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 1sth_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTVKL MYKGQPMTFR LLLVDTPETK HPKKGVEKYG DATA SEQUENCE PEASAFTKKM VENAKKIEVE FDKGQRTDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYVY KPNNTHEQHL RKSEAQAKKE KLNIWS 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.658 176.600 0.097 0.000 0.988 6 K CA 0.000 56.320 56.287 0.055 0.000 0.838 6 K CB 0.000 nan 32.500 nan 0.000 1.064 7 L N 2.132 123.435 121.223 0.133 0.000 2.439 7 L HA 0.662 4.992 4.340 -0.016 0.000 0.259 7 L C 0.201 177.238 176.870 0.278 0.000 1.129 7 L CA -1.167 53.806 54.840 0.221 0.000 0.803 7 L CB 1.237 43.423 42.059 0.212 0.000 1.161 7 L HN 1.034 nan 8.230 nan 0.000 0.462 8 H N -0.491 118.652 119.070 0.121 0.000 2.930 8 H HA 0.446 4.992 4.556 -0.016 0.000 0.371 8 H C -1.465 173.913 175.328 0.084 0.000 1.169 8 H CA -1.300 54.795 56.048 0.080 0.000 1.157 8 H CB 0.988 30.799 29.762 0.081 0.000 1.789 8 H HN 0.391 nan 8.280 nan 0.000 0.547 9 K N 1.747 122.106 120.400 -0.068 0.000 2.218 9 K HA 0.301 4.612 4.320 -0.016 0.000 0.276 9 K C -0.265 176.230 176.600 -0.176 0.000 1.022 9 K CA -0.258 55.936 56.287 -0.155 0.000 0.946 9 K CB 1.112 33.491 32.500 -0.201 0.000 1.000 9 K HN 0.596 nan 8.250 nan 0.000 0.468 10 E N 2.514 122.633 120.200 -0.136 0.000 2.288 10 E HA 0.297 4.637 4.350 -0.016 0.000 0.268 10 E C -2.578 174.038 176.600 0.027 0.000 0.885 10 E CA -2.425 53.963 56.400 -0.020 0.000 0.767 10 E CB 1.902 31.672 29.700 0.116 0.000 1.220 10 E HN 0.288 nan 8.360 nan 0.000 0.427 11 P HA 0.168 nan 4.420 nan 0.000 0.271 11 P C -1.351 175.997 177.300 0.081 0.000 1.218 11 P CA -0.024 63.098 63.100 0.036 0.000 0.780 11 P CB 0.822 32.537 31.700 0.024 0.000 0.901 12 A N 1.557 124.399 122.820 0.037 0.000 2.594 12 A HA 0.759 5.069 4.320 -0.016 0.000 0.291 12 A C -1.046 176.546 177.584 0.013 0.000 1.105 12 A CA -0.417 51.652 52.037 0.053 0.000 0.694 12 A CB 1.062 20.042 19.000 -0.033 0.000 1.291 12 A HN 0.383 nan 8.150 nan 0.000 0.410 13 T N 1.799 116.370 114.554 0.028 0.000 2.807 13 T HA 0.451 4.791 4.350 -0.016 0.000 0.279 13 T C -0.214 174.497 174.700 0.018 0.000 0.993 13 T CA -0.372 61.739 62.100 0.019 0.000 0.970 13 T CB 0.979 69.863 68.868 0.027 0.000 0.950 13 T HN 0.571 nan 8.240 nan 0.000 0.441 14 L N 4.822 126.048 121.223 0.005 0.000 2.499 14 L HA 0.262 4.593 4.340 -0.016 0.000 0.273 14 L C 0.457 177.342 176.870 0.024 0.000 1.195 14 L CA 0.316 55.161 54.840 0.008 0.000 0.882 14 L CB 0.301 42.359 42.059 -0.002 0.000 1.133 14 L HN 0.791 nan 8.230 nan 0.000 0.483 15 I N 3.460 124.053 120.570 0.038 0.000 2.900 15 I HA 0.096 4.256 4.170 -0.016 0.000 0.251 15 I C 0.422 176.557 176.117 0.031 0.000 1.102 15 I CA 0.280 61.604 61.300 0.039 0.000 1.457 15 I CB 0.270 38.303 38.000 0.056 0.000 1.285 15 I HN 0.536 nan 8.210 nan 0.000 0.459 16 K N 0.863 121.283 120.400 0.034 0.000 2.569 16 K HA 0.567 4.877 4.320 -0.016 0.000 0.259 16 K C -1.667 174.951 176.600 0.029 0.000 0.932 16 K CA -0.567 55.736 56.287 0.027 0.000 0.833 16 K CB 2.044 34.561 32.500 0.027 0.000 1.340 16 K HN 0.049 nan 8.250 nan 0.000 0.429 17 A N 4.586 127.419 122.820 0.022 0.000 2.331 17 A HA 0.418 4.728 4.320 -0.016 0.000 0.283 17 A C 0.630 178.230 177.584 0.026 0.000 1.142 17 A CA -0.584 51.468 52.037 0.025 0.000 0.812 17 A CB 0.222 19.234 19.000 0.020 0.000 1.074 17 A HN 0.655 nan 8.150 nan 0.000 0.497 18 I N 0.748 121.335 120.570 0.029 0.000 2.681 18 I HA 0.129 4.289 4.170 -0.016 0.000 0.247 18 I C 0.849 176.979 176.117 0.023 0.000 1.091 18 I CA 1.399 62.712 61.300 0.022 0.000 1.442 18 I CB -0.950 37.061 38.000 0.019 0.000 1.219 18 I HN 0.882 nan 8.210 nan 0.000 0.451 19 D N -1.632 118.786 120.400 0.029 0.000 3.309 19 D HA 0.145 4.775 4.640 -0.016 0.000 0.335 19 D C 1.133 177.460 176.300 0.046 0.000 1.393 19 D CA 0.238 54.258 54.000 0.034 0.000 0.963 19 D CB 0.070 40.886 40.800 0.026 0.000 1.431 19 D HN -0.015 nan 8.370 nan 0.000 0.583 20 G N -0.595 108.236 108.800 0.051 0.000 2.442 20 G HA2 -0.135 3.815 3.960 -0.016 0.000 0.219 20 G HA3 -0.135 3.815 3.960 -0.016 0.000 0.219 20 G C 0.630 175.567 174.900 0.062 0.000 1.141 20 G CA 1.715 46.853 45.100 0.064 0.000 0.763 20 G HN 0.699 nan 8.290 nan 0.000 0.554 21 D N -1.719 118.712 120.400 0.051 0.000 2.513 21 D HA 0.197 4.827 4.640 -0.016 0.000 0.222 21 D C 0.158 176.486 176.300 0.048 0.000 1.210 21 D CA -0.181 53.850 54.000 0.052 0.000 0.825 21 D CB 0.132 40.967 40.800 0.058 0.000 1.037 21 D HN 0.014 nan 8.370 nan 0.000 0.506 22 T N 0.358 114.939 114.554 0.044 0.000 2.928 22 T HA 0.604 4.944 4.350 -0.016 0.000 0.296 22 T C -0.655 174.078 174.700 0.055 0.000 1.000 22 T CA -0.720 61.408 62.100 0.046 0.000 0.989 22 T CB 2.157 71.036 