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 2hr2_1_B DATA FIRST_RESID 2 DATA SEQUENCE KPLKEVVGAY LALSDAQRQL VAGEYDEAAA NCRRAXEISH TXPPEEAFDH DATA SEQUENCE AGFDAFCHAG LAEALAGLRS FDEALHSADK ALHYFNRRGE LNQDEGKLWI DATA SEQUENCE SAVYSRALAL DGLGRGAEAX PEFKKVVEXI EERKGETPGK ERXXEVAIDR DATA SEQUENCE IAQLGA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.563 176.600 -0.062 0.000 0.988 2 K CA 0.000 56.261 56.287 -0.044 0.000 0.838 2 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 3 P HA -0.117 nan 4.420 nan 0.000 0.216 3 P C 1.489 178.724 177.300 -0.107 0.000 1.150 3 P CA 1.057 64.103 63.100 -0.091 0.000 0.843 3 P CB -0.052 31.607 31.700 -0.068 0.000 0.787 4 L N 0.220 121.395 121.223 -0.081 0.000 2.056 4 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 4 L C 2.584 179.404 176.870 -0.083 0.000 1.078 4 L CA 1.998 56.789 54.840 -0.082 0.000 0.749 4 L CB -1.152 40.870 42.059 -0.062 0.000 0.901 4 L HN -0.227 nan 8.230 nan 0.000 0.433 5 K N -0.631 119.728 120.400 -0.068 0.000 2.103 5 K HA -0.164 4.155 4.320 -0.000 0.000 0.207 5 K C 1.994 178.552 176.600 -0.070 0.000 1.048 5 K CA 1.648 57.901 56.287 -0.057 0.000 0.930 5 K CB -0.579 31.895 32.500 -0.044 0.000 0.716 5 K HN 0.611 nan 8.250 nan 0.000 0.444 6 E N -0.147 119.992 120.200 -0.102 0.000 2.112 6 E HA -0.053 4.297 4.350 -0.000 0.000 0.190 6 E C 2.087 178.569 176.600 -0.198 0.000 0.979 6 E CA 0.953 57.269 56.400 -0.140 0.000 0.814 6 E CB -0.118 29.481 29.700 -0.169 0.000 0.762 6 E HN 0.110 nan 8.360 nan 0.000 0.460 7 V N 0.881 120.667 119.914 -0.214 0.000 2.295 7 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 7 V C 2.277 178.333 176.094 -0.064 0.000 1.049 7 V CA 1.413 63.591 62.300 -0.203 0.000 1.024 7 V CB -0.322 31.408 31.823 -0.155 0.000 0.648 7 V HN 0.143 nan 8.190 nan 0.000 0.447 8 V N 0.759 120.629 119.914 -0.073 0.000 2.358 8 V HA -0.154 3.966 4.120 -0.000 0.000 0.246 8 V C 2.644 178.771 176.094 0.055 0.000 1.047 8 V CA 2.086 64.375 62.300 -0.018 0.000 1.035 8 V CB -1.414 30.387 31.823 -0.037 0.000 0.658 8 V HN 0.614 nan 8.190 nan 0.000 0.452 9 G N -0.267 108.542 108.800 0.015 0.000 2.440 9 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 9 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 9 G C 1.754 176.700 174.900 0.077 0.000 1.154 9 G CA 1.180 46.299 45.100 0.031 0.000 0.767 9 G HN 0.611 nan 8.290 nan 0.000 0.552 10 A N -0.226 122.631 122.820 0.062 0.000 1.898 10 A HA 0.085 4.405 4.320 -0.000 0.000 0.216 10 A C 2.237 180.021 177.584 0.333 0.000 1.181 10 A CA 1.424 53.545 52.037 0.142 0.000 0.620 10 A CB -0.618 18.312 19.000 -0.116 0.000 0.819 10 A HN 0.350 nan 8.150 nan 0.000 0.442 11 Y N 0.243 120.625 120.300 0.136 0.000 2.165 11 Y HA -0.162 4.388 4.550 -0.000 0.000 0.286 11 Y C 2.227 178.220 175.900 0.155 0.000 1.155 11 Y CA 1.675 59.899 58.100 0.206 0.000 1.164 11 Y CB -0.346 38.185 38.460 0.118 0.000 0.978 11 Y HN 0.189 nan 8.280 nan 0.000 0.513 12 L N -1.452 119.922 121.223 0.251 0.000 2.093 12 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 12 L C 2.615 179.558 176.870 0.121 0.000 1.085 12 L CA 0.948 55.881 54.840 0.155 0.000 0.755 12 L CB -0.828 41.296 42.059 0.107 0.000 0.904 12 L HN 0.198 nan 8.230 nan 0.000 0.435 13 A N 0.074 122.970 122.820 0.128 0.000 1.902 13 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 13 A C 2.195 179.831 177.584 0.085 0.000 1.181 13 A CA 1.549 53.646 52.037 0.100 0.000 0.623 13 A CB -0.589 18.475 19.000 0.106 0.000 0.818 13 A HN 0.314 nan 8.150 nan 0.000 0.443 14 L N -0.147 121.137 121.223 0.102 0.000 2.056 14 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 14 L C 2.517 179.410 176.870 0.037 0.000 1.078 14 L CA 2.425 57.282 54.840 0.028 0.000 0.749 14 L CB -0.657 41.373 42.059 -0.048 0.000 0.901 14 L HN 0.286 nan 8.230 nan 0.000 0.433 15 S N -0.147 115.595 115.700 0.070 0.000 2.359 15 S HA -0.205 4.265 4.470 -0.000 0.000 0.224 15 S C 1.581 176.213 174.600 0.054 0.000 1.035 15 S CA 1.507 59.749 58.200 0.070 0.000 1.018 15 S CB -0.514 62.744 63.200 0.097 0.000 0.876 15 S HN 0.537 nan 8.310 nan 0.000 0.448 16 D N 1.598 122.030 120.400 0.054 0.000 2.104 16 D HA -0.024 4.616 4.640 -0.000 0.000 0.194 16 D C 2.157 178.476 176.300 0.032 0.000 0.994 16 D CA 1.297 55.321 54.000 0.041 0.000 0.830 16 D CB -0.549 40.275 40.800 0.041 0.000 0.959 16 D HN 0.374 nan 8.370 nan 0.000 0.452 17 A N 0.615 123.456 122.820 0.034 0.000 1.908 17 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 17 A C 2.116 179.720 177.584 0.034 0.000 1.181 17 A CA 1.667 53.723 52.037 0.032 0.000 0.627 17 A CB -0.688 18.328 19.000 0.027 0.000 0.818 17 A HN 0.244 nan 8.150 nan 0.000 0.445 18 Q N -0.822 118.997 119.800 0.031 0.000 2.084 18 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 18 Q C 2.356 178.373 176.000 0.028 0.000 0.978 18 Q CA 1.499 57.322 55.803 0.032 0.000 0.844 18 Q CB -0.167 28.590 28.738 0.031 0.000 0.898 18 Q HN 0.603 nan 8.270 nan 0.000 0.426 19 R N 0.334 120.848 120.500 0.023 0.000 2.090 19 R HA -0.113 4.227 