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 1yxy_1_A DATA FIRST_RESID 4 DATA SEQUENCE KPTKEKLMEQ LKGGIIVSCQ ALPGEPLYSE TGGIMPLMAK AAQEAGAVGI DATA SEQUENCE RANSVRDIKE IQAITDLPII GIIKKDYPPQ EPFITATMTE VDQLAALNIA DATA SEQUENCE VIAMDCTKRD RHDGLDIASF IRQVKEKYPN QLLMADISTF DEGLVAHQAG DATA SEQUENCE IDFVGTTLSG YTPYSRQEAG PDVALIEALC KAGIAVIAEG KIHSPEEAKK DATA SEQUENCE INDLGVAGIV VGGAITRPKE IAERFIEALK 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.611 176.600 0.019 0.000 0.988 4 K CA 0.000 56.295 56.287 0.013 0.000 0.838 4 K CB 0.000 32.508 32.500 0.012 0.000 1.064 5 P HA 0.128 nan 4.420 nan 0.000 0.274 5 P C -0.083 177.241 177.300 0.040 0.000 1.231 5 P CA -0.386 62.733 63.100 0.031 0.000 0.790 5 P CB 0.776 32.496 31.700 0.034 0.000 0.951 6 T N -1.669 112.906 114.554 0.035 0.000 2.856 6 T HA 0.062 4.412 4.350 0.000 0.000 0.306 6 T C 1.213 175.949 174.700 0.059 0.000 1.062 6 T CA -0.465 61.656 62.100 0.035 0.000 1.083 6 T CB 1.036 69.918 68.868 0.024 0.000 0.984 6 T HN 0.509 nan 8.240 nan 0.000 0.542 7 K N 0.516 120.947 120.400 0.051 0.000 2.063 7 K HA -0.213 4.107 4.320 0.000 0.000 0.208 7 K C 2.248 178.907 176.600 0.097 0.000 1.048 7 K CA 1.860 58.196 56.287 0.081 0.000 0.928 7 K CB -0.181 32.302 32.500 -0.027 0.000 0.713 7 K HN 0.873 nan 8.250 nan 0.000 0.442 8 E N 0.288 120.520 120.200 0.053 0.000 2.058 8 E HA -0.215 4.135 4.350 0.000 0.000 0.194 8 E C 1.765 178.400 176.600 0.057 0.000 0.997 8 E CA 1.227 57.657 56.400 0.050 0.000 0.801 8 E CB 0.185 29.902 29.700 0.029 0.000 0.746 8 E HN 0.109 nan 8.360 nan 0.000 0.450 9 K N 0.511 120.940 120.400 0.050 0.000 2.097 9 K HA -0.147 4.173 4.320 0.000 0.000 0.206 9 K C 2.209 178.839 176.600 0.050 0.000 1.049 9 K CA 0.568 56.880 56.287 0.042 0.000 0.933 9 K CB -0.592 31.927 32.500 0.032 0.000 0.717 9 K HN 0.198 nan 8.250 nan 0.000 0.442 10 L N 0.957 122.225 121.223 0.074 0.000 2.056 10 L HA -0.048 4.292 4.340 0.000 0.000 0.207 10 L C 2.231 179.146 176.870 0.075 0.000 1.078 10 L CA 1.466 56.350 54.840 0.074 0.000 0.749 10 L CB -0.352 41.775 42.059 0.113 0.000 0.901 10 L HN 0.106 nan 8.230 nan 0.000 0.433 11 M N -0.808 118.873 119.600 0.134 0.000 2.108 11 M HA -0.252 4.228 4.480 0.000 0.000 0.261 11 M C 2.228 178.567 176.300 0.065 0.000 1.066 11 M CA 2.077 57.454 55.300 0.128 0.000 1.107 11 M CB -0.440 32.256 32.600 0.161 0.000 1.356 11 M HN 0.392 nan 8.290 nan 0.000 0.406 12 E N 0.243 120.474 120.200 0.052 0.000 2.077 12 E HA -0.305 4.045 4.350 0.000 0.000 0.193 12 E C 1.976 178.589 176.600 0.021 0.000 0.989 12 E CA 1.611 58.031 56.400 0.033 0.000 0.800 12 E CB 0.017 29.735 29.700 0.029 0.000 0.746 12 E HN 0.394 nan 8.360 nan 0.000 0.452 13 Q N 0.573 120.383 119.800 0.017 0.000 2.079 13 Q HA -0.101 4.239 4.340 0.000 0.000 0.200 13 Q C 2.011 178.006 176.000 -0.008 0.000 0.974 13 Q CA 1.574 57.378 55.803 0.003 0.000 0.840 13 Q CB -0.152 28.586 28.738 -0.000 0.000 0.898 13 Q HN 0.418 nan 8.270 nan 0.000 0.430 14 L N 0.067 121.280 121.223 -0.015 0.000 2.341 14 L HA 0.097 4.437 4.340 0.000 0.000 0.214 14 L C 1.142 178.001 176.870 -0.018 0.000 1.115 14 L CA 0.090 54.909 54.840 -0.036 0.000 0.820 14 L CB -0.312 41.695 42.059 -0.085 0.000 0.944 14 L HN 0.084 nan 8.230 nan 0.000 0.452 15 K N 1.183 121.584 120.400 0.002 0.000 2.472 15 K HA 0.072 4.393 4.320 0.000 0.000 0.280 15 K C 0.996 177.600 176.600 0.006 0.000 1.028 15 K CA 0.862 57.156 56.287 0.011 0.000 1.045 15 K CB 0.254 32.768 32.500 0.022 0.000 0.902 15 K HN 0.252 nan 8.250 nan 0.000 0.478 16 G N 2.531 111.335 108.800 0.006 0.000 2.155 16 G HA2 -0.240 3.720 3.960 0.000 0.000 0.257 16 G HA3 -0.240 3.720 3.960 0.000 0.000 0.257 16 G C 0.245 175.145 174.900 0.001 0.000 0.983 16 G CA 0.175 45.277 45.100 0.005 0.000 0.676 16 G HN 0.953 nan 8.290 nan 0.000 0.528 17 G N -1.344 107.454 108.800 -0.004 0.000 3.013 17 G HA2 0.720 4.680 3.960 0.000 0.000 0.278 17 G HA3 0.720 4.680 3.960 0.000 0.000 0.278 17 G C -0.719 174.175 174.900 -0.010 0.000 1.353 17 G CA -0.957 44.139 45.100 -0.007 0.000 1.043 17 G HN 0.390 nan 8.290 nan 0.000 0.523 18 I N 0.748 121.312 120.570 -0.010 0.000 2.406 18 I HA 0.381 4.551 4.170 0.000 0.000 0.290 18 I C -0.402 175.705 176.117 -0.017 0.000 0.999 18 I CA -0.491 60.803 61.300 -0.010 0.000 1.124 18 I CB 1.467 39.466 38.000 -0.001 0.000 1.289 18 I HN 0.256 nan 8.210 nan 0.000 0.441 19 I N 6.175 126.730 120.570 -0.025 0.000 2.365 19 I HA 0.300 4.470 4.170 0.000 0.000 0.291 19 I C -0.099 176.007 176.117 -0.018 0.000 1.004 19 I CA -0.695 60.586 61.300 -0.031 0.000 1.311 19 I CB 1.655 39.623 38.000 -0.053 0.000 1.401 19 I HN 0.143 nan 8.210 nan 0.000 0.491 20 V N 5.172 125.078 119.914 -0.013 0.000 2.370 20 V HA 0.205 4.325 4.120 0.000 0.000 0.283 20 V C 0.275 176.366 176.094 -0.004 0.000 1.023 20 V CA -0.496 61.803 62.300 -0.003 0.000 0.857 20 V CB 1.524 33.348 31.823 0.002 0.000 0.985 20 V HN 0.788 nan 8.190 nan 0.000 0.443 21 S N 4.391 120.091 115.700 0.000 0.000 2.474 21 S HA 0.212 4.682 4.470 0.000 0.000 0.276 21 S C -0.123 174.482 174.600 0.008 0.000 1.227 21 S CA -0.456 57.744 58.200 0.000 0.000 1.050 21 S CB -0.089 63.111 63.200 -0.000 0.000 0.939 21 S HN 0.836 nan 8.310 nan 0.000 0.490 22 C N 6.482 125.787 119.300 0.008 0.000 2.439 22 C HA 0.500 4.960 4.460 0.000 0.000 0.298 22 C C 0.106 175.109 174.990 0.022 0.000 1.094 22 C CA -0.792 58.234 59.018 0.014 0.000 1.609 22 C CB -1.262 26.484 27.740 0.009 0.000 1.723 22 C HN 0.820 nan 8.230 nan 0.000 0.423 23 Q N 1.237 121.055 119.800 0.029 0.000 2.377 23 Q HA 0.808 5.148 4.340 0.000 0.000 0.271 23 Q C -0.752 175.283 176.000 0.058 0.000 1.077 23 Q CA -0.403 55.425 55.803 0.042 0.000 0.820 23 Q CB 2.622 31.380 28.738 0.033 0.000 1.347 23 Q HN 0.696 nan 8.270 nan 0.000 0.444 24 A N 2.419 125.293 122.820 0.091 0.000 2.497 24 A HA 0.525 4.845 4.320 0.000 0.000 0.280 24 A C -1.632 176.055 177.584 0.172 0.000 1.065 24 A CA -0.501 51.610 52.037 0.124 0.000 0.781 24 A CB 0.664 19.749 19.000 0.142 0.000 1.289 24 A HN 0.498 nan 8.150 nan 0.000 0.415 25 L N 2.565 123.824 121.223 0.059 0.000 2.399 25 L HA 0.569 4.909 4.340 0.000 0.000 0.265 25 L C -2.166 174.515 176.870 -0.316 0.000 1.089 25 L CA -1.743 53.048 54.840 -0.080 0.000 0.802 25 L CB 0.494 42.514 42.059 -0.066 0.000 1.180 25 L HN 0.387 nan 8.230 nan 0.000 0.454 26 P HA 0.148 nan 4.420 nan 0.000 0.261 26 P C 0.654 177.746 177.300 -0.347 0.000 1.173 26 P CA 1.149 63.684 63.100 -0.941 0.000 0.760 26 P CB 0.528 31.779 31.700 -0.749 0.000 0.783 27 G N 1.939 110.631 108.800 -0.181 0.000 2.284 27 G HA2 -0.196 3.765 3.960 0.000 0.000 0.216 27 G HA3 -0.196 3.765 3.960 0.000 0.000 0.216 27 G C 0.076 174.972 174.900 -0.007 0.000 1.009 27 G CA -0.392 44.668 45.100 -0.066 0.000 0.625 27 G HN 0.540 nan 8.290 nan 0.000 0.501 28 E N 1.717 121.925 120.200 0.013 0.000 2.373 28 E HA 0.315 4.665 4.350 0.000 0.000 0.263 28 E C -1.141 175.513 176.600 0.090 0.000 1.073 28 E CA -1.251 55.180 56.400 0.052 0.000 0.894 28 E CB 1.440 31.177 29.700 0.061 0.000 1.008 28 E HN 0.166 nan 8.360 nan 0.000 0.420 29 P HA -0.131 nan 4.420 nan 0.000 0.220 29 P C 0.841 178.176 177.300 0.059 0.000 1.148 29 P CA 1.226 64.358 63.100 0.054 0.000 0.803 29 P CB 0.242 31.962 31.700 0.033 0.000 0.782 30 L N -2.302 118.962 121.223 0.067 0.000 2.628 30 L HA 0.160 4.500 4.340 0.000 0.000 0.229 30 L C 0.826 177.737 176.870 0.069 0.000 1.137 30 L CA -0.597 54.273 54.840 0.050 0.000 0.909 30 L CB -0.669 41.412 42.059 0.037 0.000 1.137 30 L HN -0.073 nan 8.230 nan 0.000 0.470 31 Y N 1.250 121.549 120.300 -0.000 0.000 2.436 31 Y HA 0.199 4.749 4.550 0.000 0.000 0.336 31 Y C 0.374 176.273 175.900 -0.002 0.000 1.049 31 Y CA -0.197 57.903 58.100 -0.000 0.000 1.294 31 Y CB 1.002 39.462 38.460 -0.001 0.000 1.179 31 Y HN -0.088 nan 8.280 nan 0.000 0.520 32 S N 4.700 119.945 115.700 -0.759 0.000 2.478 32 S HA 0.273 4.743 4.470 0.000 0.000 0.312 32 S C 0.528 174.615 174.600 -0.855 0.000 1.094 32 S CA -0.676 57.165 58.200 -0.598 0.000 1.081 32 S CB 