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 2rce_1_F DATA FIRST_RESID 37 DATA SEQUENCE FDSTDETPAS YNLAVRRAAP AVVNVYNRGL NTNSHNQLEI RTLGSGVIMD DATA SEQUENCE QRGYIITNKH VINDADQIIV ALQDGRVFEA LLVGSDSLTD LAVLKINATG DATA SEQUENCE GLPTIPINAR RVPHIGDVVL AIGNPYNLGQ TITQGIISAT GRIGLNPTGR DATA SEQUENCE QNFLQTDASI NHGNXGGALV NSLGELMGIN TLSFDXXXXX ETPEGIGFAI DATA SEQUENCE PFQLATKIMD KLIRDG 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 37 F HA 0.000 nan 4.527 nan 0.000 0.279 37 F C 0.000 175.798 175.800 -0.004 0.000 0.967 37 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 37 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 38 D N 1.052 121.503 120.400 0.085 0.000 2.375 38 D HA 0.314 4.954 4.640 0.000 0.000 0.259 38 D C 0.090 176.477 176.300 0.146 0.000 1.235 38 D CA 0.066 54.056 54.000 -0.017 0.000 0.924 38 D CB 1.308 42.093 40.800 -0.025 0.000 1.143 38 D HN 0.787 nan 8.370 nan 0.000 0.529 39 S N 0.736 116.582 115.700 0.244 0.000 2.720 39 S HA -0.059 4.411 4.470 0.000 0.000 0.222 39 S C 1.488 176.151 174.600 0.106 0.000 0.958 39 S CA -0.011 58.332 58.200 0.239 0.000 0.943 39 S CB -0.256 63.156 63.200 0.353 0.000 0.779 39 S HN 0.372 nan 8.310 nan 0.000 0.526 40 T N 2.515 117.105 114.554 0.059 0.000 2.699 40 T HA -0.137 4.214 4.350 0.000 0.000 0.268 40 T C 1.027 175.744 174.700 0.028 0.000 1.036 40 T CA 1.755 63.873 62.100 0.029 0.000 1.147 40 T CB -0.350 68.524 68.868 0.010 0.000 0.862 40 T HN 0.508 nan 8.240 nan 0.000 0.446 41 D N 0.877 121.296 120.400 0.032 0.000 2.349 41 D HA 0.103 4.744 4.640 0.000 0.000 0.214 41 D C 0.571 176.884 176.300 0.021 0.000 1.063 41 D CA 0.153 54.166 54.000 0.022 0.000 0.847 41 D CB 0.205 41.016 40.800 0.019 0.000 0.933 41 D HN 0.592 nan 8.370 nan 0.000 0.513 42 E N 0.552 120.771 120.200 0.031 0.000 2.349 42 E HA 0.261 4.611 4.350 0.000 0.000 0.265 42 E C -0.209 176.397 176.600 0.010 0.000 1.064 42 E CA 0.062 56.474 56.400 0.020 0.000 0.886 42 E CB 1.048 30.764 29.700 0.027 0.000 1.036 42 E HN -0.200 nan 8.360 nan 0.000 0.413 43 T N 3.267 117.818 114.554 -0.004 0.000 2.758 43 T HA 0.311 4.661 4.350 0.000 0.000 0.285 43 T C -2.175 172.509 174.700 -0.026 0.000 0.981 43 T CA -1.464 60.628 62.100 -0.014 0.000 0.965 43 T CB 0.857 69.713 68.868 -0.020 0.000 0.927 43 T HN 0.260 nan 8.240 nan 0.000 0.448 44 P HA 0.368 nan 4.420 nan 0.000 0.267 44 P C -0.453 176.802 177.300 -0.075 0.000 1.205 44 P CA -0.480 62.596 63.100 -0.040 0.000 0.765 44 P CB 0.243 31.925 31.700 -0.029 0.000 0.828 45 A N 2.437 125.199 122.820 -0.096 0.000 2.540 45 A HA 0.419 4.739 4.320 0.000 0.000 0.239 45 A C 0.475 177.919 177.584 -0.234 0.000 1.061 45 A CA 0.532 52.468 52.037 -0.168 0.000 0.758 45 A CB -0.235 18.669 19.000 -0.160 0.000 0.991 45 A HN 0.497 nan 8.150 nan 0.000 0.502 46 S N 0.744 116.223 115.700 -0.369 0.000 2.542 46 S HA 0.538 5.008 4.470 0.000 0.000 0.276 46 S C -0.978 173.322 174.600 -0.501 0.000 1.148 46 S CA -0.497 57.498 58.200 -0.341 0.000 0.886 46 S CB 0.613 63.725 63.200 -0.147 0.000 1.109 46 S HN 0.551 nan 8.310 nan 0.000 0.458 47 Y N 2.938 123.238 120.300 0.001 0.000 2.681 47 Y HA 0.358 4.909 4.550 0.000 0.000 0.267 47 Y C 2.003 177.902 175.900 -0.001 0.000 1.166 47 Y CA -0.451 57.648 58.100 -0.001 0.000 1.209 47 Y CB 0.112 38.571 38.460 -0.002 0.000 1.161 47 Y HN 0.694 nan 8.280 nan 0.000 0.534 48 N N 0.934 119.676 118.700 0.069 0.000 2.205 48 N HA -0.186 4.554 4.740 0.000 0.000 0.186 48 N C 1.863 177.400 175.510 0.046 0.000 1.015 48 N CA 1.012 54.092 53.050 0.049 0.000 0.862 48 N CB 0.066 38.563 38.487 0.017 0.000 0.986 48 N HN 0.442 nan 8.380 nan 0.000 0.429 49 L N 1.623 122.873 121.223 0.043 0.000 2.012 49 L HA -0.084 4.256 4.340 0.000 0.000 0.210 49 L C 2.452 179.348 176.870 0.043 0.000 1.073 49 L CA 2.000 56.862 54.840 0.037 0.000 0.748 49 L CB -1.107 40.971 42.059 0.032 0.000 0.891 49 L HN 0.184 nan 8.230 nan 0.000 0.431 50 A N -1.277 121.584 122.820 0.067 0.000 1.908 50 A HA -0.165 4.155 4.320 0.000 0.000 0.218 50 A C 2.272 179.876 177.584 0.034 0.000 1.181 50 A CA 2.062 54.128 52.037 0.049 0.000 0.627 50 A CB -1.119 17.920 19.000 0.064 0.000 0.818 50 A HN 0.329 nan 8.150 nan 0.000 0.445 51 V N 0.175 120.117 119.914 0.048 0.000 2.237 51 V HA -0.298 3.823 4.120 0.000 0.000 0.245 51 V C 2.633 178.741 176.094 0.024 0.000 1.046 51 V CA 2.323 64.645 62.300 0.035 0.000 1.007 51 V CB -0.855 30.994 31.823 0.044 0.000 0.638 51 V HN 0.554 nan 8.190 nan 0.000 0.445 52 R N -0.275 120.240 120.500 0.025 0.000 2.105 52 R HA -0.149 4.191 4.340 0.000 0.000 0.239 52 R C 2.479 178.787 176.300 0.014 0.000 1.135 52 R CA 1.472 57.583 56.100 0.018 0.000 0.967 52 R CB -0.357 29.953 30.300 0.017 0.000 0.861 52 R HN 0.493 nan 8.270 nan 0.000 0.442 53 R N -0.177 120.330 120.500 0.012 0.000 2.093 53 R HA 0.028 4.369 4.340 0.000 0.000 0.224 53 R C 2.094 178.394 176.300 -0.000 0.000 1.101 53 R CA 1.309 57.412 56.100 0.004 0.000 0.979 53 R CB 0.006 30.307 30.300 0.001 0.000 0.877 53 R HN 0.181 nan 8.270 nan 0.000 0.441 54 A N 0.248 123.068 122.820 -0.001 0.000 1.963 54 A HA 0.268 4.588 4.320 0.000 0.000 0.207 54 A C 2.123 179.707 177.584 0.000 0.000 1.243 54 A CA 0.607 52.640 52.037 -0.007 0.000 0.728 54 A CB -0.218 18.772 19.000 -0.016 0.000 0.895 54 A HN 0.276 nan 8.150 nan 0.000 0.467 55 A N 0.721 123.545 122.820 0.006 0.000 1.972 55 A HA 0.025 4.345 4.320 0.000 0.000 0.219 55 A C -0.059 177.534 177.584 0.014 0.000 1.169 55 A CA 1.748 53.791 52.037 0.010 0.000 0.635 55 A CB -1.572 17.436 19.000 0.014 0.000 0.810 55 A HN 0.413 nan 8.150 nan 0.000 0.446 56 P HA -0.108 nan 4.420 nan 0.000 0.219 56 P C 1.254 178.569 177.300 0.024 0.000 1.146 56 P CA 1.710 64.824 63.100 0.023 0.000 0.808 56 P CB -0.005 31.708 31.700 0.021 0.000 0.779 57 A N -1.438 121.392 122.820 0.016 0.000 2.238 57 A HA 0.133 4.453 4.320 0.000 0.000 0.210 57 A C 0.746 178.339 177.584 0.014 0.000 1.179 57 A CA 0.252 52.299 52.037 0.015 0.000 0.827 57 A CB -0.334 18.671 19.000 0.008 0.000 0.856 57 A HN 0.006 nan 8.150 nan 0.000 0.488 58 V N 1.645 121.566 119.914 0.012 0.000 2.407 58 V HA 0.423 4.543 4.120 0.000 0.000 0.278 58 V C 0.179 176.279 176.094 0.010 0.000 1.037 58 V CA -0.448 61.856 62.300 0.006 0.000 0.900 58 V CB 0.988 32.810 31.823 -0.002 0.000 0.983 58 V HN 0.339 nan 8.190 nan 0.000 0.459 59 V N 2.316 122.233 119.914 0.004 0.000 2.881 59 V HA 0.709 4.829 4.120 0.000 0.000 0.316 59 V C -0.324 175.748 176.094 -0.036 0.000 1.070 59 V CA -1.084 61.223 62.300 0.011 0.000 0.976 59 V CB 2.140 33.986 31.823 0.038 0.000 1.038 59 V HN 0.721 nan 8.190 nan 0.000 0.446 60 N N 1.537 120.210 118.700 -0.045 0.000 2.444 60 N HA 0.550 5.290 4.740 0.000 0.000 0.271 60 N C -0.697 174.641 175.510 -0.287 0.000 1.069 60 N CA -0.242 52.689 53.050 -0.198 0.000 0.965 60 N CB 1.584 39.976 38.487 -0.158 0.000 1.092 60 N HN 0.658 nan 8.380 nan 0.000 0.476 61 V N 3.349 123.020 119.914 -0.405 0.000 2.384 61 V HA 0.329 4.449 4.120 0.000 0.000 0.287 61 V C -0.910 174.927 176.094 -0.429 0.000 1.020 61 V CA -0.650 61.489 62.300 -0.269 0.000 0.850 61 V CB 0.219 31.964 31.823 -0.129 0.000 0.987 61 V HN 0.499 nan 8.190 nan 0.000 0.436 62 Y N 3.335 123.647 120.300 0.018 0.000 2.356 62 Y HA 0.401 4.951 4.550 