000 0.996 74 S HN 0.435 nan 8.310 nan 0.000 0.474 75 F N 5.127 125.137 119.950 0.101 0.000 2.410 75 F HA 0.643 5.170 4.527 0.000 0.000 0.349 75 F C 0.137 175.982 175.800 0.076 0.000 1.117 75 F CA -0.264 57.851 58.000 0.192 0.000 1.104 75 F CB 1.568 40.759 39.000 0.318 0.000 1.122 75 F HN 0.524 nan 8.300 nan 0.000 0.483 76 T N 6.549 120.812 114.554 -0.486 0.000 2.937 76 T HA 0.543 4.893 4.350 0.000 0.000 0.297 76 T C -1.969 172.364 174.700 -0.612 0.000 0.991 76 T CA -0.659 61.145 62.100 -0.494 0.000 0.990 76 T CB 0.876 69.585 68.868 -0.266 0.000 0.991 76 T HN 0.731 nan 8.240 nan 0.000 0.440 77 V N 4.806 124.329 119.914 -0.652 0.000 2.444 77 V HA 0.760 4.880 4.120 0.000 0.000 0.294 77 V C 0.817 176.553 176.094 -0.596 0.000 1.022 77 V CA 0.829 62.757 62.300 -0.621 0.000 0.850 77 V CB 0.495 31.864 31.823 -0.757 0.000 0.992 77 V HN 1.775 nan 8.190 nan 0.000 0.426 78 G N 4.479 112.964 108.800 -0.525 0.000 2.256 78 G HA2 0.094 4.054 3.960 0.000 0.000 0.272 78 G HA3 0.094 4.054 3.960 0.000 0.000 0.272 78 G C 1.401 176.056 174.900 -0.408 0.000 1.076 78 G CA 0.847 45.586 45.100 -0.601 0.000 0.882 78 G HN 2.567 nan 8.290 nan 0.000 0.497 79 G N -1.617 107.013 108.800 -0.283 0.000 2.347 79 G HA2 -0.167 3.793 3.960 0.000 0.000 0.247 79 G HA3 -0.167 3.793 3.960 0.000 0.000 0.247 79 G C 0.774 175.547 174.900 -0.212 0.000 1.037 79 G CA 0.835 45.809 45.100 -0.210 0.000 0.622 79 G HN 1.838 nan 8.290 nan 0.000 0.521 80 S N 1.220 116.770 115.700 -0.249 0.000 2.499 80 S HA 0.498 4.968 4.470 0.000 0.000 0.275 80 S C 0.027 174.494 174.600 -0.223 0.000 1.257 80 S CA -0.151 57.925 58.200 -0.207 0.000 1.050 80 S CB 1.486 64.573 63.200 -0.189 0.000 0.937 80 S HN 0.534 nan 8.310 nan 0.000 0.490 81 E N 3.590 123.678 120.200 -0.187 0.000 2.191 81 E HA 0.567 4.917 4.350 0.000 0.000 0.274 81 E C -1.135 175.365 176.600 -0.167 0.000 0.948 81 E CA -0.544 55.744 56.400 -0.186 0.000 0.802 81 E CB 1.063 30.656 29.700 -0.178 0.000 1.137 81 E HN 0.580 nan 8.360 nan 0.000 0.397 82 I N 3.860 124.328 120.570 -0.170 0.000 2.740 82 I HA 0.337 4.507 4.170 0.000 0.000 0.303 82 I C -1.678 174.265 176.117 -0.290 0.000 1.044 82 I CA -1.124 60.043 61.300 -0.222 0.000 1.064 82 I CB 1.528 39.398 38.000 -0.217 0.000 1.249 82 I HN 0.491 nan 8.210 nan 0.000 0.433 83 L N 6.403 127.396 121.223 -0.383 0.000 2.362 83 L HA 0.459 4.799 4.340 0.000 0.000 0.275 83 L C -1.250 175.332 176.870 -0.480 0.000 0.998 83 L CA -0.055 54.577 54.840 -0.347 0.000 0.820 83 L CB 1.455 43.386 42.059 -0.214 0.000 1.270 83 L HN 0.319 nan 8.230 nan 0.000 0.415 84 F N 2.745 122.607 119.950 -0.147 0.000 2.307 84 F HA 0.359 4.886 4.527 0.000 0.000 0.369 84 F C 0.722 176.481 175.800 -0.068 0.000 1.076 84 F CA -0.905 57.003 58.000 -0.154 0.000 1.149 84 F CB 0.401 39.167 39.000 -0.389 0.000 1.410 84 F HN 0.430 nan 8.300 nan 0.000 0.481 85 E N 1.599 121.841 120.200 0.070 0.000 2.437 85 E HA 0.269 4.619 4.350 0.000 0.000 0.263 85 E C -0.675 175.974 176.600 0.082 0.000 1.030 85 E CA -0.004 56.408 56.400 0.019 0.000 0.934 85 E CB 1.441 31.134 29.700 -0.012 0.000 0.943 85 E HN 0.197 nan 8.360 nan 0.000 0.444 86 V N 4.162 124.102 119.914 0.044 0.000 2.559 86 V HA 0.082 4.202 4.120 0.000 0.000 0.289 86 V C -1.426 174.716 176.094 0.080 0.000 1.036 86 V CA -1.006 61.360 62.300 0.111 0.000 0.887 86 V CB 1.547 33.493 31.823 0.206 0.000 1.022 86 V HN 0.692 nan 8.190 nan 0.000 0.442 87 P HA -0.055 nan 4.420 nan 0.000 0.210 87 P C 0.413 177.760 177.300 0.078 0.000 1.192 87 P CA 0.733 63.865 63.100 0.052 0.000 0.913 87 P CB 0.669 32.392 31.700 0.039 0.000 0.774 88 E N 0.744 120.992 120.200 0.081 0.000 2.044 88 E HA 0.292 4.642 4.350 0.000 0.000 0.282 88 E C -0.805 175.860 176.600 0.108 0.000 1.031 88 E CA -0.584 55.867 56.400 0.084 0.000 0.824 88 E CB 0.877 30.614 29.700 0.063 0.000 1.076 88 E HN -0.156 nan 8.360 nan 0.000 0.395 89 V N 4.440 124.432 119.914 0.130 0.000 2.583 89 V HA 0.273 4.393 4.120 0.000 0.000 0.287 89 V C -0.282 175.859 176.094 0.077 0.000 1.051 89 V CA 0.213 62.588 62.300 0.126 0.000 1.010 89 V CB 1.647 33.575 31.823 0.175 0.000 0.988 89 V HN 0.735 nan 8.190 nan 0.000 0.478 90 T N 5.219 119.805 114.554 0.052 0.000 2.812 90 T HA 0.353 4.703 4.350 0.000 0.000 0.282 90 T C -0.796 173.930 174.700 0.042 