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 2nuy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEIISPIITP FDKQGKVNVD ALKTHAKNLL EKGIDAIFVN GTTGLGPALS DATA SEQUENCE KDEKRQNLNA LYDVTHKLIF QVGSLNLNDV MELVKFSNEM DILGVSSHSP DATA SEQUENCE YYFPRLPEKF LAKYYEEIAR ISSHSLYIYN YPAATGYDIP PSILKSLPVK DATA SEQUENCE GIKDTNQDLA HSLEYKLNLP GVKVYNGSNT LIYYSLLSLD GVVASFTNFI DATA SEQUENCE PEVIVKQRDL IKQGKLDDAL RLQELINRLA DILRKYGSIS AIYVLVNEFQ DATA SEQUENCE GYDVGYPRPP IFPLTDEEAL SLKREIEPLK RKIQELVH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.051 0.000 1.140 1 M CA 0.000 55.326 55.300 0.044 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 E N 3.114 123.370 120.200 0.093 0.000 2.214 2 E HA 0.757 5.107 4.350 -0.000 0.000 0.274 2 E C -0.616 175.974 176.600 -0.017 0.000 0.977 2 E CA -0.816 55.608 56.400 0.040 0.000 0.827 2 E CB 2.573 32.306 29.700 0.056 0.000 1.130 2 E HN 0.544 nan 8.360 nan 0.000 0.394 3 I N 3.625 124.157 120.570 -0.064 0.000 2.390 3 I HA 0.314 4.484 4.170 -0.000 0.000 0.283 3 I C -0.534 175.502 176.117 -0.135 0.000 1.016 3 I CA -0.377 60.870 61.300 -0.089 0.000 1.151 3 I CB 0.707 38.668 38.000 -0.065 0.000 1.293 3 I HN 0.304 nan 8.210 nan 0.000 0.458 4 I N 4.472 124.925 120.570 -0.195 0.000 2.359 4 I HA 0.258 4.428 4.170 -0.000 0.000 0.294 4 I C 0.346 176.365 176.117 -0.164 0.000 0.987 4 I CA -0.314 60.852 61.300 -0.223 0.000 1.225 4 I CB 1.927 39.698 38.000 -0.381 0.000 1.366 4 I HN 0.434 nan 8.210 nan 0.000 0.466 5 S N 7.551 123.183 115.700 -0.114 0.000 2.429 5 S HA 0.465 4.935 4.470 -0.000 0.000 0.302 5 S C -2.438 172.160 174.600 -0.004 0.000 1.115 5 S CA -1.613 56.546 58.200 -0.067 0.000 1.095 5 S CB 0.996 64.151 63.200 -0.074 0.000 0.987 5 S HN 0.317 nan 8.310 nan 0.000 0.474 6 P HA 0.239 nan 4.420 nan 0.000 0.266 6 P C -0.141 177.225 177.300 0.110 0.000 1.586 6 P CA -0.264 62.919 63.100 0.138 0.000 1.088 6 P CB -0.093 31.683 31.700 0.127 0.000 1.584 7 I N 4.864 125.483 120.570 0.081 0.000 2.692 7 I HA 0.040 4.210 4.170 -0.000 0.000 0.284 7 I C 1.213 177.386 176.117 0.095 0.000 1.159 7 I CA -0.701 60.648 61.300 0.081 0.000 1.423 7 I CB 0.599 38.621 38.000 0.038 0.000 1.380 7 I HN 0.256 nan 8.210 nan 0.000 0.580 8 I N 3.737 124.360 120.570 0.088 0.000 2.882 8 I HA 0.198 4.368 4.170 -0.000 0.000 0.286 8 I C -0.235 175.878 176.117 -0.007 0.000 1.139 8 I CA -0.300 60.994 61.300 -0.010 0.000 1.379 8 I CB 0.614 38.415 38.000 -0.331 0.000 1.410 8 I HN 0.409 nan 8.210 nan 0.000 0.594 9 T N 5.284 119.848 114.554 0.016 0.000 2.801 9 T HA 0.395 4.745 4.350 -0.000 0.000 0.306 9 T C -2.442 172.138 174.700 -0.201 0.000 1.020 9 T CA -1.070 60.953 62.100 -0.128 0.000 0.948 9 T CB 0.902 69.651 68.868 -0.198 0.000 0.962 9 T HN 0.495 nan 8.240 nan 0.000 0.465 10 P HA 0.364 nan 4.420 nan 0.000 0.271 10 P C -0.896 176.274 177.300 -0.216 0.000 1.220 10 P CA -0.229 62.860 63.100 -0.018 0.000 0.768 10 P CB 0.267 31.952 31.700 -0.026 0.000 0.848 11 F N 1.188 121.258 119.950 0.199 0.000 2.561 11 F HA 0.350 4.877 4.527 -0.000 0.000 0.321 11 F C 0.925 176.835 175.800 0.183 0.000 1.065 11 F CA -0.574 57.512 58.000 0.143 0.000 0.934 11 F CB 1.183 40.247 39.000 0.106 0.000 1.215 11 F HN 0.261 nan 8.300 nan 0.000 0.471 12 D N 0.123 120.739 120.400 0.360 0.000 2.478 12 D HA 0.198 4.838 4.640 -0.000 0.000 0.269 12 D C 0.836 177.313 176.300 0.294 0.000 1.232 12 D CA -0.542 53.650 54.000 0.320 0.000 1.059 12 D CB 0.621 41.539 40.800 0.196 0.000 1.104 12 D HN 0.288 nan 8.370 nan 0.000 0.566 13 K N -1.318 119.188 120.400 0.177 0.000 2.280 13 K HA -0.107 4.213 4.320 -0.000 0.000 0.202 13 K C 1.545 178.115 176.600 -0.051 0.000 1.047 13 K CA 1.291 57.533 56.287 -0.075 0.000 0.942 13 K CB -0.128 32.294 32.500 -0.131 0.000 0.739 13 K HN 0.309 nan 8.250 nan 0.000 0.457 14 Q N -1.063 118.748 119.800 0.018 0.000 2.403 14 Q HA 0.246 4.586 4.340 -0.000 0.000 0.203 14 Q C 0.470 176.471 176.000 0.002 0.000 0.932 14 Q CA 0.710 56.516 55.803 0.003 0.000 0.945 14 Q CB 0.680 29.433 28.738 0.024 0.000 1.045 14 Q HN 0.392 nan 8.270 nan 0.000 0.511 15 G N 0.860 109.672 108.800 0.021 0.000 2.182 15 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.248 15 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.248 15 G C -0.133 174.870 174.900 0.171 0.000 1.042 15 G CA 0.387 45.472 45.100 -0.025 0.000 0.775 15 G HN 0.258 nan 8.290 nan 0.000 0.501 16 K N 0.248 120.803 120.400 0.259 0.000 2.182 16 K HA 0.633 4.953 4.320 -0.000 0.000 0.262 16 K C 0.595 177.370 176.600 0.291 0.000 0.957 16 K CA -0.858 55.580 56.287 0.250 0.000 0.842 16 K CB 1.584 34.165 32.500 0.134 0.000 1.099 16 K HN 0.019 nan 8.250 nan 0.000 0.438 17 V N 3.782 123.806 119.914 0.183 0.000 2.655 17 V HA -0.020 4.100 4.120 -0.000 0.000 0.300 17 V C 0.281 176.361 176.094 -0.023 0.000 1.044 17 V CA -0.272 61.988 62.300 -0.067 0.000 1.095 17 V CB 0.702 32.447 31.823 -0.131 0.000 0.952 17 V HN 0.733 nan 8.190 nan 0.000 0.485 18 N N 4.137 122.805 118.700 -0.053 0.000 2.609 18 N HA 0.170 4.910 4.740 -0.000 0.000 0.234 18 N C 0.568 176.057 175.510 -0.035 0.000 1.001 18 N CA -0.322 52.721 53.050 -0.012 0.000 0.926 18 N CB 1.627 40.124 38.487 0.018 0.000 1.130 18 N HN 0.468 nan 8.380 nan 0.000 0.510 19 V N 0.432 120.332 119.914 -0.024 0.000 2.667 19 V HA -0.039 4.081 4.120 -0.000 0.000 0.252 19 V C 1.272 177.354 176.094 -0.020 0.000 1.065 19 V CA 1.275 63.562 62.300 -0.023 0.000 1.083 19 V CB -0.240 31.576 31.823 -0.011 0.000 0.692 19 V HN 0.341 nan 8.190 nan 0.000 0.468 20 D N 1.774 122.164 120.400 -0.016 0.000 2.097 20 D HA -0.075 4.565 4.640 -0.000 0.000 0.195 20 D C 2.340 178.618 176.300 -0.035 0.000 0.989 20 D CA 2.035 56.022 54.000 -0.022 0.000 0.827 20 D CB -0.332 40.460 40.800 -0.014 0.000 0.966 20 D HN 0.587 nan 8.370 nan 0.000 0.456 21 A N 0.853 123.657 122.820 -0.027 0.000 1.933 21 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 21 A C 2.157 179.727 177.584 -0.023 0.000 1.175 21 A CA 0.880 52.898 52.037 -0.032 0.000 0.628 21 A CB -0.626 18.369 19.000 -0.008 0.000 0.814 21 A HN 0.224 nan 8.150 nan 0.000 0.444 22 L N -0.171 121.042 121.223 -0.017 0.000 2.046 22 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 22 L C 2.164 179.034 176.870 0.000 0.000 1.077 22 L CA 2.201 57.046 54.840 0.009 0.000 0.747 22 L CB -0.472 41.577 42.059 -0.017 0.000 0.896 22 L HN 0.335 nan 8.230 nan 0.000 0.432 23 K N -1.472 118.909 120.400 -0.031 0.000 2.062 23 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 23 K C 1.912 178.458 176.600 -0.089 0.000 1.051 23 K CA 1.661 57.917 56.287 -0.052 0.000 0.941 23 K CB -0.325 32.148 32.500 -0.045 0.000 0.719 23 K HN 0.345 nan 8.250 nan 0.000 0.440 24 T N 0.120 114.600 114.554 -0.123 0.000 2.746 24 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 24 T C 1.681 176.185 174.700 -0.327 0.000 1.039 24 T CA 1.623 63.582 62.100 -0.235 0.000 1.142 24 T CB -0.330 68.359 68.868 -0.297 0.000 0.866 24 T HN 0.325 nan 8.240 nan 0.000 0.444 25 H N 1.463 120.324 119.070 -0.349 0.000 2.326 25 H HA 0.172 4.728 4.556 -0.000 0.000 0.301 25 H C 2.226 177.499 175.328 -0.092 0.000 1.081 25 H CA 1.539 57.455 56.048 -0.219 0.000 1.334 25 H CB -0.641 29.114 29.762 -0.012 0.000 1.385 25 H HN 0.287 nan 8.280 nan 0.000 0.504 26 A N 1.013 123.739 122.820 -0.157 0.000 1.877 26 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 26 A C 2.315 179.806 177.584 -0.156 0.000 1.186 26 A CA 1.776 53.700 52.037 -0.189 0.000 0.620 26 A CB -0.426 18.507 19.000 -0.112 0.000 0.822 26 A HN 0.499 nan 8.150 nan 0.000 0.443 27 K N -0.522 119.802 120.400 -0.127 0.000 2.044 27 K HA -0.236 4.084 4.320 -0.000 0.000 0.210 27 K C 2.090 178.637 176.600 -0.088 0.000 1.049 27 K CA 1.741 57.968 56.287 -0.101 0.000 0.927 27 K CB -0.313 32.130 32.500 -0.096 0.000 0.713 27 K HN 0.559 nan 8.250 nan 0.000 0.443 28 N N 1.141 119.785 118.700 -0.093 0.000 2.084 28 N HA -0.141 4.599 4.740 -0.000 0.000 0.190 28 N C 1.655 177.151 175.510 -0.023 0.000 1.030 28 N CA 1.178 54.219 53.050 -0.014 0.000 0.849 28 N CB -0.151 38.398 38.487 0.103 0.000 1.012 28 N HN 0.076 nan 8.380 nan 0.000 0.423 29 L N -0.001 121.164 121.223 -0.097 0.000 2.012 29 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 29 L C 2.294 179.110 176.870 -0.089 0.000 1.073 29 L CA 0.986 55.756 54.840 -0.116 0.000 0.748 29 L CB -0.598 41.327 42.059 -0.223 0.000 0.891 29 L HN 0.268 nan 8.230 nan 0.000 0.431 30 L N -0.520 120.646 121.223 -0.096 0.000 2.046 30 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 30 L C 2.517 179.355 176.870 -0.052 0.000 1.077 30 L CA 1.232 56.025 54.840 -0.079 0.000 0.747 30 L CB -0.514 41.495 42.059 -0.084 0.000 0.896 30 L HN 0.278 nan 8.230 nan 0.000 0.432 31 E N 0.269 120.444 120.200 -0.041 0.000 2.204 31 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 31 E C 1.594 178.185 176.600 -0.016 0.000 0.990 31 E CA 0.946 57.332 56.400 -0.023 0.000 0.821 31 E CB 0.055 29.747 29.700 -0.013 0.000 0.750 31 E HN 0.437 nan 8.360 nan 0.000 0.477 32 K N -0.805 119.585 120.400 -0.018 0.000 2.417 32 K HA 0.096 4.416 4.320 -0.000 0.000 0.196 32 K C 0.805 177.391 176.600 -0.024 0.000 1.023 32 K CA 0.441 56.721 56.287 -0.012 0.000 1.122 32 K CB 1.004 33.504 32.500 -0.000 0.000 0.850 32 K HN 0.216 nan 8.250 nan 0.000 0.521 33 G N 1.114 109.895 108.800 -0.032 0.000 2.201 33 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.212 33 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.212 33 G C 0.086 174.957 174.900 -0.049 0.000 0.994 33 G CA -0.660 44.419 45.100 -0.035 0.000 0.644 33 G HN 0.104 nan 8.290 nan 0.000 0.508 34 I N 2.368 122.900 120.570 -0.063 0.000 2.752 34 I HA 0.111 4.281 4.170 -0.000 0.000 0.289 34 I C 1.028 177.094 176.117 -0.085 0.000 1.197 34 I CA 0.112 61.364 61.300 -0.080 0.000 1.432 34 I CB 0.577 38.519 38.000 -0.097 0.000 1.359 34 I HN 0.103 nan 8.210 nan 0.000 0.571 35 D N 4.811 125.157 120.400 -0.089 0.000 2.249 35 D HA 0.192 4.832 4.640 -0.000 0.000 0.205 35 D C 0.606 176.833 176.300 -0.122 0.000 0.962 35 D CA 0.752 54.698 54.000 -0.090 0.000 0.860 35 D CB 0.812 41.570 40.800 -0.071 0.000 0.955 35 D HN 0.663 nan 8.370 nan 0.000 0.505 36 A N -0.006 122.728 122.820 -0.143 0.000 2.597 36 A