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 3kz9_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXDSIAKRPR TRLSPLKRKQ QLXEIALEVF ARRGIGRGGH ADIAEIAQVS DATA SEQUENCE VATVFNYFPT REDLVDEVLN HVVRQFSNFL SDNIDLDLHA KENIANITNA DATA SEQUENCE XIELVVQDNH WLKVWFEWSA STRDEVWPLF VTTNRTNQLL VQNXFIKAIE DATA SEQUENCE RGEVCDQHNP EDLANLFHGI CYSLFVQANR TNNTAELSKL VSSYLDXLCI DATA SEQUENCE YKR 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.565 177.584 -0.032 0.000 1.274 0 A CA 0.000 52.022 52.037 -0.024 0.000 0.836 0 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 3 S N 0.432 116.120 115.700 -0.020 0.000 2.605 3 S HA 0.291 4.761 4.470 0.000 0.000 0.217 3 S C 0.799 175.387 174.600 -0.020 0.000 0.958 3 S CA -0.287 57.903 58.200 -0.017 0.000 0.919 3 S CB -0.222 62.969 63.200 -0.015 0.000 0.780 3 S HN 0.184 nan 8.310 nan 0.000 0.507 4 I N 2.758 123.311 120.570 -0.030 0.000 2.322 4 I HA 0.383 4.554 4.170 0.000 0.000 0.292 4 I C 0.704 176.806 176.117 -0.025 0.000 1.060 4 I CA -0.644 60.635 61.300 -0.035 0.000 1.309 4 I CB 0.789 38.753 38.000 -0.060 0.000 1.415 4 I HN 0.201 nan 8.210 nan 0.000 0.492 5 A N 7.595 130.406 122.820 -0.014 0.000 2.477 5 A HA 0.219 4.539 4.320 0.000 0.000 0.246 5 A C 0.376 177.953 177.584 -0.013 0.000 1.078 5 A CA -0.312 51.720 52.037 -0.009 0.000 0.770 5 A CB 0.153 19.152 19.000 -0.001 0.000 1.011 5 A HN 0.703 nan 8.150 nan 0.000 0.494 6 K N 1.626 122.019 120.400 -0.011 0.000 2.380 6 K HA 0.130 4.450 4.320 0.000 0.000 0.267 6 K C 0.020 176.615 176.600 -0.007 0.000 0.990 6 K CA -0.084 56.196 56.287 -0.012 0.000 0.946 6 K CB 0.359 32.855 32.500 -0.007 0.000 0.937 6 K HN 0.609 nan 8.250 nan 0.000 0.491 7 R N 1.828 122.322 120.500 -0.009 0.000 2.459 7 R HA 0.257 4.597 4.340 0.000 0.000 0.281 7 R C -2.397 173.901 176.300 -0.002 0.000 1.050 7 R CA -2.339 53.758 56.100 -0.005 0.000 1.055 7 R CB 0.078 30.373 30.300 -0.009 0.000 1.045 7 R HN 0.410 nan 8.270 nan 0.000 0.495 8 P HA 0.010 nan 4.420 nan 0.000 0.265 8 P C -0.146 177.156 177.300 0.003 0.000 1.193 8 P CA 0.202 63.304 63.100 0.003 0.000 0.765 8 P CB 0.418 32.120 31.700 0.004 0.000 0.823 9 R N 1.537 122.040 120.500 0.005 0.000 2.537 9 R HA 0.209 4.549 4.340 0.000 0.000 0.281 9 R C 0.592 176.896 176.300 0.008 0.000 0.988 9 R CA 0.987 57.092 56.100 0.008 0.000 1.077 9 R CB -0.101 30.205 30.300 0.011 0.000 0.932 9 R HN 0.473 nan 8.270 nan 0.000 0.409 10 T N 2.004 116.563 114.554 0.008 0.000 2.816 10 T HA 0.397 4.747 4.350 0.000 0.000 0.299 10 T C -1.205 173.503 174.700 0.012 0.000 1.230 10 T CA -0.838 61.267 62.100 0.008 0.000 1.007 10 T CB 1.263 70.134 68.868 0.005 0.000 1.289 10 T HN 0.533 nan 8.240 nan 0.000 0.508 11 R N 2.053 122.562 120.500 0.014 0.000 2.310 11 R HA 0.694 5.034 4.340 0.000 0.000 0.324 11 R C -0.943 175.368 176.300 0.018 0.000 0.955 11 R CA -0.492 55.619 56.100 0.019 0.000 0.830 11 R CB 0.969 31.281 30.300 0.020 0.000 1.154 11 R HN 0.422 nan 8.270 nan 0.000 0.458 12 L N 1.238 122.475 121.223 0.022 0.000 2.354 12 L HA 0.456 4.797 4.340 0.000 0.000 0.269 12 L C 0.379 177.271 176.870 0.038 0.000 1.005 12 L CA -0.962 53.890 54.840 0.019 0.000 0.819 12 L CB 2.153 44.211 42.059 -0.001 0.000 1.311 12 L HN 0.590 nan 8.230 nan 0.000 0.423 13 S N 1.488 117.209 115.700 0.035 0.000 2.579 13 S HA 0.198 4.668 4.470 0.000 0.000 0.275 13 S C -1.789 172.858 174.600 0.078 0.000 1.345 13 S CA -0.711 57.519 58.200 0.050 0.000 1.031 13 S CB 1.015 64.237 63.200 0.036 0.000 0.892 13 S HN 0.444 nan 8.310 nan 0.000 0.529 14 P HA -0.133 nan 4.420 nan 0.000 0.217 14 P C 1.478 178.897 177.300 0.198 0.000 1.151 14 P CA 0.705 63.948 63.100 0.238 0.000 0.849 14 P CB 0.014 31.813 31.700 0.165 0.000 0.787 15 L N -0.775 120.507 121.223 0.098 0.000 2.109 15 L HA -0.077 4.264 4.340 0.000 0.000 0.207 15 L C 1.854 178.734 176.870 0.018 0.000 1.086 15 L CA 1.971 56.847 54.840 0.060 0.000 0.760 15 L CB -0.904 41.181 42.059 0.043 0.000 0.910 15 L HN -0.206 nan 8.230 nan 0.000 0.437 16 K N -0.433 119.973 120.400 0.010 0.000 2.103 16 K HA -0.120 4.201 4.320 0.000 0.000 0.204 16 K C 2.232 178.795 176.600 -0.061 0.000 1.052 16 K CA 0.867 57.145 56.287 -0.014 0.000 0.945 16 K CB -0.377 32.123 32.500 -0.001 0.000 0.722 16 K HN 0.157 nan 8.250 nan 0.000 0.443 17 R N 2.257 122.699 120.500 -0.097 0.000 2.083 17 R HA -0.145 4.195 4.340 0.000 0.000 0.237 17 R C 2.110 178.156 176.300 -0.424 0.000 1.137 17 R CA 1.832 57.782 56.100 -0.250 0.000 0.951 17 R CB -0.408 29.723 30.300 -0.282 0.000 0.851 17 R HN -0.022 nan 8.270 nan 0.000 0.434 18 K N 0.679 120.820 120.400 -0.432 0.000 2.044 18 K HA -0.247 4.074 4.320 0.000 0.000 0.210 18 K C 2.044 178.577 176.600 -0.113 0.000 1.049 18 K CA 2.356 58.454 56.287 -0.314 0.000 0.927 18 K CB -0.372 32.092 32.500 -0.060 0.000 0.713 18 K HN 0.577 nan 8.250 nan 0.000 0.443 19 Q N -0.035 119.724 119.800 -0.068 0.000 2.119 19 Q HA -0.210 4.130 4.340 0.000 0.000 0.201 19 Q C 2.272 178.249 176.000 -0.039 0.000 0.972 19 Q CA 1.659 57.445 55.803 -0.028 0.000 0.847 19 Q CB -0.455 28.282 28.738 -0.002 0.000 0.903 19 Q HN 0.482 nan 8.270 nan 0.000 0.433 20 Q N 0.463 120.225 119.800 -0.064 0.000 2.050 20 Q HA -0.073 4.267 4.340 0.000 0.000 0.202 20 Q C 0.674 176.636 176.000 -0.063 0.000 0.980 20 Q CA 0.723 56.492 55.803 -0.056 0.000 0.840 20 Q CB -0.046 28.651 28.738 -0.070 0.000 0.898 20 Q HN 0.466 nan 8.270 nan 0.000 0.424 24 I N 2.154 122.689 120.570 -0.058 0.000 2.179 24 I HA -0.213 3.957 4.170 0.000 0.000 0.242 24 I C 2.632 178.616 176.117 -0.222 0.000 1.088 24 I CA 1.513 62.743 61.300 -0.116 0.000 1.357 24 I CB -0.252 37.676 38.000 -0.120 0.000 1.051 24 I HN 0.163 nan 8.210 nan 0.000 0.409 25 A N 1.091 123.745 122.820 -0.275 0.000 1.892 25 A HA -0.222 4.098 4.320 0.000 0.000 0.218 25 A C 2.320 179.677 177.584 -0.379 0.000 1.188 25 A CA 1.705 53.455 52.037 -0.478 0.000 0.631 25 A CB -0.991 17.796 19.000 -0.355 0.000 0.822 25 A HN 0.392 nan 8.150 nan 0.000 0.447 26 L N -1.154 120.032 121.223 -0.062 0.000 2.017 26 L HA -0.223 4.117 4.340 0.000 0.000 0.208 26 L C 2.729 179.602 176.870 0.006 0.000 1.073 26 L CA 1.974 56.896 54.840 0.137 0.000 0.745 26 L CB -0.498 41.713 42.059 0.252 0.000 0.894 26 L HN 0.612 nan 8.230 nan 0.000 0.432 27 E N -0.106 119.999 120.200 -0.158 0.000 2.051 27 E HA -0.204 4.146 4.350 0.000 0.000 0.192 27 E C 2.241 178.648 176.600 -0.322 0.000 0.991 27 E CA 1.472 57.591 56.400 -0.468 0.000 0.799 27 E CB 0.105 29.585 29.700 -0.368 0.000 0.748 27 E HN 0.221 nan 8.360 nan 0.000 0.449 28 V N 0.606 120.331 119.914 -0.315 0.000 2.255 28 V HA -0.269 3.851 4.120 0.000 0.000 0.247 28 V C 2.112 178.072 176.094 -0.223 