0.000 0.990 90 T CA -0.311 61.817 62.100 0.046 0.000 0.960 90 T CB 1.338 70.230 68.868 0.040 0.000 0.948 90 T HN 0.956 nan 8.240 nan 0.000 0.438 91 V N 5.373 125.328 119.914 0.068 0.000 2.397 91 V HA 0.728 4.849 4.120 0.000 0.000 0.262 91 V C -0.074 176.105 176.094 0.140 0.000 1.047 91 V CA 0.781 63.154 62.300 0.122 0.000 1.003 91 V CB -0.853 31.049 31.823 0.131 0.000 1.037 91 V HN 1.214 nan 8.190 nan 0.000 0.480 92 A N 6.530 129.429 122.820 0.132 0.000 2.571 92 A HA 0.688 5.008 4.320 0.000 0.000 0.296 92 A C -3.260 174.159 177.584 -0.275 0.000 1.005 92 A CA -1.082 50.883 52.037 -0.119 0.000 0.682 92 A CB 0.958 19.899 19.000 -0.098 0.000 1.292 92 A HN 0.613 nan 8.150 nan 0.000 0.420 93 P HA 0.321 nan 4.420 nan 0.000 0.265 93 P C -0.406 176.711 177.300 -0.305 0.000 1.193 93 P CA 0.183 63.029 63.100 -0.423 0.000 0.765 93 P CB 0.845 32.377 31.700 -0.281 0.000 0.823 94 V N 3.438 123.063 119.914 -0.481 0.000 2.823 94 V HA 0.573 4.693 4.120 0.000 0.000 0.312 94 V C -1.370 174.400 176.094 -0.540 0.000 1.072 94 V CA -0.800 61.229 62.300 -0.451 0.000 0.937 94 V CB 1.982 33.518 31.823 -0.478 0.000 1.013 94 V HN 0.626 nan 8.190 nan 0.000 0.430 95 H N 5.883 124.628 119.070 -0.541 0.000 2.489 95 H HA 0.770 5.326 4.556 0.000 0.000 0.343 95 H C -0.528 174.485 175.328 -0.526 0.000 1.086 95 H CA -0.241 55.366 56.048 -0.736 0.000 1.198 95 H CB 1.616 30.847 29.762 -0.884 0.000 1.490 95 H HN 0.930 nan 8.280 nan 0.000 0.504 96 I N 1.666 121.633 120.570 -1.005 0.000 2.828 96 I HA 0.650 4.820 4.170 0.000 0.000 0.302 96 I C -1.325 174.257 176.117 -0.891 0.000 1.101 96 I CA -0.938 59.863 61.300 -0.832 0.000 1.031 96 I CB 2.133 39.703 38.000 -0.716 0.000 1.231 96 I HN 0.559 nan 8.210 nan 0.000 0.427 97 c N 2.693 120.851 118.600 -0.736 0.000 2.551 97 c HA 0.760 5.330 4.570 0.000 0.000 0.332 97 c C 0.033 173.779 174.090 -0.574 0.000 1.139 97 c CA -0.198 55.783 56.329 -0.579 0.000 1.328 97 c CB 1.529 43.731 42.510 -0.513 0.000 1.903 97 c HN 0.904 nan 8.230 nan 0.000 0.459 98 T N 1.981 116.225 114.554 -0.516 0.000 2.900 98 T HA 0.877 5.227 4.350 0.000 0.000 0.295 98 T C -0.712 173.752 174.700 -0.394 0.000 1.044 98 T CA -0.154 61.640 62.100 -0.510 0.000 0.995 98 T CB 1.339 69.806 68.868 -0.668 0.000 1.072 98 T HN 1.026 nan 8.240 nan 0.000 0.473 99 S N 2.866 118.345 115.700 -0.368 0.000 2.541 99 S HA 0.739 5.209 4.470 0.000 0.000 0.271 99 S C -1.740 172.706 174.600 -0.255 0.000 1.133 99 S CA -1.017 56.944 58.200 -0.398 0.000 0.876 99 S CB 1.407 64.430 63.200 -0.294 0.000 1.105 99 S HN 0.950 nan 8.310 nan 0.000 0.470 100 W N 2.003 122.917 121.300 -0.643 0.000 2.915 100 W HA 0.699 5.360 4.660 0.000 0.000 0.337 100 W C -1.413 175.010 176.519 -0.159 0.000 1.102 100 W CA -0.478 56.702 57.345 -0.275 0.000 1.224 100 W CB 1.478 30.863 29.460 -0.124 0.000 1.416 100 W HN 0.937 nan 8.180 nan 0.000 0.503 101 E N 4.356 123.997 120.200 -0.931 0.000 2.255 101 E HA 0.201 4.551 4.350 0.000 0.000 0.256 101 E C 0.190 176.073 176.600 -1.195 0.000 0.887 101 E CA -0.147 55.707 56.400 -0.910 0.000 0.782 101 E CB 2.213 31.678 29.700 -0.392 0.000 1.214 101 E HN 0.518 nan 8.360 nan 0.000 0.417 102 S N 3.511 118.346 115.700 -1.441 0.000 2.359 102 S HA -0.260 4.210 4.470 0.000 0.000 0.223 102 S C 1.908 176.358 174.600 -0.249 0.000 1.039 102 S CA 2.032 59.826 58.200 -0.677 0.000 1.042 102 S CB -0.253 62.813 63.200 -0.224 0.000 0.915 102 S HN 0.688 nan 8.310 nan 0.000 0.439 103 A N 0.157 122.854 122.820 -0.205 0.000 2.159 103 A HA -0.127 4.193 4.320 0.000 0.000 0.222 103 A C 2.157 179.694 177.584 -0.077 0.000 1.163 103 A CA 2.527 54.506 52.037 -0.097 0.000 0.664 103 A CB -0.582 18.369 19.000 -0.081 0.000 0.803 103 A HN 0.926 nan 8.150 nan 0.000 0.470 104 S N -5.001 110.628 115.700 -0.117 0.000 2.648 104 S HA 0.421 4.891 4.470 0.000 0.000 0.270 104 S C 1.327 175.904 174.600 -0.039 0.000 1.080 104 S CA 1.082 59.244 58.200 -0.063 0.000 1.159 104 S CB -0.169 62.992 63.200 -0.064 0.000 1.091 104 S HN 2.032 nan 8.310 nan 0.000 0.605 105 G N 1.818 110.562 108.800 -0.094 0.000 2.153 105 G HA2 -0.224 3.736 3.960 0.000 0.000 0.252 105 G HA3 -0.224 3.736 3.960 0.000 0.000 0.252 105 G C -0.062 174.882 174.900 0.072 0.000 0.994 105 G CA 0.330 45.456 45.100 0.042 0.000 0.698 105 G HN 