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 3bao_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRINPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSCKRG PRTHYGQKAI LFLPLPV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.825 175.800 0.041 0.000 0.967 1 F CA 0.000 58.025 58.000 0.042 0.000 1.383 1 F CB 0.000 39.018 39.000 0.031 0.000 1.145 2 N N 3.151 121.859 118.700 0.013 0.000 2.430 2 N HA 0.443 5.183 4.740 0.000 0.000 0.265 2 N C -0.538 174.891 175.510 -0.136 0.000 1.100 2 N CA 0.150 53.179 53.050 -0.035 0.000 0.961 2 N CB 1.565 40.063 38.487 0.019 0.000 1.075 2 N HN 0.294 nan 8.380 nan 0.000 0.478 3 L N 3.699 124.811 121.223 -0.185 0.000 2.331 3 L HA 0.528 4.868 4.340 0.000 0.000 0.275 3 L C -1.868 174.939 176.870 -0.105 0.000 1.022 3 L CA -1.870 52.848 54.840 -0.203 0.000 0.812 3 L CB 1.504 43.397 42.059 -0.278 0.000 1.257 3 L HN 0.260 nan 8.230 nan 0.000 0.435 4 P HA 0.195 nan 4.420 nan 0.000 0.274 4 P C -2.176 175.084 177.300 -0.067 0.000 1.237 4 P CA -1.235 61.831 63.100 -0.057 0.000 0.793 4 P CB 0.265 31.942 31.700 -0.038 0.000 0.977 5 P HA 0.016 nan 4.420 nan 0.000 0.229 5 P C 0.988 178.237 177.300 -0.086 0.000 1.160 5 P CA 0.559 63.622 63.100 -0.063 0.000 0.777 5 P CB -0.108 31.567 31.700 -0.043 0.000 0.814 6 G N 1.153 109.899 108.800 -0.091 0.000 2.631 6 G HA2 0.253 4.213 3.960 0.000 0.000 0.271 6 G HA3 0.253 4.213 3.960 0.000 0.000 0.271 6 G C -0.079 174.671 174.900 -0.249 0.000 1.302 6 G CA -0.273 44.756 45.100 -0.118 0.000 1.002 6 G HN 0.463 nan 8.290 nan 0.000 0.519 7 N N -3.668 114.862 118.700 -0.284 0.000 3.102 7 N HA 0.451 5.191 4.740 0.000 0.000 0.299 7 N C -0.958 174.289 175.510 -0.438 0.000 1.482 7 N CA -0.882 51.874 53.050 -0.490 0.000 0.785 7 N CB 0.991 39.334 38.487 -0.240 0.000 1.680 7 N HN 0.331 nan 8.380 nan 0.000 0.594 8 Y N -1.083 119.241 120.300 0.041 0.000 2.636 8 Y HA 0.461 5.011 4.550 0.000 0.000 0.260 8 Y C 1.063 176.984 175.900 0.035 0.000 1.177 8 Y CA -0.719 57.408 58.100 0.045 0.000 1.209 8 Y CB 0.065 38.561 38.460 0.060 0.000 1.166 8 Y HN 0.467 nan 8.280 nan 0.000 0.531 9 K N 0.935 121.396 120.400 0.101 0.000 2.103 9 K HA -0.085 4.235 4.320 0.000 0.000 0.207 9 K C 0.420 177.059 176.600 0.065 0.000 1.048 9 K CA 1.314 57.644 56.287 0.072 0.000 0.930 9 K CB 0.139 32.657 32.500 0.031 0.000 0.716 9 K HN 0.234 nan 8.250 nan 0.000 0.444 10 K N -0.112 120.325 120.400 0.063 0.000 2.433 10 K HA 0.323 4.643 4.320 0.000 0.000 0.252 10 K C -2.735 173.897 176.600 0.053 0.000 1.015 10 K CA -2.251 54.063 56.287 0.045 0.000 0.860 10 K CB 1.899 34.413 32.500 0.024 0.000 1.359 10 K HN -0.190 nan 8.250 nan 0.000 0.452 11 P HA 0.134 nan 4.420 nan 0.000 0.272 11 P C -1.054 176.259 177.300 0.021 0.000 1.240 11 P CA -0.153 62.959 63.100 0.019 0.000 0.791 11 P CB 0.772 32.467 31.700 -0.009 0.000 0.978 12 K N 0.615 121.029 120.400 0.023 0.000 2.522 12 K HA 0.548 4.868 4.320 0.000 0.000 0.275 12 K C -0.532 176.086 176.600 0.029 0.000 1.006 12 K CA -0.871 55.437 56.287 0.035 0.000 0.890 12 K CB 1.491 34.036 32.500 0.076 0.000 1.475 12 K HN 0.406 nan 8.250 nan 0.000 0.441 13 L N 1.741 122.999 121.223 0.059 0.000 2.317 13 L HA 0.512 4.853 4.340 0.000 0.000 0.281 13 L C -0.223 176.801 176.870 0.256 0.000 1.024 13 L CA -0.946 53.958 54.840 0.108 0.000 0.810 13 L CB 0.992 43.058 42.059 0.011 0.000 1.240 13 L HN 0.269 nan 8.230 nan 0.000 0.427 14 L N 3.578 124.976 121.223 0.290 0.000 2.272 14 L HA 0.300 4.640 4.340 0.000 0.000 0.284 14 L C -0.826 176.397 176.870 0.587 0.000 1.045 14 L CA -0.497 54.551 54.840 0.346 0.000 0.842 14 L CB 0.596 42.673 42.059 0.029 0.000 1.224 14 L HN 0.467 nan 8.230 nan 0.000 0.430 15 Y N 3.722 124.288 120.300 0.443 0.000 2.365 15 Y HA 0.165 4.715 4.550 0.000 0.000 0.340 15 Y C 0.123 176.077 175.900 0.090 0.000 1.016 15 Y CA -0.383 57.847 58.100 0.216 0.000 1.196 15 Y CB 1.035 39.593 38.460 0.162 0.000 1.167 15 Y HN 0.570 nan 8.280 nan 0.000 0.509 16 C N 7.055 126.001 119.300 -0.590 0.000 2.303 16 C HA 0.234 4.694 4.460 0.000 0.000 0.341 16 C C 1.568 175.980 174.990 -0.964 0.000 1.244 16 C CA 0.215 58.701 59.018 -0.888 0.000 1.765 16 C CB -1.395 25.879 27.740 -0.776 0.000 2.379 16 C HN 1.051 nan 8.230 nan 0.000 0.530 17 S N 4.270 119.570 115.700 -0.667 0.000 2.500 17 S HA -0.169 4.301 4.470 0.000 0.000 0.239 17 S C 1.622 175.995 174.600 -0.378 0.000 0.989 17 S CA 1.521 59.476 58.200 -0.408 0.000 0.951 17 S CB -0.439 62.657 63.200 -0.173 0.000 0.759 17 S HN 0.889 nan 8.310 nan 0.000 0.523 18 N N 2.707 121.146 118.700 -0.434 0.000 2.039 18 N HA -0.008 4.732 4.740 0.000 0.000 0.193 18 N C 1.530 176.904 175.510 -0.227 0.000 1.044 18 N CA 1.971 54.842 53.050 -0.300 0.000 0.847 18 N CB -0.893 