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 1oc4_1_A DATA FIRST_RESID 18 DATA SEQUENCE APKAKIVLVG SGMIGGXVMA TLIVQKNLGD XVVMFDIVKN MPHGKALDTS DATA SEQUENCE HTNVMYSNCK VSGSXNTYDD LKDADVVIVT AGFTKSXKEW NRDDLLPLNN DATA SEQUENCE KIMIEIGGHI KNNCNAFIIV VTNPVDVMVQ LLHQHSGVPK NKIVGLGGVL DATA SEQUENCE DTSRLKYYIS QKLNVCPRDV NAHIVGAHGN KMVLLKRYIT VPQEFINNKX DATA SEQUENCE KITDQEXLDA IFDRTINTAL EIVNLHASPY VAPAAAIIEM AESYIRDLRK DATA SEQUENCE VLICSTLLEG QYGHKDXIFA GTPLVIGGNG VEXQVIELQL NADEKKKFDE DATA SEQUENCE AVAETSRMKA LI 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 0.000 177.586 177.584 0.003 0.000 1.274 18 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 18 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 19 P HA 0.333 nan 4.420 nan 0.000 0.267 19 P C -0.564 176.743 177.300 0.013 0.000 1.201 19 P CA 0.112 63.218 63.100 0.010 0.000 0.775 19 P CB 0.340 32.047 31.700 0.012 0.000 0.854 20 K N 1.010 121.420 120.400 0.017 0.000 2.218 20 K HA 0.466 4.739 4.320 -0.078 0.000 0.276 20 K C 0.036 176.653 176.600 0.028 0.000 1.022 20 K CA -0.486 55.813 56.287 0.020 0.000 0.946 20 K CB 1.107 33.620 32.500 0.022 0.000 1.000 20 K HN 0.640 nan 8.250 nan 0.000 0.468 21 A N 2.923 125.764 122.820 0.035 0.000 2.531 21 A HA -0.009 4.264 4.320 -0.078 0.000 0.236 21 A C 0.048 177.662 177.584 0.050 0.000 1.062 21 A CA 0.261 52.330 52.037 0.053 0.000 0.760 21 A CB 0.091 19.134 19.000 0.072 0.000 0.995 21 A HN 0.717 nan 8.150 nan 0.000 0.501 22 K N 2.488 122.921 120.400 0.054 0.000 2.240 22 K HA 0.562 4.835 4.320 -0.078 0.000 0.271 22 K C -1.285 175.343 176.600 0.046 0.000 1.018 22 K CA -0.229 56.083 56.287 0.042 0.000 0.874 22 K CB 0.380 32.900 32.500 0.033 0.000 1.098 22 K HN 0.615 nan 8.250 nan 0.000 0.458 23 I N 4.838 125.430 120.570 0.037 0.000 2.389 23 I HA 0.229 4.352 4.170 -0.078 0.000 0.288 23 I C -0.726 175.402 176.117 0.018 0.000 0.999 23 I CA -1.268 60.054 61.300 0.036 0.000 1.129 23 I CB 1.922 39.948 38.000 0.043 0.000 1.288 23 I HN 0.244 nan 8.210 nan 0.000 0.444 24 V N 7.343 127.262 119.914 0.007 0.000 2.328 24 V HA 0.304 4.378 4.120 -0.078 0.000 0.278 24 V C 0.248 176.341 176.094 -0.002 0.000 1.021 24 V CA -0.536 61.759 62.300 -0.008 0.000 0.838 24 V CB 1.349 33.145 31.823 -0.044 0.000 0.999 24 V HN 0.501 nan 8.190 nan 0.000 0.447 25 L N 5.670 126.903 121.223 0.016 0.000 2.334 25 L HA 0.312 4.605 4.340 -0.078 0.000 0.286 25 L C -0.001 176.909 176.870 0.067 0.000 1.108 25 L CA -0.367 54.487 54.840 0.025 0.000 0.875 25 L CB 0.832 42.900 42.059 0.015 0.000 1.246 25 L HN 0.386 nan 8.230 nan 0.000 0.439 26 V N 3.637 123.586 119.914 0.059 0.000 2.287 26 V HA 0.477 4.550 4.120 -0.078 0.000 0.246 26 V C 0.842 177.018 176.094 0.136 0.000 1.165 26 V CA 0.057 62.445 62.300 0.147 0.000 1.088 26 V CB -0.169 31.690 31.823 0.060 0.000 1.242 26 V HN 0.998 nan 8.190 nan 0.000 0.497 27 G N 3.447 112.323 108.800 0.127 0.000 3.239 27 G HA2 -0.013 3.900 3.960 -0.078 0.000 0.666 27 G HA3 -0.013 3.900 3.960 -0.078 0.000 0.666 27 G C -0.275 174.605 174.900 -0.033 0.000 1.313 27 G CA -0.398 44.705 45.100 0.004 0.000 1.001 27 G HN 0.504 nan 8.290 nan 0.000 0.573 28 S N 1.265 116.913 115.700 -0.086 0.000 2.661 28 S HA 0.546 4.969 4.470 -0.078 0.000 0.245 28 S C 1.391 175.930 174.600 -0.103 0.000 1.117 28 S CA 0.288 58.433 58.200 -0.091 0.000 1.091 28 S CB 0.781 63.910 63.200 -0.119 0.000 0.887 28 S HN 1.331 nan 8.310 nan 0.000 0.491 29 G N 1.921 110.661 108.800 -0.100 0.000 3.022 29 G HA2 0.167 4.080 3.960 -0.078 0.000 0.157 29 G HA3 0.167 4.080 3.960 -0.078 0.000 0.157 29 G C 1.138 175.954 174.900 -0.141 0.000 1.691 29 G CA -0.051 44.978 45.100 -0.117 0.000 1.079 29 G HN 0.251 nan 8.290 nan 0.000 0.549 30 M N -0.084 119.403 119.600 -0.189 0.000 2.156 30 M HA 0.117 4.550 4.480 -0.078 0.000 0.264 30 M C 2.612 178.830 176.300 -0.136 0.000 1.067 30 M CA 1.033 56.134 55.300 -0.331 0.000 1.131 30 M CB -1.134 31.108 32.600 -0.596 0.000 1.368 30 M HN 0.350 nan 8.290 nan 0.000 0.416 31 I N -0.307 120.249 120.570 -0.023 0.000 2.193 31 I HA -0.114 4.009 4.170 -0.078 0.000 0.240 31 I C 2.630 178.758 176.117 0.018 0.000 1.084 31 I CA 1.313 62.643 61.300 0.051 0.000 1.365 31 I CB -1.327 36.701 38.000 0.047 0.000 1.064 31 I HN 0.292 nan 8.210 nan 0.000 0.410 32 G N 1.014 109.806 108.800 -0.014 0.000 2.469 32 G HA2 -0.151 3.762 3.960 -0.078 0.000 0.220 32 G HA3 -0.151 3.762 3.960 -0.078 0.000 0.220 32 G C 1.066 175.954 174.900 -0.021 0.000 1.136 32 G CA 0.794 45.883 45.100 -0.019 0.000 0.759 32 G HN 0.497 nan 8.290 nan 0.000 0.562 36 M N 1.101 120.718 119.600 0.028 0.000 2.108 36 M HA -0.156 4.277 4.480 -0.078 0.000 0.261 36 M C 2.319 178.628 176.300 0.014 0.000 1.066 36 M CA 2.604 57.917 55.300 0.021 0.000 1.107 36 M CB -0.366 32.245 32.600 0.018 0.000 1.356 36 M HN 0.547 nan 8.290 nan 0.000 0.406 37 A N -0.126 122.697 122.820 0.005 0.000 1.898 37 A HA -0.139 4.134 4.320 -0.078 0.000 0.216 37 A C 2.161 179.746 177.584 0.001 0.000 1.181 37 A CA 2.168 54.204 52.037 -0.001 0.000 0.620 37 A CB -1.137 17.854 19.000 -0.015 0.000 0.819 37 A HN 0.458 nan 8.150 nan 0.000 0.442 38 T N 0.838 115.394 114.554 0.003 0.000 2.635 38 T HA -0.160 4.144 4.350 -0.078 0.000 0.267 38 T C 1.821 176.528 174.700 0.012 0.000 1.040 38 T CA 1.629 63.733 62.100 0.006 0.000 1.156 38 T CB -0.470 68.405 68.868 0.012 0.000 0.863 38 T HN 0.366 nan 8.240 nan 0.000 0.430 39 L N 0.123 121.356 121.223 0.016 0.000 2.046 39 L HA -0.048 4.245 4.340 -0.078 0.000 0.208 39 L C 2.529 179.411 176.870 0.021 0.000 1.077 39 L CA 1.273 56.124 54.840 0.018 0.000 0.747 39 L CB -0.667 41.403 42.059 0.018 0.000 0.896 39 L HN 0.285 nan 8.230 nan 0.000 0.432 40 I N -0.810 119.772 120.570 0.020 0.000 2.286 40 I HA -0.256 3.867 4.170 -0.078 0.000 0.248 40 I C 2.432 178.562 176.117 0.023 0.000 1.115 40 I CA 0.965 62.279 61.300 0.023 0.000 1.392 40 I CB -0.228 37.786 38.000 0.023 0.000 1.065 40 I HN 0.020 nan 8.210 nan 0.000 0.418 41 V N 0.123 120.048 119.914 0.018 0.000 2.379 41 V HA -0.233 3.840 4.120 -0.078 0.000 0.245 41 V C 2.490 178.600 176.094 0.027 0.000 1.044 41 V CA 1.470 63.781 62.300 0.018 0.000 1.036 41 V CB -0.631 31.197 31.823 0.008 0.000 0.664 41 V HN 0.421 nan 8.190 nan 0.000 0.453 42 Q N 0.474 120.290 119.800 0.027 0.000 2.152 42 Q HA -0.234 4.059 4.340 -0.078 0.000 0.206 42 Q C 2.032 178.058 176.000 0.043 0.000 0.985 42 Q CA 1.615 57.440 55.803 0.036 0.000 0.863 42 Q CB -0.313 28.443 28.738 0.030 0.000 0.904 42 Q HN 0.614 nan 8.270 nan 0.000 0.422 43 K N 0.373 120.794 120.400 0.035 0.000 2.404 43 K HA 0.074 4.347 4.320 -0.078 0.000 0.194 43 K C 0.247 176.868 176.600 0.035 0.000 1.023 43 K CA -0.180 56.128 56.287 0.034 0.000 1.094 43 K CB 0.055 32.571 32.500 0.028 0.000 0.841 43 K HN 0.244 nan 8.250 nan 0.000 0.523 44 N N 1.302 120.024 118.700 0.037 0.000 2.716 44 N HA -0.206 4.487 4.740 -0.078 0.000 0.250 44 N C 0.456 175.985 175.510 0.030 0.000 1.033 44 N CA -0.206 52.865 53.050 0.036 0.000 0.727 44 N CB -0.339 38.174 38.487 0.043 0.000 0.950 44 N HN 0.122 nan 8.380 nan 0.000 0.541 45 L N -0.172 121.069 121.223 0.030 0.000 2.270 45 L HA 0.295 4.588 4.340 -0.078 0.000 0.210 45 L C 1.255 178.145 176.870 0.035 0.000 1.104 45 L CA 2.081 56.940 54.840 0.032 0.000 0.804 45 L CB 0.069 42.150 42.059 0.036 0.000 0.937 45 L HN 0.452 nan 8.230 nan 0.000 0.450 46 G N -2.318 106.501 108.800 0.033 0.000 2.328 46 G HA2 0.189 4.102 3.960 -0.078 0.000 0.295 46 G HA3 0.189 4.102 3.960 -0.078 0.000 0.295 46 G C -1.627 173.290 174.900 0.028 0.000 1.413 46 G CA -0.750 44.370 45.100 0.034 0.000 0.817 46 G HN -0.158 nan 8.290 nan 0.000 0.546 50 V N 5.540 125.458 119.914 0.007 0.000 2.370 50 V HA 0.484 4.557 4.120 -0.078 0.000 0.283 50 V C 0.142 176.243 176.094 0.011 0.000 1.023 50 V CA -0.316 61.989 62.300 0.008 0.000 0.857 50 V CB 1.689 33.519 31.823 0.012 0.000 0.985 50 V HN 0.847 nan 8.190 nan 0.000 0.443 51 M N 6.557 126.148 119.600 -0.014 0.000 2.206 51 M HA 0.397 4.830 4.480 -0.078 0.000 0.353 51 M C -0.755 175.520 176.300 -0.041 0.000 1.242 51 M CA -0.078 55.203 55.300 -0.032 0.000 1.179 51 M CB 0.488 33.043 32.600 -0.075 0.000 1.374 51 M HN 0.614 nan 8.290 nan 0.000 0.427 52 F N 3.267 123.123 119.950 -0.156 0.000 2.397 52 F HA 0.631 5.113 4.527 -0.075 0.000 0.331 52 F C -0.326 175.356 175.800 -0.198 0.000 1.090 52 F CA 0.086 57.965 58.000 -0.201 0.000 1.065 52 F CB 0.865 39.739 39.000 -0.210 0.000 1.184 52 F HN 0.499 nan 8.300 nan 0.000 0.499 53 D N 3.578 123.277 120.400 -1.168 0.000 2.671 53 D HA 0.149 4.743 4.640 -0.078 0.000 0.273 53 D C 0.372 176.134 176.300 -0.897 0.000 1.264 53 D CA -0.272 53.228 54.000 -0.834 0.000 0.788 53 D CB 1.445 41.996 40.800 -0.415 0.000 1.324 53 D HN 0.611 nan 8.370 nan 0.000 0.424 54 I N -1.139 119.136 120.570 -0.493 0.000 2.852 54 I HA 0.201 4.324 4.170 -0.078 0.000 0.264 54 I C 0.523 176.509 176.117 -0.218 0.000 1.179 54 I CA 0.109 61.224 61.300 -0.309 0.000 1.480 54 I CB 0.121 38.035 38.000 -0.144 0.000 1.111 54 I HN -0.047 nan 8.210 nan 0.000 0.441 55 V N 4.857 124.649 119.914 -0.204 0.000 2.470 55 V HA 0.099 4.172 4.120 -0.078 0.000 0.276 55 V C 0.483 176.496 176.094 -0.134 0.000 1.040 55 V CA -0.422 61.797 62.300 -0.135 0.000 1.008 55 V CB 0.322 32.077 31.823 -0.113 0.000 0.990 55 V HN 0.248 nan 8.190 nan 0.000 0.477 56 K N 5.008 125.359 120.400 -0.082 0.000 2.382 56 K HA 0.171 4.444 4.320 -0.078 0.000 0.275 56 K C 0.896 177.487 176.600 -0.015 0.000 1.009 56 K CA 0.110 56.371 56.287 -0.044 0.000 0.970 56 K CB 0.204 32.692 32.500 -0.019 0.000 0.934 56 K HN 0.841 nan 8.250 nan 0.000 0.479 57 N N -0.388 118.348 118.700 0.061 0.000 1.678 57 N HA -0.279 4.414 4.740 -0.078 0.000 0.212 57 N C 1.327 176.866 175.510 0.047 0.000 1.147 57 N CA 1.612 54.726 53.050 0.106 0.000 4.069 57 N CB -0.826 37.682 38.487 0.035 0.000 0.680 57 N HN 0.620 nan 8.380 nan 0.000 0.280 58 M N 2.048 121.627 119.600 -0.035 0.000 2.088 58 M HA -0.103 4.330 4.480 -0.078 0.000 0.256 58 M C -1.260 174.984 176.300 -0.094 0.000 1.071 58 M CA 2.672 57.935 55.300 -0.062 0.000 1.097 58 M CB -1.828 30.722 32.600 -0.083 0.000 1.315 58 M HN 0.075 nan 8.290 nan 0.000 0.406 59 P HA -0.181 nan 4.420 nan 