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 3pi9_1_B DATA FIRST_RESID 2 DATA SEQUENCE MLTAEEKAAV TAFWGKVKVD EVGGEALGRL LVVYPWTQRF FESFGDLSTA DATA SEQUENCE DAVMNNPKVK AHGKKVLDSF SNGMKHLDDL KGTFAALSEL HCDKLHVDPE DATA SEQUENCE NFKLLGNVLV VVLARNFGKE FTPVLQADFQ KVVAGVANAL AHRYH 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.277 176.300 -0.038 0.000 1.140 2 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 2 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 3 L N 0.965 122.156 121.223 -0.053 0.000 2.474 3 L HA 0.473 4.810 4.340 -0.006 0.000 0.259 3 L C 0.607 177.451 176.870 -0.044 0.000 1.232 3 L CA -0.238 54.567 54.840 -0.059 0.000 0.821 3 L CB 0.286 42.293 42.059 -0.086 0.000 1.108 3 L HN 0.870 nan 8.230 nan 0.000 0.495 4 T N -2.356 112.174 114.554 -0.040 0.000 2.880 4 T HA 0.460 4.806 4.350 -0.006 0.000 0.279 4 T C 1.113 175.794 174.700 -0.032 0.000 0.990 4 T CA -0.192 61.890 62.100 -0.031 0.000 0.938 4 T CB 1.268 70.121 68.868 -0.025 0.000 1.206 4 T HN 0.591 nan 8.240 nan 0.000 0.573 5 A N 0.256 123.062 122.820 -0.024 0.000 1.917 5 A HA -0.140 4.176 4.320 -0.006 0.000 0.219 5 A C 2.211 179.784 177.584 -0.018 0.000 1.182 5 A CA 2.094 54.119 52.037 -0.020 0.000 0.633 5 A CB -1.205 17.786 19.000 -0.014 0.000 0.819 5 A HN 0.946 nan 8.150 nan 0.000 0.448 6 E N -0.464 119.727 120.200 -0.016 0.000 1.999 6 E HA -0.164 4.182 4.350 -0.006 0.000 0.194 6 E C 2.035 178.624 176.600 -0.018 0.000 0.995 6 E CA 1.059 57.452 56.400 -0.012 0.000 0.825 6 E CB -0.335 29.358 29.700 -0.011 0.000 0.777 6 E HN 0.681 nan 8.360 nan 0.000 0.459 7 E N 1.033 121.215 120.200 -0.030 0.000 2.136 7 E HA -0.302 4.044 4.350 -0.006 0.000 0.202 7 E C 2.074 178.637 176.600 -0.061 0.000 1.019 7 E CA 1.228 57.600 56.400 -0.048 0.000 0.819 7 E CB -0.202 29.463 29.700 -0.058 0.000 0.739 7 E HN 0.128 nan 8.360 nan 0.000 0.458 8 K N 0.527 120.892 120.400 -0.057 0.000 2.025 8 K HA -0.109 4.207 4.320 -0.006 0.000 0.207 8 K C 2.209 178.791 176.600 -0.030 0.000 1.049 8 K CA 1.165 57.413 56.287 -0.064 0.000 0.933 8 K CB -0.094 32.371 32.500 -0.057 0.000 0.714 8 K HN 0.101 nan 8.250 nan 0.000 0.438 9 A N 0.810 123.627 122.820 -0.006 0.000 1.929 9 A HA -0.026 4.290 4.320 -0.006 0.000 0.216 9 A C 2.256 179.874 177.584 0.057 0.000 1.176 9 A CA 1.619 53.669 52.037 0.022 0.000 0.628 9 A CB -0.644 18.368 19.000 0.019 0.000 0.816 9 A HN 0.454 nan 8.150 nan 0.000 0.444 10 A N -0.699 122.154 122.820 0.055 0.000 1.902 10 A HA -0.014 4.302 4.320 -0.006 0.000 0.217 10 A C 2.251 179.943 177.584 0.180 0.000 1.181 10 A CA 1.755 53.852 52.037 0.100 0.000 0.623 10 A CB -0.917 18.121 19.000 0.063 0.000 0.818 10 A HN 0.375 nan 8.150 nan 0.000 0.443 11 V N -0.481 119.504 119.914 0.118 0.000 2.358 11 V HA -0.193 3.923 4.120 -0.006 0.000 0.246 11 V C 2.771 179.054 176.094 0.314 0.000 1.047 11 V CA 2.529 64.927 62.300 0.163 0.000 1.035 11 V CB -0.769 30.880 31.823 -0.290 0.000 0.658 11 V HN 0.633 nan 8.190 nan 0.000 0.452 12 T N 0.115 114.771 114.554 0.170 0.000 2.746 12 T HA -0.147 4.199 4.350 -0.006 0.000 0.267 12 T C 2.008 176.872 174.700 0.274 0.000 1.039 12 T CA 1.543 63.764 62.100 0.202 0.000 1.142 12 T CB -0.409 68.513 68.868 0.091 0.000 0.866 12 T HN 0.577 nan 8.240 nan 0.000 0.444 13 A N 1.053 124.003 122.820 0.217 0.000 1.883 13 A HA -0.078 4.238 4.320 -0.006 0.000 0.217 13 A C 2.027 179.731 177.584 0.199 0.000 1.186 13 A CA 1.558 53.701 52.037 0.177 0.000 0.624 13 A CB -1.044 18.040 19.000 0.140 0.000 0.822 13 A HN 0.522 nan 8.150 nan 0.000 0.444 14 F N -1.004 119.059 119.950 0.188 0.000 2.171 14 F HA -0.169 4.355 4.527 -0.006 0.000 0.300 14 F C 2.151 178.001 175.800 0.084 0.000 1.090 14 F CA 1.637 59.708 58.000 0.118 0.000 1.293 14 F CB -0.210 38.910 39.000 0.200 0.000 1.013 14 F HN 0.540 nan 8.300 nan 0.000 0.486 15 W N 1.317 122.725 121.300 0.180 0.000 2.402 15 W HA -0.073 4.583 4.660 -0.006 0.000 0.286 15 W C 2.192 178.691 176.519 -0.033 0.000 1.221 15 W CA 1.303 58.725 57.345 0.129 0.000 1.257 15 W CB -0.786 28.854 29.460 0.299 0.000 1.120 15 W HN 0.163 nan 8.180 nan 0.000 0.551 16 G N 0.999 109.829 108.800 0.050 0.000 2.485 16 G HA2 -0.318 3.638 3.960 -0.006 0.000 0.221 16 G HA3 -0.318 3.638 3.960 -0.006 0.000 0.221 16 G C 1.434 176.221 174.900 -0.189 0.000 1.115 16 G CA 0.916 45.982 45.100 -0.056 0.000 0.751 16 G HN 0.249 nan 8.290 nan 0.000 0.567 17 K N -0.614 119.588 120.400 -0.331 0.000 2.426 17 K HA 0.206 4.522 4.320 -0.006 0.000 0.193 17 K C 0.255 176.697 176.600 -0.263 0.000 1.028 17 K CA -0.244 55.850 56.287 -0.322 0.000 1.047 17 K CB 0.690 32.892 32.500 -0.497 0.000 0.821 17 K HN 0.139 nan 8.250 nan 0.000 0.513 18 V N 3.451 123.078 119.914 -0.479 0.000 2.408 18 V HA 0.042 4.158 4.120 -0.006 0.000 0.267 18 V C -0.447 175.448 176.094 -0.332 0.000 1.047 18 V CA -0.764 61.279 62.300 -0.429 0.000 0.937 18 V CB 0.733 32.014 31.823 -0.903 0.000 0.999 18 V HN 0.192 nan 8.190 nan 0.000 0.472 19 K N 4.982 125.278 120.400 -0.173 0.000 2.278 19 K HA 0.271 4.587 4.320 -0.006 0.000 0.289 19 K C 0.489 177.003 176.600 -0.144 0.000 1.080 19 K CA -0.223 