4.340 -0.000 0.000 0.228 19 R C 2.178 178.475 176.300 -0.004 0.000 1.110 19 R CA 1.118 57.225 56.100 0.012 0.000 0.973 19 R CB -0.057 30.251 30.300 0.014 0.000 0.869 19 R HN 0.373 nan 8.270 nan 0.000 0.440 20 Q N 0.481 120.279 119.800 -0.004 0.000 2.167 20 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 20 Q C 2.184 178.146 176.000 -0.064 0.000 0.970 20 Q CA 1.013 56.796 55.803 -0.033 0.000 0.855 20 Q CB -0.016 28.712 28.738 -0.016 0.000 0.911 20 Q HN 0.322 nan 8.270 nan 0.000 0.438 21 L N -0.284 120.943 121.223 0.006 0.000 2.017 21 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 21 L C 2.301 179.182 176.870 0.018 0.000 1.073 21 L CA 0.856 55.738 54.840 0.069 0.000 0.745 21 L CB -0.490 41.651 42.059 0.138 0.000 0.894 21 L HN 0.105 nan 8.230 nan 0.000 0.432 22 V N 0.083 120.003 119.914 0.010 0.000 2.392 22 V HA -0.283 3.837 4.120 -0.000 0.000 0.249 22 V C 2.514 178.583 176.094 -0.041 0.000 1.059 22 V CA 1.851 64.152 62.300 0.002 0.000 1.051 22 V CB -0.821 31.004 31.823 0.004 0.000 0.658 22 V HN 0.504 nan 8.190 nan 0.000 0.455 23 A N -0.841 121.933 122.820 -0.078 0.000 2.208 23 A HA 0.370 4.690 4.320 -0.000 0.000 0.209 23 A C 1.994 179.461 177.584 -0.195 0.000 1.161 23 A CA 1.057 53.032 52.037 -0.103 0.000 0.782 23 A CB -0.458 18.494 19.000 -0.081 0.000 0.816 23 A HN 1.228 nan 8.150 nan 0.000 0.477 24 G N -0.559 108.022 108.800 -0.365 0.000 2.143 24 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.249 24 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.249 24 G C -0.077 174.343 174.900 -0.800 0.000 0.981 24 G CA 0.316 44.963 45.100 -0.754 0.000 0.665 24 G HN 0.628 nan 8.290 nan 0.000 0.528 25 E N 0.430 120.345 120.200 -0.476 0.000 1.979 25 E HA 0.355 4.704 4.350 -0.000 0.000 0.285 25 E C 0.781 177.270 176.600 -0.184 0.000 1.188 25 E CA -0.671 55.575 56.400 -0.257 0.000 1.214 25 E CB -0.033 29.593 29.700 -0.124 0.000 1.210 25 E HN 0.554 nan 8.360 nan 0.000 0.477 26 Y N 0.724 121.029 120.300 0.009 0.000 2.242 26 Y HA -0.192 4.358 4.550 -0.000 0.000 0.291 26 Y C 1.850 177.752 175.900 0.003 0.000 1.137 26 Y CA 0.666 58.770 58.100 0.007 0.000 1.181 26 Y CB -0.064 38.398 38.460 0.002 0.000 0.989 26 Y HN 0.330 nan 8.280 nan 0.000 0.527 27 D N 0.279 120.759 120.400 0.132 0.000 2.104 27 D HA -0.156 4.483 4.640 -0.000 0.000 0.194 27 D C 1.839 178.172 176.300 0.055 0.000 0.994 27 D CA 1.584 55.629 54.000 0.075 0.000 0.830 27 D CB -0.135 40.693 40.800 0.046 0.000 0.959 27 D HN 0.379 nan 8.370 nan 0.000 0.452 28 E N 0.828 121.050 120.200 0.037 0.000 2.106 28 E HA -0.033 4.316 4.350 -0.000 0.000 0.192 28 E C 2.037 178.660 176.600 0.038 0.000 0.984 28 E CA 0.982 57.398 56.400 0.027 0.000 0.806 28 E CB -0.302 29.403 29.700 0.009 0.000 0.750 28 E HN 0.221 nan 8.360 nan 0.000 0.458 29 A N 1.089 123.941 122.820 0.052 0.000 1.902 29 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 29 A C 2.374 179.999 177.584 0.068 0.000 1.181 29 A CA 1.928 54.005 52.037 0.066 0.000 0.623 29 A CB -0.915 18.150 19.000 0.107 0.000 0.818 29 A HN 0.290 nan 8.150 nan 0.000 0.443 30 A N -0.130 122.737 122.820 0.079 0.000 1.877 30 A HA 0.141 4.461 4.320 -0.000 0.000 0.216 30 A C 2.529 180.141 177.584 0.047 0.000 1.186 30 A CA 2.219 54.293 52.037 0.062 0.000 0.620 30 A CB -1.086 17.951 19.000 0.060 0.000 0.822 30 A HN 1.090 nan 8.150 nan 0.000 0.443 31 A N 0.158 123.004 122.820 0.043 0.000 1.902 31 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 31 A C 1.922 179.528 177.584 0.037 0.000 1.181 31 A CA 1.866 53.925 52.037 0.037 0.000 0.623 31 A CB -0.632 18.387 19.000 0.032 0.000 0.818 31 A HN 0.537 nan 8.150 nan 0.000 0.443 32 N N -0.289 118.433 118.700 0.037 0.000 2.244 32 N HA -0.111 4.629 4.740 -0.000 0.000 0.183 32 N C 1.657 177.187 175.510 0.033 0.000 1.016 32 N CA 1.414 54.486 53.050 0.038 0.000 0.866 32 N CB -0.778 37.732 38.487 0.037 0.000 0.980 32 N HN 0.540 nan 8.380 nan 0.000 0.430 33 C N 0.716 120.029 119.300 0.021 0.000 2.446 33 C HA 0.012 4.472 4.460 -0.000 0.000 0.277 33 C C 2.654 177.640 174.990 -0.005 0.000 1.275 33 C CA 0.315 59.327 59.018 -0.010 0.000 1.727 33 C CB -0.782 26.949 27.740 -0.015 0.000 2.010 33 C HN 0.473 nan 8.230 nan 0.000 0.486 34 R N 0.352 120.864 120.500 0.020 0.000 2.081 34 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 34 R C 2.437 178.770 176.300 0.055 0.000 1.131 34 R CA 1.273 57.394 56.100 0.036 0.000 0.960 34 R CB -0.348 29.978 30.300 0.043 0.000 0.856 34 R HN 0.507 nan 8.270 nan 0.000 0.436 35 R N 0.871 121.403 120.500 0.053 0.000 2.096 35 R HA -0.020 4.320 4.340 -0.000 0.000 0.235 35 R C 0.724 177.075 176.300 0.085 0.000 1.127 35 R CA 1.003 57.139 56.100 0.061 0.000 0.968 35 R CB -0.131 30.199 30.300 0.050 0.000 0.861 35 R HN 0.177 nan 8.270 nan 0.000 0.440 39 I N 2.086 122.690 120.570 0.057 0.000 2.252 39 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 39 I C 2.606 178.661 176.117 -0.103 0.000 1.102 39 I CA 1.769 63.062 61.300 -0.012 0.000 1.385 39 I CB -0.229 37.763 38.000 -0.014 0.000 1.064 39 