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 1t2c_1_A DATA FIRST_RESID 18 DATA SEQUENCE APKAKIVLVG SGMIGGXVMA TLIVQKNLGD XVVLFDIVKN MPHGKALDTS DATA SEQUENCE HTNVMYSNCK VSGSXNTYDD LAGADVVIVT AGFTKSXKEW NRDDLLPLNN DATA SEQUENCE KIMIEIGGHI KKNCNAFIIV VTNPVDVMVQ LLHQHSGVPK NKIIGLGGVL DATA SEQUENCE DTSRLKYYIS QKLNVCPRDV NAHIVGAHGN KMVLLKRYIT VPQEFINNKX DATA SEQUENCE LISDAEXLEA IFDRTVNTAL EIVNLHASPY VAPAAAIIEM AESYLKDLKK DATA SEQUENCE VLICSTLLEG QYGHSDXIFG GTPVVLGANG VEXQVIELQL NSEEKAKFDE DATA SEQUENCE AIAETKRMKA LA 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.592 177.584 0.013 0.000 1.274 18 A CA 0.000 52.044 52.037 0.011 0.000 0.836 18 A CB 0.000 19.007 19.000 0.012 0.000 0.831 19 P HA 0.242 nan 4.420 nan 0.000 0.266 19 P C 0.006 177.313 177.300 0.012 0.000 1.381 19 P CA -0.129 62.977 63.100 0.011 0.000 0.940 19 P CB -0.032 31.672 31.700 0.006 0.000 1.435 20 K N 1.258 121.666 120.400 0.013 0.000 2.569 20 K HA 0.171 4.492 4.320 0.002 0.000 0.280 20 K C 0.502 177.117 176.600 0.025 0.000 0.984 20 K CA -0.058 56.240 56.287 0.017 0.000 1.064 20 K CB 0.162 32.673 32.500 0.019 0.000 0.866 20 K HN 0.222 nan 8.250 nan 0.000 0.492 21 A N 4.001 126.840 122.820 0.031 0.000 2.520 21 A HA 0.011 4.333 4.320 0.002 0.000 0.235 21 A C -0.133 177.481 177.584 0.049 0.000 1.065 21 A CA 0.256 52.322 52.037 0.049 0.000 0.764 21 A CB 0.205 19.242 19.000 0.063 0.000 1.002 21 A HN 0.724 nan 8.150 nan 0.000 0.502 22 K N 2.140 122.574 120.400 0.056 0.000 2.265 22 K HA 0.583 4.904 4.320 0.002 0.000 0.267 22 K C -1.413 175.222 176.600 0.060 0.000 0.994 22 K CA -0.244 56.073 56.287 0.050 0.000 0.860 22 K CB 0.500 33.025 32.500 0.042 0.000 1.099 22 K HN 0.618 nan 8.250 nan 0.000 0.448 23 I N 4.932 125.535 120.570 0.055 0.000 2.382 23 I HA 0.223 4.395 4.170 0.002 0.000 0.286 23 I C -0.773 175.372 176.117 0.047 0.000 1.002 23 I CA -1.154 60.181 61.300 0.059 0.000 1.135 23 I CB 1.895 39.933 38.000 0.064 0.000 1.288 23 I HN 0.239 nan 8.210 nan 0.000 0.448 24 V N 7.481 127.419 119.914 0.040 0.000 2.347 24 V HA 0.329 4.450 4.120 0.002 0.000 0.280 24 V C 0.182 176.301 176.094 0.041 0.000 1.021 24 V CA -0.535 61.785 62.300 0.034 0.000 0.847 24 V CB 1.476 33.303 31.823 0.006 0.000 0.990 24 V HN 0.490 nan 8.190 nan 0.000 0.444 25 L N 5.837 127.095 121.223 0.058 0.000 2.282 25 L HA 0.360 4.701 4.340 0.002 0.000 0.287 25 L C -0.141 176.793 176.870 0.106 0.000 1.075 25 L CA -0.434 54.443 54.840 0.061 0.000 0.839 25 L CB 1.007 43.094 42.059 0.045 0.000 1.219 25 L HN 0.376 nan 8.230 nan 0.000 0.434 26 V N 3.477 123.455 119.914 0.107 0.000 2.352 26 V HA 0.534 4.655 4.120 0.002 0.000 0.253 26 V C 0.804 176.984 176.094 0.143 0.000 1.083 26 V CA -0.077 62.345 62.300 0.203 0.000 0.993 26 V CB 0.082 31.986 31.823 0.134 0.000 1.111 26 V HN 0.998 nan 8.190 nan 0.000 0.490 27 G N 3.670 112.536 108.800 0.110 0.000 3.438 27 G HA2 -0.072 3.889 3.960 0.002 0.000 0.684 27 G HA3 -0.072 3.889 3.960 0.002 0.000 0.684 27 G C -0.165 174.714 174.900 -0.035 0.000 1.192 27 G CA -0.345 44.750 45.100 -0.010 0.000 1.013 27 G HN 0.569 nan 8.290 nan 0.000 0.530 28 S N 1.297 116.943 115.700 -0.090 0.000 2.624 28 S HA 0.531 5.002 4.470 0.002 0.000 0.246 28 S C 1.438 175.981 174.600 -0.095 0.000 1.072 28 S CA 0.349 58.496 58.200 -0.089 0.000 1.045 28 S CB 0.626 63.750 63.200 -0.125 0.000 0.851 28 S HN 1.315 nan 8.310 nan 0.000 0.480 29 G N 1.521 110.267 108.800 -0.090 0.000 2.735 29 G HA2 0.251 4.212 3.960 0.002 0.000 0.192 29 G HA3 0.251 4.212 3.960 0.002 0.000 0.192 29 G C 1.049 175.870 174.900 -0.130 0.000 1.547 29 G CA -0.186 44.852 45.100 -0.105 0.000 1.080 29 G HN 0.186 nan 8.290 nan 0.000 0.569 30 M N -0.406 119.077 119.600 -0.195 0.000 2.123 30 M HA 0.115 4.597 4.480 0.002 0.000 0.263 30 M C 2.636 178.830 176.300 -0.175 0.000 1.069 30 M CA 1.016 56.092 55.300 -0.373 0.000 1.133 30 M CB -1.202 30.943 32.600 -0.758 0.000 1.356 30 M HN 0.384 nan 8.290 nan 0.000 0.415 31 I N -0.237 120.305 120.570 -0.046 0.000 2.202 31 I HA -0.176 3.995 4.170 0.002 0.000 0.242 31 I C 2.583 178.716 176.117 0.027 0.000 1.091 31 I CA 1.306 62.637 61.300 0.053 0.000 1.368 31 I CB -1.112 36.926 38.000 0.064 0.000 1.058 31 I HN 0.321 nan 8.210 nan 0.000 0.410 32 G N 0.819 109.617 108.800 -0.004 0.000 2.476 32 G HA2 -0.163 3.798 3.960 0.002 0.000 0.218 32 G HA3 -0.163 3.798 3.960 0.002 0.000 0.218 32 G C 1.086 175.986 174.900 0.001 0.000 1.164 32 G CA 0.820 45.918 45.100 -0.003 0.000 0.768 32 G HN 0.501 nan 8.290 nan 0.000 0.560 36 M N 0.975 120.603 119.600 0.046 0.000 2.080 36 M HA -0.144 4.338 4.480 0.002 0.000 0.260 36 M C 2.353 178.674 176.300 0.035 0.000 1.068 36 M CA 2.591 57.914 55.300 0.038 0.000 1.109 36 M CB -0.395 32.226 32.600 0.036 0.000 1.342 36 M HN 0.522 nan 8.290 nan 0.000 0.405 37 A N -0.117 122.722 122.820 0.031 0.000 1.908 37 A HA -0.168 4.153 4.320 0.002 0.000 0.218 37 A C 2.166 179.768 177.584 0.030 0.000 1.181 37 A CA 2.334 54.388 52.037 0.029 0.000 0.627 37 A CB -1.202 17.812 19.000 0.024 0.000 0.818 37 A HN 0.479 nan 8.150 nan 0.000 0.445 38 T N 0.467 115.040 114.554 0.032 0.000 2.684 38 T HA -0.108 4.243 4.350 0.002 0.000 0.267 38 T C 1.783 176.501 174.700 0.031 0.000 1.036 38 T CA 1.578 63.698 62.100 0.033 0.000 1.148 38 T CB -0.371 68.519 68.868 0.037 0.000 0.863 38 T HN 0.381 nan 8.240 nan 0.000 0.436 39 L N -0.013 121.228 121.223 0.030 0.000 2.156 39 L HA 0.054 4.395 4.340 0.002 0.000 0.208 39 L C 2.397 179.284 176.870 0.028 0.000 1.095 39 L CA 0.832 55.688 54.840 0.027 0.000 0.770 39 L CB -0.519 41.555 42.059 0.025 0.000 0.914 39 L HN 0.264 nan 8.230 nan 0.000 0.439 40 I N -0.765 119.823 120.570 0.031 0.000 2.226 40 I HA -0.262 3.909 4.170 0.002 0.000 0.245 40 I C 2.424 178.559 176.117 0.030 0.000 1.100 40 I CA 1.072 62.391 61.300 0.032 0.000 1.374 40 I CB -0.217 37.804 38.000 0.036 0.000 1.057 40 I HN -0.001 nan 8.210 nan 0.000 0.413 41 V N 0.250 120.181 119.914 0.029 0.000 2.343 41 V HA -0.269 3.852 4.120 0.002 0.000 0.247 41 V C 2.500 178.613 176.094 0.031 0.000 1.051 41 V CA 1.571 63.888 62.300 0.028 0.000 1.036 41 V CB -0.734 31.103 31.823 0.024 0.000 0.654 41 V HN 0.443 nan 8.190 nan 0.000 0.451 42 Q N 0.447 120.265 119.800 0.030 0.000 2.096 42 Q HA -0.223 4.118 4.340 0.002 0.000 0.204 42 Q C 2.088 178.106 176.000 0.031 0.000 0.982 42 Q CA 1.621 57.443 55.803 0.031 0.000 0.850 42 Q CB -0.311 28.443 28.738 0.027 0.000 0.901 42 Q HN 0.617 nan 8.270 nan 0.000 0.422 43 K N 0.371 120.787 120.400 0.027 0.000 2.404 43 K HA 0.024 4.345 4.320 0.002 0.000 0.194 43 K C 0.208 176.822 176.600 0.023 0.000 1.023 43 K CA -0.020 56.281 56.287 0.023 0.000 1.094 43 K CB 0.160 32.672 32.500 0.020 0.000 0.841 43 K HN 0.094 nan 8.250 nan 0.000 0.523 44 N N 1.133 119.850 118.700 0.028 0.000 2.727 44 N HA -0.199 4.542 4.740 0.002 0.000 0.249 44 N C 0.114 175.638 175.510 0.023 0.000 1.048 44 N CA 0.292 53.359 53.050 0.028 0.000 0.714 44 N CB -1.196 37.309 38.487 0.029 0.000 0.959 44 N HN 0.247 nan 8.380 nan 0.000 0.544 45 L N -1.954 119.284 121.223 0.026 0.000 2.313 45 L HA 0.254 4.595 4.340 0.002 0.000 0.214 45 L C 1.539 178.428 176.870 0.031 0.000 1.119 45 L CA 0.875 55.731 54.840 0.028 0.000 0.809 45 L CB -0.282 41.798 42.059 0.035 0.000 0.933 45 L HN 0.517 nan 8.230 nan 0.000 0.449 46 G N -1.518 107.301 108.800 0.032 0.000 2.320 46 G HA2 0.055 4.016 3.960 0.002 0.000 0.297 46 G HA3 0.055 4.016 3.960 0.002 0.000 0.297 46 G C -1.729 173.191 174.900 0.032 0.000 1.344 46 G CA -0.841 44.279 45.100 0.034 0.000 0.851 46 G HN -0.201 nan 8.290 nan 0.000 0.567 50 V N 5.228 125.168 119.914 0.044 0.000 2.357 50 V HA 0.494 4.615 4.120 0.002 0.000 0.284 50 V C -0.164 175.966 176.094 0.060 0.000 1.018 50 V CA -0.491 61.842 62.300 0.054 0.000 0.841 50 V CB 1.647 33.506 31.823 0.059 0.000 0.991 50 V HN 0.683 nan 8.190 nan 0.000 0.437 51 L N 6.050 127.299 121.223 0.043 0.000 2.282 51 L HA 0.406 4.747 4.340 0.002 0.000 0.287 51 L C -0.408 176.469 176.870 0.010 0.000 1.075 51 L CA 0.030 54.881 54.840 0.017 0.000 0.839 51 L CB 0.188 42.235 42.059 -0.020 0.000 1.219 51 L HN 0.585 nan 8.230 nan 0.000 0.434 52 F N 3.995 123.884 119.950 -0.101 0.000 2.404 52 F HA 0.528 5.056 4.527 0.002 0.000 0.339 52 F C -0.051 175.649 175.800 -0.166 0.000 1.105 52 F CA -0.096 57.814 58.000 -0.150 0.000 1.087 52 F CB 0.865 39.777 39.000 -0.146 0.000 1.143 52 F HN 0.403 nan 8.300 nan 0.000 0.491 53 D N 4.344 124.044 120.400 -1.167 0.000 2.639 53 D HA 0.186 4.827 4.640 0.002 0.000 0.271 53 D C 0.607 176.273 176.300 -1.056 0.000 1.254 53 D CA -0.337 53.104 54.000 -0.931 0.000 0.810 53 D CB 1.835 42.356 40.800 -0.464 0.000 1.351 53 D HN 0.636 nan 8.370 nan 0.000 0.427 54 I N -0.996 119.188 120.570 -0.644 0.000 3.059 54 I HA 0.136 4.307 4.170 0.002 0.000 0.270 54 I C 0.454 176.400 176.117 -0.284 0.000 1.238 54 I CA 0.093 61.141 61.300 -0.420 0.000 1.478 54 I CB 0.086 37.950 38.000 -0.227 0.000 1.097 54 I HN -0.071 nan 8.210 nan 0.000 0.455 55 V N 4.656 124.410 119.914 -0.266 0.000 2.479 55 V HA 0.017 4.138 4.120 0.002 0.000 0.281 55 V C 0.680 176.656 176.094 -0.196 0.000 1.031 55 V CA -0.460 61.729 62.300 -0.185 0.000 1.038 55 V CB 0.236 31.968 31.823 -0.150 0.000 0.981 55 V HN 0.439 nan 8.190 nan 0.000 0.478 56 K N 4.850 125.168 120.400 -0.137 0.000 2.382 56 K HA 0.194 4.515 4.320 0.002 0.000 0.275 56 K C 0.668 177.207 176.600 -0.102 0.000 1.009 56 K CA -0.250 55.967 56.287 -0.117 0.000 0.970 56 K CB 0.314 32.776 32.500 -0.062 0.000 0.934 56 K HN 0.578 nan 8.250 nan 0.000 0.479 57 N N 0.415 119.058 118.700 -0.096 0.000 2.292 57 N HA -0.298 4.443 4.740 0.002 0.000 0.219 57 N C 1.018 176.483 175.510 -0.075 0.000 1.011 57 N CA 2.114 55.152 53.050 -0.020 0.000 2.776 57 N CB -1.142 37.357 38.487 0.020 0.000 0.819 57 N HN 0.859 nan 8.380 nan 0.000 0.457 58 M N 1.277 120.814 119.600 -0.105 0.000 2.089 58 M HA -0.098 4.383 4.480 0.002 0.000 0.257 58 M C -1.106 175.123 176.300 -0.119 0.000 1.071 58 M CA 2.565 57.807 55.300 -0.097 0.000 1.096 58 M CB -1.688 30.849 32.600 -0.105 0.000 1.330 58 M HN 0.146 nan 8.290 nan 0.000 0.403 59 P HA -0.133 nan 4.420 nan 0.000 0.218 59 P C 1.212 178.426 