55.979 56.287 -0.141 0.000 0.934 19 K CB 0.438 32.878 32.500 -0.099 0.000 1.093 19 K HN 0.255 nan 8.250 nan 0.000 0.459 20 V N 2.185 122.014 119.914 -0.142 0.000 2.392 20 V HA -0.330 3.787 4.120 -0.006 0.000 0.249 20 V C 0.955 177.024 176.094 -0.041 0.000 1.059 20 V CA 2.153 64.401 62.300 -0.087 0.000 1.051 20 V CB -0.588 31.225 31.823 -0.017 0.000 0.658 20 V HN 0.783 nan 8.190 nan 0.000 0.455 21 D N 0.098 120.475 120.400 -0.038 0.000 2.182 21 D HA -0.270 4.366 4.640 -0.006 0.000 0.193 21 D C 2.140 178.420 176.300 -0.034 0.000 0.999 21 D CA 1.813 55.797 54.000 -0.027 0.000 0.850 21 D CB -0.531 40.251 40.800 -0.030 0.000 0.994 21 D HN 0.517 nan 8.370 nan 0.000 0.450 22 E N 0.570 120.740 120.200 -0.050 0.000 2.077 22 E HA -0.152 4.194 4.350 -0.006 0.000 0.193 22 E C 2.109 178.676 176.600 -0.056 0.000 0.989 22 E CA 0.882 57.249 56.400 -0.055 0.000 0.800 22 E CB 0.034 29.692 29.700 -0.070 0.000 0.746 22 E HN 0.139 nan 8.360 nan 0.000 0.452 23 V N 0.605 120.478 119.914 -0.068 0.000 2.548 23 V HA -0.122 3.995 4.120 -0.006 0.000 0.249 23 V C 2.407 178.474 176.094 -0.045 0.000 1.055 23 V CA 1.652 63.909 62.300 -0.070 0.000 1.065 23 V CB -0.505 31.256 31.823 -0.104 0.000 0.681 23 V HN 0.438 nan 8.190 nan 0.000 0.462 24 G N 0.101 108.886 108.800 -0.025 0.000 2.402 24 G HA2 -0.107 3.850 3.960 -0.006 0.000 0.216 24 G HA3 -0.107 3.850 3.960 -0.006 0.000 0.216 24 G C 1.631 176.534 174.900 0.005 0.000 1.162 24 G CA 0.831 45.935 45.100 0.006 0.000 0.777 24 G HN 0.553 nan 8.290 nan 0.000 0.539 25 G N 0.353 109.150 108.800 -0.005 0.000 2.418 25 G HA2 -0.163 3.793 3.960 -0.006 0.000 0.217 25 G HA3 -0.163 3.793 3.960 -0.006 0.000 0.217 25 G C 1.523 176.417 174.900 -0.010 0.000 1.158 25 G CA 1.182 46.281 45.100 -0.002 0.000 0.771 25 G HN 0.523 nan 8.290 nan 0.000 0.545 26 E N 0.484 120.670 120.200 -0.022 0.000 2.031 26 E HA -0.057 4.289 4.350 -0.006 0.000 0.193 26 E C 2.808 179.397 176.600 -0.018 0.000 0.994 26 E CA 1.017 57.401 56.400 -0.028 0.000 0.800 26 E CB -0.249 29.425 29.700 -0.043 0.000 0.752 26 E HN 0.308 nan 8.360 nan 0.000 0.447 27 A N 1.761 124.574 122.820 -0.012 0.000 1.877 27 A HA -0.174 4.142 4.320 -0.006 0.000 0.216 27 A C 2.284 179.883 177.584 0.025 0.000 1.186 27 A CA 1.170 53.210 52.037 0.006 0.000 0.620 27 A CB -0.804 18.198 19.000 0.005 0.000 0.822 27 A HN 0.439 nan 8.150 nan 0.000 0.443 28 L N -0.652 120.585 121.223 0.024 0.000 2.046 28 L HA -0.151 4.186 4.340 -0.006 0.000 0.208 28 L C 2.537 179.393 176.870 -0.022 0.000 1.077 28 L CA 1.831 56.681 54.840 0.017 0.000 0.747 28 L CB -0.871 41.197 42.059 0.016 0.000 0.896 28 L HN 0.486 nan 8.230 nan 0.000 0.432 29 G N -0.709 108.079 108.800 -0.020 0.000 2.402 29 G HA2 -0.246 3.710 3.960 -0.006 0.000 0.216 29 G HA3 -0.246 3.710 3.960 -0.006 0.000 0.216 29 G C 1.660 176.542 174.900 -0.030 0.000 1.162 29 G CA 0.354 45.437 45.100 -0.029 0.000 0.777 29 G HN 0.311 nan 8.290 nan 0.000 0.539 30 R N -0.604 119.883 120.500 -0.022 0.000 2.081 30 R HA 0.003 4.339 4.340 -0.006 0.000 0.235 30 R C 2.478 178.766 176.300 -0.021 0.000 1.131 30 R CA 1.054 57.135 56.100 -0.032 0.000 0.960 30 R CB -0.513 29.776 30.300 -0.020 0.000 0.856 30 R HN 0.368 nan 8.270 nan 0.000 0.436 31 L N 1.236 122.485 121.223 0.044 0.000 1.990 31 L HA -0.221 4.116 4.340 -0.006 0.000 0.213 31 L C 1.962 178.845 176.870 0.022 0.000 1.072 31 L CA 1.819 56.727 54.840 0.114 0.000 0.755 31 L CB -0.421 41.716 42.059 0.129 0.000 0.889 31 L HN 0.153 nan 8.230 nan 0.000 0.432 32 L N -1.736 119.479 121.223 -0.013 0.000 2.083 32 L HA -0.194 4.142 4.340 -0.006 0.000 0.209 32 L C 2.355 179.179 176.870 -0.076 0.000 1.083 32 L CA 1.017 55.839 54.840 -0.030 0.000 0.752 32 L CB -0.628 41.412 42.059 -0.031 0.000 0.899 32 L HN 0.181 nan 8.230 nan 0.000 0.433 33 V N -1.049 118.813 119.914 -0.087 0.000 2.407 33 V HA -0.157 3.959 4.120 -0.006 0.000 0.245 33 V C 2.318 178.297 176.094 -0.192 0.000 1.041 33 V CA 1.113 63.348 62.300 -0.108 0.000 1.040 33 V CB 0.152 31.924 31.823 -0.086 0.000 0.671 33 V HN 0.160 nan 8.190 nan 0.000 0.455 34 V N -1.469 118.272 119.914 -0.288 0.000 2.379 34 V HA -0.120 3.997 4.120 -0.006 0.000 0.245 34 V C 0.861 176.479 176.094 -0.794 0.000 1.044 34 V CA 1.324 63.293 62.300 -0.551 0.000 1.036 34 V CB -0.546 30.873 31.823 -0.674 0.000 0.664 34 V HN 0.589 nan 8.190 nan 0.000 0.453 35 Y N 0.719 120.804 120.300 -0.359 0.000 2.915 35 Y HA 0.391 4.937 4.550 -0.007 0.000 0.350 35 Y C -1.751 173.579 175.900 -0.950 0.000 1.061 35 Y CA -2.893 54.683 58.100 -0.872 0.000 1.179 35 Y CB 0.317 38.156 38.460 -1.037 0.000 1.180 35 Y HN 0.193 nan 8.280 nan 0.000 0.605 36 P HA -0.140 nan 4.420 nan 0.000 0.226 36 P C 1.187 178.455 177.300 -0.053 0.000 1.153 36 P CA 1.003 64.006 63.100 -0.162 0.000 0.777 36 P CB -0.072 31.603 31.700 -0.041 0.000 0.794 37 W N 1.310 122.670 121.300 0.100 0.000 2.387 37 W HA -0.146 4.513 4.660 -0.001 0.000 0.272 37 W C 1.638 178.200 176.519 0.071 0.000 1.224 37 W CA 1.733 59.107 57.345 0.049 0.000 1.210 37 W CB -2.503 26.983 29.460 0.044 0.000 1.125 37 W HN -0.034 nan 8.180 nan 0.000 0.572 