0.000 1.051 28 V CA 1.920 64.019 62.300 -0.334 0.000 1.018 28 V CB -0.616 30.900 31.823 -0.512 0.000 0.641 28 V HN 0.305 nan 8.190 nan 0.000 0.445 29 F N 0.648 120.555 119.950 -0.073 0.000 2.234 29 F HA -0.011 4.517 4.527 0.001 0.000 0.299 29 F C 2.395 178.180 175.800 -0.025 0.000 1.087 29 F CA 0.763 58.733 58.000 -0.048 0.000 1.340 29 F CB -1.400 37.591 39.000 -0.015 0.000 1.031 29 F HN 0.102 nan 8.300 nan 0.000 0.500 30 A N -0.028 122.868 122.820 0.127 0.000 1.933 30 A HA -0.152 4.168 4.320 0.000 0.000 0.218 30 A C 2.419 180.024 177.584 0.034 0.000 1.175 30 A CA 1.363 53.453 52.037 0.087 0.000 0.628 30 A CB -0.328 18.679 19.000 0.012 0.000 0.814 30 A HN 0.124 nan 8.150 nan 0.000 0.444 31 R N -0.900 119.581 120.500 -0.032 0.000 2.090 31 R HA 0.136 4.476 4.340 0.000 0.000 0.219 31 R C 1.975 178.272 176.300 -0.006 0.000 1.100 31 R CA 1.110 57.189 56.100 -0.035 0.000 0.991 31 R CB -0.363 29.891 30.300 -0.077 0.000 0.893 31 R HN 0.522 nan 8.270 nan 0.000 0.443 32 R N -0.517 119.988 120.500 0.008 0.000 2.282 32 R HA 0.211 4.551 4.340 0.000 0.000 0.195 32 R C 0.207 176.533 176.300 0.042 0.000 0.909 32 R CA 0.595 56.707 56.100 0.020 0.000 1.039 32 R CB 0.825 31.133 30.300 0.013 0.000 1.015 32 R HN 0.285 nan 8.270 nan 0.000 0.513 33 G N 1.511 110.357 108.800 0.077 0.000 2.650 33 G HA2 -0.167 3.793 3.960 0.000 0.000 0.686 33 G HA3 -0.167 3.793 3.960 0.000 0.000 0.686 33 G C -0.643 174.259 174.900 0.005 0.000 1.205 33 G CA -1.094 44.028 45.100 0.035 0.000 0.781 33 G HN 0.035 nan 8.290 nan 0.000 0.648 34 I N 1.724 122.167 120.570 -0.212 0.000 2.826 34 I HA 0.318 4.488 4.170 0.000 0.000 0.295 34 I C 1.807 177.623 176.117 -0.501 0.000 1.213 34 I CA 2.216 63.146 61.300 -0.617 0.000 1.436 34 I CB 0.494 37.880 38.000 -1.023 0.000 1.348 34 I HN 2.192 nan 8.210 nan 0.000 0.570 35 G N 5.585 114.014 108.800 -0.620 0.000 2.366 35 G HA2 -0.299 3.662 3.960 0.000 0.000 0.299 35 G HA3 -0.299 3.662 3.960 0.000 0.000 0.299 35 G C 0.550 175.426 174.900 -0.040 0.000 1.020 35 G CA -0.159 44.789 45.100 -0.252 0.000 1.026 35 G HN 0.606 nan 8.290 nan 0.000 0.512 36 R N -0.058 120.501 120.500 0.099 0.000 2.701 36 R HA 0.517 4.857 4.340 0.000 0.000 0.281 36 R C 0.420 176.797 176.300 0.127 0.000 1.367 36 R CA 0.365 56.516 56.100 0.086 0.000 1.510 36 R CB 0.752 31.074 30.300 0.038 0.000 1.306 36 R HN 1.202 nan 8.270 nan 0.000 0.682 37 G N -1.211 107.689 108.800 0.167 0.000 2.361 37 G HA2 0.417 4.377 3.960 0.000 0.000 0.299 37 G HA3 0.417 4.377 3.960 0.000 0.000 0.299 37 G C -0.915 174.039 174.900 0.090 0.000 1.544 37 G CA -0.088 45.042 45.100 0.050 0.000 0.860 37 G HN 0.346 nan 8.290 nan 0.000 0.610 38 G N -1.071 107.724 108.800 -0.008 0.000 2.896 38 G HA2 0.494 4.454 3.960 0.000 0.000 0.247 38 G HA3 0.494 4.454 3.960 0.000 0.000 0.247 38 G C 0.476 175.320 174.900 -0.093 0.000 1.187 38 G CA 0.262 45.366 45.100 0.007 0.000 0.837 38 G HN 0.663 nan 8.290 nan 0.000 0.559 39 H N 0.114 119.087 119.070 -0.163 0.000 2.352 39 H HA 0.034 4.590 4.556 0.000 0.000 0.299 39 H C 2.775 178.049 175.328 -0.090 0.000 1.097 39 H CA 2.563 58.476 56.048 -0.226 0.000 1.311 39 H CB -0.047 29.420 29.762 -0.491 0.000 1.377 39 H HN 0.438 nan 8.280 nan 0.000 0.504 40 A N 0.551 123.439 122.820 0.114 0.000 1.929 40 A HA -0.130 4.190 4.320 0.000 0.000 0.216 40 A C 1.816 179.411 177.584 0.019 0.000 1.176 40 A CA 1.531 53.620 52.037 0.087 0.000 0.628 40 A CB -0.104 18.957 19.000 0.102 0.000 0.816 40 A HN 0.346 nan 8.150 nan 0.000 0.444 41 D N 0.345 120.733 120.400 -0.020 0.000 2.117 41 D HA -0.131 4.510 4.640 0.000 0.000 0.197 41 D C 1.880 178.121 176.300 -0.098 0.000 0.987 41 D CA 1.249 55.211 54.000 -0.064 0.000 0.829 41 D CB -0.320 40.423 40.800 -0.095 0.000 0.961 41 D HN 0.526 nan 8.370 nan 0.000 0.460 42 I N 1.481 121.968 120.570 -0.137 0.000 2.202 42 I HA -0.235 3.936 4.170 0.000 0.000 0.242 42 I C 2.630 178.699 176.117 -0.078 0.000 1.091 42 I CA 0.973 62.179 61.300 -0.157 0.000 1.368 42 I CB -0.269 37.585 38.000 -0.243 0.000 1.058 42 I HN -0.089 nan 8.210 nan 0.000 0.410 43 A N 0.210 123.012 122.820 -0.031 0.000 1.908 43 A HA -0.286 4.035 4.320 0.000 0.000 0.218 43 A C 2.276 179.864 177.584 0.006 0.000 1.181 43 A CA 2.088 54.135 52.037 0.016 0.000 0.627 43 A CB -0.655 18.384 19.000 0.066 0.000 0.818 43 A HN 0.482 nan 8.150 nan 0.000 0.445 44 E N -0.497 119.700 120.200 -0.004 0.000 2.072 44 E HA -0.119 4.232 4.350 0.000 0.000 0.191 44 E C 1.837 178.428 176.600 -0.016 0.000 0.985 44 E CA 1.090 57.487 56.400 -0.004 0.000 0.801 44 E CB -0.177 29.519 29.700 -0.007 0.000 0.750 44 E HN 0.690 nan 8.360 nan 0.000 0.452 45 I N 0.483 121.032 120.570 -0.035 0.000 2.315 45 I HA -0.204 3.966 4.170 0.000 0.000 0.248 45 I C 2.337 178.436 176.117 -0.030 0.000 1.117 45 I CA 0.933 62.209 61.300 -0.040 0.000 1.404 45 I CB -0.140 37.821 38.000 -0.066 0.000 1.071 45 I HN 0.133 nan 8.210 nan 0.000 0.419 46 A N -0.454 122.347 122.820 -0.031 0.000 2.067 46 A HA -0.119 4.202 4.320 0.000 0.000 0.217 46 A C 1.234 178.813 177.584 -0.007 0.000 1.156 46 A CA 0.421 52.444 52.037 -0.023 0.000 0.683 46 A CB -0.245 18.737 19.000 -0.030 0.000 0.808 46 A HN 0.583 nan 8.150 nan 0.000 0.455 47 Q N -1.338 118.462 119.800 0.001 0.000 2.478 47 Q HA -0.146 4.195 4.340 0.000 0.000 0.286 47 Q C -0.170 175.843 176.000 0.022 0.000 1.299 47 Q CA 0.516 56.326 55.803 0.011 0.000 0.826 47 Q CB -2.729 26.014 28.738 0.008 0.000 1.199 47 Q HN 1.050 nan 8.270 nan 0.000 0.451 48 V N -3.278 116.654 119.914 0.031 0.000 3.113 48 V HA 0.826 4.946 4.120 0.000 0.000 0.316 48 V C 0.659 176.794 176.094 0.069 0.000 1.125 48 V CA -0.423 61.908 62.300 0.053 0.000 1.026 48 V CB 2.027 33.888 31.823 0.062 0.000 1.080 48 V HN 0.354 nan 8.190 nan 0.000 0.444 49 S N 0.647 116.399 115.700 0.087 0.000 2.579 49 S HA 0.244 4.714 4.470 0.000 0.000 0.275 49 S C 1.012 175.699 174.600 0.145 0.000 1.345 49 S CA 0.116 58.377 58.200 0.102 0.000 1.031 49 S CB 1.210 64.470 63.200 0.099 0.000 0.892 49 S HN 1.019 nan 8.310 nan 0.000 0.529 50 V N 2.478 122.492 119.914 0.167 0.000 2.392 50 V HA -0.196 3.924 4.120 0.000 0.000 0.249 50 V C 2.966 179.290 176.094 0.384 0.000 1.059 50 V CA 2.264 64.720 62.300 0.261 0.000 1.051 50 V CB -1.874 30.115 31.823 0.276 0.000 0.658 50 V HN 1.038 nan 8.190 nan 0.000 0.455 51 A N -0.249 122.738 122.820 0.279 0.000 1.917 51 A HA -0.281 4.040 4.320 0.000 0.000 0.219 51 A C 2.410 180.158 177.584 0.274 0.000 1.182 51 A CA 2.691 54.884 52.037 0.260 0.000 0.633 51 A CB -1.053 18.027 19.000 0.133 0.000 0.819 51 A HN 0.499 nan 8.150 nan 0.000 0.448 52 T N -0.273 114.420 114.554 0.232 0.000 2.684 52 T HA -0.136 4.215 4.350 