68.868 0.018 0.000 1.005 22 T HN 0.144 nan 8.240 nan 0.000 0.442 23 V N 0.459 120.423 119.914 0.083 0.000 3.049 23 V HA 0.728 4.838 4.120 -0.016 0.000 0.309 23 V C -1.172 174.997 176.094 0.125 0.000 1.148 23 V CA -1.298 61.049 62.300 0.078 0.000 0.990 23 V CB 2.152 34.005 31.823 0.050 0.000 1.039 23 V HN 0.717 nan 8.190 nan 0.000 0.430 24 K N 3.283 123.745 120.400 0.104 0.000 2.185 24 K HA 0.828 5.138 4.320 -0.016 0.000 0.269 24 K C -1.308 175.373 176.600 0.135 0.000 0.987 24 K CA -0.495 55.873 56.287 0.136 0.000 0.865 24 K CB 1.870 34.423 32.500 0.088 0.000 1.090 24 K HN 0.648 nan 8.250 nan 0.000 0.450 25 L N 2.267 123.618 121.223 0.214 0.000 2.371 25 L HA 0.501 4.831 4.340 -0.016 0.000 0.262 25 L C -0.801 176.202 176.870 0.223 0.000 1.006 25 L CA -1.286 53.652 54.840 0.163 0.000 0.818 25 L CB 1.913 44.000 42.059 0.047 0.000 1.354 25 L HN 0.478 nan 8.230 nan 0.000 0.415 26 M N 2.590 122.286 119.600 0.160 0.000 2.084 26 M HA 0.312 4.782 4.480 -0.016 0.000 0.351 26 M C -1.460 174.974 176.300 0.223 0.000 1.240 26 M CA -0.072 55.326 55.300 0.162 0.000 1.083 26 M CB 0.251 32.905 32.600 0.089 0.000 1.593 26 M HN 0.360 nan 8.290 nan 0.000 0.463 27 Y N 5.703 126.099 120.300 0.159 0.000 2.326 27 Y HA 0.402 4.942 4.550 -0.016 0.000 0.329 27 Y C -0.370 175.622 175.900 0.152 0.000 0.973 27 Y CA -0.869 57.338 58.100 0.179 0.000 1.162 27 Y CB 0.880 39.564 38.460 0.373 0.000 1.147 27 Y HN 0.727 nan 8.280 nan 0.000 0.456 28 K N 4.697 124.811 120.400 -0.477 0.000 3.148 28 K HA -0.207 4.103 4.320 -0.016 0.000 0.267 28 K C 0.903 177.417 176.600 -0.144 0.000 0.996 28 K CA 1.105 57.167 56.287 -0.375 0.000 0.737 28 K CB -1.846 30.319 32.500 -0.559 0.000 1.308 28 K HN 1.529 nan 8.250 nan 0.000 0.470 29 G N -0.165 108.596 108.800 -0.066 0.000 2.189 29 G HA2 -0.350 3.600 3.960 -0.016 0.000 0.267 29 G HA3 -0.350 3.600 3.960 -0.016 0.000 0.267 29 G C -0.084 174.829 174.900 0.020 0.000 0.975 29 G CA 0.896 45.988 45.100 -0.014 0.000 0.644 29 G HN 0.600 nan 8.290 nan 0.000 0.537 30 Q N 0.053 119.885 119.800 0.054 0.000 2.337 30 Q HA 0.615 4.945 4.340 -0.016 0.000 0.266 30 Q C -3.103 172.978 176.000 0.134 0.000 1.023 30 Q CA -2.741 53.114 55.803 0.085 0.000 0.829 30 Q CB 2.977 31.768 28.738 0.089 0.000 1.306 30 Q HN 0.265 nan 8.270 nan 0.000 0.449 31 P HA 0.172 nan 4.420 nan 0.000 0.271 31 P C -0.866 176.507 177.300 0.123 0.000 1.226 31 P CA 0.264 63.436 63.100 0.120 0.000 0.765 31 P CB 0.619 32.366 31.700 0.079 0.000 0.835 32 M N 1.552 121.252 119.600 0.166 0.000 2.550 32 M HA 0.335 4.805 4.480 -0.016 0.000 0.292 32 M C 0.235 176.596 176.300 0.102 0.000 1.221 32 M CA -0.688 54.666 55.300 0.090 0.000 0.873 32 M CB 2.937 35.553 32.600 0.028 0.000 1.727 32 M HN 0.205 nan 8.290 nan 0.000 0.459 33 T N 0.481 115.035 114.554 -0.000 0.000 2.837 33 T HA 0.675 5.015 4.350 -0.016 0.000 0.285 33 T C -1.246 173.409 174.700 -0.076 0.000 0.984 33 T CA -0.229 61.896 62.100 0.042 0.000 1.049 33 T CB 0.360 69.237 68.868 0.016 0.000 0.947 33 T HN 0.360 nan 8.240 nan 0.000 0.472 34 F N 2.693 122.642 119.950 -0.002 0.000 2.480 34 F HA 0.675 5.192 4.527 -0.017 0.000 0.329 34 F C 0.415 176.198 175.800 -0.029 0.000 1.091 34 F CA -1.032 56.953 58.000 -0.025 0.000 0.972 34 F CB 1.998 40.958 39.000 -0.067 0.000 1.150 34 F HN 0.514 nan 8.300 nan 0.000 0.467 35 R N 3.392 123.960 120.500 0.113 0.000 2.437 35 R HA 0.524 4.854 4.340 -0.016 0.000 0.310 35 R C -1.625 174.712 176.300 0.061 0.000 0.955 35 R CA -0.531 55.605 56.100 0.060 0.000 0.851 35 R CB 0.709 31.013 30.300 0.007 0.000 1.161 35 R HN 0.710 nan 8.270 nan 0.000 0.446 36 L N 5.794 127.045 121.223 0.047 0.000 2.477 36 L HA 0.161 4.491 4.340 -0.016 0.000 0.272 36 L C 0.287 177.160 176.870 0.004 0.000 1.157 36 L CA -0.130 54.722 54.840 0.021 0.000 0.889 36 L CB 0.207 42.288 42.059 0.038 0.000 1.158 36 L HN 0.527 nan 8.230 nan 0.000 0.473 37 L N 5.523 126.694 121.223 -0.087 0.000 2.485 37 L HA -0.015 4.315 4.340 -0.016 0.000 0.275 37 L C 1.050 177.944 176.870 0.041 0.000 1.207 37 L CA 0.046 54.819 54.840 -0.111 0.000 0.855 37 L CB 0.330 42.110 42.059 -0.464 0.000 1.114 37 L HN 0.662 nan 8.230 nan 0.000 0.485 38 L N 1.690 122.960 121.223 0.078 0.000 4.696 38 L HA -0.201 4.129 4.340 -0.016 0.000 0.425 38 L C -0.273 176.659 176.870 0.102 0.000 1.115 38 L CA 0.297 55.202 54.840 0.108 0.000 0.996 38 L CB -2.003 40.162 42.059 0.178 0.000 2.077 38 L HN 0.559 nan 8.230 nan 0.000 0.792 39 V N -4.791 115.193 119.914 0.118 0.000 3.130 39 V HA 0.943 5.054 4.120 -0.016 0.000 0.310 39 V C -0.917 175.252 176.094 0.126 0.000 1.158 39 V CA -0.632 61.722 62.300 0.090 0.000 1.029 39 V CB 2.789 34.655 31.823 0.071 0.000 1.057 39 V HN 0.101 nan 8.190 nan 0.000 0.436 40 D N 1.537 121.979 