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 2ob0_1_B DATA FIRST_RESID 4 DATA SEQUENCE SRIELGDVTP HNIKQLKRLN QVIFPVSYND KFYKDVLEVG ELAKLAYFND DATA SEQUENCE IAVGAVCCRV DHSQNQKRLY IXTLGCLAPY RRLGIGTKXL NHVLNICEKD DATA SEQUENCE GTFDNIYLHV QISNESAIDF YRKFGFEIIE TKKNYYKRIE PADAHVLQKN DATA SEQUENCE LK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.476 174.600 -0.206 0.000 1.055 4 S CA 0.000 58.076 58.200 -0.207 0.000 1.107 4 S CB 0.000 63.037 63.200 -0.271 0.000 0.593 5 R N 0.685 120.982 120.500 -0.338 0.000 2.673 5 R HA 0.806 5.146 4.340 -0.000 0.000 0.281 5 R C -1.806 174.384 176.300 -0.183 0.000 0.991 5 R CA -0.789 55.199 56.100 -0.188 0.000 0.896 5 R CB 0.968 31.189 30.300 -0.131 0.000 1.201 5 R HN 0.546 nan 8.270 nan 0.000 0.457 6 I N 1.991 122.542 120.570 -0.032 0.000 2.406 6 I HA 0.386 4.556 4.170 -0.000 0.000 0.290 6 I C -0.480 175.668 176.117 0.052 0.000 0.999 6 I CA -0.611 60.722 61.300 0.056 0.000 1.124 6 I CB 2.081 40.158 38.000 0.128 0.000 1.289 6 I HN 0.658 nan 8.210 nan 0.000 0.441 7 E N 6.080 126.329 120.200 0.083 0.000 2.356 7 E HA 0.594 4.944 4.350 -0.000 0.000 0.275 7 E C -1.420 175.265 176.600 0.142 0.000 0.904 7 E CA -0.789 55.657 56.400 0.078 0.000 0.757 7 E CB 3.031 32.751 29.700 0.033 0.000 1.232 7 E HN 0.402 nan 8.360 nan 0.000 0.442 8 L N 1.287 122.560 121.223 0.083 0.000 2.334 8 L HA 0.795 5.135 4.340 -0.000 0.000 0.275 8 L C 0.422 177.351 176.870 0.099 0.000 1.036 8 L CA -0.703 54.179 54.840 0.071 0.000 0.807 8 L CB 1.578 43.584 42.059 -0.089 0.000 1.231 8 L HN 0.625 nan 8.230 nan 0.000 0.438 9 G N 0.192 109.103 108.800 0.185 0.000 2.642 9 G HA2 0.456 4.416 3.960 -0.000 0.000 0.293 9 G HA3 0.456 4.416 3.960 -0.000 0.000 0.293 9 G C -1.539 173.428 174.900 0.112 0.000 1.341 9 G CA -0.523 44.671 45.100 0.156 0.000 0.916 9 G HN 0.426 nan 8.290 nan 0.000 0.474 10 D N -0.299 120.144 120.400 0.072 0.000 2.362 10 D HA 0.316 4.956 4.640 -0.000 0.000 0.242 10 D C 0.422 176.769 176.300 0.078 0.000 1.132 10 D CA 0.078 54.109 54.000 0.052 0.000 0.907 10 D CB 1.841 42.664 40.800 0.039 0.000 1.195 10 D HN 0.084 nan 8.370 nan 0.000 0.429 11 V N 1.678 121.624 119.914 0.054 0.000 2.432 11 V HA 0.440 4.560 4.120 -0.000 0.000 0.275 11 V C 0.738 176.867 176.094 0.060 0.000 1.043 11 V CA -0.254 62.082 62.300 0.060 0.000 0.925 11 V CB 1.011 32.855 31.823 0.036 0.000 0.985 11 V HN 0.764 nan 8.190 nan 0.000 0.466 12 T N 2.320 116.921 114.554 0.079 0.000 2.901 12 T HA 0.502 4.852 4.350 -0.000 0.000 0.293 12 T C -2.327 172.426 174.700 0.087 0.000 1.084 12 T CA -2.084 60.064 62.100 0.080 0.000 1.008 12 T CB 2.281 71.205 68.868 0.094 0.000 1.170 12 T HN 0.294 nan 8.240 nan 0.000 0.509 13 P HA -0.108 nan 4.420 nan 0.000 0.218 13 P C 1.149 178.501 177.300 0.087 0.000 1.146 13 P CA 1.258 64.401 63.100 0.073 0.000 0.813 13 P CB -0.135 31.605 31.700 0.067 0.000 0.778 14 H N 0.194 119.280 119.070 0.026 0.000 2.457 14 H HA -0.076 4.480 4.556 -0.000 0.000 0.294 14 H C 1.177 176.524 175.328 0.032 0.000 1.064 14 H CA 1.817 57.880 56.048 0.025 0.000 1.330 14 H CB -0.157 29.619 29.762 0.024 0.000 1.395 14 H HN 0.143 nan 8.280 nan 0.000 0.541 15 N N -1.071 117.675 118.700 0.077 0.000 2.159 15 N HA -0.017 4.723 4.740 -0.000 0.000 0.217 15 N C 1.318 176.845 175.510 0.027 0.000 1.223 15 N CA 0.179 53.256 53.050 0.044 0.000 0.896 15 N CB -0.672 37.897 38.487 0.136 0.000 1.064 15 N HN 0.257 nan 8.380 nan 0.000 0.518 16 I N 1.333 121.920 120.570 0.029 0.000 2.194 16 I HA -0.205 3.965 4.170 -0.000 0.000 0.246 16 I C 1.780 177.883 176.117 -0.023 0.000 1.093 16 I CA 1.648 62.971 61.300 0.038 0.000 1.355 16 I CB -0.033 38.000 38.000 0.056 0.000 1.046 16 I HN 0.090 nan 8.210 nan 0.000 0.413 17 K N -0.419 119.945 120.400 -0.060 0.000 2.147 17 K HA -0.247 4.073 4.320 -0.000 0.000 0.205 17 K C 2.137 178.689 176.600 -0.081 0.000 1.049 17 K CA 1.647 57.874 56.287 -0.099 0.000 0.936 17 K CB -0.243 32.203 32.500 -0.090 0.000 0.722 17 K HN 0.531 nan 8.250 nan 0.000 0.446 18 Q N 1.232 121.003 119.800 -0.048 0.000 2.079 18 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 18 Q C 2.170 178.162 176.000 -0.012 0.000 0.974 18 Q CA 0.888 56.673 55.803 -0.030 0.000 0.840 18 Q CB -0.013 28.716 28.738 -0.015 0.000 0.898 18 Q HN 0.301 nan 8.270 nan 0.000 0.430 19 L N 0.861 122.093 121.223 0.015 0.000 2.012 19 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 19 L C 2.558 179.501 176.870 0.121 0.000 1.073 19 L CA 1.855 56.745 54.840 0.082 0.000 0.748 19 L CB -0.294 41.854 42.059 0.149 0.000 0.891 19 L HN 0.198 nan 8.230 nan 0.000 0.431 20 K N -0.453 119.935 120.400 -0.020 0.000 2.063 20 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 20 K C 2.259 178.848 176.600 -0.019 0.000 1.048 20 K CA 1.437 57.616 56.287 -0.180 0.000 0.928 20 K CB -0.082 32.043 32.500 -0.625 0.000 0.713 20 K HN 0.290 nan 8.250 nan 0.000 0.442 21 R N 0.374 120.855 120.500 -0.032 0.000 2.081 21 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 21 R C 2.450 178.764 176.300 0.024 0.000 1.131 21 R CA 1.534 57.629 56.100 -0.009 0.000 0.960 21 R CB -0.413 29.873 30.300 -0.023 0.000 0.856 21 R HN 0.239 nan 8.270 nan 0.000 0.436 