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 3kwp_1_A DATA FIRST_RESID 11 DATA SEQUENCE TGGHLYLVPT PIGNLDDXTF RAVKTLTAVD LIAAEDTRNT QKLLNHFEIT DATA SEQUENCE TKQISFHEHN TQERIPQLIA KLKQGXQIAQ VSDAGXPSIS DPGHELVNAC DATA SEQUENCE IDAHIPVVPL PGANAGLTAL IASGLAPQPF YFYGFLDRKP KDRKAEIAGL DATA SEQUENCE AQRPETLIFY EAPHRLKKTL QNLAAGFGDE RPAVLCRELT KRYEEFLRGS DATA SEQUENCE LAELANWAAT DTVRGEFVVL VGGNPAPT 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.767 174.700 0.111 0.000 1.109 11 T CA 0.000 62.168 62.100 0.113 0.000 1.349 11 T CB 0.000 68.948 68.868 0.134 0.000 0.612 12 G N 1.401 110.247 108.800 0.077 0.000 2.732 12 G HA2 0.475 4.430 3.960 -0.008 0.000 0.244 12 G HA3 0.475 4.430 3.960 -0.008 0.000 0.244 12 G C 0.731 175.604 174.900 -0.045 0.000 1.226 12 G CA 0.019 45.100 45.100 -0.033 0.000 0.860 12 G HN 0.952 nan 8.290 nan 0.000 0.583 13 G N -0.834 107.912 108.800 -0.089 0.000 2.380 13 G HA2 0.448 4.403 3.960 -0.008 0.000 0.242 13 G HA3 0.448 4.403 3.960 -0.008 0.000 0.242 13 G C -0.687 174.062 174.900 -0.251 0.000 1.298 13 G CA -0.066 44.995 45.100 -0.065 0.000 0.878 13 G HN 0.713 nan 8.290 nan 0.000 0.542 14 H N 0.013 119.063 119.070 -0.033 0.000 2.667 14 H HA 0.370 4.921 4.556 -0.008 0.000 0.353 14 H C -0.627 174.602 175.328 -0.166 0.000 1.072 14 H CA -0.752 55.198 56.048 -0.163 0.000 1.214 14 H CB 2.165 31.755 29.762 -0.287 0.000 1.600 14 H HN 0.489 nan 8.280 nan 0.000 0.527 15 L N 3.887 125.042 121.223 -0.113 0.000 2.265 15 L HA 0.332 4.666 4.340 -0.008 0.000 0.288 15 L C -1.448 175.309 176.870 -0.189 0.000 1.058 15 L CA -0.292 54.499 54.840 -0.081 0.000 0.809 15 L CB -0.185 41.831 42.059 -0.071 0.000 1.179 15 L HN 0.537 nan 8.230 nan 0.000 0.429 16 Y N 5.650 125.967 120.300 0.028 0.000 2.341 16 Y HA 0.434 4.978 4.550 -0.009 0.000 0.340 16 Y C -0.206 175.703 175.900 0.016 0.000 0.997 16 Y CA -0.571 57.541 58.100 0.021 0.000 1.149 16 Y CB 1.033 39.498 38.460 0.009 0.000 1.171 16 Y HN 0.406 nan 8.280 nan 0.000 0.494 17 L N 5.332 126.631 121.223 0.127 0.000 2.283 17 L HA 0.412 4.747 4.340 -0.008 0.000 0.287 17 L C -0.734 176.198 176.870 0.104 0.000 1.073 17 L CA -0.731 54.168 54.840 0.099 0.000 0.822 17 L CB 0.146 42.246 42.059 0.068 0.000 1.186 17 L HN 0.326 nan 8.230 nan 0.000 0.436 18 V N 5.108 125.077 119.914 0.093 0.000 2.357 18 V HA 0.348 4.463 4.120 -0.008 0.000 0.284 18 V C -1.940 174.185 176.094 0.050 0.000 1.018 18 V CA -1.738 60.601 62.300 0.065 0.000 0.841 18 V CB 1.424 33.275 31.823 0.045 0.000 0.991 18 V HN 0.574 nan 8.190 nan 0.000 0.437 19 P HA 0.281 nan 4.420 nan 0.000 0.275 19 P C -0.266 177.049 177.300 0.024 0.000 1.227 19 P CA 0.124 63.243 63.100 0.033 0.000 0.781 19 P CB 1.063 32.777 31.700 0.025 0.000 0.906 20 T N -0.488 114.085 114.554 0.032 0.000 2.930 20 T HA 0.598 4.943 4.350 -0.008 0.000 0.290 20 T C -2.816 171.903 174.700 0.031 0.000 1.052 20 T CA -2.851 59.270 62.100 0.035 0.000 1.017 20 T CB 0.749 69.647 68.868 0.050 0.000 1.137 20 T HN 0.085 nan 8.240 nan 0.000 0.511 21 P HA 0.207 nan 4.420 nan 0.000 0.270 21 P C 0.261 177.566 177.300 0.008 0.000 1.221 21 P CA -0.319 62.796 63.100 0.025 0.000 0.788 21 P CB 0.186 31.907 31.700 0.035 0.000 0.904 22 I N -2.666 117.899 120.570 -0.008 0.000 3.531 22 I HA 0.594 4.759 4.170 -0.008 0.000 0.341 22 I C 0.815 176.909 176.117 -0.038 0.000 1.550 22 I CA -0.208 61.077 61.300 -0.025 0.000 1.087 22 I CB -0.366 37.609 38.000 -0.041 0.000 1.408 22 I HN 0.556 nan 8.210 nan 0.000 0.484 23 G N 1.464 110.244 108.800 -0.032 0.000 2.260 23 G HA2 -0.229 3.726 3.960 -0.008 0.000 0.179 23 G HA3 -0.229 3.726 3.960 -0.008 0.000 0.179 23 G C -0.378 174.491 174.900 -0.052 0.000 1.002 23 G CA -0.378 44.695 45.100 -0.044 0.000 0.677 23 G HN 0.465 nan 8.290 nan 0.000 0.486 24 N N 0.643 119.319 118.700 -0.040 0.000 2.483 24 N HA 0.477 5.212 4.740 -0.008 0.000 0.267 24 N C 1.153 176.650 175.510 -0.021 0.000 0.998 24 N CA -0.662 52.364 53.050 -0.041 0.000 0.918 24 N CB 1.502 39.971 38.487 -0.031 0.000 1.215 24 N HN -0.071 nan 8.380 nan 0.000 0.500 25 L N 2.357 123.548 121.223 -0.054 0.000 2.187 25 L HA -0.075 4.260 4.340 -0.008 0.000 0.213 25 L C 1.324 178.273 176.870 0.130 0.000 1.100 25 L CA 1.362 56.192 54.840 -0.017 0.000 0.765 25 L CB -0.170 41.721 42.059 -0.279 0.000 0.904 25 L HN 0.536 nan 8.230 nan 0.000 0.437 26 D N -0.816 119.628 120.400 0.073 0.000 2.363 26 D HA -0.047 4.588 4.640 -0.008 0.000 0.220 26 D C 0.627 176.959 176.300 0.053 0.000 0.994 26 D CA 0.355 54.406 54.000 0.085 0.000 0.890 26 D CB -0.070 40.757 40.800 0.044 0.000 0.906 26 D HN 0.346 nan 8.370 nan 0.000 0.530 30 F N 0.666 120.558 119.950 -0.097 0.000 2.154 30 F HA 0.035 4.557 4.527 -0.008 0.000 0.301 30 F C 2.851 178.582 175.800 -0.114 0.000 1.087 30 F CA 1.771 59.709 58.000 -0.103 0.000 1.274 30 F CB -0.160 38.804 39.000 -0.060 0.000 1.009 30 F HN 0.552 nan 8.300 nan 0.000 0.485 31 R N -0.111 120.451 120.500 0.102 0.000 2.153 31 R HA 0.012 4.347 4.340 -0.008 0.000 0.218 31 R C 2.303 178.575 176.300 -0.047 0.000 1.072 31 R CA 0.815 56.929 56.100 0.022 0.000 0.990 31 R CB -0.280 30.039 30.300 0.032 0.000 0.889 31 R HN 0.249 nan 8.270 nan 0.000 0.452 32 A N 0.209 122.984 122.820 -0.075 0.000 1.855 32 A HA -0.101 4.214 4.320 -0.008 0.000 0.215 32 A C 2.157 179.633 177.584 -0.179 0.000 1.191 32 A CA 1.445 53.413 52.037 -0.116 0.000 0.613 32 A CB -0.641 18.283 19.000 -0.127 0.000 0.829 32 A HN 0.161 nan 8.150 nan 0.000 0.442 33 V N 0.511 120.259 119.914 -0.277 0.000 2.252 33 V HA -0.353 3.762 4.120 -0.008 0.000 0.249 33 V C 2.496 178.496 176.094 -0.155 0.000 1.056 33 V CA 2.571 64.691 62.300 -0.300 0.000 1.022 33 V CB -0.832 30.751 31.823 -0.399 0.000 0.641 33 V HN 0.563 nan 8.190 nan 0.000 0.445 34 K N -0.352 119.984 120.400 -0.108 0.000 2.057 34 K HA -0.157 4.158 4.320 -0.008 0.000 0.207 34 K C 2.241 178.763 176.600 -0.129 0.000 1.049 34 K CA 1.939 58.176 56.287 -0.083 0.000 0.931 34 K CB -0.541 31.930 32.500 -0.048 0.000 0.714 34 K HN 0.500 nan 8.250 nan 0.000 0.440 35 T N 2.160 116.613 114.554 -0.168 0.000 2.674 35 T HA -0.093 4.252 4.350 -0.008 0.000 0.265 35 T C 1.893 176.460 174.700 -0.222 0.000 1.039 35 T CA 1.127 63.062 62.100 -0.275 0.000 1.150 35 T CB -0.230 68.468 68.868 -0.284 0.000 0.864 35 T HN 0.109 nan 8.240 nan 0.000 0.427 36 L N 0.809 121.948 121.223 -0.141 0.000 2.191 36 L HA -0.079 4.256 4.340 -0.008 0.000 0.212 36 L C 2.787 179.614 176.870 -0.071 0.000 1.103 36 L CA 0.998 55.785 54.840 -0.088 0.000 0.769 36 L CB -1.038 40.990 42.059 -0.052 0.000 0.908 36 L HN 0.288 nan 8.230 nan 0.000 0.438 37 T N -0.272 114.235 114.554 -0.078 0.000 2.904 37 T HA -0.050 4.295 4.350 -0.008 0.000 0.267 37 T C 1.960 176.622 174.700 -0.063 0.000 1.059 37 T CA 1.229 63.297 62.100 -0.053 0.000 1.137 37 T CB 0.007 68.849 68.868 -0.044 0.000 0.879 37 T HN 0.448 nan 8.240 nan 0.000 0.467 38 A N 1.556 124.314 122.820 -0.103 0.000 1.943 38 A HA 0.318 4.633 4.320 -0.008 0.000 0.213 38 A C 1.446 178.972 177.584 -0.097 0.000 1.181 38 A CA 0.177 52.150 52.037 -0.106 0.000 0.653 38 A CB -0.712 18.201 19.000 -0.144 0.000 0.833 38 A HN 0.411 nan 8.150 nan 0.000 0.451 39 V N -1.388 118.450 119.914 -0.127 0.000 3.332 39 V HA 0.039 4.154 4.120 -0.008 0.000 0.305 39 V C 0.485 176.567 176.094 -0.020 0.000 1.114 39 V CA 0.582 62.842 62.300 -0.066 0.000 1.194 39 V CB 0.234 32.027 31.823 -0.050 0.000 1.027 39 V HN 0.431 nan 8.190 nan 0.000 0.492 40 D N 0.524 120.928 120.400 0.007 0.000 2.289 40 D HA 0.209 4.844 4.640 -0.008 0.000 0.207 40 D C 0.113 176.419 176.300 0.009 0.000 0.966 40 D CA 0.927 54.933 54.000 0.010 0.000 0.868 40 D CB 0.693 