0.969 63.997 63.200 -0.287 0.000 1.007 32 S HN 0.906 nan 8.310 nan 0.000 0.475 33 E N 2.009 121.894 120.200 -0.526 0.000 2.204 33 E HA -0.108 4.242 4.350 0.000 0.000 0.195 33 E C 1.305 177.802 176.600 -0.171 0.000 0.990 33 E CA 1.617 57.861 56.400 -0.260 0.000 0.821 33 E CB -0.010 29.669 29.700 -0.036 0.000 0.750 33 E HN 0.845 nan 8.360 nan 0.000 0.477 34 T N -2.502 111.953 114.554 -0.165 0.000 3.105 34 T HA 0.416 4.766 4.350 0.000 0.000 0.253 34 T C 0.983 175.618 174.700 -0.108 0.000 1.047 34 T CA -0.033 62.005 62.100 -0.102 0.000 0.944 34 T CB 0.467 69.293 68.868 -0.071 0.000 1.016 34 T HN 0.273 nan 8.240 nan 0.000 0.544 35 G N 1.076 109.777 108.800 -0.165 0.000 2.569 35 G HA2 0.197 4.157 3.960 0.000 0.000 0.259 35 G HA3 0.197 4.157 3.960 0.000 0.000 0.259 35 G C 0.803 175.644 174.900 -0.098 0.000 1.263 35 G CA 0.382 45.404 45.100 -0.129 0.000 0.928 35 G HN 1.674 nan 8.290 nan 0.000 0.572 36 G N -2.440 106.321 108.800 -0.064 0.000 2.176 36 G HA2 -0.145 3.815 3.960 0.000 0.000 0.253 36 G HA3 -0.145 3.815 3.960 0.000 0.000 0.253 36 G C 1.062 175.937 174.900 -0.042 0.000 0.979 36 G CA 1.074 46.145 45.100 -0.047 0.000 0.641 36 G HN 1.466 nan 8.290 nan 0.000 0.530 37 I N -0.021 120.519 120.570 -0.049 0.000 2.899 37 I HA 0.198 4.369 4.170 0.000 0.000 0.257 37 I C 2.811 178.916 176.117 -0.020 0.000 1.115 37 I CA 0.785 62.064 61.300 -0.035 0.000 1.451 37 I CB -1.264 36.711 38.000 -0.042 0.000 1.251 37 I HN 0.072 nan 8.210 nan 0.000 0.456 38 M N 1.618 121.207 119.600 -0.017 0.000 2.149 38 M HA -0.090 4.390 4.480 0.000 0.000 0.261 38 M C -0.312 175.985 176.300 -0.005 0.000 1.064 38 M CA 1.825 57.123 55.300 -0.004 0.000 1.102 38 M CB -2.322 30.281 32.600 0.006 0.000 1.369 38 M HN 0.082 nan 8.290 nan 0.000 0.408 39 P HA -0.131 nan 4.420 nan 0.000 0.218 39 P C 1.876 179.171 177.300 -0.008 0.000 1.148 39 P CA 1.277 64.371 63.100 -0.009 0.000 0.822 39 P CB -0.284 31.408 31.700 -0.012 0.000 0.784 40 L N -2.106 119.111 121.223 -0.010 0.000 2.093 40 L HA -0.120 4.221 4.340 0.000 0.000 0.208 40 L C 2.738 179.605 176.870 -0.004 0.000 1.085 40 L CA 1.154 55.989 54.840 -0.008 0.000 0.755 40 L CB -0.901 41.152 42.059 -0.010 0.000 0.904 40 L HN -0.042 nan 8.230 nan 0.000 0.435 41 M N 0.270 119.869 119.600 -0.002 0.000 2.117 41 M HA -0.137 4.343 4.480 0.000 0.000 0.262 41 M C 2.349 178.650 176.300 0.001 0.000 1.065 41 M CA 2.044 57.345 55.300 0.002 0.000 1.114 41 M CB -0.598 32.005 32.600 0.005 0.000 1.361 41 M HN 0.218 nan 8.290 nan 0.000 0.408 42 A N -0.826 121.994 122.820 -0.001 0.000 1.902 42 A HA -0.217 4.103 4.320 0.000 0.000 0.217 42 A C 2.225 179.808 177.584 -0.003 0.000 1.181 42 A CA 2.022 54.057 52.037 -0.002 0.000 0.623 42 A CB -0.732 18.266 19.000 -0.004 0.000 0.818 42 A HN 0.540 nan 8.150 nan 0.000 0.443 43 K N -0.241 120.157 120.400 -0.003 0.000 2.032 43 K HA -0.128 4.192 4.320 0.000 0.000 0.209 43 K C 2.155 178.753 176.600 -0.002 0.000 1.048 43 K CA 1.333 57.618 56.287 -0.003 0.000 0.927 43 K CB -0.360 32.138 32.500 -0.004 0.000 0.712 43 K HN 0.366 nan 8.250 nan 0.000 0.441 44 A N 1.001 123.821 122.820 -0.001 0.000 1.883 44 A HA -0.167 4.153 4.320 0.000 0.000 0.217 44 A C 2.345 179.931 177.584 0.002 0.000 1.186 44 A CA 2.086 54.123 52.037 0.001 0.000 0.624 44 A CB -0.979 18.022 19.000 0.003 0.000 0.822 44 A HN 0.505 nan 8.150 nan 0.000 0.444 45 A N -0.980 121.841 122.820 0.002 0.000 1.883 45 A HA -0.252 4.068 4.320 0.000 0.000 0.217 45 A C 2.241 179.824 177.584 -0.000 0.000 1.186 45 A CA 1.891 53.929 52.037 0.002 0.000 0.624 45 A CB -0.652 18.349 19.000 0.000 0.000 0.822 45 A HN 0.665 nan 8.150 nan 0.000 0.444 46 Q N -0.397 119.402 119.800 -0.002 0.000 2.050 46 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 46 Q C 1.904 177.903 176.000 -0.001 0.000 0.980 46 Q CA 1.883 57.684 55.803 -0.003 0.000 0.840 46 Q CB -0.182 28.554 28.738 -0.004 0.000 0.898 46 Q HN 0.791 nan 8.270 nan 0.000 0.424 47 E N -0.236 119.964 120.200 -0.001 0.000 2.204 47 E HA -0.152 4.198 4.350 0.000 0.000 0.195 47 E C 1.734 178.334 176.600 0.001 0.000 0.990 47 E CA 0.751 57.151 56.400 0.000 0.000 0.821 47 E CB -0.038 29.662 29.700 0.000 0.000 0.750 47 E HN 0.435 nan 8.360 nan 0.000 0.477 48 A N 0.319 123.141 122.820 0.002 0.000 2.119 48 A HA 0.118 4.438 4.320 0.000 0.000 0.217 48 A C 1.781 179.367 177.584 0.003 0.000 1.153 48 A CA 1.129 53.169 52.037 0.004 0.000 0.692 48 A CB -0.164 18.840 19.000 0.006 0.000 0.799 48 A HN 0.352 nan 8.150 nan 0.000 0.458 49 G N -2.347 106.454 108.800 0.001 0.000 2.141 49 G HA2 0.214 4.175 3.960 0.000 0.000 0.164 49 G HA3 0.214 4.175 3.960 0.000 0.000 0.164 49 G C 0.322 175.221 174.900 -0.002 0.000 1.009 49 G CA 0.125 45.225 45.100 0.000 0.000 0.677 49 G HN 1.454 nan 8.290 nan 0.000 0.508 50 A N -0.230 122.588 122.820 -0.003 0.000 2.466 50 A HA 0.636 4.956 4.320 0.000 0.000 0.238 50 A C 1.748 179.326 177.584 -0.010 0.000 1.074 50 A CA 0.848 52.881 52.037 -0.006 0.000 0.774 50 A CB 0.650 19.646 19.000 -0.006 0.000 1.015 50 A HN 1.615 nan 8.150 nan 0.000 0.498 51 V N -0.440 119.465 119.914 -0.015 0.000 3.660 51 V HA 0.596 4.716 4.120 0.000 0.000 0.276 51 V C 0.736 176.813 176.094 -0.028 0.000 1.317 51 V CA 0.732 63.020 62.300 -0.019 0.000 1.097 51 V CB -0.839 30.971 31.823 -0.021 0.000 0.863 51 V HN 1.551 nan 8.190 nan 0.000 0.438 52 G N -0.100 108.682 108.800 -0.031 0.000 2.559 52 G HA2 0.610 4.570 3.960 0.000 0.000 0.291 52 G HA3 0.610 4.570 3.960 0.000 0.000 0.291 52 G C -1.958 172.923 174.900 -0.032 0.000 1.424 52 G CA -0.630 44.447 45.100 -0.038 0.000 0.786 52 G HN 0.039 nan 8.290 nan 0.000 0.485 53 I N 0.243 120.793 120.570 -0.032 0.000 2.545 53 I HA 0.531 4.701 4.170 0.000 0.000 0.292 53 I C -0.059 176.041 176.117 -0.030 0.000 1.040 53 I CA -0.774 60.511 61.300 -0.024 0.000 1.068 53 I CB 2.012 40.002 38.000 -0.016 0.000 1.251 53 I HN 0.624 nan 8.210 nan 0.000 0.424 54 R N 3.974 124.459 120.500 -0.025 0.000 2.393 54 R HA 0.828 5.168 4.340 0.000 0.000 0.310 54 R C -1.102 175.190 176.300 -0.013 0.000 0.968 54 R CA -0.330 55.755 56.100 -0.025 0.000 0.867 54 R CB 1.689 31.972 30.300 -0.029 0.000 1.124 54 R HN 0.852 nan 8.270 nan 0.000 0.450 55 A N 3.328 126.142 122.820 -0.011 0.000 2.539 55 A HA 0.406 4.726 4.320 0.000 0.000 0.296 55 A C -1.620 175.966 177.584 0.004 0.000 1.073 55 A CA -0.912 51.126 52.037 0.000 0.000 0.700 55 A CB 1.883 20.884 19.000 0.001 0.000 1.296 55 A HN 0.787 nan 8.150 nan 0.000 0.405 56 N N 0.370 119.081 118.700 0.018 0.000 2.321 56 N HA 0.632 5.372 4.740 0.000 0.000 0.299 56 N C -0.584 174.949 175.510 0.038 0.000 1.048 56 N CA 0.999 54.065 53.050 0.026 0.000 0.836 56 N CB 1.361 39.870 38.487 0.037 0.000 1.269 56 N HN 2.167 nan 8.380 nan 0.000 0.486 57 S N 0.308 116.031 115.700 0.038 0.000 3.114 57 S HA -0.147 4.323 4.470 0.000 0.000 0.851 57 S C 0.468 175.087 174.600 0.032 0.000 1.015 57 S CA -0.141 58.086 58.200 0.044 0.000 1.274 57 S CB -1.371 61.866 63.200 0.063 0.000 0.901 57 S HN 0.402 nan 8.310 nan 0.000 0.248 58 V N 3.892 123.825 119.914 0.031 0.000 2.332 58 V HA -0.203 3.917 4.120 0.000 0.000 0.248 58 V C 2.905 179.010 176.094 0.019 0.000 1.055 58 V CA 2.524 64.837 62.300 0.021 0.000 1.038 58 V CB -1.038 30.798 31.823 0.022 0.000 0.651 58 V HN 0.913 nan 8.190 nan 0.000 0.450 59 R N 0.073 120.588 120.500 0.025 0.000 2.080 59 R HA -0.210 4.130 4.340 0.000 0.000 0.236 59 R C 2.074 178.382 176.300 0.013 0.000 1.137 59 R CA 2.366 58.477 56.100 0.019 0.000 0.943 59 R CB -0.429 29.886 30.300 0.025 0.000 0.846 59 R HN 0.498 nan 8.270 nan 0.000 0.431 60 D N 0.313 120.725 120.400 0.021 0.000 2.117 60 D HA -0.122 4.518 4.640 0.000 0.000 0.197 60 D C 1.953 178.257 176.300 0.008 0.000 0.987 60 D CA 1.194 55.203 54.000 0.015 0.000 0.829 60 D CB -0.166 40.651 40.800 0.028 0.000 0.961 60 D HN 0.310 nan 8.370 nan 0.000 0.460 61 I N 0.785 121.360 120.570 0.009 0.000 2.179 61 I HA -0.272 3.898 4.170 0.000 0.000 0.242 61 I C 2.225 178.341 176.117 -0.001 0.000 1.088 61 I CA 1.218 62.519 61.300 