0.000 0.000 0.267 52 T C 1.889 176.806 174.700 0.361 0.000 1.036 52 T CA 1.728 63.981 62.100 0.255 0.000 1.148 52 T CB -0.474 68.524 68.868 0.217 0.000 0.863 52 T HN 0.204 nan 8.240 nan 0.000 0.436 53 V N 0.566 120.672 119.914 0.321 0.000 2.407 53 V HA -0.118 4.002 4.120 0.000 0.000 0.248 53 V C 2.067 178.407 176.094 0.410 0.000 1.055 53 V CA 1.568 64.065 62.300 0.327 0.000 1.049 53 V CB -0.835 31.075 31.823 0.146 0.000 0.662 53 V HN 0.406 nan 8.190 nan 0.000 0.455 54 F N 0.640 120.837 119.950 0.412 0.000 2.293 54 F HA -0.088 4.440 4.527 0.000 0.000 0.300 54 F C 2.274 178.181 175.800 0.179 0.000 1.086 54 F CA 1.440 59.635 58.000 0.325 0.000 1.375 54 F CB -0.653 38.429 39.000 0.137 0.000 1.045 54 F HN 0.169 nan 8.300 nan 0.000 0.516 55 N N -0.470 118.385 118.700 0.258 0.000 2.094 55 N HA -0.242 4.498 4.740 0.000 0.000 0.191 55 N C 1.575 176.968 175.510 -0.196 0.000 1.023 55 N CA 1.746 54.790 53.050 -0.010 0.000 0.857 55 N CB -0.408 38.002 38.487 -0.129 0.000 1.013 55 N HN 0.280 nan 8.380 nan 0.000 0.426 56 Y N -1.975 118.290 120.300 -0.058 0.000 2.448 56 Y HA 0.214 4.764 4.550 0.000 0.000 0.289 56 Y C -0.044 175.434 175.900 -0.704 0.000 1.114 56 Y CA 0.334 58.201 58.100 -0.387 0.000 1.235 56 Y CB 0.292 38.462 38.460 -0.484 0.000 1.045 56 Y HN -0.102 nan 8.280 nan 0.000 0.554 57 F N -0.464 119.612 119.950 0.210 0.000 2.676 57 F HA 0.373 4.900 4.527 0.000 0.000 0.371 57 F C -2.182 173.805 175.800 0.312 0.000 1.141 57 F CA -2.731 55.385 58.000 0.192 0.000 1.133 57 F CB 1.218 40.253 39.000 0.059 0.000 1.376 57 F HN -0.192 nan 8.300 nan 0.000 0.491 58 P HA -0.091 nan 4.420 nan 0.000 0.218 58 P C 0.493 178.062 177.300 0.449 0.000 1.148 58 P CA 1.462 64.780 63.100 0.364 0.000 0.822 58 P CB 0.186 32.004 31.700 0.196 0.000 0.784 59 T N -5.832 108.953 114.554 0.385 0.000 2.887 59 T HA 0.393 4.744 4.350 0.000 0.000 0.292 59 T C 0.819 175.737 174.700 0.363 0.000 1.087 59 T CA -0.972 61.327 62.100 0.331 0.000 1.009 59 T CB 1.930 70.927 68.868 0.215 0.000 1.203 59 T HN -0.269 nan 8.240 nan 0.000 0.518 60 R N -0.067 120.614 120.500 0.302 0.000 2.115 60 R HA -0.046 4.295 4.340 0.000 0.000 0.226 60 R C 1.677 178.107 176.300 0.217 0.000 1.100 60 R CA 1.399 57.686 56.100 0.313 0.000 0.980 60 R CB -0.297 30.139 30.300 0.226 0.000 0.875 60 R HN 0.728 nan 8.270 nan 0.000 0.445 61 E N 0.611 120.920 120.200 0.181 0.000 2.077 61 E HA -0.168 4.182 4.350 0.000 0.000 0.193 61 E C 1.574 178.277 176.600 0.171 0.000 0.989 61 E CA 1.342 57.831 56.400 0.148 0.000 0.800 61 E CB -0.201 29.569 29.700 0.117 0.000 0.746 61 E HN 0.297 nan 8.360 nan 0.000 0.452 62 D N 0.090 120.618 120.400 0.213 0.000 2.104 62 D HA -0.158 4.482 4.640 0.000 0.000 0.194 62 D C 2.009 178.493 176.300 0.308 0.000 0.994 62 D CA 0.735 54.891 54.000 0.260 0.000 0.830 62 D CB -0.321 40.666 40.800 0.311 0.000 0.959 62 D HN 0.102 nan 8.370 nan 0.000 0.452 63 L N 1.020 122.390 121.223 0.245 0.000 1.990 63 L HA -0.182 4.159 4.340 0.000 0.000 0.213 63 L C 2.310 179.218 176.870 0.064 0.000 1.072 63 L CA 1.570 56.375 54.840 -0.058 0.000 0.755 63 L CB -0.716 41.191 42.059 -0.253 0.000 0.889 63 L HN -0.120 nan 8.230 nan 0.000 0.432 64 V N -0.148 119.844 119.914 0.130 0.000 2.270 64 V HA -0.276 3.844 4.120 0.000 0.000 0.245 64 V C 2.406 178.648 176.094 0.246 0.000 1.043 64 V CA 2.010 64.413 62.300 0.171 0.000 1.014 64 V CB -0.811 31.087 31.823 0.124 0.000 0.645 64 V HN 0.511 nan 8.190 nan 0.000 0.447 65 D N -0.158 120.352 120.400 0.183 0.000 2.133 65 D HA -0.228 4.412 4.640 0.000 0.000 0.192 65 D C 2.177 178.556 176.300 0.132 0.000 1.001 65 D CA 1.846 55.923 54.000 0.129 0.000 0.844 65 D CB 0.019 40.888 40.800 0.115 0.000 0.944 65 D HN 0.595 nan 8.370 nan 0.000 0.447 66 E N 0.089 120.406 120.200 0.195 0.000 2.106 66 E HA -0.103 4.248 4.350 0.000 0.000 0.192 66 E C 2.398 179.141 176.600 0.238 0.000 0.984 66 E CA 0.371 56.908 56.400 0.229 0.000 0.806 66 E CB 0.188 30.100 29.700 0.353 0.000 0.750 66 E HN 0.150 nan 8.360 nan 0.000 0.458 67 V N 1.683 121.745 119.914 0.246 0.000 2.295 67 V HA -0.250 3.870 4.120 0.000 0.000 0.246 67 V C 2.363 178.629 176.094 0.286 0.000 1.049 67 V CA 1.423 63.916 62.300 0.320 0.000 1.024 67 V CB -0.482 31.597 31.823 0.427 0.000 0.648 67 V HN 0.204 nan 8.190 nan 0.000 0.447 68 L N 1.072 122.351 121.223 0.094 0.000 1.989 68 L HA -0.183 4.157 4.340 0.000 0.000 0.211 68 L C 2.213 179.021 176.870 -0.104 0.000 1.071 68 L CA 2.139 56.796 54.840 -0.304 0.000 0.749 68 L CB -1.050 40.576 42.059 -0.723 0.000 0.890 68 L HN 0.302 nan 8.230 nan 0.000 0.431 69 N N -1.062 117.625 118.700 -0.021 0.000 2.149 69 N HA -0.246 4.494 4.740 0.000 0.000 0.188 69 N C 1.878 177.423 175.510 0.058 0.000 1.019 69 N CA 1.611 54.664 53.050 0.005 0.000 0.857 69 N CB -0.503 38.006 38.487 0.036 0.000 0.997 69 N HN 0.659 nan 8.380 nan 0.000 0.426 70 H N 0.592 119.697 119.070 0.058 0.000 2.293 70 H HA -0.053 4.503 4.556 0.000 0.000 0.300 70 H C 1.970 177.340 175.328 0.070 0.000 1.082 70 H CA 2.299 58.388 56.048 0.068 0.000 1.308 70 H CB -0.197 29.638 29.762 0.121 0.000 1.375 70 H HN 0.049 nan 8.280 nan 0.000 0.495 71 V N -1.503 118.551 119.914 0.232 0.000 2.427 71 V HA -0.135 3.985 4.120 0.000 0.000 0.248 71 V C 2.273 178.520 176.094 0.255 0.000 1.051 71 V CA 1.505 64.007 62.300 0.337 0.000 1.048 71 V CB -1.079 31.129 31.823 0.642 0.000 0.666 71 V HN 0.323 nan 8.190 nan 0.000 0.456 72 V N 0.614 120.647 119.914 0.199 0.000 2.343 72 V HA -0.227 3.893 4.120 0.000 0.000 0.247 72 V C 3.005 179.105 176.094 0.010 0.000 1.051 72 V CA 2.691 65.084 62.300 0.154 0.000 1.036 72 V CB -0.878 30.947 31.823 0.004 0.000 0.654 72 V HN 0.499 nan 8.190 nan 0.000 0.451 73 R N -0.645 119.793 120.500 -0.104 0.000 2.096 73 R HA -0.147 4.193 4.340 0.000 0.000 0.235 73 R C 2.432 178.538 176.300 -0.324 0.000 1.127 73 R CA 1.141 57.132 56.100 -0.183 0.000 0.968 73 R CB -0.225 29.960 30.300 -0.191 0.000 0.861 73 R HN 0.508 nan 8.270 nan 0.000 0.440 74 Q N -0.392 119.084 119.800 -0.541 0.000 2.119 74 Q HA -0.128 4.212 4.340 0.000 0.000 0.201 74 Q C 1.829 177.345 176.000 -0.807 0.000 0.972 74 Q CA 1.197 56.411 55.803 -0.982 0.000 0.847 74 Q CB -0.289 27.326 28.738 -1.872 0.000 0.903 74 Q HN 0.281 nan 8.270 nan 0.000 0.433 75 F N 1.600 121.215 119.950 -0.559 0.000 2.171 75 F HA -0.162 4.365 4.527 0.000 0.000 0.300 75 F C 2.256 177.992 175.800 -0.105 0.000 1.090 75 F CA 1.105 58.938 58.000 -0.279 0.000 1.293 75 F CB 0.018 38.626 39.000 -0.653 0.000 1.013 75 F HN -0.045 nan 8.300 nan 0.000 0.486 76 S N 0.477 116.137 115.700 -0.066 0.000 2.359 76 S HA -0.211 4.260 4.470 0.000 0.000 0.224 76 S C 1.736 176.240 174.600 -0.161 0.000 1.035 76 S CA 1.481 59.625 58.200 -0.093 0.000 1.018 76 S CB -0.477 62.685 63.200 -0.063 0.000 0.876 76 S HN 0.438 nan 8.310 nan 0.000 0.448 77 N N 0.996 119.586 118.700 -0.183 0.000 2.142 77 N HA -0.025 4.716 4.740 0.000 0.000 0.186 77 N C 1.430 176.850 175.510 -0.151 0.000 1.023 77 N CA 0.840 53.790 53.050 -0.166 0.000 0.852 77 N CB -0.584 37.791 38.487 -0.188 0.000 0.998 77 N HN 0.432 nan 8.380 nan 0.000 0.424 78 F N 1.778 121.547 119.950 -0.302 0.000 2.102 78 F HA -0.055 4.472 4.527 0.000 0.000 0.298 78 F C 2.081 177.682 175.800 -0.331 0.000 1.105 78 F CA 1.088 58.930 58.000 -0.263 0.000 1.239 78 F CB -0.416 38.471 39.000 -0.188 0.000 0.991 78 F HN -0.077 nan 8.300 nan 0.000 0.474 79 L N -0.544 120.360 121.223 -0.531 0.000 2.012 79 L HA -0.257 4.083 4.340 0.000 0.000 0.210 79 L C 2.824 179.485 176.870 -0.350 0.000 1.073 79 L CA 1.695 56.241 54.840 -0.490 0.000 0.748 79 L CB -1.009 40.868 42.059 -0.304 0.000 0.891 79 L HN 0.282 nan 8.230 nan 0.000 0.431 80 S N -0.396 115.151 115.700 -0.255 0.000 2.383 80 S HA -0.212 4.258 4.470 0.000 0.000 0.229 80 S C 1.561 176.043 174.600 -0.196 0.000 1.030 80 S CA 1.705 59.794 58.200 -0.186 0.000 1.002 80 S CB -0.231 62.886 63.200 -0.138 0.000 0.829 80 S HN 0.407 nan 8.310 nan 0.000 0.467 81 D N 0.917 121.177 120.400 -0.234 0.000 2.312 81 D HA 0.072 4.713 4.640 0.000 0.000 0.211 81 D C 1.363 177.515 176.300 -0.248 0.000 0.964 81 D CA 0.603 54.480 54.000 -0.206 0.000 0.877 81 D CB -0.179 40.517 40.800 -0.173 0.000 0.924 81 D HN 0.478 nan 8.370 nan 0.000 0.515 82 N N -0.379 118.108 118.700 -0.356 0.000 2.193 82 N HA 0.122 4.862 4.740 0.000 0.000 0.210 82 N C 0.248 175.610 175.510 -0.247 0.000 1.215 82 N CA -0.063 52.780 53.050 -0.344 0.000 0.901 82 N CB 1.838 39.977 38.487 -0.579 0.000 1.060 82 N HN 0.150 nan 8.380 nan 0.000 0.508 83 I N 1.581 122.012 120.570 -0.231 0.000 2.342 83 I HA 0.128 4.298 4.170 0.000 0.000 0.291 83 I C -0.315 175.722 176.117 -0.132 0.000 1.010 83 I CA -0.290 60.907 61.300 -0.173 0.000 1.308 83 I CB 1.002 38.901 38.000 -0.170 0.000 1.400 83 I HN -0.216 nan 8.210 nan 0.000 0.488 84 D N 7.119 127.453 120.400 -0.109 0.000 2.454 84 D HA 0.253 4.894 4.640 0.000 0.000 0.247 84 D C 0.582 176.839 176.300 -0.071 0.000 1.129 84 D CA -0.389 53.561 54.000 -0.083 0.000 0.877 84 D CB 1.307 42.064 40.800 -0.072 0.000 1.082 84 D HN 0.438 nan 8.370 nan 0.000 0.537 85 L N 2.186 123.369 121.223 -0.067 0.000 2.456 85 L HA -0.055 4.285 4.340 0.000 0.000 0.224 85 L C 1.280 178.138 176.870 -0.019 0.000 1.148 85 L CA 0.511 55.319 54.840 -0.054 0.000 0.825 85 L CB 0.088 42.114 42.059 -0.054 0.000 0.937 85 L HN 0.324 nan 8.230 nan 0.000 0.450 86 D N 0.152 120.539 120.400 -0.021 0.000 2.224 86 D HA 0.008 4.648 4.640 0.000 0.000 0.205 86 D C 1.038 177.337 176.300 -0.003 0.000 0.965 86 D CA 0.708 54.705 54.000 -0.006 0.000 0.852 86 D CB 0.137 40.922 40.800 -0.024 0.000 0.947 86 D HN 0.234 nan 8.370 nan 0.000 0.494 87 L N 0.615 121.825 121.223 -0.021 0.000 2.436 87 L HA 0.176 4.516 4.340 0.000 0.000 0.265 87 L C 0.963 177.878 176.870 0.075 0.000 1.168 87 L CA -0.338 54.481 54.840 -0.035 0.000 0.815 87 L CB 0.682 42.712 42.059 -0.048 0.000 1.109 87 L HN 0.015 nan 8.230 nan 0.000 0.462 88 H N 0.076 119.121 119.070 -0.041 0.000 2.597 88 H HA 0.104 4.660 4.556 0.001 0.000 0.370 88 H C 0.894 176.182 175.328 -0.067 0.000 1.281 88 H CA -0.216 55.806 56.048 -0.042 0.000 1.422 88 H CB 1.142 30.898 29.762 -0.012 0.000 1.524 88 H HN 0.825 nan 8.280 nan 0.000 0.607 89 A N 1.592 124.437 122.820 0.041 0.000 1.865 89 A HA -0.228 4.093 4.320 0.000 0.000 0.217 89 A C 2.172 179.741 177.584 -0.025 0.000 1.191 89 A CA 1.963 53.949 52.037 -0.087 0.000 0.623 89 A CB -0.582 18.347 19.000 -0.119 0.000 0.826 89 A HN 0.780 nan 8.150 nan 0.000 0.444 90 K N -0.601 119.826 120.400 0.045 0.000 2.032 90 K HA -0.223 4.097 4.320 0.000 0.000 0.209 90 K C 2.166 178.798 176.600 0.053 0.000 1.048 90 K CA 1.826 58.150 56.287 0.062 0.000 0.927 90 K CB -0.174 32.365 32.500 0.065 0.000 0.712 90 K HN 0.655 nan 8.250 nan 0.000 0.441 91 E N 0.090 120.313 120.200 0.039 0.000 2.072 91 E HA -0.193 4.158 4.350 0.000 0.000 0.191 91 E C 1.828 178.433 176.600 0.008 0.000 0.985 91 E CA 0.905 57.318 56.400 0.020 0.000 0.801 91 E CB 0.068 29.769 29.700 0.002 0.000 0.750 91 E HN 0.295 nan 8.360 nan 0.000 0.452 92 N N 0.660 119.350 118.700 -0.017 0.000 2.084 92 N HA -0.149 4.592 4.740 0.000 0.000 0.190 92 N C 2.022 177.531 175.510 -0.002 0.000 1.030 92 N CA 1.057 54.079 53.050 -0.047 0.000 0.849 92 N CB -0.208 38.209 38.487 -0.117 0.000 1.012 92 N HN 0.243 nan 8.380 nan 0.000 0.423 93 I N 1.147 121.735 120.570 0.030 0.000 2.226 93 I HA -0.256 3.914 4.170 0.000 0.000 0.245 93 I C 2.363 178.607 176.117 0.213 0.000 1.100 93 I CA 1.042 62.457 61.300 0.191 0.000 1.374 93 I CB -0.308 37.846 38.000 0.255 0.000 1.057 93 I HN 0.060 nan 8.210 nan 0.000 0.413 94 A N 1.100 123.999 122.820 0.132 0.000 1.883 94 A HA -0.237 4.083 4.320 0.000 0.000 0.217 94 A C 2.075 179.714 177.584 0.092 0.000 1.186 94 A CA 2.146 54.247 52.037 0.106 0.000 0.624 94 A CB -0.723 18.319 19.000 0.069 0.000 0.822 94 A HN 0.418 nan 8.150 nan 0.000 0.444 95 N N 0.235 118.972 118.700 0.062 0.000 2.084 95 N HA -0.110 4.630 4.740 0.000 0.000 0.190 95 N C 1.659 177.204 175.510 0.060 0.000 1.030 95 N CA 1.692 54.764 53.050 0.036 0.000 0.849 95 N CB -0.564 37.917 38.487 -0.011 0.000 1.012 95 N HN 0.575 nan 8.380 nan 0.000 0.423 96 I N 0.848 121.467 120.570 0.082 0.000 2.163 96 I HA -0.284 3.886 4.170 0.000 0.000 0.243 96 I C 2.377 178.678 176.117 0.306 0.000 1.085 96 I CA 1.678 63.062 61.300 0.139 0.000 1.347 96 I CB -0.719 37.417 38.000 0.227 0.000 1.044 96 I HN 0.303 nan 8.210 nan 0.000 0.408 97 T N -1.809 112.913 114.554 0.280 0.000 2.857 97 T HA -0.082 4.268 4.350 0.000 0.000 0.266 97 T C 1.768 176.574 174.700 0.176 0.000 1.048 97 T CA 0.996 63.242 62.100 0.245 0.000 1.139 97 T CB -0.491 68.489 68.868 0.185 0.000 0.874 97 T HN 0.232 nan 8.240 nan 0.000 0.455 98 N N 2.538 121.317 118.700 0.133 0.000 2.104 98 N HA 0.031 4.771 4.740 0.000 0.000 0.190 98 N C 1.292 176.879 175.510 0.129 0.000 1.024 98 N CA 1.102 54.209 53.050 0.095 0.000 0.853 98 N CB -0.635 37.889 38.487 0.061 0.000 1.008 98 N HN 0.686 nan 8.380 nan 0.000 0.424 102 E N 1.588 121.811 120.200 0.039 0.000 2.077 102 E HA -0.067 4.283 4.350 0.000 0.000 0.193 102 E C 2.164 178.772 176.600 0.013 0.000 0.989 102 E CA 1.393 57.810 56.400 0.028 0.000 0.800 102 E CB 0.011 29.742 29.700 0.053 0.000 0.746 102 E HN 0.485 nan 8.360 nan 0.000 0.452 103 L N 0.371 121.602 121.223 0.013 0.000 2.093 103 L HA -0.130 4.210 4.340 0.000 0.000 0.208 103 L C 2.540 179.369 176.870 -0.068 0.000 1.085 103 L CA 0.591 55.409 54.840 -0.037 0.000 0.755 103 L CB -0.440 41.558 42.059 -0.101 0.000 0.904 103 L HN -0.025 nan 8.230 nan 0.000 0.435 104 V N -0.768 119.120 119.914 -0.043 0.000 2.358 104 V HA -0.219 3.901 4.120 0.000 0.000 0.246 104 V C 2.418 178.475 176.094 -0.063 0.000 1.047 104 V CA 1.349 63.630 62.300 -0.032 0.000 1.035 104 V CB -0.184 31.630 31.823 -0.014 0.000 0.658 104 V HN 0.187 nan 8.190 nan 0.000 0.452 105 V N -0.361 119.517 119.914 -0.061 0.000 2.490 105 V HA -0.267 3.853 4.120 0.000 0.000 0.250 105 V C 2.163 178.230 176.094 -0.045 0.000 1.061 105 V CA 1.715 63.979 62.300 -0.061 0.000 1.064 105 V CB -0.653 31.139 31.823 -0.052 0.000 0.670 105 V HN 0.620 nan 8.190 nan 0.000 0.461 106 Q N -0.668 119.109 119.800 -0.039 0.000 2.373 106 Q HA 0.022 4.362 4.340 0.000 0.000 0.206 106 Q C 0.383 176.350 176.000 -0.055 0.000 0.942 106 Q CA 0.208 55.989 55.803 -0.036 0.000 0.953 106 Q CB -0.092 28.631 28.738 -0.025 0.000 1.022 106 Q HN 0.623 nan 8.270 nan 0.000 0.502 107 D N 1.525 121.895 120.400 -0.051 0.000 2.735 107 D HA -0.190 4.451 4.640 0.000 0.000 0.235 107 D C -1.016 175.195 176.300 -0.148 0.000 1.175 107 D CA 0.342 54.319 54.000 -0.040 0.000 0.683 107 D CB -1.052 39.756 40.800 0.013 0.000 1.008 107 D HN 0.258 nan 8.370 nan 0.000 0.416 108 N N 0.462 119.071 118.700 -0.152 0.000 2.405 108 N HA 0.022 4.763 4.740 0.000 0.000 0.260 108 N C 1.097 176.505 175.510 -0.170 0.000 1.152 108 N CA -0.007 52.906 53.050 -0.227 0.000 0.948 108 N CB 0.362 38.664 38.487 -0.308 0.000 1.111 108 N HN 0.543 nan 8.380 nan 0.000 0.485 109 H N 1.713 120.804 119.070 0.035 0.000 2.387 109 H HA -0.135 4.421 4.556 0.000 0.000 0.299 109 H C 1.941 177.371 175.328 0.170 0.000 1.090 109 H CA 1.169 57.282 56.048 0.108 0.000 1.332 109 H CB 0.116 29.967 29.762 0.148 0.000 1.386 109 H HN 0.756 nan 8.280 nan 0.000 0.516 110 W N 1.299 122.787 121.300 0.314 0.000 2.338 110 W HA -0.188 4.472 4.660 0.000 0.000 0.304 110 W C 1.496 178.198 176.519 0.306 0.000 1.212 110 W CA 0.410 57.948 57.345 0.322 0.000 1.264 110 W CB -1.046 28.585 29.460 0.285 0.000 1.142 110 W HN 0.198 nan 8.180 nan 0.000 0.512 111 L N 2.182 122.952 121.223 -0.755 0.000 2.109 111 L HA -0.066 4.275 4.340 0.000 0.000 0.207 111 L C 2.645 179.511 176.870 -0.007 0.000 1.086 111 L CA 1.927 56.316 54.840 -0.752 0.000 0.760 111 L CB -0.763 40.590 42.059 -1.177 0.000 0.910 111 L HN -0.152 nan 8.230 nan 0.000 0.437 112 K N -1.266 119.209 120.400 0.125 0.000 2.057 112 K HA -0.087 4.233 4.320 0.000 0.000 0.206 112 K C 1.940 178.719 176.600 0.298 0.000 1.050 112 K CA 1.438 57.926 56.287 0.335 0.000 0.935 112 K CB -0.305 32.415 32.500 0.366 0.000 0.715 112 K HN 0.223 nan 8.250 nan 0.000 0.439 113 V N 0.332 120.445 119.914 0.331 0.000 2.358 113 V HA -0.223 3.897 4.120 0.000 0.000 0.246 113 V C 1.944 178.299 176.094 0.436 0.000 1.047 113 V CA 1.619 64.149 62.300 0.383 0.000 1.035 113 V CB -0.488 31.621 31.823 0.477 0.000 0.658 113 V HN 0.472 nan 8.190 nan 0.000 0.452 114 W N 0.195 121.643 121.300 0.245 0.000 2.355 114 W HA -0.221 4.439 4.660 0.000 0.000 0.309 114 W C 2.180 178.684 176.519 -0.024 0.000 1.206 114 W CA 1.649 59.098 57.345 0.174 0.000 1.284 114 W CB -0.414 29.115 29.460 0.116 0.000 1.145 114 W HN 0.229 nan 8.180 nan 0.000 0.502 115 F N 1.207 121.198 119.950 0.069 0.000 2.102 115 F HA -0.195 4.332 4.527 0.000 0.000 0.298 115 F C 2.401 178.096 175.800 -0.174 0.000 1.105 115 F CA 2.350 60.162 58.000 -0.313 0.000 1.239 115 F CB -1.005 37.316 39.000 -1.132 0.000 0.991 115 F HN -0.026 nan 8.300 nan 0.000 0.474 116 E N -1.472 118.814 120.200 0.144 0.000 2.106 116 E HA -0.250 4.100 4.350 0.000 0.000 0.192 116 E C 2.128 178.727 176.600 -0.002 0.000 0.984 116 E CA 0.899 57.396 56.400 0.162 0.000 0.806 116 E CB -0.439 29.360 29.700 0.165 0.000 0.750 116 E HN 0.439 nan 8.360 nan 0.000 0.458 117 W N 1.868 123.021 121.300 -0.245 0.000 2.363 117 W HA -0.146 4.514 4.660 0.000 0.000 0.296 117 W C 2.586 178.580 176.519 -0.874 0.000 1.212 117 W CA 1.965 59.072 57.345 -0.396 0.000 1.260 117 W CB -0.446 28.858 29.460 -0.260 0.000 1.131 117 W HN 0.082 nan 8.180 nan 0.000 0.530 118 S N 0.150 115.192 115.700 -1.097 0.000 2.442 118 S HA -0.063 4.407 4.470 0.000 0.000 0.236 118 S C 1.755 175.945 174.600 -0.683 0.000 1.007 118 S CA 1.226 58.441 58.200 -1.641 0.000 0.965 118 S CB -0.494 61.806 63.200 -1.499 0.000 0.773 118 S HN 0.109 nan 8.310 nan 0.000 0.504 119 A N 0.854 123.436 122.820 -0.397 0.000 2.308 119 A HA 0.480 4.801 4.320 0.000 0.000 0.217 119 A C 1.070 178.512 177.584 -0.237 0.000 1.216 119 A CA 0.155 51.973 52.037 -0.364 0.000 0.864 119 A CB -0.389 18.266 19.000 -0.575 0.000 0.902 119 A HN 0.484 nan 8.150 nan 0.000 0.499 120 S N 0.464 116.074 115.700 -0.151 0.000 2.562 120 S HA 0.235 4.706 4.470 0.000 0.000 0.281 120 S C 1.253 175.861 174.600 0.013 0.000 1.333 120 S CA 0.649 58.825 58.200 -0.039 0.000 1.052 120 S CB 0.459 63.675 63.200 0.027 0.000 0.884 120 S HN 0.640 nan 8.310 nan 0.000 0.506 121 T N 1.744 116.312 114.554 0.024 0.000 3.129 121 T HA 0.345 4.695 4.350 0.000 0.000 0.267 121 T C 0.350 175.186 174.700 0.227 0.000 1.018 121 T CA -0.493 61.623 62.100 0.027 0.000 0.903 121 T CB -0.015 68.816 68.868 -0.061 0.000 1.067 121 T HN 0.438 nan 8.240 nan 0.000 0.549 122 R N 1.984 122.638 120.500 0.257 0.000 2.347 122 R HA 0.295 4.635 4.340 0.000 0.000 0.304 122 R C 0.923 177.345 176.300 0.204 0.000 1.072 122 R CA -0.320 55.882 56.100 0.171 0.000 0.980 122 R CB 0.261 30.598 30.300 0.061 0.000 0.986 122 R HN 0.021 nan 8.270 nan 0.000 0.448 123 D N 2.021 122.503 120.400 0.136 0.000 2.172 123 D HA -0.210 4.431 4.640 0.000 0.000 0.196 123 D C 0.992 177.202 176.300 -0.150 0.000 0.999 123 D CA 1.589 55.627 54.000 0.065 0.000 0.856 123 D CB 0.427 41.259 40.800 0.053 0.000 0.934 123 D HN 0.705 nan 8.370 nan 0.000 0.453 124 E N -0.426 119.715 120.200 -0.099 0.000 2.474 124 E HA 0.013 4.363 4.350 0.000 0.000 0.195 124 E C 1.343 177.877 176.600 -0.110 0.000 1.039 124 E CA 0.177 56.506 56.400 -0.119 0.000 0.881 124 E CB 0.378 30.045 29.700 -0.055 0.000 0.970 124 E HN 0.207 nan 8.360 nan 0.000 0.486 125 V N 0.671 120.525 119.914 -0.100 0.000 2.950 125 V HA -0.024 4.096 4.120 0.000 0.000 0.231 125 V C 2.321 178.496 176.094 0.134 0.000 1.205 125 V CA 0.733 63.065 62.300 0.053 0.000 1.239 125 V CB -0.797 31.059 31.823 0.055 0.000 1.050 125 V HN 0.453 nan 8.190 nan 0.000 0.498 126 W N 1.675 123.047 121.300 0.119 0.000 2.325 126 W HA -0.078 4.582 4.660 0.000 0.000 0.299 126 W C -0.783 175.817 176.519 0.135 0.000 