0.000 0.000 0.334 62 Y C 0.530 176.443 175.900 0.023 0.000 0.958 62 Y CA -0.683 57.428 58.100 0.018 0.000 1.196 62 Y CB 1.229 39.700 38.460 0.019 0.000 1.137 62 Y HN 0.593 nan 8.280 nan 0.000 0.485 63 N N 4.803 123.585 118.700 0.136 0.000 2.415 63 N HA 0.182 4.922 4.740 0.000 0.000 0.246 63 N C -0.792 174.783 175.510 0.109 0.000 1.078 63 N CA -0.228 52.882 53.050 0.099 0.000 0.942 63 N CB 0.356 38.883 38.487 0.067 0.000 1.140 63 N HN 0.667 nan 8.380 nan 0.000 0.501 64 R N 1.899 122.455 120.500 0.095 0.000 2.532 64 R HA 0.663 5.003 4.340 0.000 0.000 0.295 64 R C -0.049 176.284 176.300 0.054 0.000 0.968 64 R CA -0.989 55.156 56.100 0.074 0.000 0.916 64 R CB 1.803 32.140 30.300 0.062 0.000 1.124 64 R HN 0.583 nan 8.270 nan 0.000 0.463 65 G N 2.093 110.921 108.800 0.047 0.000 2.719 65 G HA2 0.429 4.389 3.960 0.000 0.000 0.298 65 G HA3 0.429 4.389 3.960 0.000 0.000 0.298 65 G C -1.167 173.752 174.900 0.031 0.000 1.411 65 G CA -0.801 44.321 45.100 0.037 0.000 0.991 65 G HN 0.264 nan 8.290 nan 0.000 0.509 66 L N 2.000 123.238 121.223 0.026 0.000 2.477 66 L HA 0.159 4.500 4.340 0.000 0.000 0.272 66 L C 0.675 177.555 176.870 0.018 0.000 1.157 66 L CA -0.418 54.436 54.840 0.023 0.000 0.889 66 L CB 0.357 42.428 42.059 0.021 0.000 1.158 66 L HN 0.425 nan 8.230 nan 0.000 0.473 67 N N 1.626 120.336 118.700 0.018 0.000 2.411 67 N HA 0.088 4.829 4.740 0.000 0.000 0.259 67 N C 0.654 176.154 175.510 -0.015 0.000 1.103 67 N CA 0.056 53.109 53.050 0.005 0.000 0.954 67 N CB 1.110 39.601 38.487 0.008 0.000 1.085 67 N HN 0.595 nan 8.380 nan 0.000 0.485 68 T N 1.720 116.262 114.554 -0.020 0.000 3.067 68 T HA 0.034 4.385 4.350 0.000 0.000 0.261 68 T C 1.155 175.819 174.700 -0.061 0.000 1.110 68 T CA 0.384 62.465 62.100 -0.032 0.000 1.113 68 T CB 0.135 68.993 68.868 -0.018 0.000 0.917 68 T HN 0.452 nan 8.240 nan 0.000 0.499 69 N N 1.523 120.186 118.700 -0.061 0.000 2.409 69 N HA 0.059 4.800 4.740 0.000 0.000 0.179 69 N C 0.020 175.434 175.510 -0.160 0.000 1.032 69 N CA 0.379 53.379 53.050 -0.083 0.000 0.898 69 N CB 0.286 38.743 38.487 -0.048 0.000 0.971 69 N HN 0.171 nan 8.380 nan 0.000 0.441 70 S N 0.663 116.258 115.700 -0.174 0.000 2.312 70 S HA 0.168 4.638 4.470 0.000 0.000 0.173 70 S C -0.939 173.550 174.600 -0.186 0.000 1.488 70 S CA -0.568 57.453 58.200 -0.298 0.000 1.239 70 S CB 0.112 63.273 63.200 -0.066 0.000 1.215 70 S HN 0.251 nan 8.310 nan 0.000 0.438 71 H N 1.760 120.833 119.070 0.006 0.000 2.770 71 H HA -0.136 4.421 4.556 0.000 0.000 0.309 71 H C 0.133 175.464 175.328 0.006 0.000 1.206 71 H CA 0.510 56.561 56.048 0.005 0.000 1.147 71 H CB -2.028 27.737 29.762 0.004 0.000 1.422 71 H HN 0.738 nan 8.280 nan 0.000 0.420 72 N N -0.057 118.675 118.700 0.054 0.000 2.696 72 N HA -0.225 4.515 4.740 0.000 0.000 0.254 72 N C 0.344 175.883 175.510 0.047 0.000 0.988 72 N CA 1.560 54.635 53.050 0.041 0.000 0.775 72 N CB -0.166 38.342 38.487 0.034 0.000 0.933 72 N HN 0.693 nan 8.380 nan 0.000 0.539 73 Q N -0.167 119.666 119.800 0.054 0.000 2.377 73 Q HA 0.559 4.899 4.340 0.000 0.000 0.271 73 Q C -0.429 175.591 176.000 0.035 0.000 1.077 73 Q CA -0.655 55.174 55.803 0.044 0.000 0.820 73 Q CB 1.334 30.103 28.738 0.052 0.000 1.347 73 Q HN 0.296 nan 8.270 nan 0.000 0.444 74 L N 3.712 124.951 121.223 0.026 0.000 2.462 74 L HA 0.225 4.565 4.340 0.000 0.000 0.272 74 L C 0.108 176.991 176.870 0.023 0.000 1.166 74 L CA 0.517 55.371 54.840 0.024 0.000 0.880 74 L CB 0.167 42.237 42.059 0.018 0.000 1.142 74 L HN 0.726 nan 8.230 nan 0.000 0.473 75 E N 3.670 123.887 120.200 0.029 0.000 2.408 75 E HA 0.445 4.795 4.350 0.000 0.000 0.275 75 E C -0.964 175.664 176.600 0.046 0.000 0.935 75 E CA -1.034 55.385 56.400 0.031 0.000 0.775 75 E CB 1.629 31.349 29.700 0.034 0.000 1.277 75 E HN 0.350 nan 8.360 nan 0.000 0.455 76 I N 2.353 122.956 120.570 0.055 0.000 2.587 76 I HA 0.008 4.178 4.170 0.000 0.000 0.284 76 I C 1.424 177.596 176.117 0.092 0.000 1.134 76 I CA 0.161 61.518 61.300 0.095 0.000 1.410 76 I CB 0.232 38.313 38.000 0.134 0.000 1.392 76 I HN 0.641 nan 8.210 nan 0.000 0.545 77 R N 2.930 123.485 120.500 0.092 0.000 2.250 77 R HA 0.300 4.641 4.340 0.000 0.000 0.194 77 R C -0.106 176.255 176.300 0.100 0.000 0.927 77 R CA 0.127 56.277 56.100 0.083 0.000 1.052 77 R CB 0.314 30.653 30.300 0.064 0.000 1.055 77 R HN 0.513 nan 8.270 nan 0.000 0.537 78 T N 1.601 116.219 114.554 0.106 0.000 2.923 78 T HA 0.536 4.886 4.350 0.000 0.000 0.311 78 T C -1.442 173.300 174.700 0.069 0.000 1.183 78 T CA -0.924 61.237 62.100 0.101 0.000 1.020 78 T CB 2.191 71.109 68.868 0.084 0.000 1.165 78 T HN 0.235 nan 8.240 nan 0.000 0.482 79 L N -0.438 120.782 121.223 -0.005 0.000 2.388 79 L HA 1.090 5.430 4.340 0.000 0.000 0.264 79 L C -0.051 176.672 176.870 -0.245 0.000 0.998 79 L CA -0.400 54.359 54.840 -0.134 0.000 0.817 79 L CB 1.794 43.784 42.059 -0.114 0.000 1.338 79 L HN 0.867 nan 8.230 nan 0.000 0.414 80 G N 0.378 109.016 108.800 -0.269 0.000 2.846 80 G HA2 0.780 4.740 3.960 0.000 0.000 0.299 80 G HA3 0.780 4.740 3.960 0.000 0.000 0.299 80 G C -1.450 173.314 174.900 -0.226 0.000 1.242 80 G CA -0.441 44.521 45.100 -0.230 0.000 0.800 80 G HN 0.755 nan 8.290 nan 0.000 0.538 81 S N -2.082 113.529 115.700 -0.148 0.000 2.709 81 S HA 0.929 5.399 4.470 0.000 0.000 0.302 81 S C -0.204 174.356 174.600 -0.067 0.000 1.127 81 S CA -0.069 58.062 58.200 -0.114 0.000 0.905 81 S CB 1.869 65.016 63.200 -0.088 0.000 1.151 81 S HN 1.524 nan 8.310 nan 0.000 0.510 82 G N -0.376 108.399 108.800 -0.042 0.000 2.677 82 G HA2 0.590 4.550 3.960 0.000 0.000 0.291 82 G HA3 0.590 4.550 3.960 0.000 0.000 0.291 82 G C -2.115 172.785 174.900 -0.001 0.000 1.435 82 G CA -0.481 44.611 45.100 -0.013 0.000 0.826 82 G HN 0.628 nan 8.290 nan 0.000 0.491 83 V N 1.161 121.083 119.914 0.013 0.000 2.483 83 V HA 0.390 4.510 4.120 0.000 0.000 0.297 83 V C 0.021 176.129 176.094 0.024 0.000 1.027 83 V CA -0.592 61.718 62.300 0.017 0.000 0.855 83 V CB 1.515 33.350 31.823 0.021 0.000 0.995 83 V HN 0.665 nan 8.190 nan 0.000 0.424 84 I N 5.858 126.439 120.570 0.018 0.000 2.452 84 I HA 0.118 4.288 4.170 0.000 0.000 0.287 84 I C 1.116 177.249 176.117 0.027 0.000 1.079 84 I CA 0.067 61.377 61.300 0.018 0.000 1.387 84 I CB 0.907 38.908 38.000 0.002 0.000 1.404 84 I HN 0.598 nan 8.210 nan 0.000 0.522 85 M N 3.959 123.588 119.600 0.049 0.000 2.545 85 M HA 0.148 4.628 4.480 0.000 0.000 0.264 85 M C 0.035 176.367 176.300 0.054 0.000 1.155 85 M CA 0.740 56.072 55.300 0.053 0.000 1.162 85 M CB -0.945 31.695 32.600 0.067 0.000 1.330 85 M HN 0.674 nan 8.290 nan 0.000 0.479 86 D N -2.219 118.222 120.400 0.068 0.000 2.615 86 D HA 0.177 4.817 4.640 0.000 0.000 0.267 86 D C 0.260 176.583 176.300 0.038 0.000 1.236 86 D CA -0.609 53.428 54.000 0.061 0.000 0.839 86 D CB 0.744 41.596 40.800 0.088 0.000 1.380 86 D HN -0.273 nan 8.370 nan 0.000 0.433 87 Q N -0.255 119.559 119.800 0.024 0.000 2.368 87 Q HA -0.077 4.263 4.340 0.000 0.000 0.210 87 Q C 1.419 177.404 176.000 -0.026 0.000 0.982 87 Q CA 1.065 56.866 55.803 -0.003 0.000 0.884 87 Q CB -0.121 28.619 28.738 0.002 0.000 0.933 87 Q HN 0.498 nan 8.270 nan 0.000 0.460 88 R N -1.025 119.478 120.500 0.004 0.000 2.235 88 R HA -0.019 4.321 