0.002 0.000 1.357 61 I CB -0.104 37.896 38.000 -0.000 0.000 1.051 61 I HN -0.050 nan 8.210 nan 0.000 0.409 62 K N 0.504 120.904 120.400 0.001 0.000 2.057 62 K HA -0.194 4.127 4.320 0.000 0.000 0.207 62 K C 2.015 178.613 176.600 -0.003 0.000 1.049 62 K CA 1.447 57.733 56.287 -0.001 0.000 0.931 62 K CB -0.175 32.325 32.500 0.001 0.000 0.714 62 K HN 0.383 nan 8.250 nan 0.000 0.440 63 E N 0.679 120.876 120.200 -0.004 0.000 2.110 63 E HA -0.163 4.188 4.350 0.000 0.000 0.193 63 E C 2.065 178.661 176.600 -0.007 0.000 0.988 63 E CA 0.958 57.353 56.400 -0.007 0.000 0.804 63 E CB -0.097 29.596 29.700 -0.011 0.000 0.745 63 E HN 0.303 nan 8.360 nan 0.000 0.458 64 I N 1.126 121.693 120.570 -0.005 0.000 2.252 64 I HA -0.280 3.890 4.170 0.000 0.000 0.245 64 I C 2.451 178.565 176.117 -0.006 0.000 1.102 64 I CA 1.106 62.402 61.300 -0.006 0.000 1.385 64 I CB -0.205 37.792 38.000 -0.005 0.000 1.064 64 I HN 0.078 nan 8.210 nan 0.000 0.414 65 Q N 0.543 120.340 119.800 -0.006 0.000 2.181 65 Q HA -0.210 4.130 4.340 0.000 0.000 0.205 65 Q C 2.354 178.351 176.000 -0.005 0.000 0.980 65 Q CA 1.653 57.452 55.803 -0.006 0.000 0.862 65 Q CB -0.272 28.462 28.738 -0.006 0.000 0.905 65 Q HN 0.592 nan 8.270 nan 0.000 0.429 66 A N 0.709 123.526 122.820 -0.005 0.000 2.067 66 A HA -0.119 4.201 4.320 0.000 0.000 0.219 66 A C 1.798 179.379 177.584 -0.005 0.000 1.158 66 A CA 1.241 53.275 52.037 -0.005 0.000 0.661 66 A CB -0.231 18.765 19.000 -0.006 0.000 0.801 66 A HN 0.488 nan 8.150 nan 0.000 0.452 67 I N -5.639 114.928 120.570 -0.006 0.000 4.227 67 I HA 0.337 4.508 4.170 0.000 0.000 0.334 67 I C 0.393 176.507 176.117 -0.005 0.000 1.341 67 I CA 0.236 61.533 61.300 -0.006 0.000 1.123 67 I CB 0.406 38.402 38.000 -0.006 0.000 1.097 67 I HN -0.059 nan 8.210 nan 0.000 0.399 68 T N -0.311 114.239 114.554 -0.006 0.000 2.916 68 T HA 0.378 4.728 4.350 0.000 0.000 0.305 68 T C -0.715 173.981 174.700 -0.006 0.000 1.119 68 T CA -0.411 61.686 62.100 -0.006 0.000 1.008 68 T CB 1.539 70.403 68.868 -0.006 0.000 1.129 68 T HN 0.070 nan 8.240 nan 0.000 0.480 69 D N 2.413 122.810 120.400 -0.005 0.000 2.363 69 D HA 0.250 4.890 4.640 0.000 0.000 0.214 69 D C 0.717 177.013 176.300 -0.007 0.000 1.093 69 D CA 0.072 54.069 54.000 -0.005 0.000 0.837 69 D CB 0.170 40.967 40.800 -0.003 0.000 0.948 69 D HN 0.463 nan 8.370 nan 0.000 0.507 70 L N 2.628 123.845 121.223 -0.009 0.000 2.514 70 L HA 0.095 4.435 4.340 0.000 0.000 0.280 70 L C -1.731 175.129 176.870 -0.015 0.000 1.223 70 L CA -1.133 53.700 54.840 -0.012 0.000 0.864 70 L CB -0.016 42.035 42.059 -0.014 0.000 1.118 70 L HN -0.158 nan 8.230 nan 0.000 0.494 71 P HA 0.153 nan 4.420 nan 0.000 0.271 71 P C -0.770 176.511 177.300 -0.031 0.000 1.216 71 P CA 0.144 63.230 63.100 -0.024 0.000 0.776 71 P CB 0.789 32.471 31.700 -0.029 0.000 0.881 72 I N 3.278 123.831 120.570 -0.029 0.000 2.404 72 I HA 0.345 4.515 4.170 0.000 0.000 0.293 72 I C 0.530 176.625 176.117 -0.037 0.000 0.992 72 I CA -1.003 60.279 61.300 -0.030 0.000 1.149 72 I CB 1.477 39.464 38.000 -0.021 0.000 1.315 72 I HN 0.134 nan 8.210 nan 0.000 0.446 73 I N 5.347 125.890 120.570 -0.044 0.000 2.304 73 I HA 0.370 4.540 4.170 0.000 0.000 0.291 73 I C 0.659 176.758 176.117 -0.030 0.000 1.018 73 I CA -0.060 61.214 61.300 -0.044 0.000 1.260 73 I CB 1.069 39.032 38.000 -0.062 0.000 1.390 73 I HN 0.617 nan 8.210 nan 0.000 0.475 74 G N 7.416 116.202 108.800 -0.023 0.000 2.416 74 G HA2 0.802 4.762 3.960 0.000 0.000 0.329 74 G HA3 0.802 4.762 3.960 0.000 0.000 0.329 74 G C -0.732 174.159 174.900 -0.014 0.000 1.173 74 G CA -0.522 44.568 45.100 -0.017 0.000 0.929 74 G HN 0.673 nan 8.290 nan 0.000 0.475 75 I N -1.572 118.992 120.570 -0.010 0.000 3.074 75 I HA 0.742 4.912 4.170 0.000 0.000 0.310 75 I C -1.347 174.776 176.117 0.009 0.000 1.153 75 I CA -1.622 59.673 61.300 -0.009 0.000 0.993 75 I CB 2.684 40.664 38.000 -0.033 0.000 1.237 75 I HN 0.299 nan 8.210 nan 0.000 0.443 76 I N 2.679 123.262 120.570 0.022 0.000 2.439 76 I HA 0.354 4.524 4.170 0.000 0.000 0.283 76 I C -0.586 175.571 176.117 0.066 0.000 1.023 76 I CA -0.542 60.787 61.300 0.049 0.000 1.100 76 I CB 1.837 39.875 38.000 0.064 0.000 1.238 76 I HN 0.512 nan 8.210 nan 0.000 0.445 77 K N 6.519 126.970 120.400 0.086 0.000 2.316 77 K HA 0.423 4.743 4.320 0.000 0.000 0.289 77 K C -0.482 176.236 176.600 0.197 0.000 1.070 77 K CA -0.280 56.113 56.287 0.176 0.000 0.928 77 K CB 0.981 33.631 32.500 0.250 0.000 1.039 77 K HN 0.407 nan 8.250 nan 0.000 0.480 78 K N 2.946 123.491 120.400 0.242 0.000 2.571 78 K HA 0.139 4.459 4.320 0.000 0.000 0.252 78 K C -1.566 175.121 176.600 0.145 0.000 0.956 78 K CA -0.724 55.637 56.287 0.123 0.000 0.822 78 K CB 1.319 33.863 32.500 0.073 0.000 1.286 78 K HN 0.372 nan 8.250 nan 0.000 0.439 79 D N 2.470 122.857 120.400 -0.022 0.000 2.389 79 D HA 0.098 4.738 4.640 0.000 0.000 0.247 79 D C -0.842 175.312 176.300 -0.243 0.000 1.128 79 D CA 0.637 54.613 54.000 -0.040 0.000 0.884 79 D CB 0.412 41.141 40.800 -0.118 0.000 1.194 79 D HN 0.367 nan 8.370 nan 0.000 0.441 80 Y N 1.901 122.147 120.300 -0.092 0.000 2.748 80 Y HA 0.226 4.776 4.550 0.000 0.000 0.359 80 Y C -1.980 173.812 175.900 -0.179 0.000 1.030 80 Y CA -1.898 56.034 58.100 -0.279 0.000 1.169 80 Y CB 1.267 39.487 38.460 -0.400 0.000 1.127 80 Y HN 0.164 nan 8.280 nan 0.000 0.644 81 P HA 0.087 nan 4.420 nan 0.000 0.272 81 P C -2.089 175.303 177.300 0.153 0.000 1.230 81 P CA -1.273 61.857 63.100 0.050 0.000 0.788 81 P CB 1.264 32.963 31.700 -0.001 0.000 0.949 82 P HA 0.031 nan 4.420 nan 0.000 0.245 82 P C 0.192 177.554 177.300 0.103 0.000 1.206 82 P CA 0.635 63.792 63.100 0.096 0.000 0.781 82 P CB 0.435 32.181 31.700 0.077 0.000 0.994 83 Q N 0.318 120.208 119.800 0.150 0.000 2.492 83 Q HA 0.048 4.388 4.340 0.000 0.000 0.238 83 Q C 1.575 177.652 176.000 0.129 0.000 1.045 83 Q CA 0.426 56.310 55.803 0.134 0.000 0.934 83 Q CB 0.442 29.273 28.738 0.155 0.000 1.276 83 Q HN 0.009 nan 8.270 nan 0.000 0.521 84 E N 0.442 120.719 120.200 0.128 0.000 2.086 84 E HA 0.065 4.415 4.350 0.000 0.000 0.190 84 E C -1.469 175.261 176.600 0.216 0.000 0.975 84 E CA 0.388 56.878 56.400 0.150 0.000 0.813 84 E CB -1.343 28.445 29.700 0.146 0.000 0.768 84 E HN 0.517 nan 8.360 nan 0.000 0.457 85 P HA -0.070 nan 4.420 nan 0.000 0.266 85 P C 0.066 177.528 177.300 0.270 0.000 1.195 85 P CA 0.494 63.695 63.100 0.169 0.000 0.768 85 P CB 0.095 31.832 31.700 0.062 0.000 0.838 86 F N 0.084 120.064 119.950 0.050 0.000 2.925 86 F HA 0.444 4.971 4.527 0.000 0.000 0.359 86 F C 0.042 175.874 175.800 0.053 0.000 1.038 86 F CA -0.370 57.668 58.000 0.063 0.000 1.130 86 F CB -0.123 38.896 39.000 0.032 0.000 1.093 86 F HN -0.043 nan 8.300 nan 0.000 0.561 87 I N 3.542 123.803 120.570 -0.516 0.000 2.308 87 I HA 0.164 4.334 4.170 0.000 0.000 0.293 87 I C 0.149 176.196 176.117 -0.117 0.000 1.078 87 I CA -0.215 60.867 61.300 -0.364 0.000 1.292 87 I CB 0.125 37.868 38.000 -0.429 0.000 1.423 87 I HN 0.263 nan 8.210 nan 0.000 0.493 88 T N 4.310 118.849 114.554 -0.025 0.000 3.506 88 T HA -0.222 4.129 4.350 0.000 0.000 0.407 88 T C 1.184 175.897 174.700 0.022 0.000 0.766 88 T CA 0.634 62.755 62.100 0.035 0.000 2.070 88 T CB -0.776 68.118 68.868 0.044 0.000 1.712 88 T HN 0.855 nan 8.240 nan 0.000 0.692 89 A N 0.605 123.418 122.820 -0.013 0.000 1.968 89 A HA 0.319 4.639 4.320 0.000 0.000 0.217 89 A C 1.594 178.953 177.584 -0.374 0.000 1.169 89 A CA 1.488 53.438 52.037 -0.145 0.000 0.638 89 A CB 0.079 19.048 19.000 -0.052 0.000 0.812 89 A HN 1.069 nan 8.150 nan 0.000 0.446 90 T N -6.135 108.220 114.554 -0.331 0.000 2.864 90 T HA 0.462 4.812 4.350 0.000 0.000 0.289 90 T C 0.618 175.351 174.700 0.054 0.000 1.082 90 T CA -0.006 61.889 62.100 -0.343 0.000 1.009 90 T CB 1.086 69.654 68.868 -0.500 0.000 1.234 90 T HN -0.028 nan 8.240 nan 0.000 0.526 91 M N 1.113 120.837 119.600 0.205 0.000 2.267 91 M HA 0.007 4.487 4.480 0.000 0.000 0.263 91 M C 1.981 178.393 176.300 0.187 0.000 1.063 91 M CA 1.940 57.431 