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 2iyw_1_A DATA FIRST_RESID 2 DATA SEQUENCE APKAVLVGLP GSGKSTIGRR LAKALGVGLL DTDVAIEQRT GRSIADIFAT DATA SEQUENCE DGEQEFRRIE EDVVRAALAD HDGVLSLGGG AVTSPGVRAA LAGHTVVYLE DATA SEQUENCE ISAAEGVRRT GGNTVRPLLA GPDRAEKYRA LMAKRAPLYR RVATMRVDTN DATA SEQUENCE RRNPGAVVRH ILSRLQVPSP SEAATLEH 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.636 177.584 0.086 0.000 1.274 2 A CA 0.000 52.121 52.037 0.140 0.000 0.836 2 A CB 0.000 19.112 19.000 0.186 0.000 0.831 3 P HA 0.120 nan 4.420 nan 0.000 0.266 3 P C 0.457 177.784 177.300 0.046 0.000 1.195 3 P CA -0.042 63.079 63.100 0.036 0.000 0.768 3 P CB 0.610 32.352 31.700 0.070 0.000 0.838 4 K N 1.418 121.819 120.400 0.000 0.000 2.097 4 K HA 0.022 4.344 4.320 0.003 0.000 0.206 4 K C 0.767 177.391 176.600 0.041 0.000 1.049 4 K CA 1.286 57.582 56.287 0.015 0.000 0.933 4 K CB -0.372 32.125 32.500 -0.005 0.000 0.717 4 K HN 0.590 nan 8.250 nan 0.000 0.442 5 A N 0.104 122.953 122.820 0.049 0.000 2.540 5 A HA 0.498 4.820 4.320 0.003 0.000 0.297 5 A C -1.252 176.368 177.584 0.060 0.000 1.056 5 A CA -0.738 51.334 52.037 0.058 0.000 0.700 5 A CB 1.713 20.743 19.000 0.050 0.000 1.280 5 A HN -0.127 nan 8.150 nan 0.000 0.398 6 V N 3.236 123.183 119.914 0.056 0.000 2.347 6 V HA 0.394 4.516 4.120 0.003 0.000 0.280 6 V C -0.179 175.938 176.094 0.038 0.000 1.021 6 V CA -0.277 62.045 62.300 0.037 0.000 0.847 6 V CB 1.016 32.846 31.823 0.012 0.000 0.990 6 V HN 0.716 nan 8.190 nan 0.000 0.444 7 L N 6.354 127.594 121.223 0.028 0.000 2.292 7 L HA 0.736 5.078 4.340 0.003 0.000 0.284 7 L C -0.114 176.751 176.870 -0.009 0.000 1.065 7 L CA -0.558 54.293 54.840 0.018 0.000 0.806 7 L CB 1.522 43.589 42.059 0.014 0.000 1.175 7 L HN 0.607 nan 8.230 nan 0.000 0.431 8 V N -0.123 119.768 119.914 -0.038 0.000 2.962 8 V HA 1.106 5.228 4.120 0.003 0.000 0.313 8 V C -0.158 175.735 176.094 -0.336 0.000 1.099 8 V CA -0.252 61.945 62.300 -0.172 0.000 0.971 8 V CB 1.699 33.440 31.823 -0.136 0.000 1.028 8 V HN 0.933 nan 8.190 nan 0.000 0.430 9 G N 1.395 109.761 108.800 -0.724 0.000 2.328 9 G HA2 0.401 4.363 3.960 0.003 0.000 0.299 9 G HA3 0.401 4.363 3.960 0.003 0.000 0.299 9 G C -1.398 173.282 174.900 -0.368 0.000 1.435 9 G CA -0.797 43.935 45.100 -0.614 0.000 0.865 9 G HN 0.994 nan 8.290 nan 0.000 0.601 10 L N 0.628 121.825 121.223 -0.044 0.000 2.468 10 L HA 0.337 4.679 4.340 0.003 0.000 0.253 10 L C -1.731 175.194 176.870 0.093 0.000 1.237 10 L CA -1.508 53.396 54.840 0.106 0.000 0.823 10 L CB 0.483 42.644 42.059 0.169 0.000 1.124 10 L HN 0.261 nan 8.230 nan 0.000 0.504 11 P HA 0.066 nan 4.420 nan 0.000 0.267 11 P C 0.541 177.963 177.300 0.203 0.000 1.205 11 P CA 0.699 63.884 63.100 0.143 0.000 0.765 11 P CB 0.689 32.482 31.700 0.154 0.000 0.828 12 G N 2.561 111.427 108.800 0.110 0.000 2.179 12 G HA2 -0.322 3.640 3.960 0.003 0.000 0.260 12 G HA3 -0.322 3.640 3.960 0.003 0.000 0.260 12 G C 1.226 176.155 174.900 0.049 0.000 0.977 12 G CA 0.599 45.742 45.100 0.072 0.000 0.641 12 G HN 0.587 nan 8.290 nan 0.000 0.533 13 S N -0.512 115.220 115.700 0.054 0.000 2.447 13 S HA 0.360 4.832 4.470 0.003 0.000 0.233 13 S C 2.150 176.745 174.600 -0.008 0.000 1.006 13 S CA 1.618 59.829 58.200 0.018 0.000 0.957 13 S CB 0.049 63.253 63.200 0.007 0.000 0.773 13 S HN 2.407 nan 8.310 nan 0.000 0.507 14 G N 0.875 109.675 108.800 -0.001 0.000 2.151 14 G HA2 -0.168 3.793 3.960 0.003 0.000 0.140 14 G HA3 -0.168 3.793 3.960 0.003 0.000 0.140 14 G C 0.589 175.487 174.900 -0.003 0.000 1.020 14 G CA 0.102 45.199 45.100 -0.005 0.000 0.688 14 G HN 0.431 nan 8.290 nan 0.000 0.500 15 K N 0.529 120.928 120.400 -0.003 0.000 2.074 15 K HA -0.076 4.246 4.320 0.003 0.000 0.209 15 K C 2.568 179.172 176.600 0.007 0.000 1.048 15 K CA 1.821 58.108 56.287 -0.001 0.000 0.926 15 K CB -0.169 32.330 32.500 -0.003 0.000 0.713 15 K HN 0.351 nan 8.250 nan 0.000 0.444 16 S N 0.193 115.898 115.700 0.009 0.000 2.348 16 S HA -0.084 4.388 4.470 0.003 0.000 0.219 16 S C 2.087 176.693 174.600 0.010 0.000 1.033 16 S CA 1.500 59.707 58.200 0.011 0.000 0.974 16 S CB -0.292 62.914 63.200 0.011 0.000 0.868 16 S HN 0.318 nan 8.310 nan 0.000 0.459 17 T N 3.165 117.724 114.554 0.007 0.000 2.652 17 T HA -0.044 4.307 4.350 0.003 0.000 0.267 17 T C 1.744 176.448 174.700 0.007 0.000 1.039 17 T CA 1.152 63.255 62.100 0.006 0.000 1.153 17 T CB -0.353 68.516 68.868 0.002 0.000 0.863 17 T HN 0.187 nan 8.240 nan 0.000 0.428 18 I N 1.515 122.088 120.570 0.005 0.000 2.315 18 I HA -0.019 4.153 4.170 0.003 0.000 0.248 18 I C 2.913 179.039 176.117 0.015 0.000 1.117 18 I CA 1.111 62.416 61.300 0.008 0.000 1.404 18 I CB -2.021 35.981 38.000 0.002 0.000 1.071 18 I HN 0.310 nan 8.210 nan 0.000 0.419 19 G N 1.353 110.163 108.800 0.017 0.000 2.529 19 G HA2 -0.285 3.677 3.960 0.003 0.000 0.219 19 G HA3 -0.285 3.677 3.960 0.003 0.000 0.219 19 G C 1.918 176.834 174.900 0.027 0.000 1.177 19 G CA 0.698 45.813 45.100 0.025 0.000 0.773 19 G HN 0.318 nan 8.290 nan 0.000 0.573 20 R N -0.158 120.355 120.500 0.021 0.000 2.070 20 R HA 0.016 4.358 4.340 0.003 0.000 0.233 20 R C 2.882 179.194 176.300 0.020 0.000 1.137 20 R CA 1.295 57.407 56.100 0.021 0.000 0.945 20 R CB -0.315 29.994 30.300 0.016 0.000 0.845 20 R HN 0.273 nan 8.270 nan 0.000 0.430 21 R N 0.326 120.836 120.500 0.016 0.000 2.092 21 R HA -0.113 4.229 4.340 0.003 0.000 0.231 21 R C 2.293 178.604 176.300 0.018 0.000 1.119 21 R CA 0.991 57.100 56.100 0.015 0.000 0.970 21 R CB -0.384 29.924 30.300 0.012 0.000 0.864 21 R HN 0.105 nan 8.270 nan 0.000 0.440 22 L N 0.591 121.827 121.223 0.021 0.000 2.056 22 L HA -0.039 4.303 4.340 0.003 0.000 0.207 22 L C 2.213 179.098 176.870 0.024 0.000 1.078 22 L CA 1.869 56.724 54.840 0.024 0.000 0.749 22 L CB -0.605 41.471 42.059 0.028 0.000 0.901 22 L HN 0.117 nan 8.230 nan 0.000 0.433 23 A N -0.693 122.145 122.820 0.029 0.000 1.933 23 A HA -0.218 4.104 4.320 0.003 0.000 0.218 23 A C 2.307 179.905 177.584 0.024 0.000 1.175 23 A CA 1.858 53.914 52.037 0.032 0.000 0.628 23 A CB -0.473 18.556 19.000 0.048 0.000 0.814 23 A HN 0.506 nan 8.150 nan 0.000 0.444 24 K N -0.325 120.088 120.400 0.021 0.000 2.026 24 K HA -0.047 