4.340 0.000 0.000 0.213 88 R C 1.220 177.384 176.300 -0.226 0.000 1.059 88 R CA 0.714 56.782 56.100 -0.054 0.000 0.997 88 R CB 0.128 30.481 30.300 0.088 0.000 0.884 88 R HN 0.330 nan 8.270 nan 0.000 0.462 89 G N -0.294 108.393 108.800 -0.188 0.000 2.134 89 G HA2 -0.270 3.690 3.960 0.000 0.000 0.209 89 G HA3 -0.270 3.690 3.960 0.000 0.000 0.209 89 G C -0.406 174.315 174.900 -0.297 0.000 0.993 89 G CA -0.589 44.348 45.100 -0.272 0.000 0.669 89 G HN 0.283 nan 8.290 nan 0.000 0.519 90 Y N 0.064 120.331 120.300 -0.055 0.000 2.359 90 Y HA 0.610 5.160 4.550 0.000 0.000 0.334 90 Y C 1.181 177.063 175.900 -0.029 0.000 1.058 90 Y CA -0.331 57.747 58.100 -0.036 0.000 1.244 90 Y CB 0.752 39.197 38.460 -0.024 0.000 1.187 90 Y HN 0.138 nan 8.280 nan 0.000 0.510 91 I N 5.239 125.883 120.570 0.123 0.000 2.465 91 I HA 0.335 4.505 4.170 0.000 0.000 0.291 91 I C -0.592 175.567 176.117 0.071 0.000 1.014 91 I CA -0.724 60.616 61.300 0.066 0.000 1.093 91 I CB 1.810 39.825 38.000 0.024 0.000 1.267 91 I HN 0.457 nan 8.210 nan 0.000 0.431 92 I N 4.861 125.465 120.570 0.056 0.000 2.365 92 I HA 0.316 4.486 4.170 0.000 0.000 0.291 92 I C 0.434 176.571 176.117 0.034 0.000 1.004 92 I CA 0.365 61.693 61.300 0.046 0.000 1.311 92 I CB 1.716 39.743 38.000 0.045 0.000 1.401 92 I HN 0.611 nan 8.210 nan 0.000 0.491 93 T N 4.072 118.644 114.554 0.030 0.000 2.626 93 T HA 0.350 4.700 4.350 0.000 0.000 0.279 93 T C -0.884 173.835 174.700 0.032 0.000 0.983 93 T CA -0.693 61.420 62.100 0.022 0.000 1.059 93 T CB 1.465 70.339 68.868 0.009 0.000 1.396 93 T HN 0.521 nan 8.240 nan 0.000 0.519 94 N N 0.947 119.667 118.700 0.033 0.000 2.498 94 N HA 0.346 5.086 4.740 0.000 0.000 0.287 94 N C 0.888 176.426 175.510 0.048 0.000 1.097 94 N CA -0.349 52.736 53.050 0.058 0.000 0.973 94 N CB 1.392 39.925 38.487 0.077 0.000 1.153 94 N HN 0.592 nan 8.380 nan 0.000 0.472 95 K N 1.459 121.878 120.400 0.032 0.000 2.057 95 K HA -0.182 4.138 4.320 0.000 0.000 0.207 95 K C 0.874 177.447 176.600 -0.045 0.000 1.049 95 K CA 1.550 57.820 56.287 -0.029 0.000 0.931 95 K CB -0.063 32.384 32.500 -0.087 0.000 0.714 95 K HN 0.646 nan 8.250 nan 0.000 0.440 96 H N -0.495 118.586 119.070 0.019 0.000 2.421 96 H HA -0.093 4.463 4.556 0.000 0.000 0.298 96 H C 1.957 177.294 175.328 0.016 0.000 1.087 96 H CA 1.496 57.556 56.048 0.019 0.000 1.330 96 H CB 0.172 29.948 29.762 0.022 0.000 1.388 96 H HN -0.033 nan 8.280 nan 0.000 0.526 97 V N 0.813 120.801 119.914 0.123 0.000 2.343 97 V HA -0.218 3.902 4.120 0.000 0.000 0.247 97 V C 1.838 177.958 176.094 0.043 0.000 1.051 97 V CA 2.031 64.366 62.300 0.057 0.000 1.036 97 V CB -0.330 31.500 31.823 0.012 0.000 0.654 97 V HN 0.507 nan 8.190 nan 0.000 0.451 98 I N -2.768 117.822 120.570 0.033 0.000 3.956 98 I HA 0.302 4.472 4.170 0.000 0.000 0.333 98 I C 0.521 176.651 176.117 0.022 0.000 1.302 98 I CA -0.622 60.694 61.300 0.027 0.000 1.122 98 I CB -0.797 37.217 38.000 0.022 0.000 1.013 98 I HN 0.012 nan 8.210 nan 0.000 0.405 99 N N 3.106 121.816 118.700 0.016 0.000 2.412 99 N HA -0.051 4.689 4.740 0.000 0.000 0.254 99 N C 0.200 175.723 175.510 0.021 0.000 1.232 99 N CA 0.978 54.032 53.050 0.006 0.000 0.880 99 N CB 0.014 38.496 38.487 -0.010 0.000 1.076 99 N HN 0.272 nan 8.380 nan 0.000 0.458 100 D N -1.989 118.420 120.400 0.015 0.000 3.076 100 D HA -0.184 4.457 4.640 0.000 0.000 0.218 100 D C -0.285 176.031 176.300 0.026 0.000 1.156 100 D CA 0.878 54.890 54.000 0.020 0.000 0.921 100 D CB -1.363 39.451 40.800 0.023 0.000 1.113 100 D HN 0.634 nan 8.370 nan 0.000 0.418 101 A N 0.440 123.277 122.820 0.028 0.000 2.425 101 A HA 0.290 4.611 4.320 0.000 0.000 0.249 101 A C 1.117 178.719 177.584 0.031 0.000 1.084 101 A CA 0.093 52.151 52.037 0.035 0.000 0.781 101 A CB 0.609 19.633 19.000 0.040 0.000 1.019 101 A HN -0.028 nan 8.150 nan 0.000 0.490 102 D N -0.236 120.184 120.400 0.033 0.000 2.338 102 D HA 0.062 4.703 4.640 0.000 0.000 0.208 102 D C 0.449 176.768 176.300 0.032 0.000 0.997 102 D CA 0.973 54.991 54.000 0.029 0.000 0.880 102 D CB 0.445 41.261 40.800 0.027 0.000 0.980 102 D HN 0.683 nan 8.370 nan 0.000 0.509 103 Q N 0.561 120.385 119.800 0.040 0.000 2.268 103 Q HA 0.404 4.744 4.340 0.000 0.000 0.266 103 Q C -1.744 174.293 176.000 0.062 0.000 1.006 103 Q CA -0.408 55.423 55.803 0.045 0.000 0.824 103 Q CB 1.904 30.666 28.738 0.041 0.000 1.306 103 Q HN -0.053 nan 8.270 nan 0.000 0.424 104 I N 4.766 125.375 120.570 0.064 0.000 2.339 104 I HA 0.402 4.573 4.170 0.000 0.000 0.290 104 I C -0.358 175.820 176.117 0.102 0.000 0.994 104 I CA -0.793 60.556 61.300 0.081 0.000 1.191 104 I CB 1.173 39.210 38.000 0.061 0.000 1.343 104 I HN 0.463 nan 8.210 nan 0.000 0.458 105 I N 6.938 127.597 120.570 0.148 0.000 2.441 105 I HA 0.442 4.612 4.170 0.000 0.000 0.295 105 I C -0.126 176.125 176.117 0.223 0.000 0.994 105 I CA -0.843 60.566 61.300 0.182 0.000 1.144 105 I CB 1.849 39.959 38.000 0.182 0.000 1.314 105 I HN 0.158 nan 8.210 nan 0.000 0.445 106 V N 4.904 124.942 119.914 0.208 0.000 2.444 106 V HA 0.693 4.813 4.120 0.000 0.000 0.294 106 V C 0.115 176.345 176.094 0.227 0.000 1.022 106 V CA -0.587 61.830 62.300 0.195 0.000 0.850 106 V CB 1.767 33.688 31.823 0.163 0.000 0.992 106 V HN 0.896 nan 8.190 nan 0.000 0.426 107 A N 6.014 128.960 122.820 0.210 0.000 2.287 107 A HA 0.866 5.186 4.320 0.000 0.000 0.317 107 A C -0.979 176.687 177.584 0.136 0.000 1.220 107 A CA -0.441 51.704 52.037 0.180 0.000 0.835 107 A CB 0.798 19.948 19.000 0.250 0.000 1.180 107 A HN 0.665 nan 8.150 nan 0.000 0.500 108 L N 1.356 122.656 121.223 0.128 0.000 2.399 108 L HA 0.326 4.666 4.340 0.000 0.000 0.265 108 L C 1.476 178.390 176.870 0.074 0.000 1.089 108 L CA -0.042 54.864 54.840 0.110 0.000 0.802 108 L CB 0.783 42.932 42.059 0.150 0.000 1.180 108 L HN 0.717 nan 8.230 nan 0.000 0.454 109 Q N 0.752 120.588 119.800 0.060 0.000 2.291 109 Q HA -0.136 4.204 4.340 0.000 0.000 0.205 109 Q C 0.996 177.020 176.000 0.039 0.000 0.970 109 Q CA 0.950 56.780 55.803 0.045 0.000 0.876 109 Q CB -0.349 28.411 28.738 0.037 0.000 0.935 109 Q HN 0.799 nan 8.270 nan 0.000 0.455 110 D N -1.254 119.172 120.400 0.043 0.000 2.349 110 D HA 0.058 4.698 4.640 0.000 0.000 0.224 110 D C 1.124 177.437 176.300 0.022 0.000 1.029 110 D CA 0.842 54.862 54.000 0.034 0.000 0.879 110 D CB -0.046 40.779 40.800 0.042 0.000 0.906 110 D HN 0.242 nan 8.370 nan 0.000 0.528 111 G N -0.056 108.755 108.800 0.020 0.000 2.195 111 G HA2 -0.278 3.682 3.960 0.000 0.000 0.224 111 G HA3 -0.278 3.682 3.960 0.000 0.000 0.224 111 G C 0.289 175.164 174.900 -0.041 0.000 0.990 111 G CA -0.232 44.865 45.100 -0.004 0.000 0.639 111 G HN 0.423 nan 8.290 nan 0.000 0.514 112 R N 0.057 120.530 120.500 -0.044 0.000 2.491 112 R HA 0.503 4.843 4.340 0.000 0.000 0.283 112 R C -0.323 175.837 176.300 -0.234 0.000 1.072 112 R CA 0.030 56.024 56.100 -0.177 0.000 1.048 112 R CB 1.380 31.610 30.300 -0.117 0.000 0.983 112 R HN 0.107 nan 8.270 nan 0.000 0.450 113 V N 4.800 124.445 119.914 -0.448 0.000 2.531 113 V HA 0.461 4.582 4.120 0.000 0.000 0.301 113 V C -0.799 174.972 176.094 -0.538 0.000 1.034 113 V CA -0.668 61.451 62.300 -0.301 0.000 0.865 113 V CB 1.334 33.067 31.823 -0.150 0.000 0.995 113 V HN 0.544 nan 8.190 