0.633 nan 8.290 nan 0.000 0.521 106 I N 0.792 121.351 120.570 -0.019 0.000 2.337 106 I HA 0.389 4.559 4.170 0.000 0.000 0.291 106 I C 0.531 176.695 176.117 0.078 0.000 1.046 106 I CA -0.452 60.868 61.300 0.035 0.000 1.324 106 I CB 1.465 39.462 38.000 -0.005 0.000 1.409 106 I HN 0.011 nan 8.210 nan 0.000 0.494 107 V N 7.573 127.601 119.914 0.191 0.000 2.417 107 V HA 0.414 4.534 4.120 0.000 0.000 0.291 107 V C -0.206 175.999 176.094 0.185 0.000 1.024 107 V CA -0.234 62.216 62.300 0.251 0.000 0.861 107 V CB 1.721 33.834 31.823 0.484 0.000 0.985 107 V HN 0.739 nan 8.190 nan 0.000 0.436 108 E N 4.873 125.110 120.200 0.062 0.000 2.222 108 E HA 0.505 4.855 4.350 0.000 0.000 0.272 108 E C -1.703 174.835 176.600 -0.104 0.000 0.982 108 E CA -0.542 55.854 56.400 -0.007 0.000 0.842 108 E CB 2.423 32.210 29.700 0.143 0.000 1.144 108 E HN 0.670 nan 8.360 nan 0.000 0.397 109 F N 2.494 122.105 119.950 -0.565 0.000 2.745 109 F HA 0.317 4.844 4.527 0.000 0.000 0.343 109 F C -1.835 173.590 175.800 -0.626 0.000 1.196 109 F CA -0.620 56.949 58.000 -0.718 0.000 1.021 109 F CB 0.711 38.784 39.000 -1.546 0.000 1.297 109 F HN 0.405 nan 8.300 nan 0.000 0.486 110 W N 6.002 126.888 121.300 -0.691 0.000 2.433 110 W HA 0.705 5.365 4.660 0.000 0.000 0.315 110 W C -1.178 174.985 176.519 -0.593 0.000 1.087 110 W CA -1.085 55.953 57.345 -0.512 0.000 1.205 110 W CB 1.514 30.716 29.460 -0.430 0.000 1.288 110 W HN 0.166 nan 8.180 nan 0.000 0.504 111 V N 3.726 123.514 119.914 -0.210 0.000 2.487 111 V HA 0.194 4.314 4.120 0.000 0.000 0.298 111 V C -0.274 175.685 176.094 -0.225 0.000 1.028 111 V CA -1.115 61.051 62.300 -0.223 0.000 0.860 111 V CB 1.547 33.332 31.823 -0.063 0.000 0.991 111 V HN 0.634 nan 8.190 nan 0.000 0.427 112 D N 4.190 124.403 120.400 -0.312 0.000 2.701 112 D HA -0.205 4.435 4.640 0.000 0.000 0.235 112 D C 1.391 177.183 176.300 -0.848 0.000 1.155 112 D CA 1.882 55.586 54.000 -0.493 0.000 0.649 112 D CB -0.991 39.677 40.800 -0.220 0.000 1.050 112 D HN 1.441 nan 8.370 nan 0.000 0.425 113 G N -1.000 107.302 108.800 -0.830 0.000 2.234 113 G HA2 -0.386 3.574 3.960 0.000 0.000 0.260 113 G HA3 -0.386 3.574 3.960 0.000 0.000 0.260 113 G C 0.415 175.295 174.900 -0.033 0.000 0.987 113 G CA 0.819 45.576 45.100 -0.572 0.000 0.625 113 G HN 0.496 nan 8.290 nan 0.000 0.532 114 K N 1.695 122.054 120.400 -0.068 0.000 2.182 114 K HA 0.579 4.899 4.320 0.000 0.000 0.262 114 K C -2.450 174.026 176.600 -0.206 0.000 0.957 114 K CA -1.990 54.265 56.287 -0.053 0.000 0.842 114 K CB 2.542 34.993 32.500 -0.082 0.000 1.099 114 K HN 0.089 nan 8.250 nan 0.000 0.438 115 P HA 0.279 nan 4.420 nan 0.000 0.286 115 P C -1.070 175.876 177.300 -0.590 0.000 1.261 115 P CA -0.693 61.774 63.100 -1.055 0.000 0.821 115 P CB 1.117 31.668 31.700 -1.914 0.000 1.013 116 R N 1.160 121.335 120.500 -0.542 0.000 2.536 116 R HA 0.408 4.748 4.340 0.000 0.000 0.279 116 R C -0.074 176.084 176.300 -0.237 0.000 1.001 116 R CA -1.151 54.774 56.100 -0.291 0.000 1.027 116 R CB 0.413 30.556 30.300 -0.261 0.000 1.096 116 R HN 0.276 nan 8.270 nan 0.000 0.502 117 V N 2.704 122.569 119.914 -0.082 0.000 2.975 117 V HA -0.153 3.967 4.120 0.000 0.000 0.300 117 V C 1.389 177.502 176.094 0.031 0.000 1.186 117 V CA 0.715 62.998 62.300 -0.028 0.000 1.311 117 V CB -0.276 31.564 31.823 0.028 0.000 0.917 117 V HN 0.525 nan 8.190 nan 0.000 0.512 118 R N 3.209 123.713 120.500 0.007 0.000 2.615 118 R HA 0.522 4.862 4.340 0.000 0.000 0.270 118 R C -0.262 176.104 176.300 0.110 0.000 1.081 118 R CA -0.414 55.718 56.100 0.054 0.000 1.154 118 R CB 0.650 30.959 30.300 0.015 0.000 1.063 118 R HN 0.695 nan 8.270 nan 0.000 0.519 119 K N -0.084 120.405 120.400 0.148 0.000 2.495 119 K HA 0.294 4.614 4.320 0.000 0.000 0.268 119 K C -1.119 175.545 176.600 0.108 0.000 1.008 119 K CA -0.745 55.607 56.287 0.108 0.000 0.882 119 K CB 2.270 34.819 32.500 0.081 0.000 1.443 119 K HN 0.328 nan 8.250 nan 0.000 0.447 120 S N 1.054 116.798 115.700 0.074 0.000 2.454 120 S HA 0.660 5.130 4.470 0.000 0.000 0.306 120 S C -1.647 173.016 174.600 0.105 0.000 1.100 120 S CA -0.670 57.583 58.200 0.089 0.000 1.087 120 S CB 0.401 63.634 63.200 0.055 0.000 1.019 120 S HN 0.408 nan 8.310 nan 0.000 0.480 121 L N 5.066 126.398 121.223 0.181 0.000 2.639 