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 1nvt_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSMINAK TKVIGLIGHP VEHSFSPIMH NAAFKDKGLN YVYVAFDVLP DATA SEQUENCE ENLKYVIDGA KALGIVGFNV TIPHKIEIMK YLDEIDKDAQ LIGAVNTIKI DATA SEQUENCE EDGKAIGYNT DGIGARMALE EEIGRVKDKN IVIYGAGGAA RAVAFELAKD DATA SEQUENCE NNIIIANRTV EKAEALAKEI AEKLNKKFGE EVKFSGLDVD LDGVDIIINA DATA SEQUENCE TPIGMYPNID VEPIVKAEKL REDMVVMDLI YNPLETVLLK EAKKVNAKTI DATA SEQUENCE NGLGMLIYQG AVAFKIWTGV EPNIEVMKNA IIDKITK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 1 G C 0.000 174.911 174.900 0.018 0.000 0.946 1 G CA 0.000 45.112 45.100 0.019 0.000 0.502 2 P HA 0.512 nan 4.420 nan 0.000 0.271 2 P C -0.446 176.868 177.300 0.024 0.000 1.233 2 P CA -0.405 62.707 63.100 0.020 0.000 0.789 2 P CB 0.474 32.187 31.700 0.021 0.000 0.951 3 L N 0.751 121.986 121.223 0.020 0.000 2.334 3 L HA 0.577 4.922 4.340 0.009 0.000 0.277 3 L C 0.830 177.718 176.870 0.030 0.000 1.075 3 L CA -0.151 54.702 54.840 0.022 0.000 0.804 3 L CB 0.573 42.639 42.059 0.013 0.000 1.174 3 L HN 0.799 nan 8.230 nan 0.000 0.438 4 G N 1.773 110.597 108.800 0.040 0.000 2.705 4 G HA2 -0.176 3.789 3.960 0.009 0.000 0.686 4 G HA3 -0.176 3.789 3.960 0.009 0.000 0.686 4 G C -0.509 174.429 174.900 0.063 0.000 1.285 4 G CA -0.803 44.327 45.100 0.050 0.000 0.800 4 G HN 0.565 nan 8.290 nan 0.000 0.611 5 S N 2.227 117.974 115.700 0.078 0.000 2.510 5 S HA 0.442 4.917 4.470 0.009 0.000 0.279 5 S C 0.964 175.596 174.600 0.052 0.000 1.284 5 S CA -0.346 57.905 58.200 0.086 0.000 1.059 5 S CB 0.875 64.139 63.200 0.108 0.000 0.901 5 S HN 0.532 nan 8.310 nan 0.000 0.491 6 M N 4.053 123.680 119.600 0.044 0.000 2.725 6 M HA 0.307 4.793 4.480 0.009 0.000 0.322 6 M C -0.398 175.906 176.300 0.006 0.000 1.393 6 M CA -0.127 55.187 55.300 0.023 0.000 1.452 6 M CB -1.216 31.397 32.600 0.021 0.000 1.242 6 M HN 0.509 nan 8.290 nan 0.000 0.487 7 I N 4.082 124.653 120.570 0.003 0.000 2.519 7 I HA 0.167 4.342 4.170 0.009 0.000 0.287 7 I C 0.431 176.535 176.117 -0.022 0.000 1.047 7 I CA -0.107 61.184 61.300 -0.014 0.000 1.381 7 I CB 0.646 38.641 38.000 -0.008 0.000 1.417 7 I HN 0.623 nan 8.210 nan 0.000 0.540 8 N N 3.912 122.590 118.700 -0.038 0.000 3.157 8 N HA 0.464 5.209 4.740 0.009 0.000 0.291 8 N C 0.095 175.576 175.510 -0.048 0.000 1.515 8 N CA -0.585 52.442 53.050 -0.038 0.000 0.807 8 N CB 0.855 39.319 38.487 -0.038 0.000 1.672 8 N HN 0.429 nan 8.380 nan 0.000 0.592 9 A N -0.755 122.038 122.820 -0.044 0.000 2.178 9 A HA -0.070 4.255 4.320 0.009 0.000 0.218 9 A C 1.080 178.625 177.584 -0.065 0.000 1.157 9 A CA 1.117 53.126 52.037 -0.048 0.000 0.689 9 A CB -0.647 18.330 19.000 -0.038 0.000 0.787 9 A HN 0.639 nan 8.150 nan 0.000 0.465 10 K N -0.544 119.808 120.400 -0.081 0.000 2.358 10 K HA 0.098 4.424 4.320 0.009 0.000 0.200 10 K C -0.234 176.271 176.600 -0.158 0.000 1.030 10 K CA -0.005 56.217 56.287 -0.108 0.000 1.097 10 K CB 0.468 32.906 32.500 -0.104 0.000 0.862 10 K HN 0.249 nan 8.250 nan 0.000 0.534 11 T N 2.779 117.245 114.554 -0.147 0.000 2.902 11 T HA 0.044 4.400 4.350 0.009 0.000 0.301 11 T C 0.156 174.727 174.700 -0.215 0.000 1.012 11 T CA 0.223 62.208 62.100 -0.192 0.000 1.151 11 T CB 0.523 69.316 68.868 -0.126 0.000 0.946 11 T HN -0.100 nan 8.240 nan 0.000 0.542 12 K N 2.539 122.741 120.400 -0.330 0.000 2.130 12 K HA 0.508 4.833 4.320 0.009 0.000 0.268 12 K C -0.446 176.058 176.600 -0.160 0.000 0.983 12 K CA -0.624 55.504 56.287 -0.264 0.000 0.893 12 K CB 1.772 34.041 32.500 -0.384 0.000 1.066 12 K HN 0.310 nan 8.250 nan 0.000 0.450 13 V N 4.186 124.019 119.914 -0.136 0.000 2.472 13 V HA 0.495 4.620 4.120 0.009 0.000 0.290 13 V C 0.262 176.192 176.094 -0.273 0.000 1.037 13 V CA -0.777 61.434 62.300 -0.149 0.000 0.908 13 V CB 1.284 33.057 31.823 -0.083 0.000 0.985 13 V HN 0.583 nan 8.190 nan 0.000 0.454 14 I N 2.808 123.158 120.570 -0.367 0.000 2.582 14 I HA 0.792 4.967 4.170 0.009 0.000 0.292 14 I C 0.342 176.005 176.117 -0.758 0.000 1.066 14 I CA -0.218 60.673 61.300 -0.682 0.000 1.053 14 I CB 2.384 39.879 38.000 -0.842 0.000 1.241 14 I HN 0.783 nan 8.210 nan 0.000 0.421 15 G N 4.574 112.959 108.800 -0.691 0.000 2.694 15 G HA2 0.652 4.617 3.960 0.009 0.000 0.290 15 G HA3 0.652 4.617 3.960 0.009 0.000 0.290 15 G C -2.115 172.668 174.900 -0.195 0.000 1.386 15 G CA -0.628 44.162 45.100 -0.518 0.000 0.872 15 G HN 0.395 nan 8.290 nan 0.000 0.475 16 L N 1.107 122.236 121.223 -0.156 0.000 2.282 16 L HA 0.770 5.115 4.340 0.009 0.000 0.288 16 L C -0.060 176.953 176.870 0.238 0.000 1.033 16 L CA -0.918 54.017 54.840 0.157 0.000 0.807 16 L CB 1.089 43.295 42.059 0.244 0.000 1.209 16 L HN 0.546 nan 8.230 nan 0.000 0.423 17 I N 2.429 123.133 120.570 0.223 0.000 2.474 17 I HA 1.049 5.224 4.170 0.009 0.000 0.294 17 I C 0.090 176.364 176.117 0.263 0.000 1.005 17 I CA -0.297 61.107 61.300 0.173 0.000 1.113 17 I CB 1.567 39.498 38.000 -0.114 0.000 1.289 17 I HN 0.761 nan 8.210 nan 0.000 0.436 18 G N 3.350 112.342 108.800 0.320 0.000 2.340 18 G HA2 0.442 4.407 3.960 0.009 0.000 0.299 18 G HA3 0.442 4.407 3.960 0.009 0.000 0.299 18 G C -2.238 172.799 174.900 0.228 0.000 1.291 18 G CA -0.760 44.483 45.100 0.239 0.000 0.841 18 G HN 1.015 nan 8.290 nan 0.000 0.500 19 H N 0.728 119.765 119.070 -0.055 0.000 3.287 19 H HA 0.587 5.148 4.556 0.009 0.000 0.330 19 H C -2.600 172.706 175.328 -0.038 0.000 1.064 19 H CA -0.807 55.232 56.048 -0.015 0.000 1.544 19 H CB 2.235 31.995 29.762 -0.003 0.000 1.918 19 H HN 0.567 nan 8.280 nan 0.000 0.477 20 P HA 0.252 nan 4.420 nan 0.000 0.281 20 P C 0.031 177.293 177.300 -0.063 0.000 1.281 20 P CA -0.429 62.530 63.100 -0.235 0.000 0.811 20 P CB 2.323 33.873 31.700 -0.251 0.000 1.154 21 V N -3.992 115.900 119.914 -0.036 0.000 3.432 21 V HA 0.103 4.228 4.120 0.009 0.000 0.290 21 V C 1.570 177.636 176.094 -0.047 0.000 1.591 21 V CA 0.599 62.901 62.300 0.002 0.000 1.069 21 V CB -0.836 31.026 31.823 0.065 0.000 0.892 21 V HN 0.575 nan 8.190 nan 0.000 0.436 22 E N 0.289 120.400 120.200 -0.147 0.000 2.463 22 E HA -0.202 4.154 4.350 0.009 0.000 0.201 22 E C 1.303 177.721 176.600 -0.304 0.000 1.045 22 E CA 1.558 57.816 56.400 -0.237 0.000 0.872 22 E CB -0.429 29.075 29.700 -0.327 0.000 0.797 22 E HN 0.774 nan 8.360 nan 0.000 0.538 23 H N 0.137 119.177 119.070 -0.050 0.000 2.672 23 H HA 0.239 4.799 4.556 0.007 0.000 0.277 23 H C 0.134 175.315 175.328 -0.244 0.000 1.074 23 H CA -0.108 55.867 56.048 -0.122 0.000 1.173 23 H CB 0.601 30.286 29.762 -0.128 0.000 1.558 23 H HN 0.058 nan 8.280 nan 0.000 0.539 24 S N -0.022 115.653 115.700 -0.041 0.000 2.572 24 S HA 0.073 4.548 4.470 0.009 0.000 0.279 24 S C 0.937 175.528 174.600 -0.014 0.000 1.341 24 S CA -0.415 57.751 58.200 -0.056 0.000 1.043 24 S CB 0.219 63.464 63.200 0.075 0.000 0.887 24 S HN 0.276 nan 8.310 nan 0.000 0.516 25 F N 2.113 122.087 119.950 0.041 0.000 2.776 25 F HA 0.068 4.600 4.527 0.009 0.000 0.300 25 F C 2.489 178.263 175.800 -0.043 0.000 1.116 25 F CA -0.420 57.567 58.000 -0.022 0.000 1.375 25 F CB 0.110 39.053 39.000 -0.096 0.000 1.109 25 F HN 0.535 nan 8.300 nan 0.000 0.585 26 S N 1.333 117.122 115.700 0.148 0.000 2.359 26 S HA -0.166 4.310 4.470 0.009 0.000 0.223 26 S C -0.657 173.812 174.600 -0.218 0.000 1.039 26 S CA 1.690 59.897 58.200 0.010 0.000 1.042 26 S CB -1.113 62.112 63.200 0.041 0.000 0.915 26 S HN 0.201 nan 8.310 nan 0.000 0.439 27 P HA -0.091 nan 4.420 nan 0.000 0.213 27 P C 1.451 178.757 177.300 0.010 0.000 1.170 27 P CA 0.882 64.010 63.100 0.046 0.000 0.902 27 P CB -0.121 31.711 31.700 0.220 0.000 0.789 28 I N -1.314 119.280 120.570 0.041 0.000 2.113 28 I HA -0.275 3.900 4.170 0.009 0.000 0.242 28 I C 2.427 178.503 176.117 -0.069 0.000 1.064 28 I CA 1.927 63.231 61.300 0.007 0.000 1.320 28 I CB -1.323 36.684 38.000 0.012 0.000 1.028 28 I HN 0.052 nan 8.210 nan 0.000 0.406 29 M N -0.254 119.278 119.600 -0.113 0.000 2.065 29 M HA -0.276 4.209 4.480 0.009 0.000 0.259 29 M C 2.403 178.504 176.300 -0.331 0.000 1.069 29 M CA 2.033 57.192 55.300 -0.235 0.000 1.110 29 M CB -0.390 32.053 32.600 -0.261 0.000 1.328 29 M HN 0.238 nan 8.290 nan 0.000 0.405 30 H N -0.236 118.624 119.070 -0.351 0.000 2.428 30 H HA -0.018 4.543 4.556 0.008 0.000 0.296 30 H C 1.827 176.848 175.328 -0.512 0.000 1.062 30 H CA 1.540 57.309 56.048 -0.466 0.000 1.350 30 H CB -0.220 29.194 29.762 -0.581 0.000 1.403 30 H HN 0.454 nan 8.280 nan 0.000 0.533 31 N N 0.340 119.015 118.700 -0.042 0.000 2.188 31 N HA -0.079 4.666 4.740 0.009 0.000 0.184 31 N C 1.973 177.555 175.510 0.120 0.000 1.018 31 N CA 1.059 54.219 53.050 0.184 0.000 0.858 31 N CB -0.244 38.370 38.487 0.211 0.000 0.989 31 N HN 0.396 nan 8.380 nan 0.000 0.426 32 A N 0.901 123.717 122.820 -0.007 0.000 1.930 32 A HA 0.071 4.397 4.320 0.009 0.000 0.217 32 A C 2.305 179.866 177.584 -0.038 0.000 1.175 32 A CA 1.698 53.721 52.037 -0.024 0.000 0.627 32 A CB -0.577 18.371 19.000 -0.086 0.000 0.815 32 A HN 0.302 nan 8.150 nan 0.000 0.443 33 A N -1.360 121.376 122.820 -0.141 0.000 2.014 33 A HA 0.114 4.439 4.320 0.009 0.000 0.218 33 A C 1.971 179.646 177.584 0.151 0.000 1.163 33 A CA 0.959 52.872 52.037 -0.207 0.000 0.652 33 A CB -0.647 17.984 19.000 -0.614 0.000 0.808 33 A HN 0.531 nan 8.150 nan 0.000 0.449 34 F N 0.192 120.354 119.950 0.354 0.000 2.128 34 F HA -0.127 4.405 4.527 0.008 0.000 0.295 34 F C 2.497 178.436 175.800 0.232 0.000 1.100 34 F CA 1.127 59.358 58.000 0.385 0.000 1.260 34 F CB -0.077 39.114 39.000 0.319 0.000 1.009 34 F HN 0.085 nan 8.300 nan 0.000 0.476 35 K N 0.391 121.002 120.400 0.351 0.000 1.991 35 K HA -0.275 4.050 4.320 0.009 0.000 0.212 35 K C 1.605 178.296 176.600 0.153 0.000 1.049 35 K CA 2.212 58.622 56.287 0.205 0.000 0.932 35 K CB -0.695 31.886 32.500 0.135 0.000 0.717 35 K HN 0.167 nan 8.250 nan 0.000 0.441 36 D N 0.804 121.269 120.400 0.108 0.000 2.154 36 D HA -0.198 4.447 4.640 0.009 0.000 0.190 36 D C 1.415 177.768 176.300 0.089 0.000 1.003 36 D CA 1.691 55.727 54.000 0.061 0.000 0.849 36 D CB 0.082 40.881 40.800 -0.001 0.000 0.942 36 D HN -0.089 