nan 0.000 0.424 114 F N 1.400 121.366 119.950 0.026 0.000 2.577 114 F HA 0.515 5.043 4.527 0.000 0.000 0.318 114 F C 0.310 176.124 175.800 0.022 0.000 1.065 114 F CA -0.779 57.230 58.000 0.015 0.000 0.929 114 F CB 1.856 40.858 39.000 0.005 0.000 1.237 114 F HN 0.490 nan 8.300 nan 0.000 0.468 115 E N 1.687 122.012 120.200 0.209 0.000 2.259 115 E HA 0.589 4.939 4.350 0.000 0.000 0.281 115 E C -1.016 175.657 176.600 0.121 0.000 1.037 115 E CA -0.492 55.988 56.400 0.132 0.000 0.854 115 E CB 0.990 30.741 29.700 0.085 0.000 1.051 115 E HN 0.706 nan 8.360 nan 0.000 0.409 116 A N 5.070 127.944 122.820 0.090 0.000 2.312 116 A HA 0.512 4.832 4.320 0.000 0.000 0.328 116 A C -0.716 176.886 177.584 0.030 0.000 1.158 116 A CA -0.687 51.378 52.037 0.047 0.000 0.821 116 A CB 0.650 19.679 19.000 0.047 0.000 1.170 116 A HN 0.704 nan 8.150 nan 0.000 0.490 117 L N 2.374 123.601 121.223 0.007 0.000 2.309 117 L HA 0.336 4.676 4.340 0.000 0.000 0.282 117 L C -0.075 176.807 176.870 0.021 0.000 1.036 117 L CA -0.757 54.090 54.840 0.012 0.000 0.806 117 L CB 1.428 43.487 42.059 0.000 0.000 1.220 117 L HN 0.583 nan 8.230 nan 0.000 0.429 118 L N 4.011 125.250 121.223 0.027 0.000 2.385 118 L HA 0.092 4.433 4.340 0.000 0.000 0.281 118 L C 0.824 177.718 176.870 0.041 0.000 1.106 118 L CA 0.363 55.223 54.840 0.033 0.000 0.856 118 L CB 1.524 43.598 42.059 0.025 0.000 1.186 118 L HN 0.539 nan 8.230 nan 0.000 0.453 119 V N 5.433 125.384 119.914 0.063 0.000 2.407 119 V HA 0.203 4.324 4.120 0.000 0.000 0.245 119 V C 1.131 177.253 176.094 0.047 0.000 1.041 119 V CA 1.237 63.586 62.300 0.083 0.000 1.040 119 V CB -0.158 31.761 31.823 0.159 0.000 0.671 119 V HN 0.979 nan 8.190 nan 0.000 0.455 120 G N -0.877 107.944 108.800 0.034 0.000 2.338 120 G HA2 0.501 4.461 3.960 0.000 0.000 0.295 120 G HA3 0.501 4.461 3.960 0.000 0.000 0.295 120 G C -1.125 173.778 174.900 0.006 0.000 1.461 120 G CA 0.179 45.287 45.100 0.013 0.000 0.817 120 G HN 0.509 nan 8.290 nan 0.000 0.556 121 S N -1.041 114.656 115.700 -0.006 0.000 2.588 121 S HA 0.790 5.261 4.470 0.000 0.000 0.275 121 S C -1.794 172.792 174.600 -0.023 0.000 1.130 121 S CA -0.694 57.497 58.200 -0.014 0.000 0.855 121 S CB 2.680 65.867 63.200 -0.022 0.000 1.116 121 S HN 0.840 nan 8.310 nan 0.000 0.472 122 D N 0.333 120.717 120.400 -0.027 0.000 2.473 122 D HA 0.467 5.107 4.640 0.000 0.000 0.253 122 D C 1.077 177.355 176.300 -0.036 0.000 1.233 122 D CA -0.291 53.690 54.000 -0.031 0.000 0.908 122 D CB 1.707 42.490 40.800 -0.028 0.000 1.170 122 D HN 0.494 nan 8.370 nan 0.000 0.558 123 S N 3.224 118.897 115.700 -0.044 0.000 2.402 123 S HA -0.161 4.310 4.470 0.000 0.000 0.229 123 S C 1.968 176.551 174.600 -0.029 0.000 1.021 123 S CA 0.198 58.367 58.200 -0.052 0.000 0.974 123 S CB -0.301 62.867 63.200 -0.053 0.000 0.800 123 S HN 0.581 nan 8.310 nan 0.000 0.484 124 L N 2.202 123.407 121.223 -0.029 0.000 2.083 124 L HA -0.086 4.254 4.340 0.000 0.000 0.209 124 L C 2.474 179.323 176.870 -0.036 0.000 1.083 124 L CA 1.865 56.686 54.840 -0.031 0.000 0.752 124 L CB -0.465 41.570 42.059 -0.040 0.000 0.899 124 L HN 0.675 nan 8.230 nan 0.000 0.433 125 T N -6.136 108.398 114.554 -0.032 0.000 3.044 125 T HA 0.118 4.468 4.350 0.000 0.000 0.260 125 T C 0.795 175.511 174.700 0.026 0.000 1.019 125 T CA 0.328 62.408 62.100 -0.033 0.000 0.921 125 T CB 0.216 69.052 68.868 -0.052 0.000 1.053 125 T HN 0.327 nan 8.240 nan 0.000 0.533 126 D N 0.262 120.680 120.400 0.029 0.000 3.041 126 D HA -0.133 4.507 4.640 0.000 0.000 0.220 126 D C -0.543 175.788 176.300 0.051 0.000 1.157 126 D CA 0.431 54.465 54.000 0.056 0.000 0.876 126 D CB -1.871 39.029 40.800 0.167 0.000 1.107 126 D HN 0.586 nan 8.370 nan 0.000 0.422 127 L N -0.383 120.854 121.223 0.024 0.000 2.334 127 L HA 0.801 5.142 4.340 0.000 0.000 0.275 127 L C 0.643 177.518 176.870 0.008 0.000 1.036 127 L CA -0.397 54.457 54.840 0.023 0.000 0.807 127 L CB 1.746 43.815 42.059 0.017 0.000 1.231 127 L HN 0.129 nan 8.230 nan 0.000 0.438 128 A N 2.383 125.213 122.820 0.016 0.000 2.435 128 A HA 0.817 5.137 4.320 0.000 0.000 0.304 128 A C -1.184 176.417 177.584 0.028 0.000 1.064 128 A CA -0.500 51.545 52.037 0.014 0.000 0.727 128 A CB 1.955 20.962 19.000 0.012 0.000 1.284 128 A HN 0.351 nan 8.150 nan 0.000 0.415 129 V N 2.422 122.358 119.914 0.037 0.000 2.459 129 V HA 0.533 4.653 4.120 0.000 0.000 0.295 129 V C -0.256 175.889 176.094 0.085 0.000 1.029 129 V CA -0.302 62.039 62.300 0.068 0.000 0.874 129 V CB 1.230 33.094 31.823 0.069 0.000 0.985 129 V HN 0.773 nan 8.190 nan 0.000 0.438 130 L N 3.301 124.579 121.223 0.091 0.000 2.303 130 L HA 0.776 5.116 4.340 0.000 0.000 0.266 130 L C -0.554 176.340 176.870 0.039 0.000 1.011 130 L CA -1.030 53.845 54.840 0.058 0.000 0.818 130 L CB 2.019 44.097 42.059 0.031 0.000 1.326 130 L HN 0.471 nan 8.230 nan 0.000 0.435 131 K N 2.122 122.494 120.400 -0.047 0.000 2.471 131 K HA 0.611 4.931 4.320 0.000 0.000 0.252 131 K C -1.223 175.265 176.600 -0.186 0.000 0.938 131 K CA -0.347 55.812 56.287 -0.214 0.000 0.796 131 K CB 1.391 33.738 32.500 -0.256 0.000 1.161 131 K HN 0.548 nan 8.250 nan 0.000 0.425 132 I N 0.387 120.798 120.570 -0.266 0.000 2.493 132 I HA 0.617 4.787 4.170 0.000 0.000 0.298 132 I C -0.648 175.262 176.117 -0.345 0.000 0.998 132 I CA -0.858 60.266 61.300 -0.294 0.000 1.137 132 I CB 2.045 39.782 38.000 -0.438 0.000 1.310 132 I HN 0.497 nan 8.210 nan 0.000 0.445 133 N N 4.811 123.359 118.700 -0.253 0.000 2.589 133 N HA 0.641 5.382 4.740 0.000 0.000 0.232 133 N C -1.042 174.359 175.510 -0.182 0.000 1.015 133 N CA -0.211 52.728 53.050 -0.184 0.000 0.931 133 N CB 1.218 39.657 38.487 -0.080 0.000 1.150 133 N HN 0.902 nan 8.380 nan 0.000 0.512 134 A N 2.033 124.695 122.820 -0.263 0.000 2.356 134 A HA 0.685 5.005 4.320 0.000 0.000 0.323 134 A C -0.142 177.422 177.584 -0.034 0.000 1.119 134 A CA -0.693 51.237 52.037 -0.177 0.000 0.790 134 A CB 1.324 20.048 19.000 -0.460 0.000 1.273 134 A HN 0.475 nan 8.150 nan 0.000 0.452 135 T N -0.507 114.086 114.554 0.064 0.000 2.888 135 T HA 0.567 4.917 4.350 0.000 0.000 0.284 135 T C 0.944 175.681 174.700 0.062 0.000 1.017 135 T CA 1.009 63.137 62.100 0.046 0.000 1.022 135 T CB 0.957 69.855 68.868 0.049 0.000 1.013 135 T HN 2.360 nan 8.240 nan 0.000 0.465 136 G N 1.659 110.481 108.800 0.037 0.000 2.179 136 G HA2 0.271 4.231 3.960 0.000 0.000 0.220 136 G HA3 0.271 4.231 3.960 0.000 0.000 0.220 136 G C 0.802 175.722 174.900 0.034 0.000 0.990 136 G CA 0.196 45.320 45.100 0.040 0.000 0.646 136 G HN 2.035 nan 8.290 nan 0.000 0.517 137 G N -1.162 107.650 108.800 0.021 0.000 2.911 137 G HA2 0.276 4.236 3.960 0.000 0.000 0.686 137 G HA3 0.276 4.236 3.960 0.000 0.000 0.686 137 G C -0.623 174.286 174.900 0.015 0.000 1.136 137 G CA -0.223 44.884 45.100 0.012 0.000 0.764 137 G HN 1.194 nan 8.290 nan 0.000 0.626 138 L N 3.583 124.803 121.223 -0.005 0.000 2.346 138 L HA 0.636 4.976 4.340 0.000 0.000 0.274 138 L C -1.699 175.174 176.870 0.005 0.000 1.007 138 L CA -2.194 52.642 54.840 -0.007 0.000 0.818 138 L CB 2.620 44.648 42.059 -0.053 0.000 1.284 138 L HN 0.486 nan 8.230 nan 0.000 0.424 139 P HA 0.168 nan 4.420 nan 0.000 0.276 139 P C -0.867 176.438 177.300 0.009 0.000 1.230 