37.416 38.487 -0.297 0.000 1.030 18 N HN 0.511 nan 8.380 nan 0.000 0.422 19 G N -2.899 105.760 108.800 -0.234 0.000 3.228 19 G HA2 0.380 4.340 3.960 0.000 0.000 0.245 19 G HA3 0.380 4.340 3.960 0.000 0.000 0.245 19 G C 0.645 175.269 174.900 -0.460 0.000 1.051 19 G CA 0.268 45.251 45.100 -0.196 0.000 0.809 19 G HN 0.641 nan 8.290 nan 0.000 0.531 20 G N -0.020 108.418 108.800 -0.603 0.000 2.143 20 G HA2 -0.258 3.702 3.960 0.000 0.000 0.249 20 G HA3 -0.258 3.702 3.960 0.000 0.000 0.249 20 G C 0.110 174.510 174.900 -0.834 0.000 0.981 20 G CA 0.332 44.992 45.100 -0.734 0.000 0.665 20 G HN 0.721 nan 8.290 nan 0.000 0.528 21 H N -0.884 117.831 119.070 -0.591 0.000 2.511 21 H HA 0.615 5.172 4.556 0.000 0.000 0.346 21 H C 0.094 175.134 175.328 -0.481 0.000 1.128 21 H CA -0.175 55.617 56.048 -0.428 0.000 1.342 21 H CB 0.545 30.189 29.762 -0.198 0.000 1.470 21 H HN 0.131 nan 8.280 nan 0.000 0.546 22 F N 1.430 121.503 119.950 0.204 0.000 2.404 22 F HA 0.154 4.682 4.527 0.000 0.000 0.339 22 F C 0.116 176.011 175.800 0.159 0.000 1.105 22 F CA -0.972 57.149 58.000 0.201 0.000 1.087 22 F CB 0.587 39.696 39.000 0.181 0.000 1.143 22 F HN 0.311 nan 8.300 nan 0.000 0.491 23 L N 4.442 125.855 121.223 0.317 0.000 2.499 23 L HA 0.224 4.564 4.340 0.000 0.000 0.273 23 L C -0.007 176.934 176.870 0.119 0.000 1.195 23 L CA 0.384 55.320 54.840 0.160 0.000 0.882 23 L CB 0.074 42.146 42.059 0.022 0.000 1.133 23 L HN 0.713 nan 8.230 nan 0.000 0.483 24 R N 5.433 125.980 120.500 0.079 0.000 2.561 24 R HA 0.596 4.936 4.340 0.000 0.000 0.297 24 R C -1.451 174.863 176.300 0.023 0.000 0.969 24 R CA -0.618 55.526 56.100 0.073 0.000 0.879 24 R CB 1.013 31.372 30.300 0.098 0.000 1.178 24 R HN 0.746 nan 8.270 nan 0.000 0.445 25 I N 4.645 125.228 120.570 0.022 0.000 2.359 25 I HA 0.244 4.414 4.170 0.000 0.000 0.284 25 I C -0.226 175.868 176.117 -0.039 0.000 1.018 25 I CA -0.860 60.434 61.300 -0.011 0.000 1.173 25 I CB 1.314 39.300 38.000 -0.024 0.000 1.326 25 I HN 0.541 nan 8.210 nan 0.000 0.462 26 N N 7.608 126.252 118.700 -0.093 0.000 2.467 26 N HA 0.157 4.897 4.740 0.000 0.000 0.262 26 N C -1.729 173.656 175.510 -0.210 0.000 1.234 26 N CA -1.240 51.670 53.050 -0.232 0.000 0.952 26 N CB 0.840 39.234 38.487 -0.155 0.000 1.158 26 N HN 0.232 nan 8.380 nan 0.000 0.463 27 P HA -0.146 nan 4.420 nan 0.000 0.218 27 P C 0.548 177.810 177.300 -0.065 0.000 1.148 27 P CA 1.291 64.305 63.100 -0.144 0.000 0.822 27 P CB 0.114 31.731 31.700 -0.139 0.000 0.784 28 D N -1.922 118.438 120.400 -0.067 0.000 2.363 28 D HA 0.030 4.670 4.640 0.000 0.000 0.226 28 D C 1.450 177.750 176.300 0.001 0.000 1.020 28 D CA 0.908 54.892 54.000 -0.026 0.000 0.892 28 D CB -0.961 39.822 40.800 -0.028 0.000 0.900 28 D HN 0.254 nan 8.370 nan 0.000 0.531 29 G N -0.152 108.650 108.800 0.004 0.000 2.194 29 G HA2 -0.260 3.700 3.960 0.000 0.000 0.236 29 G HA3 -0.260 3.700 3.960 0.000 0.000 0.236 29 G C 0.509 175.447 174.900 0.064 0.000 0.987 29 G CA 0.384 45.517 45.100 0.055 0.000 0.635 29 G HN 0.777 nan 8.290 nan 0.000 0.520 30 T N -1.226 113.340 114.554 0.021 0.000 2.868 30 T HA 0.641 4.991 4.350 0.000 0.000 0.292 30 T C 0.022 174.727 174.700 0.008 0.000 1.028 30 T CA -0.101 62.012 62.100 0.021 0.000 1.059 30 T CB 2.649 71.514 68.868 -0.005 0.000 0.991 30 T HN 0.884 nan 8.240 nan 0.000 0.531 31 V N 3.372 123.293 119.914 0.012 0.000 2.588 31 V HA 0.639 4.759 4.120 0.000 0.000 0.304 31 V C -0.561 175.524 176.094 -0.015 0.000 1.042 31 V CA -0.626 61.671 62.300 -0.004 0.000 0.877 31 V CB 1.526 33.348 31.823 -0.003 0.000 0.996 31 V HN 1.242 nan 8.190 nan 0.000 0.425 32 D N 3.007 123.397 120.400 -0.017 0.000 3.309 32 D HA 0.620 5.260 4.640 0.000 0.000 0.335 32 D C -0.264 176.024 176.300 -0.019 0.000 1.393 32 D CA -0.124 53.854 54.000 -0.036 0.000 0.963 32 D CB 1.540 42.312 40.800 -0.046 0.000 1.431 32 D HN 0.762 nan 8.370 nan 0.000 0.583 33 G N -1.690 107.075 108.800 -0.059 0.000 2.619 33 G HA2 0.557 4.517 3.960 0.000 0.000 0.296 33 G HA3 0.557 4.517 3.960 0.000 0.000 0.296 33 G C -1.476 173.467 174.900 0.071 0.000 1.334 33 G CA -0.387 44.718 45.100 0.008 0.000 0.934 33 G HN 0.574 nan 8.290 nan 0.000 0.476 34 T N -1.047 113.652 114.554 0.242 0.000 2.900 34 T HA 0.448 4.798 4.350 0.000 0.000 0.303 34 T C 0.506 175.419 174.700 0.356 0.000 1.142 34 T CA -0.655 61.625 62.100 0.300 0.000 1.007 34 T CB 1.684 70.686 68.868 0.224 0.000 1.156 34 T HN 0.398 nan 8.240 nan 0.000 0.490 35 R N 1.092 121.749 120.500 0.262 0.000 2.317 35 R HA 0.144 4.484 4.340 0.000 0.000 0.208 35 R C -0.297 176.201 176.300 0.331 0.000 0.914 35 R CA -0.151 56.056 56.100 0.180 0.000 1.060 35 R CB 0.137 30.436 30.300 -0.001 0.000 1.015 35 R HN 0.500 nan 8.270 nan 