HA 0.582 4.902 4.320 -0.000 0.000 0.292 36 A C -1.601 175.899 177.584 -0.140 0.000 1.057 36 A CA -0.642 51.298 52.037 -0.162 0.000 0.674 36 A CB 0.971 19.861 19.000 -0.184 0.000 1.278 36 A HN -0.008 nan 8.150 nan 0.000 0.416 37 I N 0.922 121.420 120.570 -0.120 0.000 2.406 37 I HA 0.369 4.539 4.170 -0.000 0.000 0.290 37 I C -1.136 174.971 176.117 -0.016 0.000 0.999 37 I CA -0.326 60.931 61.300 -0.070 0.000 1.124 37 I CB 1.685 39.638 38.000 -0.078 0.000 1.289 37 I HN 0.641 nan 8.210 nan 0.000 0.441 38 F N 7.849 127.705 119.950 -0.157 0.000 2.350 38 F HA 0.420 4.947 4.527 0.000 0.000 0.365 38 F C -0.219 175.540 175.800 -0.068 0.000 1.122 38 F CA -0.502 57.406 58.000 -0.154 0.000 1.139 38 F CB 0.721 39.591 39.000 -0.217 0.000 1.220 38 F HN 0.047 nan 8.300 nan 0.000 0.499 39 V N 6.684 126.432 119.914 -0.275 0.000 2.546 39 V HA 0.198 4.318 4.120 -0.000 0.000 0.284 39 V C 0.074 176.027 176.094 -0.235 0.000 1.050 39 V CA -0.825 61.390 62.300 -0.142 0.000 0.981 39 V CB 1.084 32.924 31.823 0.029 0.000 0.990 39 V HN 0.856 nan 8.190 nan 0.000 0.474 40 N N 2.084 120.734 118.700 -0.083 0.000 2.776 40 N HA -0.138 4.602 4.740 -0.000 0.000 0.249 40 N C 0.408 175.896 175.510 -0.037 0.000 1.111 40 N CA 1.094 54.121 53.050 -0.037 0.000 0.711 40 N CB -1.138 37.318 38.487 -0.052 0.000 1.065 40 N HN 0.971 nan 8.380 nan 0.000 0.556 41 G N -0.578 108.218 108.800 -0.006 0.000 2.510 41 G HA2 0.342 4.302 3.960 -0.000 0.000 0.280 41 G HA3 0.342 4.302 3.960 -0.000 0.000 0.280 41 G C 1.104 176.209 174.900 0.341 0.000 1.386 41 G CA 0.483 45.737 45.100 0.257 0.000 1.047 41 G HN 0.098 nan 8.290 nan 0.000 0.527 42 T N 0.063 114.897 114.554 0.466 0.000 2.684 42 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 42 T C 2.606 177.474 174.700 0.281 0.000 1.036 42 T CA 2.083 64.406 62.100 0.372 0.000 1.148 42 T CB -0.510 68.644 68.868 0.477 0.000 0.863 42 T HN 0.426 nan 8.240 nan 0.000 0.436 43 T N 0.978 115.688 114.554 0.262 0.000 2.881 43 T HA 0.000 4.350 4.350 -0.000 0.000 0.270 43 T C 1.935 176.765 174.700 0.217 0.000 1.068 43 T CA 1.162 63.398 62.100 0.227 0.000 1.131 43 T CB -0.448 68.535 68.868 0.192 0.000 0.871 43 T HN 0.518 nan 8.240 nan 0.000 0.479 44 G N 0.413 109.334 108.800 0.202 0.000 3.181 44 G HA2 0.311 4.271 3.960 -0.000 0.000 0.219 44 G HA3 0.311 4.271 3.960 -0.000 0.000 0.219 44 G C 0.425 175.456 174.900 0.219 0.000 1.182 44 G CA -0.366 44.839 45.100 0.176 0.000 0.791 44 G HN 0.385 nan 8.290 nan 0.000 0.537 45 L N -0.613 120.756 121.223 0.243 0.000 4.001 45 L HA -0.211 4.129 4.340 -0.000 0.000 0.413 45 L C 2.240 179.225 176.870 0.191 0.000 1.185 45 L CA 0.417 55.396 54.840 0.232 0.000 0.963 45 L CB -1.722 40.525 42.059 0.312 0.000 1.976 45 L HN 0.278 nan 8.230 nan 0.000 0.939 46 G N 0.110 109.018 108.800 0.181 0.000 2.681 46 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.220 46 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.220 46 G C -0.520 174.470 174.900 0.151 0.000 1.210 46 G CA 1.276 46.473 45.100 0.162 0.000 0.783 46 G HN 0.446 nan 8.290 nan 0.000 0.609 47 P HA 0.083 nan 4.420 nan 0.000 0.225 47 P C 1.511 178.866 177.300 0.093 0.000 1.148 47 P CA 1.555 64.703 63.100 0.080 0.000 0.779 47 P CB -0.040 31.558 31.700 -0.170 0.000 0.780 48 A N -1.473 121.401 122.820 0.089 0.000 2.195 48 A HA 0.138 4.458 4.320 -0.000 0.000 0.210 48 A C 0.897 178.542 177.584 0.101 0.000 1.165 48 A CA 0.139 52.220 52.037 0.074 0.000 0.806 48 A CB -0.601 18.426 19.000 0.045 0.000 0.847 48 A HN 0.114 nan 8.150 nan 0.000 0.482 49 L N 1.531 122.836 121.223 0.135 0.000 2.334 49 L HA 0.305 4.645 4.340 -0.000 0.000 0.277 49 L C 0.855 177.788 176.870 0.105 0.000 1.075 49 L CA -0.615 54.313 54.840 0.145 0.000 0.804 49 L CB 1.551 43.702 42.059 0.155 0.000 1.174 49 L HN 0.356 nan 8.230 nan 0.000 0.438 50 S N 1.563 117.317 115.700 0.091 0.000 2.600 50 S HA 0.104 4.574 4.470 -0.000 0.000 0.265 50 S C 0.967 175.598 174.600 0.052 0.000 1.325 50 S CA -0.566 57.672 58.200 0.064 0.000 1.002 50 S CB 1.250 64.480 63.200 0.050 0.000 0.921 50 S HN 0.730 nan 8.310 nan 0.000 0.554 51 K N 0.551 120.972 120.400 0.035 0.000 2.034 51 K HA -0.232 4.088 4.320 -0.000 0.000 0.214 51 K C 1.184 177.781 176.600 -0.005 0.000 1.051 51 K CA 2.256 58.553 56.287 0.017 0.000 0.931 51 K CB -0.447 32.056 32.500 0.005 0.000 0.715 51 K HN 0.693 nan 8.250 nan 0.000 0.446 52 D N 0.318 120.709 120.400 -0.015 0.000 2.178 52 D HA -0.123 4.517 4.640 -0.000 0.000 0.202 52 D C 1.742 178.033 176.300 -0.014 0.000 0.974 52 D CA 1.077 55.052 54.000 -0.042 0.000 0.841 52 D CB -0.027 40.752 40.800 -0.035 0.000 0.953 52 D HN 0.417 nan 8.370 nan 0.000 0.478 53 E N 0.766 120.984 120.200 0.030 0.000 2.106 53 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 53 E C 2.018 178.657 176.600 0.066 0.000 0.984 53 E CA 0.715 57.148 56.400 0.054 0.000 0.806 53 E CB 0.118 29.878 29.700 0.099 0.000 0.750 53 E HN 0.227 nan 8.360 nan 0.000 0.458 54 K N 0.533 120.984 120.400 0.084 0.000 2.057 54 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 54 K C 2.272 179.021 176.600 0.249 0.000 1.049 54 K CA 0.825 57.204 56.287 0.153 0.000 0.931 54 K CB -0.100 32.463 32.500 0.105 0.000 0.714 54 K HN -0.002 nan 8.250 nan 0.000 0.440 55 R N 0.942 121.502 120.500 0.099 0.000 2.066 55 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 55 R C 2.116 178.390 176.300 -0.043 0.000 1.131 55 R CA 1.352 57.398 56.100 -0.091 0.000 0.955 55 R CB 0.094 30.111 30.300 -0.471 0.000 0.851 55 R HN 0.154 nan 8.270 nan 0.000 0.432 56 Q N 0.417 120.201 119.800 -0.027 0.000 2.167 56 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 56 Q C 1.702 177.716 176.000 0.025 0.000 0.970 56 Q CA 1.100 56.901 55.803 -0.003 0.000 0.855 56 Q CB -0.487 28.248 28.738 -0.005 0.000 0.911 56 Q HN 0.340 nan 8.270 nan 0.000 0.438 57 N N 0.761 119.488 118.700 0.044 0.000 2.084 57 N HA -0.129 4.611 4.740 -0.000 0.000 0.190 57 N C 1.734 177.272 175.510 0.046 0.000 1.030 57 N CA 0.661 53.738 53.050 0.045 0.000 0.849 57 N CB -0.373 38.154 38.487 0.066 0.000 1.012 57 N HN 0.139 nan 8.380 nan 0.000 0.423 58 L N 1.437 122.690 121.223 0.050 0.000 2.027 58 L HA -0.060 4.280 4.340 -0.000 0.000 0.206 58 L C 1.611 178.476 176.870 -0.008 0.000 1.074 58 L CA 1.563 56.365 54.840 -0.064 0.000 0.745 58 L CB -0.741 41.079 42.059 -0.398 0.000 0.898 58 L HN 0.109 nan 8.230 nan 0.000 0.433 59 N N 0.087 118.818 118.700 0.051 0.000 2.069 59 N HA -0.177 4.563 4.740 -0.000 0.000 0.191 59 N C 1.820 177.391 175.510 0.102 0.000 1.031 59 N CA 1.653 54.761 53.050 0.095 0.000 0.852 59 N CB -0.570 37.977 38.487 0.101 0.000 1.018 59 N HN 0.515 nan 8.380 nan 0.000 0.423 60 A N 1.251 124.106 122.820 0.058 0.000 1.858 60 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 60 A C 2.402 180.007 177.584 0.036 0.000 1.190 60 A CA 1.019 53.079 52.037 0.038 0.000 0.617 60 A CB -0.848 18.160 19.000 0.015 0.000 0.827 60 A HN 0.230 nan 8.150 nan 0.000 0.443 61 L N -2.292 118.952 121.223 0.035 0.000 2.201 61 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 61 L C 2.467 179.366 176.870 0.049 0.000 1.105 61 L CA 1.312 56.164 54.840 0.020 0.000 0.775 61 L CB -0.465 41.598 42.059 0.007 0.000 0.913 61 L HN 0.607 nan 8.230 nan 0.000 0.440 62 Y N 0.563 120.826 120.300 -0.062 0.000 2.497 62 Y HA -0.229 4.321 4.550 -0.000 0.000 0.292 62 Y C 1.748 177.625 175.900 -0.038 0.000 1.137 62 Y CA 0.937 59.000 58.100 -0.062 0.000 1.285 62 Y CB 0.113 38.525 38.460 -0.080 0.000 0.991 62 Y HN 0.233 nan 8.280 nan 0.000 0.556 63 D N -1.216 119.178 120.400 -0.010 0.000 2.355 63 D HA -0.041 4.599 4.640 -0.000 0.000 0.218 63 D C 1.668 177.916 176.300 -0.087 0.000 1.004 63 D CA 0.572 54.533 54.000 -0.066 0.000 0.880 63 D CB 0.503 41.294 40.800 -0.014 0.000 0.911 63 D HN 0.269 nan 8.370 nan 0.000 0.528 64 V N -1.133 118.732 119.914 -0.082 0.000 2.911 64 V HA 0.142 4.262 4.120 -0.000 0.000 0.237 64 V C 0.923 176.965 176.094 -0.086 0.000 1.156 64 V CA 0.602 62.856 62.300 -0.077 0.000 1.180 64 V CB 1.160 32.944 31.823 -0.065 0.000 0.932 64 V HN 0.089 nan 8.190 nan 0.000 0.483 65 T N -1.241 113.255 114.554 -0.096 0.000 2.868 65 T HA 0.338 4.688 4.350 -0.000 0.000 0.306 65 T C 0.366 175.016 174.700 -0.084 0.000 1.224 65 T CA -0.205 61.843 62.100 -0.087 0.000 1.012 65 T CB 1.571 70.364 68.868 -0.126 0.000 1.221 65 T HN 0.503 nan 8.240 nan 0.000 0.499 66 H N 1.548 120.553 119.070 -0.108 0.000 2.592 66 H HA 0.351 4.907 4.556 -0.000 0.000 0.265 66 H C 0.201 175.518 175.328 -0.018 0.000 0.955 66 H CA -0.135 55.880 56.048 -0.056 0.000 1.175 66 H CB 0.126 29.854 29.762 -0.057 0.000 1.433 66 H HN 0.382 nan 8.280 nan 0.000 0.537 67 K N 1.959 121.977 120.400 -0.638 0.000 2.480 67 K HA 0.315 4.635 4.320 -0.000 0.000 0.241 67 K C -0.712 175.755 176.600 -0.221 0.000 1.261 67 K CA -0.004 56.012 56.287 -0.453 0.000 1.193 67 K CB 0.047 32.269 32.500 -0.464 0.000 1.598 67 K HN 0.221 nan 8.250 nan 0.000 0.278 68 L N 2.425 123.560 121.223 -0.146 0.000 2.385 68 L HA 0.539 4.879 4.340 -0.000 0.000 0.273 68 L C -0.411 176.387 176.870 -0.119 0.000 0.990 68 L CA -0.922 53.852 54.840 -0.109 0.000 0.821 68 L CB 1.856 43.876 42.059 -0.066 0.000 1.279 68 L HN 0.230 nan 8.230 nan 0.000 0.412 69 I N 2.867 123.364 120.570 -0.121 0.000 2.355 69 I HA 0.288 4.458 4.170 -0.000 0.000 0.288 69 I C -0.809 175.246 176.117 -0.103 0.000 0.999 69 I CA -0.279 60.937 61.300 -0.141 0.000 1.163 69 I CB 1.747 39.620 38.000 -0.211 0.000 1.316 69 I HN 0.465 nan 8.210 nan 0.000 0.454 70 F N 6.526 126.343 119.950 -0.222 0.000 2.350 70 F HA 0.267 4.794 4.527 0.000 0.000 0.365 70 F C 0.443 176.127 175.800 -0.193 0.000 1.122 70 F CA -0.553 57.325 58.000 -0.202 0.000 1.139 70 F CB 0.623 39.548 39.000 -0.125 0.000 1.220 70 F HN 0.461 nan 8.300 nan 0.000 0.499 71 Q N 5.617 125.105 119.800 -0.520 0.000 2.279 71 Q HA 0.220 4.560 4.340 -0.000 0.000 0.256 71 Q C 0.068 175.724 176.000 -0.573 0.000 0.937 71 Q CA -0.085 55.430 55.803 -0.480 0.000 0.933 71 Q CB 1.773 30.195 28.738 -0.527 0.000 1.189 71 Q HN 0.768 nan 8.270 nan 0.000 0.417 72 V N 1.429 121.075 119.914 -0.447 0.000 3.253 72 V HA 0.487 4.607 4.120 -0.000 0.000 0.320 72 V C 0.698 176.686 176.094 -0.177 0.000 1.442 