22 L N 0.792 122.035 121.223 0.034 0.000 2.017 22 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 22 L C 1.988 178.919 176.870 0.100 0.000 1.073 22 L CA 1.218 56.079 54.840 0.036 0.000 0.745 22 L CB -0.530 41.539 42.059 0.017 0.000 0.894 22 L HN 0.175 nan 8.230 nan 0.000 0.432 23 N N -0.126 118.706 118.700 0.221 0.000 2.149 23 N HA -0.209 4.531 4.740 -0.000 0.000 0.188 23 N C 1.857 177.570 175.510 0.339 0.000 1.019 23 N CA 1.176 54.478 53.050 0.420 0.000 0.857 23 N CB -0.215 38.541 38.487 0.449 0.000 0.997 23 N HN 0.428 nan 8.380 nan 0.000 0.426 24 Q N -0.301 119.616 119.800 0.195 0.000 2.224 24 Q HA 0.008 4.348 4.340 -0.000 0.000 0.203 24 Q C 1.824 177.861 176.000 0.063 0.000 0.970 24 Q CA 0.701 56.580 55.803 0.127 0.000 0.865 24 Q CB 0.221 29.001 28.738 0.070 0.000 0.922 24 Q HN 0.176 nan 8.270 nan 0.000 0.445 25 V N 0.222 120.152 119.914 0.027 0.000 2.446 25 V HA -0.166 3.954 4.120 -0.000 0.000 0.244 25 V C 1.914 177.952 176.094 -0.095 0.000 1.039 25 V CA 1.309 63.591 62.300 -0.029 0.000 1.045 25 V CB -0.158 31.644 31.823 -0.035 0.000 0.681 25 V HN 0.303 nan 8.190 nan 0.000 0.459 26 I N -1.532 118.932 120.570 -0.178 0.000 2.406 26 I HA -0.004 4.166 4.170 -0.000 0.000 0.249 26 I C 0.394 176.151 176.117 -0.600 0.000 1.122 26 I CA 0.946 61.959 61.300 -0.478 0.000 1.431 26 I CB 0.038 37.579 38.000 -0.766 0.000 1.087 26 I HN 0.137 nan 8.210 nan 0.000 0.424 27 F N 1.051 121.022 119.950 0.035 0.000 2.480 27 F HA 0.360 4.887 4.527 0.000 0.000 0.329 27 F C -1.532 174.267 175.800 -0.002 0.000 1.091 27 F CA -2.326 55.700 58.000 0.044 0.000 0.972 27 F CB 0.247 39.333 39.000 0.143 0.000 1.150 27 F HN -0.216 nan 8.300 nan 0.000 0.467 28 P HA 0.024 nan 4.420 nan 0.000 0.249 28 P C -0.319 176.957 177.300 -0.040 0.000 1.229 28 P CA 0.565 63.659 63.100 -0.010 0.000 0.788 28 P CB 0.098 31.736 31.700 -0.103 0.000 1.072 29 V N -3.860 116.045 119.914 -0.015 0.000 2.769 29 V HA 0.672 4.792 4.120 -0.000 0.000 0.312 29 V C -0.231 175.699 176.094 -0.274 0.000 1.061 29 V CA -0.935 61.263 62.300 -0.169 0.000 0.931 29 V CB 1.889 33.566 31.823 -0.242 0.000 1.010 29 V HN -0.201 nan 8.190 nan 0.000 0.433 30 S N 2.589 118.113 115.700 -0.294 0.000 2.508 30 S HA 0.717 5.187 4.470 -0.000 0.000 0.284 30 S C -1.022 173.335 174.600 -0.405 0.000 1.192 30 S CA -0.191 57.883 58.200 -0.210 0.000 1.070 30 S CB 0.676 63.832 63.200 -0.073 0.000 1.004 30 S HN 0.675 nan 8.310 nan 0.000 0.493 31 Y N 2.524 122.770 120.300 -0.089 0.000 2.361 31 Y HA 0.356 4.906 4.550 -0.000 0.000 0.332 31 Y C 0.855 176.792 175.900 0.061 0.000 1.101 31 Y CA -1.093 56.862 58.100 -0.241 0.000 1.137 31 Y CB 0.951 38.828 38.460 -0.972 0.000 1.207 31 Y HN 0.669 nan 8.280 nan 0.000 0.463 32 N N 0.078 118.898 118.700 0.200 0.000 2.364 32 N HA 0.043 4.783 4.740 -0.000 0.000 0.264 32 N C 0.096 175.816 175.510 0.350 0.000 1.263 32 N CA -0.301 52.883 53.050 0.223 0.000 0.959 32 N CB 0.398 38.964 38.487 0.131 0.000 1.204 32 N HN 0.511 nan 8.380 nan 0.000 0.550 33 D N -0.743 119.813 120.400 0.260 0.000 2.144 33 D HA -0.139 4.501 4.640 -0.000 0.000 0.199 33 D C 1.366 177.811 176.300 0.241 0.000 0.984 33 D CA 1.358 55.516 54.000 0.265 0.000 0.834 33 D CB -0.094 40.798 40.800 0.154 0.000 0.955 33 D HN 0.560 nan 8.370 nan 0.000 0.465 34 K N 0.060 120.568 120.400 0.180 0.000 2.097 34 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 34 K C 1.823 178.492 176.600 0.114 0.000 1.049 34 K CA 0.547 56.911 56.287 0.127 0.000 0.933 34 K CB -0.659 31.901 32.500 0.100 0.000 0.717 34 K HN 0.130 nan 8.250 nan 0.000 0.442 35 F N -0.218 119.724 119.950 -0.012 0.000 2.095 35 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 35 F C 1.482 177.132 175.800 -0.250 0.000 1.104 35 F CA 1.703 59.603 58.000 -0.168 0.000 1.232 35 F CB -0.361 38.473 39.000 -0.276 0.000 0.987 35 F HN 0.071 nan 8.300 nan 0.000 0.475 36 Y N 0.530 120.942 120.300 0.187 0.000 2.314 36 Y HA -0.092 4.458 4.550 -0.000 0.000 0.293 36 Y C 2.353 178.235 175.900 -0.029 0.000 1.129 36 Y CA 1.383 59.522 58.100 0.064 0.000 1.201 36 Y CB -0.706 37.853 38.460 0.164 0.000 0.999 36 Y HN 0.013 nan 8.280 nan 0.000 0.541 37 K N 0.022 120.492 120.400 0.118 0.000 2.026 37 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 37 K C 1.532 178.115 176.600 -0.029 0.000 1.048 37 K CA 1.745 58.062 56.287 0.049 0.000 0.929 37 K CB -0.192 32.342 32.500 0.057 0.000 0.713 37 K HN 0.216 nan 8.250 nan 0.000 0.439 38 D N 0.277 120.619 120.400 -0.097 0.000 2.178 38 D HA -0.130 4.510 4.640 -0.000 0.000 0.202 38 D C 1.923 178.098 176.300 -0.208 0.000 0.974 38 D CA 1.264 55.178 54.000 -0.145 0.000 0.841 38 D CB -0.199 40.495 40.800 -0.177 0.000 0.953 38 D HN 0.154 nan 8.370 nan 0.000 0.478 39 V N -0.831 118.888 119.914 -0.325 0.000 2.594 39 V HA -0.135 3.985 4.120 -0.000 0.000 0.253 39 V C 2.209 178.232 176.094 -0.118 0.000 1.069 39 V CA 1.087 63.213 62.300 -0.290 0.000 1.082 39 V CB -0.899 30.693 31.823 -0.385 0.000 0.680 39 V HN 0.122 nan 8.190 nan 0.000 0.469 40 L N -0.017 121.167 121.223 -0.065 0.000 2.376 40 L HA 0.063 4.403 4.340 -0.000 0.000 0.219 40 L C 2.355 179.217 176.870 -0.014 0.000 1.133 40 L CA 1.259 56.090 