41.504 40.800 0.018 0.000 0.943 40 D HN 0.429 nan 8.370 nan 0.000 0.514 41 L N 0.367 121.597 121.223 0.012 0.000 2.505 41 L HA 0.398 4.733 4.340 -0.008 0.000 0.259 41 L C -1.858 175.020 176.870 0.014 0.000 0.952 41 L CA -0.584 54.263 54.840 0.011 0.000 0.840 41 L CB 2.497 44.560 42.059 0.006 0.000 1.358 41 L HN -0.252 nan 8.230 nan 0.000 0.409 42 I N 3.633 124.215 120.570 0.019 0.000 2.389 42 I HA 0.642 4.807 4.170 -0.008 0.000 0.288 42 I C -0.002 176.135 176.117 0.034 0.000 0.999 42 I CA -0.588 60.729 61.300 0.028 0.000 1.129 42 I CB 1.991 40.012 38.000 0.036 0.000 1.288 42 I HN 0.765 nan 8.210 nan 0.000 0.444 43 A N 5.870 128.704 122.820 0.024 0.000 2.343 43 A HA 0.791 5.106 4.320 -0.008 0.000 0.305 43 A C 0.023 177.691 177.584 0.141 0.000 1.308 43 A CA -0.253 51.810 52.037 0.043 0.000 0.949 43 A CB 0.091 19.021 19.000 -0.116 0.000 1.148 43 A HN 0.756 nan 8.150 nan 0.000 0.545 44 A N 1.845 124.764 122.820 0.165 0.000 2.355 44 A HA 0.599 4.914 4.320 -0.008 0.000 0.324 44 A C 0.801 178.503 177.584 0.196 0.000 1.117 44 A CA -0.222 51.914 52.037 0.166 0.000 0.785 44 A CB 0.803 19.874 19.000 0.118 0.000 1.254 44 A HN 0.904 nan 8.150 nan 0.000 0.453 45 E N 0.582 120.884 120.200 0.170 0.000 2.077 45 E HA -0.187 4.158 4.350 -0.008 0.000 0.193 45 E C -0.365 176.325 176.600 0.150 0.000 0.989 45 E CA 1.445 57.937 56.400 0.154 0.000 0.800 45 E CB 0.202 29.962 29.700 0.099 0.000 0.746 45 E HN 0.614 nan 8.360 nan 0.000 0.452 46 D N -0.637 119.830 120.400 0.112 0.000 2.330 46 D HA 0.021 4.655 4.640 -0.008 0.000 0.249 46 D C 0.580 176.928 176.300 0.080 0.000 1.306 46 D CA 0.128 54.178 54.000 0.084 0.000 0.956 46 D CB 0.968 41.799 40.800 0.051 0.000 1.261 46 D HN 0.105 nan 8.370 nan 0.000 0.544 47 T N 1.101 115.709 114.554 0.091 0.000 2.759 47 T HA -0.189 4.156 4.350 -0.008 0.000 0.269 47 T C 1.709 176.444 174.700 0.057 0.000 1.042 47 T CA 0.887 63.033 62.100 0.077 0.000 1.140 47 T CB 0.011 68.926 68.868 0.079 0.000 0.864 47 T HN 0.296 nan 8.240 nan 0.000 0.455 48 R N 1.150 121.679 120.500 0.048 0.000 2.066 48 R HA -0.002 4.333 4.340 -0.008 0.000 0.232 48 R C 2.645 178.964 176.300 0.032 0.000 1.131 48 R CA 1.674 57.795 56.100 0.035 0.000 0.955 48 R CB -0.548 29.768 30.300 0.027 0.000 0.851 48 R HN 0.528 nan 8.270 nan 0.000 0.432 49 N N 0.030 118.750 118.700 0.033 0.000 2.080 49 N HA -0.126 4.609 4.740 -0.008 0.000 0.189 49 N C 1.447 176.980 175.510 0.038 0.000 1.036 49 N CA 1.957 55.025 53.050 0.029 0.000 0.846 49 N CB -0.064 38.441 38.487 0.029 0.000 1.015 49 N HN -0.015 nan 8.380 nan 0.000 0.423 50 T N -0.202 114.383 114.554 0.051 0.000 2.737 50 T HA -0.207 4.138 4.350 -0.008 0.000 0.269 50 T C 1.682 176.419 174.700 0.061 0.000 1.040 50 T CA 1.416 63.553 62.100 0.062 0.000 1.142 50 T CB -0.446 68.464 68.868 0.071 0.000 0.861 50 T HN 0.295 nan 8.240 nan 0.000 0.456 51 Q N 1.153 120.984 119.800 0.052 0.000 2.226 51 Q HA -0.036 4.299 4.340 -0.008 0.000 0.204 51 Q C 2.025 178.052 176.000 0.045 0.000 0.975 51 Q CA 1.488 57.320 55.803 0.048 0.000 0.866 51 Q CB -0.156 28.605 28.738 0.039 0.000 0.915 51 Q HN 0.465 nan 8.270 nan 0.000 0.440 52 K N -0.598 119.824 120.400 0.036 0.000 2.025 52 K HA -0.121 4.194 4.320 -0.008 0.000 0.207 52 K C 1.910 178.531 176.600 0.035 0.000 1.049 52 K CA 1.116 57.417 56.287 0.022 0.000 0.933 52 K CB -0.298 32.203 32.500 0.002 0.000 0.714 52 K HN 0.186 nan 8.250 nan 0.000 0.438 53 L N 1.834 123.091 121.223 0.058 0.000 2.042 53 L HA -0.177 4.158 4.340 -0.008 0.000 0.210 53 L C 1.896 178.888 176.870 0.203 0.000 1.076 53 L CA 1.632 56.544 54.840 0.120 0.000 0.749 53 L CB -0.428 41.717 42.059 0.144 0.000 0.893 53 L HN 0.133 nan 8.230 nan 0.000 0.432 54 L N -0.794 120.521 121.223 0.153 0.000 2.093 54 L HA -0.167 4.168 4.340 -0.008 0.000 0.208 54 L C 2.274 179.213 176.870 0.116 0.000 1.085 54 L CA 0.996 55.928 54.840 0.154 0.000 0.755 54 L CB -0.941 41.175 42.059 0.096 0.000 0.904 54 L HN 0.325 nan 8.230 nan 0.000 0.435 55 N N -0.633 118.110 118.700 0.072 0.000 2.120 55 N HA -0.228 4.507 4.740 -0.008 0.000 0.188 55 N C 1.859 177.373 175.510 0.007 0.000 1.024 55 N CA 1.234 54.306 53.050 0.037 0.000 0.852 55 N CB -0.573 37.930 38.487 0.026 0.000 1.003 55 N HN 0.420 nan 8.380 nan 0.000 0.424 56 H N -0.819 118.171 119.070 -0.134 0.000 2.423 56 H HA -0.026 4.525 4.556 -0.008 0.000 0.297 56 H C 0.488 175.558 175.328 -0.431 0.000 1.075 56 H CA 0.986 56.848 56.048 -0.309 0.000 1.342 56 H CB -0.017 29.479 29.762 -0.442 0.000 1.395 56 H HN 0.144 nan 8.280 nan 0.000 0.530 57 F N 1.092 121.021 119.950 -0.035 0.000 2.693 57 F HA 0.140 4.662 4.527 -0.009 0.000 0.303 57 F C 0.654 176.407 175.800 -0.078 0.000 1.097 57 F CA 0.152 58.091 58.000 -0.101 0.000 1.330 57 F CB 0.142 39.116 39.000 -0.043 0.000 1.067 57 F HN 0.133 nan 8.300 nan 0.000 0.565 58 E N -0.066 120.165 120.200 0.053 0.000 2.586 58 E HA -0.264 4.081 4.350 -0.008 0.000 0.259 58 E C -0.123 176.509 176.600 0.054 0.000 1.107 58 E CA 0.221 56.641 56.400 0.034 0.000 0.754 58 E CB -2.333 27.370 29.700 0.005 0.000 1.335 58 E HN 0.418 nan 8.360 nan 0.000 0.411 59 I N 1.305 121.924 120.570 0.082 0.000 2.441 59 I HA 0.032 4.197 4.170 -0.008 0.000 0.287 59 I C 1.826 177.967 176.117 0.040 0.000 1.049 59 I CA 0.584 61.917 61.300 0.056 0.000 1.381 59 I CB 0.936 38.974 38.000 0.063 0.000 1.409 59 I HN 0.112 nan 8.210 nan 0.000 0.523 60 T N -0.515 114.054 114.554 0.024 0.000 3.054 60 T HA 0.085 4.430 4.350 -0.008 0.000 0.255 60 T C 0.742 175.453 174.700 0.017 0.000 1.035 60 T CA -0.304 61.808 62.100 0.020 0.000 0.941 60 T CB -0.311 68.565 68.868 0.014 0.000 1.026 60 T HN 0.512 nan 8.240 nan 0.000 0.533 61 T N 3.331 117.894 114.554 0.015 0.000 2.933 61 T HA 0.129 4.474 4.350 -0.008 0.000 0.306 61 T C 0.200 174.912 174.700 0.019 0.000 1.045 61 T CA 0.017 62.124 62.100 0.012 0.000 1.143 61 T CB 0.662 69.533 68.868 0.004 0.000 1.003 61 T HN 0.431 nan 8.240 nan 0.000 0.540 62 K N 2.453 122.863 120.400 0.017 0.000 2.319 62 K HA 0.088 4.403 4.320 -0.008 0.000 0.265 62 K C 0.248 176.864 176.600 0.026 0.000 1.000 62 K CA 0.020 56.320 56.287 0.021 0.000 0.943 62 K CB 0.437 32.948 32.500 0.018 0.000 0.950 62 K HN 0.568 nan 8.250 nan 0.000 0.485 63 Q N 1.923 121.743 119.800 0.033 0.000 2.297 63 Q HA 0.514 4.849 4.340 -0.008 0.000 0.268 63 Q C -1.153 174.873 176.000 0.044 0.000 1.045 63 Q CA -1.194 54.634 55.803 0.042 0.000 0.861 63 Q CB 2.004 30.774 28.738 0.054 0.000 1.344 63 Q HN 0.463 nan 8.270 nan 0.000 0.452 64 I N 0.599 121.200 120.570 0.052 0.000 2.619 64 I HA 0.187 4.352 4.170 -0.008 0.000 0.292 64 I C -0.675 175.501 176.117 0.098 0.000 1.100 64 I CA -0.228 61.107 61.300 0.058 0.000 1.043 64 I CB 2.223 40.242 38.000 0.031 0.000 1.239 64 I HN 0.734 nan 8.210 nan 0.000 0.420 65 S N 6.213 121.980 115.700 0.111 0.000 2.564 65 S HA 0.610 5.075 4.470 -0.008 0.000 0.278 65 S C -0.682 174.016 174.600 0.164 0.000 1.333 65 S CA -0.127 58.166 58.200 0.154 0.000 1.048 65 S CB 0.582 63.887 63.200 0.174 0.000 0.900 65 S HN 0.532 nan 8.310 nan 0.000 0.505 66 F N 3.743 123.665 119.950 -0.046 0.000 2.689 66 F HA 0.530 5.052 4.527 -0.008 0.000 0.332 66 F C -0.765 174.984 175.800 -0.085 0.000 1.209 66 F CA -0.316 57.596 58.000 -0.147 0.000 1.028 66 F CB 0.955 39.921 39.000 -0.056 0.000 1.291 66 F HN 1.099 nan 8.300 nan 0.000 0.500 67 H N 1.586 120.353 119.070 -0.504 0.000 2.950 67 H HA 0.387 4.938 4.556 -0.008 0.000 0.272 67 H C -0.110 174.919 175.328 -0.498 0.000 1.495 67 H CA -0.493 55.289 56.048 -0.444 0.000 1.183 67 H CB 0.334 29.977 29.762 -0.198 0.000 1.867 67 H HN 0.286 nan 8.280 nan 0.000 0.597 68 E N -0.638 119.423 120.200 -0.232 