0.000 0.498 36 D N 1.216 121.786 120.400 0.283 0.000 2.352 36 D HA 0.041 4.681 4.640 0.000 0.000 0.245 36 D C 0.813 177.206 176.300 0.154 0.000 1.224 36 D CA 0.015 54.131 54.000 0.194 0.000 0.879 36 D CB 0.664 41.541 40.800 0.128 0.000 1.057 36 D HN -0.099 nan 8.370 nan 0.000 0.491 37 R N 1.761 122.312 120.500 0.085 0.000 2.285 37 R HA -0.075 4.265 4.340 0.000 0.000 0.213 37 R C 1.679 177.907 176.300 -0.120 0.000 1.068 37 R CA 0.995 57.007 56.100 -0.147 0.000 1.004 37 R CB 0.029 30.243 30.300 -0.143 0.000 0.873 37 R HN 0.474 nan 8.270 nan 0.000 0.467 38 S N -0.131 115.545 115.700 -0.039 0.000 2.527 38 S HA -0.053 4.417 4.470 0.000 0.000 0.222 38 S C 0.686 175.263 174.600 -0.038 0.000 0.985 38 S CA -0.242 57.934 58.200 -0.040 0.000 0.921 38 S CB 0.059 63.251 63.200 -0.014 0.000 0.772 38 S HN 0.116 nan 8.310 nan 0.000 0.529 39 D N 1.800 122.193 120.400 -0.012 0.000 2.533 39 D HA -0.022 4.618 4.640 0.000 0.000 0.236 39 D C 0.449 176.714 176.300 -0.059 0.000 1.137 39 D CA 0.313 54.320 54.000 0.011 0.000 0.867 39 D CB 0.683 41.531 40.800 0.080 0.000 1.170 39 D HN 0.237 nan 8.370 nan 0.000 0.474 40 Q N 2.284 122.001 119.800 -0.139 0.000 2.403 40 Q HA -0.054 4.286 4.340 0.000 0.000 0.203 40 Q C 0.200 175.941 176.000 -0.432 0.000 0.932 40 Q CA 0.523 56.146 55.803 -0.301 0.000 0.945 40 Q CB 0.081 28.589 28.738 -0.382 0.000 1.045 40 Q HN 0.569 nan 8.270 nan 0.000 0.511 41 H N -0.730 118.330 119.070 -0.016 0.000 2.486 41 H HA 0.189 4.745 4.556 0.000 0.000 0.284 41 H C 1.378 176.698 175.328 -0.012 0.000 1.103 41 H CA -0.046 55.992 56.048 -0.017 0.000 1.089 41 H CB 0.246 30.004 29.762 -0.007 0.000 1.603 41 H HN 0.176 nan 8.280 nan 0.000 0.557 42 I N -2.715 117.882 120.570 0.046 0.000 4.139 42 I HA 0.236 4.406 4.170 0.000 0.000 0.335 42 I C -0.313 175.796 176.117 -0.014 0.000 1.327 42 I CA -0.365 60.960 61.300 0.042 0.000 1.112 42 I CB 0.414 38.448 38.000 0.057 0.000 1.058 42 I HN -0.137 nan 8.210 nan 0.000 0.396 43 Q N 3.103 122.873 119.800 -0.049 0.000 2.296 43 Q HA 0.567 4.907 4.340 0.000 0.000 0.263 43 Q C -0.951 175.018 176.000 -0.051 0.000 1.026 43 Q CA 0.632 56.400 55.803 -0.059 0.000 0.912 43 Q CB 1.241 29.933 28.738 -0.076 0.000 1.198 43 Q HN 0.451 nan 8.270 nan 0.000 0.407 44 L N 2.067 123.264 121.223 -0.043 0.000 2.346 44 L HA 0.505 4.845 4.340 0.000 0.000 0.276 44 L C -0.334 176.512 176.870 -0.041 0.000 1.006 44 L CA -1.226 53.579 54.840 -0.059 0.000 0.817 44 L CB 1.835 43.846 42.059 -0.079 0.000 1.272 44 L HN 0.417 nan 8.230 nan 0.000 0.421 45 Q N 2.724 122.492 119.800 -0.053 0.000 2.347 45 Q HA 0.544 4.884 4.340 0.000 0.000 0.262 45 Q C -1.413 174.580 176.000 -0.012 0.000 0.980 45 Q CA -0.323 55.469 55.803 -0.018 0.000 0.867 45 Q CB 1.465 30.186 28.738 -0.029 0.000 1.242 45 Q HN 0.436 nan 8.270 nan 0.000 0.453 46 L N 2.425 123.661 121.223 0.022 0.000 2.379 46 L HA 0.730 5.070 4.340 0.000 0.000 0.269 46 L C -0.241 176.544 176.870 -0.142 0.000 1.084 46 L CA 0.118 54.927 54.840 -0.052 0.000 0.802 46 L CB 1.808 43.855 42.059 -0.020 0.000 1.175 46 L HN 0.874 nan 8.230 nan 0.000 0.448 47 S N 0.505 116.057 115.700 -0.247 0.000 2.541 47 S HA 0.915 5.385 4.470 0.000 0.000 0.271 47 S C -0.851 173.576 174.600 -0.288 0.000 1.133 47 S CA -0.739 57.337 58.200 -0.207 0.000 0.876 47 S CB 1.532 64.769 63.200 0.062 0.000 1.105 47 S HN 0.792 nan 8.310 nan 0.000 0.470 48 A N 0.856 123.549 122.820 -0.211 0.000 2.293 48 A HA 0.792 5.112 4.320 0.000 0.000 0.302 48 A C 0.536 178.147 177.584 0.045 0.000 1.119 48 A CA -0.251 51.733 52.037 -0.088 0.000 0.823 48 A CB 0.938 19.998 19.000 0.101 0.000 1.097 48 A HN 0.984 nan 8.150 nan 0.000 0.491 49 E N 0.711 120.914 120.200 0.005 0.000 3.332 49 E HA 0.343 4.693 4.350 0.000 0.000 0.315 49 E C 0.471 177.097 176.600 0.044 0.000 0.803 49 E CA 0.538 56.960 56.400 0.037 0.000 1.261 49 E CB 0.129 29.782 29.700 -0.078 0.000 2.649 49 E HN 0.568 nan 8.360 nan 0.000 0.554 50 S N -0.123 115.593 115.700 0.027 0.000 2.655 50 S HA 0.356 4.826 4.470 0.000 0.000 0.265 50 S C -0.496 174.166 174.600 0.103 0.000 1.240 50 S CA -0.620 57.616 58.200 0.060 0.000 0.986 50 S CB 1.170 64.397 63.200 0.046 0.000 0.985 50 S HN 0.273 nan 8.310 nan 0.000 0.562 51 V N 1.778 121.783 119.914 0.150 0.000 2.617 51 V HA 0.331 4.451 4.120 0.000 0.000 0.304 51 V C 1.475 177.717 176.094 0.246 0.000 1.040 51 V CA 1.396 63.823 62.300 0.211 0.000 1.149 51 V CB -0.269 31.722 31.823 0.280 0.000 0.914 51 V HN 1.253 nan 8.190 nan 0.000 0.487 52 G N 3.733 112.613 108.800 0.133 0.000 2.179 52 G HA2 -0.213 3.748 3.960 0.000 0.000 0.260 52 G HA3 -0.213 3.748 3.960 0.000 0.000 0.260 52 G C -0.001 174.945 174.900 0.076 0.000 0.977 52 G CA 0.242 45.365 45.100 0.038 0.000 