177.300 -0.144 0.000 1.149 59 P CA 1.506 64.485 63.100 -0.201 0.000 0.817 59 P CB -0.659 30.865 31.700 -0.293 0.000 0.785 60 H N -0.255 118.789 119.070 -0.043 0.000 2.353 60 H HA -0.027 4.531 4.556 0.002 0.000 0.300 60 H C 2.301 177.623 175.328 -0.010 0.000 1.090 60 H CA 1.758 57.792 56.048 -0.022 0.000 1.327 60 H CB -1.238 28.511 29.762 -0.021 0.000 1.383 60 H HN 0.176 nan 8.280 nan 0.000 0.508 61 G N 1.264 110.119 108.800 0.091 0.000 2.433 61 G HA2 -0.237 3.724 3.960 0.002 0.000 0.216 61 G HA3 -0.237 3.724 3.960 0.002 0.000 0.216 61 G C 1.769 176.693 174.900 0.041 0.000 1.186 61 G CA 0.601 45.733 45.100 0.054 0.000 0.779 61 G HN 0.332 nan 8.290 nan 0.000 0.543 62 K N 0.659 121.067 120.400 0.014 0.000 2.103 62 K HA -0.000 4.321 4.320 0.002 0.000 0.207 62 K C 2.925 179.544 176.600 0.031 0.000 1.048 62 K CA 1.017 57.311 56.287 0.011 0.000 0.930 62 K CB -0.235 32.255 32.500 -0.016 0.000 0.716 62 K HN 0.277 nan 8.250 nan 0.000 0.444 63 A N 1.486 124.328 122.820 0.036 0.000 1.902 63 A HA -0.154 4.167 4.320 0.002 0.000 0.217 63 A C 2.106 179.722 177.584 0.053 0.000 1.181 63 A CA 1.093 53.157 52.037 0.044 0.000 0.623 63 A CB -0.485 18.550 19.000 0.059 0.000 0.818 63 A HN 0.211 nan 8.150 nan 0.000 0.443 64 L N 0.399 121.672 121.223 0.083 0.000 2.017 64 L HA -0.170 4.171 4.340 0.002 0.000 0.208 64 L C 2.039 179.048 176.870 0.232 0.000 1.073 64 L CA 2.779 57.695 54.840 0.127 0.000 0.745 64 L CB -0.758 41.391 42.059 0.149 0.000 0.894 64 L HN 0.486 nan 8.230 nan 0.000 0.432 65 D N -1.366 119.148 120.400 0.189 0.000 2.106 65 D HA -0.210 4.431 4.640 0.002 0.000 0.191 65 D C 1.900 178.322 176.300 0.203 0.000 0.997 65 D CA 2.079 56.197 54.000 0.196 0.000 0.834 65 D CB -0.167 40.679 40.800 0.077 0.000 0.956 65 D HN 0.410 nan 8.370 nan 0.000 0.448 66 T N -0.721 113.893 114.554 0.100 0.000 2.821 66 T HA -0.144 4.207 4.350 0.002 0.000 0.267 66 T C 2.056 176.772 174.700 0.026 0.000 1.046 66 T CA 1.757 63.893 62.100 0.060 0.000 1.139 66 T CB -0.528 68.362 68.868 0.037 0.000 0.871 66 T HN 0.321 nan 8.240 nan 0.000 0.454 67 S N 1.683 117.366 115.700 -0.029 0.000 2.400 67 S HA -0.234 4.237 4.470 0.002 0.000 0.232 67 S C 1.700 176.180 174.600 -0.200 0.000 1.025 67 S CA 1.412 59.537 58.200 -0.125 0.000 0.993 67 S CB -0.794 62.298 63.200 -0.180 0.000 0.808 67 S HN 0.667 nan 8.310 nan 0.000 0.478 68 H N 1.995 121.065 119.070 0.001 0.000 2.457 68 H HA -0.019 4.538 4.556 0.002 0.000 0.297 68 H C 2.603 177.926 175.328 -0.008 0.000 1.092 68 H CA 1.737 57.781 56.048 -0.006 0.000 1.309 68 H CB -0.664 29.094 29.762 -0.007 0.000 1.382 68 H HN 0.753 nan 8.280 nan 0.000 0.535 69 T N -1.755 112.832 114.554 0.055 0.000 3.113 69 T HA -0.095 4.256 4.350 0.002 0.000 0.263 69 T C 1.746 176.454 174.700 0.014 0.000 1.143 69 T CA 0.644 62.767 62.100 0.038 0.000 1.090 69 T CB -0.109 68.783 68.868 0.040 0.000 0.922 69 T HN 0.353 nan 8.240 nan 0.000 0.521 70 N N 1.213 119.909 118.700 -0.006 0.000 2.205 70 N HA -0.082 4.659 4.740 0.002 0.000 0.186 70 N C 1.825 177.319 175.510 -0.026 0.000 1.015 70 N CA 1.246 54.291 53.050 -0.008 0.000 0.862 70 N CB -0.296 38.177 38.487 -0.022 0.000 0.986 70 N HN 0.342 nan 8.380 nan 0.000 0.429 71 V N 1.598 121.486 119.914 -0.044 0.000 2.237 71 V HA -0.190 3.931 4.120 0.002 0.000 0.245 71 V C 1.734 177.778 176.094 -0.084 0.000 1.046 71 V CA 1.337 63.585 62.300 -0.087 0.000 1.007 71 V CB -0.409 31.377 31.823 -0.061 0.000 0.638 71 V HN 0.206 nan 8.190 nan 0.000 0.445 72 M N -0.687 118.896 119.600 -0.028 0.000 2.858 72 M HA -0.024 4.457 4.480 0.002 0.000 0.208 72 M C 0.377 176.688 176.300 0.018 0.000 1.013 72 M CA 1.319 56.614 55.300 -0.008 0.000 1.074 72 M CB -1.136 31.471 32.600 0.011 0.000 1.704 72 M HN 0.446 nan 8.290 nan 0.000 0.520 73 Y N -1.941 118.362 120.300 0.006 0.000 3.256 73 Y HA 0.219 4.770 4.550 0.002 0.000 0.220 73 Y C 0.012 175.913 175.900 0.002 0.000 0.896 73 Y CA -0.641 57.462 58.100 0.004 0.000 1.167 73 Y CB 0.335 38.797 38.460 0.004 0.000 1.267 73 Y HN -0.026 nan 8.280 nan 0.000 0.687 74 S N 0.874 116.672 115.700 0.163 0.000 2.745 74 S HA 0.363 4.834 4.470 0.002 0.000 0.292 74 S C -0.381 174.268 174.600 0.082 0.000 1.133 74 S CA -0.799 57.465 58.200 0.107 0.000 0.998 74 S CB 1.436 64.674 63.200 0.063 0.000 1.087 74 S HN 0.489 nan 8.310 nan 0.000 0.551 75 N N 0.326 119.060 118.700 0.057 0.000 2.716 75 N HA 0.291 5.032 4.740 0.002 0.000 0.245 75 N C -1.824 173.700 175.510 0.024 0.000 1.495 75 N CA -0.143 52.929 53.050 0.037 0.000 0.759 75 N CB 0.237 38.751 38.487 0.044 0.000 1.261 75 N HN 0.403 nan 8.380 nan 0.000 0.515 76 C N 2.095 121.405 119.300 0.017 0.000 2.319 76 C HA 0.399 4.860 4.460 0.002 0.000 0.323 76 C C 0.416 175.409 174.990 0.005 0.000 1.277 76 C CA -0.841 58.186 59.018 0.015 0.000 1.517 76 C CB 0.521 28.273 27.740 0.020 0.000 2.206 76 C HN 0.469 nan 8.230 nan 0.000 0.486 77 K N 1.798 122.201 120.400 0.006 0.000 2.382 77 K HA 0.451 4.772 4.320 0.002 0.000 0.275 77 K C -0.667 175.937 176.600 0.007 0.000 1.009 77 K CA 0.046 56.334 56.287 0.001 0.000 0.970 77 K CB 0.521 33.024 32.500 0.006 0.000 0.934 77 K HN 0.480 nan 8.250 nan 0.000 0.479 78 V N 2.130 122.045 119.914 0.001 0.000 2.482 78 V HA 0.289 4.410 4.120 0.002 0.000 0.295 78 V C -0.689 175.420 176.094 0.025 0.000 1.026 78 V CA -0.819 61.489 62.300 0.014 0.000 0.856 78 V CB 1.414 33.242 31.823 0.008 0.000 1.001 78 V HN 0.928 nan 8.190 nan 0.000 0.424 79 S N 2.861 118.588 115.700 0.044 0.000 2.549 79 S HA 0.886 5.357 4.470 0.002 0.000 0.280 79 S C -0.034 174.625 174.600 0.097 0.000 1.109 79 S CA -0.290 57.956 58.200 0.076 0.000 0.905 79 S CB 2.001 65.240 63.200 0.065 0.000 1.081 79 S HN 1.092 nan 8.310 nan 0.000 0.477 80 G N 0.412 109.320 108.800 0.179 0.000 2.528 80 G HA2 0.622 4.583 3.960 0.002 0.000 0.289 80 G HA3 0.622 4.583 3.960 0.002 0.000 0.289 80 G C -0.368 174.560 174.900 0.047 0.000 1.192 80 G CA -0.348 44.774 45.100 0.037 0.000 0.921 80 G HN 1.145 nan 8.290 nan 0.000 0.512 84 T N -0.042 114.643 114.554 0.217 0.000 2.840 84 T HA 0.225 4.576 4.350 0.002 0.000 0.287 84 T C 0.221 174.928 174.700 0.012 0.000 0.991 84 T CA -0.354 61.822 62.100 0.126 0.000 0.964 84 T CB 1.113 70.023 68.868 0.071 0.000 0.954 84 T HN 0.052 nan 8.240 nan 0.000 0.438 85 Y N 1.845 122.049 120.300 -0.161 0.000 2.224 85 Y HA -0.117 4.434 4.550 0.002 0.000 0.289 85 Y C 1.970 177.612 175.900 -0.430 0.000 1.146 85 Y CA 1.327 59.065 58.100 -0.603 0.000 1.182 85 Y CB -0.300 37.575 38.460 -0.976 0.000 0.983 85 Y HN 0.670 nan 8.280 nan 0.000 0.524 86 D N -0.381 119.967 120.400 -0.087 0.000 2.311 86 D HA -0.163 4.479 4.640 0.002 0.000 0.212 86 D C 1.189 177.462 176.300 -0.045 0.000 0.972 86 D CA 1.256 55.228 54.000 -0.048 0.000 0.887 86 D CB -0.208 40.588 40.800 -0.007 0.000 0.915 86 D HN 0.314 nan 8.370 nan 0.000 0.497 87 D N -0.069 120.295 120.400 -0.060 0.000 2.392 87 D HA -0.053 4.588 4.640 0.002 0.000 0.228 87 D C 1.804 178.070 176.300 -0.057 0.000 1.003 87 D CA 0.190 54.168 54.000 -0.036 0.000 0.917 87 D CB -0.004 40.798 40.800 0.003 0.000 0.890 87 D HN 0.333 nan 8.370 nan 0.000 0.532 88 L N 0.644 121.808 121.223 -0.098 0.000 2.265 88 L HA -0.057 4.284 4.340 0.002 0.000 0.215 88 L C 1.232 178.087 176.870 -0.025 0.000 1.117 88 L CA 0.067 54.864 54.840 -0.071 0.000 0.782 88 L CB -0.357 41.655 42.059 -0.078 0.000 0.914 88 L HN -0.083 nan 8.230 nan 0.000 0.441 89 A N 0.162 122.973 122.820 -0.016 0.000 2.567 89 A HA 0.316 4.637 4.320 0.002 0.000 0.240 89 A C 1.480 179.070 177.584 0.009 0.000 1.053 89 A CA 0.664 52.702 52.037 0.002 0.000 0.755 89 A CB -0.436 18.567 19.000 0.005 0.000 0.978 89 A HN 0.602 nan 8.150 nan 0.000 0.507 90 G N 0.952 109.762 108.800 0.017 0.000 2.184 90 G HA2 0.118 4.079 3.960 0.002 0.000 0.264 90 G HA3 0.118 4.079 3.960 0.002 0.000 0.264 90 G C 0.638 175.557 174.900 0.032 0.000 0.975 90 G CA 0.545 45.660 45.100 0.025 0.000 0.642 90 G HN 2.299 nan 8.290 nan 0.000 0.536 91 A N 0.155 122.992 122.820 0.028 0.000 2.511 91 A HA 0.492 4.814 4.320 0.002 0.000 0.242 91 A C 1.224 178.845 177.584 0.061 0.000 1.069 91 A CA 0.966 53.026 52.037 0.038 0.000 0.763 91 A CB 0.285 19.298 19.000 0.022 0.000 1.001 91 A HN 0.280 nan 8.150 nan 0.000 0.498 92 D N 0.764 121.214 120.400 0.085 0.000 2.216 92 D HA 0.093 4.734 4.640 0.002 0.000 0.208 92 D C 0.017 176.412 176.300 0.158 0.000 0.960 92 D CA 1.291 55.373 54.000 0.137 0.000 0.861 92 D CB 0.295 41.188 40.800 0.154 0.000 0.985 92 D HN 0.274 nan 8.370 nan 0.000 0.493 93 V N 1.432 121.419 119.914 0.121 0.000 2.638 93 V HA 0.317 4.438 4.120 0.002 0.000 0.306 93 V C -0.348 175.776 176.094 0.051 0.000 1.052 93 V CA -0.797 61.564 62.300 0.102 0.000 0.885 93 V CB 2.883 34.796 31.823 0.149 0.000 0.999 93 V HN -0.246 nan 8.190 nan 0.000 0.424 94 V N 5.928 125.846 119.914 0.006 0.000 2.444 94 V HA 0.547 4.668 4.120 0.002 0.000 0.294 94 V C -0.434 175.645 176.094 -0.025 0.000 1.022 94 V CA -0.348 61.945 62.300 -0.011 0.000 0.850 94 V CB 1.762 33.568 31.823 -0.030 0.000 0.992 94 V HN 0.711 nan 8.190 nan 0.000 0.426 95 I N 5.213 125.784 120.570 0.002 0.000 2.382 95 I HA 0.401 4.572 4.170 0.002 0.000 0.285 95 I C -0.483 175.638 176.117 0.007 0.000 1.007 95 I CA -0.730 60.570 61.300 -0.000 0.000 1.142 95 I CB 1.955 39.968 38.000 0.020 0.000 1.289 95 I HN 0.278 nan 8.210 nan 0.000 0.453 96 V N 5.404 125.314 119.914 -0.008 0.000 2.304 96 V HA 0.153 4.274 4.120 0.002 0.000 0.269 96 V C 1.073 177.169 176.094 0.002 0.000 1.036 96 V CA -0.169 62.133 62.300 0.004 0.000 0.840 96 V CB 0.807 32.625 31.823 -0.008 0.000 1.036 96 V HN 0.916 nan 8.190 nan 0.000 0.466 97 T N 0.994 115.554 114.554 0.011 0.000 3.023 97 T HA 0.325 4.676 4.350 0.002 0.000 0.253 97 T C 0.896 175.586 174.700 -0.016 0.000 1.038 97 T CA 0.439 62.541 62.100 0.003 0.000 0.962 97 T CB 0.353 69.224 68.868 0.005 0.000 1.018 97 T HN 0.716 nan 8.240 nan 0.000 0.521 98 A N 0.834 123.645 122.820 -0.014 0.000 2.567 98 A HA 0.581 4.902 4.320 0.002 0.000 0.240 98 A C 1.134 178.655 177.584 -0.105 0.000 1.053 98 A CA 0.602 52.608 52.037 -0.052 0.000 0.755 98 A CB -0.907 18.100 19.000 0.012 0.000 0.978 98 A HN 1.430 nan 8.150 nan 0.000 