0.000 2.418 68 E HA -0.079 4.266 4.350 -0.008 0.000 0.197 68 E C 0.225 176.645 176.600 -0.301 0.000 1.026 68 E CA 0.914 57.108 56.400 -0.343 0.000 0.862 68 E CB -0.077 29.398 29.700 -0.375 0.000 0.799 68 E HN 0.541 nan 8.360 nan 0.000 0.518 69 H N -0.414 118.821 119.070 0.274 0.000 2.529 69 H HA 0.250 4.801 4.556 -0.009 0.000 0.277 69 H C 0.705 176.078 175.328 0.074 0.000 1.004 69 H CA 0.063 56.219 56.048 0.181 0.000 1.167 69 H CB 0.390 30.280 29.762 0.213 0.000 1.445 69 H HN 0.120 nan 8.280 nan 0.000 0.554 70 N N 0.146 118.794 118.700 -0.087 0.000 2.297 70 N HA -0.068 4.667 4.740 -0.008 0.000 0.208 70 N C 1.889 177.347 175.510 -0.088 0.000 1.176 70 N CA 0.910 53.839 53.050 -0.203 0.000 0.882 70 N CB 0.491 38.599 38.487 -0.632 0.000 1.134 70 N HN 0.319 nan 8.380 nan 0.000 0.489 71 T N -0.736 113.746 114.554 -0.119 0.000 2.720 71 T HA -0.138 4.207 4.350 -0.008 0.000 0.268 71 T C 1.544 176.289 174.700 0.075 0.000 1.037 71 T CA 1.071 63.168 62.100 -0.006 0.000 1.144 71 T CB -0.218 68.611 68.868 -0.066 0.000 0.864 71 T HN -0.010 nan 8.240 nan 0.000 0.444 72 Q N 0.775 120.596 119.800 0.034 0.000 2.291 72 Q HA 0.066 4.401 4.340 -0.008 0.000 0.205 72 Q C 2.087 178.111 176.000 0.039 0.000 0.970 72 Q CA 1.278 57.103 55.803 0.036 0.000 0.876 72 Q CB -0.152 28.602 28.738 0.027 0.000 0.935 72 Q HN 0.827 nan 8.270 nan 0.000 0.455 73 E N -0.218 120.008 120.200 0.043 0.000 2.162 73 E HA -0.002 4.343 4.350 -0.008 0.000 0.193 73 E C 1.804 178.433 176.600 0.049 0.000 0.953 73 E CA -0.100 56.323 56.400 0.039 0.000 0.849 73 E CB 0.424 30.145 29.700 0.034 0.000 0.810 73 E HN 0.009 nan 8.360 nan 0.000 0.470 74 R N 0.497 121.050 120.500 0.088 0.000 2.093 74 R HA 0.023 4.358 4.340 -0.008 0.000 0.224 74 R C 2.322 178.654 176.300 0.052 0.000 1.101 74 R CA 0.607 56.773 56.100 0.111 0.000 0.979 74 R CB -0.371 30.103 30.300 0.289 0.000 0.877 74 R HN 0.320 nan 8.270 nan 0.000 0.441 75 I N 1.202 121.831 120.570 0.099 0.000 2.142 75 I HA -0.207 3.958 4.170 -0.008 0.000 0.240 75 I C -0.755 175.347 176.117 -0.024 0.000 1.078 75 I CA 1.393 62.706 61.300 0.021 0.000 1.343 75 I CB -1.152 36.894 38.000 0.076 0.000 1.046 75 I HN 0.068 nan 8.210 nan 0.000 0.405 76 P HA -0.190 nan 4.420 nan 0.000 0.216 76 P C 1.425 178.712 177.300 -0.021 0.000 1.150 76 P CA 1.455 64.547 63.100 -0.013 0.000 0.837 76 P CB -0.069 31.630 31.700 -0.001 0.000 0.786 77 Q N -0.987 118.803 119.800 -0.017 0.000 2.124 77 Q HA -0.120 4.215 4.340 -0.008 0.000 0.202 77 Q C 2.142 178.115 176.000 -0.045 0.000 0.977 77 Q CA 1.147 56.936 55.803 -0.023 0.000 0.850 77 Q CB -0.568 28.162 28.738 -0.013 0.000 0.901 77 Q HN 0.305 nan 8.270 nan 0.000 0.429 78 L N -0.149 121.028 121.223 -0.078 0.000 2.068 78 L HA -0.136 4.199 4.340 -0.008 0.000 0.204 78 L C 2.204 179.022 176.870 -0.087 0.000 1.076 78 L CA 0.286 55.059 54.840 -0.112 0.000 0.753 78 L CB -0.336 41.593 42.059 -0.216 0.000 0.910 78 L HN 0.244 nan 8.230 nan 0.000 0.439 79 I N 0.773 121.295 120.570 -0.081 0.000 2.145 79 I HA -0.344 3.821 4.170 -0.008 0.000 0.244 79 I C 2.879 178.969 176.117 -0.046 0.000 1.075 79 I CA 1.875 63.136 61.300 -0.064 0.000 1.332 79 I CB -1.515 36.452 38.000 -0.055 0.000 1.033 79 I HN 0.217 nan 8.210 nan 0.000 0.410 80 A N 0.798 123.597 122.820 -0.036 0.000 1.892 80 A HA -0.255 4.060 4.320 -0.008 0.000 0.218 80 A C 2.356 179.926 177.584 -0.023 0.000 1.188 80 A CA 2.027 54.049 52.037 -0.025 0.000 0.631 80 A CB -0.618 18.371 19.000 -0.019 0.000 0.822 80 A HN 0.433 nan 8.150 nan 0.000 0.447 81 K N -0.568 119.817 120.400 -0.026 0.000 2.148 81 K HA -0.007 4.308 4.320 -0.008 0.000 0.204 81 K C 1.851 178.440 176.600 -0.019 0.000 1.050 81 K CA 1.225 57.500 56.287 -0.019 0.000 0.942 81 K CB -0.356 32.131 32.500 -0.021 0.000 0.724 81 K HN 0.462 nan 8.250 nan 0.000 0.446 82 L N 1.138 122.343 121.223 -0.031 0.000 2.027 82 L HA -0.181 4.154 4.340 -0.008 0.000 0.206 82 L C 2.131 178.980 176.870 -0.036 0.000 1.074 82 L CA 1.411 56.231 54.840 -0.034 0.000 0.745 82 L CB -0.257 41.770 42.059 -0.054 0.000 0.898 82 L HN 0.057 nan 8.230 nan 0.000 0.433 83 K N -0.406 119.974 120.400 -0.033 0.000 2.280 83 K HA -0.183 4.132 4.320 -0.008 0.000 0.202 83 K C 2.001 178.590 176.600 -0.019 0.000 1.047 83 K CA 0.936 57.207 56.287 -0.027 0.000 0.942 83 K CB -0.047 32.441 32.500 -0.021 0.000 0.739 83 K HN 0.384 nan 8.250 nan 0.000 0.457 84 Q N -0.324 119.467 119.800 -0.014 0.000 2.432 84 Q HA 0.062 4.397 4.340 -0.008 0.000 0.205 84 Q C 0.412 176.411 176.000 -0.001 0.000 0.945 84 Q CA 0.349 56.148 55.803 -0.006 0.000 0.924 84 Q CB 0.600 29.335 28.738 -0.004 0.000 1.016 84 Q HN 0.399 nan 8.270 nan 0.000 0.503 88 I N 1.146 121.819 120.570 0.172 0.000 2.569 88 I HA 0.847 5.012 4.170 -0.008 0.000 0.296 88 I C -0.277 175.944 176.117 0.173 0.000 1.028 88 I CA -0.991 60.374 61.300 0.109 0.000 1.082 88 I CB 2.171 40.187 38.000 0.025 0.000 1.264 88 I HN 0.667 nan 8.210 nan 0.000 0.429 89 A N 5.456 128.339 122.820 0.105 0.000 2.330 89 A HA 0.587 4.902 4.320 -0.008 0.000 0.327 89 A C -0.868 176.754 177.584 0.064 0.000 1.155 89 A CA -0.510 51.597 52.037 0.116 0.000 0.803 89 A CB 1.555 20.596 19.000 0.068 0.000 1.208 89 A HN 0.670 nan 8.150 nan 0.000 0.477 90 Q N 1.511 121.355 119.800 0.073 0.000 2.322 90 Q HA 0.578 4.913 4.340 -0.008 0.000 0.265 90 Q C -1.211 174.848 176.000 0.099 0.000 0.985 90 Q CA -0.495 55.352 55.803 0.073 0.000 0.849 90 Q CB 1.706 30.480 28.738 0.061 0.000 1.274 90 Q HN 0.961 nan 8.270 nan 0.000 0.449 91 V N 0.743 120.723 119.914 0.110 0.000 2.823 91 V HA 0.798 4.913 4.120 -0.008 0.000 0.312 91 V C -0.206 175.959 176.094 0.117 0.000 1.072 91 V CA -0.606 61.754 62.300 0.100 0.000 0.937 91 V CB 1.665 33.536 31.823 0.081 0.000 1.013 91 V HN 0.838 nan 8.190 nan 0.000 0.430 92 S N 1.357 117.117 115.700 0.101 0.000 2.719 92 S HA 0.445 4.910 4.470 -0.008 0.000 0.285 92 S C 0.557 175.205 174.600 0.079 0.000 1.137 92 S CA 0.160 58.417 58.200 0.096 0.000 1.012 92 S CB 1.323 64.578 63.200 0.092 0.000 1.134 92 S HN 0.804 nan 8.310 nan 0.000 0.544 93 D N 0.743 121.185 120.400 0.070 0.000 2.144 93 D HA 0.270 4.905 4.640 -0.008 0.000 0.200 93 D C 0.341 176.670 176.300 0.048 0.000 0.978 93 D CA 1.515 55.549 54.000 0.057 0.000 0.833 93 D CB -0.035 40.794 40.800 0.048 0.000 0.961 93 D HN 0.805 nan 8.370 nan 0.000 0.470 94 A N -1.272 121.578 122.820 0.049 0.000 2.488 94 A HA 0.641 4.956 4.320 -0.008 0.000 0.295 94 A C 0.278 177.884 177.584 0.037 0.000 1.045 94 A CA -0.078 51.979 52.037 0.034 0.000 0.703 94 A CB 1.175 20.185 19.000 0.017 0.000 1.271 94 A HN 0.372 nan 8.150 nan 0.000 0.400 98 S N -0.927 114.841 115.700 0.114 0.000 3.228 98 S HA -0.153 4.312 4.470 -0.008 0.000 0.282 98 S C 1.235 175.898 174.600 0.105 0.000 1.286 98 S CA 1.016 59.295 58.200 0.131 0.000 1.066 98 S CB -1.653 61.623 63.200 0.127 0.000 1.277 98 S HN 0.533 nan 8.310 nan 0.000 0.661 99 I N 0.204 120.822 120.570 0.079 0.000 2.406 99 I HA -0.025 4.140 4.170 -0.008 0.000 0.249 99 I C 1.360 177.521 176.117 0.073 0.000 1.122 99 I CA 0.677 62.010 61.300 0.055 0.000 1.431 99 I CB -0.211 37.818 38.000 0.048 0.000 1.087 99 I HN 0.208 nan 8.210 nan 0.000 0.424 100 S N 0.781 116.541 115.700 0.101 0.000 2.645 100 S HA 0.049 4.514 4.470 -0.008 0.000 0.266 100 S C 0.817 175.478 174.600 0.101 0.000 1.258 100 S CA -0.681 57.574 58.200 0.092 0.000 0.990 100 S CB 1.250 64.500 63.200 0.083 0.000 0.967 100 S HN 0.184 nan 8.310 nan 0.000 0.556 101 D N 2.200 122.646 120.400 0.077 0.000 2.106 101 D HA -0.104 4.531 4.640 -0.008 0.000 0.191 101 D C -0.663 175.682 176.300 0.076 0.000 0.997 101 D CA 1.527 55.584 54.000 0.097 0.000 0.834 