0.641 52 G HN 0.696 nan 8.290 nan 0.000 0.533 53 E N -0.212 120.028 120.200 0.066 0.000 2.179 53 E HA 0.613 4.963 4.350 0.000 0.000 0.275 53 E C 0.067 176.624 176.600 -0.073 0.000 0.945 53 E CA -0.432 55.962 56.400 -0.010 0.000 0.792 53 E CB 2.680 32.339 29.700 -0.068 0.000 1.125 53 E HN 0.813 nan 8.360 nan 0.000 0.397 54 V N -0.241 119.621 119.914 -0.087 0.000 3.007 54 V HA 0.543 4.663 4.120 0.000 0.000 0.311 54 V C -1.441 174.556 176.094 -0.163 0.000 1.120 54 V CA -0.931 61.284 62.300 -0.141 0.000 0.980 54 V CB 1.048 32.847 31.823 -0.041 0.000 1.033 54 V HN 0.545 nan 8.190 nan 0.000 0.429 55 Y N 2.244 122.561 120.300 0.028 0.000 2.420 55 Y HA 0.781 5.332 4.550 0.000 0.000 0.334 55 Y C 0.183 176.130 175.900 0.077 0.000 1.094 55 Y CA -1.030 57.147 58.100 0.129 0.000 1.126 55 Y CB 1.996 40.555 38.460 0.165 0.000 1.217 55 Y HN 0.591 nan 8.280 nan 0.000 0.462 56 I N 3.207 123.932 120.570 0.258 0.000 2.448 56 I HA 0.306 4.476 4.170 0.000 0.000 0.281 56 I C -0.693 175.412 176.117 -0.021 0.000 1.027 56 I CA -0.678 60.625 61.300 0.006 0.000 1.111 56 I CB 1.343 39.219 38.000 -0.207 0.000 1.236 56 I HN 0.416 nan 8.210 nan 0.000 0.452 57 K N 4.295 124.620 120.400 -0.125 0.000 2.221 57 K HA 0.423 4.743 4.320 0.000 0.000 0.258 57 K C -0.210 176.250 176.600 -0.234 0.000 0.944 57 K CA -0.428 55.654 56.287 -0.342 0.000 0.823 57 K CB 1.902 34.076 32.500 -0.544 0.000 1.113 57 K HN 0.512 nan 8.250 nan 0.000 0.431 58 S N 2.108 117.672 115.700 -0.227 0.000 2.488 58 S HA -0.009 4.461 4.470 0.000 0.000 0.278 58 S C 1.238 175.760 174.600 -0.130 0.000 1.259 58 S CA -0.089 58.035 58.200 -0.126 0.000 1.061 58 S CB 0.533 63.691 63.200 -0.069 0.000 0.910 58 S HN 0.734 nan 8.310 nan 0.000 0.491 59 T N 2.028 116.524 114.554 -0.097 0.000 2.995 59 T HA -0.017 4.333 4.350 0.000 0.000 0.269 59 T C 1.397 176.052 174.700 -0.075 0.000 1.091 59 T CA 1.029 63.076 62.100 -0.088 0.000 1.128 59 T CB -0.236 68.589 68.868 -0.072 0.000 0.891 59 T HN 0.640 nan 8.240 nan 0.000 0.492 60 E N 1.978 122.138 120.200 -0.067 0.000 2.076 60 E HA -0.046 4.304 4.350 0.000 0.000 0.190 60 E C 2.225 178.821 176.600 -0.007 0.000 0.979 60 E CA 1.658 58.021 56.400 -0.061 0.000 0.807 60 E CB -0.281 29.336 29.700 -0.138 0.000 0.761 60 E HN 0.725 nan 8.360 nan 0.000 0.454 61 T N -4.538 110.027 114.554 0.018 0.000 2.985 61 T HA 0.338 4.688 4.350 0.000 0.000 0.254 61 T C 1.519 176.201 174.700 -0.028 0.000 1.021 61 T CA 0.473 62.585 62.100 0.021 0.000 0.957 61 T CB 0.551 69.453 68.868 0.056 0.000 1.047 61 T HN 0.293 nan 8.240 nan 0.000 0.511 62 G N 1.406 110.154 108.800 -0.086 0.000 2.184 62 G HA2 -0.266 3.695 3.960 0.000 0.000 0.264 62 G HA3 -0.266 3.695 3.960 0.000 0.000 0.264 62 G C -0.083 174.688 174.900 -0.214 0.000 0.975 62 G CA 0.236 45.247 45.100 -0.149 0.000 0.642 62 G HN 0.697 nan 8.290 nan 0.000 0.536 63 Q N -0.776 118.936 119.800 -0.147 0.000 2.354 63 Q HA 0.562 4.902 4.340 0.000 0.000 0.244 63 Q C -0.545 175.314 176.000 -0.235 0.000 0.969 63 Q CA -0.220 55.528 55.803 -0.093 0.000 0.885 63 Q CB 0.694 29.422 28.738 -0.016 0.000 1.241 63 Q HN 0.420 nan 8.270 nan 0.000 0.461 64 Y N 0.584 120.865 120.300 -0.032 0.000 2.360 64 Y HA 0.271 4.821 4.550 0.000 0.000 0.337 64 Y C -0.131 175.734 175.900 -0.058 0.000 1.039 64 Y CA -0.937 57.149 58.100 -0.023 0.000 1.109 64 Y CB 0.959 39.419 38.460 0.001 0.000 1.201 64 Y HN 0.499 nan 8.280 nan 0.000 0.458 65 L N 3.277 124.556 121.223 0.093 0.000 2.453 65 L HA 0.543 4.883 4.340 0.000 0.000 0.272 65 L C -0.235 176.720 176.870 0.142 0.000 1.182 65 L CA 0.394 55.241 54.840 0.013 0.000 0.858 65 L CB -0.152 41.834 42.059 -0.121 0.000 1.120 65 L HN 0.736 nan 8.230 nan 0.000 0.474 66 A N 6.333 129.103 122.820 -0.083 0.000 2.556 66 A HA 0.736 5.057 4.320 0.000 0.000 0.294 66 A C -1.144 176.436 177.584 -0.006 0.000 1.091 66 A CA -0.688 51.248 52.037 -0.167 0.000 0.704 66 A CB 1.441 19.929 19.000 -0.853 0.000 1.300 66 A HN 0.766 nan 8.150 nan 0.000 0.406 67 M N 2.421 122.139 119.600 0.197 0.000 2.197 67 M HA 0.432 4.912 4.480 0.000 0.000 0.301 67 M C -1.107 175.436 176.300 0.406 0.000 0.987 67 M CA -0.591 54.907 55.300 0.330 0.000 0.921 67 M CB 1.261 34.090 32.600 0.381 0.000 1.569 67 M HN 0.944 nan 8.290 nan 0.000 0.431 68 D N 2.189 122.847 120.400 0.430 0.000 2.447 68 D HA 0.184 4.824 4.640 0.000 0.000 0.265 68 D C 0.988 177.435 176.300 0.245 0.000 1.250 68 D CA -0.028 54.176 54.000 0.340 0.000 1.046 68 D CB 0.318 41.204 40.800 0.143 0.000 1.095 68 D HN 0.682 nan 8.370 nan 0.000 0.555 69 T N -4.101 110.583 114.554 0.217 0.000 3.098 69 T HA -0.077 4.273 4.350 0.000 0.000 0.266 69 T C 0.667 175.461 174.700 0.156 0.000 1.145 69 T CA 0.611 62.833 62.100 0.203 0.000 1.092 69 T