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 3q7h_1_H DATA FIRST_RESID 5 DATA SEQUENCE VPXVVEQTSR GERAYDIYSR LLKDRVIFLV GQVEDHXANL AIAQXLFLES DATA SEQUENCE ENPNKDINLY INSPGGAVTS AXAIYDTXQF VKPDVRTLCI GQAASAGALL DATA SEQUENCE LAGGAKGKRH CLPHSSVXIH QVLGGYQGQG TDIQIHAKQT QRVSDQLNQI DATA SEQUENCE LAKHTGKDIE RVEKDTNRDY FLTPEEAVEY GLIDSIFKER P 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.079 176.094 -0.024 0.000 1.182 5 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 5 V CB 0.000 31.845 31.823 0.037 0.000 1.184 9 V N 3.937 123.888 119.914 0.061 0.000 2.370 9 V HA 0.524 4.647 4.120 0.005 0.000 0.279 9 V C 0.025 176.162 176.094 0.071 0.000 1.029 9 V CA -0.545 61.807 62.300 0.087 0.000 0.870 9 V CB 1.577 33.431 31.823 0.050 0.000 0.984 9 V HN 0.825 nan 8.190 nan 0.000 0.451 10 E N 3.649 123.926 120.200 0.128 0.000 2.204 10 E HA 0.424 4.776 4.350 0.005 0.000 0.276 10 E C -0.778 175.870 176.600 0.081 0.000 0.974 10 E CA -0.599 55.846 56.400 0.075 0.000 0.815 10 E CB 2.189 31.933 29.700 0.074 0.000 1.119 10 E HN 0.570 nan 8.360 nan 0.000 0.393 11 Q N 1.248 121.075 119.800 0.045 0.000 2.256 11 Q HA 0.394 4.737 4.340 0.005 0.000 0.257 11 Q C -0.205 175.818 176.000 0.039 0.000 0.936 11 Q CA -0.299 55.527 55.803 0.039 0.000 0.903 11 Q CB 2.016 30.768 28.738 0.023 0.000 1.263 11 Q HN 0.666 nan 8.270 nan 0.000 0.440 12 T N -2.482 112.095 114.554 0.039 0.000 2.742 12 T HA 0.331 4.684 4.350 0.005 0.000 0.282 12 T C 0.955 175.670 174.700 0.025 0.000 1.025 12 T CA -0.606 61.516 62.100 0.035 0.000 1.020 12 T CB 0.804 69.700 68.868 0.046 0.000 1.317 12 T HN 0.364 nan 8.240 nan 0.000 0.538 13 S N 0.292 116.006 115.700 0.023 0.000 2.382 13 S HA -0.087 4.386 4.470 0.005 0.000 0.228 13 S C 2.118 176.728 174.600 0.016 0.000 1.027 13 S CA 0.526 58.736 58.200 0.017 0.000 0.991 13 S CB -0.338 62.872 63.200 0.016 0.000 0.823 13 S HN 0.489 nan 8.310 nan 0.000 0.469 14 R N 1.233 121.745 120.500 0.019 0.000 2.092 14 R HA 0.167 4.510 4.340 0.005 0.000 0.231 14 R C 1.525 177.834 176.300 0.014 0.000 1.119 14 R CA 1.101 57.210 56.100 0.016 0.000 0.970 14 R CB -1.022 29.288 30.300 0.017 0.000 0.864 14 R HN 0.536 nan 8.270 nan 0.000 0.440 15 G N -1.387 107.424 108.800 0.018 0.000 2.366 15 G HA2 0.135 4.098 3.960 0.005 0.000 0.190 15 G HA3 0.135 4.098 3.960 0.005 0.000 0.190 15 G C -1.583 173.331 174.900 0.023 0.000 1.299 15 G CA -0.169 44.941 45.100 0.016 0.000 1.056 15 G HN 0.282 nan 8.290 nan 0.000 0.468 16 E N -0.485 119.727 120.200 0.021 0.000 2.134 16 E HA 0.854 5.207 4.350 0.005 0.000 0.278 16 E C 0.088 176.706 176.600 0.029 0.000 0.959 16 E CA 0.542 56.960 56.400 0.030 0.000 0.783 16 E CB 0.866 30.580 29.700 0.023 0.000 1.095 16 E HN 1.745 nan 8.360 nan 0.000 0.399 17 R N 0.392 120.925 120.500 0.054 0.000 2.604 17 R HA 0.921 5.264 4.340 0.005 0.000 0.287 17 R C 0.061 176.401 176.300 0.067 0.000 0.970 17 R CA -0.138 55.981 56.100 0.032 0.000 0.946 17 R CB 1.329 31.654 30.300 0.041 0.000 1.127 17 R HN 1.614 nan 8.270 nan 0.000 0.473 18 A N 1.296 124.099 122.820 -0.029 0.000 2.330 18 A HA 0.825 5.148 4.320 0.005 0.000 0.327 18 A C -1.257 176.272 177.584 -0.092 0.000 1.155 18 A CA -0.559 51.490 52.037 0.021 0.000 0.803 18 A CB 0.759 19.755 19.000 -0.006 0.000 1.208 18 A HN 0.770 nan 8.150 nan 0.000 0.477 19 Y N 1.034 121.322 120.300 -0.019 0.000 2.524 19 Y HA 0.373 4.927 4.550 0.005 0.000 0.344 19 Y C 0.394 176.276 175.900 -0.030 0.000 1.012 19 Y CA -0.843 57.244 58.100 -0.023 0.000 1.068 19 Y CB 1.782 40.229 38.460 -0.022 0.000 1.249 19 Y HN 0.823 nan 8.280 nan 0.000 0.468 20 D N 1.123 121.595 120.400 0.119 0.000 2.354 20 D HA 0.018 4.661 4.640 0.005 0.000 0.247 20 D C 0.939 177.259 176.300 0.033 0.000 1.138 20 D CA -0.286 53.749 54.000 0.058 0.000 0.958 20 D CB 1.615 42.448 40.800 0.055 0.000 1.144 20 D HN 0.568 nan 8.370 nan 0.000 0.458 21 I N 0.675 121.185 120.570 -0.100 0.000 2.208 21 I HA -0.290 3.883 4.170 0.005 0.000 0.245 21 I C 1.748 177.714 176.117 -0.252 0.000 1.097 21 I CA 1.408 62.565 61.300 -0.238 0.000 1.363 21 I CB -0.486 37.258 38.000 -0.428 0.000 1.051 21 I HN 0.405 nan 8.210 nan 0.000 0.413 22 Y N -0.723 119.525 120.300 -0.087 0.000 2.293 22 Y HA -0.128 4.425 4.550 0.005 0.000 0.291 22 Y C 2.924 178.824 175.900 0.000 0.000 1.137 22 Y CA 1.500 59.547 58.100 -0.088 0.000 1.202 22 Y CB -1.059 37.345 38.460 -0.093 0.000 0.990 22 Y HN 0.136 nan 8.280 nan 0.000 0.537 23 S N -0.417 115.388 115.700 0.175 0.000 2.406 23 S HA -0.157 4.316 4.470 0.005 0.000 0.228 23 S C 2.207 176.936 174.600 0.215 0.000 1.020 23 S CA 1.073 59.386 58.200 0.188 0.000 0.965 23 S CB -0.116 63.199 63.200 0.191 0.000 0.798 23 S HN 0.351 nan 8.310 nan 0.000 0.488 24 R N 1.443 122.006 120.500 0.104 0.000 2.073 24 R HA 0.191 4.534 4.340 0.005 0.000 0.229 24 R C 1.973 178.235 176.300 -0.064 0.000 1.120 24 R CA 1.414 57.449 56.100 -0.110 0.000 0.967 24 R CB -0.961 29.240 30.300 -0.165 0.000 0.862 24 R HN 0.426 nan 8.270 nan 0.000 0.436 25 L N 0.320 121.537 121.223 -0.010 0.000 2.191 25 L HA -0.098 4.244 4.340 0.005 0.000 0.212 25 L C 2.036 178.947 176.870 0.068 0.000 1.103 25 L CA 0.426 55.283 54.840 0.028 0.000 0.769 25 L CB -0.466 41.637 42.059 0.073 0.000 0.908 25 L HN 0.211 nan 8.230 nan 0.000 0.438 26 L N 0.258 121.546 121.223 0.108 0.000 2.131 26 L HA -0.205 4.137 4.340 0.005 0.000 0.210 26 L C 2.429 179.388 176.870 0.149 0.000 1.092 26 L CA 1.703 56.631 54.840 0.146 0.000 0.759 26 L CB -0.543 41.617 42.059 0.167 0.000 0.903 26 L HN 0.104 nan 8.230 nan 0.000 0.435 27 K N -0.772 119.690 120.400 0.104 0.000 2.360 27 K HA -0.148 4.175 4.320 0.005 0.000 0.201 27 K C 0.375 176.998 176.600 0.038 0.000 1.046 27 K CA 1.253 57.583 56.287 0.073 0.000 0.940 27 K CB 0.037 32.518 32.500 -0.032 0.000 0.748 27 K HN 0.364 nan 8.250 nan 0.000 0.465 28 D N 0.244 120.660 120.400 0.027 0.000 2.388 28 D HA 0.071 4.713 4.640 0.005 0.000 0.221 28 D C -0.515 175.797 176.300 0.019 0.000 1.133 28 D CA 0.020 54.028 54.000 0.013 0.000 0.831 28 D CB 0.384 41.184 40.800 -0.001 0.000 0.962 28 D HN 