38 T N -1.298 113.151 114.554 -0.176 0.000 2.929 38 T HA -0.232 4.114 4.350 -0.006 0.000 0.271 38 T C 1.569 176.464 174.700 0.325 0.000 1.085 38 T CA 1.680 63.904 62.100 0.206 0.000 1.125 38 T CB -0.663 68.266 68.868 0.102 0.000 0.874 38 T HN 0.507 nan 8.240 nan 0.000 0.494 39 Q N 0.491 120.390 119.800 0.165 0.000 2.234 39 Q HA -0.068 4.268 4.340 -0.006 0.000 0.206 39 Q C 2.478 178.510 176.000 0.053 0.000 0.980 39 Q CA 1.191 57.096 55.803 0.171 0.000 0.869 39 Q CB -0.297 28.489 28.738 0.079 0.000 0.912 39 Q HN 0.567 nan 8.270 nan 0.000 0.436 40 R N 0.253 120.690 120.500 -0.105 0.000 2.152 40 R HA -0.120 4.216 4.340 -0.006 0.000 0.232 40 R C 1.358 177.407 176.300 -0.418 0.000 1.117 40 R CA 1.023 56.956 56.100 -0.278 0.000 0.981 40 R CB -0.018 30.052 30.300 -0.383 0.000 0.870 40 R HN 0.241 nan 8.270 nan 0.000 0.451 41 F N -1.105 118.685 119.950 -0.268 0.000 2.558 41 F HA 0.017 4.540 4.527 -0.007 0.000 0.298 41 F C 0.710 176.006 175.800 -0.838 0.000 1.119 41 F CA 0.326 57.978 58.000 -0.580 0.000 1.451 41 F CB 0.251 38.758 39.000 -0.821 0.000 1.091 41 F HN -0.057 nan 8.300 nan 0.000 0.563 42 F N -0.168 119.700 119.950 -0.137 0.000 2.750 42 F HA 0.206 4.729 4.527 -0.006 0.000 0.297 42 F C 1.503 177.180 175.800 -0.204 0.000 1.138 42 F CA -0.694 57.037 58.000 -0.449 0.000 1.346 42 F CB -0.751 37.808 39.000 -0.735 0.000 0.965 42 F HN -0.086 nan 8.300 nan 0.000 0.514 43 E N 0.649 120.861 120.200 0.020 0.000 2.058 43 E HA -0.212 4.134 4.350 -0.006 0.000 0.194 43 E C 2.234 178.926 176.600 0.153 0.000 0.997 43 E CA 1.981 58.423 56.400 0.070 0.000 0.801 43 E CB -0.015 29.697 29.700 0.020 0.000 0.746 43 E HN 0.373 nan 8.360 nan 0.000 0.450 44 S N 0.045 115.862 115.700 0.194 0.000 2.488 44 S HA -0.153 4.313 4.470 -0.006 0.000 0.246 44 S C 1.400 176.223 174.600 0.371 0.000 0.992 44 S CA 0.652 59.004 58.200 0.254 0.000 0.963 44 S CB -0.304 63.048 63.200 0.254 0.000 0.754 44 S HN 0.139 nan 8.310 nan 0.000 0.519 45 F N 2.530 122.544 119.950 0.106 0.000 2.780 45 F HA 0.395 4.919 4.527 -0.005 0.000 0.299 45 F C 1.935 177.771 175.800 0.060 0.000 1.146 45 F CA -0.349 57.705 58.000 0.090 0.000 1.428 45 F CB -0.557 38.510 39.000 0.111 0.000 1.115 45 F HN 0.497 nan 8.300 nan 0.000 0.583 46 G N -0.087 108.850 108.800 0.228 0.000 2.601 46 G HA2 -0.232 3.725 3.960 -0.006 0.000 0.224 46 G HA3 -0.232 3.725 3.960 -0.006 0.000 0.224 46 G C -0.891 174.076 174.900 0.112 0.000 1.171 46 G CA -0.336 44.841 45.100 0.129 0.000 1.009 46 G HN 0.152 nan 8.290 nan 0.000 0.589 47 D N 1.161 121.610 120.400 0.083 0.000 2.317 47 D HA 0.564 5.200 4.640 -0.006 0.000 0.252 47 D C 1.152 177.494 176.300 0.070 0.000 1.174 47 D CA 0.029 54.067 54.000 0.063 0.000 0.866 47 D CB 0.578 41.404 40.800 0.043 0.000 1.127 47 D HN 0.435 nan 8.370 nan 0.000 0.467 48 L N 2.766 124.027 121.223 0.062 0.000 3.298 48 L HA 0.046 4.382 4.340 -0.006 0.000 0.296 48 L C 1.932 178.822 176.870 0.034 0.000 1.237 48 L CA -0.065 54.808 54.840 0.055 0.000 1.038 48 L CB 0.210 42.313 42.059 0.073 0.000 1.423 48 L HN 0.390 nan 8.230 nan 0.000 0.605 49 S N -0.710 115.007 115.700 0.029 0.000 2.420 49 S HA -0.105 4.361 4.470 -0.006 0.000 0.237 49 S C 1.061 175.668 174.600 0.012 0.000 1.023 49 S CA 1.317 59.529 58.200 0.020 0.000 0.991 49 S CB -0.628 62.583 63.200 0.019 0.000 0.792 49 S HN 0.552 nan 8.310 nan 0.000 0.488 50 T N -4.107 110.452 114.554 0.009 0.000 2.812 50 T HA 0.803 5.149 4.350 -0.006 0.000 0.294 50 T C 0.914 175.612 174.700 -0.004 0.000 1.159 50 T CA -0.371 61.730 62.100 0.001 0.000 1.008 50 T CB 1.185 70.053 68.868 0.000 0.000 1.289 50 T HN 0.160 nan 8.240 nan 0.000 0.514 51 A N 0.426 123.239 122.820 -0.012 0.000 1.930 51 A HA 0.005 4.321 4.320 -0.006 0.000 0.217 51 A C 1.867 179.442 177.584 -0.014 0.000 1.175 51 A CA 1.749 53.775 52.037 -0.019 0.000 0.627 51 A CB -1.019 17.964 19.000 -0.027 0.000 0.815 51 A HN 0.890 nan 8.150 nan 0.000 0.443 52 D N 0.162 120.556 120.400 -0.010 0.000 2.103 52 D HA -0.019 4.618 4.640 -0.006 0.000 0.199 52 D C 2.340 178.638 176.300 -0.002 0.000 0.978 52 D CA 1.307 55.302 54.000 -0.008 0.000 0.829 52 D CB -0.456 40.339 40.800 -0.008 0.000 0.981 52 D HN 0.394 nan 8.370 nan 0.000 0.464 53 A N 1.268 124.090 122.820 0.003 0.000 1.884 53 A HA -0.220 4.096 4.320 -0.006 0.000 0.219 53 A C 2.603 180.198 177.584 0.017 0.000 1.197 53 A CA 1.849 53.894 52.037 0.012 0.000 0.637 53 A CB -1.034 17.977 19.000 0.017 0.000 0.827 53 A HN 0.152 nan 8.150 nan 0.000 0.450 54 V N -0.279 119.643 119.914 0.014 0.000 2.343 54 V HA -0.276 3.840 4.120 -0.006 0.000 0.247 54 V C 2.670 178.769 176.094 0.009 0.000 1.051 54 V CA 2.077 64.386 62.300 0.016 0.000 1.036 54 V CB -0.608 31.216 31.823 0.001 0.000 0.654 54 V HN 0.525 nan 8.190 nan 0.000 0.451 55 M N -0.197 119.402 119.600 -0.003 0.000 2.254 55 M HA -0.032 4.444 4.480 -0.006 0.000 0.265 55 M C 1.688 177.984 176.300 -0.005 0.000 1.066 55 M CA 1.332 56.627 55.300 -0.009 0.000 1.123 55 M CB -1.259 31.331 32.600 -0.017 0.000 1.388 55 M HN 0.384 nan 8.290 nan 0.000 0.425 56 N N 0.293 118.992 118.700 -0.001 0.000 2.299 56 N