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 3dxj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLDSKLKAPV FTVRTQGREY GEFVLEPLER GFGVTLGNPL RRILLSSIPG DATA SEQUENCE TAVTSVYIED VLHEFSTIPG VKEDVVEIIL NLKELVVRFL NPSLQTVTLL DATA SEQUENCE LKAEGPKEVK ARDFLPVADV EIMNPDLHIA TLEEGGRLNM EVRVDRGVGY DATA SEQUENCE VPAEKHGIKD RINAIPVDAV FSPVRRVAFQ VEDTRLGQRT DLDKLTLRIW DATA SEQUENCE TDGSVTPLEA LNQAVEILRE HLTYFSNPQA A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 L N 0.794 122.009 121.223 -0.013 0.000 2.292 2 L HA 0.084 4.426 4.340 0.003 0.000 0.196 2 L C 1.748 178.610 176.870 -0.013 0.000 1.246 2 L CA 1.487 56.320 54.840 -0.011 0.000 0.864 2 L CB -0.537 41.516 42.059 -0.010 0.000 1.044 2 L HN 0.264 nan 8.230 nan 0.000 0.504 3 D N -1.532 118.859 120.400 -0.015 0.000 3.105 3 D HA -0.020 4.622 4.640 0.003 0.000 0.291 3 D C 1.240 177.526 176.300 -0.024 0.000 1.218 3 D CA 0.203 54.194 54.000 -0.016 0.000 1.029 3 D CB -0.417 40.376 40.800 -0.012 0.000 1.207 3 D HN 0.123 nan 8.370 nan 0.000 0.437 4 S N 0.437 116.120 115.700 -0.027 0.000 2.553 4 S HA -0.082 4.390 4.470 0.003 0.000 0.271 4 S C 0.357 174.928 174.600 -0.048 0.000 1.362 4 S CA -0.186 57.989 58.200 -0.041 0.000 1.010 4 S CB 0.110 63.285 63.200 -0.041 0.000 0.865 4 S HN 0.080 nan 8.310 nan 0.000 0.543 5 K N 3.198 123.557 120.400 -0.069 0.000 2.079 5 K HA 0.045 4.367 4.320 0.003 0.000 0.255 5 K C 0.772 177.339 176.600 -0.055 0.000 1.114 5 K CA -0.193 56.053 56.287 -0.069 0.000 1.056 5 K CB -0.189 32.250 32.500 -0.101 0.000 1.176 5 K HN 0.513 nan 8.250 nan 0.000 0.353 6 L N 1.826 123.025 121.223 -0.039 0.000 2.556 6 L HA -0.157 4.185 4.340 0.003 0.000 0.230 6 L C -0.017 176.836 176.870 -0.029 0.000 1.163 6 L CA 1.672 56.494 54.840 -0.030 0.000 0.819 6 L CB -0.095 41.950 42.059 -0.022 0.000 0.939 6 L HN 0.206 nan 8.230 nan 0.000 0.452 7 K N 1.348 121.728 120.400 -0.034 0.000 2.299 7 K HA 0.411 4.733 4.320 0.003 0.000 0.268 7 K C -0.135 176.446 176.600 -0.032 0.000 1.075 7 K CA 0.024 56.295 56.287 -0.027 0.000 0.936 7 K CB 0.721 33.207 32.500 -0.024 0.000 1.228 7 K HN 0.106 nan 8.250 nan 0.000 0.454 8 A N 5.467 128.274 122.820 -0.022 0.000 2.500 8 A HA 0.199 4.520 4.320 0.003 0.000 0.285 8 A C -1.923 175.661 177.584 -0.001 0.000 1.183 8 A CA -0.919 51.107 52.037 -0.019 0.000 0.851 8 A CB -0.750 18.245 19.000 -0.008 0.000 1.091 8 A HN 0.398 nan 8.150 nan 0.000 0.521 9 P HA -0.053 nan 4.420 nan 0.000 0.258 9 P C -0.041 177.297 177.300 0.065 0.000 1.136 9 P CA 0.336 63.445 63.100 0.016 0.000 0.761 9 P CB 0.145 31.849 31.700 0.007 0.000 0.724 10 V N 5.277 125.223 119.914 0.054 0.000 2.539 10 V HA -0.121 4.001 4.120 0.003 0.000 0.300 10 V C 0.512 176.683 176.094 0.128 0.000 1.019 10 V CA 0.699 63.037 62.300 0.063 0.000 1.160 10 V CB -0.902 30.933 31.823 0.020 0.000 0.901 10 V HN 0.388 nan 8.190 nan 0.000 0.481 11 F N 6.958 126.907 119.950 -0.002 0.000 2.310 11 F HA 0.516 5.044 4.527 0.003 0.000 0.365 11 F C 0.563 176.365 175.800 0.003 0.000 1.080 11 F CA -0.823 57.184 58.000 0.011 0.000 1.187 11 F CB 0.517 39.528 39.000 0.019 0.000 1.465 11 F HN 0.599 nan 8.300 nan 0.000 0.496 12 T N 2.268 116.562 114.554 -0.434 0.000 2.944 12 T HA 0.792 5.143 4.350 0.003 0.000 0.284 12 T C -0.697 173.633 174.700 -0.616 0.000 1.010 12 T CA -0.621 61.183 62.100 -0.494 0.000 1.025 12 T CB 1.836 70.557 68.868 -0.245 0.000 1.079 12 T HN 0.678 nan 8.240 nan 0.000 0.516 13 V N 1.046 120.636 119.914 -0.540 0.000 3.216 13 V HA 0.902 5.024 4.120 0.003 0.000 0.302 13 V C -2.076 173.735 176.094 -0.470 0.000 1.286 13 V CA -1.247 60.722 62.300 -0.552 0.000 1.048 13 V CB 2.296 33.731 31.823 -0.647 0.000 1.081 13 V HN 1.435 nan 8.190 nan 0.000 0.442 14 R N 1.660 121.816 120.500 -0.572 0.000 2.792 14 R HA 0.651 4.993 4.340 0.003 0.000 0.285 14 R C -1.448 174.536 176.300 -0.527 0.000 1.207 14 R CA -0.156 55.677 56.100 -0.446 0.000 1.091 14 R CB 1.159 31.271 30.300 -0.313 0.000 1.263 14 R HN 0.876 nan 8.270 nan 0.000 0.403 15 T N 0.379 114.665 114.554 -0.446 0.000 2.916 15 T HA 0.302 4.654 4.350 0.003 0.000 0.305 15 T C -0.702 173.844 174.700 -0.256 0.000 1.119 15 T CA -0.319 61.531 62.100 -0.417 0.000 1.008 15 T CB 2.517 71.144 68.868 -0.402 0.000 1.129 15 T HN 0.753 nan 8.240 nan 0.000 0.480 16 Q N 2.294 121.968 119.800 -0.210 0.000 2.451 16 Q HA 0.484 4.825 4.340 0.003 0.000 0.189 16 Q C 1.254 177.210 176.000 -0.073 0.000 0.862 16 Q CA 0.100 55.830 55.803 -0.122 0.000 0.786 16 Q CB -0.050 28.630 28.738 -0.096 0.000 1.295 16 Q HN 0.887 nan 8.270 nan 0.000 0.580 17 G N 0.245 109.020 108.800 -0.041 0.000 2.750 17 G HA2 -0.091 3.871 3.960 0.003 0.000 0.250 17 G HA3 -0.091 3.871 3.960 0.003 0.000 0.250 17 G C 0.204 175.107 174.900 0.006 0.000 1.230 17 G CA -0.194 44.904 45.100 -0.002 0.000 0.883 17 G HN 0.392 nan 8.290 nan 0.000 0.573 18 R N -0.573 119.944 120.500 0.028 0.000 2.235 18 R HA -0.024 4.318 4.340 0.003 0.000 0.213 18 R C 2.227 178.570 176.300 0.072 0.000 1.059 18 R CA 1.135 57.260 56.100 0.042 0.000 0.997 18 R CB 0.111 30.436 30.300 0.042 0.000 0.884 18 R HN 0.701 nan 8.270 nan 0.000 0.462 19 E N -0.996 119.257 120.200 0.089 0.000 2.122 19 E HA -0.067 4.284 4.350 0.003 0.000 0.190 19 E C -0.263 176.459 176.600 0.204 0.000 0.977 19 E CA 0.719 57.207 56.400 0.146 0.000 0.820 19 E CB 0.243 30.036 29.700 0.155 0.000 0.770 19 E HN 0.065 nan 8.360 nan 0.000 0.462 20 Y N -0.531 119.734 120.300 -0.059 0.000 2.562 20 Y HA 0.586 5.138 4.550 0.003 0.000 0.345 20 Y C -0.692 175.096 175.900 -0.186 0.000 1.045 20 Y CA -0.799 57.174 58.100 -0.212 0.000 1.028 20 Y CB 2.161 40.315 38.460 -0.510 0.000 1.297 20 Y HN -0.068 nan 8.280 nan 0.000 0.463 21 G N 3.403 111.580 108.800 -1.039 0.000 2.702 21 G HA2 0.460 4.422 3.960 0.003 0.000 0.296 21 G HA3 0.460 4.422 3.960 0.003 0.000 0.296 21 G C -2.086 172.403 174.900 -0.684 0.000 1.463 21 G CA -0.993 43.542 45.100 -0.941 0.000 0.890 21 G HN 0.574 nan 8.290 nan 0.000 0.534 22 E N -0.192 119.622 120.200 -0.643 0.000 2.214 22 E HA 0.660 5.012 4.350 0.003 0.000 0.274 22 E C -1.309 175.159 176.600 -0.220 0.000 0.977 22 E CA -0.526 55.780 56.400 -0.158 0.000 0.827 22 E CB 2.041 31.653 29.700 -0.147 0.000 1.130 22 E HN 0.258 nan 8.360 nan 0.000 0.394 23 F N 0.563 120.498 119.950 -0.024 0.000 2.547 23 F HA 0.412 4.941 4.527 0.003 0.000 0.316 23 F C -0.434 175.407 175.800 0.068 0.000 1.121 23 F CA -0.928 57.088 58.000 0.026 0.000 0.911 23 F CB 1.447 40.524 39.000 0.127 0.000 1.179 23 F HN 0.088 nan 8.300 nan 0.000 0.443 24 V N 3.841 123.862 119.914 0.179 0.000 2.823 24 V HA 0.696 4.818 4.120 0.003 0.000 0.312 24 V C -1.410 174.804 176.094 0.200 0.000 1.072 24 V CA -0.806 61.583 62.300 0.148 0.000 0.937 24 V CB 2.493 34.343 31.823 0.045 0.000 1.013 24 V HN 0.562 nan 8.190 nan 0.000 0.430 25 L N 4.175 125.507 121.223 0.183 0.000 2.541 25 L HA 0.681 5.023 4.340 0.003 0.000 0.266 25 L C -0.689 176.240 176.870 0.099 0.000 0.966 25 L CA 0.036 54.988 54.840 0.187 0.000 0.871 25 L CB 1.560 43.750 42.059 0.217 0.000 1.232 25 L HN 0.949 nan 8.230 nan 0.000 0.408 26 E N 5.568 125.811 120.200 0.071 0.000 2.413 26 E HA 0.686 5.038 4.350 0.003 0.000 0.277 26 E C -3.224 173.387 176.600 0.019 0.000 0.958 26 E CA -2.085 54.337 56.400 0.036 0.000 0.779 26 E CB 2.937 32.656 29.700 0.032 0.000 1.278 26 E HN 0.284 nan 8.360 nan 0.000 0.456 27 P HA 0.362 nan 4.420 nan 0.000 0.286 27 P C -0.808 176.465 177.300 -0.046 0.000 1.261 27 P CA -0.595 62.496 63.100 -0.015 0.000 0.821 27 P CB 1.352 33.040 31.700 -0.020 0.000 1.013 28 L N 1.153 122.350 121.223 -0.045 0.000 2.381 28 L HA 0.382 4.724 4.340 0.003 0.000 0.268 28 L C 0.532 177.339 176.870 -0.106 0.000 0.997 28 L CA -1.142 53.637 54.840 -0.102 0.000 0.818 28 L CB 2.056 44.099 42.059 -0.026 0.000 1.310 28 L HN 0.325 nan 8.230 nan 0.000 0.416 29 E N 3.056 123.087 120.200 -0.281 0.000 2.465 29 E HA -0.046 4.306 4.350 0.003 0.000 0.260 29 E C 0.069 176.740 176.600 0.117 0.000 0.980 29 E CA 0.156 56.459 56.400 -0.162 0.000 0.927 