0.087 nan 8.370 nan 0.000 0.502 29 R N -0.561 119.965 120.500 0.043 0.000 3.422 29 R HA -0.130 4.213 4.340 0.005 0.000 0.267 29 R C -0.664 175.643 176.300 0.010 0.000 1.074 29 R CA 0.169 56.294 56.100 0.042 0.000 0.718 29 R CB -2.353 27.962 30.300 0.025 0.000 1.157 29 R HN 0.027 nan 8.270 nan 0.000 0.440 30 V N 1.972 121.884 119.914 -0.003 0.000 2.398 30 V HA 0.479 4.601 4.120 0.005 0.000 0.286 30 V C 0.629 176.739 176.094 0.027 0.000 1.026 30 V CA -0.484 61.759 62.300 -0.095 0.000 0.868 30 V CB 1.856 33.562 31.823 -0.194 0.000 0.982 30 V HN 0.172 nan 8.190 nan 0.000 0.443 31 I N 4.702 125.265 120.570 -0.012 0.000 2.404 31 I HA 0.459 4.632 4.170 0.005 0.000 0.293 31 I C -0.792 175.363 176.117 0.064 0.000 0.992 31 I CA -0.354 61.000 61.300 0.089 0.000 1.149 31 I CB 1.855 39.894 38.000 0.064 0.000 1.315 31 I HN 0.416 nan 8.210 nan 0.000 0.446 32 F N 6.098 126.048 119.950 -0.000 0.000 2.410 32 F HA 0.394 4.923 4.527 0.004 0.000 0.349 32 F C -0.126 175.663 175.800 -0.017 0.000 1.117 32 F CA -0.560 57.455 58.000 0.025 0.000 1.104 32 F CB 1.413 40.427 39.000 0.023 0.000 1.122 32 F HN 0.262 nan 8.300 nan 0.000 0.483 33 L N 7.042 128.326 121.223 0.101 0.000 2.337 33 L HA 0.610 4.953 4.340 0.005 0.000 0.269 33 L C -0.915 176.009 176.870 0.090 0.000 1.018 33 L CA -0.435 54.447 54.840 0.071 0.000 0.876 33 L CB 0.685 42.769 42.059 0.042 0.000 1.236 33 L HN 0.390 nan 8.230 nan 0.000 0.436 34 V N 1.911 121.883 119.914 0.098 0.000 2.962 34 V HA 1.095 5.218 4.120 0.005 0.000 0.313 34 V C 0.256 176.394 176.094 0.074 0.000 1.099 34 V CA 0.062 62.429 62.300 0.112 0.000 0.971 34 V CB 1.092 33.027 31.823 0.186 0.000 1.028 34 V HN 1.075 nan 8.190 nan 0.000 0.430 35 G N 1.683 110.526 108.800 0.073 0.000 2.660 35 G HA2 -0.077 3.886 3.960 0.005 0.000 0.215 35 G HA3 -0.077 3.886 3.960 0.005 0.000 0.215 35 G C -0.632 174.298 174.900 0.050 0.000 1.345 35 G CA -0.166 44.969 45.100 0.058 0.000 0.877 35 G HN 1.145 nan 8.290 nan 0.000 0.549 36 Q N -0.524 119.303 119.800 0.045 0.000 2.337 36 Q HA 0.365 4.708 4.340 0.005 0.000 0.270 36 Q C 0.614 176.639 176.000 0.042 0.000 1.002 36 Q CA -0.173 55.656 55.803 0.042 0.000 0.888 36 Q CB 1.428 30.190 28.738 0.040 0.000 1.222 36 Q HN 0.633 nan 8.270 nan 0.000 0.400 37 V N 4.208 124.144 119.914 0.037 0.000 2.405 37 V HA 0.028 4.150 4.120 0.005 0.000 0.264 37 V C 0.169 176.286 176.094 0.039 0.000 1.048 37 V CA 0.129 62.450 62.300 0.035 0.000 0.966 37 V CB 0.089 31.927 31.823 0.026 0.000 1.015 37 V HN 0.755 nan 8.190 nan 0.000 0.477 38 E N 2.340 122.568 120.200 0.046 0.000 2.456 38 E HA 0.448 4.801 4.350 0.005 0.000 0.276 38 E C 0.037 176.672 176.600 0.059 0.000 0.981 38 E CA -0.824 55.606 56.400 0.051 0.000 0.814 38 E CB 0.559 30.291 29.700 0.054 0.000 1.382 38 E HN 0.112 nan 8.360 nan 0.000 0.459 39 D N -0.499 119.939 120.400 0.062 0.000 2.123 39 D HA -0.120 4.523 4.640 0.005 0.000 0.196 39 D C 0.465 176.803 176.300 0.063 0.000 0.992 39 D CA 1.632 55.665 54.000 0.056 0.000 0.833 39 D CB -0.455 40.378 40.800 0.054 0.000 0.954 39 D HN 0.570 nan 8.370 nan 0.000 0.455 43 N N 0.858 119.522 118.700 -0.060 0.000 2.244 43 N HA -0.025 4.718 4.740 0.005 0.000 0.183 43 N C 1.698 177.155 175.510 -0.088 0.000 1.016 43 N CA 1.402 54.410 53.050 -0.071 0.000 0.866 43 N CB -0.319 38.118 38.487 -0.082 0.000 0.980 43 N HN 0.568 nan 8.380 nan 0.000 0.430 44 L N 0.832 121.972 121.223 -0.139 0.000 2.017 44 L HA -0.141 4.202 4.340 0.005 0.000 0.208 44 L C 2.463 179.303 176.870 -0.049 0.000 1.073 44 L CA 1.187 55.957 54.840 -0.117 0.000 0.745 44 L CB -0.466 41.502 42.059 -0.152 0.000 0.894 44 L HN 0.120 nan 8.230 nan 0.000 0.432 45 A N 0.184 122.985 122.820 -0.032 0.000 1.873 45 A HA -0.181 4.142 4.320 0.005 0.000 0.215 45 A C 2.188 179.785 177.584 0.021 0.000 1.186 45 A CA 1.431 53.470 52.037 0.004 0.000 0.616 45 A CB -0.649 18.357 19.000 0.011 0.000 0.823 45 A HN 0.339 nan 8.150 nan 0.000 0.442 46 I N -0.193 120.385 120.570 0.013 0.000 2.208 46 I HA -0.324 3.848 4.170 0.005 0.000 0.245 46 I C 2.968 179.112 176.117 0.045 0.000 1.097 46 I CA 1.186 62.503 61.300 0.028 0.000 1.363 46 I CB -0.330 37.677 38.000 0.012 0.000 1.051 46 I HN 0.380 nan 8.210 nan 0.000 0.413 47 A N -0.156 122.681 122.820 0.028 0.000 1.933 47 A HA -0.155 4.168 4.320 0.005 0.000 0.218 47 A C 1.555 179.195 177.584 0.094 0.000 1.175 47 A CA 0.893 52.958 52.037 0.048 0.000 0.628 47 A CB -0.519 18.486 19.000 0.009 0.000 0.814 47 A HN 0.425 nan 8.150 nan 0.000 0.444 51 F N 1.895 121.864 119.950 0.031 0.000 2.146 51 F HA -0.044 4.486 4.527 0.004 0.000 0.298 51 F C 1.988 177.803 175.800 0.025 0.000 1.096 51 F CA 1.740 59.756 58.000 0.027 0.000 1.275 51 F CB 0.018 39.034 39.000 0.028 0.000 1.008 51 F HN -0.080 nan 8.300 nan 0.000 0.480 52 L N 0.349 121.518 121.223 -0.090 0.000 2.046 52 L HA -0.204 4.139 4.340 0.005 0.000 0.208 52 L C 2.593 179.348 176.870 -0.191 0.000 1.077 52 L CA 1.959 56.688 54.840 -0.185 0.000 0.747 52 L CB -0.918 41.149 42.059 0.013 0.000 0.896 52 L HN 0.296 nan 8.230 nan 0.000 0.432 53 E N -0.170 119.967 120.200 -0.105 0.000 2.077 53 E HA -0.265 4.087 4.350 0.005 0.000 0.193 53 E C 2.314 178.836 176.600 -0.129 0.000 0.989 53 E CA 1.512 57.856 56.400 -0.093 0.000 0.800 53 E CB 0.027 29.694 29.700 -0.054 0.000 0.746 53 E HN 0.317 nan 8.360 nan 0.000 0.452 54 S N 0.184 115.789 115.700 -0.157 0.000 2.370 54 S HA -0.188 4.285 4.470 0.005 0.000 0.226 54 S C 1.830 176.295 174.600 -0.225 0.000 1.033 54 S CA 1.417 59.519 58.200 -0.163 0.000 1.011 54 S CB -0.265 62.854 63.200 -0.135 0.000 0.852 54 S HN 0.314 nan 8.310 nan 0.000 0.457 55 E N 0.912 120.885 120.200 -0.379 0.000 2.072 55 E HA -0.003 4.350 4.350 0.005 0.000 0.191 55 E C 0.568 177.065 176.600 -0.172 0.000 0.985 55 E CA 0.705 56.917 56.400 -0.314 0.000 0.801 55 E CB -0.198 29.242 29.700 -0.434 0.000 0.750 55 E HN 0.442 nan 8.360 nan 0.000 0.452 56 N N -0.778 117.832 118.700 -0.150 0.000 2.616 56 N HA 0.080 4.823 4.740 0.005 0.000 0.281 56 N C -2.553 172.906 175.510 -0.085 0.000 1.145 56 N CA -1.291 51.702 53.050 -0.094 