HA -0.007 4.729 4.740 -0.006 0.000 0.187 56 N C 0.396 175.908 175.510 0.002 0.000 1.099 56 N CA 0.013 53.061 53.050 -0.003 0.000 0.867 56 N CB -0.046 38.439 38.487 -0.004 0.000 0.974 56 N HN 0.339 nan 8.380 nan 0.000 0.477 57 N N 2.886 121.594 118.700 0.013 0.000 2.411 57 N HA -0.022 4.714 4.740 -0.006 0.000 0.265 57 N C -1.611 173.900 175.510 0.002 0.000 1.266 57 N CA -0.921 52.142 53.050 0.021 0.000 0.889 57 N CB 1.528 40.048 38.487 0.056 0.000 1.069 57 N HN 0.019 nan 8.380 nan 0.000 0.476 58 P HA -0.090 nan 4.420 nan 0.000 0.216 58 P C 0.882 178.135 177.300 -0.078 0.000 1.153 58 P CA 1.488 64.565 63.100 -0.038 0.000 0.848 58 P CB 0.340 32.014 31.700 -0.042 0.000 0.787 59 K N -0.535 119.778 120.400 -0.144 0.000 2.103 59 K HA -0.081 4.235 4.320 -0.006 0.000 0.207 59 K C 1.985 178.402 176.600 -0.304 0.000 1.048 59 K CA 1.047 57.105 56.287 -0.380 0.000 0.930 59 K CB -0.825 31.278 32.500 -0.662 0.000 0.716 59 K HN -0.047 nan 8.250 nan 0.000 0.444 60 V N 1.096 121.021 119.914 0.018 0.000 2.270 60 V HA -0.267 3.849 4.120 -0.006 0.000 0.245 60 V C 1.932 178.088 176.094 0.103 0.000 1.043 60 V CA 1.742 64.152 62.300 0.184 0.000 1.014 60 V CB -0.332 31.565 31.823 0.123 0.000 0.645 60 V HN 0.243 nan 8.190 nan 0.000 0.447 61 K N 0.455 120.877 120.400 0.036 0.000 2.044 61 K HA -0.173 4.143 4.320 -0.006 0.000 0.210 61 K C 2.230 178.846 176.600 0.026 0.000 1.049 61 K CA 1.745 58.043 56.287 0.019 0.000 0.927 61 K CB -0.553 31.945 32.500 -0.002 0.000 0.713 61 K HN 0.482 nan 8.250 nan 0.000 0.443 62 A N 0.208 123.036 122.820 0.014 0.000 1.930 62 A HA -0.194 4.122 4.320 -0.006 0.000 0.217 62 A C 1.970 179.593 177.584 0.065 0.000 1.175 62 A CA 1.754 53.800 52.037 0.015 0.000 0.627 62 A CB -0.644 18.344 19.000 -0.021 0.000 0.815 62 A HN 0.410 nan 8.150 nan 0.000 0.443 63 H N -0.398 118.692 119.070 0.034 0.000 2.363 63 H HA 0.053 4.605 4.556 -0.006 0.000 0.301 63 H C 2.154 177.564 175.328 0.137 0.000 1.074 63 H CA 1.607 57.740 56.048 0.141 0.000 1.354 63 H CB -0.544 29.419 29.762 0.336 0.000 1.397 63 H HN 0.320 nan 8.280 nan 0.000 0.516 64 G N 1.171 109.998 108.800 0.045 0.000 2.469 64 G HA2 -0.329 3.628 3.960 -0.006 0.000 0.220 64 G HA3 -0.329 3.628 3.960 -0.006 0.000 0.220 64 G C 1.800 176.691 174.900 -0.016 0.000 1.136 64 G CA 0.853 45.953 45.100 -0.000 0.000 0.759 64 G HN 0.300 nan 8.290 nan 0.000 0.562 65 K N 0.830 121.227 120.400 -0.006 0.000 2.026 65 K HA -0.073 4.243 4.320 -0.006 0.000 0.208 65 K C 2.511 179.121 176.600 0.015 0.000 1.048 65 K CA 1.319 57.612 56.287 0.010 0.000 0.929 65 K CB -0.313 32.194 32.500 0.012 0.000 0.713 65 K HN 0.278 nan 8.250 nan 0.000 0.439 66 K N 0.321 120.702 120.400 -0.031 0.000 2.097 66 K HA -0.086 4.230 4.320 -0.006 0.000 0.206 66 K C 2.130 178.729 176.600 -0.002 0.000 1.049 66 K CA 1.042 57.316 56.287 -0.022 0.000 0.933 66 K CB -0.074 32.399 32.500 -0.045 0.000 0.717 66 K HN -0.041 nan 8.250 nan 0.000 0.442 67 V N 1.977 121.848 119.914 -0.072 0.000 2.261 67 V HA -0.241 3.875 4.120 -0.006 0.000 0.246 67 V C 2.292 178.541 176.094 0.257 0.000 1.047 67 V CA 1.447 63.794 62.300 0.079 0.000 1.015 67 V CB -0.351 31.510 31.823 0.063 0.000 0.642 67 V HN 0.318 nan 8.190 nan 0.000 0.446 68 L N -0.135 121.220 121.223 0.221 0.000 2.131 68 L HA -0.171 4.165 4.340 -0.006 0.000 0.210 68 L C 2.352 179.443 176.870 0.368 0.000 1.092 68 L CA 1.894 56.930 54.840 0.327 0.000 0.759 68 L CB -1.269 40.904 42.059 0.191 0.000 0.903 68 L HN 0.430 nan 8.230 nan 0.000 0.435 69 D N -0.261 120.277 120.400 0.230 0.000 2.123 69 D HA -0.152 4.484 4.640 -0.006 0.000 0.196 69 D C 2.278 178.701 176.300 0.205 0.000 0.992 69 D CA 1.739 55.859 54.000 0.199 0.000 0.833 69 D CB 0.090 40.961 40.800 0.118 0.000 0.954 69 D HN 0.380 nan 8.370 nan 0.000 0.455 70 S N -0.495 115.321 115.700 0.193 0.000 2.428 70 S HA -0.089 4.377 4.470 -0.006 0.000 0.230 70 S C 2.035 176.729 174.600 0.158 0.000 1.014 70 S CA 0.123 58.388 58.200 0.107 0.000 0.957 70 S CB -0.611 62.649 63.200 0.100 0.000 0.784 70 S HN 0.080 nan 8.310 nan 0.000 0.499 71 F N 2.961 123.047 119.950 0.227 0.000 2.075 71 F HA -0.074 4.449 4.527 -0.007 0.000 0.297 71 F C 2.855 178.717 175.800 0.104 0.000 1.113 71 F CA 1.596 59.728 58.000 0.220 0.000 1.218 71 F CB -0.840 38.321 39.000 0.269 0.000 0.984 71 F HN 0.157 nan 8.300 nan 0.000 0.472 72 S N -0.090 115.929 115.700 0.532 0.000 2.407 72 S HA -0.295 4.171 4.470 -0.006 0.000 0.235 72 S C 1.752 176.453 174.600 0.169 0.000 1.036 72 S CA 1.591 60.067 58.200 0.459 0.000 1.013 72 S CB -0.681 62.877 63.200 0.596 0.000 0.820 72 S HN 0.431 nan 8.310 nan 0.000 0.476 73 N N 1.413 120.186 118.700 0.121 0.000 2.062 73 N HA -0.037 4.699 4.740 -0.006 0.000 0.191 73 N C 1.830 177.339 175.510 -0.003 0.000 1.042 73 N CA 1.563 54.636 53.050 0.038 0.000 0.845 73 N CB -0.924 37.534 38.487 -0.049 0.000 1.024 73 N HN 0.325 nan 8.380 nan 0.000 0.424 74 G N -0.002 108.719 108.800 -0.132 0.000 2.537 74 G HA2 -0.199 3.757 3.960 -0.006 0.000 0.220 74 G HA3 -0.199 3.757 3.960 -0.006 0.000 0.220 74 G C 1.262 176.131 174.900 -0.052 0.000 1.111 74 G CA 0.613 