I HN 0.120 nan 8.210 nan 0.000 0.414 40 S N 0.096 115.705 115.700 -0.153 0.000 2.400 40 S HA -0.255 4.215 4.470 -0.000 0.000 0.232 40 S C 1.663 176.099 174.600 -0.274 0.000 1.025 40 S CA 1.347 59.301 58.200 -0.410 0.000 0.993 40 S CB -0.861 62.092 63.200 -0.412 0.000 0.808 40 S HN 0.551 nan 8.310 nan 0.000 0.478 41 H N 1.947 121.029 119.070 0.021 0.000 2.547 41 H HA 0.239 4.795 4.556 -0.000 0.000 0.266 41 H C 1.166 176.474 175.328 -0.033 0.000 0.988 41 H CA 0.730 56.779 56.048 0.002 0.000 1.147 41 H CB 0.011 29.780 29.762 0.012 0.000 1.365 41 H HN 0.660 nan 8.280 nan 0.000 0.589 45 P HA -0.114 nan 4.420 nan 0.000 0.220 45 P C 0.896 178.225 177.300 0.048 0.000 1.148 45 P CA 1.229 64.343 63.100 0.024 0.000 0.803 45 P CB 0.301 32.003 31.700 0.003 0.000 0.782 46 E N 0.575 120.794 120.200 0.031 0.000 2.511 46 E HA -0.034 4.316 4.350 -0.000 0.000 0.196 46 E C 0.425 177.045 176.600 0.034 0.000 1.066 46 E CA 0.377 56.795 56.400 0.030 0.000 0.871 46 E CB -0.843 28.866 29.700 0.015 0.000 0.863 46 E HN 0.329 nan 8.360 nan 0.000 0.520 47 E N 1.218 121.445 120.200 0.044 0.000 2.200 47 E HA 0.559 4.909 4.350 -0.000 0.000 0.283 47 E C -0.288 176.358 176.600 0.078 0.000 1.015 47 E CA -0.126 56.296 56.400 0.037 0.000 0.819 47 E CB 0.932 30.634 29.700 0.002 0.000 1.081 47 E HN 0.414 nan 8.360 nan 0.000 0.397 48 A N 2.396 125.253 122.820 0.061 0.000 2.522 48 A HA 0.582 4.902 4.320 -0.000 0.000 0.256 48 A C -0.473 177.183 177.584 0.120 0.000 1.086 48 A CA 0.261 52.341 52.037 0.071 0.000 0.763 48 A CB -0.611 18.407 19.000 0.030 0.000 1.024 48 A HN 1.263 nan 8.150 nan 0.000 0.502 49 F N 1.733 121.614 119.950 -0.116 0.000 2.669 49 F HA 0.325 4.852 4.527 -0.000 0.000 0.315 49 F C -1.108 174.540 175.800 -0.253 0.000 1.109 49 F CA -0.898 56.947 58.000 -0.258 0.000 1.028 49 F CB 1.571 40.286 39.000 -0.474 0.000 1.287 49 F HN 0.511 nan 8.300 nan 0.000 0.452 50 D N 3.524 123.469 120.400 -0.759 0.000 2.517 50 D HA 0.193 4.833 4.640 -0.000 0.000 0.220 50 D C 0.895 176.922 176.300 -0.455 0.000 1.158 50 D CA 0.444 54.167 54.000 -0.462 0.000 0.992 50 D CB 0.070 40.625 40.800 -0.410 0.000 1.058 50 D HN 0.611 nan 8.370 nan 0.000 0.516 51 H N 1.562 120.618 119.070 -0.022 0.000 2.353 51 H HA -0.062 4.494 4.556 -0.000 0.000 0.300 51 H C 2.033 177.370 175.328 0.015 0.000 1.090 51 H CA 1.808 57.931 56.048 0.125 0.000 1.327 51 H CB 0.334 30.196 29.762 0.167 0.000 1.383 51 H HN 0.479 nan 8.280 nan 0.000 0.508 52 A N 0.402 123.267 122.820 0.074 0.000 1.865 52 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 52 A C 2.690 179.957 177.584 -0.527 0.000 1.191 52 A CA 1.750 53.743 52.037 -0.073 0.000 0.623 52 A CB -1.300 17.743 19.000 0.073 0.000 0.826 52 A HN 0.518 nan 8.150 nan 0.000 0.444 53 G N -1.666 106.781 108.800 -0.589 0.000 2.402 53 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 53 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 53 G C 1.487 175.996 174.900 -0.652 0.000 1.162 53 G CA 1.087 45.684 45.100 -0.838 0.000 0.777 53 G HN 0.459 nan 8.290 nan 0.000 0.539 54 F N 1.997 121.574 119.950 -0.621 0.000 2.134 54 F HA -0.044 4.483 4.527 -0.000 0.000 0.299 54 F C 2.224 177.882 175.800 -0.237 0.000 1.097 54 F CA 1.812 59.514 58.000 -0.498 0.000 1.264 54 F CB -0.016 38.761 39.000 -0.372 0.000 1.001 54 F HN 0.078 nan 8.300 nan 0.000 0.479 55 D N 0.436 120.800 120.400 -0.060 0.000 2.144 55 D HA -0.159 4.481 4.640 -0.000 0.000 0.199 55 D C 2.373 178.607 176.300 -0.110 0.000 0.984 55 D CA 1.397 55.349 54.000 -0.080 0.000 0.834 55 D CB -0.713 40.172 40.800 0.141 0.000 0.955 55 D HN 0.380 nan 8.370 nan 0.000 0.465 56 A N 0.301 123.021 122.820 -0.168 0.000 1.902 56 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 56 A C 1.969 179.609 177.584 0.094 0.000 1.181 56 A CA 0.969 52.919 52.037 -0.146 0.000 0.623 56 A CB -0.858 17.711 19.000 -0.719 0.000 0.818 56 A HN 0.107 nan 8.150 nan 0.000 0.443 57 F N -0.096 119.705 119.950 -0.248 0.000 2.134 57 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 57 F C 2.747 178.418 175.800 -0.215 0.000 1.097 57 F CA 0.570 58.474 58.000 -0.161 0.000 1.264 57 F CB -1.260 37.572 39.000 -0.280 0.000 1.001 57 F HN 0.260 nan 8.300 nan 0.000 0.479 58 C N -1.017 118.164 119.300 -0.197 0.000 2.429 58 C HA -0.190 4.270 4.460 -0.000 0.000 0.277 58 C C 2.658 177.569 174.990 -0.132 0.000 1.262 58 C CA 1.053 59.915 59.018 -0.260 0.000 1.733 58 C CB -1.562 25.928 27.740 -0.417 0.000 2.010 58 C HN 0.494 nan 8.230 nan 0.000 0.483 59 H N 0.652 119.718 119.070 -0.007 0.000 2.387 59 H HA -0.029 4.527 4.556 -0.000 0.000 0.299 59 H C 2.365 177.726 175.328 0.056 0.000 1.090 59 H CA 1.522 57.587 56.048 0.027 0.000 1.332 59 H CB -0.111 29.662 29.762 0.019 0.000 1.386 59 H HN 0.496 nan 8.280 nan 0.000 0.516 60 A N 0.509 123.447 122.820 0.196 0.000 1.877 60 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 60 A C 2.678 180.321 177.584 0.099 0.000 1.186 60 A CA 1.524 53.661 52.037 0.165 0.000 0.620 60 A CB -1.242 17.862 19.000 0.173 0.000 0.822 60 A HN 