29 E CB 0.410 29.877 29.700 -0.388 0.000 0.934 29 E HN 0.349 nan 8.360 nan 0.000 0.459 30 R N 3.326 123.892 120.500 0.109 0.000 2.543 30 R HA -0.184 4.158 4.340 0.003 0.000 0.280 30 R C 1.074 177.494 176.300 0.200 0.000 0.885 30 R CA 1.399 57.577 56.100 0.131 0.000 1.130 30 R CB -0.511 29.844 30.300 0.091 0.000 0.871 30 R HN 0.863 nan 8.270 nan 0.000 0.424 31 G N 4.087 112.972 108.800 0.142 0.000 2.609 31 G HA2 -0.416 3.546 3.960 0.003 0.000 0.235 31 G HA3 -0.416 3.546 3.960 0.003 0.000 0.235 31 G C 0.788 175.745 174.900 0.094 0.000 1.177 31 G CA 0.435 45.594 45.100 0.098 0.000 0.707 31 G HN 0.633 nan 8.290 nan 0.000 0.513 32 F N 1.804 121.732 119.950 -0.036 0.000 2.094 32 F HA -0.206 4.323 4.527 0.003 0.000 0.296 32 F C 2.953 178.688 175.800 -0.107 0.000 1.070 32 F CA 2.731 60.693 58.000 -0.063 0.000 1.255 32 F CB -0.919 38.049 39.000 -0.052 0.000 1.000 32 F HN 0.439 nan 8.300 nan 0.000 0.490 33 G N -0.362 108.490 108.800 0.087 0.000 2.545 33 G HA2 -0.283 3.679 3.960 0.003 0.000 0.222 33 G HA3 -0.283 3.679 3.960 0.003 0.000 0.222 33 G C 1.690 176.389 174.900 -0.335 0.000 1.126 33 G CA 1.635 46.694 45.100 -0.067 0.000 0.754 33 G HN 0.353 nan 8.290 nan 0.000 0.583 34 V N 0.650 120.422 119.914 -0.235 0.000 2.273 34 V HA -0.123 3.999 4.120 0.003 0.000 0.242 34 V C 2.959 178.879 176.094 -0.289 0.000 1.035 34 V CA 2.151 64.267 62.300 -0.306 0.000 1.013 34 V CB -1.328 30.483 31.823 -0.019 0.000 0.652 34 V HN 0.378 nan 8.190 nan 0.000 0.452 35 T N 0.549 114.965 114.554 -0.229 0.000 2.932 35 T HA -0.188 4.164 4.350 0.003 0.000 0.269 35 T C 1.421 175.991 174.700 -0.216 0.000 1.131 35 T CA 1.607 63.548 62.100 -0.264 0.000 1.107 35 T CB -0.254 68.325 68.868 -0.482 0.000 0.824 35 T HN 0.200 nan 8.240 nan 0.000 0.552 36 L N -0.783 120.304 121.223 -0.228 0.000 2.738 36 L HA 0.433 4.775 4.340 0.003 0.000 0.175 36 L C 2.697 179.403 176.870 -0.274 0.000 1.125 36 L CA 1.028 55.754 54.840 -0.190 0.000 0.857 36 L CB -1.375 40.614 42.059 -0.117 0.000 1.300 36 L HN 0.197 nan 8.230 nan 0.000 0.499 37 G N 0.480 108.963 108.800 -0.529 0.000 2.802 37 G HA2 -0.482 3.479 3.960 0.003 0.000 0.222 37 G HA3 -0.482 3.479 3.960 0.003 0.000 0.222 37 G C 1.370 176.095 174.900 -0.292 0.000 1.248 37 G CA 1.762 46.391 45.100 -0.785 0.000 0.787 37 G HN 0.426 nan 8.290 nan 0.000 0.643 38 N N 1.588 120.162 118.700 -0.210 0.000 2.020 38 N HA -0.112 4.630 4.740 0.003 0.000 0.200 38 N C 0.031 175.571 175.510 0.051 0.000 1.054 38 N CA 2.493 55.667 53.050 0.206 0.000 0.874 38 N CB -1.166 37.437 38.487 0.192 0.000 1.075 38 N HN 0.215 nan 8.380 nan 0.000 0.446 39 P HA -0.220 nan 4.420 nan 0.000 0.226 39 P C 1.365 178.646 177.300 -0.031 0.000 1.154 39 P CA 1.671 64.744 63.100 -0.044 0.000 0.918 39 P CB -0.126 31.526 31.700 -0.080 0.000 0.790 40 L N -1.601 119.602 121.223 -0.034 0.000 1.988 40 L HA -0.114 4.227 4.340 0.003 0.000 0.207 40 L C 2.780 179.662 176.870 0.019 0.000 1.071 40 L CA 1.576 56.404 54.840 -0.020 0.000 0.744 40 L CB -0.963 41.074 42.059 -0.037 0.000 0.893 40 L HN -0.198 nan 8.230 nan 0.000 0.433 41 R N 0.373 120.917 120.500 0.073 0.000 2.165 41 R HA -0.262 4.080 4.340 0.003 0.000 0.254 41 R C 2.461 178.799 176.300 0.063 0.000 1.153 41 R CA 1.935 58.099 56.100 0.105 0.000 0.971 41 R CB -0.188 30.228 30.300 0.194 0.000 0.878 41 R HN 0.318 nan 8.270 nan 0.000 0.449 42 R N 0.076 120.604 120.500 0.047 0.000 2.070 42 R HA -0.142 4.200 4.340 0.003 0.000 0.232 42 R C 2.491 178.800 176.300 0.014 0.000 1.138 42 R CA 2.042 58.157 56.100 0.024 0.000 0.936 42 R CB -0.682 29.624 30.300 0.009 0.000 0.839 42 R HN 0.300 nan 8.270 nan 0.000 0.429 43 I N 1.485 122.056 120.570 0.001 0.000 2.151 43 I HA -0.338 3.834 4.170 0.003 0.000 0.243 43 I C 2.437 178.565 176.117 0.018 0.000 1.080 43 I CA 1.472 62.772 61.300 0.001 0.000 1.339 43 I CB -0.589 37.404 38.000 -0.012 0.000 1.039 43 I HN 0.102 nan 8.210 nan 0.000 0.409 44 L N 0.331 121.566 121.223 0.020 0.000 1.941 44 L HA -0.272 4.070 4.340 0.003 0.000 0.224 44 L C 2.563 179.457 176.870 0.039 0.000 1.081 44 L CA 1.755 56.612 54.840 0.029 0.000 0.784 44 L CB -0.957 41.122 42.059 0.035 0.000 0.894 44 L HN 0.222 nan 8.230 nan 0.000 0.436 45 L N -0.497 120.749 121.223 0.040 0.000 2.197 45 L HA -0.233 4.109 4.340 0.003 0.000 0.215 45 L C 2.406 179.299 176.870 0.039 0.000 1.095 45 L CA 1.419 56.280 54.840 0.036 0.000 0.764 45 L CB -0.809 41.264 42.059 0.024 0.000 0.897 45 L HN 0.519 nan 8.230 nan 0.000 0.436 46 S N -2.238 113.486 115.700 0.039 0.000 3.049 46 S HA 0.021 4.493 4.470 0.003 0.000 0.182 46 S C 1.728 176.363 174.600 0.058 0.000 0.725 46 S CA 0.291 58.520 58.200 0.049 0.000 0.811 46 S CB -0.328 62.894 63.200 0.036 0.000 0.801 46 S HN 0.173 nan 8.310 nan 0.000 0.627 47 S N 2.434 118.162 115.700 0.047 0.000 2.547 47 S HA 0.057 4.529 4.470 0.003 0.000 0.255 47 S C 0.560 175.191 174.600 0.051 0.000 0.977 47 S CA 0.546 58.777 58.200 0.052 0.000 0.960 47 S CB -0.842 62.386 63.200 0.047 0.000 0.746 47 S HN 0.451 nan 8.310 nan 0.000 0.532 48 I N 2.647 123.248 120.570 0.052 0.000 2.371 48 I HA 0.301 4.473 4.170 0.003 0.000 0.290 48 I C -2.621 173.527 176.117 0.051 0.000 1.028 48 I CA -3.373 57.954 61.300 0.045 0.000 1.345 48 I CB -0.048 37.979 38.000 0.044 0.000 1.407 48 I HN -0.157 nan 8.210 nan 0.000 0.501 49 P HA 0.374 nan 4.420 nan 0.000 0.281 49 P C 0.040 177.338 177.300 -0.004 0.000 1.252 49 P CA -0.074 63.018 63.100 -0.014 0.000 0.778 49 P CB 1.118 32.791 31.700 -0.045 0.000 0.895 50 G N 1.029 109.842 108.800 0.022 0.000 2.866 50 G HA2 0.668 4.630 3.960 0.003 0.000 0.289 50 G HA3 0.668 4.630 3.960 0.003 0.000 0.289 50 G C -1.153 173.790 174.900 0.072 0.000 1.396 50 G CA -0.649 44.483 45.100 0.052 0.000 0.848 50 G HN 0.493 nan 8.290 nan 0.000 0.515 51 T N -2.594 111.960 114.554 -0.001 0.000 2.895 51 T HA 0.842 5.194 4.350 0.003 0.000 0.283 51 T C -0.162 174.622 174.700 0.140 0.000 1.014 51 T CA 0.084 62.154 62.100 -0.049 0.000 1.037 51 T CB 1.735 70.277 68.868 -0.542 0.000 1.006 51 T HN 2.025 nan 8.240 nan 0.000 0.468 52 A N 1.688 124.638 122.820 0.217 0.000 2.597 52 A HA 0.606 4.928 4.320 0.003 0.000 0.292 52 A C -0.729 176.886 177.584 0.051 0.000 1.057 52 A CA -0.943 51.102 52.037 0.014 0.000 0.674 52 A CB 1.082 19.860 19.000 -0.370 0.000 1.278 52 A HN 0.934 nan 8.150 nan 0.000 0.416 53 V N 2.255 122.161 119.914 -0.014 0.000 2.425 53 V HA 0.156 4.278 4.120 0.003 0.000 0.276 53 V C 1.306 177.418 176.094 0.029 0.000 1.017 53 V CA 1.176 63.492 62.300 0.027 0.000 1.062 53 V CB 0.254 32.086 31.823 0.016 0.000 0.997 53 V HN 1.005 nan 8.190 nan 0.000 0.476 54 T N 2.837 117.440 114.554 0.082 0.000 2.978 54 T HA 0.074 4.425 4.350 0.003 0.000 0.262 54 T C 0.693 175.485 174.700 0.153 0.000 1.063 54 T CA 1.049 63.206 62.100 0.096 0.000 1.140 54 T CB 0.106 69.037 68.868 0.104 0.000 0.886 54 T HN 0.861 nan 8.240 nan 0.000 0.470 55 S N -0.813 114.960 115.700 0.121 0.000 2.643 55 S HA 0.600 5.072 4.470 0.003 0.000 0.266 55 S C -1.945 172.720 174.600 0.108 0.000 1.130 55 S CA -0.963 57.306 58.200 0.115 0.000 0.817 55 S CB 1.542 64.818 63.200 0.126 0.000 1.107 55 S HN -0.016 nan 8.310 nan 0.000 0.471 56 V N 1.523 121.500 119.914 0.105 0.000 2.969 56 V HA 0.609 4.731 4.120 0.003 0.000 0.304 56 V C -1.763 174.413 176.094 0.136 0.000 1.192 56 V CA -0.647 61.723 62.300 0.117 0.000 0.962 56 V CB 1.991 33.862 31.823 0.081 0.000 1.045 56 V HN 1.025 nan 8.190 nan 0.000 0.428 57 Y N 4.667 124.987 120.300 0.033 0.000 2.446 57 Y HA 0.842 5.394 4.550 0.003 0.000 0.338 57 Y C -0.690 175.212 175.900 0.004 0.000 1.055 57 Y CA -0.889 57.221 58.100 0.017 0.000 1.101 57 Y CB 1.676 40.147 38.460 0.018 0.000 1.221 57 Y HN 0.541 nan 8.280 nan 0.000 0.460 58 I N 4.638 124.641 120.570 -0.945 0.000 2.619 58 I HA 0.184 4.356 4.170 0.003 0.000 0.292 58 I C 0.436 176.005 176.117 -0.914 0.000 1.100 58 I CA -0.839 60.080 61.300 -0.635 0.000 1.043 58 I CB 2.188 39.978 38.000 -0.350 0.000 1.239 58 I HN 0.714 nan 8.210 nan 0.000 0.420 59 E N 3.560 