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_C 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 0.000 176.050 176.094 -0.073 0.000 1.182 5 V CA 0.000 62.266 62.300 -0.057 0.000 1.235 5 V CB 0.000 31.811 31.823 -0.019 0.000 1.184 9 V N 3.176 123.117 119.914 0.045 0.000 2.513 9 V HA 0.650 4.770 4.120 -0.001 0.000 0.299 9 V C -0.227 175.894 176.094 0.045 0.000 1.035 9 V CA -0.441 61.902 62.300 0.072 0.000 0.889 9 V CB 2.027 33.878 31.823 0.045 0.000 0.988 9 V HN 0.959 nan 8.190 nan 0.000 0.440 10 E N 1.801 122.047 120.200 0.077 0.000 2.288 10 E HA 0.483 4.833 4.350 -0.001 0.000 0.268 10 E C -1.166 175.464 176.600 0.050 0.000 0.885 10 E CA -0.824 55.595 56.400 0.032 0.000 0.767 10 E CB 1.732 31.419 29.700 -0.022 0.000 1.220 10 E HN 0.528 nan 8.360 nan 0.000 0.427 11 Q N 1.215 121.030 119.800 0.025 0.000 2.267 11 Q HA 0.287 4.627 4.340 -0.001 0.000 0.255 11 Q C -0.396 175.622 176.000 0.031 0.000 0.923 11 Q CA 0.043 55.862 55.803 0.026 0.000 0.925 11 Q CB 1.686 30.432 28.738 0.013 0.000 1.195 11 Q HN 0.465 nan 8.270 nan 0.000 0.417 12 T N -0.212 114.364 114.554 0.036 0.000 2.910 12 T HA 0.300 4.650 4.350 -0.001 0.000 0.287 12 T C 1.097 175.813 174.700 0.026 0.000 1.050 12 T CA -0.395 61.727 62.100 0.036 0.000 1.011 12 T CB 1.067 69.965 68.868 0.050 0.000 1.195 12 T HN 0.503 nan 8.240 nan 0.000 0.540 13 S N 0.964 116.678 115.700 0.023 0.000 2.383 13 S HA -0.073 4.397 4.470 -0.001 0.000 0.229 13 S C 1.601 176.211 174.600 0.017 0.000 1.030 13 S CA 1.182 59.393 58.200 0.018 0.000 1.002 13 S CB -0.192 63.018 63.200 0.017 0.000 0.829 13 S HN 0.566 nan 8.310 nan 0.000 0.467 14 R N 0.900 121.412 120.500 0.021 0.000 2.426 14 R HA 0.395 4.734 4.340 -0.001 0.000 0.263 14 R C 0.860 177.171 176.300 0.018 0.000 0.961 14 R CA 0.272 56.382 56.100 0.018 0.000 1.086 14 R CB 0.425 30.736 30.300 0.018 0.000 1.186 14 R HN 0.420 nan 8.270 nan 0.000 0.537 15 G N 0.486 109.298 108.800 0.020 0.000 2.331 15 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.479 15 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.479 15 G C -1.415 173.501 174.900 0.028 0.000 1.262 15 G CA -1.038 44.074 45.100 0.019 0.000 1.029 15 G HN 0.170 nan 8.290 nan 0.000 0.487 16 E N 0.093 120.309 120.200 0.026 0.000 2.259 16 E HA 0.536 4.886 4.350 -0.001 0.000 0.281 16 E C 0.302 176.930 176.600 0.046 0.000 1.027 16 E CA -0.274 56.149 56.400 0.037 0.000 0.838 16 E CB 1.338 31.055 29.700 0.028 0.000 1.066 16 E HN 0.511 nan 8.360 nan 0.000 0.401 17 R N 1.513 122.065 120.500 0.087 0.000 2.494 17 R HA 0.564 4.904 4.340 -0.001 0.000 0.305 17 R C -1.373 175.022 176.300 0.158 0.000 0.959 17 R CA -0.396 55.762 56.100 0.097 0.000 0.864 17 R CB 1.452 31.850 30.300 0.163 0.000 1.159 17 R HN 0.550 nan 8.270 nan 0.000 0.446 18 A N 3.727 126.570 122.820 0.037 0.000 2.312 18 A HA 0.573 4.892 4.320 -0.001 0.000 0.326 18 A C -1.498 176.070 177.584 -0.028 0.000 1.172 18 A CA -0.369 51.711 52.037 0.072 0.000 0.821 18 A CB 0.604 19.609 19.000 0.009 0.000 1.166 18 A HN 0.746 nan 8.150 nan 0.000 0.493 19 Y N 1.125 121.411 120.300 -0.023 0.000 2.442 19 Y HA 0.340 4.890 4.550 -0.001 0.000 0.344 19 Y C 0.216 176.090 175.900 -0.042 0.000 0.976 19 Y CA -1.004 57.080 58.100 -0.027 0.000 1.040 19 Y CB 1.809 40.256 38.460 -0.022 0.000 1.228 19 Y HN 0.862 nan 8.280 nan 0.000 0.451 20 D N 1.427 121.873 120.400 0.077 0.000 2.371 20 D HA -0.042 4.598 4.640 -0.001 0.000 0.242 20 D C 0.973 177.266 176.300 -0.011 0.000 1.218 20 D CA -0.223 53.785 54.000 0.012 0.000 0.945 20 D CB 1.070 41.875 40.800 0.008 0.000 1.137 20 D HN 0.544 nan 8.370 nan 0.000 0.464 21 I N 0.477 120.946 120.570 -0.168 0.000 2.226 21 I HA -0.257 3.913 4.170 -0.001 0.000 0.245 21 I C 1.687 177.661 176.117 -0.238 0.000 1.100 21 I CA 1.331 62.469 61.300 -0.270 0.000 1.374 21 I CB -0.509 37.210 38.000 -0.469 0.000 1.057 21 I HN 0.388 nan 8.210 nan 0.000 0.413 22 Y N -0.077 120.181 120.300 -0.070 0.000 2.242 22 Y HA -0.122 4.427 4.550 -0.001 0.000 0.291 22 Y C 2.859 178.777 175.900 0.031 0.000 1.137 22 Y CA 1.377 59.445 58.100 -0.054 0.000 1.181 22 Y CB -1.316 37.104 38.460 -0.066 0.000 0.989 22 Y HN 0.093 nan 8.280 nan 0.000 0.527 23 S N -0.308 115.505 115.700 0.187 0.000 2.399 23 S HA -0.207 4.262 4.470 -0.001 0.000 0.231 23 S C 2.135 176.872 174.600 0.227 0.000 1.022 23 S CA 1.439 59.762 58.200 0.205 0.000 0.983 23 S CB -0.203 63.129 63.200 0.219 0.000 0.803 23 S HN 0.324 nan 8.310 nan 0.000 0.480 24 R N 1.586 122.168 120.500 0.136 0.000 2.073 24 R HA 0.158 4.498 4.340 -0.001 0.000 0.229 24 R C 1.903 178.203 176.300 -0.001 0.000 1.120 24 R CA 1.307 57.390 56.100 -0.027 0.000 0.967 24 R CB -0.821 29.427 30.300 -0.086 0.000 0.862 24 R HN 0.381 nan 8.270 nan 0.000 0.436 25 L N 0.150 121.401 121.223 0.047 0.000 2.201 25 L HA -0.083 4.257 4.340 -0.001 0.000 0.212 25 L C 1.995 178.936 176.870 0.117 0.000 1.105 25 L CA 0.388 55.276 54.840 0.080 0.000 0.775 25 L CB -0.447 41.700 42.059 0.146 0.000 0.913 25 L HN 0.215 nan 8.230 nan 0.000 0.440 26 L N 0.288 121.605 121.223 0.158 0.000 2.131 26 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 26 L C 2.360 179.339 176.870 0.181 0.000 1.092 26 L CA 1.721 56.677 54.840 0.193 0.000 0.759 26 L CB -0.568 41.624 42.059 0.222 0.000 0.903 26 L HN 0.103 nan 8.230 nan 0.000 0.435 27 K N -0.858 119.619 120.400 0.129 0.000 2.442 27 K HA -0.119 4.201 4.320 -0.001 0.000 0.198 27 K C 0.314 176.945 176.600 0.052 0.000 1.044 27 K CA 1.043 57.382 56.287 0.087 0.000 0.948 27 K CB 0.069 32.563 32.500 -0.010 0.000 0.762 27 K HN 0.340 nan 8.250 nan 0.000 0.472 28 D N 0.052 120.483 120.400 0.052 0.000 2.462 28 D HA 0.091 4.731 4.640 -0.001 0.000 0.221 28 D C -0.514 175.816 176.300 0.049 0.000 1.173 28 D CA -0.011 54.010 54.000 0.035 0.000 0.831 28 D CB 0.451 41.263 40.800 0.019 0.000 1.001 28 D HN 0.050 nan 8.370 nan 0.000 0.499 29 R N -0.640 119.904 120.500 0.072 0.000 3.641 29 R HA -0.133 4.207 4.340 -0.001 0.000 0.286 29 R C -0.580 175.767 176.300 0.078 0.000 1.153 29 R CA 0.192 56.338 56.100 0.076 0.000 0.775 29 R CB -2.317 28.011 