55.300 0.317 0.000 1.090 91 M CB -1.353 31.423 32.600 0.293 0.000 1.392 91 M HN 0.869 nan 8.290 nan 0.000 0.422 92 T N 0.123 114.750 114.554 0.121 0.000 2.684 92 T HA -0.162 4.188 4.350 0.000 0.000 0.267 92 T C 1.575 176.346 174.700 0.118 0.000 1.036 92 T CA 1.885 64.057 62.100 0.120 0.000 1.148 92 T CB -0.244 68.703 68.868 0.132 0.000 0.863 92 T HN 0.415 nan 8.240 nan 0.000 0.436 93 E N 0.558 120.829 120.200 0.118 0.000 2.072 93 E HA -0.031 4.320 4.350 0.000 0.000 0.191 93 E C 2.374 179.022 176.600 0.079 0.000 0.985 93 E CA 0.463 56.925 56.400 0.103 0.000 0.801 93 E CB -0.668 29.097 29.700 0.109 0.000 0.750 93 E HN 0.233 nan 8.360 nan 0.000 0.452 94 V N 1.888 121.868 119.914 0.110 0.000 2.287 94 V HA -0.301 3.820 4.120 0.000 0.000 0.248 94 V C 1.551 177.635 176.094 -0.016 0.000 1.053 94 V CA 2.139 64.477 62.300 0.062 0.000 1.027 94 V CB -0.563 31.339 31.823 0.133 0.000 0.646 94 V HN 0.243 nan 8.190 nan 0.000 0.447 95 D N -0.288 120.162 120.400 0.083 0.000 2.104 95 D HA -0.208 4.432 4.640 0.000 0.000 0.194 95 D C 2.333 178.637 176.300 0.007 0.000 0.994 95 D CA 1.453 55.507 54.000 0.090 0.000 0.830 95 D CB -0.326 40.573 40.800 0.165 0.000 0.959 95 D HN 0.553 nan 8.370 nan 0.000 0.452 96 Q N -0.083 119.733 119.800 0.025 0.000 2.124 96 Q HA -0.056 4.284 4.340 0.000 0.000 0.202 96 Q C 2.511 178.498 176.000 -0.022 0.000 0.977 96 Q CA 0.698 56.510 55.803 0.014 0.000 0.850 96 Q CB -0.072 28.687 28.738 0.034 0.000 0.901 96 Q HN 0.308 nan 8.270 nan 0.000 0.429 97 L N -0.029 121.168 121.223 -0.042 0.000 2.109 97 L HA -0.115 4.225 4.340 0.000 0.000 0.207 97 L C 2.481 179.275 176.870 -0.126 0.000 1.086 97 L CA 0.743 55.544 54.840 -0.065 0.000 0.760 97 L CB -0.529 41.498 42.059 -0.054 0.000 0.910 97 L HN 0.202 nan 8.230 nan 0.000 0.437 98 A N 0.204 122.884 122.820 -0.233 0.000 1.940 98 A HA -0.179 4.142 4.320 0.000 0.000 0.219 98 A C 2.439 179.917 177.584 -0.176 0.000 1.176 98 A CA 1.707 53.530 52.037 -0.357 0.000 0.631 98 A CB -0.627 17.855 19.000 -0.864 0.000 0.814 98 A HN 0.396 nan 8.150 nan 0.000 0.446 99 A N -0.750 122.011 122.820 -0.098 0.000 2.168 99 A HA 0.195 4.515 4.320 0.000 0.000 0.215 99 A C 1.858 179.424 177.584 -0.029 0.000 1.152 99 A CA 0.933 52.948 52.037 -0.036 0.000 0.716 99 A CB -0.437 18.560 19.000 -0.005 0.000 0.794 99 A HN 0.475 nan 8.150 nan 0.000 0.465 100 L N -1.363 119.836 121.223 -0.041 0.000 2.558 100 L HA 0.038 4.379 4.340 0.000 0.000 0.225 100 L C 0.750 177.603 176.870 -0.027 0.000 1.128 100 L CA 0.267 55.091 54.840 -0.027 0.000 0.868 100 L CB -0.388 41.655 42.059 -0.025 0.000 1.006 100 L HN 0.493 nan 8.230 nan 0.000 0.454 101 N N 1.373 120.050 118.700 -0.038 0.000 2.727 101 N HA -0.204 4.536 4.740 0.000 0.000 0.251 101 N C -0.433 175.062 175.510 -0.025 0.000 1.040 101 N CA 0.510 53.542 53.050 -0.029 0.000 0.712 101 N CB -1.123 37.355 38.487 -0.015 0.000 0.912 101 N HN 0.549 nan 8.380 nan 0.000 0.545 102 I N -3.831 116.718 120.570 -0.034 0.000 2.707 102 I HA 0.737 4.908 4.170 0.000 0.000 0.309 102 I C 1.465 177.570 176.117 -0.020 0.000 1.001 102 I CA -0.543 60.742 61.300 -0.025 0.000 1.129 102 I CB 1.519 39.502 38.000 -0.028 0.000 1.308 102 I HN -0.030 nan 8.210 nan 0.000 0.466 103 A N 3.683 126.496 122.820 -0.011 0.000 1.902 103 A HA 0.162 4.482 4.320 0.000 0.000 0.217 103 A C 0.947 178.544 177.584 0.020 0.000 1.181 103 A CA 1.304 53.344 52.037 0.005 0.000 0.623 103 A CB -0.379 18.621 19.000 -0.001 0.000 0.818 103 A HN 0.547 nan 8.150 nan 0.000 0.443 104 V N 0.020 119.936 119.914 0.004 0.000 2.686 104 V HA 0.381 4.501 4.120 0.000 0.000 0.306 104 V C -0.889 175.205 176.094 0.001 0.000 1.065 104 V CA -0.461 61.854 62.300 0.025 0.000 0.894 104 V CB 1.853 33.682 31.823 0.011 0.000 1.004 104 V HN 0.331 nan 8.190 nan 0.000 0.424 105 I N 3.838 124.412 120.570 0.005 0.000 2.321 105 I HA 0.675 4.845 4.170 0.000 0.000 0.291 105 I C 0.539 176.667 176.117 0.019 0.000 0.998 105 I CA -0.245 61.051 61.300 -0.007 0.000 1.227 105 I CB 1.596 39.577 38.000 -0.033 0.000 1.368 105 I HN 0.742 nan 8.210 nan 0.000 0.466 106 A N 8.767 131.593 122.820 0.011 0.000 2.312 106 A HA 0.963 5.283 4.320 0.000 0.000 0.328 106 A C -0.308 177.286 177.584 0.018 0.000 1.158 106 A CA -0.538 51.510 52.037 0.018 0.000 0.821 106 A CB 1.189 20.188 19.000 -0.003 0.000 1.170 106 A HN 0.811 nan 8.150 nan 0.000 0.490 107 M N 1.022 120.641 119.600 0.033 0.000 2.465 107 M HA 0.404 4.884 4.480 0.000 0.000 0.284 107 M C -1.552 174.767 176.300 0.032 0.000 1.212 107 M CA -0.777 54.550 55.300 0.045 0.000 0.910 107 M CB 1.795 34.475 32.600 0.134 0.000 1.725 107 M HN 0.570 nan 8.290 nan 0.000 0.477 108 D N 1.669 122.066 120.400 -0.006 0.000 2.412 108 D HA 0.132 4.773 4.640 0.000 0.000 0.257 108 D C -0.538 175.790 176.300 0.048 0.000 1.217 108 D CA 0.201 54.195 54.000 -0.010 0.000 0.897 108 D CB 0.631 41.399 40.800 -0.054 0.000 1.132 108 D HN 0.727 nan 8.370 nan 0.000 0.493 109 C N 4.112 123.449 119.300 0.062 0.000 2.741 109 C HA 0.163 4.624 4.460 0.000 0.000 0.267 109 C C 0.901 175.939 174.990 0.081 0.000 1.549 109 C CA -0.467 58.601 59.018 0.083 0.000 1.772 109 C CB -1.321 26.470 27.740 0.085 0.000 2.962 109 C HN 0.684 nan 8.230 nan 0.000 0.514 110 T N -1.218 113.390 114.554 0.090 0.000 2.766 110 T HA 0.127 4.477 4.350 0.000 0.000 0.295 110 T C 1.085 175.847 174.700 0.103 0.000 1.024 110 T CA -0.233 61.947 62.100 0.133 0.000 1.018 110 T CB 0.660 69.642 68.868 0.191 0.000 1.002 110 T HN 0.648 nan 8.240 nan 0.000 0.532 111 K N -0.131 120.329 120.400 0.099 0.000 2.525 111 K HA 0.067 4.387 4.320 0.000 0.000 0.192 111 K C 0.600 177.204 176.600 0.007 0.000 1.029 111 K CA -0.110 56.185 56.287 0.012 0.000 1.029 111 K CB 0.031 32.482 32.500 -0.081 0.000 0.814 111 K HN 0.422 nan 8.250 nan 0.000 0.503 112 R N 1.870 122.413 120.500 0.071 0.000 2.694 112 R HA 0.052 4.392 4.340 0.000 0.000 0.268 112 R C -0.540 175.785 176.300 0.042 0.000 1.061 112 R CA -0.554 55.592 56.100 0.076 0.000 1.133 112 R CB 0.245 30.633 30.300 0.146 0.000 1.020 112 R HN 0.140 nan 8.270 nan 0.000 0.475 113 D N 2.113 122.534 120.400 0.035 0.000 2.533 113 D HA -0.035 4.606 4.640 0.000 0.000 0.236 113 D C 0.130 176.442 176.300 0.021 0.000 1.137 113 D CA 0.811 54.822 54.000 0.019 0.000 0.867 113 D CB 0.499 41.313 40.800 0.023 0.000 1.170 113 D HN 0.154 nan 8.370 nan 0.000 0.474 114 R N 1.355 121.848 120.500 -0.012 0.000 2.428 114 R HA 0.148 4.488 4.340 0.000 0.000 0.294 114 R C 0.988 177.278 176.300 -0.018 0.000 1.000 114 R CA -0.660 55.417 56.100 -0.038 0.000 0.960 114 R CB 0.902 31.132 30.300 -0.117 0.000 1.076 114 R HN 0.528 nan 8.270 nan 0.000 0.475 115 H N 1.701 120.717 119.070 -0.090 0.000 2.387 115 H HA -0.160 4.396 4.556 0.000 0.000 0.299 115 H C 1.160 176.436 175.328 -0.087 0.000 1.099 115 H CA 2.440 58.452 56.048 -0.060 0.000 1.315 115 H CB 0.252 29.991 29.762 -0.037 0.000 1.380 115 H HN 0.693 nan 8.280 nan 0.000 0.513 116 D N -1.338 118.985 120.400 -0.130 0.000 2.349 116 D HA 0.062 4.702 4.640 0.000 0.000 0.224 116 D C 1.742 177.970 176.300 -0.120 0.000 1.029 116 D CA 0.788 54.699 54.000 -0.147 0.000 0.879 116 D CB -0.539 40.169 40.800 -0.152 0.000 0.906 116 D HN 0.536 nan 8.370 nan 0.000 0.528 117 G N -0.057 108.675 108.800 -0.113 0.000 2.184 117 G HA2 -0.293 3.667 3.960 0.000 0.000 0.264 117 G HA3 -0.293 3.667 3.960 0.000 0.000 0.264 117 G C 0.159 175.030 174.900 -0.047 0.000 0.975 117 G CA 0.435 45.489 45.100 -0.076 0.000 0.642 117 G HN 0.430 nan 8.290 nan 0.000 0.536 118 L N 1.944 123.138 121.223 -0.047 0.000 2.436 118 L HA 0.374 4.714 4.340 0.000 0.000 0.265 118 L C 0.934 177.802 176.870 -0.002 0.000 1.168 118 L CA -0.573 54.263 54.840 -0.006 0.000 0.815 118 L CB 0.494 42.575 42.059 0.038 0.000 1.109 118 L HN 0.426 nan 8.230 nan 0.000 0.462 119 D N 1.392 121.803 120.400 0.019 0.000 2.339 119 D HA -0.020 4.620 4.640 0.000 0.000 0.245 119 D C 0.994 177.328 176.300 0.058 0.000 1.115 119 D CA -0.538 53.476 54.000 0.023 0.000 0.917 119 D CB 1.920 42.730 40.800 0.016 0.000 