123.539 120.200 -0.369 0.000 2.237 59 E HA -0.277 4.075 4.350 0.003 0.000 0.249 59 E C 0.504 177.007 176.600 -0.162 0.000 1.035 59 E CA 2.311 58.634 56.400 -0.128 0.000 0.992 59 E CB 0.062 29.738 29.700 -0.039 0.000 0.899 59 E HN 0.590 nan 8.360 nan 0.000 0.525 60 D N 0.004 120.320 120.400 -0.141 0.000 2.615 60 D HA 0.113 4.755 4.640 0.003 0.000 0.236 60 D C -0.139 176.076 176.300 -0.141 0.000 1.233 60 D CA 0.179 54.119 54.000 -0.100 0.000 0.829 60 D CB 0.131 40.899 40.800 -0.053 0.000 1.024 60 D HN 0.150 nan 8.370 nan 0.000 0.490 61 V N -2.125 117.653 119.914 -0.225 0.000 3.109 61 V HA 0.475 4.597 4.120 0.003 0.000 0.317 61 V C 0.910 176.877 176.094 -0.211 0.000 1.074 61 V CA -0.672 61.490 62.300 -0.230 0.000 1.033 61 V CB 1.962 33.636 31.823 -0.248 0.000 1.111 61 V HN -0.048 nan 8.190 nan 0.000 0.458 62 L N 0.100 121.170 121.223 -0.254 0.000 2.641 62 L HA 0.417 4.759 4.340 0.003 0.000 0.207 62 L C 0.568 177.400 176.870 -0.064 0.000 1.049 62 L CA 0.249 55.003 54.840 -0.143 0.000 0.866 62 L CB 0.073 42.063 42.059 -0.116 0.000 1.264 62 L HN 1.006 nan 8.230 nan 0.000 0.483 63 H N -2.718 116.392 119.070 0.066 0.000 2.908 63 H HA 0.272 4.829 4.556 0.003 0.000 0.350 63 H C 0.189 175.551 175.328 0.057 0.000 1.217 63 H CA -0.925 55.196 56.048 0.121 0.000 1.168 63 H CB 0.706 30.625 29.762 0.260 0.000 1.891 63 H HN 0.023 nan 8.280 nan 0.000 0.566 64 E N 0.034 120.347 120.200 0.189 0.000 2.472 64 E HA -0.053 4.298 4.350 0.003 0.000 0.200 64 E C -0.236 176.204 176.600 -0.266 0.000 1.046 64 E CA 0.584 56.877 56.400 -0.177 0.000 0.871 64 E CB -0.103 29.338 29.700 -0.432 0.000 0.806 64 E HN 0.554 nan 8.360 nan 0.000 0.533 65 F N 0.371 120.596 119.950 0.458 0.000 2.639 65 F HA 0.309 4.837 4.527 0.003 0.000 0.300 65 F C 0.655 176.687 175.800 0.388 0.000 1.109 65 F CA -0.543 57.613 58.000 0.260 0.000 1.335 65 F CB 0.330 39.314 39.000 -0.027 0.000 1.014 65 F HN -0.171 nan 8.300 nan 0.000 0.537 66 S N -0.288 115.631 115.700 0.364 0.000 2.641 66 S HA 0.468 4.940 4.470 0.003 0.000 0.261 66 S C 0.332 174.965 174.600 0.055 0.000 1.257 66 S CA -0.392 57.849 58.200 0.069 0.000 0.983 66 S CB 1.331 64.363 63.200 -0.280 0.000 0.990 66 S HN 0.218 nan 8.310 nan 0.000 0.572 67 T N 0.662 115.222 114.554 0.011 0.000 3.172 67 T HA 0.508 4.859 4.350 0.003 0.000 0.320 67 T C -1.062 173.628 174.700 -0.017 0.000 1.085 67 T CA -0.599 61.505 62.100 0.007 0.000 1.052 67 T CB 0.038 68.925 68.868 0.031 0.000 1.107 67 T HN 0.426 nan 8.240 nan 0.000 0.458 68 I N 7.044 127.599 120.570 -0.025 0.000 2.440 68 I HA 0.455 4.626 4.170 0.003 0.000 0.294 68 I C -1.808 174.298 176.117 -0.018 0.000 0.995 68 I CA -2.399 58.883 61.300 -0.031 0.000 1.306 68 I CB 1.798 39.772 38.000 -0.044 0.000 1.407 68 I HN 0.466 nan 8.210 nan 0.000 0.501 69 P HA 0.219 nan 4.420 nan 0.000 0.288 69 P C 0.468 177.761 177.300 -0.010 0.000 1.267 69 P CA -0.046 63.047 63.100 -0.010 0.000 0.815 69 P CB 1.637 33.331 31.700 -0.010 0.000 0.989 70 G N 1.345 110.142 108.800 -0.005 0.000 2.205 70 G HA2 -0.197 3.765 3.960 0.003 0.000 0.261 70 G HA3 -0.197 3.765 3.960 0.003 0.000 0.261 70 G C -0.147 174.752 174.900 -0.001 0.000 0.980 70 G CA 0.116 45.214 45.100 -0.003 0.000 0.632 70 G HN 0.542 nan 8.290 nan 0.000 0.533 71 V N 1.795 121.707 119.914 -0.003 0.000 2.326 71 V HA 0.398 4.520 4.120 0.003 0.000 0.281 71 V C 1.489 177.588 176.094 0.009 0.000 1.015 71 V CA 0.141 62.441 62.300 0.001 0.000 0.823 71 V CB 1.354 33.169 31.823 -0.012 0.000 1.009 71 V HN 0.418 nan 8.190 nan 0.000 0.436 72 K N 3.794 124.205 120.400 0.020 0.000 2.015 72 K HA -0.188 4.133 4.320 0.003 0.000 0.216 72 K C 0.738 177.353 176.600 0.024 0.000 1.052 72 K CA 1.730 58.032 56.287 0.024 0.000 0.937 72 K CB 0.204 32.724 32.500 0.034 0.000 0.719 72 K HN 0.796 nan 8.250 nan 0.000 0.446 73 E N 1.032 121.251 120.200 0.032 0.000 2.416 73 E HA 0.018 4.370 4.350 0.003 0.000 0.254 73 E C -0.480 176.126 176.600 0.010 0.000 1.241 73 E CA -0.256 56.160 56.400 0.027 0.000 0.969 73 E CB 0.413 30.138 29.700 0.041 0.000 0.999 73 E HN 0.234 nan 8.360 nan 0.000 0.481 74 D N 0.310 120.715 120.400 0.007 0.000 2.225 74 D HA 0.039 4.681 4.640 0.003 0.000 0.249 74 D C 1.125 177.413 176.300 -0.020 0.000 1.052 74 D CA -0.289 53.711 54.000 -0.000 0.000 0.909 74 D CB 1.877 42.680 40.800 0.005 0.000 1.186 74 D HN 0.105 nan 8.370 nan 0.000 0.431 75 V N 2.057 121.953 119.914 -0.030 0.000 2.278 75 V HA -0.283 3.839 4.120 0.003 0.000 0.251 75 V C 2.386 178.439 176.094 -0.068 0.000 1.062 75 V CA 1.581 63.847 62.300 -0.056 0.000 1.038 75 V CB -0.435 31.348 31.823 -0.067 0.000 0.646 75 V HN 0.462 nan 8.190 nan 0.000 0.447 76 V N -0.238 119.626 119.914 -0.082 0.000 2.233 76 V HA -0.342 3.779 4.120 0.003 0.000 0.247 76 V C 2.402 178.465 176.094 -0.052 0.000 1.050 76 V CA 2.408 64.652 62.300 -0.093 0.000 1.010 76 V CB -0.832 30.925 31.823 -0.110 0.000 0.637 76 V HN 0.648 nan 8.190 nan 0.000 0.444 77 E N 0.433 120.615 120.200 -0.031 0.000 2.095 77 E HA -0.290 4.062 4.350 0.003 0.000 0.212 77 E C 1.974 178.564 176.600 -0.016 0.000 1.044 77 E CA 2.638 59.031 56.400 -0.012 0.000 0.857 77 E CB -0.414 29.289 29.700 0.006 0.000 0.764 77 E HN 0.573 nan 8.360 nan 0.000 0.462 78 I N 0.391 120.945 120.570 -0.027 0.000 2.074 78 I HA -0.403 3.769 4.170 0.003 0.000 0.238 78 I C 2.450 178.553 176.117 -0.023 0.000 1.037 78 I CA 1.941 63.220 61.300 -0.035 0.000 1.301 78 I CB -0.633 37.342 38.000 -0.042 0.000 1.016 78 I HN 0.270 nan 8.210 nan 0.000 0.400 79 I N 0.663 121.216 120.570 -0.027 0.000 2.068 79 I HA -0.364 3.808 4.170 0.003 0.000 0.238 79 I C 2.563 178.671 176.117 -0.014 0.000 1.046 79 I CA 1.768 63.056 61.300 -0.020 0.000 1.306 79 I CB -0.785 37.191 38.000 -0.040 0.000 1.023 79 I HN 0.231 nan 8.210 nan 0.000 0.399 80 L N 0.531 121.743 121.223 -0.018 0.000 2.030 80 L HA -0.331 4.011 4.340 0.003 0.000 0.222 80 L C 2.307 179.175 176.870 -0.004 0.000 1.082 80 L CA 2.211 57.045 54.840 -0.010 0.000 0.785 80 L CB -1.446 40.609 42.059 -0.008 0.000 0.895 80 L HN 0.436 nan 8.230 nan 0.000 0.439 81 N N 0.423 119.121 118.700 -0.002 0.000 2.011 81 N HA -0.227 4.515 4.740 0.003 0.000 0.199 81 N C 1.925 177.437 175.510 0.002 0.000 1.047 81 N CA 1.492 54.544 53.050 0.003 0.000 0.863 81 N CB -0.389 38.090 38.487 -0.013 0.000 1.056 81 N HN 0.281 nan 8.380 nan 0.000 0.427 82 L N 1.311 122.537 121.223 0.005 0.000 2.137 82 L HA -0.206 4.135 4.340 0.003 0.000 0.213 82 L C 2.176 179.042 176.870 -0.008 0.000 1.085 82 L CA 1.139 55.984 54.840 0.010 0.000 0.760 82 L CB -0.640 41.437 42.059 0.030 0.000 0.893 82 L HN 0.193 nan 8.230 nan 0.000 0.434 83 K N 0.214 120.609 120.400 -0.010 0.000 2.286 83 K HA -0.162 4.159 4.320 0.003 0.000 0.203 83 K C 1.822 178.409 176.600 -0.023 0.000 1.045 83 K CA 1.038 57.313 56.287 -0.020 0.000 0.935 83 K CB -0.139 32.354 32.500 -0.011 0.000 0.737 83 K HN 0.432 nan 8.250 nan 0.000 0.460 84 E N 0.533 120.725 120.200 -0.013 0.000 2.371 84 E HA -0.053 4.299 4.350 0.003 0.000 0.194 84 E C 0.566 177.157 176.600 -0.014 0.000 1.012 84 E CA -0.080 56.314 56.400 -0.009 0.000 0.860 84 E CB -0.237 29.465 29.700 0.004 0.000 0.811 84 E HN 0.068 nan 8.360 nan 0.000 0.502 85 L N 1.870 123.078 121.223 -0.026 0.000 2.534 85 L HA 0.022 4.364 4.340 0.003 0.000 0.271 85 L C -0.277 176.564 176.870 -0.050 0.000 1.178 85 L CA 0.099 54.912 54.840 -0.046 0.000 0.907 85 L CB 0.646 42.657 42.059 -0.081 0.000 1.164 85 L HN -0.214 nan 8.230 nan 0.000 0.482 86 V N 7.421 127.309 119.914 -0.044 0.000 2.495 86 V HA 0.819 4.940 4.120 0.003 0.000 0.298 86 V C -0.811 175.252 176.094 -0.052 0.000 1.031 86 V CA -0.045 62.229 62.300 -0.043 0.000 0.871 86 V CB 1.892 33.705 31.823 -0.018 0.000 0.988 86 V HN 0.814 nan 8.190 nan 0.000 0.432 87 V N 4.389 124.260 119.914 -0.072 0.000 3.007 87 V HA 0.750 4.872 4.120 0.003 0.000 0.311 87 V C -0.768 175.266 176.094 -0.100 0.000 1.120 87 V CA -1.007 61.267 62.300 -0.044 0.000 0.980 87 V CB 2.021 33.856 31.823 0.019 0.000 1.033 87 V HN 1.097 nan 8.190 nan 