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 3dou_1_A DATA FIRST_RESID 17 DATA SEQUENCE QLRSRAAFKL EFLLDRYRVV RKGDAVIEIG SSPGGWTQVL NSLARKIISI DATA SEQUENCE DLQEXEEIAG VRFIRCDIFK ETIFDDIDRA LREEGIEKVD DVVSDAXAKV DATA SEQUENCE SGIPSRDHAV SYQIGQRVXE IAVRYLRNGG NVLLKQFQGD XTNDFIAIWR DATA SEQUENCE KNFSSYKISK PXXXXXXSSE IYIXFFGFKA E 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 17 Q HA 0.000 nan 4.340 nan 0.000 0.214 17 Q C 0.000 176.007 176.000 0.012 0.000 1.003 17 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 17 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 18 L N 1.164 122.377 121.223 -0.015 0.000 2.261 18 L HA -0.177 4.168 4.340 0.009 0.000 0.216 18 L C 1.787 178.583 176.870 -0.123 0.000 1.114 18 L CA 2.069 56.869 54.840 -0.067 0.000 0.777 18 L CB -0.086 41.932 42.059 -0.069 0.000 0.910 18 L HN 0.175 nan 8.230 nan 0.000 0.440 19 R N -1.276 119.216 120.500 -0.015 0.000 2.397 19 R HA 0.147 4.493 4.340 0.009 0.000 0.241 19 R C 0.852 177.312 176.300 0.267 0.000 0.914 19 R CA 0.033 56.199 56.100 0.111 0.000 1.071 19 R CB -0.557 29.834 30.300 0.151 0.000 1.116 19 R HN 0.153 nan 8.270 nan 0.000 0.524 20 S N 0.134 115.934 115.700 0.166 0.000 2.589 20 S HA 0.077 4.552 4.470 0.009 0.000 0.265 20 S C 1.112 175.895 174.600 0.304 0.000 1.342 20 S CA -0.572 57.743 58.200 0.191 0.000 1.005 20 S CB 1.513 64.787 63.200 0.123 0.000 0.909 20 S HN 0.448 nan 8.310 nan 0.000 0.555 21 R N 0.975 121.613 120.500 0.230 0.000 2.081 21 R HA -0.109 4.237 4.340 0.009 0.000 0.235 21 R C 2.379 178.839 176.300 0.267 0.000 1.131 21 R CA 1.565 57.802 56.100 0.227 0.000 0.960 21 R CB -1.109 29.266 30.300 0.124 0.000 0.856 21 R HN 0.852 nan 8.270 nan 0.000 0.436 22 A N 0.727 123.691 122.820 0.241 0.000 1.902 22 A HA -0.110 4.215 4.320 0.009 0.000 0.217 22 A C 2.389 180.256 177.584 0.470 0.000 1.181 22 A CA 1.689 53.927 52.037 0.336 0.000 0.623 22 A CB -0.898 18.208 19.000 0.176 0.000 0.818 22 A HN 0.549 nan 8.150 nan 0.000 0.443 23 A N -1.134 121.873 122.820 0.312 0.000 1.908 23 A HA -0.088 4.237 4.320 0.009 0.000 0.218 23 A C 1.971 179.548 177.584 -0.011 0.000 1.181 23 A CA 1.681 53.795 52.037 0.129 0.000 0.627 23 A CB -0.812 18.180 19.000 -0.013 0.000 0.818 23 A HN 0.475 nan 8.150 nan 0.000 0.445 24 F N 0.188 120.179 119.950 0.068 0.000 2.171 24 F HA -0.125 4.407 4.527 0.008 0.000 0.300 24 F C 2.347 178.165 175.800 0.029 0.000 1.090 24 F CA 1.840 59.861 58.000 0.035 0.000 1.293 24 F CB -0.131 38.883 39.000 0.024 0.000 1.013 24 F HN 0.148 nan 8.300 nan 0.000 0.486 25 K N -0.291 120.238 120.400 0.216 0.000 2.026 25 K HA -0.203 4.122 4.320 0.009 0.000 0.208 25 K C 1.987 178.564 176.600 -0.037 0.000 1.048 25 K CA 1.438 57.784 56.287 0.099 0.000 0.929 25 K CB -0.644 31.945 32.500 0.148 0.000 0.713 25 K HN 0.164 nan 8.250 nan 0.000 0.439 26 L N 2.018 123.112 121.223 -0.215 0.000 2.093 26 L HA -0.147 4.198 4.340 0.009 0.000 0.208 26 L C 1.840 178.530 176.870 -0.300 0.000 1.085 26 L CA 1.739 56.225 54.840 -0.590 0.000 0.755 26 L CB -0.269 41.069 42.059 -1.201 0.000 0.904 26 L HN 0.143 nan 8.230 nan 0.000 0.435 27 E N -1.165 118.935 120.200 -0.166 0.000 2.085 27 E HA -0.291 4.064 4.350 0.009 0.000 0.194 27 E C 2.055 178.653 176.600 -0.003 0.000 0.994 27 E CA 1.636 57.976 56.400 -0.101 0.000 0.801 27 E CB -0.372 29.261 29.700 -0.110 0.000 0.743 27 E HN 0.563 nan 8.360 nan 0.000 0.453 28 F N 1.385 121.288 119.950 -0.079 0.000 2.102 28 F HA -0.195 4.337 4.527 0.008 0.000 0.298 28 F C 1.901 177.655 175.800 -0.076 0.000 1.105 28 F CA 1.333 59.303 58.000 -0.051 0.000 1.239 28 F CB -0.096 38.903 39.000 -0.002 0.000 0.991 28 F HN -0.093 nan 8.300 nan 0.000 0.474 29 L N -0.108 121.138 121.223 0.038 0.000 2.093 29 L HA -0.217 4.128 4.340 0.009 0.000 0.208 29 L C 2.445 179.294 176.870 -0.035 0.000 1.085 29 L CA 1.068 55.924 54.840 0.028 0.000 0.755 29 L CB -0.773 41.272 42.059 -0.023 0.000 0.904 29 L HN 0.234 nan 8.230 nan 0.000 0.435 30 L N -0.657 120.496 121.223 -0.116 0.000 2.056 30 L HA -0.202 4.143 4.340 0.009 0.000 0.207 30 L C 2.218 179.008 176.870 -0.133 0.000 1.078 30 L CA 0.962 55.741 54.840 -0.103 0.000 0.749 30 L CB -0.637 41.347 42.059 -0.126 0.000 0.901 30 L HN 0.252 nan 8.230 nan 0.000 0.433 31 D N 0.064 120.352 120.400 -0.186 0.000 2.117 31 D HA -0.142 4.503 4.640 0.009 0.000 0.197 31 D C 2.411 178.511 176.300 -0.332 0.000 0.987 31 D CA 1.196 55.064 54.000 -0.219 0.000 0.829 31 D CB -0.013 40.662 40.800 -0.208 0.000 0.961 31 D HN 0.234 nan 8.370 nan 0.000 0.460 32 R N -1.049 119.123 120.500 -0.546 0.000 2.100 32 R HA -0.026 4.319 4.340 0.009 0.000 0.220 32 R C 1.214 177.004 176.300 -0.849 0.000 1.091 32 R CA 0.795 56.364 56.100 -0.884 0.000 0.986 32 R CB 0.140 29.512 30.300 -1.547 0.000 0.888 32 R HN 0.305 nan 8.270 nan 0.000 0.444 33 Y N -1.238 118.990 120.300 -0.121 0.000 2.471 33 Y HA 0.334 4.890 4.550 0.010 0.000 0.249 33 Y C 0.099 176.023 175.900 0.040 0.000 1.116 33 Y CA -0.677 57.406 58.100 -0.028 0.000 1.240 33 Y CB 0.498 39.028 38.460 0.117 0.000 1.251 33 Y HN -0.185 nan 8.280 nan 0.000 0.527 34 R N 0.013 120.572 120.500 0.098 0.000 3.416 34 R HA -0.188 4.157 4.340 0.009 0.000 0.263 34 R C 1.146 177.552 176.300 0.175 0.000 1.053 34 R CA 0.589 56.736 56.100 0.078 0.000 0.705 34 R CB -1.768 28.554 30.300 0.037 0.000 1.124 34 R HN 0.334 nan 8.270 nan 0.000 0.444 35 V N -0.418 119.615 119.914 0.198 0.000 2.667 35 V HA -0.048 4.077 4.120 0.009 0.000 0.252 35 V C 0.750 176.889 176.094 0.076 0.000 1.065 35 V CA 1.634 64.047 62.300 0.189 0.000 1.083 35 V CB 0.498 32.361 31.823 0.066 