72 V CA 0.028 62.074 62.300 -0.424 0.000 1.097 72 V CB 0.346 31.922 31.823 -0.412 0.000 1.008 72 V HN 0.584 nan 8.190 nan 0.000 0.463 73 G N 1.411 110.112 108.800 -0.166 0.000 2.398 73 G HA2 0.486 4.446 3.960 -0.000 0.000 0.246 73 G HA3 0.486 4.446 3.960 -0.000 0.000 0.246 73 G C -0.016 174.931 174.900 0.079 0.000 1.289 73 G CA 0.871 45.902 45.100 -0.116 0.000 0.869 73 G HN 1.217 nan 8.290 nan 0.000 0.543 74 S N 0.790 116.607 115.700 0.194 0.000 2.643 74 S HA 0.367 4.836 4.470 -0.000 0.000 0.270 74 S C 0.138 174.876 174.600 0.231 0.000 1.166 74 S CA -0.910 57.443 58.200 0.255 0.000 0.815 74 S CB 0.981 64.272 63.200 0.152 0.000 1.139 74 S HN 0.401 nan 8.310 nan 0.000 0.472 75 L N 1.160 122.480 121.223 0.162 0.000 2.645 75 L HA 0.389 4.729 4.340 -0.000 0.000 0.234 75 L C 0.311 177.216 176.870 0.059 0.000 1.165 75 L CA 0.119 54.995 54.840 0.061 0.000 0.944 75 L CB -0.559 41.487 42.059 -0.021 0.000 1.149 75 L HN 0.627 nan 8.230 nan 0.000 0.446 76 N N 0.235 118.981 118.700 0.077 0.000 2.549 76 N HA 0.087 4.827 4.740 -0.000 0.000 0.281 76 N C 0.308 175.853 175.510 0.057 0.000 1.084 76 N CA -0.425 52.653 53.050 0.047 0.000 0.862 76 N CB 1.452 39.957 38.487 0.031 0.000 1.333 76 N HN -0.094 nan 8.380 nan 0.000 0.523 77 L N 3.657 124.912 121.223 0.054 0.000 2.187 77 L HA -0.004 4.336 4.340 -0.000 0.000 0.213 77 L C 1.342 178.203 176.870 -0.015 0.000 1.100 77 L CA 1.617 56.473 54.840 0.025 0.000 0.765 77 L CB -0.450 41.610 42.059 0.002 0.000 0.904 77 L HN 0.533 nan 8.230 nan 0.000 0.437 78 N N -0.082 118.614 118.700 -0.007 0.000 2.120 78 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 78 N C 1.427 176.938 175.510 0.002 0.000 1.024 78 N CA 1.601 54.646 53.050 -0.008 0.000 0.852 78 N CB -0.329 38.154 38.487 -0.007 0.000 1.003 78 N HN 0.431 nan 8.380 nan 0.000 0.424 79 D N 0.373 120.780 120.400 0.012 0.000 2.144 79 D HA -0.044 4.596 4.640 -0.000 0.000 0.200 79 D C 2.106 178.416 176.300 0.016 0.000 0.978 79 D CA 0.403 54.414 54.000 0.018 0.000 0.833 79 D CB -0.222 40.594 40.800 0.027 0.000 0.961 79 D HN 0.002 nan 8.370 nan 0.000 0.470 80 V N 1.339 121.258 119.914 0.007 0.000 2.295 80 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 80 V C 2.456 178.536 176.094 -0.023 0.000 1.049 80 V CA 1.231 63.518 62.300 -0.022 0.000 1.024 80 V CB -0.325 31.461 31.823 -0.062 0.000 0.648 80 V HN 0.189 nan 8.190 nan 0.000 0.447 81 M N -0.452 119.131 119.600 -0.028 0.000 2.159 81 M HA -0.166 4.314 4.480 -0.000 0.000 0.263 81 M C 2.160 178.483 176.300 0.039 0.000 1.063 81 M CA 1.578 56.871 55.300 -0.011 0.000 1.110 81 M CB -1.281 31.304 32.600 -0.026 0.000 1.374 81 M HN 0.536 nan 8.290 nan 0.000 0.411 82 E N 0.505 120.732 120.200 0.044 0.000 2.110 82 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 82 E C 2.065 178.754 176.600 0.149 0.000 0.988 82 E CA 0.881 57.325 56.400 0.073 0.000 0.804 82 E CB 0.051 29.776 29.700 0.041 0.000 0.745 82 E HN 0.476 nan 8.360 nan 0.000 0.458 83 L N 0.190 121.506 121.223 0.156 0.000 2.156 83 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 83 L C 2.466 179.583 176.870 0.413 0.000 1.095 83 L CA 0.411 55.445 54.840 0.324 0.000 0.770 83 L CB -0.180 41.998 42.059 0.199 0.000 0.914 83 L HN 0.099 nan 8.230 nan 0.000 0.439 84 V N 0.094 120.138 119.914 0.217 0.000 2.358 84 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 84 V C 2.435 178.630 176.094 0.168 0.000 1.047 84 V CA 1.711 64.125 62.300 0.189 0.000 1.035 84 V CB -0.481 31.396 31.823 0.089 0.000 0.658 84 V HN 0.411 nan 8.190 nan 0.000 0.452 85 K N -0.378 120.106 120.400 0.141 0.000 2.057 85 K HA -0.178 4.141 4.320 -0.000 0.000 0.207 85 K C 2.078 178.753 176.600 0.124 0.000 1.049 85 K CA 1.906 58.255 56.287 0.104 0.000 0.931 85 K CB -0.396 32.156 32.500 0.085 0.000 0.714 85 K HN 0.519 nan 8.250 nan 0.000 0.440 86 F N 1.989 121.968 119.950 0.049 0.000 2.095 86 F HA -0.268 4.259 4.527 -0.000 0.000 0.298 86 F C 2.304 178.094 175.800 -0.017 0.000 1.104 86 F CA 1.893 59.902 58.000 0.016 0.000 1.232 86 F CB -0.384 38.635 39.000 0.031 0.000 0.987 86 F HN 0.007 nan 8.300 nan 0.000 0.475 87 S N 0.116 115.622 115.700 -0.322 0.000 2.453 87 S HA -0.155 4.315 4.470 -0.000 0.000 0.231 87 S C 1.655 176.193 174.600 -0.104 0.000 1.005 87 S CA 0.939 58.869 58.200 -0.450 0.000 0.949 87 S CB -0.831 62.322 63.200 -0.079 0.000 0.774 87 S HN 0.465 nan 8.310 nan 0.000 0.510 88 N N 2.154 120.850 118.700 -0.006 0.000 2.205 88 N HA -0.068 4.672 4.740 -0.000 0.000 0.186 88 N C 1.218 176.677 175.510 -0.085 0.000 1.015 88 N CA 1.236 54.266 53.050 -0.032 0.000 0.862 88 N CB -0.348 38.108 38.487 -0.051 0.000 0.986 88 N HN 0.531 nan 8.380 nan 0.000 0.429 89 E N -0.225 119.893 120.200 -0.136 0.000 2.494 89 E HA 0.108 4.458 4.350 -0.000 0.000 0.193 89 E C 0.165 176.665 176.600 -0.167 0.000 1.074 89 E CA 0.177 56.495 56.400 -0.136 0.000 0.867 89 E CB 0.091 29.712 29.700 -0.131 0.000 0.924 89 E HN 0.436 nan 8.360 nan 0.000 0.502 90 M N 0.070 119.560 119.600 -0.184 0.000 2.591 90 M HA 0.227 4.707 4.480 -0.000 0.000 0.306 90 M C -0.320 175.984 176.300 0.006 0.000 1.190 90 M CA -0.850 54.284 55.300 -0.276 0.000 0.889 90 M CB 2.071 34.200 32.600 -0.786 0.000 1.728 90 M HN -0.324 nan 8.290 nan 0.000 0.458 91 D N 3.691 124.180 120.400 0.148 0.000 2.494 91 D HA 0.432 5.072 4.640 -0.000 0.000 0.217 91 D C -1.087 175.353 176.300 0.234 0.000 1.153 91 D CA -0.110 54.035 54.000 0.241 0.000 0.954 91 D CB -0.017 40.914 40.800 0.220 0.000 1.034 91 D HN 0.574 nan 8.370 nan 0.000 0.518 92 I N -1.384 119.201 120.570 0.025 0.000 3.170 92 I HA 0.360 4.530 4.170 -0.000 0.000 0.312 92 I C 0.855 176.923 176.117 -0.081 0.000 1.085 92 I CA -1.104 60.145 61.300 -0.085 0.000 0.999 92 I CB 1.762 39.596 38.000 -0.277 0.000 1.233 92 I HN -0.052 nan 8.210 nan 0.000 0.467 93 L N 1.234 122.427 121.223 -0.050 0.000 2.109 93 L HA 0.332 4.672 4.340 -0.000 0.000 0.207 93 L C 1.097 178.032 176.870 0.109 0.000 1.086 93 L CA 1.126 55.989 54.840 0.038 0.000 0.760 93 L CB -0.509 41.543 42.059 -0.012 0.000 0.910 93 L HN 0.949 nan 8.230 nan 0.000 0.437 94 G N -1.482 107.319 108.800 0.001 0.000 2.506 94 G HA2 0.411 4.371 3.960 -0.000 0.000 0.292 94 G HA3 0.411 4.371 3.960 -0.000 0.000 0.292 94 G C -2.209 172.762 174.900 0.117 0.000 1.425 94 G CA -0.357 44.857 45.100 0.190 0.000 0.788 94 G HN -0.283 nan 8.290 nan 0.000 0.490 95 V N -0.336 119.735 119.914 0.261 0.000 2.628 95 V HA 0.892 5.012 4.120 -0.000 0.000 0.306 95 V C -0.197 176.054 176.094 0.261 0.000 1.045 95 V CA -0.015 62.415 62.300 0.217 0.000 0.905 95 V CB 1.872 33.831 31.823 0.226 0.000 0.997 95 V HN 1.328 nan 8.190 nan 0.000 0.436 96 S N 3.764 119.565 115.700 0.167 0.000 2.618 96 S HA 0.847 5.317 4.470 -0.000 0.000 0.277 96 S C -1.102 173.615 174.600 0.195 0.000 1.138 96 S CA -0.090 58.274 58.200 0.273 0.000 0.844 96 S CB 1.998 65.433 63.200 0.391 0.000 1.127 96 S HN 1.262 nan 8.310 nan 0.000 0.474 97 S N 0.904 116.818 115.700 0.358 0.000 2.543 97 S HA 0.513 4.983 4.470 -0.000 0.000 0.273 97 S C -1.229 173.646 174.600 0.458 0.000 1.152 97 S CA -0.719 57.642 58.200 0.270 0.000 0.910 97 S CB 0.510 63.824 63.200 0.191 0.000 1.105 97 S HN 0.967 nan 8.310 nan 0.000 0.465 98 H N 1.185 120.531 119.070 0.461 0.000 2.534 98 H HA 0.730 5.286 4.556 -0.000 0.000 0.364 98 H C 0.844 176.326 175.328 0.257 0.000 1.328 98 H CA -0.163 56.065 56.048 0.300 0.000 1.415 98 H CB 0.120 29.875 29.762 -0.012 0.000 1.573 98 H HN 0.562 nan 8.280 nan 0.000 0.601 99 S N 0.087 116.039 115.700 0.420 0.000 2.608 99 S HA 0.271 4.741 4.470 -0.000 0.000 0.261 99 S C -2.408 172.231 174.600 0.065 0.000 1.314 99 S CA -1.206 57.099 58.200 0.174 0.000 0.992 99 S CB 0.157 63.524 63.200 0.278 0.000 0.935 99 S HN 0.605 nan 8.310 nan 0.000 0.564 100 P HA 0.183 nan 4.420 nan 0.000 0.266 100 P C -0.886 176.583 177.300 0.281 0.000 1.193 100 P CA 0.283 63.312 63.100 -0.119 0.000 0.770 100 P CB -0.090 31.458 31.700 -0.253 0.000 0.836 101 Y N 1.129 121.565 120.300 0.227 0.000 2.705 101 Y HA 0.503 5.053 4.550 -0.000 0.000 0.332 101 Y C 0.926 177.007 175.900 0.302 0.000 1.157 101 Y CA -1.203 57.042 58.100 0.242 0.000 1.091 101 Y CB 0.209 38.733 38.460 0.105 0.000 1.301 101 Y HN 0.512 nan 8.280 nan 0.000 0.488 102 Y N -0.140 120.221 120.300 0.102 0.000 2.739 102 Y HA -0.385 4.165 4.550 0.000 0.000 0.479 102 Y C -0.579 175.198 175.900 -0.205 0.000 1.139 102 Y CA 1.075 59.069 58.100 -0.175 0.000 2.846 102 Y CB -1.711 36.419 38.460 -0.550 0.000 1.043 102 Y HN 0.618 nan 8.280 nan 0.000 0.581 103 F N 5.580 125.629 119.950 0.166 0.000 2.541 103 F HA 0.311 4.838 4.527 -0.000 0.000 0.378 103 F C -1.564 174.283 175.800 0.077 0.000 1.068 103 F CA -1.046 57.017 58.000 0.106 0.000 1.199 103 F CB -0.081 39.022 39.000 0.172 0.000 1.091 103 F HN -0.035 nan 8.300 nan 0.000 0.555 104 P HA 0.284 nan 4.420 nan 0.000 0.280 104 P C -0.535 176.849 177.300 0.139 0.000 1.272 104 P CA -0.574 62.552 63.100 0.043 0.000 0.819 104 P CB 0.853 32.499 31.700 -0.088 0.000 1.122 105 R N -1.560 119.012 120.500 0.121 0.000 3.641 105 R HA -0.138 4.202 4.340 -0.000 0.000 0.286 105 R C -0.246 176.081 176.300 0.045 0.000 1.153 105 R CA 0.166 56.318 56.100 0.087 0.000 0.775 105 R CB -2.454 27.861 30.300 0.025 0.000 1.215 105 R HN 0.458 nan 8.270 nan 0.000 0.474 106 L N 1.315 122.604 121.223 0.110 0.000 2.349 106 L HA 0.351 4.691 4.340 -0.000 0.000 0.275 106 L C -1.557 175.098 176.870 -0.359 0.000 1.115 106 L CA -2.042 52.655 54.840 -0.239 0.000 0.820 106 L CB 0.508 42.442 42.059 -0.208 0.000 1.135 106 L HN -0.198 nan 8.230 nan 0.000 0.445 107 P HA 0.026 nan 4.420 nan 0.000 0.271 107 P C 0.423 177.581 177.300 -0.237 0.000 1.218 107 P CA -0.309 62.555 63.100 -0.394 0.000 0.780 107 P CB 0.691 32.124 31.700 -0.445 0.000 0.901 108 E N 2.455 122.608 120.200 -0.077 0.000 2.130 108 E HA -0.283 4.067 4.350 -0.000 0.000 0.196 108 E C 1.545 178.187 176.600 0.069 0.000 0.998 108 E CA 1.489 57.889 56.400 -0.001 0.000 0.806 108 E CB -0.016 29.708 29.700 0.040 0.000 0.738 108 E HN 0.461 nan 8.360 nan 0.000 0.459 109 K N -0.244 120.221 120.400 0.107 0.000 2.211 109 K HA -0.177 4.143 4.320 -0.000 0.000 0.204 109 K C 1.837 178.611 176.600 0.290 0.000 1.047 109 