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 1rbz_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARVAVLISGT GSNLQALIDS TREPNSSAQI DIVISNKAAV AGLDKAERAG DATA SEQUENCE IPTRVINHKL YKNRVEFDSA IDLVLEEFSI DIVCLAGFMR ILSGPFVQKW DATA SEQUENCE NGKMLNIHPS LLPSFKGSNA HEQALETGVT VTGCTVHFVA EDVDAGQIIL DATA SEQUENCE QEAVPVKRGD TVATLSERVK LAEHKIFPAA LQLVASGTVQ LGENGKICWV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 R N 1.040 121.559 120.500 0.032 0.000 2.221 2 R HA 0.563 4.903 4.340 -0.000 0.000 0.327 2 R C -0.686 175.626 176.300 0.019 0.000 1.033 2 R CA -0.398 55.721 56.100 0.032 0.000 0.887 2 R CB 1.474 31.811 30.300 0.061 0.000 1.057 2 R HN 0.449 nan 8.270 nan 0.000 0.455 3 V N 2.005 121.907 119.914 -0.020 0.000 2.581 3 V HA 0.657 4.777 4.120 -0.000 0.000 0.303 3 V C -0.074 175.955 176.094 -0.109 0.000 1.041 3 V CA -0.922 61.338 62.300 -0.067 0.000 0.907 3 V CB 1.811 33.579 31.823 -0.092 0.000 0.994 3 V HN 0.880 nan 8.190 nan 0.000 0.442 4 A N 3.692 126.413 122.820 -0.165 0.000 2.331 4 A HA 0.845 5.165 4.320 -0.000 0.000 0.320 4 A C -0.896 176.549 177.584 -0.231 0.000 1.138 4 A CA -0.546 51.358 52.037 -0.221 0.000 0.790 4 A CB 1.552 20.384 19.000 -0.281 0.000 1.206 4 A HN 0.668 nan 8.150 nan 0.000 0.470 5 V N 3.811 123.598 119.914 -0.213 0.000 2.384 5 V HA 0.361 4.481 4.120 -0.000 0.000 0.287 5 V C -0.241 175.739 176.094 -0.190 0.000 1.020 5 V CA -0.302 61.885 62.300 -0.189 0.000 0.850 5 V CB 1.143 32.871 31.823 -0.157 0.000 0.987 5 V HN 0.748 nan 8.190 nan 0.000 0.436 6 L N 6.792 127.880 121.223 -0.225 0.000 2.289 6 L HA 0.706 5.046 4.340 -0.000 0.000 0.285 6 L C -0.203 176.660 176.870 -0.012 0.000 1.049 6 L CA -0.358 54.308 54.840 -0.289 0.000 0.804 6 L CB 1.262 42.825 42.059 -0.827 0.000 1.195 6 L HN 0.674 nan 8.230 nan 0.000 0.428 7 I N -0.961 119.697 120.570 0.146 0.000 3.145 7 I HA 0.595 4.764 4.170 -0.000 0.000 0.313 7 I C -0.038 176.258 176.117 0.298 0.000 1.122 7 I CA -0.531 60.905 61.300 0.227 0.000 0.987 7 I CB 2.469 40.533 38.000 0.106 0.000 1.236 7 I HN 0.396 nan 8.210 nan 0.000 0.453 8 S N 0.768 116.570 115.700 0.171 0.000 2.744 8 S HA 0.534 5.004 4.470 -0.000 0.000 0.265 8 S C 0.328 174.956 174.600 0.047 0.000 1.065 8 S CA 0.127 58.371 58.200 0.074 0.000 1.191 8 S CB 1.103 64.264 63.200 -0.066 0.000 1.150 8 S HN 1.054 nan 8.310 nan 0.000 0.646 9 G N 1.734 110.568 108.800 0.057 0.000 3.433 9 G HA2 0.266 4.226 3.960 -0.000 0.000 0.173 9 G HA3 0.266 4.226 3.960 -0.000 0.000 0.173 9 G C 0.835 175.761 174.900 0.044 0.000 1.196 9 G CA 0.484 45.609 45.100 0.042 0.000 1.062 9 G HN 0.194 nan 8.290 nan 0.000 0.699 10 T N -1.293 113.287 114.554 0.043 0.000 3.035 10 T HA 0.299 4.649 4.350 -0.000 0.000 0.268 10 T C 1.831 176.559 174.700 0.046 0.000 1.109 10 T CA 1.339 63.464 62.100 0.041 0.000 1.119 10 T CB -0.437 68.455 68.868 0.041 0.000 0.900 10 T HN 2.245 nan 8.240 nan 0.000 0.503 11 G N 1.624 110.461 108.800 0.061 0.000 2.338 11 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.296 11 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.296 11 G C 0.881 175.822 174.900 0.069 0.000 1.040 11 G CA 0.702 45.841 45.100 0.065 0.000 1.004 11 G HN 0.961 nan 8.290 nan 0.000 0.509 12 S N -0.433 115.331 115.700 0.106 0.000 2.402 12 S HA -0.168 4.302 4.470 -0.000 0.000 0.233 12 S C 1.788 176.496 174.600 0.179 0.000 1.030 12 S CA 1.392 59.687 58.200 0.157 0.000 1.003 12 S CB -0.114 63.211 63.200 0.208 0.000 0.813 12 S HN 0.583 nan 8.310 nan 0.000 0.477 13 N N 0.886 119.704 118.700 0.195 0.000 2.412 13 N HA 0.177 4.917 4.740 -0.000 0.000 0.184 13 N C 1.404 176.913 175.510 -0.001 0.000 1.101 13 N CA 0.242 53.402 53.050 0.185 0.000 0.881 13 N CB -0.103 38.640 38.487 0.427 0.000 0.969 13 N HN 0.298 nan 8.380 nan 0.000 0.459 14 L N 1.881 123.092 121.223 -0.020 0.000 1.989 14 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 14 L C 2.401 179.205 176.870 -0.111 0.000 1.071 14 L CA 1.910 56.704 54.840 -0.077 0.000 0.749 14 L CB -0.722 41.309 42.059 -0.046 0.000 0.890 14 L HN -0.008 nan 8.230 nan 0.000 0.431 15 Q N -0.364 119.367 119.800 -0.115 0.000 2.084 15 Q HA -0.137 4.202 4.340 -0.000 0.000 0.202 15 Q C 2.159 178.069 176.000 -0.151 0.000 0.978 15 Q CA 2.107 57.835 55.803 -0.126 0.000 0.844 15 Q CB -0.518 28.145 28.738 -0.126 0.000 0.898 15 Q HN 0.632 nan 8.270 nan 0.000 0.426 16 A N -0.063 122.630 122.820 -0.212 0.000 1.933 16 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 16 A C 2.087 179.597 177.584 -0.123 0.000 1.175 16 A CA 1.430 53.364 52.037 -0.171 0.000 0.628 16 A CB -0.749 18.146 19.000 -0.176 0.000 0.814 16 A HN 0.450 nan 8.150 nan 0.000 0.444 17 L N -0.706 120.420 121.223 -0.161 0.000 2.056 17 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 17 L C 2.481 179.265 176.870 -0.143 0.000 1.078 17 L CA 1.159 55.879 54.840 -0.200 0.000 0.749 17 L CB -0.517 41.353 42.059 -0.314 0.000 0.901 17 L HN 0.385 nan 8.230 nan 0.000 0.433 18 I N -0.133 120.364 120.570 -0.122 0.000 2.142 18 I HA -0.292 3.878 4.170 -0.000 0.000 0.240 18 I C 2.143 178.218 176.117 -0.070 0.000 1.078 18 I CA 1.279 62.525 61.300 -0.090 0.000 1.343 18 I CB -0.426 37.527 38.000 -0.078 0.000 1.046 18 I HN 0.255 nan 8.210 nan 0.000 0.405 19 D N 0.269 120.628 120.400 -0.069 0.000 2.123 19 D HA -0.195 4.445 4.640 -0.000 0.000 0.196 19 D C 2.268 178.542 176.300 -0.043 0.000 0.992 19 D CA 1.615 55.585 54.000 -0.050 0.000 0.833 19 D CB -0.365 40.406 40.800 -0.048 0.000 0.954 19 D HN 0.210 nan 8.370 nan 0.000 0.455 20 S N 0.099 115.768 115.700 -0.051 0.000 2.359 20 S HA -0.185 4.285 4.470 -0.000 0.000 0.224 20 S C 2.115 176.690 174.600 -0.041 0.000 1.035 20 S CA 2.533 60.709 58.200 -0.041 0.000 1.018 20 S CB -0.592 62.578 63.200 -0.050 0.000 0.876 20 S HN 0.445 nan 8.310 nan 0.000 0.448 21 T N -0.686 113.835 114.554 -0.054 0.000 2.929 21 T HA 0.031 4.381 4.350 -0.000 0.000 0.271 21 T C 1.634 176.315 174.700 -0.032 0.000 1.085 21 T CA 0.817 62.889 62.100 -0.046 0.000 1.125 21 T CB -0.439 68.395 68.868 -0.057 0.000 0.874 21 T HN 0.463 nan 8.240 nan 0.000 0.494 22 R N 0.861 121.343 120.500 -0.031 0.000 2.334 22 R HA 0.219 4.559 4.340 -0.000 0.000 0.220 22 R C 0.023 176.314 176.300 -0.016 0.000 0.917 22 R CA -0.086 56.000 56.100 -0.022 0.000 1.073 22 R CB 0.276 30.562 30.300 -0.023 0.000 1.056 22 R HN 0.475 nan 8.270 nan 0.000 0.506 23 E N 1.336 121.527 120.200 -0.016 0.000 2.349 23 E HA 0.195 4.545 4.350 -0.000 0.000 0.265 23 E C -2.312 174.284 176.600 -0.006 0.000 1.064 23 E CA -2.540 53.854 56.400 -0.009 0.000 0.886 23 E CB 0.291 29.987 29.700 -0.007 0.000 1.036 23 E HN -0.118 nan 8.360 nan 0.000 0.413 24 P HA 0.042 nan 4.420 nan 0.000 0.266 24 P C -0.250 177.051 177.300 0.000 0.000 1.195 24 P CA 0.259 63.359 63.100 -0.001 0.000 0.768 24 P CB 0.355 32.056 31.700 0.001 0.000 0.838 25 N N -1.602 117.099 118.700 0.000 0.000 2.901 25 N HA -0.144 4.596 4.740 -0.000 0.000 0.248 25 N C -0.046 175.464 175.510 -0.001 0.000 1.044 25 N CA 0.848 53.899 53.050 0.002 0.000 0.847 25 N CB -1.764 36.727 38.487 0.006 0.000 1.127 25 N HN 0.498 nan 8.380 nan 0.000 