0.000 0.216 59 P C 1.397 178.559 177.300 -0.230 0.000 1.157 59 P CA 1.714 64.666 63.100 -0.247 0.000 0.880 59 P CB -0.722 30.738 31.700 -0.399 0.000 0.791 60 H N -1.179 117.849 119.070 -0.070 0.000 2.387 60 H HA -0.044 4.466 4.556 -0.077 0.000 0.299 60 H C 2.210 177.504 175.328 -0.057 0.000 1.099 60 H CA 1.824 57.838 56.048 -0.057 0.000 1.315 60 H CB -1.089 28.644 29.762 -0.048 0.000 1.380 60 H HN 0.203 nan 8.280 nan 0.000 0.513 61 G N 1.019 109.851 108.800 0.054 0.000 2.404 61 G HA2 -0.209 3.704 3.960 -0.078 0.000 0.215 61 G HA3 -0.209 3.704 3.960 -0.078 0.000 0.215 61 G C 1.817 176.698 174.900 -0.031 0.000 1.174 61 G CA 0.387 45.493 45.100 0.010 0.000 0.780 61 G HN 0.301 nan 8.290 nan 0.000 0.537 62 K N 0.538 120.908 120.400 -0.050 0.000 2.063 62 K HA -0.022 4.251 4.320 -0.078 0.000 0.208 62 K C 2.913 179.468 176.600 -0.074 0.000 1.048 62 K CA 1.083 57.333 56.287 -0.063 0.000 0.928 62 K CB -0.219 32.238 32.500 -0.072 0.000 0.713 62 K HN 0.271 nan 8.250 nan 0.000 0.442 63 A N 1.191 123.967 122.820 -0.073 0.000 1.902 63 A HA -0.159 4.114 4.320 -0.078 0.000 0.217 63 A C 2.055 179.574 177.584 -0.109 0.000 1.181 63 A CA 1.130 53.122 52.037 -0.075 0.000 0.623 63 A CB -0.503 18.463 19.000 -0.055 0.000 0.818 63 A HN 0.217 nan 8.150 nan 0.000 0.443 64 L N 0.353 121.513 121.223 -0.105 0.000 2.017 64 L HA -0.165 4.128 4.340 -0.078 0.000 0.208 64 L C 1.998 178.607 176.870 -0.435 0.000 1.073 64 L CA 2.721 57.447 54.840 -0.189 0.000 0.745 64 L CB -0.856 41.154 42.059 -0.080 0.000 0.894 64 L HN 0.473 nan 8.230 nan 0.000 0.432 65 D N -1.271 118.970 120.400 -0.266 0.000 2.103 65 D HA -0.206 4.387 4.640 -0.078 0.000 0.190 65 D C 1.941 178.097 176.300 -0.241 0.000 0.997 65 D CA 2.078 55.942 54.000 -0.225 0.000 0.833 65 D CB -0.184 40.569 40.800 -0.078 0.000 0.961 65 D HN 0.391 nan 8.370 nan 0.000 0.447 66 T N -0.600 113.859 114.554 -0.158 0.000 2.759 66 T HA -0.187 4.117 4.350 -0.078 0.000 0.269 66 T C 2.032 176.661 174.700 -0.118 0.000 1.042 66 T CA 1.872 63.910 62.100 -0.104 0.000 1.140 66 T CB -0.583 68.243 68.868 -0.069 0.000 0.864 66 T HN 0.312 nan 8.240 nan 0.000 0.455 67 S N 1.731 117.317 115.700 -0.189 0.000 2.383 67 S HA -0.252 4.171 4.470 -0.078 0.000 0.229 67 S C 1.724 176.287 174.600 -0.062 0.000 1.030 67 S CA 1.527 59.647 58.200 -0.134 0.000 1.002 67 S CB -0.837 62.279 63.200 -0.140 0.000 0.829 67 S HN 0.766 nan 8.310 nan 0.000 0.467 68 H N 1.493 120.557 119.070 -0.011 0.000 2.456 68 H HA -0.006 4.504 4.556 -0.077 0.000 0.296 68 H C 2.508 177.818 175.328 -0.029 0.000 1.079 68 H CA 1.304 57.340 56.048 -0.019 0.000 1.322 68 H CB -0.436 29.315 29.762 -0.018 0.000 1.388 68 H HN 0.730 nan 8.280 nan 0.000 0.538 69 T N -1.532 113.058 114.554 0.061 0.000 3.098 69 T HA -0.119 4.184 4.350 -0.078 0.000 0.266 69 T C 1.504 176.200 174.700 -0.007 0.000 1.145 69 T CA 1.095 63.206 62.100 0.019 0.000 1.092 69 T CB -0.307 68.564 68.868 0.005 0.000 0.908 69 T HN 0.389 nan 8.240 nan 0.000 0.526 70 N N 0.859 119.562 118.700 0.005 0.000 2.137 70 N HA -0.094 4.599 4.740 -0.078 0.000 0.190 70 N C 1.637 177.119 175.510 -0.047 0.000 1.017 70 N CA 1.335 54.382 53.050 -0.006 0.000 0.859 70 N CB -0.368 38.126 38.487 0.013 0.000 1.002 70 N HN 0.271 nan 8.380 nan 0.000 0.428 71 V N 0.440 120.321 119.914 -0.055 0.000 2.283 71 V HA -0.142 3.931 4.120 -0.078 0.000 0.243 71 V C 1.495 177.441 176.094 -0.246 0.000 1.039 71 V CA 1.294 63.524 62.300 -0.116 0.000 1.016 71 V CB -0.364 31.413 31.823 -0.076 0.000 0.650 71 V HN 0.321 nan 8.190 nan 0.000 0.449 72 M N -0.138 119.348 119.600 -0.189 0.000 2.834 72 M HA -0.024 4.409 4.480 -0.078 0.000 0.208 72 M C -0.168 175.938 176.300 -0.324 0.000 1.062 72 M CA 1.372 56.532 55.300 -0.233 0.000 1.049 72 M CB -0.870 31.669 32.600 -0.103 0.000 1.768 72 M HN 0.483 nan 8.290 nan 0.000 0.506 73 Y N -3.486 116.822 120.300 0.014 0.000 3.070 73 Y HA 0.275 4.779 4.550 -0.077 0.000 0.254 73 Y C 0.480 176.387 175.900 0.012 0.000 1.070 73 Y CA -0.715 57.392 58.100 0.012 0.000 1.229 73 Y CB -0.227 38.238 38.460 0.009 0.000 1.264 73 Y HN -0.088 nan 8.280 nan 0.000 0.639 74 S N 0.921 116.674 115.700 0.088 0.000 2.730 74 S HA 0.338 4.761 4.470 -0.078 0.000 0.284 74 S C 0.155 174.783 174.600 0.047 0.000 1.153 74 S CA -0.790 57.451 58.200 0.069 0.000 0.995 74 S CB 1.225 64.454 63.200 0.048 0.000 1.058 74 S HN 0.481 nan 8.310 nan 0.000 0.552 75 N N 0.101 118.825 118.700 0.040 0.000 2.646 75 N HA 0.243 4.936 4.740 -0.078 0.000 0.296 75 N C -1.653 173.872 175.510 0.026 0.000 1.886 75 N CA -0.140 52.929 53.050 0.032 0.000 0.855 75 N CB 0.168 38.675 38.487 0.034 0.000 1.336 75 N HN 0.389 nan 8.380 nan 0.000 0.496 76 C N 1.759 121.072 119.300 0.023 0.000 2.322 76 C HA 0.451 4.864 4.460 -0.078 0.000 0.324 76 C C 0.151 175.149 174.990 0.013 0.000 1.284 76 C CA -1.029 58.000 59.018 0.019 0.000 1.606 76 C CB 0.836 28.587 27.740 0.019 0.000 2.251 76 C HN 0.281 nan 8.230 nan 0.000 0.502 77 K N 2.277 122.685 120.400 0.013 0.000 2.350 77 K HA 0.436 4.709 4.320 -0.078 0.000 0.279 77 K C -0.592 176.010 176.600 0.003 0.000 1.027 77 K CA -0.056 56.237 56.287 0.010 0.000 0.969 77 K CB 0.669 33.177 32.500 0.013 0.000 0.954 77 K HN 0.503 nan 8.250 nan 0.000 0.474 78 V N 1.732 121.642 119.914 -0.006 0.000 2.447 78 V HA 0.266 4.340 4.120 -0.078 0.000 0.292 78 V C -0.298 175.787 176.094 -0.014 0.000 1.021 78 V CA -0.870 61.421 62.300 -0.016 0.000 0.850 78 V CB 1.300 33.102 31.823 -0.034 0.000 1.005 78 V HN 0.877 nan 8.190 nan 0.000 0.426 79 S N 2.830 118.528 115.700 -0.004 0.000 2.542 79 S HA 0.903 5.326 4.470 -0.078 0.000 0.293 79 S C 0.058 174.647 174.600 -0.017 0.000 1.089 79 S CA -0.346 57.863 58.200 0.014 0.000 0.961 79 S CB 2.043 65.265 63.200 0.037 0.000 1.062 79 S HN 1.043 nan 8.310 nan 0.000 0.483 80 G N 0.246 109.023 108.800 -0.038 0.000 2.528 80 G HA2 0.615 4.528 3.960 -0.078 0.000 0.289 80 G HA3 0.615 4.528 3.960 -0.078 0.000 0.289 80 G C -0.430 174.300 174.900 -0.283 0.000 1.192 80 G CA -0.464 44.470 45.100 -0.277 0.000 0.921 80 G HN 1.015 nan 8.290 nan 0.000 0.512 84 T N 0.349 115.000 114.554 0.162 0.000 2.792 84 T HA 0.331 4.634 4.350 -0.078 0.000 0.280 84 T C 0.866 175.623 174.700 0.094 0.000 0.990 84 T CA -0.321 61.876 62.100 0.161 0.000 0.960 84 T CB 1.302 70.218 68.868 0.080 0.000 0.939 84 T HN 0.005 nan 8.240 nan 0.000 0.439 85 Y N 1.012 121.307 120.300 -0.008 0.000 2.556 85 Y HA -0.142 4.362 4.550 -0.076 0.000 0.290 85 Y C 2.004 177.723 175.900 -0.302 0.000 1.149 85 Y CA 0.649 58.512 58.100 -0.395 0.000 1.329 85 Y CB -0.110 37.892 38.460 -0.763 0.000 0.975 85 Y HN 0.606 nan 8.280 nan 0.000 0.561 86 D N -0.222 120.150 120.400 -0.047 0.000 2.264 86 D HA -0.144 4.449 4.640 -0.078 0.000 0.208 86 D C 1.252 177.527 176.300 -0.041 0.000 0.966 86 D CA 1.024 55.002 54.000 -0.038 0.000 0.864 86 D CB -0.239 40.555 40.800 -0.009 0.000 0.933 86 D HN 0.370 nan 8.370 nan 0.000 0.499 87 D N -0.025 120.343 120.400 -0.054 0.000 2.378 87 D HA -0.013 4.580 4.640 -0.078 0.000 0.227 87 D C 1.924 178.179 176.300 -0.075 0.000 1.012 87 D CA 0.048 54.021 54.000 -0.045 0.000 0.905 87 D CB 0.053 40.846 40.800 -0.012 0.000 0.895 87 D HN 0.277 nan 8.370 nan 0.000 0.532 88 L N 0.059 121.218 121.223 -0.107 0.000 2.395 88 L HA -0.007 4.286 4.340 -0.078 0.000 0.218 88 L C 1.077 177.925 176.870 -0.037 0.000 1.130 88 L CA 0.331 55.119 54.840 -0.088 0.000 0.826 88 L CB 0.011 42.020 42.059 -0.083 0.000 0.941 88 L HN -0.197 nan 8.230 nan 0.000 0.451 89 K N 1.136 121.520 120.400 -0.026 0.000 2.511 89 K HA -0.114 4.159 4.320 -0.078 0.000 0.280 89 K C 0.065 176.666 176.600 0.002 0.000 1.008 89 K CA 0.438 56.721 56.287 -0.007 0.000 1.050 89 K CB 0.272 32.770 32.500 -0.004 0.000 0.889 89 K HN 0.099 nan 8.250 nan 0.000 0.484 90 D N -0.211 120.196 120.400 0.011 0.000 3.059 90 D HA -0.196 4.397 4.640 -0.078 0.000 0.220 90 D C -0.332 175.983 176.300 0.025 0.000 1.169 90 D CA 1.294 55.306 54.000 0.020 0.000 0.902 90 D CB -1.335 39.477 40.800 0.019 0.000 1.116 90 D HN 0.669 nan 8.370 nan 0.000 0.417 91 A N 0.484 123.315 122.820 0.018 0.000 2.511 91 A HA 0.147 4.420 4.320 -0.078 0.000 0.242 91 A C 1.240 178.853 177.584 0.049 0.000 1.069 91 A CA 0.517 52.568 52.037 0.024 0.000 0.763 91 A CB 0.461 19.464 19.000 0.004 0.000 1.001 91 A HN 0.057 nan 8.150 nan 0.000 0.498 92 D N 0.672 121.114 120.400 0.070 0.000 2.277 92 D HA 0.116 4.710 4.640 -0.078 0.000 0.209 92 D C -0.071 176.302 176.300 0.123 0.000 0.970 92 D CA 1.161 55.233 54.000 0.120 0.000 0.874 92 D CB 0.386 41.273 40.800 0.146 0.000 0.982 92 D HN 0.262 nan 8.370 nan 0.000 0.504 93 V N 1.601 121.567 119.914 0.087 0.000 2.638 93 V HA 0.318 4.391 4.120 -0.078 0.000 0.306 93 V C -0.326 175.779 176.094 0.019 0.000 1.052 93 V CA -0.785 61.552 62.300 0.062 0.000 0.885 93 V CB 2.811 34.696 31.823 0.103 0.000 0.999 93 V HN -0.248 nan 8.190 nan 0.000 0.424 94 V N 5.934 125.834 119.914 -0.023 0.000 2.409 94 V HA 0.545 4.619 4.120 -0.078 0.000 0.291 94 V C -0.337 175.723 176.094 -0.055 0.000 1.020 94 V CA -0.400 61.877 62.300 -0.039 0.000 0.848 94 V CB 1.832 33.625 31.823 -0.051 0.000 0.990 94 V HN 0.692 nan 8.190 nan 0.000 0.430 95 I N 5.054 125.605 120.570 -0.031 0.000 2.355 95 I HA 0.442 4.565 4.170 -0.078 0.000 0.288 95 I C -0.553 175.551 176.117 -0.022 0.000 0.999 95 I CA -0.841 60.440 61.300 -0.032 0.000 1.163 95 I CB 1.883 39.877 38.000 -0.010 0.000 1.316 95 I HN 0.240 nan 8.210 nan 0.000 0.454 96 V N 5.243 125.137 119.914 -0.034 0.000 2.304 96 V HA 0.166 4.239 4.120 -0.078 0.000 0.269 96 V C 1.043 177.126 176.094 -0.019 0.000 1.036 96 V CA -0.199 62.090 62.300 -0.018 0.000 0.840 96 V CB 0.832 32.637 31.823 -0.030 0.000 1.036 96 V HN 0.927 nan 8.190 nan 0.000 0.466 97 T N 0.752 115.301 114.554 -0.009 0.000 3.129 97 T HA 0.374 4.677 4.350 -0.078 0.000 0.267 97 T C 0.735 175.414 174.700 -0.035 0.000 1.018 97 T CA 0.342 62.432 62.100 -0.017 0.000 0.903 97 T CB 0.411 69.272 68.868 -0.012 0.000 1.067 97 T HN 0.685 nan 8.240 nan 0.000 0.549 98 A N 0.761 123.564 122.820 -0.028 0.000 2.545 98 A HA 0.642 4.915 4.320 -0.078 0.000 0.253 98 A C 1.099 178.603 177.584 -0.134 0.000 1.074 98 A CA 0.517 52.516 52.037 -0.063 0.000 0.760 98 A CB -0.852 18.152 19.000 0.007 0.000 1.005 98 A HN 1.301 nan 8.150 nan 0.000 0.506 99 G N 1.193 109.828 108.800 -0.275 0.000 2.332 99 G HA2 0.383 4.296 3.960 -0.078 0.000 0.265 99 G HA3 0.383 4.296 3.960 -0.078 0.000 0.265 99 G C -0.948 173.575 174.900 -0.628 0.000 1.329 99 G CA -0.774 44.048 45.100 -0.464 0.000 0.949 99 G HN 0.726 nan 8.290 nan 0.000 0.476 100 F N 0.655 120.625 119.950 0.033 0.000 2.492 100 F HA 0.548 5.026 4.527 -0.082 0.000 0.327 100 F C 1.788 177.637 175.800 0.082 0.000 1.079 100 F CA 0.056 58.082 58.000 0.043 0.000 0.967 100 F CB 2.374 41.395 39.000 0.036 0.000 1.169 100 F HN 0.627 nan 8.300 nan 0.000 0.472 101 T N -1.624 113.089 114.554 0.264 0.000 2.809 101 T HA -0.006 4.297 4.350 -0.078 0.000 0.260 101 T C 0.697 175.649 174.700 0.420 0.000 1.039 101 T CA 0.521 62.781 62.100 0.265 0.000 1.141 101 T CB -0.184 68.774 68.868 0.149 0.000 0.869 101 T HN 0.586 nan 8.240 nan 0.000 0.437 102 K N 1.930 122.511 120.400 0.302 0.000 2.240 102 K HA 0.546 4.820 4.320 -0.078 0.000 0.237 102 K C 0.588 177.277 176.600 0.149 0.000 1.027 102 K CA -0.538 55.910 56.287 0.268 0.000 0.937 102 K CB 1.079 33.730 32.500 0.251 0.000 1.171 102 K HN 0.227 nan 8.250 nan 0.000 0.479 106 E N 0.631 120.898 120.200 0.112 0.000 2.419 106 E HA 0.064 4.367 4.350 -0.078 0.000 0.190 106 E C -0.953 175.699 176.600 0.087 0.000 1.040 106 E CA -0.460 55.981 56.400 0.070 0.000 0.900 106 E CB 0.233 29.955 29.700 0.037 0.000 1.054 106 E HN 0.186 nan 8.360 nan 0.000 0.462 107 W N 2.732 124.030 121.300 -0.004 0.000 2.308 107 W HA 0.081 4.701 4.660 -0.066 0.000 0.324 107 W C -0.058 176.456 176.519 -0.008 0.000 1.387 107 W CA 0.292 57.634 57.345 -0.004 0.000 1.250 107 W CB 0.396 29.857 29.460 0.001 0.000 1.257 107 W HN -0.136 nan 8.180 nan 0.000 0.554 108 N N 4.977 123.208 118.700 -0.782 0.000 2.406 108 N HA 0.196 4.889 4.740 -0.078 0.000 0.283 108 N C 0.495 175.410 175.510 -0.991 0.000 1.074 108 N CA -0.582 51.962 53.050 -0.843 0.000 0.916 108 N CB 1.302 39.565 38.487 -0.374 0.000 1.639 108 N HN 0.667 nan 8.380 nan 0.000 0.485 109 R N 1.034 120.936 120.500 -0.997 0.000 2.200 109 R HA -0.097 4.196 4.340 -0.078 0.000 0.234 109 R C 0.411 176.521 176.300 -0.316 0.000 1.127 109 R CA 1.176 56.897 56.100 -0.632 0.000 0.989 109 R CB 0.116 30.182 30.300 -0.390 0.000 0.869 109 R HN 0.566 nan 8.270 nan 0.000 0.459 110 D N 1.122 121.347 120.400 -0.292 0.000 2.092 110 D HA -0.151 4.442 4.640 -0.078 0.000 0.193 110 D C 0.866 177.075 176.300 -0.151 0.000 0.994 110 D CA 1.228 55.118 54.000 -0.183 0.000 0.828 110 D CB -0.401 40.302 40.800 -0.163 0.000 0.963 110 D HN 0.138 nan 8.370 nan 0.000 0.450 111 D N 0.015 120.306 120.400 -0.181 0.000 2.404 111 D HA -0.071 4.522 4.640 -0.078 0.000 0.256 111 D C 1.100 177.344 176.300 -0.093 0.000 1.189 111 D CA 0.226 54.149 54.000 -0.129 0.000 0.965 111 D CB -0.283 40.434 40.800 -0.139 0.000 0.901 111 D HN 0.323 nan 8.370 nan 0.000 0.517 112 L N -0.427 120.748 121.223 -0.080 0.000 2.808 112 L HA 0.175 4.468 4.340 -0.078 0.000 0.246 112 L C 2.051 178.926 176.870 0.009 0.000 1.153 112 L CA -0.137 54.694 54.840 -0.014 0.000 0.956 112 L CB 0.518 42.584 42.059 0.012 0.000 1.270 112 L HN 0.003 nan 8.230 nan 0.000 0.528 113 L N 1.192 122.404 121.223 -0.017 0.000 2.012 113 L HA -0.127 4.167 4.340 -0.078 0.000 0.210 113 L C 0.121 176.999 176.870 0.015 0.000 1.073 113 L CA 1.559 56.395 54.840 -0.007 0.000 0.748 113 L CB -1.296 40.750 42.059 -0.021 0.000 0.891 113 L HN 0.283 nan 8.230 nan 0.000 0.431 114 P HA -0.292 nan 4.420 nan 0.000 0.229 114 P C 0.799 178.104 177.300 0.008 0.000 0.791 114 P CA 1.643 64.731 63.100 -0.020 0.000 1.091 114 P CB -0.285 31.386 31.700 -0.048 0.000 0.715 115 L N 1.046 122.275 121.223 0.011 0.000 2.423 115 L HA 0.250 4.543 4.340 -0.078 0.000 0.249 115 L C 0.525 177.644 176.870 0.416 0.000 1.276 115 L CA 0.635 55.548 54.840 0.123 0.000 1.199 115 L CB -1.506 40.343 42.059 -0.349 0.000 1.407 115 L HN 0.133 nan 8.230 nan 0.000 0.410 116 N N -0.316 118.520 118.700 0.228 0.000 2.179 116 N HA -0.115 4.578 4.740 -0.078 0.000 0.315 116 N C 1.166 176.711 175.510 0.058 0.000 1.141 116 N CA 0.335 53.473 53.050 0.146 0.000 0.892 116 N CB -0.323 38.240 38.487 0.127 0.000 1.942 116 N HN 0.357 nan 8.380 nan 0.000 0.827 117 N N 2.916 121.644 118.700 0.045 0.000 2.058 117 N HA -0.149 4.544 4.740 -0.078 0.000 0.191 117 N C 1.584 177.085 175.510 -0.014 0.000 1.037 117 N CA 2.371 55.428 53.050 0.011 0.000 0.848 117 N CB -0.058 38.434 38.487 0.009 0.000 1.021 117 N HN 0.464 nan 8.380 nan 0.000 0.422 118 K N 0.612 121.006 120.400 -0.010 0.000 2.074 118 K HA -0.128 4.145 4.320 -0.078 0.000 0.209 118 K C 2.199 178.757 176.600 -0.069 0.000 1.048 118 K CA 1.723 57.983 56.287 -0.045 0.000 0.926 118 K CB -0.682 31.808 32.500 -0.016 0.000 0.713 118 K HN 0.286 nan 8.250 nan 0.000 0.444 119 I N 1.213 121.767 120.570 -0.026 0.000 2.236 119 I HA -0.296 3.827 4.170 -0.078 0.000 0.249 119 I C 2.475 178.556 176.117 -0.060 0.000 1.102 119 I CA 1.310 62.594 61.300 -0.026 0.000 1.365 119 I CB -0.540 37.452 38.000 -0.012 0.000 1.051 119 I HN 0.257 nan 8.210 nan 0.000 0.420 120 M N -0.001 119.556 119.600 -0.072 0.000 2.132 120 M HA -0.137 4.296 4.480 -0.078 0.000 0.263 120 M C 2.453 178.643 176.300 -0.183 0.000 1.065 120 M CA 1.616 56.866 55.300 -0.084 0.000 1.122 120 M CB -1.018 31.557 32.600 -0.043 0.000 1.365 120 M HN 0.193 nan 8.290 nan 0.000 0.411 121 I N 0.393 120.764 120.570 -0.331 0.000 2.127 121 I HA -0.295 3.828 4.170 -0.078 0.000 0.241 121 I C 2.431 178.294 176.117 -0.424 0.000 1.075 121 I CA 1.615 62.531 61.300 -0.640 0.000 1.334 121 I CB -1.031 36.628 38.000 -0.569 0.000 1.040 121 I HN 0.447 nan 8.210 nan 0.000 0.405 122 E N 1.316 121.321 120.200 -0.325 0.000 2.013 122 E HA -0.245 4.058 4.350 -0.078 0.000 0.202 122 E C 2.344 178.635 176.600 -0.514 0.000 1.018 122 E CA 1.755 57.919 56.400 -0.394 0.000 0.834 122 E CB -0.130 29.416 29.700 -0.256 0.000 0.770 122 E HN 0.387 nan 8.360 nan 0.000 0.459 123 I N 0.676 121.071 120.570 -0.293 0.000 2.248 123 I HA -0.255 3.868 4.170 -0.078 0.000 0.248 123 I C 2.496 178.517 176.117 -0.160 0.000 1.107 123 I CA 1.212 62.411 61.300 -0.167 0.000 1.373 123 I CB -0.611 37.401 38.000 0.020 0.000 1.055 123 I HN 0.313 nan 8.210 nan 0.000 0.418 124 G N 0.482 109.193 108.800 -0.149 0.000 2.422 124 G HA2 -0.180 3.733 3.960 -0.078 0.000 0.218 124 G HA3 -0.180 3.733 3.960 -0.078 0.000 0.218 124 G C 1.701 176.542 174.900 -0.099 0.000 1.146 124 G CA 0.824 45.883 45.100 -0.068 0.000 0.769 124 G HN 0.500 nan 8.290 nan 0.000 0.547 125 G N 0.141 108.811 108.800 -0.217 0.000 2.459 125 G HA2 -0.206 3.707 3.960 -0.078 0.000 0.217 125 G HA3 -0.206 3.707 3.960 -0.078 0.000 0.217 125 G C 1.500 176.317 174.900 -0.138 0.000 1.183 125 G CA 1.158 46.132 45.100 -0.209 0.000 0.776 125 G HN 0.624 nan 8.290 nan 0.000 0.552 126 H N 0.022 118.985 119.070 -0.179 0.000 2.353 126 H HA 0.022 4.530 4.556 -0.079 0.000 0.300 126 H C 2.638 177.918 175.328 -0.081 0.000 1.090 126 H CA 0.860 56.813 56.048 -0.158 0.000 1.327 126 H CB 0.003 29.599 29.762 -0.277 0.000 1.383 126 H HN 0.294 nan 8.280 nan 0.000 0.508 127 I N 0.853 121.450 120.570 0.045 0.000 2.208 127 I HA -0.283 3.840 4.170 -0.078 0.000 0.245 127 I C 2.543 178.670 176.117 0.017 0.000 1.097 127 I CA 1.337 62.650 61.300 0.021 0.000 1.363 127 I CB -0.180 37.820 38.000 0.001 0.000 1.051 127 I HN 0.197 nan 8.210 nan 0.000 0.413 128 K N 1.145 121.550 120.400 0.007 0.000 2.097 128 K HA -0.190 4.083 4.320 -0.078 0.000 0.206 128 K C 1.615 178.224 176.600 0.014 0.000 1.049 128 K CA 1.967 58.258 56.287 0.008 0.000 0.933 128 K CB -0.047 32.451 32.500 -0.003 0.000 0.717 128 K HN 0.393 nan 8.250 nan 0.000 0.442 129 N N -0.364 118.349 118.700 0.023 0.000 2.368 129 N HA -0.008 4.686 4.740 -0.078 0.000 0.176 129 N C 1.216 176.740 175.510 0.023 0.000 1.021 129 N CA 0.626 53.691 53.050 0.026 0.000 0.888 129 N CB 0.212 38.721 38.487 0.037 0.000 0.995 129 N HN 0.165 nan 8.380 nan 0.000 0.437 130 N N -0.074 118.641 118.700 0.025 0.000 2.439 130 N HA 0.100 4.793 4.740 -0.078 0.000 0.176 130 N C -0.053 175.464 175.510 0.013 0.000 1.029 130 N CA 0.532 53.590 53.050 0.013 0.000 0.886 130 N CB 0.425 38.914 38.487 0.003 0.000 1.057 130 N HN 0.277 nan 8.380 nan 0.000 0.437 131 C N -0.448 118.861 119.300 0.015 0.000 2.880 131 C HA 0.440 4.853 4.460 -0.078 0.000 0.320 131 C C 0.788 175.792 174.990 0.023 0.000 1.176 131 C CA -1.387 57.642 59.018 0.019 0.000 1.390 131 C CB 1.290 29.037 27.740 0.012 0.000 1.846 131 C HN 0.302 nan 8.230 nan 0.000 0.478 132 N N 0.154 118.884 118.700 0.051 0.000 2.339 132 N HA -0.266 4.428 4.740 -0.078 0.000 0.233 132 N C 0.649 176.214 175.510 0.092 0.000 1.347 132 N CA 1.911 55.005 53.050 0.073 0.000 0.817 132 N CB -0.773 37.756 38.487 0.071 0.000 1.269 132 N HN 1.249 nan 8.380 nan 0.000 0.608 133 A N 0.090 122.949 122.820 0.066 0.000 2.366 133 A HA 0.438 4.711 4.320 -0.078 0.000 0.249 133 A C 0.070 177.683 177.584 0.049 0.000 1.084 133 A CA -0.334 51.739 52.037 0.061 0.000 0.794 133 A CB 0.231 19.245 19.000 0.024 0.000 1.034 133 A HN 0.163 nan 8.150 nan 0.000 0.491 134 F N 1.061 120.880 119.950 -0.219 0.000 2.408 134 F HA 0.630 5.109 4.527 -0.079 0.000 0.344 134 F C -0.300 175.361 175.800 -0.232 0.000 1.112 134 F CA -0.955 56.825 58.000 -0.367 0.000 1.096 134 F CB 0.711 39.110 39.000 -1.001 0.000 1.129 134 F HN 0.368 nan 8.300 nan 0.000 0.486 135 I N 7.490 127.589 120.570 -0.784 0.000 2.433 135 I HA 0.390 4.513 4.170 -0.078 0.000 0.292 135 I C -0.846 174.913 176.117 -0.597 0.000 1.001 135 I CA -0.686 60.309 61.300 -0.508 0.000 1.119 135 I CB 1.886 39.714 38.000 -0.288 0.000 1.289 135 I HN 0.427 nan 8.210 nan 0.000 0.438 136 I N 6.429 126.795 120.570 -0.340 0.000 2.436 136 I HA 0.396 4.520 4.170 -0.078 0.000 0.289 136 I C -0.572 175.458 176.117 -0.145 0.000 1.010 136 I CA -0.734 60.426 61.300 -0.234 0.000 1.098 136 I CB 2.115 40.039 38.000 -0.127 0.000 1.266 136 I HN 0.186 nan 8.210 nan 0.000 0.434 137 V N 7.082 126.916 119.914 -0.133 0.000 2.513 137 V HA 0.350 4.423 4.120 -0.078 0.000 0.299 137 V C 0.454 176.502 176.094 -0.078 0.000 1.035 137 V CA -0.296 61.942 62.300 -0.103 