30.300 0.047 0.000 1.215 29 R HN 0.037 nan 8.270 nan 0.000 0.474 30 V N 1.877 121.834 119.914 0.073 0.000 2.427 30 V HA 0.477 4.596 4.120 -0.001 0.000 0.286 30 V C 0.617 176.772 176.094 0.103 0.000 1.034 30 V CA -0.416 61.900 62.300 0.026 0.000 0.893 30 V CB 1.819 33.577 31.823 -0.109 0.000 0.982 30 V HN 0.154 nan 8.190 nan 0.000 0.452 31 I N 4.689 125.308 120.570 0.081 0.000 2.433 31 I HA 0.446 4.616 4.170 -0.001 0.000 0.292 31 I C -0.861 175.300 176.117 0.075 0.000 1.001 31 I CA -0.350 61.026 61.300 0.127 0.000 1.119 31 I CB 1.908 39.969 38.000 0.100 0.000 1.289 31 I HN 0.415 nan 8.210 nan 0.000 0.438 32 F N 6.212 126.146 119.950 -0.026 0.000 2.405 32 F HA 0.359 4.886 4.527 -0.001 0.000 0.355 32 F C -0.082 175.686 175.800 -0.054 0.000 1.121 32 F CA -0.521 57.459 58.000 -0.033 0.000 1.112 32 F CB 1.279 40.190 39.000 -0.148 0.000 1.126 32 F HN 0.266 nan 8.300 nan 0.000 0.481 33 L N 7.210 128.491 121.223 0.097 0.000 2.297 33 L HA 0.608 4.948 4.340 -0.001 0.000 0.277 33 L C -0.697 176.227 176.870 0.089 0.000 1.040 33 L CA -0.389 54.492 54.840 0.069 0.000 0.867 33 L CB 0.482 42.566 42.059 0.042 0.000 1.244 33 L HN 0.410 nan 8.230 nan 0.000 0.433 34 V N 2.024 121.993 119.914 0.091 0.000 3.130 34 V HA 1.075 5.194 4.120 -0.001 0.000 0.310 34 V C 0.369 176.506 176.094 0.071 0.000 1.158 34 V CA -0.019 62.343 62.300 0.104 0.000 1.029 34 V CB 1.041 32.958 31.823 0.157 0.000 1.057 34 V HN 1.046 nan 8.190 nan 0.000 0.436 35 G N 1.179 110.023 108.800 0.073 0.000 2.645 35 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.239 35 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.239 35 G C -0.445 174.487 174.900 0.053 0.000 1.331 35 G CA 0.099 45.235 45.100 0.060 0.000 0.890 35 G HN 1.198 nan 8.290 nan 0.000 0.572 36 Q N -0.382 119.447 119.800 0.049 0.000 2.311 36 Q HA 0.352 4.692 4.340 -0.001 0.000 0.272 36 Q C 0.622 176.649 176.000 0.046 0.000 1.012 36 Q CA -0.140 55.690 55.803 0.046 0.000 0.891 36 Q CB 1.315 30.079 28.738 0.044 0.000 1.201 36 Q HN 0.619 nan 8.270 nan 0.000 0.391 37 V N 4.366 124.305 119.914 0.041 0.000 2.415 37 V HA 0.008 4.128 4.120 -0.001 0.000 0.267 37 V C 0.258 176.378 176.094 0.043 0.000 1.042 37 V CA 0.102 62.426 62.300 0.039 0.000 1.000 37 V CB -0.079 31.762 31.823 0.031 0.000 1.015 37 V HN 0.737 nan 8.190 nan 0.000 0.478 38 E N 2.302 122.532 120.200 0.051 0.000 2.450 38 E HA 0.468 4.818 4.350 -0.001 0.000 0.272 38 E C 0.050 176.687 176.600 0.061 0.000 0.967 38 E CA -0.845 55.588 56.400 0.055 0.000 0.818 38 E CB 0.555 30.290 29.700 0.058 0.000 1.401 38 E HN 0.117 nan 8.360 nan 0.000 0.450 39 D N -0.569 119.869 120.400 0.064 0.000 2.123 39 D HA -0.114 4.526 4.640 -0.001 0.000 0.196 39 D C 0.466 176.803 176.300 0.062 0.000 0.992 39 D CA 1.606 55.640 54.000 0.057 0.000 0.833 39 D CB -0.506 40.327 40.800 0.054 0.000 0.954 39 D HN 0.562 nan 8.370 nan 0.000 0.455 43 N N 0.906 119.575 118.700 -0.051 0.000 2.166 43 N HA -0.062 4.678 4.740 -0.001 0.000 0.186 43 N C 1.700 177.164 175.510 -0.077 0.000 1.019 43 N CA 1.572 54.585 53.050 -0.063 0.000 0.856 43 N CB -0.387 38.051 38.487 -0.081 0.000 0.993 43 N HN 0.558 nan 8.380 nan 0.000 0.426 44 L N 0.766 121.912 121.223 -0.128 0.000 2.083 44 L HA -0.136 4.203 4.340 -0.001 0.000 0.209 44 L C 2.367 179.212 176.870 -0.040 0.000 1.083 44 L CA 1.031 55.806 54.840 -0.108 0.000 0.752 44 L CB -0.358 41.615 42.059 -0.143 0.000 0.899 44 L HN 0.137 nan 8.230 nan 0.000 0.433 45 A N 0.032 122.838 122.820 -0.023 0.000 1.897 45 A HA -0.126 4.194 4.320 -0.001 0.000 0.215 45 A C 2.149 179.751 177.584 0.029 0.000 1.181 45 A CA 1.118 53.161 52.037 0.011 0.000 0.620 45 A CB -0.498 18.511 19.000 0.015 0.000 0.821 45 A HN 0.331 nan 8.150 nan 0.000 0.443 46 I N -0.076 120.505 120.570 0.020 0.000 2.226 46 I HA -0.282 3.888 4.170 -0.001 0.000 0.245 46 I C 2.946 179.095 176.117 0.054 0.000 1.100 46 I CA 1.018 62.339 61.300 0.036 0.000 1.374 46 I CB -0.291 37.721 38.000 0.019 0.000 1.057 46 I HN 0.354 nan 8.210 nan 0.000 0.413 47 A N -0.020 122.822 122.820 0.036 0.000 1.902 47 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 47 A C 1.580 179.226 177.584 0.104 0.000 1.181 47 A CA 1.038 53.106 52.037 0.053 0.000 0.623 47 A CB -0.554 18.451 19.000 0.008 0.000 0.818 47 A HN 0.419 nan 8.150 nan 0.000 0.443 51 F N 1.951 121.924 119.950 0.038 0.000 2.113 51 F HA -0.055 4.472 4.527 -0.000 0.000 0.297 51 F C 1.976 177.796 175.800 0.032 0.000 1.103 51 F CA 1.921 59.941 58.000 0.035 0.000 1.248 51 F CB -0.063 38.959 39.000 0.037 0.000 0.999 51 F HN -0.092 nan 8.300 nan 0.000 0.475 52 L N 0.287 121.446 121.223 -0.107 0.000 2.083 52 L HA -0.192 4.148 4.340 -0.001 0.000 0.209 52 L C 2.560 179.317 176.870 -0.189 0.000 1.083 52 L CA 1.825 56.534 54.840 -0.218 0.000 0.752 52 L CB -0.870 41.184 42.059 -0.009 0.000 0.899 52 L HN 0.303 nan 8.230 nan 0.000 0.433 53 E N -0.117 120.023 120.200 -0.100 0.000 2.077 53 E HA -0.271 4.079 4.350 -0.001 0.000 0.193 53 E C 2.325 178.855 176.600 -0.117 0.000 0.989 53 E CA 1.501 57.848 56.400 -0.089 0.000 0.800 53 E CB 0.008 29.675 29.700 -0.054 0.000 0.746 53 E HN 0.341 nan 8.360 nan 0.000 0.452 54 S N 0.186 115.808 115.700 -0.131 0.000 2.370 54 S HA -0.193 4.276 4.470 -0.001 0.000 0.226 54 S C 1.848 176.333 174.600 -0.191 0.000 1.033 54 S CA 1.401 59.523 58.200 -0.131 0.000 1.011 54 S CB -0.291 62.855 63.200 -0.090 0.000 0.852 54 S HN 0.306 nan 8.310 nan 0.000 0.457 55 E N 0.995 120.993 120.200 -0.338 0.000 2.047 55 E HA 0.003 4.353 4.350 -0.001 0.000 0.191 55 E C 0.445 176.944 176.600 -0.168 0.000 0.987 55 E CA 0.757 56.978 56.400 -0.299 0.000 0.799 55 E CB -0.227 29.199 29.700 -0.456 0.000 0.752 55 E HN 0.483 nan 8.360 nan 0.000 0.449 56 N N -0.827 117.783 118.700 -0.149 0.000 2.655 56 N HA 0.080 4.819 4.740 -0.001 0.000 0.277 56 N C -2.509 172.951 175.510 -0.083 0.000 1.177 56 N CA -1.330 51.663 53.050 -0.094 0.000 0.882 56 N CB 1.624 40.066 38.487 -0.075 0.000 1.481 56 N HN -0.258 nan 8.380 nan 0.000 0.547 57 P HA 0.069 nan 4.420 nan 0.000 0.242 57 P C 0.038 177.303 177.300 -0.058 0.000 1.197 57 P CA 