121 L HA 0.500 4.840 4.340 0.000 0.000 0.264 121 L C -1.129 175.907 176.870 0.277 0.000 0.948 121 L CA -0.107 54.837 54.840 0.174 0.000 0.912 121 L CB 1.091 43.253 42.059 0.172 0.000 1.294 121 L HN 0.797 nan 8.230 nan 0.000 0.412 122 K N 3.504 124.002 120.400 0.162 0.000 5.769 122 K HA -0.213 4.107 4.320 0.000 0.000 0.528 122 K C -0.622 176.205 176.600 0.380 0.000 1.321 122 K CA 0.849 57.254 56.287 0.198 0.000 1.369 122 K CB -0.239 32.286 32.500 0.043 0.000 1.857 122 K HN 0.664 nan 8.250 nan 0.000 0.330 123 K N 1.201 121.752 120.400 0.251 0.000 2.235 123 K HA 0.362 4.682 4.320 0.000 0.000 0.266 123 K C 0.978 177.710 176.600 0.219 0.000 0.980 123 K CA 0.607 57.024 56.287 0.216 0.000 0.849 123 K CB 1.251 33.821 32.500 0.116 0.000 1.098 123 K HN 0.683 nan 8.250 nan 0.000 0.445 124 G N 3.090 112.034 108.800 0.240 0.000 2.339 124 G HA2 -0.299 3.661 3.960 0.000 0.000 0.209 124 G HA3 -0.299 3.661 3.960 0.000 0.000 0.209 124 G C -0.076 174.999 174.900 0.290 0.000 1.015 124 G CA -0.100 45.125 45.100 0.208 0.000 0.635 124 G HN 0.630 nan 8.290 nan 0.000 0.499 125 Y N 1.873 122.330 120.300 0.262 0.000 2.341 125 Y HA 0.403 4.953 4.550 0.000 0.000 0.357 125 Y C 0.596 176.696 175.900 0.334 0.000 1.261 125 Y CA 1.890 60.139 58.100 0.248 0.000 1.547 125 Y CB 0.673 39.256 38.460 0.205 0.000 1.363 125 Y HN 0.146 nan 8.280 nan 0.000 0.692 126 T N 2.606 117.174 114.554 0.023 0.000 3.335 126 T HA 0.259 4.609 4.350 0.000 0.000 0.321 126 T C -1.391 173.355 174.700 0.076 0.000 0.960 126 T CA -0.691 61.509 62.100 0.168 0.000 1.034 126 T CB 0.488 69.377 68.868 0.034 0.000 1.040 126 T HN 0.478 nan 8.240 nan 0.000 0.454 127 V N 3.316 123.404 119.914 0.289 0.000 2.673 127 V HA 0.335 4.455 4.120 0.000 0.000 0.303 127 V C 1.530 177.714 176.094 0.151 0.000 1.046 127 V CA 0.090 62.504 62.300 0.190 0.000 1.126 127 V CB 0.678 32.509 31.823 0.013 0.000 0.934 127 V HN 0.989 nan 8.190 nan 0.000 0.487 128 G N 3.137 112.036 108.800 0.165 0.000 2.554 128 G HA2 0.363 4.323 3.960 0.000 0.000 0.238 128 G HA3 0.363 4.323 3.960 0.000 0.000 0.238 128 G C 0.842 175.863 174.900 0.202 0.000 1.259 128 G CA 0.199 45.386 45.100 0.145 0.000 0.843 128 G HN 1.055 nan 8.290 nan 0.000 0.582 129 A N 0.798 123.703 122.820 0.142 0.000 1.881 129 A HA 0.207 4.527 4.320 0.000 0.000 0.210 129 A C 1.384 179.031 177.584 0.104 0.000 1.239 129 A CA 0.934 53.061 52.037 0.150 0.000 0.629 129 A CB -0.433 18.632 19.000 0.109 0.000 0.906 129 A HN 0.783 nan 8.150 nan 0.000 0.460 130 E N 0.537 120.766 120.200 0.048 0.000 2.159 130 E HA 0.513 4.863 4.350 0.000 0.000 0.272 130 E C -0.284 176.275 176.600 -0.068 0.000 1.138 130 E CA 0.064 56.461 56.400 -0.004 0.000 0.915 130 E CB 0.277 29.974 29.700 -0.004 0.000 1.028 130 E HN 0.429 nan 8.360 nan 0.000 0.423 131 A N 3.144 125.863 122.820 -0.168 0.000 2.564 131 A HA 0.595 4.915 4.320 0.000 0.000 0.288 131 A C -0.872 176.506 177.584 -0.343 0.000 1.164 131 A CA -0.708 51.120 52.037 -0.349 0.000 0.712 131 A CB 2.138 20.647 19.000 -0.818 0.000 1.303 131 A HN 0.559 nan 8.150 nan 0.000 0.418 132 S N 0.544 116.023 115.700 -0.369 0.000 2.520 132 S HA 0.611 5.081 4.470 0.000 0.000 0.324 132 S C -0.789 173.614 174.600 -0.329 0.000 1.069 132 S CA -0.404 57.636 58.200 -0.266 0.000 1.121 132 S CB -0.559 62.526 63.200 -0.190 0.000 0.971 132 S HN 0.482 nan 8.310 nan 0.000 0.463 133 I N 5.497 125.906 120.570 -0.269 0.000 2.342 133 I HA 0.476 4.646 4.170 0.000 0.000 0.291 133 I C -0.097 175.929 176.117 -0.151 0.000 1.010 133 I CA -0.359 60.785 61.300 -0.260 0.000 1.308 133 I CB 1.099 39.037 38.000 -0.105 0.000 1.400 133 I HN 0.561 nan 8.210 nan 0.000 0.488 134 I N 6.548 126.994 120.570 -0.207 0.000 2.647 134 I HA 0.367 4.537 4.170 0.000 0.000 0.295 134 I C -1.166 174.927 176.117 -0.040 0.000 1.078 134 I CA -0.902 60.351 61.300 -0.079 0.000 1.048 134 I CB 2.395 40.310 38.000 -0.141 0.000 1.239 134 I HN 0.244 nan 8.210 nan 0.000 0.421 135 L N 3.909 125.185 121.223 0.088 0.000 2.329 135 L HA 0.649 4.989 4.340 0.000 0.000 0.279 135 L C 0.815 177.688 176.870 0.005 0.000 1.014 135 L CA 0.248 55.167 54.840 0.132 0.000 0.814 135 L CB 1.198 43.428 42.059 0.284 0.000 1.257 135 L HN 0.883 nan 8.230 nan 0.000 0.424 136 G N 1.400 110.098 108.800 -0.171 0.000 2.241 136 G