K CA 1.475 57.873 56.287 0.185 0.000 0.935 109 K CB -0.485 32.125 32.500 0.184 0.000 0.728 109 K HN 0.215 nan 8.250 nan 0.000 0.452 110 F N 1.095 121.031 119.950 -0.023 0.000 2.146 110 F HA -0.162 4.365 4.527 0.000 0.000 0.298 110 F C 2.009 177.799 175.800 -0.017 0.000 1.096 110 F CA 0.054 58.031 58.000 -0.039 0.000 1.275 110 F CB -0.105 38.834 39.000 -0.101 0.000 1.008 110 F HN -0.082 nan 8.300 nan 0.000 0.480 111 L N 0.376 121.693 121.223 0.157 0.000 2.017 111 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 111 L C 2.667 179.713 176.870 0.292 0.000 1.073 111 L CA 1.875 56.799 54.840 0.140 0.000 0.745 111 L CB -1.718 40.399 42.059 0.096 0.000 0.894 111 L HN 0.064 nan 8.230 nan 0.000 0.432 112 A N -0.557 122.404 122.820 0.235 0.000 1.883 112 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 112 A C 2.368 180.074 177.584 0.203 0.000 1.186 112 A CA 1.927 54.099 52.037 0.227 0.000 0.624 112 A CB -0.488 18.602 19.000 0.150 0.000 0.822 112 A HN 0.398 nan 8.150 nan 0.000 0.444 113 K N -1.857 118.630 120.400 0.146 0.000 2.097 113 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 113 K C 1.940 178.586 176.600 0.077 0.000 1.049 113 K CA 1.588 57.922 56.287 0.078 0.000 0.933 113 K CB -0.383 32.120 32.500 0.006 0.000 0.717 113 K HN 0.623 nan 8.250 nan 0.000 0.442 114 Y N 0.578 120.853 120.300 -0.041 0.000 2.070 114 Y HA -0.336 4.214 4.550 -0.000 0.000 0.280 114 Y C 1.906 177.733 175.900 -0.120 0.000 1.148 114 Y CA 1.673 59.694 58.100 -0.132 0.000 1.125 114 Y CB -0.524 37.799 38.460 -0.229 0.000 0.975 114 Y HN 0.024 nan 8.280 nan 0.000 0.492 115 Y N 0.565 120.948 120.300 0.139 0.000 2.224 115 Y HA -0.224 4.326 4.550 -0.000 0.000 0.289 115 Y C 2.455 178.341 175.900 -0.024 0.000 1.146 115 Y CA 1.726 59.845 58.100 0.032 0.000 1.182 115 Y CB -0.381 38.157 38.460 0.129 0.000 0.983 115 Y HN 0.244 nan 8.280 nan 0.000 0.524 116 E N -0.157 120.128 120.200 0.142 0.000 2.118 116 E HA -0.265 4.085 4.350 -0.000 0.000 0.195 116 E C 1.970 178.575 176.600 0.009 0.000 0.992 116 E CA 1.379 57.821 56.400 0.069 0.000 0.804 116 E CB -0.077 29.657 29.700 0.057 0.000 0.741 116 E HN 0.348 nan 8.360 nan 0.000 0.458 117 E N 1.062 121.236 120.200 -0.044 0.000 2.072 117 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 117 E C 1.807 178.351 176.600 -0.093 0.000 0.985 117 E CA 0.916 57.267 56.400 -0.081 0.000 0.801 117 E CB -0.118 29.507 29.700 -0.124 0.000 0.750 117 E HN 0.254 nan 8.360 nan 0.000 0.452 118 I N 0.203 120.691 120.570 -0.136 0.000 2.226 118 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 118 I C 2.298 178.414 176.117 -0.002 0.000 1.100 118 I CA 1.053 62.298 61.300 -0.092 0.000 1.374 118 I CB -0.396 37.538 38.000 -0.109 0.000 1.057 118 I HN 0.173 nan 8.210 nan 0.000 0.413 119 A N 0.536 123.372 122.820 0.028 0.000 1.969 119 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 119 A C 2.425 180.020 177.584 0.018 0.000 1.169 119 A CA 1.346 53.407 52.037 0.039 0.000 0.635 119 A CB -0.584 18.446 19.000 0.050 0.000 0.810 119 A HN 0.330 nan 8.150 nan 0.000 0.445 120 R N -0.822 119.681 120.500 0.005 0.000 2.148 120 R HA -0.006 4.334 4.340 -0.000 0.000 0.227 120 R C 1.261 177.558 176.300 -0.004 0.000 1.103 120 R CA 1.289 57.388 56.100 -0.002 0.000 0.983 120 R CB -0.058 30.236 30.300 -0.009 0.000 0.874 120 R HN 0.454 nan 8.270 nan 0.000 0.451 121 I N -0.590 119.977 120.570 -0.004 0.000 3.939 121 I HA 0.043 4.213 4.170 -0.000 0.000 0.313 121 I C 0.750 176.871 176.117 0.007 0.000 1.274 121 I CA 0.251 61.550 61.300 -0.002 0.000 1.301 121 I CB 0.079 38.077 38.000 -0.004 0.000 1.105 121 I HN -0.025 nan 8.210 nan 0.000 0.427 122 S N 1.357 117.071 115.700 0.022 0.000 2.549 122 S HA 0.095 4.565 4.470 -0.000 0.000 0.279 122 S C 1.229 175.833 174.600 0.006 0.000 1.321 122 S CA 0.032 58.259 58.200 0.044 0.000 1.054 122 S CB 0.582 63.838 63.200 0.093 0.000 0.899 122 S HN 0.378 nan 8.310 nan 0.000 0.497 123 S N 3.630 119.296 115.700 -0.057 0.000 2.568 123 S HA 0.295 4.764 4.470 -0.000 0.000 0.232 123 S C 0.177 174.639 174.600 -0.229 0.000 0.975 123 S CA -0.474 57.637 58.200 -0.148 0.000 0.949 123 S CB -0.140 62.935 63.200 -0.207 0.000 0.829 123 S HN 0.771 nan 8.310 nan 0.000 0.479 124 H N 1.368 120.468 119.070 0.050 0.000 2.616 124 H HA 0.506 5.062 4.556 -0.000 0.000 0.353 124 H C -0.130 175.257 175.328 0.098 0.000 1.170 124 H CA -0.731 55.364 56.048 0.078 0.000 1.212 124 H CB 1.652 31.471 29.762 0.096 0.000 1.653 124 H HN 0.150 nan 8.280 nan 0.000 0.537 125 S N 1.394 117.262 115.700 0.279 0.000 2.552 125 S HA -0.018 4.452 4.470 -0.000 0.000 0.289 125 S C 0.268 174.994 174.600 0.210 0.000 1.304 125 S CA -0.323 57.986 58.200 0.182 0.000 1.063 125 S CB 0.079 63.398 63.200 0.197 0.000 0.848 125 S HN 0.260 nan 8.310 nan 0.000 0.499 126 L N 4.384 125.646 121.223 0.066 0.000 2.275 126 L HA 0.458 4.798 4.340 -0.000 0.000 0.288 126 L C -1.519 175.328 176.870 -0.037 0.000 1.046 126 L CA -0.187 54.713 54.840 0.101 0.000 0.805 126 L CB 0.207 42.307 42.059 0.069 0.000 1.193 126 L HN 0.552 nan 8.230 nan 0.000 0.426 127 Y N 5.944 126.331 120.300 0.146 0.000 2.356 127 Y HA 0.440 4.990 4.550 -0.000 0.000 0.334 127 Y C 0.022 176.036 175.900 0.189 0.000 0.958 127 Y CA -0.873 57.323 58.100 0.160 0.000 1.196 127 Y CB 1.028 39.618 38.460 0.217 0.000 1.137 127 Y HN 0.342 nan 8.280 nan 0.000 0.485 128 I N 4.433 125.109 120.570 0.176 0.000 2.441 128 I HA -0.047 4.123 4.170 -0.000 0.000 0.287 128 I C -0.379 175.926 176.117 0.313 0.000 1.049 128 I CA -0.632 60.757 61.300 0.148 0.000 1.381 128 I CB 0.320 38.239 38.000 -0.135 0.000 1.409 128 I HN 0.493 nan 8.210 nan 0.000 0.523 129 Y N 7.050 127.521 120.300 0.286 0.000 2.402 129 Y HA 0.364 4.914 4.550 -0.000 0.000 0.332 129 Y C -0.362 175.728 175.900 0.316 0.000 0.960 129 Y CA -1.764 56.514 58.100 0.298 0.000 1.228 129 Y CB 0.735 39.465 38.460 0.449 0.000 1.120 129 Y HN 0.569 nan 8.280 nan 0.000 0.491 130 N N 5.378 124.293 118.700 0.357 0.000 2.457 130 N HA 0.184 4.924 4.740 -0.000 0.000 0.250 130 N C -2.048 173.583 175.510 0.201 0.000 0.982 130 N CA -0.153 53.047 53.050 0.250 0.000 0.941 130 N CB 0.253 38.914 38.487 0.290 0.000 1.120 130 N HN 0.485 nan 8.380 nan 0.000 0.505 131 Y N 6.397 126.646 120.300 -0.085 0.000 2.592 131 Y HA 0.428 4.978 4.550 -0.000 0.000 0.354 131 Y C -2.189 173.663 175.900 -0.080 0.000 1.063 131 Y CA -2.467 55.553 58.100 -0.134 0.000 1.205 131 Y CB 1.091 39.319 38.460 -0.387 0.000 1.106 131 Y HN 0.535 nan 8.280 nan 0.000 0.649 132 P HA -0.170 nan 4.420 nan 0.000 0.216 132 P C 1.428 178.677 177.300 -0.086 0.000 1.150 132 P CA 2.422 65.538 63.100 0.028 0.000 0.843 132 P CB 0.301 32.015 31.700 0.023 0.000 0.787 133 A N -0.673 122.101 122.820 -0.076 0.000 2.067 133 A HA 0.006 4.326 4.320 -0.000 0.000 0.219 133 A C 2.188 179.544 177.584 -0.381 0.000 1.158 133 A CA 1.867 53.804 52.037 -0.167 0.000 0.661 133 A CB -1.229 17.754 19.000 -0.029 0.000 0.801 133 A HN 0.232 nan 8.150 nan 0.000 0.452 134 A N -0.916 121.475 122.820 -0.715 0.000 1.942 134 A HA 0.116 4.436 4.320 -0.000 0.000 0.209 134 A C 2.310 179.667 177.584 -0.378 0.000 1.214 134 A CA 1.831 53.440 52.037 -0.714 0.000 0.686 134 A CB -0.696 17.560 19.000 -1.240 0.000 0.871 134 A HN 0.650 nan 8.150 nan 0.000 0.460 135 T N -5.040 109.358 114.554 -0.259 0.000 3.044 135 T HA 0.397 4.747 4.350 -0.000 0.000 0.255 135 T C 1.495 176.165 174.700 -0.051 0.000 1.073 135 T CA 1.306 63.392 62.100 -0.024 0.000 1.125 135 T CB 0.242 69.186 68.868 0.127 0.000 0.908 135 T HN 1.668 nan 8.240 nan 0.000 0.480 136 G N 0.323 109.008 108.800 -0.192 0.000 2.175 136 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.244 136 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.244 136 G C -0.192 174.340 174.900 -0.614 0.000 0.982 136 G CA 0.069 44.921 45.100 -0.414 0.000 0.641 136 G HN 0.653 nan 8.290 nan 0.000 0.527 137 Y N 0.096 120.416 120.300 0.033 0.000 2.477 137 Y HA 0.617 5.167 4.550 -0.000 0.000 0.347 137 Y C -0.561 175.396 175.900 0.096 0.000 0.981 137 Y CA -1.171 56.969 58.100 0.067 0.000 1.033 137 Y CB 2.090 40.605 38.460 0.092 0.000 1.245 137 Y HN 0.036 nan 8.280 nan 0.000 0.455 138 D N 2.897 123.455 120.400 0.264 0.000 2.349 138 D HA 0.344 4.984 4.640 -0.000 0.000 0.232 138 D C -0.698 175.768 176.300 0.277 0.000 1.071 138 D CA -0.307 53.843 54.000 0.250 0.000 0.832 138 D CB 0.839 41.765 40.800 0.211 0.000 1.086 138 D HN 0.455 nan 8.370 nan 0.000 0.504 139 I N 6.301 127.049 120.570 0.296 0.000 2.421 139 I HA 0.176 4.346 4.170 -0.000 0.000 0.291 139 I C -1.778 174.494 176.117 0.258 0.000 1.089 139 I CA -1.384 60.065 61.300 0.247 0.000 1.354 139 I CB 0.714 38.828 38.000 0.190 0.000 1.413 139 I HN 0.194 nan 8.210 nan 0.000 0.513 140 P HA 0.288 nan 4.420 nan 0.000 0.286 140 P C -2.318 175.068 177.300 0.144 0.000 1.261 140 P CA -2.016 61.175 63.100 0.153 0.000 0.821 140 P CB 0.754 32.514 31.700 0.100 0.000 1.013 141 P HA -0.204 nan 4.420 nan 0.000 0.218 141 P C 1.551 178.889 177.300 0.064 0.000 1.150 141 P CA 1.741 64.912 63.100 0.119 0.000 0.841 141 P CB -0.366 31.379 31.700 0.075 0.000 0.784 142 S N -0.562 115.170 115.700 0.053 0.000 2.380 142 S HA -0.201 4.269 4.470 -0.000 0.000 0.229 142 S C 1.843 176.470 174.600 0.045 0.000 1.043 142 S CA 1.424 59.649 58.200 0.043 0.000 1.038 142 S CB -1.075 62.153 63.200 0.045 0.000 0.872 142 S HN 0.225 nan 8.310 nan 0.000 0.456 143 I N 0.693 121.297 120.570 0.056 0.000 2.584 143 I HA -0.020 4.150 4.170 -0.000 0.000 0.255 143 I C 1.847 177.978 176.117 0.023 0.000 1.145 143 I CA 0.648 61.980 61.300 0.054 0.000 1.462 143 I CB -0.264 37.785 38.000 0.081 0.000 1.102 143 I HN 0.206 nan 8.210 nan 0.000 0.433 144 L N 0.625 121.853 121.223 0.007 0.000 2.156 144 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 144 L C 2.367 179.224 176.870 -0.021 0.000 1.095 144 L CA 1.229 56.048 54.840 -0.035 0.000 0.770 144 L CB -0.548 41.483 42.059 -0.047 0.000 0.914 144 L HN 0.153 nan 8.230 nan 0.000 0.439 145 K N -0.426 119.976 120.400 0.002 0.000 2.211 145 K HA -0.165 4.155 4.320 -0.000 0.000 0.204 145 K C 2.344 178.945 176.600 0.001 0.000 1.047 145 K CA 1.480 57.768 56.287 0.001 0.000 0.935 145 K CB -0.162 32.344 32.500 