0.503 nan 8.150 nan 0.000 0.443 61 G N -0.273 108.563 108.800 0.061 0.000 2.418 61 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.217 61 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.217 61 G C 1.491 176.429 174.900 0.064 0.000 1.158 61 G CA 1.260 46.389 45.100 0.049 0.000 0.771 61 G HN 0.483 nan 8.290 nan 0.000 0.545 62 L N 1.381 122.642 121.223 0.062 0.000 2.046 62 L HA 0.169 4.509 4.340 -0.000 0.000 0.208 62 L C 3.034 179.948 176.870 0.073 0.000 1.077 62 L CA 2.089 56.971 54.840 0.070 0.000 0.747 62 L CB -0.767 41.342 42.059 0.084 0.000 0.896 62 L HN 0.233 nan 8.230 nan 0.000 0.432 63 A N -0.849 122.024 122.820 0.089 0.000 1.902 63 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 63 A C 2.338 179.947 177.584 0.040 0.000 1.181 63 A CA 1.780 53.860 52.037 0.073 0.000 0.623 63 A CB -0.735 18.319 19.000 0.090 0.000 0.818 63 A HN 0.622 nan 8.150 nan 0.000 0.443 64 E N -0.144 120.087 120.200 0.051 0.000 2.077 64 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 64 E C 2.142 178.696 176.600 -0.076 0.000 0.989 64 E CA 1.041 57.458 56.400 0.030 0.000 0.800 64 E CB -0.253 29.497 29.700 0.084 0.000 0.746 64 E HN 0.533 nan 8.360 nan 0.000 0.452 65 A N 1.078 123.894 122.820 -0.007 0.000 1.877 65 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 65 A C 2.217 179.714 177.584 -0.145 0.000 1.186 65 A CA 1.191 53.222 52.037 -0.010 0.000 0.620 65 A CB -0.700 18.378 19.000 0.131 0.000 0.822 65 A HN 0.308 nan 8.150 nan 0.000 0.443 66 L N -0.766 120.410 121.223 -0.077 0.000 2.083 66 L HA -0.184 4.155 4.340 -0.000 0.000 0.209 66 L C 3.065 179.814 176.870 -0.203 0.000 1.083 66 L CA 0.965 55.743 54.840 -0.104 0.000 0.752 66 L CB -0.523 41.514 42.059 -0.035 0.000 0.899 66 L HN 0.446 nan 8.230 nan 0.000 0.433 67 A N 0.347 123.072 122.820 -0.158 0.000 1.902 67 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 67 A C 2.421 179.846 177.584 -0.265 0.000 1.181 67 A CA 1.647 53.612 52.037 -0.121 0.000 0.623 67 A CB -1.226 17.776 19.000 0.004 0.000 0.818 67 A HN 0.430 nan 8.150 nan 0.000 0.443 68 G N -0.226 108.288 108.800 -0.478 0.000 2.422 68 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.218 68 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.218 68 G C 1.383 176.041 174.900 -0.403 0.000 1.146 68 G CA 1.015 45.658 45.100 -0.763 0.000 0.769 68 G HN 0.455 nan 8.290 nan 0.000 0.547 69 L N -0.800 120.233 121.223 -0.318 0.000 2.599 69 L HA 0.218 4.558 4.340 -0.000 0.000 0.230 69 L C 1.268 177.962 176.870 -0.293 0.000 1.141 69 L CA -0.001 54.733 54.840 -0.176 0.000 0.877 69 L CB 0.004 41.999 42.059 -0.106 0.000 1.009 69 L HN 0.202 nan 8.230 nan 0.000 0.447 70 R N -0.931 119.246 120.500 -0.538 0.000 3.776 70 R HA -0.157 4.183 4.340 -0.000 0.000 0.312 70 R C 0.541 176.236 176.300 -1.007 0.000 1.181 70 R CA 0.657 56.108 56.100 -1.082 0.000 0.836 70 R CB -2.398 27.584 30.300 -0.531 0.000 1.324 70 R HN 0.195 nan 8.270 nan 0.000 0.501 71 S N 0.372 115.688 115.700 -0.640 0.000 3.681 71 S HA 0.318 4.788 4.470 -0.000 0.000 0.203 71 S C 0.964 175.413 174.600 -0.251 0.000 1.408 71 S CA -0.756 57.248 58.200 -0.327 0.000 0.942 71 S CB -0.054 63.044 63.200 -0.169 0.000 1.437 71 S HN 0.296 nan 8.310 nan 0.000 0.482 72 F N 1.197 121.137 119.950 -0.016 0.000 2.234 72 F HA 0.011 4.538 4.527 -0.000 0.000 0.299 72 F C 2.299 178.096 175.800 -0.006 0.000 1.087 72 F CA 0.552 58.540 58.000 -0.020 0.000 1.340 72 F CB -0.449 38.537 39.000 -0.024 0.000 1.031 72 F HN 0.402 nan 8.300 nan 0.000 0.500 73 D N 0.534 121.027 120.400 0.156 0.000 2.084 73 D HA -0.164 4.476 4.640 -0.000 0.000 0.194 73 D C 2.013 178.366 176.300 0.088 0.000 0.990 73 D CA 1.427 55.487 54.000 0.100 0.000 0.826 73 D CB -0.115 40.721 40.800 0.061 0.000 0.971 73 D HN 0.336 nan 8.370 nan 0.000 0.453 74 E N 0.016 120.253 120.200 0.062 0.000 2.110 74 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 74 E C 2.077 178.736 176.600 0.098 0.000 0.988 74 E CA 0.860 57.302 56.400 0.070 0.000 0.804 74 E CB -0.069 29.653 29.700 0.036 0.000 0.745 74 E HN 0.268 nan 8.360 nan 0.000 0.458 75 A N 1.368 124.235 122.820 0.078 0.000 1.902 75 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 75 A C 2.179 179.817 177.584 0.090 0.000 1.181 75 A CA 1.052 53.137 52.037 0.080 0.000 0.623 75 A CB -0.558 18.491 19.000 0.082 0.000 0.818 75 A HN 0.228 nan 8.150 nan 0.000 0.443 76 L N -0.797 120.487 121.223 0.102 0.000 2.042 76 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 76 L C 2.311 179.222 176.870 0.067 0.000 1.076 76 L CA 2.874 57.758 54.840 0.073 0.000 0.749 76 L CB -0.907 41.195 42.059 0.072 0.000 0.893 76 L HN 0.613 nan 8.230 nan 0.000 0.432 77 H N -1.675 117.403 119.070 0.013 0.000 2.389 77 H HA -0.103 4.453 4.556 -0.000 0.000 0.299 77 H C 2.476 177.787 175.328 -0.029 0.000 1.081 77 H CA 1.687 57.729 56.048 -0.010 0.000 1.345 77 H CB 0.009 29.765 29.762 -0.011 0.000 1.393 77 H HN 0.458 nan 8.280 nan 0.000 0.520 78 S N -0.722 115.001 115.700 0.039 0.000 2.368 78 S HA -0.104 4.365 4.470 -0.000 