HA2 -0.179 3.781 3.960 0.000 0.000 0.244 136 G HA3 -0.179 3.781 3.960 0.000 0.000 0.244 136 G C 0.357 175.076 174.900 -0.301 0.000 0.998 136 G CA -0.186 44.578 45.100 -0.559 0.000 0.621 136 G HN 0.466 nan 8.290 nan 0.000 0.519 137 Q N -0.256 119.468 119.800 -0.127 0.000 2.484 137 Q HA 0.524 4.864 4.340 0.000 0.000 0.285 137 Q C -1.034 174.941 176.000 -0.042 0.000 1.097 137 Q CA -0.719 55.040 55.803 -0.073 0.000 0.802 137 Q CB 1.649 30.345 28.738 -0.071 0.000 1.444 137 Q HN 0.323 nan 8.270 nan 0.000 0.429 138 E N 1.831 122.027 120.200 -0.006 0.000 2.055 138 E HA 0.156 4.506 4.350 0.000 0.000 0.274 138 E C -0.917 175.656 176.600 -0.044 0.000 0.949 138 E CA -0.357 56.060 56.400 0.028 0.000 0.775 138 E CB 0.940 30.709 29.700 0.115 0.000 1.097 138 E HN 0.409 nan 8.360 nan 0.000 0.404 139 Q N 2.229 121.980 119.800 -0.081 0.000 2.289 139 Q HA 0.071 4.411 4.340 0.000 0.000 0.273 139 Q C -0.923 175.026 176.000 -0.084 0.000 1.029 139 Q CA 0.694 56.429 55.803 -0.113 0.000 0.896 139 Q CB 0.576 29.232 28.738 -0.137 0.000 1.182 139 Q HN 0.250 nan 8.270 nan 0.000 0.385 140 D N 1.407 121.758 120.400 -0.082 0.000 2.301 140 D HA 0.087 4.727 4.640 0.000 0.000 0.203 140 D C -0.797 175.465 176.300 -0.063 0.000 1.300 140 D CA -0.154 53.804 54.000 -0.070 0.000 0.899 140 D CB 0.902 41.665 40.800 -0.062 0.000 1.597 140 D HN 0.461 nan 8.370 nan 0.000 0.538 150 Q N 1.792 121.656 119.800 0.108 0.000 2.506 150 Q HA 0.534 4.874 4.340 0.000 0.000 0.380 150 Q C -0.550 175.513 176.000 0.105 0.000 0.867 150 Q CA -0.202 55.691 55.803 0.150 0.000 1.093 150 Q CB 1.041 29.944 28.738 0.275 0.000 1.388 150 Q HN 0.210 nan 8.270 nan 0.000 0.400 151 S N 1.296 117.033 115.700 0.061 0.000 2.617 151 S HA 0.535 5.005 4.470 0.000 0.000 0.283 151 S C -0.476 174.091 174.600 -0.055 0.000 1.189 151 S CA -0.678 57.515 58.200 -0.011 0.000 1.036 151 S CB 0.949 64.143 63.200 -0.010 0.000 1.014 151 S HN 0.554 nan 8.310 nan 0.000 0.522 152 L N 5.307 126.410 121.223 -0.201 0.000 2.290 152 L HA 0.614 4.954 4.340 0.000 0.000 0.284 152 L C -1.146 175.597 176.870 -0.212 0.000 1.078 152 L CA 0.054 54.719 54.840 -0.291 0.000 0.815 152 L CB 1.062 42.885 42.059 -0.394 0.000 1.162 152 L HN 0.428 nan 8.230 nan 0.000 0.435 153 V N 6.728 126.564 119.914 -0.131 0.000 2.326 153 V HA 0.928 5.048 4.120 0.000 0.000 0.281 153 V C 0.507 176.620 176.094 0.032 0.000 1.015 153 V CA 0.444 62.755 62.300 0.019 0.000 0.823 153 V CB 0.103 31.933 31.823 0.011 0.000 1.009 153 V HN 1.149 nan 8.190 nan 0.000 0.436 154 G N 4.923 113.836 108.800 0.189 0.000 2.366 154 G HA2 0.138 4.098 3.960 0.000 0.000 0.190 154 G HA3 0.138 4.098 3.960 0.000 0.000 0.190 154 G C -1.972 173.125 174.900 0.328 0.000 1.299 154 G CA -0.601 44.591 45.100 0.152 0.000 1.056 154 G HN 0.523 nan 8.290 nan 0.000 0.468 155 D N -0.151 120.463 120.400 0.357 0.000 2.342 155 D HA 0.772 5.412 4.640 0.000 0.000 0.243 155 D C -0.481 176.206 176.300 0.645 0.000 1.019 155 D CA -0.142 54.150 54.000 0.487 0.000 0.864 155 D CB 2.601 43.667 40.800 0.443 0.000 1.315 155 D HN 0.668 nan 8.370 nan 0.000 0.468 156 I N 0.028 121.012 120.570 0.690 0.000 2.692 156 I HA 0.730 4.900 4.170 0.000 0.000 0.293 156 I C -0.865 175.619 176.117 0.612 0.000 1.200 156 I CA -0.140 61.540 61.300 0.632 0.000 1.036 156 I CB 1.593 39.939 38.000 0.576 0.000 1.258 156 I HN 0.518 nan 8.210 nan 0.000 0.421 157 G N 3.438 112.476 108.800 0.396 0.000 2.548 157 G HA2 0.223 4.183 3.960 0.000 0.000 0.301 157 G HA3 0.223 4.183 3.960 0.000 0.000 0.301 157 G C -0.661 173.876 174.900 -0.605 0.000 1.349 157 G CA -0.483 44.583 45.100 -0.057 0.000 0.792 157 G HN 0.798 nan 8.290 nan 0.000 0.481 158 N N -1.530 116.121 118.700 -1.747 0.000 2.735 158 N HA -0.192 4.548 4.740 0.000 0.000 0.248 158 N C 0.232 175.338 175.510 -0.674 0.000 1.083 158 N CA 0.816 53.141 53.050 -1.209 0.000 0.703 158 N CB -0.947 37.435 38.487 -0.175 0.000 1.005 158 N HN 1.224 nan 8.380 nan 0.000 0.550 159 V N -1.180 118.311 119.914 -0.704 0.000 2.614 159 V HA 0.530 4.650 4.120 0.000 0.000 0.291 159 V C 0.231 176.337 176.094 0.020 0.000 1.049 159 V CA -0.264 61.948 62.300 -0.145 0.000 1.038 159 V CB 1.412 33.313 31.823 0.129 0.000 0.980 159 V HN 0.232 nan 8.190 nan 0.000 0.481 160 N N 5.219 123.867 118.700 -0.086 0.000 