0.010 0.000 0.728 145 K HN 0.114 nan 8.250 nan 0.000 0.452 146 S N 0.211 115.916 115.700 0.008 0.000 2.446 146 S HA 0.065 4.535 4.470 -0.000 0.000 0.225 146 S C 0.672 175.278 174.600 0.010 0.000 1.016 146 S CA 0.110 58.318 58.200 0.013 0.000 0.943 146 S CB 0.093 63.309 63.200 0.026 0.000 0.786 146 S HN 0.069 nan 8.310 nan 0.000 0.508 147 L N 2.105 123.328 121.223 0.002 0.000 2.399 147 L HA 0.438 4.778 4.340 -0.000 0.000 0.265 147 L C -2.091 174.768 176.870 -0.017 0.000 1.089 147 L CA -2.227 52.613 54.840 -0.001 0.000 0.802 147 L CB 0.643 42.696 42.059 -0.011 0.000 1.180 147 L HN 0.030 nan 8.230 nan 0.000 0.454 148 P HA 0.140 nan 4.420 nan 0.000 0.225 148 P C -0.651 176.620 177.300 -0.047 0.000 1.830 148 P CA -0.162 62.924 63.100 -0.023 0.000 1.051 148 P CB 0.176 31.871 31.700 -0.008 0.000 1.929 149 V N 3.249 123.118 119.914 -0.074 0.000 2.508 149 V HA 0.071 4.191 4.120 -0.000 0.000 0.281 149 V C 1.760 177.758 176.094 -0.160 0.000 1.041 149 V CA 0.285 62.511 62.300 -0.123 0.000 1.016 149 V CB 1.266 33.004 31.823 -0.142 0.000 0.984 149 V HN 0.240 nan 8.190 nan 0.000 0.478 150 K N 3.847 124.095 120.400 -0.253 0.000 2.244 150 K HA 0.345 4.665 4.320 -0.000 0.000 0.200 150 K C 0.605 176.964 176.600 -0.402 0.000 1.052 150 K CA 1.088 57.190 56.287 -0.309 0.000 0.980 150 K CB 0.435 32.717 32.500 -0.362 0.000 0.838 150 K HN 0.833 nan 8.250 nan 0.000 0.481 151 G N -0.010 108.441 108.800 -0.582 0.000 2.690 151 G HA2 0.626 4.586 3.960 -0.000 0.000 0.291 151 G HA3 0.626 4.586 3.960 -0.000 0.000 0.291 151 G C -1.569 173.241 174.900 -0.150 0.000 1.403 151 G CA -0.786 44.101 45.100 -0.356 0.000 0.864 151 G HN 0.068 nan 8.290 nan 0.000 0.480 152 I N 0.359 120.901 120.570 -0.047 0.000 2.569 152 I HA 0.384 4.554 4.170 -0.000 0.000 0.290 152 I C -0.431 175.753 176.117 0.112 0.000 1.088 152 I CA -0.818 60.461 61.300 -0.036 0.000 1.047 152 I CB 2.692 40.494 38.000 -0.331 0.000 1.237 152 I HN 0.387 nan 8.210 nan 0.000 0.421 153 K N 4.619 125.117 120.400 0.164 0.000 2.281 153 K HA 0.298 4.618 4.320 -0.000 0.000 0.272 153 K C -1.209 175.500 176.600 0.181 0.000 1.048 153 K CA -0.370 55.989 56.287 0.120 0.000 0.898 153 K CB 0.997 33.394 32.500 -0.173 0.000 1.128 153 K HN 0.480 nan 8.250 nan 0.000 0.460 154 D N 3.194 123.696 120.400 0.170 0.000 2.392 154 D HA 0.158 4.798 4.640 -0.000 0.000 0.228 154 D C -1.153 175.232 176.300 0.143 0.000 1.074 154 D CA -0.243 53.900 54.000 0.237 0.000 0.838 154 D CB 1.316 42.351 40.800 0.391 0.000 1.067 154 D HN 0.349 nan 8.370 nan 0.000 0.511 155 T N 4.829 119.437 114.554 0.090 0.000 2.762 155 T HA 0.395 4.745 4.350 -0.000 0.000 0.303 155 T C -0.385 174.311 174.700 -0.006 0.000 0.977 155 T CA -0.635 61.429 62.100 -0.060 0.000 0.961 155 T CB 0.018 68.639 68.868 -0.410 0.000 0.944 155 T HN 0.303 nan 8.240 nan 0.000 0.481 156 N N 1.815 120.511 118.700 -0.006 0.000 2.516 156 N HA 0.065 4.804 4.740 -0.000 0.000 0.268 156 N C 0.134 175.639 175.510 -0.010 0.000 1.096 156 N CA -0.439 52.590 53.050 -0.036 0.000 0.954 156 N CB 1.925 40.326 38.487 -0.143 0.000 1.676 156 N HN 0.213 nan 8.380 nan 0.000 0.490 157 Q N 0.191 119.986 119.800 -0.010 0.000 2.472 157 Q HA -0.004 4.336 4.340 -0.000 0.000 0.208 157 Q C -0.484 175.512 176.000 -0.006 0.000 0.958 157 Q CA 0.741 56.544 55.803 0.001 0.000 0.932 157 Q CB -0.033 28.708 28.738 0.004 0.000 1.007 157 Q HN 0.479 nan 8.270 nan 0.000 0.508 158 D N 0.417 120.812 120.400 -0.008 0.000 2.456 158 D HA 0.098 4.738 4.640 -0.000 0.000 0.219 158 D C 0.952 177.271 176.300 0.032 0.000 1.126 158 D CA -0.146 53.855 54.000 0.002 0.000 0.890 158 D CB 0.368 41.175 40.800 0.012 0.000 1.025 158 D HN 0.007 nan 8.370 nan 0.000 0.511 159 L N 2.928 124.151 121.223 -0.001 0.000 2.127 159 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 159 L C 2.384 179.264 176.870 0.016 0.000 1.089 159 L CA 1.307 56.154 54.840 0.012 0.000 0.757 159 L CB -0.259 41.779 42.059 -0.035 0.000 0.899 159 L HN 0.461 nan 8.230 nan 0.000 0.434 160 A N -1.080 121.738 122.820 -0.003 0.000 2.024 160 A HA -0.290 4.030 4.320 -0.000 0.000 0.220 160 A C 2.251 179.820 177.584 -0.025 0.000 1.164 160 A CA 1.753 53.779 52.037 -0.018 0.000 0.643 160 A CB -0.825 18.161 19.000 -0.024 0.000 0.806 160 A HN 0.524 nan 8.150 nan 0.000 0.451 161 H N 0.100 119.120 119.070 -0.084 0.000 2.326 161 H HA -0.047 4.509 4.556 -0.000 0.000 0.301 161 H C 2.127 177.345 175.328 -0.183 0.000 1.081 161 H CA 1.832 57.795 56.048 -0.141 0.000 1.334 161 H CB -0.009 29.703 29.762 -0.084 0.000 1.385 161 H HN 0.453 nan 8.280 nan 0.000 0.504 162 S N 0.725 116.499 115.700 0.123 0.000 2.383 162 S HA -0.107 4.363 4.470 -0.000 0.000 0.227 162 S C 2.203 176.843 174.600 0.065 0.000 1.026 162 S CA 0.796 59.102 58.200 0.177 0.000 0.981 162 S CB -0.251 63.056 63.200 0.178 0.000 0.818 162 S HN 0.220 nan 8.310 nan 0.000 0.472 163 L N 1.915 123.136 121.223 -0.004 0.000 2.201 163 L HA 0.059 4.399 4.340 -0.000 0.000 0.212 163 L C 2.186 179.014 176.870 -0.069 0.000 1.105 163 L CA 1.517 56.343 54.840 -0.023 0.000 0.775 163 L CB -0.528 41.515 42.059 -0.026 0.000 0.913 163 L HN 0.280 nan 8.230 nan 0.000 0.440 164 E N -1.846 118.251 120.200 -0.172 0.000 2.150 164 E HA -0.249 4.100 4.350 -0.000 0.000 0.193 164 E C 1.972 178.458 176.600 -0.189 0.000 0.985 164 E CA 1.090 57.353 56.400 -0.229 0.000 0.814 164 E CB -0.103 29.373 29.700 -0.373 0.000 0.752 164 E HN 0.539 nan 8.360 nan 0.000 0.466 165 Y N 0.681 120.912 120.300 -0.115 0.000 2.163 165 Y HA -0.156 4.394 4.550 0.000 0.000 0.288 165 Y C 2.351 178.205 175.900 -0.077 0.000 1.136 165 Y CA 1.367 59.411 58.100 -0.093 0.000 1.147 165 Y CB -0.481 37.932 38.460 -0.077 0.000 0.987 165 Y HN -0.058 nan 8.280 nan 0.000 0.509 166 K N 0.477 120.931 120.400 0.091 0.000 2.074 166 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 166 K C 1.838 178.439 176.600 0.002 0.000 1.048 166 K CA 1.480 57.779 56.287 0.020 0.000 0.926 166 K CB -0.554 31.945 32.500 -0.001 0.000 0.713 166 K HN 0.291 nan 8.250 nan 0.000 0.444 167 L N -0.113 121.105 121.223 -0.008 0.000 2.131 167 L HA -0.084 4.256 4.340 -0.000 0.000 0.206 167 L C 1.418 178.280 176.870 -0.013 0.000 1.087 167 L CA 1.084 55.913 54.840 -0.018 0.000 0.767 167 L CB -0.290 41.749 42.059 -0.033 0.000 0.917 167 L HN 0.177 nan 8.230 nan 0.000 0.441 168 N N -0.437 118.259 118.700 -0.006 0.000 2.424 168 N HA 0.125 4.865 4.740 -0.000 0.000 0.178 168 N C 0.058 175.577 175.510 0.014 0.000 1.060 168 N CA 0.565 53.615 53.050 0.000 0.000 0.901 168 N CB 0.330 38.813 38.487 -0.005 0.000 0.979 168 N HN 0.167 nan 8.380 nan 0.000 0.451 169 L N 1.288 122.524 121.223 0.022 0.000 2.445 169 L HA 0.441 4.781 4.340 -0.000 0.000 0.252 169 L C -2.525 174.336 176.870 -0.015 0.000 1.105 169 L CA -1.781 53.062 54.840 0.005 0.000 0.943 169 L CB 1.251 43.314 42.059 0.007 0.000 1.277 169 L HN -0.286 nan 8.230 nan 0.000 0.465 170 P HA 0.063 nan 4.420 nan 0.000 0.261 170 P C 1.065 178.347 177.300 -0.031 0.000 1.183 170 P CA 0.868 63.955 63.100 -0.021 0.000 0.761 170 P CB 0.937 32.627 31.700 -0.017 0.000 0.785 171 G N 1.516 110.295 108.800 -0.036 0.000 2.225 171 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.254 171 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.254 171 G C 0.175 175.037 174.900 -0.064 0.000 0.988 171 G CA -0.049 45.026 45.100 -0.042 0.000 0.625 171 G HN 0.542 nan 8.290 nan 0.000 0.527 172 V N 2.538 122.406 119.914 -0.077 0.000 2.637 172 V HA 0.372 4.492 4.120 -0.000 0.000 0.296 172 V C 0.592 176.598 176.094 -0.147 0.000 1.046 172 V CA -0.371 61.859 62.300 -0.117 0.000 1.066 172 V CB 1.475 33.225 31.823 -0.121 0.000 0.968 172 V HN 0.227 nan 8.190 nan 0.000 0.483 173 K N 3.900 124.183 120.400 -0.196 0.000 2.297 173 K HA 0.450 4.770 4.320 -0.000 0.000 0.286 173 K C -0.660 175.661 176.600 -0.465 0.000 1.053 173 K CA -0.229 55.869 56.287 -0.314 0.000 0.940 173 K CB 1.488 33.826 32.500 -0.270 0.000 1.019 173 K HN 0.419 nan 8.250 nan 0.000 0.475 174 V N 4.742 124.359 119.914 -0.494 0.000 2.495 174 V HA 0.389 4.509 4.120 -0.000 0.000 0.298 174 V C -0.988 174.815 176.094 -0.485 0.000 1.031 174 V CA -0.896 61.182 62.300 -0.369 0.000 0.871 174 V CB 0.757 32.517 31.823 -0.104 0.000 0.988 174 V HN 0.552 nan 8.190 nan 0.000 0.432 175 Y N 2.835 123.146 120.300 0.019 0.000 2.391 175 Y HA 0.438 4.988 4.550 -0.000 0.000 0.341 175 Y C 0.349 176.247 175.900 -0.004 0.000 0.965 175 Y CA -0.690 57.407 58.100 -0.006 0.000 1.067 175 Y CB 1.573 40.004 38.460 -0.048 0.000 1.199 175 Y HN 0.581 nan 8.280 nan 0.000 0.450 176 N N 1.277 120.062 118.700 0.141 0.000 2.498 176 N HA 0.196 4.936 4.740 -0.000 0.000 0.287 176 N C 0.435 175.958 175.510 0.022 0.000 1.097 176 N CA 0.055 53.157 53.050 0.087 0.000 0.973 176 N CB 1.841 40.377 38.487 0.081 0.000 1.153 176 N HN 1.026 nan 8.380 nan 0.000 0.472 177 G N 0.936 109.721 108.800 -0.024 0.000 3.523 177 G HA2 0.016 3.976 3.960 -0.000 0.000 0.270 177 G HA3 0.016 3.976 3.960 -0.000 0.000 0.270 177 G C 0.087 174.916 174.900 -0.119 0.000 1.134 177 G CA -0.183 44.854 45.100 -0.105 0.000 0.825 177 G HN 0.498 nan 8.290 nan 0.000 0.534 178 S N -0.101 115.550 115.700 -0.083 0.000 2.462 178 S HA 0.265 4.735 4.470 -0.000 0.000 0.294 178 S C 1.161 175.681 174.600 -0.134 0.000 1.144 178 S CA -0.795 57.345 58.200 -0.100 0.000 1.088 178 S CB 0.879 64.051 63.200 -0.046 0.000 1.009 178 S HN 0.197 nan 8.310 nan 0.000 0.484 179 N N 2.522 121.069 118.700 -0.256 0.000 2.331 179 N HA -0.084 4.656 4.740 -0.000 0.000 0.180 179 N C 1.610 176.987 175.510 -0.220 0.000 1.019 179 N CA 1.650 54.477 53.050 -0.371 0.000 0.881 179 N CB -0.352 37.559 38.487 -0.960 0.000 0.972 179 N HN 0.855 nan 8.380 nan 0.000 0.435 180 T N -1.863 112.606 114.554 -0.141 0.000 3.148 180 T HA 0.179 4.529 4.350 -0.000 0.000 0.253 180 T C 1.438 176.179 174.700 0.068 0.000 1.134 180 T CA 0.280 62.362 62.100 -0.031 0.000 1.051 180 T CB -0.090 68.775 68.868 -0.005 0.000 0.959 180 T HN 0.084 nan 8.240 nan 0.000 0.525 181 L N -0.410 120.861 121.223 0.079 0.000 3.016 181 L HA 0.478 4.818 4.340 -0.000 0.000 0.267 181 L C 1.723 178.690 176.870 0.162 0.000 1.182 181 L CA -0.224 54.752 54.840 0.226 0.000 0.997 181 L CB -0.063 42.120 42.059 