45.652 45.100 -0.102 0.000 0.748 74 G HN 0.267 nan 8.290 nan 0.000 0.564 75 M N -0.272 119.267 119.600 -0.103 0.000 2.447 75 M HA 0.126 4.602 4.480 -0.006 0.000 0.264 75 M C 2.042 178.267 176.300 -0.126 0.000 1.095 75 M CA 0.870 56.059 55.300 -0.185 0.000 1.125 75 M CB -0.221 32.143 32.600 -0.392 0.000 1.389 75 M HN 0.178 nan 8.290 nan 0.000 0.459 76 K N -0.800 119.542 120.400 -0.098 0.000 2.379 76 K HA 0.046 4.362 4.320 -0.006 0.000 0.194 76 K C 0.253 176.591 176.600 -0.437 0.000 1.031 76 K CA 0.481 56.651 56.287 -0.195 0.000 1.037 76 K CB 0.485 32.899 32.500 -0.144 0.000 0.824 76 K HN 0.413 nan 8.250 nan 0.000 0.516 77 H N 0.515 119.529 119.070 -0.094 0.000 2.551 77 H HA 0.155 4.707 4.556 -0.006 0.000 0.238 77 H C 0.972 176.248 175.328 -0.086 0.000 1.345 77 H CA -0.111 55.880 56.048 -0.095 0.000 1.105 77 H CB 0.342 30.028 29.762 -0.126 0.000 1.805 77 H HN -0.000 nan 8.280 nan 0.000 0.553 78 L N 0.525 121.725 121.223 -0.038 0.000 2.191 78 L HA -0.177 4.159 4.340 -0.006 0.000 0.212 78 L C 2.346 179.200 176.870 -0.026 0.000 1.103 78 L CA 1.282 56.095 54.840 -0.044 0.000 0.769 78 L CB -0.098 41.908 42.059 -0.089 0.000 0.908 78 L HN 0.445 nan 8.230 nan 0.000 0.438 79 D N -0.560 119.827 120.400 -0.021 0.000 2.117 79 D HA -0.221 4.415 4.640 -0.006 0.000 0.197 79 D C 0.650 176.946 176.300 -0.007 0.000 0.987 79 D CA 1.124 55.115 54.000 -0.016 0.000 0.829 79 D CB -0.201 40.589 40.800 -0.016 0.000 0.961 79 D HN 0.244 nan 8.370 nan 0.000 0.460 80 D N -0.398 120.007 120.400 0.008 0.000 2.412 80 D HA 0.217 4.853 4.640 -0.006 0.000 0.276 80 D C 0.888 177.178 176.300 -0.018 0.000 1.196 80 D CA -0.396 53.596 54.000 -0.013 0.000 0.905 80 D CB 0.590 41.378 40.800 -0.019 0.000 1.081 80 D HN 0.013 nan 8.370 nan 0.000 0.502 81 L N 1.890 123.113 121.223 -0.000 0.000 2.179 81 L HA 0.019 4.355 4.340 -0.006 0.000 0.208 81 L C 2.446 179.354 176.870 0.063 0.000 1.096 81 L CA 0.421 55.309 54.840 0.081 0.000 0.779 81 L CB -0.108 42.001 42.059 0.082 0.000 0.922 81 L HN 0.282 nan 8.230 nan 0.000 0.443 82 K N 0.823 121.179 120.400 -0.075 0.000 2.026 82 K HA -0.150 4.166 4.320 -0.006 0.000 0.208 82 K C 1.880 178.368 176.600 -0.187 0.000 1.048 82 K CA 1.783 57.932 56.287 -0.229 0.000 0.929 82 K CB -0.438 31.805 32.500 -0.429 0.000 0.713 82 K HN 0.305 nan 8.250 nan 0.000 0.439 83 G N 0.213 108.923 108.800 -0.151 0.000 2.418 83 G HA2 -0.211 3.745 3.960 -0.006 0.000 0.217 83 G HA3 -0.211 3.745 3.960 -0.006 0.000 0.217 83 G C 1.546 176.334 174.900 -0.187 0.000 1.158 83 G CA 1.365 46.377 45.100 -0.148 0.000 0.771 83 G HN 0.377 nan 8.290 nan 0.000 0.545 84 T N 0.781 115.204 114.554 -0.220 0.000 2.684 84 T HA -0.081 4.265 4.350 -0.006 0.000 0.267 84 T C 1.573 175.979 174.700 -0.490 0.000 1.036 84 T CA 0.956 62.807 62.100 -0.415 0.000 1.148 84 T CB -0.280 68.313 68.868 -0.458 0.000 0.863 84 T HN 0.233 nan 8.240 nan 0.000 0.436 85 F N 0.656 120.484 119.950 -0.203 0.000 2.645 85 F HA 0.495 5.019 4.527 -0.006 0.000 0.300 85 F C 1.902 177.597 175.800 -0.174 0.000 1.115 85 F CA -0.626 57.253 58.000 -0.201 0.000 1.355 85 F CB -0.424 38.425 39.000 -0.252 0.000 1.026 85 F HN 0.086 nan 8.300 nan 0.000 0.536 86 A N 0.385 123.170 122.820 -0.059 0.000 1.908 86 A HA -0.114 4.202 4.320 -0.006 0.000 0.218 86 A C 2.474 180.033 177.584 -0.041 0.000 1.181 86 A CA 1.926 53.925 52.037 -0.063 0.000 0.627 86 A CB -0.929 18.019 19.000 -0.087 0.000 0.818 86 A HN 0.336 nan 8.150 nan 0.000 0.445 87 A N -0.244 122.550 122.820 -0.043 0.000 1.855 87 A HA 0.017 4.333 4.320 -0.006 0.000 0.215 87 A C 2.160 179.760 177.584 0.028 0.000 1.191 87 A CA 1.407 53.433 52.037 -0.018 0.000 0.613 87 A CB -0.682 18.303 19.000 -0.026 0.000 0.829 87 A HN 0.454 nan 8.150 nan 0.000 0.442 88 L N -0.493 120.772 121.223 0.069 0.000 2.079 88 L HA -0.179 4.158 4.340 -0.006 0.000 0.210 88 L C 2.869 179.843 176.870 0.172 0.000 1.081 88 L CA 1.422 56.377 54.840 0.192 0.000 0.752 88 L CB -0.536 41.652 42.059 0.214 0.000 0.896 88 L HN 0.489 nan 8.230 nan 0.000 0.433 89 S N -0.351 115.363 115.700 0.024 0.000 2.374 89 S HA -0.281 4.185 4.470 -0.006 0.000 0.227 89 S C 1.988 176.568 174.600 -0.034 0.000 1.037 89 S CA 1.901 60.066 58.200 -0.060 0.000 1.024 89 S CB -0.119 63.034 63.200 -0.078 0.000 0.861 89 S HN 0.468 nan 8.310 nan 0.000 0.456 90 E N -0.271 119.916 120.200 -0.022 0.000 2.072 90 E HA -0.108 4.239 4.350 -0.006 0.000 0.190 90 E C 2.147 178.723 176.600 -0.040 0.000 0.982 90 E CA 1.050 57.420 56.400 -0.050 0.000 0.803 90 E CB -0.205 29.470 29.700 -0.041 0.000 0.755 90 E HN 0.488 nan 8.360 nan 0.000 0.453 91 L N 0.547 121.772 121.223 0.004 0.000 1.994 91 L HA -0.188 4.148 4.340 -0.006 0.000 0.208 91 L C 2.020 178.848 176.870 -0.070 0.000 1.071 91 L CA 2.090 56.907 54.840 -0.039 0.000 0.745 91 L CB -0.495 41.544 42.059 -0.034 0.000 0.892 91 L HN 0.149 nan 8.230 nan 0.000 0.431 92 H N -1.673 117.398 119.070 0.001 0.000 2.357 92 H HA -0.090 4.462 4.556 -0.007 0.000 0.301 92 H C 2.255 177.610 175.328 0.046 0.000 1.082 92 H CA 1.958 58.046 56.048 0.068 0.000 1.342 92 H CB -0.525 29.375 29.762 0.231 0.000 