2.484 160 N HA 0.521 5.261 4.740 0.000 0.000 0.269 160 N C -1.531 173.842 175.510 -0.229 0.000 1.237 160 N CA -0.591 52.323 53.050 -0.228 0.000 0.838 160 N CB 2.355 40.524 38.487 -0.531 0.000 1.593 160 N HN 0.832 nan 8.380 nan 0.000 0.485 161 M N 1.365 120.750 119.600 -0.358 0.000 2.277 161 M HA 0.421 4.901 4.480 0.000 0.000 0.282 161 M C -1.888 174.370 176.300 -0.070 0.000 1.074 161 M CA -0.528 54.755 55.300 -0.028 0.000 0.954 161 M CB 2.257 34.914 32.600 0.096 0.000 1.672 161 M HN 0.503 nan 8.290 nan 0.000 0.471 162 W N 2.612 123.882 121.300 -0.049 0.000 2.639 162 W HA 0.293 4.953 4.660 0.000 0.000 0.347 162 W C 0.172 176.710 176.519 0.033 0.000 1.067 162 W CA -0.583 56.708 57.345 -0.091 0.000 1.218 162 W CB 1.484 30.624 29.460 -0.533 0.000 1.393 162 W HN 0.675 nan 8.180 nan 0.000 0.557 163 D N 0.159 120.813 120.400 0.424 0.000 2.336 163 D HA 0.076 4.716 4.640 0.000 0.000 0.228 163 D C -0.329 176.259 176.300 0.479 0.000 1.120 163 D CA 0.053 54.308 54.000 0.425 0.000 0.839 163 D CB -0.642 40.380 40.800 0.369 0.000 0.932 163 D HN 0.144 nan 8.370 nan 0.000 0.509 164 F N -2.461 117.632 119.950 0.238 0.000 2.662 164 F HA 0.604 5.131 4.527 0.000 0.000 0.312 164 F C -1.048 174.764 175.800 0.020 0.000 1.113 164 F CA -1.879 56.188 58.000 0.112 0.000 0.951 164 F CB 0.907 39.958 39.000 0.085 0.000 1.344 164 F HN -0.307 nan 8.300 nan 0.000 0.462 165 V N 3.699 123.647 119.914 0.056 0.000 2.415 165 V HA 0.150 4.270 4.120 0.000 0.000 0.267 165 V C 0.164 176.146 176.094 -0.186 0.000 1.042 165 V CA -0.304 61.913 62.300 -0.138 0.000 1.000 165 V CB 0.345 32.117 31.823 -0.085 0.000 1.015 165 V HN 0.570 nan 8.190 nan 0.000 0.478 166 L N 5.352 126.290 121.223 -0.475 0.000 2.485 166 L HA 0.175 4.515 4.340 0.000 0.000 0.275 166 L C 0.938 177.616 176.870 -0.321 0.000 1.207 166 L CA 0.896 55.426 54.840 -0.517 0.000 0.855 166 L CB 1.174 42.722 42.059 -0.851 0.000 1.114 166 L HN 0.917 nan 8.230 nan 0.000 0.485 167 S N 4.321 119.888 115.700 -0.222 0.000 2.617 167 S HA 0.421 4.891 4.470 0.000 0.000 0.269 167 S C -1.807 172.630 174.600 -0.270 0.000 1.292 167 S CA -1.003 57.105 58.200 -0.154 0.000 1.010 167 S CB 1.068 64.225 63.200 -0.073 0.000 0.944 167 S HN 0.523 nan 8.310 nan 0.000 0.536 168 P HA -0.127 nan 4.420 nan 0.000 0.214 168 P C 1.015 178.137 177.300 -0.297 0.000 1.163 168 P CA 1.357 64.269 63.100 -0.314 0.000 0.889 168 P CB -0.077 31.684 31.700 0.103 0.000 0.790 169 D N -0.418 119.898 120.400 -0.140 0.000 2.133 169 D HA -0.204 4.436 4.640 0.000 0.000 0.192 169 D C 1.847 178.061 176.300 -0.142 0.000 1.001 169 D CA 1.254 55.193 54.000 -0.102 0.000 0.844 169 D CB -0.353 40.416 40.800 -0.052 0.000 0.944 169 D HN 0.384 nan 8.370 nan 0.000 0.447 170 E N 0.408 120.500 120.200 -0.180 0.000 2.031 170 E HA -0.138 4.212 4.350 0.000 0.000 0.193 170 E C 2.554 178.980 176.600 -0.289 0.000 0.994 170 E CA 0.569 56.853 56.400 -0.192 0.000 0.800 170 E CB -0.162 29.401 29.700 -0.228 0.000 0.752 170 E HN 0.366 nan 8.360 nan 0.000 0.447 171 I N 1.889 122.169 120.570 -0.483 0.000 2.208 171 I HA -0.306 3.864 4.170 0.000 0.000 0.245 171 I C 2.616 178.501 176.117 -0.388 0.000 1.097 171 I CA 1.088 62.017 61.300 -0.620 0.000 1.363 171 I CB -0.630 36.667 38.000 -1.171 0.000 1.051 171 I HN 0.217 nan 8.210 nan 0.000 0.413 172 N N 0.532 119.045 118.700 -0.311 0.000 2.069 172 N HA -0.199 4.541 4.740 0.000 0.000 0.191 172 N C 1.776 177.270 175.510 -0.028 0.000 1.031 172 N CA 2.188 55.176 53.050 -0.103 0.000 0.852 172 N CB 0.048 38.501 38.487 -0.057 0.000 1.018 172 N HN 0.271 nan 8.380 nan 0.000 0.423 173 T N 1.389 115.913 114.554 -0.050 0.000 2.652 173 T HA -0.134 4.216 4.350 0.000 0.000 0.267 173 T C 1.989 176.717 174.700 0.047 0.000 1.039 173 T CA 1.219 63.320 62.100 0.001 0.000 1.153 173 T CB -0.248 68.632 68.868 0.020 0.000 0.863 173 T HN 0.168 nan 8.240 nan 0.000 0.428 174 I N 0.213 120.815 120.570 0.054 0.000 2.151 174 I HA -0.207 3.963 4.170 0.000 0.000 0.243 174 I C 2.098 178.233 176.117 0.031 0.000 1.080 174 I CA 1.408 62.789 61.300 0.135 0.000 1.339 174 I CB -0.508 37.469 38.000 -0.038 0.000 1.039 174 I HN 0.267 nan 8.210 nan 0.000 0.409 175 Y N 0.668 120.831 120.300 -0.229 0.000 2.097 175 Y HA -0.229 4.321 4.550 0.000 0.000 0.282 175 Y C 2.120 177.908 