0.562 26 S N -0.461 115.236 115.700 -0.005 0.000 2.576 26 S HA 0.383 4.853 4.470 -0.000 0.000 0.276 26 S C 1.149 175.743 174.600 -0.009 0.000 1.339 26 S CA 0.116 58.310 58.200 -0.010 0.000 1.039 26 S CB 0.921 64.111 63.200 -0.017 0.000 0.902 26 S HN 0.214 nan 8.310 nan 0.000 0.516 27 S N 2.382 118.074 115.700 -0.012 0.000 2.557 27 S HA 0.528 4.998 4.470 -0.000 0.000 0.223 27 S C 0.132 174.724 174.600 -0.013 0.000 0.969 27 S CA 0.019 58.213 58.200 -0.010 0.000 0.927 27 S CB 0.183 63.377 63.200 -0.010 0.000 0.806 27 S HN 0.897 nan 8.310 nan 0.000 0.489 28 A N 1.692 124.499 122.820 -0.021 0.000 2.566 28 A HA 0.796 5.116 4.320 -0.000 0.000 0.292 28 A C -1.446 176.120 177.584 -0.029 0.000 1.112 28 A CA -0.968 51.054 52.037 -0.026 0.000 0.707 28 A CB 1.312 20.287 19.000 -0.042 0.000 1.302 28 A HN 0.291 nan 8.150 nan 0.000 0.409 29 Q N 0.810 120.593 119.800 -0.028 0.000 2.315 29 Q HA 0.638 4.978 4.340 -0.000 0.000 0.273 29 Q C -1.417 174.561 176.000 -0.037 0.000 1.053 29 Q CA -0.833 54.953 55.803 -0.028 0.000 0.817 29 Q CB 1.700 30.432 28.738 -0.010 0.000 1.326 29 Q HN 0.445 nan 8.270 nan 0.000 0.423 30 I N 2.773 123.313 120.570 -0.050 0.000 2.337 30 I HA 0.100 4.269 4.170 -0.000 0.000 0.291 30 I C 0.061 176.154 176.117 -0.039 0.000 1.046 30 I CA -0.020 61.240 61.300 -0.067 0.000 1.324 30 I CB 0.669 38.617 38.000 -0.088 0.000 1.409 30 I HN 0.852 nan 8.210 nan 0.000 0.494 31 D N 5.920 126.302 120.400 -0.030 0.000 2.392 31 D HA 0.287 4.927 4.640 -0.000 0.000 0.206 31 D C 0.540 176.823 176.300 -0.028 0.000 1.046 31 D CA 0.675 54.692 54.000 0.027 0.000 0.865 31 D CB 1.900 42.764 40.800 0.107 0.000 0.969 31 D HN 0.432 nan 8.370 nan 0.000 0.509 32 I N 0.342 120.818 120.570 -0.157 0.000 2.828 32 I HA 0.165 4.335 4.170 -0.000 0.000 0.295 32 I C -2.036 173.932 176.117 -0.248 0.000 1.459 32 I CA -0.652 60.468 61.300 -0.300 0.000 1.015 32 I CB 2.433 39.990 38.000 -0.739 0.000 1.345 32 I HN -0.429 nan 8.210 nan 0.000 0.449 33 V N 7.545 127.334 119.914 -0.209 0.000 2.444 33 V HA 0.537 4.656 4.120 -0.000 0.000 0.294 33 V C -0.298 175.706 176.094 -0.150 0.000 1.022 33 V CA -0.357 61.849 62.300 -0.156 0.000 0.850 33 V CB 1.697 33.463 31.823 -0.096 0.000 0.992 33 V HN 0.410 nan 8.190 nan 0.000 0.426 34 I N 3.701 124.181 120.570 -0.150 0.000 2.406 34 I HA 0.541 4.710 4.170 -0.000 0.000 0.290 34 I C 0.000 176.110 176.117 -0.012 0.000 0.999 34 I CA -0.168 61.066 61.300 -0.109 0.000 1.124 34 I CB 2.074 39.967 38.000 -0.179 0.000 1.289 34 I HN 0.597 nan 8.210 nan 0.000 0.441 35 S N 4.149 119.886 115.700 0.061 0.000 2.532 35 S HA 0.339 4.809 4.470 -0.000 0.000 0.301 35 S C 0.536 175.268 174.600 0.220 0.000 1.083 35 S CA -0.820 57.469 58.200 0.149 0.000 1.025 35 S CB 1.084 64.344 63.200 0.101 0.000 1.056 35 S HN 0.752 nan 8.310 nan 0.000 0.494 36 N N 2.860 121.742 118.700 0.303 0.000 2.280 36 N HA 0.123 4.863 4.740 -0.000 0.000 0.192 36 N C -0.611 175.039 175.510 0.234 0.000 1.109 36 N CA -0.122 53.139 53.050 0.352 0.000 0.855 36 N CB 0.140 38.864 38.487 0.395 0.000 0.974 36 N HN 0.430 nan 8.380 nan 0.000 0.482 37 K N 0.407 120.900 120.400 0.156 0.000 2.443 37 K HA 0.567 4.887 4.320 -0.000 0.000 0.252 37 K C -0.948 175.698 176.600 0.076 0.000 0.933 37 K CA -0.700 55.648 56.287 0.101 0.000 0.792 37 K CB 2.698 35.243 32.500 0.076 0.000 1.185 37 K HN 0.087 nan 8.250 nan 0.000 0.425 38 A N 1.468 124.322 122.820 0.057 0.000 2.332 38 A HA 0.557 4.877 4.320 -0.000 0.000 0.258 38 A C 0.753 178.357 177.584 0.034 0.000 1.087 38 A CA 0.619 52.683 52.037 0.045 0.000 0.802 38 A CB -0.017 19.005 19.000 0.036 0.000 1.042 38 A HN 1.148 nan 8.150 nan 0.000 0.489 39 A N -0.755 122.083 122.820 0.030 0.000 2.798 39 A HA -0.043 4.277 4.320 -0.000 0.000 0.282 39 A C 0.652 178.249 177.584 0.023 0.000 1.464 39 A CA 1.016 53.067 52.037 0.023 0.000 0.844 39 A CB -2.870 16.140 19.000 0.018 0.000 1.006 39 A HN 2.329 nan 8.150 nan 0.000 0.577 40 V N -4.070 115.861 119.914 0.028 0.000 2.904 40 V HA 0.783 4.903 4.120 -0.000 0.000 0.305 40 V C 1.601 177.709 176.094 0.024 0.000 1.067 40 V CA 0.066 62.382 62.300 0.027 0.000 1.044 40 V CB 0.974 32.819 31.823 0.036 0.000 1.050 40 V HN 1.583 nan 8.190 nan 0.000 0.475 41 A N 2.643 125.476 122.820 0.021 0.000 2.024 41 A HA 0.016 4.335 4.320 -0.000 0.000 0.220 41 A C 2.124 179.718 177.584 0.017 0.000 1.164 41 A CA 2.003 54.051 52.037 0.018 0.000 0.643 41 A CB -1.280 17.730 19.000 0.018 0.000 0.806 41 A HN 1.466 nan 8.150 nan 0.000 0.451 42 G N -0.116 108.698 108.800 0.023 0.000 2.422 42 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.218 42 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.218 42 G C 1.509 176.414 174.900 0.009 0.000 1.146 42 G CA 1.015 46.127 45.100 0.019 0.000 0.769 42 G HN 0.462 nan 8.290 nan 0.000 0.547 43 L N 0.483 121.714 121.223 0.013 0.000 2.083 43 L HA -0.059 4.281 4.340 -0.000 0.000 0.209 43 L C 2.479 179.351 176.870 0.003 0.000 1.083 43 L CA 1.147 55.991 54.840 0.007 0.000 0.752 43 L CB -0.330 41.738 42.059 0.015 0.000 0.899 43 L HN 0.108 nan 8.230 nan 0.000 0.433 44 D N 0.255 120.659 120.400 0.006 0.000 2.144 44 D HA -0.159 4.481 4.640 -0.000 0.000 0.199 44 D C 2.155 178.454 176.300 -0.002 0.000 0.984 44 D CA 1.145 55.148 54.000 0.003 0.000 0.834 44 D CB -0.026 40.778 40.800 0.006 0.000 0.955 44 D HN 0.332 nan 8.370 nan 0.000 0.465 45 K N 0.783 121.180 120.400 -0.005 0.000 2.097 45 K HA -0.025 4.295 4.320 -0.000 0.000 0.205 45 K C 2.179 178.768 176.600 -0.019 0.000 1.050 45 K CA 1.018 57.298 56.287 -0.013 0.000 0.938 45 K CB -0.016 32.474 32.500 -0.016 0.000 0.718 45 K HN 0.006 nan 8.250 nan 0.000 0.442 46 A N 1.873 124.682 122.820 -0.019 0.000 1.877 46 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 46 A C 1.923 179.498 177.584 -0.016 0.000 1.186 46 A CA 1.511 53.533 52.037 -0.025 0.000 0.620 46 A CB -0.418 18.563 19.000 -0.031 0.000 0.822 46 A HN 0.287 nan 8.150 nan 0.000 0.443 47 E N -0.428 119.767 120.200 -0.008 0.000 2.110 47 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 47 E C 2.257 178.856 176.600 -0.003 0.000 0.988 47 E CA 1.127 57.526 56.400 -0.002 0.000 0.804 47 E CB -0.191 29.511 29.700 0.003 0.000 0.745 47 E HN 0.521 nan 8.360 nan 0.000 0.458 48 R N 0.257 120.753 120.500 -0.006 0.000 2.148 48 R HA -0.003 4.337 4.340 -0.000 0.000 0.227 48 R C 2.024 178.318 176.300 -0.010 0.000 1.103 48 R CA 0.967 57.063 56.100 -0.006 0.000 0.983 48 R CB -0.072 30.223 30.300 -0.008 0.000 0.874 48 R HN 0.064 nan 8.270 nan 0.000 0.451 49 A N 0.318 123.130 122.820 -0.014 0.000 2.251 49 A HA 0.217 4.537 4.320 -0.000 0.000 0.209 49 A C 1.231 178.808 177.584 -0.012 0.000 1.187 49 A CA 0.631 52.657 52.037 -0.017 0.000 0.823 49 A CB -0.014 18.969 19.000 -0.028 0.000 0.846 49 A HN 0.411 nan 8.150 nan 0.000 0.486 50 G N -0.448 108.348 108.800 -0.006 0.000 2.225 50 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.264 50 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.264 50 G C -0.114 174.790 174.900 0.006 0.000 1.060 50 G CA 0.388 45.489 45.100 0.002 0.000 0.833 50 G HN 0.509 nan 8.290 nan 0.000 