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 1wko_1_B DATA FIRST_RESID 7 DATA SEQUENCE RVIEPLIMGR VVGDVLDFFT PTTKMNVSYN KKQVSNGHEL FPSSVSSKPR DATA SEQUENCE VEIHGGDLRS FFTLVMIDPD VPGPSDPFLK EHLHWIVTNI PGTTDATFGK DATA SEQUENCE EVVSYELPRP SIGIHRFVFV LFRQKQRRVI FPNIPSRDHF NTRKFAVEYD DATA SEQUENCE LGLPVAAVFF NAQRE 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.299 176.300 -0.002 0.000 0.893 7 R CA 0.000 56.107 56.100 0.012 0.000 0.921 7 R CB 0.000 30.319 30.300 0.032 0.000 0.687 8 V N 1.891 121.792 119.914 -0.021 0.000 2.688 8 V HA -0.060 4.061 4.120 0.001 0.000 0.256 8 V C 1.752 177.819 176.094 -0.046 0.000 1.084 8 V CA 2.752 65.038 62.300 -0.024 0.000 1.103 8 V CB -0.408 31.401 31.823 -0.025 0.000 0.688 8 V HN 0.863 nan 8.190 nan 0.000 0.480 9 I N -0.002 120.504 120.570 -0.106 0.000 3.111 9 I HA -0.011 4.159 4.170 0.001 0.000 0.272 9 I C 2.082 178.179 176.117 -0.033 0.000 1.268 9 I CA 1.218 62.420 61.300 -0.164 0.000 1.467 9 I CB -0.162 37.612 38.000 -0.376 0.000 1.087 9 I HN 0.383 nan 8.210 nan 0.000 0.467 10 E N 1.557 121.763 120.200 0.011 0.000 2.070 10 E HA -0.207 4.144 4.350 0.001 0.000 0.197 10 E C -0.559 176.086 176.600 0.074 0.000 1.004 10 E CA 2.067 58.495 56.400 0.045 0.000 0.805 10 E CB -1.357 28.368 29.700 0.041 0.000 0.744 10 E HN 0.332 nan 8.360 nan 0.000 0.451 11 P HA -0.111 nan 4.420 nan 0.000 0.218 11 P C 1.142 178.598 177.300 0.261 0.000 1.149 11 P CA 1.089 64.289 63.100 0.167 0.000 0.817 11 P CB -0.022 31.773 31.700 0.157 0.000 0.785 12 L N -1.788 119.551 121.223 0.194 0.000 2.156 12 L HA -0.075 4.266 4.340 0.001 0.000 0.208 12 L C 2.299 179.202 176.870 0.055 0.000 1.095 12 L CA 1.054 55.984 54.840 0.149 0.000 0.770 12 L CB -0.578 41.553 42.059 0.120 0.000 0.914 12 L HN -0.048 nan 8.230 nan 0.000 0.439 13 I N -0.745 119.863 120.570 0.064 0.000 2.277 13 I HA -0.282 3.889 4.170 0.001 0.000 0.243 13 I C 2.610 178.752 176.117 0.042 0.000 1.094 13 I CA 1.227 62.561 61.300 0.056 0.000 1.393 13 I CB -0.111 37.935 38.000 0.077 0.000 1.078 13 I HN 0.250 nan 8.210 nan 0.000 0.417 14 M N 0.556 120.193 119.600 0.062 0.000 2.159 14 M HA -0.138 4.343 4.480 0.001 0.000 0.263 14 M C 1.890 178.224 176.300 0.056 0.000 1.063 14 M CA 1.947 57.282 55.300 0.059 0.000 1.110 14 M CB -0.341 32.303 32.600 0.072 0.000 1.374 14 M HN 0.301 nan 8.290 nan 0.000 0.411 15 G N -0.328 108.514 108.800 0.070 0.000 2.920 15 G HA2 -0.066 3.895 3.960 0.001 0.000 0.208 15 G HA3 -0.066 3.895 3.960 0.001 0.000 0.208 15 G C 0.357 175.146 174.900 -0.185 0.000 1.159 15 G CA -0.150 44.937 45.100 -0.022 0.000 0.784 15 G HN 0.553 nan 8.290 nan 0.000 0.535 16 R N -1.262 119.176 120.500 -0.103 0.000 3.953 16 R HA -0.184 4.157 4.340 0.001 0.000 0.340 16 R C 1.351 177.565 176.300 -0.143 0.000 1.195 16 R CA 0.919 56.963 56.100 -0.093 0.000 0.929 16 R CB -2.762 27.493 30.300 -0.075 0.000 1.402 16 R HN 0.384 nan 8.270 nan 0.000 0.540 17 V N 0.340 120.115 119.914 -0.231 0.000 2.307 17 V HA -0.099 4.022 4.120 0.001 0.000 0.245 17 V C 1.551 177.619 176.094 -0.043 0.000 1.045 17 V CA 1.736 63.903 62.300 -0.222 0.000 1.024 17 V CB -0.005 31.602 31.823 -0.360 0.000 0.651 17 V HN 0.180 nan 8.190 nan 0.000 0.449 18 V N 0.858 120.781 119.914 0.015 0.000 2.439 18 V HA 0.579 4.699 4.120 0.001 0.000 0.271 18 V C 1.022 177.154 176.094 0.063 0.000 1.040 18 V CA 1.221 63.577 62.300 0.094 0.000 1.002 18 V CB -0.114 31.784 31.823 0.125 0.000 1.000 18 V HN 0.674 nan 8.190 nan 0.000 0.477 19 G N 4.645 113.486 108.800 0.068 0.000 2.698 19 G HA2 -0.195 3.766 3.960 0.001 0.000 0.200 19 G HA3 -0.195 3.766 3.960 0.001 0.000 0.200 19 G C 0.586 175.498 174.900 0.021 0.000 2.083 19 G CA 0.237 45.362 45.100 0.041 0.000 1.629 19 G HN 0.554 nan 8.290 nan 0.000 0.565 20 D N 0.555 120.949 120.400 -0.011 0.000 2.144 20 D HA 0.122 4.763 4.640 0.001 0.000 0.200 20 D C 2.512 178.807 176.300 -0.009 0.000 0.978 20 D CA 1.876 55.862 54.000 -0.024 0.000 0.833 20 D CB 0.120 40.881 40.800 -0.064 0.000 0.961 20 D HN 0.377 nan 8.370 nan 0.000 0.470 21 V N -0.688 119.225 119.914 -0.001 0.000 3.090 21 V HA 0.203 4.324 4.120 0.001 0.000 0.237 21 V C 0.736 176.873 176.094 0.071 0.000 1.209 21 V CA 0.265 62.580 62.300 0.025 0.000 1.209 21 V CB 0.772 32.594 31.823 -0.001 0.000 0.971 21 V HN -0.022 nan 8.190 nan 0.000 0.477 22 L N -0.100 121.175 121.223 0.086 0.000 2.354 22 L HA 0.593 4.934 4.340 0.001 0.000 0.264 22 L C -1.000 175.970 176.870 0.167 0.000 1.008 22 L CA -0.854 54.066 54.840 0.132 0.000 0.819 22 L CB 1.916 44.065 42.059 0.150 0.000 1.339 22 L HN 0.051 nan 8.230 nan 0.000 0.420 23 D N 0.457 120.971 120.400 0.189 0.000 2.358 23 D HA 0.145 4.785 4.640 0.001 0.000 0.244 23 D C -0.389 176.111 176.300 0.334 0.000 1.163 23 D CA -0.112 54.024 54.000 0.227 0.000 0.945 23 D CB 1.063 41.982 40.800 0.200 0.000 1.152 23 D HN 0.186 nan 8.370 nan 0.000 0.451 24 F N 1.869 121.916 119.950 0.161 0.000 2.602 24 F HA 0.220 4.748 4.527 0.001 0.000 0.367 24 F C -0.306 175.635 175.800 0.234 0.000 1.126 24 F CA 0.078 58.154 58.000 0.127 0.000 1.321 24 F CB -0.019 39.007 39.000 0.043 0.000 1.094 24 F HN 0.231 nan 8.300 nan 0.000 0.594 25 F N 1.562 121.084 119.950 -0.714 0.000 2.686 25 F HA 0.569 5.097 4.527 0.001 0.000 0.311 25 F C -1.306 174.110 175.800 -0.640 0.000 1.128 25 F CA -1.181 56.542 58.000 -0.462 0.000 0.946 25 F CB 0.952 39.838 39.000 -0.191 0.000 1.336 25 F HN 0.183 nan 8.300 nan 0.000 0.457 26 T N 2.830 117.268 114.554 -0.193 0.000 2.770 26 T HA 0.446 4.797 4.350 0.001 0.000 0.297 26 T C -2.716 172.011 174.700 0.045 0.000 0.997 26 T CA -1.160 60.826 62.100 -0.190 0.000 0.949 26 T CB 0.868 69.718 68.868 -0.030 0.000 0.941 26 T HN 0.314 