0.000 0.919 56 N CB 1.849 40.292 38.487 -0.073 0.000 1.509 56 N HN -0.254 nan 8.380 nan 0.000 0.537 57 P HA 0.131 nan 4.420 nan 0.000 0.249 57 P C 0.077 177.342 177.300 -0.058 0.000 1.229 57 P CA 0.500 63.557 63.100 -0.072 0.000 0.788 57 P CB 0.683 32.339 31.700 -0.073 0.000 1.072 58 N N -0.319 118.352 118.700 -0.048 0.000 2.397 58 N HA 0.067 4.809 4.740 0.005 0.000 0.190 58 N C 0.510 176.005 175.510 -0.025 0.000 1.099 58 N CA 0.141 53.170 53.050 -0.035 0.000 0.876 58 N CB 0.575 39.044 38.487 -0.030 0.000 1.143 58 N HN 0.221 nan 8.380 nan 0.000 0.468 59 K N 1.987 122.371 120.400 -0.026 0.000 2.298 59 K HA 0.111 4.434 4.320 0.005 0.000 0.280 59 K C -0.610 175.985 176.600 -0.007 0.000 1.032 59 K CA -0.481 55.798 56.287 -0.014 0.000 0.958 59 K CB 0.762 33.253 32.500 -0.014 0.000 0.978 59 K HN -0.028 nan 8.250 nan 0.000 0.472 60 D N 1.878 122.283 120.400 0.008 0.000 2.563 60 D HA -0.070 4.573 4.640 0.005 0.000 0.229 60 D C 0.017 176.330 176.300 0.021 0.000 1.159 60 D CA 0.675 54.687 54.000 0.020 0.000 0.869 60 D CB 0.403 41.227 40.800 0.041 0.000 1.203 60 D HN 0.270 nan 8.370 nan 0.000 0.478 61 I N 2.260 122.845 120.570 0.025 0.000 2.412 61 I HA 0.155 4.328 4.170 0.005 0.000 0.296 61 I C 0.209 176.356 176.117 0.050 0.000 0.987 61 I CA -0.646 60.673 61.300 0.030 0.000 1.180 61 I CB 0.980 38.996 38.000 0.026 0.000 1.340 61 I HN 0.072 nan 8.210 nan 0.000 0.455 62 N N 6.808 125.536 118.700 0.047 0.000 2.469 62 N HA 0.326 5.069 4.740 0.005 0.000 0.253 62 N C -1.223 174.320 175.510 0.054 0.000 0.970 62 N CA -0.557 52.545 53.050 0.087 0.000 0.940 62 N CB 2.353 40.891 38.487 0.086 0.000 1.128 62 N HN 0.273 nan 8.380 nan 0.000 0.503 63 L N 4.349 125.652 121.223 0.133 0.000 2.276 63 L HA 0.396 4.739 4.340 0.005 0.000 0.286 63 L C -1.360 175.647 176.870 0.230 0.000 1.024 63 L CA -0.587 54.315 54.840 0.102 0.000 0.826 63 L CB 0.127 42.223 42.059 0.061 0.000 1.211 63 L HN 0.317 nan 8.230 nan 0.000 0.422 64 Y N 5.904 126.067 120.300 -0.229 0.000 2.326 64 Y HA 0.506 5.059 4.550 0.005 0.000 0.337 64 Y C 0.092 175.843 175.900 -0.249 0.000 1.023 64 Y CA -1.196 56.707 58.100 -0.329 0.000 1.143 64 Y CB 1.108 39.119 38.460 -0.749 0.000 1.183 64 Y HN 0.412 nan 8.280 nan 0.000 0.485 65 I N 3.799 124.361 120.570 -0.014 0.000 2.406 65 I HA 0.287 4.460 4.170 0.005 0.000 0.290 65 I C -0.308 175.822 176.117 0.022 0.000 0.999 65 I CA -0.556 60.748 61.300 0.006 0.000 1.124 65 I CB 1.445 39.446 38.000 0.002 0.000 1.289 65 I HN 0.469 nan 8.210 nan 0.000 0.441 66 N N 4.025 122.761 118.700 0.060 0.000 2.707 66 N HA 0.207 4.949 4.740 0.005 0.000 0.249 66 N C -1.547 174.007 175.510 0.074 0.000 1.299 66 N CA -0.122 52.974 53.050 0.076 0.000 0.769 66 N CB 1.241 39.800 38.487 0.120 0.000 1.236 66 N HN 0.464 nan 8.380 nan 0.000 0.524 67 S N 2.427 118.157 115.700 0.050 0.000 2.659 67 S HA 0.548 5.021 4.470 0.005 0.000 0.312 67 S C -2.203 172.419 174.600 0.037 0.000 1.114 67 S CA -1.346 56.880 58.200 0.044 0.000 1.063 67 S CB 1.298 64.516 63.200 0.030 0.000 0.996 67 S HN 0.325 nan 8.310 nan 0.000 0.478 68 P HA 0.327 nan 4.420 nan 0.000 0.255 68 P C 0.573 177.902 177.300 0.049 0.000 1.248 68 P CA 0.261 63.392 63.100 0.053 0.000 0.807 68 P CB 0.140 31.877 31.700 0.062 0.000 1.150 69 G N -1.974 106.849 108.800 0.039 0.000 2.323 69 G HA2 0.488 4.451 3.960 0.005 0.000 0.291 69 G HA3 0.488 4.451 3.960 0.005 0.000 0.291 69 G C -0.923 174.001 174.900 0.040 0.000 1.278 69 G CA 0.114 45.241 45.100 0.045 0.000 0.860 69 G HN 0.315 nan 8.290 nan 0.000 0.504 70 G N -1.917 106.915 108.800 0.052 0.000 2.392 70 G HA2 0.554 4.517 3.960 0.005 0.000 0.677 70 G HA3 0.554 4.517 3.960 0.005 0.000 0.677 70 G C -0.122 174.807 174.900 0.049 0.000 1.334 70 G CA 0.553 45.680 45.100 0.045 0.000 0.961 70 G HN 2.308 nan 8.290 nan 0.000 0.616 71 A N -0.271 122.576 122.820 0.044 0.000 2.366 71 A HA 0.681 5.004 4.320 0.005 0.000 0.272 71 A C 1.613 179.217 177.584 0.033 0.000 1.135 71 A CA 0.458 52.523 52.037 0.047 0.000 0.804 71 A CB 1.149 20.175 19.000 0.043 0.000 1.064 71 A HN 1.788 nan 8.150 nan 0.000 0.499 72 V N 2.716 122.649 119.914 0.031 0.000 2.332 72 V HA -0.267 3.856 4.120 0.005 0.000 0.248 72 V C 2.875 178.974 176.094 0.009 0.000 1.055 72 V CA 2.861 65.165 62.300 0.007 0.000 1.038 72 V CB -1.327 30.497 31.823 0.001 0.000 0.651 72 V HN 1.108 nan 8.190 nan 0.000 0.450 73 T N -2.435 112.131 114.554 0.020 0.000 2.778 73 T HA -0.232 4.121 4.350 0.005 0.000 0.269 73 T C 1.911 176.626 174.700 0.025 0.000 1.050 73 T CA 1.902 64.015 62.100 0.022 0.000 1.137 73 T CB -0.518 68.367 68.868 0.029 0.000 0.860 73 T HN 0.437 nan 8.240 nan 0.000 0.468 74 S N 1.708 117.425 115.700 0.028 0.000 2.387 74 S HA 0.396 4.869 4.470 0.005 0.000 0.226 74 S C 1.612 176.230 174.600 0.031 0.000 1.026 74 S CA 0.374 58.592 58.200 0.030 0.000 0.972 74 S CB -0.570 62.650 63.200 0.032 0.000 0.814 74 S HN 0.905 nan 8.310 nan 0.000 0.477 78 I N -0.354 120.258 120.570 0.069 0.000 2.202 78 I HA -0.208 3.965 4.170 0.005 0.000 0.242 78 I C 2.367 178.533 176.117 0.080 0.000 1.091 78 I CA 2.179 63.516 61.300 0.061 0.000 1.368 78 I CB -0.482 37.551 38.000 0.054 0.000 1.058 78 I HN 0.581 nan 8.210 nan 0.000 0.410 79 Y N 2.308 122.608 120.300 -0.001 0.000 2.081 79 Y HA -0.365 4.187 4.550 0.004 0.000 0.280 79 Y C 2.225 178.142 175.900 0.028 0.000 1.163 79 Y CA 2.098 60.197 58.100 -0.002 0.000 1.135 79 Y CB -0.377 38.076 38.460 -0.011 0.000 0.970 79 Y HN 0.169 nan 8.280 nan 0.000 0.498 80 D N -0.191 120.290 120.400 0.135 0.000 2.149 80 D HA -0.115 4.528 4.640 0.005 0.000 0.198 80 D C 1.083 177.383 176.300 0.000 0.000 0.990 80 D CA 1.490 55.516 54.000 0.043 0.000 0.839 80 D CB -0.666 40.188 40.800 0.089 0.000 0.948 80 D HN 0.319 nan 8.370 nan 0.000 0.460 84 F N 3.579 123.481 119.950 -0.080 0.000 2.149 84 F HA 0.071 4.602 4.527 0.006 0.000 0.294 84 F C 1.188 176.967 175.800 -0.034 0.000 1.095 84 F CA 0.816 58.791 58.000 -0.043 0.000 1.276 84 F CB 0.274 39.256 39.000 -0.030 0.000 1.023 84 F HN -0.139 nan 8.300 nan 0.000 0.480 85 V N 0.436 120.316 119.914 -0.056 0.000 2.843 85 V HA 0.059 4.182 4.120 0.005 0.000 0.305 85 V C 1.434 177.435 176.094 -0.156 0.000 1.065 85 V CA -0.524 61.684 62.300 -0.153 0.000 1.116 85 V CB 0.978 32.792 31.823 -0.016 0.000 0.968 85 V HN 0.431 nan 8.190 nan 0.000 0.487 86 K N 2.754 123.052 120.400 -0.169 0.000 2.057 86 K HA 0.071 4.394 4.320 0.005 0.000 0.206 86 K C -1.275 175.279 176.600 -0.077 0.000 1.050 86 K CA 0.505 56.715 56.287 -0.128 0.000 0.935 86 K CB -1.049 31.376 32.500 -0.125 0.000 0.715 86 K HN 0.721 nan 8.250 nan 0.000 0.439 87 P HA -0.040 nan 4.420 nan 0.000 0.264 87 P C -1.035 176.249 177.300 -0.025 0.000 1.183 87 P CA 0.210 63.288 63.100 -0.037 0.000 0.763 87 P CB 0.371 32.053 31.700 -0.030 0.000 0.807 88 D N 1.349 121.741 120.400 -0.013 0.000 2.472 88 D HA 0.048 4.691 4.640 0.005 0.000 0.237 88 D C -0.210 176.094 176.300 0.007 0.000 1.141 88 D CA 0.445 54.444 54.000 -0.001 0.000 0.875 88 D CB 0.368 41.175 40.800 0.013 0.000 1.192 88 D HN -0.046 nan 8.370 nan 0.000 0.450 89 V N 3.898 123.814 119.914 0.005 0.000 2.311 89 V HA 0.230 4.353 4.120 0.005 0.000 0.275 89 V C 0.613 176.724 176.094 0.028 0.000 1.022 89 V CA -0.787 61.522 62.300 0.015 0.000 0.830 89 V CB 1.077 32.899 31.823 -0.002 0.000 1.012 89 V HN 0.354 nan 8.190 nan 0.000 0.452 90 R N 3.530 124.068 120.500 0.063 0.000 2.389 90 R HA 0.457 4.800 4.340 0.005 0.000 0.295 90 R C 0.047 176.409 176.300 0.103 0.000 1.075 90 R CA -0.092 56.065 56.100 0.095 0.000 1.005 90 R CB 0.909 31.312 30.300 0.171 0.000 0.987 90 R HN 0.826 nan 8.270 nan 0.000 0.452 91 T N 2.496 117.082 114.554 0.054 0.000 2.823 91 T HA 0.507 4.860 4.350 0.005 0.000 0.279 91 T C -0.784 173.947 174.700 0.052 0.000 0.998 91 T CA -0.978 61.148 62.100 0.044 0.000 0.994 91 T CB 1.585 70.444 68.868 -0.015 0.000 0.960 91 T HN 0.376 nan 8.240 nan 0.000 0.448 92 L N 2.903 124.146 121.223 0.034 0.000 2.409 92 L HA 0.651 4.994 4.340 0.005 0.000 0.272 92 L C -0.674 176.138 176.870 -0.096 0.000 0.980 92 L CA -0.955 53.862 54.840 -0.038 0.000 0.826 92 L CB 1.539 43.491 42.059 -0.179 0.000 1.268 92 L HN 1.095 nan 8.230 nan 0.000 0.407 93 C N 6.413 125.673 119.300 -0.066 0.000 2.303 93 C HA 0.443 4.905 4.460 0.005 0.000 0.341 93 C C 1.727 176.681 174.990 -0.060 0.000 1.244 93 C CA -0.562 58.424 59.018 -0.054 0.000 1.765 93 C CB -1.175 26.545 27.740 -0.034 0.000 2.379 93 C HN 0.869 nan 8.230 nan 0.000 0.530 94 I N 3.729 124.262 120.570 -0.061 0.000 3.728 94 I HA 0.415 4.588 4.170 0.005 0.000 0.307 94 I C 1.028 177.161 176.117 0.026 0.000 1.276 94 I CA 1.053 62.332 61.300 -0.034 0.000 1.285 94 I CB -0.035 37.941 38.000 -0.040 0.000 1.038 94 I HN 0.696 nan 8.210 nan 0.000 0.445 95 G N 0.330 109.151 108.800 0.034 0.000 3.121 95 G HA2 0.235 4.198 3.960 0.005 0.000 0.133 95 G HA3 0.235 4.198 3.960 0.005 0.000 0.133 95 G C -0.452 174.478 174.900 0.050 0.000 1.398 95 G CA -0.119 45.014 45.100 0.053 0.000 1.037 95 G HN 0.148 nan 8.290 nan 0.000 0.644 96 Q N 0.385 120.215 119.800 0.050 0.000 2.345 96 Q HA 0.740 5.083 4.340 0.005 0.000 0.268 96 Q C -1.103 174.912 176.000 0.026 0.000 1.054 96 Q CA -0.626 55.206 55.803 0.049 0.000 0.835 96 Q CB 2.095 30.870 28.738 0.062 0.000 1.339 96 Q HN 0.617 nan 8.270 nan 0.000 0.447 97 A N 1.190 124.014 122.820 0.008 0.000 2.745 97 A HA 0.695 5.018 4.320 0.005 0.000 0.301 97 A C -0.394 177.155 177.584 -0.058 0.000 1.188 97 A CA -0.239 51.783 52.037 -0.024 0.000 0.746 97 A CB 0.420 19.399 19.000 -0.036 0.000 1.207 97 A HN 0.693 nan 8.150 nan 0.000 0.432 98 A N 0.890 123.674 122.820 -0.060 0.000 2.260 98 A HA 0.634 4.957 4.320 0.005 0.000 0.278 98 A C 1.787 179.258 177.584 -0.189 0.000 1.269 98 A CA 0.573 52.540 52.037 -0.116 0.000 0.824 98 A CB -0.153 18.812 19.000 -0.060 0.000 1.238 98 A HN 1.226 nan 8.150 nan 0.000 0.507 99 S N -1.341 114.159 115.700 -0.334 0.000 2.359 99 S HA -0.131 4.342 4.470 0.005 0.000 0.224 99 S C 2.073 176.539 174.600 -0.223 0.000 1.035 99 S CA 2.028 59.984 58.200 -0.406 0.000 1.018 99 S CB -0.692 61.972 63.200 -0.894 0.000 0.876 99 S HN 1.082 nan 8.310 nan 0.000 0.448 100 A N 0.850 123.583 122.820 -0.146 0.000 1.877 100 A HA 0.093 4.415 4.320 0.005 0.000 0.216 100 A C 2.379 179.929 177.584 -0.056 0.000 1.186 100 A CA 1.887 53.881 52.037 -0.072 0.000 0.620 100 A CB -1.688 17.295 19.000 -0.027 0.000 0.822 100 A HN 0.620 nan 8.150 nan 0.000 0.443 101 G N -0.532 108.236 108.800 -0.052 0.000 2.440 101 G HA2 -0.036 3.927 3.960 0.005 0.000 0.218 101 G HA3 -0.036 3.927 3.960 0.005 0.000 0.218 101 G C 1.721 176.591 174.900 -0.050 0.000 1.154 101 G CA 1.572 46.651 45.100 -0.036 0.000 0.767 101 G HN 0.838 nan 8.290 nan 0.000 0.552 102 A N 0.394 123.164 122.820 -0.083 0.000 1.930 102 A HA 0.104 4.426 4.320 0.005 0.000 0.217 102 A C 2.335 179.873 177.584 -0.077 0.000 1.175 102 A CA 1.636 53.620 52.037 -0.088 0.000 0.627 102 A CB -0.412 18.513 19.000 -0.125 0.000 0.815 102 A HN 0.492 nan 8.150 nan 0.000 0.443 103 L N 0.018 121.190 121.223 -0.085 0.000 2.013 103 L HA -0.176 4.167 4.340 0.005 0.000 0.212 103 L C 2.234 179.085 176.870 -0.033 0.000 1.073 103 L CA 1.973 56.763 54.840 -0.084 0.000 0.753 103 L CB -0.574 41.424 42.059 -0.101 0.000 0.890 103 L HN 0.407 nan 8.230 nan 0.000 0.432 104 L N -1.402 119.819 121.223 -0.003 0.000 2.093 104 L HA -0.176 4.167 4.340 0.005 0.000 0.208 104 L C 2.500 179.364 176.870 -0.009 0.000 1.085 104 L CA 0.954 55.813 54.840 0.033 0.000 0.755 104 L CB -0.721 41.356 42.059 0.029 0.000 0.904 104 L HN 0.381 nan 8.230 nan 0.000 0.435 105 L N 0.592 121.797 121.223 -0.031 0.000 1.994 105 L HA -0.146 4.197 4.340 0.005 0.000 0.208 105 L C 2.635 179.466 176.870 -0.066 0.000 1.071 105 L CA 2.117 56.929 54.840 -0.047 0.000 0.745 105 L CB -0.739 41.291 42.059 -0.050 0.000 0.892 105 L HN 0.133 nan 8.230 nan 0.000 0.431 106 A N -0.752 122.028 122.820 -0.066 0.000 2.070 106 A HA -0.035 4.288 4.320 0.005 0.000 0.220 106 A C 2.154 179.631 177.584 -0.178 0.000 1.159 106 A CA 1.344 53.344 52.037 -0.062 0.000 0.656 106 A CB -1.385 17.603 19.000 -0.021 0.000 0.800 106 A HN 0.570 nan 8.150 nan 