4.274 4.320 0.003 0.000 0.208 24 K C 2.347 178.955 176.600 0.013 0.000 1.048 24 K CA 1.126 57.423 56.287 0.017 0.000 0.929 24 K CB -0.351 32.158 32.500 0.015 0.000 0.713 24 K HN 0.421 nan 8.250 nan 0.000 0.439 25 A N 1.334 124.162 122.820 0.014 0.000 1.940 25 A HA -0.129 4.193 4.320 0.003 0.000 0.219 25 A C 2.045 179.634 177.584 0.009 0.000 1.176 25 A CA 1.359 53.403 52.037 0.011 0.000 0.631 25 A CB -0.530 18.478 19.000 0.013 0.000 0.814 25 A HN 0.179 nan 8.150 nan 0.000 0.446 26 L N -1.442 119.787 121.223 0.010 0.000 2.446 26 L HA 0.184 4.526 4.340 0.003 0.000 0.219 26 L C 1.534 178.406 176.870 0.003 0.000 1.116 26 L CA 0.486 55.329 54.840 0.005 0.000 0.844 26 L CB -0.261 41.801 42.059 0.005 0.000 0.970 26 L HN 0.575 nan 8.230 nan 0.000 0.457 27 G N 1.343 110.147 108.800 0.006 0.000 2.272 27 G HA2 -0.197 3.765 3.960 0.003 0.000 0.280 27 G HA3 -0.197 3.765 3.960 0.003 0.000 0.280 27 G C -0.050 174.852 174.900 0.003 0.000 1.067 27 G CA 0.329 45.432 45.100 0.006 0.000 0.902 27 G HN 0.290 nan 8.290 nan 0.000 0.500 28 V N -2.889 117.028 119.914 0.006 0.000 3.141 28 V HA 1.028 5.150 4.120 0.003 0.000 0.312 28 V C 0.898 177.010 176.094 0.031 0.000 1.157 28 V CA -0.430 61.869 62.300 -0.002 0.000 1.041 28 V CB 1.606 33.409 31.823 -0.033 0.000 1.071 28 V HN 1.393 nan 8.190 nan 0.000 0.441 29 G N 0.333 109.163 108.800 0.049 0.000 2.527 29 G HA2 0.530 4.492 3.960 0.003 0.000 0.248 29 G HA3 0.530 4.492 3.960 0.003 0.000 0.248 29 G C -1.061 173.994 174.900 0.258 0.000 1.231 29 G CA -0.291 44.906 45.100 0.162 0.000 0.838 29 G HN 1.141 nan 8.290 nan 0.000 0.570 30 L N 1.316 122.649 121.223 0.183 0.000 2.356 30 L HA 0.755 5.097 4.340 0.003 0.000 0.277 30 L C -1.216 175.645 176.870 -0.014 0.000 0.996 30 L CA -0.963 53.953 54.840 0.126 0.000 0.822 30 L CB 1.814 43.912 42.059 0.065 0.000 1.256 30 L HN 0.392 nan 8.230 nan 0.000 0.413 31 L N 4.729 125.875 121.223 -0.130 0.000 2.385 31 L HA 0.619 4.961 4.340 0.003 0.000 0.273 31 L C -1.359 175.439 176.870 -0.120 0.000 0.990 31 L CA -0.133 54.557 54.840 -0.250 0.000 0.821 31 L CB 1.739 43.413 42.059 -0.643 0.000 1.279 31 L HN 0.692 nan 8.230 nan 0.000 0.412 32 D N 1.647 122.002 120.400 -0.076 0.000 2.308 32 D HA 0.237 4.878 4.640 0.003 0.000 0.242 32 D C 0.918 177.201 176.300 -0.027 0.000 1.059 32 D CA 0.184 54.165 54.000 -0.032 0.000 0.830 32 D CB 2.010 42.806 40.800 -0.008 0.000 1.161 32 D HN 0.734 nan 8.370 nan 0.000 0.494 33 T N 0.820 115.365 114.554 -0.014 0.000 2.867 33 T HA -0.138 4.214 4.350 0.003 0.000 0.268 33 T C 1.092 175.805 174.700 0.022 0.000 1.057 33 T CA 0.887 62.979 62.100 -0.013 0.000 1.136 33 T CB 0.049 68.908 68.868 -0.015 0.000 0.874 33 T HN 0.238 nan 8.240 nan 0.000 0.466 34 D N 1.269 121.706 120.400 0.063 0.000 2.097 34 D HA -0.042 4.599 4.640 0.003 0.000 0.195 34 D C 2.355 178.701 176.300 0.078 0.000 0.989 34 D CA 0.885 54.953 54.000 0.113 0.000 0.827 34 D CB -0.514 40.359 40.800 0.122 0.000 0.966 34 D HN 0.316 nan 8.370 nan 0.000 0.456 35 V N 1.496 121.434 119.914 0.041 0.000 2.343 35 V HA -0.248 3.874 4.120 0.003 0.000 0.247 35 V C 2.545 178.645 176.094 0.011 0.000 1.051 35 V CA 1.830 64.144 62.300 0.024 0.000 1.036 35 V CB -0.865 30.962 31.823 0.007 0.000 0.654 35 V HN 0.184 nan 8.190 nan 0.000 0.451 36 A N -0.205 122.611 122.820 -0.008 0.000 1.940 36 A HA -0.192 4.130 4.320 0.003 0.000 0.219 36 A C 2.188 179.764 177.584 -0.014 0.000 1.176 36 A CA 1.973 53.995 52.037 -0.024 0.000 0.631 36 A CB -0.559 18.411 19.000 -0.050 0.000 0.814 36 A HN 0.526 nan 8.150 nan 0.000 0.446 37 I N -0.510 120.060 120.570 -0.000 0.000 2.179 37 I HA -0.253 3.919 4.170 0.003 0.000 0.242 37 I C 2.498 178.633 176.117 0.029 0.000 1.088 37 I CA 1.597 62.897 61.300 0.001 0.000 1.357 37 I CB -0.394 37.619 38.000 0.020 0.000 1.051 37 I HN 0.420 nan 8.210 nan 0.000 0.409 38 E N 0.326 120.557 120.200 0.052 0.000 2.110 38 E HA -0.263 4.089 4.350 0.003 0.000 0.193 38 E C 2.180 178.795 176.600 0.026 0.000 0.988 38 E CA 1.020 57.450 56.400 0.050 0.000 0.804 38 E CB -0.105 29.628 29.700 0.055 0.000 0.745 38 E HN 0.576 nan 8.360 nan 0.000 0.458 39 Q N 0.062 119.870 119.800 0.014 0.000 2.230 39 Q HA -0.114 4.228 4.340 0.003 0.000 0.202 39 Q C 2.075 178.075 176.000 -0.000 0.000 0.963 39 Q CA 0.803 56.609 55.803 0.004 0.000 0.866 39 Q CB 0.050 28.786 28.738 -0.004 0.000 0.931 39 Q HN -0.048 nan 8.270 nan 0.000 0.452 40 R N -0.026 120.471 120.500 -0.004 0.000 2.210 40 R HA -0.031 4.310 4.340 0.003 0.000 0.203 40 R C 1.840 178.136 176.300 -0.007 0.000 1.010 40 R CA 1.607 57.700 56.100 -0.011 0.000 1.008 40 R CB 0.148 30.434 30.300 -0.023 0.000 0.923 40 R HN 0.309 nan 8.270 nan 0.000 0.469 41 T N -5.285 109.270 114.554 0.002 0.000 2.969 41 T HA 0.234 4.586 4.350 0.003 0.000 0.250 41 T C 1.309 176.017 174.700 0.014 0.000 1.021 41 T CA 0.315 62.419 62.100 0.006 0.000 1.003 41 T CB 0.435 69.312 68.868 0.014 0.000 1.040 41 T HN 0.215 nan 8.240 nan 0.000 0.492 42 G N 2.096 110.907 108.800 0.017 0.000 2.198 42 G HA2 -0.258 3.703 3.960 0.003 0.000 0.260 42 G HA3 -0.258 3.703 3.960 0.003 0.000 0.260 42 G C -0.067 174.849 174.900 0.026 0.000 1.025 42 G CA 0.138 45.249 45.100 0.019 0.000 0.769 42 G HN 0.759 nan 8.290 nan 0.000 0.507 43 R N -0.008 120.515 120.500 0.038 0.000 2.621 43 R HA 0.604 4.945 4.340 0.003 0.000 0.292 43 R C 0.562 176.903 176.300 0.068 0.000 0.969 43 R CA -0.092 56.037 56.100 0.049 0.000 0.887 43 R CB 1.658 31.990 30.300 0.053 0.000 1.180 43 R HN 0.445 nan 8.270 nan 0.000 0.450 44 S N 2.526 118.264 115.700 0.063 0.000 2.579 44 S HA 0.072 4.544 4.470 0.003 0.000 0.275 44 S C 1.556 176.222 174.600 0.110 0.000 1.345 44 S CA -0.662 57.581 58.200 0.071 0.000 1.031 44 S CB 0.507 63.736 63.200 0.047 0.000 0.892 44 S HN 0.472 nan 8.310 nan 0.000 0.529 45 I N 1.993 122.638 120.570 0.126 0.000 2.151 45 I HA -0.204 3.968 4.170 0.003 0.000 0.243 45 I C 2.888 179.075 176.117 0.116 0.000 1.080 45 I CA 1.914 63.312 61.300 0.162 0.000 1.339 45 I CB -2.436 35.626 38.000 0.103 0.000 1.039 45 I HN 0.897 nan 8.210 nan 0.000 0.409 46 A N 0.554 123.400 122.820 0.044 0.000 1.908 46 A HA -0.244 4.078 4.320 0.003 0.000 0.218 46 A C 2.043 179.674 177.584 0.079 