0.000 0.889 137 V CB 1.922 33.669 31.823 -0.128 0.000 0.988 137 V HN 0.623 nan 8.190 nan 0.000 0.440 138 V N 1.337 121.219 119.914 -0.053 0.000 3.137 138 V HA 0.045 4.118 4.120 -0.078 0.000 0.236 138 V C 0.965 177.054 176.094 -0.008 0.000 1.260 138 V CA 0.338 62.617 62.300 -0.035 0.000 1.244 138 V CB 0.187 31.997 31.823 -0.023 0.000 1.016 138 V HN 0.915 nan 8.190 nan 0.000 0.477 139 T N 3.580 118.128 114.554 -0.009 0.000 2.658 139 T HA -0.087 4.217 4.350 -0.078 0.000 0.252 139 T C 0.227 174.943 174.700 0.027 0.000 1.021 139 T CA 0.553 62.657 62.100 0.007 0.000 1.169 139 T CB -0.392 68.467 68.868 -0.015 0.000 1.015 139 T HN 0.300 nan 8.240 nan 0.000 0.489 140 N N 4.518 123.258 118.700 0.065 0.000 2.508 140 N HA 0.228 4.921 4.740 -0.078 0.000 0.264 140 N C -2.505 173.024 175.510 0.032 0.000 1.216 140 N CA -1.758 51.334 53.050 0.071 0.000 0.943 140 N CB 0.611 39.164 38.487 0.109 0.000 1.113 140 N HN 0.326 nan 8.380 nan 0.000 0.447 141 P HA 0.088 nan 4.420 nan 0.000 0.283 141 P C 1.145 178.448 177.300 0.004 0.000 1.412 141 P CA -0.327 62.775 63.100 0.003 0.000 0.912 141 P CB 0.841 32.521 31.700 -0.034 0.000 1.132 142 V N 3.972 123.905 119.914 0.032 0.000 2.242 142 V HA -0.344 3.729 4.120 -0.078 0.000 0.257 142 V C 1.650 177.716 176.094 -0.046 0.000 1.073 142 V CA 2.451 64.748 62.300 -0.005 0.000 1.058 142 V CB -0.689 31.142 31.823 0.013 0.000 0.664 142 V HN 0.525 nan 8.190 nan 0.000 0.451 143 D N -0.923 119.470 120.400 -0.012 0.000 2.221 143 D HA -0.132 4.461 4.640 -0.078 0.000 0.204 143 D C 1.966 178.234 176.300 -0.053 0.000 0.982 143 D CA 1.771 55.763 54.000 -0.014 0.000 0.857 143 D CB -0.001 40.804 40.800 0.008 0.000 0.934 143 D HN 0.522 nan 8.370 nan 0.000 0.475 144 V N 0.968 120.848 119.914 -0.057 0.000 2.426 144 V HA -0.139 3.935 4.120 -0.078 0.000 0.242 144 V C 2.423 178.456 176.094 -0.103 0.000 1.036 144 V CA 0.709 62.972 62.300 -0.061 0.000 1.044 144 V CB -0.211 31.590 31.823 -0.037 0.000 0.688 144 V HN 0.096 nan 8.190 nan 0.000 0.462 145 M N 0.130 119.674 119.600 -0.094 0.000 2.117 145 M HA -0.112 4.321 4.480 -0.078 0.000 0.262 145 M C 2.401 178.593 176.300 -0.179 0.000 1.065 145 M CA 1.507 56.748 55.300 -0.098 0.000 1.114 145 M CB -1.497 31.064 32.600 -0.064 0.000 1.361 145 M HN 0.330 nan 8.290 nan 0.000 0.408 146 V N 0.590 120.338 119.914 -0.276 0.000 2.282 146 V HA -0.334 3.739 4.120 -0.078 0.000 0.249 146 V C 2.405 178.080 176.094 -0.699 0.000 1.057 146 V CA 2.636 64.655 62.300 -0.468 0.000 1.032 146 V CB -0.510 30.972 31.823 -0.569 0.000 0.645 146 V HN 0.639 nan 8.190 nan 0.000 0.447 147 Q N -1.178 118.129 119.800 -0.822 0.000 2.167 147 Q HA -0.189 4.104 4.340 -0.078 0.000 0.202 147 Q C 2.141 178.041 176.000 -0.167 0.000 0.970 147 Q CA 2.015 57.470 55.803 -0.580 0.000 0.855 147 Q CB -0.169 28.461 28.738 -0.180 0.000 0.911 147 Q HN 0.652 nan 8.270 nan 0.000 0.438 148 L N 0.486 121.635 121.223 -0.124 0.000 1.994 148 L HA -0.165 4.128 4.340 -0.078 0.000 0.208 148 L C 2.175 179.086 176.870 0.069 0.000 1.071 148 L CA 1.601 56.442 54.840 0.001 0.000 0.745 148 L CB -0.580 41.503 42.059 0.040 0.000 0.892 148 L HN 0.384 nan 8.230 nan 0.000 0.431 149 L N -1.246 119.978 121.223 0.003 0.000 2.079 149 L HA -0.296 3.997 4.340 -0.078 0.000 0.210 149 L C 2.665 179.553 176.870 0.030 0.000 1.081 149 L CA 1.736 56.588 54.840 0.020 0.000 0.752 149 L CB -0.542 41.490 42.059 -0.046 0.000 0.896 149 L HN 0.520 nan 8.230 nan 0.000 0.433 150 H N -0.864 118.134 119.070 -0.121 0.000 2.387 150 H HA -0.222 4.286 4.556 -0.079 0.000 0.299 150 H C 2.132 177.432 175.328 -0.047 0.000 1.090 150 H CA 1.908 57.923 56.048 -0.056 0.000 1.332 150 H CB 0.297 30.071 29.762 0.020 0.000 1.386 150 H HN 0.483 nan 8.280 nan 0.000 0.516 151 Q N -0.732 118.926 119.800 -0.236 0.000 2.119 151 Q HA -0.116 4.177 4.340 -0.078 0.000 0.201 151 Q C 1.982 177.736 176.000 -0.409 0.000 0.972 151 Q CA 1.210 56.771 55.803 -0.403 0.000 0.847 151 Q CB 0.185 28.670 28.738 -0.422 0.000 0.903 151 Q HN 0.643 nan 8.270 nan 0.000 0.433 152 H N -1.490 117.514 119.070 -0.111 0.000 2.525 152 H HA 0.079 4.589 4.556 -0.078 0.000 0.275 152 H C 2.176 177.449 175.328 -0.092 0.000 0.984 152 H CA 1.340 57.329 56.048 -0.099 0.000 1.264 152 H CB 0.396 30.099 29.762 -0.098 0.000 1.432 152 H HN 0.284 nan 8.280 nan 0.000 0.549 153 S N -0.735 114.975 115.700 0.017 0.000 2.458 153 S HA 0.114 4.537 4.470 -0.078 0.000 0.223 153 S C 1.948 176.542 174.600 -0.010 0.000 1.019 153 S CA 0.659 58.862 58.200 0.007 0.000 0.937 153 S CB 0.181 63.393 63.200 0.019 0.000 0.788 153 S HN 0.501 nan 8.310 nan 0.000 0.511 154 G N 0.753 109.519 108.800 -0.056 0.000 2.189 154 G HA2 -0.263 3.650 3.960 -0.078 0.000 0.267 154 G HA3 -0.263 3.650 3.960 -0.078 0.000 0.267 154 G C 0.198 175.107 174.900 0.015 0.000 0.975 154 G CA 0.295 45.361 45.100 -0.058 0.000 0.644 154 G HN 0.848 nan 8.290 nan 0.000 0.537 155 V N 1.800 121.761 119.914 0.080 0.000 2.811 155 V HA 0.481 4.554 4.120 -0.078 0.000 0.302 155 V C -1.225 175.002 176.094 0.222 0.000 1.063 155 V CA -1.278 61.097 62.300 0.125 0.000 1.088 155 V CB 1.007 32.890 31.823 0.101 0.000 0.982 155 V HN 0.157 nan 8.190 nan 0.000 0.485 156 P HA 0.051 nan 4.420 nan 0.000 0.267 156 P C 0.368 177.749 177.300 0.134 0.000 1.200 156 P CA -0.031 63.170 63.100 0.168 0.000 0.772 156 P CB 0.249 32.015 31.700 0.110 0.000 0.855 157 K N 2.721 123.179 120.400 0.097 0.000 2.211 157 K HA -0.224 4.049 4.320 -0.078 0.000 0.204 157 K C 0.818 177.382 176.600 -0.061 0.000 1.047 157 K CA 2.005 58.229 56.287 -0.106 0.000 0.935 157 K CB -0.638 31.823 32.500 -0.065 0.000 0.728 157 K HN 0.380 nan 8.250 nan 0.000 0.452 158 N N 0.746 119.465 118.700 0.031 0.000 2.398 158 N HA -0.045 4.648 4.740 -0.078 0.000 0.188 158 N C 0.458 176.080 175.510 0.186 0.000 1.122 158 N CA 0.329 53.432 53.050 0.089 0.000 0.866 158 N CB 0.430 38.971 38.487 0.090 0.000 0.970 158 N HN 0.137 nan 8.380 nan 0.000 0.462 159 K N 0.224 120.702 120.400 0.131 0.000 2.387 159 K HA 0.309 4.582 4.320 -0.078 0.000 0.203 159 K C -0.273 176.213 176.600 -0.190 0.000 1.030 159 K CA -0.161 56.227 56.287 0.169 0.000 1.099 159 K CB 1.085 33.675 32.500 0.150 0.000 0.863 159 K HN 0.319 nan 8.250 nan 0.000 0.529 160 I N 0.401 120.854 120.570 -0.195 0.000 2.607 160 I HA 0.290 4.413 4.170 -0.078 0.000 0.290 160 I C -1.321 174.708 176.117 -0.147 0.000 1.129 160 I CA -0.997 60.122 61.300 -0.301 0.000 1.042 160 I CB 1.828 39.734 38.000 -0.157 0.000 1.242 160 I HN -0.156 nan 8.210 nan 0.000 0.421 161 V N 3.151 122.935 119.914 -0.215 0.000 3.159 161 V HA 0.997 5.070 4.120 -0.078 0.000 0.308 161 V C -0.321 175.731 176.094 -0.069 0.000 1.190 161 V CA -0.356 61.926 62.300 -0.029 0.000 1.037 161 V CB 1.316 33.148 31.823 0.015 0.000 1.060 161 V HN 0.842 nan 8.190 nan 0.000 0.437 162 G N 0.833 109.632 108.800 -0.003 0.000 2.453 162 G HA2 0.633 4.547 3.960 -0.078 0.000 0.323 162 G HA3 0.633 4.547 3.960 -0.078 0.000 0.323 162 G C -1.165 173.711 174.900 -0.040 0.000 1.198 162 G CA -1.005 44.068 45.100 -0.046 0.000 0.959 162 G HN 1.251 nan 8.290 nan 0.000 0.482 163 L N 2.008 123.185 121.223 -0.076 0.000 2.410 163 L HA 0.629 4.923 4.340 -0.078 0.000 0.273 163 L C 0.842 177.595 176.870 -0.196 0.000 1.152 163 L CA 1.588 56.362 54.840 -0.110 0.000 0.855 163 L CB 0.915 42.903 42.059 -0.118 0.000 1.129 163 L HN 0.763 nan 8.230 nan 0.000 0.463 164 G N 2.545 111.240 108.800 -0.176 0.000 3.645 164 G HA2 0.122 4.036 3.960 -0.078 0.000 0.122 164 G HA3 0.122 4.036 3.960 -0.078 0.000 0.122 164 G C 0.817 175.661 174.900 -0.095 0.000 1.252 164 G CA 0.263 45.232 45.100 -0.218 0.000 1.225 164 G HN 0.876 nan 8.290 nan 0.000 0.541 165 G N 1.028 109.812 108.800 -0.027 0.000 2.529 165 G HA2 -0.175 3.739 3.960 -0.078 0.000 0.219 165 G HA3 -0.175 3.739 3.960 -0.078 0.000 0.219 165 G C 1.821 176.701 174.900 -0.034 0.000 1.177 165 G CA 2.501 47.593 45.100 -0.013 0.000 0.773 165 G HN 0.709 nan 8.290 nan 0.000 0.573 166 V N 0.793 120.683 119.914 -0.041 0.000 2.282 166 V HA -0.207 3.866 4.120 -0.078 0.000 0.249 166 V C 2.700 178.766 176.094 -0.047 0.000 1.057 166 V CA 1.940 64.214 62.300 -0.043 0.000 1.032 166 V CB -0.634 31.171 31.823 -0.031 0.000 0.645 166 V HN 0.381 nan 8.190 nan 0.000 0.447 167 L N 0.356 121.545 121.223 -0.057 0.000 2.005 167 L HA -0.118 4.175 4.340 -0.078 0.000 0.207 167 L C 2.169 179.030 176.870 -0.015 0.000 1.072 167 L CA 2.073 56.884 54.840 -0.048 0.000 0.744 167 L CB -1.040 40.976 42.059 -0.071 0.000 0.895 167 L HN 0.309 nan 8.230 nan 0.000 0.433 168 D N -0.669 119.744 120.400 0.022 0.000 2.117 168 D HA -0.183 4.410 4.640 -0.078 0.000 0.197 168 D C 2.107 178.407 176.300 0.001 0.000 0.987 168 D CA 2.134 56.166 54.000 0.054 0.000 0.829 168 D CB -0.413 40.446 40.800 0.099 0.000 0.961 168 D HN 0.577 nan 8.370 nan 0.000 0.460 169 T N -0.545 113.997 114.554 -0.020 0.000 2.915 169 T HA -0.146 4.157 4.350 -0.078 0.000 0.269 169 T C 2.078 176.751 174.700 -0.046 0.000 1.071 169 T CA 1.658 63.736 62.100 -0.035 0.000 1.132 169 T CB -0.416 68.415 68.868 -0.062 0.000 0.878 169 T HN 0.127 nan 8.240 nan 0.000 0.479 170 S N 1.658 117.324 115.700 -0.057 0.000 2.419 170 S HA -0.125 4.298 4.470 -0.078 0.000 0.235 170 S C 2.193 176.721 174.600 -0.119 0.000 1.019 170 S CA 0.713 58.870 58.200 -0.070 0.000 0.982 170 S CB -0.459 62.694 63.200 -0.078 0.000 0.789 170 S HN 0.573 nan 8.310 nan 0.000 0.490 171 R N 0.115 120.517 120.500 -0.163 0.000 2.062 171 R HA 0.209 4.502 4.340 -0.078 0.000 0.229 171 R C 2.395 178.424 176.300 -0.452 0.000 1.128 171 R CA 1.174 57.042 56.100 -0.387 0.000 0.960 171 R CB -0.656 29.504 30.300 -0.234 0.000 0.855 171 R HN 0.370 nan 8.270 nan 0.000 0.432 172 L N 1.624 122.778 121.223 -0.115 0.000 2.017 172 L HA -0.170 4.123 4.340 -0.078 0.000 0.208 172 L C 1.631 178.522 176.870 0.036 0.000 1.073 172 L CA 1.890 56.763 54.840 0.054 0.000 0.745 172 L CB -0.276 41.834 42.059 0.083 0.000 0.894 172 L HN -0.007 nan 8.230 nan 0.000 0.432 173 K N -1.861 118.537 120.400 -0.004 0.000 2.026 173 K HA -0.245 4.028 4.320 -0.078 0.000 0.208 173 K C 2.156 178.762 176.600 0.011 0.000 1.048 173 K CA 2.009 58.302 56.287 0.009 0.000 0.929 173 K CB -0.515 31.988 32.500 0.004 