175.900 -0.187 0.000 1.152 175 Y CA 1.443 59.318 58.100 -0.375 0.000 1.136 175 Y CB -0.506 37.777 38.460 -0.295 0.000 0.975 175 Y HN 0.019 nan 8.280 nan 0.000 0.498 176 L N 0.862 121.936 121.223 -0.249 0.000 2.642 176 L HA 0.065 4.405 4.340 0.000 0.000 0.236 176 L C 1.756 178.530 176.870 -0.159 0.000 1.169 176 L CA 1.463 56.133 54.840 -0.283 0.000 0.851 176 L CB -1.707 40.271 42.059 -0.135 0.000 0.968 176 L HN 0.579 nan 8.230 nan 0.000 0.453 177 G N -1.019 107.740 108.800 -0.068 0.000 2.171 177 G HA2 -0.171 3.789 3.960 0.000 0.000 0.238 177 G HA3 -0.171 3.789 3.960 0.000 0.000 0.238 177 G C 0.652 175.572 174.900 0.033 0.000 1.039 177 G CA 0.046 45.162 45.100 0.027 0.000 0.759 177 G HN 0.697 nan 8.290 nan 0.000 0.501 178 G N -0.375 108.463 108.800 0.063 0.000 2.451 178 G HA2 0.712 4.672 3.960 0.000 0.000 0.303 178 G HA3 0.712 4.672 3.960 0.000 0.000 0.303 178 G C -1.980 172.920 174.900 -0.001 0.000 1.166 178 G CA -1.242 43.875 45.100 0.028 0.000 0.884 178 G HN 0.172 nan 8.290 nan 0.000 0.514 179 P HA 0.262 nan 4.420 nan 0.000 0.265 179 P C -0.808 176.460 177.300 -0.054 0.000 1.193 179 P CA 0.256 63.227 63.100 -0.215 0.000 0.765 179 P CB 0.299 31.935 31.700 -0.108 0.000 0.823 180 F N -1.293 118.747 119.950 0.151 0.000 2.664 180 F HA 0.721 5.248 4.527 0.000 0.000 0.317 180 F C -0.297 175.636 175.800 0.220 0.000 1.108 180 F CA -1.368 56.779 58.000 0.244 0.000 0.957 180 F CB 0.976 40.215 39.000 0.398 0.000 1.365 180 F HN 0.015 nan 8.300 nan 0.000 0.475 181 S N 2.087 118.139 115.700 0.586 0.000 2.259 181 S HA 0.521 4.991 4.470 0.000 0.000 0.181 181 S C -2.707 172.037 174.600 0.241 0.000 1.589 181 S CA -1.104 57.307 58.200 0.352 0.000 1.234 181 S CB 0.148 63.501 63.200 0.255 0.000 1.119 181 S HN 0.388 nan 8.310 nan 0.000 0.458 182 P HA 0.220 nan 4.420 nan 0.000 0.269 182 P C 0.143 177.291 177.300 -0.253 0.000 1.217 182 P CA -0.090 62.518 63.100 -0.819 0.000 0.783 182 P CB 0.417 31.604 31.700 -0.854 0.000 0.898 183 N N -0.124 118.465 118.700 -0.185 0.000 2.184 183 N HA 0.073 4.813 4.740 0.000 0.000 0.234 183 N C -0.046 175.501 175.510 0.062 0.000 1.282 183 N CA -0.079 52.997 53.050 0.042 0.000 0.877 183 N CB -0.131 38.472 38.487 0.193 0.000 1.184 183 N HN 0.155 nan 8.380 nan 0.000 0.510 184 V N -0.771 119.147 119.914 0.006 0.000 3.177 184 V HA 0.390 4.510 4.120 0.000 0.000 0.219 184 V C -0.749 175.388 176.094 0.072 0.000 1.344 184 V CA 0.179 62.527 62.300 0.079 0.000 1.324 184 V CB 0.466 32.370 31.823 0.135 0.000 1.165 184 V HN 0.089 nan 8.190 nan 0.000 0.510 185 L N 2.520 123.750 121.223 0.012 0.000 2.415 185 L HA 0.604 4.944 4.340 0.000 0.000 0.268 185 L C -0.888 175.984 176.870 0.004 0.000 0.984 185 L CA -0.110 54.773 54.840 0.072 0.000 0.853 185 L CB 1.182 43.333 42.059 0.153 0.000 1.215 185 L HN 0.214 nan 8.230 nan 0.000 0.419 186 N N 2.501 121.245 118.700 0.073 0.000 2.446 186 N HA 0.102 4.842 4.740 0.000 0.000 0.265 186 N C 0.592 176.245 175.510 0.239 0.000 0.975 186 N CA -0.427 52.690 53.050 0.111 0.000 0.928 186 N CB 1.061 39.597 38.487 0.081 0.000 1.160 186 N HN 0.669 nan 8.380 nan 0.000 0.495 187 W N 4.155 125.517 121.300 0.104 0.000 2.350 187 W HA -0.082 4.578 4.660 0.000 0.000 0.289 187 W C 0.986 177.578 176.519 0.122 0.000 1.215 187 W CA 0.688 58.113 57.345 0.134 0.000 1.236 187 W CB 0.365 29.931 29.460 0.177 0.000 1.130 187 W HN 0.580 nan 8.180 nan 0.000 0.541 188 R N -0.240 120.398 120.500 0.230 0.000 2.280 188 R HA -0.001 4.339 4.340 0.000 0.000 0.207 188 R C 0.685 176.997 176.300 0.020 0.000 1.043 188 R CA 0.938 57.092 56.100 0.091 0.000 1.006 188 R CB -0.048 30.316 30.300 0.106 0.000 0.885 188 R HN -0.022 nan 8.270 nan 0.000 0.467 189 A N 0.807 123.647 122.820 0.033 0.000 3.292 189 A HA 0.204 4.524 4.320 0.000 0.000 0.231 189 A C -0.794 176.813 177.584 0.039 0.000 0.952 189 A CA -0.595 51.457 52.037 0.025 0.000 1.044 189 A CB 0.244 19.267 19.000 0.039 0.000 1.236 189 A HN 0.071 nan 8.150 nan 0.000 0.525 190 L N 0.401 121.630 121.223 0.010 0.000 2.397 190 L HA 0.393 4.733 4.340 0.000 0.000 0.271 190 L C 0.353 177.317 176.870 0.156 0.000 1.148 190 L CA 0.672 55.559 54.840 0.079 0.000 0.825 190 L CB 0.721 42.760 42.059 -0.033 0.000 1.117 190 L HN 0.313 nan 8.230 nan 0.000 0.456 191 K N 4.392 124.901 120.400 