0.507 99 G N 0.826 109.488 108.800 -0.230 0.000 2.302 99 G HA2 0.345 4.306 3.960 0.002 0.000 0.264 99 G HA3 0.345 4.306 3.960 0.002 0.000 0.264 99 G C -0.768 173.826 174.900 -0.510 0.000 1.335 99 G CA -0.674 44.213 45.100 -0.356 0.000 0.982 99 G HN 0.777 nan 8.290 nan 0.000 0.473 100 F N -0.528 119.438 119.950 0.026 0.000 2.470 100 F HA 0.683 5.211 4.527 0.002 0.000 0.329 100 F C 1.528 177.368 175.800 0.067 0.000 1.072 100 F CA 0.056 58.078 58.000 0.036 0.000 0.989 100 F CB 2.526 41.541 39.000 0.026 0.000 1.193 100 F HN 0.513 nan 8.300 nan 0.000 0.481 101 T N -0.388 114.354 114.554 0.313 0.000 2.990 101 T HA 0.129 4.480 4.350 0.002 0.000 0.249 101 T C 0.181 175.108 174.700 0.378 0.000 1.039 101 T CA 0.323 62.599 62.100 0.293 0.000 1.036 101 T CB -0.069 68.926 68.868 0.212 0.000 0.994 101 T HN 0.661 nan 8.240 nan 0.000 0.489 102 K N -0.203 120.369 120.400 0.286 0.000 2.092 102 K HA 0.614 4.935 4.320 0.002 0.000 0.252 102 K C 0.112 176.764 176.600 0.088 0.000 0.988 102 K CA -0.587 55.846 56.287 0.242 0.000 0.837 102 K CB 0.791 33.492 32.500 0.335 0.000 1.493 102 K HN -0.083 nan 8.250 nan 0.000 0.449 106 E N 0.823 121.081 120.200 0.097 0.000 2.496 106 E HA 0.083 4.434 4.350 0.002 0.000 0.200 106 E C -0.667 175.998 176.600 0.108 0.000 1.016 106 E CA -0.862 55.586 56.400 0.079 0.000 0.962 106 E CB 0.025 29.749 29.700 0.040 0.000 1.071 106 E HN 0.312 nan 8.360 nan 0.000 0.457 107 W N 2.376 123.668 121.300 -0.013 0.000 2.322 107 W HA 0.152 4.812 4.660 0.001 0.000 0.328 107 W C -0.113 176.397 176.519 -0.014 0.000 1.395 107 W CA 0.770 58.109 57.345 -0.010 0.000 1.267 107 W CB 0.393 29.850 29.460 -0.006 0.000 1.259 107 W HN 0.023 nan 8.180 nan 0.000 0.560 108 N N 2.838 121.159 118.700 -0.633 0.000 3.669 108 N HA 0.414 5.155 4.740 0.002 0.000 0.357 108 N C -1.704 173.487 175.510 -0.533 0.000 1.397 108 N CA -0.863 51.872 53.050 -0.525 0.000 0.725 108 N CB 0.759 39.109 38.487 -0.228 0.000 2.980 108 N HN 0.340 nan 8.380 nan 0.000 0.498 109 R N 0.187 120.503 120.500 -0.307 0.000 2.549 109 R HA 0.399 4.740 4.340 0.002 0.000 0.291 109 R C -0.856 175.364 176.300 -0.133 0.000 1.164 109 R CA -0.308 55.658 56.100 -0.223 0.000 0.973 109 R CB 1.574 31.745 30.300 -0.215 0.000 1.210 109 R HN 0.660 nan 8.270 nan 0.000 0.422 110 D N 0.136 120.473 120.400 -0.104 0.000 2.474 110 D HA -0.078 4.563 4.640 0.002 0.000 0.108 110 D C 0.569 176.837 176.300 -0.053 0.000 1.491 110 D CA 0.465 54.423 54.000 -0.070 0.000 1.401 110 D CB 0.051 40.813 40.800 -0.063 0.000 2.273 110 D HN 0.422 nan 8.370 nan 0.000 0.229 111 D N 1.214 121.585 120.400 -0.049 0.000 2.178 111 D HA -0.098 4.543 4.640 0.002 0.000 0.202 111 D C 2.045 178.327 176.300 -0.030 0.000 0.974 111 D CA 0.925 54.901 54.000 -0.040 0.000 0.841 111 D CB -0.632 40.139 40.800 -0.049 0.000 0.953 111 D HN 0.383 nan 8.370 nan 0.000 0.478 112 L N -0.200 121.006 121.223 -0.029 0.000 2.362 112 L HA -0.011 4.331 4.340 0.002 0.000 0.219 112 L C 2.373 179.261 176.870 0.030 0.000 1.134 112 L CA 0.294 55.141 54.840 0.012 0.000 0.807 112 L CB -0.392 41.689 42.059 0.037 0.000 0.927 112 L HN 0.074 nan 8.230 nan 0.000 0.447 113 L N 0.109 121.332 121.223 0.000 0.000 2.012 113 L HA -0.164 4.177 4.340 0.002 0.000 0.210 113 L C -0.051 176.822 176.870 0.004 0.000 1.073 113 L CA 1.616 56.455 54.840 -0.003 0.000 0.748 113 L CB -1.806 40.242 42.059 -0.018 0.000 0.891 113 L HN 0.255 nan 8.230 nan 0.000 0.431 114 P HA -0.140 nan 4.420 nan 0.000 0.217 114 P C 1.887 179.195 177.300 0.014 0.000 1.150 114 P CA 1.268 64.370 63.100 0.002 0.000 0.832 114 P CB 0.066 31.766 31.700 -0.001 0.000 0.787 115 L N -0.859 120.388 121.223 0.040 0.000 2.046 115 L HA -0.147 4.194 4.340 0.002 0.000 0.208 115 L C 2.145 179.061 176.870 0.077 0.000 1.077 115 L CA 1.427 56.315 54.840 0.080 0.000 0.747 115 L CB -0.890 41.255 42.059 0.144 0.000 0.896 115 L HN -0.026 nan 8.230 nan 0.000 0.432 116 N N -0.391 118.351 118.700 0.069 0.000 2.354 116 N HA -0.152 4.590 4.740 0.002 0.000 0.179 116 N C 1.581 177.089 175.510 -0.003 0.000 1.021 116 N CA 0.692 53.763 53.050 0.035 0.000 0.887 116 N CB -0.433 38.081 38.487 0.043 0.000 0.974 116 N HN 0.375 nan 8.380 nan 0.000 0.437 117 N N 1.436 120.131 118.700 -0.009 0.000 2.036 117 N HA -0.193 4.548 4.740 0.002 0.000 0.195 117 N C 1.323 176.792 175.510 -0.068 0.000 1.037 117 N CA 1.137 54.166 53.050 -0.036 0.000 0.855 117 N CB 0.143 38.614 38.487 -0.028 0.000 1.033 117 N HN 0.060 nan 8.380 nan 0.000 0.423 118 K N 0.915 121.286 120.400 -0.048 0.000 2.063 118 K HA -0.097 4.225 4.320 0.002 0.000 0.208 118 K C 2.238 178.800 176.600 -0.063 0.000 1.048 118 K CA 0.848 57.097 56.287 -0.063 0.000 0.928 118 K CB -0.455 32.032 32.500 -0.022 0.000 0.713 118 K HN 0.400 nan 8.250 nan 0.000 0.442 119 I N 0.909 121.461 120.570 -0.029 0.000 2.226 119 I HA -0.296 3.876 4.170 0.002 0.000 0.245 119 I C 2.407 178.507 176.117 -0.029 0.000 1.100 119 I CA 1.016 62.308 61.300 -0.013 0.000 1.374 119 I CB -0.251 37.737 38.000 -0.021 0.000 1.057 119 I HN 0.117 nan 8.210 nan 0.000 0.413 120 M N 0.120 119.690 119.600 -0.050 0.000 2.117 120 M HA -0.161 4.320 4.480 0.002 0.000 0.262 120 M C 2.437 178.673 176.300 -0.107 0.000 1.065 120 M CA 1.864 57.130 55.300 -0.058 0.000 1.114 120 M CB -0.938 31.632 32.600 -0.049 0.000 1.361 120 M HN 0.226 nan 8.290 nan 0.000 0.408 121 I N -0.152 120.295 120.570 -0.205 0.000 2.179 121 I HA -0.298 3.873 4.170 0.002 0.000 0.242 121 I C 2.502 178.464 176.117 -0.258 0.000 1.088 121 I CA 1.411 62.485 61.300 -0.378 0.000 1.357 121 I CB -0.469 37.199 38.000 -0.554 0.000 1.051 121 I HN 0.378 nan 8.210 nan 0.000 0.409 122 E N 1.499 121.578 120.200 -0.200 0.000 2.085 122 E HA -0.230 4.121 4.350 0.002 0.000 0.194 122 E C 2.267 178.703 176.600 -0.274 0.000 0.994 122 E CA 1.453 57.711 56.400 -0.236 0.000 0.801 122 E CB -0.036 29.591 29.700 -0.121 0.000 0.743 122 E HN 0.449 nan 8.360 nan 0.000 0.453 123 I N 0.372 120.871 120.570 -0.117 0.000 2.315 123 I HA -0.147 4.024 4.170 0.002 0.000 0.248 123 I C 2.503 178.575 176.117 -0.075 0.000 1.117 123 I CA 1.007 62.279 61.300 -0.046 0.000 1.404 123 I CB -0.495 37.537 38.000 0.053 0.000 1.071 123 I HN 0.252 nan 8.210 nan 0.000 0.419 124 G N 0.667 109.420 108.800 -0.078 0.000 2.418 124 G HA2 -0.200 3.761 3.960 0.002 0.000 0.217 124 G HA3 -0.200 3.761 3.960 0.002 0.000 0.217 124 G C 1.743 176.593 174.900 -0.083 0.000 1.158 124 G CA 0.836 45.909 45.100 -0.045 0.000 0.771 124 G HN 0.491 nan 8.290 nan 0.000 0.545 125 G N 0.023 108.718 108.800 -0.175 0.000 2.440 125 G HA2 -0.219 3.742 3.960 0.002 0.000 0.218 125 G HA3 -0.219 3.742 3.960 0.002 0.000 0.218 125 G C 1.532 176.279 174.900 -0.255 0.000 1.154 125 G CA 1.218 46.171 45.100 -0.246 0.000 0.767 125 G HN 0.620 nan 8.290 nan 0.000 0.552 126 H N -0.204 118.749 119.070 -0.195 0.000 2.395 126 H HA 0.136 4.693 4.556 0.002 0.000 0.299 126 H C 2.592 177.854 175.328 -0.109 0.000 1.070 126 H CA 0.706 56.640 56.048 -0.189 0.000 1.356 126 H CB 0.068 29.631 29.762 -0.333 0.000 1.401 126 H HN 0.301 nan 8.280 nan 0.000 0.524 127 I N 0.798 121.377 120.570 0.014 0.000 2.163 127 I HA -0.287 3.884 4.170 0.002 0.000 0.243 127 I C 2.489 178.603 176.117 -0.005 0.000 1.085 127 I CA 1.395 62.694 61.300 -0.001 0.000 1.347 127 I CB -0.167 37.825 38.000 -0.013 0.000 1.044 127 I HN 0.198 nan 8.210 nan 0.000 0.408 128 K N 1.339 121.727 120.400 -0.020 0.000 2.057 128 K HA -0.248 4.073 4.320 0.002 0.000 0.207 128 K C 2.218 178.811 176.600 -0.011 0.000 1.049 128 K CA 1.595 57.870 56.287 -0.019 0.000 0.931 128 K CB 0.002 32.482 32.500 -0.033 0.000 0.714 128 K HN 0.111 nan 8.250 nan 0.000 0.440 129 K N -0.059 120.335 120.400 -0.010 0.000 2.031 129 K HA -0.062 4.259 4.320 0.002 0.000 0.205 129 K C 1.589 178.198 176.600 0.015 0.000 1.049 129 K CA 1.481 57.770 56.287 0.004 0.000 0.939 129 K CB 0.118 32.625 32.500 0.012 0.000 0.717 129 K HN 0.160 nan 8.250 nan 0.000 0.438 130 N N -0.519 118.193 118.700 0.020 0.000 2.454 130 N HA 0.044 4.785 4.740 0.002 0.000 0.177 130 N C 0.005 175.523 175.510 0.013 0.000 1.049 130 N CA 0.790 53.850 53.050 0.016 0.000 0.887 130 N CB 0.747 39.242 38.487 0.013 0.000 1.095 130 N HN 0.333 nan 8.380 nan 0.000 0.446 131 C N -0.792 118.515 119.300 0.012 0.000 2.880 131 C HA 0.416 4.877 4.460 0.002 0.000 0.320 131 C C 0.756 175.757 174.990 0.018 0.000 1.176 131 C CA -1.326 57.702 59.018 0.016 0.000 1.390 131 C CB 0.219 27.968 27.740 0.014 0.000 1.846 131 C HN 0.402 nan 8.230 nan 0.000 0.478 132 N N 0.670 119.396 118.700 0.044 0.000 2.048 132 N HA -0.253 4.489 4.740 0.002 0.000 0.229 132 N C 0.715 176.276 175.510 0.085 0.000 1.384 132 N CA 1.184 54.273 53.050 0.065 0.000 0.812 132 N CB -0.390 38.136 38.487 0.066 0.000 1.303 132 N HN 1.141 nan 8.380 nan 0.000 0.639 133 A N 0.217 123.073 122.820 0.060 0.000 2.425 133 A HA 0.362 4.683 4.320 0.002 0.000 0.242 133 A C -0.045 177.563 177.584 0.039 0.000 1.077 133 A CA -0.267 51.807 52.037 0.062 0.000 0.781 133 A CB 0.204 19.220 19.000 0.028 0.000 1.020 133 A HN 0.252 nan 8.150 nan 0.000 0.494 134 F N 2.871 122.721 119.950 -0.166 0.000 2.411 134 F HA 0.519 5.048 4.527 0.002 0.000 0.350 134 F C -0.410 175.253 175.800 -0.229 0.000 1.114 134 F CA -1.089 56.703 58.000 -0.347 0.000 1.135 134 F CB 0.601 38.988 39.000 -1.022 0.000 1.120 134 F HN 0.304 nan 8.300 nan 0.000 0.495 135 I N 7.801 127.911 120.570 -0.767 0.000 2.441 135 I HA 0.378 4.549 4.170 0.002 0.000 0.295 135 I C -0.319 175.451 176.117 -0.578 0.000 0.994 135 I CA -0.870 60.139 61.300 -0.485 0.000 1.144 135 I CB 1.435 39.262 38.000 -0.289 0.000 1.314 135 I HN 0.500 nan 8.210 nan 0.000 0.445 136 I N 5.806 126.199 120.570 -0.296 0.000 2.418 136 I HA 0.400 4.571 4.170 0.002 0.000 0.287 136 I C -0.386 175.666 176.117 -0.109 0.000 1.008 136 I CA -0.807 60.386 61.300 -0.178 0.000 1.104 136 I CB 2.170 40.134 38.000 -0.060 0.000 1.264 136 I HN 0.151 nan 8.210 nan 0.000 0.438 137 V N 7.094 126.948 119.914 -0.102 0.000 2.472 137 V HA 0.309 4.430 4.120 0.002 0.000 0.290 137 V C 0.550 176.614 176.094 -0.050 0.000 1.037 137 V CA -0.281 61.974 62.300 -0.075 0.000 0.908 137 V CB 1.958 33.721 31.823 -0.100 0.000 0.985 