0.670 63.727 63.100 -0.072 0.000 0.765 57 P CB 0.594 32.250 31.700 -0.073 0.000 0.936 58 N N -0.452 118.220 118.700 -0.048 0.000 2.332 58 N HA 0.070 4.809 4.740 -0.001 0.000 0.190 58 N C 0.535 176.029 175.510 -0.026 0.000 1.117 58 N CA 0.131 53.160 53.050 -0.036 0.000 0.883 58 N CB 0.640 39.108 38.487 -0.031 0.000 1.089 58 N HN 0.254 nan 8.380 nan 0.000 0.480 59 K N 1.632 122.016 120.400 -0.026 0.000 2.185 59 K HA 0.137 4.456 4.320 -0.001 0.000 0.271 59 K C -0.543 176.053 176.600 -0.007 0.000 1.013 59 K CA -0.553 55.726 56.287 -0.014 0.000 0.943 59 K CB 0.846 33.337 32.500 -0.014 0.000 0.998 59 K HN -0.069 nan 8.250 nan 0.000 0.468 60 D N 1.585 121.990 120.400 0.008 0.000 2.443 60 D HA 0.018 4.658 4.640 -0.001 0.000 0.234 60 D C 0.058 176.374 176.300 0.027 0.000 1.172 60 D CA 0.471 54.483 54.000 0.020 0.000 0.878 60 D CB 0.465 41.288 40.800 0.038 0.000 1.204 60 D HN 0.253 nan 8.370 nan 0.000 0.453 61 I N 1.950 122.540 120.570 0.033 0.000 2.412 61 I HA 0.185 4.355 4.170 -0.001 0.000 0.296 61 I C 0.133 176.295 176.117 0.075 0.000 0.987 61 I CA -0.766 60.564 61.300 0.049 0.000 1.180 61 I CB 1.105 39.129 38.000 0.040 0.000 1.340 61 I HN 0.039 nan 8.210 nan 0.000 0.455 62 N N 6.510 125.274 118.700 0.107 0.000 2.469 62 N HA 0.317 5.057 4.740 -0.001 0.000 0.253 62 N C -1.126 174.501 175.510 0.195 0.000 0.970 62 N CA -0.555 52.599 53.050 0.174 0.000 0.940 62 N CB 2.468 41.114 38.487 0.265 0.000 1.128 62 N HN 0.308 nan 8.380 nan 0.000 0.503 63 L N 4.166 125.482 121.223 0.155 0.000 2.262 63 L HA 0.375 4.714 4.340 -0.001 0.000 0.288 63 L C -1.318 175.624 176.870 0.120 0.000 1.035 63 L CA -0.534 54.374 54.840 0.113 0.000 0.820 63 L CB -0.043 42.043 42.059 0.046 0.000 1.204 63 L HN 0.325 nan 8.230 nan 0.000 0.424 64 Y N 5.699 125.854 120.300 -0.243 0.000 2.320 64 Y HA 0.545 5.095 4.550 -0.001 0.000 0.334 64 Y C 0.131 175.892 175.900 -0.232 0.000 1.055 64 Y CA -0.796 57.108 58.100 -0.326 0.000 1.143 64 Y CB 1.185 39.198 38.460 -0.745 0.000 1.193 64 Y HN 0.389 nan 8.280 nan 0.000 0.477 65 I N 3.655 124.212 120.570 -0.022 0.000 2.436 65 I HA 0.311 4.480 4.170 -0.001 0.000 0.289 65 I C -0.566 175.577 176.117 0.043 0.000 1.010 65 I CA -0.763 60.544 61.300 0.012 0.000 1.098 65 I CB 1.843 39.838 38.000 -0.009 0.000 1.266 65 I HN 0.514 nan 8.210 nan 0.000 0.434 66 N N 3.752 122.499 118.700 0.078 0.000 2.710 66 N HA 0.196 4.935 4.740 -0.001 0.000 0.244 66 N C -1.643 173.916 175.510 0.082 0.000 1.321 66 N CA -0.097 53.008 53.050 0.092 0.000 0.758 66 N CB 1.332 39.905 38.487 0.142 0.000 1.284 66 N HN 0.507 nan 8.380 nan 0.000 0.530 67 S N 2.994 118.728 115.700 0.057 0.000 2.779 67 S HA 0.513 4.983 4.470 -0.001 0.000 0.293 67 S C -2.246 172.378 174.600 0.041 0.000 1.150 67 S CA -1.187 57.042 58.200 0.048 0.000 1.057 67 S CB 1.269 64.490 63.200 0.034 0.000 1.021 67 S HN 0.335 nan 8.310 nan 0.000 0.485 68 P HA 0.312 nan 4.420 nan 0.000 0.255 68 P C 0.586 177.918 177.300 0.053 0.000 1.248 68 P CA 0.317 63.452 63.100 0.058 0.000 0.807 68 P CB 0.206 31.947 31.700 0.068 0.000 1.150 69 G N -2.064 106.761 108.800 0.043 0.000 2.430 69 G HA2 0.543 4.503 3.960 -0.001 0.000 0.300 69 G HA3 0.543 4.503 3.960 -0.001 0.000 0.300 69 G C -0.988 173.938 174.900 0.043 0.000 1.330 69 G CA -0.075 45.054 45.100 0.050 0.000 0.813 69 G HN 0.298 nan 8.290 nan 0.000 0.487 70 G N -1.916 106.918 108.800 0.056 0.000 2.355 70 G HA2 0.562 4.522 3.960 -0.001 0.000 0.619 70 G HA3 0.562 4.522 3.960 -0.001 0.000 0.619 70 G C -0.289 174.645 174.900 0.057 0.000 1.337 70 G CA 0.335 45.465 45.100 0.050 0.000 0.993 70 G HN 2.212 nan 8.290 nan 0.000 0.599 71 A N -0.544 122.306 122.820 0.050 0.000 2.309 71 A HA 0.709 5.029 4.320 -0.001 0.000 0.298 71 A C 1.477 179.085 177.584 0.040 0.000 1.165 71 A CA 0.356 52.424 52.037 0.052 0.000 0.821 71 A CB 1.393 20.420 19.000 0.045 0.000 1.102 71 A HN 1.713 nan 8.150 nan 0.000 0.500 72 V N 2.420 122.359 119.914 0.040 0.000 2.490 72 V HA -0.216 3.904 4.120 -0.001 0.000 0.250 72 V C 2.815 178.919 176.094 0.017 0.000 1.061 72 V CA 2.713 65.023 62.300 0.018 0.000 1.064 72 V CB -1.158 30.673 31.823 0.014 0.000 0.670 72 V HN 1.107 nan 8.190 nan 0.000 0.461 73 T N -2.970 111.599 114.554 0.026 0.000 2.788 73 T HA -0.186 4.163 4.350 -0.001 0.000 0.268 73 T C 1.982 176.700 174.700 0.029 0.000 1.044 73 T CA 1.787 63.903 62.100 0.026 0.000 1.139 73 T CB -0.418 68.469 68.868 0.031 0.000 0.867 73 T HN 0.396 nan 8.240 nan 0.000 0.454 74 S N 1.726 117.446 115.700 0.032 0.000 2.368 74 S HA 0.371 4.840 4.470 -0.001 0.000 0.224 74 S C 1.626 176.248 174.600 0.036 0.000 1.029 74 S CA 0.419 58.639 58.200 0.034 0.000 0.988 74 S CB -0.679 62.543 63.200 0.036 0.000 0.838 74 S HN 0.910 nan 8.310 nan 0.000 0.462 78 I N -0.305 120.305 120.570 0.067 0.000 2.252 78 I HA -0.200 3.970 4.170 -0.001 0.000 0.245 78 I C 2.369 178.528 176.117 0.070 0.000 1.102 78 I CA 2.140 63.475 61.300 0.058 0.000 1.385 78 I CB -0.435 37.597 38.000 0.053 0.000 1.064 78 I HN 0.590 nan 8.210 nan 0.000 0.414 79 Y N 2.279 122.581 120.300 0.003 0.000 2.097 79 Y HA -0.346 4.204 4.550 -0.001 0.000 0.282 79 Y C 2.210 178.127 175.900 0.029 0.000 1.152 79 Y CA 2.023 60.124 58.100 0.002 0.000 1.136 79 Y CB -0.314 38.144 38.460 -0.004 0.000 0.975 79 Y HN 0.165 nan 8.280 nan 0.000 0.498 80 D N -0.212 120.258 120.400 0.117 0.000 2.117 80 D HA -0.104 4.536 4.640 -0.001 0.000 0.197 80 D C 1.089 177.389 176.300 -0.001 0.000 0.987 80 D CA 1.446 55.470 54.000 0.040 0.000 0.829 80 D CB -0.676 40.177 40.800 0.087 0.000 0.961 80 D HN 0.306 nan 8.370 nan 0.000 0.460 84 F N 3.623 123.526 119.950 -0.079 0.000 2.149 84 F HA 0.067 4.594 4.527 -0.001 0.000 0.294 84 F C 1.182 176.962 175.800 -0.032 0.000 1.095 84 F CA 0.795 58.770 58.000 -0.040 0.000 1.276 84 F CB 0.296 39.279 39.000 -0.027 0.000 1.023 84 F HN -0.135 nan 8.300 nan 0.000 0.480 85 V N 0.346 120.216 119.914 -0.073 0.000 2.843 85 V HA 0.057 4.177 4.120 -0.001 0.000 0.305 85 V C 1.430 177.423 176.094 -0.168 0.000 1.065 85 V CA -0.481 61.713 62.300 -0.177 0.000 1.116 85 V CB 1.002 32.807 31.823 -0.030 0.000 0.968 85 V HN 0.423 nan 8.190 nan 0.000 0.487 86 K N 2.398 122.691 120.400 -0.178 0.000 2.148 86 K HA 0.091 4.411 4.320 -0.001 0.000 0.204 86 K C -1.323 175.229 176.600 -0.080 0.000 1.050 86 K CA 0.299 56.507 56.287 -0.131 0.000 0.942 86 K CB -0.912 31.511 32.500 -0.128 0.000 0.724 86 K HN 0.705 nan 8.250 nan 0.000 0.446 87 P HA 0.007 nan 4.420 nan 0.000 0.269 87 P C -1.068 176.215 177.300 -0.028 0.000 1.209 87 P CA 0.028 63.105 63.100 -0.039 0.000 0.776 87 P CB 0.502 32.183 31.700 -0.031 0.000 0.876 88 D N 0.929 121.320 120.400 -0.015 0.000 2.455 88 D HA 0.090 4.730 4.640 -0.001 0.000 0.241 88 D C -0.371 175.931 176.300 0.002 0.000 1.138 88 D CA 0.414 54.411 54.000 -0.005 0.000 0.877 88 D CB 0.311 41.115 40.800 0.007 0.000 1.187 88 D HN -0.073 nan 8.370 nan 0.000 0.451 89 V N 4.141 124.053 119.914 -0.004 0.000 2.311 89 V HA 0.236 4.356 4.120 -0.001 0.000 0.275 89 V C 0.578 176.677 176.094 0.009 0.000 1.022 89 V CA -0.812 61.490 62.300 0.004 0.000 0.830 89 V CB 0.944 32.758 31.823 -0.015 0.000 1.012 89 V HN 0.362 nan 8.190 nan 0.000 0.452 90 R N 3.525 124.049 120.500 0.040 0.000 2.389 90 R HA 0.441 4.780 4.340 -0.001 0.000 0.295 90 R C 0.054 176.379 176.300 0.041 0.000 1.075 90 R CA -0.068 56.067 56.100 0.058 0.000 1.005 90 R CB 0.881 31.253 30.300 0.120 0.000 0.987 90 R HN 0.804 nan 8.270 nan 0.000 0.452 91 T N 2.679 117.233 114.554 -0.000 0.000 2.797 91 T HA 0.483 4.833 4.350 -0.001 0.000 0.279 91 T C -0.737 173.935 174.700 -0.047 0.000 0.991 91 T CA -0.982 61.097 62.100 -0.035 0.000 0.979 91 T CB 1.534 70.365 68.868 -0.061 0.000 0.943 91 T HN 0.390 nan 8.240 nan 0.000 0.444 92 L N 3.113 124.258 121.223 -0.130 0.000 2.381 92 L HA 0.674 5.013 4.340 -0.001 0.000 0.274 92 L C -0.609 176.153 176.870 -0.181 0.000 0.988 92 L CA -0.899 53.833 54.840 -0.181 0.000 0.824 92 L CB 1.597 43.408 42.059 -0.412 0.000 1.263 92 L HN 1.076 nan 8.230 nan 0.000 0.410 93 C N 6.482 125.720 119.300 -0.102 0.000 2.225 93 C HA 0.403 4.863 4.460 -0.001 0.000 0.328 93 C C 1.705 176.674 174.990 -0.035 0.000 1.187 93 C CA -0.598 58.384 59.018 -0.060 0.000 1.665 93 C CB -1.377 26.341 27.740 -0.037 0.000 2.253 93 C HN 0.926 nan 8.230 nan 0.000 0.497 94 I N 4.135 124.694 120.570 -0.017 0.000 2.252 94 I HA 0.078 4.248 4.170 -0.001 0.000 0.245 94 I C 2.039 178.201 176.117 0.076 0.000 1.102 94 I CA 2.007 63.335 61.300 0.046 0.000 1.385 94 I CB -0.262 37.804 38.000 0.110 0.000 1.064 94 I HN 0.881 nan 8.210 nan 0.000 0.414 95 G N -0.751 108.093 108.800 0.074 0.000 2.553 95 G HA2 0.224 4.184 3.960 -0.001 0.000 0.190 95 G HA3 0.224 4.184 3.960 -0.001 0.000 0.190 95 G C 0.122 175.062 174.900 0.068 0.000 1.217 95 G CA -0.113 45.036 45.100 0.081 0.000 0.654 95 G HN 0.204 nan 8.290 nan 0.000 0.727 96 Q N -0.105 119.733 119.800 0.064 0.000 2.353 96 Q HA 0.706 5.045 4.340 -0.001 0.000 0.268 96 Q C -1.144 174.877 176.000 0.034 0.000 1.045 96 Q CA -0.645 55.193 55.803 0.058 0.000 0.811 96 Q CB 2.659 31.438 28.738 0.069 0.000 1.305 96 Q HN 0.407 nan 8.270 nan 0.000 0.447 97 A N 1.524 124.354 122.820 0.016 0.000 2.893 97 A HA 0.722 5.041 4.320 -0.001 0.000 0.333 97 A C -0.437 177.117 177.584 -0.051 0.000 1.152 97 A CA -0.406 51.621 52.037 -0.017 0.000 0.782 97 A CB 0.289 19.270 19.000 -0.030 0.000 1.108 97 A HN 0.744 nan 8.150 nan 0.000 0.469 98 A N 0.755 123.543 122.820 -0.054 0.000 2.280 98 A HA 0.578 4.897 4.320 -0.001 0.000 0.268 98 A C 1.770 179.234 177.584 -0.199 0.000 1.111 98 A CA 0.535 52.498 52.037 -0.122 0.000 0.814 98 A CB -0.050 18.913 19.000 -0.061 0.000 1.093 98 A HN 1.154 nan 8.150 nan 0.000 0.498 99 S N -0.432 115.035 115.700 -0.389 0.000 2.389 99 S HA -0.272 4.198 4.470 -0.001 0.000 0.229 99 S C 2.149 176.621 174.600 -0.212 0.000 1.048 99 S CA 2.634 60.566 58.200 -0.447 0.000 1.117 99 S CB -0.777 61.880 63.200 -0.906 0.000 1.020 99 S HN 1.297 nan 8.310 nan 0.000 0.430 100 A N 0.649 123.389 122.820 -0.133 0.000 1.892 100 A HA 0.008 4.328 4.320 -0.001 0.000 0.218 100 A C 2.393 179.949 177.584 -0.046 0.000 1.188 100 A CA 2.120 54.122 52.037 -0.059 0.000 0.631 100 A CB -1.651 17.340 19.000 -0.015 0.000 0.822 100 A HN 0.689 nan 8.150 nan 0.000 0.447 101 G N -0.955 107.818 108.800 -0.046 0.000 2.443 101 G HA2 0.061 4.021 3.960 -0.001 0.000 0.219 101 G HA3 0.061 4.021 3.960 -0.001 0.000 0.219 101 G C 1.639 176.511 174.900 -0.047 0.000 1.131 101 G CA 1.318 46.399 45.100 -0.031 0.000 0.775 101 G HN 0.816 nan 8.290 nan 0.000 0.547 102 A N 0.461 123.233 122.820 -0.079 0.000 1.930 102 A HA 0.128 4.448 4.320 -0.001 0.000 0.217 102 A C 2.291 179.833 177.584 -0.070 0.000 1.175 102 A CA 1.491 53.477 52.037 -0.085 0.000 0.627 102 A CB -0.371 18.555 19.000 -0.124 0.000 0.815 102 A HN 0.423 nan 8.150 nan 0.000 0.443 103 L N 0.139 121.318 121.223 -0.073 0.000 1.990 103 L HA -0.181 4.159 4.340 -0.001 0.000 0.213 103 L C 2.292 179.153 176.870 -0.014 0.000 1.072 103 L CA 1.969 56.771 54.840 -0.063 0.000 0.755 103 L CB -0.608 41.407 42.059 -0.073 0.000 0.889 103 L HN 0.420 nan 8.230 nan 0.000 0.432 104 L N -1.401 119.827 121.223 0.009 0.000 2.017 104 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 104 L C 2.542 179.401 176.870 -0.019 0.000 1.073 104 L CA 1.132 55.992 54.840 0.032 0.000 0.745 104 L CB -0.895 41.179 42.059 0.024 0.000 0.894 104 L HN 0.374 nan 8.230 nan 0.000 0.432 105 L N 0.712 121.913 121.223 -0.037 0.000 1.990 105 L HA -0.208 4.132 4.340 -0.001 0.000 0.213 105 L C 2.621 179.445 176.870 -0.077 0.000 1.072 105 L CA 2.220 57.024 54.840 -0.059 0.000 0.755 105 L CB -0.792 41.232 42.059 -0.058 0.000 0.889 105 L HN 0.165 nan 8.230 nan 0.000 0.432 106 A N -0.918 121.860 122.820 -0.070 0.000 2.015 106 A HA 0.019 4.338 4.320 -0.001 0.000 0.219 106 A C 2.072 179.537 177.584 -0.198 0.000 1.163 106 A CA 1.220 53.215 52.037 -0.070 0.000 0.646 106 A CB -1.294 17.698 19.000 -0.013 0.000 0.806 106 A HN 0.561 nan 8.150 nan 0.000 0.448 107 G N -0.412 108.243 108.800 -0.243 0.000 3.233 107 G HA2 0.405 4.365 3.960 -0.001 0.000 0.227 107 G HA3 0.405 4.365 3.960 -0.001 0.000 0.227 107 G C 0.708 