0.000 0.692 35 V HN 0.199 nan 8.190 nan 0.000 0.468 36 V N 1.416 121.346 119.914 0.027 0.000 2.513 36 V HA 0.526 4.651 4.120 0.009 0.000 0.299 36 V C -0.159 175.945 176.094 0.017 0.000 1.035 36 V CA -0.764 61.543 62.300 0.013 0.000 0.889 36 V CB 1.678 33.483 31.823 -0.030 0.000 0.988 36 V HN 0.385 nan 8.190 nan 0.000 0.440 37 R N 2.078 122.595 120.500 0.028 0.000 2.589 37 R HA 0.522 4.867 4.340 0.009 0.000 0.293 37 R C -0.541 175.766 176.300 0.012 0.000 0.963 37 R CA -1.099 55.016 56.100 0.025 0.000 0.905 37 R CB 1.365 31.691 30.300 0.044 0.000 1.144 37 R HN 0.545 nan 8.270 nan 0.000 0.459 38 K N 1.002 121.404 120.400 0.004 0.000 2.473 38 K HA -0.021 4.304 4.320 0.009 0.000 0.277 38 K C 0.833 177.438 176.600 0.008 0.000 1.052 38 K CA 1.713 58.001 56.287 0.001 0.000 1.114 38 K CB -0.122 32.376 32.500 -0.003 0.000 0.869 38 K HN 0.773 nan 8.250 nan 0.000 0.481 39 G N 2.852 111.657 108.800 0.007 0.000 2.175 39 G HA2 -0.233 3.732 3.960 0.009 0.000 0.244 39 G HA3 -0.233 3.732 3.960 0.009 0.000 0.244 39 G C -0.321 174.589 174.900 0.017 0.000 0.982 39 G CA 0.068 45.175 45.100 0.011 0.000 0.641 39 G HN 0.687 nan 8.290 nan 0.000 0.527 40 D N 1.020 121.431 120.400 0.019 0.000 2.382 40 D HA 0.571 5.217 4.640 0.009 0.000 0.240 40 D C 0.703 177.015 176.300 0.021 0.000 1.146 40 D CA 1.025 55.040 54.000 0.026 0.000 0.897 40 D CB 1.203 42.020 40.800 0.029 0.000 1.197 40 D HN 0.751 nan 8.370 nan 0.000 0.432 41 A N 1.455 124.289 122.820 0.024 0.000 2.292 41 A HA 0.576 4.901 4.320 0.009 0.000 0.319 41 A C -0.656 176.940 177.584 0.019 0.000 1.206 41 A CA -0.548 51.499 52.037 0.018 0.000 0.835 41 A CB 0.818 19.827 19.000 0.015 0.000 1.164 41 A HN 0.303 nan 8.150 nan 0.000 0.505 42 V N 3.845 123.768 119.914 0.015 0.000 2.588 42 V HA 0.354 4.479 4.120 0.009 0.000 0.304 42 V C -0.360 175.740 176.094 0.009 0.000 1.042 42 V CA -0.273 62.039 62.300 0.020 0.000 0.877 42 V CB 1.732 33.573 31.823 0.031 0.000 0.996 42 V HN 0.789 nan 8.190 nan 0.000 0.425 43 I N 3.789 124.359 120.570 0.001 0.000 2.325 43 I HA 0.361 4.536 4.170 0.009 0.000 0.291 43 I C 0.298 176.429 176.117 0.022 0.000 1.019 43 I CA 0.051 61.339 61.300 -0.019 0.000 1.302 43 I CB 1.025 38.990 38.000 -0.059 0.000 1.401 43 I HN 0.697 nan 8.210 nan 0.000 0.485 44 E N 8.082 128.306 120.200 0.039 0.000 2.129 44 E HA 0.458 4.813 4.350 0.009 0.000 0.268 44 E C -1.139 175.486 176.600 0.042 0.000 0.900 44 E CA -0.641 55.810 56.400 0.085 0.000 0.755 44 E CB 1.195 30.973 29.700 0.130 0.000 1.117 44 E HN 0.519 nan 8.360 nan 0.000 0.410 45 I N 3.526 124.108 120.570 0.019 0.000 2.336 45 I HA 0.359 4.534 4.170 0.009 0.000 0.292 45 I C 0.717 176.796 176.117 -0.063 0.000 0.991 45 I CA -0.147 61.129 61.300 -0.039 0.000 1.227 45 I CB 1.712 39.668 38.000 -0.073 0.000 1.366 45 I HN 0.883 nan 8.210 nan 0.000 0.466 46 G N 3.915 112.680 108.800 -0.059 0.000 2.370 46 G HA2 -0.241 3.724 3.960 0.009 0.000 0.268 46 G HA3 -0.241 3.724 3.960 0.009 0.000 0.268 46 G C 0.607 175.450 174.900 -0.095 0.000 1.122 46 G CA 0.304 45.354 45.100 -0.083 0.000 0.963 46 G HN 0.779 nan 8.290 nan 0.000 0.500 47 S N -1.537 114.160 115.700 -0.004 0.000 2.501 47 S HA 0.417 4.892 4.470 0.009 0.000 0.220 47 S C 1.313 175.888 174.600 -0.043 0.000 0.997 47 S CA 0.996 59.197 58.200 0.001 0.000 0.919 47 S CB 0.479 63.734 63.200 0.092 0.000 0.778 47 S HN 1.390 nan 8.310 nan 0.000 0.523 48 S N 3.051 118.728 115.700 -0.038 0.000 2.548 48 S HA 0.369 4.844 4.470 0.009 0.000 0.277 48 S C -1.125 173.433 174.600 -0.069 0.000 1.315 48 S CA -1.230 56.925 58.200 -0.074 0.000 1.050 48 S CB 0.902 64.076 63.200 -0.043 0.000 0.918 48 S HN 0.333 nan 8.310 nan 0.000 0.497 49 P HA 0.264 nan 4.420 nan 0.000 0.245 49 P C 0.630 177.879 177.300 -0.084 0.000 1.206 49 P CA 0.680 63.733 63.100 -0.079 0.000 0.781 49 P CB 0.052 31.721 31.700 -0.050 0.000 0.994 50 G N -1.132 107.637 108.800 -0.051 0.000 2.200 50 G HA2 -0.111 3.854 3.960 0.009 0.000 0.145 50 G HA3 -0.111 3.854 3.960 0.009 0.000 0.145 50 G C 1.009 175.929 174.900 0.034 0.000 1.021 50 G CA -0.068 45.016 45.100 -0.026 0.000 0.720 50 G HN 0.435 nan 8.290 nan 0.000 0.494 51 G N 0.386 109.225 108.800 0.065 0.000 2.433 51 G HA2 -0.097 3.868 3.960 0.009 0.000 0.216 51 G HA3 -0.097 3.868 3.960 0.009 0.000 0.216 51 G C 1.467 176.505 174.900 0.230 0.000 1.186 51 G CA 1.692 46.867 45.100 0.126 0.000 0.779 51 G HN 0.346 nan 8.290 nan 0.000 0.543 52 W N 1.557 122.845 121.300 -0.020 0.000 2.358 52 W HA -0.002 4.662 4.660 0.008 0.000 0.303 52 W C 2.993 179.497 176.519 -0.026 0.000 1.208 52 W CA 1.640 58.971 57.345 -0.022 0.000 1.274 52 W CB -1.176 28.282 29.460 -0.004 0.000 1.138 52 W HN 0.157 nan 8.180 nan 0.000 0.515 53 T N -0.029 114.653 114.554 0.213 0.000 2.746 53 T HA -0.255 4.100 4.350 0.009 0.000 0.267 53 T C 1.689 176.421 174.700 0.053 0.000 1.039 53 T CA 1.775 63.940 62.100 0.108 0.000 1.142 53 T CB -0.423 68.480 68.868 0.059 0.000 0.866 53 T HN 0.272 nan 8.240 nan 0.000 0.444 54 Q N 0.152 119.975 119.800 0.039 0.000 2.119 54 Q HA -0.037 4.308 4.340 0.009 0.000 0.201 54 Q C 2.589 178.580 176.000 -0.015 0.000 0.972 54 Q CA 0.943 56.748 55.803 0.004 0.000 0.847 54 Q CB -0.305 28.430 28.738 -0.005 0.000 0.903 54 Q HN 0.356 nan 8.270 nan 0.000 0.433 55 V N 1.069 120.971 119.914 -0.020 0.000 2.307 55 V HA -0.246 3.879 4.120 0.009 0.000 0.245 55 V C 2.148 178.205 176.094 -0.062 0.000 1.045 55 V CA 1.491 63.749 62.300 -0.070 0.000 1.024 55 V CB -0.429 31.319 31.823 -0.126 0.000 0.651 55 V HN 0.340 nan 8.190 nan 0.000 0.449 56 L N 0.195 121.396 121.223 -0.036 0.000 2.131 