137 V HN 0.628 nan 8.190 nan 0.000 0.454 138 V N 1.558 121.454 119.914 -0.029 0.000 3.250 138 V HA 0.042 4.163 4.120 0.002 0.000 0.240 138 V C 1.032 177.135 176.094 0.014 0.000 1.275 138 V CA 0.422 62.715 62.300 -0.011 0.000 1.206 138 V CB 0.423 32.246 31.823 0.001 0.000 0.976 138 V HN 0.920 nan 8.190 nan 0.000 0.467 139 T N 3.069 117.627 114.554 0.008 0.000 2.867 139 T HA -0.023 4.328 4.350 0.002 0.000 0.290 139 T C 0.166 174.884 174.700 0.030 0.000 1.025 139 T CA 0.680 62.791 62.100 0.019 0.000 1.146 139 T CB -0.135 68.730 68.868 -0.005 0.000 1.024 139 T HN 0.234 nan 8.240 nan 0.000 0.519 140 N N 3.608 122.341 118.700 0.055 0.000 2.508 140 N HA 0.326 5.067 4.740 0.002 0.000 0.285 140 N C -2.388 173.124 175.510 0.005 0.000 1.144 140 N CA -1.791 51.288 53.050 0.048 0.000 0.978 140 N CB 0.962 39.495 38.487 0.076 0.000 1.180 140 N HN 0.356 nan 8.380 nan 0.000 0.484 141 P HA 0.027 nan 4.420 nan 0.000 0.276 141 P C 1.026 178.327 177.300 0.000 0.000 1.264 141 P CA -0.146 62.943 63.100 -0.018 0.000 0.769 141 P CB 1.023 32.691 31.700 -0.053 0.000 0.840 142 V N 3.756 123.696 119.914 0.044 0.000 2.392 142 V HA -0.224 3.897 4.120 0.002 0.000 0.249 142 V C 1.588 177.671 176.094 -0.018 0.000 1.059 142 V CA 2.122 64.435 62.300 0.021 0.000 1.051 142 V CB -0.641 31.213 31.823 0.051 0.000 0.658 142 V HN 0.471 nan 8.190 nan 0.000 0.455 143 D N -0.626 119.774 120.400 0.001 0.000 2.269 143 D HA -0.087 4.554 4.640 0.002 0.000 0.208 143 D C 2.082 178.357 176.300 -0.043 0.000 0.963 143 D CA 1.429 55.427 54.000 -0.003 0.000 0.864 143 D CB 0.205 41.015 40.800 0.017 0.000 0.936 143 D HN 0.488 nan 8.370 nan 0.000 0.505 144 V N 1.371 121.257 119.914 -0.047 0.000 2.302 144 V HA -0.182 3.940 4.120 0.002 0.000 0.243 144 V C 2.523 178.560 176.094 -0.095 0.000 1.036 144 V CA 0.977 63.243 62.300 -0.056 0.000 1.020 144 V CB -0.296 31.505 31.823 -0.036 0.000 0.657 144 V HN 0.136 nan 8.190 nan 0.000 0.453 145 M N -0.192 119.357 119.600 -0.085 0.000 2.159 145 M HA -0.113 4.368 4.480 0.002 0.000 0.263 145 M C 2.372 178.580 176.300 -0.154 0.000 1.063 145 M CA 1.470 56.717 55.300 -0.088 0.000 1.110 145 M CB -1.272 31.294 32.600 -0.057 0.000 1.374 145 M HN 0.349 nan 8.290 nan 0.000 0.411 146 V N 0.248 120.022 119.914 -0.234 0.000 2.343 146 V HA -0.285 3.836 4.120 0.002 0.000 0.247 146 V C 2.347 178.059 176.094 -0.638 0.000 1.051 146 V CA 2.199 64.269 62.300 -0.383 0.000 1.036 146 V CB -0.391 31.193 31.823 -0.398 0.000 0.654 146 V HN 0.579 nan 8.190 nan 0.000 0.451 147 Q N -0.777 118.585 119.800 -0.730 0.000 2.119 147 Q HA -0.141 4.201 4.340 0.002 0.000 0.201 147 Q C 2.207 178.100 176.000 -0.178 0.000 0.972 147 Q CA 1.937 57.379 55.803 -0.602 0.000 0.847 147 Q CB -0.148 28.432 28.738 -0.264 0.000 0.903 147 Q HN 0.706 nan 8.270 nan 0.000 0.433 148 L N 0.196 121.351 121.223 -0.113 0.000 2.046 148 L HA -0.217 4.124 4.340 0.002 0.000 0.208 148 L C 2.428 179.338 176.870 0.066 0.000 1.077 148 L CA 0.672 55.524 54.840 0.019 0.000 0.747 148 L CB -0.493 41.583 42.059 0.028 0.000 0.896 148 L HN 0.317 nan 8.230 nan 0.000 0.432 149 L N -0.714 120.498 121.223 -0.019 0.000 2.093 149 L HA -0.249 4.093 4.340 0.002 0.000 0.208 149 L C 2.618 179.500 176.870 0.022 0.000 1.085 149 L CA 1.708 56.548 54.840 -0.001 0.000 0.755 149 L CB -0.780 41.250 42.059 -0.049 0.000 0.904 149 L HN 0.287 nan 8.230 nan 0.000 0.435 150 H N -0.921 118.073 119.070 -0.127 0.000 2.319 150 H HA -0.217 4.340 4.556 0.002 0.000 0.297 150 H C 1.993 177.292 175.328 -0.048 0.000 1.097 150 H CA 2.125 58.135 56.048 -0.063 0.000 1.285 150 H CB 0.249 30.002 29.762 -0.015 0.000 1.368 150 H HN 0.526 nan 8.280 nan 0.000 0.495 151 Q N -0.729 118.929 119.800 -0.237 0.000 2.119 151 Q HA -0.125 4.216 4.340 0.002 0.000 0.201 151 Q C 2.084 177.839 176.000 -0.408 0.000 0.972 151 Q CA 0.990 56.553 55.803 -0.400 0.000 0.847 151 Q CB 0.074 28.593 28.738 -0.366 0.000 0.903 151 Q HN 0.689 nan 8.270 nan 0.000 0.433 152 H N -0.726 118.277 119.070 -0.112 0.000 2.525 152 H HA 0.060 4.617 4.556 0.002 0.000 0.275 152 H C 2.280 177.552 175.328 -0.094 0.000 0.984 152 H CA 1.370 57.359 56.048 -0.099 0.000 1.264 152 H CB 0.430 30.136 29.762 -0.094 0.000 1.432 152 H HN 0.262 nan 8.280 nan 0.000 0.549 153 S N -0.824 114.876 115.700 -0.000 0.000 2.478 153 S HA 0.108 4.580 4.470 0.002 0.000 0.222 153 S C 1.917 176.502 174.600 -0.026 0.000 1.008 153 S CA 0.702 58.896 58.200 -0.010 0.000 0.928 153 S CB 0.245 63.446 63.200 0.002 0.000 0.781 153 S HN 0.493 nan 8.310 nan 0.000 0.518 154 G N 1.192 109.956 108.800 -0.061 0.000 2.184 154 G HA2 -0.285 3.676 3.960 0.002 0.000 0.264 154 G HA3 -0.285 3.676 3.960 0.002 0.000 0.264 154 G C 0.291 175.194 174.900 0.005 0.000 0.975 154 G CA 0.413 45.477 45.100 -0.060 0.000 0.642 154 G HN 1.615 nan 8.290 nan 0.000 0.536 155 V N -1.675 118.278 119.914 0.065 0.000 3.051 155 V HA 0.680 4.801 4.120 0.002 0.000 0.306 155 V C -1.156 175.042 176.094 0.174 0.000 1.083 155 V CA -1.804 60.555 62.300 0.098 0.000 1.104 155 V CB 0.597 32.462 31.823 0.070 0.000 1.027 155 V HN 0.111 nan 8.190 nan 0.000 0.483 156 P HA 0.151 nan 4.420 nan 0.000 0.269 156 P C 0.608 177.978 177.300 0.116 0.000 1.209 156 P CA -0.299 62.882 63.100 0.134 0.000 0.776 156 P CB 0.346 32.101 31.700 0.091 0.000 0.876 157 K N 2.739 123.192 120.400 0.088 0.000 2.211 157 K HA -0.185 4.136 4.320 0.002 0.000 0.204 157 K C 0.872 177.429 176.600 -0.072 0.000 1.047 157 K CA 1.630 57.860 56.287 -0.094 0.000 0.935 157 K CB -0.569 31.872 32.500 -0.098 0.000 0.728 157 K HN 0.411 nan 8.250 nan 0.000 0.452 158 N N 0.825 119.534 118.700 0.015 0.000 2.461 158 N HA -0.056 4.685 4.740 0.002 0.000 0.188 158 N C 0.300 175.904 175.510 0.157 0.000 1.134 158 N CA 0.290 53.383 53.050 0.071 0.000 0.878 158 N CB 0.327 38.865 38.487 0.085 0.000 0.972 158 N HN 0.138 nan 8.380 nan 0.000 0.456 159 K N 0.543 120.993 120.400 0.085 0.000 2.478 159 K HA 0.340 4.661 4.320 0.002 0.000 0.205 159 K C -0.281 176.138 176.600 -0.302 0.000 1.033 159 K CA -0.207 56.111 56.287 0.051 0.000 1.091 159 K CB 1.118 33.669 32.500 0.086 0.000 0.844 159 K HN 0.278 nan 8.250 nan 0.000 0.507 160 I N 0.933 121.348 120.570 -0.257 0.000 2.692 160 I HA 0.418 4.589 4.170 0.002 0.000 0.293 160 I C -1.577 174.464 176.117 -0.127 0.000 1.200 160 I CA -1.102 60.015 61.300 -0.305 0.000 1.036 160 I CB 1.580 39.501 38.000 -0.131 0.000 1.258 160 I HN 0.018 nan 8.210 nan 0.000 0.421 161 I N 3.534 124.001 120.570 -0.170 0.000 3.095 161 I HA 0.922 5.093 4.170 0.002 0.000 0.310 161 I C -0.694 175.408 176.117 -0.024 0.000 1.196 161 I CA -0.860 60.440 61.300 -0.000 0.000 0.985 161 I CB 2.148 40.169 38.000 0.036 0.000 1.250 161 I HN 0.569 nan 8.210 nan 0.000 0.446 162 G N 2.409 111.228 108.800 0.032 0.000 2.448 162 G HA2 0.588 4.549 3.960 0.002 0.000 0.324 162 G HA3 0.588 4.549 3.960 0.002 0.000 0.324 162 G C -1.361 173.529 174.900 -0.017 0.000 1.203 162 G CA -0.844 44.249 45.100 -0.011 0.000 0.954 162 G HN 0.672 nan 8.290 nan 0.000 0.480 163 L N 2.076 123.268 121.223 -0.053 0.000 2.455 163 L HA 0.604 4.945 4.340 0.002 0.000 0.272 163 L C 0.924 177.684 176.870 -0.184 0.000 1.174 163 L CA 1.677 56.459 54.840 -0.097 0.000 0.869 163 L CB 0.996 42.989 42.059 -0.110 0.000 1.130 163 L HN 0.752 nan 8.230 nan 0.000 0.474 164 G N 2.478 111.164 108.800 -0.190 0.000 3.962 164 G HA2 0.077 4.039 3.960 0.002 0.000 0.147 164 G HA3 0.077 4.039 3.960 0.002 0.000 0.147 164 G C 0.844 175.659 174.900 -0.141 0.000 1.294 164 G CA 0.265 45.195 45.100 -0.283 0.000 1.011 164 G HN 0.861 nan 8.290 nan 0.000 0.432 165 G N 0.988 109.752 108.800 -0.060 0.000 2.432 165 G HA2 -0.004 3.957 3.960 0.002 0.000 0.219 165 G HA3 -0.004 3.957 3.960 0.002 0.000 0.219 165 G C 1.743 176.608 174.900 -0.059 0.000 1.135 165 G CA 1.897 46.972 45.100 -0.043 0.000 0.767 165 G HN 0.499 nan 8.290 nan 0.000 0.550 166 V N 0.697 120.574 119.914 -0.063 0.000 2.332 166 V HA -0.163 3.958 4.120 0.002 0.000 0.248 166 V C 2.662 178.721 176.094 -0.058 0.000 1.055 166 V CA 1.723 63.988 62.300 -0.058 0.000 1.038 166 V CB -0.500 31.298 31.823 -0.043 0.000 0.651 166 V HN 0.374 nan 8.190 nan 0.000 0.450 167 L N 0.401 121.582 121.223 -0.070 0.000 2.005 167 L HA -0.136 4.205 4.340 0.002 0.000 0.207 167 L C 2.179 179.036 176.870 -0.023 0.000 1.072 167 L CA 2.095 56.900 54.840 -0.059 0.000 0.744 167 L CB -0.997 41.010 42.059 -0.086 0.000 0.895 167 L HN 0.300 nan 8.230 nan 0.000 0.433 168 D N -0.759 119.647 120.400 0.010 0.000 2.097 168 D HA -0.186 4.455 4.640 0.002 0.000 0.195 168 D C 2.120 178.422 176.300 0.004 0.000 0.989 168 D CA 2.152 56.183 54.000 0.052 0.000 0.827 168 D CB -0.416 40.440 40.800 0.094 0.000 0.966 168 D HN 0.580 nan 8.370 nan 0.000 0.456 169 T N -0.745 113.795 114.554 -0.023 0.000 2.915 169 T HA -0.128 4.223 4.350 0.002 0.000 0.269 169 T C 2.085 176.760 174.700 -0.041 0.000 1.071 169 T CA 1.618 63.697 62.100 -0.035 0.000 1.132 169 T CB -0.364 68.464 68.868 -0.065 0.000 0.878 169 T HN 0.122 nan 8.240 nan 0.000 0.479 170 S N 1.985 117.653 115.700 -0.053 0.000 2.383 170 S HA -0.181 4.290 4.470 0.002 0.000 0.229 170 S C 2.199 176.734 174.600 -0.108 0.000 1.030 170 S CA 0.880 59.041 58.200 -0.065 0.000 1.002 170 S CB -0.493 62.661 63.200 -0.077 0.000 0.829 170 S HN 0.599 nan 8.310 nan 0.000 0.467 171 R N 0.386 120.797 120.500 -0.148 0.000 2.057 171 R HA 0.167 4.508 4.340 0.002 0.000 0.229 171 R C 2.462 178.538 176.300 -0.373 0.000 1.136 171 R CA 1.254 57.151 56.100 -0.337 0.000 0.952 171 R CB -0.781 29.418 30.300 -0.168 0.000 0.848 171 R HN 0.391 nan 8.270 nan 0.000 0.430 172 L N 1.722 122.908 121.223 -0.062 0.000 2.012 172 L HA -0.196 4.146 4.340 0.002 0.000 0.210 172 L C 1.639 178.540 176.870 0.052 0.000 1.073 172 L CA 1.908 56.802 54.840 0.089 0.000 0.748 172 L CB -0.293 41.834 42.059 0.113 0.000 0.891 172 L HN 0.007 nan 8.230 nan 0.000 0.431 173 K N -1.879 118.525 120.400 0.007 0.000 2.057 173 K HA -0.233 4.088 4.320 0.002 0.000 0.207 173 K C 2.138 178.730 176.600 -0.013 0.000 1.049 173 K CA 1.904 58.195 56.287 0.007 0.000 0.931 173 K CB -0.481 32.021 32.500 0.004 0.000 0.714 173 K HN 0.366 nan 8.250 nan 0.000 0.440 174 Y