nan 8.370 nan 0.000 0.446 37 K N -0.813 119.678 120.400 0.151 0.000 2.505 37 K HA 0.276 4.601 4.320 0.009 0.000 0.192 37 K C 0.832 177.545 176.600 0.189 0.000 1.025 37 K CA 0.652 57.045 56.287 0.177 0.000 1.086 37 K CB 0.099 32.758 32.500 0.266 0.000 0.840 37 K HN 0.270 nan 8.250 nan 0.000 0.514 38 G N 1.025 109.930 108.800 0.175 0.000 2.283 38 G HA2 -0.285 3.680 3.960 0.009 0.000 0.280 38 G HA3 -0.285 3.680 3.960 0.009 0.000 0.280 38 G C -0.244 174.749 174.900 0.155 0.000 1.029 38 G CA 0.216 45.400 45.100 0.141 0.000 0.840 38 G HN 0.255 nan 8.290 nan 0.000 0.505 39 L N -0.299 121.071 121.223 0.245 0.000 2.312 39 L HA 0.293 4.638 4.340 0.009 0.000 0.281 39 L C 1.099 178.028 176.870 0.097 0.000 1.070 39 L CA -0.486 54.497 54.840 0.239 0.000 0.805 39 L CB 1.309 43.642 42.059 0.457 0.000 1.174 39 L HN 0.283 nan 8.230 nan 0.000 0.434 40 N N 2.661 121.283 118.700 -0.131 0.000 3.245 40 N HA 0.179 4.924 4.740 0.009 0.000 0.296 40 N C -1.463 173.719 175.510 -0.547 0.000 1.254 40 N CA -0.201 52.691 53.050 -0.263 0.000 1.190 40 N CB 0.114 38.450 38.487 -0.252 0.000 1.460 40 N HN 0.371 nan 8.380 nan 0.000 0.538 41 Y N -0.158 119.862 120.300 -0.467 0.000 2.576 41 Y HA 0.557 5.112 4.550 0.008 0.000 0.346 41 Y C -0.323 175.253 175.900 -0.540 0.000 1.018 41 Y CA -0.944 56.720 58.100 -0.727 0.000 1.050 41 Y CB 1.762 39.311 38.460 -1.519 0.000 1.280 41 Y HN -0.144 nan 8.280 nan 0.000 0.474 42 V N 1.968 121.808 119.914 -0.123 0.000 2.841 42 V HA 0.489 4.614 4.120 0.009 0.000 0.310 42 V C -2.087 174.133 176.094 0.209 0.000 1.090 42 V CA -0.877 61.496 62.300 0.122 0.000 0.930 42 V CB 2.098 33.952 31.823 0.051 0.000 1.014 42 V HN 0.718 nan 8.190 nan 0.000 0.425 43 Y N 5.752 126.181 120.300 0.215 0.000 2.328 43 Y HA 0.720 5.275 4.550 0.008 0.000 0.337 43 Y C -0.240 175.637 175.900 -0.038 0.000 0.966 43 Y CA -0.331 57.818 58.100 0.082 0.000 1.136 43 Y CB 1.742 40.290 38.460 0.147 0.000 1.170 43 Y HN 0.668 nan 8.280 nan 0.000 0.470 44 V N 1.949 121.689 119.914 -0.289 0.000 3.126 44 V HA 0.990 5.116 4.120 0.009 0.000 0.314 44 V C -0.844 174.931 176.094 -0.532 0.000 1.138 44 V CA -1.093 61.008 62.300 -0.332 0.000 1.034 44 V CB 1.437 32.975 31.823 -0.475 0.000 1.075 44 V HN 0.909 nan 8.190 nan 0.000 0.442 45 A N 1.530 124.102 122.820 -0.414 0.000 2.304 45 A HA 0.875 5.200 4.320 0.009 0.000 0.323 45 A C -1.058 176.309 177.584 -0.362 0.000 1.195 45 A CA -0.416 51.449 52.037 -0.286 0.000 0.826 45 A CB 0.434 19.406 19.000 -0.045 0.000 1.184 45 A HN 0.794 nan 8.150 nan 0.000 0.496 46 F N 1.172 121.156 119.950 0.057 0.000 2.427 46 F HA 0.270 4.802 4.527 0.008 0.000 0.348 46 F C 0.146 175.987 175.800 0.068 0.000 1.125 46 F CA -0.506 57.525 58.000 0.051 0.000 0.989 46 F CB 1.886 40.914 39.000 0.045 0.000 1.165 46 F HN 0.681 nan 8.300 nan 0.000 0.442 47 D N 3.686 124.239 120.400 0.256 0.000 2.352 47 D HA 0.359 5.005 4.640 0.009 0.000 0.245 47 D C -1.018 175.408 176.300 0.210 0.000 1.224 47 D CA 0.017 54.157 54.000 0.233 0.000 0.879 47 D CB 0.888 41.811 40.800 0.205 0.000 1.057 47 D HN 0.155 nan 8.370 nan 0.000 0.491 48 V N 5.429 125.481 119.914 0.230 0.000 2.384 48 V HA 0.271 4.396 4.120 0.009 0.000 0.287 48 V C 0.388 176.554 176.094 0.120 0.000 1.020 48 V CA -0.906 61.463 62.300 0.115 0.000 0.850 48 V CB 1.384 33.184 31.823 -0.038 0.000 0.987 48 V HN 0.516 nan 8.190 nan 0.000 0.436 49 L N 6.659 127.852 121.223 -0.049 0.000 2.397 49 L HA 0.232 4.577 4.340 0.009 0.000 0.271 49 L C -1.211 175.651 176.870 -0.013 0.000 1.148 49 L CA -1.382 53.375 54.840 -0.138 0.000 0.825 49 L CB 0.865 42.828 42.059 -0.160 0.000 1.117 49 L HN 0.411 nan 8.230 nan 0.000 0.456 50 P HA -0.223 nan 4.420 nan 0.000 0.216 50 P C 0.768 178.054 177.300 -0.023 0.000 1.154 50 P CA 1.325 64.482 63.100 0.094 0.000 0.865 50 P CB 0.229 31.976 31.700 0.078 0.000 0.789 51 E N -1.231 118.942 120.200 -0.044 0.000 2.274 51 E HA -0.096 4.259 4.350 0.009 0.000 0.194 51 E C 1.174 177.694 176.600 -0.134 0.000 0.996 51 E CA 0.922 57.280 56.400 -0.070 0.000 0.840 51 E CB -1.035 28.646 29.700 -0.031 0.000 0.772 51 E HN 0.465 nan 8.360 nan 0.000 0.491 52 N N -0.169 118.464 118.700 -0.112 0.000 2.280 52 N HA 0.058 4.803 4.740 0.009 0.000 0.192 52 N C 1.040 176.390 175.510 -0.268 0.000 1.109 52 N CA -0.202 52.797 53.050 -0.084 0.000 0.855 52 N CB 0.185 38.683 38.487 0.018 0.000 0.974 52 N HN 0.000 nan 8.380 nan 0.000 0.482 53 L N 2.383 123.384 121.223 -0.371 0.000 2.131 53 L HA -0.165 4.180 4.340 0.009 0.000 0.210 53 L C 2.085 178.473 176.870 -0.804 0.000 1.092 53 L CA 1.666 56.188 54.840 -0.530 0.000 0.759 53 L CB -0.296 41.489 42.059 -0.457 0.000 0.903 53 L HN 0.137 nan 8.230 nan 0.000 0.435 54 K N -2.246 117.589 120.400 -0.941 0.000 2.442 54 K HA -0.182 4.143 4.320 0.009 0.000 0.198 54 K C 1.198 177.292 176.600 -0.844 0.000 1.042 54 K CA 1.727 57.248 56.287 -1.277 0.000 0.958 54 K CB -0.515 31.493 32.500 -0.820 0.000 0.766 54 K HN 0.446 nan 8.250 nan 0.000 0.474 55 Y N 0.667 120.729 120.300 -0.395 0.000 2.449 55 Y HA 0.041 4.596 4.550 0.008 0.000 0.254 55 Y C 2.197 177.950 175.900 -0.246 0.000 1.140 55 Y CA -0.337 57.608 58.100 -0.258 0.000 1.272 55 Y CB 0.541 38.885 38.460 -0.192 0.000 1.114 55 Y HN -0.004 nan 8.280 nan 0.000 0.525 56 V N -2.068 117.726 119.914 -0.200 0.000 2.323 56 V HA -0.197 3.928 4.120 0.009 0.000 0.244 56 V C 1.948 177.985 176.094 -0.095 0.000 1.041 56 V CA 1.235 63.412 62.300 -0.206 0.000 1.025 56 V CB -0.512 31.072 31.823 -0.398 0.000 0.656 56 V HN 0.213 nan 8.190 nan 0.000 0.451 57 I N 1.385 121.899 120.570 -0.094 0.000 2.127 57 I HA -0.197 3.978 4.170 0.009 0.000 0.241 57 I C 2.474 178.621 176.117 0.050 0.000 1.075 57 I CA 2.186 63.507 61.300 0.035 0.000 1.334 57 I CB -1.533 36.498 38.000 0.052 0.000 1.040 57 I HN 0.367 nan 8.210 nan 0.000 0.405 58 D N 0.645 121.058 120.400 0.021 0.000 2.264 58 D HA -0.087 4.558 4.640 0.009 0.000 0.208 58 D C 2.193 178.502 176.300 0.016 0.000 0.966 58 D CA 1.259 55.275 54.000 0.028 0.000 0.864 58 D CB -0.183 40.637 40.800 0.032 0.000 0.933 58 D HN 0.419 nan 8.370 nan 0.000 0.499 59 G N 0.781 109.584 108.800 0.006 0.000 2.396 59 G HA2 -0.063 3.902 3.960 0.009 0.000 0.214 59 G HA3 -0.063 3.902 3.960 0.009 0.000 0.214 59 G C 1.733 176.632 174.900 -0.001 0.000 1.166 59 G CA 0.808 45.897 45.100 -0.017 0.000 0.793 59 G HN 0.341 nan 8.290 nan 0.000 0.533 60 A N 0.970 123.824 122.820 0.056 0.000 1.902 60 A HA 0.002 4.327 4.320 0.009 0.000 0.217 60 A C 2.284 179.877 177.584 0.016 0.000 1.181 60 A CA 1.950 54.028 52.037 0.070 0.000 0.623 60 A CB -0.336 18.811 19.000 0.245 0.000 0.818 60 A HN 0.361 nan 8.150 nan 0.000 0.443 61 K N -0.406 120.015 120.400 0.035 0.000 2.057 61 K HA -0.036 4.289 4.320 0.009 0.000 0.207 61 K C 2.309 178.910 176.600 0.001 0.000 1.049 61 K CA 1.111 57.410 56.287 0.020 0.000 0.931 61 K CB -0.308 32.211 32.500 0.032 0.000 0.714 61 K HN 0.434 nan 8.250 nan 0.000 0.440 62 A N 1.133 123.951 122.820 -0.003 0.000 1.930 62 A HA -0.100 4.225 4.320 0.009 0.000 0.217 62 A C 2.046 179.615 177.584 -0.024 0.000 1.175 62 A CA 1.226 53.255 52.037 -0.014 0.000 0.627 62 A CB -0.456 18.533 19.000 -0.018 0.000 0.815 62 A HN 0.155 nan 8.150 nan 0.000 0.443 63 L N -1.930 119.275 121.223 -0.031 0.000 2.270 63 L HA 0.171 4.516 4.340 0.009 0.000 0.210 63 L C 1.751 178.592 176.870 -0.048 0.000 1.104 63 L CA 0.748 55.562 54.840 -0.042 0.000 0.804 63 L CB -0.182 41.846 42.059 -0.052 0.000 0.937 63 L HN 0.593 nan 8.230 nan 0.000 0.450 64 G N 0.513 109.284 108.800 -0.049 0.000 2.134 64 G HA2 -0.229 3.736 3.960 0.009 0.000 0.209 64 G HA3 -0.229 3.736 3.960 0.009 0.000 0.209 64 G C 0.177 175.023 174.900 -0.090 0.000 0.993 64 G CA -0.492 44.574 45.100 -0.057 0.000 0.669 64 G HN 0.193 nan 8.290 nan 0.000 0.519 65 I N 1.075 121.573 120.570 -0.121 0.000 2.598 65 I HA 0.058 4.233 4.170 0.009 0.000 0.284 65 I C 2.103 178.074 176.117 -0.243 0.000 1.140 65 I CA -0.214 60.955 61.300 -0.219 0.000 1.420 65 I CB 1.265 39.079 38.000 -0.310 0.000 1.387 65 I HN -0.052 nan 8.210 nan 0.000 0.553 66 V N 5.820 125.585 119.914 -0.249 0.000 2.548 66 V HA 0.069 4.194 4.120 0.009 0.000 0.249 66 V C 1.057 177.012 176.094 -0.232 0.000 1.055 66 V CA 1.389 63.584 62.300 -0.174 0.000 1.065 66 V CB -0.878 30.899 31.823 -0.076 0.000 0.681 66 V HN 1.022 nan 8.190 nan 0.000 0.462 67 G N -1.807 106.676 108.800 -0.530 0.000 2.430 67 G HA2 0.568 4.533 3.960 0.009 0.000 0.300 67 G HA3 0.568 4.533 3.960 0.009 0.000 0.300 67 G C -1.842 172.590 174.900 -0.781 0.000 1.330 67 G CA -0.594 44.242 45.100 -0.439 0.000 0.813 67 G HN -0.015 nan 8.290 nan 0.000 0.487 68 F N -0.840 119.146 119.950 0.060 0.000 2.711 68 F HA 0.609 5.141 4.527 0.008 0.000 0.313 68 F C -0.326 175.706 175.800 0.387 0.000 1.141 68 F CA -1.097 56.941 58.000 0.064 0.000 0.941 68 F CB 2.463 41.525 39.000 0.104 0.000 1.349 68 F HN 0.317 nan 8.300 nan 0.000 0.464 69 N N 0.201 119.237 118.700 0.559 0.000 2.319 69 N HA 0.737 5.482 4.740 0.009 0.000 0.305 69 N C -1.670 174.062 175.510 0.370 0.000 1.103 69 N CA -0.382 52.983 53.050 0.526 0.000 0.815 69 N CB 2.451 41.269 38.487 0.551 0.000 1.288 69 N HN 0.286 nan 8.380 nan 0.000 0.493 70 V N 0.508 120.600 119.914 0.295 0.000 2.656 70 V HA 0.625 4.750 4.120 0.009 0.000 0.307 70 V C 0.343 176.555 176.094 0.197 0.000 1.051 70 V CA -0.506 61.928 62.300 0.223 0.000 0.893 70 V CB 1.833 33.770 31.823 0.190 0.000 0.999 70 V HN 0.708 nan 8.190 nan 0.000 0.426 71 T N 2.989 117.647 114.554 0.173 0.000 2.669 71 T HA 0.566 4.921 4.350 0.009 0.000 0.283 71 T C -0.609 174.120 174.700 0.048 0.000 1.019 71 T CA -0.658 61.514 62.100 0.121 0.000 1.039 71 T CB 1.226 70.169 68.868 0.124 0.000 1.374 71 T HN 0.344 nan 8.240 nan 0.000 0.523 72 I N 3.659 124.235 120.570 0.010 0.000 2.845 72 I HA 0.140 4.315 4.170 0.009 0.000 0.296 72 I C -1.681 174.317 176.117 -0.199 0.000 1.216 72 I CA -1.087 60.177 61.300 -0.059 0.000 1.438 72 I CB 0.281 38.261 38.000 -0.032 0.000 1.342 72 I HN 0.473 nan 8.210 nan 0.000 0.577 73 P HA 0.251 nan 4.420 nan 0.000 0.269 73 P C 0.032 177.226 177.300 -0.176 0.000 