101 D CB -1.504 39.325 40.800 0.049 0.000 0.956 101 D HN 0.398 nan 8.370 nan 0.000 0.448 102 P HA -0.098 nan 4.420 nan 0.000 0.217 102 P C 1.679 179.047 177.300 0.113 0.000 1.150 102 P CA 1.699 64.729 63.100 -0.118 0.000 0.832 102 P CB -0.200 31.253 31.700 -0.412 0.000 0.787 103 G N -0.397 108.509 108.800 0.178 0.000 2.414 103 G HA2 -0.288 3.667 3.960 -0.008 0.000 0.215 103 G HA3 -0.288 3.667 3.960 -0.008 0.000 0.215 103 G C 1.631 176.656 174.900 0.208 0.000 1.188 103 G CA 1.119 46.384 45.100 0.274 0.000 0.783 103 G HN 0.309 nan 8.290 nan 0.000 0.537 104 H N 0.717 119.840 119.070 0.088 0.000 2.319 104 H HA -0.123 4.428 4.556 -0.008 0.000 0.297 104 H C 2.321 177.684 175.328 0.057 0.000 1.097 104 H CA 2.236 58.318 56.048 0.058 0.000 1.285 104 H CB -0.329 29.457 29.762 0.041 0.000 1.368 104 H HN 0.486 nan 8.280 nan 0.000 0.495 105 E N -0.756 119.402 120.200 -0.070 0.000 2.085 105 E HA -0.169 4.176 4.350 -0.008 0.000 0.194 105 E C 2.201 178.780 176.600 -0.035 0.000 0.994 105 E CA 1.155 57.497 56.400 -0.096 0.000 0.801 105 E CB -0.222 29.487 29.700 0.015 0.000 0.743 105 E HN 0.460 nan 8.360 nan 0.000 0.453 106 L N 0.019 121.290 121.223 0.081 0.000 2.093 106 L HA -0.110 4.225 4.340 -0.008 0.000 0.208 106 L C 2.147 178.989 176.870 -0.047 0.000 1.085 106 L CA 1.086 55.943 54.840 0.028 0.000 0.755 106 L CB -0.212 41.856 42.059 0.015 0.000 0.904 106 L HN 0.031 nan 8.230 nan 0.000 0.435 107 V N 0.381 120.271 119.914 -0.040 0.000 2.287 107 V HA -0.310 3.805 4.120 -0.008 0.000 0.248 107 V C 2.391 178.424 176.094 -0.102 0.000 1.053 107 V CA 2.043 64.310 62.300 -0.055 0.000 1.027 107 V CB -0.875 30.947 31.823 -0.002 0.000 0.646 107 V HN 0.542 nan 8.190 nan 0.000 0.447 108 N N 0.374 118.969 118.700 -0.175 0.000 2.149 108 N HA -0.155 4.580 4.740 -0.008 0.000 0.188 108 N C 1.846 177.280 175.510 -0.128 0.000 1.019 108 N CA 1.679 54.627 53.050 -0.168 0.000 0.857 108 N CB -0.398 37.949 38.487 -0.234 0.000 0.997 108 N HN 0.523 nan 8.380 nan 0.000 0.426 109 A N 0.455 123.209 122.820 -0.110 0.000 1.930 109 A HA -0.109 4.206 4.320 -0.008 0.000 0.217 109 A C 2.669 180.189 177.584 -0.107 0.000 1.175 109 A CA 1.052 53.033 52.037 -0.093 0.000 0.627 109 A CB -0.846 18.113 19.000 -0.068 0.000 0.815 109 A HN 0.418 nan 8.150 nan 0.000 0.443 110 C N -0.665 118.572 119.300 -0.106 0.000 2.429 110 C HA -0.055 4.400 4.460 -0.008 0.000 0.277 110 C C 2.540 177.448 174.990 -0.137 0.000 1.262 110 C CA 0.908 59.860 59.018 -0.110 0.000 1.733 110 C CB -1.324 26.358 27.740 -0.096 0.000 2.010 110 C HN 0.635 nan 8.230 nan 0.000 0.483 111 I N 1.140 121.628 120.570 -0.137 0.000 2.286 111 I HA -0.202 3.963 4.170 -0.008 0.000 0.248 111 I C 2.056 177.996 176.117 -0.295 0.000 1.115 111 I CA 1.519 62.720 61.300 -0.165 0.000 1.392 111 I CB -0.533 37.400 38.000 -0.112 0.000 1.065 111 I HN 0.347 nan 8.210 nan 0.000 0.418 112 D N 1.048 121.301 120.400 -0.245 0.000 2.149 112 D HA -0.064 4.571 4.640 -0.008 0.000 0.201 112 D C 1.962 178.046 176.300 -0.360 0.000 0.972 112 D CA 1.377 55.209 54.000 -0.279 0.000 0.835 112 D CB -0.027 40.682 40.800 -0.151 0.000 0.966 112 D HN 0.339 nan 8.370 nan 0.000 0.476 113 A N -0.094 122.580 122.820 -0.244 0.000 2.337 113 A HA 0.061 4.376 4.320 -0.008 0.000 0.227 113 A C -0.284 177.255 177.584 -0.074 0.000 1.259 113 A CA -0.055 51.906 52.037 -0.128 0.000 0.870 113 A CB -0.808 18.149 19.000 -0.071 0.000 0.927 113 A HN 0.312 nan 8.150 nan 0.000 0.497 114 H N -0.992 118.046 119.070 -0.053 0.000 2.713 114 H HA -0.140 4.411 4.556 -0.008 0.000 0.311 114 H C -0.245 175.032 175.328 -0.086 0.000 1.175 114 H CA 0.713 56.724 56.048 -0.060 0.000 1.143 114 H CB -1.730 28.002 29.762 -0.050 0.000 1.434 114 H HN 0.415 nan 8.280 nan 0.000 0.418 115 I N 0.821 121.358 120.570 -0.055 0.000 2.365 115 I HA 0.248 4.413 4.170 -0.008 0.000 0.291 115 I C -1.674 174.370 176.117 -0.122 0.000 1.004 115 I CA -2.291 58.945 61.300 -0.107 0.000 1.311 115 I CB 0.765 38.698 38.000 -0.112 0.000 1.401 115 I HN -0.078 nan 8.210 nan 0.000 0.491 116 P HA 0.186 nan 4.420 nan 0.000 0.272 116 P C -0.703 176.536 177.300 -0.102 0.000 1.223 116 P CA -0.182 62.852 63.100 -0.111 0.000 0.784 116 P CB 0.752 32.405 31.700 -0.079 0.000 0.923 117 V N 3.029 122.898 119.914 -0.076 0.000 2.407 117 V HA 0.243 4.358 4.120 -0.008 0.000 0.291 117 V C -0.145 175.888 176.094 -0.101 0.000 1.018 117 V CA -0.625 61.618 62.300 -0.094 0.000 0.842 117 V CB 1.985 33.775 31.823 -0.055 0.000 0.996 117 V HN 0.192 nan 8.190 nan 0.000 0.426 118 V N 7.696 127.496 119.914 -0.191 0.000 2.311 118 V HA 0.375 4.490 4.120 -0.008 0.000 0.275 118 V C -2.141 173.934 176.094 -0.032 0.000 1.022 118 V CA -1.593 60.617 62.300 -0.150 0.000 0.830 118 V CB 1.686 33.295 31.823 -0.356 0.000 1.012 118 V HN 0.721 nan 8.190 nan 0.000 0.452 119 P HA 0.361 nan 4.420 nan 0.000 0.293 119 P C -0.932 176.402 177.300 0.056 0.000 1.300 119 P CA -0.480 62.642 63.100 0.038 0.000 0.792 119 P CB 1.783 33.498 31.700 0.026 0.000 0.925 120 L N 6.693 127.962 121.223 0.076 0.000 2.350 120 L HA 0.440 4.775 4.340 -0.008 0.000 0.275 120 L C -1.576 175.320 176.870 0.044 0.000 1.099 120 L CA -1.532 53.347 54.840 0.066 0.000 0.808 120 L CB -0.167 41.935 42.059 0.071 0.000 1.149 120 L HN 0.335 nan 8.230 nan 0.000 0.442 121 P HA 0.577 nan 4.420 nan 0.000 0.276 121 P C -0.372 176.943 177.300 0.027 0.000 1.244 121 P CA -0.285 62.832 63.100 0.029 0.000 0.801 121 P CB 1.572 33.289 31.700 0.028 0.000 1.006 122 G N -0.929 107.884 108.800 0.022 0.000 2.321 122 G HA2 0.464 4.419 3.960 -0.008 0.000 0.296 122 G HA3 0.464 4.419 3.960 -0.008 0.000 0.296 122 G C -1.415 173.493 174.900 0.014 0.000 1.287 122 G CA -0.247 44.864 45.100 0.018 0.000 0.846 122 G HN 0.488 nan 8.290 nan 0.000 0.508 123 A N 0.273 123.101 122.820 0.013 0.000 2.567 123 A HA 0.473 4.788 4.320 -0.008 0.000 0.240 123 A C 0.461 178.047 177.584 0.003 0.000 1.053 123 A CA 0.675 52.717 52.037 0.009 0.000 0.755 123 A CB -0.144 18.861 19.000 0.007 0.000 0.978 123 A HN 1.025 nan 8.150 nan 0.000 0.507 124 N N 2.140 120.839 118.700 -0.002 0.000 2.500 124 N HA 0.385 5.120 4.740 -0.008 0.000 0.291 124 N C 0.565 176.079 175.510 0.007 0.000 1.092 124 N CA 0.118 53.162 53.050 -0.010 0.000 0.890 124 N CB 1.851 40.308 38.487 -0.050 0.000 1.466 124 N HN 0.524 nan 8.380 nan 0.000 0.507 125 A N 3.304 126.136 122.820 0.021 0.000 1.902 125 A HA -0.023 4.292 4.320 -0.008 0.000 0.217 125 A C 1.868 179.522 177.584 0.116 0.000 1.181 125 A CA 2.132 54.175 52.037 0.009 0.000 0.623 125 A CB -0.966 17.945 19.000 -0.147 0.000 0.818 125 A HN 0.749 nan 8.150 nan 0.000 0.443 126 G N -0.368 108.604 108.800 0.286 0.000 2.421 126 G HA2 -0.146 3.809 3.960 -0.008 0.000 0.216 126 G HA3 -0.146 3.809 3.960 -0.008 0.000 0.216 126 G C 1.478 176.393 174.900 0.025 0.000 1.171 126 G CA 1.262 46.544 45.100 0.304 0.000 0.775 126 G HN 0.447 nan 8.290 nan 0.000 0.543 127 L N 0.984 122.168 121.223 -0.066 0.000 2.072 127 L HA 0.064 4.399 4.340 -0.008 0.000 0.205 127 L C 2.960 179.799 176.870 -0.052 0.000 1.079 127 L CA 2.349 57.105 54.840 -0.139 0.000 0.752 127 L CB -1.043 40.971 42.059 -0.075 0.000 0.906 127 L HN 0.199 nan 8.230 nan 0.000 0.436 128 T N 0.061 114.617 114.554 0.004 0.000 2.665 128 T HA -0.229 4.116 4.350 -0.008 0.000 0.268 128 T C 1.919 176.679 174.700 0.100 0.000 1.035 128 T CA 1.543 63.668 62.100 0.042 0.000 1.151 128 T CB -0.627 68.266 68.868 0.042 0.000 0.862 128 T HN 0.508 nan 8.240 nan 0.000 0.438 129 A N 1.461 124.356 122.820 0.124 0.000 1.883 129 A HA -0.045 4.270 4.320 -0.008 0.000 0.217 129 A C 2.258 179.950 177.584 0.180 0.000 1.186 129 A CA 1.460 53.652 52.037 