CB -0.256 68.737 68.868 0.209 0.000 0.908 69 T HN 0.351 nan 8.240 nan 0.000 0.526 70 D N 0.973 121.393 120.400 0.034 0.000 2.349 70 D HA 0.227 4.867 4.640 0.000 0.000 0.214 70 D C 1.545 177.604 176.300 -0.401 0.000 1.063 70 D CA 0.646 54.604 54.000 -0.071 0.000 0.847 70 D CB 0.267 41.031 40.800 -0.060 0.000 0.933 70 D HN 0.608 nan 8.370 nan 0.000 0.513 71 G N 1.141 109.640 108.800 -0.502 0.000 2.136 71 G HA2 -0.263 3.697 3.960 0.000 0.000 0.242 71 G HA3 -0.263 3.697 3.960 0.000 0.000 0.242 71 G C -0.032 174.649 174.900 -0.365 0.000 0.989 71 G CA -0.114 44.468 45.100 -0.863 0.000 0.682 71 G HN 0.184 nan 8.290 nan 0.000 0.522 72 L N 0.394 121.536 121.223 -0.135 0.000 2.309 72 L HA 0.660 5.000 4.340 0.000 0.000 0.282 72 L C 0.954 177.900 176.870 0.126 0.000 1.036 72 L CA -0.742 54.080 54.840 -0.030 0.000 0.806 72 L CB 1.488 43.530 42.059 -0.027 0.000 1.220 72 L HN 0.121 nan 8.230 nan 0.000 0.429 73 L N 3.721 125.009 121.223 0.110 0.000 2.417 73 L HA 0.399 4.739 4.340 0.000 0.000 0.268 73 L C -0.685 176.331 176.870 0.243 0.000 1.158 73 L CA -0.349 54.584 54.840 0.154 0.000 0.819 73 L CB 0.505 42.597 42.059 0.055 0.000 1.112 73 L HN 0.640 nan 8.230 nan 0.000 0.458 74 Y N -0.209 120.126 120.300 0.059 0.000 2.656 74 Y HA 0.693 5.243 4.550 0.000 0.000 0.334 74 Y C -0.338 175.600 175.900 0.063 0.000 1.179 74 Y CA -1.496 56.631 58.100 0.044 0.000 1.050 74 Y CB 1.075 39.560 38.460 0.042 0.000 1.308 74 Y HN 0.469 nan 8.280 nan 0.000 0.456 75 G N 1.122 109.991 108.800 0.114 0.000 2.320 75 G HA2 0.446 4.406 3.960 0.000 0.000 0.300 75 G HA3 0.446 4.406 3.960 0.000 0.000 0.300 75 G C -1.032 173.933 174.900 0.108 0.000 1.126 75 G CA -0.443 44.670 45.100 0.021 0.000 0.896 75 G HN 0.725 nan 8.290 nan 0.000 0.436 76 S N 1.308 117.010 115.700 0.004 0.000 2.525 76 S HA 0.243 4.713 4.470 0.000 0.000 0.290 76 S C 1.131 175.835 174.600 0.174 0.000 1.152 76 S CA -0.687 57.595 58.200 0.137 0.000 1.072 76 S CB 1.434 64.654 63.200 0.033 0.000 1.027 76 S HN 0.527 nan 8.310 nan 0.000 0.500 77 Q N 1.681 121.582 119.800 0.167 0.000 2.297 77 Q HA 0.043 4.383 4.340 0.000 0.000 0.204 77 Q C 0.828 176.924 176.000 0.161 0.000 0.962 77 Q CA 0.843 56.729 55.803 0.139 0.000 0.879 77 Q CB -0.261 28.537 28.738 0.099 0.000 0.947 77 Q HN 0.878 nan 8.270 nan 0.000 0.462 78 T N -1.749 112.880 114.554 0.125 0.000 2.906 78 T HA 0.508 4.858 4.350 0.000 0.000 0.295 78 T C -2.887 171.696 174.700 -0.196 0.000 1.061 78 T CA -2.183 59.919 62.100 0.004 0.000 1.000 78 T CB 2.956 71.809 68.868 -0.025 0.000 1.103 78 T HN -0.179 nan 8.240 nan 0.000 0.486 79 P HA 0.309 nan 4.420 nan 0.000 0.273 79 P C -1.240 175.842 177.300 -0.363 0.000 1.531 79 P CA -0.323 62.224 63.100 -0.921 0.000 1.027 79 P CB 0.053 30.630 31.700 -1.872 0.000 1.387 80 N N 1.440 120.073 118.700 -0.111 0.000 3.100 80 N HA 0.145 4.885 4.740 0.000 0.000 0.344 80 N C 1.130 176.657 175.510 0.029 0.000 1.413 80 N CA -0.906 52.132 53.050 -0.020 0.000 0.752 80 N CB 0.217 38.696 38.487 -0.013 0.000 1.519 80 N HN 0.173 nan 8.380 nan 0.000 0.620 81 E N -0.790 119.407 120.200 -0.006 0.000 2.209 81 E HA -0.230 4.120 4.350 0.000 0.000 0.196 81 E C 0.498 177.038 176.600 -0.100 0.000 0.993 81 E CA 1.352 57.719 56.400 -0.055 0.000 0.819 81 E CB -0.419 29.244 29.700 -0.062 0.000 0.745 81 E HN 0.655 nan 8.360 nan 0.000 0.477 82 E N -0.177 119.997 120.200 -0.043 0.000 2.482 82 E HA -0.027 4.323 4.350 0.000 0.000 0.196 82 E C 1.048 177.562 176.600 -0.143 0.000 1.047 82 E CA 0.508 56.886 56.400 -0.037 0.000 0.869 82 E CB 0.164 29.939 29.700 0.123 0.000 0.836 82 E HN 0.406 nan 8.360 nan 0.000 0.520 83 C N 0.516 119.747 119.300 -0.115 0.000 3.038 83 C HA 0.281 4.741 4.460 0.000 0.000 0.279 83 C C 0.937 175.820 174.990 -0.177 0.000 1.276 83 C CA -0.560 58.445 59.018 -0.022 0.000 1.697 83 C CB -0.476 27.377 27.740 0.189 0.000 2.032 83 C HN 0.230 nan 8.230 nan 0.000 0.636 84 L N 1.461 122.417 121.223 -0.444 0.000 2.290 84 L HA 0.462 4.802 4.340 0.000 0.000 0.284 84 L C -0.745 175.723 176.870 -0.670 0.000 1.078 84 L CA 0.209 54.729 54.840 -0.534 0.000 0.815 84 L CB 0.623 42.414 42.059 -0.446 0.000 1.162 84 L HN 0.156 nan 8.230 nan 0.000 0.435 85 F N 3.009 122.889 119.950 -0.116 0.000 2.546 85 F HA 0.466 4.993 4.527 0.000 0.000 0.320 85 F C -0.133 175.675 175.800 0.013 0.000 1.076 85 F CA -0.722 57.279 58.000 0.002 0.000 0.928 85 F CB 1.673 40.738 39.000 0.109 0.000 1.189 85 F HN 0.144 nan 8.300 nan 0.000 0.465 86 L N 2.320 123.652 121.223 0.181 0.000 2.261 86 L HA 0.316 4.656 4.340 0.000 0.000 0.289 86 L C 0.023 176.938 176.870 0.076 0.000 1.059 86 L CA -0.245 54.654 54.840 0.098 0.000 0.816 86 L CB 0.762 42.855 42.059 0.056 0.000 1.191 86 L HN 0.640 nan 8.230 