1.857 73 P CA -0.034 62.932 63.100 -0.223 0.000 1.213 73 P CB 0.261 31.875 31.700 -0.144 0.000 1.702 74 H N -0.038 119.065 119.070 0.055 0.000 2.827 74 H HA 0.184 4.745 4.556 0.009 0.000 0.269 74 H C 1.499 176.856 175.328 0.049 0.000 1.031 74 H CA 0.058 56.133 56.048 0.045 0.000 1.202 74 H CB 0.325 30.102 29.762 0.025 0.000 1.511 74 H HN 0.310 nan 8.280 nan 0.000 0.517 75 K N 0.719 121.206 120.400 0.145 0.000 2.360 75 K HA -0.028 4.297 4.320 0.009 0.000 0.201 75 K C 1.246 177.893 176.600 0.079 0.000 1.046 75 K CA 0.863 57.218 56.287 0.112 0.000 0.945 75 K CB 0.583 33.139 32.500 0.094 0.000 0.750 75 K HN 0.150 nan 8.250 nan 0.000 0.464 76 I N 1.595 122.207 120.570 0.071 0.000 2.556 76 I HA -0.074 4.101 4.170 0.009 0.000 0.251 76 I C 2.046 178.188 176.117 0.040 0.000 1.105 76 I CA 0.846 62.170 61.300 0.040 0.000 1.436 76 I CB -0.611 37.406 38.000 0.028 0.000 1.139 76 I HN 0.124 nan 8.210 nan 0.000 0.438 77 E N 0.738 120.984 120.200 0.077 0.000 2.274 77 E HA -0.143 4.212 4.350 0.009 0.000 0.194 77 E C 2.064 178.739 176.600 0.125 0.000 0.996 77 E CA 0.740 57.191 56.400 0.086 0.000 0.840 77 E CB -0.125 29.660 29.700 0.142 0.000 0.772 77 E HN 0.333 nan 8.360 nan 0.000 0.491 78 I N 1.005 121.662 120.570 0.145 0.000 2.493 78 I HA -0.176 3.999 4.170 0.009 0.000 0.254 78 I C 2.090 178.279 176.117 0.119 0.000 1.160 78 I CA 0.856 62.268 61.300 0.188 0.000 1.445 78 I CB -0.162 37.901 38.000 0.104 0.000 1.086 78 I HN -0.006 nan 8.210 nan 0.000 0.433 79 M N 0.479 120.097 119.600 0.029 0.000 2.195 79 M HA -0.253 4.232 4.480 0.009 0.000 0.260 79 M C 1.877 178.116 176.300 -0.101 0.000 1.066 79 M CA 1.998 57.282 55.300 -0.026 0.000 1.089 79 M CB -0.630 31.947 32.600 -0.038 0.000 1.377 79 M HN 0.270 nan 8.290 nan 0.000 0.411 80 K N -0.698 119.559 120.400 -0.239 0.000 2.525 80 K HA -0.094 4.231 4.320 0.009 0.000 0.192 80 K C 0.404 176.697 176.600 -0.512 0.000 1.029 80 K CA 0.939 56.985 56.287 -0.402 0.000 1.029 80 K CB -0.076 32.107 32.500 -0.528 0.000 0.814 80 K HN 0.329 nan 8.250 nan 0.000 0.503 81 Y N 1.124 121.398 120.300 -0.043 0.000 2.444 81 Y HA 0.331 4.887 4.550 0.009 0.000 0.249 81 Y C 0.550 176.436 175.900 -0.023 0.000 1.134 81 Y CA -0.673 57.400 58.100 -0.044 0.000 1.261 81 Y CB 0.438 38.857 38.460 -0.068 0.000 1.143 81 Y HN -0.114 nan 8.280 nan 0.000 0.523 82 L N 0.329 121.599 121.223 0.078 0.000 2.399 82 L HA 0.215 4.560 4.340 0.009 0.000 0.265 82 L C 0.845 177.726 176.870 0.018 0.000 1.089 82 L CA -0.374 54.499 54.840 0.055 0.000 0.802 82 L CB 0.937 43.016 42.059 0.033 0.000 1.180 82 L HN 0.083 nan 8.230 nan 0.000 0.454 83 D N 0.122 120.534 120.400 0.019 0.000 2.213 83 D HA 0.035 4.680 4.640 0.009 0.000 0.205 83 D C 0.115 176.405 176.300 -0.017 0.000 0.961 83 D CA 1.155 55.158 54.000 0.005 0.000 0.853 83 D CB 0.698 41.508 40.800 0.017 0.000 0.967 83 D HN 0.566 nan 8.370 nan 0.000 0.496 84 E N -0.318 119.861 120.200 -0.035 0.000 2.433 84 E HA 0.581 4.936 4.350 0.009 0.000 0.278 84 E C -0.875 175.659 176.600 -0.109 0.000 0.976 84 E CA -0.584 55.777 56.400 -0.064 0.000 0.793 84 E CB 3.028 32.688 29.700 -0.066 0.000 1.311 84 E HN -0.135 nan 8.360 nan 0.000 0.460 85 I N 1.193 121.690 120.570 -0.122 0.000 2.571 85 I HA 0.166 4.341 4.170 0.009 0.000 0.289 85 I C -0.773 175.249 176.117 -0.158 0.000 1.115 85 I CA -0.857 60.350 61.300 -0.154 0.000 1.045 85 I CB 1.956 39.898 38.000 -0.097 0.000 1.238 85 I HN 0.489 nan 8.210 nan 0.000 0.424 86 D N 6.011 126.274 120.400 -0.229 0.000 2.443 86 D HA -0.036 4.609 4.640 0.009 0.000 0.239 86 D C 0.994 177.261 176.300 -0.055 0.000 1.136 86 D CA 0.413 54.333 54.000 -0.133 0.000 0.879 86 D CB 1.418 42.165 40.800 -0.088 0.000 1.195 86 D HN 0.595 nan 8.370 nan 0.000 0.443 87 K N 3.159 123.547 120.400 -0.019 0.000 2.001 87 K HA -0.239 4.086 4.320 0.009 0.000 0.214 87 K C 1.387 177.978 176.600 -0.015 0.000 1.050 87 K CA 1.545 57.825 56.287 -0.011 0.000 0.934 87 K CB -0.145 32.362 32.500 0.013 0.000 0.718 87 K HN 0.516 nan 8.250 nan 0.000 0.443 88 D N -0.345 120.062 120.400 0.013 0.000 2.228 88 D HA -0.174 4.472 4.640 0.009 0.000 0.203 88 D C 1.543 177.823 176.300 -0.033 0.000 0.988 88 D CA 1.255 55.263 54.000 0.013 0.000 0.864 88 D CB 0.156 40.988 40.800 0.054 0.000 0.928 88 D HN 0.442 nan 8.370 nan 0.000 0.469 89 A N 0.481 123.283 122.820 -0.029 0.000 1.878 89 A HA -0.114 4.211 4.320 0.009 0.000 0.213 89 A C 2.123 179.649 177.584 -0.096 0.000 1.192 89 A CA 0.662 52.669 52.037 -0.049 0.000 0.619 89 A CB -0.378 18.601 19.000 -0.034 0.000 0.837 89 A HN 0.205 nan 8.150 nan 0.000 0.446 90 Q N -0.017 119.731 119.800 -0.087 0.000 2.181 90 Q HA -0.123 4.222 4.340 0.009 0.000 0.205 90 Q C 2.012 177.928 176.000 -0.140 0.000 0.980 90 Q CA 1.269 57.016 55.803 -0.092 0.000 0.862 90 Q CB -0.419 28.281 28.738 -0.063 0.000 0.905 90 Q HN 0.656 nan 8.270 nan 0.000 0.429 91 L N 0.303 121.417 121.223 -0.181 0.000 1.988 91 L HA -0.177 4.168 4.340 0.009 0.000 0.207 91 L C 2.378 178.808 176.870 -0.735 0.000 1.071 91 L CA 1.155 55.799 54.840 -0.327 0.000 0.744 91 L CB -0.507 41.411 42.059 -0.235 0.000 0.893 91 L HN 0.222 nan 8.230 nan 0.000 0.433 92 I N -0.053 120.085 120.570 -0.720 0.000 2.567 92 I HA -0.155 4.021 4.170 0.009 0.000 0.257 92 I C 1.557 177.465 176.117 -0.349 0.000 1.184 92 I CA 0.987 61.866 61.300 -0.701 0.000 1.451 92 I CB -0.680 37.121 38.000 -0.331 0.000 1.089 92 I HN 0.600 nan 8.210 nan 0.000 0.441 93 G N 1.296 109.955 108.800 -0.235 0.000 2.147 93 G HA2 -0.118 3.847 3.960 0.009 0.000 0.244 93 G HA3 -0.118 3.847 3.960 0.009 0.000 0.244 93 G C 0.096 174.955 174.900 -0.068 0.000 1.005 93 G CA 0.094 45.120 45.100 -0.124 0.000 0.713 93 G HN 0.763 nan 8.290 nan 0.000 0.515 94 A N -1.345 121.440 122.820 -0.059 0.000 2.547 94 A HA 0.820 5.145 4.320 0.009 0.000 0.297 94 A C -0.696 176.898 177.584 0.016 0.000 1.056 94 A CA -0.129 51.903 52.037 -0.008 0.000 0.688 94 A CB 2.086 21.090 19.000 0.008 0.000 1.282 94 A HN 1.288 nan 8.150 nan 0.000 0.400 95 V N 3.001 122.943 119.914 0.048 0.000 2.459 95 V HA 0.431 4.556 4.120 0.009 0.000 0.295 95 V C 0.378 176.546 176.094 0.124 0.000 1.029 95 V CA -0.131 62.218 62.300 0.081 0.000 0.874 95 V CB 1.715 33.585 31.823 0.078 0.000 0.985 95 V HN 1.037 nan 8.190 nan 0.000 0.438 96 N N 1.618 120.410 118.700 0.154 0.000 2.143 96 N HA 0.101 4.846 4.740 0.009 0.000 0.222 96 N C -0.160 175.499 175.510 0.248 0.000 1.264 96 N CA -0.181 52.980 53.050 0.186 0.000 0.897 96 N CB 1.537 40.120 38.487 0.160 0.000 1.092 96 N HN 0.523 nan 8.380 nan 0.000 0.516 97 T N 1.395 116.110 114.554 0.269 0.000 3.032 97 T HA 0.568 4.923 4.350 0.009 0.000 0.312 97 T C -0.918 174.040 174.700 0.430 0.000 1.078 97 T CA -0.423 61.882 62.100 0.341 0.000 1.028 97 T CB 1.838 70.805 68.868 0.165 0.000 1.091 97 T HN 0.050 nan 8.240 nan 0.000 0.457 98 I N 2.427 123.331 120.570 0.556 0.000 2.647 98 I HA 0.570 4.745 4.170 0.009 0.000 0.295 98 I C -0.635 175.836 176.117 0.590 0.000 1.078 98 I CA -1.027 60.586 61.300 0.521 0.000 1.048 98 I CB 2.218 40.498 38.000 0.466 0.000 1.239 98 I HN 0.144 nan 8.210 nan 0.000 0.421 99 K N 6.658 127.352 120.400 0.490 0.000 2.443 99 K HA 0.601 4.926 4.320 0.009 0.000 0.252 99 K C -1.506 175.256 176.600 0.270 0.000 0.933 99 K CA -0.523 56.017 56.287 0.422 0.000 0.792 99 K CB 1.961 34.727 32.500 0.443 0.000 1.185 99 K HN 0.564 nan 8.250 nan 0.000 0.425 100 I N 2.955 123.631 120.570 0.177 0.000 2.362 100 I HA 0.317 4.492 4.170 0.009 0.000 0.289 100 I C -0.298 175.875 176.117 0.094 0.000 0.994 100 I CA -0.470 60.901 61.300 0.117 0.000 1.158 100 I CB 1.623 39.666 38.000 0.071 0.000 1.315 100 I HN 0.522 nan 8.210 nan 0.000 0.451 101 E N 5.479 125.733 120.200 0.091 0.000 2.307 101 E HA 0.225 4.580 4.350 0.009 0.000 0.280 101 E C -1.391 175.244 176.600 0.059 0.000 0.900 101 E CA -0.489 55.955 56.400 0.074 0.000 0.790 101 E CB 1.184 30.939 29.700 0.092 0.000 1.261 101 E HN 0.608 nan 8.360 nan 0.000 0.405 102 D N 3.192 123.618 120.400 0.043 0.000 2.775 102 D HA -0.168 4.477 4.640 0.009 0.000 0.235 102 D C 0.695 177.015 176.300 0.033 0.000 1.120 102 D CA 1.958 55.978 54.000 0.035 0.000 0.708 102 D CB -1.145 39.677 40.800 0.036 0.000 1.084 102 D HN 0.940 nan 8.370 nan 0.000 0.434 103 G N -1.150 107.670 108.800 0.033 0.000 2.189 103 G HA2 -0.405 3.560 3.960 0.009 0.000 0.267 103 G HA3 -0.405 3.560 3.960 0.009 0.000 0.267 103 G C 0.375 175.299 174.900 0.040 0.000 0.975 103 G CA 0.853 45.973 45.100 0.032 0.000 0.644 103 G HN 0.413 nan 8.290 nan 0.000 0.537 104 K N 0.681 121.109 120.400 0.047 0.000 2.235 104 K HA 0.750 5.075 4.320 0.009 0.000 0.266 104 K C 0.138 176.780 176.600 0.069 0.000 0.980 104 K CA 0.409 56.726 56.287 0.050 0.000 0.849 104 K CB 1.789 34.315 32.500 0.044 0.000 1.098 104 K HN 0.593 nan 8.250 nan 0.000 0.445 105 A N 4.829 127.691 122.820 0.071 0.000 2.249 105 A HA 0.567 4.892 4.320 0.009 0.000 0.314 105 A C -0.521 177.103 177.584 0.066 0.000 1.290 105 A CA -0.617 51.480 52.037 0.099 0.000 0.893 105 A CB -0.085 18.985 19.000 0.117 0.000 1.165 105 A HN 0.739 nan 8.150 nan 0.000 0.530 106 I N 2.443 123.055 120.570 0.070 0.000 2.412 106 I HA 0.483 4.658 4.170 0.009 0.000 0.296 106 I C 0.900 176.934 176.117 -0.140 0.000 0.987 106 I CA -0.542 60.712 61.300 -0.077 0.000 1.180 106 I CB 2.127 40.044 38.000 -0.138 0.000 1.340 106 I HN 0.682 nan 8.210 nan 0.000 0.455 107 G N 4.808 113.458 108.800 -0.250 0.000 2.367 107 G HA2 0.611 4.576 3.960 0.009 0.000 0.314 107 G HA3 0.611 4.576 3.960 0.009 0.000 0.314 107 G C -1.443 173.216 174.900 -0.401 0.000 1.130 107 G CA -0.085 44.918 45.100 -0.161 0.000 0.864 107 G HN 0.450 nan 8.290 nan 0.000 0.486 108 Y N -0.619 119.718 120.300 0.063 0.000 2.669 108 Y HA 0.523 5.077 4.550 0.008 0.000 0.335 108 Y C 0.018 175.940 175.900 0.037 0.000 1.116 108 Y CA -1.051 57.070 58.100 0.034 0.000 1.081 108 Y CB 2.752 41.221 38.460 0.014 0.000 1.297 108 Y HN 0.608 nan 8.280 nan 0.000 0.484 109 N N -0.855 117.968 118.700 0.206 0.000 2.549 109 N HA 0.239 4.984 4.740 0.009 0.000 0.290 109 N C -0.520 175.052 175.510 0.103 0.000 1.122 109 N CA -0.119 