1.389 92 H HN 0.429 nan 8.280 nan 0.000 0.511 93 C N 0.262 119.623 119.300 0.101 0.000 2.543 93 C HA -0.059 4.397 4.460 -0.006 0.000 0.281 93 C C 2.209 177.091 174.990 -0.180 0.000 1.276 93 C CA 0.798 59.769 59.018 -0.080 0.000 1.700 93 C CB -0.270 27.144 27.740 -0.542 0.000 2.093 93 C HN 0.610 nan 8.230 nan 0.000 0.488 94 D N 0.724 120.996 120.400 -0.214 0.000 2.183 94 D HA -0.059 4.577 4.640 -0.006 0.000 0.203 94 D C 1.977 178.034 176.300 -0.405 0.000 0.969 94 D CA 1.139 55.000 54.000 -0.231 0.000 0.842 94 D CB -0.298 40.428 40.800 -0.122 0.000 0.957 94 D HN 0.537 nan 8.370 nan 0.000 0.484 95 K N -0.576 119.622 120.400 -0.338 0.000 2.335 95 K HA 0.272 4.589 4.320 -0.006 0.000 0.195 95 K C 1.786 178.231 176.600 -0.258 0.000 1.058 95 K CA 0.118 56.250 56.287 -0.259 0.000 0.988 95 K CB 0.794 33.229 32.500 -0.109 0.000 0.880 95 K HN 0.023 nan 8.250 nan 0.000 0.513 96 L N -0.273 120.787 121.223 -0.271 0.000 2.575 96 L HA 0.188 4.524 4.340 -0.006 0.000 0.228 96 L C -0.363 176.588 176.870 0.135 0.000 1.075 96 L CA -0.197 54.617 54.840 -0.043 0.000 0.867 96 L CB -0.083 41.901 42.059 -0.125 0.000 1.097 96 L HN 0.288 nan 8.230 nan 0.000 0.485 97 H N -0.281 118.866 119.070 0.127 0.000 2.750 97 H HA -0.102 4.450 4.556 -0.006 0.000 0.327 97 H C -0.264 175.140 175.328 0.128 0.000 1.199 97 H CA -0.038 56.118 56.048 0.179 0.000 1.149 97 H CB -1.937 27.922 29.762 0.161 0.000 1.543 97 H HN 0.062 nan 8.280 nan 0.000 0.427 98 V N 1.395 121.342 119.914 0.055 0.000 2.455 98 V HA -0.006 4.110 4.120 -0.006 0.000 0.273 98 V C 1.069 177.009 176.094 -0.257 0.000 1.045 98 V CA -0.135 62.000 62.300 -0.275 0.000 0.976 98 V CB 1.285 32.845 31.823 -0.439 0.000 0.993 98 V HN 0.419 nan 8.190 nan 0.000 0.475 99 D N 8.049 128.309 120.400 -0.233 0.000 2.487 99 D HA 0.058 4.694 4.640 -0.006 0.000 0.243 99 D C -1.065 174.879 176.300 -0.592 0.000 1.154 99 D CA -0.911 52.868 54.000 -0.369 0.000 0.876 99 D CB 1.176 41.850 40.800 -0.211 0.000 1.161 99 D HN 0.325 nan 8.370 nan 0.000 0.478 100 P HA -0.211 nan 4.420 nan 0.000 0.222 100 P C 0.927 178.029 177.300 -0.330 0.000 1.142 100 P CA 0.735 63.531 63.100 -0.506 0.000 0.788 100 P CB 0.342 31.965 31.700 -0.127 0.000 0.767 101 E N 0.812 120.853 120.200 -0.266 0.000 2.118 101 E HA -0.160 4.186 4.350 -0.006 0.000 0.195 101 E C 1.799 178.329 176.600 -0.117 0.000 0.992 101 E CA 1.161 57.481 56.400 -0.133 0.000 0.804 101 E CB -0.878 28.756 29.700 -0.111 0.000 0.741 101 E HN 0.233 nan 8.360 nan 0.000 0.458 102 N N -0.157 118.431 118.700 -0.187 0.000 2.223 102 N HA -0.148 4.588 4.740 -0.006 0.000 0.185 102 N C 1.628 177.086 175.510 -0.088 0.000 1.016 102 N CA 0.902 53.876 53.050 -0.128 0.000 0.863 102 N CB -0.408 38.006 38.487 -0.121 0.000 0.983 102 N HN 0.209 nan 8.380 nan 0.000 0.429 103 F N 1.693 121.637 119.950 -0.010 0.000 2.161 103 F HA -0.110 4.414 4.527 -0.005 0.000 0.300 103 F C 2.287 178.088 175.800 0.002 0.000 1.089 103 F CA 0.927 58.913 58.000 -0.023 0.000 1.282 103 F CB -0.596 38.366 39.000 -0.063 0.000 1.010 103 F HN -0.040 nan 8.300 nan 0.000 0.485 104 K N 0.223 120.716 120.400 0.155 0.000 2.103 104 K HA -0.039 4.277 4.320 -0.006 0.000 0.204 104 K C 2.090 178.724 176.600 0.056 0.000 1.052 104 K CA 0.765 57.112 56.287 0.100 0.000 0.945 104 K CB -0.443 32.096 32.500 0.064 0.000 0.722 104 K HN 0.192 nan 8.250 nan 0.000 0.443 105 L N 0.302 121.509 121.223 -0.027 0.000 2.012 105 L HA -0.203 4.133 4.340 -0.006 0.000 0.210 105 L C 2.269 179.151 176.870 0.020 0.000 1.073 105 L CA 0.797 55.556 54.840 -0.136 0.000 0.748 105 L CB -0.549 41.224 42.059 -0.477 0.000 0.891 105 L HN 0.176 nan 8.230 nan 0.000 0.431 106 L N 0.441 121.712 121.223 0.081 0.000 2.046 106 L HA -0.084 4.252 4.340 -0.006 0.000 0.208 106 L C 2.364 179.330 176.870 0.160 0.000 1.077 106 L CA 2.121 57.050 54.840 0.149 0.000 0.747 106 L CB -1.114 41.066 42.059 0.202 0.000 0.896 106 L HN 0.150 nan 8.230 nan 0.000 0.432 107 G N -1.034 107.877 108.800 0.184 0.000 2.418 107 G HA2 -0.301 3.655 3.960 -0.006 0.000 0.217 107 G HA3 -0.301 3.655 3.960 -0.006 0.000 0.217 107 G C 1.435 176.423 174.900 0.147 0.000 1.158 107 G CA 0.998 46.222 45.100 0.208 0.000 0.771 107 G HN 0.574 nan 8.290 nan 0.000 0.545 108 N N -0.205 118.572 118.700 0.128 0.000 2.106 108 N HA -0.076 4.660 4.740 -0.006 0.000 0.188 108 N C 2.203 177.779 175.510 0.110 0.000 1.029 108 N CA 0.855 53.976 53.050 0.119 0.000 0.848 108 N CB -0.068 38.488 38.487 0.115 0.000 1.007 108 N HN 0.135 nan 8.380 nan 0.000 0.423 109 V N 2.014 122.003 119.914 0.125 0.000 2.392 109 V HA -0.195 3.921 4.120 -0.006 0.000 0.249 109 V C 2.210 178.328 176.094 0.040 0.000 1.059 109 V CA 1.192 63.557 62.300 0.109 0.000 1.051 109 V CB -0.476 31.437 31.823 0.150 0.000 0.658 109 V HN 0.414 nan 8.190 nan 0.000 0.455 110 L N -0.237 121.000 121.223 0.024 0.000 2.017 110 L HA -0.161 4.175 4.340 -0.006 0.000 0.208 110 L C 2.488 179.305 176.870 -0.088 0.000 1.073 110 L CA 1.867 56.675 54.840 -0.054 0.000 0.745 110 L CB -0.291 41.686 42.059 -0.136 0.000 0.894 110 L HN 0.219 nan 8.230 nan 0.000 0.432 111 V N -0.440 