nan 8.240 nan 0.000 0.457 27 P HA 0.124 nan 4.420 nan 0.000 0.264 27 P C 0.745 178.114 177.300 0.115 0.000 1.193 27 P CA 0.029 63.236 63.100 0.177 0.000 0.763 27 P CB 0.533 32.270 31.700 0.062 0.000 0.810 28 T N -2.003 112.631 114.554 0.133 0.000 3.041 28 T HA 0.154 4.504 4.350 0.001 0.000 0.276 28 T C 0.382 175.130 174.700 0.080 0.000 0.948 28 T CA 0.010 62.166 62.100 0.094 0.000 0.885 28 T CB -0.096 68.834 68.868 0.104 0.000 1.175 28 T HN 0.253 nan 8.240 nan 0.000 0.529 29 T N 2.361 116.955 114.554 0.066 0.000 2.841 29 T HA 0.504 4.855 4.350 0.001 0.000 0.283 29 T C -0.798 173.898 174.700 -0.007 0.000 1.000 29 T CA -0.716 61.382 62.100 -0.004 0.000 0.977 29 T CB 2.210 71.022 68.868 -0.094 0.000 0.979 29 T HN 0.114 nan 8.240 nan 0.000 0.446 30 K N 2.609 123.011 120.400 0.004 0.000 2.205 30 K HA 0.539 4.860 4.320 0.001 0.000 0.279 30 K C -0.489 176.125 176.600 0.023 0.000 1.027 30 K CA -0.396 55.918 56.287 0.045 0.000 0.932 30 K CB 1.285 33.835 32.500 0.083 0.000 1.032 30 K HN 0.495 nan 8.250 nan 0.000 0.466 31 M N 2.974 122.582 119.600 0.014 0.000 2.326 31 M HA 0.293 4.774 4.480 0.001 0.000 0.306 31 M C -1.668 174.627 176.300 -0.008 0.000 1.054 31 M CA -0.500 54.773 55.300 -0.046 0.000 0.922 31 M CB 1.397 33.960 32.600 -0.061 0.000 1.632 31 M HN 0.481 nan 8.290 nan 0.000 0.436 32 N N 3.395 122.076 118.700 -0.032 0.000 2.442 32 N HA 0.494 5.235 4.740 0.001 0.000 0.274 32 N C -1.640 173.805 175.510 -0.109 0.000 1.002 32 N CA -0.602 52.433 53.050 -0.025 0.000 0.910 32 N CB 2.361 40.886 38.487 0.064 0.000 1.244 32 N HN 0.320 nan 8.380 nan 0.000 0.492 33 V N 1.866 121.686 119.914 -0.157 0.000 2.370 33 V HA 0.627 4.748 4.120 0.001 0.000 0.283 33 V C -0.256 175.699 176.094 -0.232 0.000 1.023 33 V CA -0.518 61.606 62.300 -0.293 0.000 0.857 33 V CB 0.907 32.403 31.823 -0.544 0.000 0.985 33 V HN 0.806 nan 8.190 nan 0.000 0.443 34 S N 4.202 119.736 115.700 -0.276 0.000 2.541 34 S HA 0.760 5.230 4.470 0.001 0.000 0.280 34 S C -1.432 172.987 174.600 -0.301 0.000 1.112 34 S CA -0.786 57.303 58.200 -0.184 0.000 0.925 34 S CB 1.437 64.573 63.200 -0.107 0.000 1.067 34 S HN 0.417 nan 8.310 nan 0.000 0.479 35 Y N 1.883 122.108 120.300 -0.125 0.000 2.334 35 Y HA 0.445 4.996 4.550 0.001 0.000 0.336 35 Y C 0.525 176.360 175.900 -0.108 0.000 0.960 35 Y CA -0.616 57.406 58.100 -0.130 0.000 1.164 35 Y CB 1.051 39.418 38.460 -0.154 0.000 1.155 35 Y HN 0.853 nan 8.280 nan 0.000 0.478 36 N N 4.159 122.876 118.700 0.029 0.000 2.725 36 N HA -0.278 4.463 4.740 0.001 0.000 0.251 36 N C -0.078 175.426 175.510 -0.009 0.000 1.031 36 N CA 1.304 54.356 53.050 0.002 0.000 0.720 36 N CB -0.662 37.832 38.487 0.012 0.000 0.930 36 N HN 0.898 nan 8.380 nan 0.000 0.543 37 K N -2.409 117.975 120.400 -0.026 0.000 3.391 37 K HA -0.203 4.118 4.320 0.001 0.000 0.307 37 K C -0.578 176.006 176.600 -0.026 0.000 1.304 37 K CA 1.093 57.362 56.287 -0.029 0.000 0.904 37 K CB -0.690 31.795 32.500 -0.025 0.000 1.293 37 K HN 0.433 nan 8.250 nan 0.000 0.470 38 K N 1.513 121.902 120.400 -0.017 0.000 2.425 38 K HA 0.231 4.552 4.320 0.001 0.000 0.259 38 K C -0.148 176.440 176.600 -0.021 0.000 0.978 38 K CA -0.419 55.855 56.287 -0.022 0.000 0.883 38 K CB 1.641 34.129 32.500 -0.020 0.000 1.110 38 K HN 0.065 nan 8.250 nan 0.000 0.436 39 Q N 2.222 121.999 119.800 -0.039 0.000 2.313 39 Q HA 0.099 4.439 4.340 0.001 0.000 0.266 39 Q C -0.319 175.663 176.000 -0.031 0.000 0.989 39 Q CA -0.148 55.631 55.803 -0.040 0.000 0.890 39 Q CB 1.158 29.870 28.738 -0.043 0.000 1.200 39 Q HN 0.335 nan 8.270 nan 0.000 0.396 40 V N 3.149 123.063 119.914 0.000 0.000 2.521 40 V HA 0.020 4.140 4.120 0.001 0.000 0.286 40 V C 0.359 176.472 176.094 0.032 0.000 1.034 40 V CA 0.312 62.645 62.300 0.056 0.000 1.045 40 V CB 1.166 33.092 31.823 0.171 0.000 0.974 40 V HN 0.673 nan 8.190 nan 0.000 0.480 41 S N 5.324 121.035 115.700 0.018 0.000 2.478 41 S HA 0.361 4.832 4.470 0.001 0.000 0.312 41 S C -0.025 174.627 174.600 0.087 0.000 1.094 41 S CA -0.976 57.238 58.200 0.024 0.000 1.081 41 S CB 0.570 63.692 63.200 -0.129 0.000 1.007 41 S HN 0.782 nan 8.310 nan 0.000 0.475 42 N N 2.779 121.485 118.700 0.010 0.000 2.223 42 N HA 0.041 4.782 4.740 0.001 0.000 0.271 42 N C 1.373 176.636 175.510 -0.412 0.000 1.315 42 N CA 1.872 54.768 53.050 -0.257 0.000 0.835 42 N CB 0.384 38.837 38.487 -0.055 0.000 1.066 42 N HN 1.135 nan 8.380 nan 0.000 0.486 43 G N 1.362 109.538 108.800 -1.038 0.000 2.184 43 G HA2 -0.257 3.704 3.960 0.001 0.000 0.264 43 G HA3 -0.257 3.704 3.960 0.001 0.000 0.264 43 G C 0.056 174.772 174.900 -0.306 0.000 0.975 43 G CA 0.108 44.843 45.100 -0.608 0.000 0.642 43 G HN 0.760 nan 8.290 nan 0.000 0.536 44 H N 0.901 119.869 119.070 -0.169 0.000 2.562 44 H HA 0.413 4.970 4.556 0.001 0.000 0.352 44 H C 0.586 175.886 175.328 -0.046 0.000 1.125 44 H CA 0.293 56.291 56.048 -0.084 0.000 1.379 44 H CB 1.324 31.037 29.762 -0.083 0.000 1.464 44 H HN 0.578 nan 8.280 nan 0.000 0.563 45 E N 2.561 122.778 120.200 0.028 0.000 2.343 45 E HA 0.379 4.730 4.350 0.001 0.000 0.269 45 E C -1.075 175.403 176.600 -0.204 0.000 1.047 45 E CA -0.478 55.897 56.400 -0.042 0.000 0.874 45 E CB 0.687 30.325 29.700 -0.104 0.000 1.033 45 E HN 0.383 nan 8.360 nan 0.000 0.409 46 L N 3.366 124.445 121.223 -0.239 0.000 2.388 46 L HA 0.447 4.788 4.340 0.001 0.000 0.264 46 L C -0.923 175.686 176.870 -0.435 0.000 0.998 46 L CA -1.183 53.371 54.840 -0.477 0.000 0.817 46 L CB 1.359 42.998 42.059 -0.700 0.000 1.338 46 L HN 0.602 nan 8.230 nan 0.000 0.414 47 F N 1.661 121.509 119.950 -0.169 0.000 2.412 47 F HA 0.266 4.794 4.527 0.001 0.000 0.348 47 F C -1.342 174.334 175.800 -0.207 0.000 1.102 47 F CA -1.815 56.104 58.000 -0.135 0.000 1.196 47 F CB 0.119 39.054 39.000 -0.108 0.000 1.144 47 F HN 0.297 nan 8.300 nan 0.000 0.541 48 P HA -0.232 nan 4.420 nan 0.000 0.217 48 P C 1.532 178.773 177.300 -0.098 0.000 1.151 48 P CA 2.177 65.222 63.100 -0.092 0.000 0.849 48 P CB -0.014 31.657 31.700 -0.047 0.000 0.787 49 S N -1.374 114.300 115.700 -0.043 0.000 2.515 49 S HA -0.067 4.404 4.470 0.001 0.000 0.231 49 S C 1.789 176.343 174.600 -0.077 0.000 0.987 49 S CA 1.132 59.300 58.200 -0.053 0.000 0.936 49 S CB -1.155 62.017 63.200 -0.047 0.000 0.766 49 S HN 0.256 nan 8.310 nan 0.000 0.528 50 S N 0.523 116.151 115.700 -0.120 0.000 2.540 50 S HA 0.214 4.685 4.470 0.001 0.000 0.218 50 S C 0.982 175.355 174.600 -0.378 0.000 0.977 50 S CA 0.122 58.222 58.200 -0.167 0.000 0.918 50 S CB 0.225 63.359 63.200 -0.110 0.000 0.806 50 S HN 0.868 nan 8.310 nan 0.000 0.496 51 V N -0.167 119.486 119.914 -0.436 0.000 3.159 51 V HA 0.422 4.543 4.120 0.001 0.000 0.333 51 V C 1.608 177.662 176.094 -0.066 0.000 1.424 51 V CA 0.291 62.197 62.300 -0.656 0.000 1.125 51 V CB -0.622 30.606 31.823 -0.991 0.000 1.075 51 V HN 0.458 nan 8.190 nan 0.000 0.482 52 S N -0.121 115.564 115.700 -0.025 0.000 2.474 52 S HA 0.072 4.543 4.470 0.001 0.000 0.235 52 S C 0.940 175.647 174.600 0.179 0.000 0.997 52 S CA 0.912 59.160 58.200 0.080 0.000 0.949 52 S CB -0.258 62.951 63.200 0.015 0.000 0.766 52 S HN 0.579 nan 8.310 nan 0.000 0.517 53 S N 1.510 117.265 115.700 0.091 0.000 2.532 53 S HA 0.469 4.940 4.470 0.001 0.000 0.301 53 S C -0.514 173.805 174.600 -0.469 0.000 1.083 53 S CA -1.117 57.030 58.200 -0.089 0.000 1.025 53 S CB 1.514 64.665 63.200 -0.080 0.000 1.056 53 S HN 0.647 nan 8.310 nan 0.000 0.494 54 K N 2.161 121.969 120.400 -0.987 0.000 2.527 54 K HA 0.168 4.489 4.320 0.001 0.000 0.278 54 K C -2.581 173.502 176.600 -0.860 0.000 0.981 54 K CA -0.642 54.681 56.287 -1.606 0.000 1.009 54 K CB -0.369 31.343 32.500 -1.313 0.000 0.895 54 K HN 0.188 nan 8.250 nan 0.000 0.493 55 P HA 0.141 nan 4.420 nan 0.000 0.280 55 P C -1.213 175.863 177.300 -0.374 0.000 1.272 55 P CA -0.731 61.845 63.100 -0.874 0.000 0.819 55 P CB 0.843 31.727 31.700 -1.360 0.000 1.122 56 R N 0.436 120.754 120.500 -0.303 0.000 2.340 56 R HA 0.418 4.759 4.340 0.001 0.000 0.300 56 R C -1.190 175.025 176.300 -0.142 0.000 1.069 56 R CA -0.334 55.678 56.100 -0.147 0.000 0.984 56 R CB 0.183 30.407 30.300 -0.125 0.000 1.003 56 R HN 0.215 nan 8.270 nan 0.000 0.459 57 V N 4.949 124.825 119.914 -0.064 0.000 2.380 57 V HA 0.237 4.358 4.120 0.001 0.000 0.286 57 V C -0.549 175.472 176.094 -0.123 0.000 1.015 57 V CA -0.706 61.531 62.300 -0.105 0.000 0.834 57 V CB 1.283 33.061 31.823 -0.074 0.000 1.009 57 V HN 0.863 nan 8.190 nan 0.000 0.428 58 E N 4.964 125.067 120.200 -0.162 0.000 2.249 58 E HA 0.606 4.956 4.350 0.001 0.000 0.280 58 E C -0.572 175.758 176.600 -0.451 0.000 1.016 58 E CA -0.522 55.716 56.400 -0.271 0.000 0.830 58 E CB 2.383 31.948 29.700 -0.224 0.000 1.081 58 E HN 0.765 nan 8.360 nan 0.000 0.395 59 I N -0.259 119.983 120.570 -0.547 0.000 2.433 59 I HA 0.498 4.669 4.170 0.001 0.000 0.292 59 I C -0.904 174.817 176.117 -0.661 0.000 1.001 59 I CA -0.873 60.086 61.300 -0.568 0.000 1.119 59 I CB 1.303 38.991 38.000 -0.519 0.000 1.289 59 I HN 0.453 nan 8.210 nan 0.000 0.438 60 H N 3.447 122.400 119.070 -0.195 0.000 2.572 60 H HA 0.863 5.420 4.556 0.001 0.000 0.359 60 H C -0.018 175.229 175.328 -0.135 0.000 1.134 60 H CA -0.349 55.616 56.048 -0.138 0.000 1.187 60 H CB 2.158 31.865 29.762 -0.092 0.000 1.597 60 H HN 1.186 nan 8.280 nan 0.000 0.524 61 G N 0.682 109.501 108.800 0.031 0.000 3.069 61 G HA2 0.418 4.379 3.960 0.001 0.000 0.686 61 G HA3 0.418 4.379 3.960 0.001 0.000 0.686 61 G C 0.191 175.107 174.900 0.027 0.000 1.161 61 G CA -0.361 44.751 45.100 0.020 0.000 0.804 61 G HN 1.331 nan 8.290 nan 0.000 0.608 62 G N 1.873 110.698 108.800 0.041 0.000 2.499 62 G HA2 0.453 4.414 3.960 0.001 0.000 0.232 62 G HA3 0.453 4.414 3.960 0.001 0.000 0.232 62 G C -0.104 174.807 174.900 0.018 0.000 1.251 62 G CA 1.015 46.146 45.100 0.052 0.000 0.917 62 G HN 2.753 nan 8.290 nan 0.000 0.580 63 D N -1.766 118.637 120.400 0.006 0.000 2.798 63 D HA 0.571 5.212 4.640 0.001 0.000 0.308 63 D C 1.171 177.415 176.300 -0.093 0.000 1.187 63 D CA -0.558 53.419 54.000 -0.039 0.000 1.033 63 D CB 0.141 40.919 40.800 -0.037 0.000 1.445 63 D HN 0.574 nan 8.370 nan 0.000 0.550 64 L N -1.161 119.987 121.223 -0.125 0.000 2.610 64 L HA 0.159 4.500 4.340 0.001 0.000 0.232 64 L C 1.447 178.126 176.870 -0.319 0.000 1.149 64 L CA 0.385 55.102 54.840 -0.204 0.000 0.872 64 L CB -0.189 41.788 42.059 -0.137 0.000 0.992 64 L HN 0.114 nan 8.230 nan 0.000 0.447 65 R N -0.990 119.370 120.500 -0.233 0.000 2.317 65 R HA 0.164 4.505 4.340 0.001 0.000 0.208 65 R C 0.097 176.225 176.300 -0.287 0.000 0.914 65 R CA 0.032 56.021 56.100 -0.185 0.000 1.060 65 R CB 0.261 30.537 30.300 -0.039 0.000 1.015 65 R HN 0.032 nan 8.270 nan 0.000 0.498 66 S N -0.300 115.119 115.700 -0.469 0.000 2.537 66 S HA 0.617 5.088 4.470 0.001 0.000 0.301 66 S C -0.915 173.210 174.600 -0.792 0.000 1.092 66 S CA -0.534 57.406 58.200 -0.433 0.000 1.048 66 S CB 1.364 64.420 63.200 -0.239 0.000 1.053 66 S HN 0.006 nan 8.310 nan 0.000 0.501 67 F N 1.341 121.111 119.950 -0.300 0.000 2.551 67 F HA 0.676 5.203 4.527 0.001 0.000 0.316 67 F C -0.694 174.876 175.800 -0.383 0.000 1.089 67 F CA -0.778 57.129 58.000 -0.155 0.000 0.915 67 F CB 1.307 40.253 39.000 -0.089 0.000 1.186 67 F HN 0.423 nan 8.300 nan 0.000 0.456 68 F N 0.004 120.043 119.950 0.147 0.000 2.577 68 F HA 0.633 5.160 4.527 0.001 0.000 0.318 68 F C -0.005 175.852 175.800 0.096 