0.000 0.453 107 G N -0.575 108.088 108.800 -0.228 0.000 2.985 107 G HA2 0.366 4.329 3.960 0.005 0.000 0.209 107 G HA3 0.366 4.329 3.960 0.005 0.000 0.209 107 G C 0.841 175.602 174.900 -0.232 0.000 1.165 107 G CA 0.512 45.362 45.100 -0.416 0.000 0.776 107 G HN 0.733 nan 8.290 nan 0.000 0.541 108 G N 0.081 108.812 108.800 -0.115 0.000 2.750 108 G HA2 0.443 4.406 3.960 0.005 0.000 0.250 108 G HA3 0.443 4.406 3.960 0.005 0.000 0.250 108 G C 0.557 175.451 174.900 -0.011 0.000 1.230 108 G CA 0.172 45.237 45.100 -0.059 0.000 0.883 108 G HN 0.576 nan 8.290 nan 0.000 0.573 109 A N -0.054 122.767 122.820 0.001 0.000 2.483 109 A HA 0.341 4.664 4.320 0.005 0.000 0.238 109 A C 0.764 178.363 177.584 0.025 0.000 1.070 109 A CA -0.074 51.978 52.037 0.025 0.000 0.770 109 A CB 0.129 19.141 19.000 0.019 0.000 1.008 109 A HN 0.632 nan 8.150 nan 0.000 0.497 110 K N 0.849 121.275 120.400 0.042 0.000 2.491 110 K HA 0.260 4.582 4.320 0.005 0.000 0.279 110 K C 1.247 177.854 176.600 0.012 0.000 1.026 110 K CA 1.165 57.471 56.287 0.031 0.000 1.070 110 K CB 0.008 32.525 32.500 0.028 0.000 0.887 110 K HN 1.429 nan 8.250 nan 0.000 0.481 111 G N 2.982 111.775 108.800 -0.010 0.000 2.205 111 G HA2 -0.326 3.636 3.960 0.005 0.000 0.261 111 G HA3 -0.326 3.636 3.960 0.005 0.000 0.261 111 G C 0.140 175.031 174.900 -0.014 0.000 0.980 111 G CA 0.288 45.387 45.100 -0.002 0.000 0.632 111 G HN 0.617 nan 8.290 nan 0.000 0.533 112 K N 0.263 120.616 120.400 -0.079 0.000 3.045 112 K HA 0.377 4.700 4.320 0.005 0.000 0.211 112 K C 0.331 176.668 176.600 -0.439 0.000 1.141 112 K CA -0.369 55.861 56.287 -0.095 0.000 1.036 112 K CB 0.793 33.344 32.500 0.084 0.000 0.851 112 K HN 0.261 nan 8.250 nan 0.000 0.462 113 R N 1.117 121.167 120.500 -0.751 0.000 2.494 113 R HA 0.428 4.771 4.340 0.005 0.000 0.305 113 R C -0.551 175.224 176.300 -0.875 0.000 0.959 113 R CA -0.678 55.063 56.100 -0.599 0.000 0.864 113 R CB 1.254 31.399 30.300 -0.259 0.000 1.159 113 R HN 0.195 nan 8.270 nan 0.000 0.446 114 H N 0.160 119.145 119.070 -0.140 0.000 3.008 114 H HA 0.532 5.091 4.556 0.005 0.000 0.354 114 H C -0.618 174.589 175.328 -0.201 0.000 1.252 114 H CA -0.941 54.940 56.048 -0.279 0.000 1.117 114 H CB 1.924 31.421 29.762 -0.442 0.000 1.857 114 H HN 0.829 nan 8.280 nan 0.000 0.547 115 C N 0.160 119.407 119.300 -0.088 0.000 3.332 115 C HA 0.762 5.225 4.460 0.005 0.000 0.329 115 C C -0.876 174.087 174.990 -0.044 0.000 1.434 115 C CA -0.909 58.075 59.018 -0.056 0.000 1.314 115 C CB 0.619 28.328 27.740 -0.052 0.000 1.664 115 C HN 0.676 nan 8.230 nan 0.000 0.457 116 L N 0.848 122.066 121.223 -0.008 0.000 2.400 116 L HA 0.467 4.810 4.340 0.005 0.000 0.264 116 L C -1.525 175.339 176.870 -0.011 0.000 1.061 116 L CA -1.866 52.988 54.840 0.022 0.000 0.799 116 L CB 1.420 43.508 42.059 0.048 0.000 1.240 116 L HN 0.444 nan 8.230 nan 0.000 0.461 117 P HA -0.117 nan 4.420 nan 0.000 0.220 117 P C 0.502 177.610 177.300 -0.320 0.000 1.148 117 P CA 1.499 64.486 63.100 -0.188 0.000 0.803 117 P CB 0.133 31.687 31.700 -0.242 0.000 0.782 118 H N -2.538 116.535 119.070 0.004 0.000 2.542 118 H HA 0.288 4.847 4.556 0.004 0.000 0.283 118 H C 0.349 175.679 175.328 0.003 0.000 1.059 118 H CA -0.214 55.835 56.048 0.002 0.000 1.162 118 H CB -0.081 29.684 29.762 0.004 0.000 1.539 118 H HN -0.047 nan 8.280 nan 0.000 0.543 119 S N 0.421 116.161 115.700 0.067 0.000 2.573 119 S HA 0.116 4.589 4.470 0.005 0.000 0.277 119 S C 0.479 175.103 174.600 0.040 0.000 1.346 119 S CA -0.206 58.021 58.200 0.046 0.000 1.034 119 S CB 0.943 64.151 63.200 0.013 0.000 0.879 119 S HN 0.381 nan 8.310 nan 0.000 0.528 120 S N 2.026 117.758 115.700 0.053 0.000 2.552 120 S HA 0.589 5.062 4.470 0.005 0.000 0.314 120 S C -0.427 174.209 174.600 0.060 0.000 1.099 120 S CA -0.712 57.535 58.200 0.078 0.000 1.070 120 S CB 0.299 63.575 63.200 0.126 0.000 0.998 120 S HN 0.411 nan 8.310 nan 0.000 0.474 124 H N 1.960 120.980 119.070 -0.083 0.000 3.017 124 H HA 0.507 5.065 4.556 0.004 0.000 0.346 124 H C -1.347 173.951 175.328 -0.049 0.000 1.286 124 H CA -0.738 55.272 56.048 -0.064 0.000 1.120 124 H CB 0.670 30.388 29.762 -0.073 0.000 1.860 124 H HN 0.837 nan 8.280 nan 0.000 0.542 125 Q N 0.891 120.818 119.800 0.212 0.000 2.524 125 Q HA 0.396 4.739 4.340 0.005 0.000 0.246 125 Q C -0.019 176.100 176.000 0.199 0.000 1.063 125 Q CA -0.520 55.361 55.803 0.131 0.000 0.945 125 Q CB 0.818 29.585 28.738 0.048 0.000 1.292 125 Q HN 0.658 nan 8.270 nan 0.000 0.518 126 V N -0.091 119.884 119.914 0.102 0.000 2.843 126 V HA 0.254 4.377 4.120 0.005 0.000 0.305 126 V C -0.031 176.090 176.094 0.044 0.000 1.065 126 V CA -0.410 61.942 62.300 0.086 0.000 1.116 126 V CB -0.179 31.670 31.823 0.044 0.000 0.968 126 V HN 0.670 nan 8.190 nan 0.000 0.487 127 L N 3.857 125.104 121.223 0.039 0.000 2.332 127 L HA 1.011 5.354 4.340 0.005 0.000 0.269 127 L C 0.705 177.590 176.870 0.025 0.000 1.016 127 L CA 0.172 55.015 54.840 0.005 0.000 0.809 127 L CB 1.747 43.796 42.059 -0.017 0.000 1.280 127 L HN 1.096 nan 8.230 nan 0.000 0.447 128 G N -0.732 108.082 108.800 0.024 0.000 2.494 128 G HA2 0.668 4.631 3.960 0.005 0.000 0.308 128 G HA3 0.668 4.631 3.960 0.005 0.000 0.308 128 G C -1.314 173.611 174.900 0.043 0.000 1.263 128 G CA -0.025 45.101 45.100 0.043 0.000 0.840 128 G HN 0.959 nan 8.290 nan 0.000 0.479 129 G N -2.041 106.800 108.800 0.069 0.000 2.361 129 G HA2 0.612 4.575 3.960 0.005 0.000 0.299 129 G HA3 0.612 4.575 3.960 0.005 0.000 0.299 129 G C -2.271 172.699 174.900 0.118 0.000 1.544 129 G CA -0.076 45.067 45.100 0.071 0.000 0.860 129 G HN 1.689 nan 8.290 nan 0.000 0.610 130 Y N -0.076 120.188 120.300 -0.060 0.000 2.609 130 Y HA 0.783 5.334 4.550 0.003 0.000 0.336 130 Y C -1.012 174.830 175.900 -0.097 0.000 1.129 130 Y CA -0.771 57.252 58.100 -0.128 0.000 1.040 130 Y CB 2.440 40.777 38.460 -0.206 0.000 1.310 130 Y HN 0.758 nan 8.280 nan 0.000 0.460 131 Q N 2.714 121.974 119.800 -0.900 0.000 2.271 131 Q HA 0.649 4.992 4.340 0.005 0.000 0.268 131 Q C -0.903 174.733 176.000 -0.606 0.000 1.021 131 Q CA -0.071 