0.000 0.224 78 S C 2.371 176.955 174.600 -0.026 0.000 1.029 78 S CA 0.957 59.167 58.200 0.017 0.000 0.988 78 S CB -0.620 62.666 63.200 0.144 0.000 0.838 78 S HN 0.605 nan 8.310 nan 0.000 0.462 79 A N 1.354 124.182 122.820 0.014 0.000 1.902 79 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 79 A C 1.833 179.420 177.584 0.005 0.000 1.181 79 A CA 1.966 54.029 52.037 0.043 0.000 0.623 79 A CB -0.931 18.098 19.000 0.049 0.000 0.818 79 A HN 0.538 nan 8.150 nan 0.000 0.443 80 D N -0.187 120.166 120.400 -0.079 0.000 2.117 80 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 80 D C 1.911 178.126 176.300 -0.142 0.000 0.987 80 D CA 1.333 55.273 54.000 -0.101 0.000 0.829 80 D CB -0.236 40.471 40.800 -0.155 0.000 0.961 80 D HN 0.487 nan 8.370 nan 0.000 0.460 81 K N 0.339 120.553 120.400 -0.311 0.000 2.097 81 K HA -0.022 4.298 4.320 -0.000 0.000 0.206 81 K C 2.065 178.570 176.600 -0.158 0.000 1.049 81 K CA 1.058 57.123 56.287 -0.369 0.000 0.933 81 K CB -0.027 31.973 32.500 -0.834 0.000 0.717 81 K HN 0.047 nan 8.250 nan 0.000 0.442 82 A N 1.265 124.055 122.820 -0.050 0.000 1.898 82 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 82 A C 2.067 179.719 177.584 0.114 0.000 1.181 82 A CA 1.073 53.160 52.037 0.083 0.000 0.620 82 A CB -0.522 18.638 19.000 0.268 0.000 0.819 82 A HN 0.144 nan 8.150 nan 0.000 0.442 83 L N -1.395 119.932 121.223 0.175 0.000 2.201 83 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 83 L C 2.514 179.422 176.870 0.062 0.000 1.105 83 L CA 1.491 56.438 54.840 0.178 0.000 0.775 83 L CB -0.603 41.561 42.059 0.175 0.000 0.913 83 L HN 0.638 nan 8.230 nan 0.000 0.440 84 H N -0.962 118.088 119.070 -0.034 0.000 2.387 84 H HA -0.274 4.282 4.556 -0.000 0.000 0.299 84 H C 2.077 177.360 175.328 -0.075 0.000 1.090 84 H CA 2.037 58.054 56.048 -0.052 0.000 1.332 84 H CB -0.014 29.713 29.762 -0.059 0.000 1.386 84 H HN 0.377 nan 8.280 nan 0.000 0.516 85 Y N -0.473 119.696 120.300 -0.218 0.000 2.176 85 Y HA -0.089 4.461 4.550 -0.000 0.000 0.291 85 Y C 1.567 177.190 175.900 -0.461 0.000 1.122 85 Y CA 1.385 59.270 58.100 -0.357 0.000 1.128 85 Y CB -0.587 37.615 38.460 -0.429 0.000 1.005 85 Y HN 0.138 nan 8.280 nan 0.000 0.509 86 F N 1.010 120.715 119.950 -0.408 0.000 2.216 86 F HA -0.195 4.332 4.527 -0.000 0.000 0.300 86 F C 2.012 177.159 175.800 -1.089 0.000 1.085 86 F CA 1.438 58.865 58.000 -0.955 0.000 1.326 86 F CB -0.944 37.261 39.000 -1.323 0.000 1.027 86 F HN 0.144 nan 8.300 nan 0.000 0.497 87 N N 0.073 118.512 118.700 -0.435 0.000 2.309 87 N HA -0.113 4.627 4.740 -0.000 0.000 0.182 87 N C 2.236 177.598 175.510 -0.246 0.000 1.018 87 N CA 1.502 54.423 53.050 -0.215 0.000 0.876 87 N CB -0.504 37.950 38.487 -0.055 0.000 0.972 87 N HN 0.365 nan 8.380 nan 0.000 0.434 88 R N 0.755 121.034 120.500 -0.369 0.000 2.055 88 R HA 0.254 4.594 4.340 -0.000 0.000 0.221 88 R C 2.118 178.211 176.300 -0.345 0.000 1.154 88 R CA 1.583 57.488 56.100 -0.325 0.000 0.975 88 R CB -1.362 28.724 30.300 -0.355 0.000 0.869 88 R HN 0.372 nan 8.270 nan 0.000 0.437 89 R N 1.045 121.207 120.500 -0.564 0.000 2.577 89 R HA 0.444 4.784 4.340 -0.000 0.000 0.344 89 R C 1.036 177.054 176.300 -0.469 0.000 1.037 89 R CA 0.256 56.054 56.100 -0.502 0.000 1.102 89 R CB -0.577 29.391 30.300 -0.555 0.000 1.313 89 R HN 0.808 nan 8.270 nan 0.000 0.561 90 G N -0.239 108.267 108.800 -0.490 0.000 2.444 90 G HA2 0.409 4.369 3.960 -0.000 0.000 0.268 90 G HA3 0.409 4.369 3.960 -0.000 0.000 0.268 90 G C -0.930 173.986 174.900 0.026 0.000 1.203 90 G CA -0.051 44.873 45.100 -0.294 0.000 0.835 90 G HN 0.262 nan 8.290 nan 0.000 0.543 91 E N 1.725 122.055 120.200 0.217 0.000 2.186 91 E HA 0.142 4.492 4.350 -0.000 0.000 0.255 91 E C 0.864 177.656 176.600 0.320 0.000 0.881 91 E CA -0.777 55.776 56.400 0.255 0.000 0.752 91 E CB 1.613 31.410 29.700 0.162 0.000 1.176 91 E HN 0.517 nan 8.360 nan 0.000 0.421 92 L N 2.538 123.965 121.223 0.340 0.000 2.083 92 L HA -0.049 4.291 4.340 -0.000 0.000 0.209 92 L C 1.111 178.019 176.870 0.062 0.000 1.083 92 L CA 1.953 56.884 54.840 0.152 0.000 0.752 92 L CB -0.083 41.934 42.059 -0.070 0.000 0.899 92 L HN 0.369 nan 8.230 nan 0.000 0.433 93 N N -0.234 118.506 118.700 0.065 0.000 2.313 93 N HA 0.084 4.824 4.740 -0.000 0.000 0.207 93 N C -0.275 175.267 175.510 0.053 0.000 1.141 93 N CA 0.156 53.229 53.050 0.038 0.000 0.830 93 N CB 0.154 38.657 38.487 0.027 0.000 1.008 93 N HN 0.582 nan 8.380 nan 0.000 0.481 94 Q N -0.610 119.239 119.800 0.082 0.000 2.306 94 Q HA 0.259 4.599 4.340 -0.000 0.000 0.269 94 Q C 0.224 176.274 176.000 0.083 0.000 1.053 94 Q CA -0.862 54.995 55.803 0.090 0.000 0.879 94 Q CB 1.534 30.346 28.738 0.123 0.000 1.344 94 Q HN 0.008 nan 8.270 nan 0.000 0.464 95 D N 1.009 121.461 120.400 0.088 0.000 2.149 95 D HA -0.232 4.408 4.640 -0.000 0.000 0.194 95 D C 1.240 177.567 176.300 0.044 0.000 1.001 95 D CA 1.530 55.571 54.000 0.069 0.000 0.849 95 D CB 0.268 41.128 40.800 0.099 0.000 0.939 95 D HN 0.591 nan 8.370 nan 0.000 0.449 96 E N 0.061 