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 3ngb_1_D DATA FIRST_RESID 44 DATA SEQUENCE VWKDADTTLF cASDAKAHET EVHNVWATHA cVPTDPNPQE IHLENVTENF DATA SEQUENCE NMWKNNMVEQ MQEDVISLWD QSLQPcVKLT GXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXGSVIKQ AcPKISFDPI PIHYcTPAGY VILKcNDKNF NGTGPcKNVS DATA SEQUENCE SVQcTHGIKP VVSTQLLLNG SLAEEEIIIR SENLTNNAKT IIVHLNKSVE DATA SEQUENCE INcTRPSNXX XXXXXXXXXX XXXXXXXGSG GDIRKAYcEI NGTKWNKVLK DATA SEQUENCE QVTEKLKEHF NNXKTIIFQP PSGGDLEITM HHFNcRGEFF YcNTTQLFNN DATA SEQUENCE TcIGXXXXXX NETMKGcNGT ITLPcKIKQI INMWQGTGQA MYAPPIDGKI DATA SEQUENCE NcVSNITGIL LTRDGGANNT SNETFRPGGG NIKDNWRSEL YKYKVVQIE 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 44 V HA 0.000 nan 4.120 nan 0.000 0.244 44 V C 0.000 176.072 176.094 -0.036 0.000 1.182 44 V CA 0.000 62.142 62.300 -0.263 0.000 1.235 44 V CB 0.000 31.726 31.823 -0.161 0.000 1.184 45 W N 4.917 126.195 121.300 -0.037 0.000 3.005 45 W HA 0.855 5.515 4.660 -0.000 0.000 0.343 45 W C -1.556 174.942 176.519 -0.036 0.000 1.243 45 W CA -0.716 56.604 57.345 -0.041 0.000 1.186 45 W CB 0.904 30.342 29.460 -0.038 0.000 1.453 45 W HN 0.797 nan 8.180 nan 0.000 0.575 46 K N 0.411 121.003 120.400 0.320 0.000 2.477 46 K HA 0.497 4.816 4.320 -0.000 0.000 0.255 46 K C -1.130 175.590 176.600 0.201 0.000 0.952 46 K CA -0.881 55.532 56.287 0.210 0.000 0.826 46 K CB 2.167 34.724 32.500 0.095 0.000 1.331 46 K HN 0.292 nan 8.250 nan 0.000 0.437 47 D N 0.837 121.326 120.400 0.149 0.000 2.458 47 D HA 0.370 5.010 4.640 -0.000 0.000 0.243 47 D C -0.576 175.793 176.300 0.115 0.000 1.146 47 D CA 0.536 54.601 54.000 0.108 0.000 0.877 47 D CB 1.174 42.015 40.800 0.069 0.000 1.176 47 D HN 0.759 nan 8.370 nan 0.000 0.461 48 A N 2.142 125.042 122.820 0.134 0.000 2.612 48 A HA 0.517 4.837 4.320 -0.000 0.000 0.293 48 A C -1.659 175.998 177.584 0.121 0.000 1.075 48 A CA -0.938 51.197 52.037 0.164 0.000 0.680 48 A CB 1.521 20.688 19.000 0.279 0.000 1.279 48 A HN 0.340 nan 8.150 nan 0.000 0.411 49 D N 1.042 121.486 120.400 0.073 0.000 2.391 49 D HA 0.688 5.328 4.640 -0.000 0.000 0.245 49 D C -0.546 175.696 176.300 -0.097 0.000 1.069 49 D CA 0.193 54.185 54.000 -0.013 0.000 0.831 49 D CB 1.945 42.748 40.800 0.005 0.000 1.204 49 D HN 0.509 nan 8.370 nan 0.000 0.503 50 T N -0.081 114.325 114.554 -0.247 0.000 2.864 50 T HA 0.332 4.682 4.350 -0.000 0.000 0.299 50 T C -0.726 173.843 174.700 -0.219 0.000 1.166 50 T CA -0.489 61.404 62.100 -0.345 0.000 1.007 50 T CB 1.211 69.515 68.868 -0.941 0.000 1.219 50 T HN 0.125 nan 8.240 nan 0.000 0.506 51 T N 4.059 118.533 114.554 -0.134 0.000 2.761 51 T HA 0.313 4.663 4.350 -0.000 0.000 0.287 51 T C 0.435 175.126 174.700 -0.015 0.000 0.931 51 T CA 0.084 62.159 62.100 -0.043 0.000 1.164 51 T CB -0.586 68.284 68.868 0.004 0.000 0.876 51 T HN 0.324 nan 8.240 nan 0.000 0.534 52 L N 3.469 124.697 121.223 0.007 0.000 2.479 52 L HA 0.681 5.021 4.340 -0.000 0.000 0.249 52 L C 0.159 177.120 176.870 0.151 0.000 1.178 52 L CA -0.983 53.875 54.840 0.031 0.000 0.811 52 L CB 0.363 42.424 42.059 0.004 0.000 1.187 52 L HN 0.632 nan 8.230 nan 0.000 0.480 53 F N -0.935 119.032 119.950 0.029 0.000 2.603 53 F HA 0.710 5.237 4.527 -0.000 0.000 0.317 53 F C -0.283 175.466 175.800 -0.085 0.000 1.066 53 F CA -1.542 56.445 58.000 -0.022 0.000 0.941 53 F CB 0.729 39.700 39.000 -0.049 0.000 1.291 53 F HN 0.529 nan 8.300 nan 0.000 0.472 54 c N 1.406 119.981 118.600 -0.042 0.000 2.399 54 c HA 1.013 5.583 4.570 -0.000 0.000 0.348 54 c C -0.133 173.909 174.090 -0.080 0.000 1.183 54 c CA -0.283 55.868 56.329 -0.296 0.000 2.023 54 c CB 0.504 42.757 42.510 -0.428 0.000 2.361 54 c HN 1.367 nan 8.230 nan 0.000 0.521 55 A N 1.602 124.357 122.820 -0.109 0.000 2.488 55 A HA 0.927 5.247 4.320 -0.000 0.000 0.298 55 A C -0.346 177.277 177.584 0.066 0.000 1.044 55 A CA 0.225 52.260 52.037 -0.003 0.000 0.693 55 A CB 1.367 20.371 19.000 0.006 0.000 1.272 55 A HN 2.199 nan 8.150 nan 0.000 0.402 56 S N 0.207 115.935 115.700 0.047 0.000 2.705 56 S HA 0.665 5.135 4.470 -0.000 0.000 0.280 56 S C -1.211 173.415 174.600 0.044 0.000 1.174 56 S CA -0.588 57.667 58.200 0.091 0.000 0.823 56 S CB 1.615 64.841 63.200 0.044 0.000 1.162 56 S HN 0.402 nan 8.310 nan 0.000 0.487 57 D N 1.253 121.681 120.400 0.047 0.000 2.722 57 D HA 0.434 5.074 4.640 -0.000 0.000 0.239 57 D C 0.581 176.878 176.300 -0.005 0.000 1.249 57 D CA -0.031 53.980 54.000 0.018 0.000 0.830 57 D CB 0.363 41.180 40.800 0.029 0.000 1.025 57 D HN 0.783 nan 8.370 nan 0.000 0.486 58 A N 0.890 123.703 122.820 -0.012 0.000 2.531 58 A HA 0.041 4.361 4.320 -0.000 0.000 0.236 58 A C 0.506 178.047 177.584 -0.072 0.000 1.062 58 A CA 0.322 52.339 52.037 -0.034 0.000 0.760 58 A CB 0.349 19.334 19.000 -0.025 0.000 0.995 58 A HN 0.042 nan 8.150 nan 0.000 0.501 59 K N 2.164 122.480 120.400 -0.140 0.000 2.240 59 K HA 0.448 4.768 4.320 -0.000 0.000 0.271 59 K C 1.046 177.446 176.600 -0.333 0.000 1.018 59 K CA 0.192 56.307 56.287 -0.287 0.000 0.874 59 K CB 1.553 33.751 32.500 -0.504 0.000 1.098 59 K HN 0.732 nan 8.250 nan 0.000 0.458 60 A N 2.764 125.466 122.820 -0.197 0.000 1.972 60 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 60 A C 1.785 179.325 177.584 -0.073 0.000 1.169 60 A CA 1.777 53.761 52.037 -0.088 0.000 0.635 60 A CB -0.813 18.184 19.000 -0.005 0.000 0.810 60 A HN 0.973 nan 8.150 nan 0.000 0.446 61 H N -1.068 118.009 119.070 0.012 0.000 2.436 61 H HA 0.223 4.779 4.556 -0.000 0.000 0.294 61 H C 0.979 176.317 175.328 0.017 0.000 1.048 61 H CA 0.646 56.701 56.048 0.013 0.000 1.353 61 H CB -0.496 29.272 29.762 0.009 0.000 1.414 61 H HN 0.383 nan 8.280 nan 0.000 0.536 62 E N 1.110 121.093 120.200 -0.362 0.000 2.529 62 E HA -0.070 4.280 4.350 -0.000 0.000 0.259 62 E C 1.009 177.592 176.600 -0.029 0.000 0.966 62 E CA 0.555 56.876 56.400 -0.130 0.000 0.937 62 E CB 0.714 30.292 29.700 -0.203 0.000 0.923 62 E HN 0.379 nan 8.360 nan 0.000 0.468 63 T N 3.344 117.912 114.554 0.023 0.000 3.081 63 T HA -0.013 4.337 4.350 -0.000 0.000 0.250 63 T C 0.186 174.902 174.700 0.028 0.000 1.100 63 T CA -0.154 61.964 62.100 0.030 0.000 1.038 63 T CB -0.059 68.834 68.868 0.041 0.000 0.962 63 T HN 0.430 nan 8.240 nan 0.000 0.516 64 E N 1.390 121.602 120.200 0.020 0.000 2.442 64 E HA -0.006 4.344 4.350 -0.000 0.000 0.262 64 E C 1.323 177.933 176.600 0.017 0.000 1.004 64 E CA -0.032 56.380 56.400 0.020 0.000 0.928 64 E CB 1.101 30.806 29.700 0.010 0.000 0.937 64 E HN 0.045 nan 8.360 nan 0.000 0.446 65 V N 5.197 125.109 119.914 -0.004 0.000 2.252 65 V HA -0.328 3.792 