53.006 53.050 0.125 0.000 0.885 109 N CB 1.021 39.549 38.487 0.069 0.000 1.455 109 N HN 0.735 nan 8.380 nan 0.000 0.521 110 T N -0.760 113.846 114.554 0.088 0.000 3.069 110 T HA 0.113 4.469 4.350 0.009 0.000 0.252 110 T C 0.701 175.446 174.700 0.076 0.000 1.053 110 T CA 0.102 62.239 62.100 0.060 0.000 0.964 110 T CB 0.100 68.981 68.868 0.021 0.000 1.005 110 T HN 0.320 nan 8.240 nan 0.000 0.532 111 D N 2.193 122.647 120.400 0.089 0.000 2.149 111 D HA -0.043 4.602 4.640 0.009 0.000 0.198 111 D C 2.222 178.576 176.300 0.090 0.000 0.990 111 D CA 1.547 55.605 54.000 0.098 0.000 0.839 111 D CB -0.617 40.243 40.800 0.100 0.000 0.948 111 D HN 0.588 nan 8.370 nan 0.000 0.460 112 G N 1.342 110.192 108.800 0.082 0.000 2.484 112 G HA2 -0.204 3.761 3.960 0.009 0.000 0.215 112 G HA3 -0.204 3.761 3.960 0.009 0.000 0.215 112 G C 1.816 176.755 174.900 0.064 0.000 1.219 112 G CA 0.500 45.650 45.100 0.082 0.000 0.791 112 G HN 0.261 nan 8.290 nan 0.000 0.550 113 I N 1.549 122.151 120.570 0.053 0.000 2.208 113 I HA -0.141 4.035 4.170 0.009 0.000 0.245 113 I C 3.088 179.218 176.117 0.023 0.000 1.097 113 I CA 1.000 62.317 61.300 0.029 0.000 1.363 113 I CB -0.755 37.258 38.000 0.022 0.000 1.051 113 I HN 0.257 nan 8.210 nan 0.000 0.413 114 G N 0.975 109.810 108.800 0.059 0.000 2.491 114 G HA2 -0.310 3.655 3.960 0.009 0.000 0.218 114 G HA3 -0.310 3.655 3.960 0.009 0.000 0.218 114 G C 1.854 176.798 174.900 0.073 0.000 1.180 114 G CA 1.024 46.184 45.100 0.099 0.000 0.774 114 G HN 0.518 nan 8.290 nan 0.000 0.562 115 A N 0.213 123.076 122.820 0.071 0.000 2.070 115 A HA 0.004 4.329 4.320 0.009 0.000 0.220 115 A C 2.295 179.886 177.584 0.012 0.000 1.159 115 A CA 1.867 53.939 52.037 0.060 0.000 0.656 115 A CB -0.374 18.668 19.000 0.069 0.000 0.800 115 A HN 0.435 nan 8.150 nan 0.000 0.453 116 R N -0.714 119.780 120.500 -0.011 0.000 2.052 116 R HA -0.001 4.344 4.340 0.009 0.000 0.226 116 R C 2.118 178.347 176.300 -0.119 0.000 1.145 116 R CA 1.473 57.547 56.100 -0.043 0.000 0.952 116 R CB -0.343 29.939 30.300 -0.031 0.000 0.847 116 R HN 0.496 nan 8.270 nan 0.000 0.431 117 M N 0.565 120.049 119.600 -0.194 0.000 2.149 117 M HA -0.138 4.348 4.480 0.009 0.000 0.261 117 M C 2.464 178.415 176.300 -0.581 0.000 1.064 117 M CA 1.771 56.807 55.300 -0.440 0.000 1.102 117 M CB -0.423 31.814 32.600 -0.606 0.000 1.369 117 M HN 0.336 nan 8.290 nan 0.000 0.408 118 A N 0.530 123.158 122.820 -0.321 0.000 1.986 118 A HA -0.137 4.188 4.320 0.009 0.000 0.220 118 A C 2.105 179.645 177.584 -0.072 0.000 1.171 118 A CA 1.490 53.477 52.037 -0.084 0.000 0.640 118 A CB -0.683 18.372 19.000 0.093 0.000 0.811 118 A HN 0.459 nan 8.150 nan 0.000 0.451 119 L N -1.418 119.752 121.223 -0.088 0.000 2.115 119 L HA -0.059 4.286 4.340 0.009 0.000 0.200 119 L C 2.619 179.442 176.870 -0.077 0.000 1.094 119 L CA 1.012 55.820 54.840 -0.054 0.000 0.769 119 L CB -0.789 41.249 42.059 -0.034 0.000 0.931 119 L HN 0.404 nan 8.230 nan 0.000 0.455 120 E N 0.320 120.460 120.200 -0.100 0.000 2.068 120 E HA -0.281 4.074 4.350 0.009 0.000 0.207 120 E C 1.798 178.338 176.600 -0.100 0.000 1.032 120 E CA 1.554 57.899 56.400 -0.093 0.000 0.839 120 E CB -0.292 29.347 29.700 -0.101 0.000 0.758 120 E HN 0.383 nan 8.360 nan 0.000 0.457 121 E N 0.141 120.241 120.200 -0.167 0.000 2.394 121 E HA -0.221 4.134 4.350 0.009 0.000 0.202 121 E C 1.563 178.134 176.600 -0.048 0.000 1.029 121 E CA 1.118 57.441 56.400 -0.129 0.000 0.855 121 E CB -0.039 29.519 29.700 -0.237 0.000 0.770 121 E HN 0.287 nan 8.360 nan 0.000 0.527 122 E N -0.213 119.961 120.200 -0.043 0.000 2.453 122 E HA 0.090 4.446 4.350 0.009 0.000 0.211 122 E C 1.417 178.010 176.600 -0.012 0.000 0.897 122 E CA 0.143 56.537 56.400 -0.010 0.000 1.063 122 E CB 0.589 30.293 29.700 0.006 0.000 1.080 122 E HN 0.309 nan 8.360 nan 0.000 0.512 123 I N -3.892 116.664 120.570 -0.023 0.000 4.050 123 I HA 0.566 4.741 4.170 0.009 0.000 0.328 123 I C 0.571 176.675 176.117 -0.022 0.000 1.439 123 I CA -0.218 61.072 61.300 -0.017 0.000 1.099 123 I CB 0.814 38.806 38.000 -0.013 0.000 1.469 123 I HN 0.077 nan 8.210 nan 0.000 0.572 124 G N 2.436 111.218 108.800 -0.030 0.000 2.846 124 G HA2 -0.281 3.684 3.960 0.009 0.000 0.660 124 G HA3 -0.281 3.684 3.960 0.009 0.000 0.660 124 G C -0.196 174.684 174.900 -0.033 0.000 1.464 124 G CA -0.124 44.957 45.100 -0.030 0.000 0.891 124 G HN 0.790 nan 8.290 nan 0.000 0.552 125 R N -1.389 119.093 120.500 -0.031 0.000 2.466 125 R HA 0.196 4.541 4.340 0.009 0.000 0.280 125 R C 0.237 176.522 176.300 -0.025 0.000 0.926 125 R CA 0.987 57.070 56.100 -0.028 0.000 1.127 125 R CB 0.033 30.320 30.300 -0.021 0.000 0.871 125 R HN 0.980 nan 8.270 nan 0.000 0.421 126 V N 6.060 125.960 119.914 -0.025 0.000 2.304 126 V HA 0.385 4.510 4.120 0.009 0.000 0.278 126 V C -0.089 175.995 176.094 -0.017 0.000 1.018 126 V CA -0.399 61.889 62.300 -0.021 0.000 0.814 126 V CB 1.040 32.849 31.823 -0.022 0.000 1.021 126 V HN 0.751 nan 8.190 nan 0.000 0.440 127 K N 2.518 122.909 120.400 -0.015 0.000 2.532 127 K HA 0.462 4.787 4.320 0.009 0.000 0.265 127 K C -1.255 175.336 176.600 -0.015 0.000 0.948 127 K CA -0.707 55.572 56.287 -0.013 0.000 0.842 127 K CB 1.716 34.209 32.500 -0.011 0.000 1.392 127 K HN 0.508 nan 8.250 nan 0.000 0.436 128 D N 2.737 123.128 120.400 -0.016 0.000 3.142 128 D HA -0.186 4.459 4.640 0.009 0.000 0.221 128 D C -1.103 175.184 176.300 -0.020 0.000 1.193 128 D CA 1.348 55.337 54.000 -0.018 0.000 0.900 128 D CB -0.339 40.451 40.800 -0.015 0.000 0.886 128 D HN 0.443 nan 8.370 nan 0.000 0.399 129 K N 0.515 120.900 120.400 -0.024 0.000 2.555 129 K HA 0.323 4.648 4.320 0.009 0.000 0.279 129 K C -0.502 176.078 176.600 -0.033 0.000 0.986 129 K CA -0.819 55.452 56.287 -0.026 0.000 0.880 129 K CB 1.614 34.100 32.500 -0.022 0.000 1.474 129 K HN -0.000 nan 8.250 nan 0.000 0.433 130 N N 1.693 120.372 118.700 -0.035 0.000 2.437 130 N HA 0.324 5.069 4.740 0.009 0.000 0.243 130 N C -0.962 174.520 175.510 -0.047 0.000 1.041 130 N CA -0.178 52.845 53.050 -0.046 0.000 0.940 130 N CB 0.588 39.048 38.487 -0.044 0.000 1.133 130 N HN 0.219 nan 8.380 nan 0.000 0.506 131 I N 2.125 122.661 120.570 -0.057 0.000 2.436 131 I HA 0.334 4.510 4.170 0.009 0.000 0.289 131 I C -0.467 175.594 176.117 -0.094 0.000 1.010 131 I CA -1.072 60.192 61.300 -0.059 0.000 1.098 131 I CB 1.995 39.968 38.000 -0.044 0.000 1.266 131 I HN 0.081 nan 8.210 nan 0.000 0.434 132 V N 7.129 126.970 119.914 -0.122 0.000 2.398 132 V HA 0.443 4.568 4.120 0.009 0.000 0.286 132 V C 0.016 175.954 176.094 -0.261 0.000 1.026 132 V CA -0.427 61.735 62.300 -0.231 0.000 0.868 132 V CB 1.870 33.501 31.823 -0.320 0.000 0.982 132 V HN 0.481 nan 8.190 nan 0.000 0.443 133 I N 5.377 125.795 120.570 -0.254 0.000 2.359 133 I HA 0.364 4.540 4.170 0.009 0.000 0.284 133 I C -0.877 175.124 176.117 -0.194 0.000 1.018 133 I CA -0.484 60.723 61.300 -0.155 0.000 1.173 133 I CB 0.940 38.905 38.000 -0.058 0.000 1.326 133 I HN 0.518 nan 8.210 nan 0.000 0.462 134 Y N 4.917 125.228 120.300 0.019 0.000 2.393 134 Y HA 0.547 5.102 4.550 0.009 0.000 0.338 134 Y C 1.083 176.997 175.900 0.022 0.000 1.029 134 Y CA 0.296 58.407 58.100 0.019 0.000 1.239 134 Y CB 1.135 39.604 38.460 0.014 0.000 1.170 134 Y HN 0.774 nan 8.280 nan 0.000 0.515 135 G N 1.224 110.119 108.800 0.158 0.000 2.497 135 G HA2 0.286 4.251 3.960 0.009 0.000 0.686 135 G HA3 0.286 4.251 3.960 0.009 0.000 0.686 135 G C -0.457 174.486 174.900 0.072 0.000 1.288 135 G CA -0.335 44.828 45.100 0.104 0.000 0.899 135 G HN 1.074 nan 8.290 nan 0.000 0.608 136 A N -0.622 122.235 122.820 0.062 0.000 2.631 136 A HA 0.774 5.099 4.320 0.009 0.000 0.258 136 A C 1.210 178.829 177.584 0.058 0.000 1.027 136 A CA 1.164 53.235 52.037 0.057 0.000 1.015 136 A CB -0.117 18.911 19.000 0.047 0.000 1.206 136 A HN 2.322 nan 8.150 nan 0.000 0.556 137 G N -0.657 108.176 108.800 0.055 0.000 2.485 137 G HA2 0.402 4.367 3.960 0.009 0.000 0.260 137 G HA3 0.402 4.367 3.960 0.009 0.000 0.260 137 G C 1.212 176.150 174.900 0.063 0.000 1.459 137 G CA 0.272 45.403 45.100 0.051 0.000 1.060 137 G HN 0.661 nan 8.290 nan 0.000 0.546 138 G N -0.292 108.541 108.800 0.056 0.000 2.442 138 G HA2 0.024 3.989 3.960 0.009 0.000 0.219 138 G HA3 0.024 3.989 3.960 0.009 0.000 0.219 138 G C 1.924 176.869 174.900 0.075 0.000 1.141 138 G CA 1.923 47.061 45.100 0.063 0.000 0.763 138 G HN 0.875 nan 8.290 nan 0.000 0.554 139 A N 1.258 124.120 122.820 0.069 0.000 1.855 139 A HA 0.327 4.653 4.320 0.009 0.000 0.215 139 A C 2.852 180.488 177.584 0.085 0.000 1.191 139 A CA 2.258 54.341 52.037 0.076 0.000 0.613 139 A CB -0.980 18.058 19.000 0.064 0.000 0.829 139 A HN 0.853 nan 8.150 nan 0.000 0.442 140 A N -0.456 122.412 122.820 0.079 0.000 1.978 140 A HA -0.195 4.130 4.320 0.009 0.000 0.220 140 A C 2.244 179.890 177.584 0.103 0.000 1.170 140 A CA 1.840 53.925 52.037 0.079 0.000 0.636 140 A CB -0.512 18.529 19.000 0.069 0.000 0.810 140 A HN 0.575 nan 8.150 nan 0.000 0.448 141 R N -0.500 120.077 120.500 0.128 0.000 2.066 141 R HA -0.061 4.284 4.340 0.009 0.000 0.232 141 R C 2.351 178.814 176.300 0.272 0.000 1.131 141 R CA 1.399 57.624 56.100 0.208 0.000 0.955 141 R CB -0.406 30.007 30.300 0.189 0.000 0.851 141 R HN 0.425 nan 8.270 nan 0.000 0.432 142 A N 0.382 123.307 122.820 0.176 0.000 1.877 142 A HA -0.095 4.230 4.320 0.009 0.000 0.216 142 A C 2.278 179.962 177.584 0.166 0.000 1.186 142 A CA 1.578 53.710 52.037 0.158 0.000 0.620 142 A CB -0.625 18.437 19.000 0.104 0.000 0.822 142 A HN 0.225 nan 8.150 nan 0.000 0.443 143 V N 0.047 120.037 119.914 0.128 0.000 2.255 143 V HA -0.303 3.822 4.120 0.009 0.000 0.247 143 V C 3.086 179.236 176.094 0.093 0.000 1.051 143 V CA 2.175 64.533 62.300 0.097 0.000 1.018 143 V CB -1.452 30.416 31.823 0.075 0.000 0.641 143 V HN 0.631 nan 8.190 nan 0.000 0.445 144 A N -0.581 122.292 122.820 0.089 0.000 1.873 144 A HA -0.252 4.074 4.320 0.009 0.000 0.218 144 A C 2.079 179.675 177.584 0.020 0.000 1.193 144 A CA 2.162 54.215 52.037 0.027 0.000 0.629 144 A CB -0.940 18.053 19.000 -0.011 0.000 0.826 144 A HN 0.475 