54.840 -0.016 0.000 0.816 40 L CB -0.365 41.700 42.059 0.011 0.000 0.933 40 L HN 0.438 nan 8.230 nan 0.000 0.449 41 E N -0.538 119.643 120.200 -0.031 0.000 2.501 41 E HA 0.016 4.366 4.350 -0.000 0.000 0.201 41 E C 1.006 177.599 176.600 -0.011 0.000 1.016 41 E CA 0.056 56.447 56.400 -0.015 0.000 0.920 41 E CB 0.772 30.463 29.700 -0.015 0.000 1.023 41 E HN 0.363 nan 8.360 nan 0.000 0.474 42 V N -3.684 116.218 119.914 -0.019 0.000 3.276 42 V HA 0.451 4.571 4.120 -0.000 0.000 0.319 42 V C 0.981 177.084 176.094 0.016 0.000 1.427 42 V CA 0.046 62.343 62.300 -0.006 0.000 1.102 42 V CB -0.188 31.618 31.823 -0.029 0.000 1.020 42 V HN 0.237 nan 8.190 nan 0.000 0.456 43 G N 1.938 110.749 108.800 0.019 0.000 2.651 43 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.315 43 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.315 43 G C 0.631 175.562 174.900 0.052 0.000 1.258 43 G CA 0.881 46.002 45.100 0.036 0.000 1.002 43 G HN 0.505 nan 8.290 nan 0.000 0.551 44 E N 0.529 120.779 120.200 0.083 0.000 2.511 44 E HA 0.159 4.509 4.350 -0.000 0.000 0.196 44 E C 2.469 179.192 176.600 0.206 0.000 1.066 44 E CA -0.000 56.494 56.400 0.156 0.000 0.871 44 E CB -0.083 29.742 29.700 0.208 0.000 0.863 44 E HN 0.452 nan 8.360 nan 0.000 0.520 45 L N 0.426 121.707 121.223 0.096 0.000 2.549 45 L HA -0.013 4.327 4.340 -0.000 0.000 0.229 45 L C 0.825 177.716 176.870 0.035 0.000 1.158 45 L CA -0.004 54.872 54.840 0.059 0.000 0.842 45 L CB -0.055 42.015 42.059 0.018 0.000 0.952 45 L HN -0.023 nan 8.230 nan 0.000 0.452 46 A N -0.046 122.792 122.820 0.029 0.000 2.393 46 A HA 0.733 5.053 4.320 -0.000 0.000 0.306 46 A C -0.716 176.861 177.584 -0.011 0.000 1.050 46 A CA -0.628 51.402 52.037 -0.012 0.000 0.724 46 A CB 1.584 20.547 19.000 -0.063 0.000 1.248 46 A HN -0.111 nan 8.150 nan 0.000 0.424 47 K N 1.670 122.047 120.400 -0.038 0.000 2.502 47 K HA 0.530 4.850 4.320 -0.000 0.000 0.257 47 K C -1.374 175.191 176.600 -0.058 0.000 0.938 47 K CA -0.460 55.783 56.287 -0.072 0.000 0.819 47 K CB 2.171 34.546 32.500 -0.208 0.000 1.333 47 K HN 0.663 nan 8.250 nan 0.000 0.434 48 L N 1.346 122.539 121.223 -0.049 0.000 2.357 48 L HA 0.528 4.868 4.340 -0.000 0.000 0.273 48 L C 0.171 176.909 176.870 -0.220 0.000 1.080 48 L CA -0.738 54.002 54.840 -0.166 0.000 0.803 48 L CB 1.499 43.411 42.059 -0.246 0.000 1.174 48 L HN 0.681 nan 8.230 nan 0.000 0.443 49 A N 2.974 125.612 122.820 -0.304 0.000 2.304 49 A HA 0.665 4.985 4.320 -0.000 0.000 0.323 49 A C -1.468 175.906 177.584 -0.349 0.000 1.195 49 A CA -0.292 51.628 52.037 -0.196 0.000 0.826 49 A CB 0.387 19.321 19.000 -0.110 0.000 1.184 49 A HN 0.547 nan 8.150 nan 0.000 0.496 50 Y N 0.593 120.882 120.300 -0.018 0.000 2.393 50 Y HA 0.547 5.097 4.550 -0.000 0.000 0.341 50 Y C -0.616 175.299 175.900 0.026 0.000 0.988 50 Y CA -0.511 57.579 58.100 -0.017 0.000 1.078 50 Y CB 2.027 40.469 38.460 -0.030 0.000 1.203 50 Y HN 0.645 nan 8.280 nan 0.000 0.453 51 F N 4.717 124.655 119.950 -0.019 0.000 2.445 51 F HA 0.399 4.926 4.527 -0.000 0.000 0.348 51 F C -0.101 175.696 175.800 -0.006 0.000 1.125 51 F CA -1.072 56.896 58.000 -0.055 0.000 0.983 51 F CB 0.601 39.473 39.000 -0.212 0.000 1.198 51 F HN 0.617 nan 8.300 nan 0.000 0.436 52 N N 5.054 123.506 118.700 -0.413 0.000 2.716 52 N HA -0.261 4.479 4.740 -0.000 0.000 0.250 52 N C -0.359 175.116 175.510 -0.058 0.000 1.033 52 N CA 1.566 54.463 53.050 -0.255 0.000 0.727 52 N CB -0.995 37.324 38.487 -0.280 0.000 0.950 52 N HN 0.851 nan 8.380 nan 0.000 0.541 53 D N -2.851 117.548 120.400 -0.000 0.000 3.077 53 D HA -0.217 4.423 4.640 -0.000 0.000 0.212 53 D C -0.074 176.333 176.300 0.179 0.000 1.125 53 D CA 1.013 55.030 54.000 0.028 0.000 0.970 53 D CB -1.349 39.420 40.800 -0.052 0.000 1.110 53 D HN 0.568 nan 8.370 nan 0.000 0.419 54 I N 0.797 121.487 120.570 0.200 0.000 2.336 54 I HA 0.446 4.616 4.170 -0.000 0.000 0.292 54 I C 0.833 177.007 176.117 0.095 0.000 0.991 54 I CA -0.686 60.707 61.300 0.155 0.000 1.227 54 I CB 1.696 39.739 38.000 0.073 0.000 1.366 54 I HN -0.000 nan 8.210 nan 0.000 0.466 55 A N 5.849 128.662 122.820 -0.011 0.000 2.451 55 A HA 0.408 4.728 4.320 -0.000 0.000 0.266 55 A C 0.809 178.227 177.584 -0.278 0.000 1.119 55 A CA -0.072 51.727 52.037 -0.396 0.000 0.786 55 A CB 0.112 18.894 19.000 -0.362 0.000 1.061 55 A HN 0.849 nan 8.150 nan 0.000 0.503 56 V N 0.351 120.072 119.914 -0.322 0.000 3.382 56 V HA 0.656 4.776 4.120 -0.000 0.000 0.296 56 V C 0.506 176.475 176.094 -0.208 0.000 1.529 56 V CA 0.576 62.696 62.300 -0.300 0.000 1.048 56 V CB -0.289 31.194 31.823 -0.567 0.000 0.878 56 V HN 1.443 nan 8.190 nan 0.000 0.442 57 G N -0.747 107.934 108.800 -0.199 0.000 2.550 57 G HA2 0.888 4.848 3.960 -0.000 0.000 0.293 57 G HA3 0.888 4.848 3.960 -0.000 0.000 0.293 57 G C -1.448 173.390 174.900 -0.103 0.000 1.402 57 G CA -0.077 44.948 45.100 -0.124 0.000 0.784 57 G HN 1.274 nan 8.290 nan 0.000 0.482 58 A N -1.475 121.334 122.820 -0.018 0.000 2.612 58 A HA 0.870 5.190 4.320 -0.000 0.000 0.293 58 A C -1.710 175.900 177.584 0.043 0.000 1.075 58 A CA -0.243 51.795 52.037 0.002 0.000 0.680 58 A CB 1.761 20.786 19.000 0.041 0.000 