4.120 -0.000 0.000 0.249 65 V C 1.826 177.868 176.094 -0.087 0.000 1.056 65 V CA 2.542 64.803 62.300 -0.064 0.000 1.022 65 V CB -0.753 30.980 31.823 -0.149 0.000 0.641 65 V HN 0.717 nan 8.190 nan 0.000 0.445 66 H N -0.145 118.851 119.070 -0.124 0.000 2.387 66 H HA -0.102 4.453 4.556 -0.000 0.000 0.299 66 H C 2.205 177.568 175.328 0.058 0.000 1.090 66 H CA 1.806 57.815 56.048 -0.065 0.000 1.332 66 H CB -0.263 29.389 29.762 -0.184 0.000 1.386 66 H HN 0.423 nan 8.280 nan 0.000 0.516 67 N N -0.306 118.466 118.700 0.119 0.000 2.244 67 N HA -0.108 4.632 4.740 -0.000 0.000 0.183 67 N C 1.735 177.286 175.510 0.068 0.000 1.016 67 N CA 0.778 53.865 53.050 0.062 0.000 0.866 67 N CB -0.141 38.339 38.487 -0.012 0.000 0.980 67 N HN 0.134 nan 8.380 nan 0.000 0.430 68 V N -0.694 119.280 119.914 0.100 0.000 2.379 68 V HA -0.159 3.961 4.120 -0.000 0.000 0.245 68 V C 1.868 178.107 176.094 0.241 0.000 1.044 68 V CA 1.201 63.580 62.300 0.131 0.000 1.036 68 V CB -0.558 31.337 31.823 0.119 0.000 0.664 68 V HN 0.455 nan 8.190 nan 0.000 0.453 69 W N 1.240 122.574 121.300 0.056 0.000 2.378 69 W HA -0.139 4.521 4.660 -0.000 0.000 0.313 69 W C 2.430 178.779 176.519 -0.283 0.000 1.197 69 W CA 1.960 59.297 57.345 -0.014 0.000 1.304 69 W CB -0.321 29.130 29.460 -0.016 0.000 1.148 69 W HN 0.155 nan 8.180 nan 0.000 0.494 70 A N -0.347 122.520 122.820 0.078 0.000 2.019 70 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 70 A C 1.841 179.251 177.584 -0.289 0.000 1.164 70 A CA 2.203 54.143 52.037 -0.162 0.000 0.644 70 A CB -1.240 17.829 19.000 0.115 0.000 0.805 70 A HN 0.343 nan 8.150 nan 0.000 0.449 71 T N -0.399 114.051 114.554 -0.173 0.000 2.777 71 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 71 T C 1.645 176.254 174.700 -0.152 0.000 1.040 71 T CA 1.810 63.839 62.100 -0.118 0.000 1.141 71 T CB -0.369 68.481 68.868 -0.031 0.000 0.868 71 T HN 1.021 nan 8.240 nan 0.000 0.444 72 H N -0.496 118.449 119.070 -0.209 0.000 2.539 72 H HA 0.671 5.226 4.556 -0.000 0.000 0.269 72 H C 1.410 176.551 175.328 -0.313 0.000 0.980 72 H CA 0.560 56.480 56.048 -0.212 0.000 1.152 72 H CB 0.035 29.699 29.762 -0.163 0.000 1.407 72 H HN 0.276 nan 8.280 nan 0.000 0.564 73 A N -0.395 121.879 122.820 -0.910 0.000 2.226 73 A HA 0.366 4.686 4.320 -0.000 0.000 0.207 73 A C 0.473 177.718 177.584 -0.566 0.000 1.293 73 A CA 0.157 51.656 52.037 -0.898 0.000 0.968 73 A CB 0.021 18.003 19.000 -1.696 0.000 1.044 73 A HN 0.390 nan 8.150 nan 0.000 0.493 74 c N -0.786 117.537 118.600 -0.461 0.000 2.913 74 c HA 0.762 5.332 4.570 -0.000 0.000 0.322 74 c C 0.026 174.031 174.090 -0.141 0.000 1.292 74 c CA -0.571 55.609 56.329 -0.248 0.000 1.649 74 c CB 1.457 43.831 42.510 -0.226 0.000 2.139 74 c HN 0.531 nan 8.230 nan 0.000 0.475 75 V N -1.380 118.502 119.914 -0.055 0.000 2.881 75 V HA 0.665 4.785 4.120 -0.000 0.000 0.316 75 V C -2.937 173.144 176.094 -0.022 0.000 1.070 75 V CA -2.509 59.766 62.300 -0.041 0.000 0.976 75 V CB 0.791 32.593 31.823 -0.034 0.000 1.038 75 V HN 0.737 nan 8.190 nan 0.000 0.446 76 P HA 0.145 nan 4.420 nan 0.000 0.266 76 P C 0.083 177.363 177.300 -0.033 0.000 1.195 76 P CA 0.379 63.463 63.100 -0.027 0.000 0.768 76 P CB 0.031 31.715 31.700 -0.027 0.000 0.838 77 T N 2.188 116.707 114.554 -0.059 0.000 2.934 77 T HA -0.037 4.313 4.350 -0.000 0.000 0.306 77 T C 0.331 174.972 174.700 -0.098 0.000 1.042 77 T CA 0.223 62.242 62.100 -0.135 0.000 1.145 77 T CB -0.243 68.499 68.868 -0.210 0.000 0.982 77 T HN 0.411 nan 8.240 nan 0.000 0.544 78 D N 3.685 124.024 120.400 -0.100 0.000 2.451 78 D HA 0.071 4.711 4.640 -0.000 0.000 0.254 78 D C -1.257 175.007 176.300 -0.060 0.000 1.204 78 D CA -1.904 52.062 54.000 -0.056 0.000 0.896 78 D CB 0.986 41.764 40.800 -0.037 0.000 1.136 78 D HN 0.163 nan 8.370 nan 0.000 0.499 79 P HA -0.103 nan 4.420 nan 0.000 0.217 79 P C -0.402 176.884 177.300 -0.024 0.000 1.148 79 P CA 1.018 64.100 63.100 -0.029 0.000 0.828 79 P CB 0.039 31.728 31.700 -0.019 0.000 0.783 80 N N -2.086 116.602 118.700 -0.020 0.000 2.623 80 N HA 0.238 4.978 4.740 -0.000 0.000 0.256 80 N C -3.142 172.362 175.510 -0.011 0.000 1.045 80 N CA -2.415 50.627 53.050 -0.012 0.000 0.863 80 N CB 0.300 38.783 38.487 -0.005 0.000 1.182 80 N HN -0.124 nan 8.380 nan 0.000 0.523 81 P HA 0.048 nan 4.420 nan 0.000 0.261 81 P C -0.565 176.740 177.300 0.007 0.000 1.203 81 P CA 0.210 63.306 63.100 -0.006 0.000 0.767 81 P CB 0.455 32.155 31.700 -0.001 0.000 0.785 82 Q N 3.335 123.142 119.800 0.011 0.000 2.465 82 Q HA 0.135 4.475 4.340 -0.000 0.000 0.237 82 Q C 0.027 176.040 176.000 0.021 0.000 1.051 82 Q CA -0.416 55.397 55.803 0.016 0.000 0.874 82 Q CB 0.294 29.041 28.738 0.016 0.000 1.207 82 Q HN 0.370 nan 8.270 nan 0.000 0.508 83 E N 3.524 123.739 120.200 0.025 0.000 2.250 83 E HA 0.403 4.753 4.350 -0.000 0.000 0.265 83 E C -0.732 175.889 176.600 0.035 0.000 1.033 83 E CA -0.727 55.691 56.400 0.030 0.000 0.888 83 E CB 1.336 31.058 29.700 0.036 0.000 1.151 83 E HN 0.541 nan 8.360 nan 0.000 0.412 84 I N 2.211 122.802 120.570 0.035 0.000 2.560 84 I HA 0.048 4.218 4.170 -0.000 0.000 0.278 84 I C -0.090 176.063 176.117 0.060 0.000 1.089 84 I CA -0.663 60.666 61.300 0.048 0.000 1.086 84 I CB 1.163 39.180 38.000 0.028 0.000 1.202 84 I HN 0.534 nan 8.210 nan 0.000 0.471 85 H N 7.339 126.412 119.070 0.004 0.000 3.091 85 H HA 0.199 4.755 4.556 -0.000 0.000 0.289 85 H C -0.987 174.355 175.328 0.024 0.000 0.995 85 H CA 0.245 56.297 56.048 0.006 0.000 1.461 85 H CB 0.748 30.513 29.762 0.004 0.000 1.510 85 H HN 0.491 nan 8.280 nan 0.000 0.546 86 L N 5.870 126.888 121.223 -0.343 0.000 2.290 86 L HA 0.174 4.514 4.340 -0.000 0.000 0.284 86 L C 0.632 177.341 176.870 -0.267 0.000 1.078 86 L CA -0.252 54.479 54.840 -0.181 0.000 0.815 86 L CB 0.953 42.990 42.059 -0.037 0.000 1.162 86 L HN 0.589 nan 8.230 nan 0.000 0.435 87 E N 3.035 123.200 120.200 -0.059 0.000 2.249 87 E HA 0.168 4.518 4.350 -0.000 0.000 0.280 87 E C -0.435 176.170 176.600 0.008 0.000 1.016 87 E CA -0.632 55.772 56.400 0.006 0.000 0.830 87 E CB 0.598 30.343 29.700 0.076 0.000 1.081 87 E HN 0.496 nan 8.360 nan 0.000 0.395 88 N N 0.180 118.889 118.700 0.014 0.000 2.696 88 N HA -0.178 4.562 4.740 -0.000 0.000 0.256 88 N C -1.391 174.123 175.510 0.006 0.000 1.031 88 N CA 0.497 53.554 53.050 0.012 0.000 0.730 88 N CB -1.056 37.438 38.487 0.011 0.000 0.894 88 N HN 0.221 nan 8.380 nan 0.000 0.544 89 V N -0.564 119.356 119.914 0.010 0.000 2.686 89 V HA 0.778 4.898 4.120 -0.000 0.000 0.306 89 V C -0.627 175.492 176.094 0.042 0.000 1.065 89 V CA -0.210 62.112 62.300 0.036 