0.000 1.181 46 A CA 2.184 54.233 52.037 0.019 0.000 0.627 46 A CB -0.712 18.275 19.000 -0.022 0.000 0.818 46 A HN 0.374 nan 8.150 nan 0.000 0.445 47 D N -0.101 120.343 120.400 0.073 0.000 2.117 47 D HA -0.101 4.540 4.640 0.003 0.000 0.197 47 D C 1.865 178.219 176.300 0.091 0.000 0.987 47 D CA 1.147 55.189 54.000 0.071 0.000 0.829 47 D CB -0.337 40.495 40.800 0.054 0.000 0.961 47 D HN 0.551 nan 8.370 nan 0.000 0.460 48 I N -0.104 120.539 120.570 0.121 0.000 2.179 48 I HA -0.272 3.900 4.170 0.003 0.000 0.242 48 I C 2.142 178.300 176.117 0.069 0.000 1.088 48 I CA 0.792 62.162 61.300 0.117 0.000 1.357 48 I CB -0.300 37.837 38.000 0.228 0.000 1.051 48 I HN -0.099 nan 8.210 nan 0.000 0.409 49 F N 1.131 121.061 119.950 -0.033 0.000 2.069 49 F HA -0.285 4.244 4.527 0.003 0.000 0.298 49 F C 2.661 178.441 175.800 -0.034 0.000 1.113 49 F CA 1.932 59.886 58.000 -0.078 0.000 1.214 49 F CB -0.677 38.204 39.000 -0.198 0.000 0.978 49 F HN 0.005 nan 8.300 nan 0.000 0.474 50 A N -0.996 121.931 122.820 0.179 0.000 1.933 50 A HA -0.165 4.157 4.320 0.003 0.000 0.218 50 A C 2.169 179.791 177.584 0.064 0.000 1.175 50 A CA 2.346 54.440 52.037 0.096 0.000 0.628 50 A CB -1.180 17.856 19.000 0.060 0.000 0.814 50 A HN 0.400 nan 8.150 nan 0.000 0.444 51 T N -0.607 113.981 114.554 0.056 0.000 2.901 51 T HA -0.014 4.338 4.350 0.003 0.000 0.252 51 T C 1.169 175.884 174.700 0.024 0.000 1.035 51 T CA 1.288 63.409 62.100 0.035 0.000 1.142 51 T CB -0.201 68.686 68.868 0.033 0.000 0.869 51 T HN 0.412 nan 8.240 nan 0.000 0.442 52 D N 0.253 120.663 120.400 0.017 0.000 2.355 52 D HA 0.354 4.995 4.640 0.003 0.000 0.206 52 D C 1.120 177.410 176.300 -0.016 0.000 1.010 52 D CA 0.756 54.754 54.000 -0.003 0.000 0.875 52 D CB 0.233 41.026 40.800 -0.010 0.000 0.966 52 D HN 0.509 nan 8.370 nan 0.000 0.512 53 G N 1.238 110.028 108.800 -0.018 0.000 2.699 53 G HA2 -0.241 3.720 3.960 0.003 0.000 0.686 53 G HA3 -0.241 3.720 3.960 0.003 0.000 0.686 53 G C 0.482 175.307 174.900 -0.124 0.000 1.301 53 G CA -0.032 45.057 45.100 -0.018 0.000 0.816 53 G HN 0.087 nan 8.290 nan 0.000 0.595 54 E N -0.291 119.864 120.200 -0.076 0.000 2.118 54 E HA -0.202 4.150 4.350 0.003 0.000 0.195 54 E C 2.353 178.893 176.600 -0.101 0.000 0.992 54 E CA 1.933 58.232 56.400 -0.168 0.000 0.804 54 E CB -0.043 29.744 29.700 0.146 0.000 0.741 54 E HN 0.459 nan 8.360 nan 0.000 0.458 55 Q N 0.321 120.095 119.800 -0.043 0.000 2.119 55 Q HA -0.184 4.157 4.340 0.003 0.000 0.201 55 Q C 1.979 177.943 176.000 -0.059 0.000 0.972 55 Q CA 1.600 57.383 55.803 -0.033 0.000 0.847 55 Q CB -0.261 28.466 28.738 -0.018 0.000 0.903 55 Q HN 0.305 nan 8.270 nan 0.000 0.433 56 E N 0.058 120.218 120.200 -0.068 0.000 2.152 56 E HA -0.124 4.228 4.350 0.003 0.000 0.192 56 E C 1.643 178.176 176.600 -0.112 0.000 0.983 56 E CA 0.513 56.867 56.400 -0.076 0.000 0.818 56 E CB -0.421 29.246 29.700 -0.054 0.000 0.758 56 E HN 0.249 nan 8.360 nan 0.000 0.467 57 F N 1.319 121.086 119.950 -0.305 0.000 2.095 57 F HA -0.159 4.371 4.527 0.003 0.000 0.298 57 F C 1.954 177.617 175.800 -0.229 0.000 1.104 57 F CA 1.607 59.383 58.000 -0.374 0.000 1.232 57 F CB -0.053 38.425 39.000 -0.869 0.000 0.987 57 F HN -0.030 nan 8.300 nan 0.000 0.475 58 R N 0.368 120.756 120.500 -0.186 0.000 2.120 58 R HA -0.125 4.216 4.340 0.003 0.000 0.234 58 R C 2.409 178.586 176.300 -0.205 0.000 1.123 58 R CA 0.911 56.911 56.100 -0.167 0.000 0.975 58 R CB -0.959 29.326 30.300 -0.025 0.000 0.866 58 R HN 0.286 nan 8.270 nan 0.000 0.446 59 R N 1.284 121.680 120.500 -0.172 0.000 2.070 59 R HA -0.022 4.319 4.340 0.003 0.000 0.233 59 R C 2.274 178.466 176.300 -0.180 0.000 1.137 59 R CA 1.300 57.315 56.100 -0.141 0.000 0.945 59 R CB -0.562 29.677 30.300 -0.101 0.000 0.845 59 R HN 0.208 nan 8.270 nan 0.000 0.430 60 I N 0.809 121.235 120.570 -0.240 0.000 2.179 60 I HA -0.267 3.905 4.170 0.003 0.000 0.242 60 I C 2.620 178.557 176.117 -0.299 0.000 1.088 60 I CA 1.597 62.749 61.300 -0.247 0.000 1.357 60 I CB -0.399 37.443 38.000 -0.263 0.000 1.051 60 I HN 0.359 nan 8.210 nan 0.000 0.409 61 E N 1.049 120.960 120.200 -0.482 0.000 2.058 61 E HA -0.324 4.028 4.350 0.003 0.000 0.194 61 E C 2.129 178.598 176.600 -0.218 0.000 0.997 61 E CA 1.787 57.931 56.400 -0.426 0.000 0.801 61 E CB -0.068 29.283 29.700 -0.582 0.000 0.746 61 E HN 0.470 nan 8.360 nan 0.000 0.450 62 E N 0.064 120.157 120.200 -0.178 0.000 2.077 62 E HA -0.234 4.118 4.350 0.003 0.000 0.193 62 E C 1.705 178.251 176.600 -0.090 0.000 0.989 62 E CA 1.550 57.886 56.400 -0.107 0.000 0.800 62 E CB -0.002 29.648 29.700 -0.083 0.000 0.746 62 E HN 0.272 nan 8.360 nan 0.000 0.452 63 D N 0.012 120.353 120.400 -0.099 0.000 2.123 63 D HA -0.153 4.489 4.640 0.003 0.000 0.196 63 D C 2.050 178.308 176.300 -0.071 0.000 0.992 63 D CA 1.077 55.032 54.000 -0.075 0.000 0.833 63 D CB -0.164 40.591 40.800 -0.075 0.000 0.954 63 D HN 0.121 nan 8.370 nan 0.000 0.455 64 V N 0.592 120.451 119.914 -0.092 0.000 2.358 64 V HA -0.192 3.929 4.120 0.003 0.000 0.246 64 V C 2.654 178.706 176.094 -0.069 0.000 1.047 64 V CA 0.931 63.183 62.300 -0.080 0.000 1.035 64 V CB -0.322 31.444 31.823 -0.095 0.000 0.658 64 V HN 0.048 nan 8.190 nan 0.000 0.452 65 V N -0.173 119.697 119.914 -0.074 0.000 2.295 65 V HA -0.273 3.849 4.120 0.003 0.000 0.246 65 V C 2.580 178.638 176.094 -0.059 0.000 1.049 65 V CA 2.180 64.441 62.300 -0.065 0.000 1.024 65 V CB -0.747 31.040 31.823 -0.060 0.000 0.648 65 V HN 0.460 nan 8.190 nan 0.000 0.447 66 R N -0.056 120.416 120.500 -0.048 0.000 2.091 66 R HA -0.145 4.197 4.340 0.003 0.000 0.238 66 R C 2.437 178.726 176.300 -0.018 0.000 1.136 66 R CA 1.525 57.608 56.100 -0.029 0.000 0.959 66 R CB -0.633 29.655 30.300 -0.020 0.000 0.856 66 R HN 0.548 nan 8.270 nan 0.000 0.437 67 A N 1.148 123.954 122.820 -0.023 0.000 1.877 67 A HA -0.140 4.181 4.320 0.003 0.000 0.216 67 A C 2.367 179.950 177.584 -0.002 0.000 1.186 67 A CA 1.769 53.800 52.037 -0.012 0.000 0.620 67 A CB -0.714 18.275 19.000 -0.020 0.000 0.822 67 A HN 0.415 nan 8.150 nan 0.000 0.443 68 A N -0.328 122.481 122.820 -0.019 0.000 1.902 68 A HA -0.024 4.297 4.320 0.003 0.000 0.217 68 A C 2.140 179.734 177.584 0.017 0.000 1.181 