1.279 58 A HN 2.130 nan 8.150 nan 0.000 0.411 59 V N 0.413 120.333 119.914 0.011 0.000 2.638 59 V HA 0.665 4.785 4.120 -0.000 0.000 0.306 59 V C -1.244 174.840 176.094 -0.017 0.000 1.052 59 V CA -0.403 61.903 62.300 0.010 0.000 0.885 59 V CB 1.177 33.016 31.823 0.027 0.000 0.999 59 V HN 1.260 nan 8.190 nan 0.000 0.424 60 C N 6.312 125.580 119.300 -0.054 0.000 2.397 60 C HA 0.763 5.223 4.460 -0.000 0.000 0.325 60 C C 0.096 175.020 174.990 -0.110 0.000 1.201 60 C CA -0.882 58.080 59.018 -0.094 0.000 1.377 60 C CB 0.098 27.765 27.740 -0.121 0.000 2.038 60 C HN 1.005 nan 8.230 nan 0.000 0.457 61 C N 2.068 121.315 119.300 -0.089 0.000 2.719 61 C HA 0.876 5.336 4.460 -0.000 0.000 0.327 61 C C -0.031 174.940 174.990 -0.032 0.000 1.238 61 C CA -0.764 58.205 59.018 -0.081 0.000 1.727 61 C CB 1.643 29.338 27.740 -0.075 0.000 2.256 61 C HN 0.957 nan 8.230 nan 0.000 0.489 62 R N 0.329 120.849 120.500 0.034 0.000 2.621 62 R HA 0.659 4.999 4.340 -0.000 0.000 0.284 62 R C -1.855 174.524 176.300 0.133 0.000 0.998 62 R CA -0.322 55.833 56.100 0.092 0.000 0.895 62 R CB 1.560 31.956 30.300 0.162 0.000 1.195 62 R HN 0.612 nan 8.270 nan 0.000 0.450 63 V N 3.231 123.221 119.914 0.126 0.000 2.432 63 V HA 0.178 4.298 4.120 -0.000 0.000 0.271 63 V C -0.291 175.821 176.094 0.029 0.000 1.046 63 V CA -0.094 62.286 62.300 0.133 0.000 0.945 63 V CB 1.237 33.137 31.823 0.128 0.000 0.992 63 V HN 0.749 nan 8.190 nan 0.000 0.471 64 D N 2.024 122.428 120.400 0.007 0.000 2.308 64 D HA 0.389 5.029 4.640 -0.000 0.000 0.242 64 D C -0.200 175.985 176.300 -0.191 0.000 1.059 64 D CA -0.456 53.552 54.000 0.012 0.000 0.830 64 D CB 0.719 41.644 40.800 0.208 0.000 1.161 64 D HN 0.585 nan 8.370 nan 0.000 0.494 65 H N 2.023 121.140 119.070 0.078 0.000 2.369 65 H HA 0.279 4.835 4.556 -0.000 0.000 0.228 65 H C -0.312 175.028 175.328 0.020 0.000 1.548 65 H CA -0.361 55.709 56.048 0.037 0.000 1.275 65 H CB 0.064 29.834 29.762 0.014 0.000 1.549 65 H HN 0.293 nan 8.280 nan 0.000 0.542 66 S N 0.130 115.877 115.700 0.078 0.000 2.664 66 S HA 0.237 4.707 4.470 -0.000 0.000 0.304 66 S C 0.412 175.010 174.600 -0.002 0.000 1.099 66 S CA -0.827 57.392 58.200 0.032 0.000 1.003 66 S CB 2.541 65.743 63.200 0.002 0.000 1.092 66 S HN 0.546 nan 8.310 nan 0.000 0.525 67 Q N 0.046 119.838 119.800 -0.012 0.000 2.481 67 Q HA -0.317 4.023 4.340 -0.000 0.000 0.258 67 Q C 0.726 176.718 176.000 -0.013 0.000 0.961 67 Q CA 0.840 56.627 55.803 -0.026 0.000 1.121 67 Q CB -2.897 25.804 28.738 -0.063 0.000 1.503 67 Q HN 1.769 nan 8.270 nan 0.000 0.544 68 N N -1.176 117.528 118.700 0.006 0.000 2.782 68 N HA -0.251 4.489 4.740 -0.000 0.000 0.251 68 N C -0.129 175.390 175.510 0.015 0.000 1.101 68 N CA 1.901 54.957 53.050 0.010 0.000 0.764 68 N CB -1.414 nan 38.487 nan 0.000 1.122 68 N HN 0.612 nan 8.380 nan 0.000 0.561 69 Q N -1.249 118.564 119.800 0.021 0.000 2.433 69 Q HA 0.529 4.869 4.340 -0.000 0.000 0.279 69 Q C -0.671 175.354 176.000 0.041 0.000 1.105 69 Q CA -0.851 54.963 55.803 0.018 0.000 0.815 69 Q CB 1.901 30.632 28.738 -0.011 0.000 1.403 69 Q HN 0.437 nan 8.270 nan 0.000 0.435 70 K N 1.884 122.294 120.400 0.016 0.000 2.234 70 K HA 0.405 4.725 4.320 -0.000 0.000 0.277 70 K C -0.970 175.672 176.600 0.071 0.000 1.038 70 K CA -0.205 56.040 56.287 -0.070 0.000 0.888 70 K CB 0.683 33.066 32.500 -0.195 0.000 1.091 70 K HN 0.475 nan 8.250 nan 0.000 0.467 71 R N 3.089 123.679 120.500 0.151 0.000 2.750 71 R HA 0.399 4.739 4.340 -0.000 0.000 0.281 71 R C -1.318 175.255 176.300 0.455 0.000 0.972 71 R CA -1.176 55.129 56.100 0.343 0.000 0.912 71 R CB 1.367 31.820 30.300 0.253 0.000 1.187 71 R HN 0.335 nan 8.270 nan 0.000 0.464 72 L N 2.669 124.071 121.223 0.298 0.000 2.272 72 L HA 0.330 4.670 4.340 -0.000 0.000 0.289 72 L C -1.365 175.585 176.870 0.132 0.000 1.032 72 L CA -0.538 54.328 54.840 0.043 0.000 0.810 72 L CB 0.635 42.426 42.059 -0.446 0.000 1.205 72 L HN 0.524 nan 8.230 nan 0.000 0.422 73 Y N 5.806 126.061 120.300 -0.074 0.000 2.335 73 Y HA 0.546 5.096 4.550 -0.000 0.000 0.339 73 Y C -0.003 175.762 175.900 -0.225 0.000 0.987 73 Y CA -0.771 57.122 58.100 -0.346 0.000 1.140 73 Y CB 0.616 38.859 38.460 -0.361 0.000 1.173 73 Y HN 0.593 nan 8.280 nan 0.000 0.486 77 L N 1.569 122.869 121.223 0.128 0.000 2.580 77 L HA 0.775 5.115 4.340 -0.000 0.000 0.266 77 L C -0.444 176.593 176.870 0.279 0.000 0.955 77 L CA 0.010 54.961 54.840 0.186 0.000 0.886 77 L CB 1.112 43.247 42.059 0.126 0.000 1.263 77 L HN 1.432 nan 8.230 nan 0.000 0.406 78 G N 2.562 111.475 108.800 0.188 0.000 2.523 78 G HA2 0.583 4.543 3.960 -0.000 0.000 0.291 78 G HA3 0.583 4.543 3.960 -0.000 0.000 0.291 78 G C -1.590 173.237 174.900 -0.122 0.000 1.450 78 G CA -0.116 44.952 45.100 -0.054 0.000 0.790 78 G HN 0.951 nan 8.290 nan 0.000 0.496 79 C N -0.475 118.712 119.300 -0.189 0.000 3.080 79 C HA 0.853 5.313 4.460 -0.000 0.000 0.307 79 C C 0.278 175.184 174.990 -0.140 0.000 1.311 79 C CA -1.210 57.719 59.018 -0.149 0.000 1.533 79 C CB 0.414 28.081 27.740 -0.123 0.000 1.970 79 C HN 0.919 nan 8.230 nan 0.000 0.467 80 L N 2.240 123.421 121.223 -0.071 0.000 2.514 80 L HA 0.260 4.600 4.340 -0.000 