0.498 51 I N 0.501 121.070 120.570 -0.001 0.000 2.378 51 I HA 0.308 4.477 4.170 -0.000 0.000 0.291 51 I C -1.970 174.148 176.117 0.002 0.000 0.992 51 I CA -2.619 58.680 61.300 -0.002 0.000 1.154 51 I CB 1.942 39.926 38.000 -0.028 0.000 1.315 51 I HN -0.145 nan 8.210 nan 0.000 0.448 52 P HA 0.035 nan 4.420 nan 0.000 0.265 52 P C -0.541 176.736 177.300 -0.038 0.000 1.187 52 P CA 0.134 63.262 63.100 0.047 0.000 0.766 52 P CB 0.451 32.259 31.700 0.180 0.000 0.820 53 T N 0.699 115.239 114.554 -0.023 0.000 2.906 53 T HA 0.779 5.129 4.350 -0.000 0.000 0.295 53 T C -0.654 174.025 174.700 -0.036 0.000 1.075 53 T CA -1.049 61.018 62.100 -0.054 0.000 1.005 53 T CB 1.749 70.603 68.868 -0.023 0.000 1.136 53 T HN 0.135 nan 8.240 nan 0.000 0.498 54 R N 0.684 121.154 120.500 -0.050 0.000 2.626 54 R HA 0.630 4.970 4.340 -0.000 0.000 0.274 54 R C -1.647 174.663 176.300 0.015 0.000 1.031 54 R CA -0.721 55.373 56.100 -0.011 0.000 0.898 54 R CB 2.327 32.606 30.300 -0.035 0.000 1.222 54 R HN 0.635 nan 8.270 nan 0.000 0.455 55 V N 4.266 124.213 119.914 0.054 0.000 2.417 55 V HA 0.550 4.670 4.120 -0.000 0.000 0.291 55 V C 0.190 176.363 176.094 0.132 0.000 1.024 55 V CA -0.601 61.753 62.300 0.089 0.000 0.861 55 V CB 1.798 33.669 31.823 0.081 0.000 0.985 55 V HN 0.562 nan 8.190 nan 0.000 0.436 56 I N 4.291 124.977 120.570 0.194 0.000 2.537 56 I HA 0.296 4.466 4.170 -0.000 0.000 0.276 56 I C 0.037 176.410 176.117 0.427 0.000 1.063 56 I CA -0.430 61.047 61.300 0.294 0.000 1.144 56 I CB 1.239 39.369 38.000 0.217 0.000 1.252 56 I HN 0.506 nan 8.210 nan 0.000 0.480 57 N N 5.685 124.579 118.700 0.323 0.000 2.416 57 N HA -0.070 4.670 4.740 -0.000 0.000 0.271 57 N C 1.526 177.152 175.510 0.193 0.000 1.245 57 N CA 0.278 53.444 53.050 0.193 0.000 0.940 57 N CB 0.517 39.049 38.487 0.075 0.000 1.175 57 N HN 0.526 nan 8.380 nan 0.000 0.483 58 H N 3.077 122.053 119.070 -0.157 0.000 2.456 58 H HA -0.057 4.499 4.556 -0.000 0.000 0.296 58 H C 0.195 175.436 175.328 -0.145 0.000 1.079 58 H CA 0.983 56.643 56.048 -0.646 0.000 1.322 58 H CB 0.150 29.010 29.762 -1.503 0.000 1.388 58 H HN 0.437 nan 8.280 nan 0.000 0.538 59 K N 0.855 120.841 120.400 -0.690 0.000 2.632 59 K HA 0.146 4.466 4.320 -0.000 0.000 0.196 59 K C 0.723 177.235 176.600 -0.147 0.000 1.023 59 K CA 0.013 56.053 56.287 -0.412 0.000 1.098 59 K CB 0.234 32.465 32.500 -0.448 0.000 0.862 59 K HN 0.366 nan 8.250 nan 0.000 0.504 60 L N -0.160 121.051 121.223 -0.021 0.000 3.069 60 L HA 0.252 4.592 4.340 -0.000 0.000 0.271 60 L C -0.659 176.010 176.870 -0.335 0.000 1.201 60 L CA -0.361 54.387 54.840 -0.154 0.000 1.015 60 L CB 0.277 42.210 42.059 -0.209 0.000 1.371 60 L HN 0.031 nan 8.230 nan 0.000 0.574 61 Y N -0.563 119.745 120.300 0.013 0.000 2.485 61 Y HA 0.330 4.880 4.550 -0.000 0.000 0.345 61 Y C 1.183 177.108 175.900 0.041 0.000 0.998 61 Y CA -1.139 56.998 58.100 0.063 0.000 1.059 61 Y CB 1.508 40.061 38.460 0.154 0.000 1.234 61 Y HN -0.187 nan 8.280 nan 0.000 0.461 62 K N 1.224 121.728 120.400 0.173 0.000 2.063 62 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 62 K C 0.205 176.878 176.600 0.122 0.000 1.048 62 K CA 1.684 58.037 56.287 0.111 0.000 0.928 62 K CB -0.068 32.487 32.500 0.092 0.000 0.713 62 K HN 0.785 nan 8.250 nan 0.000 0.442 63 N N -1.566 117.235 118.700 0.169 0.000 3.204 63 N HA 0.129 4.869 4.740 -0.000 0.000 0.285 63 N C 0.232 175.848 175.510 0.177 0.000 1.536 63 N CA -0.706 52.428 53.050 0.140 0.000 0.832 63 N CB 0.749 39.301 38.487 0.109 0.000 1.645 63 N HN -0.260 nan 8.380 nan 0.000 0.586 64 R N -0.269 120.317 120.500 0.144 0.000 2.073 64 R HA 0.019 4.359 4.340 -0.000 0.000 0.234 64 R C 1.864 178.257 176.300 0.156 0.000 1.134 64 R CA 1.553 57.759 56.100 0.178 0.000 0.952 64 R CB -0.605 29.772 30.300 0.130 0.000 0.850 64 R HN 0.342 nan 8.270 nan 0.000 0.433 65 V N 1.714 121.704 119.914 0.125 0.000 2.324 65 V HA -0.278 3.842 4.120 -0.000 0.000 0.250 65 V C 2.063 178.219 176.094 0.103 0.000 1.060 65 V CA 1.965 64.332 62.300 0.112 0.000 1.042 65 V CB -0.481 31.406 31.823 0.107 0.000 0.650 65 V HN 0.393 nan 8.190 nan 0.000 0.450 66 E N -0.802 119.483 120.200 0.141 0.000 2.107 66 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 66 E C 2.067 178.675 176.600 0.013 0.000 0.982 66 E CA 1.230 57.736 56.400 0.177 0.000 0.809 66 E CB -0.204 29.687 29.700 0.318 0.000 0.756 66 E HN 0.640 nan 8.360 nan 0.000 0.459 67 F N 2.751 122.534 119.950 -0.278 0.000 2.186 67 F HA -0.154 4.373 4.527 -0.000 0.000 0.299 67 F C 1.418 176.965 175.800 -0.421 0.000 1.090 67 F CA 1.505 59.070 58.000 -0.725 0.000 1.307 67 F CB -0.091 38.676 39.000 -0.388 0.000 1.019 67 F HN -0.148 nan 8.300 nan 0.000 0.489 68 D N -0.272 119.878 120.400 -0.416 0.000 2.144 68 D HA -0.121 4.519 4.640 -0.000 0.000 0.200 68 D C 2.476 178.662 176.300 -0.190 0.000 0.978 68 D CA 1.532 55.229 54.000 -0.506 0.000 0.833 68 D CB -0.460 40.194 40.800 -0.243 0.000 0.961 68 D HN 0.246 nan 8.370 nan 0.000 0.470 69 S N 0.364 116.039 115.700 -0.043 0.000 2.382 69 S HA -0.125 4.345 4.470 -0.000 0.000 0.228 69 S C 2.090 176.698 174.600 0.012 0.000 1.027 69 S CA 1.007 59.245 58.200 0.063 0.000 0.991 69 S CB -0.246 63.006 63.200 0.086 0.000 0.823 69 S HN 0.367 nan 8.310 nan 0.000 0.469 70 A N 1.494 124.252 122.820 -0.103 0.000 1.902 70 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 70 A C 2.071 179.582 177.584 -0.120 0.000 1.181 70 A CA 1.169 53.161 52.037 -0.075 0.000 0.623 70 A CB -0.673 18.238 19.000 -0.148 0.000 0.818 70 A HN 0.478 nan 8.150 nan 0.000 0.443 71 I N -0.537 119.854 120.570 -0.297 0.000 2.202 71 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 71 I C 2.264 178.385 176.117 0.006 0.000 1.091 71 I CA 1.932 63.076 61.300 -0.259 0.000 1.368 71 I CB -0.386 37.283 38.000 -0.552 0.000 1.058 71 I HN 0.366 nan 8.210 nan 0.000 0.410 72 D N 0.867 121.389 120.400 0.203 0.000 2.218 72 D HA -0.184 4.456 4.640 -0.000 0.000 0.204 72 D C 2.257 178.680 176.300 0.206 0.000 0.976 72 D CA 0.831 55.034 54.000 0.339 0.000 0.853 72 D CB 0.053 41.100 40.800 0.412 0.000 0.939 72 D HN 0.236 nan 8.370 nan 0.000 0.481 73 L N -0.376 120.927 121.223 0.133 0.000 2.017 73 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 73 L C 2.201 179.152 176.870 0.136 0.000 1.073 73 L CA 0.945 55.856 54.840 0.118 0.000 0.745 73 L CB -0.215 41.902 42.059 0.097 0.000 0.894 73 L HN 0.041 nan 8.230 nan 0.000 0.432 74 V N 0.332 120.315 119.914 0.116 0.000 2.343 74 V HA -0.320 3.799 4.120 -0.000 0.000 0.247 74 V C 2.471 178.687 176.094 0.202 0.000 1.051 74 V CA 1.674 64.066 62.300 0.152 0.000 1.036 74 V CB -0.422 31.418 31.823 0.029 0.000 0.654 74 V HN 0.397 nan 8.190 nan 0.000 0.451 75 L N -0.411 120.888 121.223 0.126 0.000 2.079 75 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 75 L C 2.747 179.774 176.870 0.263 0.000 1.081 75 L CA 1.400 56.331 54.840 0.153 0.000 0.752 75 L CB -0.698 41.440 42.059 0.132 0.000 0.896 75 L HN 0.337 nan 8.230 nan 0.000 0.433 76 E N 0.332 120.674 120.200 0.238 0.000 2.072 76 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 76 E C 