0.000 1.065 68 F CA -0.859 57.199 58.000 0.098 0.000 0.929 68 F CB 2.396 41.416 39.000 0.034 0.000 1.237 68 F HN 0.198 nan 8.300 nan 0.000 0.468 69 T N 3.230 117.970 114.554 0.310 0.000 2.823 69 T HA 0.583 4.934 4.350 0.001 0.000 0.279 69 T C -1.455 173.402 174.700 0.261 0.000 0.998 69 T CA -0.433 61.806 62.100 0.232 0.000 0.994 69 T CB 1.339 70.343 68.868 0.228 0.000 0.960 69 T HN 0.416 nan 8.240 nan 0.000 0.448 70 L N 4.990 126.270 121.223 0.096 0.000 2.322 70 L HA 0.811 5.151 4.340 0.001 0.000 0.281 70 L C -1.228 175.641 176.870 -0.001 0.000 1.014 70 L CA -0.436 54.419 54.840 0.025 0.000 0.815 70 L CB 1.348 43.306 42.059 -0.168 0.000 1.247 70 L HN 0.426 nan 8.230 nan 0.000 0.421 71 V N 5.920 125.898 119.914 0.106 0.000 2.656 71 V HA 0.554 4.675 4.120 0.001 0.000 0.307 71 V C -0.283 175.856 176.094 0.076 0.000 1.051 71 V CA -0.547 61.783 62.300 0.050 0.000 0.893 71 V CB 1.819 33.722 31.823 0.134 0.000 0.999 71 V HN 0.881 nan 8.190 nan 0.000 0.426 72 M N 6.917 126.543 119.600 0.044 0.000 2.253 72 M HA 0.675 5.155 4.480 0.001 0.000 0.314 72 M C -1.659 174.618 176.300 -0.039 0.000 1.019 72 M CA -0.534 54.742 55.300 -0.040 0.000 0.932 72 M CB 1.402 34.033 32.600 0.052 0.000 1.606 72 M HN 0.763 nan 8.290 nan 0.000 0.430 73 I N 1.233 121.765 120.570 -0.063 0.000 3.074 73 I HA 0.648 4.819 4.170 0.001 0.000 0.310 73 I C -1.835 174.270 176.117 -0.020 0.000 1.153 73 I CA -0.662 60.650 61.300 0.020 0.000 0.993 73 I CB 2.076 40.101 38.000 0.041 0.000 1.237 73 I HN 0.608 nan 8.210 nan 0.000 0.443 74 D N 5.428 125.852 120.400 0.041 0.000 2.462 74 D HA 0.444 5.085 4.640 0.001 0.000 0.245 74 D C -2.202 174.015 176.300 -0.138 0.000 1.122 74 D CA -2.062 51.825 54.000 -0.189 0.000 0.864 74 D CB 2.362 43.101 40.800 -0.101 0.000 1.098 74 D HN 0.376 nan 8.370 nan 0.000 0.541 75 P HA 0.183 nan 4.420 nan 0.000 0.257 75 P C -0.371 176.792 177.300 -0.227 0.000 1.281 75 P CA 0.072 63.081 63.100 -0.152 0.000 0.826 75 P CB 0.588 32.209 31.700 -0.133 0.000 1.237 76 D N 0.473 120.652 120.400 -0.369 0.000 2.772 76 D HA 0.115 4.755 4.640 0.001 0.000 0.272 76 D C 0.329 176.188 176.300 -0.735 0.000 1.314 76 D CA -0.077 53.602 54.000 -0.535 0.000 0.835 76 D CB 1.231 41.650 40.800 -0.635 0.000 1.080 76 D HN 0.091 nan 8.370 nan 0.000 0.482 77 V N -1.031 118.620 119.914 -0.439 0.000 2.472 77 V HA 0.435 4.555 4.120 0.001 0.000 0.290 77 V C -1.807 174.013 176.094 -0.457 0.000 1.037 77 V CA -1.711 60.382 62.300 -0.345 0.000 0.908 77 V CB 2.036 33.746 31.823 -0.188 0.000 0.985 77 V HN -0.218 nan 8.190 nan 0.000 0.454 78 P HA 0.211 nan 4.420 nan 0.000 0.227 78 P C 0.642 177.871 177.300 -0.118 0.000 1.161 78 P CA 1.026 63.963 63.100 -0.271 0.000 0.788 78 P CB 0.485 32.009 31.700 -0.295 0.000 0.822 79 G N 0.137 108.806 108.800 -0.217 0.000 2.612 79 G HA2 0.448 4.409 3.960 0.001 0.000 0.298 79 G HA3 0.448 4.409 3.960 0.001 0.000 0.298 79 G C -2.467 172.295 174.900 -0.229 0.000 1.336 79 G CA -1.431 43.587 45.100 -0.136 0.000 0.953 79 G HN -0.301 nan 8.290 nan 0.000 0.482 80 P HA -0.081 nan 4.420 nan 0.000 0.223 80 P C 1.776 179.017 177.300 -0.099 0.000 1.151 80 P CA 1.419 64.405 63.100 -0.189 0.000 0.787 80 P CB 0.337 31.952 31.700 -0.142 0.000 0.788 81 S N -1.744 113.924 115.700 -0.053 0.000 2.522 81 S HA -0.022 4.448 4.470 0.001 0.000 0.227 81 S C 0.649 175.252 174.600 0.005 0.000 0.986 81 S CA 0.452 58.642 58.200 -0.016 0.000 0.929 81 S CB -0.621 62.582 63.200 0.005 0.000 0.769 81 S HN -0.018 nan 8.310 nan 0.000 0.529 82 D N 1.203 121.602 120.400 -0.002 0.000 2.934 82 D HA 0.262 4.903 4.640 0.001 0.000 0.249 82 D C -3.060 173.241 176.300 0.002 0.000 1.293 82 D CA -1.391 52.650 54.000 0.068 0.000 0.812 82 D CB 1.421 42.320 40.800 0.165 0.000 1.439 82 D HN 0.073 nan 8.370 nan 0.000 0.555 83 P HA 0.141 nan 4.420 nan 0.000 0.220 83 P C 0.804 178.029 177.300 -0.125 0.000 1.806 83 P CA -0.510 62.476 63.100 -0.190 0.000 0.976 83 P CB -1.138 30.462 31.700 -0.166 0.000 1.952 84 F N -1.368 118.576 119.950 -0.011 0.000 2.699 84 F HA 0.111 4.639 4.527 0.001 0.000 0.298 84 F C 1.092 176.918 175.800 0.042 0.000 1.154 84 F CA 0.306 58.324 58.000 0.031 0.000 1.457 84 F CB -0.946 38.082 39.000 0.047 0.000 1.106 84 F HN -0.099 nan 8.300 nan 0.000 0.585 85 L N 1.129 122.206 121.223 -0.244 0.000 2.640 85 L HA 0.154 4.495 4.340 0.001 0.000 0.230 85 L C 1.038 177.745 176.870 -0.270 0.000 1.123 85 L CA -0.376 54.278 54.840 -0.309 0.000 0.900 85 L CB -0.375 41.474 42.059 -0.351 0.000 1.146 85 L HN 0.115 nan 8.230 nan 0.000 0.484 86 K N 1.051 121.379 120.400 -0.120 0.000 2.414 86 K HA 0.144 4.464 4.320 0.001 0.000 0.272 86 K C -0.456 176.158 176.600 0.023 0.000 0.993 86 K CA -0.195 56.058 56.287 -0.057 0.000 0.964 86 K CB 0.832 33.299 32.500 -0.056 0.000 0.925 86 K HN 0.033 nan 8.250 nan 0.000 0.487 87 E N 0.899 121.143 120.200 0.073 0.000 2.283 87 E HA 0.077 4.428 4.350 0.001 0.000 0.271 87 E C -1.065 175.586 176.600 0.085 0.000 1.031 87 E CA -0.787 55.660 56.400 0.077 0.000 0.868 87 E CB 0.877 30.672 29.700 0.158 0.000 1.094 87 E HN 0.542 nan 8.360 nan 0.000 0.401 88 H N 1.453 120.500 119.070 -0.038 0.000 2.604 88 H HA 0.237 4.793 4.556 0.001 0.000 0.306 88 H C -1.097 174.152 175.328 -0.130 0.000 1.075 88 H CA -0.722 55.270 56.048 -0.092 0.000 1.357 88 H CB 0.450 30.149 29.762 -0.103 0.000 1.426 88 H HN 0.213 nan 8.280 nan 0.000 0.470 89 L N 6.085 126.943 121.223 -0.608 0.000 2.319 89 L HA 0.139 4.480 4.340 0.001 0.000 0.280 89 L C 0.184 176.725 176.870 -0.548 0.000 1.099 89 L CA 0.418 54.893 54.840 -0.608 0.000 0.828 89 L CB 0.437 41.981 42.059 -0.857 0.000 1.150 89 L HN 0.832 nan 8.230 nan 0.000 0.442 90 H N 3.856 122.797 119.070 -0.216 0.000 2.557 90 H HA 0.114 4.671 4.556 0.001 0.000 0.281 90 H C -0.855 174.470 175.328 -0.005 0.000 0.990 90 H CA 0.366 56.339 56.048 -0.124 0.000 1.278 90 H CB 0.772 30.459 29.762 -0.124 0.000 1.451 90 H HN 0.590 nan 8.280 nan 0.000 0.516 91 W N 0.872 122.114 121.300 -0.097 0.000 3.645 91 W HA 0.448 5.108 4.660 0.001 0.000 0.285 91 W C -2.148 174.325 176.519 -0.077 0.000 1.266 91 W CA -1.203 56.140 57.345 -0.003 0.000 1.212 91 W CB 0.614 30.194 29.460 0.201 0.000 1.306 91 W HN -0.219 nan 8.180 nan 0.000 0.552 92 I N 5.641 126.196 120.570 -0.025 0.000 2.534 92 I HA 0.463 4.634 4.170 0.001 0.000 0.288 92 I C -0.846 175.113 176.117 -0.263 0.000 1.077 92 I CA -1.228 59.950 61.300 -0.203 0.000 1.051 92 I CB 1.863 39.750 38.000 -0.189 0.000 1.234 92 I HN -0.009 nan 8.210 nan 0.000 0.425 93 V N 4.346 124.052 119.914 -0.346 0.000 2.487 93 V HA 0.553 4.674 4.120 0.001 0.000 0.298 93 V C 0.181 176.205 176.094 -0.117 0.000 1.028 93 V CA -0.436 61.705 62.300 -0.265 0.000 0.860 93 V CB 2.101 33.674 31.823 -0.416 0.000 0.991 93 V HN 0.898 nan 8.190 nan 0.000 0.427 94 T N 0.446 114.953 114.554 -0.077 0.000 2.940 94 T HA 0.509 4.860 4.350 0.001 0.000 0.288 94 T C 0.250 174.959 174.700 0.014 0.000 1.045 94 T CA -0.685 61.395 62.100 -0.034 0.000 1.018 94 T CB 1.237 70.039 68.868 -0.110 0.000 1.151 94 T HN 0.525 nan 8.240 nan 0.000 0.529 95 N N -0.102 118.638 118.700 0.067 0.000 2.721 95 N HA -0.129 4.611 4.740 0.001 0.000 0.249 95 N C -0.671 175.032 175.510 0.321 0.000 1.072 95 N CA 0.405 53.553 53.050 0.163 0.000 0.710 95 N CB -1.597 36.881 38.487 -0.015 0.000 0.993 95 N HN 0.751 nan 8.380 nan 0.000 0.547 96 I N 0.915 121.656 120.570 0.285 0.000 2.452 96 I HA 0.122 4.293 4.170 0.001 0.000 0.287 96 I C -1.829 174.458 176.117 0.283 0.000 1.079 96 I CA -1.510 59.943 61.300 0.255 0.000 1.387 96 I CB 0.639 38.737 38.000 0.164 0.000 1.404 96 I HN -0.179 nan 8.210 nan 0.000 0.522 97 P HA 0.064 nan 4.420 nan 0.000 0.271 97 P C 0.248 177.523 177.300 -0.042 0.000 1.216 97 P CA -0.183 62.853 63.100 -0.107 0.000 0.771 97 P CB 0.616 32.243 31.700 -0.120 0.000 0.864 98 G N 1.994 110.796 108.800 0.004 0.000 2.474 98 G HA2 0.259 4.220 3.960 0.001 0.000 0.233 98 G HA3 0.259 4.220 3.960 0.001 0.000 0.233 98 G C 0.676 175.512 174.900 -0.106 0.000 1.278 98 G CA 0.668 45.792 45.100 0.039 0.000 0.861 98 G HN 0.841 nan 8.290 nan 0.000 0.567 99 T N -2.431 112.026 114.554 -0.161 0.000 6.974 99 T HA -0.333 4.018 4.350 0.001 0.000 0.287 99 T C 0.995 175.603 174.700 -0.153 0.000 2.146 99 T CA 2.696 64.715 62.100 -0.135 0.000 3.451 99 T CB -2.613 66.212 68.868 -0.072 0.000 1.630 99 T HN 2.047 nan 8.240 nan 0.000 1.173 100 T N -0.700 113.758 114.554 -0.161 0.000 2.847 100 T HA 0.667 5.018 4.350 0.001 0.000 0.237 100 T C -0.146 174.529 174.700 -0.042 0.000 1.049 100 T CA 0.540 62.580 62.100 -0.101 0.000 1.107 100 T CB 1.303 70.074 68.868 -0.162 0.000 2.638 100 T HN 1.057 nan 8.240 nan 0.000 0.487 101 D N -2.005 118.479 120.400 0.139 0.000 2.639 101 D HA 0.594 5.235 4.640 0.001 0.000 0.271 101 D C 0.859 177.221 176.300 0.103 0.000 1.254 101 D CA -0.373 53.667 54.000 0.066 0.000 0.810 101 D CB 0.853 41.688 40.800 0.059 0.000 1.351 101 D HN 0.573 nan 8.370 nan 0.000 0.427 102 A N -0.174 122.651 122.820 0.010 0.000 2.076 102 A HA -0.097 4.224 4.320 0.001 0.000 0.220 102 A C 1.994 179.580 177.584 0.004 0.000 1.160 102 A CA 2.278 54.305 52.037 -0.017 0.000 0.653 102 A CB -1.395 17.555 19.000 -0.082 0.000 0.801 102 A HN 0.781 nan 8.150 nan 0.000 0.455 103 T N -3.964 110.557 114.554 -0.056 0.000 3.007 103 T HA -0.036 4.314 4.350 0.001 0.000 0.270 103 T C 1.167 175.669 174.700 -0.331 0.000 1.107 103 T CA 1.111 63.088 62.100 -0.205 0.000 1.118 103 T CB -0.549 68.111 68.868 -0.347 0.000 0.889 103 T HN 0.297 nan 8.240 nan 0.000 0.506 104 F N 1.783 121.749 119.950 0.027 0.000 2.776 104 F HA 0.474 5.001 4.527 0.001 0.000 0.300 104 F C 1.844 177.676 175.800 0.054 0.000 1.116 104 F CA -0.795 57.229 58.000 0.039 0.000 1.375 104 F CB -0.307 38.713 39.000 0.034 0.000 1.109 104 F HN 0.316 nan 8.300 nan 0.000 0.585 105 G N -0.171 108.722 108.800 0.156 0.000 2.532 105 G HA2 0.365 4.326 3.960 0.001 0.000 0.291 105 G HA3 0.365 4.326 3.960 0.001 0.000 0.291 105 G C -0.976 173.959 174.900 0.059 0.000 1.349 105 G CA -0.525 44.641 45.100 0.111 0.000 1.038 105 G HN -0.049 nan 8.290 nan 0.000 0.518 106 K N 0.158 120.567 120.400 0.016 0.000 2.263 106 K HA 0.268 4.589 4.320 0.001 0.000 0.272 106 K C -0.219 176.374 176.600 -0.011 0.000 1.033 106 K CA -0.380 55.906 56.287 -0.001 0.000 0.884 106 K CB 1.109 33.563 32.500 -0.076 0.000 1.107 106 K HN 0.460 nan 8.250 nan 0.000 0.460 107 E N 4.100 124.332 120.200 0.054 0.000 2.129 107 E HA 0.056 4.407 4.350 0.001 0.000 0.283 107 E C 0.444 177.103 176.600 0.097 0.000 1.080 107 E CA -0.330 56.124 56.400 0.090 0.000 0.867 107 E CB 0.519 30.342 29.700 0.204 0.000 1.056 107 E HN 0.563 nan 8.360 nan 0.000 0.404 108 V N 2.135 122.073 119.914 0.040 0.000 3.565 108 V HA 0.225 4.346 4.120 0.001 0.000 0.260 108 V C 0.340 176.493 176.094 0.098 0.000 1.231 108 V CA -0.092 62.247 62.300 0.064 0.000 1.100 108 V CB 0.692 32.471 31.823 -0.074 0.000 0.807 108 V HN 0.306 nan 8.190 nan 0.000 0.454 109 V N 2.427 122.396 119.914 0.092 0.000 2.482 109 V HA 0.526 4.647 4.120 0.001 0.000 0.295 109 V C 0.280 176.513 176.094 0.231 0.000 1.026 109 V CA 0.020 62.379 62.300 0.098 0.000 0.856 109 V CB 1.767 33.584 31.823 -0.011 0.000 1.001 109 V HN 0.582 nan 8.190 nan 0.000 0.424 110 S N 4.192 120.010 115.700 0.196 0.000 2.579 110 S HA 0.332 4.803 4.470 0.001 0.000 0.275 110 S C -0.376 174.369 174.600 0.241 0.000 1.345 110 