0.000 0.280 80 L C 1.865 178.729 176.870 -0.010 0.000 1.223 80 L CA 0.536 55.368 54.840 -0.014 0.000 0.864 80 L CB 0.276 42.398 42.059 0.106 0.000 1.118 80 L HN 1.051 nan 8.230 nan 0.000 0.494 81 A N 5.163 127.939 122.820 -0.072 0.000 1.917 81 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 81 A C -0.282 177.215 177.584 -0.146 0.000 1.182 81 A CA 1.571 53.544 52.037 -0.107 0.000 0.633 81 A CB -1.579 17.357 19.000 -0.107 0.000 0.819 81 A HN 0.782 nan 8.150 nan 0.000 0.448 82 P HA -0.046 nan 4.420 nan 0.000 0.233 82 P C 0.084 177.047 177.300 -0.561 0.000 1.167 82 P CA 0.834 63.694 63.100 -0.400 0.000 0.770 82 P CB -0.169 31.204 31.700 -0.545 0.000 0.837 83 Y N -0.938 119.225 120.300 -0.227 0.000 2.524 83 Y HA 0.244 4.794 4.550 -0.000 0.000 0.266 83 Y C 1.275 177.031 175.900 -0.240 0.000 1.180 83 Y CA -0.449 57.459 58.100 -0.321 0.000 1.244 83 Y CB -0.134 38.088 38.460 -0.398 0.000 1.125 83 Y HN -0.218 nan 8.280 nan 0.000 0.524 84 R N 0.671 121.112 120.500 -0.098 0.000 2.615 84 R HA 0.250 4.590 4.340 -0.000 0.000 0.270 84 R C 0.477 176.733 176.300 -0.073 0.000 1.081 84 R CA -0.417 55.627 56.100 -0.094 0.000 1.154 84 R CB 0.310 30.543 30.300 -0.111 0.000 1.063 84 R HN 0.248 nan 8.270 nan 0.000 0.519 85 R N 0.987 121.456 120.500 -0.050 0.000 3.531 85 R HA -0.193 4.147 4.340 -0.000 0.000 0.280 85 R C 0.043 176.350 176.300 0.011 0.000 1.130 85 R CA 0.486 56.581 56.100 -0.009 0.000 0.757 85 R CB -1.837 28.455 30.300 -0.014 0.000 1.218 85 R HN 0.614 nan 8.270 nan 0.000 0.454 86 L N -1.133 120.102 121.223 0.020 0.000 2.858 86 L HA 0.222 4.562 4.340 -0.000 0.000 0.251 86 L C 1.412 178.345 176.870 0.106 0.000 1.149 86 L CA 0.709 55.589 54.840 0.067 0.000 0.955 86 L CB 0.902 42.999 42.059 0.064 0.000 1.289 86 L HN 0.541 nan 8.230 nan 0.000 0.542 87 G N 0.440 109.297 108.800 0.095 0.000 2.157 87 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.239 87 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.239 87 G C 0.756 175.727 174.900 0.118 0.000 0.982 87 G CA 0.382 45.560 45.100 0.131 0.000 0.650 87 G HN 0.279 nan 8.290 nan 0.000 0.527 88 I N 0.967 121.580 120.570 0.071 0.000 2.202 88 I HA 0.010 4.180 4.170 -0.000 0.000 0.242 88 I C 2.991 179.108 176.117 -0.001 0.000 1.091 88 I CA 1.673 62.998 61.300 0.042 0.000 1.368 88 I CB -0.487 37.518 38.000 0.008 0.000 1.058 88 I HN 0.251 nan 8.210 nan 0.000 0.410 89 G N 0.268 109.016 108.800 -0.086 0.000 2.440 89 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 89 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 89 G C 1.671 176.650 174.900 0.132 0.000 1.154 89 G CA 1.522 46.498 45.100 -0.207 0.000 0.767 89 G HN 0.281 nan 8.290 nan 0.000 0.552 90 T N 0.447 115.173 114.554 0.285 0.000 2.746 90 T HA -0.022 4.328 4.350 -0.000 0.000 0.267 90 T C 1.558 176.364 174.700 0.176 0.000 1.039 90 T CA 1.280 63.580 62.100 0.334 0.000 1.142 90 T CB -0.068 69.062 68.868 0.437 0.000 0.866 90 T HN 0.332 nan 8.240 nan 0.000 0.444 94 N N -0.699 118.009 118.700 0.013 0.000 2.205 94 N HA -0.246 4.494 4.740 -0.000 0.000 0.186 94 N C 1.578 177.139 175.510 0.084 0.000 1.015 94 N CA 1.464 54.565 53.050 0.084 0.000 0.862 94 N CB -0.170 38.399 38.487 0.136 0.000 0.986 94 N HN 0.578 nan 8.380 nan 0.000 0.429 95 H N 0.684 119.766 119.070 0.020 0.000 2.321 95 H HA -0.046 4.510 4.556 -0.000 0.000 0.300 95 H C 1.850 177.177 175.328 -0.003 0.000 1.087 95 H CA 1.489 57.546 56.048 0.015 0.000 1.319 95 H CB -0.306 29.465 29.762 0.015 0.000 1.379 95 H HN -0.056 nan 8.280 nan 0.000 0.501 96 V N 0.855 120.734 119.914 -0.057 0.000 2.255 96 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 96 V C 2.739 178.749 176.094 -0.140 0.000 1.051 96 V CA 1.980 64.207 62.300 -0.122 0.000 1.018 96 V CB -0.724 31.087 31.823 -0.020 0.000 0.641 96 V HN 0.426 nan 8.190 nan 0.000 0.445 97 L N 0.310 121.499 121.223 -0.057 0.000 2.079 97 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 97 L C 2.430 179.262 176.870 -0.062 0.000 1.081 97 L CA 2.142 56.959 54.840 -0.038 0.000 0.752 97 L CB -0.851 41.228 42.059 0.034 0.000 0.896 97 L HN 0.435 nan 8.230 nan 0.000 0.433 98 N N 0.376 119.031 118.700 -0.075 0.000 2.188 98 N HA -0.172 4.568 4.740 -0.000 0.000 0.184 98 N C 1.680 177.122 175.510 -0.112 0.000 1.018 98 N CA 1.042 54.048 53.050 -0.073 0.000 0.858 98 N CB 0.020 38.477 38.487 -0.051 0.000 0.989 98 N HN 0.031 nan 8.380 nan 0.000 0.426 99 I N 0.663 121.102 120.570 -0.218 0.000 2.151 99 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 99 I C 2.227 178.290 176.117 -0.090 0.000 1.080 99 I CA 0.596 61.784 61.300 -0.185 0.000 1.339 99 I CB -1.305 36.533 38.000 -0.270 0.000 1.039 99 I HN 0.301 nan 8.210 nan 0.000 0.409 100 C N -0.193 119.013 119.300 -0.157 0.000 2.457 100 C HA -0.107 4.353 4.460 -0.000 0.000 0.278 100 C C 2.787 177.818 174.990 0.068 0.000 1.309 100 C CA 0.704 59.672 59.018 -0.084 0.000 1.735 100 C CB -0.818 26.794 27.740 -0.212 0.000 1.992 100 C HN 0.527 nan 8.230 nan 0.000 0.493 101 E N 1.540 121.749 120.200 0.016 0.000 2.077 101 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 101 E C 2.062 178.690 176.600 0.047 0.000 0.989 101 E CA 1.502 57.922 56.400 