55.435 55.803 -0.496 0.000 0.802 131 Q CB 2.129 30.671 28.738 -0.328 0.000 1.282 131 Q HN 1.148 nan 8.270 nan 0.000 0.431 132 G N 2.020 110.740 108.800 -0.133 0.000 2.441 132 G HA2 -0.014 3.949 3.960 0.005 0.000 0.222 132 G HA3 -0.014 3.949 3.960 0.005 0.000 0.222 132 G C -1.406 173.565 174.900 0.119 0.000 1.254 132 G CA -0.876 44.231 45.100 0.011 0.000 0.959 132 G HN 0.520 nan 8.290 nan 0.000 0.474 133 Q N 0.141 120.029 119.800 0.146 0.000 2.421 133 Q HA 0.387 4.730 4.340 0.005 0.000 0.255 133 Q C 1.716 177.780 176.000 0.107 0.000 1.013 133 Q CA 0.275 56.138 55.803 0.101 0.000 0.895 133 Q CB 1.214 30.002 28.738 0.083 0.000 1.271 133 Q HN 0.851 nan 8.270 nan 0.000 0.460 134 G N 1.300 110.140 108.800 0.068 0.000 2.513 134 G HA2 -0.310 3.653 3.960 0.005 0.000 0.219 134 G HA3 -0.310 3.653 3.960 0.005 0.000 0.219 134 G C 1.224 176.149 174.900 0.042 0.000 1.160 134 G CA 1.527 46.659 45.100 0.053 0.000 0.767 134 G HN 0.622 nan 8.290 nan 0.000 0.571 135 T N 1.032 115.608 114.554 0.036 0.000 2.684 135 T HA -0.115 4.238 4.350 0.005 0.000 0.267 135 T C 1.987 176.692 174.700 0.009 0.000 1.036 135 T CA 1.578 63.690 62.100 0.019 0.000 1.148 135 T CB -0.296 68.584 68.868 0.020 0.000 0.863 135 T HN 0.264 nan 8.240 nan 0.000 0.436 136 D N 0.683 121.102 120.400 0.030 0.000 2.183 136 D HA 0.049 4.691 4.640 0.005 0.000 0.203 136 D C 2.104 178.318 176.300 -0.144 0.000 0.969 136 D CA 0.578 54.568 54.000 -0.017 0.000 0.842 136 D CB -0.247 40.598 40.800 0.075 0.000 0.957 136 D HN 0.374 nan 8.370 nan 0.000 0.484 137 I N 1.141 121.693 120.570 -0.029 0.000 2.226 137 I HA -0.266 3.907 4.170 0.005 0.000 0.245 137 I C 2.393 178.497 176.117 -0.020 0.000 1.100 137 I CA 0.935 62.233 61.300 -0.003 0.000 1.374 137 I CB -0.076 37.985 38.000 0.101 0.000 1.057 137 I HN -0.089 nan 8.210 nan 0.000 0.413 138 Q N 0.455 120.247 119.800 -0.014 0.000 2.124 138 Q HA -0.130 4.213 4.340 0.005 0.000 0.202 138 Q C 2.274 178.243 176.000 -0.051 0.000 0.977 138 Q CA 1.580 57.370 55.803 -0.021 0.000 0.850 138 Q CB -0.367 28.362 28.738 -0.015 0.000 0.901 138 Q HN 0.574 nan 8.270 nan 0.000 0.429 139 I N 0.203 120.723 120.570 -0.082 0.000 2.142 139 I HA -0.282 3.891 4.170 0.005 0.000 0.240 139 I C 2.327 178.306 176.117 -0.230 0.000 1.078 139 I CA 1.235 62.441 61.300 -0.157 0.000 1.343 139 I CB -0.448 37.432 38.000 -0.199 0.000 1.046 139 I HN 0.300 nan 8.210 nan 0.000 0.405 140 H N 0.466 119.381 119.070 -0.257 0.000 2.423 140 H HA -0.012 4.546 4.556 0.003 0.000 0.297 140 H C 2.354 177.617 175.328 -0.108 0.000 1.075 140 H CA 1.295 57.210 56.048 -0.222 0.000 1.342 140 H CB 0.041 29.562 29.762 -0.402 0.000 1.395 140 H HN 0.367 nan 8.280 nan 0.000 0.530 141 A N 1.665 124.496 122.820 0.017 0.000 1.902 141 A HA -0.177 4.146 4.320 0.005 0.000 0.217 141 A C 2.350 179.928 177.584 -0.011 0.000 1.181 141 A CA 1.433 53.478 52.037 0.014 0.000 0.623 141 A CB -0.282 18.726 19.000 0.013 0.000 0.818 141 A HN 0.285 nan 8.150 nan 0.000 0.443 142 K N -1.016 119.362 120.400 -0.036 0.000 2.057 142 K HA -0.213 4.110 4.320 0.005 0.000 0.207 142 K C 2.385 178.958 176.600 -0.045 0.000 1.049 142 K CA 1.652 57.914 56.287 -0.041 0.000 0.931 142 K CB -0.133 32.334 32.500 -0.054 0.000 0.714 142 K HN 0.488 nan 8.250 nan 0.000 0.440 143 Q N 0.742 120.501 119.800 -0.068 0.000 2.124 143 Q HA -0.120 4.223 4.340 0.005 0.000 0.202 143 Q C 1.721 177.706 176.000 -0.025 0.000 0.977 143 Q CA 2.064 57.829 55.803 -0.063 0.000 0.850 143 Q CB -0.411 28.262 28.738 -0.109 0.000 0.901 143 Q HN 0.197 nan 8.270 nan 0.000 0.429 144 T N 0.264 114.815 114.554 -0.005 0.000 2.746 144 T HA -0.201 4.152 4.350 0.005 0.000 0.267 144 T C 1.546 176.248 174.700 0.002 0.000 1.039 144 T CA 1.456 63.563 62.100 0.012 0.000 1.142 144 T CB -0.303 68.582 68.868 0.028 0.000 0.866 144 T HN 0.348 nan 8.240 nan 0.000 0.444 145 Q N 1.408 121.206 119.800 -0.005 0.000 2.084 145 Q HA -0.086 4.257 4.340 0.005 0.000 0.202 145 Q C 2.253 178.246 176.000 -0.011 0.000 0.978 145 Q CA 1.670 57.468 55.803 -0.007 0.000 0.844 145 Q CB -0.272 28.459 28.738 -0.011 0.000 0.898 145 Q HN 0.528 nan 8.270 nan 0.000 0.426 146 R N -0.923 119.568 120.500 -0.016 0.000 2.070 146 R HA -0.117 4.226 4.340 0.005 0.000 0.233 146 R C 2.003 178.295 176.300 -0.015 0.000 1.137 146 R CA 1.769 57.858 56.100 -0.017 0.000 0.945 146 R CB -0.467 29.819 30.300 -0.023 0.000 0.845 146 R HN 0.234 nan 8.270 nan 0.000 0.430 147 V N 0.607 120.514 119.914 -0.012 0.000 2.343 147 V HA -0.247 3.876 4.120 0.005 0.000 0.247 147 V C 2.456 178.543 176.094 -0.012 0.000 1.051 147 V CA 2.072 64.365 62.300 -0.010 0.000 1.036 147 V CB -0.568 31.254 31.823 -0.001 0.000 0.654 147 V HN 0.506 nan 8.190 nan 0.000 0.451 148 S N -0.140 115.557 115.700 -0.006 0.000 2.353 148 S HA -0.263 4.209 4.470 0.005 0.000 0.222 148 S C 1.785 176.378 174.600 -0.012 0.000 1.035 148 S CA 2.049 60.246 58.200 -0.004 0.000 1.025 148 S CB -0.486 62.714 63.200 0.001 0.000 0.902 148 S HN 0.668 nan 8.310 nan 0.000 0.440 149 D N 0.920 121.312 120.400 -0.013 0.000 2.149 149 D HA -0.100 4.543 4.640 0.005 0.000 0.198 149 D C 2.248 178.535 176.300 -0.022 0.000 0.990 149 D CA 1.061 55.052 54.000 -0.016 0.000 0.839 149 D CB -0.483 40.308 40.800 -0.014 0.000 0.948 149 D HN 0.599 nan 8.370 nan 0.000 0.460 150 Q N -0.219 119.566 119.800 -0.026 0.000 2.050 150 Q HA -0.128 4.215 4.340 0.005 0.000 0.202 150 Q C 2.238 178.200 176.000 -0.063 0.000 0.980 150 Q CA 0.576 56.356 55.803 -0.039 0.000 0.840 150 Q CB -0.182 28.534 28.738 -0.038 0.000 0.898 150 Q HN 0.189 nan 8.270 nan 0.000 0.424 151 L N 1.645 122.831 121.223 -0.061 0.000 2.013 151 L HA -0.234 4.108 4.340 0.005 0.000 0.212 151 L C 1.647 178.484 176.870 -0.055 0.000 1.073 151 L CA 1.855 56.650 54.840 -0.076 0.000 0.753 151 L CB -0.703 41.324 42.059 -0.053 0.000 0.890 151 L HN 0.169 nan 8.230 nan 0.000 0.432 152 N N -0.494 118.188 118.700 -0.031 0.000 2.120 152 N HA -0.221 4.522 4.740 0.005 0.000 0.188 152 N C 1.788 177.292 175.510 -0.011 0.000 1.024 152 N CA 1.403 54.445 53.050 -0.014 0.000 0.852 152 N CB -0.457 