nan 0.000 0.431 87 E N 5.294 125.513 120.200 0.032 0.000 2.167 87 E HA 0.322 4.673 4.350 0.000 0.000 0.284 87 E C -0.824 175.682 176.600 -0.156 0.000 1.016 87 E CA -0.682 55.614 56.400 -0.173 0.000 0.817 87 E CB 0.738 30.451 29.700 0.021 0.000 1.080 87 E HN 0.443 nan 8.360 nan 0.000 0.397 88 R N 3.245 123.632 120.500 -0.187 0.000 2.795 88 R HA 0.365 4.705 4.340 0.000 0.000 0.275 88 R C -0.773 175.500 176.300 -0.045 0.000 0.981 88 R CA -1.155 54.895 56.100 -0.083 0.000 0.917 88 R CB 1.146 31.462 30.300 0.027 0.000 1.202 88 R HN 0.543 nan 8.270 nan 0.000 0.469 89 L N 1.315 122.528 121.223 -0.016 0.000 2.417 89 L HA 0.290 4.630 4.340 0.000 0.000 0.268 89 L C -0.283 176.647 176.870 0.099 0.000 1.158 89 L CA 0.442 55.298 54.840 0.028 0.000 0.819 89 L CB 0.537 42.602 42.059 0.010 0.000 1.112 89 L HN 0.580 nan 8.230 nan 0.000 0.458 90 E N 2.395 122.685 120.200 0.150 0.000 2.308 90 E HA 0.316 4.667 4.350 0.000 0.000 0.275 90 E C -0.774 175.971 176.600 0.242 0.000 0.890 90 E CA -0.296 56.226 56.400 0.203 0.000 0.754 90 E CB 1.169 31.008 29.700 0.231 0.000 1.207 90 E HN 0.599 nan 8.360 nan 0.000 0.426 91 E N 2.644 122.961 120.200 0.195 0.000 2.539 91 E HA -0.333 4.017 4.350 0.000 0.000 0.253 91 E C -0.672 176.018 176.600 0.149 0.000 1.145 91 E CA 0.802 57.312 56.400 0.184 0.000 0.738 91 E CB -1.563 28.302 29.700 0.274 0.000 1.308 91 E HN 0.793 nan 8.360 nan 0.000 0.409 92 N N -2.084 116.686 118.700 0.116 0.000 2.714 92 N HA -0.279 4.461 4.740 0.000 0.000 0.250 92 N C 0.282 175.857 175.510 0.109 0.000 1.117 92 N CA 1.633 54.732 53.050 0.082 0.000 0.719 92 N CB -0.837 37.680 38.487 0.050 0.000 1.081 92 N HN 0.668 nan 8.380 nan 0.000 0.557 93 H N -2.857 116.183 119.070 -0.050 0.000 1.801 93 H HA 0.223 4.779 4.556 0.000 0.000 0.144 93 H C -0.397 174.822 175.328 -0.181 0.000 1.031 93 H CA 0.166 56.100 56.048 -0.189 0.000 0.932 93 H CB 0.202 29.723 29.762 -0.401 0.000 0.732 93 H HN 0.137 nan 8.280 nan 0.000 0.326 94 Y N 1.119 121.420 120.300 0.002 0.000 2.334 94 Y HA 0.385 4.935 4.550 0.000 0.000 0.325 94 Y C 0.236 176.135 175.900 -0.000 0.000 1.308 94 Y CA -0.546 57.527 58.100 -0.044 0.000 1.389 94 Y CB 0.418 38.913 38.460 0.057 0.000 1.328 94 Y HN 0.202 nan 8.280 nan 0.000 0.532 95 N N -0.116 118.730 118.700 0.242 0.000 2.399 95 N HA 0.405 5.145 4.740 0.000 0.000 0.295 95 N C -0.856 174.714 175.510 0.099 0.000 1.048 95 N CA -0.624 52.477 53.050 0.085 0.000 0.886 95 N CB 1.462 40.000 38.487 0.085 0.000 1.185 95 N HN 0.638 nan 8.380 nan 0.000 0.487 96 T N -1.441 113.064 114.554 -0.082 0.000 2.932 96 T HA 0.629 4.980 4.350 0.000 0.000 0.289 96 T C -1.096 173.397 174.700 -0.345 0.000 1.039 96 T CA -0.603 61.530 62.100 0.054 0.000 1.024 96 T CB 0.913 69.946 68.868 0.275 0.000 1.090 96 T HN 0.280 nan 8.240 nan 0.000 0.496 97 Y N 0.489 120.938 120.300 0.247 0.000 2.327 97 Y HA 0.553 5.103 4.550 0.000 0.000 0.325 97 Y C -0.182 175.840 175.900 0.202 0.000 0.999 97 Y CA -1.115 57.067 58.100 0.138 0.000 1.195 97 Y CB 1.240 39.619 38.460 -0.136 0.000 1.132 97 Y HN 0.580 nan 8.280 nan 0.000 0.455 98 I N 2.170 122.856 120.570 0.194 0.000 2.392 98 I HA 0.214 4.384 4.170 0.000 0.000 0.295 98 I C 0.410 176.637 176.117 0.184 0.000 0.985 98 I CA -0.799 60.486 61.300 -0.026 0.000 1.221 98 I CB 1.676 39.481 38.000 -0.325 0.000 1.366 98 I HN 0.529 nan 8.210 nan 0.000 0.467 99 S N 5.826 121.637 115.700 0.186 0.000 2.546 99 S HA -0.048 4.422 4.470 0.000 0.000 0.290 99 S C 1.204 175.724 174.600 -0.133 0.000 1.262 99 S CA 0.018 58.208 58.200 -0.016 0.000 1.083 99 S CB 0.313 63.645 63.200 0.219 0.000 0.859 99 S HN 0.759 nan 8.310 nan 0.000 0.495 100 K N 4.673 124.911 120.400 -0.270 0.000 2.025 100 K HA -0.120 4.200 4.320 0.000 0.000 0.207 100 K C 2.102 178.565 176.600 -0.229 0.000 1.049 100 K CA 1.515 57.679 56.287 -0.205 0.000 0.933 100 K CB -0.253 32.117 32.500 -0.217 0.000 0.714 100 K HN 0.728 nan 8.250 nan 0.000 0.438 101 K N -0.360 119.857 120.400 -0.305 0.000 2.152 101 K HA -0.160 4.161 4.320 0.000 0.000 0.206 101 K C 0.638 176.865 176.600 -0.622 0.000 1.048 101 K CA 1.353 57.379 56.287 -0.436 0.000 0.933 101 K CB 0.034 32.237 32.500 -0.494 0.000 0.721 101 K HN 0.358 nan 8.250 nan 0.000 0.447 102 H N -0.974 118.008 119.070 -0.146 0.000 2.472 102 H HA 0.251 4.807 4.556 0.000 0.000 0.287 102 H C 0.988 176.155 175.328 -0.269 0.000 1.112 102 H CA 0.359 56.245 56.048 -0.270 0.000 1.021 102 H CB 0.855 30.433 29.762 -0.306 0.000 1.635 102 H HN 0.263 nan 8.280 nan 0.000 0.559 103 A N 1.487 124.217 122.820 -0.150 0.000 1.940 103 A HA -0.191 4.129 4.320 0.000 0.000 0.219 103 A C 2.311 179.819 177.584 -0.127 0.000 1.176 103 A CA 1.660 53.619 52.037 -0.129 0.000 0.631 103 A CB -0.063 