nan 8.150 nan 0.000 0.447 145 F N -0.353 119.615 119.950 0.030 0.000 2.307 145 F HA -0.147 4.385 4.527 0.008 0.000 0.301 145 F C 2.388 178.204 175.800 0.026 0.000 1.076 145 F CA 1.755 59.773 58.000 0.031 0.000 1.383 145 F CB 0.041 39.062 39.000 0.034 0.000 1.055 145 F HN 0.382 nan 8.300 nan 0.000 0.526 146 E N 0.218 120.529 120.200 0.185 0.000 2.099 146 E HA -0.001 4.354 4.350 0.009 0.000 0.191 146 E C 1.957 178.592 176.600 0.059 0.000 0.962 146 E CA 0.863 57.332 56.400 0.114 0.000 0.826 146 E CB -0.360 29.395 29.700 0.093 0.000 0.788 146 E HN 0.320 nan 8.360 nan 0.000 0.461 147 L N 0.241 121.487 121.223 0.039 0.000 2.465 147 L HA 0.114 4.460 4.340 0.009 0.000 0.224 147 L C 2.019 178.884 176.870 -0.007 0.000 1.145 147 L CA 0.748 55.594 54.840 0.010 0.000 0.834 147 L CB -0.305 41.755 42.059 0.002 0.000 0.944 147 L HN 0.178 nan 8.230 nan 0.000 0.451 148 A N -0.196 122.615 122.820 -0.015 0.000 2.169 148 A HA -0.065 4.260 4.320 0.009 0.000 0.212 148 A C 2.185 179.758 177.584 -0.019 0.000 1.153 148 A CA 0.466 52.478 52.037 -0.041 0.000 0.756 148 A CB -0.102 18.840 19.000 -0.097 0.000 0.813 148 A HN 0.254 nan 8.150 nan 0.000 0.471 149 K N 0.192 120.597 120.400 0.008 0.000 2.147 149 K HA -0.152 4.173 4.320 0.009 0.000 0.205 149 K C 0.243 176.848 176.600 0.008 0.000 1.049 149 K CA 1.520 57.819 56.287 0.020 0.000 0.936 149 K CB -0.046 32.477 32.500 0.039 0.000 0.722 149 K HN 0.714 nan 8.250 nan 0.000 0.446 150 D N -1.654 118.747 120.400 0.001 0.000 2.651 150 D HA 0.099 4.745 4.640 0.009 0.000 0.280 150 D C -0.380 175.913 176.300 -0.013 0.000 1.496 150 D CA -0.418 53.579 54.000 -0.004 0.000 0.792 150 D CB -0.158 40.641 40.800 -0.002 0.000 1.144 150 D HN -0.133 nan 8.370 nan 0.000 0.470 151 N N 0.041 118.729 118.700 -0.019 0.000 2.525 151 N HA 0.296 5.041 4.740 0.009 0.000 0.270 151 N C -1.169 174.318 175.510 -0.038 0.000 1.321 151 N CA -0.565 52.469 53.050 -0.027 0.000 0.797 151 N CB 1.639 40.111 38.487 -0.026 0.000 1.529 151 N HN -0.010 nan 8.380 nan 0.000 0.491 152 N N 0.992 119.665 118.700 -0.045 0.000 2.414 152 N HA 0.375 5.120 4.740 0.009 0.000 0.256 152 N C -0.401 175.067 175.510 -0.070 0.000 1.029 152 N CA -0.293 52.721 53.050 -0.060 0.000 0.948 152 N CB 1.085 39.535 38.487 -0.061 0.000 1.102 152 N HN 0.422 nan 8.380 nan 0.000 0.496 153 I N -0.471 120.050 120.570 -0.081 0.000 2.603 153 I HA 0.606 4.781 4.170 0.009 0.000 0.300 153 I C -0.915 175.136 176.117 -0.111 0.000 1.017 153 I CA -0.977 60.270 61.300 -0.088 0.000 1.098 153 I CB 1.710 39.664 38.000 -0.076 0.000 1.279 153 I HN 0.327 nan 8.210 nan 0.000 0.437 154 I N 6.317 126.813 120.570 -0.124 0.000 2.439 154 I HA 0.375 4.550 4.170 0.009 0.000 0.283 154 I C -0.517 175.519 176.117 -0.134 0.000 1.023 154 I CA -0.442 60.774 61.300 -0.140 0.000 1.100 154 I CB 1.872 39.774 38.000 -0.163 0.000 1.238 154 I HN 0.511 nan 8.210 nan 0.000 0.445 155 I N 6.121 126.649 120.570 -0.069 0.000 2.308 155 I HA 0.333 4.508 4.170 0.009 0.000 0.293 155 I C 0.646 176.760 176.117 -0.006 0.000 1.078 155 I CA -0.003 61.276 61.300 -0.035 0.000 1.292 155 I CB 0.770 38.784 38.000 0.023 0.000 1.423 155 I HN 0.573 nan 8.210 nan 0.000 0.493 156 A N 7.112 129.886 122.820 -0.076 0.000 2.305 156 A HA 0.611 4.936 4.320 0.009 0.000 0.322 156 A C -0.425 177.209 177.584 0.083 0.000 1.187 156 A CA -0.485 51.548 52.037 -0.008 0.000 0.825 156 A CB 0.938 19.874 19.000 -0.105 0.000 1.164 156 A HN 0.813 nan 8.150 nan 0.000 0.498 157 N N 0.599 119.364 118.700 0.108 0.000 2.591 157 N HA 0.219 4.964 4.740 0.009 0.000 0.263 157 N C 0.697 176.259 175.510 0.088 0.000 1.308 157 N CA -0.621 52.491 53.050 0.102 0.000 0.837 157 N CB 1.622 40.150 38.487 0.069 0.000 1.548 157 N HN 0.686 nan 8.380 nan 0.000 0.493 158 R N 0.030 120.572 120.500 0.071 0.000 2.070 158 R HA -0.062 4.283 4.340 0.009 0.000 0.233 158 R C 0.533 176.857 176.300 0.040 0.000 1.137 158 R CA 1.936 58.067 56.100 0.051 0.000 0.945 158 R CB -0.540 29.781 30.300 0.036 0.000 0.845 158 R HN 0.617 nan 8.270 nan 0.000 0.430 159 T N -0.171 114.401 114.554 0.030 0.000 2.891 159 T HA 0.253 4.608 4.350 0.009 0.000 0.315 159 T C 1.465 176.169 174.700 0.007 0.000 1.054 159 T CA -0.204 61.905 62.100 0.016 0.000 0.958 159 T CB 1.366 70.238 68.868 0.007 0.000 1.008 159 T HN 0.178 nan 8.240 nan 0.000 0.521 160 V N 0.978 120.899 119.914 0.011 0.000 2.324 160 V HA -0.207 3.919 4.120 0.009 0.000 0.250 160 V C 2.369 178.393 176.094 -0.116 0.000 1.060 160 V CA 1.488 63.781 62.300 -0.011 0.000 1.042 160 V CB -0.823 31.021 31.823 0.035 0.000 0.650 160 V HN 0.736 nan 8.190 nan 0.000 0.450 161 E N 0.834 120.975 120.200 -0.097 0.000 2.114 161 E HA -0.274 4.081 4.350 0.009 0.000 0.199 161 E C 2.167 178.695 176.600 -0.121 0.000 1.008 161 E CA 1.940 58.265 56.400 -0.124 0.000 0.810 161 E CB -0.537 29.122 29.700 -0.068 0.000 0.739 161 E HN 0.648 nan 8.360 nan 0.000 0.456 162 K N 0.303 120.663 120.400 -0.067 0.000 2.057 162 K HA -0.026 4.299 4.320 0.009 0.000 0.206 162 K C 2.151 178.726 176.600 -0.042 0.000 1.050 162 K CA 0.986 57.250 56.287 -0.038 0.000 0.935 162 K CB -0.140 32.357 32.500 -0.006 0.000 0.715 162 K HN 0.105 nan 8.250 nan 0.000 0.439 163 A N 1.358 124.147 122.820 -0.052 0.000 1.877 163 A HA -0.215 4.110 4.320 0.009 0.000 0.216 163 A C 2.079 179.608 177.584 -0.091 0.000 1.186 163 A CA 1.764 53.791 52.037 -0.017 0.000 0.620 163 A CB -0.522 18.511 19.000 0.055 0.000 0.822 163 A HN 0.442 nan 8.150 nan 0.000 0.443 164 E N -0.121 119.823 120.200 -0.427 0.000 2.038 164 E HA -0.186 4.169 4.350 0.009 0.000 0.195 164 E C 2.174 178.687 176.600 -0.146 0.000 1.000 164 E CA 1.257 57.250 56.400 -0.679 0.000 0.803 164 E CB -0.297 28.803 29.700 -1.001 0.000 0.750 164 E HN 0.519 nan 8.360 nan 0.000 0.448 165 A N 0.966 123.709 122.820 -0.128 0.000 1.908 165 A HA -0.201 4.125 4.320 0.009 0.000 0.218 165 A C 2.145 179.737 177.584 0.014 0.000 1.181 165 A CA 1.530 53.538 52.037 -0.049 0.000 0.627 165 A CB -0.694 18.281 19.000 -0.042 0.000 0.818 165 A HN 0.398 nan 8.150 nan 0.000 0.445 166 L N -0.418 120.822 121.223 0.030 0.000 2.056 166 L HA 0.023 4.368 4.340 0.009 0.000 0.207 166 L C 2.680 179.578 176.870 0.048 0.000 1.078 166 L CA 2.123 56.995 54.840 0.054 0.000 0.749 166 L CB -0.881 41.211 42.059 0.055 0.000 0.901 166 L HN 0.334 nan 8.230 nan 0.000 0.433 167 A N -0.659 122.237 122.820 0.127 0.000 1.933 167 A HA -0.238 4.087 4.320 0.009 0.000 0.218 167 A C 2.329 180.111 177.584 0.330 0.000 1.175 167 A CA 1.978 54.145 52.037 0.217 0.000 0.628 167 A CB -0.488 18.721 19.000 0.348 0.000 0.814 167 A HN 0.516 nan 8.150 nan 0.000 0.444 168 K N -0.732 119.849 120.400 0.302 0.000 2.057 168 K HA -0.118 4.207 4.320 0.009 0.000 0.206 168 K C 2.110 178.718 176.600 0.013 0.000 1.050 168 K CA 1.326 57.640 56.287 0.044 0.000 0.935 168 K CB -0.116 32.269 32.500 -0.191 0.000 0.715 168 K HN 0.639 nan 8.250 nan 0.000 0.439 169 E N 0.936 121.152 120.200 0.026 0.000 2.110 169 E HA -0.163 4.192 4.350 0.009 0.000 0.193 169 E C 1.908 178.504 176.600 -0.005 0.000 0.988 169 E CA 0.864 57.297 56.400 0.055 0.000 0.804 169 E CB 0.086 29.870 29.700 0.139 0.000 0.745 169 E HN 0.250 nan 8.360 nan 0.000 0.458 170 I N 0.595 121.052 120.570 -0.189 0.000 2.193 170 I HA -0.213 3.962 4.170 0.009 0.000 0.240 170 I C 2.627 178.658 176.117 -0.145 0.000 1.084 170 I CA 0.885 61.925 61.300 -0.434 0.000 1.365 170 I CB -0.428 37.248 38.000 -0.540 0.000 1.064 170 I HN 0.110 nan 8.210 nan 0.000 0.410 171 A N 0.468 123.276 122.820 -0.020 0.000 1.892 171 A HA -0.275 4.050 4.320 0.009 0.000 0.218 171 A C 2.326 179.931 177.584 0.035 0.000 1.188 171 A CA 1.988 54.055 52.037 0.050 0.000 0.631 171 A CB -0.637 18.478 19.000 0.190 0.000 0.822 171 A HN 0.463 nan 8.150 nan 0.000 0.447 172 E N 0.369 120.586 120.200 0.027 0.000 1.998 172 E HA -0.211 4.144 4.350 0.009 0.000 0.196 172 E C 1.981 178.608 176.600 0.046 0.000 1.003 172 E CA 1.755 58.169 56.400 0.025 0.000 0.829 172 E CB -0.402 29.306 29.700 0.013 0.000 0.777 172 E HN 0.608 nan 8.360 nan 0.000 0.460 173 K N 0.025 120.473 120.400 0.080 0.000 2.113 173 K HA -0.115 4.210 4.320 0.009 0.000 0.208 173 K C 2.212 178.878 176.600 0.111 0.000 1.047 173 K CA 1.385 57.749 56.287 0.128 0.000 0.928 173 K CB -0.174 32.488 32.500 0.270 0.000 0.716 173 K HN 0.241 nan 8.250 nan 0.000 0.446 174 L N 0.645 121.915 121.223 0.079 0.000 2.592 174 L HA 0.042 4.387 4.340 0.009 0.000 0.227 174 L C 0.313 177.206 176.870 0.038 0.000 1.127 174 L CA -0.250 54.626 54.840 0.061 0.000 0.884 174 L CB -0.487 41.591 42.059 0.032 0.000 1.065 174 L HN 0.386 nan 8.230 nan 0.000 0.457 175 N N 1.852 120.573 118.700 0.035 0.000 2.568 175 N HA -0.171 4.574 4.740 0.009 0.000 0.277 175 N C -0.670 174.855 175.510 0.025 0.000 1.200 175 N CA 0.515 53.583 53.050 0.030 0.000 0.702 175 N CB -0.176 38.327 38.487 0.028 0.000 0.889 175 N HN 0.255 nan 8.380 nan 0.000 0.546 176 K N 1.363 121.781 120.400 0.030 0.000 2.466 176 K HA 0.451 4.777 4.320 0.009 0.000 0.260 176 K C -0.540 176.092 176.600 0.053 0.000 1.011 176 K CA -0.575 55.728 56.287 0.028 0.000 0.871 176 K CB 0.858 33.364 32.500 0.011 0.000 1.404 176 K HN 0.178 nan 8.250 nan 0.000 0.450 177 K N 1.454 121.879 120.400 0.042 0.000 2.349 177 K HA 0.109 4.435 4.320 0.009 0.000 0.288 177 K C 0.449 177.107 176.600 0.097 0.000 1.058 177 K CA -0.177 56.148 56.287 0.064 0.000 0.953 177 K CB 0.255 32.770 32.500 0.026 0.000 0.997 177 K HN 0.378 nan 8.250 nan 0.000 0.477 178 F N 3.034 122.977 119.950 -0.011 0.000 1.991 178 F HA -0.164 4.368 4.527 0.008 0.000 0.298 178 F C 2.078 177.864 175.800 -0.023 0.000 1.225 178 F CA 2.359 60.358 58.000 -0.002 0.000 1.187 178 F CB -0.904 38.110 39.000 0.024 0.000 0.954 178 F HN 0.688 nan 8.300 nan 0.000 0.510 179 G N -1.010 107.634 108.800 -0.261 0.000 2.657 179 G HA2 -0.194 3.772 3.960 0.009 0.000 0.210 179 G HA3 -0.194 3.772 3.960 0.009 0.000 0.210 179 G C 1.212 175.955 174.900 -0.262 0.000 1.145 179 G CA 1.022 45.883 45.100 -0.399 0.000 0.776 179 G HN 0.601 nan 8.290 nan 0.000 0.540 180 E N -1.006 119.088 120.200 -0.177 0.000 2.756 180 E HA 