56 L HA -0.179 4.166 4.340 0.009 0.000 0.210 56 L C 2.334 179.196 176.870 -0.014 0.000 1.092 56 L CA 1.685 56.509 54.840 -0.027 0.000 0.759 56 L CB -0.753 41.311 42.059 0.009 0.000 0.903 56 L HN 0.457 nan 8.230 nan 0.000 0.435 57 N N -0.318 118.378 118.700 -0.006 0.000 2.453 57 N HA -0.129 4.616 4.740 0.009 0.000 0.183 57 N C 1.418 176.919 175.510 -0.014 0.000 1.041 57 N CA 0.858 53.905 53.050 -0.005 0.000 0.900 57 N CB 0.232 38.717 38.487 -0.002 0.000 0.961 57 N HN 0.274 nan 8.380 nan 0.000 0.443 58 S N 0.121 115.806 115.700 -0.024 0.000 2.562 58 S HA 0.028 4.503 4.470 0.009 0.000 0.221 58 S C 1.296 175.880 174.600 -0.026 0.000 0.975 58 S CA 0.141 58.324 58.200 -0.028 0.000 0.918 58 S CB 0.447 63.623 63.200 -0.041 0.000 0.772 58 S HN 0.298 nan 8.310 nan 0.000 0.531 59 L N -0.036 121.173 121.223 -0.024 0.000 2.688 59 L HA 0.574 4.919 4.340 0.009 0.000 0.216 59 L C 0.547 177.410 176.870 -0.011 0.000 1.036 59 L CA 0.396 55.223 54.840 -0.022 0.000 0.906 59 L CB -0.509 41.529 42.059 -0.034 0.000 1.501 59 L HN 0.105 nan 8.230 nan 0.000 0.489 60 A N 0.376 123.191 122.820 -0.008 0.000 2.386 60 A HA 0.339 4.664 4.320 0.009 0.000 0.248 60 A C 1.249 178.835 177.584 0.004 0.000 1.082 60 A CA 0.275 52.313 52.037 0.001 0.000 0.789 60 A CB 0.212 19.216 19.000 0.006 0.000 1.025 60 A HN 0.498 nan 8.150 nan 0.000 0.490 61 R N -0.256 120.249 120.500 0.007 0.000 2.153 61 R HA 0.139 4.484 4.340 0.009 0.000 0.218 61 R C 0.011 176.316 176.300 0.008 0.000 1.072 61 R CA 1.166 57.271 56.100 0.007 0.000 0.990 61 R CB -0.035 30.271 30.300 0.009 0.000 0.889 61 R HN 0.346 nan 8.270 nan 0.000 0.452 62 K N 0.754 121.160 120.400 0.009 0.000 2.557 62 K HA 0.410 4.735 4.320 0.009 0.000 0.257 62 K C -1.971 174.636 176.600 0.012 0.000 0.933 62 K CA -0.555 55.737 56.287 0.009 0.000 0.820 62 K CB 1.586 34.089 32.500 0.006 0.000 1.330 62 K HN 0.150 nan 8.250 nan 0.000 0.432 63 I N 5.002 125.582 120.570 0.017 0.000 2.465 63 I HA 0.490 4.665 4.170 0.009 0.000 0.291 63 I C -0.385 175.745 176.117 0.023 0.000 1.014 63 I CA -0.875 60.440 61.300 0.025 0.000 1.093 63 I CB 1.793 39.818 38.000 0.040 0.000 1.267 63 I HN 0.457 nan 8.210 nan 0.000 0.431 64 I N 4.902 125.477 120.570 0.008 0.000 2.328 64 I HA 0.280 4.455 4.170 0.009 0.000 0.287 64 I C -0.182 175.945 176.117 0.016 0.000 1.012 64 I CA -0.008 61.288 61.300 -0.006 0.000 1.195 64 I CB 1.311 39.273 38.000 -0.064 0.000 1.350 64 I HN 0.498 nan 8.210 nan 0.000 0.464 65 S N 7.036 122.784 115.700 0.079 0.000 2.475 65 S HA 0.680 5.155 4.470 0.009 0.000 0.298 65 S C -0.307 174.371 174.600 0.130 0.000 1.119 65 S CA -0.467 57.823 58.200 0.149 0.000 1.085 65 S CB 1.379 64.731 63.200 0.254 0.000 1.028 65 S HN 0.347 nan 8.310 nan 0.000 0.489 66 I N 2.510 123.121 120.570 0.070 0.000 2.533 66 I HA 0.523 4.698 4.170 0.009 0.000 0.290 66 I C -0.655 175.487 176.117 0.041 0.000 1.056 66 I CA -0.383 60.879 61.300 -0.063 0.000 1.057 66 I CB 1.920 39.844 38.000 -0.127 0.000 1.240 66 I HN 0.494 nan 8.210 nan 0.000 0.423 67 D N 4.206 124.631 120.400 0.041 0.000 2.623 67 D HA 0.320 4.966 4.640 0.009 0.000 0.241 67 D C 0.334 176.663 176.300 0.047 0.000 1.241 67 D CA -0.507 53.555 54.000 0.102 0.000 0.788 67 D CB 2.468 43.422 40.800 0.256 0.000 1.413 67 D HN 0.355 nan 8.370 nan 0.000 0.429 68 L N 0.475 121.716 121.223 0.031 0.000 2.141 68 L HA -0.084 4.261 4.340 0.009 0.000 0.209 68 L C 0.968 177.877 176.870 0.066 0.000 1.094 68 L CA 1.003 55.858 54.840 0.025 0.000 0.763 68 L CB -0.119 41.951 42.059 0.019 0.000 0.908 68 L HN 0.197 nan 8.230 nan 0.000 0.437 69 Q N -0.103 119.761 119.800 0.106 0.000 2.257 69 Q HA 0.261 4.606 4.340 0.009 0.000 0.262 69 Q C -0.168 175.946 176.000 0.190 0.000 0.997 69 Q CA -0.578 55.288 55.803 0.104 0.000 0.873 69 Q CB 1.697 30.463 28.738 0.048 0.000 1.312 69 Q HN 0.007 nan 8.270 nan 0.000 0.450 73 E N 3.619 123.758 120.200 -0.103 0.000 2.413 73 E HA 0.169 4.524 4.350 0.009 0.000 0.263 73 E C -0.423 176.146 176.600 -0.052 0.000 1.015 73 E CA 0.367 56.727 56.400 -0.066 0.000 0.916 73 E CB 0.847 30.534 29.700 -0.021 0.000 0.947 73 E HN 0.380 nan 8.360 nan 0.000 0.440 74 I N 1.256 121.804 120.570 -0.036 0.000 2.498 74 I HA 0.302 4.477 4.170 0.009 0.000 0.290 74 I C -0.087 176.027 176.117 -0.005 0.000 1.032 74 I CA -1.202 60.085 61.300 -0.023 0.000 1.073 74 I CB 2.002 39.988 38.000 -0.025 0.000 1.251 74 I HN 0.673 nan 8.210 nan 0.000 0.426 75 A N 4.181 126.999 122.820 -0.004 0.000 2.548 75 A HA 0.431 4.757 4.320 0.009 0.000 0.247 75 A C 1.292 178.880 177.584 0.006 0.000 1.067 75 A CA 0.921 52.959 52.037 0.002 0.000 0.757 75 A CB -0.480 18.520 19.000 -0.001 0.000 0.996 75 A HN 1.362 nan 8.150 nan 0.000 0.504 76 G N 1.197 110.004 108.800 0.011 0.000 2.179 76 G HA2 -0.190 3.775 3.960 0.009 0.000 0.260 76 G HA3 -0.190 3.775 3.960 0.009 0.000 0.260 76 G C 0.257 175.168 174.900 0.020 0.000 0.977 76 G CA 0.221 45.329 45.100 0.013 0.000 0.641 76 G HN 1.424 nan 8.290 nan 0.000 0.533 77 V N 1.251 121.181 119.914 0.027 0.000 2.465 77 V HA 0.504 4.629 4.120 0.009 0.000 0.279 77 V C 0.947 177.080 176.094 0.066 0.000 1.045 77 V CA -0.456 61.869 62.300 0.043 0.000 0.938 77 V CB 1.567 33.416 31.823 0.043 0.000 0.986 77 V HN 0.419 nan 8.190 nan 0.000 0.467 78 R N 4.307 124.845 120.500 0.063 0.000 2.204 78 R HA 0.340 4.686 4.340 0.009 0.000 0.341 78 R C -1.155 175.213 176.300 0.113 0.000 1.035 78 R CA -0.454 55.683 56.100 0.063 0.000 0.887 78 R CB 0.380 30.689 30.300 0.014 0.000 1.114 78 R HN 0.571 nan 8.270 nan 0.000 0.473 79 F N 6.189 126.124 119.950 -0.025 0.000 2.404 79 F HA 0.486 