18.877 19.000 -0.100 0.000 0.814 103 A HN 0.450 nan 8.150 nan 0.000 0.446 104 E N 0.833 120.950 120.200 -0.139 0.000 2.338 104 E HA -0.174 4.176 4.350 0.000 0.000 0.197 104 E C 1.172 177.687 176.600 -0.142 0.000 1.007 104 E CA 1.349 57.682 56.400 -0.111 0.000 0.849 104 E CB -0.326 29.310 29.700 -0.106 0.000 0.774 104 E HN 0.681 nan 8.360 nan 0.000 0.506 105 K N 0.326 120.562 120.400 -0.274 0.000 2.393 105 K HA 0.068 4.388 4.320 0.000 0.000 0.193 105 K C -0.180 176.314 176.600 -0.176 0.000 1.026 105 K CA 0.194 56.244 56.287 -0.395 0.000 1.064 105 K CB 0.014 31.837 32.500 -1.128 0.000 0.833 105 K HN -0.035 nan 8.250 nan 0.000 0.521 106 N N 0.557 119.196 118.700 -0.102 0.000 2.727 106 N HA -0.155 4.585 4.740 0.000 0.000 0.251 106 N C -1.646 173.956 175.510 0.154 0.000 1.040 106 N CA 0.741 53.762 53.050 -0.047 0.000 0.712 106 N CB -1.244 37.340 38.487 0.162 0.000 0.912 106 N HN 0.254 nan 8.380 nan 0.000 0.545 107 W N 0.680 121.901 121.300 -0.132 0.000 2.335 107 W HA 0.508 5.168 4.660 0.000 0.000 0.307 107 W C 0.317 176.789 176.519 -0.079 0.000 1.117 107 W CA -0.616 56.730 57.345 0.002 0.000 1.228 107 W CB -0.193 29.294 29.460 0.046 0.000 1.240 107 W HN -0.006 nan 8.180 nan 0.000 0.468 108 F N 1.360 121.448 119.950 0.230 0.000 2.483 108 F HA 0.480 5.007 4.527 0.000 0.000 0.329 108 F C 0.407 176.299 175.800 0.154 0.000 1.064 108 F CA -1.322 56.782 58.000 0.173 0.000 0.986 108 F CB 0.696 39.737 39.000 0.069 0.000 1.218 108 F HN -0.271 nan 8.300 nan 0.000 0.484 109 V N 1.625 121.757 119.914 0.363 0.000 2.555 109 V HA 0.628 4.748 4.120 0.000 0.000 0.286 109 V C 0.383 176.675 176.094 0.331 0.000 1.044 109 V CA 0.068 62.472 62.300 0.174 0.000 1.026 109 V CB 0.523 32.262 31.823 -0.140 0.000 0.981 109 V HN 0.898 nan 8.190 nan 0.000 0.480 110 G N 4.261 113.208 108.800 0.246 0.000 2.698 110 G HA2 0.660 4.620 3.960 0.000 0.000 0.293 110 G HA3 0.660 4.620 3.960 0.000 0.000 0.293 110 G C -1.794 173.170 174.900 0.106 0.000 1.437 110 G CA -0.735 44.496 45.100 0.218 0.000 0.852 110 G HN 0.570 nan 8.290 nan 0.000 0.499 111 L N 0.885 122.102 121.223 -0.010 0.000 2.365 111 L HA 0.507 4.847 4.340 0.000 0.000 0.273 111 L C 0.320 177.106 176.870 -0.139 0.000 1.000 111 L CA -0.970 53.826 54.840 -0.073 0.000 0.819 111 L CB 2.399 44.415 42.059 -0.072 0.000 1.284 111 L HN 0.418 nan 8.230 nan 0.000 0.418 112 K N 1.454 121.773 120.400 -0.134 0.000 2.120 112 K HA 0.235 4.555 4.320 0.000 0.000 0.245 112 K C 0.595 177.130 176.600 -0.108 0.000 1.024 112 K CA -0.577 55.637 56.287 -0.122 0.000 0.906 112 K CB 1.019 33.456 32.500 -0.105 0.000 1.051 112 K HN 0.428 nan 8.250 nan 0.000 0.491 113 K N 0.919 121.279 120.400 -0.066 0.000 2.209 113 K HA -0.162 4.159 4.320 0.000 0.000 0.204 113 K C 1.247 177.892 176.600 0.076 0.000 1.048 113 K CA 1.670 57.959 56.287 0.004 0.000 0.940 113 K CB -0.201 32.286 32.500 -0.022 0.000 0.729 113 K HN 0.513 nan 8.250 nan 0.000 0.451 114 N N -0.297 118.382 118.700 -0.035 0.000 2.461 114 N HA 0.008 4.748 4.740 0.000 0.000 0.188 114 N C 0.956 176.321 175.510 -0.242 0.000 1.134 114 N CA 0.844 53.862 53.050 -0.054 0.000 0.878 114 N CB 0.533 38.987 38.487 -0.054 0.000 0.972 114 N HN 0.218 nan 8.380 nan 0.000 0.456 115 G N -0.670 107.782 108.800 -0.580 0.000 2.199 115 G HA2 -0.310 3.650 3.960 0.000 0.000 0.254 115 G HA3 -0.310 3.650 3.960 0.000 0.000 0.254 115 G C 0.131 174.785 174.900 -0.410 0.000 0.982 115 G CA 0.420 44.925 45.100 -0.990 0.000 0.632 115 G HN 0.890 nan 8.290 nan 0.000 0.529 116 S N 0.025 115.580 115.700 -0.242 0.000 2.601 116 S HA 0.559 5.030 4.470 0.000 0.000 0.271 116 S C 1.031 175.561 174.600 -0.116 0.000 1.305 116 S CA -0.113 58.002 58.200 -0.142 0.000 1.022 116 S CB 1.339 64.479 63.200 -0.100 0.000 0.940 116 S HN 1.732 nan 8.310 nan 0.000 0.525 117 C N 2.523 121.777 119.300 -0.076 0.000 2.605 117 C HA 0.541 5.001 4.460 0.000 0.000 0.404 117 C C 0.440 175.398 174.990 -0.053 0.000 1.284 117 C CA -1.135 57.854 59.018 -0.049 0.000 2.199 117 C CB -0.560 27.165 27.740 -0.025 0.000 2.647 117 C HN 0.872 nan 8.230 nan 0.000 0.604 118 K N 1.751 122.125 120.400 -0.043 0.000 2.168 118 K HA 0.340 4.661 4.320 0.000 0.000 0.258 118 K C 0.087 176.643 176.600 -0.074 0.000 1.010 118 K CA -0.122 56.130 56.287 -0.059 0.000 0.929 118 K CB 0.642 33.109 32.500 -0.054 0.000 0.998 118 K HN 0.721 nan 8.250 nan 0.000 0.479 119 R N 0.030 120.463 120.500 -0.113 0.000 2.368 119 R HA 0.119 4.459 4.340 0.000 0.000 0.302 119 R C 1.486 177.614 176.300 -0.286 0.000 1.002 119 R CA -0.257 55.727 56.100 -0.194 0.000 0.929 119 R CB 1.111 31.294 30.300 -0.195 0.000 1.073 119 R HN 0.901 nan 8.270 nan 0.000 0.464 120 G N 3.616 112.114 108.800 -0.504 0.000 2.556 120 G HA2 -0.239 