0.000 0.713 173 K HN 0.337 nan 8.250 nan 0.000 0.439 174 Y N 0.415 120.625 120.300 -0.149 0.000 2.200 174 Y HA -0.228 4.278 4.550 -0.074 0.000 0.290 174 Y C 1.772 177.666 175.900 -0.009 0.000 1.137 174 Y CA 1.356 59.380 58.100 -0.126 0.000 1.163 174 Y CB -0.295 38.041 38.460 -0.207 0.000 0.988 174 Y HN 0.098 nan 8.280 nan 0.000 0.518 175 Y N -0.599 119.706 120.300 0.008 0.000 2.181 175 Y HA -0.283 4.219 4.550 -0.080 0.000 0.288 175 Y C 2.498 178.331 175.900 -0.111 0.000 1.146 175 Y CA 1.088 59.153 58.100 -0.058 0.000 1.164 175 Y CB -0.327 38.164 38.460 0.051 0.000 0.982 175 Y HN 0.082 nan 8.280 nan 0.000 0.515 176 I N -0.141 120.475 120.570 0.077 0.000 2.226 176 I HA -0.332 3.791 4.170 -0.078 0.000 0.245 176 I C 2.703 178.763 176.117 -0.094 0.000 1.100 176 I CA 1.616 62.910 61.300 -0.009 0.000 1.374 176 I CB -0.524 37.471 38.000 -0.009 0.000 1.057 176 I HN 0.250 nan 8.210 nan 0.000 0.413 177 S N 0.539 116.158 115.700 -0.135 0.000 2.382 177 S HA -0.263 4.160 4.470 -0.078 0.000 0.228 177 S C 1.938 176.416 174.600 -0.204 0.000 1.027 177 S CA 1.278 59.375 58.200 -0.171 0.000 0.991 177 S CB -0.403 62.693 63.200 -0.173 0.000 0.823 177 S HN 0.501 nan 8.310 nan 0.000 0.469 178 Q N 0.449 120.079 119.800 -0.283 0.000 2.119 178 Q HA -0.047 4.246 4.340 -0.078 0.000 0.201 178 Q C 2.209 178.141 176.000 -0.114 0.000 0.972 178 Q CA 1.552 57.218 55.803 -0.228 0.000 0.847 178 Q CB -0.171 28.421 28.738 -0.243 0.000 0.903 178 Q HN 0.552 nan 8.270 nan 0.000 0.433 179 K N 0.910 121.256 120.400 -0.089 0.000 2.103 179 K HA -0.044 4.230 4.320 -0.078 0.000 0.204 179 K C 1.524 178.095 176.600 -0.049 0.000 1.052 179 K CA 0.993 57.246 56.287 -0.056 0.000 0.945 179 K CB 0.045 32.519 32.500 -0.043 0.000 0.722 179 K HN 0.123 nan 8.250 nan 0.000 0.443 180 L N 0.357 121.535 121.223 -0.075 0.000 2.567 180 L HA 0.122 4.415 4.340 -0.078 0.000 0.225 180 L C 0.319 177.166 176.870 -0.038 0.000 1.119 180 L CA 0.233 55.035 54.840 -0.064 0.000 0.871 180 L CB -0.414 41.545 42.059 -0.167 0.000 1.036 180 L HN 0.466 nan 8.230 nan 0.000 0.459 181 N N 0.903 119.572 118.700 -0.052 0.000 2.756 181 N HA -0.158 4.535 4.740 -0.078 0.000 0.248 181 N C -0.543 174.952 175.510 -0.024 0.000 1.062 181 N CA 0.277 53.307 53.050 -0.034 0.000 0.696 181 N CB -0.456 38.025 38.487 -0.009 0.000 0.946 181 N HN 0.222 nan 8.380 nan 0.000 0.548 182 V N -2.767 117.120 119.914 -0.045 0.000 3.126 182 V HA 0.562 4.635 4.120 -0.078 0.000 0.314 182 V C 1.051 177.130 176.094 -0.025 0.000 1.138 182 V CA -1.107 61.176 62.300 -0.027 0.000 1.034 182 V CB 1.534 33.336 31.823 -0.034 0.000 1.075 182 V HN 0.282 nan 8.190 nan 0.000 0.442 183 C N 3.846 123.144 119.300 -0.003 0.000 2.592 183 C HA 0.288 4.701 4.460 -0.078 0.000 0.408 183 C C -0.349 174.646 174.990 0.009 0.000 1.436 183 C CA -0.066 58.959 59.018 0.011 0.000 1.595 183 C CB -0.016 27.734 27.740 0.018 0.000 2.487 183 C HN 0.888 nan 8.230 nan 0.000 0.610 184 P HA -0.166 nan 4.420 nan 0.000 0.216 184 P C 1.686 179.007 177.300 0.034 0.000 1.154 184 P CA 1.469 64.601 63.100 0.053 0.000 0.865 184 P CB -0.054 31.752 31.700 0.176 0.000 0.789 185 R N -0.127 120.392 120.500 0.032 0.000 2.193 185 R HA -0.104 4.189 4.340 -0.078 0.000 0.229 185 R C 1.422 177.729 176.300 0.012 0.000 1.110 185 R CA 1.315 57.426 56.100 0.019 0.000 0.988 185 R CB -1.252 29.058 30.300 0.018 0.000 0.871 185 R HN 0.088 nan 8.270 nan 0.000 0.458 186 D N -0.761 119.644 120.400 0.008 0.000 2.348 186 D HA -0.021 4.572 4.640 -0.078 0.000 0.216 186 D C -0.296 176.000 176.300 -0.007 0.000 0.970 186 D CA 0.486 54.489 54.000 0.005 0.000 0.889 186 D CB 0.247 41.050 40.800 0.004 0.000 0.912 186 D HN -0.016 nan 8.370 nan 0.000 0.524 187 V N 1.210 121.115 119.914 -0.015 0.000 2.432 187 V HA 0.213 4.286 4.120 -0.078 0.000 0.275 187 V C 0.213 176.310 176.094 0.005 0.000 1.043 187 V CA -0.694 61.593 62.300 -0.021 0.000 0.925 187 V CB 1.340 33.143 31.823 -0.034 0.000 0.985 187 V HN -0.080 nan 8.190 nan 0.000 0.466 188 N N 2.122 120.838 118.700 0.027 0.000 2.314 188 N HA 0.820 5.514 4.740 -0.078 0.000 0.304 188 N C -0.722 174.835 175.510 0.077 0.000 1.073 188 N CA -0.243 52.830 53.050 0.039 0.000 0.822 188 N CB 1.785 40.317 38.487 0.074 0.000 1.280 188 N HN 0.928 nan 8.380 nan 0.000 0.489 189 A N 1.724 124.560 122.820 0.026 0.000 2.612 189 A HA 0.544 4.817 4.320 -0.078 0.000 0.293 189 A C -1.936 175.606 177.584 -0.069 0.000 1.075 189 A CA -0.539 51.553 52.037 0.093 0.000 0.680 189 A CB 1.076 20.130 19.000 0.090 0.000 1.279 189 A HN 0.810 nan 8.150 nan 0.000 0.411 190 H N -0.370 118.734 119.070 0.057 0.000 2.658 190 H HA 0.658 5.167 4.556 -0.077 0.000 0.337 190 H C -1.112 174.204 175.328 -0.019 0.000 1.009 190 H CA -0.111 55.936 56.048 -0.000 0.000 1.231 190 H CB 1.508 31.228 29.762 -0.071 0.000 1.508 190 H HN 0.496 nan 8.280 nan 0.000 0.517 191 I N 4.709 125.312 120.570 0.056 0.000 2.411 191 I HA 0.328 4.451 4.170 -0.078 0.000 0.284 191 I C -0.267 175.870 176.117 0.034 0.000 1.012 191 I CA -0.821 60.490 61.300 0.019 0.000 1.119 191 I CB 1.009 39.004 38.000 -0.010 0.000 1.261 191 I HN 0.364 nan 8.210 nan 0.000 0.448 192 V N 2.655 122.594 119.914 0.041 0.000 3.184 192 V HA 1.017 5.091 4.120 -0.078 0.000 0.308 192 V C 0.693 176.783 176.094 -0.007 0.000 1.243 192 V CA 0.390 62.731 62.300 0.067 0.000 1.058 192 V CB 1.069 32.963 31.823 0.119 0.000 1.183 192 V HN 0.901 nan 8.190 nan 0.000 0.471 193 G N 0.006 108.749 108.800 -0.096 0.000 5.219 193 G HA2 0.237 4.150 3.960 -0.078 0.000 0.267 193 G HA3 0.237 4.150 3.960 -0.078 0.000 0.267 193 G C 0.368 175.035 174.900 -0.389 0.000 1.495 193 G CA 0.514 45.225 45.100 -0.649 0.000 0.988 193 G HN 2.618 nan 8.290 nan 0.000 0.707 194 A N -1.019 121.673 122.820 -0.214 0.000 2.604 194 A HA 0.651 4.924 4.320 -0.078 0.000 0.295 194 A C -0.914 176.660 177.584 -0.016 0.000 1.067 194 A CA 0.548 52.519 52.037 -0.111 0.000 0.683 194 A CB 1.213 20.125 19.000 -0.147 0.000 1.281 194 A HN 1.832 nan 8.150 nan 0.000 0.407 195 H N 0.398 119.430 119.070 -0.063 0.000 2.742 195 H HA 0.574 5.082 4.556 -0.080 0.000 0.302 195 H C 0.567 175.874 175.328 -0.035 0.000 1.069 195 H CA 1.352 57.380 56.048 -0.033 0.000 1.446 195 H CB 0.534 30.289 29.762 -0.011 0.000 1.462 195 H HN 1.731 nan 8.280 nan 0.000 0.499 196 G N 3.804 112.385 108.800 -0.365 0.000 2.357 196 G HA2 -0.185 3.728 3.960 -0.078 0.000 0.289 196 G HA3 -0.185 3.728 3.960 -0.078 0.000 0.289 196 G C 0.081 174.874 174.900 -0.179 0.000 1.302 196 G CA -0.469 44.454 45.100 -0.295 0.000 0.936 196 G HN 0.512 nan 8.290 nan 0.000 0.513 197 N N -0.313 118.302 118.700 -0.140 0.000 2.364 197 N HA -0.064 4.629 4.740 -0.078 0.000 0.183 197 N C 1.564 177.028 175.510 -0.077 0.000 1.022 197 N CA 1.052 54.048 53.050 -0.089 0.000 0.883 197 N CB -0.023 38.419 38.487 -0.075 0.000 0.965 197 N HN 0.510 nan 8.380 nan 0.000 0.438 198 K N 0.182 120.527 120.400 -0.092 0.000 2.469 198 K HA 0.222 4.495 4.320 -0.078 0.000 0.201 198 K C 0.116 176.660 176.600 -0.095 0.000 1.028 198 K CA -0.278 55.958 56.287 -0.085 0.000 1.170 198 K CB 0.088 32.534 32.500 -0.091 0.000 0.874 198 K HN 0.128 nan 8.250 nan 0.000 0.507 199 M N 1.633 121.179 119.600 -0.091 0.000 2.243 199 M HA -0.105 4.328 4.480 -0.078 0.000 0.365 199 M C -0.229 176.022 176.300 -0.081 0.000 1.327 199 M CA 0.497 55.749 55.300 -0.080 0.000 0.918 199 M CB 0.376 32.936 32.600 -0.066 0.000 1.894 199 M HN -0.168 nan 8.290 nan 0.000 0.473 200 V N 6.721 126.594 119.914 -0.070 0.000 2.339 200 V HA 0.207 4.280 4.120 -0.078 0.000 0.261 200 V C 0.262 176.318 176.094 -0.064 0.000 1.058 200 V CA -0.376 61.896 62.300 -0.046 0.000 0.897 200 V CB 0.022 31.852 31.823 0.011 0.000 1.052 200 V HN 0.596 nan 8.190 nan 0.000 0.480 201 L N 6.401 127.530 121.223 -0.156 0.000 2.278 201 L HA 0.430 4.723 4.340 -0.078 0.000 0.287 201 L C -0.184 176.609 176.870 -0.129 0.000 1.072 201 L CA -0.236 54.442 54.840 -0.270 0.000 0.819 201 L CB 0.931 42.531 42.059 -0.766 0.000 1.176 201 L HN 0.485 nan 8.230 nan 0.000 0.435 202 L N 4.822 126.061 121.223 0.026 0.000 2.315 202 L HA 0.188 4.481 4.340 -0.078 0.000 0.278 202 L C 1.493 178.529 176.870 0.277 0.000 1.088 202 L CA -0.189 54.761 54.840 0.184 0.000 0.899 202 L CB 0.924 43.127 42.059 0.240 0.000 1.277 202 L HN 0.652 nan 8.230 nan 0.000 0.431 203 K N 2.520 123.105 120.400 0.307 0.000 2.113 203 K HA -0.223 4.050 4.320 -0.078 0.000 0.208 203 K C 2.036 178.768 176.600 0.220 0.000 1.047 203 K CA 1.604 58.105 56.287 0.356 0.000 0.928 203 K CB 0.097 32.801 32.500 0.341 0.000 0.716 203 K HN 0.477 nan 8.250 nan 0.000 0.446 204 R N -0.604 119.994 120.500 0.163 0.000 2.148 204 R HA -0.121 4.172 4.340 -0.078 0.000 0.227 204 R C 0.618 176.851 176.300 -0.112 0.000 1.103 204 R CA 1.239 57.336 56.100 -0.004 0.000 0.983 204 R CB -0.010 30.239 30.300 -0.086 0.000 0.874 204 R HN 0.268 nan 8.270 nan 0.000 0.451 205 Y N 0.246 120.599 120.300 0.087 0.000 2.718 205 Y HA 0.301 4.804 4.550 -0.078 0.000 0.322 205 Y C -0.162 175.834 175.900 0.160 0.000 1.122 205 Y CA -0.272 57.880 58.100 0.087 0.000 1.348 205 Y CB 0.327 38.794 38.460 0.012 0.000 1.174 205 Y HN -0.064 nan 8.280 nan 0.000 0.523 206 I N 1.243 121.948 120.570 0.226 0.000 2.359 206 I HA 0.337 4.460 4.170 -0.078 0.000 0.294 206 I C 0.062 176.258 176.117 0.132 0.000 0.987 206 I CA -0.502 60.913 61.300 0.191 0.000 1.225 206 I CB 1.541 39.650 38.000 0.182 0.000 1.366 206 I HN 0.084 nan 8.210 nan 0.000 0.466 207 T N 1.900 116.520 114.554 0.111 0.000 2.906 207 T HA 0.606 4.909 4.350 -0.078 0.000 0.295 207 T C -0.013 174.702 174.700 0.025 0.000 1.075 207 T CA -0.595 61.557 62.100 0.087 0.000 1.005 207 T CB 2.488 71.419 68.868 0.104 0.000 1.136 207 T HN 0.221 nan 8.240 nan 0.000 0.498 208 V N -0.019 119.899 119.914 0.006 0.000 3.368 208 V HA 0.245 4.318 4.120 -0.078 0.000 0.255 208 V C -1.586 174.535 176.094 0.045 0.000 1.466 208 V CA -0.384 61.856 62.300 -0.099 0.000 1.095 208 V CB -0.553 30.963 31.823 -0.511 0.000 0.899 208 V HN 0.675 nan 8.190 nan 0.000 0.440 209 P HA -0.021 nan 4.420 nan 0.000 0.314 209 P C 0.856 178.284 177.300 0.214 0.000 1.376 209 P CA 0.445 63.622 63.100 0.128 0.000 0.821 209 P CB 0.082 31.824 31.700 0.070 0.000 1.691 210 