5.020 4.527 0.011 0.000 0.339 79 F C -0.825 174.954 175.800 -0.035 0.000 1.105 79 F CA -1.088 56.895 58.000 -0.029 0.000 1.087 79 F CB 0.815 39.801 39.000 -0.022 0.000 1.143 79 F HN 0.361 nan 8.300 nan 0.000 0.491 80 I N 6.670 126.740 120.570 -0.834 0.000 2.447 80 I HA 0.378 4.553 4.170 0.009 0.000 0.287 80 I C -0.285 175.212 176.117 -1.034 0.000 1.023 80 I CA -0.823 60.047 61.300 -0.716 0.000 1.083 80 I CB 1.716 39.493 38.000 -0.371 0.000 1.245 80 I HN 0.464 nan 8.210 nan 0.000 0.434 81 R N 4.413 124.416 120.500 -0.829 0.000 2.267 81 R HA 0.541 4.887 4.340 0.009 0.000 0.319 81 R C -1.067 175.071 176.300 -0.270 0.000 1.067 81 R CA 0.027 55.839 56.100 -0.480 0.000 0.936 81 R CB 1.072 31.244 30.300 -0.214 0.000 1.006 81 R HN 0.701 nan 8.270 nan 0.000 0.452 82 C N 2.824 122.001 119.300 -0.206 0.000 3.247 82 C HA 0.170 4.635 4.460 0.009 0.000 0.375 82 C C -1.456 173.460 174.990 -0.124 0.000 1.102 82 C CA -0.919 58.003 59.018 -0.160 0.000 1.227 82 C CB 1.892 29.514 27.740 -0.198 0.000 1.586 82 C HN 0.820 nan 8.230 nan 0.000 0.544 83 D N 3.310 123.655 120.400 -0.092 0.000 2.313 83 D HA 0.273 4.918 4.640 0.009 0.000 0.239 83 D C 1.373 177.591 176.300 -0.137 0.000 1.142 83 D CA -0.424 53.535 54.000 -0.067 0.000 0.847 83 D CB 0.871 41.678 40.800 0.011 0.000 1.082 83 D HN 0.628 nan 8.370 nan 0.000 0.480 84 I N 0.508 120.925 120.570 -0.255 0.000 2.567 84 I HA -0.143 4.032 4.170 0.009 0.000 0.257 84 I C 0.940 176.821 176.117 -0.393 0.000 1.184 84 I CA 0.866 61.932 61.300 -0.391 0.000 1.451 84 I CB -0.368 37.335 38.000 -0.494 0.000 1.089 84 I HN 0.092 nan 8.210 nan 0.000 0.441 85 F N 1.492 121.385 119.950 -0.095 0.000 2.710 85 F HA 0.198 4.724 4.527 -0.003 0.000 0.298 85 F C 1.703 177.471 175.800 -0.054 0.000 1.137 85 F CA 0.455 58.417 58.000 -0.062 0.000 1.444 85 F CB -0.365 38.612 39.000 -0.038 0.000 1.111 85 F HN -0.056 nan 8.300 nan 0.000 0.580 86 K N 0.469 120.911 120.400 0.071 0.000 2.646 86 K HA 0.183 4.508 4.320 0.009 0.000 0.270 86 K C 1.201 177.801 176.600 0.000 0.000 1.026 86 K CA -0.203 56.109 56.287 0.041 0.000 1.043 86 K CB -0.032 32.481 32.500 0.021 0.000 1.383 86 K HN 0.081 nan 8.250 nan 0.000 0.513 87 E N 0.384 120.590 120.200 0.011 0.000 2.385 87 E HA -0.050 4.305 4.350 0.009 0.000 0.194 87 E C 1.125 177.737 176.600 0.020 0.000 1.013 87 E CA 0.754 57.175 56.400 0.035 0.000 0.866 87 E CB 0.129 29.856 29.700 0.045 0.000 0.832 87 E HN 0.654 nan 8.360 nan 0.000 0.500 88 T N -1.002 113.534 114.554 -0.030 0.000 3.081 88 T HA 0.028 4.383 4.350 0.009 0.000 0.250 88 T C 1.820 176.468 174.700 -0.086 0.000 1.100 88 T CA -0.223 61.857 62.100 -0.033 0.000 1.038 88 T CB -0.008 68.834 68.868 -0.044 0.000 0.962 88 T HN -0.012 nan 8.240 nan 0.000 0.516 89 I N 1.335 121.778 120.570 -0.212 0.000 2.194 89 I HA -0.056 4.120 4.170 0.009 0.000 0.246 89 I C 1.508 177.446 176.117 -0.298 0.000 1.093 89 I CA 0.970 62.057 61.300 -0.355 0.000 1.355 89 I CB -0.630 37.029 38.000 -0.568 0.000 1.046 89 I HN 0.225 nan 8.210 nan 0.000 0.413 90 F N 0.574 120.558 119.950 0.056 0.000 2.206 90 F HA -0.090 4.448 4.527 0.018 0.000 0.298 90 F C 2.335 178.196 175.800 0.101 0.000 1.090 90 F CA 1.153 59.235 58.000 0.136 0.000 1.323 90 F CB -1.108 37.963 39.000 0.120 0.000 1.028 90 F HN 0.081 nan 8.300 nan 0.000 0.492 91 D N 0.303 120.826 120.400 0.204 0.000 2.144 91 D HA -0.151 4.494 4.640 0.009 0.000 0.199 91 D C 1.739 178.065 176.300 0.044 0.000 0.984 91 D CA 1.341 55.409 54.000 0.113 0.000 0.834 91 D CB -0.399 40.445 40.800 0.073 0.000 0.955 91 D HN 0.221 nan 8.370 nan 0.000 0.465 92 D N 0.219 120.614 120.400 -0.008 0.000 2.097 92 D HA -0.050 4.596 4.640 0.009 0.000 0.197 92 D C 2.333 178.580 176.300 -0.088 0.000 0.984 92 D CA 0.419 54.380 54.000 -0.065 0.000 0.826 92 D CB -0.167 40.565 40.800 -0.114 0.000 0.973 92 D HN 0.264 nan 8.370 nan 0.000 0.460 93 I N 1.059 121.563 120.570 -0.109 0.000 2.286 93 I HA -0.212 3.964 4.170 0.009 0.000 0.245 93 I C 1.836 177.844 176.117 -0.182 0.000 1.104 93 I CA 0.835 61.993 61.300 -0.237 0.000 1.397 93 I CB -0.115 37.599 38.000 -0.478 0.000 1.072 93 I HN -0.155 nan 8.210 nan 0.000 0.417 94 D N 0.750 121.149 120.400 -0.001 0.000 2.133 94 D HA -0.247 4.398 4.640 0.009 0.000 0.192 94 D C 2.192 178.504 176.300 0.019 0.000 1.001 94 D CA 1.326 55.375 54.000 0.082 0.000 0.844 94 D CB -0.333 40.555 40.800 0.147 0.000 0.944 94 D HN 0.214 nan 8.370 nan 0.000 0.447 95 R N 0.354 120.855 120.500 0.002 0.000 2.081 95 R HA -0.096 4.250 4.340 0.009 0.000 0.235 95 R C 2.127 178.411 176.300 -0.026 0.000 1.131 95 R CA 1.459 57.554 56.100 -0.008 0.000 0.960 95 R CB -0.172 30.120 30.300 -0.013 0.000 0.856 95 R HN 0.146 nan 8.270 nan 0.000 0.436 96 A N 1.048 123.835 122.820 -0.055 0.000 1.877 96 A HA -0.132 4.194 4.320 0.009 0.000 0.216 96 A C 2.202 179.754 177.584 -0.053 0.000 1.186 96 A CA 1.190 53.191 52.037 -0.061 0.000 0.620 96 A CB -0.560 18.384 19.000 -0.093 0.000 0.822 96 A HN 0.329 nan 8.150 nan 0.000 0.443 97 L N -1.174 120.008 121.223 -0.068 0.000 2.046 97 L HA -0.195 4.150 4.340 0.009 0.000 0.208 97 L C 2.805 179.670 176.870 -0.008 0.000 1.077 97 L CA 1.827 56.641 54.840 -0.043 0.000 0.747 97 L CB -0.498 41.533 42.059 -0.046 0.000 0.896 97 L HN 0.471 nan 8.230 nan 0.000 0.432 98 R N 0.567 121.068 120.500 0.001 0.000 2.083 98 R HA -0.202 4.144 4.340 0.009 0.000 0.237 98 R C 2.113 178.415 176.300 0.005 0.000 1.137 98 R CA 1.781 57.888 56.100 0.011 0.000 0.951 98 R CB -0.101 30.209 30.300 0.016 0.000 0.851 98 R HN 0.397 nan 8.270 nan 0.000 0.434 99 E N -0.294 119.904 120.200 -0.003 0.000 