139 P CA -0.207 62.902 63.100 0.015 0.000 0.776 139 P CB 1.092 32.806 31.700 0.023 0.000 0.888 140 T N 0.138 114.696 114.554 0.007 0.000 2.908 140 T HA 0.475 4.825 4.350 0.000 0.000 0.290 140 T C 0.047 174.748 174.700 0.001 0.000 1.034 140 T CA -0.995 61.108 62.100 0.006 0.000 1.010 140 T CB 1.083 69.955 68.868 0.008 0.000 1.068 140 T HN 0.178 nan 8.240 nan 0.000 0.481 141 I N 3.096 123.666 120.570 -0.000 0.000 2.556 141 I HA 0.324 4.495 4.170 0.000 0.000 0.284 141 I C -2.248 173.853 176.117 -0.026 0.000 1.114 141 I CA -2.082 59.210 61.300 -0.013 0.000 1.418 141 I CB 0.369 38.362 38.000 -0.011 0.000 1.394 141 I HN 0.509 nan 8.210 nan 0.000 0.552 142 P HA 0.249 nan 4.420 nan 0.000 0.267 142 P C -1.009 176.228 177.300 -0.104 0.000 1.209 142 P CA 0.331 63.396 63.100 -0.058 0.000 0.763 142 P CB 0.232 31.899 31.700 -0.057 0.000 0.816 143 I N 3.160 123.673 120.570 -0.096 0.000 2.447 143 I HA 0.269 4.439 4.170 0.000 0.000 0.287 143 I C -0.008 176.038 176.117 -0.118 0.000 1.023 143 I CA -0.647 60.563 61.300 -0.149 0.000 1.083 143 I CB 1.830 39.802 38.000 -0.047 0.000 1.245 143 I HN 0.195 nan 8.210 nan 0.000 0.434 144 N N 5.139 123.717 118.700 -0.203 0.000 2.609 144 N HA 0.363 5.103 4.740 0.000 0.000 0.234 144 N C 0.569 176.095 175.510 0.027 0.000 1.001 144 N CA -0.252 52.747 53.050 -0.086 0.000 0.926 144 N CB 1.767 40.200 38.487 -0.090 0.000 1.130 144 N HN 0.732 nan 8.380 nan 0.000 0.510 145 A N 3.776 126.680 122.820 0.141 0.000 2.121 145 A HA -0.044 4.277 4.320 0.000 0.000 0.218 145 A C 1.813 179.521 177.584 0.208 0.000 1.154 145 A CA 0.982 53.186 52.037 0.278 0.000 0.679 145 A CB -0.018 19.080 19.000 0.163 0.000 0.795 145 A HN 0.683 nan 8.150 nan 0.000 0.458 146 R N -1.281 119.297 120.500 0.130 0.000 2.312 146 R HA 0.099 4.439 4.340 0.000 0.000 0.205 146 R C 0.454 176.809 176.300 0.091 0.000 0.904 146 R CA -0.218 55.935 56.100 0.089 0.000 1.052 146 R CB 0.072 30.404 30.300 0.053 0.000 1.014 146 R HN 0.267 nan 8.270 nan 0.000 0.503 147 R N 1.496 122.064 120.500 0.115 0.000 2.401 147 R HA 0.081 4.421 4.340 0.000 0.000 0.299 147 R C -0.828 175.533 176.300 0.103 0.000 1.064 147 R CA 0.146 56.289 56.100 0.072 0.000 1.000 147 R CB 0.629 30.928 30.300 -0.002 0.000 0.973 147 R HN -0.199 nan 8.270 nan 0.000 0.438 148 V N 9.012 128.909 119.914 -0.027 0.000 2.348 148 V HA 0.312 4.433 4.120 0.000 0.000 0.270 148 V C -1.966 173.901 176.094 -0.379 0.000 1.037 148 V CA -1.954 60.252 62.300 -0.158 0.000 0.872 148 V CB 1.233 32.944 31.823 -0.187 0.000 1.002 148 V HN 0.830 nan 8.190 nan 0.000 0.464 149 P HA 0.222 nan 4.420 nan 0.000 0.267 149 P C -0.692 176.447 177.300 -0.268 0.000 1.205 149 P CA 0.249 63.260 63.100 -0.149 0.000 0.765 149 P CB 0.207 31.919 31.700 0.021 0.000 0.828 150 H N 0.959 120.055 119.070 0.044 0.000 2.569 150 H HA 0.422 4.978 4.556 0.000 0.000 0.357 150 H C 0.253 175.595 175.328 0.024 0.000 1.153 150 H CA -1.103 54.964 56.048 0.031 0.000 1.193 150 H CB 1.081 30.858 29.762 0.025 0.000 1.602 150 H HN 0.291 nan 8.280 nan 0.000 0.523 151 I N 2.188 122.857 120.570 0.164 0.000 2.668 151 I HA 0.021 4.192 4.170 0.000 0.000 0.285 151 I C 1.263 177.421 176.117 0.069 0.000 1.168 151 I CA 1.292 62.644 61.300 0.088 0.000 1.424 151 I CB 0.271 38.311 38.000 0.066 0.000 1.377 151 I HN 1.094 nan 8.210 nan 0.000 0.560 152 G N 3.909 112.734 108.800 0.042 0.000 2.213 152 G HA2 -0.218 3.742 3.960 0.000 0.000 0.226 152 G HA3 -0.218 3.742 3.960 0.000 0.000 0.226 152 G C -0.009 174.907 174.900 0.026 0.000 0.992 152 G CA -0.507 44.609 45.100 0.027 0.000 0.632 152 G HN 0.584 nan 8.290 nan 0.000 0.511 153 D N 1.181 121.607 120.400 0.042 0.000 2.487 153 D HA 0.377 5.017 4.640 0.000 0.000 0.243 153 D C 1.028 177.315 176.300 -0.023 0.000 1.154 153 D CA 0.080 54.096 54.000 0.026 0.000 0.876 153 D CB 1.404 42.227 40.800 0.040 0.000 1.161 153 D HN 0.231 nan 8.370 nan 0.000 0.478 154 V N 3.378 123.260 119.914 -0.053 0.000 2.599 154 V HA 0.141 4.261 4.120 0.000 0.000 0.300 154 V C 0.600 176.588 176.094 -0.177 0.000 1.034 154 V CA 0.009 62.221 62.300 -0.147 0.000 1.115 154 V CB 0.656 32.343 31.823 -0.228 0.000 0.934 154 V HN 0.363 nan 8.190 nan 0.000 0.485 155 V N 4.024 123.828 119.914 -0.183 0.000 2.962 155 V HA 0.723 4.844 4.120 0.000 0.000 0.313 155 V C -0.792 175.199 176.094 -0.172 0.000 1.099 155 V CA -1.024 61.185 62.300 -0.151 0.000 0.971 155 V CB 2.135 33.909 31.823 -0.082 0.000 1.028 155 V HN 0.584 nan 8.190 nan 0.000 0.430 156 L N 2.835 123.977 121.223 -0.135 0.000 2.341 156 L HA 0.885 5.225 4.340 0.000 0.000 0.278 156 L C 0.289 177.123 176.870 -0.059 0.000 1.005 156 L CA -0.805 53.974 54.840 -0.101 0.000 0.818 156 L CB 1.893 43.901 42.059 -0.085 0.000 1.259 156 L HN 0.963 nan 8.230 nan 0.000 0.418 157 A N 5.047 127.839 122.820 -0.045 0.000 2.290 157 A HA 0.818 5.138 4.320 0.000 0.000 0.310 157 A C -0.523 177.047 177.584 -0.023 0.000 1.202 157 A CA -0.355 51.663 52.037 -0.032 0.000 0.837 157 A CB 0.377 19.357 19.000 -0.033 0.000 1.139 157 A HN 0.672 nan 8.150 nan 0.000 0.509 158 I N 2.408 122.966 120.570 -0.020 0.000 2.439 158 I HA 0.669 4.839 4.170 0.000 0.000 0.285 158 I C 0.560 176.664 176.117 -0.022 0.000 1.021 158 I CA -0.189 61.102 61.300 -0.015 0.000 1.091 158 I CB 2.039 40.032 38.000 -0.011 0.000 1.242 158 I HN 0.825 nan 8.210 nan 0.000 0.439 159 G N 3.880 112.664 108.800 -0.027 0.000 2.561 159 G HA2 0.198 4.158 3.960 0.000 0.000 0.310 159 G HA3 0.198 4.158 3.960 0.000 0.000 0.310 159 G C -1.721 173.149 174.900 -0.049 0.000 1.292 159 G CA -0.477 44.595 45.100 -0.047 0.000 0.811 159 G HN 0.422 nan 8.290 nan 0.000 0.482 160 N N 1.700 120.350 118.700 -0.084 0.000 3.012 160 N HA 0.426 5.166 4.740 0.000 0.000 0.270 160 N C -2.582 172.867 175.510 -0.102 0.000 1.469 160 N CA -1.744 51.261 53.050 -0.076 0.000 0.928 160 N CB 1.380 39.803 38.487 -0.107 0.000 1.219 160 N HN 0.215 nan 8.380 nan 0.000 0.492 161 P HA 0.069 nan 4.420 nan 0.000 0.276 161 P C -0.449 176.860 177.300 0.016 0.000 1.235 161 P CA 0.236 63.257 63.100 -0.132 0.000 0.772 161 P CB 0.244 31.923 31.700 -0.036 0.000 0.871 162 Y N 0.632 120.943 120.300 0.018 0.000 3.978 162 Y HA -0.315 4.236 4.550 0.000 0.000 0.219 162 Y C 1.201 177.138 175.900 0.063 0.000 1.153 162 Y CA 0.905 59.053 58.100 0.080 0.000 1.718 162 Y CB -2.830 35.680 38.460 0.084 0.000 1.541 162 Y HN 0.469 nan 8.280 nan 0.000 0.640 163 N N -0.413 118.361 118.700 0.122 0.000 2.721 163 N HA -0.234 4.506 4.740 0.000 0.000 0.249 163 N C 0.440 176.027 175.510 0.129 0.000 1.072 163 N CA 1.276 54.402 53.050 0.127 0.000 0.710 163 N CB -1.071 37.522 38.487 0.177 0.000 0.993 163 N HN 0.719 nan 8.380 nan 0.000 0.547 164 L N -1.238 120.058 121.223 0.121 0.000 2.395 164 L HA 0.218 4.558 4.340 0.000 0.000 0.218 164 L C 1.515 178.431 176.870 0.076 0.000 1.130 164 L CA 0.762 55.662 54.840 0.100 0.000 0.826 164 L CB -0.394 41.728 42.059 0.105 0.000 0.941 164 L HN 0.536 nan 8.230 nan 0.000 0.451 165 G N -0.293 108.549 108.800 0.071 0.000 2.515 165 G HA2 -0.188 3.772 3.960 0.000 0.000 0.686 165 G HA3 -0.188 3.772 3.960 0.000 0.000 0.686 165 G C -0.733 174.190 174.900 0.039 0.000 1.274 165 G CA -0.791 44.344 45.100 0.058 0.000 0.874 165 G HN 0.055 nan 8.290 nan 0.000 0.631 166 