S CA -0.259 58.088 58.200 0.246 0.000 1.031 110 S CB 0.357 63.644 63.200 0.145 0.000 0.892 110 S HN 0.691 nan 8.310 nan 0.000 0.529 111 Y N 1.425 121.710 120.300 -0.024 0.000 2.569 111 Y HA 0.175 4.726 4.550 0.001 0.000 0.332 111 Y C 0.554 176.404 175.900 -0.084 0.000 1.120 111 Y CA 0.171 58.096 58.100 -0.292 0.000 1.416 111 Y CB 0.294 38.282 38.460 -0.786 0.000 1.210 111 Y HN 0.855 nan 8.280 nan 0.000 0.528 112 E N 7.772 127.756 120.200 -0.360 0.000 2.134 112 E HA 0.272 4.622 4.350 0.001 0.000 0.278 112 E C -0.815 175.601 176.600 -0.306 0.000 0.959 112 E CA -0.985 55.290 56.400 -0.208 0.000 0.783 112 E CB 0.599 30.225 29.700 -0.123 0.000 1.095 112 E HN 0.821 nan 8.360 nan 0.000 0.399 113 L N 2.803 123.944 121.223 -0.136 0.000 2.559 113 L HA 0.312 4.653 4.340 0.001 0.000 0.274 113 L C -2.240 174.598 176.870 -0.053 0.000 1.205 113 L CA -1.623 53.170 54.840 -0.077 0.000 0.907 113 L CB -0.368 41.711 42.059 0.034 0.000 1.153 113 L HN 0.358 nan 8.230 nan 0.000 0.490 114 P HA 0.053 nan 4.420 nan 0.000 0.258 114 P C -0.604 176.619 177.300 -0.127 0.000 1.187 114 P CA 0.406 63.309 63.100 -0.328 0.000 0.767 114 P CB 0.298 31.472 31.700 -0.877 0.000 0.770 115 R N 3.882 124.382 120.500 0.001 0.000 2.653 115 R HA 0.228 4.568 4.340 0.001 0.000 0.269 115 R C -2.392 173.883 176.300 -0.041 0.000 1.603 115 R CA -1.355 54.730 56.100 -0.025 0.000 1.671 115 R CB 0.930 31.216 30.300 -0.023 0.000 1.300 115 R HN 0.420 nan 8.270 nan 0.000 0.668 116 P HA 0.023 nan 4.420 nan 0.000 0.268 116 P C 0.670 177.822 177.300 -0.246 0.000 1.204 116 P CA 0.269 63.163 63.100 -0.343 0.000 0.768 116 P CB 1.181 32.574 31.700 -0.513 0.000 0.842 117 S N 2.983 118.575 115.700 -0.181 0.000 2.339 117 S HA 0.067 4.538 4.470 0.001 0.000 0.213 117 S C 0.846 175.438 174.600 -0.013 0.000 1.033 117 S CA 0.302 58.469 58.200 -0.055 0.000 0.950 117 S CB -0.374 62.818 63.200 -0.013 0.000 0.893 117 S HN 0.354 nan 8.310 nan 0.000 0.492 118 I N 2.118 122.735 120.570 0.078 0.000 2.378 118 I HA 0.661 4.832 4.170 0.001 0.000 0.291 118 I C 0.943 177.168 176.117 0.180 0.000 0.992 118 I CA 0.415 61.779 61.300 0.107 0.000 1.154 118 I CB 1.050 39.100 38.000 0.083 0.000 1.315 118 I HN 0.650 nan 8.210 nan 0.000 0.448 119 G N 5.902 114.768 108.800 0.110 0.000 2.601 119 G HA2 -0.233 3.728 3.960 0.001 0.000 0.252 119 G HA3 -0.233 3.728 3.960 0.001 0.000 0.252 119 G C -0.320 174.682 174.900 0.169 0.000 1.294 119 G CA -0.554 44.619 45.100 0.121 0.000 0.912 119 G HN 0.608 nan 8.290 nan 0.000 0.574 120 I N 1.458 122.135 120.570 0.178 0.000 2.336 120 I HA 0.399 4.570 4.170 0.001 0.000 0.292 120 I C 0.514 176.795 176.117 0.272 0.000 0.991 120 I CA -0.480 60.935 61.300 0.193 0.000 1.227 120 I CB 1.215 39.289 38.000 0.124 0.000 1.366 120 I HN 0.445 nan 8.210 nan 0.000 0.466 121 H N 5.572 124.640 119.070 -0.004 0.000 2.529 121 H HA 0.496 5.053 4.556 0.001 0.000 0.348 121 H C -0.532 174.652 175.328 -0.240 0.000 1.152 121 H CA -1.137 54.798 56.048 -0.188 0.000 1.202 121 H CB 1.709 31.241 29.762 -0.382 0.000 1.562 121 H HN 0.416 nan 8.280 nan 0.000 0.515 122 R N 1.855 122.222 120.500 -0.221 0.000 2.308 122 R HA 0.194 4.534 4.340 0.001 0.000 0.305 122 R C -1.067 174.884 176.300 -0.581 0.000 1.053 122 R CA -0.227 55.760 56.100 -0.189 0.000 0.957 122 R CB 0.571 30.769 30.300 -0.170 0.000 1.022 122 R HN 0.345 nan 8.270 nan 0.000 0.461 123 F N 2.319 122.039 119.950 -0.383 0.000 2.375 123 F HA 0.295 4.823 4.527 0.001 0.000 0.361 123 F C -0.142 175.365 175.800 -0.488 0.000 1.117 123 F CA -0.860 56.744 58.000 -0.660 0.000 1.037 123 F CB 1.440 39.685 39.000 -1.258 0.000 1.192 123 F HN 0.091 nan 8.300 nan 0.000 0.452 124 V N 4.383 124.156 119.914 -0.236 0.000 2.435 124 V HA 0.399 4.520 4.120 0.001 0.000 0.290 124 V C -0.504 175.488 176.094 -0.170 0.000 1.030 124 V CA -0.924 61.344 62.300 -0.053 0.000 0.881 124 V CB 1.357 33.162 31.823 -0.029 0.000 0.983 124 V HN 0.401 nan 8.190 nan 0.000 0.445 125 F N 3.459 123.522 119.950 0.187 0.000 2.427 125 F HA 0.694 5.221 4.527 0.001 0.000 0.346 125 F C 0.010 175.860 175.800 0.084 0.000 1.120 125 F CA -0.776 57.327 58.000 0.170 0.000 1.033 125 F CB 1.882 41.007 39.000 0.209 0.000 1.126 125 F HN 0.167 nan 8.300 nan 0.000 0.462 126 V N 4.815 124.832 119.914 0.172 0.000 2.588 126 V HA 0.484 4.605 4.120 0.001 0.000 0.304 126 V C -0.885 175.133 176.094 -0.127 0.000 1.042 126 V CA -0.767 61.503 62.300 -0.050 0.000 0.877 126 V CB 2.012 33.763 31.823 -0.120 0.000 0.996 126 V HN 0.565 nan 8.190 nan 0.000 0.425 127 L N 4.769 125.826 121.223 -0.276 0.000 2.329 127 L HA 0.783 5.124 4.340 0.001 0.000 0.279 127 L C -1.280 175.384 176.870 -0.343 0.000 1.014 127 L CA 0.081 54.826 54.840 -0.158 0.000 0.814 127 L CB 1.498 43.514 42.059 -0.073 0.000 1.257 127 L HN 0.501 nan 8.230 nan 0.000 0.424 128 F N 3.197 123.229 119.950 0.138 0.000 2.551 128 F HA 0.566 5.094 4.527 0.001 0.000 0.316 128 F C 0.083 175.984 175.800 0.169 0.000 1.089 128 F CA -0.704 57.362 58.000 0.111 0.000 0.915 128 F CB 1.629 40.675 39.000 0.077 0.000 1.186 128 F HN 0.320 nan 8.300 nan 0.000 0.456 129 R N 2.506 123.139 120.500 0.221 0.000 2.265 129 R HA 0.300 4.641 4.340 0.001 0.000 0.314 129 R C -0.590 175.636 176.300 -0.123 0.000 1.053 129 R CA -0.368 55.615 56.100 -0.195 0.000 0.931 129 R CB 0.760 30.935 30.300 -0.207 0.000 1.024 129 R HN 0.763 nan 8.270 nan 0.000 0.457 130 Q N 2.431 122.111 119.800 -0.199 0.000 2.312 130 Q HA 0.106 4.447 4.340 0.001 0.000 0.236 130 Q C 0.609 176.558 176.000 -0.086 0.000 0.965 130 Q CA -0.603 55.148 55.803 -0.087 0.000 0.894 130 Q CB 1.147 29.859 28.738 -0.044 0.000 1.225 130 Q HN 0.365 nan 8.270 nan 0.000 0.478 131 K N 0.710 121.079 