Q N -0.949 118.929 119.800 0.130 0.000 1.931 210 Q HA -0.374 3.919 4.340 -0.078 0.000 0.157 210 Q C 1.605 177.654 176.000 0.083 0.000 2.289 210 Q CA 2.768 58.623 55.803 0.086 0.000 1.078 210 Q CB -1.906 26.860 28.738 0.046 0.000 1.101 210 Q HN 0.600 nan 8.270 nan 0.000 0.694 211 E N -1.457 118.793 120.200 0.084 0.000 2.118 211 E HA -0.167 4.136 4.350 -0.078 0.000 0.195 211 E C 1.620 178.163 176.600 -0.095 0.000 0.992 211 E CA 1.398 57.776 56.400 -0.037 0.000 0.804 211 E CB -0.287 29.343 29.700 -0.117 0.000 0.741 211 E HN 0.528 nan 8.360 nan 0.000 0.458 212 F N 0.510 120.460 119.950 0.000 0.000 2.325 212 F HA -0.052 4.429 4.527 -0.077 0.000 0.299 212 F C 2.109 177.905 175.800 -0.008 0.000 1.090 212 F CA 0.650 58.648 58.000 -0.002 0.000 1.392 212 F CB -0.137 38.863 39.000 0.001 0.000 1.053 212 F HN -0.020 nan 8.300 nan 0.000 0.521 213 I N -0.152 120.510 120.570 0.153 0.000 2.286 213 I HA -0.258 3.865 4.170 -0.078 0.000 0.245 213 I C 1.798 177.935 176.117 0.033 0.000 1.104 213 I CA 1.275 62.620 61.300 0.074 0.000 1.397 213 I CB -0.623 37.407 38.000 0.050 0.000 1.072 213 I HN 0.146 nan 8.210 nan 0.000 0.417 214 N N 1.080 119.789 118.700 0.015 0.000 2.205 214 N HA -0.174 4.519 4.740 -0.078 0.000 0.186 214 N C 1.255 176.753 175.510 -0.020 0.000 1.015 214 N CA 0.894 53.939 53.050 -0.009 0.000 0.862 214 N CB -0.110 38.363 38.487 -0.024 0.000 0.986 214 N HN 0.303 nan 8.380 nan 0.000 0.429 215 N N 0.798 119.480 118.700 -0.030 0.000 2.398 215 N HA 0.055 4.748 4.740 -0.078 0.000 0.188 215 N C -0.494 175.013 175.510 -0.007 0.000 1.122 215 N CA 0.363 53.389 53.050 -0.040 0.000 0.866 215 N CB 0.290 38.721 38.487 -0.094 0.000 0.970 215 N HN 0.200 nan 8.380 nan 0.000 0.462 219 I N 1.956 122.569 120.570 0.071 0.000 2.775 219 I HA 0.318 4.441 4.170 -0.078 0.000 0.295 219 I C -1.098 175.028 176.117 0.015 0.000 1.287 219 I CA -0.440 60.878 61.300 0.029 0.000 1.029 219 I CB 2.294 40.305 38.000 0.019 0.000 1.282 219 I HN 0.166 nan 8.210 nan 0.000 0.426 220 T N 0.975 115.522 114.554 -0.011 0.000 2.952 220 T HA 0.348 4.651 4.350 -0.078 0.000 0.286 220 T C 0.601 175.272 174.700 -0.048 0.000 1.024 220 T CA -0.639 61.449 62.100 -0.020 0.000 1.029 220 T CB 1.637 70.493 68.868 -0.020 0.000 1.094 220 T HN 0.559 nan 8.240 nan 0.000 0.515 221 D N -0.054 120.317 120.400 -0.048 0.000 2.149 221 D HA -0.154 4.439 4.640 -0.078 0.000 0.198 221 D C 1.812 178.051 176.300 -0.102 0.000 0.990 221 D CA 1.384 55.338 54.000 -0.077 0.000 0.839 221 D CB 0.100 40.871 40.800 -0.049 0.000 0.948 221 D HN 0.699 nan 8.370 nan 0.000 0.460 222 Q N 0.552 120.310 119.800 -0.068 0.000 2.049 222 Q HA -0.091 4.202 4.340 -0.078 0.000 0.198 222 Q C 0.696 176.648 176.000 -0.080 0.000 0.971 222 Q CA 0.658 56.422 55.803 -0.065 0.000 0.833 222 Q CB 0.254 28.969 28.738 -0.039 0.000 0.896 222 Q HN 0.413 nan 8.270 nan 0.000 0.434 226 D N 0.879 121.059 120.400 -0.366 0.000 2.123 226 D HA -0.066 4.527 4.640 -0.078 0.000 0.196 226 D C 1.997 178.274 176.300 -0.038 0.000 0.992 226 D CA 1.651 55.518 54.000 -0.221 0.000 0.833 226 D CB 0.093 40.836 40.800 -0.095 0.000 0.954 226 D HN 0.523 nan 8.370 nan 0.000 0.455 227 A N 0.788 123.578 122.820 -0.051 0.000 1.883 227 A HA -0.171 4.103 4.320 -0.078 0.000 0.217 227 A C 2.421 180.020 177.584 0.025 0.000 1.186 227 A CA 1.043 53.073 52.037 -0.012 0.000 0.624 227 A CB -0.803 18.173 19.000 -0.039 0.000 0.822 227 A HN 0.216 nan 8.150 nan 0.000 0.444 228 I N -1.469 119.114 120.570 0.021 0.000 2.264 228 I HA -0.245 3.878 4.170 -0.078 0.000 0.248 228 I C 2.270 178.580 176.117 0.323 0.000 1.111 228 I CA 1.063 62.431 61.300 0.115 0.000 1.382 228 I CB -0.310 37.763 38.000 0.121 0.000 1.060 228 I HN 0.264 nan 8.210 nan 0.000 0.418 229 F N 1.316 121.309 119.950 0.072 0.000 2.069 229 F HA -0.263 4.217 4.527 -0.078 0.000 0.298 229 F C 2.425 178.269 175.800 0.073 0.000 1.113 229 F CA 1.368 59.416 58.000 0.080 0.000 1.214 229 F CB -1.194 37.843 39.000 0.062 0.000 0.978 229 F HN 0.157 nan 8.300 nan 0.000 0.474 230 D N -0.385 120.170 120.400 0.258 0.000 2.104 230 D HA -0.205 4.389 4.640 -0.078 0.000 0.194 230 D C 2.385 178.757 176.300 0.120 0.000 0.994 230 D CA 1.299 55.386 54.000 0.145 0.000 0.830 230 D CB -0.482 40.374 40.800 0.093 0.000 0.959 230 D HN 0.155 nan 8.370 nan 0.000 0.452 231 R N 0.092 120.654 120.500 0.102 0.000 2.120 231 R HA -0.082 4.211 4.340 -0.078 0.000 0.234 231 R C 2.050 178.475 176.300 0.207 0.000 1.123 231 R CA 1.416 57.555 56.100 0.065 0.000 0.975 231 R CB -0.127 30.090 30.300 -0.138 0.000 0.866 231 R HN 0.074 nan 8.270 nan 0.000 0.446 232 T N 0.479 115.201 114.554 0.281 0.000 2.737 232 T HA -0.056 4.248 4.350 -0.078 0.000 0.265 232 T C 1.705 176.498 174.700 0.156 0.000 1.038 232 T CA 1.442 63.711 62.100 0.282 0.000 1.144 232 T CB -0.081 68.928 68.868 0.235 0.000 0.866 232 T HN 0.167 nan 8.240 nan 0.000 0.434 233 I N 1.315 121.948 120.570 0.106 0.000 2.394 233 I HA -0.107 4.017 4.170 -0.078 0.000 0.251 233 I C 1.416 177.579 176.117 0.077 0.000 1.136 233 I CA 1.197 62.533 61.300 0.059 0.000 1.425 233 I CB -0.298 37.721 38.000 0.032 0.000 1.079 233 I HN 0.230 nan 8.210 nan 0.000 0.425 234 N N -0.853 117.905 118.700 0.097 0.000 2.235 234 N HA 0.019 4.712 4.740 -0.078 0.000 0.209 234 N C 1.324 176.899 175.510 0.108 0.000 1.122 234 N CA 0.032 53.142 53.050 0.101 0.000 0.845 234 N CB 0.378 38.915 38.487 0.082 0.000 1.004 234 N HN 0.067 nan 8.380 nan 0.000 0.499 235 T N 0.335 114.965 114.554 0.127 0.000 2.708 235 T HA -0.152 4.151 4.350 -0.078 0.000 0.266 235 T C 2.124 176.864 174.700 0.067 0.000 1.037 235 T CA 1.440 63.616 62.100 0.126 0.000 1.146 235 T CB -0.199 68.783 68.868 0.190 0.000 0.865 235 T HN 0.395 nan 8.240 nan 0.000 0.435 236 A N 1.153 124.014 122.820 0.069 0.000 1.883 236 A HA -0.079 4.194 4.320 -0.078 0.000 0.217 236 A C 2.226 179.721 177.584 -0.148 0.000 1.186 236 A CA 1.552 53.570 52.037 -0.032 0.000 0.624 236 A CB -0.923 18.116 19.000 0.066 0.000 0.822 236 A HN 0.434 nan 8.150 nan 0.000 0.444 237 L N 0.138 121.377 121.223 0.027 0.000 2.012 237 L HA -0.187 4.106 4.340 -0.078 0.000 0.210 237 L C 2.394 179.258 176.870 -0.010 0.000 1.073 237 L CA 2.759 57.630 54.840 0.053 0.000 0.748 237 L CB -0.643 41.537 42.059 0.201 0.000 0.891 237 L HN 0.647 nan 8.230 nan 0.000 0.431 238 E N -0.568 119.642 120.200 0.017 0.000 2.118 238 E HA -0.254 4.049 4.350 -0.078 0.000 0.195 238 E C 2.190 178.781 176.600 -0.015 0.000 0.992 238 E CA 1.788 58.195 56.400 0.011 0.000 0.804 238 E CB -0.235 29.483 29.700 0.030 0.000 0.741 238 E HN 0.650 nan 8.360 nan 0.000 0.458 239 I N 0.017 120.562 120.570 -0.042 0.000 2.406 239 I HA -0.180 3.944 4.170 -0.078 0.000 0.249 239 I C 2.286 178.343 176.117 -0.100 0.000 1.122 239 I CA 0.257 61.525 61.300 -0.053 0.000 1.431 239 I CB 0.096 38.059 38.000 -0.062 0.000 1.087 239 I HN 0.049 nan 8.210 nan 0.000 0.424 240 V N 1.220 121.006 119.914 -0.214 0.000 2.392 240 V HA -0.276 3.797 4.120 -0.078 0.000 0.249 240 V C 2.036 178.040 176.094 -0.150 0.000 1.059 240 V CA 1.804 63.925 62.300 -0.299 0.000 1.051 240 V CB -0.668 30.799 31.823 -0.593 0.000 0.658 240 V HN 0.472 nan 8.190 nan 0.000 0.455 241 N N -0.543 118.108 118.700 -0.081 0.000 2.457 241 N HA 0.040 4.734 4.740 -0.078 0.000 0.180 241 N C 1.555 177.062 175.510 -0.004 0.000 1.050 241 N CA 0.888 53.922 53.050 -0.026 0.000 0.906 241 N CB 0.160 38.647 38.487 -0.000 0.000 0.968 241 N HN 0.412 nan 8.380 nan 0.000 0.445 242 L N -1.691 119.535 121.223 0.005 0.000 2.408 242 L HA 0.053 4.346 4.340 -0.078 0.000 0.215 242 L C 1.617 178.549 176.870 0.105 0.000 1.081 242 L CA 0.647 55.511 54.840 0.040 0.000 0.840 242 L CB 0.189 42.268 42.059 0.033 0.000 1.002 242 L HN 0.183 nan 8.230 nan 0.000 0.468 243 H N -1.702 117.347 119.070 -0.034 0.000 2.859 243 H HA 0.571 5.046 4.556 -0.134 0.000 0.125 243 H C -0.640 174.679 175.328 -0.014 0.000 1.201 243 H CA 0.381 56.421 56.048 -0.013 0.000 1.150 243 H CB 0.613 30.374 29.762 -0.001 0.000 0.781 243 H HN 0.003 nan 8.280 nan 0.000 0.238 244 A N -0.264 122.364 122.820 -0.320 0.000 2.515 244 A HA 0.497 4.770 4.320 -0.078 0.000 0.292 244 A C -0.992 176.463 177.584 -0.216 0.000 1.065 244 A CA -0.037 51.787 52.037 -0.355 0.000 0.641 244 A CB 0.340 19.017 19.000 -0.538 0.000 1.306 244 A HN 0.462 nan 8.150 nan 0.000 0.441 245 S N 1.340 116.906 115.700 -0.223 0.000 2.575 245 S HA 0.352 4.775 4.470 -0.078 0.000 0.295 245 S C -2.164 172.429 174.600 -0.012 0.000 1.267 245 S CA -0.460 57.610 58.200 -0.217 0.000 1.074 245 S CB -0.347 62.772 63.200 -0.134 0.000 0.829 245 S HN 0.389 nan 8.310 nan 0.000 0.497 246 P HA 0.032 nan 4.420 nan 0.000 0.263 246 P C -0.331 177.007 177.300 0.063 0.000 1.175 246 P CA 0.402 63.469 63.100 -0.055 0.000 0.761 246 P CB 0.001 31.668 31.700 -0.055 0.000 0.794 247 Y N -0.101 120.193 120.300 -0.009 0.000 2.460 247 Y HA 0.193 4.765 4.550 0.037 0.000 0.276 247 Y C 1.391 177.285 175.900 -0.009 0.000 1.119 247 Y CA -0.198 57.898 58.100 -0.008 0.000 1.181 247 Y CB -0.836 37.620 38.460 -0.006 0.000 1.304 247 Y HN -0.035 nan 8.280 nan 0.000 0.536 248 V N 1.791 121.559 119.914 -0.242 0.000 2.244 248 V HA -0.219 3.855 4.120 -0.078 0.000 0.244 248 V C 2.792 178.842 176.094 -0.073 0.000 1.042 248 V CA 2.534 64.764 62.300 -0.116 0.000 1.006 248 V CB -1.221 30.478 31.823 -0.207 0.000 0.641 248 V HN 0.550 nan 8.190 nan 0.000 0.446 249 A N 0.449 123.204 122.820 -0.108 0.000 1.902 249 A HA -0.090 4.184 4.320 -0.078 0.000 0.217 249 A C 0.564 178.120 177.584 -0.048 0.000 1.181 249 A CA 1.904 53.890 52.037 -0.084 0.000 0.623 249 A CB -1.905 17.032 19.000 -0.104 0.000 0.818 249 A HN 0.538 nan 8.150 nan 0.000 0.443 250 P HA -0.200 nan 4.420 nan 0.000 0.215 250 P C 1.788 179.086 177.300 -0.002 0.000 1.157 250 P CA 2.140 65.234 63.100 -0.009 0.000 0.874 250 P CB -0.131 31.585 31.700 0.025 0.000 0.790 251 A N -0.061 122.768 122.820 0.016 0.000 1.883 251 A HA -0.154 4.119 4.320 -0.078 0.000 0.217 251 A C 2.363 179.952 177.584 0.007 0.000 1.186 251 A CA 2.381 54.432 52.037 0.023 0.000 0.624 251 A CB -1.671 17.356 19.000 0.045 0.000 0.822 251 A HN 0.201 nan 8.150 nan 0.000 0.444 252 A N -0.319 122.498 122.820 -0.006 0.000 1.933 252 A HA 0.168 