2.204 99 E HA -0.146 4.210 4.350 0.009 0.000 0.194 99 E C 1.444 178.043 176.600 -0.002 0.000 0.989 99 E CA 0.739 57.137 56.400 -0.003 0.000 0.824 99 E CB 0.156 29.852 29.700 -0.007 0.000 0.756 99 E HN 0.360 nan 8.360 nan 0.000 0.477 100 E N -0.434 119.764 120.200 -0.004 0.000 2.478 100 E HA 0.019 4.374 4.350 0.009 0.000 0.194 100 E C 1.062 177.665 176.600 0.004 0.000 1.045 100 E CA 0.547 56.946 56.400 -0.002 0.000 0.868 100 E CB 0.662 30.358 29.700 -0.007 0.000 0.885 100 E HN 0.339 nan 8.360 nan 0.000 0.505 101 G N 1.975 110.779 108.800 0.007 0.000 2.176 101 G HA2 -0.284 3.681 3.960 0.009 0.000 0.252 101 G HA3 -0.284 3.681 3.960 0.009 0.000 0.252 101 G C 0.181 175.091 174.900 0.016 0.000 1.024 101 G CA 0.282 45.389 45.100 0.012 0.000 0.755 101 G HN 0.248 nan 8.290 nan 0.000 0.507 102 I N -0.477 120.103 120.570 0.016 0.000 2.404 102 I HA 0.399 4.574 4.170 0.009 0.000 0.293 102 I C 1.186 177.326 176.117 0.038 0.000 0.992 102 I CA -0.795 60.519 61.300 0.023 0.000 1.149 102 I CB 1.741 39.749 38.000 0.014 0.000 1.315 102 I HN 0.153 nan 8.210 nan 0.000 0.446 103 E N 4.808 125.037 120.200 0.049 0.000 2.075 103 E HA 0.108 4.464 4.350 0.009 0.000 0.190 103 E C -0.195 176.462 176.600 0.096 0.000 0.969 103 E CA 1.345 57.785 56.400 0.067 0.000 0.815 103 E CB 0.542 30.275 29.700 0.055 0.000 0.776 103 E HN 0.249 nan 8.360 nan 0.000 0.457 104 K N 0.539 120.990 120.400 0.085 0.000 2.468 104 K HA 0.299 4.624 4.320 0.009 0.000 0.252 104 K C -0.711 175.936 176.600 0.078 0.000 0.932 104 K CA -0.812 55.536 56.287 0.102 0.000 0.794 104 K CB 1.969 34.528 32.500 0.098 0.000 1.241 104 K HN 0.085 nan 8.250 nan 0.000 0.428 105 V N -1.290 118.670 119.914 0.077 0.000 3.036 105 V HA 0.304 4.429 4.120 0.009 0.000 0.308 105 V C 0.763 176.891 176.094 0.057 0.000 1.070 105 V CA -0.121 62.209 62.300 0.049 0.000 1.056 105 V CB 0.948 32.787 31.823 0.026 0.000 1.084 105 V HN 0.672 nan 8.190 nan 0.000 0.471 106 D N 0.213 120.645 120.400 0.053 0.000 2.216 106 D HA 0.092 4.737 4.640 0.009 0.000 0.208 106 D C -0.164 176.179 176.300 0.071 0.000 0.960 106 D CA 1.111 55.152 54.000 0.068 0.000 0.861 106 D CB 0.399 41.236 40.800 0.061 0.000 0.985 106 D HN 0.773 nan 8.370 nan 0.000 0.493 107 D N 0.253 120.683 120.400 0.050 0.000 2.661 107 D HA 0.311 4.956 4.640 0.009 0.000 0.228 107 D C -0.797 175.523 176.300 0.032 0.000 1.183 107 D CA -0.511 53.516 54.000 0.044 0.000 0.844 107 D CB 3.325 44.146 40.800 0.034 0.000 1.555 107 D HN -0.275 nan 8.370 nan 0.000 0.453 108 V N 1.121 121.052 119.914 0.029 0.000 2.444 108 V HA 0.457 4.583 4.120 0.009 0.000 0.294 108 V C 0.046 176.170 176.094 0.051 0.000 1.022 108 V CA -0.770 61.548 62.300 0.029 0.000 0.850 108 V CB 1.688 33.518 31.823 0.012 0.000 0.992 108 V HN 0.484 nan 8.190 nan 0.000 0.426 109 V N 2.017 121.987 119.914 0.094 0.000 2.769 109 V HA 0.963 5.088 4.120 0.009 0.000 0.312 109 V C -0.409 175.814 176.094 0.215 0.000 1.061 109 V CA -0.451 61.962 62.300 0.188 0.000 0.931 109 V CB 2.057 34.031 31.823 0.251 0.000 1.010 109 V HN 0.816 nan 8.190 nan 0.000 0.433 110 S N 1.345 117.196 115.700 0.252 0.000 2.619 110 S HA 0.529 5.004 4.470 0.009 0.000 0.280 110 S C -0.636 173.965 174.600 0.003 0.000 1.150 110 S CA -0.284 57.970 58.200 0.090 0.000 0.978 110 S CB 1.851 65.064 63.200 0.022 0.000 1.041 110 S HN 1.031 nan 8.310 nan 0.000 0.485 111 D N 3.164 123.361 120.400 -0.338 0.000 2.501 111 D HA 0.476 5.121 4.640 0.009 0.000 0.224 111 D C 0.784 176.924 176.300 -0.266 0.000 1.202 111 D CA -0.018 53.672 54.000 -0.517 0.000 0.829 111 D CB 0.626 40.636 40.800 -1.317 0.000 1.023 111 D HN 0.699 nan 8.370 nan 0.000 0.499 115 K N 0.583 120.955 120.400 -0.047 0.000 2.448 115 K HA 0.350 4.675 4.320 0.009 0.000 0.278 115 K C 0.082 176.620 176.600 -0.103 0.000 1.009 115 K CA 0.315 56.566 56.287 -0.059 0.000 0.995 115 K CB 0.489 32.962 32.500 -0.044 0.000 0.917 115 K HN 0.879 nan 8.250 nan 0.000 0.481 116 V N 0.095 119.942 119.914 -0.112 0.000 2.509 116 V HA 0.156 4.281 4.120 0.009 0.000 0.284 116 V C 1.001 177.024 176.094 -0.119 0.000 1.047 116 V CA -0.194 62.002 62.300 -0.173 0.000 0.952 116 V CB 1.627 33.339 31.823 -0.186 0.000 0.988 116 V HN 0.870 nan 8.190 nan 0.000 0.469 117 S N 2.048 117.668 115.700 -0.134 0.000 2.503 117 S HA 0.342 4.817 4.470 0.009 0.000 0.215 117 S C 1.639 176.200 174.600 -0.065 0.000 1.003 117 S CA 0.655 58.804 58.200 -0.085 0.000 0.910 117 S CB 0.152 63.304 63.200 -0.081 0.000 0.790 117 S HN 2.586 nan 8.310 nan 0.000 0.514 118 G N 1.222 109.976 108.800 -0.075 0.000 2.159 118 G HA2 -0.173 3.793 3.960 0.009 0.000 0.256 118 G HA3 -0.173 3.793 3.960 0.009 0.000 0.256 118 G C -0.116 174.769 174.900 -0.025 0.000 0.977 118 G CA 0.249 45.328 45.100 -0.036 0.000 0.652 118 G HN 0.505 nan 8.290 nan 0.000 0.531 119 I N 0.497 121.042 120.570 -0.042 0.000 2.382 119 I HA 0.281 4.456 4.170 0.009 0.000 0.285 119 I C -1.062 175.046 176.117 -0.016 0.000 1.007 119 I CA -2.722 58.565 61.300 -0.022 0.000 1.142 119 I CB 1.305 39.290 38.000 -0.025 0.000 1.289 119 I HN -0.223 nan 8.210 nan 0.000 0.453 120 P HA -0.186 nan 4.420 nan 0.000 0.216 120 P C 1.745 179.080 177.300 0.058 0.000 1.154 120 P CA 1.709 64.838 63.100 0.048 0.000 0.865 120 P CB 0.307 32.033 31.700 0.044 0.000 0.789 121 S N -0.644 115.079 115.700 0.038 0.000 2.368 121 S HA -0.149 4.327 4.470 0.009 0.000 0.225 121 S C 1.997 176.636 174.600 0.064 0.000 1.030 121 S CA 0.934 59.170 58.200 0.061 0.000 0.999 121 S CB -0.968 62.250 63.200 0.030 0.000 0.844 121 S HN 0.083 nan 8.310 nan 0.000 0.459 122 R N 1.263 121.767 120.500 0.008 0.000 