0.000 0.894 89 V CB 2.451 34.336 31.823 0.105 0.000 1.004 89 V HN 0.329 nan 8.190 nan 0.000 0.424 90 T N 5.718 120.296 114.554 0.041 0.000 2.906 90 T HA 0.575 4.925 4.350 -0.000 0.000 0.302 90 T C -0.990 173.734 174.700 0.041 0.000 1.002 90 T CA -0.427 61.699 62.100 0.044 0.000 0.988 90 T CB 0.951 69.839 68.868 0.033 0.000 0.972 90 T HN 0.789 nan 8.240 nan 0.000 0.447 91 E N 3.517 123.736 120.200 0.032 0.000 2.263 91 E HA 0.425 4.775 4.350 -0.000 0.000 0.264 91 E C -0.434 176.087 176.600 -0.132 0.000 0.923 91 E CA -0.881 55.477 56.400 -0.069 0.000 0.802 91 E CB 1.548 31.142 29.700 -0.176 0.000 1.228 91 E HN 0.633 nan 8.360 nan 0.000 0.417 92 N N 1.469 120.071 118.700 -0.164 0.000 2.438 92 N HA 0.319 5.059 4.740 -0.000 0.000 0.282 92 N C -0.858 174.522 175.510 -0.216 0.000 1.037 92 N CA -0.053 52.961 53.050 -0.060 0.000 0.942 92 N CB 0.725 39.225 38.487 0.022 0.000 1.136 92 N HN 0.177 nan 8.380 nan 0.000 0.481 93 F N 0.842 120.894 119.950 0.170 0.000 2.480 93 F HA 0.313 4.840 4.527 -0.000 0.000 0.329 93 F C 0.775 176.716 175.800 0.235 0.000 1.091 93 F CA -0.901 57.221 58.000 0.203 0.000 0.972 93 F CB 1.333 40.491 39.000 0.263 0.000 1.150 93 F HN 0.283 nan 8.300 nan 0.000 0.467 94 N N 3.699 122.601 118.700 0.337 0.000 2.716 94 N HA 0.112 4.852 4.740 -0.000 0.000 0.253 94 N C 0.648 176.253 175.510 0.159 0.000 1.170 94 N CA -0.193 53.003 53.050 0.243 0.000 0.807 94 N CB 0.759 39.364 38.487 0.196 0.000 1.183 94 N HN 0.870 nan 8.380 nan 0.000 0.524 95 M N 1.419 121.039 119.600 0.034 0.000 2.192 95 M HA -0.132 4.348 4.480 -0.000 0.000 0.259 95 M C 0.156 176.265 176.300 -0.319 0.000 1.071 95 M CA 1.956 57.113 55.300 -0.238 0.000 1.082 95 M CB 0.049 32.299 32.600 -0.582 0.000 1.373 95 M HN 0.479 nan 8.290 nan 0.000 0.408 96 W N 0.433 121.791 121.300 0.098 0.000 3.290 96 W HA 0.153 4.813 4.660 -0.000 0.000 0.287 96 W C 0.336 176.898 176.519 0.071 0.000 1.288 96 W CA -0.397 56.991 57.345 0.071 0.000 1.725 96 W CB 0.437 29.927 29.460 0.049 0.000 1.103 96 W HN -0.070 nan 8.180 nan 0.000 0.670 97 K N 1.164 121.700 120.400 0.226 0.000 3.206 97 K HA 0.189 4.509 4.320 -0.000 0.000 0.180 97 K C -1.018 175.653 176.600 0.117 0.000 1.088 97 K CA -0.192 56.193 56.287 0.164 0.000 0.872 97 K CB 0.209 32.802 32.500 0.155 0.000 0.976 97 K HN -0.133 nan 8.250 nan 0.000 0.564 98 N N 1.150 119.909 118.700 0.097 0.000 2.354 98 N HA 0.138 4.878 4.740 -0.000 0.000 0.287 98 N C 0.422 175.959 175.510 0.044 0.000 1.016 98 N CA -0.266 52.825 53.050 0.069 0.000 0.871 98 N CB 1.161 39.687 38.487 0.065 0.000 1.299 98 N HN 0.138 nan 8.380 nan 0.000 0.482 99 N N 3.544 122.259 118.700 0.026 0.000 2.459 99 N HA -0.041 4.699 4.740 -0.000 0.000 0.181 99 N C 1.017 176.501 175.510 -0.044 0.000 1.046 99 N CA 0.645 53.698 53.050 0.004 0.000 0.904 99 N CB 0.192 38.680 38.487 0.001 0.000 0.964 99 N HN 0.622 nan 8.380 nan 0.000 0.444 100 M N 0.009 119.566 119.600 -0.072 0.000 2.279 100 M HA -0.120 4.360 4.480 -0.000 0.000 0.264 100 M C 2.009 178.176 176.300 -0.222 0.000 1.062 100 M CA 0.980 56.170 55.300 -0.182 0.000 1.099 100 M CB 0.002 32.495 32.600 -0.178 0.000 1.394 100 M HN -0.026 nan 8.290 nan 0.000 0.426 101 V N 0.156 120.023 119.914 -0.078 0.000 2.379 101 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 101 V C 2.316 178.433 176.094 0.039 0.000 1.044 101 V CA 1.536 63.846 62.300 0.017 0.000 1.036 101 V CB -0.725 31.163 31.823 0.108 0.000 0.664 101 V HN 0.401 nan 8.190 nan 0.000 0.453 102 E N 0.341 120.557 120.200 0.028 0.000 2.077 102 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 102 E C 2.222 178.828 176.600 0.008 0.000 0.989 102 E CA 1.316 57.745 56.400 0.048 0.000 0.800 102 E CB -0.355 29.371 29.700 0.044 0.000 0.746 102 E HN 0.682 nan 8.360 nan 0.000 0.452 103 Q N -0.163 119.597 119.800 -0.066 0.000 2.167 103 Q HA 0.001 4.341 4.340 -0.000 0.000 0.202 103 Q C 2.167 178.098 176.000 -0.115 0.000 0.970 103 Q CA 0.830 56.590 55.803 -0.071 0.000 0.855 103 Q CB -0.095 28.583 28.738 -0.100 0.000 0.911 103 Q HN 0.255 nan 8.270 nan 0.000 0.438 104 M N 0.060 119.470 119.600 -0.316 0.000 2.200 104 M HA -0.168 4.312 4.480 -0.000 0.000 0.265 104 M C 2.084 178.214 176.300 -0.283 0.000 1.066 104 M CA 1.126 56.181 55.300 -0.408 0.000 1.127 104 M CB 0.185 32.346 32.600 -0.732 0.000 1.379 104 M HN 0.071 nan 8.290 nan 0.000 0.420 105 Q N 0.718 120.470 119.800 -0.080 0.000 2.002 105 Q HA -0.279 4.061 4.340 -0.000 0.000 0.204 105 Q C 1.785 177.876 176.000 0.152 0.000 0.988 105 Q CA 2.233 58.151 55.803 0.190 0.000 0.843 105 Q CB -0.526 28.394 28.738 0.303 0.000 0.908 105 Q HN 0.659 nan 8.270 nan 0.000 0.420 106 E N -0.078 120.187 120.200 0.108 0.000 2.160 106 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 106 E C 1.181 177.858 176.600 0.129 0.000 0.991 106 E CA 1.259 57.727 56.400 0.112 0.000 0.810 106 E CB 0.181 29.942 29.700 0.101 0.000 0.742 106 E HN 0.262 nan 8.360 nan 0.000 0.466 107 D N -0.413 120.062 120.400 0.125 0.000 2.085 107 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 107 D C 2.033 178.287 176.300 -0.076 0.000 0.981 107 D CA 1.065 55.163 54.000 0.164 0.000 0.834 107 D CB -0.293 40.673 40.800 0.278 0.000 0.992 107 D HN 0.050 nan 8.370 nan 0.000 0.457 108 V N 1.285 121.133 119.914 -0.111 0.000 2.332 108 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 108 V C 2.489 178.679 176.094 0.160 0.000 1.055 108 V CA 1.178 63.455 62.300 -0.039 0.000 1.038 108 V CB -0.401 31.431 31.823 0.015 0.000 0.651 108 V HN 0.220 nan 8.190 nan 0.000 0.450 109 I N -0.152 120.510 120.570 0.154 0.000 2.179 109 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 109 I C 2.713 178.862 176.117 0.054 0.000 1.088 109 I CA 1.913 63.211 61.300 -0.004 0.000 1.357 109 I CB -0.449 37.528 38.000 -0.037 0.000 1.051 109 I HN 0.332 nan 8.210 nan 0.000 0.409 110 S N 0.850 116.606 115.700 0.095 0.000 2.399 110 S HA -0.176 4.294 4.470 -0.000 0.000 0.231 110 S C 2.060 176.751 174.600 0.152 0.000 1.022 110 S CA 1.133 59.430 58.200 0.162 0.000 0.983 110 S CB -0.337 63.026 63.200 0.273 0.000 0.803 110 S HN 0.395 nan 8.310 nan 0.000 0.480 111 L N -0.453 120.733 121.223 -0.061 0.000 1.994 111 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 111 L C 2.113 179.032 176.870 0.082 0.000 1.071 111 L CA 1.853 56.528 54.840 -0.275 0.000 0.745 111 L CB -0.401 41.255 42.059 -0.672 0.000 0.892 111 L HN 0.444 nan 8.230 nan 0.000 0.431 112 W N 0.635 121.911 121.300 -0.039 0.000 2.363 112 W HA -0.175 4.485 4.660 -0.000 0.000 0.296 112 W C 2.386 178.936 176.519 0.051 0.000 1.212 112 W CA 1.053 58.440 57.345 