2.036 178.730 176.600 0.157 0.000 0.985 76 E CA 0.982 57.489 56.400 0.178 0.000 0.801 76 E CB -0.142 29.631 29.700 0.122 0.000 0.750 76 E HN 0.545 nan 8.360 nan 0.000 0.452 77 E N -0.306 120.006 120.200 0.186 0.000 2.097 77 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 77 E C 1.158 177.773 176.600 0.025 0.000 1.000 77 E CA 0.968 57.435 56.400 0.111 0.000 0.804 77 E CB -0.164 29.639 29.700 0.172 0.000 0.740 77 E HN 0.192 nan 8.360 nan 0.000 0.454 78 F N 0.641 120.609 119.950 0.031 0.000 2.660 78 F HA 0.098 4.625 4.527 -0.000 0.000 0.302 78 F C 0.527 176.347 175.800 0.034 0.000 1.103 78 F CA 0.152 58.165 58.000 0.022 0.000 1.340 78 F CB -0.126 38.879 39.000 0.008 0.000 1.048 78 F HN -0.197 nan 8.300 nan 0.000 0.551 79 S N 0.597 116.407 115.700 0.183 0.000 3.280 79 S HA -0.241 4.229 4.470 -0.000 0.000 0.349 79 S C 0.032 174.733 174.600 0.167 0.000 0.936 79 S CA -0.305 57.979 58.200 0.139 0.000 1.301 79 S CB -2.212 61.030 63.200 0.070 0.000 0.907 79 S HN 0.161 nan 8.310 nan 0.000 0.516 80 I N 2.208 122.915 120.570 0.229 0.000 2.575 80 I HA 0.222 4.392 4.170 -0.000 0.000 0.285 80 I C 1.409 177.711 176.117 0.309 0.000 1.085 80 I CA -0.165 61.261 61.300 0.209 0.000 1.403 80 I CB 0.755 38.820 38.000 0.109 0.000 1.409 80 I HN 0.479 nan 8.210 nan 0.000 0.557 81 D N 5.176 125.704 120.400 0.214 0.000 2.394 81 D HA 0.258 4.898 4.640 -0.000 0.000 0.226 81 D C 0.473 176.955 176.300 0.304 0.000 0.990 81 D CA 1.014 55.149 54.000 0.226 0.000 0.902 81 D CB 1.182 42.047 40.800 0.109 0.000 1.038 81 D HN 0.329 nan 8.370 nan 0.000 0.499 82 I N 1.008 121.675 120.570 0.161 0.000 2.647 82 I HA 0.221 4.391 4.170 -0.000 0.000 0.295 82 I C -0.933 175.132 176.117 -0.086 0.000 1.078 82 I CA -0.839 60.515 61.300 0.091 0.000 1.048 82 I CB 3.337 41.368 38.000 0.053 0.000 1.239 82 I HN -0.382 nan 8.210 nan 0.000 0.421 83 V N 4.527 124.346 119.914 -0.158 0.000 2.495 83 V HA 0.392 4.512 4.120 -0.000 0.000 0.298 83 V C -0.608 175.400 176.094 -0.142 0.000 1.031 83 V CA -0.476 61.657 62.300 -0.278 0.000 0.871 83 V CB 1.696 33.210 31.823 -0.515 0.000 0.988 83 V HN 0.783 nan 8.190 nan 0.000 0.432 84 C N 5.951 125.163 119.300 -0.146 0.000 2.379 84 C HA 0.610 5.070 4.460 -0.000 0.000 0.323 84 C C -0.017 174.971 174.990 -0.004 0.000 1.262 84 C CA -0.866 58.127 59.018 -0.042 0.000 1.581 84 C CB 0.764 28.382 27.740 -0.204 0.000 2.221 84 C HN 0.716 nan 8.230 nan 0.000 0.497 85 L N 3.501 124.808 121.223 0.140 0.000 2.265 85 L HA 0.583 4.923 4.340 -0.000 0.000 0.289 85 L C 0.386 177.433 176.870 0.296 0.000 1.033 85 L CA -0.020 54.898 54.840 0.129 0.000 0.814 85 L CB 0.872 43.007 42.059 0.127 0.000 1.203 85 L HN 0.814 nan 8.230 nan 0.000 0.423 86 A N 2.597 125.571 122.820 0.258 0.000 2.664 86 A HA 0.604 4.924 4.320 -0.000 0.000 0.338 86 A C 0.835 178.543 177.584 0.208 0.000 1.280 86 A CA 0.114 52.336 52.037 0.309 0.000 0.809 86 A CB 0.515 19.665 19.000 0.250 0.000 1.114 86 A HN 1.005 nan 8.150 nan 0.000 0.479 87 G N 0.526 109.433 108.800 0.178 0.000 2.147 87 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.244 87 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.244 87 G C -0.047 174.943 174.900 0.150 0.000 1.005 87 G CA 0.284 45.461 45.100 0.129 0.000 0.713 87 G HN 1.220 nan 8.290 nan 0.000 0.515 88 F N 1.141 121.109 119.950 0.030 0.000 2.467 88 F HA 0.631 5.158 4.527 -0.000 0.000 0.362 88 F C 1.200 176.999 175.800 -0.002 0.000 1.090 88 F CA -1.010 56.995 58.000 0.009 0.000 1.202 88 F CB 0.615 39.617 39.000 0.003 0.000 1.113 88 F HN 0.027 nan 8.300 nan 0.000 0.541 89 M N 5.645 124.912 119.600 -0.555 0.000 2.404 89 M HA 0.222 4.701 4.480 -0.000 0.000 0.271 89 M C -0.248 175.719 176.300 -0.555 0.000 1.128 89 M CA 0.188 55.234 55.300 -0.423 0.000 0.982 89 M CB -0.385 32.050 32.600 -0.276 0.000 1.445 89 M HN 0.319 nan 8.290 nan 0.000 0.495 90 R N 1.235 121.164 120.500 -0.951 0.000 2.294 90 R HA 0.467 4.807 4.340 -0.000 0.000 0.319 90 R C -0.124 176.062 176.300 -0.191 0.000 0.984 90 R CA -0.716 55.030 56.100 -0.590 0.000 0.861 90 R CB 1.420 31.344 30.300 -0.627 0.000 1.104 90 R HN 0.072 nan 8.270 nan 0.000 0.451 91 I N 4.766 125.284 120.570 -0.087 0.000 2.618 91 I HA 0.047 4.217 4.170 -0.000 0.000 0.284 91 I C 0.917 177.083 176.117 0.083 0.000 1.146 91 I CA -0.055 61.261 61.300 0.026 0.000 1.425 91 I CB -0.057 37.952 38.000 0.015 0.000 1.383 91 I HN 0.338 nan 8.210 nan 0.000 0.562 92 L N 5.388 126.690 121.223 0.131 0.000 2.379 92 L HA 0.275 4.615 4.340 -0.000 0.000 0.269 92 L C 0.868 177.817 176.870 0.130 0.000 1.084 92 L CA -0.470 54.438 54.840 0.113 0.000 0.802 92 L CB 1.272 43.399 42.059 0.115 0.000 1.175 92 L HN 0.727 nan 8.230 nan 0.000 0.448 93 S N 0.395 116.174 115.700 0.131 0.000 2.592 93 S HA 0.195 4.665 4.470 -0.000 0.000 0.271 93 S C 1.202 175.913 174.600 0.184 0.000 1.326 93 S CA -0.255 58.032 58.200 0.145 0.000 1.024 93 S CB 1.410 64.692 63.200 0.137 0.000 0.921 93 S HN 0.796 nan 8.310 nan 0.000 0.527 94 G N 1.965 110.847 108.800 0.137 0.000 2.529 94 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.219 94 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.219 94 G C -1.039 173.941 174.900 0.134 0.000 1.177 94 G CA 0.997 46.171 45.100 0.123 0.000 0.773 94 G HN 0.673 nan 8.290 nan 0.000 0.573 95 P HA -0.091 nan 4.420 nan 0.000 0.215 95 P C 1.598 178.989 177.300 0.152 0.000 1.153 95 P CA 0.688 63.856 63.100 0.113 0.000 0.853 95 P CB -0.131 31.634 31.700 0.108 0.000 0.788 96 F N 0.162 120.169 119.950 0.096 0.000 2.102 96 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 96 F C 2.027 177.956 175.800 0.215 0.000 1.105 96 F CA 1.385 59.482 58.000 0.162 0.000 1.239 96 F CB -0.881 38.190 39.000 0.117 0.000 0.991 96 F HN -0.316 nan 8.300 nan 0.000 0.474 97 V N 0.640 120.777 119.914 0.371 0.000 2.287 97 V HA -0.363 3.757 4.120 -0.000 0.000 0.248 97 V C 2.324 178.492 176.094 0.123 0.000 1.053 97 V CA 2.397 64.854 62.300 0.262 0.000 1.027 97 V CB -0.879 31.079 31.823 0.226 0.000 0.646 97 V HN 0.433 nan 8.190 nan 0.000 0.447 98 Q N -0.255 119.588 119.800 0.072 0.000 2.050 98 Q HA -0.272 4.067 4.340 -0.000 0.000 0.202 98 Q C 2.392 178.348 176.000 -0.074 0.000 0.980 98 Q CA 1.876 57.681 55.803 0.004 0.000 0.840 98 Q CB -0.294 28.445 28.738 0.001 0.000 0.898 98 Q HN 0.600 nan 8.270 nan 0.000 0.424 99 K N 0.170 120.490 120.400 -0.132 0.000 2.063 99 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 99 K C 0.921 177.234 176.600 -0.479 0.000 1.048 99 K CA 1.357 57.446 56.287 -0.329 0.000 0.928 99 K CB -0.044 32.207 32.500 -0.414 0.000 0.713 99 K HN 0.231 nan 8.250 nan 0.000 0.442 100 W N 2.015 123.152 121.300 -0.272 0.000 3.400 100 W HA 0.182 4.842 4.660 -0.000 0.000 0.347 100 W C 0.069 176.520 176.519 -0.113 0.000 1.218 100 W CA -0.664 56.547 57.345 -0.223 0.000 1.837 100 W CB -0.275 28.992 29.460 -0.322 0.000 1.067 100 W HN 0.092 nan 8.180 nan 0.000 0.701 101 N N 1.094 119.804 118.700 0.017 0.000 2.359 101 N HA 0.023 4.763 4.740 -0.000 0.000 0.261 101 N C 1.338 176.796 175.510 -0.086 0.000 1.267 101 N CA 1.675 54.715 53.050 -0.017 0.000 0.864 101 N CB 