2.075 122 R HA -0.005 4.340 4.340 0.009 0.000 0.232 122 R C 1.870 178.133 176.300 -0.062 0.000 1.126 122 R CA 1.550 57.634 56.100 -0.026 0.000 0.963 122 R CB -0.432 29.839 30.300 -0.048 0.000 0.858 122 R HN 0.445 nan 8.270 nan 0.000 0.435 123 D N -0.513 119.823 120.400 -0.106 0.000 2.178 123 D HA -0.146 4.500 4.640 0.009 0.000 0.202 123 D C 1.710 177.940 176.300 -0.116 0.000 0.974 123 D CA 1.171 55.010 54.000 -0.269 0.000 0.841 123 D CB -0.289 40.181 40.800 -0.550 0.000 0.953 123 D HN 0.305 nan 8.370 nan 0.000 0.478 124 H N 1.147 120.201 119.070 -0.026 0.000 2.319 124 H HA -0.037 4.526 4.556 0.011 0.000 0.299 124 H C 1.871 177.234 175.328 0.059 0.000 1.092 124 H CA 2.238 58.322 56.048 0.061 0.000 1.302 124 H CB -0.232 29.555 29.762 0.041 0.000 1.373 124 H HN 0.038 nan 8.280 nan 0.000 0.497 125 A N 0.392 123.151 122.820 -0.101 0.000 1.877 125 A HA -0.136 4.189 4.320 0.009 0.000 0.216 125 A C 2.728 180.276 177.584 -0.059 0.000 1.186 125 A CA 2.543 54.503 52.037 -0.128 0.000 0.620 125 A CB -1.182 17.797 19.000 -0.036 0.000 0.822 125 A HN 0.486 nan 8.150 nan 0.000 0.443 126 V N -1.134 118.743 119.914 -0.061 0.000 2.453 126 V HA -0.162 3.963 4.120 0.009 0.000 0.247 126 V C 2.531 178.622 176.094 -0.005 0.000 1.048 126 V CA 2.289 64.565 62.300 -0.039 0.000 1.049 126 V CB -1.465 30.319 31.823 -0.066 0.000 0.672 126 V HN 0.701 nan 8.190 nan 0.000 0.457 127 S N 0.190 115.879 115.700 -0.019 0.000 2.382 127 S HA -0.280 4.196 4.470 0.009 0.000 0.228 127 S C 2.071 176.654 174.600 -0.028 0.000 1.027 127 S CA 1.565 59.783 58.200 0.031 0.000 0.991 127 S CB -1.116 62.190 63.200 0.176 0.000 0.823 127 S HN 0.750 nan 8.310 nan 0.000 0.469 128 Y N 2.304 122.461 120.300 -0.238 0.000 2.181 128 Y HA -0.127 4.429 4.550 0.011 0.000 0.288 128 Y C 2.537 178.406 175.900 -0.052 0.000 1.146 128 Y CA 2.044 59.987 58.100 -0.262 0.000 1.164 128 Y CB -0.720 37.504 38.460 -0.393 0.000 0.982 128 Y HN 0.331 nan 8.280 nan 0.000 0.515 129 Q N 0.114 119.896 119.800 -0.029 0.000 2.096 129 Q HA -0.188 4.157 4.340 0.009 0.000 0.204 129 Q C 2.337 178.448 176.000 0.186 0.000 0.982 129 Q CA 2.306 58.121 55.803 0.019 0.000 0.850 129 Q CB -0.254 28.509 28.738 0.041 0.000 0.901 129 Q HN 0.575 nan 8.270 nan 0.000 0.422 130 I N 0.199 120.890 120.570 0.200 0.000 2.179 130 I HA -0.224 3.951 4.170 0.009 0.000 0.242 130 I C 2.336 178.426 176.117 -0.045 0.000 1.088 130 I CA 1.199 62.569 61.300 0.117 0.000 1.357 130 I CB -0.655 37.381 38.000 0.060 0.000 1.051 130 I HN 0.311 nan 8.210 nan 0.000 0.409 131 G N -0.052 108.688 108.800 -0.100 0.000 2.418 131 G HA2 -0.237 3.728 3.960 0.009 0.000 0.217 131 G HA3 -0.237 3.728 3.960 0.009 0.000 0.217 131 G C 1.563 176.484 174.900 0.035 0.000 1.158 131 G CA 0.351 45.391 45.100 -0.101 0.000 0.771 131 G HN 0.284 nan 8.290 nan 0.000 0.545 132 Q N 0.016 119.815 119.800 -0.003 0.000 2.061 132 Q HA -0.130 4.215 4.340 0.009 0.000 0.204 132 Q C 2.644 178.670 176.000 0.044 0.000 0.984 132 Q CA 1.533 57.395 55.803 0.098 0.000 0.846 132 Q CB -0.312 28.425 28.738 -0.002 0.000 0.902 132 Q HN 0.405 nan 8.270 nan 0.000 0.421 133 R N 0.569 121.081 120.500 0.020 0.000 2.090 133 R HA -0.005 4.340 4.340 0.009 0.000 0.228 133 R C 0.960 177.197 176.300 -0.105 0.000 1.110 133 R CA 0.362 56.443 56.100 -0.031 0.000 0.973 133 R CB -0.453 29.742 30.300 -0.174 0.000 0.869 133 R HN -0.012 nan 8.270 nan 0.000 0.440 137 I N 2.042 122.673 120.570 0.102 0.000 2.252 137 I HA -0.145 4.030 4.170 0.009 0.000 0.245 137 I C 2.623 178.806 176.117 0.111 0.000 1.102 137 I CA 1.512 62.943 61.300 0.219 0.000 1.385 137 I CB -0.237 37.850 38.000 0.146 0.000 1.064 137 I HN 0.245 nan 8.210 nan 0.000 0.414 138 A N 0.796 123.594 122.820 -0.038 0.000 1.883 138 A HA -0.198 4.127 4.320 0.009 0.000 0.217 138 A C 2.403 179.811 177.584 -0.293 0.000 1.186 138 A CA 2.280 54.243 52.037 -0.123 0.000 0.624 138 A CB -1.180 17.733 19.000 -0.145 0.000 0.822 138 A HN 0.377 nan 8.150 nan 0.000 0.444 139 V N -1.981 117.776 119.914 -0.261 0.000 2.759 139 V HA -0.114 4.011 4.120 0.009 0.000 0.256 139 V C 2.256 178.226 176.094 -0.206 0.000 1.080 139 V CA 2.217 64.350 62.300 -0.279 0.000 1.101 139 V CB -0.960 30.922 31.823 0.097 0.000 0.698 139 V HN 0.530 nan 8.190 nan 0.000 0.477 140 R N -1.118 119.231 120.500 -0.251 0.000 2.115 140 R HA -0.024 4.321 4.340 0.009 0.000 0.226 140 R C 1.768 177.746 176.300 -0.537 0.000 1.100 140 R CA 1.862 57.686 56.100 -0.459 0.000 0.980 140 R CB -0.126 29.742 30.300 -0.720 0.000 0.875 140 R HN 0.636 nan 8.270 nan 0.000 0.445 141 Y N -1.470 118.780 120.300 -0.083 0.000 2.426 141 Y HA 0.256 4.815 4.550 0.015 0.000 0.249 141 Y C -0.274 175.571 175.900 -0.091 0.000 1.103 141 Y CA -0.783 57.284 58.100 -0.056 0.000 1.256 141 Y CB 0.465 38.910 38.460 -0.024 0.000 1.208 141 Y HN -0.047 nan 8.280 nan 0.000 0.519 142 L N 2.666 123.818 121.223 -0.118 0.000 2.416 142 L HA 0.230 4.575 4.340 0.009 0.000 0.272 142 L C 0.750 177.629 176.870 0.015 0.000 1.161 142 L CA -0.384 54.353 54.840 -0.171 0.000 0.845 142 L CB 0.426 42.129 42.059 -0.594 0.000 1.119 142 L HN 0.265 nan 8.230 nan 0.000 0.464 143 R N 2.364 122.928 120.500 0.108 0.000 2.679 143 R HA 0.223 4.568 4.340 0.009 0.000 0.269 143 R C -0.208 176.269 176.300 0.296 0.000 1.076 143 R CA -0.640 55.564 56.100 0.173 0.000 1.160 143 R CB 0.072 30.445 30.300 0.122 0.000 1.054 143 R HN 0.515 nan 8.270 nan 0.000 0.507 144 N N 0.333 119.175 118.700 0.237 0.000 2.412 144 N HA 0.155 4.900 4.740 0.009 0.000 0.258 144 N C 0.788 176.393 175.510 0.158 0.000 1.236 144 N CA 1.798 54.949 53.050 0.168 0.000 