0.000 0.429 88 R N 2.634 123.134 120.500 0.000 0.000 2.637 88 R HA 0.638 4.980 4.340 0.003 0.000 0.291 88 R C -1.809 174.637 176.300 0.244 0.000 0.963 88 R CA -0.710 55.382 56.100 -0.013 0.000 0.901 88 R CB 1.634 31.945 30.300 0.018 0.000 1.160 88 R HN 0.714 nan 8.270 nan 0.000 0.457 89 F N 5.483 125.439 119.950 0.010 0.000 2.361 89 F HA 0.268 4.797 4.527 0.003 0.000 0.364 89 F C 1.229 177.034 175.800 0.008 0.000 1.120 89 F CA -1.268 56.736 58.000 0.006 0.000 1.102 89 F CB 0.929 39.931 39.000 0.003 0.000 1.183 89 F HN 0.460 nan 8.300 nan 0.000 0.476 90 L N 1.336 122.673 121.223 0.190 0.000 2.131 90 L HA -0.168 4.173 4.340 0.003 0.000 0.210 90 L C 0.863 177.789 176.870 0.093 0.000 1.092 90 L CA 0.908 55.813 54.840 0.108 0.000 0.759 90 L CB -0.362 41.741 42.059 0.074 0.000 0.903 90 L HN 0.476 nan 8.230 nan 0.000 0.435 91 N N 0.114 118.870 118.700 0.093 0.000 2.422 91 N HA 0.159 4.901 4.740 0.003 0.000 0.266 91 N C -1.982 173.579 175.510 0.086 0.000 1.007 91 N CA -1.777 51.311 53.050 0.064 0.000 0.941 91 N CB 1.523 40.026 38.487 0.027 0.000 1.115 91 N HN -0.250 nan 8.380 nan 0.000 0.492 92 P HA -0.038 nan 4.420 nan 0.000 0.222 92 P C 0.120 177.452 177.300 0.055 0.000 1.147 92 P CA 0.966 64.106 63.100 0.068 0.000 0.790 92 P CB 0.290 32.016 31.700 0.043 0.000 0.780 93 S N -0.996 114.724 115.700 0.033 0.000 2.701 93 S HA 0.104 4.575 4.470 0.003 0.000 0.220 93 S C 0.626 175.226 174.600 -0.000 0.000 0.954 93 S CA 0.072 58.280 58.200 0.013 0.000 0.936 93 S CB -0.615 62.586 63.200 0.002 0.000 0.777 93 S HN 0.137 nan 8.310 nan 0.000 0.518 94 L N 1.904 123.137 121.223 0.017 0.000 2.289 94 L HA 0.301 4.643 4.340 0.003 0.000 0.285 94 L C 0.745 177.629 176.870 0.024 0.000 1.049 94 L CA -0.317 54.488 54.840 -0.058 0.000 0.804 94 L CB 1.345 43.300 42.059 -0.172 0.000 1.195 94 L HN 0.055 nan 8.230 nan 0.000 0.428 95 Q N 1.349 121.126 119.800 -0.038 0.000 2.369 95 Q HA 0.238 4.580 4.340 0.003 0.000 0.254 95 Q C 0.389 176.428 176.000 0.065 0.000 0.858 95 Q CA 0.301 56.130 55.803 0.044 0.000 0.961 95 Q CB 1.401 30.141 28.738 0.003 0.000 1.119 95 Q HN 0.692 nan 8.270 nan 0.000 0.538 96 T N -0.933 113.573 114.554 -0.080 0.000 2.711 96 T HA 0.679 5.030 4.350 0.003 0.000 0.302 96 T C -2.015 172.566 174.700 -0.199 0.000 1.373 96 T CA -0.389 61.679 62.100 -0.054 0.000 1.000 96 T CB 1.651 70.522 68.868 0.006 0.000 1.483 96 T HN -0.029 nan 8.240 nan 0.000 0.499 97 V N 1.283 121.140 119.914 -0.094 0.000 2.901 97 V HA 0.514 4.635 4.120 0.003 0.000 0.257 97 V C -1.470 174.626 176.094 0.002 0.000 1.709 97 V CA -0.370 61.871 62.300 -0.097 0.000 0.926 97 V CB 1.796 33.496 31.823 -0.206 0.000 1.291 97 V HN 1.100 nan 8.190 nan 0.000 0.460 98 T N 7.802 122.368 114.554 0.020 0.000 2.767 98 T HA 0.623 4.974 4.350 0.003 0.000 0.284 98 T C -0.261 174.498 174.700 0.099 0.000 0.973 98 T CA -0.293 61.848 62.100 0.068 0.000 0.996 98 T CB 0.958 69.862 68.868 0.060 0.000 0.927 98 T HN 0.610 nan 8.240 nan 0.000 0.456 99 L N 4.145 125.468 121.223 0.167 0.000 2.264 99 L HA 0.481 4.823 4.340 0.003 0.000 0.289 99 L C 0.090 177.167 176.870 0.344 0.000 1.044 99 L CA -0.761 54.248 54.840 0.282 0.000 0.807 99 L CB 0.781 43.021 42.059 0.302 0.000 1.192 99 L HN 0.403 nan 8.230 nan 0.000 0.425 100 L N 4.017 125.377 121.223 0.229 0.000 2.421 100 L HA 0.538 4.880 4.340 0.003 0.000 0.263 100 L C -0.634 176.206 176.870 -0.050 0.000 1.122 100 L CA -0.471 54.425 54.840 0.095 0.000 0.804 100 L CB 1.673 43.766 42.059 0.057 0.000 1.150 100 L HN 0.438 nan 8.230 nan 0.000 0.457 101 L N 2.641 123.766 121.223 -0.162 0.000 2.982 101 L HA 0.329 4.671 4.340 0.003 0.000 0.262 101 L C -1.745 175.002 176.870 -0.205 0.000 0.932 101 L CA -0.392 54.252 54.840 -0.327 0.000 1.058 101 L CB 1.398 42.941 42.059 -0.859 0.000 1.665 101 L HN 0.470 nan 8.230 nan 0.000 0.499 102 K N 4.219 124.531 120.400 -0.145 0.000 2.443 102 K HA 1.011 5.333 4.320 0.003 0.000 0.252 102 K C -0.859 175.688 176.600 -0.088 0.000 0.933 102 K CA -0.348 55.883 56.287 -0.094 0.000 0.792 102 K CB 2.404 34.873 32.500 -0.051 0.000 1.185 102 K HN 0.715 nan 8.250 nan 0.000 0.425 103 A N 1.957 124.731 122.820 -0.077 0.000 2.507 103 A HA 0.850 5.172 4.320 0.003 0.000 0.284 103 A C -1.337 176.223 177.584 -0.040 0.000 1.281 103 A CA -0.431 51.571 52.037 -0.059 0.000 0.744 103 A CB 1.918 20.877 19.000 -0.068 0.000 1.332 103 A HN 0.823 nan 8.150 nan 0.000 0.454 104 E N -2.235 117.948 120.200 -0.028 0.000 2.401 104 E HA 0.447 4.799 4.350 0.003 0.000 0.276 104 E C -0.192 176.401 176.600 -0.012 0.000 1.184 104 E CA -0.104 56.284 56.400 -0.020 0.000 0.902 104 E CB 0.647 30.336 29.700 -0.018 0.000 1.356 104 E HN 2.628 nan 8.360 nan 0.000 0.420 105 G N 1.457 110.252 108.800 -0.008 0.000 2.955 105 G HA2 -0.167 3.795 3.960 0.003 0.000 0.604 105 G HA3 -0.167 3.795 3.960 0.003 0.000 0.604 105 G C -2.432 172.468 174.900 0.000 0.000 1.572 105 G CA -0.219 44.879 45.100 -0.003 0.000 1.016 105 G HN 0.417 nan 8.290 nan 0.000 0.569 106 P HA 0.229 nan 4.420 nan 0.000 0.257 106 P C -0.107 177.199 177.300 0.010 0.000 1.189 106 P CA 0.943 64.047 63.100 0.007 0.000 0.780 106 P CB -0.026 31.677 31.700 0.006 0.000 0.772 107 K N 1.330 121.739 120.400 0.016 0.000 2.740 107 K HA 0.289 4.611 4.320 0.003 0.000 0.279 107 K C -1.105 175.518 176.600 0.039 0.000 1.038 107 K CA -1.034 55.267 56.287 0.022 0.000 0.887 107 K CB 0.960 33.470 32.500 0.016 0.000 1.411 107 K HN 0.251 nan 8.250 nan 0.000 0.381 108 E N 1.151 121.383 120.200 0.054 0.000 2.405 108 E HA 0.363 4.714 4.350 0.003 0.000 0.253 108 E C -1.034 175.627 176.600 0.103 0.000 1.257 108 E CA -0.735 55.727 56.400 0.103 0.000 0.960 108 E CB 1.199 30.956 29.700 0.096 0.000 1.077 108 E HN 0.366 nan 8.360 nan 0.000 0.512 109 V N 2.253 122.260 119.914 0.156 0.000 2.686 109 V HA 0.398 4.519 4.120 0.003 0.000 0.306 109 V C -0.398 175.746 176.094 0.084 0.000 1.065 109 V CA -0.898 61.441 62.300 0.064 0.000 0.894 109 V CB 1.811 33.613 31.823 -0.034 0.000 1.004 109 V HN 0.579 nan 8.190 nan 0.000 0.424 110 K N 1.836 122.286 120.400 0.083 0.000 2.349 110 K HA 0.772 5.093 4.320 0.003 0.000 0.243 110 K C 0.974 177.673 176.600 0.165 0.000 1.058 110 K CA -0.275 56.080 56.287 0.113 0.000 0.871 110 K CB 2.040 34.606 32.500 0.109 0.000 1.337 110 K HN 0.567 nan 8.250 nan 0.000 0.469 111 A N 0.855 123.786 122.820 0.184 0.000 1.897 111 A HA -0.148 4.173 4.320 0.003 0.000 0.215 111 A C 1.628 179.405 177.584 0.322 0.000 1.181 111 A CA 1.455 53.656 52.037 0.275 0.000 0.620 111 A CB -0.550 18.499 19.000 0.080 0.000 0.821 111 A HN 0.718 nan 8.150 nan 0.000 0.443 112 R N -0.109 120.498 120.500 0.178 0.000 2.455 112 R HA -0.086 4.256 4.340 0.003 0.000 0.211 112 R C -0.254 176.141 176.300 0.158 0.000 1.143 112 R CA 1.363 57.551 56.100 0.147 0.000 1.110 112 R CB -0.554 29.803 30.300 0.094 0.000 0.819 112 R HN 0.334 nan 8.270 nan 0.000 0.485 113 D N 0.016 120.537 120.400 0.202 0.000 2.360 113 D HA 0.057 4.699 4.640 0.003 0.000 0.210 113 D C -0.138 176.195 176.300 0.055 0.000 1.047 113 D CA 0.178 54.229 54.000 0.085 0.000 0.854 113 D CB 0.055 40.853 40.800 -0.003 0.000 0.936 113 D HN 0.090 nan 8.370 nan 0.000 0.514 114 F N 1.020 120.982 119.950 0.020 0.000 2.450 114 F HA 0.132 4.661 4.527 0.003 0.000 0.339 114 F C 1.204 177.018 175.800 0.023 0.000 1.146 114 F CA -0.462 57.551 58.000 0.023 0.000 1.267 114 F CB 0.521 39.539 39.000 0.030 0.000 1.178 114 F HN -0.283 nan 8.300 nan 0.000 0.585 115 L N 5.552 126.879 121.223 0.173 0.000 2.456 115 L HA 0.172 4.514 4.340 0.003 0.000 0.277 115 L C -1.715 175.230 176.870 0.126 0.000 1.124 115 L CA -1.852 53.053 54.840 0.108 0.000 0.880 115 L CB -0.375 41.724 42.059 0.067 0.000 1.192 115 L HN 0.361 nan 8.230 nan 0.000 0.463 116 P HA -0.008 nan 4.420 nan 0.000 0.267 116 P C -0.674 176.662 177.300 0.060 0.000 1.195 116 P CA 0.030 63.178 63.100 0.080 0.000 0.773 116 P CB 1.223 32.960 31.700 0.061 0.000 0.837 117 V N 0.955 120.897 119.914 0.047 0.000 2.888 117 V HA 0.480 4.602 4.120 0.003 0.000 