1.192 119 D HN 0.379 nan 8.370 nan 0.000 0.428 120 I N 2.218 122.822 120.570 0.057 0.000 2.264 120 I HA -0.216 3.954 4.170 0.000 0.000 0.248 120 I C 2.367 178.555 176.117 0.119 0.000 1.111 120 I CA 1.713 63.075 61.300 0.104 0.000 1.382 120 I CB -0.691 37.357 38.000 0.080 0.000 1.060 120 I HN 0.625 nan 8.210 nan 0.000 0.418 121 A N -0.863 121.996 122.820 0.065 0.000 1.902 121 A HA -0.201 4.119 4.320 0.000 0.000 0.217 121 A C 2.443 180.052 177.584 0.041 0.000 1.181 121 A CA 2.173 54.234 52.037 0.039 0.000 0.623 121 A CB -1.084 17.925 19.000 0.015 0.000 0.818 121 A HN 0.488 nan 8.150 nan 0.000 0.443 122 S N -1.215 114.521 115.700 0.059 0.000 2.368 122 S HA -0.110 4.360 4.470 0.000 0.000 0.225 122 S C 1.656 176.314 174.600 0.096 0.000 1.030 122 S CA 1.387 59.623 58.200 0.058 0.000 0.999 122 S CB -0.476 62.759 63.200 0.058 0.000 0.844 122 S HN 0.623 nan 8.310 nan 0.000 0.459 123 F N 2.342 122.284 119.950 -0.013 0.000 2.102 123 F HA -0.034 4.493 4.527 0.000 0.000 0.298 123 F C 1.824 177.622 175.800 -0.003 0.000 1.105 123 F CA 0.926 58.921 58.000 -0.009 0.000 1.239 123 F CB -0.503 38.492 39.000 -0.008 0.000 0.991 123 F HN 0.107 nan 8.300 nan 0.000 0.474 124 I N 0.190 120.726 120.570 -0.057 0.000 2.163 124 I HA -0.344 3.826 4.170 0.000 0.000 0.243 124 I C 2.563 178.582 176.117 -0.165 0.000 1.085 124 I CA 1.540 62.749 61.300 -0.151 0.000 1.347 124 I CB -0.524 37.452 38.000 -0.040 0.000 1.044 124 I HN 0.077 nan 8.210 nan 0.000 0.408 125 R N 0.281 120.722 120.500 -0.099 0.000 2.096 125 R HA -0.192 4.148 4.340 0.000 0.000 0.235 125 R C 2.329 178.561 176.300 -0.113 0.000 1.127 125 R CA 1.317 57.364 56.100 -0.089 0.000 0.968 125 R CB -0.354 29.914 30.300 -0.054 0.000 0.861 125 R HN 0.513 nan 8.270 nan 0.000 0.440 126 Q N 0.099 119.820 119.800 -0.132 0.000 2.084 126 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 126 Q C 2.240 178.118 176.000 -0.203 0.000 0.978 126 Q CA 1.585 57.303 55.803 -0.142 0.000 0.844 126 Q CB 0.005 28.687 28.738 -0.094 0.000 0.898 126 Q HN 0.188 nan 8.270 nan 0.000 0.426 127 V N 1.205 120.924 119.914 -0.325 0.000 2.343 127 V HA -0.237 3.883 4.120 0.000 0.000 0.247 127 V C 2.211 178.252 176.094 -0.088 0.000 1.051 127 V CA 1.498 63.658 62.300 -0.233 0.000 1.036 127 V CB -0.425 31.175 31.823 -0.371 0.000 0.654 127 V HN 0.235 nan 8.190 nan 0.000 0.451 128 K N -0.051 120.283 120.400 -0.111 0.000 2.097 128 K HA -0.190 4.130 4.320 0.000 0.000 0.206 128 K C 2.164 178.723 176.600 -0.068 0.000 1.049 128 K CA 1.441 57.688 56.287 -0.067 0.000 0.933 128 K CB -0.208 32.244 32.500 -0.080 0.000 0.717 128 K HN 0.479 nan 8.250 nan 0.000 0.442 129 E N 1.286 121.428 120.200 -0.096 0.000 2.106 129 E HA -0.144 4.206 4.350 0.000 0.000 0.192 129 E C 1.906 178.421 176.600 -0.141 0.000 0.984 129 E CA 1.457 57.797 56.400 -0.099 0.000 0.806 129 E CB 0.058 29.702 29.700 -0.093 0.000 0.750 129 E HN 0.177 nan 8.360 nan 0.000 0.458 130 K N -1.311 118.961 120.400 -0.212 0.000 2.076 130 K HA -0.071 4.250 4.320 0.000 0.000 0.204 130 K C -0.144 176.132 176.600 -0.539 0.000 1.051 130 K CA 0.842 56.876 56.287 -0.423 0.000 0.949 130 K CB 0.111 32.267 32.500 -0.573 0.000 0.726 130 K HN 0.124 nan 8.250 nan 0.000 0.443 131 Y N 0.512 120.776 120.300 -0.060 0.000 2.658 131 Y HA 0.271 4.821 4.550 0.000 0.000 0.362 131 Y C -2.052 173.818 175.900 -0.049 0.000 1.017 131 Y CA -2.503 55.569 58.100 -0.048 0.000 1.134 131 Y CB 1.313 39.746 38.460 -0.046 0.000 1.144 131 Y HN 0.131 nan 8.280 nan 0.000 0.655 132 P HA -0.151 nan 4.420 nan 0.000 0.219 132 P C 0.504 177.820 177.300 0.027 0.000 1.146 132 P CA 1.451 64.561 63.100 0.017 0.000 0.808 132 P CB 0.530 32.225 31.700 -0.008 0.000 0.779 133 N N -0.578 118.153 118.700 0.051 0.000 2.398 133 N HA -0.017 4.724 4.740 0.000 0.000 0.188 133 N C 0.655 176.185 175.510 0.034 0.000 1.122 133 N CA 0.303 53.376 53.050 0.037 0.000 0.866 133 N CB 0.089 38.599 38.487 0.039 0.000 0.970 133 N HN 0.258 nan 8.380 nan 0.000 0.462 134 Q N 1.258 121.084 119.800 0.043 0.000 2.314 134 Q HA 0.334 4.674 4.340 0.000 0.000 0.259 134 Q C -0.759 175.251 176.000 0.017 0.000 0.951 134 Q CA -0.328 55.484 55.803 0.015 0.000 0.909 134 Q CB 0.820 29.544 28.738 -0.023 0.000 1.236 134 Q HN 0.123 nan 8.270 nan 0.000 0.444 135 L N 4.797 126.041 121.223 0.035 0.000 2.426 135 L HA 0.324 4.664 4.340 0.000 0.000 0.271 135 L C -0.329 176.590 176.870 0.082 0.000 1.169 135 L CA -0.129 54.753 54.840 0.069 0.000 0.836 135 L CB 0.275 42.432 42.059 0.165 0.000 1.112 135 L HN 0.555 nan 8.230 nan 0.000 0.465 136 L N 3.916 125.189 121.223 0.083 0.000 2.370 136 L HA 0.623 4.963 4.340 0.000 0.000 0.266 136 L C -0.485 176.482 176.870 0.162 0.000 1.002 136 L CA -0.454 54.435 54.840 0.081 0.000 0.818 136 L CB 2.213 44.282 42.059 0.016 0.000 1.325 136 L HN 0.619 nan 8.230 nan 0.000 0.418 137 M N 2.203 121.890 119.600 0.146 0.000 2.321 137 M HA 0.683 5.163 4.480 0.000 0.000 0.315 137 M C -0.983 175.378 176.300 0.100 0.000 1.052 137 M CA -0.480 54.922 55.300 0.170 0.000 0.936 137 M CB 2.005 34.684 32.600 0.132 0.000 1.639 137 M HN 0.712 nan 8.290 nan 0.000 0.433 138 A N 3.849 126.730 122.820 0.102 0.000 2.260 138 A HA 0.406 4.727 4.320 0.000 0.000 0.312 138 A C -1.061 176.562 177.584 0.066 0.000 1.321 138 A CA -0.614 51.469 52.037 0.077 0.000 0.928 138 A CB 0.066 19.109 19.000 0.072 0.000 1.158 138 A HN 0.783 nan 8.150 nan 0.000 0.542 139 D N 2.684 123.111 120.400 0.044 0.000 2.336 139 D HA 0.420 5.060 4.640 0.000 0.000 0.249 139 D C 0.140 176.465 176.300 0.042 0.000 1.213 139 D CA 0.499 54.516 54.000 0.027 0.000 0.870 139 D CB 0.665 41.455 40.800 -0.017 0.000 1.076 139 D HN 0.516 nan 8.370 nan 0.000 0.483 140 I N -1.467 119.138 120.570 0.058 0.000 3.206 140 I HA 0.514 4.684 4.170 0.000 0.000 0.313 140 I C 0.939 177.106 176.117 0.084 0.000 1.103 140 I CA -0.819 60.527 61.300 0.077 0.000 0.985 140 I CB 1.612 39.658 38.000 0.077 0.000 1.240 140 I HN 0.083 nan 8.210 nan 0.000 0.464 141 S N -1.112 114.649 115.700 0.101 0.000 2.593 141 S HA 0.319 4.789 4.470 0.000 0.000 0.235 141 S C 0.637 175.297 174.600 0.100 0.000 1.059 141 S CA 0.595 58.839 58.200 0.074 0.000 0.953 141 S CB -0.536 62.658 63.200 -0.009 0.000 0.897 141 S HN 1.084 nan 8.310 nan 0.000 0.507 142 T N -1.818 112.830 114.554 0.157 0.000 2.916 142 T HA 0.636 4.986 4.350 0.000 0.000 0.292 142 T C 0.321 175.134 174.700 0.188 0.000 1.064 142 T CA -0.705 61.508 62.100 0.188 0.000 1.011 142 T CB 0.943 69.958 68.868 0.246 0.000 1.152 142 T HN -0.026 nan 8.240 nan 0.000 0.510 143 F N 1.195 121.182 119.950 0.061 0.000 2.095 143 F HA -0.027 4.500 4.527 0.000 0.000 0.298 143 F C 2.001 177.827 175.800 0.044 0.000 1.104 143 F CA 2.135 60.161 58.000 0.042 0.000 1.232 143 F CB -0.519 38.498 39.000 0.028 0.000 0.987 143 F HN 0.831 nan 8.300 nan 0.000 0.475 144 D N -0.278 120.138 120.400 0.027 0.000 2.144 144 D HA -0.191 4.449 4.640 0.000 0.000 0.199 144 D C 2.061 178.313 176.300 -0.081 0.000 0.984 144 D CA 1.617 55.572 54.000 -0.075 0.000 0.834 144 D CB -0.116 40.700 40.800 0.027 0.000 0.955 144 D HN 0.482 nan 8.370 nan 0.000 0.465 145 E N -0.547 119.652 120.200 -0.002 0.000 2.077 145 E HA -0.114 4.236 4.350 0.000 0.000 0.193 145 E C 2.182 178.772 176.600 -0.017 0.000 0.989 145 E CA 0.955 57.366 56.400 0.019 0.000 0.800 145 E CB -0.260 29.493 29.700 0.089 0.000 0.746 145 E HN 0.403 nan 8.360 nan 0.000 0.452 146 G N 1.221 109.986 108.800 -0.059 0.000 2.421 146 G HA2 -0.238 3.722 3.960 0.000 0.000 0.216 146 G HA3 -0.238 3.722 3.960 0.000 0.000 0.216 146 G C 1.570 176.398 174.900 -0.121 0.000 1.171 146 G CA 0.494 45.547 45.100 -0.078 0.000 0.775 146 G HN 0.083 nan 8.290 nan 0.000 0.543 147 L N 0.161 121.226 121.223 -0.264 0.000 2.017 147 L HA -0.102 4.239 4.340 0.000 0.000 0.208 147 L C 3.012 179.845 176.870 -0.062 0.000 1.073 147 L CA 0.610 55.318 54.840 -0.220 0.000 0.745 147 L CB -0.670 41.185 42.059 -0.339 0.000 0.894 147 L HN 0.088 nan 8.230 nan 0.000 0.432 148 V N 0.219 120.098 119.914 -0.058 0.000 2.287 