N 0.203 120.403 120.300 -0.167 0.000 2.163 174 Y HA -0.258 4.292 4.550 0.001 0.000 0.288 174 Y C 1.833 177.690 175.900 -0.072 0.000 1.136 174 Y CA 1.444 59.443 58.100 -0.169 0.000 1.147 174 Y CB -0.159 38.138 38.460 -0.273 0.000 0.987 174 Y HN 0.018 nan 8.280 nan 0.000 0.509 175 Y N -0.173 120.155 120.300 0.046 0.000 2.224 175 Y HA -0.227 4.324 4.550 0.002 0.000 0.289 175 Y C 2.462 178.311 175.900 -0.085 0.000 1.146 175 Y CA 1.225 59.316 58.100 -0.015 0.000 1.182 175 Y CB -1.048 37.454 38.460 0.071 0.000 0.983 175 Y HN 0.147 nan 8.280 nan 0.000 0.524 176 I N -0.366 120.253 120.570 0.082 0.000 2.252 176 I HA -0.304 3.868 4.170 0.002 0.000 0.245 176 I C 2.527 178.589 176.117 -0.091 0.000 1.102 176 I CA 1.682 62.981 61.300 -0.001 0.000 1.385 176 I CB -0.579 37.424 38.000 0.005 0.000 1.064 176 I HN 0.248 nan 8.210 nan 0.000 0.414 177 S N 0.398 116.008 115.700 -0.150 0.000 2.399 177 S HA -0.249 4.222 4.470 0.002 0.000 0.231 177 S C 1.894 176.366 174.600 -0.214 0.000 1.022 177 S CA 1.098 59.184 58.200 -0.190 0.000 0.983 177 S CB -0.454 62.618 63.200 -0.214 0.000 0.803 177 S HN 0.512 nan 8.310 nan 0.000 0.480 178 Q N 0.705 120.340 119.800 -0.276 0.000 2.123 178 Q HA -0.022 4.319 4.340 0.002 0.000 0.199 178 Q C 2.186 178.129 176.000 -0.095 0.000 0.966 178 Q CA 1.462 57.139 55.803 -0.211 0.000 0.845 178 Q CB -0.174 28.440 28.738 -0.207 0.000 0.907 178 Q HN 0.622 nan 8.270 nan 0.000 0.439 179 K N 1.132 121.490 120.400 -0.070 0.000 2.062 179 K HA -0.065 4.256 4.320 0.002 0.000 0.205 179 K C 1.538 178.121 176.600 -0.028 0.000 1.051 179 K CA 1.113 57.379 56.287 -0.035 0.000 0.941 179 K CB -0.048 32.438 32.500 -0.023 0.000 0.719 179 K HN 0.117 nan 8.250 nan 0.000 0.440 180 L N 0.631 121.825 121.223 -0.048 0.000 2.558 180 L HA 0.130 4.471 4.340 0.002 0.000 0.225 180 L C 0.265 177.127 176.870 -0.013 0.000 1.128 180 L CA 0.186 55.009 54.840 -0.027 0.000 0.868 180 L CB -0.522 41.479 42.059 -0.096 0.000 1.006 180 L HN 0.452 nan 8.230 nan 0.000 0.454 181 N N 0.924 119.602 118.700 -0.036 0.000 2.727 181 N HA -0.158 4.583 4.740 0.002 0.000 0.251 181 N C -0.567 174.931 175.510 -0.020 0.000 1.040 181 N CA 0.276 53.310 53.050 -0.027 0.000 0.712 181 N CB -0.360 38.125 38.487 -0.003 0.000 0.912 181 N HN 0.226 nan 8.380 nan 0.000 0.545 182 V N -2.829 117.058 119.914 -0.045 0.000 3.074 182 V HA 0.531 4.653 4.120 0.002 0.000 0.314 182 V C 1.040 177.109 176.094 -0.041 0.000 1.117 182 V CA -1.184 61.097 62.300 -0.032 0.000 1.014 182 V CB 1.669 33.469 31.823 -0.040 0.000 1.057 182 V HN 0.251 nan 8.190 nan 0.000 0.438 183 C N 4.440 123.729 119.300 -0.018 0.000 2.517 183 C HA 0.210 4.671 4.460 0.002 0.000 0.403 183 C C -0.321 174.660 174.990 -0.014 0.000 1.467 183 C CA 0.133 59.147 59.018 -0.006 0.000 1.542 183 C CB 0.014 27.758 27.740 0.007 0.000 2.482 183 C HN 0.918 nan 8.230 nan 0.000 0.610 184 P HA -0.160 nan 4.420 nan 0.000 0.216 184 P C 1.623 178.934 177.300 0.018 0.000 1.154 184 P CA 1.436 64.546 63.100 0.016 0.000 0.865 184 P CB -0.026 31.764 31.700 0.150 0.000 0.789 185 R N -0.315 120.199 120.500 0.024 0.000 2.237 185 R HA -0.081 4.260 4.340 0.002 0.000 0.219 185 R C 1.334 177.638 176.300 0.007 0.000 1.080 185 R CA 1.146 57.255 56.100 0.015 0.000 0.995 185 R CB -0.941 29.369 30.300 0.016 0.000 0.875 185 R HN 0.066 nan 8.270 nan 0.000 0.462 186 D N -0.562 119.838 120.400 -0.001 0.000 2.348 186 D HA -0.028 4.613 4.640 0.002 0.000 0.216 186 D C -0.227 176.061 176.300 -0.020 0.000 0.970 186 D CA 0.510 54.507 54.000 -0.005 0.000 0.889 186 D CB 0.240 41.036 40.800 -0.007 0.000 0.912 186 D HN -0.000 nan 8.370 nan 0.000 0.524 187 V N 1.433 121.329 119.914 -0.029 0.000 2.461 187 V HA 0.153 4.275 4.120 0.002 0.000 0.275 187 V C 0.322 176.419 176.094 0.005 0.000 1.047 187 V CA -0.578 61.704 62.300 -0.030 0.000 0.955 187 V CB 1.064 32.859 31.823 -0.046 0.000 0.988 187 V HN -0.041 nan 8.190 nan 0.000 0.471 188 N N 2.270 120.988 118.700 0.031 0.000 2.370 188 N HA 0.835 5.576 4.740 0.002 0.000 0.303 188 N C -0.707 174.869 175.510 0.110 0.000 1.103 188 N CA -0.240 52.846 53.050 0.060 0.000 0.848 188 N CB 1.748 40.287 38.487 0.087 0.000 1.235 188 N HN 0.906 nan 8.380 nan 0.000 0.496 189 A N 1.606 124.487 122.820 0.102 0.000 2.597 189 A HA 0.378 4.699 4.320 0.002 0.000 0.292 189 A C -1.991 175.627 177.584 0.056 0.000 1.057 189 A CA -0.598 51.542 52.037 0.171 0.000 0.674 189 A CB 1.144 20.209 19.000 0.108 0.000 1.278 189 A HN 0.756 nan 8.150 nan 0.000 0.416 190 H N 0.345 119.434 119.070 0.032 0.000 2.609 190 H HA 0.592 5.149 4.556 0.002 0.000 0.344 190 H C -1.331 173.966 175.328 -0.052 0.000 1.040 190 H CA -0.303 55.730 56.048 -0.025 0.000 1.216 190 H CB 1.746 31.452 29.762 -0.093 0.000 1.529 190 H HN 0.494 nan 8.280 nan 0.000 0.519 191 I N 4.108 124.685 120.570 0.012 0.000 2.447 191 I HA 0.238 4.409 4.170 0.002 0.000 0.287 191 I C 0.044 176.146 176.117 -0.025 0.000 1.023 191 I CA -0.885 60.400 61.300 -0.026 0.000 1.083 191 I CB 1.851 39.828 38.000 -0.039 0.000 1.245 191 I HN 0.291 nan 8.210 nan 0.000 0.434 192 V N 2.311 122.198 119.914 -0.045 0.000 3.164 192 V HA 1.019 5.140 4.120 0.002 0.000 0.313 192 V C 0.542 176.501 176.094 -0.226 0.000 1.188 192 V CA 0.370 62.631 62.300 -0.064 0.000 1.058 192 V CB 1.157 32.989 31.823 0.015 0.000 1.110 192 V HN 0.967 nan 8.190 nan 0.000 0.453 193 G N 0.272 108.815 108.800 -0.428 0.000 5.219 193 G HA2 0.204 4.166 3.960 0.002 0.000 0.267 193 G HA3 0.204 4.166 3.960 0.002 0.000 0.267 193 G C 0.395 174.993 174.900 -0.504 0.000 1.495 193 G CA 0.517 45.048 45.100 -0.949 0.000 0.988 193 G HN 2.558 nan 8.290 nan 0.000 0.707 194 A N -0.962 121.680 122.820 -0.295 0.000 2.594 194 A HA 0.686 5.008 4.320 0.002 0.000 0.291 194 A C -0.850 176.711 177.584 -0.038 0.000 1.105 194 A CA 0.497 52.449 52.037 -0.142 0.000 0.694 194 A CB 1.272 20.181 19.000 -0.150 0.000 1.291 194 A HN 1.716 nan 8.150 nan 0.000 0.410 195 H N -0.045 118.979 119.070 -0.076 0.000 2.690 195 H HA 0.571 5.129 4.556 0.003 0.000 0.314 195 H C 0.613 175.921 175.328 -0.035 0.000 1.069 195 H CA 1.286 57.310 56.048 -0.040 0.000 1.436 195 H CB 0.611 30.364 29.762 -0.014 0.000 1.462 195 H HN 1.788 nan 8.280 nan 0.000 0.511 196 G N 3.891 112.451 108.800 -0.399 0.000 2.315 196 G HA2 -0.218 3.744 3.960 0.002 0.000 0.296 196 G HA3 -0.218 3.744 3.960 0.002 0.000 0.296 196 G C 0.171 174.973 174.900 -0.162 0.000 1.289 196 G CA -0.291 44.627 45.100 -0.304 0.000 0.996 196 G HN 0.536 nan 8.290 nan 0.000 0.487 197 N N 0.044 118.674 118.700 -0.117 0.000 2.381 197 N HA -0.016 4.725 4.740 0.002 0.000 0.182 197 N C 1.593 177.066 175.510 -0.063 0.000 1.025 197 N CA 0.888 53.898 53.050 -0.066 0.000 0.888 197 N CB 0.016 38.474 38.487 -0.049 0.000 0.965 197 N HN 0.376 nan 8.380 nan 0.000 0.438 198 K N 1.043 121.392 120.400 -0.084 0.000 2.469 198 K HA 0.129 4.450 4.320 0.002 0.000 0.201 198 K C 0.609 177.145 176.600 -0.107 0.000 1.028 198 K CA -0.169 56.066 56.287 -0.087 0.000 1.170 198 K CB -0.524 31.918 32.500 -0.098 0.000 0.874 198 K HN 0.444 nan 8.250 nan 0.000 0.507 199 M N -0.619 118.922 119.600 -0.099 0.000 2.250 199 M HA 0.055 4.536 4.480 0.002 0.000 0.337 199 M C -0.060 176.178 176.300 -0.104 0.000 1.161 199 M CA 0.293 55.533 55.300 -0.100 0.000 1.088 199 M CB 0.205 32.769 32.600 -0.061 0.000 1.639 199 M HN -0.337 nan 8.290 nan 0.000 0.447 200 V N 5.050 124.893 119.914 -0.117 0.000 2.318 200 V HA 0.294 4.415 4.120 0.002 0.000 0.271 200 V C -0.230 175.799 176.094 -0.107 0.000 1.030 200 V CA -0.611 61.631 62.300 -0.095 0.000 0.844 200 V CB 0.655 32.437 31.823 -0.070 0.000 1.015 200 V HN 0.681 nan 8.190 nan 0.000 0.460 201 L N 6.469 127.584 121.223 -0.180 0.000 2.278 201 L HA 0.396 4.737 4.340 0.002 0.000 0.287 201 L C 0.032 176.759 176.870 -0.238 0.000 1.072 201 L CA 0.318 54.963 54.840 -0.324 0.000 0.819 201 L CB 0.932 42.540 42.059 -0.752 0.000 1.176 201 L HN 0.484 nan 8.230 nan 0.000 0.435 202 L N 4.736 125.916 121.223 -0.072 0.000 2.315 202 L HA 0.252 4.594 4.340 0.002 0.000 0.278 202 L C 1.592 178.577 176.870 0.192 0.000 1.088 202 L CA -0.299 54.606 54.840 0.109 0.000 0.899 202 L CB 0.383 42.562 42.059 0.201 0.000 1.277 202 L HN 0.683 nan 8.230 nan 0.000 0.431 203 K N 2.436 122.974 120.400 0.231 0.000 2.113 203 K HA -0.232 4.089 4.320 0.002 0.000 0.208 203 K C 2.025 178.756 176.600 0.218 0.000 1.047 203 K CA 1.645 58.144 56.287 0.352 0.000 0.928 203 K CB 0.093 32.833 32.500 0.401 0.000 0.716 203 K HN 0.466 nan 8.250 nan 0.000 0.446 204 R N -0.717 119.874 120.500 0.151 0.000 2.189 204 R HA -0.117 4.224 4.340 0.002 0.000 0.223 204 R C 0.673 176.900 176.300 -0.122 0.000 1.092 204 R CA 1.246 57.338 56.100 -0.012 0.000 0.989 204 R CB 0.021 30.259 30.300 -0.104 0.000 0.876 204 R HN 0.286 nan 8.270 nan 0.000 0.457 205 Y N -0.191 120.139 120.300 0.050 0.000 2.625 205 Y HA 0.293 4.844 4.550 0.001 0.000 0.285 205 Y C -0.178 175.780 175.900 0.097 0.000 1.168 205 Y CA -0.388 57.723 58.100 0.019 0.000 1.250 205 Y CB 0.423 38.827 38.460 -0.093 0.000 1.130 205 Y HN -0.079 nan 8.280 nan 0.000 0.526 206 I N 1.111 121.804 120.570 0.205 0.000 2.353 206 I HA 0.313 4.484 4.170 0.002 0.000 0.293 206 I C 0.157 176.341 176.117 0.111 0.000 0.992 206 I CA -0.436 60.968 61.300 0.174 0.000 1.268 206 I CB 1.406 39.509 38.000 0.173 0.000 1.387 206 I HN 0.066 nan 8.210 nan 0.000 0.478 207 T N 1.858 116.465 114.554 0.089 0.000 2.906 207 T HA 0.601 4.952 4.350 0.002 0.000 0.295 207 T C 0.041 174.730 174.700 -0.018 0.000 1.075 207 T CA -0.628 61.504 62.100 0.053 0.000 1.005 207 T CB 2.362 71.279 68.868 0.081 0.000 1.136 207 T HN 0.219 nan 8.240 nan 0.000 0.498 208 V N -0.037 119.836 119.914 -0.068 0.000 3.431 208 V HA 0.241 4.362 4.120 0.002 0.000 0.255 208 V C -1.478 174.606 176.094 -0.018 0.000 1.403 208 V CA -0.380 61.820 62.300 -0.168 0.000 1.101 208 V CB -0.797 30.647 31.823 -0.632 0.000 0.891 208 V HN 0.681 nan 8.190 nan 0.000 0.446 209 P HA -0.046 nan 4.420 nan 0.000 0.314 209 P C 0.859 178.273 177.300 0.190 0.000 1.376 209 P CA 0.507 63.676 63.100 0.115 0.000 0.821 209 P CB 0.047 31.789 31.700 0.069 0.000 1.691 210 Q N -1.075 118.807 119.800 0.136 0.000 1.953 