0.309 117 V C 0.331 176.434 176.094 0.015 0.000 1.114 117 V CA -1.084 61.231 62.300 0.025 0.000 0.940 117 V CB 1.815 33.646 31.823 0.013 0.000 1.021 117 V HN 0.867 nan 8.190 nan 0.000 0.426 118 A N 2.162 124.984 122.820 0.004 0.000 2.555 118 A HA 0.330 4.652 4.320 0.003 0.000 0.233 118 A C 0.823 178.405 177.584 -0.003 0.000 1.060 118 A CA 0.657 52.696 52.037 0.003 0.000 0.759 118 A CB -0.300 18.697 19.000 -0.004 0.000 0.995 118 A HN 1.119 nan 8.150 nan 0.000 0.506 119 D N -1.243 119.165 120.400 0.014 0.000 2.931 119 D HA -0.149 4.493 4.640 0.003 0.000 0.228 119 D C -0.419 175.917 176.300 0.059 0.000 1.180 119 D CA 1.592 55.609 54.000 0.029 0.000 0.784 119 D CB -1.592 39.214 40.800 0.010 0.000 1.093 119 D HN 0.394 nan 8.370 nan 0.000 0.421 120 V N 0.421 120.371 119.914 0.060 0.000 2.483 120 V HA 0.404 4.526 4.120 0.003 0.000 0.297 120 V C 0.159 176.309 176.094 0.094 0.000 1.027 120 V CA -0.703 61.663 62.300 0.109 0.000 0.855 120 V CB 2.525 34.383 31.823 0.058 0.000 0.995 120 V HN 0.059 nan 8.190 nan 0.000 0.424 121 E N 4.753 125.018 120.200 0.109 0.000 2.218 121 E HA 0.532 4.884 4.350 0.003 0.000 0.263 121 E C -1.162 175.463 176.600 0.043 0.000 0.879 121 E CA -0.711 55.729 56.400 0.066 0.000 0.762 121 E CB 1.845 31.579 29.700 0.058 0.000 1.166 121 E HN 0.665 nan 8.360 nan 0.000 0.415 122 I N 4.884 125.467 120.570 0.022 0.000 2.575 122 I HA -0.005 4.167 4.170 0.003 0.000 0.285 122 I C 1.330 177.453 176.117 0.010 0.000 1.085 122 I CA -0.031 61.265 61.300 -0.006 0.000 1.403 122 I CB 0.852 38.844 38.000 -0.013 0.000 1.409 122 I HN 0.645 nan 8.210 nan 0.000 0.557 123 M N 3.743 123.344 119.600 0.003 0.000 2.461 123 M HA 0.093 4.575 4.480 0.003 0.000 0.255 123 M C 0.210 176.523 176.300 0.022 0.000 1.137 123 M CA 0.669 55.979 55.300 0.017 0.000 1.086 123 M CB -0.736 31.874 32.600 0.016 0.000 1.356 123 M HN 0.539 nan 8.290 nan 0.000 0.487 124 N N 0.829 119.538 118.700 0.015 0.000 2.635 124 N HA 0.151 4.893 4.740 0.003 0.000 0.307 124 N C -1.987 173.545 175.510 0.036 0.000 1.433 124 N CA -1.403 51.663 53.050 0.027 0.000 0.973 124 N CB -0.404 38.096 38.487 0.023 0.000 1.304 124 N HN 0.096 nan 8.380 nan 0.000 0.507 125 P HA -0.221 nan 4.420 nan 0.000 0.219 125 P C -0.112 177.230 177.300 0.070 0.000 1.153 125 P CA 1.452 64.585 63.100 0.056 0.000 0.865 125 P CB 0.310 32.040 31.700 0.051 0.000 0.788 126 D N -0.562 119.876 120.400 0.063 0.000 2.427 126 D HA 0.114 4.756 4.640 0.003 0.000 0.224 126 D C 0.458 176.809 176.300 0.085 0.000 1.157 126 D CA -0.391 53.652 54.000 0.072 0.000 0.828 126 D CB -0.159 40.676 40.800 0.060 0.000 0.974 126 D HN 0.125 nan 8.370 nan 0.000 0.498 127 L N 1.864 123.137 121.223 0.082 0.000 2.361 127 L HA 0.141 4.483 4.340 0.003 0.000 0.278 127 L C 0.009 176.952 176.870 0.121 0.000 1.113 127 L CA -0.407 54.486 54.840 0.089 0.000 0.849 127 L CB 0.325 42.419 42.059 0.059 0.000 1.155 127 L HN -0.016 nan 8.230 nan 0.000 0.452 128 H N 4.527 123.623 119.070 0.043 0.000 2.972 128 H HA 0.158 4.716 4.556 0.003 0.000 0.343 128 H C 0.471 175.831 175.328 0.053 0.000 1.054 128 H CA 1.024 57.097 56.048 0.043 0.000 1.412 128 H CB 0.636 30.415 29.762 0.029 0.000 1.385 128 H HN 0.749 nan 8.280 nan 0.000 0.600 129 I N 2.482 122.693 120.570 -0.598 0.000 3.873 129 I HA 0.409 4.580 4.170 0.003 0.000 0.284 129 I C 0.512 176.249 176.117 -0.633 0.000 1.186 129 I CA 0.511 61.561 61.300 -0.416 0.000 1.362 129 I CB 0.284 38.217 38.000 -0.112 0.000 1.432 129 I HN 0.646 nan 8.210 nan 0.000 0.454 130 A N 0.659 123.056 122.820 -0.705 0.000 2.511 130 A HA 0.651 4.973 4.320 0.003 0.000 0.293 130 A C -0.998 176.655 177.584 0.115 0.000 1.098 130 A CA -0.166 51.703 52.037 -0.280 0.000 0.643 130 A CB 1.086 20.012 19.000 -0.123 0.000 1.302 130 A HN 0.090 nan 8.150 nan 0.000 0.446 131 T N -0.337 114.311 114.554 0.156 0.000 2.890 131 T HA 0.650 5.002 4.350 0.003 0.000 0.295 131 T C -0.689 174.047 174.700 0.061 0.000 0.993 131 T CA -0.411 61.776 62.100 0.146 0.000 0.979 131 T CB 0.285 69.239 68.868 0.144 0.000 0.967 131 T HN 0.624 nan 8.240 nan 0.000 0.441 132 L N 2.822 124.068 121.223 0.039 0.000 2.343 132 L HA 0.653 4.995 4.340 0.003 0.000 0.275 132 L C 0.523 177.402 176.870 0.015 0.000 1.056 132 L CA -0.847 54.002 54.840 0.016 0.000 0.804 132 L CB 1.630 43.691 42.059 0.003 0.000 1.203 132 L HN 0.805 nan 8.230 nan 0.000 0.440 133 E N 1.665 121.870 120.200 0.008 0.000 2.316 133 E HA 0.223 4.574 4.350 0.003 0.000 0.258 133 E C -0.820 175.781 176.600 0.002 0.000 0.952 133 E CA -0.837 55.567 56.400 0.006 0.000 0.818 133 E CB 1.443 31.147 29.700 0.006 0.000 1.260 133 E HN 0.407 nan 8.360 nan 0.000 0.416 134 E N 0.262 120.463 120.200 0.002 0.000 2.585 134 E HA 0.047 4.399 4.350 0.003 0.000 0.252 134 E C 0.532 177.131 176.600 -0.001 0.000 0.981 134 E CA 1.565 57.965 56.400 0.000 0.000 0.943 134 E CB 0.657 30.358 29.700 0.001 0.000 0.923 134 E HN 0.854 nan 8.360 nan 0.000 0.486 135 G N 2.868 111.666 108.800 -0.003 0.000 2.234 135 G HA2 -0.262 3.700 3.960 0.003 0.000 0.235 135 G HA3 -0.262 3.700 3.960 0.003 0.000 0.235 135 G C 0.723 175.618 174.900 -0.008 0.000 0.997 135 G CA -0.105 44.992 45.100 -0.005 0.000 0.623 135 G HN 0.739 nan 8.290 nan 0.000 0.514 136 G N 0.914 109.710 108.800 -0.007 0.000 2.469 136 G HA2 0.447 4.409 3.960 0.003 0.000 0.293 136 G HA3 0.447 4.409 3.960 0.003 0.000 0.293 136 G C 0.227 175.117 174.900 -0.016 0.000 0.982 136 G CA 0.519 45.613 45.100 -0.011 0.000 1.401 136 G HN 0.604 nan 8.290 nan 0.000 0.453 137 R N 2.038 122.525 120.500 -0.021 0.000 2.604 137 R HA 0.734 5.076 4.340 0.003 0.000 0.287 137 R C -1.447 174.831 176.300 -0.037 0.000 0.970 137 R CA -0.826 55.259 56.100 -0.026 0.000 0.946 137 R CB 1.298 31.585 30.300 -0.021 0.000 1.127 137 R HN 0.375 nan 8.270 nan 0.000 0.473 138 L N 2.442 123.638 121.223 -0.045 0.000 2.466 138 L HA 0.519 4.861 4.340 0.003 0.000 0.258 138 L C -1.933 174.898 176.870 -0.065 0.000 0.973 138 L CA -0.434 54.369 54.840 -0.061 0.000 0.826 138 L CB 2.200 44.215 42.059 -0.074 0.000 1.372 138 L HN 0.862 nan 8.230 nan 0.000 0.409 139 N N 4.053 122.713 118.700 -0.066 0.000 2.367 139 N HA 0.891 5.633 4.740 0.003 0.000 0.278 139 N C -1.570 173.913 175.510 -0.045 0.000 1.117 139 N CA -0.318 52.704 53.050 -0.048 0.000 0.867 139 N CB 1.645 40.127 38.487 -0.007 0.000 1.649 139 N HN 0.762 nan 8.380 nan 0.000 0.479 140 M N -0.858 118.730 119.600 -0.020 0.000 2.751 140 M HA 0.405 4.887 4.480 0.003 0.000 0.276 140 M C -2.001 174.346 176.300 0.079 0.000 1.002 140 M CA -0.768 54.549 55.300 0.028 0.000 0.828 140 M CB 1.417 33.989 32.600 -0.047 0.000 1.752 140 M HN 0.306 nan 8.290 nan 0.000 0.556 141 E N 1.201 121.511 120.200 0.182 0.000 2.202 141 E HA 0.749 5.101 4.350 0.003 0.000 0.272 141 E C -1.181 175.535 176.600 0.194 0.000 0.951 141 E CA -1.328 55.180 56.400 0.180 0.000 0.813 141 E CB 3.009 32.814 29.700 0.174 0.000 1.151 141 E HN 0.473 nan 8.360 nan 0.000 0.398 142 V N 2.657 122.704 119.914 0.221 0.000 2.443 142 V HA 0.211 4.333 4.120 0.003 0.000 0.272 142 V C -0.248 175.940 176.094 0.157 0.000 1.002 142 V CA -0.691 61.737 62.300 0.213 0.000 0.840 142 V CB 1.019 33.038 31.823 0.327 0.000 1.042 142 V HN 0.573 nan 8.190 nan 0.000 0.446 143 R N 3.149 123.727 120.500 0.129 0.000 2.484 143 R HA 0.440 4.782 4.340 0.003 0.000 0.293 143 R C -0.997 175.374 176.300 0.119 0.000 1.023 143 R CA 0.152 56.319 56.100 0.112 0.000 1.037 143 R CB 0.775 31.137 30.300 0.104 0.000 0.951 143 R HN 0.473 nan 8.270 nan 0.000 0.418 144 V N 5.301 125.298 119.914 0.138 0.000 2.487 144 V HA 0.302 4.424 4.120 0.003 0.000 0.298 144 V C -0.605 175.664 176.094 0.292 0.000 1.028 144 V CA -0.737 61.685 62.300 0.203 0.000 0.860 144 V CB 1.787 33.756 31.823 0.243 0.000 0.991 144 V HN 0.845 nan 8.190 nan 0.000 0.427 145 D N 2.442 123.025 120.400 0.305 0.000 2.654 145 D HA 0.596 5.237 4.640 0.003 0.000 0.255 145 D C -0.331 176.139 176.300 0.284 0.000 1.101 145 D CA -0.718 53.461 54.000 0.298 0.000 1.116 145 D CB 1.612 42.519 40.800 