148 V HA -0.309 3.811 4.120 0.000 0.000 0.248 148 V C 2.762 178.857 176.094 0.002 0.000 1.053 148 V CA 1.925 64.214 62.300 -0.019 0.000 1.027 148 V CB -0.846 30.969 31.823 -0.013 0.000 0.646 148 V HN 0.493 nan 8.190 nan 0.000 0.447 149 A N -1.081 121.747 122.820 0.013 0.000 1.898 149 A HA -0.270 4.050 4.320 0.000 0.000 0.216 149 A C 2.259 179.852 177.584 0.016 0.000 1.181 149 A CA 1.854 53.905 52.037 0.023 0.000 0.620 149 A CB -0.854 18.169 19.000 0.039 0.000 0.819 149 A HN 0.707 nan 8.150 nan 0.000 0.442 150 H N -0.505 118.533 119.070 -0.054 0.000 2.321 150 H HA -0.109 4.447 4.556 0.000 0.000 0.300 150 H C 1.829 177.122 175.328 -0.058 0.000 1.087 150 H CA 1.851 57.862 56.048 -0.061 0.000 1.319 150 H CB -0.022 29.697 29.762 -0.072 0.000 1.379 150 H HN 0.406 nan 8.280 nan 0.000 0.501 151 Q N 0.169 119.970 119.800 0.001 0.000 2.226 151 Q HA -0.024 4.316 4.340 0.000 0.000 0.204 151 Q C 2.225 178.170 176.000 -0.091 0.000 0.975 151 Q CA 0.963 56.740 55.803 -0.044 0.000 0.866 151 Q CB -0.286 28.460 28.738 0.013 0.000 0.915 151 Q HN 0.544 nan 8.270 nan 0.000 0.440 152 A N -0.399 122.375 122.820 -0.078 0.000 2.167 152 A HA 0.289 4.609 4.320 0.000 0.000 0.214 152 A C 1.447 178.968 177.584 -0.105 0.000 1.151 152 A CA 1.135 53.130 52.037 -0.070 0.000 0.735 152 A CB -0.018 18.960 19.000 -0.036 0.000 0.802 152 A HN 0.418 nan 8.150 nan 0.000 0.467 153 G N -1.496 107.205 108.800 -0.165 0.000 2.154 153 G HA2 -0.151 3.809 3.960 0.000 0.000 0.186 153 G HA3 -0.151 3.809 3.960 0.000 0.000 0.186 153 G C 0.092 174.891 174.900 -0.168 0.000 1.000 153 G CA -0.032 44.956 45.100 -0.187 0.000 0.664 153 G HN 0.449 nan 8.290 nan 0.000 0.513 154 I N 1.414 121.901 120.570 -0.138 0.000 2.813 154 I HA 0.210 4.381 4.170 0.000 0.000 0.287 154 I C 1.363 177.393 176.117 -0.145 0.000 1.196 154 I CA 0.462 61.708 61.300 -0.091 0.000 1.421 154 I CB 0.574 38.563 38.000 -0.018 0.000 1.365 154 I HN 0.203 nan 8.210 nan 0.000 0.591 155 D N 5.375 125.676 120.400 -0.165 0.000 2.183 155 D HA -0.002 4.638 4.640 0.000 0.000 0.205 155 D C -0.322 175.601 176.300 -0.628 0.000 0.962 155 D CA 1.414 55.167 54.000 -0.413 0.000 0.849 155 D CB 0.189 40.705 40.800 -0.473 0.000 0.978 155 D HN 0.219 nan 8.370 nan 0.000 0.488 156 F N 0.136 120.103 119.950 0.028 0.000 2.576 156 F HA 0.364 4.891 4.527 0.000 0.000 0.313 156 F C -0.184 175.639 175.800 0.040 0.000 1.078 156 F CA -1.064 56.959 58.000 0.037 0.000 0.921 156 F CB 2.113 41.126 39.000 0.022 0.000 1.232 156 F HN -0.432 nan 8.300 nan 0.000 0.459 157 V N 1.850 121.906 119.914 0.236 0.000 2.417 157 V HA 0.793 4.913 4.120 0.000 0.000 0.291 157 V C 0.106 176.277 176.094 0.127 0.000 1.024 157 V CA -0.654 61.733 62.300 0.145 0.000 0.861 157 V CB 1.433 33.316 31.823 0.100 0.000 0.985 157 V HN 0.908 nan 8.190 nan 0.000 0.436 158 G N 1.644 110.502 108.800 0.096 0.000 2.420 158 G HA2 0.529 4.489 3.960 0.000 0.000 0.331 158 G HA3 0.529 4.489 3.960 0.000 0.000 0.331 158 G C 0.483 175.420 174.900 0.062 0.000 1.168 158 G CA 0.102 45.242 45.100 0.067 0.000 0.936 158 G HN 0.743 nan 8.290 nan 0.000 0.479 159 T N -1.884 112.705 114.554 0.057 0.000 3.206 159 T HA 0.065 4.415 4.350 0.000 0.000 0.253 159 T C 1.786 176.529 174.700 0.073 0.000 1.042 159 T CA 0.648 62.788 62.100 0.065 0.000 0.931 159 T CB 0.379 69.284 68.868 0.062 0.000 1.029 159 T HN 0.388 nan 8.240 nan 0.000 0.564 160 T N 1.554 116.142 114.554 0.057 0.000 2.849 160 T HA 0.097 4.447 4.350 0.000 0.000 0.270 160 T C 1.338 176.112 174.700 0.123 0.000 1.066 160 T CA 0.969 63.104 62.100 0.058 0.000 1.130 160 T CB -0.452 68.412 68.868 -0.007 0.000 0.864 160 T HN 0.496 nan 8.240 nan 0.000 0.481 161 L N 0.851 122.147 121.223 0.121 0.000 2.592 161 L HA 0.270 4.610 4.340 0.000 0.000 0.227 161 L C 1.133 178.125 176.870 0.204 0.000 1.127 161 L CA -0.292 54.663 54.840 0.191 0.000 0.884 161 L CB 0.074 42.186 42.059 0.088 0.000 1.065 161 L HN 0.106 nan 8.230 nan 0.000 0.457 162 S N 0.325 116.105 115.700 0.132 0.000 2.515 162 S HA 0.296 4.766 4.470 0.000 0.000 0.285 162 S C 1.262 175.805 174.600 -0.095 0.000 1.265 162 S CA 0.725 58.938 58.200 0.022 0.000 1.079 162 S CB 0.342 63.556 63.200 0.023 0.000 0.877 162 S HN 0.628 nan 8.310 nan 0.000 0.493 163 G N 4.266 112.934 108.800 -0.220 0.000 2.195 163 G HA2 -0.249 3.711 3.960 0.000 0.000 0.246 163 G HA3 -0.249 3.711 3.960 0.000 0.000 0.246 163 G C 0.183 174.705 174.900 -0.631 0.000 0.984 163 G CA 0.454 45.285 45.100 -0.448 0.000 0.633 163 G HN 0.775 nan 8.290 nan 0.000 0.525 164 Y N 1.570 121.834 120.300 -0.061 0.000 2.612 164 Y HA 0.463 5.013 4.550 0.001 0.000 0.250 164 Y C 1.297 177.155 175.900 -0.071 0.000 1.175 164 Y CA 0.303 58.383 58.100 -0.032 0.000 1.205 164 Y CB 0.625 39.097 38.460 0.019 0.000 1.201 164 Y HN 0.451 nan 8.280 nan 0.000 0.532 165 T N -4.300 110.182 114.554 -0.120 0.000 2.893 165 T HA 0.357 4.707 4.350 0.000 0.000 0.291 165 T C -2.399 172.075 174.700 -0.376 0.000 1.028 165 T CA -2.538 59.379 62.100 -0.304 0.000 0.995 165 T CB 2.592 71.043 68.868 -0.695 0.000 1.051 165 T HN -0.330 nan 8.240 nan 0.000 0.470 166 P HA -0.032 nan 4.420 nan 0.000 0.220 166 P C 0.788 178.052 177.300 -0.061 0.000 1.148 166 P CA 0.886 63.938 63.100 -0.079 0.000 0.803 166 P CB -0.292 31.447 31.700 0.066 0.000 0.782 167 Y N -2.116 118.198 120.300 0.024 0.000 2.457 167 Y HA 0.353 4.903 4.550 -0.000 0.000 0.263 167 Y C 0.966 176.878 175.900 0.021 0.000 1.164 167 Y CA -0.725 57.388 58.100 0.022 0.000 1.274 167 Y CB -1.087 37.390 38.460 0.028 0.000 1.097 167 Y HN -0.154 nan 8.280 nan 0.000 0.523 168 S N 1.256 116.804 115.700 -0.252 0.000 2.713 168 S HA 0.284 4.754 4.470 0.000 0.000 0.277 168 S C 0.074 174.628 174.600 -0.077 0.000 1.168 168 S CA -1.108 57.022 58.200 -0.116 0.000 0.994 168 S CB 1.027 64.115 63.200 -0.188 0.000 1.054 168 S HN 0.454 nan 8.310 nan 0.000 0.555 169 R N 0.771 121.240 120.500 -0.052 0.000 2.473 169 R HA 0.013 4.353 4.340 0.000 0.000 0.315 169 R C 0.579 176.819 176.300 -0.100 0.000 0.972 169 R CA 0.042 56.109 56.100 -0.056 0.000 1.047 169 R CB 0.164 30.439 30.300 -0.042 0.000 0.932 169 R HN 0.633 nan 8.270 nan 0.000 0.411 170 Q N 2.093 121.840 119.800 -0.089 0.000 2.354 170 Q HA -0.008 4.332 4.340 0.000 0.000 0.203 170 Q C -0.207 175.729 176.000 -0.106 0.000 0.933 170 Q CA 0.758 56.494 55.803 -0.111 0.000 0.901 170 Q CB 0.217 28.907 28.738 -0.079 0.000 1.007 170 Q HN 0.623 nan 8.270 nan 0.000 0.495 171 E N 1.114 121.266 120.200 -0.080 0.000 2.437 171 E HA 0.164 4.515 4.350 0.000 0.000 0.263 171 E C -0.333 176.218 176.600 -0.081 0.000 1.030 171 E CA 0.147 56.507 56.400 -0.067 0.000 0.934 171 E CB 0.419 30.089 29.700 -0.050 0.000 0.943 171 E HN 0.224 nan 8.360 nan 0.000 0.444 172 A N 2.085 124.868 122.820 -0.062 0.000 2.406 172 A HA 0.580 4.900 4.320 0.000 0.000 0.243 172 A C 0.748 178.288 177.584 -0.072 0.000 1.082 172 A CA 0.388 52.389 52.037 -0.059 0.000 0.786 172 A CB -0.240 18.745 19.000 -0.024 0.000 1.029 172 A HN 0.845 nan 8.150 nan 0.000 0.495 173 G N 0.127 108.864 108.800 -0.104 0.000 2.746 173 G HA2 -0.004 3.956 3.960 0.000 0.000 0.685 173 G HA3 -0.004 3.956 3.960 0.000 0.000 0.685 173 G C -2.875 171.945 174.900 -0.134 0.000 1.350 173 G CA -0.377 44.635 45.100 -0.146 0.000 0.837 173 G HN 0.893 nan 8.290 nan 0.000 0.564 174 P HA 0.237 nan 4.420 nan 0.000 0.271 174 P C -0.528 176.741 177.300 -0.052 0.000 1.218 174 P CA -0.062 62.988 63.100 -0.082 0.000 0.780 174 P CB 0.809 32.467 31.700 -0.071 0.000 0.901 175 D N 2.351 122.733 120.400 -0.030 0.000 2.608 175 D HA 0.021 4.661 4.640 0.000 0.000 0.224 175 D C 1.404 177.700 176.300 -0.006 0.000 1.123 175 D CA -0.213 53.776 54.000 -0.018 0.000 1.030 175 D CB -0.338 40.460 40.800 -0.003 0.000 1.093 175 D HN 0.043 nan 8.370 nan 0.000 0.497 176 V N 1.397 121.302 119.914 -0.016 0.000 2.490 176 V HA -0.156 3.965 4.120 0.000 0.000 0.250 176 V C 2.191 178.279 176.094 -0.010 0.000 1.061 176 V CA 1.520 63.813 62.300 -0.011 0.000 1.064 176 V CB -0.915 30.898 31.823 -0.018 0.000 0.670 