120.400 0.069 0.000 2.788 40 D HA 0.634 5.264 4.640 -0.016 0.000 0.247 40 D C -0.191 176.128 176.300 0.031 0.000 1.236 40 D CA 0.169 54.225 54.000 0.093 0.000 0.898 40 D CB 2.125 42.952 40.800 0.045 0.000 1.401 40 D HN 1.128 nan 8.370 nan 0.000 0.549 41 T N 1.139 115.716 114.554 0.039 0.000 2.934 41 T HA 0.718 5.058 4.350 -0.016 0.000 0.283 41 T C -2.395 172.311 174.700 0.010 0.000 1.005 41 T CA -1.884 60.220 62.100 0.007 0.000 1.041 41 T CB 1.319 70.198 68.868 0.018 0.000 1.042 41 T HN 0.099 nan 8.240 nan 0.000 0.505 42 P HA 0.257 nan 4.420 nan 0.000 0.269 42 P C -0.285 177.026 177.300 0.018 0.000 1.209 42 P CA -0.248 62.857 63.100 0.007 0.000 0.776 42 P CB 0.324 32.035 31.700 0.020 0.000 0.876 43 E N 0.851 121.061 120.200 0.016 0.000 2.373 43 E HA 0.110 4.451 4.350 -0.016 0.000 0.267 43 E C 0.593 177.201 176.600 0.015 0.000 1.032 43 E CA 0.299 56.713 56.400 0.022 0.000 0.889 43 E CB 0.268 29.983 29.700 0.025 0.000 0.984 43 E HN 0.479 nan 8.360 nan 0.000 0.425 44 T N 0.911 115.476 114.554 0.019 0.000 3.018 44 T HA 0.225 4.565 4.350 -0.016 0.000 0.246 44 T C 0.977 175.688 174.700 0.018 0.000 1.026 44 T CA -0.024 62.084 62.100 0.013 0.000 1.081 44 T CB 0.186 69.062 68.868 0.015 0.000 0.970 44 T HN 0.129 nan 8.240 nan 0.000 0.475 45 K N 0.516 120.934 120.400 0.030 0.000 3.730 45 K HA 0.300 4.611 4.320 -0.016 0.000 0.166 45 K C 0.200 176.854 176.600 0.090 0.000 1.148 45 K CA -0.543 55.770 56.287 0.043 0.000 1.638 45 K CB -0.807 31.709 32.500 0.027 0.000 2.264 45 K HN 0.222 nan 8.250 nan 0.000 0.518 46 H N 2.189 121.247 119.070 -0.020 0.000 3.050 46 H HA -0.093 4.454 4.556 -0.015 0.000 0.241 46 H C -2.072 173.250 175.328 -0.010 0.000 0.757 46 H CA -0.565 55.473 56.048 -0.017 0.000 1.477 46 H CB -0.043 29.706 29.762 -0.021 0.000 1.313 46 H HN 0.201 nan 8.280 nan 0.000 0.480 47 P HA -0.144 nan 4.420 nan 0.000 0.223 47 P C 0.047 177.221 177.300 -0.210 0.000 1.140 47 P CA 1.715 64.803 63.100 -0.020 0.000 0.783 47 P CB 0.209 31.942 31.700 0.054 0.000 0.759 48 K N -0.866 119.146 120.400 -0.647 0.000 3.095 48 K HA 0.205 4.515 4.320 -0.016 0.000 0.220 48 K C 0.499 176.825 176.600 -0.457 0.000 1.216 48 K CA -0.134 55.825 56.287 -0.547 0.000 1.167 48 K CB 0.588 32.754 32.500 -0.557 0.000 1.199 48 K HN -0.025 nan 8.250 nan 0.000 0.458 49 K N -0.828 119.407 120.400 -0.275 0.000 2.958 49 K HA 0.144 4.454 4.320 -0.016 0.000 0.299 49 K C 0.290 176.842 176.600 -0.080 0.000 2.901 49 K CA 0.569 56.781 56.287 -0.125 0.000 1.550 49 K CB -0.125 32.339 32.500 -0.061 0.000 3.146 49 K HN 0.388 nan 8.250 nan 0.000 0.326 50 G N 0.937 109.713 108.800 -0.041 0.000 2.631 50 G HA2 -0.191 3.759 3.960 -0.016 0.000 0.504 50 G HA3 -0.191 3.759 3.960 -0.016 0.000 0.504 50 G C -0.654 174.238 174.900 -0.013 0.000 1.306 50 G CA -0.406 44.682 45.100 -0.019 0.000 0.897 50 G HN 0.253 nan 8.290 nan 0.000 0.520 51 V N 1.577 121.482 119.914 -0.015 0.000 2.393 51 V HA 0.246 4.356 4.120 -0.016 0.000 0.257 51 V C 0.919 176.992 176.094 -0.035 0.000 1.040 51 V CA 0.803 63.091 62.300 -0.021 0.000 1.097 51 V CB -0.263 31.545 31.823 -0.026 0.000 1.101 51 V HN 0.585 nan 8.190 nan 0.000 0.479 52 E N 2.817 122.999 120.200 -0.031 0.000 2.283 52 E HA 0.379 4.720 4.350 -0.016 0.000 0.267 52 E C -0.085 176.475 176.600 -0.067 0.000 1.045 52 E CA -1.191 55.184 56.400 -0.041 0.000 0.884 52 E CB 1.142 30.829 29.700 -0.023 0.000 1.106 52 E HN 0.395 nan 8.360 nan 0.000 0.408 53 K N 1.385 121.725 120.400 -0.100 0.000 2.447 53 K HA -0.091 4.219 4.320 -0.016 0.000 0.281 53 K C -0.972 175.538 176.600 -0.151 0.000 1.031 53 K CA 0.691 56.836 56.287 -0.237 0.000 1.019 53 K CB -0.277 32.079 32.500 -0.239 0.000 0.918 53 K HN 0.601 nan 8.250 nan 0.000 0.476 54 Y N 0.450 120.711 120.300 -0.066 0.000 4.936 54 Y HA -0.269 4.274 4.550 -0.011 0.000 0.260 54 Y C 1.413 177.278 175.900 -0.058 0.000 0.928 54 Y CA 1.223 59.280 58.100 -0.072 0.000 1.869 54 Y CB -1.925 36.466 38.460 -0.115 0.000 1.344 54 Y HN 0.767 nan 8.280 nan 0.000 0.521 55 G N -0.135 108.685 108.800 0.034 0.000 2.421 55 G HA2 -0.152 3.798 3.960 -0.016 0.000 0.216 55 G HA3 -0.152 3.798 3.960 -0.016 0.000 0.216 55 G C -0.534 174.383 174.900 0.028 0.000 1.171 55 G CA 1.550 46.666 45.100 0.027 0.000 0.775 55 G HN 0.387 nan 8.290 nan 0.000 0.543 56 P HA -0.074 nan 4.420 nan 0.000 0.215 56 P C 1.776 179.103 177.300 0.045 0.000 1.153 56 P CA 1.433 64.542 63.100 0.016 0.000 0.853 56 P CB 0.067 31.761 31.700 -0.009 0.000 0.788 57 E N -0.216 120.023 120.200 0.064 0.000 2.107 57 E HA -0.065 4.275 4.350 -0.016 0.000 0.191 57 E C 2.058 178.731 176.600 0.122 0.000 0.982 57 E CA 1.301 57.764 56.400 0.106 0.000 0.809 57 E CB -1.459 28.329 29.700 0.146 0.000 0.756 57 E HN 0.153 nan 8.360 nan 0.000 