0.882 144 N CB 0.968 39.477 38.487 0.037 0.000 1.066 144 N HN 0.876 nan 8.380 nan 0.000 0.465 145 G N 0.414 109.323 108.800 0.180 0.000 2.175 145 G HA2 -0.191 3.775 3.960 0.009 0.000 0.244 145 G HA3 -0.191 3.775 3.960 0.009 0.000 0.244 145 G C 0.542 175.591 174.900 0.249 0.000 0.982 145 G CA -0.044 45.171 45.100 0.192 0.000 0.641 145 G HN 0.875 nan 8.290 nan 0.000 0.527 146 G N -0.422 108.550 108.800 0.287 0.000 2.572 146 G HA2 0.505 4.471 3.960 0.009 0.000 0.261 146 G HA3 0.505 4.471 3.960 0.009 0.000 0.261 146 G C -0.227 174.875 174.900 0.336 0.000 1.197 146 G CA -0.106 45.145 45.100 0.250 0.000 0.870 146 G HN 0.330 nan 8.290 nan 0.000 0.548 147 N N -1.558 117.272 118.700 0.216 0.000 2.362 147 N HA 0.609 5.354 4.740 0.009 0.000 0.299 147 N C -0.893 174.639 175.510 0.037 0.000 1.170 147 N CA -0.481 52.641 53.050 0.120 0.000 0.825 147 N CB 2.276 40.756 38.487 -0.011 0.000 1.299 147 N HN 0.223 nan 8.380 nan 0.000 0.502 148 V N 1.314 121.165 119.914 -0.105 0.000 2.604 148 V HA 0.512 4.637 4.120 0.009 0.000 0.305 148 V C -0.821 175.178 176.094 -0.159 0.000 1.043 148 V CA -0.832 61.422 62.300 -0.077 0.000 0.888 148 V CB 1.963 33.780 31.823 -0.011 0.000 0.995 148 V HN 0.489 nan 8.190 nan 0.000 0.429 149 L N 5.780 126.975 121.223 -0.047 0.000 2.381 149 L HA 0.865 5.210 4.340 0.009 0.000 0.274 149 L C -1.379 175.580 176.870 0.147 0.000 0.988 149 L CA -0.395 54.444 54.840 -0.001 0.000 0.824 149 L CB 1.567 43.630 42.059 0.007 0.000 1.263 149 L HN 0.634 nan 8.230 nan 0.000 0.410 150 L N 4.217 125.538 121.223 0.164 0.000 2.438 150 L HA 0.554 4.899 4.340 0.009 0.000 0.270 150 L C -0.800 176.143 176.870 0.122 0.000 0.972 150 L CA -0.446 54.488 54.840 0.157 0.000 0.831 150 L CB 1.696 43.822 42.059 0.111 0.000 1.273 150 L HN 0.746 nan 8.230 nan 0.000 0.405 151 K N 3.745 124.173 120.400 0.047 0.000 2.298 151 K HA 0.397 4.722 4.320 0.009 0.000 0.280 151 K C -0.902 175.541 176.600 -0.262 0.000 1.032 151 K CA -0.082 55.988 56.287 -0.362 0.000 0.958 151 K CB 0.632 32.925 32.500 -0.345 0.000 0.978 151 K HN 0.806 nan 8.250 nan 0.000 0.472 152 Q N 3.534 123.123 119.800 -0.351 0.000 2.379 152 Q HA 0.299 4.644 4.340 0.009 0.000 0.278 152 Q C -1.618 174.253 176.000 -0.215 0.000 1.068 152 Q CA -0.745 54.953 55.803 -0.175 0.000 0.816 152 Q CB 1.122 29.766 28.738 -0.156 0.000 1.387 152 Q HN 0.537 nan 8.270 nan 0.000 0.413 153 F N 2.110 122.030 119.950 -0.050 0.000 2.411 153 F HA 0.242 4.773 4.527 0.007 0.000 0.355 153 F C 0.603 176.471 175.800 0.113 0.000 1.117 153 F CA -0.259 57.746 58.000 0.008 0.000 1.139 153 F CB 1.392 40.405 39.000 0.022 0.000 1.120 153 F HN 0.504 nan 8.300 nan 0.000 0.493 154 Q N 2.367 122.238 119.800 0.120 0.000 2.364 154 Q HA 0.518 4.863 4.340 0.009 0.000 0.267 154 Q C 0.135 176.038 176.000 -0.162 0.000 0.999 154 Q CA 0.342 56.158 55.803 0.023 0.000 0.886 154 Q CB 0.909 29.633 28.738 -0.022 0.000 1.243 154 Q HN 0.924 nan 8.270 nan 0.000 0.415 155 G N 2.504 110.954 108.800 -0.583 0.000 2.500 155 G HA2 0.124 4.089 3.960 0.009 0.000 0.299 155 G HA3 0.124 4.089 3.960 0.009 0.000 0.299 155 G C -1.332 173.120 174.900 -0.746 0.000 1.242 155 G CA -0.764 43.760 45.100 -0.959 0.000 0.859 155 G HN 0.634 nan 8.290 nan 0.000 0.481 159 N N 1.940 120.731 118.700 0.153 0.000 2.188 159 N HA -0.027 4.718 4.740 0.009 0.000 0.184 159 N C 1.231 176.830 175.510 0.148 0.000 1.018 159 N CA 1.517 54.644 53.050 0.128 0.000 0.858 159 N CB -0.290 38.246 38.487 0.081 0.000 0.989 159 N HN 0.404 nan 8.380 nan 0.000 0.426 160 D N -0.329 120.170 120.400 0.164 0.000 2.144 160 D HA -0.078 4.567 4.640 0.009 0.000 0.200 160 D C 1.605 178.044 176.300 0.231 0.000 0.978 160 D CA 0.470 54.563 54.000 0.154 0.000 0.833 160 D CB -0.189 40.685 40.800 0.125 0.000 0.961 160 D HN 0.178 nan 8.370 nan 0.000 0.470 161 F N 0.888 120.980 119.950 0.237 0.000 2.095 161 F HA -0.156 4.374 4.527 0.006 0.000 0.298 161 F C 1.927 177.957 175.800 0.383 0.000 1.104 161 F CA 1.375 59.613 58.000 0.397 0.000 1.232 161 F CB -0.176 39.134 39.000 0.517 0.000 0.987 161 F HN -0.070 nan 8.300 nan 0.000 0.475 162 I N 0.238 121.066 120.570 0.430 0.000 2.226 162 I HA -0.295 3.880 4.170 0.009 0.000 0.245 162 I C 2.703 178.857 176.117 0.062 0.000 1.100 162 I CA 1.165 62.609 61.300 0.240 0.000 1.374 162 I CB -0.942 37.042 38.000 -0.025 0.000 1.057 162 I HN 0.267 nan 8.210 nan 0.000 0.413 163 A N 0.923 123.762 122.820 0.033 0.000 1.933 163 A HA -0.172 4.153 4.320 0.009 0.000 0.218 163 A C 2.275 179.835 177.584 -0.041 0.000 1.175 163 A CA 1.564 53.604 52.037 0.004 0.000 0.628 163 A CB -0.725 18.288 19.000 0.020 0.000 0.814 163 A HN 0.381 nan 8.150 nan 0.000 0.444 164 I N -2.784 117.714 120.570 -0.120 0.000 2.193 164 I HA -0.234 3.941 4.170 0.009 0.000 0.240 164 I C 2.389 178.276 176.117 -0.383 0.000 1.084 164 I CA 1.175 62.289 61.300 -0.310 0.000 1.365 164 I CB -0.328 37.383 38.000 -0.481 0.000 1.064 164 I HN 0.519 nan 8.210 nan 0.000 0.410 165 W N 1.516 122.643 121.300 -0.289 0.000 2.467 165 W HA -0.079 4.577 4.660 -0.007 0.000 0.275 165 W C 2.617 178.950 176.519 -0.310 0.000 1.239 165 W CA 0.460 57.535 57.345 -0.450 0.000 1.266 165 W CB -0.132 28.760 29.460 -0.946 0.000 1.112 165 W HN 0.106 nan 8.180 nan 0.000 0.576 166 R N 1.133 121.681 120.500 0.080 0.000 2.285 166 R HA -0.036 4.309 4.340 0.009 0.000 0.213 166 R C 1.376 177.840 176.300 0.273 0.000 1.068 166 R CA 1.089 57.374 56.100 0.309 0.000 1.004 166 R CB -0.568 29.951 30.300 0.365 0.000 0.873 166 R HN 0.132 nan 8.270 nan 0.000 0.467 167 K N 0.754 121.226 120.400 0.121 0.000 2.280 167 K HA -0.020 