176 V HN 0.345 nan 8.190 nan 0.000 0.461 177 A N 0.856 123.665 122.820 -0.018 0.000 1.902 177 A HA -0.100 4.220 4.320 0.000 0.000 0.217 177 A C 2.169 179.738 177.584 -0.024 0.000 1.181 177 A CA 2.099 54.117 52.037 -0.031 0.000 0.623 177 A CB -0.674 18.302 19.000 -0.041 0.000 0.818 177 A HN 0.591 nan 8.150 nan 0.000 0.443 178 L N 0.069 121.298 121.223 0.010 0.000 2.017 178 L HA -0.103 4.238 4.340 0.000 0.000 0.208 178 L C 2.226 179.151 176.870 0.091 0.000 1.073 178 L CA 1.769 56.650 54.840 0.068 0.000 0.745 178 L CB -0.536 41.575 42.059 0.086 0.000 0.894 178 L HN 0.433 nan 8.230 nan 0.000 0.432 179 I N -0.257 120.348 120.570 0.058 0.000 2.118 179 I HA -0.347 3.824 4.170 0.000 0.000 0.241 179 I C 2.587 178.736 176.117 0.054 0.000 1.070 179 I CA 1.960 63.295 61.300 0.057 0.000 1.327 179 I CB -0.451 37.570 38.000 0.034 0.000 1.034 179 I HN 0.440 nan 8.210 nan 0.000 0.405 180 E N 1.025 121.240 120.200 0.026 0.000 2.058 180 E HA -0.263 4.087 4.350 0.000 0.000 0.194 180 E C 2.255 178.864 176.600 0.016 0.000 0.997 180 E CA 1.425 57.832 56.400 0.012 0.000 0.801 180 E CB -0.088 29.606 29.700 -0.011 0.000 0.746 180 E HN 0.486 nan 8.360 nan 0.000 0.450 181 A N 0.888 123.703 122.820 -0.008 0.000 1.908 181 A HA -0.176 4.144 4.320 0.000 0.000 0.218 181 A C 2.210 179.922 177.584 0.213 0.000 1.181 181 A CA 1.366 53.369 52.037 -0.057 0.000 0.627 181 A CB -0.714 18.065 19.000 -0.369 0.000 0.818 181 A HN 0.325 nan 8.150 nan 0.000 0.445 182 L N -0.975 120.424 121.223 0.294 0.000 2.056 182 L HA -0.236 4.105 4.340 0.000 0.000 0.207 182 L C 2.763 179.705 176.870 0.120 0.000 1.078 182 L CA 1.226 56.221 54.840 0.259 0.000 0.749 182 L CB -0.717 41.444 42.059 0.170 0.000 0.901 182 L HN 0.493 nan 8.230 nan 0.000 0.433 183 C N 0.069 119.421 119.300 0.087 0.000 2.413 183 C HA -0.178 4.282 4.460 0.000 0.000 0.276 183 C C 2.815 177.830 174.990 0.041 0.000 1.236 183 C CA 0.846 59.895 59.018 0.052 0.000 1.735 183 C CB -0.699 27.066 27.740 0.042 0.000 2.031 183 C HN 0.425 nan 8.230 nan 0.000 0.474 184 K N 0.873 121.301 120.400 0.046 0.000 2.147 184 K HA -0.100 4.221 4.320 0.000 0.000 0.205 184 K C 2.014 178.639 176.600 0.042 0.000 1.049 184 K CA 1.478 57.785 56.287 0.033 0.000 0.936 184 K CB -0.283 32.226 32.500 0.015 0.000 0.722 184 K HN 0.495 nan 8.250 nan 0.000 0.446 185 A N 0.549 123.418 122.820 0.080 0.000 2.209 185 A HA 0.077 4.397 4.320 0.000 0.000 0.212 185 A C 1.243 178.807 177.584 -0.033 0.000 1.158 185 A CA 1.018 53.094 52.037 0.066 0.000 0.742 185 A CB -0.422 18.666 19.000 0.147 0.000 0.790 185 A HN 0.432 nan 8.150 nan 0.000 0.472 186 G N -1.060 107.720 108.800 -0.033 0.000 2.203 186 G HA2 -0.185 3.776 3.960 0.000 0.000 0.231 186 G HA3 -0.185 3.776 3.960 0.000 0.000 0.231 186 G C -0.129 174.695 174.900 -0.128 0.000 1.058 186 G CA 0.206 45.271 45.100 -0.058 0.000 0.781 186 G HN 0.449 nan 8.290 nan 0.000 0.496 187 I N 0.555 121.053 120.570 -0.121 0.000 2.460 187 I HA 0.620 4.790 4.170 0.000 0.000 0.298 187 I C 0.916 177.039 176.117 0.009 0.000 0.989 187 I CA -0.873 60.343 61.300 -0.139 0.000 1.173 187 I CB 1.997 39.889 38.000 -0.180 0.000 1.338 187 I HN 0.281 nan 8.210 nan 0.000 0.456 188 A N 6.486 129.342 122.820 0.060 0.000 2.457 188 A HA 0.442 4.762 4.320 0.000 0.000 0.298 188 A C -0.315 177.402 177.584 0.223 0.000 1.288 188 A CA -0.165 51.957 52.037 0.141 0.000 0.956 188 A CB -0.424 18.631 19.000 0.092 0.000 1.135 188 A HN 0.438 nan 8.150 nan 0.000 0.535 189 V N 4.845 124.862 119.914 0.171 0.000 2.394 189 V HA 0.289 4.409 4.120 0.000 0.000 0.282 189 V C 0.125 176.291 176.094 0.120 0.000 1.031 189 V CA -0.200 62.184 62.300 0.140 0.000 0.881 189 V CB 1.355 33.232 31.823 0.091 0.000 0.982 189 V HN 0.710 nan 8.190 nan 0.000 0.451 190 I N 4.598 125.225 120.570 0.096 0.000 2.337 190 I HA 0.464 4.634 4.170 0.000 0.000 0.285 190 I C 0.753 176.883 176.117 0.021 0.000 1.041 190 I CA -0.353 60.956 61.300 0.014 0.000 1.199 190 I CB 1.296 39.254 38.000 -0.071 0.000 1.370 190 I HN 0.692 nan 8.210 nan 0.000 0.470 191 A N 6.307 129.138 122.820 0.018 0.000 2.492 191 A HA 0.367 4.687 4.320 0.000 0.000 0.254 191 A C 0.010 177.600 177.584 0.011 0.000 1.091 191 A CA 0.231 52.281 52.037 0.020 0.000 0.768 191 A CB 0.308 19.318 19.000 0.016 0.000 1.028 191 A HN 0.800 nan 8.150 nan 0.000 0.498 192 E N 1.498 121.710 120.200 0.020 0.000 2.335 192 E HA 0.527 4.877 4.350 0.000 0.000 0.280 192 E C -0.610 176.013 176.600 0.038 0.000 0.918 192 E CA -0.074 56.338 56.400 0.019 0.000 0.765 192 E CB 1.780 31.486 29.700 0.010 0.000 1.218 192 E HN 1.903 nan 8.360 nan 0.000 0.425 193 G N 3.602 112.428 108.800 0.043 0.000 3.400 193 G HA2 -0.036 3.924 3.960 0.000 0.000 0.679 193 G HA3 -0.036 3.924 3.960 0.000 0.000 0.679 193 G C -0.228 174.691 174.900 0.032 0.000 1.239 193 G CA -0.236 44.916 45.100 0.087 0.000 1.049 193 G HN 0.693 nan 8.290 nan 0.000 0.539 194 K N -0.565 119.849 120.400 0.024 0.000 3.160 194 K HA -0.203 4.117 4.320 0.000 0.000 0.280 194 K C 0.676 177.009 176.600 -0.445 0.000 1.154 194 K CA 1.305 57.454 56.287 -0.231 0.000 0.822 194 K CB -1.320 31.061 32.500 -0.198 0.000 1.239 194 K HN 0.695 nan 8.250 nan 0.000 0.489 195 I N 1.503 121.985 120.570 -0.148 0.000 2.329 195 I HA 0.027 4.197 4.170 0.000 0.000 0.295 195 I C 1.432 177.585 176.117 0.060 0.000 1.109 195 I CA -0.027 61.226 61.300 -0.078 0.000 1.297 195 I CB 0.235 38.229 38.000 -0.009 0.000 1.433 195 I HN 0.207 nan 8.210 nan 0.000 0.509 196 H N 2.557 121.630 119.070 0.004 0.000 2.729 196 H HA 0.140 4.696 4.556 0.000 0.000 0.263 196 H C 0.677 175.997 175.328 -0.015 0.000 0.961 196 H CA -0.247 55.798 56.048 -0.005 0.000 1.217 196 H CB 0.712 30.464 29.762 -0.017 0.000 1.447 196 H HN 0.599 nan 8.280 nan 0.000 0.496 197 S N -0.136 115.622 115.700 0.096 0.000 2.542 197 S HA 0.230 4.700 4.470 0.000 0.000 0.293 197 S C -2.350 172.268 174.600 0.030 0.000 1.089 197 S CA -1.585 56.642 58.200 0.046 0.000 0.961 197 S CB 2.639 65.854 63.200 0.025 0.000 1.062 197 S HN -0.232 nan 8.310 nan 0.000 0.483 198 P HA -0.073 nan 4.420 nan 0.000 0.218 198 P C 0.877 178.184 177.300 0.012 0.000 1.148 198 P CA 1.216 64.327 63.100 0.018 0.000 0.822 198 P CB 0.074 31.785 31.700 0.018 0.000 0.784 199 E N -0.121 120.084 120.200 0.009 0.000 2.077 199 E HA -0.183 4.167 4.350 0.000 0.000 0.193 199 E C 1.944 178.545 176.600 0.001 0.000 0.989 199 E CA 1.225 57.627 56.400 0.004 0.000 0.800 199 E CB -0.736 28.965 29.700 0.001 0.000 0.746 199 E HN 0.410 nan 8.360 nan 0.000 0.452 200 E N 0.195 120.394 120.200 -0.001 0.000 2.077 200 E HA -0.175 4.175 4.350 0.000 0.000 0.193 200 E C 2.034 178.631 176.600 -0.005 0.000 0.989 200 E CA 0.999 57.395 56.400 -0.008 0.000 0.800 200 E CB -0.177 29.512 29.700 -0.018 0.000 0.746 200 E HN 0.282 nan 8.360 nan 0.000 0.452 201 A N 1.698 124.520 122.820 0.002 0.000 1.902 201 A HA -0.242 4.078 4.320 0.000 0.000 0.217 201 A C 2.072 179.658 177.584 0.003 0.000 1.181 201 A CA 1.618 53.657 52.037 0.004 0.000 0.623 201 A CB -0.384 18.622 19.000 0.010 0.000 0.818 201 A HN 0.070 nan 8.150 nan 0.000 0.443 202 K N -0.030 120.373 120.400 0.004 0.000 2.026 202 K HA -0.193 4.127 4.320 0.000 0.000 0.208 202 K C 2.173 178.774 176.600 0.002 0.000 1.048 202 K CA 1.793 58.082 56.287 0.004 0.000 0.929 202 K CB -0.224 32.279 32.500 0.004 0.000 0.713 202 K HN 0.436 nan 8.250 nan 0.000 0.439 203 K N 0.724 121.124 120.400 -0.000 0.000 2.063 203 K HA -0.140 4.180 4.320 0.000 0.000 0.208 203 K C 2.069 178.668 176.600 -0.001 0.000 1.048 203 K CA 1.610 57.895 56.287 -0.002 0.000 0.928 203 K CB -0.103 32.393 32.500 -0.006 0.000 0.713 203 K HN 0.174 nan 8.250 nan 0.000 0.442 204 I N 0.974 121.544 120.570 -0.001 0.000 2.252 204 I HA -0.245 3.925 4.170 0.000 0.000 0.245 204 I C 2.191 178.312 176.117 0.006 0.000 1.102 204 I CA 1.112 62.413 61.300 0.002 0.000 1.385 204 I CB -0.368 37.633 38.000 0.001 0.000 1.064 204 I HN 0.289 nan 8.210 nan 0.000 0.414 205 N N 1.083 119.786 118.700 0.006 0.000 2.205 205 N HA -0.221 4.519 4.740 0.000 0.000 