Q N -0.160 119.658 119.800 0.030 0.000 2.269 166 Q HA 0.394 4.734 4.340 0.000 0.000 0.300 166 Q C -0.187 175.825 176.000 0.021 0.000 1.070 166 Q CA 1.038 56.851 55.803 0.017 0.000 0.957 166 Q CB 0.149 28.898 28.738 0.018 0.000 1.131 166 Q HN 0.581 nan 8.270 nan 0.000 0.377 167 T N 5.398 119.960 114.554 0.014 0.000 2.861 167 T HA 0.497 4.847 4.350 0.000 0.000 0.287 167 T C -0.674 174.033 174.700 0.013 0.000 1.003 167 T CA -0.650 61.462 62.100 0.020 0.000 0.977 167 T CB 0.764 69.649 68.868 0.028 0.000 0.996 167 T HN 0.431 nan 8.240 nan 0.000 0.448 168 I N 4.045 124.626 120.570 0.019 0.000 2.354 168 I HA 0.461 4.631 4.170 0.000 0.000 0.292 168 I C 0.734 176.860 176.117 0.015 0.000 0.989 168 I CA -0.713 60.596 61.300 0.014 0.000 1.188 168 I CB 1.069 39.083 38.000 0.025 0.000 1.342 168 I HN 0.719 nan 8.210 nan 0.000 0.457 169 T N 2.872 117.426 114.554 0.001 0.000 2.907 169 T HA 0.540 4.890 4.350 0.000 0.000 0.292 169 T C -0.565 174.120 174.700 -0.026 0.000 1.043 169 T CA -0.825 61.273 62.100 -0.002 0.000 1.003 169 T CB 2.998 71.864 68.868 -0.004 0.000 1.084 169 T HN 0.562 nan 8.240 nan 0.000 0.483 170 Q N 0.681 120.465 119.800 -0.027 0.000 2.353 170 Q HA 0.662 5.003 4.340 0.000 0.000 0.268 170 Q C -0.635 175.326 176.000 -0.065 0.000 1.045 170 Q CA -0.571 55.190 55.803 -0.070 0.000 0.811 170 Q CB 1.756 30.462 28.738 -0.054 0.000 1.305 170 Q HN 1.152 nan 8.270 nan 0.000 0.447 171 G N 2.580 111.323 108.800 -0.094 0.000 2.871 171 G HA2 0.632 4.592 3.960 0.000 0.000 0.282 171 G HA3 0.632 4.592 3.960 0.000 0.000 0.282 171 G C -1.065 173.783 174.900 -0.087 0.000 1.212 171 G CA -0.341 44.715 45.100 -0.074 0.000 0.812 171 G HN 0.718 nan 8.290 nan 0.000 0.547 172 I N -2.246 118.286 120.570 -0.064 0.000 3.145 172 I HA 0.669 4.839 4.170 0.000 0.000 0.313 172 I C -0.732 175.362 176.117 -0.039 0.000 1.122 172 I CA -1.483 59.786 61.300 -0.051 0.000 0.987 172 I CB 2.281 40.263 38.000 -0.031 0.000 1.236 172 I HN 0.367 nan 8.210 nan 0.000 0.453 173 I N 2.468 123.027 120.570 -0.017 0.000 2.436 173 I HA 0.090 4.260 4.170 0.000 0.000 0.289 173 I C 0.864 176.984 176.117 0.004 0.000 1.083 173 I CA 0.323 61.624 61.300 0.002 0.000 1.372 173 I CB 1.188 39.205 38.000 0.028 0.000 1.408 173 I HN 0.675 nan 8.210 nan 0.000 0.516 174 S N 4.773 120.468 115.700 -0.008 0.000 2.458 174 S HA 0.297 4.767 4.470 0.000 0.000 0.223 174 S C 0.541 175.151 174.600 0.017 0.000 1.019 174 S CA 0.344 58.537 58.200 -0.012 0.000 0.937 174 S CB 0.252 63.423 63.200 -0.048 0.000 0.788 174 S HN 0.819 nan 8.310 nan 0.000 0.511 175 A N 0.682 123.527 122.820 0.041 0.000 2.590 175 A HA 0.552 4.872 4.320 0.000 0.000 0.294 175 A C -0.612 177.028 177.584 0.093 0.000 1.046 175 A CA -0.618 51.461 52.037 0.070 0.000 0.684 175 A CB 0.606 19.658 19.000 0.087 0.000 1.279 175 A HN 0.165 nan 8.150 nan 0.000 0.415 176 T N -0.447 114.161 114.554 0.089 0.000 3.401 176 T HA 0.661 5.012 4.350 0.000 0.000 0.341 176 T C 0.563 175.311 174.700 0.081 0.000 1.674 176 T CA 0.480 62.633 62.100 0.087 0.000 1.600 176 T CB -0.159 68.748 68.868 0.065 0.000 0.974 176 T HN 2.696 nan 8.240 nan 0.000 0.672 177 G N 2.042 110.909 108.800 0.111 0.000 2.707 177 G HA2 0.111 4.071 3.960 0.000 0.000 0.686 177 G HA3 0.111 4.071 3.960 0.000 0.000 0.686 177 G C -1.278 173.671 174.900 0.083 0.000 1.315 177 G CA -1.312 43.840 45.100 0.087 0.000 0.832 177 G HN 0.726 nan 8.290 nan 0.000 0.573 178 R N -0.202 120.336 120.500 0.064 0.000 2.673 178 R HA 0.538 4.878 4.340 0.000 0.000 0.281 178 R C 1.089 177.408 176.300 0.033 0.000 0.991 178 R CA -1.024 55.110 56.100 0.057 0.000 0.896 178 R CB 1.461 31.805 30.300 0.073 0.000 1.201 178 R HN 0.380 nan 8.270 nan 0.000 0.457 179 I N 0.507 121.094 120.570 0.028 0.000 2.277 179 I HA 0.005 4.176 4.170 0.000 0.000 0.243 179 I C 1.415 177.541 176.117 0.016 0.000 1.094 179 I CA 1.304 62.615 61.300 0.018 0.000 1.393 179 I CB -0.644 37.367 38.000 0.017 0.000 1.078 179 I HN 0.613 nan 8.210 nan 0.000 0.417 180 G N 0.605 109.418 108.800 0.022 0.000 2.488 180 G HA2 0.532 4.493 3.960 0.000 0.000 0.318 180 G HA3 0.532 4.493 3.960 0.000 0.000 0.318 180 G C -0.332 174.582 174.900 0.023 0.000 1.188 180 G CA -0.611 44.501 45.100 0.020 0.000 0.944 180 G HN 0.072 nan 8.290 nan 0.000 0.495 181 L N 0.895 122.129 121.223 0.019 0.000 2.456 181 L HA 0.265 4.605 4.340 0.000 0.000 0.272 181 L C 0.414 177.302 176.870 0.030 0.000 1.189 181 L CA -0.197 54.656 54.840 0.021 0.000 0.846 181 L CB 0.469 42.537 42.059 0.015 0.000 1.111 181 L HN 0.883 nan 8.230 nan 0.000 0.475 182 N N 0.969 119.690 118.700 0.036 0.000 2.825 182 N HA 0.413 5.154 4.740 0.000 0.000 0.253 182 N C -2.499 173.040 175.510 0.049 0.000 1.426 182 N CA -1.332 51.747 53.050 0.049 0.000 0.851 182 N CB 1.142 39.666 38.487 0.062 0.000 1.470 182 N HN 0.047 nan 8.380 nan 0.000 0.517 183 P HA -0.152 nan 4.420 nan 0.000 0.220 183 P C 0.899 178.204 177.300 0.010 0.000 1.144 183 P CA 1.584 64.731 63.100 0.078 0.000 0.800 183 P CB -0.091 31.731 31.700 0.203 0.000 0.772 184 T N -5.551 108.984 114.554 -0.032 0.000 3.023 184 T HA 0.169 4.519 4.350 0.000 0.000 0.266 184 T C 1.764 176.472 174.700 0.013 0.000 1.093 184 T CA 0.854 62.887 62.100 -0.111 0.000 1.129 184 T CB -0.929 67.816 68.868 -0.205 0.000 0.899 184 T HN 0.222 nan 8.240 nan 0.000 0.491 185 G N 1.620 110.434 108.800 0.024 0.000 2.184 185 G HA2 -0.245 3.715 3.960 0.000 0.000 0.264 185 G HA3 -0.245 3.715 3.960 0.000 0.000 0.264 185 G C 0.186 175.098 174.900 0.020 0.000 0.975 185 G CA 0.240 45.353 45.100 0.023 0.000 0.642 185 G HN 0.746 nan 8.290 nan 0.000 0.536 186 R N -1.116 119.410 120.500 0.043 0.000 2.888 186 R HA 0.612 4.952 4.340 0.000 0.000 0.266 186 R C 0.127 176.420 176.300 -0.011 0.000 1.020 186 R CA -0.922 55.161 56.100 -0.029 0.000 0.963 186 R CB 0.885 31.082 30.300 -0.171 0.000 1.197 186 R HN 0.078 nan 8.270 nan 0.000 0.481 187 Q N 0.691 120.448 119.800 -0.071 0.000 2.189 187 Q HA 0.053 4.393 4.340 0.000 0.000 0.223 187 Q C 0.280 176.253 176.000 -0.045 0.000 0.828 187 Q CA 0.362 56.146 55.803 -0.031 0.000 0.967 187 Q CB 0.454 29.172 28.738 -0.033 0.000 1.139 187 Q HN 0.595 nan 8.270 nan 0.000 0.497 188 N N -1.007 117.614 118.700 -0.132 0.000 2.159 188 N HA 0.058 4.798 4.740 0.000 0.000 0.217 188 N C -0.320 175.132 175.510 -0.097 0.000 1.223 188 N CA -0.315 52.657 53.050 -0.130 0.000 0.896 188 N CB -0.186 38.192 38.487 -0.182 0.000 1.064 188 N HN -0.153 nan 8.380 nan 0.000 0.518 189 F N 1.632 121.603 119.950 0.035 0.000 2.572 189 F HA 0.194 4.721 4.527 0.000 0.000 0.370 189 F C 1.146 177.022 175.800 0.126 0.000 1.103 189 F CA -0.431 57.626 58.000 0.095 0.000 1.286 189 F CB 0.501 39.580 39.000 0.131 0.000 1.105 189 F HN -0.088 nan 8.300 nan 0.000 0.583 190 L N 3.733 125.171 121.223 0.359 0.000 2.331 190 L HA 0.266 4.606 4.340 0.000 0.000 0.278 190 L C 0.084 177.107 176.870 0.255 0.000 1.106 190 L CA -0.343 54.641 54.840 0.240 0.000 0.824 190 L CB 0.953 43.112 42.059 0.166 0.000 1.142 190 L HN 0.595 nan 8.230 nan 0.000 0.443 191 Q N 1.914 121.811 119.800 0.162 0.000 2.245 191 Q HA 0.472 4.812 4.340 0.000 0.000 0.256 191 Q C -0.892 175.067 176.000 -0.069 0.000 0.942 191 Q CA -0.320 55.485 55.803 0.003 0.000 0.896 191 Q CB 2.141 30.891 