0.258 0.000 0.624 129 A CB -0.933 18.178 19.000 0.184 0.000 0.822 129 A HN 0.393 nan 8.150 nan 0.000 0.444 130 L N 0.885 122.126 121.223 0.029 0.000 2.013 130 L HA -0.208 4.127 4.340 -0.008 0.000 0.212 130 L C 2.340 179.181 176.870 -0.048 0.000 1.073 130 L CA 2.489 57.291 54.840 -0.062 0.000 0.753 130 L CB -0.704 41.201 42.059 -0.256 0.000 0.890 130 L HN 0.619 nan 8.230 nan 0.000 0.432 131 I N -2.943 117.603 120.570 -0.040 0.000 2.614 131 I HA -0.043 4.122 4.170 -0.008 0.000 0.258 131 I C 1.947 178.009 176.117 -0.092 0.000 1.189 131 I CA 1.359 62.631 61.300 -0.047 0.000 1.462 131 I CB -0.746 37.239 38.000 -0.025 0.000 1.092 131 I HN 0.204 nan 8.210 nan 0.000 0.442 132 A N 1.091 123.824 122.820 -0.144 0.000 2.308 132 A HA 0.148 4.463 4.320 -0.008 0.000 0.217 132 A C 2.290 179.615 177.584 -0.432 0.000 1.216 132 A CA 0.552 52.362 52.037 -0.378 0.000 0.864 132 A CB -0.497 18.086 19.000 -0.694 0.000 0.902 132 A HN 0.586 nan 8.150 nan 0.000 0.499 133 S N -1.262 114.332 115.700 -0.177 0.000 2.387 133 S HA 0.274 4.739 4.470 -0.008 0.000 0.226 133 S C 1.706 176.257 174.600 -0.083 0.000 1.026 133 S CA 1.479 59.636 58.200 -0.073 0.000 0.972 133 S CB -0.404 62.823 63.200 0.044 0.000 0.814 133 S HN 1.782 nan 8.310 nan 0.000 0.477 134 G N 0.711 109.462 108.800 -0.081 0.000 2.195 134 G HA2 -0.198 3.757 3.960 -0.008 0.000 0.246 134 G HA3 -0.198 3.757 3.960 -0.008 0.000 0.246 134 G C -0.009 174.878 174.900 -0.021 0.000 0.984 134 G CA 0.189 45.256 45.100 -0.055 0.000 0.633 134 G HN 0.543 nan 8.290 nan 0.000 0.525 135 L N 1.275 122.493 121.223 -0.008 0.000 2.417 135 L HA 0.607 4.942 4.340 -0.008 0.000 0.268 135 L C 1.403 178.278 176.870 0.009 0.000 1.158 135 L CA -0.270 54.575 54.840 0.008 0.000 0.819 135 L CB 1.066 43.139 42.059 0.023 0.000 1.112 135 L HN 0.343 nan 8.230 nan 0.000 0.458 136 A N 4.302 127.134 122.820 0.020 0.000 2.526 136 A HA 0.191 4.506 4.320 -0.008 0.000 0.267 136 A C -1.588 176.028 177.584 0.055 0.000 1.095 136 A CA -0.778 51.277 52.037 0.031 0.000 0.775 136 A CB -0.402 18.618 19.000 0.033 0.000 1.036 136 A HN 0.586 nan 8.150 nan 0.000 0.510 137 P HA 0.044 nan 4.420 nan 0.000 0.249 137 P C -0.080 177.358 177.300 0.231 0.000 1.229 137 P CA 0.669 63.822 63.100 0.087 0.000 0.788 137 P CB 0.403 32.129 31.700 0.044 0.000 1.072 138 Q N 0.365 120.273 119.800 0.180 0.000 2.313 138 Q HA 0.373 4.708 4.340 -0.008 0.000 0.260 138 Q C -2.721 173.338 176.000 0.097 0.000 0.972 138 Q CA -1.605 54.300 55.803 0.169 0.000 0.886 138 Q CB 2.085 30.890 28.738 0.112 0.000 1.373 138 Q HN -0.074 nan 8.270 nan 0.000 0.416 139 P HA 0.290 nan 4.420 nan 0.000 0.271 139 P C -1.098 176.309 177.300 0.179 0.000 1.233 139 P CA 0.017 63.148 63.100 0.053 0.000 0.789 139 P CB 0.246 31.955 31.700 0.016 0.000 0.951 140 F N -0.958 119.031 119.950 0.064 0.000 2.668 140 F HA 0.584 5.106 4.527 -0.008 0.000 0.309 140 F C -2.184 173.708 175.800 0.153 0.000 1.117 140 F CA -1.509 56.544 58.000 0.088 0.000 0.951 140 F CB 1.082 40.121 39.000 0.064 0.000 1.323 140 F HN 0.261 nan 8.300 nan 0.000 0.451 141 Y N 4.326 124.854 120.300 0.381 0.000 2.426 141 Y HA 0.540 5.085 4.550 -0.009 0.000 0.325 141 Y C -1.775 174.261 175.900 0.225 0.000 0.989 141 Y CA -2.074 56.144 58.100 0.196 0.000 1.284 141 Y CB 0.865 39.363 38.460 0.063 0.000 1.104 141 Y HN 0.742 nan 8.280 nan 0.000 0.481 142 F N 7.156 127.036 119.950 -0.116 0.000 2.424 142 F HA 0.244 4.767 4.527 -0.008 0.000 0.356 142 F C -0.436 175.058 175.800 -0.510 0.000 1.110 142 F CA -0.005 57.861 58.000 -0.224 0.000 1.161 142 F CB 0.747 39.731 39.000 -0.026 0.000 1.115 142 F HN 0.677 nan 8.300 nan 0.000 0.507 143 Y N 4.884 124.268 120.300 -1.527 0.000 2.609 143 Y HA 0.462 5.007 4.550 -0.008 0.000 0.281 143 Y C 1.283 176.536 175.900 -1.077 0.000 1.132 143 Y CA 0.953 58.396 58.100 -1.096 0.000 1.264 143 Y CB 0.174 38.270 38.460 -0.606 0.000 1.325 143 Y HN 0.860 nan 8.280 nan 0.000 0.514 144 G N 0.461 108.507 108.800 -1.257 0.000 2.503 144 G HA2 -0.272 3.683 3.960 -0.008 0.000 0.235 144 G HA3 -0.272 3.683 3.960 -0.008 0.000 0.235 144 G C -0.775 173.979 174.900 -0.244 0.000 1.179 144 G CA -0.342 44.203 45.100 -0.925 0.000 0.944 144 G HN 0.130 nan 8.290 nan 0.000 0.580 145 F N 1.652 121.640 119.950 0.062 0.000 2.456 145 F HA 0.570 5.091 4.527 -0.010 0.000 0.358 145 F C 1.478 177.426 175.800 0.245 0.000 1.095 145 F CA -0.322 57.781 58.000 0.172 0.000 1.216 145 F CB 0.659 39.746 39.000 0.146 0.000 1.125 145 F HN 0.421 nan 8.300 nan 0.000 0.549 146 L N 2.018 123.421 121.223 0.299 0.000 2.476 146 L HA 0.068 4.403 4.340 -0.008 0.000 0.264 146 L C 0.341 177.320 176.870 0.181 0.000 1.224 146 L CA -0.276 54.666 54.840 0.171 0.000 0.821 146 L CB 0.262 42.237 42.059 -0.140 0.000 1.101 146 L HN 0.546 nan 8.230 nan 0.000 0.488 147 D N -0.323 120.150 120.400 0.121 0.000 2.449 147 D HA 0.112 4.747 4.640 -0.008 0.000 0.236 147 D C 1.132 177.469 176.300 0.062 0.000 1.149 147 D CA 0.676 54.734 54.000 0.097 0.000 0.878 147 D CB 1.007 41.847 40.800 0.068 0.000 1.198 147 D HN 0.496 nan 8.370 nan 0.000 0.446 148 R N 2.676 123.209 120.500 0.055 0.000 2.066 148 R HA 0.065 4.400 4.340 -0.008 0.000 0.232 148 R C 1.414 177.728 176.300 0.024 0.000 1.131 148 R CA 1.896 58.018 56.100 0.037 0.000 0.955 148 R CB -1.695 28.621 30.300 0.028 0.000 0.851 148 R HN 0.564 nan 8.270 nan 0.000 0.432 149 K N 1.242 121.655 120.400 0.022 0.000 2.378 149 K HA 0.480 4.795 4.320 -0.008 0.000 0.288 149 K C -0.512 176.089 176.600 0.002 0.000 1.057 149 K CA -0.471 55.824 56.287 0.013 0.000 0.971 149 K CB -0.260 32.249 32.500 0.015 0.000 0.975 149 K HN 0.388 nan 8.250 nan 0.000 0.475 150 P HA -0.338 nan 4.420 nan 0.000 0.217 150 P C 1.928 179.215 177.300 -0.023 0.000 1.162 150 P CA 3.176 66.264 63.100 -0.019 0.000 0.901 150 P CB -0.365 31.325 31.700 -0.018 0.000 0.793 151 K N -0.703 119.689 120.400 -0.014 0.000 2.097 151 K HA -0.195 4.120 4.320 -0.008 0.000 0.206 151 K C 1.980 178.573 176.600 -0.011 0.000 1.049 151 K CA 2.544 58.823 56.287 -0.012 0.000 0.933 151 K CB -1.748 30.749 32.500 -0.005 0.000 0.717 151 K HN 0.497 nan 8.250 nan 0.000 0.442 152 D N -0.984 119.415 120.400 -0.002 0.000 2.269 152 D HA -0.001 4.634 4.640 -0.008 0.000 0.208 152 D C 1.934 178.233 176.300 -0.002 0.000 0.963 152 D CA 0.663 54.668 54.000 0.008 0.000 0.864 152 D CB 0.118 40.932 40.800 0.023 0.000 0.936 152 D HN 0.514 nan 8.370 nan 0.000 0.505 153 R N 0.903 121.388 120.500 -0.025 0.000 2.052 153 R HA -0.002 4.333 4.340 -0.008 0.000 0.226 153 R C 1.699 177.940 176.300 -0.098 0.000 1.145 153 R CA 0.767 56.828 56.100 -0.064 0.000 0.952 153 R CB 0.162 30.415 30.300 -0.078 0.000 0.847 153 R HN -0.081 nan 8.270 nan 0.000 0.431 154 K N 0.302 120.651 120.400 -0.085 0.000 2.160 154 K HA -0.167 4.148 4.320 -0.008 0.000 0.206 154 K C 1.910 178.470 176.600 -0.067 0.000 1.047 154 K CA 1.502 57.735 56.287 -0.090 0.000 0.930 154 K CB -0.140 32.321 32.500 -0.065 0.000 0.720 154 K HN 0.291 nan 8.250 nan 0.000 0.450 155 A N 1.917 124.713 122.820 -0.040 0.000 1.898 155 A HA -0.157 4.158 4.320 -0.008 0.000 0.214 155 A C 2.022 179.601 177.584 -0.008 0.000 1.183 155 A CA 1.225 53.252 52.037 -0.016 0.000 0.622 155 A CB -0.284 18.716 19.000 -0.000 0.000 0.824 155 A HN 0.504 nan 8.150 nan 0.000 0.444 156 E N -0.012 120.178 120.200 -0.017 0.000 2.204 156 E HA -0.097 4.248 4.350 -0.008 0.000 0.194 156 E C 1.700 178.274 176.600 -0.043 0.000 0.989 156 E CA 1.042 57.438 56.400 -0.007 0.000 0.824 156 E CB -0.429 29.280 29.700 0.014 0.000 0.756 156 E HN 0.626 nan 8.360 nan 0.000 0.477 157 I N 1.883 122.390 120.570 -0.104 0.000 2.163 157 I HA -0.219 3.946 4.170 -0.008 0.000 0.240 157 I C 2.728 178.882 176.117 0.062 0.000 1.081 157 I CA 1.089 62.308 61.300 -0.136 0.000 1.353 157 I CB -0.383 37.407 38.000 -0.349 0.000 1.054 157 I HN 0.204 nan 8.210 nan 0.000 0.407 158 A N 0.780 123.617 122.820 0.029 0.000 1.986 158 A HA -0.168 4.147 4.320 -0.008 0.000 0.220 158 A C 2.231 179.870 177.584 0.092 0.000 1.171 158 A CA 1.939 54.024 52.037 0.079 0.000 0.640 158 A CB -1.363 17.657 19.000 0.034 0.000 0.811 158 A HN 0.510 nan 8.150 nan 0.000 0.451 159 G N -2.047 106.794 108.800 0.069 0.000 3.026 159 G HA2 0.310 4.265 3.960 -0.008 0.000 0.208 159 G HA3 0.310 4.265 3.960 -0.008 0.000 0.208 159 G C 0.634 175.569 174.900 0.060 0.000 1.169 159 G CA 0.338 45.471 45.100 0.055 0.000 0.788 159 G HN 0.334 nan 8.290 nan 0.000 0.533 160 L N -0.131 121.165 121.223 0.122 0.000 3.135 160 L HA 0.460 4.795 4.340 -0.008 0.000 0.279 160 L C 2.127 179.032 176.870 0.058 0.000 1.200 160 L CA 0.004 54.911 54.840 0.111 0.000 1.016 160 L CB 0.579 42.788 42.059 0.251 0.000 1.391 160 L HN 0.107 nan 8.230 nan 0.000 0.588 161 A N -0.967 121.905 122.820 0.087 0.000 2.206 161 A HA 0.011 4.326 4.320 -0.008 0.000 0.211 161 A C 1.654 179.096 177.584 -0.237 0.000 1.158 161 A CA 0.762 52.736 52.037 -0.106 0.000 0.761 161 A CB -0.035 19.062 19.000 0.163 0.000 0.801 161 A HN 0.368 nan 8.150 nan 0.000 0.473 162 Q N -0.370 119.341 119.800 -0.148 0.000 2.317 162 Q HA 0.149 4.484 4.340 -0.008 0.000 0.220 162 Q C -0.037 175.871 176.000 -0.153 0.000 0.873 162 Q CA -0.028 55.695 55.803 -0.133 0.000 0.936 162 Q CB 0.004 28.695 28.738 -0.078 0.000 1.105 162 Q HN 0.357 nan 8.270 nan 0.000 0.520 163 R N 2.935 123.323 120.500 -0.186 0.000 2.523 163 R HA -0.039 4.296 4.340 -0.008 0.000 0.281 163 R C -1.587 174.615 176.300 -0.163 0.000 0.969 163 R CA -0.655 55.330 56.100 -0.193 0.000 1.093 163 R CB -0.328 29.820 30.300 -0.253 0.000 0.917 163 R HN 0.085 nan 8.270 nan 0.000 0.408 164 P HA -0.003 nan 4.420 nan 0.000 0.251 164 P C -0.115 177.152 177.300 -0.055 0.000 1.223 164 P CA 0.434 63.483 63.100 -0.085 0.000 0.796 164 P CB 0.445 32.108 31.700 -0.062 0.000 1.068 165 E N 0.005 120.182 120.200 -0.039 0.000 2.280 165 E HA 0.184 4.529 4.350 -0.008 0.000 0.264 165 E C -0.565 176.060 176.600 0.042 0.000 1.064 165 E CA -0.536 55.877 56.400 0.022 0.000 0.900 165 E CB -0.226 29.516 29.700 0.070 0.000 1.123 165 E HN -0.230 nan 8.360 nan 0.000 0.418 166 T N 1.715 116.317 114.554 0.080 0.000 2.905 166 T HA 0.154 4.499 4.350 -0.008 0.000 0.299 166 T C 0.052 174.818 174.700 0.110 0.000 1.024 166 T CA 0.229 62.379 62.100 0.082 0.000 1.151 166 T CB -0.222 68.693 68.868 0.079 0.000 0.987 166 T HN 0.229 nan 8.240 nan 0.000 0.535 167 L N 4.004 125.253 121.223 0.043 0.000 2.334 167 L HA 0.639 4.974 4.340 -0.008 0.000 0.276 167 L C -0.059 176.633 176.870 -0.298 0.000 1.014 167 L CA -0.544 54.248 54.840 -0.080 0.000 0.815 167 L CB 1.523 43.527 42.059 -0.091 0.000 1.268 167 L HN 0.537 nan 8.230 nan 0.000 0.428 168 I N 2.037 122.298 120.570 -0.515 0.000 2.447 168 I HA 0.470 4.635 4.170 -0.008 0.000 0.287 168 I C -1.066 174.602 176.117 -0.748 0.000 1.023 168 I CA -0.276 60.774 61.300 -0.416 0.000 1.083 168 I CB 1.361 39.280 38.000 -0.135 0.000 1.245 168 I HN 0.348 nan 8.210 nan 0.000 0.434 169 F N 4.496 124.357 119.950 -0.148 0.000 2.598 169 F HA 0.614 5.137 4.527 -0.006 0.000 0.327 169 F C -0.494 175.188 175.800 -0.197 0.000 1.057 169 F CA -0.809 57.037 58.000 -0.257 0.000 0.957 169 F CB 1.289 40.210 39.000 -0.132 0.000 1.278 169 F HN 0.167 nan 8.300 nan 0.000 0.484 170 Y N 0.252 120.417 120.300 -0.225 0.000 2.487 170 Y HA 0.674 5.219 4.550 -0.009 0.000 0.337 170 Y C -0.369 175.157 175.900 -0.623 0.000 1.076 170 Y CA -1.605 56.159 58.100 -0.560 0.000 1.115 170 Y CB 1.785 39.569 38.460 -1.127 0.000 1.235 170 Y HN 0.445 nan 8.280 nan 0.000 0.468 171 E N 0.533 120.673 120.200 -0.100 0.000 2.343 171 E HA 0.742 5.087 4.350 -0.008 0.000 0.278 171 E C -1.468 175.325 176.600 0.322 0.000 0.910 171 E CA -0.765 55.717 56.400 0.136 0.000 0.757 171 E CB 1.825 31.552 29.700 0.046 0.000 1.218 171 E HN 0.718 nan 8.360 nan 0.000 0.435 172 A N 4.761 127.804 122.820 0.371 0.000 2.371 172 A HA 0.467 4.782 4.320 -0.008 0.000 0.257 172 A C -1.646 175.972 177.584 0.057 0.000 1.089 172 A CA -0.921 51.259 52.037 0.238 0.000 0.794 172 A CB 0.041 19.119 19.000 0.130 0.000 1.029 172 A HN 0.631 nan 8.150 nan 0.000 0.488 173 P HA -0.271 nan 4.420 nan 0.000 0.215 173 P C 0.904 178.204 177.300 -0.001 0.000 1.163 173 P CA 2.378 65.563 63.100 0.142 0.000 0.894 173 P CB -0.439 31.411 31.700 0.250 0.000 0.791 174 H N -1.443 117.650 119.070 0.039 0.000 2.543 174 H HA 0.082 4.632 4.556 -0.010 0.000 0.286 174 H C 1.901 177.219 175.328 -0.017 0.000 1.037 174 H CA 0.829 56.877 56.048 0.001 0.000 1.250 174 H CB -0.671 29.095 29.762 0.007 0.000 1.373 174 H HN 0.094 nan 8.280 nan 0.000 0.580 175 R N -0.458 119.760 120.500 -0.471 0.000 2.365 175 R HA 0.141 4.476 4.340 -0.008 0.000 0.223 175 R C 1.415 177.594 176.300 -0.202 0.000 0.899 175 R CA 0.036 55.944 56.100 -0.320 0.000 1.059 175 R CB 0.223 30.306 30.300 -0.362 0.000 1.086 175 R HN 0.252 nan 8.270 nan 0.000 0.522 176 L N 1.974 123.067 121.223 -0.217 0.000 2.012 176 L HA -0.226 4.109 4.340 -0.008 0.000 0.210 176 L C 2.194 178.950 176.870 -0.190 0.000 1.073 176 L CA 1.947 56.641 54.840 -0.244 0.000 0.748 176 L CB -0.337 41.457 42.059 -0.442 0.000 0.891 176 L HN -0.003 nan 8.230 nan 0.000 0.431 177 K N -0.563 119.735 120.400 -0.170 0.000 2.009 177 K HA -0.301 4.014 4.320 -0.008 0.000 0.210 177 K C 2.328 178.863 176.600 -0.109 0.000 1.049 177 K CA 2.107 58.316 56.287 -0.130 0.000 0.929 177 K CB -0.179 32.247 32.500 -0.123 0.000 0.714 177 K HN 0.142 nan 8.250 nan 0.000 0.440 178 K N 0.103 120.439 120.400 -0.107 0.000 2.097 178 K HA -0.053 4.262 4.320 -0.008 0.000 0.205 178 K C 1.821 178.349 176.600 -0.120 0.000 1.050 178 K CA 1.983 58.212 56.287 -0.096 0.000 0.938 178 K CB -0.286 32.166 32.500 -0.080 0.000 0.718 178 K HN 0.176 nan 8.250 nan 0.000 0.442 179 T N 1.000 115.470 114.554 -0.140 0.000 2.867 179 T HA -0.030 4.315 4.350 -0.008 0.000 0.268 179 T C 1.586 176.168 174.700 -0.197 0.000 1.057 179 T CA 1.171 63.161 62.100 -0.182 0.000 1.136 179 T CB -0.107 68.650 68.868 -0.185 0.000 0.874 179 T HN 0.116 nan 8.240 nan 0.000 0.466 180 L N 0.612 121.747 121.223 -0.148 0.000 2.093 180 L HA -0.102 4.233 4.340 -0.008 0.000 0.208 180 L C 2.844 179.647 176.870 -0.111 0.000 1.085 180 L CA 1.247 56.018 54.840 -0.116 0.000 0.755 180 L CB -0.536 41.488 42.059 -0.059 0.000 0.904 180 L HN 0.303 nan 8.230 nan 0.000 0.435 181 Q N -0.238 119.500 119.800 -0.103 0.000 2.016 181 Q HA -0.157 4.178 4.340 -0.008 0.000 0.200 181 Q C 2.062 177.994 176.000 -0.113 0.000 0.978 181 Q CA 1.334 57.086 55.803 -0.086 0.000 0.833 181 Q CB -0.127 28.567 28.738 -0.073 0.000 0.895 181 Q HN 0.482 nan 8.270 nan 0.000 0.427 182 N N 0.958 119.571 118.700 -0.145 0.000 2.061 182 N HA -0.166 4.569 4.740 -0.008 0.000 0.193 182 N C 1.897 177.246 175.510 -0.269 0.000 1.030 182 N CA 1.077 54.017 53.050 -0.182 0.000 0.856 182 N CB -0.390 37.980 38.487 -0.194 0.000 1.023 182 N HN 0.196 nan 8.380 nan 0.000 0.424 183 L N 0.694 121.713 121.223 -0.340 0.000 2.043 183 L HA -0.198 4.137 4.340 -0.008 0.000 0.212 183 L C 2.344 179.031 176.870 -0.304 0.000 1.075 183 L CA 1.498 56.038 54.840 -0.500 0.000 0.752 183 L CB -0.444 41.373 42.059 -0.403 0.000 0.891 183 L HN 0.163 nan 8.230 nan 0.000 0.432 184 A N -0.686 122.052 122.820 -0.138 0.000 1.968 184 A HA -0.007 4.308 4.320 -0.008 0.000 0.217 184 A C 2.458 180.030 177.584 -0.022 0.000 1.169 