68 A CA 1.453 53.487 52.037 -0.005 0.000 0.623 68 A CB -0.614 18.356 19.000 -0.050 0.000 0.818 68 A HN 0.477 nan 8.150 nan 0.000 0.443 69 L N -0.947 120.249 121.223 -0.046 0.000 2.131 69 L HA -0.195 4.147 4.340 0.003 0.000 0.210 69 L C 2.985 179.887 176.870 0.054 0.000 1.092 69 L CA 1.004 55.778 54.840 -0.111 0.000 0.759 69 L CB -0.439 41.461 42.059 -0.265 0.000 0.903 69 L HN 0.460 nan 8.230 nan 0.000 0.435 70 A N -0.655 122.200 122.820 0.058 0.000 1.898 70 A HA -0.124 4.198 4.320 0.003 0.000 0.214 70 A C 1.795 179.421 177.584 0.069 0.000 1.183 70 A CA 1.468 53.550 52.037 0.075 0.000 0.622 70 A CB -0.129 18.900 19.000 0.049 0.000 0.824 70 A HN 0.321 nan 8.150 nan 0.000 0.444 71 D N -2.164 118.277 120.400 0.069 0.000 2.423 71 D HA 0.111 4.753 4.640 0.003 0.000 0.212 71 D C -0.010 176.357 176.300 0.112 0.000 1.060 71 D CA 0.311 54.355 54.000 0.072 0.000 0.872 71 D CB -0.061 40.774 40.800 0.058 0.000 1.012 71 D HN 0.508 nan 8.370 nan 0.000 0.503 72 H N 1.041 120.116 119.070 0.008 0.000 2.517 72 H HA 0.200 4.757 4.556 0.001 0.000 0.317 72 H C 0.047 175.386 175.328 0.018 0.000 1.080 72 H CA -0.065 55.987 56.048 0.007 0.000 1.301 72 H CB 1.088 30.848 29.762 -0.004 0.000 1.425 72 H HN -0.341 nan 8.280 nan 0.000 0.471 73 D N 2.359 122.516 120.400 -0.404 0.000 2.360 73 D HA 0.133 4.775 4.640 0.003 0.000 0.210 73 D C 1.252 177.324 176.300 -0.380 0.000 1.047 73 D CA 0.635 54.467 54.000 -0.281 0.000 0.854 73 D CB 0.571 41.277 40.800 -0.156 0.000 0.936 73 D HN 0.745 nan 8.370 nan 0.000 0.514 74 G N -0.246 108.058 108.800 -0.826 0.000 2.882 74 G HA2 0.384 4.346 3.960 0.003 0.000 0.164 74 G HA3 0.384 4.346 3.960 0.003 0.000 0.164 74 G C -0.338 174.490 174.900 -0.119 0.000 1.429 74 G CA -0.258 44.592 45.100 -0.417 0.000 1.059 74 G HN -0.022 nan 8.290 nan 0.000 0.581 75 V N 0.556 120.531 119.914 0.102 0.000 2.509 75 V HA 0.479 4.601 4.120 0.003 0.000 0.284 75 V C -0.484 175.752 176.094 0.238 0.000 1.047 75 V CA -0.411 61.973 62.300 0.141 0.000 0.952 75 V CB 1.200 33.077 31.823 0.091 0.000 0.988 75 V HN 0.457 nan 8.190 nan 0.000 0.469 76 L N 4.510 125.826 121.223 0.155 0.000 2.362 76 L HA 0.708 5.049 4.340 0.003 0.000 0.275 76 L C -0.109 176.783 176.870 0.037 0.000 0.998 76 L CA 0.321 55.215 54.840 0.089 0.000 0.820 76 L CB 2.034 44.144 42.059 0.084 0.000 1.270 76 L HN 0.690 nan 8.230 nan 0.000 0.415 77 S N 4.691 120.399 115.700 0.013 0.000 2.472 77 S HA 0.739 5.211 4.470 0.003 0.000 0.303 77 S C -0.967 173.638 174.600 0.008 0.000 1.099 77 S CA -0.573 57.633 58.200 0.011 0.000 1.077 77 S CB 0.866 64.072 63.200 0.011 0.000 1.031 77 S HN 0.530 nan 8.310 nan 0.000 0.487 78 L N 4.235 125.467 121.223 0.014 0.000 2.289 78 L HA 0.579 4.920 4.340 0.003 0.000 0.285 78 L C 1.167 178.071 176.870 0.056 0.000 1.049 78 L CA 0.182 55.040 54.840 0.031 0.000 0.804 78 L CB 0.966 43.049 42.059 0.039 0.000 1.195 78 L HN 0.900 nan 8.230 nan 0.000 0.428 79 G N 2.030 110.880 108.800 0.083 0.000 2.484 79 G HA2 0.257 4.219 3.960 0.003 0.000 0.235 79 G HA3 0.257 4.219 3.960 0.003 0.000 0.235 79 G C 1.022 176.010 174.900 0.146 0.000 1.282 79 G CA 0.104 45.278 45.100 0.123 0.000 0.857 79 G HN 0.933 nan 8.290 nan 0.000 0.571 80 G N 1.026 109.911 108.800 0.143 0.000 2.475 80 G HA2 -0.031 3.931 3.960 0.003 0.000 0.220 80 G HA3 -0.031 3.931 3.960 0.003 0.000 0.220 80 G C 1.481 176.508 174.900 0.212 0.000 1.125 80 G CA 1.276 46.487 45.100 0.185 0.000 0.755 80 G HN 1.027 nan 8.290 nan 0.000 0.565 81 G N -0.104 108.801 108.800 0.175 0.000 3.088 81 G HA2 0.365 4.327 3.960 0.003 0.000 0.217 81 G HA3 0.365 4.327 3.960 0.003 0.000 0.217 81 G C 1.679 176.662 174.900 0.139 0.000 1.159 81 G CA 1.079 46.266 45.100 0.146 0.000 0.760 81 G HN 0.534 nan 8.290 nan 0.000 0.550 82 A N 1.030 123.937 122.820 0.145 0.000 1.940 82 A HA -0.049 4.272 4.320 0.003 0.000 0.219 82 A C 2.583 180.197 177.584 0.050 0.000 1.176 82 A CA 2.123 54.213 52.037 0.089 0.000 0.631 82 A CB -0.699 18.343 19.000 0.070 0.000 0.814 82 A HN 0.892 nan 8.150 nan 0.000 0.446 83 V N -1.473 118.472 119.914 0.052 0.000 3.078 83 V HA -0.140 3.982 4.120 0.003 0.000 0.265 83 V C 2.202 178.268 176.094 -0.046 0.000 1.122 83 V CA 2.219 64.517 62.300 -0.003 0.000 1.141 83 V CB -2.098 29.706 31.823 -0.031 0.000 0.735 83 V HN 0.705 nan 8.190 nan 0.000 0.498 84 T N -2.183 112.351 114.554 -0.033 0.000 3.007 84 T HA 0.016 4.368 4.350 0.003 0.000 0.270 84 T C 1.031 175.723 174.700 -0.014 0.000 1.107 84 T CA 0.966 63.047 62.100 -0.032 0.000 1.118 84 T CB -0.554 68.309 68.868 -0.008 0.000 0.889 84 T HN 0.493 nan 8.240 nan 0.000 0.506 85 S N 3.406 119.103 115.700 -0.005 0.000 2.465 85 S HA 0.320 4.792 4.470 0.003 0.000 0.279 85 S C -1.643 172.949 174.600 -0.014 0.000 1.201 85 S CA -1.216 56.978 58.200 -0.010 0.000 1.053 85 S CB 1.533 64.724 63.200 -0.015 0.000 0.953 85 S HN 0.227 nan 8.310 nan 0.000 0.488 86 P HA -0.078 nan 4.420 nan 0.000 0.218 86 P C 1.602 178.897 177.300 -0.009 0.000 1.148 86 P CA 0.834 63.926 63.100 -0.013 0.000 0.822 86 P CB -0.001 31.692 31.700 -0.012 0.000 0.784 87 G N -0.539 108.254 108.800 -0.012 0.000 2.422 87 G HA2 -0.186 3.776 3.960 0.003 0.000 0.218 87 G HA3 -0.186 3.776 3.960 0.003 0.000 0.218 87 G C 1.591 176.487 174.900 -0.007 0.000 1.140 87 G CA 0.447 45.541 45.100 -0.010 0.000 0.775 87 G HN 0.173 nan 8.290 nan 0.000 0.545 88 V N 0.614 120.521 119.914 -0.011 0.000 2.379 88 V HA -0.119 4.003 4.120 0.003 0.000 0.245 88 V C 2.904 179.001 176.094 0.005 0.000 1.044 88 V CA 1.708 64.004 62.300 -0.008 0.000 1.036 88 V CB -0.413 31.404 31.823 -0.010 0.000 0.664 88 V HN 0.317 nan 8.190 nan 0.000 0.453 89 R N 0.320 120.822 120.500 0.004 0.000 2.105 89 R HA -0.153 4.188 4.340 0.003 0.000 0.239 89 R C 2.406 178.718 176.300 0.021 0.000 1.135 89 R CA 1.515 57.621 56.100 0.010 0.000 0.967 89 R CB -0.607 29.692 30.300 -0.003 0.000 0.861 89 R HN 0.540 nan 8.270 nan 0.000 0.442 90 A N 1.419 124.249 122.820 0.016 0.000 1.873 90 A HA -0.078 4.244 4.320 0.003 0.000 0.215 90 A C 2.414 180.023 177.584 0.042 0.000 1.186 90 A CA 1.571 53.622 52.037 0.023 0.000 0.616 90 A CB -0.640 18.368 19.000 0.013 0.000 0.823 90 A HN 0.381 nan 8.150 nan 0.000 0.442 91 A N -0.439 