0.034 0.000 0.800 101 E CB -0.195 29.515 29.700 0.016 0.000 0.746 101 E HN 0.503 nan 8.360 nan 0.000 0.452 102 K N 0.193 120.616 120.400 0.039 0.000 2.217 102 K HA -0.110 4.210 4.320 -0.000 0.000 0.202 102 K C 1.848 178.489 176.600 0.068 0.000 1.051 102 K CA 1.165 57.478 56.287 0.043 0.000 0.952 102 K CB -0.055 32.463 32.500 0.029 0.000 0.736 102 K HN 0.302 nan 8.250 nan 0.000 0.453 103 D N -0.389 120.081 120.400 0.117 0.000 2.110 103 D HA -0.105 4.535 4.640 -0.000 0.000 0.202 103 D C 1.348 177.709 176.300 0.102 0.000 0.975 103 D CA 1.674 55.761 54.000 0.146 0.000 0.839 103 D CB 0.338 41.331 40.800 0.322 0.000 0.996 103 D HN 0.297 nan 8.370 nan 0.000 0.464 104 G N -0.087 108.793 108.800 0.134 0.000 2.205 104 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.261 104 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.261 104 G C 1.069 176.003 174.900 0.057 0.000 0.980 104 G CA 1.363 46.513 45.100 0.084 0.000 0.632 104 G HN 0.561 nan 8.290 nan 0.000 0.533 105 T N -2.150 112.413 114.554 0.015 0.000 3.085 105 T HA 0.601 4.951 4.350 -0.000 0.000 0.264 105 T C 0.546 175.144 174.700 -0.169 0.000 1.019 105 T CA -0.341 61.702 62.100 -0.095 0.000 0.910 105 T CB 0.034 68.802 68.868 -0.167 0.000 1.059 105 T HN 0.210 nan 8.240 nan 0.000 0.542 106 F N 2.381 122.334 119.950 0.006 0.000 2.412 106 F HA 0.392 4.919 4.527 -0.000 0.000 0.348 106 F C 1.318 177.115 175.800 -0.005 0.000 1.102 106 F CA -0.775 57.226 58.000 0.001 0.000 1.196 106 F CB 0.968 39.969 39.000 0.002 0.000 1.144 106 F HN 0.042 nan 8.300 nan 0.000 0.541 107 D N 1.112 121.609 120.400 0.162 0.000 2.213 107 D HA -0.030 4.610 4.640 -0.000 0.000 0.205 107 D C -0.037 176.307 176.300 0.073 0.000 0.961 107 D CA 1.117 55.166 54.000 0.081 0.000 0.853 107 D CB 0.116 40.937 40.800 0.035 0.000 0.967 107 D HN 0.641 nan 8.370 nan 0.000 0.496 108 N N -0.823 117.945 118.700 0.114 0.000 3.046 108 N HA 0.332 5.072 4.740 -0.000 0.000 0.243 108 N C -1.637 173.935 175.510 0.103 0.000 1.452 108 N CA -0.672 52.410 53.050 0.054 0.000 0.882 108 N CB 1.028 39.516 38.487 0.001 0.000 1.425 108 N HN -0.225 nan 8.380 nan 0.000 0.517 109 I N 0.416 121.014 120.570 0.047 0.000 2.474 109 I HA 0.548 4.718 4.170 -0.000 0.000 0.294 109 I C -1.076 175.226 176.117 0.308 0.000 1.005 109 I CA -0.927 60.454 61.300 0.135 0.000 1.113 109 I CB 1.249 39.289 38.000 0.067 0.000 1.289 109 I HN 0.765 nan 8.210 nan 0.000 0.436 110 Y N 5.761 126.143 120.300 0.136 0.000 2.644 110 Y HA 0.896 5.446 4.550 -0.000 0.000 0.338 110 Y C -1.448 174.468 175.900 0.026 0.000 1.119 110 Y CA -1.266 56.910 58.100 0.127 0.000 1.060 110 Y CB 1.748 40.252 38.460 0.072 0.000 1.294 110 Y HN 0.540 nan 8.280 nan 0.000 0.472 111 L N -0.903 120.208 121.223 -0.188 0.000 2.838 111 L HA 0.689 5.029 4.340 -0.000 0.000 0.266 111 L C -2.146 174.494 176.870 -0.383 0.000 1.040 111 L CA -1.130 53.444 54.840 -0.444 0.000 0.906 111 L CB 2.294 44.011 42.059 -0.571 0.000 1.501 111 L HN 0.855 nan 8.230 nan 0.000 0.407 112 H N -0.159 118.832 119.070 -0.132 0.000 2.457 112 H HA 0.804 5.360 4.556 -0.000 0.000 0.335 112 H C -0.955 174.318 175.328 -0.092 0.000 1.115 112 H CA -0.549 55.384 56.048 -0.193 0.000 1.219 112 H CB 2.220 31.650 29.762 -0.554 0.000 1.471 112 H HN 0.491 nan 8.280 nan 0.000 0.491 113 V N 3.099 123.058 119.914 0.074 0.000 2.525 113 V HA 0.134 4.254 4.120 -0.000 0.000 0.299 113 V C -0.085 176.116 176.094 0.179 0.000 1.034 113 V CA -1.013 61.377 62.300 0.150 0.000 0.863 113 V CB 1.640 33.546 31.823 0.139 0.000 0.999 113 V HN 0.767 nan 8.190 nan 0.000 0.423 114 Q N 2.835 122.795 119.800 0.267 0.000 2.304 114 Q HA 0.056 4.396 4.340 -0.000 0.000 0.301 114 Q C 1.343 177.382 176.000 0.064 0.000 1.063 114 Q CA 0.246 56.193 55.803 0.241 0.000 0.947 114 Q CB 0.763 29.559 28.738 0.096 0.000 1.201 114 Q HN 0.856 nan 8.270 nan 0.000 0.389 115 I N 0.425 120.965 120.570 -0.050 0.000 2.567 115 I HA -0.182 3.988 4.170 -0.000 0.000 0.257 115 I C 1.516 177.632 176.117 -0.002 0.000 1.184 115 I CA 1.428 62.612 61.300 -0.193 0.000 1.451 115 I CB -0.262 37.544 38.000 -0.325 0.000 1.089 115 I HN 0.521 nan 8.210 nan 0.000 0.441 116 S N 0.353 116.064 115.700 0.018 0.000 2.561 116 S HA -0.018 4.452 4.470 -0.000 0.000 0.225 116 S C 1.147 175.776 174.600 0.048 0.000 0.977 116 S CA 0.108 58.327 58.200 0.031 0.000 0.926 116 S CB -0.748 62.457 63.200 0.009 0.000 0.769 116 S HN 0.531 nan 8.310 nan 0.000 0.533 117 N N 2.489 121.231 118.700 0.071 0.000 2.968 117 N HA 0.151 4.891 4.740 -0.000 0.000 0.271 117 N C 0.610 176.183 175.510 0.105 0.000 1.174 117 N CA -0.027 53.071 53.050 0.080 0.000 1.096 117 N CB 0.061 38.608 38.487 0.099 0.000 1.403 117 N HN 0.491 nan 8.380 nan 0.000 0.522 118 E N 0.079 120.329 120.200 0.083 0.000 2.110 118 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 118 E C 1.223 177.881 176.600 0.096 0.000 0.988 118 E CA 0.980 57.434 56.400 0.091 0.000 0.804 118 E CB 0.201 29.941 29.700 0.065 0.000 0.745 118 E HN 0.457 nan 8.360 nan 0.000 0.458 119 S N 0.622 116.365 115.700 0.073 0.000 2.359 119 S HA -0.181 4.289 4.470 -0.000 0.000 0.224 119 S C 2.086 176.757 174.600 0.118 0.000 1.035 119 S CA 1.173 59.413 