0.459 58 A N 1.842 124.716 122.820 0.089 0.000 1.902 58 A HA -0.152 4.158 4.320 -0.016 0.000 0.217 58 A C 2.515 180.170 177.584 0.118 0.000 1.181 58 A CA 1.906 53.987 52.037 0.072 0.000 0.623 58 A CB -0.669 18.348 19.000 0.028 0.000 0.818 58 A HN 0.238 nan 8.150 nan 0.000 0.443 59 S N 0.153 115.905 115.700 0.088 0.000 2.359 59 S HA -0.090 4.370 4.470 -0.016 0.000 0.224 59 S C 2.297 176.952 174.600 0.092 0.000 1.035 59 S CA 1.326 59.573 58.200 0.079 0.000 1.018 59 S CB -0.544 62.687 63.200 0.050 0.000 0.876 59 S HN 0.819 nan 8.310 nan 0.000 0.448 60 A N 0.814 123.692 122.820 0.098 0.000 1.930 60 A HA -0.015 4.295 4.320 -0.016 0.000 0.217 60 A C 1.894 179.546 177.584 0.114 0.000 1.175 60 A CA 1.206 53.295 52.037 0.086 0.000 0.627 60 A CB -0.798 18.249 19.000 0.078 0.000 0.815 60 A HN 0.470 nan 8.150 nan 0.000 0.443 61 F N 1.293 121.251 119.950 0.013 0.000 2.075 61 F HA -0.162 4.356 4.527 -0.015 0.000 0.297 61 F C 2.550 178.352 175.800 0.005 0.000 1.113 61 F CA 2.393 60.399 58.000 0.009 0.000 1.218 61 F CB -0.629 38.377 39.000 0.011 0.000 0.984 61 F HN 0.206 nan 8.300 nan 0.000 0.472 62 T N 0.501 115.202 114.554 0.245 0.000 2.720 62 T HA -0.256 4.084 4.350 -0.016 0.000 0.268 62 T C 1.994 176.702 174.700 0.013 0.000 1.037 62 T CA 1.751 63.921 62.100 0.118 0.000 1.144 62 T CB -0.365 68.578 68.868 0.124 0.000 0.864 62 T HN 0.235 nan 8.240 nan 0.000 0.444 63 K N 0.784 121.196 120.400 0.020 0.000 2.009 63 K HA -0.186 4.124 4.320 -0.016 0.000 0.210 63 K C 2.312 178.888 176.600 -0.040 0.000 1.049 63 K CA 1.477 57.762 56.287 -0.003 0.000 0.929 63 K CB -0.042 32.465 32.500 0.011 0.000 0.714 63 K HN 0.032 nan 8.250 nan 0.000 0.440 64 K N 0.607 120.965 120.400 -0.070 0.000 2.032 64 K HA -0.124 4.186 4.320 -0.016 0.000 0.209 64 K C 2.054 178.567 176.600 -0.146 0.000 1.048 64 K CA 1.911 58.133 56.287 -0.109 0.000 0.927 64 K CB -0.209 32.201 32.500 -0.150 0.000 0.712 64 K HN 0.201 nan 8.250 nan 0.000 0.441 65 M N 0.188 119.656 119.600 -0.220 0.000 2.080 65 M HA -0.174 4.296 4.480 -0.016 0.000 0.260 65 M C 1.813 178.049 176.300 -0.106 0.000 1.068 65 M CA 1.843 57.017 55.300 -0.210 0.000 1.109 65 M CB 0.005 32.437 32.600 -0.280 0.000 1.342 65 M HN 0.095 nan 8.290 nan 0.000 0.405 66 V N -2.867 117.004 119.914 -0.071 0.000 2.649 66 V HA -0.076 4.034 4.120 -0.016 0.000 0.248 66 V C 1.625 177.696 176.094 -0.038 0.000 1.054 66 V CA 1.614 63.887 62.300 -0.045 0.000 1.073 66 V CB -1.097 30.707 31.823 -0.031 0.000 0.699 66 V HN 0.499 nan 8.190 nan 0.000 0.463 67 E N 1.233 121.410 120.200 -0.039 0.000 2.152 67 E HA -0.112 4.228 4.350 -0.016 0.000 0.192 67 E C 1.738 178.319 176.600 -0.031 0.000 0.983 67 E CA 1.492 57.875 56.400 -0.029 0.000 0.818 67 E CB -0.251 29.434 29.700 -0.025 0.000 0.758 67 E HN 0.765 nan 8.360 nan 0.000 0.467 68 N N 0.284 118.958 118.700 -0.044 0.000 2.398 68 N HA 0.080 4.810 4.740 -0.016 0.000 0.188 68 N C -0.117 175.372 175.510 -0.036 0.000 1.122 68 N CA -0.389 52.637 53.050 -0.041 0.000 0.866 68 N CB 0.464 38.920 38.487 -0.052 0.000 0.970 68 N HN 0.004 nan 8.380 nan 0.000 0.462 69 A N 0.952 123.751 122.820 -0.034 0.000 2.351 69 A HA 0.163 4.473 4.320 -0.016 0.000 0.257 69 A C 0.954 178.527 177.584 -0.018 0.000 1.087 69 A CA -0.259 51.763 52.037 -0.026 0.000 0.798 69 A CB 0.660 19.647 19.000 -0.023 0.000 1.033 69 A HN 0.163 nan 8.150 nan 0.000 0.488 70 K N 0.369 120.761 120.400 -0.014 0.000 2.076 70 K HA 0.004 4.314 4.320 -0.016 0.000 0.204 70 K C -0.103 176.492 176.600 -0.008 0.000 1.051 70 K CA 1.121 57.401 56.287 -0.010 0.000 0.949 70 K CB -0.019 32.476 32.500 -0.009 0.000 0.726 70 K HN 0.589 nan 8.250 nan 0.000 0.443 71 K N 0.833 121.229 120.400 -0.007 0.000 2.443 71 K HA 0.353 4.663 4.320 -0.016 0.000 0.252 71 K C -1.206 175.393 176.600 -0.003 0.000 0.933 71 K CA -0.494 55.789 56.287 -0.005 0.000 0.792 71 K CB 2.196 34.692 32.500 -0.006 0.000 1.185 71 K HN -0.144 nan 8.250 nan 0.000 0.425 72 I N 2.719 123.283 120.570 -0.009 0.000 2.377 72 I HA 0.348 4.508 4.170 -0.016 0.000 0.293 72 I C -0.138 175.969 176.117 -0.017 0.000 0.987 72 I CA -0.563 60.727 61.300 -0.016 0.000 1.185 72 I CB 1.603 39.577 38.000 -0.043 0.000 1.341 72 I HN 0.663 nan 8.210 nan 0.000 0.455 73 E N 4.221 124.424 120.200 0.005 0.000 2.288 73 E HA 0.632 4.972 4.350 -0.016 0.000 0.268 73 E C -1.066 175.518 176.600 -0.028 0.000 0.885 73 E CA -0.816 55.577 56.400 -0.012 0.000 0.767 73 E CB 3.244 32.933 29.700 -0.019 0.000 1.220 73 E HN 0.426 nan 8.360 nan 0.000 0.427 74 V N -0.934 118.888 119.914 -0.154 0.000 2.715 74 V HA 0.624 4.735 4.120 -0.016 0.000 0.310 74 V C -0.571 175.382 176.094 -0.234 0.000 1.054 74 V CA -0.675 61.430 62.300 -0.325 0.000 0.928 74 V CB 1.770 33.112 31.823 -0.801 0.000 1.007 