120.334 120.200 0.123 0.000 2.136 96 E HA -0.215 4.135 4.350 -0.000 0.000 0.202 96 E C 2.151 178.733 176.600 -0.031 0.000 1.019 96 E CA 1.202 57.665 56.400 0.105 0.000 0.819 96 E CB -0.328 29.577 29.700 0.341 0.000 0.739 96 E HN 0.321 nan 8.360 nan 0.000 0.458 97 G N 0.969 109.797 108.800 0.046 0.000 2.475 97 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.220 97 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.220 97 G C 1.367 176.216 174.900 -0.085 0.000 1.125 97 G CA 0.985 46.104 45.100 0.032 0.000 0.755 97 G HN 0.209 nan 8.290 nan 0.000 0.565 98 K N -0.247 120.092 120.400 -0.102 0.000 2.097 98 K HA 0.096 4.416 4.320 -0.000 0.000 0.206 98 K C 2.415 178.917 176.600 -0.163 0.000 1.049 98 K CA 0.687 56.903 56.287 -0.119 0.000 0.933 98 K CB -0.232 32.214 32.500 -0.090 0.000 0.717 98 K HN 0.282 nan 8.250 nan 0.000 0.442 99 L N -0.412 120.658 121.223 -0.255 0.000 2.156 99 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 99 L C 2.346 178.984 176.870 -0.387 0.000 1.095 99 L CA 0.475 55.136 54.840 -0.298 0.000 0.770 99 L CB -0.365 41.437 42.059 -0.427 0.000 0.914 99 L HN 0.396 nan 8.230 nan 0.000 0.439 100 W N 1.514 122.263 121.300 -0.920 0.000 2.354 100 W HA -0.192 4.468 4.660 -0.000 0.000 0.315 100 W C 2.286 178.562 176.519 -0.405 0.000 1.206 100 W CA 1.400 58.129 57.345 -1.026 0.000 1.290 100 W CB -0.616 28.342 29.460 -0.837 0.000 1.152 100 W HN 0.021 nan 8.180 nan 0.000 0.489 101 I N 0.288 120.790 120.570 -0.113 0.000 2.208 101 I HA -0.364 3.806 4.170 -0.000 0.000 0.245 101 I C 2.816 178.923 176.117 -0.017 0.000 1.097 101 I CA 1.833 63.056 61.300 -0.128 0.000 1.363 101 I CB -0.992 36.910 38.000 -0.165 0.000 1.051 101 I HN -0.064 nan 8.210 nan 0.000 0.413 102 S N 0.577 116.265 115.700 -0.020 0.000 2.370 102 S HA -0.220 4.249 4.470 -0.000 0.000 0.226 102 S C 2.212 176.887 174.600 0.124 0.000 1.033 102 S CA 1.568 59.801 58.200 0.056 0.000 1.011 102 S CB -0.222 62.988 63.200 0.016 0.000 0.852 102 S HN 0.489 nan 8.310 nan 0.000 0.457 103 A N 0.582 123.467 122.820 0.108 0.000 1.933 103 A HA 0.010 4.330 4.320 -0.000 0.000 0.218 103 A C 2.319 179.984 177.584 0.135 0.000 1.175 103 A CA 1.706 53.835 52.037 0.153 0.000 0.628 103 A CB -0.895 18.249 19.000 0.240 0.000 0.814 103 A HN 0.466 nan 8.150 nan 0.000 0.444 104 V N -1.551 118.447 119.914 0.140 0.000 2.358 104 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 104 V C 2.327 178.442 176.094 0.035 0.000 1.047 104 V CA 1.991 64.341 62.300 0.083 0.000 1.035 104 V CB -0.989 30.863 31.823 0.049 0.000 0.658 104 V HN 0.705 nan 8.190 nan 0.000 0.452 105 Y N 1.327 121.598 120.300 -0.048 0.000 2.145 105 Y HA -0.219 4.330 4.550 -0.000 0.000 0.286 105 Y C 2.769 178.636 175.900 -0.054 0.000 1.145 105 Y CA 1.787 59.856 58.100 -0.051 0.000 1.148 105 Y CB -0.361 38.102 38.460 0.005 0.000 0.981 105 Y HN 0.195 nan 8.280 nan 0.000 0.507 106 S N 0.146 115.849 115.700 0.004 0.000 2.382 106 S HA -0.223 4.247 4.470 -0.000 0.000 0.228 106 S C 2.060 176.596 174.600 -0.106 0.000 1.027 106 S CA 1.465 59.630 58.200 -0.057 0.000 0.991 106 S CB -0.384 62.843 63.200 0.046 0.000 0.823 106 S HN 0.474 nan 8.310 nan 0.000 0.469 107 R N 1.188 121.634 120.500 -0.089 0.000 2.081 107 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 107 R C 2.346 178.502 176.300 -0.240 0.000 1.131 107 R CA 1.337 57.372 56.100 -0.108 0.000 0.960 107 R CB -0.463 29.801 30.300 -0.061 0.000 0.856 107 R HN 0.374 nan 8.270 nan 0.000 0.436 108 A N 0.958 123.530 122.820 -0.413 0.000 1.877 108 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 108 A C 2.185 179.368 177.584 -0.669 0.000 1.186 108 A CA 1.242 52.810 52.037 -0.781 0.000 0.620 108 A CB -0.564 17.565 19.000 -1.450 0.000 0.822 108 A HN 0.349 nan 8.150 nan 0.000 0.443 109 L N -0.848 120.070 121.223 -0.509 0.000 2.083 109 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 109 L C 3.084 179.756 176.870 -0.330 0.000 1.083 109 L CA 1.019 55.683 54.840 -0.293 0.000 0.752 109 L CB -0.559 41.357 42.059 -0.239 0.000 0.899 109 L HN 0.456 nan 8.230 nan 0.000 0.433 110 A N 0.208 122.912 122.820 -0.192 0.000 1.873 110 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 110 A C 2.244 179.685 177.584 -0.238 0.000 1.186 110 A CA 1.253 53.229 52.037 -0.102 0.000 0.616 110 A CB -0.675 18.364 19.000 0.064 0.000 0.823 110 A HN 0.324 nan 8.150 nan 0.000 0.442 111 L N -0.547 120.556 121.223 -0.201 0.000 2.042 111 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 111 L C 2.405 179.159 176.870 -0.194 0.000 1.076 111 L CA 1.699 56.439 54.840 -0.166 0.000 0.749 111 L CB -0.527 41.441 42.059 -0.152 0.000 0.893 111 L HN 0.378 nan 8.230 nan 0.000 0.432 112 D N 0.018 120.279 120.400 -0.233 0.000 2.117 112 D HA -0.131 4.509 4.640 -0.000 0.000 0.198 112 D C 2.138 178.244 176.300 -0.323 0.000 0.982 112 D CA 1.394 55.289 54.000 -0.174 0.000 0.828 112 D CB -0.131 40.653 40.800 -0.028 0.000 0.967 112 D HN 0.214 nan 8.370 nan 0.000 0.464 113 G N 0.011 108.390 108.800 -0.701 0.000 2.448 113 