184 A CA 1.287 53.304 52.037 -0.033 0.000 0.638 184 A CB -0.497 18.493 19.000 -0.016 0.000 0.812 184 A HN 0.401 nan 8.150 nan 0.000 0.446 185 A N -0.631 122.151 122.820 -0.063 0.000 1.930 185 A HA 0.203 4.518 4.320 -0.008 0.000 0.217 185 A C 2.236 179.808 177.584 -0.020 0.000 1.175 185 A CA 1.757 53.769 52.037 -0.041 0.000 0.627 185 A CB -0.910 18.054 19.000 -0.059 0.000 0.815 185 A HN 0.661 nan 8.150 nan 0.000 0.443 186 G N -2.560 106.205 108.800 -0.059 0.000 2.662 186 G HA2 0.202 4.157 3.960 -0.008 0.000 0.212 186 G HA3 0.202 4.157 3.960 -0.008 0.000 0.212 186 G C 1.062 176.109 174.900 0.246 0.000 1.141 186 G CA 0.440 45.545 45.100 0.009 0.000 0.797 186 G HN 0.352 nan 8.290 nan 0.000 0.531 187 F N 0.766 120.705 119.950 -0.018 0.000 2.622 187 F HA 0.396 4.919 4.527 -0.007 0.000 0.288 187 F C 1.439 177.239 175.800 -0.001 0.000 1.120 187 F CA -0.002 57.995 58.000 -0.004 0.000 1.423 187 F CB 0.122 39.126 39.000 0.007 0.000 1.127 187 F HN 0.246 nan 8.300 nan 0.000 0.588 188 G N 0.862 109.772 108.800 0.184 0.000 2.906 188 G HA2 -0.154 3.801 3.960 -0.008 0.000 0.686 188 G HA3 -0.154 3.801 3.960 -0.008 0.000 0.686 188 G C 0.023 174.979 174.900 0.093 0.000 1.170 188 G CA -0.470 44.693 45.100 0.103 0.000 0.775 188 G HN 0.001 nan 8.290 nan 0.000 0.630 189 D N 0.504 120.939 120.400 0.058 0.000 2.178 189 D HA -0.112 4.523 4.640 -0.008 0.000 0.201 189 D C 2.414 178.746 176.300 0.053 0.000 0.980 189 D CA 1.535 55.563 54.000 0.047 0.000 0.842 189 D CB 0.179 40.998 40.800 0.032 0.000 0.948 189 D HN 0.787 nan 8.370 nan 0.000 0.472 190 E N 1.219 121.450 120.200 0.051 0.000 2.208 190 E HA -0.161 4.184 4.350 -0.008 0.000 0.193 190 E C 1.045 177.677 176.600 0.054 0.000 0.988 190 E CA 0.011 56.437 56.400 0.045 0.000 0.828 190 E CB -0.323 29.396 29.700 0.033 0.000 0.763 190 E HN -0.036 nan 8.360 nan 0.000 0.478 191 R N 3.009 123.554 120.500 0.075 0.000 2.485 191 R HA 0.024 4.359 4.340 -0.008 0.000 0.304 191 R C -2.349 174.004 176.300 0.089 0.000 0.934 191 R CA -1.007 55.145 56.100 0.087 0.000 1.102 191 R CB -0.030 30.361 30.300 0.152 0.000 0.906 191 R HN -0.001 nan 8.270 nan 0.000 0.407 192 P HA 0.234 nan 4.420 nan 0.000 0.271 192 P C -1.385 175.968 177.300 0.088 0.000 1.218 192 P CA -0.033 63.105 63.100 0.063 0.000 0.780 192 P CB 1.603 33.329 31.700 0.043 0.000 0.901 193 A N 1.619 124.490 122.820 0.085 0.000 2.599 193 A HA 0.762 5.077 4.320 -0.008 0.000 0.290 193 A C -1.654 175.984 177.584 0.091 0.000 1.101 193 A CA -0.528 51.574 52.037 0.107 0.000 0.674 193 A CB 1.189 20.263 19.000 0.124 0.000 1.277 193 A HN 0.288 nan 8.150 nan 0.000 0.419 194 V N 0.479 120.461 119.914 0.112 0.000 2.851 194 V HA 0.466 4.581 4.120 -0.008 0.000 0.307 194 V C -1.024 175.154 176.094 0.141 0.000 1.129 194 V CA -0.332 62.039 62.300 0.118 0.000 0.932 194 V CB 1.821 33.731 31.823 0.146 0.000 1.024 194 V HN 0.789 nan 8.190 nan 0.000 0.426 195 L N 3.270 124.566 121.223 0.122 0.000 2.317 195 L HA 0.672 5.007 4.340 -0.008 0.000 0.281 195 L C -0.506 176.399 176.870 0.058 0.000 1.024 195 L CA -0.392 54.549 54.840 0.168 0.000 0.810 195 L CB 1.804 43.988 42.059 0.209 0.000 1.240 195 L HN 0.725 nan 8.230 nan 0.000 0.427 196 C N 4.477 123.765 119.300 -0.019 0.000 2.316 196 C HA 0.486 4.941 4.460 -0.008 0.000 0.324 196 C C 0.012 174.740 174.990 -0.436 0.000 1.226 196 C CA -0.560 58.223 59.018 -0.393 0.000 1.450 196 C CB 0.788 28.255 27.740 -0.454 0.000 2.123 196 C HN 0.917 nan 8.230 nan 0.000 0.454 197 R N 3.931 124.087 120.500 -0.573 0.000 2.532 197 R HA 0.340 4.674 4.340 -0.008 0.000 0.295 197 R C 0.033 176.042 176.300 -0.485 0.000 0.968 197 R CA -0.017 55.620 56.100 -0.773 0.000 0.916 197 R CB 0.645 30.552 30.300 -0.655 0.000 1.124 197 R HN 0.818 nan 8.270 nan 0.000 0.463 198 E N 1.694 121.651 120.200 -0.404 0.000 2.476 198 E HA -0.238 4.107 4.350 -0.008 0.000 0.251 198 E C -0.537 175.940 176.600 -0.206 0.000 1.130 198 E CA 0.440 56.702 56.400 -0.231 0.000 0.736 198 E CB -1.263 28.356 29.700 -0.134 0.000 1.298 198 E HN 0.406 nan 8.360 nan 0.000 0.400 199 L N 1.416 122.493 121.223 -0.244 0.000 2.628 199 L HA -0.009 4.326 4.340 -0.008 0.000 0.274 199 L C 1.555 178.357 176.870 -0.114 0.000 1.209 199 L CA 2.303 57.027 54.840 -0.194 0.000 0.930 199 L CB -0.072 41.879 42.059 -0.179 0.000 1.183 199 L HN 0.563 nan 8.230 nan 0.000 0.492 200 T N 0.737 115.245 114.554 -0.076 0.000 5.979 200 T HA -0.209 4.136 4.350 -0.008 0.000 0.273 200 T C 0.386 175.049 174.700 -0.063 0.000 2.195 200 T CA 1.483 63.554 62.100 -0.048 0.000 3.693 200 T CB -1.791 67.056 68.868 -0.035 0.000 0.944 200 T HN 0.714 nan 8.240 nan 0.000 1.117 201 K N 0.154 120.505 120.400 -0.083 0.000 2.211 201 K HA 0.688 5.003 4.320 -0.008 0.000 0.237 201 K C 1.327 177.845 176.600 -0.137 0.000 1.002 201 K CA -0.589 55.640 56.287 -0.096 0.000 0.885 201 K CB 1.003 33.455 32.500 -0.081 0.000 1.136 201 K HN 0.101 nan 8.250 nan 0.000 0.448 202 R N 0.284 120.655 120.500 -0.215 0.000 2.159 202 R HA -0.223 4.112 4.340 -0.008 0.000 0.252 202 R C 0.482 176.473 176.300 -0.515 0.000 1.144 202 R CA 2.061 57.898 56.100 -0.439 0.000 0.961 202 R CB -0.154 29.739 30.300 -0.679 0.000 0.877 202 R HN 0.547 nan 8.270 nan 0.000 0.444 203 Y N 0.632 120.910 120.300 -0.038 0.000 2.801 203 Y HA 0.265 4.810 4.550 -0.008 0.000 0.318 203 Y C -0.372 175.487 175.900 -0.069 0.000 1.073 203 Y CA -0.755 57.322 58.100 -0.037 0.000 1.360 203 Y CB -0.260 38.186 38.460 -0.024 0.000 1.220 203 Y HN 0.184 nan 8.280 nan 0.000 0.536 204 E N 2.382 122.578 120.200 -0.007 0.000 2.502 204 E HA -0.032 4.313 4.350 -0.008 0.000 0.261 204 E C -0.277 176.284 176.600 -0.066 0.000 0.974 204 E CA 0.447 56.797 56.400 -0.083 0.000 0.936 204 E CB 0.534 30.195 29.700 -0.066 0.000 0.926 204 E HN 0.541 nan 8.360 nan 0.000 0.459 205 E N 4.093 124.162 120.200 -0.218 0.000 2.347 205 E HA 0.243 4.588 4.350 -0.008 0.000 0.285 205 E C -1.771 174.653 176.600 -0.293 0.000 0.925 205 E CA -0.646 55.679 56.400 -0.125 0.000 0.779 205 E CB 0.692 30.359 29.700 -0.055 0.000 1.233 205 E HN 0.354 nan 8.360 nan 0.000 0.414 206 F N 3.387 123.306 119.950 -0.052 0.000 2.443 206 F HA 0.487 5.009 4.527 -0.008 0.000 0.335 206 F C -0.436 175.310 175.800 -0.090 0.000 1.104 206 F CA -0.700 57.266 58.000 -0.055 0.000 1.013 206 F CB 1.165 40.143 39.000 -0.037 0.000 1.136 206 F HN 0.309 nan 8.300 nan 0.000 0.470 207 L N 4.543 125.781 121.223 0.025 0.000 2.349 207 L HA 0.580 4.915 4.340 -0.008 0.000 0.278 207 L C -0.476 176.374 176.870 -0.033 0.000 0.996 207 L CA -0.488 54.288 54.840 -0.107 0.000 0.825 207 L CB 1.593 43.430 42.059 -0.370 0.000 1.243 207 L HN 0.507 nan 8.230 nan 0.000 0.412 208 R N 2.213 122.701 120.500 -0.020 0.000 2.562 208 R HA 0.932 5.267 4.340 -0.008 0.000 0.298 208 R C -0.108 176.188 176.300 -0.006 0.000 0.961 208 R CA -0.859 55.248 56.100 0.011 0.000 0.881 208 R CB 2.241 32.553 30.300 0.020 0.000 1.159 208 R HN 0.794 nan 8.270 nan 0.000 0.450 209 G N 0.468 109.276 108.800 0.013 0.000 2.325 209 G HA2 0.110 4.065 3.960 -0.008 0.000 0.295 209 G HA3 0.110 4.065 3.960 -0.008 0.000 0.295 209 G C -1.011 173.910 174.900 0.035 0.000 1.274 209 G CA -0.566 44.545 45.100 0.017 0.000 0.857 209 G HN 0.566 nan 8.290 nan 0.000 0.499 210 S N -0.983 114.740 115.700 0.039 0.000 2.624 210 S HA 0.480 4.945 4.470 -0.008 0.000 0.263 210 S C 1.544 176.179 174.600 0.058 0.000 1.287 210 S CA -0.120 58.110 58.200 0.050 0.000 0.990 210 S CB 1.011 64.238 63.200 0.044 0.000 0.950 210 S HN 0.673 nan 8.310 nan 0.000 0.561 211 L N 1.256 122.519 121.223 0.067 0.000 2.027 211 L HA -0.006 4.329 4.340 -0.008 0.000 0.206 211 L C 3.136 180.034 176.870 0.047 