0.179 0.000 1.348 145 D HN 0.452 nan 8.370 nan 0.000 0.609 146 R N -0.689 119.859 120.500 0.080 0.000 2.778 146 R HA 0.719 5.061 4.340 0.003 0.000 0.277 146 R C -0.249 175.613 176.300 -0.731 0.000 0.977 146 R CA -0.483 55.511 56.100 -0.176 0.000 0.950 146 R CB 1.473 31.771 30.300 -0.003 0.000 1.165 146 R HN 0.584 nan 8.270 nan 0.000 0.474 147 G N 0.822 108.945 108.800 -1.129 0.000 2.364 147 G HA2 0.360 4.322 3.960 0.003 0.000 0.286 147 G HA3 0.360 4.322 3.960 0.003 0.000 0.286 147 G C -1.556 172.881 174.900 -0.773 0.000 1.241 147 G CA -0.045 44.199 45.100 -1.427 0.000 0.887 147 G HN 0.843 nan 8.290 nan 0.000 0.484 148 V N -2.640 117.082 119.914 -0.319 0.000 3.049 148 V HA 0.932 5.054 4.120 0.003 0.000 0.309 148 V C 1.156 177.474 176.094 0.373 0.000 1.148 148 V CA 0.608 62.986 62.300 0.130 0.000 0.990 148 V CB 1.001 32.850 31.823 0.043 0.000 1.039 148 V HN 2.883 nan 8.190 nan 0.000 0.430 149 G N 1.810 110.776 108.800 0.277 0.000 2.627 149 G HA2 -0.304 3.658 3.960 0.003 0.000 0.312 149 G HA3 -0.304 3.658 3.960 0.003 0.000 0.312 149 G C -0.605 174.448 174.900 0.255 0.000 1.299 149 G CA 1.269 46.508 45.100 0.233 0.000 0.989 149 G HN 2.131 nan 8.290 nan 0.000 0.547 150 Y N -0.337 120.007 120.300 0.073 0.000 2.377 150 Y HA 0.599 5.151 4.550 0.003 0.000 0.339 150 Y C -0.240 175.693 175.900 0.056 0.000 1.011 150 Y CA -0.807 57.301 58.100 0.014 0.000 1.093 150 Y CB 2.085 40.548 38.460 0.004 0.000 1.201 150 Y HN 0.602 nan 8.280 nan 0.000 0.455 151 V N 8.485 127.965 119.914 -0.724 0.000 2.568 151 V HA 0.285 4.407 4.120 0.003 0.000 0.276 151 V C -2.392 173.406 176.094 -0.494 0.000 1.002 151 V CA -1.702 60.337 62.300 -0.435 0.000 0.879 151 V CB 1.336 33.094 31.823 -0.109 0.000 1.040 151 V HN 0.705 nan 8.190 nan 0.000 0.457 152 P HA 0.044 nan 4.420 nan 0.000 0.267 152 P C 0.817 178.044 177.300 -0.121 0.000 1.201 152 P CA 0.330 63.273 63.100 -0.261 0.000 0.775 152 P CB 1.321 32.991 31.700 -0.050 0.000 0.854 153 A N 2.939 125.639 122.820 -0.200 0.000 1.933 153 A HA -0.206 4.115 4.320 0.003 0.000 0.218 153 A C 1.931 179.235 177.584 -0.468 0.000 1.175 153 A CA 1.672 53.388 52.037 -0.535 0.000 0.628 153 A CB -1.122 17.732 19.000 -0.243 0.000 0.814 153 A HN 0.513 nan 8.150 nan 0.000 0.444 154 E N 0.331 120.412 120.200 -0.199 0.000 2.118 154 E HA -0.186 4.166 4.350 0.003 0.000 0.195 154 E C 1.779 178.312 176.600 -0.112 0.000 0.992 154 E CA 1.480 57.813 56.400 -0.111 0.000 0.804 154 E CB -0.259 29.420 29.700 -0.036 0.000 0.741 154 E HN 0.562 nan 8.360 nan 0.000 0.458 155 K N 1.233 121.570 120.400 -0.105 0.000 1.974 155 K HA -0.108 4.214 4.320 0.003 0.000 0.226 155 K C 0.530 177.140 176.600 0.015 0.000 1.039 155 K CA 1.535 57.825 56.287 0.004 0.000 1.022 155 K CB -0.735 31.836 32.500 0.117 0.000 0.746 155 K HN 0.390 nan 8.250 nan 0.000 0.445 156 H N -1.463 117.604 119.070 -0.004 0.000 2.871 156 H HA 0.234 4.791 4.556 0.003 0.000 0.355 156 H C 0.411 175.749 175.328 0.017 0.000 1.092 156 H CA 0.387 56.442 56.048 0.012 0.000 1.420 156 H CB 0.332 30.107 29.762 0.022 0.000 1.400 156 H HN 0.447 nan 8.280 nan 0.000 0.604 157 G N 3.694 112.549 108.800 0.092 0.000 4.637 157 G HA2 0.237 4.199 3.960 0.003 0.000 0.308 157 G HA3 0.237 4.199 3.960 0.003 0.000 0.308 157 G C 0.100 175.043 174.900 0.072 0.000 1.377 157 G CA -0.454 44.671 45.100 0.041 0.000 1.176 157 G HN 0.537 nan 8.290 nan 0.000 0.601 158 I N 1.493 122.133 120.570 0.117 0.000 2.472 158 I HA 0.119 4.291 4.170 0.003 0.000 0.305 158 I C -0.033 176.135 176.117 0.085 0.000 1.196 158 I CA 0.266 61.639 61.300 0.121 0.000 1.613 158 I CB 0.068 38.180 38.000 0.186 0.000 1.501 158 I HN -0.026 nan 8.210 nan 0.000 0.754 159 K N 5.147 125.584 120.400 0.062 0.000 2.423 159 K HA 0.219 4.541 4.320 0.003 0.000 0.234 159 K C 0.500 177.124 176.600 0.040 0.000 1.051 159 K CA -0.265 56.054 56.287 0.053 0.000 1.021 159 K CB 1.115 33.641 32.500 0.044 0.000 1.474 159 K HN 0.347 nan 8.250 nan 0.000 0.474 160 D N 1.202 121.626 120.400 0.040 0.000 2.144 160 D HA -0.014 4.628 4.640 0.003 0.000 0.207 160 D C 0.460 176.753 176.300 -0.012 0.000 0.970 160 D CA 0.773 54.781 54.000 0.014 0.000 0.853 160 D CB 0.626 41.436 40.800 0.016 0.000 1.007 160 D HN 0.238 nan 8.370 nan 0.000 0.469 161 R N 0.392 120.888 120.500 -0.007 0.000 2.828 161 R HA 0.417 4.759 4.340 0.003 0.000 0.264 161 R C 1.481 177.806 176.300 0.042 0.000 1.022 161 R CA -0.461 55.613 56.100 -0.042 0.000 1.021 161 R CB 1.958 32.151 30.300 -0.178 0.000 1.163 161 R HN 0.006 nan 8.270 nan 0.000 0.494 162 I N -1.956 118.643 120.570 0.047 0.000 2.830 162 I HA -0.040 4.132 4.170 0.003 0.000 0.263 162 I C 0.560 176.751 176.117 0.123 0.000 1.230 162 I CA 1.335 62.679 61.300 0.074 0.000 1.480 162 I CB -0.125 37.910 38.000 0.059 0.000 1.095 162 I HN 0.478 nan 8.210 nan 0.000 0.455 163 N N 1.324 120.149 118.700 0.208 0.000 2.214 163 N HA 0.382 5.124 4.740 0.003 0.000 0.214 163 N C 0.268 175.941 175.510 0.272 0.000 1.132 163 N CA -0.191 53.001 53.050 0.237 0.000 0.856 163 N CB 0.591 39.266 38.487 0.313 0.000 1.020 163 N HN 0.386 nan 8.380 nan 0.000 0.509 164 A N 1.243 124.215 122.820 0.253 0.000 2.450 164 A HA 0.348 4.670 4.320 0.003 0.000 0.255 164 A C -0.013 177.649 177.584 0.129 0.000 1.096 164 A CA 0.149 52.315 52.037 0.215 0.000 0.778 164 A CB 0.122 19.208 19.000 0.143 0.000 1.031 164 A HN 0.207 nan 8.150 nan 0.000 0.494 165 I N 4.726 125.357 120.570 0.103 0.000 2.433 165 I HA 0.364 4.536 4.170 0.003 0.000 0.292 165 I C -2.101 174.050 176.117 0.057 0.000 1.001 165 I CA -2.230 59.106 61.300 0.060 0.000 1.119 165 I CB 2.485 40.498 38.000 0.023 0.000 1.289 165 I HN 0.523 nan 8.210 nan 0.000 0.438 166 P HA 0.397 nan 4.420 nan 0.000 0.278 166 P C -0.989 176.326 177.300 0.025 0.000 1.258 166 P CA -0.308 62.814 63.100 0.037 0.000 0.811 166 P CB 2.189 33.850 31.700 -0.065 0.000 1.063 167 V N -0.066 119.910 119.914 0.102 0.000 3.160 167 V HA 0.273 4.394 4.120 0.003 0.000 0.310 167 V C -0.366 175.794 176.094 0.110 0.000 1.181 167 V CA -0.767 61.573 62.300 0.067 0.000 1.047 167 V CB 2.017 33.867 31.823 0.046 0.000 1.068 167 V HN 0.452 nan 8.190 nan 0.000 0.441 168 D N 2.490 122.904 120.400 0.023 0.000 2.339 168 D HA 0.407 5.049 4.640 0.003 0.000 0.256 168 D C 0.169 176.377 176.300 -0.154 0.000 1.214 168 D CA 0.226 54.203 54.000 -0.038 0.000 0.877 168 D CB 1.606 42.438 40.800 0.054 0.000 1.111 168 D HN 0.758 nan 8.370 nan 0.000 0.478 169 A N 2.385 125.013 122.820 -0.320 0.000 2.404 169 A HA 0.370 4.692 4.320 0.003 0.000 0.273 169 A C 0.395 177.597 177.584 -0.637 0.000 1.144 169 A CA -0.548 51.089 52.037 -0.667 0.000 0.806 169 A CB 0.214 18.748 19.000 -0.777 0.000 1.080 169 A HN 0.435 nan 8.150 nan 0.000 0.509 170 V N 0.718 120.260 119.914 -0.619 0.000 2.383 170 V HA 0.418 4.540 4.120 0.003 0.000 0.261 170 V C 0.078 175.986 176.094 -0.311 0.000 0.987 170 V CA -0.344 61.810 62.300 -0.244 0.000 0.853 170 V CB -1.070 30.739 31.823 -0.025 0.000 1.095 170 V HN 0.730 nan 8.190 nan 0.000 0.461 171 F N 1.152 121.114 119.950 0.020 0.000 2.128 171 F HA 0.069 4.597 4.527 0.003 0.000 0.295 171 F C 2.081 177.877 175.800 -0.007 0.000 1.100 171 F CA 1.325 59.317 58.000 -0.013 0.000 1.260 171 F CB -0.137 38.847 39.000 -0.027 0.000 1.009 171 F HN 0.499 nan 8.300 nan 0.000 0.476 172 S N 3.609 119.429 115.700 0.200 0.000 3.205 172 S HA -0.053 4.419 4.470 0.003 0.000 0.381 172 S C -1.091 173.557 174.600 0.081 0.000 1.122 172 S CA -0.906 57.365 58.200 0.119 0.000 1.485 172 S CB 0.016 63.274 63.200 0.096 0.000 1.058 172 S HN 0.036 nan 8.310 nan 0.000 0.570 173 P HA -0.071 nan 4.420 nan 0.000 0.226 173 P C 0.238 177.580 177.300 0.070 0.000 1.146 173 P CA 0.430 63.564 63.100 0.056 0.000 0.773 173 P CB -0.206 31.519 31.700 0.042 0.000 0.772 174 V N 1.530 121.488 119.914 0.073 0.000 2.585 174 V HA 0.060 4.182 4.120 0.003 0.000 0.296 174 V C 1.839 177.975 176.094 0.070 0.000 1.035 174 V CA 0.380 62.734 62.300 0.090 0.000 1.084 174 V CB 0.367 32.237 31.823 0.078 0.000 0.953 174 V HN 0.073 