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.219 113 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.219 113 G C 1.563 176.204 174.900 -0.431 0.000 1.127 113 G CA 0.292 44.747 45.100 -1.075 0.000 0.766 113 G HN 0.359 nan 8.290 nan 0.000 0.552 114 L N 0.270 121.331 121.223 -0.271 0.000 2.591 114 L HA 0.282 4.622 4.340 -0.000 0.000 0.228 114 L C 1.929 178.763 176.870 -0.060 0.000 1.133 114 L CA 0.375 55.170 54.840 -0.074 0.000 0.880 114 L CB 0.084 42.125 42.059 -0.030 0.000 1.033 114 L HN 0.327 nan 8.230 nan 0.000 0.450 115 G N 0.937 109.684 108.800 -0.088 0.000 2.136 115 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.242 115 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.242 115 G C 0.412 175.287 174.900 -0.041 0.000 0.989 115 G CA -0.183 44.886 45.100 -0.052 0.000 0.682 115 G HN 0.426 nan 8.290 nan 0.000 0.522 116 R N 0.483 120.951 120.500 -0.054 0.000 4.017 116 R HA 0.424 4.763 4.340 -0.000 0.000 0.272 116 R C 1.975 178.253 176.300 -0.036 0.000 1.516 116 R CA 0.240 56.317 56.100 -0.039 0.000 1.519 116 R CB 0.227 30.503 30.300 -0.041 0.000 1.422 116 R HN 0.252 nan 8.270 nan 0.000 0.719 117 G N 0.587 109.375 108.800 -0.020 0.000 2.422 117 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 117 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 117 G C 1.436 176.345 174.900 0.014 0.000 1.140 117 G CA 0.795 45.898 45.100 0.005 0.000 0.775 117 G HN 0.504 nan 8.290 nan 0.000 0.545 118 A N 0.792 123.613 122.820 0.002 0.000 1.972 118 A HA -0.020 4.300 4.320 -0.000 0.000 0.219 118 A C 2.147 179.732 177.584 0.001 0.000 1.169 118 A CA 1.871 53.911 52.037 0.005 0.000 0.635 118 A CB -0.250 18.750 19.000 0.000 0.000 0.810 118 A HN 0.480 nan 8.150 nan 0.000 0.446 119 E N -0.343 119.849 120.200 -0.013 0.000 2.250 119 E HA 0.271 4.621 4.350 -0.000 0.000 0.192 119 E C 1.200 177.769 176.600 -0.052 0.000 0.986 119 E CA 0.158 56.542 56.400 -0.027 0.000 0.849 119 E CB -0.082 29.598 29.700 -0.033 0.000 0.797 119 E HN 0.614 nan 8.360 nan 0.000 0.482 123 E N 0.040 120.205 120.200 -0.059 0.000 2.106 123 E HA -0.010 4.340 4.350 -0.000 0.000 0.192 123 E C 1.669 178.204 176.600 -0.108 0.000 0.984 123 E CA 1.011 57.334 56.400 -0.127 0.000 0.806 123 E CB -0.310 29.245 29.700 -0.241 0.000 0.750 123 E HN 0.347 nan 8.360 nan 0.000 0.458 124 F N 1.691 121.640 119.950 -0.002 0.000 2.171 124 F HA -0.131 4.396 4.527 -0.000 0.000 0.300 124 F C 2.362 178.169 175.800 0.012 0.000 1.090 124 F CA 1.132 59.143 58.000 0.018 0.000 1.293 124 F CB -0.288 38.716 39.000 0.007 0.000 1.013 124 F HN -0.063 nan 8.300 nan 0.000 0.486 125 K N -0.090 120.415 120.400 0.176 0.000 2.057 125 K HA -0.181 4.138 4.320 -0.000 0.000 0.207 125 K C 2.391 179.015 176.600 0.039 0.000 1.049 125 K CA 1.458 57.797 56.287 0.086 0.000 0.931 125 K CB -0.274 32.258 32.500 0.053 0.000 0.714 125 K HN -0.023 nan 8.250 nan 0.000 0.440 126 K N 0.821 121.231 120.400 0.017 0.000 2.097 126 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 126 K C 2.040 178.612 176.600 -0.047 0.000 1.049 126 K CA 1.115 57.385 56.287 -0.029 0.000 0.933 126 K CB -0.538 31.938 32.500 -0.039 0.000 0.717 126 K HN 0.092 nan 8.250 nan 0.000 0.442 127 V N 0.442 120.359 119.914 0.006 0.000 2.295 127 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 127 V C 2.385 178.468 176.094 -0.017 0.000 1.049 127 V CA 2.156 64.463 62.300 0.012 0.000 1.024 127 V CB -0.423 31.489 31.823 0.148 0.000 0.648 127 V HN 0.328 nan 8.190 nan 0.000 0.447 128 V N -0.707 119.217 119.914 0.016 0.000 2.343 128 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 128 V C 1.404 177.473 176.094 -0.042 0.000 1.051 128 V CA 1.257 63.552 62.300 -0.008 0.000 1.036 128 V CB -0.546 31.285 31.823 0.013 0.000 0.654 128 V HN 0.602 nan 8.190 nan 0.000 0.451 132 E N 1.913 122.068 120.200 -0.076 0.000 2.031 132 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 132 E C 1.549 178.110 176.600 -0.065 0.000 0.994 132 E CA 1.784 58.148 56.400 -0.061 0.000 0.800 132 E CB 0.047 29.715 29.700 -0.052 0.000 0.752 132 E HN 0.425 nan 8.360 nan 0.000 0.447 133 E N 0.648 120.798 120.200 -0.083 0.000 2.085 133 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 133 E C 1.025 177.578 176.600 -0.079 0.000 0.994 133 E CA 0.327 56.677 56.400 -0.083 0.000 0.801 133 E CB -0.060 29.572 29.700 -0.113 0.000 0.743 133 E HN 0.005 nan 8.360 nan 0.000 0.453 134 R N 1.476 121.918 120.500 -0.095 0.000 2.421 134 R HA 0.082 4.422 4.340 -0.000 0.000 0.305 134 R C -0.500 175.769 176.300 -0.053 0.000 1.039 134 R CA 0.220 56.272 56.100 -0.080 0.000 1.003 134 R CB 0.301 30.543 30.300 -0.097 0.000 0.959 134 R HN -0.153 nan 8.270 nan 0.000 0.427 135 K N 2.823 123.201 120.400 -0.036 0.000 2.276 135 K HA 0.534 4.854 4.320 -0.000 0.000 0.285 135 K C 0.222 176.810 176.600 -0.020 0.000 1.062 135 K CA 0.099 56.371 56.287 -0.024 0.000 0.918 135 K CB 1.021 33.512 32.500 -0.015 0.000 1.055 135 K HN 1.044 nan 8.250 nan 0.000 0.477 136 G N -0.227 108.560 108.800 -0.020 0.000 2.465 136 G HA2 0.472 4.432 3.960 -0.000 0.000 0.681 136 G HA3 0.472 4.432 3.960 -0.000 0.000 0.681 136 G C -0.228 174.658 174.900 -0.024 0.000 1.340 136 G CA 0.038 45.128 45.100 -0.016 0.000 0.884 136 G HN 1.468 nan 8.290 nan 0.000 0.650 137 E N -0.291 119.898 120.200 -0.019 0.000 2.465 137 E HA 0.521 4.871 4.350 -0.000 0.000 0.260 137 E C 0.614 177.194 176.600 -0.033 0.000 0.980 137 E CA 0.806 57.192 56.400 -0.024 0.000 0.927 137 E CB 0.407 30.097 29.700 -0.016 0.000 0.934 137 E HN 1.419 nan 8.360 nan 0.000 0.459 138 T N 5.666 120.194 114.554 -0.043 0.000 3.150 138 T HA 0.438 4.788 4.350 -0.000 0.000 0.383 138 T C -2.490 172.175 174.700 -0.058 0.000 1.313 138 T CA -0.952 61.114 62.100 -0.057 0.000 1.235 138 T CB 0.941 69.765 68.868 -0.074 0.000 1.088 138 T HN 0.408 nan 8.240 nan 0.000 0.556 139 P HA 0.239 nan 4.420 nan 0.000 0.264 139 P C 1.148 178.412 177.300 -0.060 0.000 1.183 139 P CA 1.001 64.075 63.100 -0.043 0.000 0.763 139 P CB 0.287 31.970 31.700 -0.030 0.000 0.807 140 G N 2.773 111.538 108.800 -0.058 0.000 2.148 140 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.254 140 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.254 140 G C 1.013 175.843 174.900 -0.116 0.000 0.981 140 G CA 0.624 45.678 45.100 -0.077 0.000 0.670 140 G HN 0.678 nan 8.290 nan 0.000 0.528 141 K N 0.015 120.354 120.400 -0.101 0.000 2.147 141 K HA 0.012 4.332 4.320 -0.000 0.000 0.205 141 K C 1.819 178.362 176.600 -0.096 0.000 1.049 141 K CA 1.744 57.964 56.287 -0.111 0.000 0.936 141 K CB -0.157 32.291 32.500 -0.085 0.000 0.722 141 K HN 0.339 nan 8.250 nan 0.000 0.446 142 E N 1.254 121.413 120.200 -0.070 0.000 2.072 142 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 142 E C 1.118 177.688 176.600 -0.051 0.000 0.985 142 E CA 0.726 57.096 56.400 -0.051 0.000 0.801 142 E CB -0.099 29.580 29.700 -0.035 0.000 0.750 142 E HN 0.282 nan 8.360 nan 0.000 0.452 147 V N 1.895 121.816 119.914 0.012 0.000 2.295 147 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 147 V C 2.531 178.500 176.094 -0.209 0.000 1.049 147 V CA 2.317 64.608 62.300 -0.015 0.000 1.024 147 V CB -0.702 31.227 31.823 0.177 0.000 0.648 147 V HN 0.488 nan 8.190 nan 0.000 0.447 148 A N -0.191 122.567 122.820 -0.103 0.000 1.883 148 A HA -0.252 4.067 4.320 -0.000 0.000 0.217 148 A C 2.172 179.593 177.584 -0.272 0.000 1.186 148 A CA 2.358 54.251 52.037 -0.242 0.000 0.624 148 A CB -0.615 18.473 19.000 0.146 0.000 0.822 148 A HN 0.455 nan 8.150 nan 0.000 0.444 149 I N 0.011 120.503 120.570 -0.130 0.000 2.315 149 I HA -0.165 4.005 4.170 -0.000 0.000 0.248 149 I C 1.482 177.522 176.117 -0.129 0.000 1.117 149 I CA 1.685 62.925 61.300 -0.101 0.000 1.404 149 I CB -0.267 37.700 38.000 -0.054 0.000 1.071 149 I HN 0.261 nan 8.210 nan 0.000 0.419 150 D N 0.185 120.498 120.400 -0.145 0.000 2.117 150 D HA -0.122 4.518 4.640 -0.000 0.000 0.198 150 D C 2.258 178.451 176.300 -0.178 0.000 0.982 150 D CA 0.864 54.785 54.000 -0.131 0.000 0.828 150 D CB -0.225 40.513 40.800 -0.103 0.000 0.967 150 D HN 0.203 nan 8.370 nan 0.000 0.464 151 R N 0.449 120.760 120.500 -0.314 0.000 2.075 151 R HA 0.040 4.380 4.340 -0.000 0.000 0.232 151 R C 2.584 178.739 176.300 -0.241 0.000 1.126 151 R CA 0.255 56.144 56.100 -0.352 0.000 0.963 151 R CB -0.912 28.976 30.300 -0.686 0.000 0.858 151 R HN 0.318 nan 8.270 nan 0.000 0.435 152 I N 0.832 121.256 120.570 -0.244 0.000 2.127 152 I HA -0.299 3.871 4.170 -0.000 0.000 0.241 152 I C 2.479 178.557 176.117 -0.064 0.000 1.075 152 I CA 1.622 62.865 61.300 -0.095 0.000 1.334 152 I CB -0.460 37.506 38.000 -0.057 0.000 1.040 152 I HN 0.109 nan 8.210 nan 0.000 0.405 153 A N -0.117 122.658 122.820 -0.075 0.000 1.933 153 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 153 A C 2.233 179.789 177.584 -0.047 0.000 1.175 153 A CA 1.648 53.654 52.037 -0.052 0.000 0.628 153 A CB -0.594 18.375 19.000 -0.052 0.000 0.814 153 A HN 0.491 nan 8.150 nan 0.000 0.444 154 Q N -0.557 119.206 119.800 -0.061 0.000 2.046 154 Q HA -0.037 4.303 4.340 -0.000 0.000 0.200 154 Q C 2.081 178.059 176.000 -0.037 0.000 0.975 154 Q CA 1.357 57.131 55.803 -0.049 0.000 0.836 154 Q CB -0.297 28.405 28.738 -0.059 0.000 0.896 154 Q HN 0.671 nan 8.270 nan 0.000 0.428 155 L N -0.467 120.733 121.223 -0.038 0.000 2.079 155 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 155 L C 2.038 178.901 176.870 -0.011 0.000 1.081 155 L CA 1.136 55.966 54.840 -0.018 0.000 0.752 155 L CB -0.380 41.678 42.059 -0.002 0.000 0.896 155 L HN 0.309 nan 8.230 nan 0.000 0.433 156 G N -1.102 107.689 108.800 -0.014 0.000 3.189 156 G HA2 0.391 4.351 3.960 -0.000 0.000 0.225 156 G HA3 0.391 4.351 3.960 -0.000 0.000 0.225 156 G C 0.575 175.468 174.900 -0.011 0.000 1.159 156 G CA 0.393 45.487 45.100 -0.010 0.000 0.763 156 G HN 0.337 nan 8.290 nan 0.000 0.549 157 A N 0.000 122.811 122.820 -0.015 0.000 2.254 157 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 157 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 157 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486