175.434 174.900 -0.291 0.000 1.175 107 G CA 0.429 45.246 45.100 -0.471 0.000 0.781 107 G HN 0.682 nan 8.290 nan 0.000 0.542 108 G N -0.208 108.491 108.800 -0.168 0.000 2.634 108 G HA2 0.494 4.454 3.960 -0.001 0.000 0.255 108 G HA3 0.494 4.454 3.960 -0.001 0.000 0.255 108 G C 0.497 175.365 174.900 -0.055 0.000 1.205 108 G CA 0.129 45.170 45.100 -0.099 0.000 0.884 108 G HN 0.531 nan 8.290 nan 0.000 0.549 109 A N 0.240 123.043 122.820 -0.027 0.000 2.498 109 A HA 0.303 4.622 4.320 -0.001 0.000 0.239 109 A C 0.787 178.374 177.584 0.004 0.000 1.068 109 A CA -0.024 52.017 52.037 0.005 0.000 0.766 109 A CB 0.047 19.051 19.000 0.006 0.000 1.003 109 A HN 0.638 nan 8.150 nan 0.000 0.497 110 K N 1.085 121.503 120.400 0.031 0.000 2.504 110 K HA 0.196 4.515 4.320 -0.001 0.000 0.278 110 K C 1.289 177.887 176.600 -0.004 0.000 1.025 110 K CA 1.176 57.474 56.287 0.019 0.000 1.093 110 K CB -0.081 32.434 32.500 0.025 0.000 0.873 110 K HN 1.480 nan 8.250 nan 0.000 0.483 111 G N 2.980 111.761 108.800 -0.032 0.000 2.205 111 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.261 111 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.261 111 G C 0.283 175.151 174.900 -0.054 0.000 0.980 111 G CA 0.351 45.434 45.100 -0.028 0.000 0.632 111 G HN 0.614 nan 8.290 nan 0.000 0.533 112 K N 0.217 120.555 120.400 -0.103 0.000 2.896 112 K HA 0.328 4.648 4.320 -0.001 0.000 0.210 112 K C 0.441 176.819 176.600 -0.370 0.000 1.116 112 K CA -0.349 55.880 56.287 -0.097 0.000 1.050 112 K CB 0.726 33.263 32.500 0.061 0.000 0.812 112 K HN 0.272 nan 8.250 nan 0.000 0.462 113 R N 1.025 121.131 120.500 -0.658 0.000 2.445 113 R HA 0.419 4.758 4.340 -0.001 0.000 0.308 113 R C -0.495 175.283 176.300 -0.870 0.000 0.961 113 R CA -0.623 55.152 56.100 -0.541 0.000 0.862 113 R CB 1.225 31.365 30.300 -0.267 0.000 1.144 113 R HN 0.163 nan 8.270 nan 0.000 0.447 114 H N 0.254 119.209 119.070 -0.190 0.000 3.008 114 H HA 0.484 5.040 4.556 -0.001 0.000 0.354 114 H C -0.643 174.539 175.328 -0.244 0.000 1.252 114 H CA -0.918 54.933 56.048 -0.327 0.000 1.117 114 H CB 1.977 31.396 29.762 -0.570 0.000 1.857 114 H HN 0.815 nan 8.280 nan 0.000 0.547 115 C N 0.380 119.609 119.300 -0.119 0.000 3.285 115 C HA 0.756 5.216 4.460 -0.001 0.000 0.320 115 C C -0.473 174.483 174.990 -0.055 0.000 1.411 115 C CA -0.935 58.039 59.018 -0.072 0.000 1.429 115 C CB 0.580 28.287 27.740 -0.055 0.000 1.812 115 C HN 0.673 nan 8.230 nan 0.000 0.454 116 L N 1.077 122.299 121.223 -0.002 0.000 2.431 116 L HA 0.415 4.755 4.340 -0.001 0.000 0.260 116 L C -1.420 175.435 176.870 -0.025 0.000 1.098 116 L CA -1.729 53.128 54.840 0.028 0.000 0.800 116 L CB 1.237 43.337 42.059 0.069 0.000 1.210 116 L HN 0.464 nan 8.230 nan 0.000 0.465 117 P HA -0.117 nan 4.420 nan 0.000 0.218 117 P C 0.467 177.533 177.300 -0.391 0.000 1.149 117 P CA 1.496 64.445 63.100 -0.251 0.000 0.817 117 P CB 0.126 31.621 31.700 -0.343 0.000 0.785 118 H N -2.315 116.768 119.070 0.022 0.000 2.505 118 H HA 0.288 4.844 4.556 -0.000 0.000 0.286 118 H C 0.328 175.668 175.328 0.019 0.000 1.072 118 H CA -0.271 55.788 56.048 0.017 0.000 1.141 118 H CB -0.127 29.646 29.762 0.019 0.000 1.550 118 H HN -0.033 nan 8.280 nan 0.000 0.547 119 S N 0.396 116.139 115.700 0.071 0.000 2.573 119 S HA 0.125 4.595 4.470 -0.001 0.000 0.277 119 S C 0.494 175.127 174.600 0.055 0.000 1.346 119 S CA -0.287 57.948 58.200 0.058 0.000 1.034 119 S CB 1.066 64.280 63.200 0.023 0.000 0.879 119 S HN 0.377 nan 8.310 nan 0.000 0.528 120 S N 1.927 117.667 115.700 0.066 0.000 2.640 120 S HA 0.559 5.029 4.470 -0.001 0.000 0.320 120 S C -0.451 174.197 174.600 0.080 0.000 1.097 120 S CA -0.687 57.567 58.200 0.091 0.000 1.092 120 S CB 0.170 63.443 63.200 0.122 0.000 0.988 120 S HN 0.415 nan 8.310 nan 0.000 0.470 124 H N 2.533 121.541 119.070 -0.103 0.000 3.014 124 H HA 0.444 4.999 4.556 -0.001 0.000 0.337 124 H C -1.764 173.527 175.328 -0.062 0.000 1.320 124 H CA -1.021 54.978 56.048 -0.081 0.000 1.128 124 H CB 1.707 31.418 29.762 -0.085 0.000 1.862 124 H HN 0.841 nan 8.280 nan 0.000 0.536 125 Q N 1.333 121.244 119.800 0.186 0.000 2.417 125 Q HA 0.365 4.705 4.340 -0.001 0.000 0.241 125 Q C 0.314 176.388 176.000 0.124 0.000 1.008 125 Q CA -0.702 55.159 55.803 0.097 0.000 0.901 125 Q CB 1.368 30.121 28.738 0.025 0.000 1.259 125 Q HN 0.509 nan 8.270 nan 0.000 0.489 126 V N 0.588 120.545 119.914 0.072 0.000 2.763 126 V HA 0.219 4.339 4.120 -0.001 0.000 0.306 126 V C -0.215 175.889 176.094 0.016 0.000 1.059 126 V CA -0.335 62.001 62.300 0.060 0.000 1.138 126 V CB -0.172 31.671 31.823 0.035 0.000 0.940 126 V HN 0.683 nan 8.190 nan 0.000 0.489 127 L N 4.829 126.059 121.223 0.012 0.000 2.344 127 L HA 0.974 5.314 4.340 -0.001 0.000 0.272 127 L C 0.759 177.638 176.870 0.014 0.000 1.035 127 L CA 0.264 55.096 54.840 -0.013 0.000 0.807 127 L CB 1.540 43.578 42.059 -0.035 0.000 1.237 127 L HN 1.073 nan 8.230 nan 0.000 0.442 128 G N -0.167 108.642 108.800 0.015 0.000 2.578 128 G HA2 0.719 4.679 3.960 -0.001 0.000 0.302 128 G HA3 0.719 4.679 3.960 -0.001 0.000 0.302 128 G C -1.129 173.792 174.900 0.035 0.000 1.243 128 G CA -0.089 45.032 45.100 0.034 0.000 0.843 128 G HN 0.956 nan 8.290 nan 0.000 0.486 129 G N -2.027 106.809 108.800 0.060 0.000 2.368 129 G HA2 0.582 4.541 3.960 -0.001 0.000 0.303 129 G HA3 0.582 4.541 3.960 -0.001 0.000 0.303 129 G C -2.259 172.704 174.900 0.106 0.000 1.590 129 G CA -0.072 45.064 45.100 0.061 0.000 0.938 129 G HN 1.719 nan 8.290 nan 0.000 0.675 130 Y N 0.186 120.444 120.300 -0.069 0.000 2.558 130 Y HA 0.749 5.299 4.550 -0.000 0.000 0.333 130 Y C -0.990 174.853 175.900 -0.096 0.000 1.125 130 Y CA -0.766 57.252 58.100 -0.137 0.000 1.039 130 Y CB 2.363 40.691 38.460 -0.221 0.000 1.331 130 Y HN 0.751 nan 8.280 nan 0.000 0.456 131 Q N 3.593 122.872 119.800 -0.868 0.000 2.304 131 Q HA 0.703 5.043 4.340 -0.001 0.000 0.270 131 Q C -0.801 174.824 176.000 -0.625 0.000 1.035 131 Q CA -0.156 55.353 55.803 -0.491 0.000 0.781 131 Q CB 1.966 30.509 28.738 -0.326 0.000 1.261 131 Q HN 1.103 nan 8.270 nan 0.000 0.444 132 G N 