38.024 38.487 -0.011 0.000 1.003 152 N HN 0.580 nan 8.380 nan 0.000 0.424 153 Q N 1.154 120.942 119.800 -0.020 0.000 2.084 153 Q HA -0.062 4.281 4.340 0.005 0.000 0.202 153 Q C 2.056 178.051 176.000 -0.007 0.000 0.978 153 Q CA 0.953 56.748 55.803 -0.014 0.000 0.844 153 Q CB -0.197 28.532 28.738 -0.015 0.000 0.898 153 Q HN 0.403 nan 8.270 nan 0.000 0.426 154 I N 0.654 121.202 120.570 -0.037 0.000 2.252 154 I HA -0.286 3.886 4.170 0.005 0.000 0.245 154 I C 2.438 178.600 176.117 0.076 0.000 1.102 154 I CA 0.748 62.028 61.300 -0.034 0.000 1.385 154 I CB -0.208 37.619 38.000 -0.289 0.000 1.064 154 I HN 0.183 nan 8.210 nan 0.000 0.414 155 L N 0.372 121.611 121.223 0.027 0.000 2.093 155 L HA -0.176 4.167 4.340 0.005 0.000 0.208 155 L C 2.827 179.762 176.870 0.108 0.000 1.085 155 L CA 1.238 56.127 54.840 0.081 0.000 0.755 155 L CB -0.657 41.439 42.059 0.060 0.000 0.904 155 L HN 0.237 nan 8.230 nan 0.000 0.435 156 A N -0.022 122.833 122.820 0.058 0.000 1.898 156 A HA -0.233 4.090 4.320 0.005 0.000 0.216 156 A C 2.398 179.989 177.584 0.012 0.000 1.181 156 A CA 1.720 53.774 52.037 0.028 0.000 0.620 156 A CB -0.411 18.590 19.000 0.002 0.000 0.819 156 A HN 0.294 nan 8.150 nan 0.000 0.442 157 K N -0.961 119.441 120.400 0.003 0.000 2.009 157 K HA -0.231 4.091 4.320 0.005 0.000 0.210 157 K C 1.855 178.378 176.600 -0.129 0.000 1.049 157 K CA 1.814 58.053 56.287 -0.080 0.000 0.929 157 K CB -0.350 32.077 32.500 -0.121 0.000 0.714 157 K HN 0.684 nan 8.250 nan 0.000 0.440 158 H N -0.929 118.169 119.070 0.046 0.000 2.512 158 H HA -0.016 4.543 4.556 0.005 0.000 0.279 158 H C 1.972 177.323 175.328 0.038 0.000 0.999 158 H CA 1.659 57.739 56.048 0.053 0.000 1.283 158 H CB 0.395 30.205 29.762 0.080 0.000 1.421 158 H HN 0.494 nan 8.280 nan 0.000 0.554 159 T N -3.784 110.849 114.554 0.131 0.000 3.040 159 T HA 0.236 4.589 4.350 0.005 0.000 0.252 159 T C 1.819 176.519 174.700 -0.001 0.000 1.064 159 T CA 0.806 62.957 62.100 0.086 0.000 1.110 159 T CB 0.435 69.380 68.868 0.129 0.000 0.921 159 T HN 0.403 nan 8.240 nan 0.000 0.480 160 G N 1.503 110.292 108.800 -0.018 0.000 2.175 160 G HA2 -0.201 3.762 3.960 0.005 0.000 0.244 160 G HA3 -0.201 3.762 3.960 0.005 0.000 0.244 160 G C 0.115 174.969 174.900 -0.077 0.000 0.982 160 G CA 0.018 45.089 45.100 -0.047 0.000 0.641 160 G HN 0.587 nan 8.290 nan 0.000 0.527 161 K N 1.036 121.375 120.400 -0.101 0.000 2.126 161 K HA 0.350 4.672 4.320 0.005 0.000 0.257 161 K C -0.013 176.542 176.600 -0.075 0.000 1.007 161 K CA -0.539 55.667 56.287 -0.136 0.000 0.928 161 K CB 0.497 32.857 32.500 -0.233 0.000 1.013 161 K HN 0.176 nan 8.250 nan 0.000 0.473 162 D N 1.459 121.816 120.400 -0.072 0.000 2.382 162 D HA 0.048 4.691 4.640 0.005 0.000 0.245 162 D C 1.689 177.969 176.300 -0.034 0.000 1.120 162 D CA -0.034 53.939 54.000 -0.046 0.000 0.890 162 D CB 0.819 41.592 40.800 -0.044 0.000 1.201 162 D HN 0.356 nan 8.370 nan 0.000 0.433 163 I N 1.407 121.963 120.570 -0.023 0.000 2.185 163 I HA -0.350 3.822 4.170 0.005 0.000 0.246 163 I C 1.763 177.870 176.117 -0.017 0.000 1.088 163 I CA 1.505 62.795 61.300 -0.016 0.000 1.347 163 I CB -0.047 37.944 38.000 -0.015 0.000 1.041 163 I HN 0.347 nan 8.210 nan 0.000 0.415 164 E N 0.108 120.296 120.200 -0.021 0.000 2.150 164 E HA -0.224 4.129 4.350 0.005 0.000 0.193 164 E C 2.054 178.638 176.600 -0.027 0.000 0.985 164 E CA 0.711 57.097 56.400 -0.022 0.000 0.814 164 E CB -0.187 29.500 29.700 -0.022 0.000 0.752 164 E HN 0.280 nan 8.360 nan 0.000 0.466 165 R N 0.685 121.166 120.500 -0.032 0.000 2.066 165 R HA -0.076 4.267 4.340 0.005 0.000 0.232 165 R C 1.897 178.184 176.300 -0.022 0.000 1.131 165 R CA 1.329 57.405 56.100 -0.039 0.000 0.955 165 R CB -0.794 29.467 30.300 -0.064 0.000 0.851 165 R HN 0.097 nan 8.270 nan 0.000 0.432 166 V N 1.201 121.117 119.914 0.004 0.000 2.407 166 V HA -0.192 3.931 4.120 0.005 0.000 0.248 166 V C 2.360 178.450 176.094 -0.007 0.000 1.055 166 V CA 2.192 64.518 62.300 0.043 0.000 1.049 166 V CB -0.609 31.253 31.823 0.065 0.000 0.662 166 V HN 0.513 nan 8.190 nan 0.000 0.455 167 E N 0.399 120.589 120.200 -0.016 0.000 2.051 167 E HA -0.276 4.077 4.350 0.005 0.000 0.192 167 E C 2.393 178.970 176.600 -0.040 0.000 0.991 167 E CA 1.453 57.840 56.400 -0.023 0.000 0.799 167 E CB -0.140 29.549 29.700 -0.018 0.000 0.748 167 E HN 0.493 nan 8.360 nan 0.000 0.449 168 K N 0.343 120.714 120.400 -0.048 0.000 2.063 168 K HA -0.197 4.126 4.320 0.005 0.000 0.208 168 K C 1.397 177.929 176.600 -0.113 0.000 1.048 168 K CA 1.859 58.108 56.287 -0.062 0.000 0.928 168 K CB -0.040 32.427 32.500 -0.054 0.000 0.713 168 K HN 0.125 nan 8.250 nan 0.000 0.442 169 D N -0.134 120.159 120.400 -0.179 0.000 2.194 169 D HA -0.087 4.555 4.640 0.005 0.000 0.204 169 D C 1.660 177.766 176.300 -0.323 0.000 0.964 169 D CA 1.593 55.341 54.000 -0.420 0.000 0.846 169 D CB -0.111 40.306 40.800 -0.637 0.000 0.962 169 D HN 0.446 nan 8.370 nan 0.000 0.490 170 T N -1.759 112.706 114.554 -0.149 0.000 3.129 170 T HA -0.015 4.338 4.350 0.005 0.000 0.251 170 T C 1.405 176.101 174.700 -0.006 0.000 1.117 170 T CA -0.002 62.068 62.100 -0.050 0.000 1.034 170 T CB -0.096 68.759 68.868 -0.021 0.000 0.968 170 T HN 0.041 nan 8.240 nan 0.000 0.526 171 N N 1.387 120.069 118.700 -0.030 0.000 2.149 171 N HA -0.108 4.635 4.740 0.005 0.000 0.188 171 N C 0.554 176.067 175.510 0.004 0.000 1.019 171 N CA 0.789 53.832 53.050 -0.012 0.000 0.857 171 N CB 0.167 38.642 38.487 -0.019 0.000 0.997 171 N HN 0.483 nan 8.380 nan 0.000 0.426 172 R N 0.395 120.905 120.500 0.018 0.000 2.888 172 R HA 0.208 4.550 4.340 0.005 0.000 0.266 172 R C -1.187 175.160 176.300 0.078 0.000 1.020 172 R CA -0.840 55.283 56.100 0.038 0.000 0.963 172 R CB 0.891 31.219 30.300 0.048 0.000 1.197 172 R HN 0.056 nan 8.270 nan 0.000 0.481 173 D N 1.544 121.985 120.400 0.068 0.000 2.658 173 D HA -0.134 4.508 4.640 0.005 0.000 0.230 173 D C -0.840 175.497 176.300 0.061 0.000 1.118 173 D CA 1.255 55.276 54.000 0.034 0.000 0.848 173 D CB 0.134 40.925 40.800 -0.014 0.000 1.160 173 D HN 0.266 nan 8.370 