0.186 205 N C 1.335 176.850 175.510 0.009 0.000 1.015 205 N CA 1.463 54.518 53.050 0.008 0.000 0.862 205 N CB -0.099 38.392 38.487 0.006 0.000 0.986 205 N HN 0.193 nan 8.380 nan 0.000 0.429 206 D N -0.369 120.034 120.400 0.007 0.000 2.348 206 D HA -0.027 4.613 4.640 0.000 0.000 0.216 206 D C 1.463 177.767 176.300 0.007 0.000 0.970 206 D CA 0.361 54.364 54.000 0.006 0.000 0.889 206 D CB -0.011 40.791 40.800 0.003 0.000 0.912 206 D HN 0.405 nan 8.370 nan 0.000 0.524 207 L N -0.632 120.596 121.223 0.009 0.000 2.478 207 L HA 0.129 4.469 4.340 0.000 0.000 0.223 207 L C 1.262 178.142 176.870 0.017 0.000 1.140 207 L CA 0.447 55.294 54.840 0.011 0.000 0.842 207 L CB -0.148 41.918 42.059 0.012 0.000 0.953 207 L HN 0.081 nan 8.230 nan 0.000 0.452 208 G N 1.051 109.862 108.800 0.019 0.000 2.255 208 G HA2 -0.206 3.755 3.960 0.000 0.000 0.239 208 G HA3 -0.206 3.755 3.960 0.000 0.000 0.239 208 G C 0.147 175.067 174.900 0.034 0.000 1.083 208 G CA 0.034 45.148 45.100 0.024 0.000 0.826 208 G HN 0.181 nan 8.290 nan 0.000 0.493 209 V N -2.448 117.486 119.914 0.033 0.000 3.003 209 V HA 0.773 4.894 4.120 0.000 0.000 0.305 209 V C 1.627 177.751 176.094 0.050 0.000 1.078 209 V CA 0.615 62.941 62.300 0.044 0.000 1.083 209 V CB 1.129 32.972 31.823 0.033 0.000 1.039 209 V HN 1.439 nan 8.190 nan 0.000 0.481 210 A N 2.441 125.307 122.820 0.077 0.000 2.014 210 A HA 0.540 4.860 4.320 0.000 0.000 0.218 210 A C 1.279 178.874 177.584 0.018 0.000 1.163 210 A CA 1.238 53.330 52.037 0.091 0.000 0.652 210 A CB -0.707 18.423 19.000 0.216 0.000 0.808 210 A HN 1.931 nan 8.150 nan 0.000 0.449 211 G N -2.023 106.772 108.800 -0.008 0.000 2.506 211 G HA2 0.514 4.474 3.960 0.000 0.000 0.292 211 G HA3 0.514 4.474 3.960 0.000 0.000 0.292 211 G C -1.564 173.318 174.900 -0.030 0.000 1.425 211 G CA -0.608 44.465 45.100 -0.045 0.000 0.788 211 G HN 0.180 nan 8.290 nan 0.000 0.490 212 I N 0.292 120.843 120.570 -0.033 0.000 2.534 212 I HA 0.405 4.575 4.170 0.000 0.000 0.288 212 I C -0.660 175.443 176.117 -0.024 0.000 1.077 212 I CA -1.042 60.247 61.300 -0.019 0.000 1.051 212 I CB 2.443 40.439 38.000 -0.007 0.000 1.234 212 I HN 0.220 nan 8.210 nan 0.000 0.425 213 V N 6.869 126.772 119.914 -0.019 0.000 2.370 213 V HA 0.418 4.538 4.120 0.000 0.000 0.283 213 V C -0.116 175.981 176.094 0.004 0.000 1.023 213 V CA -0.628 61.663 62.300 -0.015 0.000 0.857 213 V CB 1.898 33.708 31.823 -0.021 0.000 0.985 213 V HN 0.392 nan 8.190 nan 0.000 0.443 214 V N 4.526 124.447 119.914 0.011 0.000 2.417 214 V HA 0.740 4.860 4.120 0.000 0.000 0.291 214 V C 0.749 176.863 176.094 0.032 0.000 1.024 214 V CA 0.389 62.707 62.300 0.031 0.000 0.861 214 V CB 1.224 33.068 31.823 0.034 0.000 0.985 214 V HN 0.933 nan 8.190 nan 0.000 0.436 215 G N 2.898 111.726 108.800 0.048 0.000 2.583 215 G HA2 0.331 4.291 3.960 0.000 0.000 0.214 215 G HA3 0.331 4.291 3.960 0.000 0.000 0.214 215 G C 1.365 176.295 174.900 0.051 0.000 2.072 215 G CA 0.593 45.718 45.100 0.041 0.000 0.745 215 G HN 0.870 nan 8.290 nan 0.000 0.762 216 G N 1.144 109.982 108.800 0.063 0.000 2.503 216 G HA2 -0.012 3.948 3.960 0.000 0.000 0.221 216 G HA3 -0.012 3.948 3.960 0.000 0.000 0.221 216 G C 1.949 176.870 174.900 0.034 0.000 1.131 216 G CA 1.907 47.036 45.100 0.049 0.000 0.756 216 G HN 0.877 nan 8.290 nan 0.000 0.572 217 A N -0.176 122.680 122.820 0.059 0.000 2.125 217 A HA 0.173 4.494 4.320 0.000 0.000 0.219 217 A C 2.244 179.854 177.584 0.043 0.000 1.156 217 A CA 1.242 53.303 52.037 0.042 0.000 0.671 217 A CB -0.180 18.879 19.000 0.099 0.000 0.794 217 A HN 0.460 nan 8.150 nan 0.000 0.459 218 I N -1.994 118.602 120.570 0.042 0.000 3.565 218 I HA -0.021 4.149 4.170 0.000 0.000 0.287 218 I C 2.016 178.151 176.117 0.030 0.000 1.193 218 I CA 1.331 62.653 61.300 0.036 0.000 1.402 218 I CB 0.352 38.370 38.000 0.031 0.000 1.284 218 I HN 0.361 nan 8.210 nan 0.000 0.454 219 T N -2.138 112.434 114.554 0.029 0.000 3.044 219 T HA 0.303 4.653 4.350 0.000 0.000 0.260 219 T C 0.774 175.490 174.700 0.026 0.000 1.019 219 T CA -0.315 61.800 62.100 0.025 0.000 0.921 219 T CB 0.059 68.941 68.868 0.023 0.000 1.053 219 T HN 0.040 nan 8.240 nan 0.000 0.533 220 R N 2.108 122.625 120.500 0.027 0.000 2.477 220 R HA 0.299 4.639 4.340 0.000 0.000 0.285 220 R C -2.077 174.237 176.300 0.024 0.000 1.415 220 R CA -1.983 54.132 56.100 0.026 0.000 1.446 220 R CB 1.177 31.491 30.300 0.025 0.000 1.110 220 R HN 0.146 nan 8.270 nan 0.000 0.590 221 P HA -0.256 nan 4.420 nan 0.000 0.217 221 P C 1.025 178.343 177.300 0.030 0.000 1.148 221 P CA 1.267 64.383 63.100 0.028 0.000 0.828 221 P CB 0.404 32.114 31.700 0.017 0.000 0.783 222 K N 0.623 121.038 120.400 0.024 0.000 2.032 222 K HA -0.184 4.136 4.320 0.000 0.000 0.209 222 K C 2.102 178.716 176.600 0.024 0.000 1.048 222 K CA 1.632 57.934 56.287 0.024 0.000 0.927 222 K CB -0.207 32.306 32.500 0.021 0.000 0.712 222 K HN 0.088 nan 8.250 nan 0.000 0.441 223 E N 0.360 120.568 120.200 0.014 0.000 2.106 223 E HA -0.155 4.195 4.350 0.000 0.000 0.192 223 E C 2.109 178.696 176.600 -0.022 0.000 0.984 223 E CA 1.280 57.674 56.400 -0.011 0.000 0.806 223 E CB -0.098 29.587 29.700 -0.026 0.000 0.750 223 E HN 0.369 nan 8.360 nan 0.000 0.458 224 I N 1.402 121.979 120.570 0.011 0.000 2.142 224 I HA -0.277 3.893 4.170 0.000 0.000 0.240 224 I C 2.640 178.877 176.117 0.201 0.000 1.078 224 I CA 1.091 62.431 61.300 0.067 0.000 1.343 224 I CB -0.425 37.647 38.000 0.119 0.000 1.046 224 I HN 0.064 nan 8.210 nan 0.000 0.405 225 A N 0.516 123.437 122.820 0.170 0.000 1.908 225 A HA -0.248 4.072 4.320 0.000 0.000 0.218 225 A C 2.216 179.896 177.584 0.160 0.000 1.181 225 A CA 1.867 54.013 52.037 0.181 0.000 0.627 225 A CB -0.687 18.352 19.000 0.065 0.000 0.818 225 A HN 0.463 nan 8.150 nan 0.000 0.445 226 E N -0.584 119.665 120.200 0.082 0.000 2.097 226 E HA -0.224 4.126 4.350 0.000 0.000 0.196 226 E C 2.329 178.953 176.600 0.040 0.000 1.000 226 E CA 1.353 57.783 56.400 0.050 0.000 0.804 226 E CB -0.172 29.540 29.700 0.020 0.000 0.740 226 E HN 0.551 nan 8.360 nan 0.000 0.454 227 R N -0.352 120.152 120.500 0.006 0.000 2.092 227 R HA -0.095 4.245 4.340 0.000 0.000 0.231 227 R C 2.163 178.416 176.300 -0.079 0.000 1.119 227 R CA 1.008 57.064 56.100 -0.073 0.000 0.970 227 R CB -0.268 29.926 30.300 -0.178 0.000 0.864 227 R HN 0.152 nan 8.270 nan 0.000 0.440 228 F N 0.939 120.876 119.950 -0.022 0.000 2.102 228 F HA -0.172 4.356 4.527 0.001 0.000 0.298 228 F C 2.242 178.037 175.800 -0.009 0.000 1.105 228 F CA 1.347 59.340 58.000 -0.013 0.000 1.239 228 F CB -0.296 38.697 39.000 -0.013 0.000 0.991 228 F HN -0.086 nan 8.300 nan 0.000 0.474 229 I N -0.518 120.165 120.570 0.188 0.000 2.315 229 I HA -0.236 3.935 4.170 0.000 0.000 0.248 229 I C 2.335 178.488 176.117 0.060 0.000 1.117 229 I CA 1.242 62.603 61.300 0.102 0.000 1.404 229 I CB -0.334 37.710 38.000 0.073 0.000 1.071 229 I HN 0.041 nan 8.210 nan 0.000 0.419 230 E N 1.276 121.501 120.200 0.041 0.000 2.153 230 E HA -0.170 4.180 4.350 0.000 0.000 0.194 230 E C 2.124 178.731 176.600 0.012 0.000 0.988 230 E CA 1.390 57.801 56.400 0.018 0.000 0.811 230 E CB -0.163 29.540 29.700 0.005 0.000 0.746 230 E HN 0.428 nan 8.360 nan 0.000 0.466 231 A N -0.307 122.518 122.820 0.008 0.000 2.070 231 A HA -0.095 4.226 4.320 0.000 0.000 0.220 231 A C 1.727 179.323 177.584 0.020 0.000 1.159 231 A CA 0.891 52.929 52.037 0.001 0.000 0.656 231 A CB -0.293 18.695 19.000 -0.020 0.000 0.800 231 A HN 0.275 nan 8.150 nan 0.000 0.453 232 L N -0.595 120.649 121.223 0.035 0.000 2.591 232 L HA 0.145 4.485 4.340 0.000 0.000 0.228 232 L C 1.013 177.897 176.870 0.023 0.000 1.133 232 L CA 0.973 55.833 54.840 0.034 0.000 0.880 232 L CB -0.308 41.778 42.059 0.045 0.000 1.033 232 L HN 0.249 nan 8.230 nan 0.000 0.450 233 K N 0.000 120.411 120.400 0.018 0.000 2.780 233 K HA 0.000 4.320 4.320 0.000 0.000 0.191 233 K CA 0.000 56.295 56.287 0.013 0.000 0.838 233 K CB 0.000 32.508 32.500 0.013 0.000 1.064 233 K HN 0.000 nan 8.250 nan 0.000 0.543