0.516 38.965 38.487 -0.062 0.000 1.063 101 N HN 0.397 nan 8.380 nan 0.000 0.474 102 G N 3.286 111.978 108.800 -0.179 0.000 2.179 102 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 102 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 102 G C 0.629 175.535 174.900 0.010 0.000 0.977 102 G CA 0.222 45.072 45.100 -0.417 0.000 0.641 102 G HN 0.659 nan 8.290 nan 0.000 0.533 103 K N -1.025 119.493 120.400 0.196 0.000 2.477 103 K HA 0.396 4.716 4.320 -0.000 0.000 0.208 103 K C 0.455 177.241 176.600 0.310 0.000 1.117 103 K CA 0.031 56.496 56.287 0.297 0.000 1.039 103 K CB 0.880 33.586 32.500 0.344 0.000 0.937 103 K HN 0.552 nan 8.250 nan 0.000 0.570 104 M N 1.973 121.765 119.600 0.319 0.000 2.259 104 M HA 0.404 4.883 4.480 -0.000 0.000 0.304 104 M C -1.673 174.724 176.300 0.163 0.000 1.019 104 M CA -0.634 54.774 55.300 0.180 0.000 0.922 104 M CB 1.199 33.884 32.600 0.142 0.000 1.600 104 M HN -0.127 nan 8.290 nan 0.000 0.433 105 L N 2.882 124.137 121.223 0.052 0.000 2.322 105 L HA 0.714 5.054 4.340 -0.000 0.000 0.269 105 L C -0.818 176.021 176.870 -0.051 0.000 1.012 105 L CA -1.043 53.766 54.840 -0.052 0.000 0.815 105 L CB 1.931 43.985 42.059 -0.008 0.000 1.295 105 L HN 0.733 nan 8.230 nan 0.000 0.438 106 N N 0.764 119.265 118.700 -0.331 0.000 2.242 106 N HA 0.585 5.325 4.740 -0.000 0.000 0.292 106 N C -1.674 173.483 175.510 -0.587 0.000 1.125 106 N CA -0.546 52.288 53.050 -0.360 0.000 0.783 106 N CB 2.292 40.562 38.487 -0.361 0.000 1.558 106 N HN 0.570 nan 8.380 nan 0.000 0.472 107 I N 1.817 122.027 120.570 -0.600 0.000 2.377 107 I HA 0.434 4.604 4.170 -0.000 0.000 0.293 107 I C -1.220 174.813 176.117 -0.140 0.000 0.987 107 I CA -0.344 60.587 61.300 -0.614 0.000 1.185 107 I CB 0.857 38.255 38.000 -1.004 0.000 1.341 107 I HN 0.745 nan 8.210 nan 0.000 0.455 108 H N 7.968 126.975 119.070 -0.104 0.000 2.589 108 H HA 0.587 5.143 4.556 -0.000 0.000 0.351 108 H C -2.471 172.829 175.328 -0.047 0.000 1.074 108 H CA -2.161 53.873 56.048 -0.023 0.000 1.203 108 H CB 2.290 32.087 29.762 0.059 0.000 1.558 108 H HN 0.362 nan 8.280 nan 0.000 0.522 109 P HA 0.087 nan 4.420 nan 0.000 0.237 109 P C -1.073 176.032 177.300 -0.325 0.000 1.723 109 P CA 0.128 62.987 63.100 -0.402 0.000 0.882 109 P CB -0.318 31.110 31.700 -0.455 0.000 1.810 110 S N -0.582 115.064 115.700 -0.090 0.000 2.615 110 S HA 0.435 4.905 4.470 -0.000 0.000 0.269 110 S C -0.907 173.797 174.600 0.173 0.000 1.161 110 S CA -0.936 57.344 58.200 0.134 0.000 0.817 110 S CB 0.804 64.189 63.200 0.310 0.000 1.131 110 S HN -0.025 nan 8.310 nan 0.000 0.467 111 L N 2.245 123.555 121.223 0.144 0.000 2.328 111 L HA 0.369 4.709 4.340 -0.000 0.000 0.280 111 L C -0.218 176.669 176.870 0.028 0.000 1.111 111 L CA -0.533 54.352 54.840 0.076 0.000 0.909 111 L CB -0.027 42.064 42.059 0.053 0.000 1.277 111 L HN 0.554 nan 8.230 nan 0.000 0.433 112 L N 5.165 126.404 121.223 0.026 0.000 2.499 112 L HA 0.036 4.375 4.340 -0.000 0.000 0.281 112 L C -0.709 176.115 176.870 -0.076 0.000 1.234 112 L CA -0.927 53.874 54.840 -0.065 0.000 0.839 112 L CB 0.363 42.340 42.059 -0.137 0.000 1.104 112 L HN 0.422 nan 8.230 nan 0.000 0.500 113 P HA -0.005 nan 4.420 nan 0.000 0.242 113 P C 0.210 177.398 177.300 -0.188 0.000 1.197 113 P CA 0.163 63.178 63.100 -0.142 0.000 0.765 113 P CB 0.329 31.959 31.700 -0.118 0.000 0.936 114 S N 0.593 116.144 115.700 -0.247 0.000 2.576 114 S HA 0.248 4.718 4.470 -0.000 0.000 0.276 114 S C 0.002 174.399 174.600 -0.339 0.000 1.339 114 S CA -0.167 57.717 58.200 -0.527 0.000 1.039 114 S CB -0.529 62.160 63.200 -0.853 0.000 0.902 114 S HN 0.128 nan 8.310 nan 0.000 0.516 115 F N -0.115 119.845 119.950 0.017 0.000 2.866 115 F HA -0.201 4.326 4.527 -0.000 0.000 0.254 115 F C 0.572 176.429 175.800 0.095 0.000 1.009 115 F CA 0.003 58.030 58.000 0.044 0.000 0.907 115 F CB -2.028 36.998 39.000 0.043 0.000 0.859 115 F HN 0.445 nan 8.300 nan 0.000 0.842 116 K N 0.619 121.077 120.400 0.098 0.000 2.219 116 K HA 0.585 4.905 4.320 -0.000 0.000 0.258 116 K C 0.963 177.616 176.600 0.090 0.000 1.008 116 K CA 0.174 56.442 56.287 -0.031 0.000 0.928 116 K CB 0.723 33.157 32.500 -0.111 0.000 0.983 116 K HN 0.704 nan 8.250 nan 0.000 0.484 117 G N -0.164 108.692 108.800 0.093 0.000 2.570 117 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.686 117 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.686 117 G C 0.196 175.195 174.900 0.166 0.000 1.257 117 G CA -0.251 44.913 45.100 0.107 0.000 0.846 117 G HN 0.558 nan 8.290 nan 0.000 0.627 118 S N -0.766 114.979 115.700 0.074 0.000 2.650 118 S HA 0.074 4.544 4.470 -0.000 0.000 0.219 118 S C 0.983 175.570 174.600 -0.023 0.000 0.960 118 S CA 1.013 59.230 58.200 0.028 0.000 0.925 118 S CB -0.195 63.007 63.200 0.003 0.000 0.775 118 S HN 1.587 nan 8.310 nan 0.000 0.525 119 N N 0.691 119.380 118.700 -0.019 0.000 2.598 119 N HA 0.456 5.195 4.740 -0.000 0.000 0.309 119 N C 0.780 176.233 175.510 -0.094 0.000 1.645 119 N CA 0.077 53.098 53.050 -0.049 0.000 0.936 119 N CB 0.238 38.711 38.487 -0.023 0.000 1.323 119 N HN 0.210 nan 8.380 nan 0.000 0.497 120 A N 0.917 123.635 122.820 -0.171 0.000 1.883 120 A HA -0.233 4.086 4.320 -0.000 0.000 0.217 120 A C 1.756 179.140 177.584 -0.333 0.000 1.186 120 A CA 1.346 53.251 52.037 -0.219 0.000 0.624 120 A CB -0.873 17.923 19.000 -0.341 0.000 0.822 120 A HN 0.480 nan 8.150 nan 0.000 0.444 121 H N -0.697 118.272 119.070 -0.168 0.000 2.352 121 H HA -0.149 4.406 4.556 -0.000 0.000 0.299 121 H C 2.065 177.266 175.328 -0.212 0.000 1.097 121 H CA 1.711 57.647 56.048 -0.186 0.000 1.311 121 H CB -0.477 29.209 29.762 -0.126 0.000 1.377 121 H HN 0.812 nan 8.280 nan 0.000 0.504 122 E N 1.003 121.171 120.200 -0.054 0.000 2.077 122 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 122 E C 1.989 178.492 176.600 -0.162 0.000 0.989 122 E CA 0.937 57.289 56.400 -0.080 0.000 0.800 122 E CB 0.154 29.825 29.700 -0.049 0.000 0.746 122 E HN 0.546 nan 8.360 nan 0.000 0.452 123 Q N 0.010 119.661 119.800 -0.248 0.000 2.046 123 Q HA -0.129 4.211 4.340 -0.000 0.000 0.200 123 Q C 2.285 177.864 176.000 -0.702 0.000 0.975 123 Q CA 1.246 56.840 55.803 -0.348 0.000 0.836 123 Q CB -0.177 28.402 28.738 -0.264 0.000 0.896 123 Q HN 0.344 nan 8.270 nan 0.000 0.428 124 A N 1.255 123.443 122.820 -1.053 0.000 1.873 124 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 124 A C 2.114 179.487 177.584 -0.351 0.000 1.193 124 A CA 1.378 52.839 52.037 -0.960 0.000 0.629 124 A CB -0.855 17.819 19.000 -0.544 0.000 0.826 124 A HN 0.292 nan 8.150 nan 0.000 0.447 125 L N -0.952 120.134 121.223 -0.228 0.000 2.046 125 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 125 L C 2.625 179.443 176.870 -0.086 0.000 1.077 125 L CA 1.641 56.412 54.840 -0.115 0.000 0.747 125 L CB -0.644 41.365 42.059 -0.084 0.000 0.896 125 L HN 0.479 nan 8.230 nan 0.000 0.432 126 E N -0.463 119.677 120.200 -0.100 0.000 2.106 126 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 126 E C 2.057 178.646 176.600 -0.018 0.000 0.984 126 E CA 1.626 57.996 56.400 -0.050 0.000 0.806 126 E CB -0.045 