2.109 110.819 108.800 -0.151 0.000 2.399 132 G HA2 0.014 3.974 3.960 -0.001 0.000 0.256 132 G HA3 0.014 3.974 3.960 -0.001 0.000 0.256 132 G C -1.418 173.555 174.900 0.122 0.000 1.236 132 G CA -0.860 44.249 45.100 0.016 0.000 0.914 132 G HN 0.531 nan 8.290 nan 0.000 0.482 133 Q N 0.129 120.020 119.800 0.152 0.000 2.392 133 Q HA 0.376 4.716 4.340 -0.001 0.000 0.262 133 Q C 1.709 177.779 176.000 0.116 0.000 1.003 133 Q CA 0.269 56.136 55.803 0.107 0.000 0.888 133 Q CB 1.263 30.053 28.738 0.087 0.000 1.260 133 Q HN 0.836 nan 8.270 nan 0.000 0.435 134 G N 1.488 110.333 108.800 0.074 0.000 2.529 134 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.219 134 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.219 134 G C 1.228 176.158 174.900 0.050 0.000 1.177 134 G CA 1.618 46.753 45.100 0.059 0.000 0.773 134 G HN 0.629 nan 8.290 nan 0.000 0.573 135 T N 0.942 115.520 114.554 0.040 0.000 2.684 135 T HA -0.117 4.233 4.350 -0.001 0.000 0.267 135 T C 2.025 176.731 174.700 0.011 0.000 1.036 135 T CA 1.584 63.696 62.100 0.021 0.000 1.148 135 T CB -0.326 68.553 68.868 0.019 0.000 0.863 135 T HN 0.249 nan 8.240 nan 0.000 0.436 136 D N 0.816 121.241 120.400 0.042 0.000 2.117 136 D HA 0.003 4.643 4.640 -0.001 0.000 0.198 136 D C 2.124 178.366 176.300 -0.098 0.000 0.982 136 D CA 0.714 54.718 54.000 0.007 0.000 0.828 136 D CB -0.349 40.538 40.800 0.144 0.000 0.967 136 D HN 0.370 nan 8.370 nan 0.000 0.464 137 I N 1.205 121.794 120.570 0.033 0.000 2.208 137 I HA -0.287 3.883 4.170 -0.001 0.000 0.245 137 I C 2.405 178.522 176.117 0.000 0.000 1.097 137 I CA 1.030 62.363 61.300 0.054 0.000 1.363 137 I CB -0.149 37.929 38.000 0.131 0.000 1.051 137 I HN -0.057 nan 8.210 nan 0.000 0.413 138 Q N 0.334 120.130 119.800 -0.006 0.000 2.119 138 Q HA -0.110 4.229 4.340 -0.001 0.000 0.201 138 Q C 2.300 178.265 176.000 -0.058 0.000 0.972 138 Q CA 1.534 57.325 55.803 -0.020 0.000 0.847 138 Q CB -0.324 28.405 28.738 -0.015 0.000 0.903 138 Q HN 0.578 nan 8.270 nan 0.000 0.433 139 I N 0.163 120.672 120.570 -0.101 0.000 2.202 139 I HA -0.266 3.904 4.170 -0.001 0.000 0.242 139 I C 2.338 178.301 176.117 -0.256 0.000 1.091 139 I CA 1.113 62.302 61.300 -0.185 0.000 1.368 139 I CB -0.314 37.540 38.000 -0.243 0.000 1.058 139 I HN 0.280 nan 8.210 nan 0.000 0.410 140 H N 0.335 119.249 119.070 -0.261 0.000 2.428 140 H HA -0.008 4.548 4.556 -0.000 0.000 0.296 140 H C 2.349 177.610 175.328 -0.111 0.000 1.062 140 H CA 1.319 57.229 56.048 -0.231 0.000 1.350 140 H CB -0.025 29.487 29.762 -0.417 0.000 1.403 140 H HN 0.355 nan 8.280 nan 0.000 0.533 141 A N 1.666 124.497 122.820 0.018 0.000 1.908 141 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 141 A C 2.352 179.930 177.584 -0.010 0.000 1.181 141 A CA 1.610 53.656 52.037 0.015 0.000 0.627 141 A CB -0.320 18.689 19.000 0.014 0.000 0.818 141 A HN 0.302 nan 8.150 nan 0.000 0.445 142 K N -1.197 119.181 120.400 -0.037 0.000 2.097 142 K HA -0.179 4.141 4.320 -0.001 0.000 0.205 142 K C 2.374 178.948 176.600 -0.044 0.000 1.050 142 K CA 1.524 57.786 56.287 -0.042 0.000 0.938 142 K CB -0.095 32.371 32.500 -0.056 0.000 0.718 142 K HN 0.490 nan 8.250 nan 0.000 0.442 143 Q N 0.657 120.419 119.800 -0.064 0.000 2.119 143 Q HA -0.088 4.252 4.340 -0.001 0.000 0.201 143 Q C 1.749 177.738 176.000 -0.020 0.000 0.972 143 Q CA 1.868 57.636 55.803 -0.057 0.000 0.847 143 Q CB -0.350 28.329 28.738 -0.098 0.000 0.903 143 Q HN 0.127 nan 8.270 nan 0.000 0.433 144 T N 0.356 114.910 114.554 0.000 0.000 2.746 144 T HA -0.189 4.161 4.350 -0.001 0.000 0.267 144 T C 1.496 176.198 174.700 0.003 0.000 1.039 144 T CA 1.479 63.587 62.100 0.015 0.000 1.142 144 T CB -0.246 68.641 68.868 0.031 0.000 0.866 144 T HN 0.335 nan 8.240 nan 0.000 0.444 145 Q N 1.478 121.275 119.800 -0.005 0.000 2.084 145 Q HA -0.072 4.268 4.340 -0.001 0.000 0.202 145 Q C 2.220 178.212 176.000 -0.013 0.000 0.978 145 Q CA 1.679 57.477 55.803 -0.009 0.000 0.844 145 Q CB -0.299 28.432 28.738 -0.012 0.000 0.898 145 Q HN 0.543 nan 8.270 nan 0.000 0.426 146 R N -0.928 119.561 120.500 -0.017 0.000 2.081 146 R HA -0.089 4.251 4.340 -0.001 0.000 0.235 146 R C 1.931 178.221 176.300 -0.017 0.000 1.131 146 R CA 1.618 57.707 56.100 -0.019 0.000 0.960 146 R CB -0.359 29.927 30.300 -0.024 0.000 0.856 146 R HN 0.225 nan 8.270 nan 0.000 0.436 147 V N 0.563 120.470 119.914 -0.012 0.000 2.427 147 V HA -0.208 3.911 4.120 -0.001 0.000 0.248 147 V C 2.424 178.510 176.094 -0.014 0.000 1.051 147 V CA 1.997 64.290 62.300 -0.010 0.000 1.048 147 V CB -0.386 31.437 31.823 0.000 0.000 0.666 147 V HN 0.507 nan 8.190 nan 0.000 0.456 148 S N -0.193 115.502 115.700 -0.009 0.000 2.382 148 S HA -0.239 4.231 4.470 -0.001 0.000 0.228 148 S C 1.741 176.330 174.600 -0.018 0.000 1.027 148 S CA 1.897 60.092 58.200 -0.009 0.000 0.991 148 S CB -0.408 62.790 63.200 -0.005 0.000 0.823 148 S HN 0.647 nan 8.310 nan 0.000 0.469 149 D N 0.975 121.364 120.400 -0.019 0.000 2.144 149 D HA -0.061 4.579 4.640 -0.001 0.000 0.200 149 D C 2.266 178.548 176.300 -0.030 0.000 0.978 149 D CA 0.995 54.981 54.000 -0.022 0.000 0.833 149 D CB -0.482 40.306 40.800 -0.020 0.000 0.961 149 D HN 0.579 nan 8.370 nan 0.000 0.470 150 Q N -0.090 119.690 119.800 -0.032 0.000 2.061 150 Q HA -0.144 4.195 4.340 -0.001 0.000 0.204 150 Q C 2.220 178.178 176.000 -0.070 0.000 0.984 150 Q CA 0.697 56.473 55.803 -0.046 0.000 0.846 150 Q CB -0.177 28.536 28.738 -0.042 0.000 0.902 150 Q HN 0.185 nan 8.270 nan 0.000 0.421 151 L N 1.451 122.635 121.223 -0.065 0.000 2.012 151 L HA -0.232 4.107 4.340 -0.001 0.000 0.210 151 L C 1.633 178.463 176.870 -0.066 0.000 1.073 151 L CA 1.811 56.604 54.840 -0.079 0.000 0.748 151 L CB -0.578 41.450 42.059 -0.052 0.000 0.891 151 L HN 0.169 nan 8.230 nan 0.000 0.431 152 N N -0.296 118.377 118.700 -0.044 0.000 2.120 152 N HA -0.207 4.533 4.740 -0.001 0.000 0.188 152 N C 1.769 177.260 175.510 -0.032 0.000 1.024 152 N CA 1.764 54.795 53.050 -0.033 0.000 0.852 152 N CB -0.358 38.112 38.487 -0.028 0.000 1.003 152 N HN 0.603 nan 8.380 nan 0.000 0.424 153 Q N 0.433 