3.721 3.960 0.000 0.000 0.220 120 G HA3 -0.239 3.721 3.960 0.000 0.000 0.220 120 G C -1.013 173.439 174.900 -0.747 0.000 1.156 120 G CA 0.755 45.394 45.100 -0.768 0.000 0.766 120 G HN 0.478 nan 8.290 nan 0.000 0.583 121 P HA -0.016 nan 4.420 nan 0.000 0.225 121 P C 1.653 178.980 177.300 0.045 0.000 1.148 121 P CA 0.727 63.778 63.100 -0.083 0.000 0.779 121 P CB 0.179 31.848 31.700 -0.051 0.000 0.780 122 R N -0.854 119.624 120.500 -0.036 0.000 2.359 122 R HA 0.166 4.506 4.340 0.000 0.000 0.231 122 R C 0.789 177.103 176.300 0.024 0.000 0.913 122 R CA 0.449 56.561 56.100 0.021 0.000 1.075 122 R CB -0.710 29.572 30.300 -0.031 0.000 1.087 122 R HN 0.283 nan 8.270 nan 0.000 0.515 123 T N -0.781 113.806 114.554 0.056 0.000 2.945 123 T HA 0.605 4.955 4.350 0.000 0.000 0.286 123 T C -0.348 174.449 174.700 0.161 0.000 1.025 123 T CA -0.652 61.451 62.100 0.005 0.000 1.039 123 T CB 1.796 70.746 68.868 0.136 0.000 1.068 123 T HN 0.473 nan 8.240 nan 0.000 0.497 124 H N -2.027 117.045 119.070 0.003 0.000 2.969 124 H HA 0.443 4.999 4.556 0.000 0.000 0.304 124 H C -1.805 173.400 175.328 -0.205 0.000 1.400 124 H CA -1.246 54.841 56.048 0.065 0.000 1.182 124 H CB -0.345 29.498 29.762 0.135 0.000 1.865 124 H HN 0.554 nan 8.280 nan 0.000 0.512 125 Y N 0.791 121.190 120.300 0.165 0.000 2.683 125 Y HA 0.273 4.823 4.550 0.000 0.000 0.340 125 Y C 1.985 177.932 175.900 0.078 0.000 1.245 125 Y CA 2.498 60.611 58.100 0.022 0.000 1.485 125 Y CB 0.428 39.000 38.460 0.188 0.000 1.328 125 Y HN 1.178 nan 8.280 nan 0.000 0.603 126 G N 1.172 110.067 108.800 0.159 0.000 2.234 126 G HA2 -0.233 3.727 3.960 0.000 0.000 0.235 126 G HA3 -0.233 3.727 3.960 0.000 0.000 0.235 126 G C 0.165 175.048 174.900 -0.028 0.000 0.997 126 G CA -0.108 45.049 45.100 0.096 0.000 0.623 126 G HN 0.553 nan 8.290 nan 0.000 0.514 127 Q N 0.005 119.691 119.800 -0.190 0.000 2.368 127 Q HA 0.479 4.819 4.340 0.000 0.000 0.237 127 Q C 1.002 176.843 176.000 -0.264 0.000 0.987 127 Q CA -0.451 55.188 55.803 -0.273 0.000 0.896 127 Q CB 0.731 29.190 28.738 -0.464 0.000 1.241 127 Q HN 0.063 nan 8.270 nan 0.000 0.485 128 K N 0.629 120.881 120.400 -0.246 0.000 2.262 128 K HA 0.023 4.343 4.320 0.000 0.000 0.200 128 K C 1.677 178.065 176.600 -0.353 0.000 1.049 128 K CA 0.777 56.892 56.287 -0.288 0.000 0.979 128 K CB -0.088 32.276 32.500 -0.226 0.000 0.773 128 K HN 0.658 nan 8.250 nan 0.000 0.474 129 A N 2.010 124.645 122.820 -0.309 0.000 2.019 129 A HA -0.117 4.203 4.320 0.000 0.000 0.219 129 A C 1.989 179.373 177.584 -0.333 0.000 1.164 129 A CA 1.228 53.082 52.037 -0.304 0.000 0.644 129 A CB -0.708 18.160 19.000 -0.221 0.000 0.805 129 A HN 0.444 nan 8.150 nan 0.000 0.449 130 I N -3.290 117.086 120.570 -0.322 0.000 3.793 130 I HA 0.301 4.471 4.170 0.000 0.000 0.315 130 I C -0.253 175.779 176.117 -0.141 0.000 1.275 130 I CA -0.175 61.022 61.300 -0.173 0.000 1.214 130 I CB -0.080 37.684 38.000 -0.393 0.000 1.018 130 I HN -0.014 nan 8.210 nan 0.000 0.439 131 L N 2.109 123.079 121.223 -0.422 0.000 2.260 131 L HA 0.462 4.802 4.340 0.000 0.000 0.289 131 L C -0.913 175.636 176.870 -0.535 0.000 1.057 131 L CA -0.189 54.393 54.840 -0.430 0.000 0.811 131 L CB 0.565 42.115 42.059 -0.847 0.000 1.184 131 L HN 0.017 nan 8.230 nan 0.000 0.429 132 F N 3.485 123.472 119.950 0.062 0.000 2.579 132 F HA 0.628 5.155 4.527 0.000 0.000 0.324 132 F C -0.328 175.650 175.800 0.297 0.000 1.058 132 F CA -0.826 57.278 58.000 0.174 0.000 0.944 132 F CB 1.987 41.136 39.000 0.248 0.000 1.245 132 F HN 0.164 nan 8.300 nan 0.000 0.477 133 L N 4.516 126.042 121.223 0.505 0.000 2.409 133 L HA 0.579 4.919 4.340 0.000 0.000 0.272 133 L C -2.613 174.463 176.870 0.343 0.000 0.980 133 L CA -2.277 52.779 54.840 0.361 0.000 0.826 133 L CB 2.149 44.414 42.059 0.342 0.000 1.268 133 L HN 0.199 nan 8.230 nan 0.000 0.407 134 P HA 0.238 nan 4.420 nan 0.000 0.280 134 P C -1.107 176.283 177.300 0.150 0.000 1.300 134 P CA -0.065 63.158 63.100 0.206 0.000 0.785 134 P CB 0.552 32.356 31.700 0.172 0.000 0.874 135 L N 6.197 127.520 121.223 0.167 0.000 2.334 135 L HA 0.537 4.878 4.340 0.000 0.000 0.272 135 L C -1.884 175.018 176.870 0.053 0.000 1.020 135 L CA -2.831 52.070 54.840 0.102 0.000 0.812 135 L CB 1.918 44.053 42.059 0.127 0.000 1.264 135 L HN 0.163 nan 8.230 nan 0.000 0.439 136 P HA 0.072 nan 4.420 nan 0.000 0.272 136 P C -0.379 176.900 177.300 -0.035 0.000 1.223 136 P CA -0.207 62.891 63.100 -0.003 0.000 0.784 136 P CB 1.154 32.850 31.700 -0.007 0.000 0.923 137 V N 0.000 119.888 119.914 -0.043 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.255 62.300 -0.075 0.000 1.235 137 V CB 0.000 31.784 31.823 -0.066 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556