120.400 -0.051 0.000 2.288 131 K HA -0.075 4.246 4.320 0.001 0.000 0.201 131 K C 0.482 177.071 176.600 -0.019 0.000 1.048 131 K CA 1.022 57.287 56.287 -0.037 0.000 0.956 131 K CB 0.061 32.542 32.500 -0.032 0.000 0.746 131 K HN 0.739 nan 8.250 nan 0.000 0.461 132 Q N -1.486 118.304 119.800 -0.017 0.000 2.874 132 Q HA 0.290 4.630 4.340 0.001 0.000 0.303 132 Q C -1.153 174.791 176.000 -0.094 0.000 0.876 132 Q CA -0.893 54.903 55.803 -0.011 0.000 0.765 132 Q CB 1.019 29.731 28.738 -0.042 0.000 1.478 132 Q HN -0.183 nan 8.270 nan 0.000 0.434 133 R N 0.648 120.973 120.500 -0.292 0.000 2.522 133 R HA 0.225 4.566 4.340 0.001 0.000 0.284 133 R C -0.485 175.654 176.300 -0.269 0.000 1.032 133 R CA 0.488 56.278 56.100 -0.517 0.000 1.049 133 R CB 0.456 30.294 30.300 -0.771 0.000 0.956 133 R HN 0.434 nan 8.270 nan 0.000 0.422 134 R N 2.790 123.155 120.500 -0.224 0.000 2.631 134 R HA 0.165 4.505 4.340 0.001 0.000 0.289 134 R C -1.315 174.868 176.300 -0.195 0.000 1.303 134 R CA -0.433 55.568 56.100 -0.165 0.000 0.989 134 R CB 1.578 31.805 30.300 -0.122 0.000 1.208 134 R HN 0.321 nan 8.270 nan 0.000 0.461 135 V N 6.649 126.450 119.914 -0.188 0.000 2.381 135 V HA 0.196 4.317 4.120 0.001 0.000 0.257 135 V C 0.578 176.522 176.094 -0.251 0.000 1.057 135 V CA -0.051 62.098 62.300 -0.252 0.000 1.013 135 V CB 0.061 31.811 31.823 -0.122 0.000 1.069 135 V HN 0.516 nan 8.190 nan 0.000 0.484 136 I N 1.041 121.380 120.570 -0.385 0.000 2.433 136 I HA 0.608 4.779 4.170 0.001 0.000 0.292 136 I C -1.151 174.734 176.117 -0.387 0.000 1.001 136 I CA -0.532 60.584 61.300 -0.307 0.000 1.119 136 I CB 1.900 39.643 38.000 -0.429 0.000 1.289 136 I HN 0.263 nan 8.210 nan 0.000 0.438 137 F N 6.027 125.949 119.950 -0.048 0.000 2.363 137 F HA 0.454 4.981 4.527 0.001 0.000 0.366 137 F C -1.881 173.925 175.800 0.010 0.000 1.083 137 F CA -1.800 56.192 58.000 -0.014 0.000 1.176 137 F CB 0.701 39.703 39.000 0.003 0.000 1.432 137 F HN 0.379 nan 8.300 nan 0.000 0.482 138 P HA 0.042 nan 4.420 nan 0.000 0.269 138 P C -0.732 176.679 177.300 0.184 0.000 1.209 138 P CA -0.222 62.979 63.100 0.168 0.000 0.776 138 P CB 0.923 32.757 31.700 0.223 0.000 0.876 139 N N 1.907 120.715 118.700 0.179 0.000 2.485 139 N HA 0.339 5.080 4.740 0.001 0.000 0.243 139 N C -0.955 174.639 175.510 0.139 0.000 0.987 139 N CA -0.396 52.736 53.050 0.138 0.000 0.940 139 N CB -0.163 38.391 38.487 0.112 0.000 1.122 139 N HN 0.267 nan 8.380 nan 0.000 0.509 140 I N 5.305 125.945 120.570 0.116 0.000 2.668 140 I HA 0.277 4.447 4.170 0.001 0.000 0.276 140 I C -1.511 174.645 176.117 0.066 0.000 1.139 140 I CA -1.576 59.790 61.300 0.110 0.000 1.133 140 I CB 1.554 39.620 38.000 0.109 0.000 1.327 140 I HN 0.476 nan 8.210 nan 0.000 0.520 141 P HA -0.075 nan 4.420 nan 0.000 0.218 141 P C 0.544 177.870 177.300 0.043 0.000 1.149 141 P CA 0.946 64.077 63.100 0.052 0.000 0.817 141 P CB 0.297 32.030 31.700 0.056 0.000 0.785 142 S N -1.021 114.712 115.700 0.054 0.000 2.519 142 S HA 0.320 4.791 4.470 0.001 0.000 0.309 142 S C 0.756 175.355 174.600 -0.001 0.000 1.100 142 S CA -0.784 57.444 58.200 0.047 0.000 1.059 142 S CB 0.904 64.165 63.200 0.101 0.000 1.008 142 S HN -0.152 nan 8.310 nan 0.000 0.478 143 R N 2.048 122.479 120.500 -0.116 0.000 2.280 143 R HA 0.088 4.429 4.340 0.001 0.000 0.207 143 R C -0.096 176.001 176.300 -0.338 0.000 1.043 143 R CA 0.476 56.362 56.100 -0.356 0.000 1.006 143 R CB -0.009 29.834 30.300 -0.761 0.000 0.885 143 R HN 0.609 nan 8.270 nan 0.000 0.467 144 D N 0.128 120.469 120.400 -0.099 0.000 2.358 144 D HA 0.041 4.682 4.640 0.001 0.000 0.244 144 D C 0.457 176.744 176.300 -0.021 0.000 1.163 144 D CA 0.160 54.099 54.000 -0.103 0.000 0.945 144 D CB 0.418 41.084 40.800 -0.222 0.000 1.152 144 D HN 0.223 nan 8.370 nan 0.000 0.451 145 H N -1.107 118.023 119.070 0.101 0.000 2.861 145 H HA -0.237 4.320 4.556 0.001 0.000 0.289 145 H C 0.160 175.551 175.328 0.104 0.000 1.176 145 H CA 0.260 56.361 56.048 0.089 0.000 1.146 145 H CB -2.211 27.596 29.762 0.074 0.000 1.330 145 H HN 0.305 nan 8.280 nan 0.000 0.379 146 F N 1.975 121.941 119.950 0.026 0.000 2.444 146 F HA 0.341 4.869 4.527 0.001 0.000 0.331 146 F C 0.680 176.496 175.800 0.027 0.000 1.167 146 F CA -0.144 57.859 58.000 0.005 0.000 1.262 146 F CB 0.761 39.713 39.000 -0.079 0.000 1.196 146 F HN 0.150 nan 8.300 nan 0.000 0.583 147 N N 2.927 121.191 118.700 -0.726 0.000 2.533 147 N HA 0.104 4.844 4.740 0.001 0.000 0.289 147 N C -0.080 175.124 175.510 -0.511 0.000 1.103 147 N CA -0.144 52.681 53.050 -0.376 0.000 0.877 147 N CB 1.806 40.181 38.487 -0.186 0.000 1.419 147 N HN 0.714 nan 8.380 nan 0.000 0.517 148 T N 2.547 117.037 114.554 -0.108 0.000 2.746 148 T HA -0.060 4.291 4.350 0.001 0.000 0.267 148 T C 1.790 176.568 174.700 0.130 0.000 1.039 148 T CA 1.270 63.462 62.100 0.154 0.000 1.142 148 T CB 0.177 69.240 68.868 0.325 0.000 0.866 148 T HN 0.483 nan 8.240 nan 0.000 0.444 149 R N 0.787 121.331 120.500 0.073 0.000 2.075 149 R HA 0.011 4.352 4.340 0.001 0.000 0.232 149 R C 2.558 178.857 176.300 -0.003 0.000 1.126 149 R CA 1.202 57.342 56.100 0.067 0.000 0.963 149 R CB -0.149 30.184 30.300 0.054 0.000 0.858 149 R HN 0.308 nan 8.270 nan 0.000 0.435 150 K N 0.192 120.558 120.400 -0.055 0.000 2.063 150 K HA -0.197 4.124 4.320 0.001 0.000 0.208 150 K C 1.880 178.427 176.600 -0.087 0.000 1.048 150 K CA 1.486 57.719 56.287 -0.090 0.000 0.928 150 K CB -0.211 32.218 32.500 -0.119 0.000 0.713 150 K HN 0.059 nan 8.250 nan 0.000 0.442 151 F N 1.328 121.130 119.950 -0.248 0.000 2.126 151 F HA -0.180 4.347 4.527 0.001 0.000 0.299 151 F C 2.043 177.786 175.800 -0.095 0.000 1.096 151 F CA 1.638 59.562 58.000 -0.128 