nan 8.190 nan 0.000 0.483 175 R N 2.647 123.199 120.500 0.086 0.000 2.446 175 R HA 0.381 4.723 4.340 0.003 0.000 0.254 175 R C 0.566 176.816 176.300 -0.083 0.000 0.918 175 R CA -0.157 55.949 56.100 0.010 0.000 1.069 175 R CB 0.839 31.154 30.300 0.025 0.000 1.194 175 R HN 0.714 nan 8.270 nan 0.000 0.534 176 R N 0.188 120.668 120.500 -0.034 0.000 3.513 176 R HA 0.188 4.530 4.340 0.003 0.000 0.243 176 R C -2.180 174.180 176.300 0.101 0.000 1.033 176 R CA -0.321 55.701 56.100 -0.130 0.000 1.083 176 R CB 1.342 31.320 30.300 -0.537 0.000 1.246 176 R HN -0.097 nan 8.270 nan 0.000 0.526 177 V N 1.744 121.706 119.914 0.081 0.000 2.925 177 V HA 0.970 5.092 4.120 0.003 0.000 0.311 177 V C -1.004 175.155 176.094 0.109 0.000 1.104 177 V CA -0.292 62.110 62.300 0.170 0.000 0.954 177 V CB 1.924 33.828 31.823 0.135 0.000 1.022 177 V HN 0.962 nan 8.190 nan 0.000 0.427 178 A N 3.680 126.596 122.820 0.159 0.000 2.532 178 A HA 0.854 5.176 4.320 0.003 0.000 0.296 178 A C -1.246 176.412 177.584 0.125 0.000 1.058 178 A CA -0.507 51.556 52.037 0.043 0.000 0.729 178 A CB 1.237 20.252 19.000 0.024 0.000 1.285 178 A HN 1.325 nan 8.150 nan 0.000 0.396 179 F N 0.140 120.145 119.950 0.092 0.000 2.572 179 F HA 0.910 5.437 4.527 0.001 0.000 0.342 179 F C -0.160 175.691 175.800 0.084 0.000 1.064 179 F CA -1.018 57.039 58.000 0.095 0.000 1.008 179 F CB 1.226 40.271 39.000 0.074 0.000 1.303 179 F HN 0.554 nan 8.300 nan 0.000 0.492 180 Q N 0.781 120.870 119.800 0.481 0.000 2.315 180 Q HA 0.647 4.989 4.340 0.003 0.000 0.273 180 Q C -1.906 174.293 176.000 0.332 0.000 1.053 180 Q CA -1.052 54.939 55.803 0.313 0.000 0.817 180 Q CB 3.252 32.092 28.738 0.170 0.000 1.326 180 Q HN 0.657 nan 8.270 nan 0.000 0.423 181 V N 2.901 122.982 119.914 0.278 0.000 2.380 181 V HA 0.321 4.443 4.120 0.003 0.000 0.286 181 V C -0.635 175.538 176.094 0.131 0.000 1.015 181 V CA -0.628 61.788 62.300 0.194 0.000 0.834 181 V CB 1.371 33.314 31.823 0.201 0.000 1.009 181 V HN 0.731 nan 8.190 nan 0.000 0.428 182 E N 2.731 122.992 120.200 0.101 0.000 2.238 182 E HA 0.472 4.824 4.350 0.003 0.000 0.267 182 E C -1.192 175.444 176.600 0.060 0.000 0.887 182 E CA -0.974 55.471 56.400 0.074 0.000 0.769 182 E CB 2.153 31.892 29.700 0.066 0.000 1.187 182 E HN 0.467 nan 8.360 nan 0.000 0.416 183 D N 1.466 121.896 120.400 0.050 0.000 2.601 183 D HA -0.019 4.622 4.640 0.003 0.000 0.229 183 D C -0.587 175.734 176.300 0.034 0.000 1.140 183 D CA 1.188 55.212 54.000 0.040 0.000 0.862 183 D CB 1.072 41.891 40.800 0.033 0.000 1.192 183 D HN 0.385 nan 8.370 nan 0.000 0.480 184 T N 1.309 115.880 114.554 0.028 0.000 3.071 184 T HA 0.417 4.769 4.350 0.003 0.000 0.311 184 T C -0.234 174.475 174.700 0.014 0.000 1.042 184 T CA -0.929 61.184 62.100 0.021 0.000 1.028 184 T CB 1.012 69.893 68.868 0.022 0.000 1.068 184 T HN 0.478 nan 8.240 nan 0.000 0.451 185 R N 3.146 123.652 120.500 0.010 0.000 2.603 185 R HA 0.819 5.160 4.340 0.003 0.000 0.231 185 R C -0.140 176.161 176.300 0.002 0.000 1.263 185 R CA -0.818 55.286 56.100 0.006 0.000 1.102 185 R CB 0.338 30.642 30.300 0.006 0.000 1.527 185 R HN 0.425 nan 8.270 nan 0.000 0.554 186 L N -1.885 119.338 121.223 -0.000 0.000 3.689 186 L HA 0.335 4.677 4.340 0.003 0.000 0.344 186 L C 0.561 177.429 176.870 -0.003 0.000 1.221 186 L CA 1.340 56.178 54.840 -0.003 0.000 1.171 186 L CB 1.047 43.102 42.059 -0.007 0.000 1.540 186 L HN 1.139 nan 8.230 nan 0.000 0.631 187 G N -0.066 108.733 108.800 -0.001 0.000 2.729 187 G HA2 -0.390 3.572 3.960 0.003 0.000 0.216 187 G HA3 -0.390 3.572 3.960 0.003 0.000 0.216 187 G C 0.886 175.786 174.900 -0.000 0.000 1.252 187 G CA 0.490 45.590 45.100 -0.001 0.000 0.751 187 G HN 0.454 nan 8.290 nan 0.000 0.527 188 Q N 0.562 120.361 119.800 -0.002 0.000 1.990 188 Q HA 0.322 4.664 4.340 0.003 0.000 0.195 188 Q C 1.561 177.561 176.000 -0.001 0.000 0.977 188 Q CA 0.306 56.108 55.803 -0.002 0.000 0.828 188 Q CB 0.073 28.809 28.738 -0.004 0.000 0.896 188 Q HN 0.564 nan 8.270 nan 0.000 0.447 189 R N 0.687 121.185 120.500 -0.002 0.000 2.577 189 R HA 0.244 4.586 4.340 0.003 0.000 0.269 189 R C 0.458 176.759 176.300 0.003 0.000 1.084 189 R CA 0.869 56.969 56.100 -0.001 0.000 1.163 189 R CB 0.898 31.195 30.300 -0.005 0.000 1.100 189 R HN 0.501 nan 8.270 nan 0.000 0.547 190 T N -4.615 109.943 114.554 0.006 0.000 3.172 190 T HA -0.060 4.291 4.350 0.003 0.000 0.261 190 T C 0.538 175.247 174.700 0.016 0.000 0.854 190 T CA -0.335 61.771 62.100 0.010 0.000 0.848 190 T CB 0.021 68.895 68.868 0.010 0.000 1.267 190 T HN 0.696 nan 8.240 nan 0.000 0.581 191 D N 2.545 122.955 120.400 0.017 0.000 2.346 191 D HA 0.118 4.760 4.640 0.003 0.000 0.248 191 D C 0.620 176.938 176.300 0.029 0.000 1.173 191 D CA -0.161 53.853 54.000 0.024 0.000 0.878 191 D CB -0.106 40.709 40.800 0.025 0.000 0.919 191 D HN 0.458 nan 8.370 nan 0.000 0.513 192 L N 0.148 121.385 121.223 0.022 0.000 2.479 192 L HA 0.279 4.620 4.340 0.003 0.000 0.249 192 L C 0.708 177.600 176.870 0.036 0.000 1.178 192 L CA -0.513 54.339 54.840 0.021 0.000 0.811 192 L CB 0.452 42.514 42.059 0.004 0.000 1.187 192 L HN -0.123 nan 8.230 nan 0.000 0.480 193 D N -0.137 120.287 120.400 0.039 0.000 2.450 193 D HA 0.387 5.029 4.640 0.003 0.000 0.238 193 D C -0.886 175.444 176.300 0.049 0.000 1.020 193 D CA -0.511 53.523 54.000 0.057 0.000 1.010 193 D CB 2.491 43.340 40.800 0.081 0.000 1.342 193 D HN 0.276 nan 8.370 nan 0.000 0.530 194 K N 1.225 121.664 120.400 0.064 0.000 2.716 194 K HA 0.241 4.563 4.320 0.003 0.000 0.249 194 K C -1.644 175.009 176.600 0.089 0.000 1.004 194 K CA -0.660 55.666 56.287 0.066 0.000 0.968 194 K CB 1.035 33.571 32.500 0.060 0.000 1.214 194 K HN 0.176 nan 8.250 nan 0.000 0.476 195 L N 3.674 124.948 121.223 0.086 0.000 2.265 195 L HA 0.464 4.806 4.340 0.003 0.000 0.288 195 L C -1.034 175.917 176.870 0.136 0.000 1.058 195 L CA 0.662 55.558 54.840 0.093 0.000 0.809 195 L CB 1.223 43.295 42.059 0.022 0.000 1.179 195 L HN 0.545 nan 8.230 nan 0.000 0.429 196 T N 6.510 121.175 114.554 0.185 0.000 2.829 196 T HA 0.609 4.961 4.350 0.003 0.000 0.280 196 T C -0.444 174.413 174.700 0.262 0.000 0.999 196 T CA -0.359 61.863 62.100 0.203 0.000 0.983 196 T CB 1.232 70.205 68.868 0.175 0.000 0.968 196 T HN 0.498 nan 8.240 nan 0.000 0.446 197 L N 3.500 124.890 121.223 0.278 0.000 2.349 197 L HA 0.533 4.875 4.340 0.003 0.000 0.278 197 L C -0.108 176.967 176.870 0.342 0.000 0.996 197 L CA -0.767 54.243 54.840 0.283 0.000 0.825 197 L CB 1.527 43.687 42.059 0.168 0.000 1.243 197 L HN 0.431 nan 8.230 nan 0.000 0.412 198 R N 5.310 126.018 120.500 0.348 0.000 2.265 198 R HA 0.674 5.016 4.340 0.003 0.000 0.328 198 R C -1.026 175.555 176.300 0.469 0.000 0.969 198 R CA -0.473 55.898 56.100 0.451 0.000 0.832 198 R CB 1.558 32.151 30.300 0.487 0.000 1.139 198 R HN 0.479 nan 8.270 nan 0.000 0.457 199 I N 2.193 123.016 120.570 0.421 0.000 2.569 199 I HA 0.489 4.661 4.170 0.003 0.000 0.296 199 I C -0.977 175.394 176.117 0.423 0.000 1.028 199 I CA -0.950 60.593 61.300 0.405 0.000 1.082 199 I CB 1.619 39.707 38.000 0.146 0.000 1.264 199 I HN 0.392 nan 8.210 nan 0.000 0.429 200 W N 3.146 124.574 121.300 0.213 0.000 2.844 200 W HA 0.738 5.399 4.660 0.002 0.000 0.340 200 W C -0.058 176.528 176.519 0.111 0.000 1.093 200 W CA -0.711 56.744 57.345 0.182 0.000 1.212 200 W CB 1.607 31.089 29.460 0.036 0.000 1.422 200 W HN 0.477 nan 8.180 nan 0.000 0.515 201 T N -2.623 112.125 114.554 0.323 0.000 2.812 201 T HA 0.298 4.650 4.350 0.003 0.000 0.294 201 T C 0.159 174.950 174.700 0.153 0.000 1.159 201 T CA -0.552 61.663 62.100 0.192 0.000 1.008 201 T CB 1.672 70.627 68.868 0.144 0.000 1.289 201 T HN 0.406 nan 8.240 nan 0.000 0.514 202 D N -0.973 119.484 120.400 0.096 0.000 2.363 202 D HA 0.293 4.934 4.640 0.003 0.000 0.226 202 D C 1.663 177.998 176.300 0.059 0.000 1.020 202 D CA 1.007 55.048 54.000 0.068 0.000 0.892 202 D CB -0.441 40.380 40.800 0.034 0.000 0.900 202 D HN 1.323 nan 8.370 nan 0.000 0.531 203 G N 0.137 108.977 