0.070 0.000 1.260 112 W CB -0.664 28.880 29.460 0.140 0.000 1.131 112 W HN 0.250 nan 8.180 nan 0.000 0.530 113 D N -0.558 119.980 120.400 0.230 0.000 2.221 113 D HA -0.175 4.465 4.640 -0.000 0.000 0.204 113 D C 1.818 178.192 176.300 0.124 0.000 0.982 113 D CA 1.571 55.655 54.000 0.139 0.000 0.857 113 D CB -0.452 40.403 40.800 0.091 0.000 0.934 113 D HN 0.475 nan 8.370 nan 0.000 0.475 114 Q N -1.171 118.711 119.800 0.137 0.000 2.194 114 Q HA 0.305 4.645 4.340 -0.000 0.000 0.214 114 Q C 1.012 177.071 176.000 0.098 0.000 0.838 114 Q CA -0.021 55.853 55.803 0.119 0.000 0.972 114 Q CB 0.991 29.820 28.738 0.152 0.000 1.131 114 Q HN -0.105 nan 8.270 nan 0.000 0.498 115 S N 0.198 115.944 115.700 0.076 0.000 3.066 115 S HA 0.226 4.696 4.470 -0.000 0.000 0.235 115 S C 0.322 174.941 174.600 0.032 0.000 0.995 115 S CA -0.320 57.895 58.200 0.025 0.000 0.835 115 S CB 0.361 63.515 63.200 -0.077 0.000 0.814 115 S HN 0.218 nan 8.310 nan 0.000 0.594 116 L N 3.562 124.801 121.223 0.026 0.000 2.500 116 L HA 0.263 4.603 4.340 -0.000 0.000 0.272 116 L C -0.146 176.850 176.870 0.211 0.000 1.149 116 L CA 0.970 55.881 54.840 0.118 0.000 0.897 116 L CB -0.477 41.681 42.059 0.166 0.000 1.178 116 L HN 0.452 nan 8.230 nan 0.000 0.473 117 Q N 5.619 125.548 119.800 0.215 0.000 2.560 117 Q HA 0.324 4.664 4.340 -0.000 0.000 0.238 117 Q C -2.210 173.825 176.000 0.060 0.000 1.079 117 Q CA -1.808 54.068 55.803 0.122 0.000 0.866 117 Q CB 1.200 29.986 28.738 0.080 0.000 1.153 117 Q HN 0.409 nan 8.270 nan 0.000 0.530 118 P HA 0.016 nan 4.420 nan 0.000 0.271 118 P C 0.127 177.257 177.300 -0.282 0.000 1.216 118 P CA -0.233 62.524 63.100 -0.572 0.000 0.776 118 P CB 0.910 32.248 31.700 -0.604 0.000 0.881 119 c N 2.075 120.516 118.600 -0.264 0.000 2.429 119 c HA 0.040 4.610 4.570 -0.000 0.000 0.277 119 c C 1.347 175.363 174.090 -0.124 0.000 1.262 119 c CA 0.584 56.834 56.329 -0.131 0.000 1.733 119 c CB -0.424 42.033 42.510 -0.089 0.000 2.010 119 c HN 0.406 nan 8.230 nan 0.000 0.483 120 V N 0.337 120.153 119.914 -0.164 0.000 2.925 120 V HA 0.547 4.667 4.120 -0.000 0.000 0.311 120 V C -1.223 174.786 176.094 -0.142 0.000 1.104 120 V CA -0.603 61.624 62.300 -0.121 0.000 0.954 120 V CB 1.987 33.757 31.823 -0.089 0.000 1.022 120 V HN 0.344 nan 8.190 nan 0.000 0.427 121 K N 6.174 126.514 120.400 -0.099 0.000 2.604 121 K HA 0.538 4.858 4.320 -0.000 0.000 0.247 121 K C -1.786 174.779 176.600 -0.058 0.000 0.956 121 K CA -0.565 55.670 56.287 -0.086 0.000 0.896 121 K CB 1.251 33.707 32.500 -0.072 0.000 1.131 121 K HN 0.697 nan 8.250 nan 0.000 0.440 122 L N 3.589 124.780 121.223 -0.055 0.000 2.257 122 L HA 0.331 4.671 4.340 -0.000 0.000 0.290 122 L C -0.067 176.784 176.870 -0.032 0.000 1.044 122 L CA -0.484 54.332 54.840 -0.040 0.000 0.810 122 L CB 1.682 43.717 42.059 -0.039 0.000 1.193 122 L HN 0.600 nan 8.230 nan 0.000 0.425 123 T N 2.709 117.247 114.554 -0.026 0.000 3.008 123 T HA 0.621 4.971 4.350 -0.000 0.000 0.328 123 T C -0.018 174.672 174.700 -0.016 0.000 1.020 123 T CA 0.370 62.458 62.100 -0.021 0.000 1.043 123 T CB 0.616 69.472 68.868 -0.020 0.000 1.010 123 T HN 1.008 nan 8.240 nan 0.000 0.466 199 S N -0.024 115.667 115.700 -0.014 0.000 2.632 199 S HA 0.712 5.182 4.470 -0.000 0.000 0.271 199 S C -0.490 174.098 174.600 -0.020 0.000 1.260 199 S CA -0.249 57.941 58.200 -0.015 0.000 1.010 199 S CB 1.786 64.978 63.200 -0.014 0.000 0.965 199 S HN 1.101 nan 8.310 nan 0.000 0.534 200 V N 5.274 125.176 119.914 -0.021 0.000 2.624 200 V HA 0.529 4.649 4.120 -0.000 0.000 0.294 200 V C -1.761 174.317 176.094 -0.027 0.000 1.077 200 V CA -0.582 61.702 62.300 -0.027 0.000 0.905 200 V CB 1.164 32.972 31.823 -0.026 0.000 1.025 200 V HN 0.831 nan 8.190 nan 0.000 0.440 201 I N 7.289 127.839 120.570 -0.033 0.000 2.336 201 I HA 0.534 4.704 4.170 -0.000 0.000 0.292 201 I C 0.290 176.382 176.117 -0.041 0.000 0.991 201 I CA 0.131 61.411 61.300 -0.033 0.000 1.227 201 I CB 1.577 39.558 38.000 -0.031 0.000 1.366 201 I HN 0.502 nan 8.210 nan 0.000 0.466 202 K N 6.996 127.376 120.400 -0.034 0.000 2.259 202 K HA 0.731 5.051 4.320 -0.000 0.000 0.252 202 K C -0.773 175.810 176.600 -0.029 0.000 0.936 202 K CA -0.826 55.439 56.287 -0.036 0.000 0.810 202 K CB 2.358 34.840 32.500 -0.030 0.000 1.143 202 K HN 0.697 nan 8.250 nan 0.000 0.427 203 Q N -0.031 119.750 119.800 -0.031 0.000 2.782 203 Q HA 0.552 4.892 4.340 -0.000 0.000 0.308 203 Q C -1.430 174.560 176.000 -0.017 0.000 0.883 203 Q CA -1.192 54.599 55.803 -0.020 0.000 0.755 203 Q CB 0.832 29.560 28.738 -0.017 0.000 1.454 203 Q HN 0.549 nan 8.270 nan 0.000 0.452 204 A N 0.069 122.886 122.820 -0.005 0.000 2.483 204 A HA 0.351 4.670 4.320 -0.000 0.000 0.238 204 A C 0.041 177.629 177.584 0.007 0.000 1.070 204 A CA 0.159 52.198 52.037 0.003 0.000 0.770 204 A CB 0.200 19.206 19.000 0.010 0.000 1.008 204 A HN 0.726 nan 8.150 nan 0.000 0.497 205 c N 4.652 123.261 118.600 0.016 0.000 3.163 205 c HA 0.519 5.089 4.570 -0.000 0.000 0.228 205 c C -2.495 171.629 174.090 0.056 0.000 1.593 205 c CA -1.745 54.604 56.329 0.033 0.000 1.489 205 c CB -1.342 41.178 42.510 0.017 0.000 2.294 205 c HN 0.744 nan 8.230 nan 0.000 0.508 206 P HA 0.366 nan 4.420 nan 0.000 0.284 206 P C -0.492 176.848 177.300 0.065 0.000 1.253 206 P CA -0.062 63.069 63.100 0.052 0.000 0.800 206 P CB 0.694 32.419 31.700 0.041 0.000 0.961 207 K N 1.898 122.332 120.400 0.057 0.000 2.319 207 K HA 0.336 4.656 4.320 -0.000 0.000 0.265 207 K C 0.442 177.068 176.600 0.043 0.000 1.000 207 K CA 0.031 56.348 56.287 0.050 0.000 0.943 207 K CB -0.146 32.377 32.500 0.039 0.000 0.950 207 K HN 0.521 nan 8.250 nan 0.000 0.485 208 I N -2.883 117.708 120.570 0.036 0.000 3.002 208 I HA 0.490 4.660 4.170 -0.000 0.000 0.310 208 I C -0.431 175.724 176.117 0.064 0.000 1.087 208 I CA -0.897 60.432 61.300 0.049 0.000 1.017 208 I CB 2.327 40.361 38.000 0.055 0.000 1.226 208 I HN 0.297 nan 8.210 nan 0.000 0.443 209 S N 3.005 118.749 115.700 0.074 0.000 2.430 209 S HA 0.513 4.983 4.470 -0.000 0.000 0.289 209 S C -1.090 173.589 174.600 0.132 0.000 1.143 209 S CA -0.336 57.915 58.200 0.084 0.000 1.067 209 S CB -0.222 63.011 63.200 0.054 0.000 0.964 209 S HN 0.474 nan 8.310 nan 0.000 0.485 210 F N 4.923 124.857 119.950 -0.027 0.000 2.577 210 F HA 0.501 5.027 4.527 -0.000 0.000 0.344 210 F C -0.867 174.941 175.800 0.012 0.000 1.145 210 F CA -0.560 57.432 58.000 -0.013 0.000 0.996 210 F CB 1.229 40.157 39.000 -0.119 0.000 1.248 210 F HN 0.489 nan 8.300 nan 0.000 0.447 211 D N 7.933 128.205 120.400 -0.213 0.000 2.613 211 D HA 0.326 4.966 4.640 -0.000 0.000 0.230 211 D C -2.980 173.016 176.300 -0.507 0.000 1.365 211 D CA -1.887 51.969 54.000 -0.239 0.000 0.976 211 D CB 2.639 43.380 40.800 -0.099 0.000 1.415 211 D HN 0.066 nan 8.370 nan 0.000 0.589 212 P HA 0.236 nan 4.420 nan 0.000 0.267 212 P C -0.311 176.688 177.300 -0.501 0.000 1.205 212 P CA -0.093 62.377 63.100 -1.051 0.000 0.765 212 P CB 0.413 31.768 31.700 -0.575 0.000 0.828 213 I N 0.988 121.313 120.570 -0.409 0.000 2.648 213 I HA 0.688 4.858 4.170 -0.000 0.000 0.304 213 I C -2.739 173.290 176.117 -0.147 0.000 1.009 213 I CA -3.636 57.552 61.300 -0.187 0.000 1.114 213 I CB 2.171 40.112 38.000 -0.098 0.000 1.293 213 I HN 0.037 nan 8.210 nan 0.000 0.449 214 P HA 0.270 nan 4.420 nan 0.000 0.267 214 P C -0.950 176.228 177.300 -0.204 0.000 1.205 214 P CA 0.225 63.228 63.100 -0.163 0.000 0.765 214 P CB 0.532 32.142 31.700 -0.150 0.000 0.828 215 I N 3.798 124.209 120.570 -0.265 0.000 2.433 215 I HA 0.236 4.406 4.170 -0.000 0.000 0.292 215 I C 0.365 176.217 176.117 -0.442 0.000 1.001 215 I CA -0.504 60.632 61.300 -0.273 0.000 1.119 215 I CB 0.814 38.688 38.000 -0.210 0.000 1.289 215 I HN 0.330 nan 8.210 nan 0.000 0.438 216 H N 6.381 125.289 119.070 -0.271 0.000 2.517 216 H HA 0.291 4.847 4.556 -0.000 0.000 0.317 216 H C -1.210 173.853 175.328 -0.440 0.000 1.080 216 H CA -0.330 55.550 56.048 -0.282 0.000 1.301 216 H CB 0.833 30.480 29.762 -0.191 0.000 1.425 216 H HN 0.398 nan 8.280 nan 0.000 0.471 217 Y N 1.794 121.953 120.300 -0.235 0.000 2.335 217 Y HA 0.182 4.732 4.550 -0.000 0.000 0.339 217 Y C 0.393 176.060 175.900 -0.388 0.000 0.987 217 Y CA -0.167 57.750 58.100 -0.305 0.000 1.140 217 Y CB 0.929 39.211 38.460 -0.297 0.000 1.173 217 Y HN 0.551 nan 8.280 nan 0.000 0.486 218 c N 0.928 119.230 118.600 -0.498 0.000 2.710 218 c HA 0.808 5.378 4.570 -0.000 0.000 0.367 218 c C 0.046 173.779 174.090 -0.594 0.000 1.315 218 c CA -0.883 55.047 56.329 -0.666 0.000 1.764 218 c CB 1.608 43.443 42.510 -1.125 0.000 2.182 218 c HN 0.832 nan 8.230 nan 0.000 0.491 219 T N -0.487 113.880 114.554 -0.311 0.000 2.863 219 T HA 0.632 4.982 4.350 -0.000 0.000 0.285 219 T C -2.945 171.899 174.700 0.241 0.000 1.009 219 T CA -1.325 60.756 62.100 -0.033 0.000 0.989 219 T CB 1.261 70.150 68.868 0.034 0.000 1.004 219 T HN 0.418 nan 8.240 nan 0.000 0.455 220 P HA 0.444 nan 4.420 nan 0.000 0.277 220 P C -0.400 177.063 177.300 0.271 0.000 1.276 220 P CA -0.677 62.612 63.100 0.314 0.000 0.788 220 P CB 0.096 31.931 31.700 0.226 0.000 1.114 221 A N 0.088 123.026 122.820 0.197 0.000 2.498 221 A HA 0.440 4.760 4.320 -0.000 0.000 0.239 221 A C 1.378 179.061 177.584 0.165 0.000 1.068 221 A CA 0.809 52.933 52.037 0.145 0.000 0.766 221 A CB -1.501 17.550 19.000 0.085 0.000 1.003 221 A HN 0.851 nan 8.150 nan 0.000 0.497 222 G N 0.272 109.111 108.800 0.065 0.000 2.234 222 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.235 222 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.235 222 G C 0.022 174.742 174.900 -0.299 0.000 0.997 222 G CA 0.588 45.623 45.100 -0.108 0.000 0.623 222 G HN 0.894 nan 8.290 nan 0.000 0.514 223 Y N -1.397 118.921 120.300 0.030 0.000 2.659 223 Y HA 0.833 5.383 4.550 -0.000 0.000 0.333 223 Y C 0.260 176.149 175.900 -0.018 0.000 1.064 223 Y CA -0.708 57.397 58.100 0.009 0.000 1.141 223 Y CB 2.362 40.832 38.460 0.016 0.000 1.316 223 Y HN 0.445 nan 8.280 nan 0.000 0.509 224 V N 1.327 121.309 119.914 0.114 0.000 3.225 224 V HA 0.453 4.573 4.120 -0.000 0.000 0.293 224 V C -1.738 174.331 176.094 -0.042 0.000 1.405 224 V CA -0.892 61.409 62.300 0.001 0.000 1.038 224 V CB 2.279 34.052 31.823 -0.085 0.000 1.123 224 V HN 0.608 nan 8.190 nan 0.000 0.447 225 I N 5.003 125.554 120.570 -0.031 0.000 2.336 225 I HA 0.438 4.608 4.170 -0.000 0.000 0.292 225 I C -0.587 175.516 176.117 -0.024 0.000 0.991 225 I CA -0.552 60.754 61.300 0.010 0.000 1.227 225 I CB 1.509 39.566 38.000 0.096 0.000 1.366 225 I HN 0.348 nan 8.210 nan 0.000 0.466 226 L N 6.927 128.135 121.223 -0.025 0.000 2.257 226 L HA 0.391 4.731 4.340 -0.000 0.000 0.290 226 L C 0.125 177.036 176.870 0.068 0.000 1.044 226 L CA -0.493 54.331 54.840 -0.027 0.000 0.810 226 L CB 0.829 42.828 42.059 -0.100 0.000 1.193 226 L HN 0.545 nan 8.230 nan 0.000 0.425 227 K N 3.885 124.230 120.400 -0.092 0.000 2.268 227 K HA 0.220 4.540 4.320 -0.000 0.000 0.276 227 K C -0.490 175.888 176.600 -0.370 0.000 1.080 227 K CA -0.553 55.520 56.287 -0.357 0.000 0.910 227 K CB 1.045 33.338 32.500 -0.344 0.000 1.163 227 K HN 0.659 nan 8.250 nan 0.000 0.465 228 c N 5.103 123.295 118.600 -0.680 0.000 2.648 228 c HA 0.191 4.760 4.570 -0.000 0.000 0.415 228 c C 0.668 174.471 174.090 -0.478 0.000 1.366 228 c CA -0.335 55.553 56.329 -0.735 0.000 1.756 228 c CB -0.930 40.658 42.510 -1.535 0.000 2.549 228 c HN 0.887 nan 8.230 nan 0.000 0.597 229 N N 2.631 121.165 118.700 -0.277 0.000 2.236 229 N HA 0.124 4.864 4.740 -0.000 0.000 0.196 229 N C -0.471 174.985 175.510 -0.090 0.000 1.114 229 N CA 0.083 53.043 53.050 -0.150 0.000 0.859 229 N CB -0.030 38.423 38.487 -0.057 0.000 0.982 229 N HN 0.718 nan 8.380 nan 0.000 0.493 230 D N 1.242 121.568 120.400 -0.123 0.000 2.450 230 D HA 0.007 4.646 4.640 -0.000 0.000 0.247 230 D C 1.334 177.666 176.300 0.053 0.000 1.162 230 D CA 0.197 54.185 54.000 -0.020 0.000 0.879 230 D CB 1.164 41.961 40.800 -0.006 0.000 1.163 230 D HN -0.113 nan 8.370 nan 0.000 0.472 231 K N 1.950 122.387 120.400 0.062 0.000 2.025 231 K HA -0.057 4.263 4.320 -0.000 0.000 0.207 231 K C 0.619 177.281 176.600 0.104 0.000 1.049 231 K CA 0.909 57.240 56.287 0.073 0.000 0.933 231 K CB -0.047 32.483 32.500 0.051 0.000 0.714 231 K HN 0.296 nan 8.250 nan 0.000 0.438 232 N N 0.805 119.570 118.700 0.108 0.000 2.455 232 N HA 0.022 4.762 4.740 -0.000 0.000 0.258 232 N C -0.700 174.897 175.510 0.145 0.000 1.158 232 N CA -0.201 52.910 53.050 0.101 0.000 0.893 232 N CB -0.413 38.119 38.487 0.075 0.000 1.173 232 N HN 0.004 nan 8.380 nan 0.000 0.503 233 F N 2.550 122.506 119.950 0.010 0.000 2.472 233 F HA 0.105 4.632 4.527 -0.000 0.000 0.364 233 F C 1.298 177.089 175.800 -0.015 0.000 1.090 233 F CA -0.984 57.022 58.000 0.010 0.000 1.188 233 F CB 0.628 39.627 39.000 -0.001 0.000 1.105 233 F HN 0.113 nan 8.300 nan 0.000 0.536 234 N N 3.165 121.533 118.700 -0.554 0.000 2.398 234 N HA 0.211 4.951 4.740 -0.000 0.000 0.188 234 N C 1.207 176.348 175.510 -0.616 0.000 1.122 234 N CA 0.609 53.393 53.050 -0.444 0.000 0.866 234 N CB 0.417 38.785 38.487 -0.200 0.000 0.970 234 N HN 0.869 nan 8.380 nan 0.000 0.462 235 G N -0.732 107.289 108.800 -1.298 