74 V HN 0.799 nan 8.190 nan 0.000 0.437 75 E N 3.065 123.192 120.200 -0.122 0.000 2.255 75 E HA 0.481 4.821 4.350 -0.016 0.000 0.256 75 E C -1.619 175.002 176.600 0.035 0.000 0.887 75 E CA -0.644 55.788 56.400 0.054 0.000 0.782 75 E CB 1.277 31.214 29.700 0.395 0.000 1.214 75 E HN 0.666 nan 8.360 nan 0.000 0.417 76 F N 2.114 122.138 119.950 0.123 0.000 2.410 76 F HA 0.183 4.700 4.527 -0.016 0.000 0.334 76 F C 1.312 177.205 175.800 0.155 0.000 1.134 76 F CA 0.001 58.057 58.000 0.094 0.000 1.227 76 F CB 0.567 39.614 39.000 0.079 0.000 1.194 76 F HN 0.478 nan 8.300 nan 0.000 0.571 77 D N 0.660 121.240 120.400 0.300 0.000 2.507 77 D HA 0.122 4.752 4.640 -0.016 0.000 0.280 77 D C 0.810 177.226 176.300 0.193 0.000 1.219 77 D CA -0.215 53.932 54.000 0.245 0.000 1.085 77 D CB 0.864 41.763 40.800 0.165 0.000 1.134 77 D HN 0.581 nan 8.370 nan 0.000 0.583 78 K N -0.576 119.906 120.400 0.136 0.000 2.404 78 K HA 0.233 4.543 4.320 -0.016 0.000 0.194 78 K C 0.883 177.525 176.600 0.071 0.000 1.023 78 K CA -0.367 55.979 56.287 0.099 0.000 1.094 78 K CB 0.555 33.103 32.500 0.079 0.000 0.841 78 K HN 0.217 nan 8.250 nan 0.000 0.523 79 G N 1.679 110.522 108.800 0.072 0.000 2.945 79 G HA2 0.073 4.023 3.960 -0.016 0.000 0.156 79 G HA3 0.073 4.023 3.960 -0.016 0.000 0.156 79 G C -0.681 174.237 174.900 0.030 0.000 1.375 79 G CA -0.600 44.529 45.100 0.048 0.000 1.039 79 G HN 0.265 nan 8.290 nan 0.000 0.586 80 Q N -0.117 119.694 119.800 0.018 0.000 2.395 80 Q HA 0.238 4.568 4.340 -0.016 0.000 0.271 80 Q C 0.217 176.218 176.000 0.003 0.000 1.026 80 Q CA 0.002 55.799 55.803 -0.010 0.000 0.900 80 Q CB 1.286 30.012 28.738 -0.020 0.000 1.266 80 Q HN 0.346 nan 8.270 nan 0.000 0.430 81 R N 0.509 120.972 120.500 -0.061 0.000 2.280 81 R HA 0.112 4.442 4.340 -0.016 0.000 0.195 81 R C 0.339 176.632 176.300 -0.011 0.000 0.935 81 R CA 1.008 57.060 56.100 -0.080 0.000 1.033 81 R CB 0.295 30.320 30.300 -0.460 0.000 0.964 81 R HN 0.929 nan 8.270 nan 0.000 0.489 82 T N -1.942 112.586 114.554 -0.044 0.000 2.906 82 T HA 0.503 4.843 4.350 -0.016 0.000 0.295 82 T C -0.566 174.110 174.700 -0.040 0.000 1.061 82 T CA -1.159 60.910 62.100 -0.052 0.000 1.000 82 T CB 2.378 71.198 68.868 -0.079 0.000 1.103 82 T HN 0.014 nan 8.240 nan 0.000 0.486 83 D N 0.299 120.680 120.400 -0.032 0.000 2.511 83 D HA 0.237 4.867 4.640 -0.016 0.000 0.276 83 D C 1.359 177.605 176.300 -0.089 0.000 1.220 83 D CA -0.977 53.001 54.000 -0.036 0.000 1.077 83 D CB 0.660 41.471 40.800 0.019 0.000 1.126 83 D HN 0.750 nan 8.370 nan 0.000 0.583 84 K N -1.052 119.239 120.400 -0.183 0.000 2.360 84 K HA -0.163 4.147 4.320 -0.016 0.000 0.201 84 K C 0.930 177.281 176.600 -0.414 0.000 1.046 84 K CA 1.038 57.130 56.287 -0.324 0.000 0.945 84 K CB -0.533 31.697 32.500 -0.451 0.000 0.750 84 K HN 0.377 nan 8.250 nan 0.000 0.464 85 Y N 0.773 121.033 120.300 -0.067 0.000 2.466 85 Y HA 0.229 4.770 4.550 -0.015 0.000 0.272 85 Y C 1.495 177.355 175.900 -0.067 0.000 1.169 85 Y CA 0.299 58.361 58.100 -0.063 0.000 1.285 85 Y CB 0.540 38.961 38.460 -0.066 0.000 1.078 85 Y HN 0.382 nan 8.280 nan 0.000 0.523 86 G N 0.640 109.450 108.800 0.018 0.000 2.159 86 G HA2 -0.294 3.656 3.960 -0.016 0.000 0.256 86 G HA3 -0.294 3.656 3.960 -0.016 0.000 0.256 86 G C 0.308 175.179 174.900 -0.048 0.000 0.977 86 G CA -0.351 44.738 45.100 -0.019 0.000 0.652 86 G HN 0.331 nan 8.290 nan 0.000 0.531 87 R N 0.485 120.966 120.500 -0.032 0.000 2.390 87 R HA 0.491 4.821 4.340 -0.016 0.000 0.291 87 R C 1.080 177.254 176.300 -0.210 0.000 1.070 87 R CA 0.064 56.095 56.100 -0.116 0.000 1.014 87 R CB 0.841 31.111 30.300 -0.050 0.000 1.007 87 R HN 0.278 nan 8.270 nan 0.000 0.466 88 G N 2.782 111.276 108.800 -0.509 0.000 2.398 88 G HA2 0.228 4.178 3.960 -0.016 0.000 0.246 88 G HA3 0.228 4.178 3.960 -0.016 0.000 0.246 88 G C -0.247 174.553 174.900 -0.167 0.000 1.289 88 G CA -0.531 44.219 45.100 -0.583 0.000 0.869 88 G HN 0.375 nan 8.290 nan 0.000 0.543 89 L N 2.023 123.301 121.223 0.091 0.000 2.276 89 L HA 0.656 4.986 4.340 -0.016 0.000 0.286 89 L C 0.401 177.325 176.870 0.090 0.000 1.024 89 L CA -0.416 54.477 54.840 0.088 0.000 0.826 89 L CB 1.167 43.264 42.059 0.064 0.000 1.211 89 L HN 0.698 nan 8.230 nan 0.000 0.422 90 A N 2.608 125.405 122.820 -0.039 0.000 2.602 90 A HA 0.741 5.051 4.320 -0.016 0.000 0.290 90 A C -1.867 175.527 177.584 -0.317 0.000 1.114 90 A CA -0.522 51.366 52.037 -0.248 0.000 0.683 90 A CB 1.090 19.856 19.000 -0.390 0.000 1.281 90 A HN 0.418 nan 8.150 nan 0.000 0.416 91 Y N 0.878 121.153 120.300 -0.042 0.000 2.327 91 Y HA 0.505 5.044 4.550 -0.017 0.000 0.336 91 Y C 0.289 176.061 175.900 -0.214 0.000 1.035 91 Y CA -0.592 57.451 58.100 -0.094 0.000 1.165 91 Y CB 0.781 39.256 