4.441 4.320 -0.078 0.000 0.218 252 A C 2.493 180.071 177.584 -0.010 0.000 1.175 252 A CA 2.122 54.152 52.037 -0.011 0.000 0.628 252 A CB -0.982 18.001 19.000 -0.029 0.000 0.814 252 A HN 1.045 nan 8.150 nan 0.000 0.444 253 A N 0.186 122.995 122.820 -0.019 0.000 1.858 253 A HA -0.097 4.176 4.320 -0.078 0.000 0.216 253 A C 2.111 179.693 177.584 -0.004 0.000 1.190 253 A CA 1.545 53.571 52.037 -0.019 0.000 0.617 253 A CB -0.687 18.291 19.000 -0.036 0.000 0.827 253 A HN 0.486 nan 8.150 nan 0.000 0.443 254 I N 0.056 120.625 120.570 -0.002 0.000 2.151 254 I HA -0.263 3.860 4.170 -0.078 0.000 0.243 254 I C 2.130 178.267 176.117 0.034 0.000 1.080 254 I CA 1.071 62.378 61.300 0.012 0.000 1.339 254 I CB -0.320 37.685 38.000 0.007 0.000 1.039 254 I HN 0.258 nan 8.210 nan 0.000 0.409 255 I N 0.559 121.146 120.570 0.028 0.000 2.394 255 I HA -0.245 3.878 4.170 -0.078 0.000 0.251 255 I C 2.512 178.653 176.117 0.039 0.000 1.136 255 I CA 1.420 62.742 61.300 0.037 0.000 1.425 255 I CB -1.191 36.826 38.000 0.027 0.000 1.079 255 I HN 0.405 nan 8.210 nan 0.000 0.425 256 E N 0.839 121.055 120.200 0.028 0.000 2.110 256 E HA -0.229 4.075 4.350 -0.078 0.000 0.193 256 E C 2.327 178.953 176.600 0.044 0.000 0.988 256 E CA 1.249 57.665 56.400 0.026 0.000 0.804 256 E CB 0.054 29.761 29.700 0.012 0.000 0.745 256 E HN 0.393 nan 8.360 nan 0.000 0.458 257 M N 0.117 119.752 119.600 0.058 0.000 2.123 257 M HA -0.074 4.359 4.480 -0.078 0.000 0.263 257 M C 2.460 178.842 176.300 0.136 0.000 1.069 257 M CA 1.475 56.833 55.300 0.096 0.000 1.133 257 M CB -0.115 32.550 32.600 0.109 0.000 1.356 257 M HN 0.183 nan 8.290 nan 0.000 0.415 258 A N 0.170 123.071 122.820 0.134 0.000 1.908 258 A HA -0.238 4.035 4.320 -0.078 0.000 0.218 258 A C 2.026 179.691 177.584 0.136 0.000 1.181 258 A CA 2.087 54.222 52.037 0.162 0.000 0.627 258 A CB -0.892 18.183 19.000 0.123 0.000 0.818 258 A HN 0.587 nan 8.150 nan 0.000 0.445 259 E N -0.457 119.794 120.200 0.085 0.000 2.110 259 E HA -0.181 4.122 4.350 -0.078 0.000 0.193 259 E C 2.131 178.751 176.600 0.033 0.000 0.988 259 E CA 1.269 57.701 56.400 0.054 0.000 0.804 259 E CB -0.169 29.552 29.700 0.035 0.000 0.745 259 E HN 0.547 nan 8.360 nan 0.000 0.458 260 S N -0.951 114.771 115.700 0.038 0.000 2.402 260 S HA -0.181 4.242 4.470 -0.078 0.000 0.229 260 S C 1.717 176.300 174.600 -0.028 0.000 1.021 260 S CA 1.104 59.308 58.200 0.007 0.000 0.974 260 S CB -0.380 62.832 63.200 0.019 0.000 0.800 260 S HN 0.542 nan 8.310 nan 0.000 0.484 261 Y N 1.606 121.814 120.300 -0.153 0.000 2.153 261 Y HA 0.070 4.573 4.550 -0.078 0.000 0.289 261 Y C 1.896 177.694 175.900 -0.170 0.000 1.127 261 Y CA 1.607 59.541 58.100 -0.277 0.000 1.131 261 Y CB -0.421 37.730 38.460 -0.514 0.000 0.995 261 Y HN 0.246 nan 8.280 nan 0.000 0.505 262 I N 0.064 120.614 120.570 -0.033 0.000 2.226 262 I HA -0.267 3.856 4.170 -0.078 0.000 0.245 262 I C 1.728 177.762 176.117 -0.139 0.000 1.100 262 I CA 1.217 62.468 61.300 -0.082 0.000 1.374 262 I CB -0.248 37.786 38.000 0.057 0.000 1.057 262 I HN 0.142 nan 8.210 nan 0.000 0.413 263 R N 0.446 120.888 120.500 -0.096 0.000 2.317 263 R HA 0.034 4.327 4.340 -0.078 0.000 0.208 263 R C -0.097 176.139 176.300 -0.107 0.000 0.914 263 R CA 0.116 56.166 56.100 -0.082 0.000 1.060 263 R CB -0.897 29.378 30.300 -0.042 0.000 1.015 263 R HN 0.240 nan 8.270 nan 0.000 0.498 264 D N 0.507 120.811 120.400 -0.160 0.000 2.705 264 D HA -0.171 4.422 4.640 -0.078 0.000 0.240 264 D C 0.398 176.644 176.300 -0.090 0.000 1.137 264 D CA 0.277 54.183 54.000 -0.156 0.000 0.677 264 D CB -1.087 39.619 40.800 -0.156 0.000 1.049 264 D HN 0.240 nan 8.370 nan 0.000 0.427 265 L N 0.413 121.595 121.223 -0.068 0.000 2.270 265 L HA 0.148 4.441 4.340 -0.078 0.000 0.210 265 L C 1.739 178.591 176.870 -0.029 0.000 1.104 265 L CA 0.635 55.452 54.840 -0.039 0.000 0.804 265 L CB -0.128 41.917 42.059 -0.023 0.000 0.937 265 L HN 0.257 nan 8.230 nan 0.000 0.450 266 R N 0.121 120.601 120.500 -0.033 0.000 3.651 266 R HA -0.153 4.141 4.340 -0.078 0.000 0.292 266 R C -0.107 176.192 176.300 -0.001 0.000 1.161 266 R CA 0.470 56.559 56.100 -0.019 0.000 0.787 266 R CB -1.737 28.551 30.300 -0.020 0.000 1.249 266 R HN 0.330 nan 8.270 nan 0.000 0.476 267 K N 0.620 121.022 120.400 0.002 0.000 2.414 267 K HA 0.169 4.442 4.320 -0.078 0.000 0.272 267 K C 0.347 176.960 176.600 0.022 0.000 0.993 267 K CA 0.010 56.304 56.287 0.012 0.000 0.964 267 K CB 0.875 33.382 32.500 0.012 0.000 0.925 267 K HN -0.126 nan 8.250 nan 0.000 0.487 268 V N 5.568 125.498 119.914 0.025 0.000 2.368 268 V HA 0.239 4.313 4.120 -0.078 0.000 0.266 268 V C -0.167 175.941 176.094 0.024 0.000 1.045 268 V CA -0.357 61.964 62.300 0.036 0.000 0.899 268 V CB -0.051 31.802 31.823 0.050 0.000 1.006 268 V HN 0.503 nan 8.190 nan 0.000 0.470 269 L N 5.686 126.928 121.223 0.032 0.000 2.401 269 L HA 0.612 4.905 4.340 -0.078 0.000 0.266 269 L C -0.522 176.367 176.870 0.031 0.000 0.991 269 L CA -0.626 54.225 54.840 0.018 0.000 0.818 269 L CB 2.653 44.728 42.059 0.028 0.000 1.321 269 L HN 0.387 nan 8.230 nan 0.000 0.413 270 I N 2.112 122.687 120.570 0.008 0.000 2.308 270 I HA 0.261 4.384 4.170 -0.078 0.000 0.293 270 I C -0.573 175.562 176.117 0.031 0.000 1.078 270 I CA 0.062 61.380 61.300 0.030 0.000 1.292 270 I CB 0.292 38.297 38.000 0.008 0.000 1.423 270 I HN 0.542 nan 8.210 nan 0.000 0.493 271 C N 3.296 122.628 119.300 0.054 0.000 2.889 271 C HA 0.404 4.817 4.460 -0.078 0.000 0.307 271 C C 0.544 175.579 174.990 0.076 0.000 1.251 271 C CA -0.858 58.193 59.018 0.054 0.000 1.593 271 C CB 1.802 29.585 27.740 0.071 0.000 2.104 271 C HN 0.676 nan 8.230 nan 0.000 0.476 272 S N 1.172 116.922 115.700 0.083 0.000 2.488 272 S HA 0.468 4.892 4.470 -0.078 0.000 0.278 272 S C -0.087 174.656 174.600 0.239 0.000 1.259 272 S CA 0.441 58.731 58.200 0.151 0.000 1.061 272 S CB -0.020 63.264 63.200 0.140 0.000 0.910 272 S HN 0.877 nan 8.310 nan 0.000 0.491 273 T N 3.957 118.600 114.554 0.149 0.000 2.841 273 T HA 0.488 4.791 4.350 -0.078 0.000 0.296 273 T C -1.210 173.152 174.700 -0.564 0.000 1.166 273 T CA -0.777 61.280 62.100 -0.073 0.000 1.007 273 T CB 0.890 69.735 68.868 -0.038 0.000 1.253 273 T HN 0.508 nan 8.240 nan 0.000 0.511 274 L N 3.707 124.320 121.223 -1.016 0.000 2.361 274 L HA 0.504 4.798 4.340 -0.078 0.000 0.278 274 L C -0.819 175.820 176.870 -0.385 0.000 1.113 274 L CA 0.074 54.282 54.840 -1.055 0.000 0.849 274 L CB -0.237 41.273 42.059 -0.914 0.000 1.155 274 L HN 0.539 nan 8.230 nan 0.000 0.452 275 L N 5.968 127.063 121.223 -0.214 0.000 2.305 275 L HA 0.328 4.621 4.340 -0.078 0.000 0.281 275 L C 0.282 177.146 176.870 -0.011 0.000 1.085 275 L CA -0.170 54.656 54.840 -0.023 0.000 0.813 275 L CB 0.708 42.838 42.059 0.119 0.000 1.157 275 L HN 0.674 nan 8.230 nan 0.000 0.436 276 E N 2.490 122.688 120.200 -0.003 0.000 3.388 276 E HA 0.335 4.638 4.350 -0.078 0.000 0.214 276 E C 0.809 177.416 176.600 0.011 0.000 1.040 276 E CA 0.095 56.496 56.400 0.002 0.000 1.327 276 E CB 0.965 30.657 29.700 -0.014 0.000 1.243 276 E HN 0.998 nan 8.360 nan 0.000 0.444 277 G N 0.759 109.583 108.800 0.039 0.000 2.545 277 G HA2 -0.238 3.675 3.960 -0.078 0.000 0.195 277 G HA3 -0.238 3.675 3.960 -0.078 0.000 0.195 277 G C 0.235 175.147 174.900 0.021 0.000 1.009 277 G CA -0.818 44.296 45.100 0.023 0.000 0.703 277 G HN 0.257 nan 8.290 nan 0.000 0.479 278 Q N -0.252 119.551 119.800 0.004 0.000 2.304 278 Q HA 0.439 4.732 4.340 -0.078 0.000 0.301 278 Q C 0.615 176.657 176.000 0.071 0.000 1.063 278 Q CA 0.722 56.458 55.803 -0.112 0.000 0.947 278 Q CB -0.154 28.486 28.738 -0.162 0.000 1.201 278 Q HN 0.681 nan 8.270 nan 0.000 0.389 279 Y N -0.249 120.033 120.300 -0.030 0.000 4.538 279 Y HA -0.302 4.202 4.550 -0.078 0.000 0.225 279 Y C 1.204 177.201 175.900 0.161 0.000 1.074 279 Y CA 1.044 59.134 58.100 -0.017 0.000 1.942 279 Y CB -2.006 36.328 38.460 -0.211 0.000 1.618 279 Y HN 0.992 nan 8.280 nan 0.000 0.642 280 G N -0.765 108.127 108.800 0.154 0.000 2.160 280 G HA2 -0.292 3.621 3.960 -0.078 0.000 0.244 280 G HA3 -0.292 3.621 3.960 -0.078 0.000 0.244 280 G C -0.187 174.632 174.900 -0.135 0.000 1.022 280 G CA 0.303 45.410 45.100 0.010 0.000 0.741 280 G HN 0.734 nan 8.290 nan 0.000 0.508 281 H N -0.341 118.815 119.070 0.143 0.000 2.797 281 H HA 0.683 5.192 4.556 -0.077 0.000 0.372 281 H C 0.069 175.450 175.328 0.088 0.000 1.168 281 H CA -0.313 55.814 56.048 0.132 0.000 1.163 281 H CB 1.978 31.858 29.762 0.196 0.000 1.778 281 H HN 0.345 nan 8.280 nan 0.000 0.551 282 K N 1.432 121.940 120.400 0.181 0.000 2.568 282 K HA 0.203 4.477 4.320 -0.078 0.000 0.273 282 K C -1.078 175.578 176.600 0.094 0.000 0.951 282 K CA -0.876 55.472 56.287 0.102 0.000 0.854 282 K CB 2.577 35.111 32.500 0.057 0.000 1.424 282 K HN 0.661 nan 8.250 nan 0.000 0.427 286 F N 4.632 124.588 119.950 0.011 0.000 2.421 286 F HA 0.828 5.309 4.527 -0.077 0.000 0.337 286 F C 0.491 176.269 175.800 -0.037 0.000 1.105 286 F CA -0.072 57.927 58.000 -0.002 0.000 1.049 286 F CB 1.893 40.885 39.000 -0.013 0.000 1.139 286 F HN 0.477 nan 8.300 nan 0.000 0.479 287 A N 1.707 124.588 122.820 0.101 0.000 2.572 287 A HA 0.709 4.983 4.320 -0.078 0.000 0.295 287 A C -0.489 177.130 177.584 0.059 0.000 1.072 287 A CA -0.550 51.488 52.037 0.002 0.000 0.691 287 A CB 0.965 19.901 19.000 -0.106 0.000 1.291 287 A HN 0.916 nan 8.150 nan 0.000 0.404 288 G N 0.111 108.922 108.800 0.018 0.000 2.378 288 G HA2 0.541 4.454 3.960 -0.078 0.000 0.255 288 G HA3 0.541 4.454 3.960 -0.078 0.000 0.255 288 G C -0.112 174.856 174.900 0.113 0.000 1.270 288 G CA 0.736 45.873 45.100 0.061 0.000 0.876 288 G HN 1.275 nan 8.290 nan 0.000 0.521 289 T N 2.789 117.417 114.554 0.124 0.000 2.886 289 T HA 0.522 4.825 4.350 -0.078 0.000 0.330 289 T C -3.009 171.770 174.700 0.132 0.000 1.488 289 T CA -0.959 61.233 62.100 0.154 0.000 1.054 289 T CB 2.061 71.083 68.868 0.256 0.000 1.348 289 T HN 0.271 nan 8.240 nan 0.000 0.489 290 P HA 0.332 nan 4.420 nan 0.000 0.262 290 P C -0.889 176.469 177.300 0.097 0.000 1.182 290 P CA 0.158 63.335 63.100 0.128 0.000 0.761 290 P CB 0.264 32.064 31.700 0.166 0.000 0.795 291 L N 2.285 123.555 121.223 0.080 0.000 2.341 291 L HA 0.546 