29.629 29.700 -0.044 0.000 0.750 126 E HN 0.431 nan 8.360 nan 0.000 0.458 127 T N -0.804 113.739 114.554 -0.018 0.000 2.995 127 T HA 0.007 4.357 4.350 -0.000 0.000 0.269 127 T C 1.288 176.027 174.700 0.065 0.000 1.091 127 T CA 0.922 63.068 62.100 0.075 0.000 1.128 127 T CB 0.045 69.055 68.868 0.238 0.000 0.891 127 T HN 0.456 nan 8.240 nan 0.000 0.492 128 G N 1.693 110.508 108.800 0.025 0.000 2.137 128 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.237 128 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.237 128 G C 0.321 175.251 174.900 0.049 0.000 1.002 128 G CA 0.086 45.202 45.100 0.027 0.000 0.702 128 G HN 0.906 nan 8.290 nan 0.000 0.515 129 V N -1.457 118.507 119.914 0.083 0.000 2.963 129 V HA 0.695 4.815 4.120 -0.000 0.000 0.306 129 V C 1.428 177.559 176.094 0.061 0.000 1.077 129 V CA 1.220 63.583 62.300 0.105 0.000 1.124 129 V CB 1.187 33.129 31.823 0.198 0.000 0.987 129 V HN 1.038 nan 8.190 nan 0.000 0.487 130 T N -0.359 114.227 114.554 0.054 0.000 3.040 130 T HA 0.340 4.690 4.350 -0.000 0.000 0.250 130 T C 0.267 174.991 174.700 0.040 0.000 1.058 130 T CA 0.119 62.240 62.100 0.035 0.000 0.988 130 T CB 0.090 68.973 68.868 0.025 0.000 0.993 130 T HN 0.643 nan 8.240 nan 0.000 0.519 131 V N 1.187 121.137 119.914 0.060 0.000 2.525 131 V HA 0.664 4.784 4.120 -0.000 0.000 0.299 131 V C -0.067 176.087 176.094 0.100 0.000 1.034 131 V CA -0.555 61.783 62.300 0.063 0.000 0.863 131 V CB 1.666 33.519 31.823 0.050 0.000 0.999 131 V HN 0.457 nan 8.190 nan 0.000 0.423 132 T N 2.635 117.247 114.554 0.097 0.000 2.551 132 T HA 0.970 5.320 4.350 -0.000 0.000 0.249 132 T C 0.007 174.767 174.700 0.101 0.000 0.851 132 T CA 0.253 62.436 62.100 0.139 0.000 1.149 132 T CB 1.771 70.727 68.868 0.147 0.000 1.456 132 T HN 1.321 nan 8.240 nan 0.000 0.514 133 G N -0.551 108.312 108.800 0.105 0.000 2.367 133 G HA2 0.416 4.376 3.960 -0.000 0.000 0.272 133 G HA3 0.416 4.376 3.960 -0.000 0.000 0.272 133 G C -0.982 173.956 174.900 0.063 0.000 1.271 133 G CA 0.059 45.203 45.100 0.073 0.000 0.893 133 G HN 1.552 nan 8.290 nan 0.000 0.485 134 C N -1.824 117.503 119.300 0.045 0.000 2.994 134 C HA 0.982 5.442 4.460 -0.000 0.000 0.304 134 C C -0.211 174.804 174.990 0.042 0.000 1.273 134 C CA -0.623 58.411 59.018 0.026 0.000 1.537 134 C CB 1.202 28.938 27.740 -0.007 0.000 2.001 134 C HN 1.074 nan 8.230 nan 0.000 0.471 135 T N 1.369 115.956 114.554 0.056 0.000 2.921 135 T HA 0.583 4.933 4.350 -0.000 0.000 0.297 135 T C -0.740 173.982 174.700 0.038 0.000 1.013 135 T CA -0.333 61.811 62.100 0.072 0.000 0.990 135 T CB 1.602 70.541 68.868 0.119 0.000 1.023 135 T HN 0.741 nan 8.240 nan 0.000 0.447 136 V N 4.693 124.594 119.914 -0.022 0.000 2.394 136 V HA 0.610 4.730 4.120 -0.000 0.000 0.282 136 V C -0.296 175.762 176.094 -0.062 0.000 1.031 136 V CA -0.602 61.607 62.300 -0.152 0.000 0.881 136 V CB 0.714 32.443 31.823 -0.157 0.000 0.982 136 V HN 1.094 nan 8.190 nan 0.000 0.451 137 H N 2.212 121.189 119.070 -0.155 0.000 2.980 137 H HA 0.683 5.239 4.556 -0.000 0.000 0.367 137 H C -1.261 173.996 175.328 -0.118 0.000 1.206 137 H CA -1.061 54.916 56.048 -0.119 0.000 1.126 137 H CB 0.897 30.643 29.762 -0.027 0.000 1.838 137 H HN 0.310 nan 8.280 nan 0.000 0.552 138 F N 1.103 121.100 119.950 0.078 0.000 2.506 138 F HA 0.258 4.785 4.527 -0.000 0.000 0.351 138 F C 0.342 176.211 175.800 0.115 0.000 1.136 138 F CA -0.265 57.763 58.000 0.047 0.000 1.298 138 F CB 0.829 39.872 39.000 0.071 0.000 1.145 138 F HN 0.348 nan 8.300 nan 0.000 0.593 139 V N 3.511 123.588 119.914 0.270 0.000 2.461 139 V HA 0.587 4.707 4.120 -0.000 0.000 0.275 139 V C 0.305 176.544 176.094 0.242 0.000 1.047 139 V CA -0.467 61.976 62.300 0.238 0.000 0.955 139 V CB 0.569 32.497 31.823 0.175 0.000 0.988 139 V HN 0.887 nan 8.190 nan 0.000 0.471 140 A N 3.229 126.182 122.820 0.220 0.000 2.387 140 A HA 0.598 4.917 4.320 -0.000 0.000 0.303 140 A C 0.969 178.632 177.584 0.131 0.000 1.145 140 A CA -0.437 51.691 52.037 0.152 0.000 0.801 140 A CB 1.165 20.238 19.000 0.122 0.000 1.342 140 A HN 0.835 nan 8.150 nan 0.000 0.440 141 E N 0.045 120.307 120.200 0.104 0.000 2.070 141 E HA -0.211 4.138 4.350 -0.000 0.000 0.197 141 E C -0.483 176.163 176.600 0.076 0.000 1.004 141 E CA 1.657 58.114 56.400 0.094 0.000 0.805 141 E CB -0.095 29.649 29.700 0.073 0.000 0.744 141 E HN 0.736 nan 8.360 nan 0.000 0.451 142 D N 0.418 120.852 120.400 0.056 0.000 2.371 142 D HA 0.071 4.711 4.640 -0.000 0.000 0.256 142 D C -0.848 175.469 176.300 0.028 0.000 1.193 142 D CA -0.091 53.928 54.000 0.032 0.000 0.881 142 D CB 1.429 42.236 40.800 0.012 0.000 1.143 142 D HN -0.117 nan 8.370 nan 0.000 0.473 143 V N 4.093 124.019 119.914 0.020 0.000 2.584 143 V HA -0.102 4.018 4.120 -0.000 0.000 0.303 143 V C 0.516 176.570 176.094 -0.067 0.000 1.035 143 V CA 0.291 62.598 62.300 0.012 0.000 1.172 143 V CB 0.089 31.916 31.823 0.008 0.000 0.896 143 V HN 0.714 nan 8.190 nan 0.000 0.486 144 D N 3.081 123.426 120.400 -0.092 0.000 2.737 144 D HA -0.234 4.406 4.640 -0.000 0.000 0.233 144 D C 0.725 176.773 176.300 -0.421 0.000 1.155 144 D CA 1.348 55.120 54.000 -0.380 0.000 0.667 144 D CB -0.694 39.812 40.800 -0.489 0.000 1.060 144 D HN 0.926 nan 8.370 nan 0.000 0.427 145 A N -0.775 121.890 122.820 -0.258 0.000 2.628 145 A HA 0.543 4.862 4.320 -0.000 0.000 0.267 145 A C 1.209 178.748 177.584 -0.075 0.000 1.159 145 A CA 0.469 52.406 52.037 -0.167 0.000 0.972 145 A CB 0.668 19.618 19.000 -0.083 0.000 1.211 145 A HN 0.305 nan 8.150 nan 0.000 0.576 146 G N -0.539 108.255 108.800 -0.010 0.000 2.616 146 G HA2 0.429 4.389 3.960 -0.000 0.000 0.268 146 G HA3 0.429 4.389 3.960 -0.000 0.000 0.268 146 G C -0.230 174.776 174.900 0.177 0.000 1.213 146 G CA -0.357 44.848 45.100 0.175 0.000 0.926 146 G HN 0.194 nan 8.290 nan 0.000 0.523 147 Q N -0.372 119.579 119.800 0.250 0.000 2.274 147 Q HA 0.076 4.416 4.340 -0.000 0.000 0.280 147 Q C 0.422 176.581 176.000 0.266 0.000 1.047 147 Q CA 0.400 56.353 55.803 0.251 0.000 0.907 147 Q CB 1.067 29.983 28.738 0.297 0.000 1.171 147 Q HN 0.363 nan 8.270 nan 0.000 0.381 148 I N 3.783 124.457 120.570 0.173 0.000 2.533 148 I HA -0.058 4.112 4.170 -0.000 0.000 0.284 148 I C 1.385 177.582 176.117 0.133 0.000 1.109 148 I CA 0.156 61.538 61.300 0.138 0.000 1.412 148 I CB 0.430 38.487 38.000 0.094 0.000 1.396 148 I HN 0.590 nan 8.210 nan 0.000 0.543 149 I N 6.030 126.633 120.570 0.056 0.000 2.685 149 I HA 0.158 4.328 4.170 -0.000 0.000 0.251 149 I C 0.338 176.529 176.117 0.125 0.000 1.102 149 I CA 0.639 61.958 61.300 0.031 0.000 1.442 149 I CB 0.233 38.122 38.000 -0.185 0.000 1.194 149 I HN 0.349 nan 8.210 nan 0.000 0.448 150 L N -0.008 121.264 121.223 0.080 0.000 2.415 150 L HA 0.497 4.837 4.340 -0.000 0.000 0.256 150 L C -1.373 175.541 176.870 0.072 0.000 1.010 150 L CA -0.635 54.269 54.840 0.107 0.000 0.826 150 L CB 2.479 44.602 42.059 0.106 0.000 1.405 150 L HN 0.095 nan 8.230 nan 0.000 0.410 151 Q N 0.904 120.747 119.800 0.072 0.000 2.462 151 Q HA 0.538 4.878 4.340 -0.000 0.000 0.285 151 Q C -1.660 174.371 176.000 0.052 0.000 1.035 