210 Q HA -0.380 3.962 4.340 0.002 0.000 0.150 210 Q C 1.491 177.552 176.000 0.102 0.000 1.568 210 Q CA 2.701 58.562 55.803 0.097 0.000 1.370 210 Q CB -1.819 26.951 28.738 0.053 0.000 1.438 210 Q HN 0.603 nan 8.270 nan 0.000 0.795 211 E N -1.291 118.984 120.200 0.124 0.000 2.077 211 E HA -0.154 4.197 4.350 0.002 0.000 0.193 211 E C 1.574 178.150 176.600 -0.041 0.000 0.989 211 E CA 1.414 57.824 56.400 0.016 0.000 0.800 211 E CB -0.289 29.381 29.700 -0.049 0.000 0.746 211 E HN 0.532 nan 8.360 nan 0.000 0.452 212 F N 0.747 120.699 119.950 0.003 0.000 2.325 212 F HA -0.057 4.471 4.527 0.002 0.000 0.299 212 F C 2.164 177.961 175.800 -0.005 0.000 1.090 212 F CA 0.670 58.670 58.000 0.000 0.000 1.392 212 F CB -0.206 38.796 39.000 0.004 0.000 1.053 212 F HN -0.038 nan 8.300 nan 0.000 0.521 213 I N -0.048 120.621 120.570 0.165 0.000 2.233 213 I HA -0.279 3.892 4.170 0.002 0.000 0.243 213 I C 1.913 178.053 176.117 0.038 0.000 1.093 213 I CA 0.969 62.317 61.300 0.079 0.000 1.380 213 I CB -0.482 37.552 38.000 0.057 0.000 1.067 213 I HN 0.077 nan 8.210 nan 0.000 0.413 214 N N 1.121 119.835 118.700 0.023 0.000 2.205 214 N HA -0.160 4.581 4.740 0.002 0.000 0.186 214 N C 1.282 176.781 175.510 -0.018 0.000 1.015 214 N CA 1.103 54.151 53.050 -0.003 0.000 0.862 214 N CB -0.551 37.927 38.487 -0.014 0.000 0.986 214 N HN 0.351 nan 8.380 nan 0.000 0.429 215 N N 1.010 119.691 118.700 -0.031 0.000 2.398 215 N HA 0.034 4.775 4.740 0.002 0.000 0.188 215 N C -0.228 175.273 175.510 -0.014 0.000 1.122 215 N CA 0.183 53.206 53.050 -0.045 0.000 0.866 215 N CB 0.359 38.782 38.487 -0.106 0.000 0.970 215 N HN 0.232 nan 8.380 nan 0.000 0.462 219 I N 0.855 121.473 120.570 0.079 0.000 2.722 219 I HA 0.432 4.604 4.170 0.002 0.000 0.292 219 I C -0.425 175.704 176.117 0.020 0.000 1.267 219 I CA -0.219 61.104 61.300 0.038 0.000 1.036 219 I CB 2.205 40.222 38.000 0.030 0.000 1.281 219 I HN 0.110 nan 8.210 nan 0.000 0.423 220 S N 4.149 119.845 115.700 -0.007 0.000 2.672 220 S HA 0.338 4.809 4.470 0.002 0.000 0.276 220 S C 0.590 175.162 174.600 -0.046 0.000 1.207 220 S CA -0.565 57.624 58.200 -0.018 0.000 1.002 220 S CB 1.593 64.781 63.200 -0.020 0.000 0.998 220 S HN 0.689 nan 8.310 nan 0.000 0.542 221 D N 1.419 121.792 120.400 -0.045 0.000 2.149 221 D HA -0.121 4.520 4.640 0.002 0.000 0.198 221 D C 2.096 178.335 176.300 -0.101 0.000 0.990 221 D CA 1.783 55.739 54.000 -0.074 0.000 0.839 221 D CB -0.493 40.280 40.800 -0.044 0.000 0.948 221 D HN 0.727 nan 8.370 nan 0.000 0.460 222 A N 1.023 123.801 122.820 -0.070 0.000 1.929 222 A HA -0.109 4.213 4.320 0.002 0.000 0.216 222 A C 1.363 178.896 177.584 -0.084 0.000 1.176 222 A CA 0.704 52.700 52.037 -0.067 0.000 0.628 222 A CB -0.193 18.782 19.000 -0.041 0.000 0.816 222 A HN 0.170 nan 8.150 nan 0.000 0.444 226 E N 0.584 120.545 120.200 -0.398 0.000 2.097 226 E HA -0.205 4.146 4.350 0.002 0.000 0.196 226 E C 1.789 178.340 176.600 -0.081 0.000 1.000 226 E CA 1.606 57.867 56.400 -0.231 0.000 0.804 226 E CB -0.009 29.630 29.700 -0.103 0.000 0.740 226 E HN 0.627 nan 8.360 nan 0.000 0.454 227 A N 0.962 123.734 122.820 -0.081 0.000 1.929 227 A HA -0.114 4.208 4.320 0.002 0.000 0.216 227 A C 2.141 179.715 177.584 -0.017 0.000 1.176 227 A CA 0.761 52.775 52.037 -0.038 0.000 0.628 227 A CB -0.434 18.534 19.000 -0.054 0.000 0.816 227 A HN 0.124 nan 8.150 nan 0.000 0.444 228 I N -1.169 119.387 120.570 -0.024 0.000 2.226 228 I HA -0.227 3.944 4.170 0.002 0.000 0.245 228 I C 2.180 178.462 176.117 0.275 0.000 1.100 228 I CA 1.024 62.366 61.300 0.070 0.000 1.374 228 I CB -0.321 37.733 38.000 0.090 0.000 1.057 228 I HN 0.244 nan 8.210 nan 0.000 0.413 229 F N 1.229 121.216 119.950 0.062 0.000 2.095 229 F HA -0.239 4.288 4.527 0.001 0.000 0.298 229 F C 2.399 178.234 175.800 0.058 0.000 1.104 229 F CA 1.259 59.301 58.000 0.070 0.000 1.232 229 F CB -1.258 37.775 39.000 0.055 0.000 0.987 229 F HN 0.152 nan 8.300 nan 0.000 0.475 230 D N -0.438 120.101 120.400 0.232 0.000 2.117 230 D HA -0.153 4.488 4.640 0.002 0.000 0.197 230 D C 2.435 178.791 176.300 0.094 0.000 0.987 230 D CA 0.860 54.935 54.000 0.126 0.000 0.829 230 D CB -0.418 40.428 40.800 0.077 0.000 0.961 230 D HN 0.165 nan 8.370 nan 0.000 0.460 231 R N 0.171 120.713 120.500 0.069 0.000 2.091 231 R HA -0.119 4.222 4.340 0.002 0.000 0.238 231 R C 2.016 178.406 176.300 0.150 0.000 1.136 231 R CA 1.610 57.720 56.100 0.016 0.000 0.959 231 R CB -0.221 29.962 30.300 -0.196 0.000 0.856 231 R HN 0.107 nan 8.270 nan 0.000 0.437 232 T N 0.312 115.019 114.554 0.255 0.000 2.708 232 T HA -0.108 4.243 4.350 0.002 0.000 0.266 232 T C 1.838 176.637 174.700 0.164 0.000 1.037 232 T CA 1.516 63.788 62.100 0.287 0.000 1.146 232 T CB -0.162 68.861 68.868 0.258 0.000 0.865 232 T HN 0.038 nan 8.240 nan 0.000 0.435 233 V N 2.500 122.484 119.914 0.117 0.000 2.343 233 V HA -0.128 3.993 4.120 0.002 0.000 0.247 233 V C 1.927 178.068 176.094 0.079 0.000 1.051 233 V CA 1.429 63.772 62.300 0.072 0.000 1.036 233 V CB -0.464 31.389 31.823 0.050 0.000 0.654 233 V HN 0.489 nan 8.190 nan 0.000 0.451 234 N N -0.550 118.201 118.700 0.084 0.000 2.314 234 N HA 0.007 4.748 4.740 0.002 0.000 0.200 234 N C 1.559 177.109 175.510 0.066 0.000 1.135 234 N CA 0.461 53.555 53.050 0.074 0.000 0.835 234 N CB 0.460 38.978 38.487 0.052 0.000 0.989 234 N HN 0.422 nan 8.380 nan 0.000 0.478 235 T N 0.910 115.521 114.554 0.096 0.000 2.684 235 T HA -0.137 4.214 4.350 0.002 0.000 0.267 235 T C 2.043 176.750 174.700 0.011 0.000 1.036 235 T CA 1.534 63.690 62.100 0.093 0.000 1.148 235 T CB -0.089 68.881 68.868 0.170 0.000 0.863 235 T HN 0.353 nan 8.240 nan 0.000 0.436 236 A N 1.198 124.014 122.820 -0.006 0.000 1.908 236 A HA -0.081 4.240 4.320 0.002 0.000 0.218 236 A C 2.249 179.654 177.584 -0.299 0.000 1.181 236 A CA 1.550 53.493 52.037 -0.156 0.000 0.627 236 A CB -0.905 18.017 19.000 -0.130 0.000 0.818 236 A HN 0.420 nan 8.150 nan 0.000 0.445 237 L N 0.066 121.195 121.223 -0.156 0.000 2.046 237 L HA -0.167 4.174 4.340 0.002 0.000 0.208 237 L C 2.329 179.133 176.870 -0.110 0.000 1.077 237 L CA 2.693 57.461 54.840 -0.119 0.000 0.747 237 L CB -0.599 41.487 42.059 0.046 0.000 0.896 237 L HN 0.632 nan 8.230 nan 0.000 0.432 238 E N -0.461 119.699 120.200 -0.066 0.000 2.077 238 E HA -0.245 4.106 4.350 0.002 0.000 0.193 238 E C 2.205 178.754 176.600 -0.084 0.000 0.989 238 E CA 1.773 58.139 56.400 -0.056 0.000 0.800 238 E CB -0.205 29.481 29.700 -0.023 0.000 0.746 238 E HN 0.647 nan 8.360 nan 0.000 0.452 239 I N 0.246 120.753 120.570 -0.104 0.000 2.233 239 I HA -0.228 3.943 4.170 0.002 0.000 0.243 239 I C 2.386 178.412 176.117 -0.152 0.000 1.093 239 I CA 0.524 61.755 61.300 -0.114 0.000 1.380 239 I CB -0.151 37.779 38.000 -0.116 0.000 1.067 239 I HN 0.043 nan 8.210 nan 0.000 0.413 240 V N 1.375 121.153 119.914 -0.227 0.000 2.282 240 V HA -0.314 3.807 4.120 0.002 0.000 0.249 240 V C 1.957 177.919 176.094 -0.220 0.000 1.057 240 V CA 2.062 64.212 62.300 -0.249 0.000 1.032 240 V CB -0.867 30.725 31.823 -0.385 0.000 0.645 240 V HN 0.473 nan 8.190 nan 0.000 0.447 241 N N -0.231 118.354 118.700 -0.192 0.000 2.512 241 N HA 0.019 4.760 4.740 0.002 0.000 0.183 241 N C 1.232 176.602 175.510 -0.233 0.000 1.073 241 N CA 0.748 53.676 53.050 -0.203 0.000 0.911 241 N CB -0.169 38.244 38.487 -0.123 0.000 0.964 241 N HN 0.439 nan 8.380 nan 0.000 0.447 242 L N -0.275 120.847 121.223 -0.169 0.000 2.653 242 L HA 0.153 4.494 4.340 0.002 0.000 0.231 242 L C -0.151 176.691 176.870 -0.046 0.000 1.153 242 L CA 0.002 54.784 54.840 -0.098 0.000 0.933 242 L CB -0.276 41.757 42.059 -0.044 0.000 1.175 242 L HN 0.218 nan 8.230 nan 0.000 0.473 243 H N -0.969 118.084 119.070 -0.029 0.000 2.931 243 H HA -0.107 4.450 4.556 0.002 0.000 0.290 243 H C 0.108 175.428 175.328 -0.014 0.000 1.264 243 H CA 0.536 56.573 56.048 -0.019 0.000 1.140 243 H CB -1.231 28.525 29.762 -0.010 0.000 1.343 243 H HN 0.522 nan 8.280 nan 0.000 0.403 244 A N -0.502 122.331 122.820 0.021 0.000 2.548 244 A HA 0.881 5.203 4.320 0.002 0.000 0.282 244 A C -0.518 177.066 177.584 -0.000 0.000 1.288 244 A CA 0.173 52.228 52.037 0.030 0.000 0.748 244 A CB 1.619 20.622 19.000 0.005 0.000 1.339 244 A HN 0.369 nan 8.150 nan 0.000 0.475 245 S N 0.565 116.292 115.700 0.044 0.000 2.546 245 S HA 0.652 5.123 4.470 0.002 0.000 0.272 245 S C -3.210 171.417 174.600 0.044 0.000 1.140 245 S CA -1.117 57.114 58.200 0.050 0.000 0.920 245 S CB 1.563 64.858 63.200 0.159 0.000 1.083 245 S HN 0.493 nan 8.310 nan 0.000 0.476 246 P HA 0.309 nan 4.420 nan 0.000 0.280 246 P C -0.571 176.779 177.300 0.084 0.000 1.300 246 P CA -0.265 62.798 63.100 -0.062 0.000 0.785 246 P CB -0.372 31.293 31.700 -0.059 0.000 0.874 247 Y N 0.325 120.608 120.300 -0.028 0.000 2.491 247 Y HA 0.206 4.756 4.550 0.001 0.000 0.276 247 Y C 1.270 177.158 175.900 -0.020 0.000 1.041 247 Y CA -0.336 57.755 58.100 -0.016 0.000 1.191 247 Y CB -0.595 37.858 38.460 -0.011 0.000 1.365 247 Y HN -0.064 nan 8.280 nan 0.000 0.566 248 V N 1.539 121.283 119.914 -0.283 0.000 2.283 248 V HA -0.166 3.955 4.120 0.002 0.000 0.243 248 V C 2.755 178.797 176.094 -0.087 0.000 1.039 248 V CA 2.308 64.514 62.300 -0.155 0.000 1.016 248 V CB -1.043 30.635 31.823 -0.242 0.000 0.650 248 V HN 0.541 nan 8.190 nan 0.000 0.449 249 A N 0.565 123.316 122.820 -0.114 0.000 1.902 249 A HA -0.090 4.231 4.320 0.002 0.000 0.217 249 A C 0.557 178.113 177.584 -0.047 0.000 1.181 249 A CA 1.903 53.887 52.037 -0.087 0.000 0.623 249 A CB -1.916 17.018 19.000 -0.110 0.000 0.818 249 A HN 0.535 nan 8.150 nan 0.000 0.443 250 P HA -0.207 nan 4.420 nan 0.000 0.215 250 P C 1.780 179.085 177.300 0.008 0.000 1.157 250 P CA 2.213 65.312 63.100 -0.002 0.000 0.874 250 P CB -0.173 31.548 31.700 0.035 0.000 0.790 251 A N -0.129 122.709 122.820 0.029 0.000 1.883 251 A HA -0.145 4.177 4.320 0.002 0.000 0.217 251 A C 2.366 179.960 177.584 0.015 0.000 1.186 251 A CA 2.360 54.417 52.037 0.034 0.000 0.624 251 A CB -1.643 17.392 19.000 0.059 0.000 0.822 251 A HN 0.209 nan 8.150 nan 0.000 0.444 252 A N -0.288 122.531 122.820 -0.001 0.000 1.933 252 A HA 0.181 4.502 4.320 0.002 0.000 0.218 252 