38.460 0.025 0.000 1.181 91 Y HN 0.311 nan 8.280 nan 0.000 0.494 92 I N 4.489 124.963 120.570 -0.161 0.000 2.412 92 I HA 0.250 4.411 4.170 -0.016 0.000 0.296 92 I C -0.755 175.193 176.117 -0.281 0.000 0.987 92 I CA -1.689 59.504 61.300 -0.178 0.000 1.180 92 I CB 0.754 38.658 38.000 -0.160 0.000 1.340 92 I HN 0.498 nan 8.210 nan 0.000 0.455 93 Y N 3.547 123.814 120.300 -0.056 0.000 2.364 93 Y HA 0.666 5.207 4.550 -0.015 0.000 0.340 93 Y C 0.318 176.189 175.900 -0.049 0.000 0.975 93 Y CA -0.934 57.142 58.100 -0.039 0.000 1.089 93 Y CB 2.032 40.467 38.460 -0.042 0.000 1.192 93 Y HN 0.626 nan 8.280 nan 0.000 0.454 94 A N 2.520 125.395 122.820 0.092 0.000 2.310 94 A HA 0.506 4.816 4.320 -0.016 0.000 0.304 94 A C -0.516 177.094 177.584 0.043 0.000 1.231 94 A CA -0.743 51.314 52.037 0.034 0.000 0.799 94 A CB 0.097 19.091 19.000 -0.011 0.000 1.162 94 A HN 0.900 nan 8.150 nan 0.000 0.486 95 D N 2.150 122.571 120.400 0.033 0.000 2.686 95 D HA -0.221 4.409 4.640 -0.016 0.000 0.235 95 D C 1.224 177.547 176.300 0.039 0.000 1.160 95 D CA 2.475 56.488 54.000 0.022 0.000 0.645 95 D CB -1.164 39.639 40.800 0.006 0.000 1.039 95 D HN 1.885 nan 8.370 nan 0.000 0.423 96 G N -0.824 108.018 108.800 0.070 0.000 2.184 96 G HA2 -0.353 3.597 3.960 -0.016 0.000 0.264 96 G HA3 -0.353 3.597 3.960 -0.016 0.000 0.264 96 G C 0.307 175.323 174.900 0.193 0.000 0.975 96 G CA 0.600 45.747 45.100 0.078 0.000 0.642 96 G HN 0.397 nan 8.290 nan 0.000 0.536 97 K N 0.440 120.945 120.400 0.175 0.000 2.211 97 K HA 0.417 4.727 4.320 -0.016 0.000 0.275 97 K C 0.375 177.033 176.600 0.095 0.000 1.024 97 K CA -0.701 55.670 56.287 0.140 0.000 0.887 97 K CB 1.330 33.871 32.500 0.068 0.000 1.084 97 K HN 0.300 nan 8.250 nan 0.000 0.463 98 M N 4.493 124.079 119.600 -0.023 0.000 2.251 98 M HA -0.037 4.433 4.480 -0.016 0.000 0.346 98 M C 0.936 177.143 176.300 -0.154 0.000 1.499 98 M CA -0.040 55.020 55.300 -0.400 0.000 1.128 98 M CB 0.707 33.029 32.600 -0.463 0.000 1.809 98 M HN 0.380 nan 8.290 nan 0.000 0.464 99 V N 4.882 124.714 119.914 -0.136 0.000 2.407 99 V HA -0.303 3.808 4.120 -0.016 0.000 0.248 99 V C 1.615 177.729 176.094 0.033 0.000 1.055 99 V CA 2.154 64.455 62.300 0.002 0.000 1.049 99 V CB -1.004 30.820 31.823 0.002 0.000 0.662 99 V HN 0.828 nan 8.190 nan 0.000 0.455 100 N N 0.191 118.887 118.700 -0.008 0.000 2.120 100 N HA -0.174 4.556 4.740 -0.016 0.000 0.188 100 N C 1.884 177.419 175.510 0.042 0.000 1.024 100 N CA 1.318 54.396 53.050 0.048 0.000 0.852 100 N CB -0.341 38.219 38.487 0.121 0.000 1.003 100 N HN 0.496 nan 8.380 nan 0.000 0.424 101 E N 0.899 121.112 120.200 0.023 0.000 2.072 101 E HA -0.002 4.338 4.350 -0.016 0.000 0.190 101 E C 1.785 178.389 176.600 0.007 0.000 0.982 101 E CA 0.792 57.196 56.400 0.007 0.000 0.803 101 E CB -0.106 29.614 29.700 0.033 0.000 0.755 101 E HN 0.285 nan 8.360 nan 0.000 0.453 102 A N 1.589 124.446 122.820 0.061 0.000 1.892 102 A HA -0.185 4.125 4.320 -0.016 0.000 0.218 102 A C 2.442 180.025 177.584 -0.001 0.000 1.188 102 A CA 1.481 53.598 52.037 0.133 0.000 0.631 102 A CB -0.827 18.355 19.000 0.302 0.000 0.822 102 A HN 0.303 nan 8.150 nan 0.000 0.447 103 L N -0.787 120.414 121.223 -0.038 0.000 2.017 103 L HA -0.176 4.154 4.340 -0.016 0.000 0.208 103 L C 2.559 179.312 176.870 -0.195 0.000 1.073 103 L CA 1.262 55.955 54.840 -0.244 0.000 0.745 103 L CB -0.579 41.423 42.059 -0.094 0.000 0.894 103 L HN 0.257 nan 8.230 nan 0.000 0.432 104 V N -0.233 119.632 119.914 -0.081 0.000 2.343 104 V HA -0.266 3.844 4.120 -0.016 0.000 0.247 104 V C 2.658 178.728 176.094 -0.039 0.000 1.051 104 V CA 1.776 64.056 62.300 -0.034 0.000 1.036 104 V CB -0.572 31.247 31.823 -0.007 0.000 0.654 104 V HN 0.410 nan 8.190 nan 0.000 0.451 105 R N 0.465 120.926 120.500 -0.065 0.000 2.120 105 R HA -0.118 4.212 4.340 -0.016 0.000 0.234 105 R C 2.025 178.285 176.300 -0.066 0.000 1.123 105 R CA 1.401 57.467 56.100 -0.057 0.000 0.975 105 R CB -0.399 29.876 30.300 -0.042 0.000 0.866 105 R HN 0.447 nan 8.270 nan 0.000 0.446 106 Q N -0.538 119.171 119.800 -0.150 0.000 2.403 106 Q HA 0.182 4.512 4.340 -0.016 0.000 0.203 106 Q C 0.593 176.486 176.000 -0.178 0.000 0.932 106 Q CA 0.811 56.495 55.803 -0.200 0.000 0.945 106 Q CB 0.469 28.941 28.738 -0.443 0.000 1.045 106 Q HN 0.578 nan 8.270 nan 0.000 0.511 107 G N 1.363 110.102 108.800 -0.100 0.000 2.221 107 G HA2 -0.258 3.693 3.960 -0.016 0.000 0.265 107 G HA3 -0.258 3.693 3.960 -0.016 0.000 0.265 107 G C 0.480 175.174 174.900 -0.344 0.000 1.041 107 G CA 0.394 45.425 45.100 -0.115 0.000 0.807 107 G HN 0.416 nan 8.290 nan 0.000 0.502 108 L N -0.770 120.272 121.223 -0.303 0.000 2.728 108 L HA 0.641 4.972 4.340 -0.016 0.000 0.238 108 L C 1.121 177.871 176.870 -0.200 