122.406 122.820 0.041 0.000 1.972 91 A HA -0.038 4.283 4.320 0.003 0.000 0.219 91 A C 2.105 179.770 177.584 0.134 0.000 1.169 91 A CA 1.491 53.567 52.037 0.066 0.000 0.635 91 A CB -0.554 18.462 19.000 0.027 0.000 0.810 91 A HN 0.477 nan 8.150 nan 0.000 0.446 92 L N -0.584 120.702 121.223 0.106 0.000 2.291 92 L HA 0.030 4.372 4.340 0.003 0.000 0.214 92 L C 1.624 178.632 176.870 0.229 0.000 1.120 92 L CA 0.130 55.066 54.840 0.160 0.000 0.799 92 L CB -0.489 41.615 42.059 0.075 0.000 0.925 92 L HN 0.383 nan 8.230 nan 0.000 0.446 93 A N 0.243 123.141 122.820 0.130 0.000 2.545 93 A HA 0.357 4.678 4.320 0.003 0.000 0.253 93 A C 1.318 178.923 177.584 0.035 0.000 1.074 93 A CA 0.815 52.896 52.037 0.073 0.000 0.760 93 A CB -0.400 18.624 19.000 0.041 0.000 1.005 93 A HN 0.574 nan 8.150 nan 0.000 0.506 94 G N 1.830 110.629 108.800 -0.001 0.000 2.238 94 G HA2 -0.166 3.796 3.960 0.003 0.000 0.217 94 G HA3 -0.166 3.796 3.960 0.003 0.000 0.217 94 G C 0.322 175.122 174.900 -0.166 0.000 0.996 94 G CA 0.232 45.272 45.100 -0.099 0.000 0.632 94 G HN 0.945 nan 8.290 nan 0.000 0.503 95 H N 0.785 119.867 119.070 0.019 0.000 2.509 95 H HA 0.463 5.020 4.556 0.002 0.000 0.359 95 H C 0.003 175.347 175.328 0.027 0.000 1.253 95 H CA 0.766 56.827 56.048 0.022 0.000 1.373 95 H CB 0.808 30.586 29.762 0.026 0.000 1.555 95 H HN 0.089 nan 8.280 nan 0.000 0.586 96 T N 2.534 117.188 114.554 0.167 0.000 2.723 96 T HA 0.232 4.583 4.350 0.003 0.000 0.297 96 T C 0.042 174.808 174.700 0.110 0.000 0.925 96 T CA -0.467 61.698 62.100 0.108 0.000 1.030 96 T CB -0.262 68.655 68.868 0.082 0.000 0.905 96 T HN 0.180 nan 8.240 nan 0.000 0.502 97 V N 5.095 125.070 119.914 0.101 0.000 2.350 97 V HA 0.335 4.457 4.120 0.003 0.000 0.285 97 V C -0.022 176.132 176.094 0.101 0.000 1.014 97 V CA -0.847 61.508 62.300 0.093 0.000 0.831 97 V CB 1.626 33.504 31.823 0.092 0.000 1.000 97 V HN 0.629 nan 8.190 nan 0.000 0.433 98 V N 5.658 125.628 119.914 0.093 0.000 2.333 98 V HA 0.296 4.418 4.120 0.003 0.000 0.274 98 V C -0.582 175.592 176.094 0.133 0.000 1.028 98 V CA -0.687 61.675 62.300 0.103 0.000 0.851 98 V CB 1.211 33.079 31.823 0.074 0.000 1.000 98 V HN 0.748 nan 8.190 nan 0.000 0.456 99 Y N 6.594 126.890 120.300 -0.007 0.000 2.425 99 Y HA 0.494 5.046 4.550 0.003 0.000 0.347 99 Y C -0.168 175.696 175.900 -0.060 0.000 0.976 99 Y CA -1.748 56.324 58.100 -0.047 0.000 1.190 99 Y CB 0.762 39.229 38.460 0.012 0.000 1.136 99 Y HN 0.529 nan 8.280 nan 0.000 0.517 100 L N 7.154 128.389 121.223 0.019 0.000 2.342 100 L HA 0.238 4.580 4.340 0.003 0.000 0.285 100 L C 0.217 176.909 176.870 -0.297 0.000 1.095 100 L CA 0.023 54.778 54.840 -0.142 0.000 0.843 100 L CB 0.164 42.184 42.059 -0.065 0.000 1.201 100 L HN 0.546 nan 8.230 nan 0.000 0.445 101 E N 4.172 124.076 120.200 -0.494 0.000 2.301 101 E HA 0.592 4.943 4.350 0.003 0.000 0.275 101 E C -0.647 175.835 176.600 -0.197 0.000 1.030 101 E CA -0.395 55.692 56.400 -0.523 0.000 0.852 101 E CB 2.607 31.963 29.700 -0.573 0.000 1.060 101 E HN 0.449 nan 8.360 nan 0.000 0.401 102 I N 0.881 121.407 120.570 -0.073 0.000 2.913 102 I HA 0.194 4.365 4.170 0.003 0.000 0.302 102 I C -0.552 175.594 176.117 0.049 0.000 1.246 102 I CA -0.538 60.758 61.300 -0.006 0.000 1.010 102 I CB 1.985 40.004 38.000 0.031 0.000 1.259 102 I HN 0.681 nan 8.210 nan 0.000 0.434 103 S N 4.708 120.423 115.700 0.026 0.000 2.645 103 S HA 0.512 4.984 4.470 0.003 0.000 0.266 103 S C 1.079 175.715 174.600 0.059 0.000 1.258 103 S CA 0.089 58.315 58.200 0.045 0.000 0.990 103 S CB 1.646 64.851 63.200 0.008 0.000 0.967 103 S HN 0.837 nan 8.310 nan 0.000 0.556 104 A N 1.501 124.369 122.820 0.080 0.000 1.877 104 A HA 0.136 4.457 4.320 0.003 0.000 0.216 104 A C 2.413 179.894 177.584 -0.172 0.000 1.186 104 A CA 1.879 53.943 52.037 0.044 0.000 0.620 104 A CB -1.750 17.322 19.000 0.121 0.000 0.822 104 A HN 1.360 nan 8.150 nan 0.000 0.443 105 A N -0.511 122.253 122.820 -0.092 0.000 1.902 105 A HA -0.148 4.174 4.320 0.003 0.000 0.217 105 A C 1.940 179.439 177.584 -0.141 0.000 1.181 105 A CA 1.781 53.752 52.037 -0.109 0.000 0.623 105 A CB -0.407 18.558 19.000 -0.058 0.000 0.818 105 A HN 0.447 nan 8.150 nan 0.000 0.443 106 E N -0.371 119.762 120.200 -0.113 0.000 2.107 106 E HA -0.077 4.275 4.350 0.003 0.000 0.191 106 E C 2.168 178.678 176.600 -0.149 0.000 0.982 106 E CA 1.040 57.378 56.400 -0.103 0.000 0.809 106 E CB -0.836 28.828 29.700 -0.060 0.000 0.756 106 E HN 0.565 nan 8.360 nan 0.000 0.459 107 G N 1.052 109.714 108.800 -0.231 0.000 2.418 107 G HA2 -0.198 3.764 3.960 0.003 0.000 0.217 107 G HA3 -0.198 3.764 3.960 0.003 0.000 0.217 107 G C 1.843 176.414 174.900 -0.549 0.000 1.158 107 G CA 0.878 45.775 45.100 -0.338 0.000 0.771 107 G HN 0.183 nan 8.290 nan 0.000 0.545 108 V N 0.655 120.146 119.914 -0.705 0.000 2.295 108 V HA -0.163 3.959 4.120 0.003 0.000 0.246 108 V C 2.777 178.746 176.094 -0.209 0.000 1.049 108 V CA 2.145 64.178 62.300 -0.445 0.000 1.024 108 V CB -0.500 31.112 31.823 -0.350 0.000 0.648 108 V HN 0.392 nan 8.190 nan 0.000 0.447 109 R N 0.211 120.610 120.500 -0.169 0.000 2.083 109 R HA -0.177 4.165 4.340 0.003 0.000 0.237 109 R C 2.364 178.618 176.300 -0.076 0.000 1.137 109 R CA 1.823 57.864 56.100 -0.099 0.000 0.951 109 R CB -0.177 30.074 30.300 -0.082 0.000 0.851 109 R HN 0.384 nan 8.270 nan 0.000 0.434 110 R N -0.424 120.028 120.500 -0.080 0.000 2.323 110 R HA -0.009 4.332 4.340 0.003 0.000 0.198 110 R C 0.696 176.981 176.300 -0.025 0.000 0.988 110 R CA 1.285 57.358 56.100 -0.044 0.000 1.041 110 R CB 0.354 30.634 30.300 -0.034 0.000 0.926 110 R HN 0.338 nan 8.270 nan 0.000 0.476 111 T N -4.256 110.277 114.554 -0.035 0.000 3.331 111 T HA 0.370 4.722 4.350 0.003 0.000 0.282 111 T C 0.956 175.650 174.700 -0.009 0.000 1.010 111 T CA 0.065 62.164 62.100 -0.000 0.000 0.928 111 T CB 1.185 70.082 68.868 0.050 0.000 1.154 111 T HN 0.226 nan 8.240 nan 0.000 0.516 112 G N -0.040 108.747 108.800 -0.022 0.000 2.179 112 G HA2 0.302 4.264 3.960 0.003 0.000 0.220 112 G HA3 0.302 4.264 3.960 0.003 0.000 0.220 112 G C 0.817 175.701 174.900 -0.027 0.000 0.990 112 G CA 0.019 45.108 45.100 -0.019 0.000 0.646 112 G HN 1.951 nan 8.290 nan 