A C 2.489 180.068 177.584 -0.009 0.000 1.175 252 A CA 2.040 54.072 52.037 -0.009 0.000 0.628 252 A CB -0.953 18.030 19.000 -0.027 0.000 0.814 252 A HN 1.037 nan 8.150 nan 0.000 0.444 253 A N 0.100 122.909 122.820 -0.018 0.000 1.877 253 A HA -0.086 4.236 4.320 0.002 0.000 0.216 253 A C 2.095 179.678 177.584 -0.002 0.000 1.186 253 A CA 1.552 53.578 52.037 -0.019 0.000 0.620 253 A CB -0.641 18.336 19.000 -0.038 0.000 0.822 253 A HN 0.486 nan 8.150 nan 0.000 0.443 254 I N 0.069 120.641 120.570 0.003 0.000 2.226 254 I HA -0.236 3.935 4.170 0.002 0.000 0.245 254 I C 2.050 178.191 176.117 0.039 0.000 1.100 254 I CA 0.889 62.202 61.300 0.021 0.000 1.374 254 I CB -0.263 37.749 38.000 0.020 0.000 1.057 254 I HN 0.242 nan 8.210 nan 0.000 0.413 255 I N 0.569 121.158 120.570 0.032 0.000 2.394 255 I HA -0.242 3.929 4.170 0.002 0.000 0.251 255 I C 2.509 178.649 176.117 0.037 0.000 1.136 255 I CA 1.415 62.738 61.300 0.039 0.000 1.425 255 I CB -1.250 36.769 38.000 0.032 0.000 1.079 255 I HN 0.396 nan 8.210 nan 0.000 0.425 256 E N 0.970 121.185 120.200 0.025 0.000 2.085 256 E HA -0.240 4.111 4.350 0.002 0.000 0.194 256 E C 2.337 178.959 176.600 0.036 0.000 0.994 256 E CA 1.412 57.825 56.400 0.022 0.000 0.801 256 E CB 0.009 29.714 29.700 0.008 0.000 0.743 256 E HN 0.377 nan 8.360 nan 0.000 0.453 257 M N 0.251 119.881 119.600 0.050 0.000 2.086 257 M HA -0.143 4.338 4.480 0.002 0.000 0.261 257 M C 2.452 178.819 176.300 0.113 0.000 1.067 257 M CA 1.801 57.151 55.300 0.083 0.000 1.116 257 M CB -0.177 32.483 32.600 0.101 0.000 1.348 257 M HN 0.208 nan 8.290 nan 0.000 0.407 258 A N -0.298 122.594 122.820 0.121 0.000 1.930 258 A HA -0.190 4.131 4.320 0.002 0.000 0.217 258 A C 2.044 179.702 177.584 0.123 0.000 1.175 258 A CA 1.802 53.931 52.037 0.153 0.000 0.627 258 A CB -0.772 18.311 19.000 0.138 0.000 0.815 258 A HN 0.584 nan 8.150 nan 0.000 0.443 259 E N -0.364 119.880 120.200 0.073 0.000 2.106 259 E HA -0.158 4.193 4.350 0.002 0.000 0.192 259 E C 2.130 178.739 176.600 0.015 0.000 0.984 259 E CA 1.169 57.594 56.400 0.041 0.000 0.806 259 E CB -0.166 29.550 29.700 0.026 0.000 0.750 259 E HN 0.519 nan 8.360 nan 0.000 0.458 260 S N -0.688 115.023 115.700 0.019 0.000 2.370 260 S HA -0.217 4.254 4.470 0.002 0.000 0.226 260 S C 1.752 176.323 174.600 -0.047 0.000 1.033 260 S CA 1.370 59.564 58.200 -0.009 0.000 1.011 260 S CB -0.481 62.723 63.200 0.006 0.000 0.852 260 S HN 0.537 nan 8.310 nan 0.000 0.457 261 Y N 1.766 121.960 120.300 -0.176 0.000 2.089 261 Y HA -0.075 4.476 4.550 0.002 0.000 0.282 261 Y C 1.961 177.746 175.900 -0.191 0.000 1.139 261 Y CA 1.907 59.824 58.100 -0.305 0.000 1.123 261 Y CB -0.585 37.509 38.460 -0.609 0.000 0.980 261 Y HN 0.228 nan 8.280 nan 0.000 0.493 262 L N 0.063 121.193 121.223 -0.155 0.000 2.131 262 L HA -0.198 4.143 4.340 0.002 0.000 0.210 262 L C 1.937 178.692 176.870 -0.191 0.000 1.092 262 L CA 1.668 56.399 54.840 -0.181 0.000 0.759 262 L CB -0.369 41.692 42.059 0.003 0.000 0.903 262 L HN 0.164 nan 8.230 nan 0.000 0.435 263 K N -0.875 119.442 120.400 -0.137 0.000 2.358 263 K HA 0.016 4.338 4.320 0.002 0.000 0.197 263 K C -0.097 176.432 176.600 -0.119 0.000 1.025 263 K CA -0.012 56.212 56.287 -0.106 0.000 1.104 263 K CB 0.314 32.778 32.500 -0.059 0.000 0.855 263 K HN -0.006 nan 8.250 nan 0.000 0.531 264 D N 1.174 121.471 120.400 -0.172 0.000 2.689 264 D HA -0.189 4.453 4.640 0.002 0.000 0.237 264 D C 0.364 176.610 176.300 -0.090 0.000 1.148 264 D CA 0.317 54.227 54.000 -0.151 0.000 0.656 264 D CB -1.131 39.582 40.800 -0.145 0.000 1.050 264 D HN 0.232 nan 8.370 nan 0.000 0.426 265 L N 0.345 121.525 121.223 -0.071 0.000 2.217 265 L HA -0.021 4.320 4.340 0.002 0.000 0.211 265 L C 1.648 178.499 176.870 -0.032 0.000 1.107 265 L CA 1.107 55.922 54.840 -0.042 0.000 0.783 265 L CB -0.293 41.749 42.059 -0.029 0.000 0.919 265 L HN 0.251 nan 8.230 nan 0.000 0.442 266 K N 0.192 120.571 120.400 -0.035 0.000 3.117 266 K HA -0.180 4.141 4.320 0.002 0.000 0.269 266 K C -0.174 176.424 176.600 -0.003 0.000 1.098 266 K CA 0.559 56.835 56.287 -0.019 0.000 0.785 266 K CB -1.517 30.972 32.500 -0.018 0.000 1.242 266 K HN 0.338 nan 8.250 nan 0.000 0.491 267 K N 0.774 121.173 120.400 -0.001 0.000 2.355 267 K HA 0.189 4.510 4.320 0.002 0.000 0.270 267 K C 0.392 177.001 176.600 0.015 0.000 1.003 267 K CA -0.285 56.006 56.287 0.007 0.000 0.957 267 K CB 0.926 33.429 32.500 0.005 0.000 0.939 267 K HN -0.077 nan 8.250 nan 0.000 0.482 268 V N 5.164 125.089 119.914 0.019 0.000 2.408 268 V HA 0.244 4.365 4.120 0.002 0.000 0.267 268 V C -0.093 176.005 176.094 0.007 0.000 1.047 268 V CA -0.283 62.032 62.300 0.025 0.000 0.937 268 V CB -0.084 31.765 31.823 0.043 0.000 0.999 268 V HN 0.515 nan 8.190 nan 0.000 0.472 269 L N 5.901 127.129 121.223 0.009 0.000 2.464 269 L HA 0.577 4.918 4.340 0.002 0.000 0.266 269 L C -0.597 176.270 176.870 -0.004 0.000 0.965 269 L CA -0.563 54.272 54.840 -0.008 0.000 0.833 269 L CB 2.606 44.671 42.059 0.011 0.000 1.296 269 L HN 0.442 nan 8.230 nan 0.000 0.405 270 I N 2.284 122.831 120.570 -0.037 0.000 2.379 270 I HA 0.291 4.462 4.170 0.002 0.000 0.290 270 I C -0.393 175.724 176.117 -0.001 0.000 1.063 270 I CA 0.007 61.295 61.300 -0.020 0.000 1.351 270 I CB 0.542 38.506 38.000 -0.060 0.000 1.410 270 I HN 0.552 nan 8.210 nan 0.000 0.505 271 C N 3.348 122.665 119.300 0.028 0.000 3.080 271 C HA 0.415 4.876 4.460 0.002 0.000 0.307 271 C C 0.391 175.416 174.990 0.059 0.000 1.311 271 C CA -0.795 58.245 59.018 0.037 0.000 1.533 271 C CB 1.930 29.706 27.740 0.059 0.000 1.970 271 C HN 0.708 nan 8.230 nan 0.000 0.467 272 S N 0.811 116.558 115.700 0.077 0.000 2.499 272 S HA 0.595 5.066 4.470 0.002 0.000 0.275 272 S C -0.311 174.418 174.600 0.216 0.000 1.257 272 S CA 0.294 58.580 58.200 0.143 0.000 1.050 272 S CB 0.194 63.486 63.200 0.153 0.000 0.937 272 S HN 0.862 nan 8.310 nan 0.000 0.490 273 T N 4.205 118.822 114.554 0.105 0.000 2.894 273 T HA 0.393 4.744 4.350 0.002 0.000 0.309 273 T C -1.169 173.075 174.700 -0.759 0.000 1.208 273 T CA -0.718 61.254 62.100 -0.213 0.000 1.016 273 T CB 0.871 69.678 68.868 -0.101 0.000 1.192 273 T HN 0.578 nan 8.240 nan 0.000 0.491 274 L N 4.580 124.940 121.223 -1.439 0.000 2.584 274 L HA 0.395 4.736 4.340 0.002 0.000 0.272 274 L C -0.690 175.938 176.870 -0.403 0.000 1.195 274 L CA 0.490 54.639 54.840 -1.152 0.000 0.920 274 L CB -0.319 41.215 42.059 -0.875 0.000 1.173 274 L HN 0.537 nan 8.230 nan 0.000 0.489 275 L N 6.199 127.303 121.223 -0.198 0.000 2.305 275 L HA 0.330 4.672 4.340 0.002 0.000 0.281 275 L C 0.410 177.275 176.870 -0.008 0.000 1.085 275 L CA -0.131 54.696 54.840 -0.021 0.000 0.813 275 L CB 0.642 42.777 42.059 0.127 0.000 1.157 275 L HN 0.658 nan 8.230 nan 0.000 0.436 276 E N 2.318 122.511 120.200 -0.011 0.000 3.646 276 E HA 0.299 4.650 4.350 0.002 0.000 0.211 276 E C 0.705 177.299 176.600 -0.009 0.000 1.034 276 E CA 0.117 56.512 56.400 -0.009 0.000 1.341 276 E CB 1.025 30.709 29.700 -0.027 0.000 1.202 276 E HN 0.993 nan 8.360 nan 0.000 0.447 277 G N 0.877 109.684 108.800 0.011 0.000 2.284 277 G HA2 -0.242 3.719 3.960 0.002 0.000 0.201 277 G HA3 -0.242 3.719 3.960 0.002 0.000 0.201 277 G C 0.229 175.099 174.900 -0.050 0.000 0.998 277 G CA -0.715 44.377 45.100 -0.014 0.000 0.651 277 G HN 0.256 nan 8.290 nan 0.000 0.489 278 Q N -0.359 119.391 119.800 -0.084 0.000 2.330 278 Q HA 0.521 4.862 4.340 0.002 0.000 0.279 278 Q C 0.627 176.514 176.000 -0.187 0.000 1.024 278 Q CA 0.316 55.946 55.803 -0.289 0.000 0.900 278 Q CB -0.039 28.468 28.738 -0.386 0.000 1.221 278 Q HN 0.662 nan 8.270 nan 0.000 0.396 279 Y N 0.170 120.375 120.300 -0.160 0.000 4.753 279 Y HA -0.296 4.256 4.550 0.003 0.000 0.232 279 Y C 1.250 177.149 175.900 -0.001 0.000 1.029 279 Y CA 1.125 59.086 58.100 -0.232 0.000 1.996 279 Y CB -1.989 36.025 38.460 -0.744 0.000 1.602 279 Y HN 0.973 nan 8.280 nan 0.000 0.621 280 G N -1.677 107.164 108.800 0.068 0.000 2.176 280 G HA2 -0.293 3.668 3.960 0.002 0.000 0.253 280 G HA3 -0.293 3.668 3.960 0.002 0.000 0.253 280 G C -0.105 174.750 174.900 -0.076 0.000 0.979 280 G CA 0.206 45.303 45.100 -0.004 0.000 0.641 280 G HN 0.678 nan 8.290 nan 0.000 0.530 281 H N 0.388 119.507 119.070 0.081 0.000 2.469 281 H HA 0.675 5.231 4.556 0.001 0.000 0.342 281 H C -0.493 174.883 175.328 0.080 0.000 1.115 281 H CA 0.213 56.330 56.048 0.114 0.000 1.204 281 H CB 1.955 31.847 29.762 0.216 0.000 1.492 281 H HN 0.208 nan 8.280 nan 0.000 0.499 282 S N 2.160 117.951 115.700 0.152 0.000 2.634 282 S HA 0.258 4.729 4.470 0.002 0.000 0.296 282 S C -0.804 173.866 174.600 0.117 0.000 1.104 282 S CA -0.878 57.383 58.200 0.102 0.000 0.920 282 S CB 2.018 65.247 63.200 0.049 0.000 1.111 282 S HN 0.754 nan 8.310 nan 0.000 0.493 286 F N 3.387 123.364 119.950 0.044 0.000 2.422 286 F HA 0.864 5.392 4.527 0.001 0.000 0.333 286 F C 0.822 176.623 175.800 0.002 0.000 1.095 286 F CA -0.187 57.828 58.000 0.025 0.000 1.038 286 F CB 1.870 40.871 39.000 0.001 0.000 1.156 286 F HN 0.472 nan 8.300 nan 0.000 0.483 287 G N 0.442 109.331 108.800 0.149 0.000 2.692 287 G HA2 0.513 4.475 3.960 0.002 0.000 0.291 287 G HA3 0.513 4.475 3.960 0.002 0.000 0.291 287 G C -1.101 173.835 174.900 0.060 0.000 1.423 287 G CA -0.764 44.360 45.100 0.040 0.000 0.843 287 G HN 0.850 nan 8.290 nan 0.000 0.486 288 G N -0.741 108.050 108.800 -0.016 0.000 2.370 288 G HA2 0.557 4.518 3.960 0.002 0.000 0.272 288 G HA3 0.557 4.518 3.960 0.002 0.000 0.272 288 G C -0.240 174.707 174.900 0.078 0.000 1.208 288 G CA 0.482 45.594 45.100 0.021 0.000 0.856 288 G HN 0.889 nan 8.290 nan 0.000 0.500 289 T N 2.772 117.390 114.554 0.107 0.000 2.830 289 T HA 0.564 4.915 4.350 0.002 0.000 0.322 289 T C -2.990 171.780 174.700 0.117 0.000 1.501 289 T CA -0.996 61.201 62.100 0.161 0.000 1.036 289 T CB 2.247 71.294 68.868 0.298 0.000 1.379 289 T HN 0.298 nan 8.240 nan 0.000 0.493 290 P HA 0.329 nan 4.420 nan 0.000 0.267 290 P C -0.489 176.860 177.300 0.080 0.000 1.205 290 P CA -0.085 63.072 63.100 0.095 0.000 0.765 290 P CB 0.528 32.318 31.700 0.149 0.000 0.828 291 V N 1.460 121.411 119.914 0.061 0.000 3.126 291 V HA 0.626 4.748 4.120 