4.306 4.320 0.009 0.000 0.202 167 K C 0.806 177.420 176.600 0.024 0.000 1.047 167 K CA 1.146 57.465 56.287 0.053 0.000 0.942 167 K CB -0.018 32.463 32.500 -0.033 0.000 0.739 167 K HN 0.376 nan 8.250 nan 0.000 0.457 168 N N -0.129 118.604 118.700 0.055 0.000 2.270 168 N HA 0.078 4.823 4.740 0.009 0.000 0.198 168 N C -0.585 174.663 175.510 -0.437 0.000 1.117 168 N CA 0.485 53.419 53.050 -0.194 0.000 0.845 168 N CB 0.444 38.856 38.487 -0.125 0.000 0.980 168 N HN -0.016 nan 8.380 nan 0.000 0.486 169 F N -1.052 118.957 119.950 0.100 0.000 2.613 169 F HA 0.210 4.740 4.527 0.006 0.000 0.314 169 F C 1.451 177.363 175.800 0.187 0.000 1.075 169 F CA -0.903 57.212 58.000 0.191 0.000 0.945 169 F CB 1.467 40.659 39.000 0.320 0.000 1.310 169 F HN -0.281 nan 8.300 nan 0.000 0.467 170 S N 0.414 116.358 115.700 0.407 0.000 2.383 170 S HA 0.016 4.491 4.470 0.009 0.000 0.227 170 S C 0.426 175.210 174.600 0.307 0.000 1.026 170 S CA 1.318 59.687 58.200 0.282 0.000 0.981 170 S CB -0.203 63.138 63.200 0.236 0.000 0.818 170 S HN 0.751 nan 8.310 nan 0.000 0.472 171 S N -1.018 114.937 115.700 0.424 0.000 2.643 171 S HA 0.640 5.115 4.470 0.009 0.000 0.270 171 S C -1.169 173.757 174.600 0.544 0.000 1.166 171 S CA -0.751 57.677 58.200 0.380 0.000 0.815 171 S CB 1.202 64.519 63.200 0.194 0.000 1.139 171 S HN 0.751 nan 8.310 nan 0.000 0.472 172 Y N -0.799 119.680 120.300 0.298 0.000 2.588 172 Y HA 0.887 5.444 4.550 0.011 0.000 0.343 172 Y C -1.355 174.623 175.900 0.131 0.000 1.065 172 Y CA -1.025 57.186 58.100 0.185 0.000 1.038 172 Y CB 1.317 39.802 38.460 0.041 0.000 1.297 172 Y HN 0.870 nan 8.280 nan 0.000 0.467 173 K N 2.562 123.006 120.400 0.074 0.000 2.477 173 K HA 0.678 5.003 4.320 0.009 0.000 0.255 173 K C -1.792 174.785 176.600 -0.039 0.000 0.952 173 K CA -0.751 55.484 56.287 -0.086 0.000 0.826 173 K CB 3.049 35.478 32.500 -0.119 0.000 1.331 173 K HN 0.714 nan 8.250 nan 0.000 0.437 174 I N 0.686 121.247 120.570 -0.015 0.000 2.474 174 I HA 0.359 4.535 4.170 0.009 0.000 0.294 174 I C -0.439 175.685 176.117 0.012 0.000 1.005 174 I CA -0.524 60.787 61.300 0.019 0.000 1.113 174 I CB 2.114 40.178 38.000 0.107 0.000 1.289 174 I HN 0.418 nan 8.210 nan 0.000 0.436 175 S N 4.765 120.503 115.700 0.063 0.000 2.569 175 S HA 0.535 5.010 4.470 0.009 0.000 0.280 175 S C -1.071 173.681 174.600 0.253 0.000 1.111 175 S CA -0.739 57.581 58.200 0.201 0.000 0.887 175 S CB 1.592 64.969 63.200 0.295 0.000 1.095 175 S HN 0.598 nan 8.310 nan 0.000 0.476 176 K N 3.443 123.998 120.400 0.258 0.000 2.521 176 K HA 0.501 4.826 4.320 0.009 0.000 0.248 176 K C -2.481 174.205 176.600 0.144 0.000 0.978 176 K CA -1.715 54.685 56.287 0.187 0.000 0.947 176 K CB 0.800 33.359 32.500 0.098 0.000 1.165 176 K HN 0.413 nan 8.250 nan 0.000 0.445 185 S N 0.751 116.477 115.700 0.043 0.000 2.556 185 S HA 0.258 4.734 4.470 0.009 0.000 0.216 185 S C 0.364 174.889 174.600 -0.125 0.000 0.970 185 S CA -0.127 58.090 58.200 0.028 0.000 0.912 185 S CB -0.210 63.067 63.200 0.130 0.000 0.790 185 S HN 0.636 nan 8.310 nan 0.000 0.504 186 E N 1.920 121.922 120.200 -0.330 0.000 2.366 186 E HA 0.376 4.731 4.350 0.009 0.000 0.266 186 E C -0.128 176.240 176.600 -0.386 0.000 1.015 186 E CA -0.364 55.618 56.400 -0.698 0.000 0.906 186 E CB 0.393 29.636 29.700 -0.762 0.000 0.979 186 E HN 0.678 nan 8.360 nan 0.000 0.443 187 I N 0.888 121.200 120.570 -0.429 0.000 3.145 187 I HA 0.477 4.652 4.170 0.009 0.000 0.313 187 I C -1.505 174.359 176.117 -0.421 0.000 1.122 187 I CA -1.259 59.899 61.300 -0.237 0.000 0.987 187 I CB 1.620 39.562 38.000 -0.096 0.000 1.236 187 I HN 0.365 nan 8.210 nan 0.000 0.453 188 Y N 2.941 123.230 120.300 -0.018 0.000 2.331 188 Y HA 0.661 5.216 4.550 0.008 0.000 0.334 188 Y C -0.008 175.849 175.900 -0.072 0.000 0.960 188 Y CA -0.447 57.646 58.100 -0.011 0.000 1.130 188 Y CB 1.735 40.227 38.460 0.053 0.000 1.164 188 Y HN 0.371 nan 8.280 nan 0.000 0.458 192 F N 1.126 121.189 119.950 0.188 0.000 2.482 192 F HA 0.656 5.189 4.527 0.011 0.000 0.331 192 F C 0.677 176.769 175.800 0.487 0.000 1.115 192 F CA -1.052 57.122 58.000 0.290 0.000 0.955 192 F CB 2.191 41.294 39.000 0.172 0.000 1.136 192 F HN 0.752 nan 8.300 nan 0.000 0.452 193 G N 2.927 112.096 108.800 0.615 0.000 2.473 193 G HA2 -0.283 3.682 3.960 0.009 0.000 0.289 193 G HA3 -0.283 3.682 3.960 0.009 0.000 0.289 193 G C -0.465 174.670 174.900 0.391 0.000 1.084 193 G CA -0.880 44.485 45.100 0.443 0.000 1.215 193 G HN 0.600 nan 8.290 nan 0.000 0.527 194 F N 1.340 121.384 119.950 0.156 0.000 2.607 194 F HA 0.448 4.978 4.527 0.004 0.000 0.374 194 F C 0.875 176.548 175.800 -0.212 0.000 1.104 194 F CA 0.013 57.806 58.000 -0.346 0.000 1.296 194 F CB 0.566 39.409 39.000 -0.261 0.000 1.085 194 F HN 0.310 nan 8.300 nan 0.000 0.584 195 K N 6.054 125.821 120.400 -1.054 0.000 2.535 195 K HA 0.552 4.877 4.320 0.009 0.000 0.253 195 K C 0.397 176.282 176.600 -1.193 0.000 0.953 195 K CA -0.306 55.485 56.287 -0.827 0.000 0.863 195 K CB 1.565 33.813 32.500 -0.419 0.000 1.111 195 K HN 0.638 nan 8.250 nan 0.000 0.431 196 A N 2.692 124.904 122.820 -1.012 0.000 2.024 196 A HA -0.152 4.173 4.320 0.009 0.000 0.220 196 A C 1.100 178.481 177.584 -0.337 0.000 1.164 196 A CA 1.249 52.933 52.037 -0.589 0.000 0.643 196 A CB -0.404 18.462 19.000 -0.224 0.000 0.806 196 A HN 0.811 nan 8.150 nan 0.000 0.451 197 E N 0.000 120.024 120.200 -0.293 0.000 2.725 197 E HA 0.000 4.355 4.350 0.009 0.000 0.291 197 E CA 0.000 56.285 56.400 -0.191 0.000 0.976 197 E CB 0.000 29.616 29.700 -0.139 0.000 0.812 197 E HN 0.000 nan 8.360 nan 0.000 0.440