0.207 0.000 1.354 181 L HN 0.131 nan 8.230 nan 0.000 0.569 182 I N 0.079 120.682 120.570 0.055 0.000 2.145 182 I HA -0.422 3.748 4.170 -0.000 0.000 0.244 182 I C 2.534 178.671 176.117 0.034 0.000 1.075 182 I CA 2.205 63.522 61.300 0.028 0.000 1.332 182 I CB -0.341 37.655 38.000 -0.006 0.000 1.033 182 I HN 0.334 nan 8.210 nan 0.000 0.410 183 Y N 0.781 120.989 120.300 -0.154 0.000 2.151 183 Y HA -0.351 4.199 4.550 -0.000 0.000 0.284 183 Y C 2.358 178.137 175.900 -0.201 0.000 1.166 183 Y CA 1.834 59.791 58.100 -0.239 0.000 1.163 183 Y CB -0.376 37.831 38.460 -0.421 0.000 0.974 183 Y HN 0.102 nan 8.280 nan 0.000 0.511 184 Y N -0.848 119.488 120.300 0.059 0.000 2.286 184 Y HA -0.125 4.425 4.550 -0.000 0.000 0.293 184 Y C 2.736 178.598 175.900 -0.062 0.000 1.124 184 Y CA 1.283 59.365 58.100 -0.030 0.000 1.178 184 Y CB -0.832 37.668 38.460 0.067 0.000 1.010 184 Y HN 0.045 nan 8.280 nan 0.000 0.536 185 S N 0.210 115.982 115.700 0.120 0.000 2.368 185 S HA -0.125 4.345 4.470 -0.000 0.000 0.224 185 S C 1.956 176.561 174.600 0.008 0.000 1.029 185 S CA 1.039 59.279 58.200 0.066 0.000 0.988 185 S CB -0.602 62.641 63.200 0.070 0.000 0.838 185 S HN 0.360 nan 8.310 nan 0.000 0.462 186 L N 0.747 121.948 121.223 -0.037 0.000 2.450 186 L HA 0.037 4.377 4.340 -0.000 0.000 0.224 186 L C 1.325 178.133 176.870 -0.105 0.000 1.149 186 L CA 0.758 55.558 54.840 -0.066 0.000 0.816 186 L CB -0.355 41.653 42.059 -0.085 0.000 0.932 186 L HN 0.280 nan 8.230 nan 0.000 0.449 187 L N -1.715 119.428 121.223 -0.133 0.000 2.766 187 L HA 0.113 4.453 4.340 -0.000 0.000 0.242 187 L C 1.460 178.297 176.870 -0.056 0.000 1.136 187 L CA 0.252 55.014 54.840 -0.131 0.000 0.933 187 L CB 0.290 42.211 42.059 -0.230 0.000 1.241 187 L HN 0.254 nan 8.230 nan 0.000 0.522 188 S N -2.378 113.306 115.700 -0.026 0.000 2.546 188 S HA 0.303 4.773 4.470 -0.000 0.000 0.282 188 S C 0.363 174.957 174.600 -0.010 0.000 1.074 188 S CA -0.441 57.753 58.200 -0.009 0.000 1.254 188 S CB 0.493 63.699 63.200 0.010 0.000 1.103 188 S HN 0.073 nan 8.310 nan 0.000 0.589 189 L N 1.250 122.469 121.223 -0.006 0.000 2.558 189 L HA 0.608 4.948 4.340 -0.000 0.000 0.260 189 L C 0.426 177.275 176.870 -0.035 0.000 1.130 189 L CA -0.885 53.942 54.840 -0.022 0.000 1.049 189 L CB 0.484 42.541 42.059 -0.002 0.000 1.758 189 L HN -0.026 nan 8.230 nan 0.000 0.555 190 D N -0.434 119.913 120.400 -0.089 0.000 2.349 190 D HA 0.265 4.905 4.640 -0.000 0.000 0.214 190 D C 0.486 176.860 176.300 0.123 0.000 1.063 190 D CA 0.608 54.566 54.000 -0.069 0.000 0.847 190 D CB 1.329 41.975 40.800 -0.258 0.000 0.933 190 D HN 0.659 nan 8.370 nan 0.000 0.513 191 G N 0.092 109.009 108.800 0.195 0.000 2.350 191 G HA2 0.284 4.244 3.960 -0.000 0.000 0.276 191 G HA3 0.284 4.244 3.960 -0.000 0.000 0.276 191 G C -1.573 173.479 174.900 0.253 0.000 1.313 191 G CA -0.198 45.070 45.100 0.280 0.000 0.903 191 G HN 0.216 nan 8.290 nan 0.000 0.490 192 V N -3.056 116.927 119.914 0.115 0.000 3.049 192 V HA 0.880 5.000 4.120 -0.000 0.000 0.309 192 V C -0.714 175.307 176.094 -0.121 0.000 1.148 192 V CA -1.039 61.274 62.300 0.021 0.000 0.990 192 V CB 1.759 33.575 31.823 -0.013 0.000 1.039 192 V HN 1.286 nan 8.190 nan 0.000 0.430 193 V N 2.712 122.530 119.914 -0.160 0.000 2.289 193 V HA 0.827 4.947 4.120 -0.000 0.000 0.272 193 V C 0.465 176.450 176.094 -0.181 0.000 1.026 193 V CA 0.215 62.360 62.300 -0.258 0.000 0.807 193 V CB 0.774 32.327 31.823 -0.450 0.000 1.044 193 V HN 1.372 nan 8.190 nan 0.000 0.443 194 A N 2.963 125.704 122.820 -0.131 0.000 2.318 194 A HA 0.636 4.956 4.320 -0.000 0.000 0.317 194 A C 1.197 178.756 177.584 -0.042 0.000 1.159 194 A CA 0.156 52.129 52.037 -0.107 0.000 0.799 194 A CB 1.525 20.458 19.000 -0.111 0.000 1.194 194 A HN 0.930 nan 8.150 nan 0.000 0.479 195 S N 2.351 118.052 115.700 0.003 0.000 2.383 195 S HA -0.165 4.305 4.470 -0.000 0.000 0.229 195 S C 1.291 176.061 174.600 0.284 0.000 1.030 195 S CA 1.585 59.875 58.200 0.150 0.000 1.002 195 S CB -0.591 62.739 63.200 0.217 0.000 0.829 195 S HN 0.572 nan 8.310 nan 0.000 0.467 196 F N 3.507 123.412 119.950 -0.076 0.000 2.408 196 F HA 0.013 4.540 4.527 -0.000 0.000 0.300 196 F C 2.784 178.290 175.800 -0.490 0.000 1.090 196 F CA 0.614 58.411 58.000 -0.339 0.000 1.427 196 F CB -1.783 36.988 39.000 -0.382 0.000 1.070 196 F HN 0.479 nan 8.300 nan 0.000 0.549 197 T N -2.779 111.731 114.554 -0.074 0.000 2.897 197 T HA -0.206 4.144 4.350 -0.000 0.000 0.271 197 T C 1.809 176.455 174.700 -0.089 0.000 1.084 197 T CA 1.265 63.295 62.100 -0.116 0.000 1.123 197 T CB -0.495 68.325 68.868 -0.079 0.000 0.865 197 T HN 0.253 nan 8.240 nan 0.000 0.496 198 N N 1.156 119.861 118.700 0.008 0.000 2.223 198 N HA -0.029 4.711 4.740 -0.000 0.000 0.185 198 N C 1.373 177.007 175.510 0.205 0.000 1.016 198 N CA 1.791 54.946 53.050 0.175 0.000 0.863 198 N CB -0.180 38.463 38.487 0.259 0.000 0.983 198 N HN 0.820 nan 8.380 nan 0.000 0.429 199 F N -0.649 119.248 119.950 -0.089 0.000 2.778 199 F HA 0.383 4.910 4.527 -0.000 0.000 0.314 199 F C 0.913 176.540 175.800 -0.289 0.000 1.073 199 F CA -0.549 57.319 58.000 -0.220 0.000 1.218 199 F CB -0.179 38.578 39.000 -0.405 0.000 1.037 199 F HN -0.189 nan 8.300 nan 0.000 0.594 200 I N -1.208 118.908 120.570 -0.758 0.000 2.998 200 I HA 0.454 4.624 4.170 -0.000 0.000 0.338 200 I C -2.081 173.889 176.117 -0.245 0.000 1.413 200 I CA -1.984 59.048 61.300 -0.447 0.000 0.880 200 I CB 0.476 38.150 38.000 -0.543 0.000 2.051 200 I HN -0.245 nan 8.210 nan 0.000 0.561 201 P HA -0.213 nan 4.420 nan 0.000 0.216 201 P C 1.402 178.667 177.300 -0.058 0.000 1.153 201 P CA 1.692 64.735 63.100 -0.094 0.000 0.848 201 P CB 0.115 31.779 31.700 -0.060 0.000 0.787 202 E N 0.480 120.663 120.200 -0.028 0.000 2.118 202 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 202 E C 2.020 178.613 176.600 -0.012 0.000 0.992 202 E CA 1.200 57.595 56.400 -0.008 0.000 0.804 202 E CB -1.682 28.030 29.700 0.020 0.000 0.741 202 E HN 0.111 nan 8.360 nan 0.000 0.458 203 V N 1.803 121.705 119.914 -0.021 0.000 2.358 203 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 203 V C 2.595 178.675 176.094 -0.023 0.000 1.047 203 V CA 1.686 63.977 62.300 -0.015 0.000 1.035 203 V CB -0.464 31.345 31.823 -0.023 0.000 0.658 203 V HN 0.193 nan 8.190 nan 0.000 0.452 204 I N -0.470 120.073 120.570 -0.044 0.000 2.353 204 I HA -0.131 4.039 4.170 -0.000 0.000 0.248 204 I C 2.305 178.405 176.117 -0.029 0.000 1.119 204 I CA 0.844 62.121 61.300 -0.038 0.000 1.417 204 I CB -0.328 37.637 38.000 -0.058 0.000 1.078 204 I HN 0.127 nan 8.210 nan 0.000 0.421 205 V N 1.058 120.953 119.914 -0.032 0.000 2.515 205 V HA -0.259 3.861 4.120 -0.000 0.000 0.250 205 V C 2.492 178.576 176.094 -0.017 0.000 1.058 205 V CA 1.709 63.994 62.300 -0.026 0.000 1.064 205 V CB -0.612 31.195 31.823 -0.027 0.000 0.675 205 V HN 0.336 nan 8.190 nan 0.000 0.461 206 K N 0.189 120.581 120.400 -0.013 0.000 2.097 206 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 206 K C 2.178 178.778 176.600 0.000 0.000 1.050 206 K CA 1.379 57.662 56.287 -0.008 0.000 0.938 206 K CB -0.251 32.247 32.500 -0.004 0.000 0.718 206 K HN 0.514 nan 8.250 nan 0.000 0.442 207 Q N -0.250 119.552 119.800 0.005 0.000 2.061 207 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 207 Q C 2.237 178.243 176.000 0.010 0.000 0.984 207 Q CA 1.754 57.569 55.803 0.020 0.000 0.846 207 Q CB -0.189 28.565 28.738 0.028 0.000 0.902 207 Q HN 0.262 nan 8.270 nan 0.000 0.421 208 R N 0.559 121.056 120.500 -0.005 0.000 2.081 208 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 208 R C 1.239 177.532 176.300 -0.011 0.000 1.131 208 R CA 1.734 57.826 56.100 -0.013 0.000 0.960 208 R CB 0.038 30.329 30.300 -0.015 0.000 0.856 208 R HN 0.243 nan 8.270 nan 0.000 0.436 209 D N 0.650 121.044 120.400 -0.009 0.000 2.144 209 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 209 D C 1.991 178.288 176.300 -0.005 0.000 0.978 209 D CA 0.933 54.928 54.000 -0.008 0.000 0.833 209 D CB -0.153 40.641 40.800 -0.011 0.000 0.961 209 D HN 0.262 nan 8.370 nan 0.000 0.470 210 L N 0.326 121.550 121.223 0.001 0.000 2.056 210 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 210 L C 2.446 179.321 176.870 0.009 0.000 1.078 210 L CA 0.721 55.566 54.840 0.009 0.000 0.749 210 L CB -0.229 41.843 42.059 0.021 0.000 0.901 210 L HN 0.013 nan 8.230 nan 0.000 0.433 211 I N -0.299 120.273 120.570 0.002 0.000 2.315 211 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 211 I C 2.607 178.712 176.117 -0.019 0.000 1.117 211 I CA 1.183 62.472 61.300 -0.017 0.000 1.404 211 I CB -0.251 37.716 38.000 -0.056 0.000 1.071 211 I HN 0.235 nan 8.210 nan 0.000 0.419 212 K N 0.866 121.257 120.400 -0.015 0.000 2.209 212 K HA -0.182 4.137 4.320 -0.000 0.000 0.204 212 K C 1.863 178.459 176.600 -0.008 0.000 1.048 212 K CA 1.261 57.541 56.287 -0.012 0.000 0.940 212 K CB 0.091 32.585 32.500 -0.010 0.000 0.729 212 K HN 0.399 nan 8.250 nan 0.000 0.451 213 Q N -1.183 118.615 119.800 -0.004 0.000 2.403 213 Q HA 0.078 4.418 4.340 -0.000 0.000 0.203 213 Q C 0.639 176.640 176.000 0.002 0.000 0.932 213 Q CA 0.491 56.293 55.803 -0.001 0.000 0.945 213 Q CB 0.835 29.573 28.738 -0.001 0.000 1.045 213 Q HN 0.574 nan 8.270 nan 0.000 0.511 214 G N 1.813 110.615 108.800 0.002 0.000 2.143 214 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.249 214 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.249 214 G C 0.007 174.917 174.900 0.018 0.000 0.981 214 G CA -0.042 45.062 45.100 0.006 0.000 0.665 214 G HN 0.239 nan 8.290 nan 0.000 0.528 215 K N 0.931 121.344 120.400 0.021 0.000 2.518 215 K HA 0.494 4.814 4.320 -0.000 0.000 0.244 215 K C 1.823 178.457 176.600 0.056 0.000 1.232 215 K CA -0.525 55.781 56.287 0.030 0.000 1.189 215 K CB 0.078 32.591 32.500 0.021 0.000 1.737 215 K HN 0.331 nan 8.250 nan 0.000 0.333 216 L N 0.236 121.506 121.223 0.078 0.000 2.056 216 L HA -0.203 4.137 4.340 -0.000 0.000 0.207 216 L C 1.411 178.372 176.870 0.152 0.000 1.078 216 L CA 1.072 56.010 54.840 0.164 0.000 0.749 216 L CB -0.286 41.877 42.059 0.174 0.000 0.901 216 L HN 0.453 nan 8.230 nan 0.000 0.433 217 D N 0.506 120.948 120.400 0.069 0.000 2.116 217 D HA -0.200 4.440 4.640 -0.000 0.000 0.193 217 D C 1.789 178.085 176.300 -0.006 0.000 0.998 217 D CA 1.442 55.450 54.000 0.013 0.000 0.836 217 D CB -0.224 40.582 40.800 0.011 0.000 0.951 217 D HN 0.287 nan 8.370 nan 0.000 0.449 218 D N 0.143 120.554 120.400 0.017 0.000 2.117 218 D HA -0.097 4.543 4.640 -0.000 0.000 0.197 218 D C 1.969 178.276 176.300 0.013 0.000 0.987 218 D CA 1.351 55.358 54.000 0.011 0.000 0.829 218 D CB -0.385 40.426 40.800 0.018 0.000 0.961 218 D HN 0.180 nan 8.370 nan 0.000 0.460 219 A N 0.427 123.282 122.820 0.057 0.000 1.969 219 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 219 A C 2.088 179.672 177.584 0.001 0.000 1.169 219 A CA 0.772 52.870 52.037 0.101 0.000 0.635 219 A CB -0.520 18.613 19.000 0.221 0.000 0.810 219 A HN 0.228 nan 8.150 nan 0.000 0.445 220 L N -0.563 120.540 121.223 -0.200 0.000 2.109 220 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 220 L C 2.310 179.009 176.870 -0.284 0.000 1.086 220 L CA 1.480 55.968 54.840 -0.587 0.000 0.760 220 L CB -0.486 41.160 42.059 -0.687 0.000 0.910 220 L HN 0.200 nan 8.230 nan 0.000 0.437 221 R N -0.341 120.072 120.500 -0.144 0.000 2.081 221 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 221 R C 2.239 178.510 176.300 -0.049 0.000 1.131 221 R CA 1.458 57.512 56.100 -0.077 0.000 0.960 221 R CB -0.991 29.287 30.300 -0.037 0.000 0.856 221 R HN 0.410 nan 8.270 nan 0.000 0.436 222 L N 0.631 121.832 121.223 -0.036 0.000 2.083 222 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 222 L C 2.634 179.495 176.870 -0.014 0.000 1.083 222 L CA 1.196 56.033 54.840 -0.006 0.000 0.752 222 L CB -0.406 41.659 42.059 0.009 0.000 0.899 222 L HN 0.121 nan 8.230 nan 0.000 0.433 223 Q N 0.642 120.404 119.800 -0.064 0.000 2.079 223 Q HA -0.214 4.126 4.340 -0.000 0.000 0.200 223 Q C 1.958 177.929 176.000 -0.048 0.000 0.974 223 Q CA 1.642 57.402 55.803 -0.072 0.000 0.840 223 Q CB -0.017 28.613 28.738 -0.179 0.000 0.898 223 Q HN 0.437 nan 8.270 nan 0.000 0.430 224 E N -0.334 119.825 120.200 -0.068 0.000 2.085 224 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 224 E C 1.966 178.578 176.600 0.021 0.000 0.994 224 E CA 1.339 57.722 56.400 -0.027 0.000 0.801 224 E CB -0.169 29.507 29.700 -0.040 0.000 0.743 224 E HN 0.374 nan 8.360 nan 0.000 0.453 225 L N 0.593 121.834 121.223 0.031 0.000 2.056 225 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 225 L C 2.471 179.405 176.870 0.107 0.000 1.078 225 L CA 0.846 55.727 54.840 0.067 0.000 0.749 225 L CB -0.391 41.709 42.059 0.068 0.000 0.901 225 L HN 0.170 nan 8.230 nan 0.000 0.433 226 I N 0.299 120.934 120.570 0.107 0.000 2.163 226 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 226 I C 2.091 178.333 176.117 0.209 0.000 1.085 226 I CA 1.399 62.810 61.300 0.186 0.000 1.347 226 I CB -0.419 37.658 38.000 0.128 0.000 1.044 226 I HN 0.358 nan 8.210 nan 0.000 0.408 227 N N 0.760 119.528 118.700 0.115 0.000 2.289 227 N HA -0.126 4.614 4.740 -0.000 0.000 0.184 227 N C 1.831 177.417 175.510 0.126 0.000 1.016 227 N CA 1.014 54.126 53.050 0.102 0.000 0.872 227 N CB -0.249 38.275 38.487 0.060 0.000 0.973 227 N HN 0.321 nan 8.380 nan 0.000 0.433 228 R N 0.156 120.729 120.500 0.121 0.000 2.073 228 R HA 0.087 4.427 4.340 -0.000 0.000 0.229 228 R C 2.107 178.499 176.300 0.153 0.000 1.120 228 R CA 0.594 56.763 56.100 0.116 0.000 0.967 228 R CB -0.394 29.961 30.300 0.093 0.000 0.862 228 R HN 0.190 nan 8.270 nan 0.000 0.436 229 L N 0.356 121.696 121.223 0.194 0.000 1.989 229 L HA -0.221 4.119 4.340 -0.000 0.000 0.211 229 L C 2.656 179.701 176.870 0.291 0.000 1.071 229 L CA 1.450 56.420 54.840 0.216 0.000 0.749 229 L CB -0.588 41.608 42.059 0.229 0.000 0.890 229 L HN 0.277 nan 8.230 nan 0.000 0.431 230 A N -0.848 122.225 122.820 0.423 0.000 1.948 230 A HA -0.291 4.028 4.320 -0.000 0.000 0.220 230 A C 2.053 179.788 177.584 0.252 0.000 1.177 230 A CA 2.155 54.447 52.037 0.427 0.000 0.636 230 A CB -0.570 18.568 19.000 0.231 0.000 0.815 230 A HN 0.437 nan 8.150 nan 0.000 0.449 231 D N -0.413 120.098 120.400 0.185 0.000 2.149 231 D HA -0.042 4.598 4.640 -0.000 0.000 0.201 231 D C 1.874 178.256 176.300 0.137 0.000 0.972 231 D CA 0.916 54.996 54.000 0.134 0.000 0.835 231 D CB -0.063 40.799 40.800 0.104 0.000 0.966 231 D HN 0.519 nan 8.370 nan 0.000 0.476 232 I N 0.198 120.864 120.570 0.160 0.000 2.286 232 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 232 I C 2.017 178.289 176.117 0.258 0.000 1.104 232 I CA 0.363 61.771 61.300 0.181 0.000 1.397 232 I CB 0.067 38.168 38.000 0.168 0.000 1.072 232 I HN -0.019 nan 8.210 nan 0.000 0.417 233 L N 0.381 121.750 121.223 0.243 0.000 2.201 233 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 233 L C 2.450 179.483 176.870 0.271 0.000 1.105 233 L CA 1.460 56.467 54.840 0.277 0.000 0.775 233 L CB -0.818 41.364 42.059 0.204 0.000 0.913 233 L HN 0.092 nan 8.230 nan 0.000 0.440 234 R N 0.404 121.020 120.500 0.194 0.000 2.096 234 R HA -0.230 4.110 4.340 -0.000 0.000 0.240 234 R C 2.174 178.520 176.300 0.077 0.000 1.139 234 R CA 1.943 58.123 56.100 0.132 0.000 0.952 234 R CB -0.448 29.910 30.300 0.096 0.000 0.854 234 R HN 0.487 nan 8.270 nan 0.000 0.436 235 K N -0.466 119.932 120.400 -0.004 0.000 2.280 235 K HA -0.177 4.143 4.320 -0.000 0.000 0.202 235 K C 1.218 177.687 176.600 -0.218 0.000 1.047 235 K CA 1.620 57.812 56.287 -0.159 0.000 0.942 235 K CB -0.158 32.167 32.500 -0.291 0.000 0.739 235 K HN 0.333 nan 8.250 nan 0.000 0.457 236 Y N 1.167 121.493 120.300 0.044 0.000 2.503 236 Y HA 0.210 4.760 4.550 0.000 0.000 0.278 236 Y C 0.836 176.772 175.900 0.061 0.000 1.111 236 Y CA 0.365 58.490 58.100 0.042 0.000 1.270 236 Y CB 0.876 39.357 38.460 0.034 0.000 1.063 236 Y HN 0.304 nan 8.280 nan 0.000 0.548 237 G N 0.018 108.946 108.800 0.214 0.000 3.380 237 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.685 237 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.685 237 G C 0.379 175.401 174.900 0.202 0.000 1.136 237 G CA -0.056 45.152 45.100 0.181 0.000 1.011 237 G HN 0.132 nan 8.290 nan 0.000 0.471 238 S N 1.481 117.304 115.700 0.205 0.000 2.365 238 S HA -0.167 4.303 4.470 -0.000 0.000 0.225 238 S C 2.559 177.298 174.600 0.232 0.000 1.039 238 S CA 1.682 60.023 58.200 0.236 0.000 1.033 238 S CB -0.169 63.194 63.200 0.272 0.000 0.887 238 S HN 0.639 nan 8.310 nan 0.000 0.447 239 I N 1.337 122.050 120.570 0.238 0.000 2.226 239 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 239 I C 2.432 178.746 176.117 0.328 0.000 1.100 239 I CA 0.997 62.464 61.300 0.278 0.000 1.374 239 I CB -0.430 37.737 38.000 0.279 0.000 1.057 239 I HN 0.213 nan 8.210 nan 0.000 0.413 240 S N 0.801 116.649 115.700 0.247 0.000 2.382 240 S HA -0.154 4.316 4.470 -0.000 0.000 0.228 240 S C 2.250 176.960 174.600 0.182 0.000 1.027 240 S CA 1.280 59.601 58.200 0.201 0.000 0.991 240 S CB -0.367 62.918 63.200 0.141 0.000 0.823 240 S HN 0.544 nan 8.310 nan 0.000 0.469 241 A N 1.584 124.473 122.820 0.114 0.000 1.902 241 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 241 A C 2.036 179.553 177.584 -0.112 0.000 1.181 241 A CA 1.071 53.087 52.037 -0.035 0.000 0.623 241 A CB -0.746 18.207 19.000 -0.079 0.000 0.818 241 A HN 0.473 nan 8.150 nan 0.000 0.443 242 I N -1.649 118.890 120.570 -0.051 0.000 2.185 242 I HA -0.367 3.803 4.170 -0.000 0.000 0.246 242 I C 2.379 178.423 176.117 -0.123 0.000 1.088 242 I CA 1.780 62.992 61.300 -0.146 0.000 1.347 242 I CB -0.480 37.548 38.000 0.046 0.000 1.041 242 I HN 0.459 nan 8.210 nan 0.000 0.415 243 Y N -0.090 120.158 120.300 -0.086 0.000 2.128 243 Y HA -0.246 4.304 4.550 -0.000 0.000 0.284 243 Y C 2.573 178.387 175.900 -0.144 0.000 1.154 243 Y CA 1.417 59.460 58.100 -0.096 0.000 1.149 243 Y CB -0.634 37.801 38.460 -0.042 0.000 0.976 243 Y HN -0.084 nan 8.280 nan 0.000 0.505 244 V N 0.204 120.131 119.914 0.023 0.000 2.343 244 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 244 V C 2.179 178.199 176.094 -0.123 0.000 1.051 244 V CA 1.667 63.930 62.300 -0.062 0.000 1.036 244 V CB -0.700 31.072 31.823 -0.086 0.000 0.654 244 V HN 0.409 nan 8.190 nan 0.000 0.451 245 L N -0.601 120.480 121.223 -0.237 0.000 2.141 245 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 245 L C 2.481 179.285 176.870 -0.110 0.000 1.094 245 L CA 0.828 55.499 54.840 -0.283 0.000 0.763 245 L CB -0.669 40.815 42.059 -0.958 0.000 0.908 245 L HN 0.204 nan 8.230 nan 0.000 0.437 246 V N 0.409 120.234 119.914 -0.148 0.000 2.287 246 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 246 V C 2.413 178.383 176.094 -0.207 0.000 1.053 246 V CA 2.099 64.329 62.300 -0.118 0.000 1.027 246 V CB -0.652 31.030 31.823 -0.235 0.000 0.646 246 V HN 0.526 nan 8.190 nan 0.000 0.447 247 N N 0.065 118.651 118.700 -0.190 0.000 2.084 247 N HA -0.201 4.539 4.740 -0.000 0.000 0.190 247 N C 1.895 177.335 175.510 -0.116 0.000 1.030 247 N CA 2.000 54.938 53.050 -0.185 0.000 0.849 247 N CB -0.149 38.267 38.487 -0.118 0.000 1.012 247 N HN 0.605 nan 8.380 nan 0.000 0.423 248 E N -0.376 119.796 120.200 -0.045 0.000 2.012 248 E HA -0.132 4.218 4.350 -0.000 0.000 0.197 248 E C 1.763 178.337 176.600 -0.043 0.000 1.007 248 E CA 1.657 58.035 56.400 -0.037 0.000 0.816 248 E CB -0.488 29.223 29.700 0.019 0.000 0.762 248 E HN 0.367 nan 8.360 nan 0.000 0.451 249 F N -0.033 119.862 119.950 -0.091 0.000 2.293 249 F HA 0.035 4.561 4.527 -0.000 0.000 0.297 249 F C 2.328 178.084 175.800 -0.074 0.000 1.089 249 F CA 0.821 58.798 58.000 -0.039 0.000 1.377 249 F CB 0.036 39.070 39.000 0.057 0.000 1.051 249 F HN 0.088 nan 8.300 nan 0.000 0.511 250 Q N -0.638 119.168 119.800 0.009 0.000 2.378 250 Q HA 0.267 4.607 4.340 -0.000 0.000 0.216 250 Q C 1.739 177.598 176.000 -0.236 0.000 0.892 250 Q CA 0.859 56.570 55.803 -0.154 0.000 0.931 250 Q CB 0.356 28.885 28.738 -0.348 0.000 1.086 250 Q HN 0.445 nan 8.270 nan 0.000 0.528 251 G N 1.523 110.185 108.800 -0.230 0.000 2.136 251 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.242 251 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.242 251 G C -0.315 174.568 174.900 -0.027 0.000 0.989 251 G CA 0.705 45.744 45.100 -0.101 0.000 0.682 251 G HN 0.371 nan 8.290 nan 0.000 0.522 252 Y N -1.761 118.548 120.300 0.016 0.000 2.553 252 Y HA 0.758 5.309 4.550 0.000 0.000 0.347 252 Y C -0.579 175.303 175.900 -0.029 0.000 1.019 252 Y CA -2.552 55.548 58.100 -0.000 0.000 1.032 252 Y CB 0.980 39.447 38.460 0.013 0.000 1.284 252 Y HN 0.006 nan 8.280 nan 0.000 0.466 253 D N 1.328 121.826 120.400 0.165 0.000 2.312 253 D HA 0.293 4.933 4.640 -0.000 0.000 0.252 253 D C 0.479 176.824 176.300 0.075 0.000 1.150 253 D CA -0.237 53.792 54.000 0.049 0.000 0.870 253 D CB 1.734 42.539 40.800 0.010 0.000 1.153 253 D HN 0.658 nan 8.370 nan 0.000 0.457 254 V N 1.781 121.691 119.914 -0.007 0.000 3.319 254 V HA 0.546 4.666 4.120 -0.000 0.000 0.317 254 V C 1.204 177.310 176.094 0.019 0.000 1.411 254 V CA 0.399 62.684 62.300 -0.026 0.000 1.112 254 V CB -0.403 31.307 31.823 -0.189 0.000 1.031 254 V HN 0.746 nan 8.190 nan 0.000 0.448 255 G N 0.898 109.621 108.800 -0.129 0.000 2.531 255 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.274 255 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.274 255 G C -0.477 174.084 174.900 -0.566 0.000 1.159 255 G CA 0.513 45.384 45.100 -0.382 0.000 0.969 255 G HN 0.766 nan 8.290 nan 0.000 0.554 256 Y N 0.787 121.155 120.300 0.112 0.000 2.581 256 Y HA 0.667 5.217 4.550 -0.000 0.000 0.345 256 Y C -1.953 173.621 175.900 -0.544 0.000 1.036 256 Y CA -1.514 56.436 58.100 -0.249 0.000 1.042 256 Y CB 1.952 40.340 38.460 -0.120 0.000 1.289 256 Y HN 0.576 nan 8.280 nan 0.000 0.471 257 P HA 0.228 nan 4.420 nan 0.000 0.279 257 P C -1.086 176.017 177.300 -0.328 0.000 1.282 257 P CA -0.523 62.283 63.100 -0.491 0.000 0.788 257 P CB 1.269 32.703 31.700 -0.443 0.000 1.139 258 R N 0.508 120.697 120.500 -0.518 0.000 2.437 258 R HA 0.464 4.804 4.340 -0.000 0.000 0.310 258 R C -2.418 173.568 176.300 -0.522 0.000 0.955 258 R CA -2.337 53.355 56.100 -0.679 0.000 0.851 258 R CB 0.814 30.384 30.300 -1.217 0.000 1.161 258 R HN 0.285 nan 8.270 nan 0.000 0.446 259 P HA -0.022 nan 4.420 nan 0.000 0.265 259 P C -1.903 175.065 177.300 -0.554 0.000 1.187 259 P CA -0.725 61.819 63.100 -0.928 0.000 0.766 259 P CB 0.383 31.366 31.700 -1.194 0.000 0.820 260 P HA -0.027 nan 4.420 nan 0.000 0.231 260 P C 0.213 177.359 177.300 -0.256 0.000 1.158 260 P CA 1.032 63.907 63.100 -0.375 0.000 0.763 260 P CB 0.137 31.793 31.700 -0.073 0.000 0.805 261 I N 0.992 121.410 120.570 -0.254 0.000 2.227 261 I HA 0.165 4.335 4.170 -0.000 0.000 0.297 261 I C 0.556 176.592 176.117 -0.135 0.000 1.173 261 I CA -1.593 59.657 61.300 -0.083 0.000 1.356 261 I CB -2.010 35.970 38.000 -0.032 0.000 1.485 261 I HN -0.235 nan 8.210 nan 0.000 0.604 262 F N 6.325 126.253 119.950 -0.038 0.000 2.518 262 F HA 0.200 4.727 4.527 0.000 0.000 0.359 262 F C -1.480 174.294 175.800 -0.043 0.000 1.118 262 F CA -1.223 56.746 58.000 -0.051 0.000 1.287 262 F CB -0.163 38.817 39.000 -0.034 0.000 1.132 262 F HN 0.276 nan 8.300 nan 0.000 0.587 263 P HA 0.109 nan 4.420 nan 0.000 0.274 263 P C -0.786 176.586 177.300 0.120 0.000 1.237 263 P CA -0.450 62.697 63.100 0.078 0.000 0.793 263 P CB 0.550 32.286 31.700 0.060 0.000 0.977 264 L N 1.621 122.910 121.223 0.110 0.000 2.456 264 L HA 0.175 4.515 4.340 -0.000 0.000 0.272 264 L C 1.396 178.318 176.870 0.086 0.000 1.189 264 L CA 0.717 55.619 54.840 0.104 0.000 0.846 264 L CB -0.507 41.595 42.059 0.071 0.000 1.111 264 L HN 0.490 nan 8.230 nan 0.000 0.475 265 T N -1.606 112.990 114.554 0.071 0.000 2.726 265 T HA 0.097 4.447 4.350 -0.000 0.000 0.294 265 T C 0.831 175.561 174.700 0.049 0.000 1.013 265 T CA -0.606 61.522 62.100 0.047 0.000 0.996 265 T CB 0.502 69.388 68.868 0.030 0.000 1.016 265 T HN 0.542 nan 8.240 nan 0.000 0.529 266 D N 0.509 120.932 120.400 0.039 0.000 2.104 266 D HA -0.070 4.570 4.640 -0.000 0.000 0.194 266 D C 2.089 178.406 176.300 0.029 0.000 0.994 266 D CA 1.429 55.450 54.000 0.035 0.000 0.830 266 D CB -0.302 40.515 40.800 0.028 0.000 0.959 266 D HN 0.708 nan 8.370 nan 0.000 0.452 267 E N 0.720 120.939 120.200 0.032 0.000 2.077 267 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 267 E C 2.040 178.676 176.600 0.060 0.000 0.989 267 E CA 0.853 57.276 56.400 0.037 0.000 0.800 267 E CB -0.153 29.567 29.700 0.034 0.000 0.746 267 E HN 0.412 nan 8.360 nan 0.000 0.452 268 E N 0.208 120.458 120.200 0.084 0.000 2.077 268 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 268 E C 2.016 178.634 176.600 0.031 0.000 0.989 268 E CA 1.016 57.511 56.400 0.158 0.000 0.800 268 E CB -0.165 29.657 29.700 0.203 0.000 0.746 268 E HN 0.281 nan 8.360 nan 0.000 0.452 269 A N 1.069 123.883 122.820 -0.011 0.000 1.930 269 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 269 A C 2.128 179.664 177.584 -0.081 0.000 1.175 269 A CA 0.814 52.804 52.037 -0.078 0.000 0.627 269 A CB -0.453 18.531 19.000 -0.026 0.000 0.815 269 A HN 0.237 nan 8.150 nan 0.000 0.443 270 L N -0.893 120.312 121.223 -0.030 0.000 2.072 270 L HA -0.099 4.241 4.340 -0.000 0.000 0.205 270 L C 2.799 179.659 176.870 -0.018 0.000 1.079 270 L CA 1.559 56.386 54.840 -0.023 0.000 0.752 270 L CB -0.245 41.813 42.059 -0.002 0.000 0.906 270 L HN 0.473 nan 8.230 nan 0.000 0.436 271 S N -0.149 115.562 115.700 0.018 0.000 2.370 271 S HA -0.228 4.242 4.470 -0.000 0.000 0.226 271 S C 1.963 176.581 174.600 0.029 0.000 1.033 271 S CA 1.673 59.917 58.200 0.074 0.000 1.011 271 S CB -0.346 62.965 63.200 0.185 0.000 0.852 271 S HN 0.384 nan 8.310 nan 0.000 0.457 272 L N 1.800 122.914 121.223 -0.182 0.000 1.989 272 L HA -0.045 4.295 4.340 -0.000 0.000 0.211 272 L C 2.211 178.975 176.870 -0.178 0.000 1.071 272 L CA 2.044 56.632 54.840 -0.420 0.000 0.749 272 L CB -0.841 40.746 42.059 -0.787 0.000 0.890 272 L HN 0.228 nan 8.230 nan 0.000 0.431 273 K N -0.855 119.463 120.400 -0.137 0.000 2.152 273 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 273 K C 2.159 178.730 176.600 -0.048 0.000 1.048 273 K CA 1.562 57.797 56.287 -0.085 0.000 0.933 273 K CB -0.202 32.249 32.500 -0.081 0.000 0.721 273 K HN 0.383 nan 8.250 nan 0.000 0.447 274 R N 0.964 121.447 120.500 -0.027 0.000 2.075 274 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 274 R C 2.160 178.467 176.300 0.013 0.000 1.126 274 R CA 1.259 57.356 56.100 -0.005 0.000 0.963 274 R CB -0.157 30.149 30.300 0.011 0.000 0.858 274 R HN 0.324 nan 8.270 nan 0.000 0.435 275 E N 0.943 121.163 120.200 0.032 0.000 2.077 275 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 275 E C 2.060 178.689 176.600 0.048 0.000 0.989 275 E CA 1.484 57.919 56.400 0.057 0.000 0.800 275 E CB -0.198 29.568 29.700 0.110 0.000 0.746 275 E HN 0.473 nan 8.360 nan 0.000 0.452 276 I N -0.812 119.777 120.570 0.032 0.000 3.111 276 I HA -0.040 4.130 4.170 -0.000 0.000 0.272 276 I C 2.143 178.287 176.117 0.046 0.000 1.268 276 I CA 0.623 61.956 61.300 0.056 0.000 1.467 276 I CB -0.030 38.014 38.000 0.073 0.000 1.087 276 I HN -0.108 nan 8.210 nan 0.000 0.467 277 E N 2.863 123.068 120.200 0.007 0.000 2.048 277 E HA -0.183 4.167 4.350 -0.000 0.000 0.202 277 E C -0.412 176.186 176.600 -0.003 0.000 1.021 277 E CA 2.478 58.867 56.400 -0.019 0.000 0.825 277 E CB -1.442 28.241 29.700 -0.029 0.000 0.756 277 E HN 0.369 nan 8.360 nan 0.000 0.454 278 P HA -0.142 nan 4.420 nan 0.000 0.216 278 P C 1.306 178.628 177.300 0.037 0.000 1.150 278 P CA 1.286 64.397 63.100 0.019 0.000 0.837 278 P CB -0.097 31.617 31.700 0.024 0.000 0.786 279 L N -1.093 120.167 121.223 0.062 0.000 2.093 279 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 279 L C 2.508 179.449 176.870 0.117 0.000 1.085 279 L CA 1.391 56.288 54.840 0.095 0.000 0.755 279 L CB -0.783 41.350 42.059 0.124 0.000 0.904 279 L HN -0.040 nan 8.230 nan 0.000 0.435 280 K N 0.669 121.130 120.400 0.102 0.000 1.987 280 K HA -0.205 4.115 4.320 -0.000 0.000 0.216 280 K C 2.241 178.848 176.600 0.012 0.000 1.051 280 K CA 1.748 58.061 56.287 0.044 0.000 0.942 280 K CB -0.259 32.157 32.500 -0.140 0.000 0.722 280 K HN 0.298 nan 8.250 nan 0.000 0.444 281 R N 0.768 121.259 120.500 -0.015 0.000 2.096 281 R HA -0.161 4.179 4.340 -0.000 0.000 0.240 281 R C 2.455 178.760 176.300 0.009 0.000 1.139 281 R CA 1.706 57.794 56.100 -0.019 0.000 0.952 281 R CB -0.267 30.020 30.300 -0.022 0.000 0.854 281 R HN 0.173 nan 8.270 nan 0.000 0.436 282 K N 0.636 121.053 120.400 0.029 0.000 2.148 282 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 282 K C 1.945 178.582 176.600 0.060 0.000 1.050 282 K CA 1.029 57.340 56.287 0.040 0.000 0.942 282 K CB 0.079 32.604 32.500 0.041 0.000 0.724 282 K HN 0.137 nan 8.250 nan 0.000 0.446 283 I N 0.589 121.210 120.570 0.085 0.000 2.333 283 I HA -0.239 3.931 4.170 -0.000 0.000 0.246 283 I C 2.095 178.279 176.117 0.112 0.000 1.106 283 I CA 1.116 62.482 61.300 0.110 0.000 1.411 283 I CB -0.064 38.039 38.000 0.171 0.000 1.082 283 I HN 0.214 nan 8.210 nan 0.000 0.420 284 Q N 0.187 120.042 119.800 0.092 0.000 2.291 284 Q HA -0.226 4.114 4.340 -0.000 0.000 0.205 284 Q C 1.942 177.993 176.000 0.085 0.000 0.970 284 Q CA 1.049 56.901 55.803 0.081 0.000 0.876 284 Q CB -0.037 28.709 28.738 0.013 0.000 0.935 284 Q HN 0.491 nan 8.270 nan 0.000 0.455 285 E N 0.747 120.982 120.200 0.058 0.000 2.107 285 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 285 E C 1.522 178.236 176.600 0.191 0.000 0.982 285 E CA 0.563 56.990 56.400 0.045 0.000 0.809 285 E CB 0.196 29.907 29.700 0.017 0.000 0.756 285 E HN 0.322 nan 8.360 nan 0.000 0.459 286 L N 0.388 121.703 121.223 0.154 0.000 2.529 286 L HA 0.137 4.477 4.340 -0.000 0.000 0.223 286 L C -0.151 176.785 176.870 0.110 0.000 1.113 286 L CA -0.101 54.814 54.840 0.125 0.000 0.861 286 L CB 1.251 43.353 42.059 0.072 0.000 1.012 286 L HN -0.067 nan 8.230 nan 0.000 0.461 287 V N 1.164 121.173 119.914 0.158 0.000 2.454 287 V HA 0.318 4.438 4.120 -0.000 0.000 0.267 287 V C -0.653 175.528 176.094 0.146 0.000 0.993 287 V CA -0.684 61.668 62.300 0.087 0.000 0.836 287 V CB 0.421 32.287 31.823 0.072 0.000 1.055 287 V HN 0.269 nan 8.190 nan 0.000 0.452 288 H N 0.000 119.082 119.070 0.019 0.000 2.539 288 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 288 H CA 0.000 56.058 56.048 0.017 0.000 1.023 288 H CB 0.000 29.769 29.762 0.012 0.000 1.292 288 H HN 0.000 nan 8.280 nan 0.000 0.496