0.002 0.000 0.314 291 V C -0.584 175.539 176.094 0.049 0.000 1.138 291 V CA -1.109 61.224 62.300 0.055 0.000 1.034 291 V CB 2.167 34.026 31.823 0.060 0.000 1.075 291 V HN 0.187 nan 8.190 nan 0.000 0.442 292 V N 2.947 122.888 119.914 0.044 0.000 2.370 292 V HA 0.485 4.606 4.120 0.002 0.000 0.283 292 V C -0.207 175.911 176.094 0.039 0.000 1.023 292 V CA -0.355 61.966 62.300 0.035 0.000 0.857 292 V CB 1.124 32.962 31.823 0.025 0.000 0.985 292 V HN 0.733 nan 8.190 nan 0.000 0.443 293 L N 5.242 126.484 121.223 0.032 0.000 2.280 293 L HA 0.847 5.188 4.340 0.002 0.000 0.287 293 L C 0.679 177.537 176.870 -0.020 0.000 1.023 293 L CA 0.019 54.873 54.840 0.023 0.000 0.819 293 L CB 1.306 43.388 42.059 0.038 0.000 1.212 293 L HN 0.794 nan 8.230 nan 0.000 0.420 294 G N 0.908 109.683 108.800 -0.041 0.000 3.166 294 G HA2 0.520 4.481 3.960 0.002 0.000 0.267 294 G HA3 0.520 4.481 3.960 0.002 0.000 0.267 294 G C 0.515 175.285 174.900 -0.217 0.000 1.256 294 G CA 0.201 45.235 45.100 -0.111 0.000 0.859 294 G HN 0.509 nan 8.290 nan 0.000 0.590 295 A N -0.430 122.230 122.820 -0.266 0.000 2.019 295 A HA 0.008 4.329 4.320 0.002 0.000 0.219 295 A C 1.603 179.072 177.584 -0.193 0.000 1.164 295 A CA 1.408 53.214 52.037 -0.386 0.000 0.644 295 A CB -0.314 18.530 19.000 -0.260 0.000 0.805 295 A HN 0.398 nan 8.150 nan 0.000 0.449 296 N N -0.190 118.481 118.700 -0.048 0.000 2.322 296 N HA 0.274 5.015 4.740 0.002 0.000 0.216 296 N C 1.046 176.646 175.510 0.150 0.000 1.144 296 N CA 0.938 54.023 53.050 0.060 0.000 0.830 296 N CB 0.329 38.838 38.487 0.037 0.000 1.034 296 N HN 0.601 nan 8.380 nan 0.000 0.484 297 G N 0.266 109.190 108.800 0.207 0.000 2.509 297 G HA2 -0.307 3.654 3.960 0.002 0.000 0.256 297 G HA3 -0.307 3.654 3.960 0.002 0.000 0.256 297 G C -0.326 174.671 174.900 0.162 0.000 1.152 297 G CA -0.225 45.005 45.100 0.218 0.000 0.951 297 G HN 0.077 nan 8.290 nan 0.000 0.559 298 V N 2.922 122.970 119.914 0.224 0.000 2.377 298 V HA 0.265 4.386 4.120 0.002 0.000 0.254 298 V C 1.040 177.184 176.094 0.083 0.000 1.060 298 V CA 0.836 63.219 62.300 0.139 0.000 1.068 298 V CB -0.098 31.795 31.823 0.116 0.000 1.113 298 V HN 0.557 nan 8.190 nan 0.000 0.484 302 V N 3.216 123.132 119.914 0.003 0.000 2.357 302 V HA 0.479 4.600 4.120 0.002 0.000 0.284 302 V C -0.281 175.810 176.094 -0.004 0.000 1.018 302 V CA -0.433 61.869 62.300 0.004 0.000 0.841 302 V CB 1.127 32.941 31.823 -0.015 0.000 0.991 302 V HN 0.578 nan 8.190 nan 0.000 0.437 303 I N 4.248 124.829 120.570 0.018 0.000 2.342 303 I HA 0.350 4.521 4.170 0.002 0.000 0.291 303 I C 0.419 176.530 176.117 -0.010 0.000 1.010 303 I CA -0.081 61.223 61.300 0.007 0.000 1.308 303 I CB 1.161 39.184 38.000 0.039 0.000 1.400 303 I HN 0.658 nan 8.210 nan 0.000 0.488 304 E N 7.544 127.679 120.200 -0.109 0.000 2.109 304 E HA 0.374 4.725 4.350 0.002 0.000 0.278 304 E C -0.963 175.543 176.600 -0.156 0.000 0.954 304 E CA -0.700 55.524 56.400 -0.294 0.000 0.779 304 E CB 0.919 30.333 29.700 -0.477 0.000 1.093 304 E HN 0.517 nan 8.360 nan 0.000 0.401 305 L N 4.144 125.364 121.223 -0.005 0.000 2.456 305 L HA 0.054 4.396 4.340 0.002 0.000 0.272 305 L C 0.658 177.555 176.870 0.046 0.000 1.189 305 L CA 0.167 55.007 54.840 -0.001 0.000 0.846 305 L CB 0.501 42.459 42.059 -0.168 0.000 1.111 305 L HN 0.588 nan 8.230 nan 0.000 0.475 306 Q N 3.832 123.691 119.800 0.098 0.000 3.184 306 Q HA 0.274 4.615 4.340 0.002 0.000 0.288 306 Q C -0.597 175.499 176.000 0.160 0.000 1.412 306 Q CA -0.160 55.697 55.803 0.090 0.000 0.991 306 Q CB 0.078 28.855 28.738 0.065 0.000 1.688 306 Q HN 0.480 nan 8.270 nan 0.000 0.554 307 L N 1.808 123.128 121.223 0.161 0.000 2.461 307 L HA 0.043 4.384 4.340 0.002 0.000 0.272 307 L C 0.815 177.759 176.870 0.123 0.000 1.197 307 L CA -0.380 54.567 54.840 0.179 0.000 0.836 307 L CB 0.059 42.211 42.059 0.154 0.000 1.105 307 L HN 0.536 nan 8.230 nan 0.000 0.477 308 N N -0.274 118.497 118.700 0.118 0.000 2.364 308 N HA 0.058 4.799 4.740 0.002 0.000 0.264 308 N C 0.722 176.278 175.510 0.077 0.000 1.263 308 N CA -0.153 52.945 53.050 0.081 0.000 0.959 308 N CB 0.427 38.954 38.487 0.067 0.000 1.204 308 N HN 0.558 nan 8.380 nan 0.000 0.550 309 S N -1.300 114.437 115.700 0.061 0.000 2.423 309 S HA -0.120 4.351 4.470 0.002 0.000 0.231 309 S C 1.094 175.735 174.600 0.068 0.000 1.014 309 S CA 0.799 59.035 58.200 0.060 0.000 0.965 309 S CB -0.508 62.720 63.200 0.047 0.000 0.785 309 S HN 0.610 nan 8.310 nan 0.000 0.495 310 E N 1.774 122.014 120.200 0.067 0.000 2.107 310 E HA -0.011 4.340 4.350 0.002 0.000 0.191 310 E C 2.081 178.730 176.600 0.082 0.000 0.982 310 E CA 1.353 57.794 56.400 0.069 0.000 0.809 310 E CB -0.283 29.455 29.700 0.064 0.000 0.756 310 E HN 0.734 nan 8.360 nan 0.000 0.459 311 E N 0.574 120.830 120.200 0.094 0.000 2.107 311 E HA -0.090 4.261 4.350 0.002 0.000 0.191 311 E C 1.819 178.488 176.600 0.116 0.000 0.982 311 E CA 0.781 57.245 56.400 0.106 0.000 0.809 311 E CB 0.007 29.785 29.700 0.130 0.000 0.756 311 E HN 0.106 nan 8.360 nan 0.000 0.459 312 K N 0.641 121.108 120.400 0.111 0.000 2.097 312 K HA -0.105 4.216 4.320 0.002 0.000 0.206 312 K C 2.166 178.861 176.600 0.158 0.000 1.049 312 K CA 1.104 57.466 56.287 0.126 0.000 0.933 312 K CB -0.111 32.452 32.500 0.104 0.000 0.717 312 K HN 0.056 nan 8.250 nan 0.000 0.442 313 A N 1.692 124.583 122.820 0.118 0.000 1.933 313 A HA -0.171 4.150 4.320 0.002 0.000 0.218 313 A C 1.825 179.468 177.584 0.100 0.000 1.175 313 A CA 1.400 53.500 52.037 0.106 0.000 0.628 313 A CB -0.173 18.873 19.000 0.077 0.000 0.814 313 A HN 0.070 nan 8.150 nan 0.000 0.444 314 K N -1.184 119.270 120.400 0.090 0.000 2.097 314 K HA -0.069 4.252 4.320 0.002 0.000 0.205 314 K C 1.695 178.320 176.600 0.043 0.000 1.050 314 K CA 1.074 57.394 56.287 0.055 0.000 0.938 314 K CB -0.666 31.858 32.500 0.040 0.000 0.718 314 K HN 0.533 nan 8.250 nan 0.000 0.442 315 F N 3.080 122.988 119.950 -0.070 0.000 2.126 315 F HA -0.228 4.300 4.527 0.002 0.000 0.299 315 F C 1.639 177.365 175.800 -0.123 0.000 1.096 315 F CA 1.669 59.583 58.000 -0.145 0.000 1.255 315 F CB -0.067 38.805 39.000 -0.213 0.000 0.997 315 F HN 0.047 nan 8.300 nan 0.000 0.479 316 D N 0.260 120.801 120.400 0.235 0.000 2.123 316 D HA -0.193 4.449 4.640 0.002 0.000 0.196 316 D C 2.143 178.485 176.300 0.069 0.000 0.992 316 D CA 1.631 55.761 54.000 0.216 0.000 0.833 316 D CB -0.526 40.427 40.800 0.255 0.000 0.954 316 D HN 0.476 nan 8.370 nan 0.000 0.455 317 E N 0.533 120.750 120.200 0.027 0.000 2.118 317 E HA -0.145 4.206 4.350 0.002 0.000 0.195 317 E C 2.086 178.643 176.600 -0.072 0.000 0.992 317 E CA 1.004 57.397 56.400 -0.011 0.000 0.804 317 E CB -0.044 29.650 29.700 -0.011 0.000 0.741 317 E HN 0.219 nan 8.360 nan 0.000 0.458 318 A N 1.504 124.233 122.820 -0.153 0.000 1.873 318 A HA -0.170 4.151 4.320 0.002 0.000 0.215 318 A C 2.142 179.589 177.584 -0.228 0.000 1.186 318 A CA 1.015 52.915 52.037 -0.228 0.000 0.616 318 A CB -0.414 18.361 19.000 -0.376 0.000 0.823 318 A HN 0.102 nan 8.150 nan 0.000 0.442 319 I N 0.284 120.680 120.570 -0.290 0.000 2.208 319 I HA -0.279 3.892 4.170 0.002 0.000 0.245 319 I C 2.919 179.007 176.117 -0.047 0.000 1.097 319 I CA 1.537 62.720 61.300 -0.195 0.000 1.363 319 I CB -1.672 36.160 38.000 -0.279 0.000 1.051 319 I HN 0.372 nan 8.210 nan 0.000 0.413 320 A N 0.352 123.167 122.820 -0.008 0.000 1.933 320 A HA -0.249 4.072 4.320 0.002 0.000 0.218 320 A C 2.305 179.885 177.584 -0.007 0.000 1.175 320 A CA 2.013 54.063 52.037 0.022 0.000 0.628 320 A CB -0.541 18.479 19.000 0.033 0.000 0.814 320 A HN 0.446 nan 8.150 nan 0.000 0.444 321 E N -0.389 119.789 120.200 -0.036 0.000 2.072 321 E HA -0.091 4.260 4.350 0.002 0.000 0.190 321 E C 1.971 178.545 176.600 -0.042 0.000 0.982 321 E CA 1.858 58.232 56.400 -0.043 0.000 0.803 321 E CB -0.584 29.079 29.700 -0.062 0.000 0.755 321 E HN 0.470 nan 8.360 nan 0.000 0.453 322 T N 0.975 115.500 114.554 -0.049 0.000 2.665 322 T HA -0.169 4.182 4.350 0.002 0.000 0.268 322 T C 1.662 176.359 174.700 -0.006 0.000 1.035 322 T CA 1.746 63.827 62.100 -0.032 0.000 1.151 322 T CB -0.202 68.646 68.868 -0.033 0.000 0.862 322 T HN 0.193 nan 8.240 nan 0.000 0.438 323 K N 0.575 120.980 120.400 0.009 0.000 2.057 323 K HA -0.077 4.244 4.320 0.002 0.000 0.207 323 K C 2.566 179.174 176.600 0.013 0.000 1.049 323 K CA 0.949 57.252 56.287 0.026 0.000 0.931 323 K CB -0.190 32.337 32.500 0.045 0.000 0.714 323 K HN 0.209 nan 8.250 nan 0.000 0.440 324 R N 1.005 121.507 120.500 0.003 0.000 2.080 324 R HA -0.120 4.221 4.340 0.002 0.000 0.236 324 R C 2.258 178.551 176.300 -0.011 0.000 1.137 324 R CA 1.753 57.850 56.100 -0.005 0.000 0.943 324 R CB -0.126 30.167 30.300 -0.012 0.000 0.846 324 R HN 0.173 nan 8.270 nan 0.000 0.431 325 M N 0.130 119.719 119.600 -0.019 0.000 2.254 325 M HA -0.122 4.359 4.480 0.002 0.000 0.265 325 M C 2.334 178.624 176.300 -0.015 0.000 1.066 325 M CA 1.310 56.595 55.300 -0.025 0.000 1.123 325 M CB -0.126 32.451 32.600 -0.038 0.000 1.388 325 M HN 0.126 nan 8.290 nan 0.000 0.425 326 K N 0.865 121.261 120.400 -0.007 0.000 2.032 326 K HA -0.170 4.151 4.320 0.002 0.000 0.209 326 K C 1.971 178.574 176.600 0.005 0.000 1.048 326 K CA 1.655 57.943 56.287 0.002 0.000 0.927 326 K CB -0.122 32.386 32.500 0.014 0.000 0.712 326 K HN 0.272 nan 8.250 nan 0.000 0.441 327 A N 1.228 124.052 122.820 0.006 0.000 1.908 327 A HA -0.159 4.162 4.320 0.002 0.000 0.218 327 A C 2.060 179.645 177.584 0.000 0.000 1.181 327 A CA 1.490 53.530 52.037 0.006 0.000 0.627 327 A CB -0.657 18.346 19.000 0.006 0.000 0.818 327 A HN 0.355 nan 8.150 nan 0.000 0.445 328 L N -0.833 120.386 121.223 -0.005 0.000 2.376 328 L HA 0.031 4.372 4.340 0.002 0.000 0.219 328 L C 1.768 178.633 176.870 -0.008 0.000 1.133 328 L CA 0.123 54.958 54.840 -0.009 0.000 0.816 328 L CB -0.711 41.338 42.059 -0.016 0.000 0.933 328 L HN 0.454 nan 8.230 nan 0.000 0.449 329 A N 0.000 122.816 122.820 -0.006 0.000 2.254 329 A HA 0.000 4.321 4.320 0.002 0.000 0.244 329 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 329 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 329 A HN 0.000 nan 8.150 nan 0.000 0.486