0.000 1.143 108 L CA 0.620 55.287 54.840 -0.289 0.000 0.937 108 L CB 0.226 42.086 42.059 -0.332 0.000 1.225 108 L HN 0.622 nan 8.230 nan 0.000 0.507 109 A N 0.615 123.332 122.820 -0.172 0.000 2.612 109 A HA 0.636 4.946 4.320 -0.016 0.000 0.293 109 A C -1.299 176.253 177.584 -0.054 0.000 1.075 109 A CA -0.717 51.261 52.037 -0.099 0.000 0.680 109 A CB 1.526 20.497 19.000 -0.047 0.000 1.279 109 A HN 0.113 nan 8.150 nan 0.000 0.411 110 K N 0.322 120.703 120.400 -0.031 0.000 2.267 110 K HA 0.780 5.090 4.320 -0.016 0.000 0.246 110 K C -0.985 175.635 176.600 0.034 0.000 0.954 110 K CA -0.783 55.537 56.287 0.055 0.000 0.824 110 K CB 1.898 34.419 32.500 0.034 0.000 1.167 110 K HN 0.314 nan 8.250 nan 0.000 0.431 111 V N 1.539 121.485 119.914 0.053 0.000 2.521 111 V HA 0.486 4.596 4.120 -0.016 0.000 0.286 111 V C -0.039 176.031 176.094 -0.040 0.000 1.034 111 V CA 0.430 62.743 62.300 0.021 0.000 1.045 111 V CB 0.189 32.027 31.823 0.026 0.000 0.974 111 V HN 0.961 nan 8.190 nan 0.000 0.480 112 A N 3.948 126.721 122.820 -0.078 0.000 2.588 112 A HA 0.739 5.049 4.320 -0.016 0.000 0.290 112 A C -0.927 176.530 177.584 -0.211 0.000 1.136 112 A CA -0.712 51.177 52.037 -0.246 0.000 0.681 112 A CB 0.629 19.384 19.000 -0.408 0.000 1.282 112 A HN 0.888 nan 8.150 nan 0.000 0.421 113 Y N -1.830 118.328 120.300 -0.237 0.000 3.078 113 Y HA -0.156 4.384 4.550 -0.016 0.000 0.202 113 Y C 0.224 175.657 175.900 -0.780 0.000 1.322 113 Y CA 0.456 58.212 58.100 -0.573 0.000 1.118 113 Y CB -2.176 36.110 38.460 -0.290 0.000 1.343 113 Y HN 0.480 nan 8.280 nan 0.000 0.499 114 V N 1.687 121.322 119.914 -0.465 0.000 2.322 114 V HA 0.158 4.268 4.120 -0.016 0.000 0.258 114 V C -0.116 175.840 176.094 -0.230 0.000 1.074 114 V CA -0.441 61.715 62.300 -0.241 0.000 0.909 114 V CB -0.295 31.474 31.823 -0.091 0.000 1.090 114 V HN 0.180 nan 8.190 nan 0.000 0.486 115 Y N 3.356 123.715 120.300 0.099 0.000 2.356 115 Y HA 0.456 4.997 4.550 -0.016 0.000 0.334 115 Y C 0.627 176.563 175.900 0.061 0.000 0.958 115 Y CA -1.562 56.583 58.100 0.075 0.000 1.196 115 Y CB 1.013 39.516 38.460 0.071 0.000 1.137 115 Y HN 0.464 nan 8.280 nan 0.000 0.485 116 K N 4.720 125.235 120.400 0.191 0.000 2.414 116 K HA 0.072 4.383 4.320 -0.016 0.000 0.272 116 K C -1.427 175.240 176.600 0.112 0.000 0.993 116 K CA -1.072 55.289 56.287 0.124 0.000 0.964 116 K CB 0.463 33.020 32.500 0.094 0.000 0.925 116 K HN 0.414 nan 8.250 nan 0.000 0.487 117 P HA 0.014 nan 4.420 nan 0.000 0.255 117 P C -0.732 176.622 177.300 0.090 0.000 1.301 117 P CA 0.290 63.437 63.100 0.077 0.000 0.817 117 P CB 0.269 32.005 31.700 0.059 0.000 1.259 118 N N 2.703 121.469 118.700 0.109 0.000 3.303 118 N HA 0.025 4.755 4.740 -0.016 0.000 0.304 118 N C 0.384 175.968 175.510 0.123 0.000 1.302 118 N CA 0.103 53.218 53.050 0.109 0.000 1.213 118 N CB -0.605 37.943 38.487 0.102 0.000 1.481 118 N HN 0.330 nan 8.380 nan 0.000 0.546 119 N N -1.816 116.958 118.700 0.123 0.000 2.381 119 N HA 0.036 4.766 4.740 -0.016 0.000 0.257 119 N C 0.427 175.997 175.510 0.099 0.000 1.409 119 N CA -0.256 52.872 53.050 0.130 0.000 0.836 119 N CB -0.297 38.246 38.487 0.093 0.000 1.384 119 N HN -0.197 nan 8.380 nan 0.000 0.490 120 T N 0.013 114.598 114.554 0.051 0.000 2.720 120 T HA -0.118 4.222 4.350 -0.016 0.000 0.268 120 T C 0.596 175.212 174.700 -0.140 0.000 1.037 120 T CA 1.384 63.425 62.100 -0.098 0.000 1.144 120 T CB -0.263 68.465 68.868 -0.233 0.000 0.864 120 T HN 0.419 nan 8.240 nan 0.000 0.444 121 H N 0.545 119.635 119.070 0.033 0.000 2.519 121 H HA 0.293 4.839 4.556 -0.017 0.000 0.289 121 H C 1.860 177.238 175.328 0.082 0.000 1.040 121 H CA -0.141 55.881 56.048 -0.043 0.000 1.165 121 H CB -0.120 29.453 29.762 -0.314 0.000 1.462 121 H HN 0.569 nan 8.280 nan 0.000 0.555 122 E N 0.890 121.198 120.200 0.180 0.000 2.058 122 E HA -0.193 4.148 4.350 -0.016 0.000 0.194 122 E C 1.264 177.929 176.600 0.107 0.000 0.997 122 E CA 0.979 57.461 56.400 0.136 0.000 0.801 122 E CB 0.477 30.234 29.700 0.095 0.000 0.746 122 E HN 0.217 nan 8.360 nan 0.000 0.450 123 Q N -0.300 119.562 119.800 0.103 0.000 2.079 123 Q HA -0.175 4.155 4.340 -0.016 0.000 0.200 123 Q C 2.005 178.059 176.000 0.089 0.000 0.974 123 Q CA 1.727 57.576 55.803 0.076 0.000 0.840 123 Q CB -0.774 28.004 28.738 0.068 0.000 0.898 123 Q HN 0.513 nan 8.270 nan 0.000 0.430 124 H N 0.659 119.747 119.070 0.031 0.000 2.319 124 H HA -0.052 4.494 4.556 -0.015 0.000 0.299 124 H C 1.905 177.233 175.328 0.000 0.000 1.092 124 H CA 1.679 57.729 56.048 0.004 0.000 1.302 124 H CB -0.176 29.576 29.762 -0.016 0.000 1.373 124 H HN 0.120 nan 8.280 nan 0.000 0.497 125 L N -0.314 120.918 121.223 0.015 0.000 2.093 125 L HA -0.110 4.220 4.340 -0.016 0.000 0.208 125 L C 