28.738 0.020 0.000 1.272 191 Q HN 0.628 nan 8.270 nan 0.000 0.442 192 T N 0.722 115.174 114.554 -0.170 0.000 2.900 192 T HA 0.220 4.570 4.350 0.000 0.000 0.303 192 T C -0.858 173.748 174.700 -0.157 0.000 1.142 192 T CA -0.607 61.419 62.100 -0.123 0.000 1.007 192 T CB 1.031 69.850 68.868 -0.080 0.000 1.156 192 T HN 0.766 nan 8.240 nan 0.000 0.490 193 D N 1.492 121.826 120.400 -0.110 0.000 2.402 193 D HA 0.280 4.920 4.640 0.000 0.000 0.216 193 D C 0.741 176.996 176.300 -0.075 0.000 1.128 193 D CA -0.298 53.643 54.000 -0.099 0.000 0.833 193 D CB -0.179 40.573 40.800 -0.079 0.000 0.971 193 D HN 0.616 nan 8.370 nan 0.000 0.503 194 A N 0.603 123.378 122.820 -0.074 0.000 2.522 194 A HA 0.278 4.598 4.320 0.000 0.000 0.256 194 A C 0.634 178.187 177.584 -0.052 0.000 1.086 194 A CA -0.222 51.780 52.037 -0.059 0.000 0.763 194 A CB -0.050 18.913 19.000 -0.061 0.000 1.024 194 A HN 0.155 nan 8.150 nan 0.000 0.502 195 S N 2.293 117.974 115.700 -0.032 0.000 2.546 195 S HA 0.192 4.663 4.470 0.000 0.000 0.290 195 S C 0.115 174.704 174.600 -0.019 0.000 1.262 195 S CA 0.296 58.485 58.200 -0.019 0.000 1.083 195 S CB -0.299 62.904 63.200 0.005 0.000 0.859 195 S HN 0.465 nan 8.310 nan 0.000 0.495 196 I N 4.607 125.162 120.570 -0.025 0.000 2.465 196 I HA 0.463 4.633 4.170 0.000 0.000 0.291 196 I C 0.168 176.271 176.117 -0.022 0.000 1.014 196 I CA -0.586 60.694 61.300 -0.032 0.000 1.093 196 I CB 1.705 39.676 38.000 -0.048 0.000 1.267 196 I HN 0.526 nan 8.210 nan 0.000 0.431 197 N N 2.250 120.920 118.700 -0.050 0.000 2.629 197 N HA 0.210 4.950 4.740 0.000 0.000 0.279 197 N C -0.749 174.641 175.510 -0.200 0.000 1.344 197 N CA -0.749 52.249 53.050 -0.087 0.000 0.789 197 N CB 1.281 39.740 38.487 -0.047 0.000 1.508 197 N HN 0.531 nan 8.380 nan 0.000 0.516 198 H N -0.240 118.578 119.070 -0.419 0.000 3.157 198 H HA 0.209 4.765 4.556 0.000 0.000 0.299 198 H C 1.224 176.288 175.328 -0.440 0.000 0.961 198 H CA 2.094 57.893 56.048 -0.416 0.000 1.428 198 H CB -0.347 29.142 29.762 -0.455 0.000 1.459 198 H HN 0.843 nan 8.280 nan 0.000 0.566 199 G N 3.213 111.600 108.800 -0.688 0.000 2.238 199 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 199 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 199 G C 0.390 175.123 174.900 -0.278 0.000 0.996 199 G CA 0.053 44.846 45.100 -0.511 0.000 0.632 199 G HN 0.745 nan 8.290 nan 0.000 0.503 203 G N 0.204 108.997 108.800 -0.012 0.000 2.563 203 G HA2 0.683 4.643 3.960 0.000 0.000 0.283 203 G HA3 0.683 4.643 3.960 0.000 0.000 0.283 203 G C 0.111 175.013 174.900 0.004 0.000 1.309 203 G CA 0.329 45.421 45.100 -0.013 0.000 1.022 203 G HN 1.026 nan 8.290 nan 0.000 0.501 204 A N -1.034 121.785 122.820 -0.001 0.000 2.312 204 A HA 0.644 4.964 4.320 0.000 0.000 0.326 204 A C -0.909 176.673 177.584 -0.003 0.000 1.172 204 A CA -0.452 51.587 52.037 0.004 0.000 0.821 204 A CB 1.398 20.395 19.000 -0.005 0.000 1.166 204 A HN 0.712 nan 8.150 nan 0.000 0.493 205 L N 3.584 124.810 121.223 0.005 0.000 2.305 205 L HA 0.659 4.999 4.340 0.000 0.000 0.284 205 L C -0.248 176.607 176.870 -0.026 0.000 1.013 205 L CA -0.277 54.558 54.840 -0.007 0.000 0.819 205 L CB 1.562 43.629 42.059 0.013 0.000 1.227 205 L HN 0.753 nan 8.230 nan 0.000 0.417 206 V N 2.323 122.208 119.914 -0.048 0.000 2.960 206 V HA 0.753 4.873 4.120 0.000 0.000 0.315 206 V C -0.296 175.750 176.094 -0.080 0.000 1.087 206 V CA -0.804 61.455 62.300 -0.069 0.000 0.982 206 V CB 1.766 33.551 31.823 -0.062 0.000 1.039 206 V HN 0.892 nan 8.190 nan 0.000 0.437 207 N N 1.501 120.150 118.700 -0.084 0.000 2.366 207 N HA 0.222 4.962 4.740 0.000 0.000 0.277 207 N C 1.212 176.680 175.510 -0.070 0.000 1.275 207 N CA 0.065 53.066 53.050 -0.080 0.000 0.964 207 N CB 0.242 38.692 38.487 -0.061 0.000 1.167 207 N HN 0.984 nan 8.380 nan 0.000 0.568 208 S N -1.364 114.304 115.700 -0.052 0.000 2.507 208 S HA -0.025 4.445 4.470 0.000 0.000 0.235 208 S C 1.332 175.968 174.600 0.060 0.000 0.988 208 S CA 0.359 58.576 58.200 0.028 0.000 0.944 208 S CB -0.772 62.502 63.200 0.123 0.000 0.762 208 S HN 0.526 nan 8.310 nan 0.000 0.526 209 L N 0.325 121.556 121.223 0.014 0.000 2.585 209 L HA 0.391 4.731 4.340 0.000 0.000 0.226 209 L C 1.900 178.763 176.870 -0.011 0.000 1.113 209 L CA 0.307 55.152 54.840 0.007 0.000 0.876 209 L CB -0.564 41.491 42.059 -0.006 0.000 1.072 209 L HN 0.538 nan 8.230 nan 0.000 0.468 210 G N 0.458 109.245 108.800 -0.023 0.000 2.176 210 G HA2 -0.253 3.707 3.960 0.000 0.000 0.253 210 G HA3 -0.253 3.707 3.960 0.000 0.000 0.253 210 G C 0.058 174.916 174.900 -0.069 0.000 0.979 210 G CA -0.203 44.876 45.100 -0.034 0.000 0.641 210 G HN 0.462 nan 8.290 nan 0.000 0.530 211 E N -0.019 120.122 120.200 -0.098 0.000 2.316 211 E HA 0.434 4.784 4.350 0.000 0.000 0.275 211 E C 0.428 176.893 176.600 -0.224 0.000 1.029 211 E CA -0.771 55.526 56.400 -0.172 0.000 0.871 211 E CB 1.356 30.939 29.700 -0.195 0.000 1.022 211 E HN 0.255 nan 8.360 nan 0.000 0.418 212 L N 3.983 125.036 121.223 -0.282 0.000 2.513 212 L HA -0.064 4.276 4.340 0.000 0.000 0.272 212 L C 0.503 177.130 176.870 -0.405 0.000 1.187 212 L CA 0.723 55.407 54.840 -0.261 0.000 0.895 212 L CB 0.373 42.325 42.059 -0.179 0.000 1.147 212 L HN 0.727 nan 8.230 nan 0.000 0.483 213 M N 3.436 122.961 119.600 -0.125 0.000 2.657 213 M HA 0.419 4.899 4.480 0.000 0.000 0.262 213 M C 0.794 177.238 176.300 0.240 0.000 1.213 213 M CA 0.723 56.058 55.300 0.058 0.000 1.182 213 M CB -0.267 32.352 32.600 0.031 0.000 1.303 213 M HN 0.700 nan 8.290 nan 0.000 0.501 214 G N 0.107 108.996 108.800 0.148 0.000 2.495 214 G HA2 0.514 4.474 3.960 0.000 0.000 0.294 214 G HA3 0.514 4.474 3.960 0.000 0.000 0.294 214 G C -1.652 173.315 174.900 0.113 0.000 1.397 214 G CA -0.626 44.572 45.100 0.163 0.000 0.790 214 G HN -0.017 nan 8.290 nan 0.000 0.486 215 I N 1.980 122.621 120.570 0.118 0.000 2.330 215 I HA 0.284 4.454 4.170 0.000 0.000 0.289 215 I C -0.469 175.711 176.117 0.105 0.000 1.001 215 I CA -1.280 60.076 61.300 0.093 0.000 1.193 215 I CB 1.023 39.075 38.000 0.087 0.000 1.345 215 I HN 0.301 nan 8.210 nan 0.000 0.461 216 N N 4.878 123.620 118.700 0.070 0.000 2.454 216 N HA 0.154 4.894 4.740 0.000 0.000 0.260 216 N C 0.752 176.306 175.510 0.072 0.000 1.218 216 N CA 0.322 53.409 53.050 0.062 0.000 0.904 216 N CB 1.312 39.809 38.487 0.017 0.000 1.065 216 N HN 0.569 nan 8.380 nan 0.000 0.462 217 T N 0.870 115.482 114.554 0.097 0.000 3.250 217 T HA 0.282 4.632 4.350 0.000 0.000 0.265 217 T C 0.536 175.273 174.700 0.063 0.000 0.973 217 T CA 0.143 62.308 62.100 0.110 0.000 1.040 217 T CB 0.569 69.566 68.868 0.214 0.000 1.167 217 T HN 0.220 nan 8.240 nan 0.000 0.471 218 L N 0.703 121.964 121.223 0.065 0.000 2.371 218 L HA 0.753 5.094 4.340 0.000 0.000 0.262 218 L C -0.972 175.976 176.870 0.130 0.000 1.006 218 L CA -0.806 54.079 54.840 0.075 0.000 0.818 218 L CB 2.430 44.498 42.059 0.015 0.000 1.354 218 L HN 0.059 nan 8.230 nan 0.000 0.415 219 S N 0.819 116.580 115.700 0.101 0.000 2.532 219 S HA 0.488 4.958 4.470 0.000 0.000 0.299 219 S C -0.832 173.868 174.600 0.165 0.000 1.105 219 S CA -0.518 57.731 58.200 0.081 0.000 1.018 219 S CB 0.751 63.967 63.200 0.027 0.000 1.021 219 S HN 0.369 nan 8.310 nan 0.000 0.483 