0.000 0.517 113 G N -0.580 108.195 108.800 -0.043 0.000 2.757 113 G HA2 0.208 4.170 3.960 0.003 0.000 0.638 113 G HA3 0.208 4.170 3.960 0.003 0.000 0.638 113 G C -0.354 174.522 174.900 -0.040 0.000 1.344 113 G CA 0.438 45.510 45.100 -0.047 0.000 0.855 113 G HN 1.529 nan 8.290 nan 0.000 0.537 114 N N -0.318 118.359 118.700 -0.037 0.000 2.424 114 N HA 0.685 5.427 4.740 0.003 0.000 0.257 114 N C 0.896 176.397 175.510 -0.014 0.000 1.250 114 N CA 0.667 53.702 53.050 -0.025 0.000 0.946 114 N CB 0.855 39.327 38.487 -0.025 0.000 1.175 114 N HN 1.170 nan 8.380 nan 0.000 0.477 115 T N -2.260 112.289 114.554 -0.007 0.000 2.949 115 T HA 0.401 4.753 4.350 0.003 0.000 0.287 115 T C 0.005 174.703 174.700 -0.004 0.000 1.034 115 T CA -0.890 61.207 62.100 -0.005 0.000 1.018 115 T CB 0.885 69.753 68.868 -0.001 0.000 1.135 115 T HN 0.285 nan 8.240 nan 0.000 0.532 116 V N 1.356 121.267 119.914 -0.004 0.000 2.673 116 V HA 0.234 4.355 4.120 0.003 0.000 0.303 116 V C 0.676 176.768 176.094 -0.002 0.000 1.046 116 V CA -0.281 62.017 62.300 -0.004 0.000 1.126 116 V CB 0.344 32.164 31.823 -0.004 0.000 0.934 116 V HN 0.907 nan 8.190 nan 0.000 0.487 117 R N 7.045 127.544 120.500 -0.002 0.000 2.204 117 R HA 0.349 4.691 4.340 0.003 0.000 0.341 117 R C -1.621 174.679 176.300 -0.001 0.000 1.035 117 R CA -1.394 54.706 56.100 -0.001 0.000 0.887 117 R CB 1.182 31.482 30.300 0.000 0.000 1.114 117 R HN 0.666 nan 8.270 nan 0.000 0.473 118 P HA -0.124 nan 4.420 nan 0.000 0.214 118 P C -0.539 176.760 177.300 -0.001 0.000 1.163 118 P CA 1.107 64.206 63.100 -0.002 0.000 0.883 118 P CB 0.113 31.812 31.700 -0.002 0.000 0.788 119 L N -3.143 118.079 121.223 -0.001 0.000 2.356 119 L HA 0.373 4.714 4.340 0.003 0.000 0.277 119 L C 1.179 178.049 176.870 0.000 0.000 0.996 119 L CA -0.672 54.168 54.840 -0.001 0.000 0.822 119 L CB 0.291 42.349 42.059 -0.001 0.000 1.256 119 L HN -0.262 nan 8.230 nan 0.000 0.413 120 L N 2.492 123.715 121.223 -0.000 0.000 2.089 120 L HA -0.163 4.179 4.340 0.003 0.000 0.213 120 L C 2.378 179.249 176.870 0.001 0.000 1.079 120 L CA 2.371 57.212 54.840 0.000 0.000 0.758 120 L CB -0.874 41.185 42.059 0.000 0.000 0.891 120 L HN 1.032 nan 8.230 nan 0.000 0.433 121 A N -1.285 121.535 122.820 0.001 0.000 2.206 121 A HA 0.441 4.763 4.320 0.003 0.000 0.211 121 A C 1.407 178.992 177.584 0.002 0.000 1.158 121 A CA 0.681 52.719 52.037 0.001 0.000 0.761 121 A CB -0.862 18.138 19.000 0.001 0.000 0.801 121 A HN 0.829 nan 8.150 nan 0.000 0.473 122 G N -0.524 108.277 108.800 0.001 0.000 2.601 122 G HA2 0.573 4.535 3.960 0.003 0.000 0.317 122 G HA3 0.573 4.535 3.960 0.003 0.000 0.317 122 G C -3.048 171.854 174.900 0.003 0.000 1.246 122 G CA -1.641 43.460 45.100 0.002 0.000 1.012 122 G HN 0.091 nan 8.290 nan 0.000 0.494 123 P HA 0.304 nan 4.420 nan 0.000 0.284 123 P C -1.191 176.114 177.300 0.008 0.000 1.258 123 P CA -0.455 62.650 63.100 0.008 0.000 0.824 123 P CB 1.874 33.579 31.700 0.009 0.000 1.038 124 D N 0.285 120.692 120.400 0.012 0.000 2.494 124 D HA 0.242 4.884 4.640 0.003 0.000 0.259 124 D C 1.197 177.511 176.300 0.022 0.000 1.109 124 D CA -0.934 53.073 54.000 0.012 0.000 1.040 124 D CB 0.806 41.610 40.800 0.008 0.000 1.175 124 D HN 0.231 nan 8.370 nan 0.000 0.584 125 R N -0.307 120.206 120.500 0.022 0.000 2.091 125 R HA -0.164 4.178 4.340 0.003 0.000 0.238 125 R C 1.955 178.295 176.300 0.068 0.000 1.136 125 R CA 1.851 57.975 56.100 0.040 0.000 0.959 125 R CB -0.629 29.688 30.300 0.028 0.000 0.856 125 R HN 0.558 nan 8.270 nan 0.000 0.437 126 A N 0.623 123.466 122.820 0.039 0.000 1.933 126 A HA -0.191 4.131 4.320 0.003 0.000 0.218 126 A C 1.879 179.514 177.584 0.084 0.000 1.175 126 A CA 1.727 53.788 52.037 0.040 0.000 0.628 126 A CB -0.369 18.631 19.000 0.001 0.000 0.814 126 A HN 0.513 nan 8.150 nan 0.000 0.444 127 E N -0.249 119.987 120.200 0.060 0.000 2.107 127 E HA -0.122 4.229 4.350 0.003 0.000 0.191 127 E C 2.022 178.662 176.600 0.067 0.000 0.982 127 E CA 1.160 57.594 56.400 0.057 0.000 0.809 127 E CB -0.080 29.640 29.700 0.033 0.000 0.756 127 E HN 0.585 nan 8.360 nan 0.000 0.459 128 K N -0.029 120.410 120.400 0.066 0.000 2.057 128 K HA -0.184 4.138 4.320 0.003 0.000 0.207 128 K C 2.023 178.663 176.600 0.067 0.000 1.049 128 K CA 1.176 57.492 56.287 0.049 0.000 0.931 128 K CB -0.227 32.295 32.500 0.036 0.000 0.714 128 K HN 0.141 nan 8.250 nan 0.000 0.440 129 Y N 1.897 122.197 120.300 0.000 0.000 2.181 129 Y HA -0.220 4.332 4.550 0.003 0.000 0.288 129 Y C 2.501 178.411 175.900 0.016 0.000 1.146 129 Y CA 1.483 59.589 58.100 0.009 0.000 1.164 129 Y CB -0.053 38.413 38.460 0.010 0.000 0.982 129 Y HN -0.076 nan 8.280 nan 0.000 0.515 130 R N -0.086 120.555 120.500 0.235 0.000 2.105 130 R HA -0.198 4.144 4.340 0.003 0.000 0.239 130 R C 2.325 178.658 176.300 0.054 0.000 1.135 130 R CA 1.310 57.500 56.100 0.150 0.000 0.967 130 R CB -0.489 29.876 30.300 0.108 0.000 0.861 130 R HN 0.429 nan 8.270 nan 0.000 0.442 131 A N 0.750 123.584 122.820 0.024 0.000 1.898 131 A HA -0.154 4.168 4.320 0.003 0.000 0.216 131 A C 2.008 179.562 177.584 -0.049 0.000 1.181 131 A CA 1.171 53.202 52.037 -0.010 0.000 0.620 131 A CB -0.552 18.442 19.000 -0.010 0.000 0.819 131 A HN 0.379 nan 8.150 nan 0.000 0.442 132 L N -0.698 120.465 121.223 -0.099 0.000 2.046 132 L HA -0.121 4.221 4.340 0.003 0.000 0.208 132 L C 2.503 179.286 176.870 -0.144 0.000 1.077 132 L CA 2.503 57.252 54.840 -0.153 0.000 0.747 132 L CB -0.431 41.475 42.059 -0.255 0.000 0.896 132 L HN 0.546 nan 8.230 nan 0.000 0.432 133 M N -0.840 118.674 119.600 -0.144 0.000 2.065 133 M HA -0.212 4.270 4.480 0.003 0.000 0.259 133 M C 2.216 178.512 176.300 -0.008 0.000 1.069 133 M CA 2.229 57.505 55.300 -0.040 0.000 1.110 133 M CB -0.270 32.366 32.600 0.059 0.000 1.328 133 M HN 0.333 nan 8.290 nan 0.000 0.405 134 A N 0.409 123.226 122.820 -0.005 0.000 1.948 134 A HA -0.232 4.089 4.320 0.003 0.000 0.220 134 A C 2.072 179.635 177.584 -0.036 0.000 1.177 134 A CA 2.217 54.251 52.037 -0.006 0.000 0.636 134 A CB -0.647 18.352 19.000 -0.000 0.000 0.815 134 A HN 0.656 nan 8.150 nan 0.000 0.449 135 K N -1.690 118.672 120.400 -0.062 0.000 2.166 135 K HA 0.059 4.381 4.320 0.003 