119.457 119.914 -0.029 0.000 2.332 111 V HA -0.287 3.829 4.120 -0.006 0.000 0.248 111 V C 2.551 178.572 176.094 -0.122 0.000 1.055 111 V CA 1.656 63.928 62.300 -0.046 0.000 1.038 111 V CB -0.332 31.562 31.823 0.118 0.000 0.651 111 V HN 0.290 nan 8.190 nan 0.000 0.450 112 V N -0.733 119.158 119.914 -0.037 0.000 2.427 112 V HA -0.181 3.935 4.120 -0.006 0.000 0.248 112 V C 2.379 178.423 176.094 -0.083 0.000 1.051 112 V CA 1.547 63.830 62.300 -0.029 0.000 1.048 112 V CB -0.213 31.620 31.823 0.018 0.000 0.666 112 V HN 0.392 nan 8.190 nan 0.000 0.456 113 V N 0.081 119.941 119.914 -0.090 0.000 2.255 113 V HA -0.289 3.827 4.120 -0.006 0.000 0.247 113 V C 2.336 178.352 176.094 -0.129 0.000 1.051 113 V CA 2.258 64.502 62.300 -0.093 0.000 1.018 113 V CB -0.523 31.255 31.823 -0.074 0.000 0.641 113 V HN 0.447 nan 8.190 nan 0.000 0.445 114 L N -0.104 120.980 121.223 -0.233 0.000 2.042 114 L HA -0.186 4.150 4.340 -0.006 0.000 0.210 114 L C 2.763 179.441 176.870 -0.320 0.000 1.076 114 L CA 1.614 56.291 54.840 -0.272 0.000 0.749 114 L CB -0.969 40.688 42.059 -0.671 0.000 0.893 114 L HN 0.377 nan 8.230 nan 0.000 0.432 115 A N 0.118 122.593 122.820 -0.575 0.000 1.873 115 A HA -0.282 4.034 4.320 -0.006 0.000 0.218 115 A C 2.458 180.040 177.584 -0.004 0.000 1.193 115 A CA 2.013 53.949 52.037 -0.169 0.000 0.629 115 A CB -0.704 18.302 19.000 0.009 0.000 0.826 115 A HN 0.323 nan 8.150 nan 0.000 0.447 116 R N -0.483 119.990 120.500 -0.044 0.000 2.096 116 R HA -0.174 4.162 4.340 -0.006 0.000 0.240 116 R C 1.805 178.060 176.300 -0.075 0.000 1.139 116 R CA 1.877 57.952 56.100 -0.042 0.000 0.952 116 R CB -0.326 29.941 30.300 -0.055 0.000 0.854 116 R HN 0.608 nan 8.270 nan 0.000 0.436 117 N N -0.965 117.670 118.700 -0.108 0.000 2.409 117 N HA -0.085 4.651 4.740 -0.006 0.000 0.179 117 N C 0.647 175.791 175.510 -0.611 0.000 1.032 117 N CA 0.974 53.827 53.050 -0.328 0.000 0.898 117 N CB 0.225 38.505 38.487 -0.344 0.000 0.971 117 N HN 0.190 nan 8.380 nan 0.000 0.441 118 F N -0.254 119.693 119.950 -0.005 0.000 2.746 118 F HA 0.286 4.809 4.527 -0.007 0.000 0.320 118 F C 1.749 177.623 175.800 0.123 0.000 1.097 118 F CA 0.035 58.086 58.000 0.086 0.000 1.195 118 F CB 0.260 39.406 39.000 0.243 0.000 1.056 118 F HN -0.088 nan 8.300 nan 0.000 0.562 119 G N 1.399 110.319 108.800 0.200 0.000 2.652 119 G HA2 -0.388 3.568 3.960 -0.006 0.000 0.318 119 G HA3 -0.388 3.568 3.960 -0.006 0.000 0.318 119 G C 1.422 176.448 174.900 0.211 0.000 1.295 119 G CA 0.658 45.849 45.100 0.153 0.000 0.999 119 G HN 0.170 nan 8.290 nan 0.000 0.548 120 K N 0.943 121.436 120.400 0.154 0.000 2.283 120 K HA -0.045 4.271 4.320 -0.006 0.000 0.202 120 K C 2.361 179.062 176.600 0.169 0.000 1.048 120 K CA 1.404 57.773 56.287 0.135 0.000 0.948 120 K CB -0.267 32.286 32.500 0.089 0.000 0.742 120 K HN 0.698 nan 8.250 nan 0.000 0.458 121 E N -0.099 120.244 120.200 0.239 0.000 2.171 121 E HA -0.169 4.177 4.350 -0.006 0.000 0.197 121 E C -0.108 176.695 176.600 0.339 0.000 0.997 121 E CA 0.535 57.115 56.400 0.300 0.000 0.810 121 E CB -0.013 29.935 29.700 0.413 0.000 0.738 121 E HN 0.061 nan 8.360 nan 0.000 0.467 122 F N 2.416 122.467 119.950 0.169 0.000 2.515 122 F HA 0.105 4.628 4.527 -0.007 0.000 0.353 122 F C -0.005 175.766 175.800 -0.050 0.000 1.213 122 F CA -0.423 57.550 58.000 -0.045 0.000 1.194 122 F CB -0.148 38.831 39.000 -0.034 0.000 1.488 122 F HN -0.200 nan 8.300 nan 0.000 0.619 123 T N 3.311 117.695 114.554 -0.283 0.000 2.828 123 T HA 0.258 4.604 4.350 -0.006 0.000 0.290 123 T C -1.746 172.776 174.700 -0.296 0.000 1.019 123 T CA -1.604 60.383 62.100 -0.188 0.000 1.031 123 T CB 1.142 69.938 68.868 -0.119 0.000 1.001 123 T HN 0.250 nan 8.240 nan 0.000 0.531 124 P HA -0.055 nan 4.420 nan 0.000 0.218 124 P C 1.540 178.731 177.300 -0.181 0.000 1.148 124 P CA 0.408 63.416 63.100 -0.153 0.000 0.822 124 P CB -0.139 31.518 31.700 -0.072 0.000 0.784 125 V N -0.908 118.913 119.914 -0.156 0.000 2.488 125 V HA -0.147 3.969 4.120 -0.006 0.000 0.246 125 V C 2.266 178.260 176.094 -0.167 0.000 1.046 125 V CA 1.203 63.428 62.300 -0.125 0.000 1.053 125 V CB -1.035 30.742 31.823 -0.078 0.000 0.679 125 V HN 0.057 nan 8.190 nan 0.000 0.458 126 L N 0.121 121.185 121.223 -0.266 0.000 2.109 126 L HA -0.101 4.235 4.340 -0.006 0.000 0.207 126 L C 2.470 179.064 176.870 -0.460 0.000 1.086 126 L CA 1.812 56.460 54.840 -0.319 0.000 0.760 126 L CB -0.986 40.818 42.059 -0.426 0.000 0.910 126 L HN 0.357 nan 8.230 nan 0.000 0.437 127 Q N -0.524 118.756 119.800 -0.867 0.000 2.112 127 Q HA -0.264 4.073 4.340 -0.006 0.000 0.206 127 Q C 2.026 177.959 176.000 -0.112 0.000 0.987 127 Q CA 2.145 57.536 55.803 -0.686 0.000 0.858 127 Q CB -0.076 28.319 28.738 -0.572 0.000 0.905 127 Q HN 0.597 nan 8.270 nan 0.000 0.420 128 A N 1.417 124.167 122.820 -0.116 0.000 1.865 128 A HA -0.232 4.084 4.320 -0.006 0.000 0.217 128 A C 1.720 179.304 177.584 -0.001 0.000 1.191 128 A CA 1.937 53.955 52.037 -0.033 0.000 0.623 128 A CB -0.764 18.207 19.000 -0.048 0.000 0.826 128 A HN 0.491 nan 8.150 nan 0.000 0.444 129 D N -1.013 119.373 