0.181 0.000 2.521 191 K HA 0.319 4.639 4.320 0.000 0.000 0.248 191 K C -1.532 175.184 176.600 0.193 0.000 0.978 191 K CA -0.543 55.816 56.287 0.118 0.000 0.947 191 K CB 0.799 33.338 32.500 0.065 0.000 1.165 191 K HN 0.582 nan 8.250 nan 0.000 0.445 192 Y N -0.315 120.015 120.300 0.051 0.000 2.773 192 Y HA 0.637 5.187 4.550 0.000 0.000 0.323 192 Y C -0.959 174.954 175.900 0.021 0.000 1.183 192 Y CA -1.396 56.738 58.100 0.056 0.000 1.144 192 Y CB 1.202 39.724 38.460 0.102 0.000 1.340 192 Y HN 0.338 nan 8.280 nan 0.000 0.531 193 E N 1.256 121.536 120.200 0.133 0.000 2.378 193 E HA 0.485 4.835 4.350 0.000 0.000 0.282 193 E C -1.858 174.763 176.600 0.036 0.000 0.910 193 E CA -0.563 55.834 56.400 -0.006 0.000 0.816 193 E CB 1.839 31.534 29.700 -0.008 0.000 1.359 193 E HN 0.670 nan 8.360 nan 0.000 0.397 194 V N 2.845 122.778 119.914 0.031 0.000 3.264 194 V HA 0.394 4.514 4.120 0.000 0.000 0.304 194 V C -0.033 175.915 176.094 -0.244 0.000 1.086 194 V CA -0.237 62.006 62.300 -0.095 0.000 1.090 194 V CB 1.373 33.185 31.823 -0.019 0.000 1.112 194 V HN 0.768 nan 8.190 nan 0.000 0.472 195 Q N 0.196 119.762 119.800 -0.389 0.000 2.548 195 Q HA 0.515 4.855 4.340 0.000 0.000 0.232 195 Q C -0.502 175.271 176.000 -0.379 0.000 0.838 195 Q CA 0.754 56.294 55.803 -0.438 0.000 1.032 195 Q CB 1.123 29.440 28.738 -0.702 0.000 1.548 195 Q HN 1.524 nan 8.270 nan 0.000 0.479 196 G N 2.468 111.132 108.800 -0.226 0.000 2.428 196 G HA2 -0.157 3.803 3.960 0.000 0.000 0.202 196 G HA3 -0.157 3.803 3.960 0.000 0.000 0.202 196 G C -1.144 173.634 174.900 -0.203 0.000 1.247 196 G CA -0.406 44.602 45.100 -0.153 0.000 1.020 196 G HN 0.533 nan 8.290 nan 0.000 0.529 197 E N -0.039 120.067 120.200 -0.157 0.000 1.856 197 E HA 0.486 4.836 4.350 0.000 0.000 0.263 197 E C -0.088 176.275 176.600 -0.394 0.000 1.137 197 E CA 0.231 56.466 56.400 -0.276 0.000 1.007 197 E CB 0.638 30.309 29.700 -0.048 0.000 1.117 197 E HN 1.601 nan 8.360 nan 0.000 0.438 198 V N 3.741 123.235 119.914 -0.701 0.000 2.733 198 V HA 0.644 4.764 4.120 0.000 0.000 0.306 198 V C -1.506 174.148 176.094 -0.733 0.000 1.084 198 V CA -0.626 61.296 62.300 -0.629 0.000 0.905 198 V CB 0.708 32.247 31.823 -0.474 0.000 1.010 198 V HN 0.346 nan 8.190 nan 0.000 0.424 199 F N 2.188 122.080 119.950 -0.097 0.000 2.613 199 F HA 0.811 5.338 4.527 0.000 0.000 0.342 199 F C 0.599 176.406 175.800 0.012 0.000 1.066 199 F CA -0.947 57.041 58.000 -0.018 0.000 1.002 199 F CB 2.059 41.043 39.000 -0.026 0.000 1.319 199 F HN 0.395 nan 8.300 nan 0.000 0.495 200 T N 2.270 116.959 114.554 0.224 0.000 2.809 200 T HA 0.489 4.839 4.350 0.000 0.000 0.296 200 T C -0.538 174.174 174.700 0.019 0.000 1.015 200 T CA -0.775 61.357 62.100 0.053 0.000 0.954 200 T CB 0.660 69.536 68.868 0.013 0.000 0.950 200 T HN 0.209 nan 8.240 nan 0.000 0.450 201 K N 2.843 123.224 120.400 -0.032 0.000 2.444 201 K HA 0.588 4.908 4.320 0.000 0.000 0.252 201 K C -2.963 173.573 176.600 -0.107 0.000 0.993 201 K CA -2.774 53.477 56.287 -0.059 0.000 0.847 201 K CB 1.273 33.739 32.500 -0.057 0.000 1.340 201 K HN 0.165 nan 8.250 nan 0.000 0.446 202 P HA 0.009 nan 4.420 nan 0.000 0.268 202 P C -0.506 176.643 177.300 -0.251 0.000 1.204 202 P CA -0.096 62.912 63.100 -0.153 0.000 0.768 202 P CB 0.261 31.886 31.700 -0.126 0.000 0.842 203 Q N 2.306 121.886 119.800 -0.368 0.000 2.364 203 Q HA 0.095 4.435 4.340 0.000 0.000 0.267 203 Q C -0.036 175.548 176.000 -0.695 0.000 0.999 203 Q CA -0.081 55.270 55.803 -0.754 0.000 0.886 203 Q CB 0.346 28.454 28.738 -1.051 0.000 1.243 203 Q HN 0.330 nan 8.270 nan 0.000 0.415 204 L N 0.901 121.668 121.223 -0.760 0.000 2.162 204 L HA 0.078 4.418 4.340 0.000 0.000 0.205 204 L C 0.691 177.384 176.870 -0.295 0.000 1.086 204 L CA 0.306 54.930 54.840 -0.359 0.000 0.778 204 L CB -0.335 41.671 42.059 -0.089 0.000 0.928 204 L HN 0.745 nan 8.230 nan 0.000 0.446 205 W N 1.133 122.338 121.300 -0.158 0.000 2.170 205 W HA 0.478 5.138 4.660 0.000 0.000 0.336 205 W C -2.078 174.312 176.519 -0.216 0.000 1.283 205 W CA -2.560 54.645 57.345 -0.233 0.000 1.224 205 W CB -1.236 28.000 29.460 -0.373 0.000 1.132 205 W HN -0.257 nan 8.180 nan 0.000 0.571 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 206 P CB 0.000 31.689 31.700 -0.018 0.000 0.726