0.098 4.454 4.350 0.009 0.000 0.192 180 E C 1.974 178.503 176.600 -0.118 0.000 1.022 180 E CA -0.101 56.223 56.400 -0.126 0.000 1.224 180 E CB 0.127 29.786 29.700 -0.068 0.000 1.252 180 E HN 0.340 nan 8.360 nan 0.000 0.494 181 E N 0.066 120.216 120.200 -0.084 0.000 2.112 181 E HA 0.012 4.367 4.350 0.009 0.000 0.190 181 E C -0.082 176.464 176.600 -0.091 0.000 0.979 181 E CA 0.653 57.011 56.400 -0.070 0.000 0.814 181 E CB 0.888 30.566 29.700 -0.037 0.000 0.762 181 E HN 0.010 nan 8.360 nan 0.000 0.460 182 V N 2.617 122.468 119.914 -0.105 0.000 2.305 182 V HA 0.216 4.341 4.120 0.009 0.000 0.275 182 V C -0.308 175.637 176.094 -0.247 0.000 1.020 182 V CA -0.541 61.691 62.300 -0.114 0.000 0.811 182 V CB 1.075 32.881 31.823 -0.028 0.000 1.031 182 V HN 0.046 nan 8.190 nan 0.000 0.439 183 K N 3.935 124.180 120.400 -0.258 0.000 2.211 183 K HA 0.846 5.171 4.320 0.009 0.000 0.237 183 K C -0.827 175.647 176.600 -0.209 0.000 1.002 183 K CA -0.614 55.437 56.287 -0.394 0.000 0.885 183 K CB 2.233 34.510 32.500 -0.372 0.000 1.136 183 K HN 0.522 nan 8.250 nan 0.000 0.448 184 F N -1.627 118.184 119.950 -0.231 0.000 2.629 184 F HA 0.739 5.272 4.527 0.009 0.000 0.316 184 F C -0.667 175.076 175.800 -0.096 0.000 1.081 184 F CA -0.796 57.130 58.000 -0.123 0.000 0.954 184 F CB 1.577 40.544 39.000 -0.054 0.000 1.337 184 F HN 0.633 nan 8.300 nan 0.000 0.474 185 S N -0.027 115.843 115.700 0.283 0.000 2.663 185 S HA 0.687 5.162 4.470 0.009 0.000 0.264 185 S C -0.684 174.013 174.600 0.162 0.000 1.112 185 S CA -0.574 57.727 58.200 0.169 0.000 0.823 185 S CB 0.523 63.710 63.200 -0.021 0.000 1.111 185 S HN 1.627 nan 8.310 nan 0.000 0.476 186 G N -0.358 108.513 108.800 0.120 0.000 2.563 186 G HA2 0.536 4.501 3.960 0.009 0.000 0.283 186 G HA3 0.536 4.501 3.960 0.009 0.000 0.283 186 G C 0.486 175.457 174.900 0.119 0.000 1.309 186 G CA -1.004 44.161 45.100 0.108 0.000 1.022 186 G HN 0.810 nan 8.290 nan 0.000 0.501 187 L N 0.465 121.770 121.223 0.135 0.000 2.622 187 L HA 0.045 4.390 4.340 0.009 0.000 0.233 187 L C 1.838 178.812 176.870 0.173 0.000 1.156 187 L CA 0.530 55.493 54.840 0.206 0.000 0.866 187 L CB -0.208 41.932 42.059 0.135 0.000 0.980 187 L HN 0.632 nan 8.230 nan 0.000 0.448 188 D N -0.499 119.966 120.400 0.109 0.000 2.289 188 D HA -0.070 4.576 4.640 0.009 0.000 0.207 188 D C 1.177 177.519 176.300 0.071 0.000 0.966 188 D CA 0.113 54.159 54.000 0.076 0.000 0.868 188 D CB -0.144 40.685 40.800 0.049 0.000 0.943 188 D HN 0.122 nan 8.370 nan 0.000 0.514 189 V N 3.386 123.342 119.914 0.069 0.000 2.832 189 V HA -0.114 4.012 4.120 0.009 0.000 0.299 189 V C 0.135 176.255 176.094 0.043 0.000 1.201 189 V CA 0.422 62.739 62.300 0.028 0.000 1.325 189 V CB 0.325 32.139 31.823 -0.015 0.000 0.871 189 V HN 0.282 nan 8.190 nan 0.000 0.509 190 D N 6.023 126.431 120.400 0.014 0.000 2.283 190 D HA 0.184 4.829 4.640 0.009 0.000 0.248 190 D C 0.189 176.495 176.300 0.010 0.000 1.072 190 D CA -0.583 53.428 54.000 0.018 0.000 0.929 190 D CB 1.508 42.310 40.800 0.004 0.000 1.182 190 D HN 0.496 nan 8.370 nan 0.000 0.433 191 L N 0.631 121.868 121.223 0.022 0.000 2.928 191 L HA 0.160 4.506 4.340 0.009 0.000 0.236 191 L C -0.049 176.822 176.870 0.001 0.000 1.290 191 L CA -0.384 54.465 54.840 0.015 0.000 1.099 191 L CB -0.314 41.770 42.059 0.041 0.000 1.437 191 L HN 0.137 nan 8.230 nan 0.000 0.493 192 D N 1.862 122.257 120.400 -0.007 0.000 2.344 192 D HA 0.272 4.917 4.640 0.009 0.000 0.253 192 D C 1.230 177.519 176.300 -0.018 0.000 1.255 192 D CA 0.743 54.736 54.000 -0.011 0.000 0.894 192 D CB 1.558 42.350 40.800 -0.013 0.000 1.067 192 D HN 0.435 nan 8.370 nan 0.000 0.492 193 G N 1.760 110.551 108.800 -0.015 0.000 2.176 193 G HA2 -0.264 3.701 3.960 0.009 0.000 0.232 193 G HA3 -0.264 3.701 3.960 0.009 0.000 0.232 193 G C 0.395 175.282 174.900 -0.022 0.000 0.986 193 G CA -0.303 44.785 45.100 -0.020 0.000 0.643 193 G HN 0.485 nan 8.290 nan 0.000 0.522 194 V N 2.250 122.153 119.914 -0.019 0.000 2.439 194 V HA 0.223 4.348 4.120 0.009 0.000 0.271 194 V C 1.232 177.320 176.094 -0.011 0.000 1.040 194 V CA 0.391 62.678 62.300 -0.021 0.000 1.002 194 V CB 1.252 33.064 31.823 -0.018 0.000 1.000 194 V HN 0.306 nan 8.190 nan 0.000 0.477 195 D N 4.383 124.774 120.400 -0.016 0.000 2.162 195 D HA 0.100 4.745 4.640 0.009 0.000 0.203 195 D C 0.436 176.734 176.300 -0.003 0.000 0.967 195 D CA 1.446 55.441 54.000 -0.010 0.000 0.840 195 D CB 0.650 41.441 40.800 -0.014 0.000 0.972 195 D HN 0.458 nan 8.370 nan 0.000 0.482 196 I N 0.976 121.543 120.570 -0.005 0.000 2.692 196 I HA 0.295 4.470 4.170 0.009 0.000 0.293 196 I C -0.682 175.439 176.117 0.007 0.000 1.200 196 I CA -0.997 60.306 61.300 0.005 0.000 1.036 196 I CB 2.801 40.802 38.000 0.001 0.000 1.258 196 I HN -0.196 nan 8.210 nan 0.000 0.421 197 I N 3.713 124.308 120.570 0.042 0.000 2.474 197 I HA 0.692 4.867 4.170 0.009 0.000 0.294 197 I C -1.174 175.006 176.117 0.105 0.000 1.005 197 I CA -0.660 60.687 61.300 0.077 0.000 1.113 197 I CB 2.033 40.155 38.000 0.203 0.000 1.289 197 I HN 0.426 nan 8.210 nan 0.000 0.436 198 I N 4.616 125.248 120.570 0.104 0.000 2.418 198 I HA 0.292 4.467 4.170 0.009 0.000 0.287 198 I C -0.613 175.616 176.117 0.186 0.000 1.008 198 I CA -0.512 60.856 61.300 0.113 0.000 1.104 198 I CB 1.776 39.813 38.000 0.063 0.000 1.264 198 I HN 0.609 nan 8.210 nan 0.000 0.438 199 N N 5.361 124.165 118.700 0.175 0.000 2.406 199 N HA 0.393 5.138 4.740 0.009 0.000 0.251 199 N C -0.043 175.533 175.510 0.110 0.000 1.069 199 N CA -0.150 53.002 53.050 0.169 0.000 0.947 199 N CB 1.356 39.890 38.487 0.080 0.000 1.111 199 N HN 0.713 nan 8.380 nan 0.000 0.497 200 A N 2.775 125.667 122.820 0.120 0.000 2.827 200 A HA 0.279 4.604 4.320 0.009 0.000 0.300 200 A C 0.319 177.941 177.584 0.063 0.000 1.237 200 A CA -0.346 51.739 52.037 0.079 0.000 0.964 200 A CB -0.589 18.459 19.000 0.080 0.000 1.143 200 A HN 0.658 nan 8.150 nan 0.000 0.554 201 T N -4.390 110.195 114.554 0.052 0.000 2.916 201 T HA 0.625 4.980 4.350 0.009 0.000 0.292 201 T C -2.796 171.903 174.700 -0.002 0.000 1.064 201 T CA -1.752 60.365 62.100 0.028 0.000 1.011 201 T CB 1.855 70.742 68.868 0.032 0.000 1.152 201 T HN -0.092 nan 8.240 nan 0.000 0.510 202 P HA 0.351 nan 4.420 nan 0.000 0.253 202 P C -0.002 177.281 177.300 -0.029 0.000 1.260 202 P CA -0.168 62.914 63.100 -0.030 0.000 0.800 202 P CB -0.192 31.489 31.700 -0.032 0.000 1.162 203 I N 0.484 121.038 120.570 -0.026 0.000 2.664 203 I HA 0.062 4.237 4.170 0.009 0.000 0.284 203 I C 1.551 177.652 176.117 -0.027 0.000 1.154 203 I CA 0.953 62.234 61.300 -0.032 0.000 1.402 203 I CB -0.406 37.568 38.000 -0.044 0.000 1.395 203 I HN 0.239 nan 8.210 nan 0.000 0.545 204 G N 5.284 114.072 108.800 -0.021 0.000 2.213 204 G HA2 -0.277 3.688 3.960 0.009 0.000 0.226 204 G HA3 -0.277 3.688 3.960 0.009 0.000 0.226 204 G C 0.297 175.205 174.900 0.012 0.000 0.992 204 G CA -0.097 45.000 45.100 -0.006 0.000 0.632 204 G HN 0.566 nan 8.290 nan 0.000 0.511 205 M N 1.213 120.815 119.600 0.003 0.000 2.238 205 M HA 0.589 5.074 4.480 0.009 0.000 0.347 205 M C 0.725 177.060 176.300 0.057 0.000 1.173 205 M CA -0.911 54.403 55.300 0.023 0.000 1.147 205 M CB 0.471 33.059 32.600 -0.020 0.000 1.547 205 M HN 0.267 nan 8.290 nan 0.000 0.455 206 Y N 6.847 127.134 120.300 -0.022 0.000 2.805 206 Y HA 0.095 4.648 4.550 0.006 0.000 0.337 206 Y C -2.013 173.872 175.900 -0.025 0.000 1.252 206 Y CA -0.573 57.518 58.100 -0.015 0.000 1.515 206 Y CB 0.365 38.824 38.460 -0.003 0.000 1.305 206 Y HN 0.582 nan 8.280 nan 0.000 0.600 207 P HA 0.041 nan 4.420 nan 0.000 0.251 207 P C -0.616 176.510 177.300 -0.291 0.000 1.223 207 P CA 0.738 63.279 63.100 -0.932 0.000 0.796 207 P CB 0.378 31.492 31.700 -0.977 0.000 1.068 208 N N 1.075 119.672 118.700 -0.171 0.000 3.331 208 N HA 0.106 4.851 4.740 0.009 0.000 0.303 208 N C 1.119 176.610 175.510 -0.031 0.000 1.326 208 N CA 0.051 53.050 53.050 -0.084 0.000 1.207 208 N CB 0.186 38.627 38.487 -0.076 0.000 1.477 208 N HN 0.327 nan 8.380 nan 0.000 0.541 209 I N -1.870 118.702 120.570 0.003 0.000 2.852 209 I HA 0.004 4.180 4.170 0.009 0.000 0.264 209 I C 0.888 177.015 176.117 0.016 0.000 1.179 209 I CA 0.731 62.051 61.300 0.033 0.000 1.480 209 I CB -0.035 38.014 38.000 0.083 0.000 1.111 209 I HN -0.087 nan 8.210 nan 0.000 0.441 210 D N 3.291 123.695 120.400 0.007 0.000 2.400 210 D HA 0.049 4.695 4.640 0.009 0.000 0.243 210 D C 0.645 176.941 176.300 -0.008 0.000 1.184 210 D CA -0.000 54.001 54.000 0.002 0.000 0.853 210 D CB -0.402 40.400 40.800 0.003 0.000 0.944 210 D HN 0.386 nan 8.370 nan 0.000 0.501 211 V N -3.213 116.694 119.914 -0.012 0.000 2.973 211 V HA 0.412 4.537 4.120 0.009 0.000 0.314 211 V C 0.209 176.291 176.094 -0.020 0.000 1.066 211 V CA -1.160 61.129 62.300 -0.019 0.000 1.021 211 V CB 1.635 33.444 31.823 -0.024 0.000 1.076 211 V HN -0.100 nan 8.190 nan 0.000 0.462 212 E N 3.470 123.656 120.200 -0.024 0.000 2.360 212 E HA 0.285 4.640 4.350 0.009 0.000 0.269 212 E C -2.186 174.390 176.600 -0.041 0.000 1.022 212 E CA -1.453 54.930 56.400 -0.028 0.000 0.887 212 E CB 0.645 30.329 29.700 -0.027 0.000 0.990 212 E HN 0.723 nan 8.360 nan 0.000 0.426 213 P HA -0.132 nan 4.420 nan 0.000 0.270 213 P C 0.619 177.856 177.300 -0.106 0.000 1.216 213 P CA 0.063 63.122 63.100 -0.068 0.000 0.788 213 P CB 0.710 32.373 31.700 -0.060 0.000 0.883 214 I N 0.645 121.118 120.570 -0.161 0.000 2.756 214 I HA -0.045 4.130 4.170 0.009 0.000 0.262 214 I C 0.598 176.526 176.117 -0.315 0.000 1.225 214 I CA 0.975 62.113 61.300 -0.269 0.000 1.472 214 I CB 0.084 37.835 38.000 -0.414 0.000 1.094 214 I HN 0.162 nan 8.210 nan 0.000 0.454 215 V N 1.367 121.152 119.914 -0.216 0.000 2.789 215 V HA 0.320 4.445 4.120 0.009 0.000 0.300 215 V C -0.375 175.673 176.094 -0.076 0.000 1.184 215 V CA -1.012 61.200 62.300 -0.147 0.000 0.930 215 V CB 1.445 33.178 31.823 -0.149 0.000 1.041 215 V HN -0.071 nan 8.190 nan 0.000 0.430 216 K N 3.374 123.745 120.400 -0.048 0.000 2.143 216 K HA 0.420 4.745 4.320 0.009 0.000 0.239 216 K C 1.407 177.996 176.600 -0.019 0.000 1.048 