58.200 0.067 0.000 1.018 119 S CB -0.130 63.077 63.200 0.011 0.000 0.876 119 S HN 0.397 nan 8.310 nan 0.000 0.448 120 A N 0.865 123.771 122.820 0.143 0.000 1.970 120 A HA 0.103 4.423 4.320 -0.000 0.000 0.216 120 A C 2.027 179.827 177.584 0.361 0.000 1.170 120 A CA 0.751 52.938 52.037 0.249 0.000 0.645 120 A CB -0.541 18.619 19.000 0.267 0.000 0.816 120 A HN 0.474 nan 8.150 nan 0.000 0.447 121 I N 0.072 120.799 120.570 0.262 0.000 2.179 121 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 121 I C 1.846 178.091 176.117 0.214 0.000 1.088 121 I CA 1.448 62.893 61.300 0.242 0.000 1.357 121 I CB -0.443 37.672 38.000 0.191 0.000 1.051 121 I HN 0.220 nan 8.210 nan 0.000 0.409 122 D N 0.652 121.158 120.400 0.176 0.000 2.123 122 D HA -0.231 4.409 4.640 -0.000 0.000 0.196 122 D C 1.909 178.314 176.300 0.175 0.000 0.992 122 D CA 1.376 55.464 54.000 0.145 0.000 0.833 122 D CB -0.414 40.458 40.800 0.120 0.000 0.954 122 D HN 0.262 nan 8.370 nan 0.000 0.455 123 F N 0.576 120.546 119.950 0.034 0.000 2.075 123 F HA -0.250 4.277 4.527 -0.000 0.000 0.297 123 F C 2.155 177.958 175.800 0.006 0.000 1.113 123 F CA 1.386 59.367 58.000 -0.033 0.000 1.218 123 F CB -0.653 38.209 39.000 -0.231 0.000 0.984 123 F HN -0.081 nan 8.300 nan 0.000 0.472 124 Y N 0.509 120.822 120.300 0.021 0.000 2.242 124 Y HA -0.084 4.466 4.550 -0.000 0.000 0.291 124 Y C 2.631 178.594 175.900 0.104 0.000 1.137 124 Y CA 1.606 59.599 58.100 -0.178 0.000 1.181 124 Y CB -0.669 37.608 38.460 -0.306 0.000 0.989 124 Y HN -0.026 nan 8.280 nan 0.000 0.527 125 R N 0.217 120.864 120.500 0.246 0.000 2.120 125 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 125 R C 2.266 178.638 176.300 0.120 0.000 1.123 125 R CA 1.246 57.460 56.100 0.191 0.000 0.975 125 R CB -0.228 30.148 30.300 0.128 0.000 0.866 125 R HN 0.272 nan 8.270 nan 0.000 0.446 126 K N 0.360 120.792 120.400 0.054 0.000 2.147 126 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 126 K C 0.947 177.433 176.600 -0.190 0.000 1.049 126 K CA 1.261 57.493 56.287 -0.091 0.000 0.936 126 K CB 0.055 32.452 32.500 -0.172 0.000 0.722 126 K HN 0.106 nan 8.250 nan 0.000 0.446 127 F N -0.080 119.835 119.950 -0.057 0.000 2.732 127 F HA 0.200 4.727 4.527 -0.000 0.000 0.303 127 F C 1.267 177.137 175.800 0.117 0.000 1.110 127 F CA 0.539 58.553 58.000 0.024 0.000 1.355 127 F CB 0.920 39.934 39.000 0.025 0.000 1.081 127 F HN 0.278 nan 8.300 nan 0.000 0.565 128 G N -0.137 108.801 108.800 0.230 0.000 2.141 128 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.231 128 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.231 128 G C 0.137 175.080 174.900 0.072 0.000 0.984 128 G CA -0.700 44.461 45.100 0.101 0.000 0.660 128 G HN 0.213 nan 8.290 nan 0.000 0.525 129 F N 1.385 121.395 119.950 0.100 0.000 2.471 129 F HA 0.490 5.017 4.527 -0.000 0.000 0.353 129 F C 1.103 176.933 175.800 0.050 0.000 1.113 129 F CA 0.107 58.158 58.000 0.085 0.000 1.262 129 F CB 0.690 39.770 39.000 0.134 0.000 1.146 129 F HN 0.091 nan 8.300 nan 0.000 0.578 130 E N 3.114 123.401 120.200 0.146 0.000 2.212 130 E HA 0.392 4.742 4.350 -0.000 0.000 0.268 130 E C -0.832 175.806 176.600 0.064 0.000 0.902 130 E CA -0.919 55.527 56.400 0.076 0.000 0.779 130 E CB 2.319 32.032 29.700 0.021 0.000 1.172 130 E HN 0.425 nan 8.360 nan 0.000 0.409 131 I N 4.026 124.601 120.570 0.009 0.000 2.494 131 I HA 0.002 4.172 4.170 -0.000 0.000 0.289 131 I C 1.271 177.374 176.117 -0.022 0.000 1.106 131 I CA 0.483 61.757 61.300 -0.043 0.000 1.369 131 I CB 0.057 37.936 38.000 -0.203 0.000 1.410 131 I HN 0.574 nan 8.210 nan 0.000 0.523 132 I N 3.034 123.606 120.570 0.003 0.000 4.070 132 I HA 0.351 4.521 4.170 -0.000 0.000 0.328 132 I C 0.422 176.546 176.117 0.012 0.000 1.298 132 I CA 0.044 61.345 61.300 0.001 0.000 1.173 132 I CB 0.188 38.183 38.000 -0.008 0.000 1.051 132 I HN 0.666 nan 8.210 nan 0.000 0.409 133 E N 0.265 120.486 120.200 0.035 0.000 2.409 133 E HA 0.421 4.771 4.350 -0.000 0.000 0.280 133 E C -1.342 175.332 176.600 0.124 0.000 1.079 133 E CA -0.907 55.530 56.400 0.061 0.000 0.840 133 E CB 1.337 31.065 29.700 0.046 0.000 1.309 133 E HN -0.055 nan 8.360 nan 0.000 0.447 134 T N 1.358 115.995 114.554 0.139 0.000 2.815 134 T HA 0.367 4.717 4.350 -0.000 0.000 0.289 134 T C -0.895 173.864 174.700 0.098 0.000 1.000 134 T CA -0.711 61.493 62.100 0.173 0.000 0.958 134 T CB 1.080 70.079 68.868 0.220 0.000 0.944 134 T HN 0.413 nan 8.240 nan 0.000 0.442 135 K N 3.461 123.909 120.400 0.080 0.000 2.248 135 K HA 0.284 4.604 4.320 -0.000 0.000 0.281 135 K C -0.178 176.466 176.600 0.073 0.000 1.054 135 K CA -0.325 56.009 56.287 0.079 0.000 0.903 135 K CB 0.392 32.947 32.500 0.092 0.000 1.077 135 K HN 0.342 nan 8.250 nan 0.000 0.474 136 K N 3.828 124.269 120.400 0.067 0.000 2.298 136 K HA 0.118 4.438 4.320 -0.000 0.000 0.280 136 K C -0.354 176.284 176.600 0.064 0.000 1.032 136 K CA -0.243 56.080 56.287 0.060 0.000 0.958 136 K CB 0.455 32.983 32.500 0.047 0.000 0.978 136 K HN 0.745 nan 8.250 nan 0.000 0.472 137 N N 2.022 120.763 118.700 0.069 0.000 2.738 137 N HA -0.251 4.489 4.740 -0.000 0.000 0.249 137 N C 0.164 175.690 175.510 0.027 0.000 