108.800 0.067 0.000 2.349 203 G HA2 -0.375 3.587 3.960 0.003 0.000 0.213 203 G HA3 -0.375 3.587 3.960 0.003 0.000 0.213 203 G C 1.370 176.290 174.900 0.032 0.000 1.044 203 G CA 0.707 45.839 45.100 0.054 0.000 0.633 203 G HN 0.682 nan 8.290 nan 0.000 0.506 204 S N -0.285 115.421 115.700 0.010 0.000 2.419 204 S HA 0.322 4.794 4.470 0.003 0.000 0.235 204 S C 0.976 175.572 174.600 -0.006 0.000 1.019 204 S CA 1.620 59.808 58.200 -0.020 0.000 0.982 204 S CB 0.017 63.171 63.200 -0.076 0.000 0.789 204 S HN 1.304 nan 8.310 nan 0.000 0.490 205 V N 0.624 120.548 119.914 0.017 0.000 2.914 205 V HA 0.479 4.601 4.120 0.003 0.000 0.314 205 V C -0.168 175.960 176.094 0.058 0.000 1.084 205 V CA -0.862 61.457 62.300 0.030 0.000 0.963 205 V CB 1.937 33.776 31.823 0.027 0.000 1.025 205 V HN 0.224 nan 8.190 nan 0.000 0.432 206 T N 4.625 119.218 114.554 0.065 0.000 2.837 206 T HA 0.287 4.638 4.350 0.003 0.000 0.285 206 T C -1.797 172.974 174.700 0.118 0.000 0.984 206 T CA -1.056 61.098 62.100 0.091 0.000 1.049 206 T CB 1.925 70.845 68.868 0.086 0.000 0.947 206 T HN 0.487 nan 8.240 nan 0.000 0.472 207 P HA -0.179 nan 4.420 nan 0.000 0.217 207 P C 1.667 179.043 177.300 0.127 0.000 1.162 207 P CA 0.692 63.898 63.100 0.177 0.000 0.901 207 P CB 0.026 31.932 31.700 0.342 0.000 0.793 208 L N 0.386 121.818 121.223 0.349 0.000 1.933 208 L HA -0.258 4.084 4.340 0.003 0.000 0.220 208 L C 2.051 179.000 176.870 0.132 0.000 1.078 208 L CA 2.096 57.138 54.840 0.336 0.000 0.773 208 L CB -1.734 40.520 42.059 0.324 0.000 0.890 208 L HN -0.023 nan 8.230 nan 0.000 0.434 209 E N 0.108 120.374 120.200 0.110 0.000 2.132 209 E HA -0.401 3.951 4.350 0.003 0.000 0.218 209 E C 2.049 178.673 176.600 0.039 0.000 1.058 209 E CA 1.826 58.266 56.400 0.067 0.000 0.882 209 E CB -0.751 28.983 29.700 0.056 0.000 0.774 209 E HN 0.742 nan 8.360 nan 0.000 0.467 210 A N 1.524 124.363 122.820 0.032 0.000 1.848 210 A HA -0.261 4.061 4.320 0.003 0.000 0.217 210 A C 2.236 179.808 177.584 -0.020 0.000 1.220 210 A CA 1.924 53.967 52.037 0.009 0.000 0.645 210 A CB -1.112 17.896 19.000 0.013 0.000 0.842 210 A HN 0.290 nan 8.150 nan 0.000 0.451 211 L N 1.030 122.208 121.223 -0.075 0.000 2.040 211 L HA -0.346 3.995 4.340 0.003 0.000 0.228 211 L C 1.974 178.805 176.870 -0.065 0.000 1.092 211 L CA 2.925 57.688 54.840 -0.128 0.000 0.805 211 L CB -1.429 40.457 42.059 -0.288 0.000 0.905 211 L HN 0.572 nan 8.230 nan 0.000 0.443 212 N N -0.268 118.417 118.700 -0.024 0.000 2.021 212 N HA -0.274 4.468 4.740 0.003 0.000 0.198 212 N C 1.685 177.188 175.510 -0.012 0.000 1.041 212 N CA 2.267 55.311 53.050 -0.010 0.000 0.862 212 N CB -0.591 37.908 38.487 0.020 0.000 1.048 212 N HN 0.646 nan 8.380 nan 0.000 0.427 213 Q N 1.013 120.813 119.800 -0.000 0.000 1.998 213 Q HA -0.155 4.187 4.340 0.003 0.000 0.209 213 Q C 2.348 178.351 176.000 0.005 0.000 1.002 213 Q CA 1.876 57.683 55.803 0.007 0.000 0.858 213 Q CB -0.442 28.303 28.738 0.012 0.000 0.932 213 Q HN 0.446 nan 8.270 nan 0.000 0.416 214 A N 0.892 123.709 122.820 -0.004 0.000 1.883 214 A HA -0.308 4.014 4.320 0.003 0.000 0.222 214 A C 2.400 179.980 177.584 -0.006 0.000 1.339 214 A CA 2.657 54.691 52.037 -0.006 0.000 0.692 214 A CB -1.519 17.463 19.000 -0.029 0.000 0.845 214 A HN 0.250 nan 8.150 nan 0.000 0.467 215 V N -0.109 119.788 119.914 -0.028 0.000 2.217 215 V HA -0.368 3.754 4.120 0.003 0.000 0.248 215 V C 2.469 178.559 176.094 -0.008 0.000 1.050 215 V CA 2.854 65.134 62.300 -0.033 0.000 1.007 215 V CB -1.286 30.502 31.823 -0.058 0.000 0.639 215 V HN 0.752 nan 8.190 nan 0.000 0.452 216 E N 0.447 120.643 120.200 -0.007 0.000 2.170 216 E HA -0.296 4.056 4.350 0.003 0.000 0.229 216 E C 1.707 178.324 176.600 0.029 0.000 1.074 216 E CA 2.629 59.032 56.400 0.005 0.000 0.930 216 E CB -0.753 28.951 29.700 0.007 0.000 0.806 216 E HN 0.583 nan 8.360 nan 0.000 0.478 217 I N -0.404 120.199 120.570 0.054 0.000 2.109 217 I HA -0.378 3.794 4.170 0.003 0.000 0.233 217 I C 2.460 178.718 176.117 0.235 0.000 1.005 217 I CA 1.678 63.056 61.300 0.129 0.000 1.294 217 I CB -0.832 37.258 38.000 0.151 0.000 1.005 217 I HN 0.278 nan 8.210 nan 0.000 0.392 218 L N 1.061 122.387 121.223 0.171 0.000 2.058 218 L HA -0.320 4.022 4.340 0.003 0.000 0.226 218 L C 2.667 179.589 176.870 0.088 0.000 1.089 218 L CA 2.233 57.136 54.840 0.105 0.000 0.799 218 L CB -0.911 41.150 42.059 0.003 0.000 0.900 218 L HN 0.246 nan 8.230 nan 0.000 0.442 219 R N -0.298 120.223 120.500 0.034 0.000 2.113 219 R HA -0.282 4.060 4.340 0.003 0.000 0.231 219 R C 2.314 178.605 176.300 -0.014 0.000 1.129 219 R CA 2.179 58.281 56.100 0.003 0.000 0.915 219 R CB -0.752 29.545 30.300 -0.005 0.000 0.837 219 R HN 0.652 nan 8.270 nan 0.000 0.430 220 E N -0.581 119.602 120.200 -0.029 0.000 2.197 220 E HA -0.289 4.062 4.350 0.003 0.000 0.205 220 E C 1.940 178.342 176.600 -0.331 0.000 1.029 220 E CA 1.964 58.315 56.400 -0.081 0.000 0.828 220 E CB -0.150 29.500 29.700 -0.082 0.000 0.737 220 E HN 0.549 nan 8.360 nan 0.000 0.464 221 H N 0.026 118.856 119.070 -0.400 0.000 2.326 221 H HA -0.093 4.465 4.556 0.004 0.000 0.301 221 H C 2.320 177.356 175.328 -0.488 0.000 1.081 221 H CA 1.547 57.057 56.048 -0.897 0.000 1.334 221 H CB -0.209 29.298 29.762 -0.425 0.000 1.385 221 H HN 0.283 nan 8.280 nan 0.000 0.504 222 L N 0.692 121.946 121.223 0.051 0.000 2.351 222 L HA -0.156 4.185 4.340 0.003 0.000 0.220 222 L C 2.298 179.358 176.870 0.316 0.000 1.127 222 L CA 1.007 55.964 54.840 0.195 0.000 0.786 222 L CB -0.890 41.148 42.059 -0.035 0.000 0.914 222 L HN 0.234 nan 8.230 nan 0.000 0.443 223 T N -1.004 113.635 114.554 0.141 0.000 2.737 223 T HA -0.189 4.163 4.350 0.003 0.000 0.265 223 T C 1.688 176.631 174.700 0.405 0.000 1.038 223 T CA 1.213 63.459 62.100 0.243 0.000 1.144 223 T CB -0.449 68.567 68.868 0.246 0.000 0.866 223 T HN 0.403 nan 8.240 nan 0.000 0.434 224 Y N 0.311 120.673 120.300 0.103 0.000 2.538 224 Y HA -0.144 4.408 4.550 0.003 0.000 0.287 224 Y C 1.903 177.710 175.900 -0.155 0.000 1.157 224 Y CA -0.051 58.004 58.100 -0.075 0.000 1.338 224 Y CB -0.896 37.449 38.460 -0.192 0.000 0.970 224 Y HN 0.215 nan 8.280 nan 0.000 0.564 225 F N -0.109 119.928 119.950 0.145 0.000 2.335 225 F HA -0.157 4.372 4.527 0.002 0.000 0.296 225 F C 2.613 178.451 175.800 0.064 0.000 1.091 225 F CA 0.752 58.801 58.000 0.082 0.000 1.399 225 F CB -0.981 38.045 39.000 0.044 0.000 1.067 225 F HN -0.012 nan 8.300 nan 0.000 0.520 226 S N 0.346 116.211 115.700 0.274 0.000 2.389 226 S HA -0.326 4.145 4.470 0.003 0.000 0.231 226 S C 1.059 175.722 174.600 0.106 0.000 1.052 226 S CA 1.577 59.871 58.200 0.158 0.000 1.053 226 S CB -1.219 62.060 63.200 0.132 0.000 0.886 226 S HN 0.424 nan 8.310 nan 0.000 0.456 227 N N 3.323 122.076 118.700 0.088 0.000 2.469 227 N HA 0.487 5.229 4.740 0.003 0.000 0.239 227 N C -2.933 172.597 175.510 0.034 0.000 1.053 227 N CA -1.816 51.260 53.050 0.044 0.000 0.937 227 N CB 0.892 39.388 38.487 0.015 0.000 1.163 227 N HN 0.198 nan 8.380 nan 0.000 0.509 228 P HA 0.418 nan 4.420 nan 0.000 0.280 228 P C -1.356 175.953 177.300 0.014 0.000 1.272 228 P CA -0.527 62.591 63.100 0.031 0.000 0.819 228 P CB 1.023 32.748 31.700 0.042 0.000 1.122 229 Q N -0.229 119.577 119.800 0.010 0.000 2.378 229 Q HA 0.615 4.957 4.340 0.003 0.000 0.262 229 Q C -1.535 174.468 176.000 0.005 0.000 0.978 229 Q CA -0.652 55.153 55.803 0.004 0.000 0.918 229 Q CB 2.020 30.755 28.738 -0.005 0.000 1.415 229 Q HN 0.492 nan 8.270 nan 0.000 0.409 230 A N 1.389 124.212 122.820 0.005 0.000 2.331 230 A HA 0.827 5.149 4.320 0.003 0.000 0.283 230 A C -0.112 177.474 177.584 0.003 0.000 1.142 230 A CA 0.117 52.158 52.037 0.006 0.000 0.812 230 A CB 0.569 19.573 19.000 0.007 0.000 1.074 230 A HN 0.752 nan 8.150 nan 0.000 0.497 231 A N 0.000 122.822 122.820 0.004 0.000 2.254 231 A HA 0.000 4.322 4.320 0.003 0.000 0.244 231 A CA 0.000 52.038 52.037 0.002 0.000 0.836 231 A CB 0.000 19.002 19.000 0.003 0.000 0.831 231 A HN 0.000 nan 8.150 nan 0.000 0.486