151 Q CA -0.851 54.985 55.803 0.056 0.000 0.799 151 Q CB 3.623 32.393 28.738 0.052 0.000 1.452 151 Q HN 0.498 nan 8.270 nan 0.000 0.404 152 E N 0.534 120.761 120.200 0.044 0.000 2.278 152 E HA 0.609 4.959 4.350 -0.000 0.000 0.272 152 E C -1.674 174.949 176.600 0.038 0.000 0.890 152 E CA -0.502 55.922 56.400 0.040 0.000 0.770 152 E CB 1.703 31.426 29.700 0.038 0.000 1.212 152 E HN 0.698 nan 8.360 nan 0.000 0.415 153 A N 2.890 125.731 122.820 0.035 0.000 2.354 153 A HA 0.583 4.903 4.320 -0.000 0.000 0.269 153 A C -0.696 176.906 177.584 0.031 0.000 1.109 153 A CA -0.366 51.693 52.037 0.036 0.000 0.800 153 A CB 0.939 19.957 19.000 0.031 0.000 1.045 153 A HN 0.354 nan 8.150 nan 0.000 0.489 154 V N 4.424 124.358 119.914 0.035 0.000 2.686 154 V HA 0.442 4.562 4.120 -0.000 0.000 0.306 154 V C -2.331 173.778 176.094 0.024 0.000 1.065 154 V CA -1.375 60.939 62.300 0.024 0.000 0.894 154 V CB 2.162 33.997 31.823 0.020 0.000 1.004 154 V HN 0.900 nan 8.190 nan 0.000 0.424 155 P HA 0.261 nan 4.420 nan 0.000 0.274 155 P C -0.876 176.427 177.300 0.005 0.000 1.231 155 P CA -0.086 63.021 63.100 0.012 0.000 0.790 155 P CB 1.526 33.230 31.700 0.006 0.000 0.951 156 V N 3.526 123.445 119.914 0.007 0.000 2.398 156 V HA 0.266 4.386 4.120 -0.000 0.000 0.286 156 V C 0.641 176.730 176.094 -0.009 0.000 1.026 156 V CA -0.490 61.807 62.300 -0.005 0.000 0.868 156 V CB 1.187 33.011 31.823 0.002 0.000 0.982 156 V HN 0.462 nan 8.190 nan 0.000 0.443 157 K N 4.095 124.484 120.400 -0.019 0.000 2.130 157 K HA 0.549 4.869 4.320 -0.000 0.000 0.268 157 K C -0.169 176.421 176.600 -0.017 0.000 0.983 157 K CA -0.811 55.467 56.287 -0.016 0.000 0.893 157 K CB 1.616 34.105 32.500 -0.020 0.000 1.066 157 K HN 0.539 nan 8.250 nan 0.000 0.450 158 R N 0.528 121.021 120.500 -0.012 0.000 2.502 158 R HA -0.002 4.338 4.340 -0.000 0.000 0.292 158 R C 0.916 177.207 176.300 -0.016 0.000 0.998 158 R CA 1.085 57.178 56.100 -0.012 0.000 1.056 158 R CB 0.003 30.298 30.300 -0.008 0.000 0.939 158 R HN 1.060 nan 8.270 nan 0.000 0.411 159 G N 2.116 110.904 108.800 -0.019 0.000 2.176 159 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.232 159 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.232 159 G C -0.072 174.811 174.900 -0.028 0.000 0.986 159 G CA -0.153 44.934 45.100 -0.021 0.000 0.643 159 G HN 0.610 nan 8.290 nan 0.000 0.522 160 D N 1.776 122.156 120.400 -0.034 0.000 2.449 160 D HA 0.460 5.100 4.640 -0.000 0.000 0.236 160 D C 1.341 177.611 176.300 -0.051 0.000 1.149 160 D CA 1.431 55.403 54.000 -0.047 0.000 0.878 160 D CB 0.991 41.758 40.800 -0.055 0.000 1.198 160 D HN 0.542 nan 8.370 nan 0.000 0.446 161 T N -2.097 112.422 114.554 -0.060 0.000 2.919 161 T HA 0.338 4.688 4.350 -0.000 0.000 0.282 161 T C 1.451 176.101 174.700 -0.082 0.000 1.020 161 T CA -0.871 61.195 62.100 -0.058 0.000 0.994 161 T CB 0.721 69.560 68.868 -0.049 0.000 1.180 161 T HN 0.020 nan 8.240 nan 0.000 0.566 162 V N 0.993 120.864 119.914 -0.071 0.000 2.343 162 V HA -0.107 4.013 4.120 -0.000 0.000 0.247 162 V C 3.065 179.076 176.094 -0.140 0.000 1.051 162 V CA 2.379 64.626 62.300 -0.088 0.000 1.036 162 V CB -1.552 30.252 31.823 -0.032 0.000 0.654 162 V HN 1.054 nan 8.190 nan 0.000 0.451 163 A N 0.731 123.494 122.820 -0.095 0.000 1.902 163 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 163 A C 2.513 180.028 177.584 -0.115 0.000 1.181 163 A CA 2.585 54.567 52.037 -0.092 0.000 0.623 163 A CB -0.958 18.009 19.000 -0.056 0.000 0.818 163 A HN 0.639 nan 8.150 nan 0.000 0.443 164 T N -2.019 112.471 114.554 -0.106 0.000 2.812 164 T HA -0.078 4.272 4.350 -0.000 0.000 0.264 164 T C 1.788 176.401 174.700 -0.145 0.000 1.042 164 T CA 1.363 63.402 62.100 -0.102 0.000 1.140 164 T CB -0.483 68.341 68.868 -0.073 0.000 0.870 164 T HN 0.208 nan 8.240 nan 0.000 0.445 165 L N 1.585 122.692 121.223 -0.192 0.000 2.093 165 L HA 0.119 4.459 4.340 -0.000 0.000 0.208 165 L C 2.749 179.352 176.870 -0.444 0.000 1.085 165 L CA 1.893 56.579 54.840 -0.256 0.000 0.755 165 L CB -1.168 40.746 42.059 -0.242 0.000 0.904 165 L HN 0.386 nan 8.230 nan 0.000 0.435 166 S N -0.826 114.516 115.700 -0.597 0.000 2.370 166 S HA -0.250 4.219 4.470 -0.000 0.000 0.226 166 S C 2.031 176.475 174.600 -0.260 0.000 1.033 166 S CA 1.519 59.339 58.200 -0.633 0.000 1.011 166 S CB -0.354 62.626 63.200 -0.366 0.000 0.852 166 S HN 0.620 nan 8.310 nan 0.000 0.457 167 E N 1.218 121.310 120.200 -0.181 0.000 2.110 167 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 167 E C 2.219 178.749 176.600 -0.116 0.000 0.988 167 E CA 1.218 57.549 56.400 -0.114 0.000 0.804 167 E CB -0.314 29.338 29.700 -0.079 0.000 0.745 167 E HN 0.516 nan 8.360 nan 0.000 0.458 168 R N -0.544 119.885 120.500 -0.119 0.000 2.075 168 R HA -0.067 4.273 4.340 -0.000 0.000 0.232 168 R C 2.137 178.386 176.300 -0.086 0.000 1.126 168 R CA 1.377 57.423 56.100 -0.089 0.000 0.963 168 R CB -0.152 30.103 30.300 -0.076 0.000 0.858 168 R HN 0.139 nan 8.270 nan 0.000 0.435 169 V N 1.295 121.155 119.914 -0.090 0.000 2.427 169 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 169 V C 2.093 178.139 176.094 -0.080 0.000 1.051 169 V CA 1.672 63.953 62.300 -0.032 0.000 1.048 169 V CB -0.361 31.521 31.823 0.098 0.000 0.666 169 V HN 0.343 nan 8.190 nan 0.000 0.456 170 K N -0.048 120.269 120.400 -0.138 0.000 2.063 170 K HA -0.149 4.170 4.320 -0.000 0.000 0.208 170 K C 2.077 178.357 176.600 -0.533 0.000 1.048 170 K CA 1.415 57.528 56.287 -0.290 0.000 0.928 170 K CB -0.331 32.011 32.500 -0.263 0.000 0.713 170 K HN 0.378 nan 8.250 nan 0.000 0.442 171 L N 0.316 121.343 121.223 -0.328 0.000 2.042 171 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 171 L C 2.594 179.400 176.870 -0.106 0.000 1.076 171 L CA 1.282 55.992 54.840 -0.216 0.000 0.749 171 L CB -0.706 41.307 42.059 -0.077 0.000 0.893 171 L HN 0.233 nan 8.230 nan 0.000 0.432 172 A N -0.070 122.705 122.820 -0.075 0.000 1.930 172 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 172 A C 2.146 179.737 177.584 0.012 0.000 1.175 172 A CA 1.351 53.381 52.037 -0.011 0.000 0.627 172 A CB -0.349 18.649 19.000 -0.002 0.000 0.815 172 A HN 0.459 nan 8.150 nan 0.000 0.443 173 E N -0.825 119.359 120.200 -0.028 0.000 2.110 173 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 173 E C 1.727 178.449 176.600 0.204 0.000 0.988 173 E CA 1.177 57.604 56.400 0.046 0.000 0.804 173 E CB -0.302 29.407 29.700 0.015 0.000 0.745 173 E HN 0.682 nan 8.360 nan 0.000 0.458 174 H N 0.523 119.650 119.070 0.094 0.000 2.521 174 H HA -0.022 4.533 4.556 -0.000 0.000 0.286 174 H C 1.856 177.232 175.328 0.081 0.000 1.034 174 H CA 0.900 57.002 56.048 0.090 0.000 1.278 174 H CB 0.008 29.804 29.762 0.057 0.000 1.386 174 H HN 0.115 nan 8.280 nan 0.000 0.567 175 K N 0.937 121.450 120.400 0.187 0.000 2.063 175 K HA -0.009 4.311 4.320 -0.000 0.000 0.204 175 K C 2.073 178.749 176.600 0.127 0.000 1.039 175 K CA 0.908 57.271 56.287 0.127 0.000 0.957 175 K CB 0.084 32.638 32.500 0.089 0.000 0.764 175 K HN 0.317 nan 8.250 nan 0.000 0.447 176 I N -1.546 119.100 120.570 0.126 0.000 2.617 176 I HA -0.055 4.115 4.170 -0.000 0.000 0.256 176 I C 2.061 178.291 176.117 0.189 0.000 1.167 176 I CA 0.507 61.881 61.300 0.124 0.000 1.469 176 I CB -0.317 37.734 38.000 0.084 0.000 1.098 176 I HN -0.003 nan 8.210 nan 0.000 0.436 177 F N 3.335 123.303 119.950 0.030 0.000 2.075 177 F HA 0.057 4.584 4.527 -0.000 0.000 0.297 177 F C -0.460 175.333 175.800 -0.011 0.000 1.113 177 F CA 0.967 58.970 58.000 0.005 0.000 1.218 177 F CB -1.994 37.021 39.000 0.025 0.000 0.984 177 F HN 0.084 nan 8.300 nan 0.000 0.472 178 P HA -0.087 nan 4.420 nan 0.000 0.217 178 P C 1.580 178.898 177.300 0.029 0.000 1.150 178 P CA 2.183 65.284 63.100 0.000 0.000 0.832 178 P CB -0.280 31.419 31.700 -0.002 0.000 0.787 179 A N 0.178 123.041 122.820 0.072 0.000 1.902 179 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 179 A C 2.315 179.924 177.584 0.042 0.000 1.181 179 A CA 2.083 54.157 52.037 0.061 0.000 0.623 179 A CB -1.581 17.470 19.000 0.085 0.000 0.818 179 A HN 0.195 nan 8.150 nan 0.000 0.443 180 A N -0.519 122.340 122.820 0.065 0.000 1.898 180 A HA 0.026 4.346 4.320 -0.000 0.000 0.216 180 A C 2.109 179.677 177.584 -0.027 0.000 1.181 180 A CA 1.639 53.683 52.037 0.012 0.000 0.620 180 A CB -0.603 18.423 19.000 0.044 0.000 0.819 180 A HN 0.716 nan 8.150 nan 0.000 0.442 181 L N -0.377 120.846 121.223 -0.001 0.000 2.012 181 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 181 L C 2.328 179.166 176.870 -0.053 0.000 1.073 181 L CA 2.288 57.095 54.840 -0.054 0.000 0.748 181 L CB -0.780 41.203 42.059 -0.127 0.000 0.891 181 L HN 0.358 nan 8.230 nan 0.000 0.431 182 Q N -0.339 119.436 119.800 -0.042 0.000 2.124 182 Q HA -0.164 4.175 4.340 -0.000 0.000 0.202 182 Q C 2.396 178.367 176.000 -0.047 0.000 0.977 182 Q CA 1.918 57.700 55.803 -0.034 0.000 0.850 182 Q CB -0.494 28.234 28.738 -0.016 0.000 0.901 182 Q HN 0.569 nan 8.270 nan 0.000 0.429 183 L N -0.346 120.833 121.223 -0.074 0.000 2.046 183 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 183 L C 2.404 179.189 176.870 -0.142 0.000 1.077 183 L CA 0.851 55.602 54.840 -0.148 0.000 0.747 183 L CB -0.445 41.459 42.059 -0.259 0.000 0.896 183 L HN 0.035 nan 8.230 nan 0.000 0.432 184 V N -0.283 119.571 119.914 -0.100 0.000 2.346 184 V HA -0.173 3.947 4.120 -0.000 0.000 0.244 184 V C 2.711 178.801 176.094 -0.005 0.000 1.037 184 V CA 1.534 63.816 62.300 -0.029 0.000 1.029 184 V CB -0.729 31.101 31.823 0.013 0.000 0.663 184 V HN 0.435 nan 8.190 nan 0.000 0.454 185 A N 0.989 123.799 122.820 -0.016 0.000 1.908 185 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 185 A C 2.444 180.023 177.584 -0.009 0.000 1.181 185 A CA 2.382 54.415 52.037 -0.007 0.000 0.627 185 A CB -0.769 18.220 19.000 -0.018 0.000 0.818 185 A HN 0.692 nan 8.150 nan 0.000 0.445 186 S N -1.839 113.849 115.700 -0.020 0.000 2.607 186 S HA 0.339 4.809 4.470 -0.000 0.000 0.224 186 S C 1.470 176.060 174.600 -0.016 0.000 0.969 186 S CA 1.123 59.314 58.200 -0.015 0.000 0.927 186 S CB -0.434 62.757 63.200 -0.015 0.000 0.772 186 S HN 1.996 nan 8.310 nan 0.000 0.533 187 G N 0.438 109.224 108.800 -0.023 0.000 2.162 187 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.260 187 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.260 187 G C 0.749 175.623 174.900 -0.042 0.000 0.976 187 G CA 0.626 45.712 45.100 -0.022 0.000 0.655 187 G HN 0.532 nan 8.290 nan 0.000 0.533 188 T N -0.760 113.750 114.554 -0.072 0.000 2.867 188 T HA 0.211 4.561 4.350 -0.000 0.000 0.268 188 T C 1.033 175.601 174.700 -0.220 0.000 1.057 188 T CA 1.482 63.524 62.100 -0.096 0.000 1.136 188 T CB 0.296 69.103 68.868 -0.100 0.000 0.874 188 T HN 0.393 nan 8.240 nan 0.000 0.466 189 V N 1.336 121.077 119.914 -0.287 0.000 2.540 189 V HA 0.478 4.598 4.120 -0.000 0.000 0.302 189 V C -0.772 175.272 176.094 -0.083 0.000 1.035 189 V CA -0.813 61.265 62.300 -0.371 0.000 0.873 189 V CB 2.034 33.479 31.823 -0.631 0.000 0.992 189 V HN 0.249 nan 8.190 nan 0.000 0.428 190 Q N 2.944 122.726 119.800 -0.029 0.000 2.421 190 Q HA 0.520 4.860 4.340 -0.000 0.000 0.280 190 Q C -1.382 174.590 176.000 -0.045 0.000 1.085 190 Q CA -0.888 54.916 55.803 0.002 0.000 0.807 190 Q CB 2.866 31.585 28.738 -0.032 0.000 1.405 190 Q HN 0.516 nan 8.270 nan 0.000 0.419 191 L N 2.459 123.519 121.223 -0.272 0.000 2.325 191 L HA 0.440 4.780 4.340 -0.000 0.000 0.284 191 L C 0.162 176.920 176.870 -0.187 0.000 1.089 191 L CA 0.674 55.275 54.840 -0.399 0.000 0.836 191 L CB -0.103 41.467 42.059 -0.815 0.000 1.184 191 L HN 0.819 nan 8.230 nan 0.000 0.444 192 G N 4.151 112.898 108.800 -0.089 0.000 2.712 192 G HA2 0.042 4.002 3.960 -0.000 0.000 0.258 192 G HA3 0.042 4.002 3.960 -0.000 0.000 0.258 192 G C 0.680 175.545 174.900 -0.059 0.000 1.241 192 G CA -0.310 44.760 45.100 -0.050 0.000 0.923 192 G HN 0.763 nan 8.290 nan 0.000 0.548 193 E N 0.635 120.812 120.200 -0.039 0.000 2.072 193 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 193 E C 2.195 178.777 176.600 -0.031 0.000 0.985 193 E CA 1.187 57.564 56.400 -0.038 0.000 0.801 193 E CB -0.134 29.550 29.700 -0.026 0.000 0.750 193 E HN 0.668 nan 8.360 nan 0.000 0.452 194 N N 0.087 118.776 118.700 -0.019 0.000 2.521 194 N HA -0.053 4.687 4.740 -0.000 0.000 0.188 194 N C 1.178 176.680 175.510 -0.013 0.000 1.146 194 N CA 1.069 54.112 53.050 -0.011 0.000 0.893 194 N CB 0.173 38.661 38.487 0.000 0.000 0.975 194 N HN 0.180 nan 8.380 nan 0.000 0.451 195 G N -0.396 108.388 108.800 -0.028 0.000 2.157 195 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.248 195 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.248 195 G C -0.214 174.679 174.900 -0.012 0.000 0.979 195 G CA 0.173 45.253 45.100 -0.033 0.000 0.650 195 G HN 0.376 nan 8.290 nan 0.000 0.529 196 K N 0.100 120.503 120.400 0.004 0.000 2.156 196 K HA 0.618 4.938 4.320 -0.000 0.000 0.250 196 K C 0.707 177.341 176.600 0.058 0.000 0.955 196 K CA -1.134 55.178 56.287 0.043 0.000 0.855 196 K CB 1.528 34.058 32.500 0.050 0.000 1.101 196 K HN 0.220 nan 8.250 nan 0.000 0.434 197 I N 1.287 121.931 120.570 0.123 0.000 2.556 197 I HA -0.049 4.121 4.170 -0.000 0.000 0.284 197 I C 0.249 176.471 176.117 0.175 0.000 1.114 197 I CA -0.115 61.287 61.300 0.171 0.000 1.418 197 I CB 0.578 38.736 38.000 0.264 0.000 1.394 197 I HN 0.445 nan 8.210 nan 0.000 0.552 198 C N 7.605 126.984 119.300 0.132 0.000 2.408 198 C HA 0.464 4.924 4.460 -0.000 0.000 0.321 198 C C -0.800 174.285 174.990 0.158 0.000 1.245 198 C CA -0.759 58.354 59.018 0.159 0.000 1.523 198 C CB 0.357 28.148 27.740 0.085 0.000 2.178 198 C HN 0.791 nan 8.230 nan 0.000 0.488 199 W N 6.161 127.492 121.300 0.051 0.000 2.292 199 W HA 0.474 5.134 4.660 -0.000 0.000 0.352 199 W C 0.434 176.975 176.519 0.037 0.000 0.962 199 W CA -0.322 57.052 57.345 0.049 0.000 1.496 199 W CB 0.556 30.041 29.460 0.042 0.000 1.381 199 W HN 0.627 nan 8.180 nan 0.000 0.363 200 V N 0.000 120.005 119.914 0.151 0.000 2.409 200 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 200 V CA 0.000 62.364 62.300 0.107 0.000 1.235 200 V CB 0.000 31.852 31.823 0.049 0.000 1.184 200 V HN 0.000 nan 8.190 nan 0.000 0.556