1.215 126 W CA 1.593 59.013 57.345 0.124 0.000 1.244 126 W CB -2.618 26.858 29.460 0.027 0.000 1.140 126 W HN 0.375 nan 8.180 nan 0.000 0.523 127 P HA -0.197 nan 4.420 nan 0.000 0.216 127 P C 2.131 179.343 177.300 -0.146 0.000 1.150 127 P CA 1.684 64.462 63.100 -0.536 0.000 0.837 127 P CB -0.389 30.821 31.700 -0.817 0.000 0.786 128 L N -1.632 119.532 121.223 -0.098 0.000 2.156 128 L HA -0.025 4.315 4.340 0.000 0.000 0.208 128 L C 2.157 178.974 176.870 -0.088 0.000 1.095 128 L CA 1.463 56.266 54.840 -0.062 0.000 0.770 128 L CB -1.444 40.606 42.059 -0.014 0.000 0.914 128 L HN -0.143 nan 8.230 nan 0.000 0.439 129 F N -0.755 119.104 119.950 -0.153 0.000 2.075 129 F HA -0.201 4.326 4.527 0.000 0.000 0.297 129 F C 2.189 177.891 175.800 -0.163 0.000 1.113 129 F CA 2.070 59.895 58.000 -0.292 0.000 1.218 129 F CB -0.500 38.345 39.000 -0.259 0.000 0.984 129 F HN -0.109 nan 8.300 nan 0.000 0.472 130 V N 0.514 120.492 119.914 0.107 0.000 2.392 130 V HA -0.337 3.783 4.120 0.000 0.000 0.249 130 V C 2.613 178.656 176.094 -0.084 0.000 1.059 130 V CA 2.461 64.808 62.300 0.079 0.000 1.051 130 V CB -1.272 30.727 31.823 0.292 0.000 0.658 130 V HN 0.691 nan 8.190 nan 0.000 0.455 131 T N -3.625 110.876 114.554 -0.090 0.000 2.937 131 T HA -0.137 4.213 4.350 0.000 0.000 0.260 131 T C 1.772 176.378 174.700 -0.156 0.000 1.051 131 T CA 1.635 63.677 62.100 -0.097 0.000 1.141 131 T CB -0.478 68.350 68.868 -0.066 0.000 0.879 131 T HN 0.424 nan 8.240 nan 0.000 0.459 132 T N 2.178 116.588 114.554 -0.240 0.000 2.867 132 T HA 0.007 4.357 4.350 0.000 0.000 0.268 132 T C 1.755 176.272 174.700 -0.306 0.000 1.057 132 T CA 1.272 63.215 62.100 -0.262 0.000 1.136 132 T CB -0.529 68.157 68.868 -0.304 0.000 0.874 132 T HN 0.429 nan 8.240 nan 0.000 0.466 133 N N 0.643 119.047 118.700 -0.494 0.000 2.434 133 N HA 0.086 4.826 4.740 0.000 0.000 0.196 133 N C 1.562 176.982 175.510 -0.151 0.000 1.183 133 N CA -0.085 52.717 53.050 -0.412 0.000 0.849 133 N CB -0.030 37.918 38.487 -0.900 0.000 0.992 133 N HN 0.122 nan 8.380 nan 0.000 0.460 134 R N -0.729 119.704 120.500 -0.112 0.000 2.083 134 R HA -0.043 4.297 4.340 0.000 0.000 0.237 134 R C 1.525 177.831 176.300 0.011 0.000 1.137 134 R CA 2.087 58.166 56.100 -0.035 0.000 0.951 134 R CB -0.777 29.503 30.300 -0.034 0.000 0.851 134 R HN 0.139 nan 8.270 nan 0.000 0.434 135 T N 0.097 114.656 114.554 0.008 0.000 2.821 135 T HA -0.060 4.291 4.350 0.000 0.000 0.267 135 T C 1.375 176.117 174.700 0.070 0.000 1.046 135 T CA 1.694 63.812 62.100 0.029 0.000 1.139 135 T CB -0.359 68.515 68.868 0.010 0.000 0.871 135 T HN 0.471 nan 8.240 nan 0.000 0.454 136 N N 0.869 119.640 118.700 0.118 0.000 2.084 136 N HA -0.147 4.593 4.740 0.000 0.000 0.190 136 N C 2.082 177.740 175.510 0.247 0.000 1.030 136 N CA 0.996 54.183 53.050 0.229 0.000 0.849 136 N CB -0.151 38.578 38.487 0.404 0.000 1.012 136 N HN 0.457 nan 8.380 nan 0.000 0.423 137 Q N 1.190 121.112 119.800 0.203 0.000 2.084 137 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 137 Q C 2.008 178.098 176.000 0.149 0.000 0.978 137 Q CA 1.134 57.052 55.803 0.193 0.000 0.844 137 Q CB -0.049 28.766 28.738 0.128 0.000 0.898 137 Q HN 0.404 nan 8.270 nan 0.000 0.426 138 L N 0.230 121.514 121.223 0.102 0.000 2.046 138 L HA -0.202 4.138 4.340 0.000 0.000 0.208 138 L C 2.482 179.394 176.870 0.070 0.000 1.077 138 L CA 0.570 55.456 54.840 0.076 0.000 0.747 138 L CB -0.455 41.633 42.059 0.049 0.000 0.896 138 L HN 0.350 nan 8.230 nan 0.000 0.432 139 L N -0.604 120.660 121.223 0.070 0.000 2.083 139 L HA -0.160 4.180 4.340 0.000 0.000 0.209 139 L C 2.301 179.187 176.870 0.027 0.000 1.083 139 L CA 1.616 56.478 54.840 0.037 0.000 0.752 139 L CB -0.324 41.752 42.059 0.030 0.000 0.899 139 L HN -0.060 nan 8.230 nan 0.000 0.433 140 V N -0.781 119.187 119.914 0.090 0.000 2.379 140 V HA -0.267 3.854 4.120 0.000 0.000 0.245 140 V C 2.490 178.671 176.094 0.145 0.000 1.044 140 V CA 1.665 64.005 62.300 0.066 0.000 1.036 140 V CB -0.618 31.331 31.823 0.210 0.000 0.664 140 V HN 0.517 nan 8.190 nan 0.000 0.453 141 Q N 0.260 120.173 119.800 0.187 0.000 2.112 141 Q HA -0.195 4.145 4.340 0.000 0.000 0.206 141 Q C 1.386 177.469 176.000 0.138 0.000 0.987 141 Q CA 1.455 57.376 55.803 0.198 0.000 0.858 141 Q CB -0.278 28.542 28.738 0.137 0.000 0.905 141 Q HN 0.694 nan 8.270 nan 0.000 0.420 145 I N 0.623 121.280 120.570 0.146 0.000 2.179 145 I HA -0.283 3.887 4.170 0.000 0.000 0.242 145 I C 2.238 178.385 176.117 0.050 0.000 1.088 145 I CA 1.482 62.836 61.300 0.090 0.000 1.357 145 I CB -0.257 37.779 38.000 0.061 0.000 1.051 145 I HN -0.020 nan 8.210 nan 0.000 0.409 146 K N 1.139 121.546 120.400 0.012 0.000 2.044 146 K HA -0.176 4.144 4.320 0.000 0.000 0.210 146 K C 2.162 178.744 176.600 -0.030 0.000 1.049 146 K CA 1.817 58.092 56.287 -0.020 0.000 0.927 146 K CB -0.752 31.719 32.500 -0.047 0.000 0.713 146 K HN 0.355 nan 8.250 nan 0.000 0.443 147 A N 0.536 123.344 122.820 -0.019 0.000 1.883 147 A HA -0.179 4.141 4.320 0.000 0.000 0.217 147 A C 2.267 179.890 177.584 0.065 0.000 1.186 147 A CA 1.746 53.789 52.037 0.009 0.000 0.624 147 A CB -0.736 18.307 19.000 0.072 0.000 0.822 147 A HN 0.256 nan 8.150 nan 0.000 0.444 148 I N -0.429 120.205 120.570 0.107 0.000 2.179 148 I HA -0.272 3.899 4.170 0.000 0.000 0.242 148 I C 2.515 178.668 176.117 0.060 0.000 1.088 148 I CA 1.718 63.085 61.300 0.111 0.000 1.357 148 I CB -0.390 37.684 38.000 0.124 0.000 1.051 148 I HN 0.430 nan 8.210 nan 0.000 0.409 149 E N 0.345 120.566 120.200 0.035 0.000 2.110 149 E HA -0.209 4.141 4.350 0.000 0.000 0.193 149 E C 1.822 178.420 176.600 -0.004 0.000 0.988 149 E CA 0.923 57.331 56.400 0.014 0.000 0.804 149 E CB -0.002 29.702 29.700 0.007 0.000 0.745 149 E HN 0.295 nan 8.360 nan 0.000 0.458 150 R N -0.635 119.850 120.500 -0.025 0.000 2.317 150 R HA 0.133 4.474 4.340 0.000 0.000 0.208 150 R C 1.042 177.324 176.300 -0.030 0.000 0.914 150 R CA 0.554 56.621 56.100 -0.055 0.000 1.060 150 R CB -0.005 30.204 30.300 -0.152 0.000 1.015 150 R HN 0.250 nan 8.270 nan 0.000 0.498 151 G N 0.915 109.719 108.800 0.007 0.000 2.203 151 G HA2 -0.372 3.589 3.960 0.000 0.000 0.263 151 G HA3 -0.372 3.589 3.960 0.000 0.000 0.263 151 G C 0.664 175.615 174.900 0.085 0.000 1.012 151 G CA 0.767 45.887 45.100 0.034 0.000 0.749 151 G HN 0.474 nan 8.290 nan 0.000 0.512 152 E N -0.959 119.285 120.200 0.073 0.000 2.153 152 E HA 0.111 4.461 4.350 0.000 0.000 0.194 152 E C 1.556 178.306 176.600 0.250 0.000 0.988 152 E CA 1.274 57.753 56.400 0.130 0.000 0.811 152 E CB 0.020 29.737 29.700 0.028 0.000 0.746 152 E HN 1.001 nan 8.360 nan 0.000 0.466 153 V N -2.043 118.011 