0.000 1.074 211 L CA 1.502 56.378 54.840 0.061 0.000 0.745 211 L CB -1.224 40.876 42.059 0.068 0.000 0.898 211 L HN 0.947 nan 8.230 nan 0.000 0.433 212 A N 0.216 123.061 122.820 0.043 0.000 1.873 212 A HA -0.295 4.019 4.320 -0.008 0.000 0.218 212 A C 2.142 179.757 177.584 0.052 0.000 1.193 212 A CA 2.166 54.225 52.037 0.037 0.000 0.629 212 A CB -0.701 18.318 19.000 0.032 0.000 0.826 212 A HN 0.476 nan 8.150 nan 0.000 0.447 213 E N -0.558 119.676 120.200 0.058 0.000 2.097 213 E HA -0.207 4.138 4.350 -0.008 0.000 0.196 213 E C 1.895 178.564 176.600 0.115 0.000 1.000 213 E CA 1.505 57.949 56.400 0.074 0.000 0.804 213 E CB -0.299 29.435 29.700 0.056 0.000 0.740 213 E HN 0.676 nan 8.360 nan 0.000 0.454 214 L N -0.155 121.131 121.223 0.105 0.000 2.307 214 L HA 0.040 4.375 4.340 -0.008 0.000 0.211 214 L C 2.454 179.444 176.870 0.201 0.000 1.099 214 L CA 0.447 55.384 54.840 0.162 0.000 0.816 214 L CB -0.234 41.881 42.059 0.093 0.000 0.952 214 L HN 0.088 nan 8.230 nan 0.000 0.455 215 A N 0.758 123.638 122.820 0.100 0.000 1.883 215 A HA -0.230 4.085 4.320 -0.008 0.000 0.217 215 A C 2.066 179.680 177.584 0.050 0.000 1.186 215 A CA 1.994 54.060 52.037 0.048 0.000 0.624 215 A CB -0.591 18.413 19.000 0.005 0.000 0.822 215 A HN 0.407 nan 8.150 nan 0.000 0.444 216 N N -1.142 117.601 118.700 0.071 0.000 2.061 216 N HA -0.228 4.507 4.740 -0.008 0.000 0.193 216 N C 1.409 176.965 175.510 0.078 0.000 1.030 216 N CA 1.764 54.850 53.050 0.060 0.000 0.856 216 N CB -0.716 37.818 38.487 0.078 0.000 1.023 216 N HN 0.824 nan 8.380 nan 0.000 0.424 217 W N 1.868 123.158 121.300 -0.016 0.000 2.363 217 W HA -0.027 4.629 4.660 -0.006 0.000 0.296 217 W C 2.224 178.729 176.519 -0.024 0.000 1.212 217 W CA 1.994 59.333 57.345 -0.009 0.000 1.260 217 W CB -0.368 29.096 29.460 0.007 0.000 1.131 217 W HN 0.084 nan 8.180 nan 0.000 0.530 218 A N 0.790 123.516 122.820 -0.157 0.000 1.972 218 A HA -0.036 4.279 4.320 -0.008 0.000 0.219 218 A C 2.076 179.406 177.584 -0.422 0.000 1.169 218 A CA 2.157 53.922 52.037 -0.454 0.000 0.635 218 A CB -1.411 17.497 19.000 -0.154 0.000 0.810 218 A HN 0.456 nan 8.150 nan 0.000 0.446 219 A N -0.599 122.065 122.820 -0.260 0.000 2.119 219 A HA 0.046 4.361 4.320 -0.008 0.000 0.217 219 A C 2.198 179.649 177.584 -0.222 0.000 1.153 219 A CA 2.002 53.921 52.037 -0.198 0.000 0.692 219 A CB -0.805 18.127 19.000 -0.114 0.000 0.799 219 A HN 0.739 nan 8.150 nan 0.000 0.458 220 T N -3.597 110.773 114.554 -0.307 0.000 3.037 220 T HA 0.193 4.538 4.350 -0.008 0.000 0.251 220 T C 0.220 174.728 174.700 -0.320 0.000 1.079 220 T CA 0.499 62.446 62.100 -0.255 0.000 1.067 220 T CB -0.141 68.619 68.868 -0.180 0.000 0.948 220 T HN 0.319 nan 8.240 nan 0.000 0.496 221 D N 0.876 120.958 120.400 -0.531 0.000 2.340 221 D HA 0.368 5.003 4.640 -0.008 0.000 0.240 221 D C -0.720 175.394 176.300 -0.311 0.000 1.001 221 D CA -0.420 53.309 54.000 -0.451 0.000 0.888 221 D CB 1.802 42.208 40.800 -0.657 0.000 1.310 221 D HN -0.076 nan 8.370 nan 0.000 0.474 222 T N 1.845 116.305 114.554 -0.156 0.000 2.576 222 T HA 0.093 4.438 4.350 -0.008 0.000 0.251 222 T C -0.180 174.501 174.700 -0.032 0.000 1.050 222 T CA 0.125 62.182 62.100 -0.071 0.000 1.286 222 T CB -0.370 68.486 68.868 -0.021 0.000 1.028 222 T HN 0.134 nan 8.240 nan 0.000 0.509 223 V N 6.973 126.873 119.914 -0.024 0.000 2.350 223 V HA 0.477 4.592 4.120 -0.008 0.000 0.276 223 V C 0.355 176.557 176.094 0.180 0.000 1.028 223 V CA -0.668 61.683 62.300 0.086 0.000 0.860 223 V CB 0.866 32.660 31.823 -0.049 0.000 0.990 223 V HN 0.646 nan 8.190 nan 0.000 0.453 224 R N 2.906 123.571 120.500 0.275 0.000 2.795 224 R HA 0.790 5.125 4.340 -0.008 0.000 0.275 224 R C 0.259 176.683 176.300 0.207 0.000 0.981 224 R CA -0.094 56.125 56.100 0.197 0.000 0.917 224 R CB 1.867 32.231 30.300 0.108 0.000 1.202 224 R HN 1.032 nan 8.270 nan 0.000 0.469 225 G N 1.122 110.007 108.800 0.141 0.000 2.819 225 G HA2 -0.259 3.696 3.960 -0.008 0.000 0.682 225 G HA3 -0.259 3.696 3.960 -0.008 0.000 0.682 225 G C -0.577 174.397 174.900 0.122 0.000 1.481 225 G CA -0.398 44.739 45.100 0.062 0.000 0.904 225 G HN 0.660 nan 8.290 nan 0.000 0.563 226 E N -0.722 119.518 120.200 0.066 0.000 2.366 226 E HA 0.523 4.868 4.350 -0.008 0.000 0.266 226 E C -0.434 176.178 176.600 0.021 0.000 1.051 226 E CA -0.412 56.075 56.400 0.144 0.000 0.884 226 E CB 0.329 30.092 29.700 0.105 0.000 1.006 226 E HN 0.310 nan 8.360 nan 0.000 0.417 227 F N 2.238 122.193 119.950 0.009 0.000 2.480 227 F HA 0.282 4.805 4.527 -0.006 0.000 0.329 227 F C -0.157 175.636 175.800 -0.011 0.000 1.091 227 F CA -0.786 57.212 58.000 -0.003 0.000 0.972 227 F CB 1.611 40.638 39.000 0.044 0.000 1.150 227 F HN 0.147 nan 8.300 nan 0.000 0.467 228 V N 3.827 123.823 119.914 0.136 0.000 2.546 228 V HA 0.408 4.523 4.120 -0.008 0.000 0.284 228 V C -0.387 175.857 176.094 0.250 0.000 1.050 228 V CA -0.678 61.755 62.300 0.221 0.000 0.981 228 V CB 1.322 33.245 31.823 0.167 0.000 0.990 228 V HN 0.461 nan 8.190 nan 0.000 0.474 229 V N 6.535 126.607 119.914 0.264 0.000 2.376 229 V HA 0.450 4.565 4.120 -0.008 0.000 0.287 229 V C -0.393 175.855 176.094 0.256 0.000 1.015 229 V CA -0.404 62.045 62.300 0.248 0.000 0.834 229 V CB 1.320 33.282 31.823 0.232 0.000 1.001 229 V HN 0.643 nan 8.190 nan 0.000 0.428 230 L N 5.629 126.969 121.223 0.195 0.000 2.322 230 L HA 0.774 5.109 4.340 -0.008 0.000 0.279 230 L C -0.367 176.608 176.870 0.174 0.000 1.036 230 L CA -0.496 54.431 54.840 0.144 0.000 0.807 230 L CB 1.902 44.023 42.059 0.103 0.000 1.226 230 L HN 0.355 nan 8.230 nan 0.000 0.433 231 V N 1.303 121.321 119.914 0.174 0.000 2.569 231 V HA 0.577 4.692 4.120 -0.008 0.000 0.301 231 V C 0.488 176.664 176.094 0.138 0.000 1.044 231 V CA -0.810 61.628 62.300 0.230 0.000 0.874 231 V CB 1.568 33.660 31.823 0.450 0.000 1.002 231 V HN 0.859 nan 8.190 nan 0.000 0.424 232 G N 2.746 111.603 108.800 0.095 0.000 2.594 232 G HA2 0.476 4.431 3.960 -0.008 0.000 0.243 232 G HA3 0.476 4.431 3.960 -0.008 0.000 0.243 232 G C 0.544 175.439 174.900 -0.010 0.000 1.229 232 G CA 0.341 45.466 45.100 0.041 0.000 0.843 232 G HN 1.068 nan 8.290 nan 0.000 0.578 233 G N -0.158 108.621 108.800 -0.035 0.000 2.599 233 G HA2 0.278 4.233 3.960 -0.008 0.000 0.264 233 G HA3 0.278 4.233 3.960 -0.008 0.000 0.264 233 G C 0.351 175.176 174.900 -0.124 0.000 1.200 233 G CA -0.607 44.434 45.100 -0.097 0.000 0.896 233 G HN 0.674 nan 8.290 nan 0.000 0.536 234 N N 0.890 119.482 118.700 -0.179 0.000 2.447 234 N HA 0.078 4.813 4.740 -0.008 0.000 0.263 234 N C -1.243 174.215 175.510 -0.087 0.000 1.226 234 N CA -1.597 51.362 53.050 -0.151 0.000 0.906 234 N CB 1.552 39.934 38.487 -0.174 0.000 1.060 234 N HN 0.095 nan 8.380 nan 0.000 0.468 235 P HA 0.123 nan 4.420 nan 0.000 0.249 235 P C -0.794 176.485 177.300 -0.034 0.000 1.229 235 P CA 0.339 63.416 63.100 -0.038 0.000 0.788 235 P CB 0.407 32.092 31.700 -0.026 0.000 1.072 236 A N 0.269 123.064 122.820 -0.041 0.000 3.124 236 A HA 0.503 4.818 4.320 -0.008 0.000 0.295 236 A C -2.751 174.808 177.584 -0.041 0.000 1.199 236 A CA -0.924 51.092 52.037 -0.035 0.000 0.845 236 A CB -0.009 18.977 19.000 -0.024 0.000 1.381 236 A HN -0.074 nan 8.150 nan 0.000 0.537 237 P HA 0.509 nan 4.420 nan 0.000 0.271 237 P C 0.825 178.101 177.300 -0.039 0.000 1.238 237 P CA 1.746 64.814 63.100 -0.054 0.000 0.794 237 P CB 0.325 31.989 31.700 -0.061 0.000 0.959 238 T N 0.000 114.531 114.554 -0.038 0.000 3.816 238 T HA 0.000 4.345 4.350 -0.008 0.000 0.228 238 T CA 0.000 62.084 62.100 -0.027 0.000 1.349 238 T CB 0.000 68.853 68.868 -0.025 0.000 0.612 238 T HN 0.000 nan 8.240 nan 0.000 0.658