nan 0.000 0.497 174 Y N 3.694 123.870 120.300 -0.207 0.000 2.426 174 Y HA 0.312 4.864 4.550 0.004 0.000 0.325 174 Y C -1.358 174.395 175.900 -0.245 0.000 0.989 174 Y CA -1.204 56.810 58.100 -0.143 0.000 1.284 174 Y CB 0.059 38.445 38.460 -0.124 0.000 1.104 174 Y HN 0.148 nan 8.280 nan 0.000 0.481 175 F N 6.006 125.790 119.950 -0.278 0.000 2.396 175 F HA 0.500 5.030 4.527 0.005 0.000 0.343 175 F C -0.675 174.847 175.800 -0.463 0.000 1.104 175 F CA -0.304 57.525 58.000 -0.285 0.000 1.161 175 F CB 0.811 39.719 39.000 -0.154 0.000 1.146 175 F HN 0.256 nan 8.300 nan 0.000 0.522 176 L N 2.584 123.696 121.223 -0.184 0.000 2.356 176 L HA 0.422 4.765 4.340 0.005 0.000 0.277 176 L C 0.237 177.060 176.870 -0.079 0.000 0.996 176 L CA -0.725 53.987 54.840 -0.213 0.000 0.822 176 L CB 1.917 43.816 42.059 -0.266 0.000 1.256 176 L HN 0.701 nan 8.230 nan 0.000 0.413 177 T N -0.208 114.307 114.554 -0.065 0.000 2.855 177 T HA 0.150 4.502 4.350 0.005 0.000 0.314 177 T C -1.821 172.851 174.700 -0.046 0.000 1.077 177 T CA -1.042 61.032 62.100 -0.044 0.000 1.095 177 T CB 0.515 69.358 68.868 -0.043 0.000 0.987 177 T HN 0.390 nan 8.240 nan 0.000 0.546 178 P HA -0.118 nan 4.420 nan 0.000 0.216 178 P C 1.339 178.615 177.300 -0.039 0.000 1.154 178 P CA 1.251 64.321 63.100 -0.050 0.000 0.865 178 P CB 0.025 31.686 31.700 -0.066 0.000 0.789 179 E N -0.395 119.785 120.200 -0.035 0.000 2.072 179 E HA -0.171 4.182 4.350 0.005 0.000 0.191 179 E C 1.942 178.544 176.600 0.004 0.000 0.985 179 E CA 1.145 57.534 56.400 -0.018 0.000 0.801 179 E CB -0.713 28.977 29.700 -0.018 0.000 0.750 179 E HN 0.417 nan 8.360 nan 0.000 0.452 180 E N 0.200 120.401 120.200 0.002 0.000 2.150 180 E HA -0.131 4.222 4.350 0.005 0.000 0.193 180 E C 1.948 178.588 176.600 0.066 0.000 0.985 180 E CA 0.885 57.305 56.400 0.033 0.000 0.814 180 E CB -0.110 29.585 29.700 -0.008 0.000 0.752 180 E HN 0.278 nan 8.360 nan 0.000 0.466 181 A N 0.741 123.570 122.820 0.015 0.000 1.930 181 A HA -0.102 4.221 4.320 0.005 0.000 0.217 181 A C 2.432 180.055 177.584 0.066 0.000 1.175 181 A CA 0.853 52.904 52.037 0.024 0.000 0.627 181 A CB -0.378 18.603 19.000 -0.032 0.000 0.815 181 A HN 0.111 nan 8.150 nan 0.000 0.443 182 V N 0.215 120.148 119.914 0.032 0.000 2.358 182 V HA -0.218 3.905 4.120 0.005 0.000 0.246 182 V C 2.576 178.700 176.094 0.050 0.000 1.047 182 V CA 2.350 64.664 62.300 0.023 0.000 1.035 182 V CB -0.585 31.236 31.823 -0.003 0.000 0.658 182 V HN 0.814 nan 8.190 nan 0.000 0.452 183 E N -0.292 119.948 120.200 0.067 0.000 2.152 183 E HA -0.246 4.107 4.350 0.005 0.000 0.192 183 E C 2.037 178.693 176.600 0.095 0.000 0.983 183 E CA 1.448 57.889 56.400 0.067 0.000 0.818 183 E CB -0.478 29.262 29.700 0.066 0.000 0.758 183 E HN 0.664 nan 8.360 nan 0.000 0.467 184 Y N -0.415 119.900 120.300 0.026 0.000 2.314 184 Y HA 0.082 4.634 4.550 0.005 0.000 0.293 184 Y C 1.512 177.431 175.900 0.031 0.000 1.129 184 Y CA 1.802 59.929 58.100 0.045 0.000 1.201 184 Y CB 0.393 38.899 38.460 0.076 0.000 0.999 184 Y HN 0.233 nan 8.280 nan 0.000 0.541 185 G N -0.880 108.028 108.800 0.181 0.000 2.168 185 G HA2 -0.250 3.713 3.960 0.005 0.000 0.197 185 G HA3 -0.250 3.713 3.960 0.005 0.000 0.197 185 G C 0.864 175.848 174.900 0.140 0.000 0.997 185 G CA 0.288 45.453 45.100 0.108 0.000 0.658 185 G HN 0.374 nan 8.290 nan 0.000 0.513 186 L N 0.204 121.534 121.223 0.178 0.000 2.156 186 L HA 0.295 4.638 4.340 0.005 0.000 0.208 186 L C 1.707 178.587 176.870 0.017 0.000 1.095 186 L CA 1.721 56.619 54.840 0.096 0.000 0.770 186 L CB -0.249 41.837 42.059 0.045 0.000 0.914 186 L HN 0.638 nan 8.230 nan 0.000 0.439 187 I N -6.278 114.290 120.570 -0.004 0.000 3.174 187 I HA 0.335 4.508 4.170 0.005 0.000 0.313 187 I C -0.265 175.810 176.117 -0.071 0.000 1.155 187 I CA -0.813 60.444 61.300 -0.073 0.000 0.977 187 I CB 1.768 39.711 38.000 -0.095 0.000 1.248 187 I HN -0.227 nan 8.210 nan 0.000 0.453 188 D N 0.990 121.309 120.400 -0.135 0.000 2.380 188 D HA 0.103 4.746 4.640 0.005 0.000 0.212 188 D C 0.314 176.581 176.300 -0.055 0.000 1.021 188 D CA 1.008 54.957 54.000 -0.086 0.000 0.884 188 D CB 0.806 41.544 40.800 -0.103 0.000 1.001 188 D HN 0.705 nan 8.370 nan 0.000 0.506 189 S N -0.277 115.377 115.700 -0.077 0.000 2.578 189 S HA 0.496 4.968 4.470 0.005 0.000 0.272 189 S C -1.203 173.259 174.600 -0.229 0.000 1.145 189 S CA -0.941 57.203 58.200 -0.095 0.000 0.835 189 S CB 1.227 64.393 63.200 -0.058 0.000 1.104 189 S HN 0.002 nan 8.310 nan 0.000 0.458 190 I N 1.644 122.082 120.570 -0.221 0.000 2.412 190 I HA 0.546 4.718 4.170 0.005 0.000 0.296 190 I C -1.154 174.851 176.117 -0.187 0.000 0.987 190 I CA -0.641 60.528 61.300 -0.217 0.000 1.180 190 I CB 1.073 39.016 38.000 -0.095 0.000 1.340 190 I HN 0.483 nan 8.210 nan 0.000 0.455 191 F N 4.785 124.715 119.950 -0.033 0.000 2.469 191 F HA 0.410 4.940 4.527 0.004 0.000 0.332 191 F C 0.806 176.579 175.800 -0.045 0.000 1.103 191 F CA -0.900 57.064 58.000 -0.060 0.000 0.979 191 F CB 1.569 40.508 39.000 -0.102 0.000 1.137 191 F HN 0.365 nan 8.300 nan 0.000 0.463 192 K N 1.643 122.148 120.400 0.174 0.000 2.172 192 K HA 0.099 4.422 4.320 0.005 0.000 0.203 192 K C -0.159 176.478 176.600 0.062 0.000 1.040 192 K CA 1.019 57.358 56.287 0.087 0.000 0.974 192 K CB 0.167 32.700 32.500 0.054 0.000 0.857 192 K HN 0.673 nan 8.250 nan 0.000 0.464 193 E N -0.011 120.205 120.200 0.026 0.000 2.317 193 E HA 0.277 4.630 4.350 0.005 0.000 0.270 193 E C -1.229 175.297 176.600 -0.123 0.000 0.885 193 E CA -1.008 55.376 56.400 -0.027 0.000 0.760 193 E CB 1.314 31.002 29.700 -0.021 0.000 1.227 193 E HN 0.136 nan 8.360 nan 0.000 0.434 194 R N 4.153 124.558 120.500 -0.158 0.000 2.488 194 R HA 0.071 4.414 4.340 0.005 0.000 0.317 194 R C -1.798 174.347 176.300 -0.258 0.000 0.941 194 R CA -0.749 55.184 56.100 -0.280 0.000 1.076 194 R CB -0.115 30.080 30.300 -0.175 0.000 0.917 194 R HN 0.375 nan 8.270 nan 0.000 0.407 195 P HA 0.000 nan 4.420 nan 0.000 0.216 195 P CA 0.000 62.957 63.100 -0.238 0.000 0.800 195 P CB 0.000 31.522 31.700 -0.296 0.000 0.726