216 K CA 0.426 56.695 56.287 -0.029 0.000 0.867 216 K CB 0.615 33.103 32.500 -0.020 0.000 1.088 216 K HN 0.878 nan 8.250 nan 0.000 0.510 217 A N 1.051 123.863 122.820 -0.013 0.000 1.930 217 A HA -0.154 4.171 4.320 0.009 0.000 0.217 217 A C 1.963 179.545 177.584 -0.002 0.000 1.175 217 A CA 1.608 53.641 52.037 -0.007 0.000 0.627 217 A CB -0.445 18.552 19.000 -0.006 0.000 0.815 217 A HN 0.769 nan 8.150 nan 0.000 0.443 218 E N 0.366 120.564 120.200 -0.003 0.000 2.136 218 E HA -0.224 4.132 4.350 0.009 0.000 0.202 218 E C 1.770 178.373 176.600 0.004 0.000 1.019 218 E CA 1.860 58.260 56.400 0.000 0.000 0.819 218 E CB -0.186 29.513 29.700 -0.000 0.000 0.739 218 E HN 0.587 nan 8.360 nan 0.000 0.458 219 K N -0.088 120.316 120.400 0.007 0.000 2.459 219 K HA 0.105 4.430 4.320 0.009 0.000 0.193 219 K C 0.065 176.676 176.600 0.018 0.000 1.030 219 K CA 0.007 56.303 56.287 0.015 0.000 1.026 219 K CB 0.144 32.659 32.500 0.025 0.000 0.809 219 K HN 0.115 nan 8.250 nan 0.000 0.504 220 L N 1.403 122.634 121.223 0.013 0.000 2.375 220 L HA 0.265 4.610 4.340 0.009 0.000 0.271 220 L C 0.367 177.244 176.870 0.011 0.000 1.107 220 L CA -0.327 54.521 54.840 0.014 0.000 0.806 220 L CB 0.918 42.983 42.059 0.009 0.000 1.146 220 L HN 0.006 nan 8.230 nan 0.000 0.447 221 R N 0.647 121.155 120.500 0.012 0.000 2.922 221 R HA 0.264 4.609 4.340 0.009 0.000 0.256 221 R C 0.313 176.618 176.300 0.008 0.000 1.138 221 R CA -0.840 55.266 56.100 0.009 0.000 0.995 221 R CB 1.635 31.940 30.300 0.008 0.000 1.226 221 R HN 0.588 nan 8.270 nan 0.000 0.481 222 E N 0.938 121.141 120.200 0.006 0.000 2.102 222 E HA -0.121 4.234 4.350 0.009 0.000 0.190 222 E C 0.422 177.025 176.600 0.005 0.000 0.971 222 E CA 1.119 57.522 56.400 0.005 0.000 0.821 222 E CB 0.144 29.846 29.700 0.003 0.000 0.777 222 E HN 0.642 nan 8.360 nan 0.000 0.460 223 D N 0.317 120.719 120.400 0.004 0.000 2.411 223 D HA -0.143 4.502 4.640 0.009 0.000 0.226 223 D C 0.856 177.159 176.300 0.004 0.000 0.988 223 D CA 0.626 54.627 54.000 0.002 0.000 0.938 223 D CB -0.278 40.522 40.800 0.000 0.000 0.883 223 D HN 0.213 nan 8.370 nan 0.000 0.525 224 M N -0.318 119.287 119.600 0.008 0.000 2.649 224 M HA 0.437 4.922 4.480 0.009 0.000 0.294 224 M C -0.681 175.627 176.300 0.013 0.000 1.206 224 M CA -1.069 54.238 55.300 0.011 0.000 0.928 224 M CB 2.564 35.175 32.600 0.018 0.000 1.571 224 M HN -0.339 nan 8.290 nan 0.000 0.501 225 V N 1.651 121.576 119.914 0.017 0.000 2.482 225 V HA 0.341 4.466 4.120 0.009 0.000 0.295 225 V C -0.852 175.261 176.094 0.031 0.000 1.026 225 V CA -0.722 61.590 62.300 0.020 0.000 0.856 225 V CB 1.818 33.650 31.823 0.014 0.000 1.001 225 V HN 0.558 nan 8.190 nan 0.000 0.424 226 V N 6.153 126.088 119.914 0.035 0.000 2.293 226 V HA 0.438 4.563 4.120 0.009 0.000 0.275 226 V C 0.016 176.140 176.094 0.049 0.000 1.021 226 V CA -0.219 62.110 62.300 0.048 0.000 0.815 226 V CB 1.285 33.134 31.823 0.044 0.000 1.025 226 V HN 0.901 nan 8.190 nan 0.000 0.448 227 M N 3.969 123.603 119.600 0.057 0.000 2.264 227 M HA 0.527 5.012 4.480 0.009 0.000 0.352 227 M C -1.059 175.282 176.300 0.069 0.000 1.173 227 M CA -0.255 55.080 55.300 0.059 0.000 1.075 227 M CB 1.337 33.971 32.600 0.056 0.000 1.621 227 M HN 0.578 nan 8.290 nan 0.000 0.457 228 D N 4.442 124.882 120.400 0.066 0.000 2.425 228 D HA 0.264 4.909 4.640 0.009 0.000 0.240 228 D C 0.583 176.926 176.300 0.072 0.000 1.080 228 D CA -0.312 53.725 54.000 0.062 0.000 0.836 228 D CB 1.303 42.131 40.800 0.047 0.000 1.125 228 D HN 0.751 nan 8.370 nan 0.000 0.525 229 L N 3.133 124.396 121.223 0.067 0.000 2.275 229 L HA 0.042 4.387 4.340 0.009 0.000 0.215 229 L C 1.204 178.094 176.870 0.033 0.000 1.119 229 L CA 0.545 55.429 54.840 0.074 0.000 0.790 229 L CB -0.261 41.836 42.059 0.062 0.000 0.919 229 L HN 0.411 nan 8.230 nan 0.000 0.443 230 I N -0.179 120.383 120.570 -0.014 0.000 2.892 230 I HA -0.187 3.988 4.170 0.009 0.000 0.287 230 I C 0.340 176.465 176.117 0.014 0.000 1.205 230 I CA 0.457 61.697 61.300 -0.099 0.000 1.409 230 I CB 0.334 38.305 38.000 -0.049 0.000 1.367 230 I HN 0.124 nan 8.210 nan 0.000 0.597 231 Y N 2.402 122.744 120.300 0.070 0.000 2.750 231 Y HA 0.421 4.976 4.550 0.008 0.000 0.247 231 Y C -0.384 175.564 175.900 0.080 0.000 1.098 231 Y CA -1.192 56.951 58.100 0.072 0.000 1.120 231 Y CB -0.662 37.851 38.460 0.088 0.000 1.210 231 Y HN 0.570 nan 8.280 nan 0.000 0.601 232 N N 2.429 121.238 118.700 0.182 0.000 2.932 232 N HA 0.207 4.952 4.740 0.009 0.000 0.242 232 N C -3.477 172.102 175.510 0.116 0.000 1.351 232 N CA -1.172 51.974 53.050 0.159 0.000 0.785 232 N CB 1.969 40.565 38.487 0.182 0.000 1.501 232 N HN -0.028 nan 8.380 nan 0.000 0.584 233 P HA 0.150 nan 4.420 nan 0.000 0.278 233 P C 0.900 178.249 177.300 0.082 0.000 1.258 233 P CA -0.570 62.573 63.100 0.070 0.000 0.811 233 P CB 1.747 33.474 31.700 0.045 0.000 1.063 234 L N 0.302 121.571 121.223 0.078 0.000 1.990 234 L HA -0.113 4.232 4.340 0.009 0.000 0.213 234 L C 1.575 178.479 176.870 0.058 0.000 1.072 234 L CA 1.896 56.783 54.840 0.079 0.000 0.755 234 L CB -1.239 40.850 42.059 0.050 0.000 0.889 234 L HN 0.550 nan 8.230 nan 0.000 0.432 235 E N 0.200 120.424 120.200 0.039 0.000 2.001 235 E HA 0.184 4.540 4.350 0.009 0.000 0.279 235 E C 0.031 176.649 176.600 0.029 0.000 1.045 235 E CA -0.282 56.136 56.400 0.030 0.000 0.833 235 E CB 0.405 30.117 29.700 0.020 0.000 1.077 235 E HN 0.339 nan 8.360 nan 0.000 0.397 236 T N -0.214 114.357 114.554 0.028 0.000 2.771 236 T HA 0.076 4.432 4.350 0.009 0.000 0.290 236 T C 1.549 176.256 174.700 0.012 0.000 1.005 236 T CA -0.147 61.966 62.100 0.022 0.000 0.944 236 T CB 1.068 69.947 68.868 0.017 0.000 1.147 236 T HN 0.323 nan 8.240 nan 0.000 0.534 237 V N -0.962 118.955 119.914 0.005 0.000 2.970 237 V HA 0.044 4.169 4.120 0.009 0.000 0.260 237 V C 2.210 178.297 176.094 -0.011 0.000 1.100 237 V CA 1.213 63.511 62.300 -0.003 0.000 1.122 237 V CB -1.404 30.414 31.823 -0.009 0.000 0.721 237 V HN 0.712 nan 8.190 nan 0.000 0.483 238 L N -0.140 121.074 121.223 -0.014 0.000 2.131 238 L HA 0.153 4.498 4.340 0.009 0.000 0.206 238 L C 2.179 179.045 176.870 -0.006 0.000 1.087 238 L CA 1.727 56.554 54.840 -0.021 0.000 0.767 238 L CB -0.435 41.607 42.059 -0.028 0.000 0.917 238 L HN 0.255 nan 8.230 nan 0.000 0.441 239 L N -0.520 120.706 121.223 0.005 0.000 2.240 239 L HA -0.118 4.227 4.340 0.009 0.000 0.211 239 L C 2.536 179.411 176.870 0.008 0.000 1.106 239 L CA 1.010 55.857 54.840 0.011 0.000 0.793 239 L CB -0.517 41.553 42.059 0.019 0.000 0.927 239 L HN 0.344 nan 8.230 nan 0.000 0.446 240 K N 0.791 121.194 120.400 0.005 0.000 1.984 240 K HA -0.245 4.081 4.320 0.009 0.000 0.209 240 K C 1.990 178.590 176.600 0.000 0.000 1.046 240 K CA 1.573 57.862 56.287 0.003 0.000 0.934 240 K CB 0.048 32.549 32.500 0.002 0.000 0.717 240 K HN -0.025 nan 8.250 nan 0.000 0.438 241 E N 0.185 120.383 120.200 -0.004 0.000 2.171 241 E HA -0.162 4.193 4.350 0.009 0.000 0.197 241 E C 1.386 177.985 176.600 -0.002 0.000 0.997 241 E CA 1.518 57.914 56.400 -0.006 0.000 0.810 241 E CB -0.114 29.577 29.700 -0.014 0.000 0.738 241 E HN 0.459 nan 8.360 nan 0.000 0.467 242 A N -0.404 122.417 122.820 0.002 0.000 2.178 242 A HA 0.039 4.364 4.320 0.009 0.000 0.211 242 A C 1.910 179.498 177.584 0.007 0.000 1.157 242 A CA 0.796 52.837 52.037 0.006 0.000 0.780 242 A CB -0.150 18.857 19.000 0.012 0.000 0.828 242 A HN 0.127 nan 8.150 nan 0.000 0.476 243 K N 1.045 121.449 120.400 0.005 0.000 2.262 243 K HA -0.023 4.302 4.320 0.009 0.000 0.200 243 K C 1.321 177.923 176.600 0.003 0.000 1.049 243 K CA 1.035 57.325 56.287 0.005 0.000 0.979 243 K CB -0.065 32.438 32.500 0.005 0.000 0.773 243 K HN 0.477 nan 8.250 nan 0.000 0.474 244 K N 0.816 121.218 120.400 0.002 0.000 2.630 244 K HA 0.038 4.363 4.320 0.009 0.000 0.204 244 K C 0.261 176.862 176.600 0.002 0.000 1.024 244 K CA 0.504 56.792 56.287 0.001 0.000 1.157 244 K CB 0.421 32.921 32.500 -0.000 0.000 0.899 244 K HN 0.091 nan 8.250 nan 0.000 0.501 245 V N -3.980 115.935 119.914 0.003 0.000 3.861 245 V HA 0.184 4.310 4.120 0.009 0.000 0.454 245 V C -0.641 175.455 176.094 0.004 0.000 1.667 245 V CA -0.824 61.478 62.300 0.003 0.000 1.793 245 V CB -0.876 30.950 31.823 0.004 0.000 1.098 245 V HN 0.287 nan 8.190 nan 0.000 0.544 246 N N 1.135 119.838 118.700 0.004 0.000 2.696 246 N HA -0.177 4.568 4.740 0.009 0.000 0.249 246 N C 0.385 175.899 175.510 0.006 0.000 1.090 246 N CA 1.185 54.238 53.050 0.004 0.000 0.716 246 N CB -0.988 37.501 38.487 0.003 0.000 1.020 246 N HN 1.285 nan 8.380 nan 0.000 0.548 247 A N -0.042 122.782 122.820 0.008 0.000 2.322 247 A HA 0.483 4.808 4.320 0.009 0.000 0.269 247 A C 0.703 178.293 177.584 0.011 0.000 1.094 247 A CA -0.356 51.687 52.037 0.010 0.000 0.807 247 A CB 0.546 19.554 19.000 0.014 0.000 1.047 247 A HN 0.173 nan 8.150 nan 0.000 0.487 248 K N 2.070 122.477 120.400 0.012 0.000 2.228 248 K HA 0.205 4.530 4.320 0.009 0.000 0.284 248 K C 0.290 176.900 176.600 0.018 0.000 1.088 248 K CA 0.434 56.728 56.287 0.013 0.000 0.941 248 K CB -0.803 31.703 32.500 0.010 0.000 1.158 248 K HN 0.739 nan 8.250 nan 0.000 0.438 249 T N 1.930 116.495 114.554 0.019 0.000 2.910 249 T HA 0.587 4.942 4.350 0.009 0.000 0.293 249 T C 0.380 175.097 174.700 0.029 0.000 1.015 249 T CA -0.727 61.388 62.100 0.024 0.000 1.094 249 T CB 0.554 69.435 68.868 0.022 0.000 0.968 249 T HN 0.418 nan 8.240 nan 0.000 0.521 250 I N 3.164 123.756 120.570 0.038 0.000 2.571 250 I HA 0.324 4.499 4.170 0.009 0.000 0.289 250 I C -0.212 175.940 176.117 0.058 0.000 1.115 250 I CA -1.175 60.154 61.300 0.047 0.000 1.045 250 I CB 1.977 40.007 38.000 0.050 0.000 1.238 250 I HN 0.804 nan 8.210 nan 0.000 0.424 251 N N 4.172 122.911 118.700 0.064 0.000 2.447 251 N HA 0.216 4.962 4.740 0.009 0.000 0.271 251 N C 1.008 176.586 175.510 0.113 0.000 1.226 251 N CA -0.354 52.745 53.050 0.081 0.000 0.980 251 N CB 1.110 39.640 38.487 0.073 0.000 1.206 251 N HN 0.675 nan 8.380 nan 0.000 0.558 252 G N -0.271 108.623 108.800 0.157 0.000 2.498 252 G HA2 -0.208 3.757 3.960 0.009 0.000 0.219 252 G