1.047 137 N CA 0.645 53.727 53.050 0.054 0.000 0.707 137 N CB -1.177 37.326 38.487 0.026 0.000 0.937 137 N HN 0.655 nan 8.380 nan 0.000 0.545 138 Y N 0.222 120.447 120.300 -0.125 0.000 2.200 138 Y HA -0.065 4.485 4.550 -0.000 0.000 0.290 138 Y C 0.478 176.144 175.900 -0.389 0.000 1.137 138 Y CA 1.441 59.353 58.100 -0.313 0.000 1.163 138 Y CB 0.126 38.306 38.460 -0.467 0.000 0.988 138 Y HN 0.204 nan 8.280 nan 0.000 0.518 139 Y N 1.103 121.376 120.300 -0.045 0.000 2.310 139 Y HA 0.280 4.830 4.550 -0.000 0.000 0.326 139 Y C 1.250 177.087 175.900 -0.106 0.000 1.151 139 Y CA -0.620 57.405 58.100 -0.125 0.000 1.195 139 Y CB 1.259 39.712 38.460 -0.012 0.000 1.210 139 Y HN -0.139 nan 8.280 nan 0.000 0.483 140 K N 1.176 121.591 120.400 0.025 0.000 2.335 140 K HA 0.158 4.478 4.320 -0.000 0.000 0.195 140 K C 1.455 178.058 176.600 0.005 0.000 1.058 140 K CA 0.445 56.725 56.287 -0.012 0.000 0.988 140 K CB 0.406 32.870 32.500 -0.060 0.000 0.880 140 K HN 0.644 nan 8.250 nan 0.000 0.513 141 R N 0.640 121.148 120.500 0.013 0.000 2.121 141 R HA 0.221 4.561 4.340 -0.000 0.000 0.206 141 R C 1.275 177.569 176.300 -0.010 0.000 1.094 141 R CA 0.133 56.228 56.100 -0.008 0.000 1.055 141 R CB 0.151 30.434 30.300 -0.028 0.000 0.964 141 R HN 0.125 nan 8.270 nan 0.000 0.473 142 I N -0.389 120.172 120.570 -0.015 0.000 2.677 142 I HA 0.355 4.525 4.170 -0.000 0.000 0.305 142 I C -0.755 175.342 176.117 -0.033 0.000 0.988 142 I CA -0.562 60.699 61.300 -0.065 0.000 1.260 142 I CB 1.430 39.322 38.000 -0.179 0.000 1.410 142 I HN -0.069 nan 8.210 nan 0.000 0.523 143 E N 4.076 124.248 120.200 -0.046 0.000 2.212 143 E HA 0.466 4.816 4.350 -0.000 0.000 0.268 143 E C -2.427 174.152 176.600 -0.035 0.000 0.902 143 E CA -2.015 54.375 56.400 -0.017 0.000 0.779 143 E CB 1.746 31.440 29.700 -0.009 0.000 1.172 143 E HN 0.559 nan 8.360 nan 0.000 0.409 144 P HA 0.041 nan 4.420 nan 0.000 0.271 144 P C -0.256 177.101 177.300 0.095 0.000 1.216 144 P CA -0.005 63.114 63.100 0.032 0.000 0.776 144 P CB 1.191 32.908 31.700 0.028 0.000 0.881 145 A N 2.262 125.157 122.820 0.124 0.000 2.167 145 A HA -0.011 4.309 4.320 -0.000 0.000 0.214 145 A C 0.589 178.341 177.584 0.280 0.000 1.151 145 A CA 0.656 52.824 52.037 0.218 0.000 0.735 145 A CB -0.464 18.611 19.000 0.125 0.000 0.802 145 A HN 0.502 nan 8.150 nan 0.000 0.467 146 D N -0.041 120.468 120.400 0.181 0.000 2.304 146 D HA 0.565 5.205 4.640 -0.000 0.000 0.247 146 D C -0.162 176.210 176.300 0.121 0.000 1.089 146 D CA 0.519 54.591 54.000 0.120 0.000 0.910 146 D CB 1.431 42.253 40.800 0.037 0.000 1.199 146 D HN 0.249 nan 8.370 nan 0.000 0.426 147 A N 1.665 124.499 122.820 0.023 0.000 2.393 147 A HA 0.445 4.765 4.320 -0.000 0.000 0.306 147 A C -0.901 176.639 177.584 -0.073 0.000 1.050 147 A CA -0.699 51.307 52.037 -0.051 0.000 0.724 147 A CB 0.638 19.480 19.000 -0.263 0.000 1.248 147 A HN 0.638 nan 8.150 nan 0.000 0.424 148 H N 0.197 119.291 119.070 0.041 0.000 2.629 148 H HA 0.370 4.926 4.556 -0.000 0.000 0.357 148 H C -0.198 175.107 175.328 -0.039 0.000 1.121 148 H CA -0.199 55.860 56.048 0.018 0.000 1.406 148 H CB 1.162 30.945 29.762 0.035 0.000 1.456 148 H HN 0.362 nan 8.280 nan 0.000 0.579 149 V N 4.974 124.941 119.914 0.089 0.000 2.406 149 V HA 0.099 4.219 4.120 -0.000 0.000 0.272 149 V C -0.085 176.020 176.094 0.019 0.000 1.043 149 V CA -0.362 61.908 62.300 -0.050 0.000 0.915 149 V CB 0.610 32.407 31.823 -0.043 0.000 0.988 149 V HN 0.440 nan 8.190 nan 0.000 0.466 150 L N 5.331 126.557 121.223 0.005 0.000 2.296 150 L HA 0.583 4.923 4.340 -0.000 0.000 0.286 150 L C -0.100 176.918 176.870 0.246 0.000 1.023 150 L CA 0.279 55.179 54.840 0.099 0.000 0.812 150 L CB 1.478 43.531 42.059 -0.010 0.000 1.223 150 L HN 0.684 nan 8.230 nan 0.000 0.421 151 Q N 3.674 123.611 119.800 0.228 0.000 2.347 151 Q HA 0.419 4.759 4.340 -0.000 0.000 0.271 151 Q C -1.333 174.586 176.000 -0.135 0.000 1.064 151 Q CA -0.899 54.982 55.803 0.131 0.000 0.800 151 Q CB 2.126 30.889 28.738 0.042 0.000 1.304 151 Q HN 0.425 nan 8.270 nan 0.000 0.438 152 K N 3.578 123.681 120.400 -0.495 0.000 2.307 152 K HA 0.335 4.655 4.320 -0.000 0.000 0.263 152 K C -0.866 175.558 176.600 -0.294 0.000 0.973 152 K CA -0.479 55.432 56.287 -0.627 0.000 0.846 152 K CB 0.989 32.723 32.500 -1.276 0.000 1.100 152 K HN 0.670 nan 8.250 nan 0.000 0.438 153 N N 4.243 122.836 118.700 -0.178 0.000 2.530 153 N HA 0.113 4.853 4.740 -0.000 0.000 0.273 153 N C 0.451 175.911 175.510 -0.084 0.000 1.173 153 N CA 0.065 53.055 53.050 -0.099 0.000 0.967 153 N CB 0.910 39.357 38.487 -0.067 0.000 1.109 153 N HN 0.545 nan 8.380 nan 0.000 0.453 154 L N 1.252 122.451 121.223 -0.039 0.000 2.701 154 L HA 0.252 4.592 4.340 -0.000 0.000 0.238 154 L C 0.671 177.542 176.870 0.002 0.000 1.106 154 L CA 0.413 55.244 54.840 -0.015 0.000 0.898 154 L CB 0.238 42.310 42.059 0.021 0.000 1.188 154 L HN 0.348 nan 8.230 nan 0.000 0.508 155 K N 0.000 120.400 120.400 -0.000 0.000 2.780 155 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 155 K CA 0.000 56.288 56.287 0.002 0.000 0.838 155 K CB 0.000 32.506 32.500 0.009 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543