119.914 0.233 0.000 3.046 153 V HA 0.328 4.448 4.120 0.000 0.000 0.316 153 V C 0.195 176.468 176.094 0.298 0.000 1.104 153 V CA -1.887 60.600 62.300 0.313 0.000 1.006 153 V CB 1.425 33.395 31.823 0.246 0.000 1.058 153 V HN 0.230 nan 8.190 nan 0.000 0.440 154 C N 3.724 123.243 119.300 0.365 0.000 2.378 154 C HA 0.094 4.554 4.460 0.000 0.000 0.395 154 C C 1.526 176.588 174.990 0.122 0.000 1.476 154 C CA 0.923 60.043 59.018 0.169 0.000 1.541 154 C CB -1.240 26.520 27.740 0.032 0.000 2.524 154 C HN 1.194 nan 8.230 nan 0.000 0.595 155 D N 2.786 123.211 120.400 0.041 0.000 2.349 155 D HA -0.027 4.613 4.640 0.000 0.000 0.224 155 D C 1.256 177.564 176.300 0.013 0.000 1.029 155 D CA 0.719 54.744 54.000 0.042 0.000 0.879 155 D CB -0.232 40.581 40.800 0.022 0.000 0.906 155 D HN 0.714 nan 8.370 nan 0.000 0.528 156 Q N -0.157 119.614 119.800 -0.049 0.000 2.319 156 Q HA 0.059 4.399 4.340 0.000 0.000 0.202 156 Q C 0.202 176.155 176.000 -0.079 0.000 0.896 156 Q CA 0.045 55.805 55.803 -0.073 0.000 0.942 156 Q CB -0.073 28.600 28.738 -0.108 0.000 1.083 156 Q HN 0.524 nan 8.270 nan 0.000 0.510 157 H N 2.178 121.262 119.070 0.023 0.000 2.757 157 H HA 0.080 4.636 4.556 0.000 0.000 0.370 157 H C 0.638 175.972 175.328 0.011 0.000 1.172 157 H CA 0.459 56.515 56.048 0.014 0.000 1.426 157 H CB 0.657 30.430 29.762 0.018 0.000 1.438 157 H HN 0.213 nan 8.280 nan 0.000 0.612 158 N N 1.995 120.786 118.700 0.151 0.000 2.314 158 N HA 0.139 4.879 4.740 0.000 0.000 0.304 158 N C -2.537 172.999 175.510 0.043 0.000 1.073 158 N CA -1.854 51.245 53.050 0.081 0.000 0.822 158 N CB 2.621 41.140 38.487 0.054 0.000 1.280 158 N HN 0.096 nan 8.380 nan 0.000 0.489 159 P HA -0.071 nan 4.420 nan 0.000 0.218 159 P C 0.678 177.996 177.300 0.030 0.000 1.149 159 P CA 1.321 64.463 63.100 0.070 0.000 0.817 159 P CB 0.464 32.236 31.700 0.120 0.000 0.785 160 E N 0.028 120.248 120.200 0.033 0.000 2.028 160 E HA -0.157 4.193 4.350 0.000 0.000 0.191 160 E C 1.816 178.415 176.600 -0.002 0.000 0.988 160 E CA 1.311 57.731 56.400 0.033 0.000 0.799 160 E CB -0.966 28.755 29.700 0.034 0.000 0.755 160 E HN 0.204 nan 8.360 nan 0.000 0.447 161 D N 0.068 120.454 120.400 -0.024 0.000 2.117 161 D HA -0.111 4.529 4.640 0.000 0.000 0.197 161 D C 1.920 178.144 176.300 -0.127 0.000 0.987 161 D CA 0.777 54.750 54.000 -0.044 0.000 0.829 161 D CB -0.129 40.661 40.800 -0.018 0.000 0.961 161 D HN 0.134 nan 8.370 nan 0.000 0.460 162 L N 0.337 121.401 121.223 -0.264 0.000 2.093 162 L HA -0.069 4.271 4.340 0.000 0.000 0.208 162 L C 2.464 178.959 176.870 -0.625 0.000 1.085 162 L CA 0.888 55.355 54.840 -0.623 0.000 0.755 162 L CB -0.423 40.986 42.059 -1.084 0.000 0.904 162 L HN -0.019 nan 8.230 nan 0.000 0.435 163 A N 0.354 123.013 122.820 -0.268 0.000 1.902 163 A HA -0.204 4.116 4.320 0.000 0.000 0.217 163 A C 2.067 179.816 177.584 0.276 0.000 1.181 163 A CA 1.745 53.886 52.037 0.172 0.000 0.623 163 A CB -0.505 18.637 19.000 0.237 0.000 0.818 163 A HN 0.416 nan 8.150 nan 0.000 0.443 164 N N -0.266 118.511 118.700 0.129 0.000 2.188 164 N HA -0.130 4.610 4.740 0.000 0.000 0.184 164 N C 1.648 177.248 175.510 0.150 0.000 1.018 164 N CA 1.491 54.624 53.050 0.138 0.000 0.858 164 N CB -0.500 38.015 38.487 0.046 0.000 0.989 164 N HN 0.442 nan 8.380 nan 0.000 0.426 165 L N 0.542 121.806 121.223 0.067 0.000 2.017 165 L HA -0.085 4.256 4.340 0.000 0.000 0.208 165 L C 2.132 179.098 176.870 0.161 0.000 1.073 165 L CA 1.366 56.240 54.840 0.057 0.000 0.745 165 L CB -1.023 41.012 42.059 -0.040 0.000 0.894 165 L HN 0.038 nan 8.230 nan 0.000 0.432 166 F N 0.102 120.115 119.950 0.106 0.000 2.063 166 F HA -0.350 4.177 4.527 0.000 0.000 0.298 166 F C 2.631 178.628 175.800 0.329 0.000 1.109 166 F CA 2.407 60.577 58.000 0.283 0.000 1.212 166 F CB -0.821 38.468 39.000 0.482 0.000 0.973 166 F HN 0.444 nan 8.300 nan 0.000 0.480 167 H N -0.345 118.829 119.070 0.174 0.000 2.352 167 H HA -0.034 4.522 4.556 0.001 0.000 0.299 167 H C 2.448 177.847 175.328 0.119 0.000 1.097 167 H CA 1.948 58.067 56.048 0.119 0.000 1.311 167 H CB -0.954 28.947 29.762 0.232 0.000 1.377 167 H HN 0.371 nan 8.280 nan 0.000 0.504 168 G N 0.205 109.076 108.800 0.119 0.000 2.440 168 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 168 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 168 G C 1.783 176.713 174.900 0.051 0.000 1.154 168 G CA 1.116 46.255 45.100 0.065 0.000 0.767 168 G HN 0.469 nan 8.290 nan 0.000 0.552 169 I N 0.219 120.811 120.570 0.037 0.000 2.252 169 I HA -0.155 4.016 4.170 0.000 0.000 0.245 169 I C 2.820 178.970 176.117 0.056 0.000 1.102 169 I CA 0.524 61.871 61.300 0.078 0.000 1.385 169 I CB -0.200 37.873 38.000 0.121 0.000 1.064 169 I HN 0.183 nan 8.210 nan 0.000 0.414 170 C N -0.313 118.939 119.300 -0.080 0.000 2.413 170 C HA -0.247 4.213 4.460 0.000 0.000 0.276 170 C C 2.750 177.689 174.990 -0.086 0.000 1.248 170 C CA 0.799 59.785 59.018 -0.054 0.000 1.742 170 C CB -1.057 26.649 27.740 -0.056 0.000 2.017 170 C HN 0.506 nan 8.230 nan 0.000 0.481 171 Y N 1.197 121.378 120.300 -0.198 0.000 2.165 171 Y HA -0.214 4.337 4.550 0.001 0.000 0.286 171 Y C 2.868 178.701 175.900 -0.112 0.000 1.155 171 Y CA 2.045 59.992 58.100 -0.255 0.000 1.164 171 Y CB -0.390 37.960 38.460 -0.183 0.000 0.978 171 Y HN 0.332 nan 8.280 nan 0.000 0.513 172 S N -0.294 115.457 115.700 0.085 0.000 2.368 172 S HA -0.176 4.295 4.470 0.000 0.000 0.225 172 S C 2.003 176.587 174.600 -0.027 0.000 1.030 172 S CA 1.566 59.814 58.200 0.080 0.000 0.999 172 S CB -0.577 62.726 63.200 0.172 0.000 0.844 172 S HN 0.515 nan 8.310 nan 0.000 0.459 173 L N 0.144 121.345 121.223 -0.038 0.000 2.046 173 L HA -0.016 4.325 4.340 0.000 0.000 0.208 173 L C 2.366 179.111 176.870 -0.208 0.000 1.077 173 L CA 1.626 56.395 54.840 -0.118 0.000 0.747 173 L CB -0.753 41.255 42.059 -0.085 0.000 0.896 173 L HN 0.397 nan 8.230 nan 0.000 0.432 174 F N 0.742 120.393 119.950 -0.499 0.000 2.065 174 F HA -0.254 4.273 4.527 0.001 0.000 0.298 174 F C 2.262 177.739 175.800 -0.537 0.000 1.112 174 F CA 1.899 59.478 58.000 -0.701 0.000 1.212 174 F CB -0.553 37.541 39.000 -1.510 0.000 0.975 174 F HN -0.245 nan 8.300 nan 0.000 0.476 175 V N 0.772 120.248 119.914 -0.729 0.000 2.295 175 V HA -0.334 3.786 4.120 0.000 0.000 0.246 175 V C 2.397 178.232 176.094 -0.433 0.000 1.049 175 V CA 2.357 64.276 62.300 -0.635 0.000 1.024 175 V CB -0.937 30.707 31.823 -0.298 0.000 0.648 175 V HN 0.451 nan 8.190 nan 0.000 0.447 176 Q N -0.090 119.534 119.800 -0.293 0.000 2.084 176 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 176 Q C 2.408 178.264 176.000 -0.239 0.000 0.978 176 Q CA 1.742 57.416 