0.000 0.201 135 K C 2.184 178.693 176.600 -0.152 0.000 1.052 135 K CA 0.483 56.717 56.287 -0.088 0.000 0.969 135 K CB -0.007 32.446 32.500 -0.080 0.000 0.761 135 K HN 0.204 nan 8.250 nan 0.000 0.459 136 R N 0.476 120.860 120.500 -0.195 0.000 2.112 136 R HA 0.142 4.483 4.340 0.003 0.000 0.216 136 R C 2.220 178.193 176.300 -0.545 0.000 1.080 136 R CA 0.925 56.775 56.100 -0.417 0.000 0.996 136 R CB -0.502 29.587 30.300 -0.352 0.000 0.902 136 R HN 0.122 nan 8.270 nan 0.000 0.449 137 A N 2.162 124.873 122.820 -0.183 0.000 1.908 137 A HA -0.084 4.238 4.320 0.003 0.000 0.218 137 A C -0.558 176.973 177.584 -0.087 0.000 1.181 137 A CA 1.204 53.243 52.037 0.004 0.000 0.627 137 A CB -1.373 17.726 19.000 0.165 0.000 0.818 137 A HN 0.180 nan 8.150 nan 0.000 0.445 138 P HA -0.112 nan 4.420 nan 0.000 0.218 138 P C 1.348 178.563 177.300 -0.142 0.000 1.149 138 P CA 0.821 63.873 63.100 -0.080 0.000 0.817 138 P CB -0.122 31.540 31.700 -0.064 0.000 0.785 139 L N -2.889 118.179 121.223 -0.258 0.000 2.072 139 L HA -0.141 4.200 4.340 0.003 0.000 0.205 139 L C 2.424 179.131 176.870 -0.271 0.000 1.079 139 L CA 1.321 55.999 54.840 -0.269 0.000 0.752 139 L CB -1.153 40.707 42.059 -0.332 0.000 0.906 139 L HN -0.040 nan 8.230 nan 0.000 0.436 140 Y N 0.662 120.766 120.300 -0.326 0.000 2.181 140 Y HA -0.197 4.354 4.550 0.003 0.000 0.288 140 Y C 2.775 178.339 175.900 -0.559 0.000 1.146 140 Y CA 0.875 58.614 58.100 -0.602 0.000 1.164 140 Y CB -0.816 36.895 38.460 -1.248 0.000 0.982 140 Y HN 0.052 nan 8.280 nan 0.000 0.515 141 R N -0.034 120.311 120.500 -0.259 0.000 2.083 141 R HA -0.178 4.164 4.340 0.003 0.000 0.237 141 R C 2.355 178.662 176.300 0.012 0.000 1.137 141 R CA 1.677 57.777 56.100 -0.001 0.000 0.951 141 R CB -0.409 29.949 30.300 0.096 0.000 0.851 141 R HN 0.309 nan 8.270 nan 0.000 0.434 142 R N 0.349 120.833 120.500 -0.026 0.000 2.083 142 R HA -0.128 4.213 4.340 0.003 0.000 0.237 142 R C 2.403 178.708 176.300 0.008 0.000 1.137 142 R CA 1.947 58.042 56.100 -0.009 0.000 0.951 142 R CB -0.440 29.842 30.300 -0.030 0.000 0.851 142 R HN 0.274 nan 8.270 nan 0.000 0.434 143 V N -1.806 118.108 119.914 0.001 0.000 3.129 143 V HA 0.245 4.366 4.120 0.003 0.000 0.259 143 V C 0.933 177.059 176.094 0.053 0.000 1.116 143 V CA 0.419 62.736 62.300 0.028 0.000 1.127 143 V CB -0.626 31.216 31.823 0.032 0.000 0.742 143 V HN 0.180 nan 8.190 nan 0.000 0.474 144 A N 1.545 124.404 122.820 0.064 0.000 2.445 144 A HA 0.462 4.783 4.320 0.003 0.000 0.242 144 A C 1.320 178.962 177.584 0.097 0.000 1.075 144 A CA 0.658 52.761 52.037 0.109 0.000 0.777 144 A CB 0.262 19.377 19.000 0.191 0.000 1.013 144 A HN 0.816 nan 8.150 nan 0.000 0.493 145 T N -0.816 113.797 114.554 0.098 0.000 2.971 145 T HA 0.400 4.752 4.350 0.003 0.000 0.252 145 T C 0.315 175.067 174.700 0.087 0.000 1.022 145 T CA 0.336 62.485 62.100 0.082 0.000 0.980 145 T CB -0.052 68.857 68.868 0.069 0.000 1.044 145 T HN 0.617 nan 8.240 nan 0.000 0.501 146 M N 1.646 121.310 119.600 0.106 0.000 2.271 146 M HA 0.501 4.983 4.480 0.003 0.000 0.285 146 M C -1.837 174.540 176.300 0.128 0.000 1.059 146 M CA -0.625 54.740 55.300 0.109 0.000 0.940 146 M CB 2.354 35.015 32.600 0.102 0.000 1.636 146 M HN -0.035 nan 8.290 nan 0.000 0.460 147 R N 3.384 123.949 120.500 0.108 0.000 2.387 147 R HA 0.703 5.045 4.340 0.003 0.000 0.314 147 R C -1.409 174.864 176.300 -0.044 0.000 0.958 147 R CA -0.806 55.321 56.100 0.044 0.000 0.846 147 R CB 2.120 32.453 30.300 0.054 0.000 1.147 147 R HN 0.483 nan 8.270 nan 0.000 0.447 148 V N 2.470 122.292 119.914 -0.154 0.000 2.443 148 V HA 0.085 4.207 4.120 0.003 0.000 0.293 148 V C -0.278 175.646 176.094 -0.284 0.000 1.021 148 V CA -0.929 61.216 62.300 -0.258 0.000 0.848 148 V CB 1.713 33.399 31.823 -0.228 0.000 0.998 148 V HN 0.637 nan 8.190 nan 0.000 0.424 149 D N 3.597 123.835 120.400 -0.269 0.000 2.358 149 D HA 0.082 4.724 4.640 0.003 0.000 0.258 149 D C 1.240 177.430 176.300 -0.184 0.000 1.223 149 D CA 0.405 54.280 54.000 -0.208 0.000 0.886 149 D CB 1.792 42.502 40.800 -0.150 0.000 1.120 149 D HN 0.771 nan 8.370 nan 0.000 0.482 150 T N 0.489 114.952 114.554 -0.151 0.000 3.069 150 T HA 0.055 4.407 4.350 0.003 0.000 0.252 150 T C 1.223 175.876 174.700 -0.078 0.000 1.053 150 T CA -0.250 61.785 62.100 -0.110 0.000 0.964 150 T CB 0.049 68.862 68.868 -0.092 0.000 1.005 150 T HN 0.191 nan 8.240 nan 0.000 0.532 151 N N 2.384 121.038 118.700 -0.076 0.000 2.166 151 N HA -0.007 4.734 4.740 0.003 0.000 0.186 151 N C 1.378 176.860 175.510 -0.047 0.000 1.019 151 N CA 1.008 54.025 53.050 -0.054 0.000 0.856 151 N CB -0.027 38.431 38.487 -0.048 0.000 0.993 151 N HN 0.536 nan 8.380 nan 0.000 0.426 152 R N -0.102 120.368 120.500 -0.050 0.000 2.629 152 R HA 0.291 4.633 4.340 0.003 0.000 0.408 152 R C -0.249 176.028 176.300 -0.039 0.000 1.057 152 R CA -0.151 55.926 56.100 -0.039 0.000 1.119 152 R CB 1.023 31.303 30.300 -0.032 0.000 1.403 152 R HN -0.044 nan 8.270 nan 0.000 0.576 153 R N 1.414 121.884 120.500 -0.049 0.000 2.534 153 R HA 0.197 4.539 4.340 0.003 0.000 0.301 153 R C -0.539 175.740 176.300 -0.035 0.000 0.961 153 R CA -0.916 55.159 56.100 -0.042 0.000 0.871 153 R CB 1.541 31.803 30.300 -0.064 0.000 1.170 153 R HN 0.140 nan 8.270 nan 0.000 0.446 154 N N 2.540 121.227 118.700 -0.022 0.000 2.354 154 N HA 0.136 4.878 4.740 0.003 0.000 0.246 154 N C -2.096 173.404 175.510 -0.015 0.000 1.285 154 N CA -1.216 51.823 53.050 -0.018 0.000 0.925 154 N CB 0.253 38.733 38.487 -0.011 0.000 1.174 154 N HN 0.111 nan 8.380 nan 0.000 0.478 155 P HA -0.060 nan 4.420 nan 0.000 0.216 155 P C 1.335 178.635 177.300 0.000 0.000 1.150 155 P CA 1.837 64.932 63.100 -0.008 0.000 0.837 155 P CB -0.206 31.491 31.700 -0.005 0.000 0.786 156 G N 0.119 108.920 108.800 0.003 0.000 2.418 156 G HA2 -0.262 3.699 3.960 0.003 0.000 0.217 156 G HA3 -0.262 3.699 3.960 0.003 0.000 0.217 156 G C 1.663 176.572 174.900 0.015 0.000 1.158 156 G CA 0.975 46.081 45.100 0.009 0.000 0.771 156 G HN 0.330 nan 8.290 nan 0.000 0.545 157 A N 0.077 122.904 122.820 0.012 0.000 1.902 157 A HA 0.093 4.415 4.320 0.003 0.000 0.217 157 A C 2.609 180.215 177.584 0.036 0.000 1.181 157 A CA 1.792 53.843 52.037 