HA3 -0.208 3.757 3.960 0.009 0.000 0.219 252 G C 1.268 176.308 174.900 0.234 0.000 1.119 252 G CA 0.335 45.575 45.100 0.234 0.000 0.766 252 G HN 0.470 nan 8.290 nan 0.000 0.552 253 L N 1.610 122.917 121.223 0.141 0.000 2.081 253 L HA -0.006 4.339 4.340 0.009 0.000 0.212 253 L C 2.765 179.650 176.870 0.026 0.000 1.080 253 L CA 2.129 56.984 54.840 0.025 0.000 0.754 253 L CB -0.882 41.164 42.059 -0.022 0.000 0.893 253 L HN 0.175 nan 8.230 nan 0.000 0.433 254 G N -1.078 107.784 108.800 0.103 0.000 2.459 254 G HA2 -0.356 3.610 3.960 0.009 0.000 0.217 254 G HA3 -0.356 3.610 3.960 0.009 0.000 0.217 254 G C 1.645 176.715 174.900 0.284 0.000 1.183 254 G CA 1.008 46.234 45.100 0.211 0.000 0.776 254 G HN 0.447 nan 8.290 nan 0.000 0.552 255 M N -0.247 119.480 119.600 0.212 0.000 2.086 255 M HA 0.003 4.488 4.480 0.009 0.000 0.261 255 M C 2.443 178.842 176.300 0.165 0.000 1.067 255 M CA 1.420 56.840 55.300 0.200 0.000 1.116 255 M CB -0.190 32.513 32.600 0.172 0.000 1.348 255 M HN 0.241 nan 8.290 nan 0.000 0.407 256 L N 1.043 122.350 121.223 0.139 0.000 2.013 256 L HA -0.226 4.119 4.340 0.009 0.000 0.212 256 L C 1.987 178.846 176.870 -0.017 0.000 1.073 256 L CA 2.047 56.930 54.840 0.072 0.000 0.753 256 L CB -0.717 41.310 42.059 -0.053 0.000 0.890 256 L HN 0.401 nan 8.230 nan 0.000 0.432 257 I N -1.925 118.578 120.570 -0.111 0.000 2.163 257 I HA -0.300 3.875 4.170 0.009 0.000 0.240 257 I C 2.290 178.253 176.117 -0.257 0.000 1.081 257 I CA 1.347 62.488 61.300 -0.265 0.000 1.353 257 I CB -0.501 37.237 38.000 -0.436 0.000 1.054 257 I HN 0.204 nan 8.210 nan 0.000 0.407 258 Y N 0.867 121.134 120.300 -0.056 0.000 2.224 258 Y HA -0.284 4.271 4.550 0.009 0.000 0.289 258 Y C 2.731 178.614 175.900 -0.028 0.000 1.146 258 Y CA 1.380 59.450 58.100 -0.049 0.000 1.182 258 Y CB -0.691 37.751 38.460 -0.029 0.000 0.983 258 Y HN 0.251 nan 8.280 nan 0.000 0.524 259 Q N 0.695 120.581 119.800 0.143 0.000 2.112 259 Q HA -0.165 4.181 4.340 0.009 0.000 0.206 259 Q C 2.377 178.423 176.000 0.076 0.000 0.987 259 Q CA 2.012 57.880 55.803 0.109 0.000 0.858 259 Q CB -0.823 27.989 28.738 0.124 0.000 0.905 259 Q HN 0.525 nan 8.270 nan 0.000 0.420 260 G N 0.342 109.177 108.800 0.058 0.000 2.394 260 G HA2 -0.110 3.855 3.960 0.009 0.000 0.215 260 G HA3 -0.110 3.855 3.960 0.009 0.000 0.215 260 G C 1.619 176.531 174.900 0.021 0.000 1.165 260 G CA 1.265 46.421 45.100 0.093 0.000 0.784 260 G HN 0.548 nan 8.290 nan 0.000 0.535 261 A N 0.317 123.092 122.820 -0.076 0.000 1.948 261 A HA -0.029 4.296 4.320 0.009 0.000 0.220 261 A C 2.582 180.164 177.584 -0.003 0.000 1.177 261 A CA 2.104 54.091 52.037 -0.083 0.000 0.636 261 A CB -0.634 18.318 19.000 -0.081 0.000 0.815 261 A HN 0.299 nan 8.150 nan 0.000 0.449 262 V N -0.484 119.422 119.914 -0.014 0.000 2.453 262 V HA -0.163 3.962 4.120 0.009 0.000 0.247 262 V C 3.002 178.974 176.094 -0.202 0.000 1.048 262 V CA 1.695 63.955 62.300 -0.067 0.000 1.049 262 V CB -1.283 30.510 31.823 -0.050 0.000 0.672 262 V HN 0.619 nan 8.190 nan 0.000 0.457 263 A N -0.221 122.428 122.820 -0.285 0.000 1.877 263 A HA -0.240 4.086 4.320 0.009 0.000 0.216 263 A C 2.127 179.146 177.584 -0.943 0.000 1.186 263 A CA 1.968 53.542 52.037 -0.772 0.000 0.620 263 A CB -0.794 17.709 19.000 -0.828 0.000 0.822 263 A HN 0.485 nan 8.150 nan 0.000 0.443 264 F N 0.774 120.455 119.950 -0.449 0.000 2.087 264 F HA -0.292 4.240 4.527 0.008 0.000 0.299 264 F C 2.305 178.068 175.800 -0.062 0.000 1.100 264 F CA 2.531 60.520 58.000 -0.019 0.000 1.226 264 F CB -0.069 38.947 39.000 0.027 0.000 0.983 264 F HN 0.216 nan 8.300 nan 0.000 0.479 265 K N 0.969 121.453 120.400 0.140 0.000 2.032 265 K HA -0.183 4.142 4.320 0.009 0.000 0.209 265 K C 1.874 178.419 176.600 -0.092 0.000 1.048 265 K CA 2.159 58.482 56.287 0.059 0.000 0.927 265 K CB -0.765 31.739 32.500 0.008 0.000 0.712 265 K HN 0.470 nan 8.250 nan 0.000 0.441 266 I N -0.564 119.837 120.570 -0.281 0.000 2.264 266 I HA -0.278 3.897 4.170 0.009 0.000 0.248 266 I C 1.875 177.884 176.117 -0.181 0.000 1.111 266 I CA 1.070 62.153 61.300 -0.362 0.000 1.382 266 I CB -0.377 37.216 38.000 -0.678 0.000 1.060 266 I HN 0.283 nan 8.210 nan 0.000 0.418 267 W N 0.933 122.154 121.300 -0.131 0.000 2.441 267 W HA -0.065 4.600 4.660 0.008 0.000 0.302 267 W C 2.876 179.251 176.519 -0.240 0.000 1.191 267 W CA 1.753 58.988 57.345 -0.183 0.000 1.327 267 W CB -1.461 27.845 29.460 -0.256 0.000 1.128 267 W HN 0.253 nan 8.180 nan 0.000 0.522 268 T N -3.455 111.051 114.554 -0.079 0.000 3.037 268 T HA 0.330 4.685 4.350 0.009 0.000 0.252 268 T C 1.722 176.447 174.700 0.042 0.000 1.073 268 T CA 0.969 63.002 62.100 -0.112 0.000 1.091 268 T CB 0.064 68.768 68.868 -0.274 0.000 0.935 268 T HN 0.256 nan 8.240 nan 0.000 0.488 269 G N 1.097 109.923 108.800 0.044 0.000 2.162 269 G HA2 -0.195 3.771 3.960 0.009 0.000 0.260 269 G HA3 -0.195 3.771 3.960 0.009 0.000 0.260 269 G C 0.167 175.124 174.900 0.096 0.000 0.976 269 G CA 0.456 45.593 45.100 0.061 0.000 0.655 269 G HN 1.655 nan 8.290 nan 0.000 0.533 270 V N -3.138 116.869 119.914 0.155 0.000 2.823 270 V HA 0.842 4.967 4.120 0.009 0.000 0.312 270 V C -0.148 176.106 176.094 0.267 0.000 1.072 270 V CA -1.443 60.977 62.300 0.199 0.000 0.937 270 V CB 2.040 34.008 31.823 0.242 0.000 1.013 270 V HN 0.247 nan 8.190 nan 0.000 0.430 271 E N 5.132 125.423 120.200 0.151 0.000 2.289 271 E HA 0.414 4.769 4.350 0.009 0.000 0.278 271 E C -2.408 174.174 176.600 -0.029 0.000 1.032 271 E CA -1.595 54.851 56.400 0.076 0.000 0.854 271 E CB 1.467 31.184 29.700 0.028 0.000 1.046 271 E HN 0.726 nan 8.360 nan 0.000 0.409 272 P HA 0.035 nan 4.420 nan 0.000 0.281 272 P C -0.739 176.352 177.300 -0.348 0.000 1.264 272 P CA -0.628 62.122 63.100 -0.583 0.000 0.824 272 P CB 0.730 31.602 31.700 -1.380 0.000 1.092 273 N N 2.107 120.618 118.700 -0.314 0.000 2.401 273 N HA 0.027 4.772 4.740 0.009 0.000 0.255 273 N C 1.322 176.678 175.510 -0.256 0.000 1.110 273 N CA -0.222 52.699 53.050 -0.214 0.000 0.949 273 N CB 0.163 38.556 38.487 -0.156 0.000 1.110 273 N HN 0.153 nan 8.380 nan 0.000 0.490 274 I N 2.955 123.391 120.570 -0.224 0.000 2.335 274 I HA -0.225 3.950 4.170 0.009 0.000 0.251 274 I C 2.058 178.026 176.117 -0.248 0.000 1.129 274 I CA 1.127 62.260 61.300 -0.277 0.000 1.402 274 I CB -0.909 36.947 38.000 -0.240 0.000 1.069 274 I HN 0.695 nan 8.210 nan 0.000 0.424 275 E N 0.922 121.015 120.200 -0.177 0.000 2.152 275 E HA -0.120 4.235 4.350 0.009 0.000 0.192 275 E C 2.320 178.824 176.600 -0.161 0.000 0.983 275 E CA 0.749 57.059 56.400 -0.150 0.000 0.818 275 E CB 0.288 29.925 29.700 -0.104 0.000 0.758 275 E HN 0.238 nan 8.360 nan 0.000 0.467 276 V N 1.267 121.079 119.914 -0.171 0.000 2.261 276 V HA -0.322 3.803 4.120 0.009 0.000 0.246 276 V C 2.496 178.467 176.094 -0.205 0.000 1.047 276 V CA 2.038 64.237 62.300 -0.167 0.000 1.015 276 V CB -0.492 31.231 31.823 -0.167 0.000 0.642 276 V HN 0.389 nan 8.190 nan 0.000 0.446 277 M N -0.258 119.181 119.600 -0.268 0.000 2.073 277 M HA -0.271 4.214 4.480 0.009 0.000 0.258 277 M C 2.378 178.516 176.300 -0.270 0.000 1.070 277 M CA 2.375 57.490 55.300 -0.307 0.000 1.103 277 M CB -0.623 31.744 32.600 -0.389 0.000 1.321 277 M HN 0.303 nan 8.290 nan 0.000 0.405 278 K N 0.719 120.966 120.400 -0.255 0.000 2.032 278 K HA -0.173 4.152 4.320 0.009 0.000 0.209 278 K C 1.450 177.932 176.600 -0.197 0.000 1.048 278 K CA 1.913 58.065 56.287 -0.225 0.000 0.927 278 K CB -0.241 32.142 32.500 -0.195 0.000 0.712 278 K HN 0.450 nan 8.250 nan 0.000 0.441 279 N N -0.048 118.551 118.700 -0.169 0.000 2.223 279 N HA -0.151 4.594 4.740 0.009 0.000 0.185 279 N C 1.768 177.185 175.510 -0.156 0.000 1.016 279 N CA 0.757 53.721 53.050 -0.143 0.000 0.863 279 N CB -0.105 38.313 38.487 -0.115 0.000 0.983 279 N HN 0.311 nan 8.380 nan 0.000 0.429 280 A N 1.186 123.902 122.820 -0.173 0.000 1.897 280 A HA -0.058 4.267 4.320 0.009 0.000 0.215 280 A C 2.012 179.458 177.584 -0.229 0.000 1.181 280 A CA 0.865 52.799 52.037 -0.171 0.000 0.620 280 A CB -0.167 18.735 19.000 -0.163 0.000 0.821 280 A HN 0.099 nan 8.150 nan 0.000 0.443 281 I N -0.436 119.963 120.570 -0.285 0.000 2.277 281 I HA -0.087 4.088 4.170 0.009 0.000 0.243 281 I C 2.393 178.243 176.117 -0.444 0.000 1.094 281 I CA 0.886 61.928 61.300 -0.430 0.000 1.393 281 I CB -1.084 36.674 38.000 -0.403 0.000 1.078 281 I HN 0.343 nan 8.210 nan 0.000 0.417 282 I N 0.876 121.266 120.570 -0.301 0.000 2.361 282 I HA -0.320 3.855 4.170 0.009 0.000 0.251 282 I C 2.242 178.236 176.117 -0.206 0.000 1.133 282 I CA 1.510 62.669 61.300 -0.234 0.000 1.413 282 I CB -0.095 37.807 38.000 -0.164 0.000 1.073 282 I HN 0.259 nan 8.210 nan 0.000 0.424 283 D N 0.520 120.803 120.400 -0.196 0.000 2.224 283 D HA -0.212 4.433 4.640 0.009 0.000 0.205 283 D C 2.035 178.235 176.300 -0.166 0.000 0.965 283 D CA 0.898 54.807 54.000 -0.150 0.000 0.852 283 D CB 0.270 40.997 40.800 -0.123 0.000 0.947 283 D HN 0.199 nan 8.370 nan 0.000 0.494 284 K N 0.278 120.525 120.400 -0.255 0.000 2.116 284 K HA 0.053 4.378 4.320 0.009 0.000 0.203 284 K C 2.240 178.691 176.600 -0.249 0.000 1.052 284 K CA 0.455 56.582 56.287 -0.268 0.000 0.952 284 K CB -0.041 32.192 32.500 -0.445 0.000 0.729 284 K HN 0.130 nan 8.250 nan 0.000 0.446 285 I N 0.615 120.992 120.570 -0.322 0.000 2.163 285 I HA -0.195 3.980 4.170 0.009 0.000 0.240 285 I C 1.240 177.299 176.117 -0.097 0.000 1.081 285 I CA 1.112 62.305 61.300 -0.179 0.000 1.353 285 I CB -0.710 37.187 38.000 -0.171 0.000 1.054 285 I HN 0.295 nan 8.210 nan 0.000 0.407 286 T N -0.699 113.794 114.554 -0.103 0.000 2.732 286 T HA 0.138 4.493 4.350 0.009 0.000 0.287 286 T C 0.245 174.909 174.700 -0.060 0.000 0.993 286 T CA -0.706 61.352 62.100 -0.071 0.000 0.966 286 T CB 1.279 70.107 68.868 -0.067 0.000 1.047 286 T HN 0.081 nan 8.240 nan 0.000 0.527 287 K N 0.000 120.373 120.400 -0.045 0.000 2.780 287 K HA 0.000 4.325 4.320 0.009 0.000 0.191 287 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 287 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 287 K HN 0.000 nan 8.250 nan 0.000 0.543