0.000 1.255 151 F CB -0.446 38.501 39.000 -0.087 0.000 0.997 151 F HN 0.132 nan 8.300 nan 0.000 0.479 152 A N -0.460 122.299 122.820 -0.101 0.000 1.930 152 A HA -0.096 4.225 4.320 0.001 0.000 0.217 152 A C 2.312 179.754 177.584 -0.236 0.000 1.175 152 A CA 1.741 53.595 52.037 -0.305 0.000 0.627 152 A CB -1.313 17.510 19.000 -0.294 0.000 0.815 152 A HN 0.262 nan 8.150 nan 0.000 0.443 153 V N 0.115 119.925 119.914 -0.173 0.000 2.261 153 V HA -0.292 3.829 4.120 0.001 0.000 0.246 153 V C 2.422 178.355 176.094 -0.268 0.000 1.047 153 V CA 2.383 64.581 62.300 -0.170 0.000 1.015 153 V CB -0.879 30.869 31.823 -0.126 0.000 0.642 153 V HN 0.649 nan 8.190 nan 0.000 0.446 154 E N -0.935 119.033 120.200 -0.388 0.000 2.085 154 E HA -0.213 4.138 4.350 0.001 0.000 0.194 154 E C 1.316 177.411 176.600 -0.842 0.000 0.994 154 E CA 1.682 57.690 56.400 -0.653 0.000 0.801 154 E CB -0.094 29.067 29.700 -0.899 0.000 0.743 154 E HN 0.756 nan 8.360 nan 0.000 0.453 155 Y N -0.065 119.993 120.300 -0.402 0.000 2.681 155 Y HA 0.149 4.700 4.550 0.001 0.000 0.267 155 Y C -0.168 175.555 175.900 -0.295 0.000 1.166 155 Y CA -0.458 57.410 58.100 -0.388 0.000 1.209 155 Y CB 0.332 38.439 38.460 -0.588 0.000 1.161 155 Y HN -0.114 nan 8.280 nan 0.000 0.534 156 D N 0.571 120.869 120.400 -0.169 0.000 2.689 156 D HA -0.217 4.423 4.640 0.001 0.000 0.237 156 D C 0.416 176.652 176.300 -0.106 0.000 1.148 156 D CA 0.595 54.525 54.000 -0.117 0.000 0.656 156 D CB -0.894 39.856 40.800 -0.083 0.000 1.050 156 D HN 0.474 nan 8.370 nan 0.000 0.426 157 L N -0.657 120.466 121.223 -0.166 0.000 2.567 157 L HA 0.305 4.646 4.340 0.001 0.000 0.225 157 L C 1.973 178.844 176.870 0.001 0.000 1.119 157 L CA 0.384 55.123 54.840 -0.169 0.000 0.871 157 L CB -0.388 41.345 42.059 -0.544 0.000 1.036 157 L HN 0.504 nan 8.230 nan 0.000 0.459 158 G N 0.681 109.482 108.800 0.003 0.000 2.598 158 G HA2 -0.284 3.677 3.960 0.001 0.000 0.244 158 G HA3 -0.284 3.677 3.960 0.001 0.000 0.244 158 G C -0.350 174.663 174.900 0.188 0.000 1.302 158 G CA -0.538 44.610 45.100 0.081 0.000 0.903 158 G HN 0.047 nan 8.290 nan 0.000 0.575 159 L N 1.906 123.228 121.223 0.164 0.000 2.436 159 L HA 0.396 4.737 4.340 0.001 0.000 0.265 159 L C -1.545 175.341 176.870 0.026 0.000 1.168 159 L CA -1.660 53.263 54.840 0.138 0.000 0.815 159 L CB 0.877 43.002 42.059 0.110 0.000 1.109 159 L HN 0.378 nan 8.230 nan 0.000 0.462 160 P HA -0.068 nan 4.420 nan 0.000 0.268 160 P C 0.403 177.256 177.300 -0.746 0.000 1.208 160 P CA -0.078 62.457 63.100 -0.941 0.000 0.777 160 P CB 0.569 31.352 31.700 -1.528 0.000 0.875 161 V N -0.889 118.753 119.914 -0.453 0.000 3.621 161 V HA 0.643 4.763 4.120 0.001 0.000 0.263 161 V C 0.433 176.514 176.094 -0.021 0.000 1.272 161 V CA 0.744 62.979 62.300 -0.109 0.000 1.080 161 V CB -0.566 31.311 31.823 0.090 0.000 0.816 161 V HN 0.593 nan 8.190 nan 0.000 0.451 162 A N -0.490 122.221 122.820 -0.180 0.000 2.605 162 A HA 0.968 5.289 4.320 0.001 0.000 0.294 162 A C -0.781 176.794 177.584 -0.016 0.000 1.062 162 A CA -0.009 52.058 52.037 0.051 0.000 0.682 162 A CB 1.377 20.392 19.000 0.024 0.000 1.278 162 A HN 1.721 nan 8.150 nan 0.000 0.410 163 A N -0.163 122.778 122.820 0.201 0.000 2.606 163 A HA 0.914 5.234 4.320 0.001 0.000 0.293 163 A C -1.446 176.302 177.584 0.272 0.000 1.082 163 A CA -0.149 52.008 52.037 0.201 0.000 0.685 163 A CB 1.361 20.487 19.000 0.211 0.000 1.284 163 A HN 2.355 nan 8.150 nan 0.000 0.408 164 V N 1.498 121.614 119.914 0.337 0.000 3.048 164 V HA 0.871 4.992 4.120 0.001 0.000 0.303 164 V C -1.989 174.440 176.094 0.558 0.000 1.214 164 V CA -0.610 61.914 62.300 0.374 0.000 0.984 164 V CB 2.080 34.043 31.823 0.234 0.000 1.054 164 V HN 1.793 nan 8.190 nan 0.000 0.430 165 F N 4.686 124.811 119.950 0.293 0.000 2.626 165 F HA 0.954 5.481 4.527 0.001 0.000 0.311 165 F C -1.424 174.574 175.800 0.329 0.000 1.088 165 F CA -1.443 56.717 58.000 0.266 0.000 0.949 165 F CB 1.553 40.612 39.000 0.099 0.000 1.322 165 F HN 0.595 nan 8.300 nan 0.000 0.461 166 F N 0.044 120.154 119.950 0.267 0.000 2.611 166 F HA 0.690 5.218 4.527 0.001 0.000 0.324 166 F C -1.284 174.676 175.800 0.267 0.000 1.061 166 F CA -1.297 56.759 58.000 0.093 0.000 0.954 166 F CB 1.242 40.331 39.000 0.147 0.000 1.301 166 F HN 0.459 nan 8.300 nan 0.000 0.482 167 N N 0.997 119.954 118.700 0.428 0.000 2.443 167 N HA 0.724 5.465 4.740 0.001 0.000 0.295 167 N C -1.315 174.469 175.510 0.456 0.000 1.076 167 N CA -0.425 52.844 53.050 0.365 0.000 0.919 167 N CB 1.915 40.532 38.487 0.217 0.000 1.176 167 N HN 1.009 nan 8.380 nan 0.000 0.487 168 A N 1.234 124.322 122.820 0.446 0.000 2.547 168 A HA 0.531 4.851 4.320 0.001 0.000 0.297 168 A C -0.986 176.742 177.584 0.240 0.000 1.056 168 A CA -0.726 51.514 52.037 0.337 0.000 0.688 168 A CB 1.643 20.871 19.000 0.381 0.000 1.282 168 A HN 0.667 nan 8.150 nan 0.000 0.400 169 Q N 1.131 121.013 119.800 0.137 0.000 2.552 169 Q HA 0.660 5.000 4.340 0.001 0.000 0.289 169 Q C -0.226 175.804 176.000 0.050 0.000 1.097 169 Q CA -1.073 54.772 55.803 0.071 0.000 0.812 169 Q CB 1.405 30.193 28.738 0.083 0.000 1.460 169 Q HN 0.730 nan 8.270 nan 0.000 0.452 170 R N 0.805 121.311 120.500 0.011 0.000 2.537 170 R HA 0.010 4.351 4.340 0.001 0.000 0.281 170 R C -0.244 176.077 176.300 0.035 0.000 0.988 170 R CA 0.368 56.472 56.100 0.006 0.000 1.077 170 R CB 0.522 30.819 30.300 -0.006 0.000 0.932 170 R HN 0.600 nan 8.270 nan 0.000 0.409 171 E N 0.000 120.214 120.200 0.023 0.000 2.725 171 E HA 0.000 4.351 4.350 0.001 0.000 0.291 171 E CA 0.000 56.410 56.400 0.017 0.000 0.976 171 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 171 E HN 0.000 nan 8.360 nan 0.000 0.440