0.023 0.000 0.623 157 A CB -0.602 18.405 19.000 0.011 0.000 0.818 157 A HN 0.259 nan 8.150 nan 0.000 0.443 158 V N -0.393 119.525 119.914 0.006 0.000 2.295 158 V HA -0.237 3.885 4.120 0.003 0.000 0.246 158 V C 2.568 178.689 176.094 0.045 0.000 1.049 158 V CA 2.044 64.341 62.300 -0.005 0.000 1.024 158 V CB -0.795 31.007 31.823 -0.035 0.000 0.648 158 V HN 0.372 nan 8.190 nan 0.000 0.447 159 V N -0.233 119.702 119.914 0.035 0.000 2.343 159 V HA -0.238 3.884 4.120 0.003 0.000 0.247 159 V C 2.594 178.721 176.094 0.054 0.000 1.051 159 V CA 1.990 64.314 62.300 0.040 0.000 1.036 159 V CB -0.768 31.071 31.823 0.025 0.000 0.654 159 V HN 0.464 nan 8.190 nan 0.000 0.451 160 R N -0.801 119.731 120.500 0.054 0.000 2.096 160 R HA -0.197 4.145 4.340 0.003 0.000 0.235 160 R C 2.296 178.636 176.300 0.067 0.000 1.127 160 R CA 1.879 58.008 56.100 0.048 0.000 0.968 160 R CB -0.529 29.793 30.300 0.038 0.000 0.861 160 R HN 0.687 nan 8.270 nan 0.000 0.440 161 H N 0.692 119.760 119.070 -0.003 0.000 2.321 161 H HA -0.065 4.493 4.556 0.003 0.000 0.300 161 H C 1.973 177.301 175.328 -0.000 0.000 1.087 161 H CA 1.924 57.970 56.048 -0.004 0.000 1.319 161 H CB 0.009 29.766 29.762 -0.008 0.000 1.379 161 H HN 0.074 nan 8.280 nan 0.000 0.501 162 I N 0.029 120.713 120.570 0.190 0.000 2.202 162 I HA -0.264 3.908 4.170 0.003 0.000 0.242 162 I C 2.236 178.378 176.117 0.041 0.000 1.091 162 I CA 1.001 62.372 61.300 0.118 0.000 1.368 162 I CB -0.242 37.814 38.000 0.094 0.000 1.058 162 I HN 0.290 nan 8.210 nan 0.000 0.410 163 L N 0.070 121.311 121.223 0.031 0.000 2.042 163 L HA -0.219 4.122 4.340 0.003 0.000 0.210 163 L C 2.541 179.405 176.870 -0.010 0.000 1.076 163 L CA 1.283 56.130 54.840 0.011 0.000 0.749 163 L CB -0.579 41.487 42.059 0.012 0.000 0.893 163 L HN 0.194 nan 8.230 nan 0.000 0.432 164 S N -0.571 115.110 115.700 -0.032 0.000 2.500 164 S HA -0.089 4.383 4.470 0.003 0.000 0.239 164 S C 1.589 176.148 174.600 -0.068 0.000 0.989 164 S CA 0.987 59.152 58.200 -0.059 0.000 0.951 164 S CB -0.168 62.975 63.200 -0.094 0.000 0.759 164 S HN 0.409 nan 8.310 nan 0.000 0.523 165 R N -0.150 120.315 120.500 -0.058 0.000 2.565 165 R HA 0.384 4.725 4.340 0.003 0.000 0.347 165 R C 0.286 176.581 176.300 -0.008 0.000 1.010 165 R CA 0.030 56.105 56.100 -0.042 0.000 1.126 165 R CB 0.406 30.674 30.300 -0.055 0.000 1.331 165 R HN 0.261 nan 8.270 nan 0.000 0.552 166 L N 0.882 122.104 121.223 -0.002 0.000 3.122 166 L HA 0.255 4.597 4.340 0.003 0.000 0.274 166 L C -0.100 176.771 176.870 0.002 0.000 1.222 166 L CA -0.044 54.800 54.840 0.008 0.000 1.028 166 L CB 0.609 42.678 42.059 0.016 0.000 1.386 166 L HN 0.122 nan 8.230 nan 0.000 0.578 167 Q N 0.707 120.505 119.800 -0.005 0.000 2.392 167 Q HA 0.265 4.606 4.340 0.003 0.000 0.262 167 Q C -0.588 175.409 176.000 -0.004 0.000 1.003 167 Q CA 0.110 55.910 55.803 -0.006 0.000 0.888 167 Q CB 2.127 30.859 28.738 -0.010 0.000 1.260 167 Q HN -0.022 nan 8.270 nan 0.000 0.435 168 V N 3.560 123.472 119.914 -0.004 0.000 2.409 168 V HA 0.267 4.388 4.120 0.003 0.000 0.290 168 V C -2.083 174.008 176.094 -0.005 0.000 1.017 168 V CA -1.665 60.633 62.300 -0.004 0.000 0.841 168 V CB 1.219 33.040 31.823 -0.004 0.000 1.003 168 V HN 0.742 nan 8.190 nan 0.000 0.426 169 P HA 0.187 nan 4.420 nan 0.000 0.268 169 P C -0.148 177.149 177.300 -0.005 0.000 1.205 169 P CA 0.078 63.175 63.100 -0.005 0.000 0.771 169 P CB 0.668 32.364 31.700 -0.005 0.000 0.858 170 S N 2.895 118.592 115.700 -0.005 0.000 2.448 170 S HA 0.239 4.711 4.470 0.003 0.000 0.279 170 S C -1.370 173.227 174.600 -0.004 0.000 1.195 170 S CA -1.215 56.982 58.200 -0.004 0.000 1.051 170 S CB 0.063 63.261 63.200 -0.004 0.000 0.948 170 S HN 0.218 nan 8.310 nan 0.000 0.493 171 P HA -0.024 nan 4.420 nan 0.000 0.221 171 P C 0.872 178.170 177.300 -0.004 0.000 1.150 171 P CA 0.649 63.747 63.100 -0.004 0.000 0.800 171 P CB 0.015 31.712 31.700 -0.004 0.000 0.787 172 S N -1.452 114.246 115.700 -0.003 0.000 2.614 172 S HA 0.085 4.557 4.470 0.003 0.000 0.230 172 S C 1.677 176.275 174.600 -0.003 0.000 0.952 172 S CA -0.390 57.808 58.200 -0.003 0.000 0.949 172 S CB -0.613 62.585 63.200 -0.003 0.000 0.786 172 S HN 0.167 nan 8.310 nan 0.000 0.478 173 E N 2.226 122.424 120.200 -0.003 0.000 2.038 173 E HA -0.218 4.134 4.350 0.003 0.000 0.195 173 E C 2.106 178.705 176.600 -0.003 0.000 1.000 173 E CA 1.426 57.824 56.400 -0.003 0.000 0.803 173 E CB -0.562 29.136 29.700 -0.003 0.000 0.750 173 E HN 0.645 nan 8.360 nan 0.000 0.448 174 A N 1.497 124.316 122.820 -0.003 0.000 1.859 174 A HA -0.189 4.133 4.320 0.003 0.000 0.217 174 A C 2.527 180.109 177.584 -0.002 0.000 1.198 174 A CA 2.567 54.603 52.037 -0.002 0.000 0.629 174 A CB -1.250 17.749 19.000 -0.002 0.000 0.830 174 A HN 0.485 nan 8.150 nan 0.000 0.446 175 A N -1.114 121.705 122.820 -0.002 0.000 1.917 175 A HA -0.152 4.169 4.320 0.003 0.000 0.219 175 A C 2.294 179.877 177.584 -0.002 0.000 1.182 175 A CA 2.572 54.608 52.037 -0.002 0.000 0.633 175 A CB -1.543 17.456 19.000 -0.002 0.000 0.819 175 A HN 0.499 nan 8.150 nan 0.000 0.448 176 T N 0.662 115.215 114.554 -0.002 0.000 2.665 176 T HA -0.181 4.171 4.350 0.003 0.000 0.268 176 T C 1.698 176.397 174.700 -0.002 0.000 1.035 176 T CA 1.643 63.742 62.100 -0.002 0.000 1.151 176 T CB -0.488 68.379 68.868 -0.002 0.000 0.862 176 T HN 0.403 nan 8.240 nan 0.000 0.438 177 L N 0.564 121.786 121.223 -0.002 0.000 2.353 177 L HA -0.063 4.279 4.340 0.003 0.000 0.220 177 L C 2.273 179.143 176.870 -0.001 0.000 1.133 177 L CA 1.200 56.040 54.840 -0.001 0.000 0.798 177 L CB -0.466 41.592 42.059 -0.002 0.000 0.922 177 L HN 0.372 nan 8.230 nan 0.000 0.445 178 E N -2.127 118.073 120.200 -0.001 0.000 2.474 178 E HA 0.028 4.379 4.350 0.003 0.000 0.195 178 E C -0.049 176.551 176.600 -0.001 0.000 1.039 178 E CA -0.161 56.238 56.400 -0.001 0.000 0.881 178 E CB 0.322 30.021 29.700 -0.001 0.000 0.970 178 E HN 0.477 nan 8.360 nan 0.000 0.486 179 H N 0.000 119.069 119.070 -0.001 0.000 2.539 179 H HA 0.000 4.558 4.556 0.003 0.000 0.296 179 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 179 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 179 H HN 0.000 nan 8.280 nan 0.000 0.496