55.803 -0.215 0.000 0.844 176 Q CB -0.458 28.188 28.738 -0.153 0.000 0.898 176 Q HN 0.673 nan 8.270 nan 0.000 0.426 177 A N 1.247 123.895 122.820 -0.287 0.000 2.024 177 A HA -0.211 4.110 4.320 0.000 0.000 0.220 177 A C 1.565 178.980 177.584 -0.282 0.000 1.164 177 A CA 1.700 53.585 52.037 -0.254 0.000 0.643 177 A CB -0.513 18.351 19.000 -0.227 0.000 0.806 177 A HN 0.339 nan 8.150 nan 0.000 0.451 178 N N -0.899 117.555 118.700 -0.410 0.000 2.512 178 N HA -0.010 4.731 4.740 0.000 0.000 0.183 178 N C 1.386 176.762 175.510 -0.224 0.000 1.073 178 N CA 0.678 53.518 53.050 -0.350 0.000 0.911 178 N CB -0.008 38.183 38.487 -0.493 0.000 0.964 178 N HN 0.490 nan 8.380 nan 0.000 0.447 179 R N -1.413 118.967 120.500 -0.201 0.000 2.437 179 R HA 0.219 4.560 4.340 0.000 0.000 0.257 179 R C -0.124 176.110 176.300 -0.109 0.000 0.927 179 R CA 0.133 56.148 56.100 -0.141 0.000 1.078 179 R CB 1.032 31.252 30.300 -0.134 0.000 1.161 179 R HN -0.051 nan 8.270 nan 0.000 0.529 180 T N -1.102 113.384 114.554 -0.112 0.000 2.894 180 T HA 0.226 4.576 4.350 0.000 0.000 0.309 180 T C -0.457 174.195 174.700 -0.080 0.000 1.208 180 T CA -0.752 61.296 62.100 -0.087 0.000 1.016 180 T CB 1.423 70.241 68.868 -0.083 0.000 1.192 180 T HN -0.051 nan 8.240 nan 0.000 0.491 181 N N 2.247 120.910 118.700 -0.062 0.000 2.336 181 N HA 0.048 4.789 4.740 0.000 0.000 0.189 181 N C 0.057 175.537 175.510 -0.049 0.000 1.113 181 N CA -0.017 53.001 53.050 -0.053 0.000 0.858 181 N CB 0.194 38.657 38.487 -0.040 0.000 0.970 181 N HN 0.477 nan 8.380 nan 0.000 0.471 182 N N 1.788 120.457 118.700 -0.053 0.000 2.521 182 N HA 0.025 4.765 4.740 0.000 0.000 0.236 182 N C 1.056 176.536 175.510 -0.049 0.000 1.067 182 N CA 0.109 53.132 53.050 -0.045 0.000 0.939 182 N CB 0.833 39.294 38.487 -0.044 0.000 1.201 182 N HN 0.142 nan 8.380 nan 0.000 0.511 183 T N 0.116 114.646 114.554 -0.040 0.000 2.867 183 T HA -0.081 4.269 4.350 0.000 0.000 0.268 183 T C 1.854 176.533 174.700 -0.036 0.000 1.057 183 T CA 0.970 63.047 62.100 -0.037 0.000 1.136 183 T CB -0.001 68.853 68.868 -0.024 0.000 0.874 183 T HN 0.345 nan 8.240 nan 0.000 0.466 184 A N 1.964 124.766 122.820 -0.031 0.000 1.877 184 A HA -0.087 4.234 4.320 0.000 0.000 0.216 184 A C 2.309 179.870 177.584 -0.038 0.000 1.186 184 A CA 1.681 53.701 52.037 -0.029 0.000 0.620 184 A CB -0.762 18.224 19.000 -0.022 0.000 0.822 184 A HN 0.621 nan 8.150 nan 0.000 0.443 185 E N -0.293 119.880 120.200 -0.045 0.000 2.110 185 E HA -0.126 4.224 4.350 0.000 0.000 0.193 185 E C 1.936 178.489 176.600 -0.079 0.000 0.988 185 E CA 1.119 57.487 56.400 -0.055 0.000 0.804 185 E CB -0.250 29.418 29.700 -0.052 0.000 0.745 185 E HN 0.633 nan 8.360 nan 0.000 0.458 186 L N 0.464 121.636 121.223 -0.084 0.000 2.056 186 L HA -0.166 4.174 4.340 0.000 0.000 0.207 186 L C 2.452 179.258 176.870 -0.107 0.000 1.078 186 L CA 0.886 55.660 54.840 -0.112 0.000 0.749 186 L CB -0.284 41.716 42.059 -0.099 0.000 0.901 186 L HN 0.059 nan 8.230 nan 0.000 0.433 187 S N -0.162 115.498 115.700 -0.067 0.000 2.370 187 S HA -0.251 4.219 4.470 0.000 0.000 0.226 187 S C 1.953 176.520 174.600 -0.055 0.000 1.033 187 S CA 1.607 59.778 58.200 -0.047 0.000 1.011 187 S CB -0.237 62.949 63.200 -0.024 0.000 0.852 187 S HN 0.341 nan 8.310 nan 0.000 0.457 188 K N 0.722 121.088 120.400 -0.058 0.000 2.097 188 K HA -0.015 4.306 4.320 0.000 0.000 0.205 188 K C 2.029 178.582 176.600 -0.080 0.000 1.050 188 K CA 0.749 57.007 56.287 -0.049 0.000 0.938 188 K CB -0.234 32.243 32.500 -0.038 0.000 0.718 188 K HN 0.155 nan 8.250 nan 0.000 0.442 189 L N 0.786 121.921 121.223 -0.147 0.000 2.083 189 L HA -0.145 4.196 4.340 0.000 0.000 0.209 189 L C 1.981 178.624 176.870 -0.379 0.000 1.083 189 L CA 1.293 55.958 54.840 -0.291 0.000 0.752 189 L CB -0.368 41.457 42.059 -0.391 0.000 0.899 189 L HN 0.020 nan 8.230 nan 0.000 0.433 190 V N -1.062 118.709 119.914 -0.238 0.000 2.231 190 V HA -0.351 3.770 4.120 0.000 0.000 0.248 190 V C 2.532 178.629 176.094 0.006 0.000 1.054 190 V CA 2.056 64.293 62.300 -0.104 0.000 1.015 190 V CB -0.991 30.814 31.823 -0.030 0.000 0.638 190 V HN 0.501 nan 8.190 nan 0.000 0.444 191 S N 0.112 115.814 115.700 0.004 0.000 2.359 191 S HA -0.242 4.228 4.470 0.000 0.000 0.223 191 S C 2.202 176.841 174.600 0.064 0.000 1.039 191 S CA 1.877 60.098 58.200 0.035 0.000 1.042 191 S CB -0.507 62.704 63.200 0.018 0.000 0.915 191 S HN 0.608 nan 8.310 nan 0.000 0.439 192 S N 0.497 116.230 115.700 0.055 0.000 2.368 192 S HA -0.169 4.302 4.470 0.000 0.000 0.226 192 S C 1.617 176.349 174.600 0.220 0.000 1.044 192 S CA 1.555 59.820 58.200 0.110 0.000 1.062 192 S CB -0.674 62.585 63.200 0.098 0.000 0.931 192 S HN 0.576 nan 8.310 nan 0.000 0.440 193 Y N 1.265 121.576 120.300 0.019 0.000 2.128 193 Y HA -0.139 4.412 4.550 0.000 0.000 0.284 193 Y C 2.313 178.231 175.900 0.031 0.000 1.154 193 Y CA 0.719 58.834 58.100 0.025 0.000 1.149 193 Y CB -0.310 38.169 38.460 0.032 0.000 0.976 193 Y HN 0.173 nan 8.280 nan 0.000 0.505 194 L N -0.449 120.904 121.223 0.216 0.000 2.131 194 L HA -0.174 4.167 4.340 0.000 0.000 0.210 194 L C 0.590 177.502 176.870 0.070 0.000 1.092 194 L CA 0.504 55.423 54.840 0.132 0.000 0.759 194 L CB -0.575 41.557 42.059 0.121 0.000 0.903 194 L HN 0.174 nan 8.230 nan 0.000 0.435 198 C N 3.032 122.287 119.300 -0.074 0.000 2.518 198 C HA 0.448 4.908 4.460 0.000 0.000 0.456 198 C C 0.340 175.190 174.990 -0.234 0.000 1.016 198 C CA -0.128 58.800 59.018 -0.151 0.000 1.210 198 C CB -2.255 25.555 27.740 0.116 0.000 1.542 198 C HN 0.276 nan 8.230 nan 0.000 0.545 199 I N 1.779 122.095 120.570 -0.423 0.000 2.465 199 I HA 0.463 4.633 4.170 0.000 0.000 0.291 199 I C -0.688 175.141 176.117 -0.479 0.000 1.014 199 I CA -0.537 60.612 61.300 -0.251 0.000 1.093 199 I CB 1.310 39.278 38.000 -0.054 0.000 1.267 199 I HN 0.339 nan 8.210 nan 0.000 0.431 200 Y N 3.806 124.147 120.300 0.069 0.000 2.485 200 Y HA 0.433 4.983 4.550 0.000 0.000 0.345 200 Y C 0.031 175.969 175.900 0.064 0.000 0.998 200 Y CA -0.942 57.194 58.100 0.060 0.000 1.059 200 Y CB 1.713 40.203 38.460 0.051 0.000 1.234 200 Y HN 0.393 nan 8.280 nan 0.000 0.461 201 K N 3.368 123.895 120.400 0.212 0.000 2.234 201 K HA 0.424 4.744 4.320 0.000 0.000 0.282 201 K C -0.541 176.162 176.600 0.173 0.000 1.039 201 K CA -0.556 55.833 56.287 0.170 0.000 0.928 201 K CB 0.515 33.090 32.500 0.124 0.000 1.039 201 K HN 0.647 nan 8.250 nan 0.000 0.470 202 R N 0.000 120.631 120.500 0.218 0.000 2.786 202 R HA 0.000 4.340 4.340 0.000 0.000 0.208 202 R CA 0.000 56.224 56.100 0.207 0.000 0.921 202 R CB 0.000 30.366 30.300 0.111 0.000 0.687 202 R HN 0.000 nan 8.270 nan 0.000 0.535