120.210 119.800 -0.039 0.000 2.084 153 Q HA -0.023 4.317 4.340 -0.001 0.000 0.202 153 Q C 2.122 178.100 176.000 -0.037 0.000 0.978 153 Q CA 0.980 56.761 55.803 -0.036 0.000 0.844 153 Q CB -0.141 28.576 28.738 -0.034 0.000 0.898 153 Q HN 0.398 nan 8.270 nan 0.000 0.426 154 I N 0.581 121.112 120.570 -0.065 0.000 2.202 154 I HA -0.275 3.894 4.170 -0.001 0.000 0.242 154 I C 2.207 178.358 176.117 0.057 0.000 1.091 154 I CA 1.088 62.349 61.300 -0.065 0.000 1.368 154 I CB -0.252 37.561 38.000 -0.312 0.000 1.058 154 I HN 0.188 nan 8.210 nan 0.000 0.410 155 L N 0.525 121.755 121.223 0.012 0.000 2.042 155 L HA -0.225 4.115 4.340 -0.001 0.000 0.210 155 L C 2.866 179.779 176.870 0.073 0.000 1.076 155 L CA 1.428 56.307 54.840 0.064 0.000 0.749 155 L CB -0.780 41.304 42.059 0.041 0.000 0.893 155 L HN 0.259 nan 8.230 nan 0.000 0.432 156 A N 0.014 122.847 122.820 0.022 0.000 1.902 156 A HA -0.262 4.057 4.320 -0.001 0.000 0.217 156 A C 2.409 179.978 177.584 -0.025 0.000 1.181 156 A CA 1.999 54.031 52.037 -0.008 0.000 0.623 156 A CB -0.473 18.511 19.000 -0.027 0.000 0.818 156 A HN 0.341 nan 8.150 nan 0.000 0.443 157 K N -1.262 119.112 120.400 -0.044 0.000 2.032 157 K HA -0.210 4.110 4.320 -0.001 0.000 0.209 157 K C 1.822 178.306 176.600 -0.193 0.000 1.048 157 K CA 1.705 57.907 56.287 -0.141 0.000 0.927 157 K CB -0.271 32.100 32.500 -0.214 0.000 0.712 157 K HN 0.688 nan 8.250 nan 0.000 0.441 158 H N -1.028 118.059 119.070 0.028 0.000 2.525 158 H HA 0.009 4.565 4.556 -0.001 0.000 0.275 158 H C 2.000 177.341 175.328 0.021 0.000 0.984 158 H CA 1.574 57.644 56.048 0.037 0.000 1.264 158 H CB 0.488 30.289 29.762 0.066 0.000 1.432 158 H HN 0.460 nan 8.280 nan 0.000 0.549 159 T N -3.266 111.355 114.554 0.112 0.000 3.044 159 T HA 0.199 4.549 4.350 -0.001 0.000 0.255 159 T C 1.873 176.558 174.700 -0.024 0.000 1.073 159 T CA 0.954 63.090 62.100 0.060 0.000 1.125 159 T CB 0.257 69.175 68.868 0.083 0.000 0.908 159 T HN 0.416 nan 8.240 nan 0.000 0.480 160 G N 1.354 110.130 108.800 -0.040 0.000 2.195 160 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.246 160 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.246 160 G C 0.150 174.993 174.900 -0.094 0.000 0.984 160 G CA 0.001 45.062 45.100 -0.064 0.000 0.633 160 G HN 0.587 nan 8.290 nan 0.000 0.525 161 K N 0.957 121.280 120.400 -0.128 0.000 2.138 161 K HA 0.387 4.707 4.320 -0.001 0.000 0.251 161 K C -0.006 176.536 176.600 -0.097 0.000 1.015 161 K CA -0.450 55.741 56.287 -0.159 0.000 0.917 161 K CB 0.608 32.952 32.500 -0.260 0.000 1.021 161 K HN 0.342 nan 8.250 nan 0.000 0.485 162 D N 0.362 120.708 120.400 -0.089 0.000 2.304 162 D HA 0.071 4.710 4.640 -0.001 0.000 0.247 162 D C 1.597 177.866 176.300 -0.051 0.000 1.089 162 D CA -0.239 53.724 54.000 -0.061 0.000 0.910 162 D CB 0.621 41.389 40.800 -0.054 0.000 1.199 162 D HN 0.474 nan 8.370 nan 0.000 0.426 163 I N -0.176 120.370 120.570 -0.039 0.000 2.335 163 I HA -0.194 3.976 4.170 -0.001 0.000 0.251 163 I C 1.361 177.459 176.117 -0.032 0.000 1.129 163 I CA 1.166 62.447 61.300 -0.032 0.000 1.402 163 I CB -0.263 37.720 38.000 -0.028 0.000 1.069 163 I HN 0.324 nan 8.210 nan 0.000 0.424 164 E N 1.026 121.207 120.200 -0.032 0.000 2.150 164 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 164 E C 2.181 178.761 176.600 -0.034 0.000 0.985 164 E CA 0.997 57.379 56.400 -0.029 0.000 0.814 164 E CB -0.158 29.526 29.700 -0.026 0.000 0.752 164 E HN 0.429 nan 8.360 nan 0.000 0.466 165 R N -0.008 120.466 120.500 -0.043 0.000 2.090 165 R HA -0.017 4.323 4.340 -0.001 0.000 0.228 165 R C 1.816 178.088 176.300 -0.047 0.000 1.110 165 R CA 1.008 57.078 56.100 -0.051 0.000 0.973 165 R CB -0.563 29.692 30.300 -0.075 0.000 0.869 165 R HN 0.063 nan 8.270 nan 0.000 0.440 166 V N 0.973 120.867 119.914 -0.033 0.000 2.307 166 V HA -0.172 3.947 4.120 -0.001 0.000 0.245 166 V C 2.290 178.356 176.094 -0.047 0.000 1.045 166 V CA 2.160 64.453 62.300 -0.012 0.000 1.024 166 V CB -0.557 31.270 31.823 0.007 0.000 0.651 166 V HN 0.489 nan 8.190 nan 0.000 0.449 167 E N 0.453 120.630 120.200 -0.038 0.000 2.070 167 E HA -0.325 4.025 4.350 -0.001 0.000 0.197 167 E C 2.314 178.888 176.600 -0.043 0.000 1.004 167 E CA 1.975 58.354 56.400 -0.035 0.000 0.805 167 E CB -0.141 29.543 29.700 -0.026 0.000 0.744 167 E HN 0.558 nan 8.360 nan 0.000 0.451 168 K N 0.149 120.521 120.400 -0.045 0.000 2.063 168 K HA -0.199 4.121 4.320 -0.001 0.000 0.208 168 K C 1.631 178.186 176.600 -0.076 0.000 1.048 168 K CA 1.970 58.232 56.287 -0.043 0.000 0.928 168 K CB 0.015 32.497 32.500 -0.031 0.000 0.713 168 K HN 0.105 nan 8.250 nan 0.000 0.442 169 D N -0.164 120.138 120.400 -0.163 0.000 2.149 169 D HA -0.110 4.529 4.640 -0.001 0.000 0.201 169 D C 1.802 177.945 176.300 -0.261 0.000 0.972 169 D CA 1.802 55.571 54.000 -0.385 0.000 0.835 169 D CB -0.284 40.018 40.800 -0.830 0.000 0.966 169 D HN 0.478 nan 8.370 nan 0.000 0.476 170 T N -1.480 112.980 114.554 -0.156 0.000 3.148 170 T HA -0.051 4.299 4.350 -0.001 0.000 0.253 170 T C 1.476 176.176 174.700 0.000 0.000 1.134 170 T CA 0.232 62.296 62.100 -0.059 0.000 1.051 170 T CB -0.126 68.716 68.868 -0.044 0.000 0.959 170 T HN 0.039 nan 8.240 nan 0.000 0.525 171 N N 1.527 120.221 118.700 -0.010 0.000 2.094 171 N HA -0.139 4.601 4.740 -0.001 0.000 0.191 171 N C 0.626 176.146 175.510 0.017 0.000 1.023 171 N CA 0.958 54.011 53.050 0.004 0.000 0.857 171 N CB 0.123 38.613 38.487 0.004 0.000 1.013 171 N HN 0.529 nan 8.380 nan 0.000 0.426 172 R N 0.024 120.550 120.500 0.042 0.000 2.912 172 R HA 0.225 4.564 4.340 -0.001 0.000 0.262 172 R C -1.197 175.153 176.300 0.083 0.000 1.057 172 R CA -0.856 55.274 56.100 0.050 0.000 0.981 172 R CB 0.743 31.079 30.300 0.060 0.000 1.201 172 R HN 0.031 nan 8.270 nan 0.000 0.484 173 D N 1.634 122.074 120.400 0.065 0.000 2.581 173 D HA -0.113 4.526 4.640 -0.001 0.000 0.238 173 D C -0.929 175.375 176.300 0.008 0.000 1.145 173 D CA 1.145 55.151 54.000 0.010 0.000 0.866 173 D CB 0.085 40.875 40.800 -0.017 0.000 1.151 173 D HN 0.283 nan 8.370 nan 0.000 0.500 174 Y N 3.723 123.880 120.300 -0.239 0.000 2.447 174 Y HA 0.308 4.857 4.550 -0.001 0.000 0.325 174 Y C -1.108 174.629 175.900 -0.272 0.000 0.976 174 Y CA -1.023 56.977 58.100 -0.166 0.000 1.280 174 Y CB 0.089 38.468 38.460 -0.135 0.000 1.104 174 Y HN 0.147 nan 8.280 nan 0.000 0.486 175 F N 5.803 125.604 119.950 -0.248 0.000 2.399 175 F HA 0.497 5.024 4.527 -0.001 0.000 0.342 175 F C -0.703 174.900 175.800 -0.330 0.000 1.106 175 F CA -0.364 57.508 58.000 -0.214 0.000 1.196 175 F CB 0.816 39.735 39.000 -0.135 0.000 1.163 175 F HN 0.249 nan 8.300 nan 0.000 0.547 176 L N 2.097 123.301 121.223 -0.031 0.000 2.385 176 L HA 0.447 4.787 4.340 -0.001 0.000 0.273 176 L C 0.148 177.015 176.870 -0.005 0.000 0.990 176 L CA -0.737 54.060 54.840 -0.072 0.000 0.821 176 L CB 2.022 44.026 42.059 -0.091 0.000 1.279 176 L HN 0.697 nan 8.230 nan 0.000 0.412 177 T N -0.599 113.946 114.554 -0.014 0.000 2.802 177 T HA 0.214 4.563 4.350 -0.001 0.000 0.305 177 T C -1.912 172.781 174.700 -0.010 0.000 1.053 177 T CA -1.238 60.857 62.100 -0.008 0.000 1.058 177 T CB 0.657 69.517 68.868 -0.014 0.000 0.988 177 T HN 0.376 nan 8.240 nan 0.000 0.539 178 P HA -0.088 nan 4.420 nan 0.000 0.216 178 P C 1.339 178.628 177.300 -0.019 0.000 1.153 178 P CA 1.102 64.185 63.100 -0.028 0.000 0.858 178 P CB 0.036 31.707 31.700 -0.049 0.000 0.789 179 E N -0.154 120.036 120.200 -0.016 0.000 2.051 179 E HA -0.189 4.160 4.350 -0.001 0.000 0.192 179 E C 1.960 178.572 176.600 0.020 0.000 0.991 179 E CA 1.257 57.655 56.400 -0.003 0.000 0.799 179 E CB -0.805 28.893 29.700 -0.004 0.000 0.748 179 E HN 0.399 nan 8.360 nan 0.000 0.449 180 E N -0.015 120.201 120.200 0.025 0.000 2.153 180 E HA -0.149 4.200 4.350 -0.001 0.000 0.194 180 E C 1.883 178.545 176.600 0.103 0.000 0.988 180 E CA 0.925 57.362 56.400 0.062 0.000 0.811 180 E CB -0.098 29.624 29.700 0.037 0.000 0.746 180 E HN 0.288 nan 8.360 nan 0.000 0.466 181 A N 0.513 123.367 122.820 0.056 0.000 1.970 181 A HA -0.072 4.248 4.320 -0.001 0.000 0.216 181 A C 2.396 180.029 177.584 0.081 0.000 1.170 181 A CA 0.629 52.706 52.037 0.067 0.000 0.645 181 A CB -0.274 18.729 19.000 0.004 0.000 0.816 181 A HN 0.102 nan 8.150 nan 0.000 0.447 182 V N 0.364 120.301 119.914 0.039 0.000 2.295 182 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 182 V C 2.606 178.730 176.094 0.050 0.000 1.049 182 V CA 2.440 64.753 62.300 0.022 0.000 1.024 182 V CB -0.650 31.172 31.823 -0.002 0.000 0.648 182 V HN 0.799 nan 8.190 nan 0.000 0.447 183 E N -0.366 119.874 120.200 0.068 0.000 2.150 183 E HA -0.260 4.089 4.350 -0.001 0.000 0.193 183 E C 2.003 178.659 176.600 0.093 0.000 0.985 183 E CA 1.509 57.949 56.400 0.067 0.000 0.814 183 E CB -0.479 29.263 29.700 0.069 0.000 0.752 183 E HN 0.685 nan 8.360 nan 0.000 0.466 184 Y N -0.425 119.891 120.300 0.026 0.000 2.395 184 Y HA 0.094 4.644 4.550 -0.000 0.000 0.293 184 Y C 1.493 177.403 175.900 0.016 0.000 1.123 184 Y CA 1.642 59.764 58.100 0.037 0.000 1.227 184 Y CB 0.371 38.873 38.460 0.069 0.000 1.012 184 Y HN 0.219 nan 8.280 nan 0.000 0.552 185 G N -0.533 108.355 108.800 0.147 0.000 2.144 185 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.218 185 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.218 185 G C 0.800 175.774 174.900 0.124 0.000 0.988 185 G CA 0.365 45.515 45.100 0.082 0.000 0.659 185 G HN 0.404 nan 8.290 nan 0.000 0.522 186 L N 0.005 121.328 121.223 0.167 0.000 2.179 186 L HA 0.372 4.712 4.340 -0.001 0.000 0.208 186 L C 1.748 178.623 176.870 0.008 0.000 1.096 186 L CA 1.441 56.339 54.840 0.096 0.000 0.779 186 L CB -0.160 41.935 42.059 0.060 0.000 0.922 186 L HN 0.627 nan 8.230 nan 0.000 0.443 187 I N -6.001 114.560 120.570 -0.016 0.000 3.145 187 I HA 0.360 4.529 4.170 -0.001 0.000 0.313 187 I C -0.220 175.838 176.117 -0.098 0.000 1.122 187 I CA -0.811 60.432 61.300 -0.094 0.000 0.987 187 I CB 1.731 39.660 38.000 -0.118 0.000 1.236 187 I HN -0.228 nan 8.210 nan 0.000 0.453 188 D N 0.877 121.167 120.400 -0.183 0.000 2.379 188 D HA 0.113 4.752 4.640 -0.001 0.000 0.218 188 D C 0.382 176.622 176.300 -0.100 0.000 1.006 188 D CA 1.021 54.938 54.000 -0.137 0.000 0.893 188 D CB 0.782 41.476 40.800 -0.177 0.000 1.019 188 D HN 0.719 nan 8.370 nan 0.000 0.503 189 S N -0.550 115.072 115.700 -0.130 0.000 2.611 189 S HA 0.519 4.988 4.470 -0.001 0.000 0.268 189 S C -1.130 173.360 174.600 -0.184 0.000 1.156 189 S CA -0.933 57.211 58.200 -0.093 0.000 0.817 189 S CB 1.337 64.517 63.200 -0.034 0.000 1.122 189 S HN -0.019 nan 8.310 nan 0.000 0.466 190 I N 1.228 121.692 120.570 -0.176 0.000 2.460 190 I HA 0.497 4.667 4.170 -0.001 0.000 0.298 190 I C -1.211 174.798 176.117 -0.180 0.000 0.989 190 I CA -0.672 60.515 61.300 -0.190 0.000 1.173 190 I CB 1.140 39.091 38.000 -0.083 0.000 1.338 190 I HN 0.481 nan 8.210 nan 0.000 0.456 191 F N 5.264 125.200 119.950 -0.024 0.000 2.388 191 F HA 0.383 4.909 4.527 -0.001 0.000 0.358 191 F C 1.230 177.006 175.800 -0.040 0.000 1.122 191 F CA -0.985 56.984 58.000 -0.053 0.000 1.056 191 F CB 1.073 40.017 39.000 -0.094 0.000 1.155 191 F HN 0.349 nan 8.300 nan 0.000 0.461 192 K N 1.932 122.432 120.400 0.166 0.000 2.062 192 K HA -0.000 4.319 4.320 -0.001 0.000 0.205 192 K C 0.042 176.683 176.600 0.068 0.000 1.051 192 K CA 1.007 57.343 56.287 0.081 0.000 0.941 192 K CB 0.071 32.603 32.500 0.053 0.000 0.719 192 K HN 0.621 nan 8.250 nan 0.000 0.440 193 E N -0.883 119.347 120.200 0.050 0.000 2.433 193 E HA 0.270 4.620 4.350 -0.001 0.000 0.278 193 E C -1.112 175.443 176.600 -0.076 0.000 0.976 193 E CA -0.770 55.632 56.400 0.003 0.000 0.793 193 E CB 2.006 31.706 29.700 -0.001 0.000 1.311 193 E HN -0.068 nan 8.360 nan 0.000 0.460 194 R N 2.439 122.872 120.500 -0.112 0.000 2.458 194 R HA 0.155 4.495 4.340 -0.001 0.000 0.303 194 R C -1.795 174.355 176.300 -0.251 0.000 1.013 194 R CA -0.862 55.094 56.100 -0.240 0.000 1.026 194 R CB 0.056 30.259 30.300 -0.163 0.000 0.948 194 R HN 0.361 nan 8.270 nan 0.000 0.417 195 P HA 0.000 nan 4.420 nan 0.000 0.216 195 P CA 0.000 62.945 63.100 -0.258 0.000 0.800 195 P CB 0.000 31.523 31.700 -0.294 0.000 0.726