120.400 -0.023 0.000 2.149 129 D HA -0.130 4.506 4.640 -0.006 0.000 0.198 129 D C 1.599 177.862 176.300 -0.061 0.000 0.990 129 D CA 1.062 55.029 54.000 -0.056 0.000 0.839 129 D CB -0.465 40.282 40.800 -0.088 0.000 0.948 129 D HN 0.468 nan 8.370 nan 0.000 0.460 130 F N 1.464 121.402 119.950 -0.020 0.000 2.171 130 F HA -0.138 4.385 4.527 -0.007 0.000 0.300 130 F C 2.568 178.417 175.800 0.081 0.000 1.090 130 F CA 0.915 58.950 58.000 0.059 0.000 1.293 130 F CB -0.059 39.026 39.000 0.142 0.000 1.013 130 F HN -0.120 nan 8.300 nan 0.000 0.486 131 Q N 0.500 120.433 119.800 0.221 0.000 2.061 131 Q HA -0.240 4.096 4.340 -0.006 0.000 0.204 131 Q C 2.167 178.224 176.000 0.096 0.000 0.984 131 Q CA 1.598 57.494 55.803 0.155 0.000 0.846 131 Q CB -0.548 28.254 28.738 0.106 0.000 0.902 131 Q HN 0.420 nan 8.270 nan 0.000 0.421 132 K N 0.011 120.436 120.400 0.040 0.000 2.063 132 K HA -0.130 4.186 4.320 -0.006 0.000 0.208 132 K C 2.241 178.838 176.600 -0.005 0.000 1.048 132 K CA 1.371 57.660 56.287 0.004 0.000 0.928 132 K CB -0.196 32.287 32.500 -0.029 0.000 0.713 132 K HN -0.016 nan 8.250 nan 0.000 0.442 133 V N 1.162 121.056 119.914 -0.032 0.000 2.220 133 V HA -0.260 3.856 4.120 -0.006 0.000 0.246 133 V C 2.313 178.460 176.094 0.088 0.000 1.049 133 V CA 2.140 64.416 62.300 -0.039 0.000 1.003 133 V CB -0.710 31.001 31.823 -0.187 0.000 0.634 133 V HN 0.310 nan 8.190 nan 0.000 0.444 134 V N -0.873 119.181 119.914 0.233 0.000 2.720 134 V HA -0.068 4.048 4.120 -0.006 0.000 0.256 134 V C 2.279 178.446 176.094 0.122 0.000 1.082 134 V CA 1.837 64.314 62.300 0.296 0.000 1.101 134 V CB -1.150 30.895 31.823 0.370 0.000 0.693 134 V HN 0.402 nan 8.190 nan 0.000 0.479 135 A N 1.203 124.072 122.820 0.081 0.000 1.930 135 A HA 0.236 4.552 4.320 -0.006 0.000 0.215 135 A C 2.368 179.953 177.584 0.002 0.000 1.176 135 A CA 1.302 53.369 52.037 0.049 0.000 0.632 135 A CB -1.296 17.735 19.000 0.051 0.000 0.819 135 A HN 0.657 nan 8.150 nan 0.000 0.445 136 G N -0.203 108.584 108.800 -0.021 0.000 2.476 136 G HA2 -0.185 3.771 3.960 -0.006 0.000 0.218 136 G HA3 -0.185 3.771 3.960 -0.006 0.000 0.218 136 G C 1.505 176.318 174.900 -0.144 0.000 1.164 136 G CA 1.469 46.536 45.100 -0.054 0.000 0.768 136 G HN 0.306 nan 8.290 nan 0.000 0.560 137 V N 1.298 121.063 119.914 -0.248 0.000 2.323 137 V HA -0.022 4.095 4.120 -0.006 0.000 0.244 137 V C 3.302 179.073 176.094 -0.539 0.000 1.041 137 V CA 1.844 63.781 62.300 -0.606 0.000 1.025 137 V CB -0.705 30.622 31.823 -0.827 0.000 0.656 137 V HN 0.472 nan 8.190 nan 0.000 0.451 138 A N 0.516 123.189 122.820 -0.245 0.000 1.972 138 A HA -0.223 4.093 4.320 -0.006 0.000 0.219 138 A C 2.005 179.553 177.584 -0.060 0.000 1.169 138 A CA 2.015 53.981 52.037 -0.119 0.000 0.635 138 A CB -0.611 18.439 19.000 0.083 0.000 0.810 138 A HN 0.610 nan 8.150 nan 0.000 0.446 139 N N 0.500 119.200 118.700 -0.000 0.000 2.171 139 N HA -0.040 4.696 4.740 -0.006 0.000 0.184 139 N C 1.850 177.433 175.510 0.121 0.000 1.021 139 N CA 1.526 54.672 53.050 0.161 0.000 0.854 139 N CB -0.620 37.982 38.487 0.191 0.000 0.994 139 N HN 0.453 nan 8.380 nan 0.000 0.426 140 A N 0.726 123.512 122.820 -0.057 0.000 1.930 140 A HA -0.013 4.303 4.320 -0.006 0.000 0.217 140 A C 2.290 179.780 177.584 -0.156 0.000 1.175 140 A CA 0.888 52.886 52.037 -0.063 0.000 0.627 140 A CB -0.656 18.279 19.000 -0.108 0.000 0.815 140 A HN 0.173 nan 8.150 nan 0.000 0.443 141 L N -0.715 120.251 121.223 -0.428 0.000 2.141 141 L HA -0.078 4.258 4.340 -0.006 0.000 0.209 141 L C 2.780 179.410 176.870 -0.401 0.000 1.094 141 L CA 1.247 55.719 54.840 -0.613 0.000 0.763 141 L CB -0.257 41.004 42.059 -1.330 0.000 0.908 141 L HN 0.373 nan 8.230 nan 0.000 0.437 142 A N -2.006 120.690 122.820 -0.206 0.000 2.209 142 A HA -0.183 4.133 4.320 -0.006 0.000 0.212 142 A C 1.833 179.247 177.584 -0.283 0.000 1.158 142 A CA 0.660 52.717 52.037 0.034 0.000 0.742 142 A CB -0.835 18.151 19.000 -0.024 0.000 0.790 142 A HN 0.434 nan 8.150 nan 0.000 0.472 143 H N 0.404 119.311 119.070 -0.271 0.000 2.460 143 H HA -0.073 4.480 4.556 -0.005 0.000 0.297 143 H C 1.329 176.559 175.328 -0.164 0.000 1.103 143 H CA 1.580 57.535 56.048 -0.155 0.000 1.292 143 H CB 0.208 29.933 29.762 -0.063 0.000 1.376 143 H HN 0.265 nan 8.280 nan 0.000 0.531 144 R N -0.027 120.353 120.500 -0.199 0.000 2.423 144 R HA 0.012 4.348 4.340 -0.006 0.000 0.248 144 R C 0.119 176.118 176.300 -0.502 0.000 1.019 144 R CA 0.247 56.161 56.100 -0.308 0.000 1.119 144 R CB -0.239 29.851 30.300 -0.349 0.000 1.176 144 R HN 0.516 nan 8.270 nan 0.000 0.526 145 Y N -1.534 118.705 120.300 -0.102 0.000 2.723 145 Y HA 0.199 4.746 4.550 -0.005 0.000 0.272 145 Y C 1.195 177.075 175.900 -0.033 0.000 1.142 145 Y CA -0.581 57.474 58.100 -0.076 0.000 1.217 145 Y CB -0.279 38.127 38.460 -0.090 0.000 1.391 145 Y HN 0.020 nan 8.280 nan 0.000 0.479 146 H N 0.000 119.108 119.070 0.063 0.000 2.539 146 H HA 0.000 4.552 4.556 -0.007 0.000 0.296 146 H CA 0.000 56.004 56.048 -0.074 0.000 1.023 146 H CB 0.000 29.618 29.762 -0.240 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496