2.737 179.577 176.870 -0.051 0.000 1.085 125 L CA 1.218 56.033 54.840 -0.041 0.000 0.755 125 L CB -0.374 41.727 42.059 0.071 0.000 0.904 125 L HN 0.291 nan 8.230 nan 0.000 0.435 126 R N 0.106 120.594 120.500 -0.021 0.000 2.096 126 R HA -0.159 4.171 4.340 -0.016 0.000 0.235 126 R C 2.391 178.647 176.300 -0.074 0.000 1.127 126 R CA 0.950 57.027 56.100 -0.038 0.000 0.968 126 R CB -0.250 30.038 30.300 -0.019 0.000 0.861 126 R HN 0.201 nan 8.270 nan 0.000 0.440 127 K N 0.888 121.239 120.400 -0.081 0.000 2.026 127 K HA -0.093 4.217 4.320 -0.016 0.000 0.208 127 K C 1.815 178.338 176.600 -0.128 0.000 1.048 127 K CA 1.874 58.103 56.287 -0.097 0.000 0.929 127 K CB -0.118 32.333 32.500 -0.082 0.000 0.713 127 K HN 0.010 nan 8.250 nan 0.000 0.439 128 S N 1.156 116.754 115.700 -0.170 0.000 2.383 128 S HA -0.118 4.342 4.470 -0.016 0.000 0.227 128 S C 1.830 176.367 174.600 -0.105 0.000 1.026 128 S CA 1.252 59.362 58.200 -0.151 0.000 0.981 128 S CB -0.138 62.948 63.200 -0.190 0.000 0.818 128 S HN 0.486 nan 8.310 nan 0.000 0.472 129 E N 1.259 121.406 120.200 -0.089 0.000 2.106 129 E HA -0.126 4.214 4.350 -0.016 0.000 0.192 129 E C 2.126 178.597 176.600 -0.215 0.000 0.984 129 E CA 0.925 57.281 56.400 -0.073 0.000 0.806 129 E CB -0.206 29.480 29.700 -0.023 0.000 0.750 129 E HN 0.480 nan 8.360 nan 0.000 0.458 130 A N 0.780 123.478 122.820 -0.202 0.000 1.902 130 A HA -0.255 4.055 4.320 -0.016 0.000 0.217 130 A C 2.117 179.571 177.584 -0.217 0.000 1.181 130 A CA 1.772 53.666 52.037 -0.239 0.000 0.623 130 A CB -0.613 18.288 19.000 -0.165 0.000 0.818 130 A HN 0.285 nan 8.150 nan 0.000 0.443 131 Q N -0.130 119.578 119.800 -0.154 0.000 2.050 131 Q HA -0.050 4.280 4.340 -0.016 0.000 0.202 131 Q C 2.091 178.021 176.000 -0.118 0.000 0.980 131 Q CA 2.290 58.022 55.803 -0.118 0.000 0.840 131 Q CB -0.649 28.037 28.738 -0.088 0.000 0.898 131 Q HN 0.553 nan 8.270 nan 0.000 0.424 132 A N 0.533 123.290 122.820 -0.105 0.000 1.940 132 A HA -0.227 4.083 4.320 -0.016 0.000 0.219 132 A C 1.934 179.453 177.584 -0.108 0.000 1.176 132 A CA 1.790 53.807 52.037 -0.032 0.000 0.631 132 A CB -0.461 18.599 19.000 0.101 0.000 0.814 132 A HN 0.399 nan 8.150 nan 0.000 0.446 133 K N 0.114 120.235 120.400 -0.464 0.000 2.062 133 K HA -0.151 4.160 4.320 -0.016 0.000 0.205 133 K C 2.084 178.523 176.600 -0.269 0.000 1.051 133 K CA 1.537 57.436 56.287 -0.647 0.000 0.941 133 K CB -0.234 31.686 32.500 -0.967 0.000 0.719 133 K HN 0.743 nan 8.250 nan 0.000 0.440 134 K N 1.229 121.502 120.400 -0.211 0.000 2.211 134 K HA -0.119 4.191 4.320 -0.016 0.000 0.203 134 K C 1.278 177.834 176.600 -0.073 0.000 1.050 134 K CA 1.365 57.576 56.287 -0.126 0.000 0.945 134 K CB -0.057 32.376 32.500 -0.112 0.000 0.732 134 K HN 0.157 nan 8.250 nan 0.000 0.451 135 E N 1.132 121.296 120.200 -0.060 0.000 2.511 135 E HA -0.025 4.316 4.350 -0.016 0.000 0.196 135 E C -0.529 176.073 176.600 0.004 0.000 1.066 135 E CA -0.029 56.357 56.400 -0.024 0.000 0.871 135 E CB -0.000 29.689 29.700 -0.018 0.000 0.863 135 E HN 0.180 nan 8.360 nan 0.000 0.520 136 K N 0.416 120.829 120.400 0.022 0.000 3.148 136 K HA -0.190 4.120 4.320 -0.016 0.000 0.267 136 K C -0.751 175.898 176.600 0.080 0.000 0.996 136 K CA 0.421 56.754 56.287 0.078 0.000 0.737 136 K CB -1.880 30.649 32.500 0.049 0.000 1.308 136 K HN 0.178 nan 8.250 nan 0.000 0.470 137 L N 0.848 122.130 121.223 0.098 0.000 2.331 137 L HA 0.178 4.509 4.340 -0.016 0.000 0.278 137 L C 1.450 178.256 176.870 -0.107 0.000 1.106 137 L CA -0.404 54.446 54.840 0.016 0.000 0.824 137 L CB 0.653 42.717 42.059 0.010 0.000 1.142 137 L HN 0.412 nan 8.230 nan 0.000 0.443 138 N N 2.222 120.781 118.700 -0.236 0.000 1.691 138 N HA -0.383 4.347 4.740 -0.016 0.000 0.146 138 N C 1.309 176.214 175.510 -1.007 0.000 0.436 138 N CA 2.539 55.182 53.050 -0.678 0.000 1.237 138 N CB -0.708 37.346 38.487 -0.722 0.000 1.356 138 N HN 0.600 nan 8.380 nan 0.000 0.422 139 I N 0.038 119.920 120.570 -1.148 0.000 2.236 139 I HA -0.247 3.913 4.170 -0.016 0.000 0.249 139 I C 1.750 177.453 176.117 -0.690 0.000 1.102 139 I CA 1.819 62.539 61.300 -0.966 0.000 1.365 139 I CB -0.332 36.984 38.000 -1.141 0.000 1.051 139 I HN 0.416 nan 8.210 nan 0.000 0.420 140 W N 0.811 121.986 121.300 -0.210 0.000 3.353 140 W HA 0.114 4.768 4.660 -0.011 0.000 0.304 140 W C 1.589 178.057 176.519 -0.084 0.000 1.273 140 W CA -0.453 56.820 57.345 -0.120 0.000 1.773 140 W CB -0.221 29.171 29.460 -0.113 0.000 1.095 140 W HN 0.037 nan 8.180 nan 0.000 0.676 141 S N 0.000 115.731 115.700 0.052 0.000 2.498 141 S HA 0.000 4.460 4.470 -0.016 0.000 0.327 141 S CA 0.000 58.239 58.200 0.064 0.000 1.107 141 S CB 0.000 63.227 63.200 0.045 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517