4.839 4.340 -0.078 0.000 0.254 291 L C -0.426 176.480 176.870 0.061 0.000 1.040 291 L CA -1.365 53.516 54.840 0.069 0.000 0.837 291 L CB 2.251 44.357 42.059 0.079 0.000 1.425 291 L HN -0.019 nan 8.230 nan 0.000 0.414 292 V N 2.257 122.203 119.914 0.053 0.000 2.357 292 V HA 0.420 4.493 4.120 -0.078 0.000 0.284 292 V C -0.163 175.958 176.094 0.045 0.000 1.018 292 V CA -0.290 62.035 62.300 0.042 0.000 0.841 292 V CB 1.566 33.406 31.823 0.028 0.000 0.991 292 V HN 0.414 nan 8.190 nan 0.000 0.437 293 I N 4.760 125.354 120.570 0.040 0.000 2.307 293 I HA 0.618 4.741 4.170 -0.078 0.000 0.289 293 I C 0.850 176.953 176.117 -0.023 0.000 1.021 293 I CA 0.216 61.532 61.300 0.027 0.000 1.224 293 I CB 1.308 39.342 38.000 0.056 0.000 1.376 293 I HN 0.754 nan 8.210 nan 0.000 0.470 294 G N 3.152 111.921 108.800 -0.052 0.000 3.251 294 G HA2 0.433 4.346 3.960 -0.078 0.000 0.248 294 G HA3 0.433 4.346 3.960 -0.078 0.000 0.248 294 G C 0.805 175.566 174.900 -0.232 0.000 1.320 294 G CA -0.203 44.831 45.100 -0.110 0.000 0.982 294 G HN 0.583 nan 8.290 nan 0.000 0.575 295 G N -0.455 108.168 108.800 -0.296 0.000 2.598 295 G HA2 -0.081 3.832 3.960 -0.078 0.000 0.215 295 G HA3 -0.081 3.832 3.960 -0.078 0.000 0.215 295 G C 1.005 175.701 174.900 -0.340 0.000 1.131 295 G CA 0.447 45.245 45.100 -0.502 0.000 0.785 295 G HN 0.408 nan 8.290 nan 0.000 0.539 296 N N 0.678 119.306 118.700 -0.120 0.000 2.336 296 N HA 0.194 4.887 4.740 -0.078 0.000 0.189 296 N C 1.503 177.090 175.510 0.129 0.000 1.113 296 N CA 0.862 53.920 53.050 0.014 0.000 0.858 296 N CB 1.018 39.513 38.487 0.012 0.000 0.970 296 N HN 0.429 nan 8.380 nan 0.000 0.471 297 G N 0.383 109.265 108.800 0.137 0.000 2.709 297 G HA2 -0.269 3.644 3.960 -0.078 0.000 0.228 297 G HA3 -0.269 3.644 3.960 -0.078 0.000 0.228 297 G C -0.682 174.270 174.900 0.086 0.000 1.215 297 G CA -0.308 44.844 45.100 0.087 0.000 1.003 297 G HN 0.030 nan 8.290 nan 0.000 0.584 298 V N 3.460 123.490 119.914 0.192 0.000 2.372 298 V HA 0.389 4.462 4.120 -0.078 0.000 0.261 298 V C 0.635 176.776 176.094 0.079 0.000 1.055 298 V CA -0.176 62.207 62.300 0.139 0.000 0.930 298 V CB 0.861 32.772 31.823 0.146 0.000 1.031 298 V HN 0.553 nan 8.190 nan 0.000 0.479 302 V N 4.602 124.523 119.914 0.013 0.000 2.435 302 V HA 0.518 4.592 4.120 -0.078 0.000 0.290 302 V C -0.058 176.037 176.094 0.003 0.000 1.030 302 V CA -0.489 61.822 62.300 0.018 0.000 0.881 302 V CB 1.453 33.281 31.823 0.008 0.000 0.983 302 V HN 0.649 nan 8.190 nan 0.000 0.445 303 I N 3.854 124.436 120.570 0.019 0.000 2.321 303 I HA 0.350 4.474 4.170 -0.078 0.000 0.291 303 I C 0.369 176.464 176.117 -0.037 0.000 0.998 303 I CA -0.186 61.111 61.300 -0.005 0.000 1.227 303 I CB 1.282 39.295 38.000 0.022 0.000 1.368 303 I HN 0.661 nan 8.210 nan 0.000 0.466 304 E N 7.421 127.531 120.200 -0.148 0.000 2.089 304 E HA 0.307 4.610 4.350 -0.078 0.000 0.284 304 E C -0.775 175.669 176.600 -0.260 0.000 1.023 304 E CA -0.647 55.527 56.400 -0.376 0.000 0.819 304 E CB 0.801 30.177 29.700 -0.539 0.000 1.076 304 E HN 0.524 nan 8.360 nan 0.000 0.396 305 L N 4.436 125.581 121.223 -0.131 0.000 2.455 305 L HA -0.003 4.291 4.340 -0.078 0.000 0.272 305 L C 0.667 177.496 176.870 -0.070 0.000 1.174 305 L CA 0.340 55.119 54.840 -0.102 0.000 0.869 305 L CB 0.467 42.405 42.059 -0.202 0.000 1.130 305 L HN 0.555 nan 8.230 nan 0.000 0.474 306 Q N 4.317 124.118 119.800 0.002 0.000 3.026 306 Q HA 0.257 4.550 4.340 -0.078 0.000 0.258 306 Q C -0.559 175.493 176.000 0.087 0.000 1.388 306 Q CA -0.156 55.656 55.803 0.015 0.000 1.000 306 Q CB 0.056 28.806 28.738 0.020 0.000 1.634 306 Q HN 0.488 nan 8.270 nan 0.000 0.571 307 L N 1.652 122.923 121.223 0.079 0.000 2.467 307 L HA 0.050 4.343 4.340 -0.078 0.000 0.270 307 L C 0.822 177.746 176.870 0.090 0.000 1.205 307 L CA -0.397 54.512 54.840 0.116 0.000 0.828 307 L CB 0.005 42.117 42.059 0.089 0.000 1.101 307 L HN 0.533 nan 8.230 nan 0.000 0.479 308 N N 1.320 120.079 118.700 0.099 0.000 2.448 308 N HA 0.283 4.976 4.740 -0.078 0.000 0.274 308 N C 0.586 176.139 175.510 0.071 0.000 1.239 308 N CA -0.065 53.027 53.050 0.071 0.000 0.982 308 N CB 0.626 39.151 38.487 0.063 0.000 1.199 308 N HN 0.590 nan 8.380 nan 0.000 0.576 309 A N -0.249 122.606 122.820 0.058 0.000 1.873 309 A HA -0.267 4.006 4.320 -0.078 0.000 0.218 309 A C 1.742 179.367 177.584 0.069 0.000 1.193 309 A CA 2.360 54.432 52.037 0.059 0.000 0.629 309 A CB -1.340 17.688 19.000 0.046 0.000 0.826 309 A HN 0.860 nan 8.150 nan 0.000 0.447 310 D N -0.761 119.679 120.400 0.068 0.000 2.144 310 D HA -0.120 4.473 4.640 -0.078 0.000 0.199 310 D C 1.936 178.289 176.300 0.088 0.000 0.984 310 D CA 1.573 55.617 54.000 0.073 0.000 0.834 310 D CB -0.215 40.626 40.800 0.068 0.000 0.955 310 D HN 0.651 nan 8.370 nan 0.000 0.465 311 E N -0.064 120.196 120.200 0.099 0.000 2.072 311 E HA -0.141 4.162 4.350 -0.078 0.000 0.191 311 E C 2.106 178.782 176.600 0.127 0.000 0.985 311 E CA 0.704 57.173 56.400 0.115 0.000 0.801 311 E CB 0.032 29.811 29.700 0.132 0.000 0.750 311 E HN 0.178 nan 8.360 nan 0.000 0.452 312 K N 1.193 121.666 120.400 0.121 0.000 2.063 312 K HA -0.199 4.074 4.320 -0.078 0.000 0.208 312 K C 2.191 178.901 176.600 0.183 0.000 1.048 312 K CA 1.187 57.566 56.287 0.155 0.000 0.928 312 K CB 0.016 32.594 32.500 0.130 0.000 0.713 312 K HN -0.080 nan 8.250 nan 0.000 0.442 313 K N 0.932 121.410 120.400 0.131 0.000 2.032 313 K HA -0.215 4.058 4.320 -0.078 0.000 0.209 313 K C 1.730 178.393 176.600 0.105 0.000 1.048 313 K CA 1.471 57.824 56.287 0.111 0.000 0.927 313 K CB 0.068 32.616 32.500 0.080 0.000 0.712 313 K HN -0.052 nan 8.250 nan 0.000 0.441 314 K N 0.321 120.781 120.400 0.101 0.000 2.057 314 K HA -0.145 4.128 4.320 -0.078 0.000 0.207 314 K C 2.049 178.687 176.600 0.064 0.000 1.049 314 K CA 1.100 57.429 56.287 0.070 0.000 0.931 314 K CB -0.664 31.877 32.500 0.068 0.000 0.714 314 K HN 0.189 nan 8.250 nan 0.000 0.440 315 F N 2.824 122.746 119.950 -0.047 0.000 2.095 315 F HA -0.230 4.251 4.527 -0.078 0.000 0.298 315 F C 1.820 177.555 175.800 -0.107 0.000 1.104 315 F CA 1.697 59.625 58.000 -0.120 0.000 1.232 315 F CB -0.141 38.763 39.000 -0.161 0.000 0.987 315 F HN 0.068 nan 8.300 nan 0.000 0.475 316 D N 0.243 120.740 120.400 0.163 0.000 2.123 316 D HA -0.195 4.398 4.640 -0.078 0.000 0.196 316 D C 2.150 178.448 176.300 -0.004 0.000 0.992 316 D CA 1.659 55.745 54.000 0.143 0.000 0.833 316 D CB -0.398 40.542 40.800 0.234 0.000 0.954 316 D HN 0.503 nan 8.370 nan 0.000 0.455 317 E N 0.417 120.608 120.200 -0.015 0.000 2.106 317 E HA -0.095 4.208 4.350 -0.078 0.000 0.192 317 E C 2.090 178.626 176.600 -0.107 0.000 0.984 317 E CA 0.873 57.249 56.400 -0.040 0.000 0.806 317 E CB 0.004 29.692 29.700 -0.020 0.000 0.750 317 E HN 0.191 nan 8.360 nan 0.000 0.458 318 A N 0.913 123.621 122.820 -0.187 0.000 1.898 318 A HA -0.106 4.167 4.320 -0.078 0.000 0.216 318 A C 2.463 179.876 177.584 -0.285 0.000 1.181 318 A CA 0.898 52.790 52.037 -0.241 0.000 0.620 318 A CB -0.507 18.308 19.000 -0.309 0.000 0.819 318 A HN 0.107 nan 8.150 nan 0.000 0.442 319 V N -0.063 119.607 119.914 -0.408 0.000 2.594 319 V HA -0.224 3.850 4.120 -0.078 0.000 0.253 319 V C 2.938 178.934 176.094 -0.163 0.000 1.069 319 V CA 1.740 63.818 62.300 -0.369 0.000 1.082 319 V CB -1.085 30.371 31.823 -0.612 0.000 0.680 319 V HN 0.602 nan 8.190 nan 0.000 0.469 320 A N -0.181 122.578 122.820 -0.102 0.000 1.968 320 A HA -0.177 4.096 4.320 -0.078 0.000 0.217 320 A C 2.189 179.745 177.584 -0.048 0.000 1.169 320 A CA 1.631 53.647 52.037 -0.034 0.000 0.638 320 A CB -0.386 18.611 19.000 -0.006 0.000 0.812 320 A HN 0.488 nan 8.150 nan 0.000 0.446 321 E N -0.190 119.965 120.200 -0.075 0.000 2.150 321 E HA -0.097 4.206 4.350 -0.078 0.000 0.193 321 E C 1.953 178.512 176.600 -0.069 0.000 0.985 321 E CA 1.846 58.203 56.400 -0.072 0.000 0.814 321 E CB -0.524 29.123 29.700 -0.088 0.000 0.752 321 E HN 0.475 nan 8.360 nan 0.000 0.466 322 T N -0.959 113.547 114.554 -0.080 0.000 2.851 322 T HA -0.074 4.229 4.350 -0.078 0.000 0.262 322 T C 1.903 176.584 174.700 -0.032 0.000 1.043 322 T CA 1.247 63.311 62.100 -0.060 0.000 1.140 322 T CB -0.385 68.440 68.868 -0.072 0.000 0.872 322 T HN 0.119 nan 8.240 nan 0.000 0.446 323 S N 0.597 116.281 115.700 -0.027 0.000 2.382 323 S HA -0.106 4.317 4.470 -0.078 0.000 0.228 323 S C 2.172 176.770 174.600 -0.002 0.000 1.027 323 S CA 1.244 59.445 58.200 0.002 0.000 0.991 323 S CB -0.183 63.029 63.200 0.020 0.000 0.823 323 S HN 0.433 nan 8.310 nan 0.000 0.469 324 R N 0.128 120.620 120.500 -0.014 0.000 2.066 324 R HA 0.073 4.366 4.340 -0.078 0.000 0.232 324 R C 2.376 178.665 176.300 -0.018 0.000 1.131 324 R CA 1.565 57.656 56.100 -0.015 0.000 0.955 324 R CB -0.328 29.958 30.300 -0.022 0.000 0.851 324 R HN 0.417 nan 8.270 nan 0.000 0.432 325 M N 0.619 120.204 119.600 -0.026 0.000 2.374 325 M HA -0.135 4.298 4.480 -0.078 0.000 0.264 325 M C 2.242 178.532 176.300 -0.017 0.000 1.067 325 M CA 1.311 56.594 55.300 -0.027 0.000 1.103 325 M CB -0.046 32.532 32.600 -0.038 0.000 1.402 325 M HN 0.161 nan 8.290 nan 0.000 0.444 326 K N 0.677 121.072 120.400 -0.009 0.000 2.057 326 K HA -0.112 4.161 4.320 -0.078 0.000 0.206 326 K C 1.865 178.466 176.600 0.002 0.000 1.050 326 K CA 1.420 57.707 56.287 0.000 0.000 0.935 326 K CB -0.046 32.462 32.500 0.012 0.000 0.715 326 K HN 0.274 nan 8.250 nan 0.000 0.439 327 A N 1.258 124.079 122.820 0.001 0.000 2.070 327 A HA -0.068 4.205 4.320 -0.078 0.000 0.220 327 A C 1.701 179.283 177.584 -0.003 0.000 1.159 327 A CA 0.855 52.893 52.037 0.001 0.000 0.656 327 A CB -0.486 18.514 19.000 0.000 0.000 0.800 327 A HN 0.336 nan 8.150 nan 0.000 0.453 328 L N -0.580 120.639 121.223 -0.007 0.000 2.821 328 L HA 0.226 4.519 4.340 -0.078 0.000 0.254 328 L C 0.597 177.464 176.870 -0.005 0.000 1.151 328 L CA 0.362 55.196 54.840 -0.010 0.000 0.937 328 L CB -1.163 40.886 42.059 -0.016 0.000 1.141 328 L HN 0.641 nan 8.230 nan 0.000 0.425 329 I N 0.000 120.570 120.570 -0.000 0.000 2.984 329 I HA 0.000 4.123 4.170 -0.078 0.000 0.288 329 I CA 0.000 61.304 61.300 0.006 0.000 1.566 329 I CB 0.000 38.004 38.000 0.007 0.000 1.214 329 I HN 0.000 nan 8.210 nan 0.000 0.494