220 F N 5.645 125.652 119.950 0.096 0.000 2.608 220 F HA 0.188 4.715 4.527 0.000 0.000 0.380 220 F C 0.665 176.497 175.800 0.054 0.000 1.083 220 F CA 0.862 58.947 58.000 0.142 0.000 1.266 220 F CB 0.398 39.472 39.000 0.123 0.000 1.076 220 F HN 0.688 nan 8.300 nan 0.000 0.574 228 T N 5.355 119.941 114.554 0.053 0.000 2.727 228 T HA 0.487 4.838 4.350 0.000 0.000 0.295 228 T C -2.343 172.397 174.700 0.067 0.000 0.915 228 T CA -0.634 61.504 62.100 0.063 0.000 1.066 228 T CB 1.009 69.903 68.868 0.044 0.000 0.891 228 T HN 0.058 nan 8.240 nan 0.000 0.516 229 P HA 0.276 nan 4.420 nan 0.000 0.271 229 P C -0.320 177.006 177.300 0.043 0.000 1.216 229 P CA -0.410 62.740 63.100 0.083 0.000 0.776 229 P CB 0.724 32.564 31.700 0.233 0.000 0.881 230 E N 1.012 121.208 120.200 -0.007 0.000 2.234 230 E HA 0.438 4.788 4.350 0.000 0.000 0.266 230 E C 0.153 176.724 176.600 -0.048 0.000 0.877 230 E CA -0.672 55.720 56.400 -0.014 0.000 0.758 230 E CB 0.937 30.630 29.700 -0.011 0.000 1.170 230 E HN 0.691 nan 8.360 nan 0.000 0.415 231 G N 4.392 113.162 108.800 -0.051 0.000 2.221 231 G HA2 -0.239 3.721 3.960 0.000 0.000 0.265 231 G HA3 -0.239 3.721 3.960 0.000 0.000 0.265 231 G C -0.116 174.701 174.900 -0.138 0.000 1.041 231 G CA 0.458 45.509 45.100 -0.081 0.000 0.807 231 G HN 0.492 nan 8.290 nan 0.000 0.502 232 I N 0.952 121.425 120.570 -0.162 0.000 2.420 232 I HA 0.622 4.792 4.170 0.000 0.000 0.282 232 I C 0.699 176.559 176.117 -0.429 0.000 1.019 232 I CA -0.202 60.918 61.300 -0.299 0.000 1.130 232 I CB 1.632 39.479 38.000 -0.255 0.000 1.262 232 I HN 0.233 nan 8.210 nan 0.000 0.454 233 G N 5.158 113.578 108.800 -0.633 0.000 2.619 233 G HA2 0.794 4.754 3.960 0.000 0.000 0.296 233 G HA3 0.794 4.754 3.960 0.000 0.000 0.296 233 G C -1.521 172.878 174.900 -0.835 0.000 1.334 233 G CA -0.385 44.362 45.100 -0.587 0.000 0.934 233 G HN 0.229 nan 8.290 nan 0.000 0.476 234 F N 0.064 119.943 119.950 -0.118 0.000 2.551 234 F HA 0.796 5.324 4.527 0.000 0.000 0.316 234 F C 0.406 176.180 175.800 -0.044 0.000 1.089 234 F CA -0.861 57.033 58.000 -0.177 0.000 0.915 234 F CB 2.777 41.402 39.000 -0.626 0.000 1.186 234 F HN 0.704 nan 8.300 nan 0.000 0.456 235 A N 2.740 125.739 122.820 0.298 0.000 2.414 235 A HA 0.790 5.110 4.320 0.000 0.000 0.306 235 A C -1.125 176.702 177.584 0.404 0.000 1.054 235 A CA -0.721 51.485 52.037 0.282 0.000 0.724 235 A CB 1.061 20.160 19.000 0.164 0.000 1.267 235 A HN 0.582 nan 8.150 nan 0.000 0.418 236 I N 3.224 123.979 120.570 0.308 0.000 2.533 236 I HA 0.201 4.371 4.170 0.000 0.000 0.284 236 I C -1.980 174.212 176.117 0.124 0.000 1.109 236 I CA -1.890 59.515 61.300 0.175 0.000 1.412 236 I CB 0.219 38.282 38.000 0.104 0.000 1.396 236 I HN 0.371 nan 8.210 nan 0.000 0.543 237 P HA -0.009 nan 4.420 nan 0.000 0.268 237 P C 0.849 178.160 177.300 0.018 0.000 1.205 237 P CA -0.095 63.037 63.100 0.054 0.000 0.771 237 P CB 0.291 31.969 31.700 -0.036 0.000 0.858 238 F N 2.227 122.178 119.950 0.002 0.000 2.202 238 F HA -0.218 4.309 4.527 0.000 0.000 0.301 238 F C 1.801 177.593 175.800 -0.014 0.000 1.082 238 F CA 1.169 59.166 58.000 -0.004 0.000 1.313 238 F CB -1.475 37.521 39.000 -0.006 0.000 1.024 238 F HN 0.149 nan 8.300 nan 0.000 0.495 239 Q N 0.903 120.173 119.800 -0.883 0.000 2.084 239 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 239 Q C 2.148 177.985 176.000 -0.272 0.000 0.978 239 Q CA 1.815 57.234 55.803 -0.641 0.000 0.844 239 Q CB -0.645 27.701 28.738 -0.654 0.000 0.898 239 Q HN 0.558 nan 8.270 nan 0.000 0.426 240 L N 0.154 121.250 121.223 -0.212 0.000 2.072 240 L HA 0.037 4.377 4.340 0.000 0.000 0.205 240 L C 2.033 178.856 176.870 -0.078 0.000 1.079 240 L CA 1.839 56.601 54.840 -0.129 0.000 0.752 240 L CB -0.935 41.050 42.059 -0.124 0.000 0.906 240 L HN 0.169 nan 8.230 nan 0.000 0.436 241 A N -1.421 121.374 122.820 -0.042 0.000 1.908 241 A HA -0.225 4.096 4.320 0.000 0.000 0.218 241 A C 2.282 179.866 177.584 0.000 0.000 1.181 241 A CA 2.393 54.430 52.037 0.001 0.000 0.627 241 A CB -1.277 17.753 19.000 0.051 0.000 0.818 241 A HN 0.491 nan 8.150 nan 0.000 0.445 242 T N -0.478 114.081 114.554 0.008 0.000 2.652 242 T HA -0.183 4.167 4.350 0.000 0.000 0.267 242 T C 2.034 176.715 174.700 -0.032 0.000 1.039 242 T CA 1.771 63.875 62.100 0.006 0.000 1.153 242 T CB -0.210 68.679 68.868 0.035 0.000 0.863 242 T HN 0.557 nan 8.240 nan 0.000 0.428 243 K N 0.375 120.743 120.400 -0.054 0.000 2.032 243 K HA -0.096 4.224 4.320 0.000 0.000 0.209 243 K C 2.234 178.800 176.600 -0.057 0.000 1.048 243 K CA 1.216 57.467 56.287 -0.060 0.000 0.927 243 K CB -0.209 32.247 32.500 -0.073 0.000 0.712 243 K HN 0.222 nan 8.250 nan 0.000 0.441 244 I N 1.405 121.943 120.570 -0.054 0.000 2.226 244 I HA -0.297 3.873 4.170 0.000 0.000 0.245 244 I C 2.541 178.628 176.117 -0.050 0.000 1.100 244 I CA 1.233 62.504 61.300 -0.049 0.000 1.374 244 I CB -0.928 37.047 38.000 -0.042 0.000 1.057 244 I HN 0.419 nan 8.210 nan 0.000 0.413 245 M N 0.854 120.425 119.600 -0.047 0.000 2.080 245 M HA -0.266 4.214 4.480 0.000 0.000 0.260 245 M C 1.775 178.007 176.300 -0.113 0.000 1.068 245 M CA 2.061 57.322 55.300 -0.066 0.000 1.109 245 M CB -0.278 32.292 32.600 -0.050 0.000 1.342 245 M HN 0.110 nan 8.290 nan 0.000 0.405 246 D N 0.579 120.916 120.400 -0.104 0.000 2.123 246 D HA -0.209 4.431 4.640 0.000 0.000 0.196 246 D C 1.914 178.152 176.300 -0.104 0.000 0.992 246 D CA 1.134 55.063 54.000 -0.118 0.000 0.833 246 D CB -0.501 40.249 40.800 -0.084 0.000 0.954 246 D HN 0.380 nan 8.370 nan 0.000 0.455 247 K N 0.795 121.148 120.400 -0.078 0.000 2.057 247 K HA -0.089 4.231 4.320 0.000 0.000 0.207 247 K C 2.254 178.815 176.600 -0.064 0.000 1.049 247 K CA 0.612 56.861 56.287 -0.064 0.000 0.931 247 K CB -0.308 32.160 32.500 -0.053 0.000 0.714 247 K HN 0.209 nan 8.250 nan 0.000 0.440 248 L N 0.491 121.673 121.223 -0.068 0.000 2.109 248 L HA -0.107 4.233 4.340 0.000 0.000 0.207 248 L C 2.533 179.360 176.870 -0.071 0.000 1.086 248 L CA 0.640 55.447 54.840 -0.055 0.000 0.760 248 L CB -0.306 41.729 42.059 -0.040 0.000 0.910 248 L HN 0.110 nan 8.230 nan 0.000 0.437 249 I N 0.377 120.863 120.570 -0.140 0.000 2.127 249 I HA -0.348 3.822 4.170 0.000 0.000 0.241 249 I C 2.900 178.949 176.117 -0.113 0.000 1.075 249 I CA 1.793 62.966 61.300 -0.212 0.000 1.334 249 I CB -0.301 37.418 38.000 -0.468 0.000 1.040 249 I HN 0.356 nan 8.210 nan 0.000 0.405 250 R N 0.515 120.956 120.500 -0.098 0.000 2.073 250 R HA -0.105 4.236 4.340 0.000 0.000 0.229 250 R C 1.271 177.550 176.300 -0.035 0.000 1.120 250 R CA 1.630 57.695 56.100 -0.058 0.000 0.967 250 R CB -0.592 29.674 30.300 -0.056 0.000 0.862 250 R HN 0.198 nan 8.270 nan 0.000 0.436 251 D N 1.048 121.427 120.400 -0.035 0.000 2.363 251 D HA 0.079 4.719 4.640 0.000 0.000 0.226 251 D C 0.767 177.060 176.300 -0.013 0.000 1.020 251 D CA 0.898 54.885 54.000 -0.023 0.000 0.892 251 D CB 0.065 40.850 40.800 -0.025 0.000 0.900 251 D HN 0.459 nan 8.370 nan 0.000 0.531 252 G N 0.000 108.795 108.800 -0.009 0.000 5.446 252 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 252 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 252 G CA 0.000 45.105 45.100 0.008 0.000 0.502 252 G HN 0.000 nan 8.290 nan 0.000 0.925