0.000 2.308 235 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.221 235 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.221 235 G C 0.080 174.698 174.900 -0.470 0.000 1.032 235 G CA 0.251 44.889 45.100 -0.769 0.000 0.623 235 G HN 0.865 nan 8.290 nan 0.000 0.506 236 T N -1.314 113.024 114.554 -0.359 0.000 2.812 236 T HA 0.839 5.189 4.350 -0.000 0.000 0.282 236 T C 0.255 175.019 174.700 0.108 0.000 0.990 236 T CA 0.424 62.550 62.100 0.042 0.000 0.960 236 T CB 2.023 70.988 68.868 0.161 0.000 0.948 236 T HN 2.329 nan 8.240 nan 0.000 0.438 237 G N 3.032 112.033 108.800 0.336 0.000 2.340 237 G HA2 0.316 4.276 3.960 -0.000 0.000 0.527 237 G HA3 0.316 4.276 3.960 -0.000 0.000 0.527 237 G C -3.449 171.743 174.900 0.487 0.000 1.381 237 G CA -1.169 44.141 45.100 0.350 0.000 1.001 237 G HN 0.714 nan 8.290 nan 0.000 0.626 238 P HA 0.445 nan 4.420 nan 0.000 0.272 238 P C -0.209 177.223 177.300 0.219 0.000 1.223 238 P CA -0.296 62.939 63.100 0.226 0.000 0.784 238 P CB 1.212 32.996 31.700 0.139 0.000 0.923 239 c N 3.707 122.393 118.600 0.144 0.000 2.340 239 c HA 0.306 4.876 4.570 -0.000 0.000 0.323 239 c C 1.395 175.510 174.090 0.041 0.000 1.260 239 c CA -0.346 55.992 56.329 0.016 0.000 1.464 239 c CB -0.264 42.189 42.510 -0.095 0.000 2.156 239 c HN 0.600 nan 8.230 nan 0.000 0.476 240 K N 2.407 122.823 120.400 0.026 0.000 2.365 240 K HA 0.032 4.352 4.320 -0.000 0.000 0.197 240 K C 0.421 177.030 176.600 0.016 0.000 1.042 240 K CA 0.529 56.834 56.287 0.030 0.000 0.987 240 K CB 0.080 32.603 32.500 0.039 0.000 0.779 240 K HN 0.504 nan 8.250 nan 0.000 0.484 241 N N 1.206 119.902 118.700 -0.005 0.000 3.044 241 N HA 0.105 4.845 4.740 -0.000 0.000 0.254 241 N C -1.694 173.783 175.510 -0.056 0.000 1.253 241 N CA -0.217 52.830 53.050 -0.005 0.000 0.944 241 N CB 0.687 39.189 38.487 0.024 0.000 1.217 241 N HN -0.246 nan 8.380 nan 0.000 0.498 242 V N 1.765 121.634 119.914 -0.075 0.000 2.394 242 V HA 0.529 4.649 4.120 -0.000 0.000 0.282 242 V C 0.460 176.465 176.094 -0.147 0.000 1.031 242 V CA -0.570 61.694 62.300 -0.060 0.000 0.881 242 V CB 1.174 33.022 31.823 0.041 0.000 0.982 242 V HN 0.630 nan 8.190 nan 0.000 0.451 243 S N 3.185 118.818 115.700 -0.111 0.000 2.786 243 S HA 0.800 5.270 4.470 -0.000 0.000 0.307 243 S C -0.251 174.296 174.600 -0.089 0.000 1.121 243 S CA -0.734 57.407 58.200 -0.099 0.000 0.975 243 S CB 1.928 65.118 63.200 -0.017 0.000 1.220 243 S HN 0.696 nan 8.310 nan 0.000 0.550 244 S N -0.112 115.549 115.700 -0.065 0.000 2.614 244 S HA 0.698 5.168 4.470 -0.000 0.000 0.288 244 S C -0.910 173.674 174.600 -0.027 0.000 1.137 244 S CA -0.392 57.759 58.200 -0.081 0.000 0.992 244 S CB 0.490 63.618 63.200 -0.119 0.000 1.026 244 S HN 1.603 nan 8.310 nan 0.000 0.486 245 V N 3.125 123.035 119.914 -0.007 0.000 3.130 245 V HA 0.621 4.741 4.120 -0.000 0.000 0.310 245 V C 0.596 176.704 176.094 0.024 0.000 1.158 245 V CA -0.663 61.655 62.300 0.029 0.000 1.029 245 V CB 1.617 33.488 31.823 0.080 0.000 1.057 245 V HN 0.903 nan 8.190 nan 0.000 0.436 246 Q N -0.045 119.766 119.800 0.019 0.000 2.259 246 Q HA 0.245 4.585 4.340 -0.000 0.000 0.201 246 Q C 0.208 176.181 176.000 -0.045 0.000 0.938 246 Q CA 0.918 56.721 55.803 0.002 0.000 0.872 246 Q CB 0.609 29.360 28.738 0.021 0.000 0.971 246 Q HN 0.903 nan 8.270 nan 0.000 0.494 247 c N 1.394 119.976 118.600 -0.030 0.000 2.507 247 c HA 0.478 5.048 4.570 -0.000 0.000 0.319 247 c C 0.739 174.822 174.090 -0.012 0.000 1.208 247 c CA -0.948 55.339 56.329 -0.071 0.000 1.619 247 c CB 1.159 43.617 42.510 -0.086 0.000 2.230 247 c HN 0.565 nan 8.230 nan 0.000 0.492 248 T N 0.205 114.657 114.554 -0.169 0.000 2.681 248 T HA 0.208 4.558 4.350 -0.000 0.000 0.333 248 T C 0.328 175.014 174.700 -0.024 0.000 1.049 248 T CA 0.066 61.914 62.100 -0.421 0.000 1.002 248 T CB 0.163 68.433 68.868 -0.996 0.000 1.161 248 T HN 0.864 nan 8.240 nan 0.000 0.519 249 H N -1.231 117.842 119.070 0.005 0.000 2.505 249 H HA 0.442 4.998 4.556 -0.000 0.000 0.358 249 H C 0.753 175.961 175.328 -0.200 0.000 1.304 249 H CA -0.766 55.335 56.048 0.089 0.000 1.393 249 H CB 0.049 29.885 29.762 0.123 0.000 1.591 249 H HN 0.916 nan 8.280 nan 0.000 0.595 250 G N 1.125 109.823 108.800 -0.170 0.000 2.327 250 G HA2 0.329 4.289 3.960 -0.000 0.000 0.278 250 G HA3 0.329 4.289 3.960 -0.000 0.000 0.278 250 G C -0.178 174.616 174.900 -0.177 0.000 1.145 250 G CA -0.421 44.368 45.100 -0.517 0.000 1.097 250 G HN 0.559 nan 8.290 nan 0.000 0.430 251 I N 2.754 123.151 120.570 -0.289 0.000 2.355 251 I HA 0.202 4.372 4.170 -0.000 0.000 0.288 251 I C 0.248 176.302 176.117 -0.104 0.000 0.999 251 I CA -0.670 60.553 61.300 -0.130 0.000 1.163 251 I CB 1.680 39.577 38.000 -0.171 0.000 1.316 251 I HN 0.308 nan 8.210 nan 0.000 0.454 252 K N 7.437 127.813 120.400 -0.039 0.000 2.339 252 K HA 0.253 4.573 4.320 -0.000 0.000 0.286 252 K C -2.230 174.375 176.600 0.008 0.000 1.050 252 K CA -1.436 54.815 56.287 -0.060 0.000 0.956 252 K CB 0.492 32.957 32.500 -0.057 0.000 0.990 252 K HN 0.235 nan 8.250 nan 0.000 0.475 253 P HA 0.036 nan 4.420 nan 0.000 0.235 253 P C -0.902 176.583 177.300 0.308 0.000 1.765 253 P CA -0.137 62.954 63.100 -0.015 0.000 1.034 253 P CB 0.083 31.729 31.700 -0.090 0.000 1.984 254 V N 3.184 123.320 119.914 0.370 0.000 2.353 254 V HA 0.102 4.222 4.120 -0.000 0.000 0.264 254 V C 0.871 177.073 176.094 0.179 0.000 1.049 254 V CA -0.864 61.590 62.300 0.256 0.000 0.896 254 V CB 1.063 32.960 31.823 0.123 0.000 1.025 254 V HN 0.223 nan 8.190 nan 0.000 0.475 255 V N 3.873 123.869 119.914 0.136 0.000 2.530 255 V HA 0.921 5.040 4.120 -0.000 0.000 0.282 255 V C 0.142 176.137 176.094 -0.165 0.000 1.048 255 V CA 0.251 62.411 62.300 -0.233 0.000 0.997 255 V CB 0.944 32.404 31.823 -0.607 0.000 0.987 255 V HN 1.067 nan 8.190 nan 0.000 0.477 256 S N 2.788 118.351 115.700 -0.228 0.000 2.611 256 S HA 0.719 5.189 4.470 -0.000 0.000 0.270 256 S C -0.523 174.038 174.600 -0.066 0.000 1.131 256 S CA -0.300 57.836 58.200 -0.106 0.000 0.826 256 S CB 1.437 64.628 63.200 -0.014 0.000 1.095 256 S HN 1.884 nan 8.310 nan 0.000 0.461 257 T N -1.325 113.260 114.554 0.051 0.000 2.908 257 T HA 0.752 5.102 4.350 -0.000 0.000 0.290 257 T C 0.426 175.257 174.700 0.219 0.000 1.034 257 T CA -0.105 62.054 62.100 0.098 0.000 1.010 257 T CB 1.544 70.477 68.868 0.109 0.000 1.068 257 T HN 0.970 nan 8.240 nan 0.000 0.481 258 Q N -1.064 118.823 119.800 0.146 0.000 2.117 258 Q HA -0.226 4.114 4.340 -0.000 0.000 0.177 258 Q C -0.513 175.573 176.000 0.143 0.000 2.920 258 Q CA 1.336 57.231 55.803 0.153 0.000 0.193 258 Q CB -1.367 27.491 28.738 0.201 0.000 0.212 258 Q HN 0.523 nan 8.270 nan 0.000 0.373 259 L N 1.324 122.631 121.223 0.140 0.000 2.325 259 L HA 0.462 4.802 4.340 -0.000 0.000 0.279 259 L C -0.179 176.732 176.870 0.068 0.000 1.054 259 L CA 0.210 55.068 54.840 0.030 0.000 0.804 259 L CB 1.224 43.117 42.059 -0.277 0.000 1.200 259 L HN 0.208 nan 8.230 nan 0.000 0.436 260 L N 4.487 125.727 121.223 0.028 0.000 2.262 260 L HA 0.388 4.728 4.340 -0.000 0.000 0.288 260 L C -0.696 176.168 176.870 -0.010 0.000 1.035 260 L CA -0.579 54.270 54.840 0.014 0.000 0.820 260 L CB 0.861 42.935 42.059 0.024 0.000 1.204 260 L HN 0.250 nan 8.230 nan 0.000 0.424 261 L N 3.778 124.989 121.223 -0.019 0.000 2.343 261 L HA 0.362 4.702 4.340 -0.000 0.000 0.275 261 L C 0.652 177.504 176.870 -0.030 0.000 1.056 261 L CA -0.252 54.552 54.840 -0.059 0.000 0.804 261 L CB 0.809 42.797 42.059 -0.118 0.000 1.203 261 L HN 0.604 nan 8.230 nan 0.000 0.440 262 N N 0.597 119.271 118.700 -0.044 0.000 2.725 262 N HA -0.161 4.579 4.740 -0.000 0.000 0.249 262 N C 0.366 175.886 175.510 0.017 0.000 1.103 262 N CA 1.084 54.119 53.050 -0.024 0.000 0.707 262 N CB -1.199 37.267 38.487 -0.034 0.000 1.043 262 N HN 0.956 nan 8.380 nan 0.000 0.553 263 G N -1.076 107.741 108.800 0.027 0.000 2.568 263 G HA2 0.612 4.572 3.960 -0.000 0.000 0.293 263 G HA3 0.612 4.572 3.960 -0.000 0.000 0.293 263 G C -0.130 174.811 174.900 0.068 0.000 1.347 263 G CA 0.088 45.238 45.100 0.082 0.000 1.039 263 G HN 0.355 nan 8.290 nan 0.000 0.523 264 S N -0.832 114.949 115.700 0.135 0.000 2.508 264 S HA 0.610 5.080 4.470 -0.000 0.000 0.284 264 S C 0.015 174.658 174.600 0.071 0.000 1.192 264 S CA -0.746 57.510 58.200 0.092 0.000 1.070 264 S CB 1.196 64.437 63.200 0.070 0.000 1.004 264 S HN 0.448 nan 8.310 nan 0.000 0.493 265 L N 2.048 123.267 121.223 -0.006 0.000 2.466 265 L HA 0.532 4.872 4.340 -0.000 0.000 0.257 265 L C 0.969 177.890 176.870 0.085 0.000 1.189 265 L CA -0.812 53.972 54.840 -0.093 0.000 0.813 265 L CB 0.430 42.445 42.059 -0.074 0.000 1.118 265 L HN 0.926 nan 8.230 nan 0.000 0.471 266 A N 1.046 123.898 122.820 0.053 0.000 2.440 266 A HA 0.151 4.471 4.320 -0.000 0.000 0.251 266 A C 0.984 178.629 177.584 0.102 0.000 1.089 266 A CA -0.468 51.701 52.037 0.221 0.000 0.779 266 A CB 0.347 19.488 19.000 0.236 0.000 1.022 266 A HN 0.843 nan 8.150 nan 0.000 0.492 267 E N 1.467 121.730 120.200 0.105 0.000 2.007 267 E HA -0.235 4.115 4.350 -0.000 0.000 0.203 267 E C 1.591 178.214 176.600 0.038 0.000 1.020 267 E CA 2.073 58.509 56.400 0.059 0.000 0.845 267 E CB -0.179 29.555 29.700 0.056 0.000 0.779 267 E HN 0.921 nan 8.360 nan 0.000 0.466 268 E N 0.692 120.917 120.200 0.041 0.000 2.048 268 E HA -0.046 4.304 4.350 -0.000 0.000 0.193 268 E C 0.548 177.161 176.600 0.020 0.000 0.956 268 E CA 0.228 56.645 56.400 0.027 0.000 0.846 268 E CB 0.364 30.081 29.700 0.029 0.000 0.827 268 E HN 0.267 nan 8.360 nan 0.000 0.466 269 E N -0.142 120.074 120.200 0.027 0.000 2.355 269 E HA 0.376 4.726 4.350 -0.000 0.000 0.261 269 E C -0.413 176.200 176.600 0.022 0.000 0.943 269 E CA -0.842 55.568 56.400 0.016 0.000 0.806 269 E CB 1.191 30.901 29.700 0.016 0.000 1.286 269 E HN 0.101 nan 8.360 nan 0.000 0.424 270 I N 1.178 121.751 120.570 0.006 0.000 2.775 270 I HA 0.012 4.182 4.170 -0.000 0.000 0.290 270 I C 0.030 176.160 176.117 0.022 0.000 1.203 270 I CA 0.536 61.838 61.300 0.003 0.000 1.433 270 I CB -0.006 37.981 38.000 -0.021 0.000 1.354 270 I HN 0.351 nan 8.210 nan 0.000 0.579 271 I N 6.358 126.943 120.570 0.026 0.000 2.509 271 I HA 0.357 4.527 4.170 -0.000 0.000 0.293 271 I C -0.556 175.540 176.117 -0.035 0.000 1.020 271 I CA -0.812 60.486 61.300 -0.004 0.000 1.088 271 I CB 2.276 40.248 38.000 -0.047 0.000 1.267 271 I HN 0.281 nan 8.210 nan 0.000 0.430 272 I N 5.703 126.221 120.570 -0.087 0.000 2.330 272 I HA 0.385 4.555 4.170 -0.000 0.000 0.286 272 I C 0.059 176.112 176.117 -0.106 0.000 1.025 272 I CA -0.393 60.822 61.300 -0.141 0.000 1.197 272 I CB 0.791 38.573 38.000 -0.363 0.000 1.358 272 I HN 0.502 nan 8.210 nan 0.000 0.467 273 R N 3.672 124.165 120.500 -0.013 0.000 2.407 273 R HA 0.733 5.073 4.340 -0.000 0.000 0.303 273 R C -0.318 176.168 176.300 0.309 0.000 0.981 273 R CA -0.535 55.625 56.100 0.101 0.000 0.905 273 R CB 2.152 32.462 30.300 0.017 0.000 1.099 273 R HN 0.640 nan 8.270 nan 0.000 0.459 274 S N 0.244 116.171 115.700 0.379 0.000 2.580 274 S HA 0.010 4.480 4.470 -0.000 0.000 0.281 274 S C 0.152 174.665 174.600 -0.145 0.000 1.129 274 S CA -0.722 57.505 58.200 0.045 0.000 0.862 274 S CB 1.691 64.863 63.200 -0.047 0.000 1.090 274 S HN 0.813 nan 8.310 nan 0.000 0.451 275 E N 1.604 121.276 120.200 -0.879 0.000 2.204 275 E HA 0.041 4.391 4.350 -0.000 0.000 0.194 275 E C -0.267 176.198 176.600 -0.225 0.000 0.989 275 E CA 0.627 56.647 56.400 -0.633 0.000 0.824 275 E CB 0.147 29.360 29.700 -0.812 0.000 0.756 275 E HN 0.431 nan 8.360 nan 0.000 0.477 276 N N -0.646 117.933 118.700 -0.203 0.000 3.193 276 N HA 0.047 4.787 4.740 -0.000 0.000 0.234 276 N C -0.077 175.400 175.510 -0.054 0.000 1.267 276 N CA -0.101 52.894 53.050 -0.092 0.000 0.875 276 N CB 0.683 39.125 38.487 -0.076 0.000 1.592 276 N HN -0.009 nan 8.380 nan 0.000 0.648 277 L N 0.292 121.505 121.223 -0.016 0.000 2.261 277 L HA -0.123 4.217 4.340 -0.000 0.000 0.216 277 L C 2.089 179.041 176.870 0.137 0.000 1.114 277 L CA 1.653 56.539 54.840 0.077 0.000 0.777 277 L CB -0.331 41.714 42.059 -0.024 0.000 0.910 277 L HN 0.583 nan 8.230 nan 0.000 0.440 278 T N -4.159 110.425 114.554 0.051 0.000 3.118 278 T HA -0.033 4.317 4.350 -0.000 0.000 0.260 278 T C 0.825 175.545 174.700 0.034 0.000 1.139 278 T CA -0.016 62.121 62.100 0.061 0.000 1.085 278 T CB -0.302 68.579 68.868 0.021 0.000 0.934 278 T HN 0.086 nan 8.240 nan 0.000 0.518 279 N N 2.201 120.906 118.700 0.008 0.000 2.446 279 N HA 0.209 4.949 4.740 -0.000 0.000 0.265 279 N C 0.452 175.944 175.510 -0.031 0.000 0.975 279 N CA -0.583 52.453 53.050 -0.023 0.000 0.928 279 N CB 1.305 39.762 38.487 -0.050 0.000 1.160 279 N HN 0.322 nan 8.380 nan 0.000 0.495 280 N N 3.078 121.755 118.700 -0.039 0.000 2.396 280 N HA -0.056 4.684 4.740 -0.000 0.000 0.180 280 N C 1.094 176.565 175.510 -0.064 0.000 1.028 280 N CA 0.973 53.988 53.050 -0.059 0.000 0.893 280 N CB -0.134 38.303 38.487 -0.082 0.000 0.967 280 N HN 0.393 nan 8.380 nan 0.000 0.440 281 A N -0.368 122.415 122.820 -0.062 0.000 2.235 281 A HA 0.041 4.361 4.320 -0.000 0.000 0.208 281 A C 0.393 177.925 177.584 -0.086 0.000 1.172 281 A CA 0.287 52.286 52.037 -0.063 0.000 0.786 281 A CB -0.123 18.845 19.000 -0.053 0.000 0.804 281 A HN 0.039 nan 8.150 nan 0.000 0.479 282 K N 2.259 122.592 120.400 -0.112 0.000 2.253 282 K HA 0.253 4.573 4.320 -0.000 0.000 0.277 282 K C -0.011 176.491 176.600 -0.164 0.000 1.053 282 K CA -0.079 56.094 56.287 -0.191 0.000 0.892 282 K CB 0.795 33.144 32.500 -0.252 0.000 1.102 282 K HN 0.414 nan 8.250 nan 0.000 0.469 283 T N 0.589 115.043 114.554 -0.166 0.000 2.932 283 T HA 0.286 4.636 4.350 -0.000 0.000 0.312 283 T C 0.821 175.491 174.700 -0.050 0.000 1.071 283 T CA -0.348 61.711 62.100 -0.069 0.000 1.128 283 T CB 0.433 69.294 68.868 -0.011 0.000 0.984 283 T HN 0.369 nan 8.240 nan 0.000 0.549 284 I N 2.362 122.966 120.570 0.056 0.000 2.354 284 I HA 0.367 4.537 4.170 -0.000 0.000 0.292 284 I C -0.024 176.180 176.117 0.144 0.000 0.989 284 I CA -0.952 60.414 61.300 0.110 0.000 1.188 284 I CB 1.385 39.475 38.000 0.150 0.000 1.342 284 I HN 0.579 nan 8.210 nan 0.000 0.457 285 I N 7.179 127.860 120.570 0.186 0.000 2.347 285 I HA 0.209 4.379 4.170 -0.000 0.000 0.283 285 I C -0.211 175.964 176.117 0.096 0.000 1.058 285 I CA -0.667 60.724 61.300 0.152 0.000 1.202 285 I CB 1.163 39.267 38.000 0.173 0.000 1.386 285 I HN 0.215 nan 8.210 nan 0.000 0.475 286 V N 5.807 125.769 119.914 0.080 0.000 2.470 286 V HA 0.036 4.156 4.120 -0.000 0.000 0.276 286 V C 0.412 176.548 176.094 0.070 0.000 1.040 286 V CA -0.066 62.265 62.300 0.050 0.000 1.008 286 V CB 0.306 32.150 31.823 0.035 0.000 0.990 286 V HN 0.592 nan 8.190 nan 0.000 0.477 287 H N 6.022 125.052 119.070 -0.067 0.000 2.595 287 H HA 0.452 5.008 4.556 -0.000 0.000 0.313 287 H C -0.505 174.783 175.328 -0.066 0.000 1.023 287 H CA -0.689 55.310 56.048 -0.082 0.000 1.218 287 H CB 1.130 30.796 29.762 -0.160 0.000 1.403 287 H HN 0.530 nan 8.280 nan 0.000 0.477 288 L N 3.553 124.611 121.223 -0.276 0.000 2.466 288 L HA 0.054 4.394 4.340 -0.000 0.000 0.257 288 L C 1.417 178.171 176.870 -0.193 0.000 1.189 288 L CA -0.378 54.346 54.840 -0.192 0.000 0.813 288 L CB 0.492 42.452 42.059 -0.165 0.000 1.118 288 L HN 0.695 nan 8.230 nan 0.000 0.471 289 N N -0.062 118.574 118.700 -0.107 0.000 2.171 289 N HA 0.033 4.773 4.740 -0.000 0.000 0.212 289 N C -0.253 175.219 175.510 -0.063 0.000 1.184 289 N CA -0.154 52.855 53.050 -0.067 0.000 0.888 289 N CB 0.559 39.030 38.487 -0.027 0.000 1.038 289 N HN 0.524 nan 8.380 nan 0.000 0.517 290 K N 1.503 121.857 120.400 -0.076 0.000 2.640 290 K HA 0.218 4.538 4.320 -0.000 0.000 0.245 290 K C -0.712 175.854 176.600 -0.058 0.000 0.962 290 K CA -0.366 55.885 56.287 -0.060 0.000 0.896 290 K CB 1.115 33.581 32.500 -0.055 0.000 1.147 290 K HN 0.150 nan 8.250 nan 0.000 0.445 291 S N 1.476 117.148 115.700 -0.048 0.000 2.579 291 S HA 0.260 4.730 4.470 -0.000 0.000 0.275 291 S C 0.059 174.659 174.600 -0.000 0.000 1.345 291 S CA -0.558 57.622 58.200 -0.033 0.000 1.031 291 S CB 1.145 64.322 63.200 -0.040 0.000 0.892 291 S HN 0.250 nan 8.310 nan 0.000 0.529 292 V N 2.396 122.334 119.914 0.040 0.000 2.540 292 V HA 0.425 4.545 4.120 -0.000 0.000 0.302 292 V C 0.113 176.207 176.094 -0.000 0.000 1.035 292 V CA -0.802 61.543 62.300 0.075 0.000 0.873 292 V CB 1.463 33.450 31.823 0.275 0.000 0.992 292 V HN 1.024 nan 8.190 nan 0.000 0.428 293 E N 3.739 123.924 120.200 -0.026 0.000 2.223 293 E HA 0.385 4.735 4.350 -0.000 0.000 0.282 293 E C -0.845 175.687 176.600 -0.113 0.000 1.046 293 E CA -0.266 56.093 56.400 -0.068 0.000 0.857 293 E CB 1.088 30.757 29.700 -0.050 0.000 1.055 293 E HN 0.677 nan 8.360 nan 0.000 0.409 294 I N 5.124 125.598 120.570 -0.160 0.000 2.354 294 I HA 0.218 4.388 4.170 -0.000 0.000 0.286 294 I C -1.011 175.007 176.117 -0.165 0.000 1.007 294 I CA -0.662 60.517 61.300 -0.201 0.000 1.167 294 I CB 0.683 38.507 38.000 -0.294 0.000 1.320 294 I HN 0.395 nan 8.210 nan 0.000 0.458 295 N N 7.732 126.364 118.700 -0.113 0.000 2.678 295 N HA 0.293 5.033 4.740 -0.000 0.000 0.231 295 N C -1.179 174.287 175.510 -0.074 0.000 1.038 295 N CA -0.318 52.681 53.050 -0.086 0.000 0.932 295 N CB 0.351 38.812 38.487 -0.044 0.000 1.176 295 N HN 0.511 nan 8.380 nan 0.000 0.511 296 c N 1.187 119.724 118.600 -0.106 0.000 2.398 296 c HA 0.823 5.393 4.570 -0.000 0.000 0.364 296 c C 0.718 174.725 174.090 -0.138 0.000 1.219 296 c CA -0.521 55.759 56.329 -0.081 0.000 2.312 296 c CB 0.706 43.210 42.510 -0.009 0.000 2.428 296 c HN 0.723 nan 8.230 nan 0.000 0.564 297 T N 1.734 116.168 114.554 -0.199 0.000 2.957 297 T HA 0.421 4.771 4.350 -0.000 0.000 0.336 297 T C -1.496 173.071 174.700 -0.222 0.000 1.462 297 T CA -0.538 61.436 62.100 -0.210 0.000 1.073 297 T CB 1.072 69.775 68.868 -0.276 0.000 1.319 297 T HN 0.735 nan 8.240 nan 0.000 0.485 298 R N 3.911 124.390 120.500 -0.034 0.000 2.443 298 R HA 0.400 4.740 4.340 -0.000 0.000 0.287 298 R C -2.786 173.520 176.300 0.010 0.000 1.425 298 R CA -1.973 54.125 56.100 -0.003 0.000 1.300 298 R CB 0.666 31.002 30.300 0.059 0.000 1.129 298 R HN 0.502 nan 8.270 nan 0.000 0.577 299 P HA -0.105 nan 4.420 nan 0.000 0.266 299 P C -0.327 177.004 177.300 0.051 0.000 1.180 299 P CA 0.558 63.697 63.100 0.065 0.000 0.765 299 P CB 0.470 32.254 31.700 0.140 0.000 0.806 300 S N 1.641 117.368 115.700 0.045 0.000 2.565 300 S HA 0.256 4.726 4.470 -0.000 0.000 0.276 300 S C 0.166 174.787 174.600 0.036 0.000 1.326 300 S CA -0.591 57.631 58.200 0.036 0.000 1.045 300 S CB 0.519 63.737 63.200 0.031 0.000 0.918 300 S HN 0.426 nan 8.310 nan 0.000 0.505 322 S N 0.368 116.084 115.700 0.026 0.000 2.650 322 S HA 0.410 4.880 4.470 -0.000 0.000 0.182 322 S C 1.418 176.031 174.600 0.022 0.000 0.832 322 S CA 0.611 58.825 58.200 0.024 0.000 0.860 322 S CB -0.445 62.766 63.200 0.018 0.000 0.818 322 S HN 0.912 nan 8.310 nan 0.000 0.600 323 G N 1.611 110.421 108.800 0.017 0.000 2.661 323 G HA2 0.486 4.446 3.960 -0.000 0.000 0.292 323 G HA3 0.486 4.446 3.960 -0.000 0.000 0.292 323 G C 0.024 174.933 174.900 0.016 0.000 0.781 323 G CA 0.295 45.403 45.100 0.015 0.000 1.860 323 G HN 0.562 nan 8.290 nan 0.000 0.512 324 G N 0.878 109.689 108.800 0.018 0.000 2.827 324 G HA2 0.473 4.433 3.960 -0.000 0.000 0.296 324 G HA3 0.473 4.433 3.960 -0.000 0.000 0.296 324 G C -1.600 173.311 174.900 0.017 0.000 1.362 324 G CA -0.675 44.437 45.100 0.020 0.000 0.809 324 G HN 0.348 nan 8.290 nan 0.000 0.522 325 D N -0.183 120.228 120.400 0.017 0.000 2.256 325 D HA 0.237 4.877 4.640 -0.000 0.000 0.250 325 D C 1.830 178.135 176.300 0.009 0.000 1.093 325 D CA -0.609 53.397 54.000 0.010 0.000 0.882 325 D CB 1.109 41.913 40.800 0.006 0.000 1.185 325 D HN 0.377 nan 8.370 nan 0.000 0.437 326 I N 0.258 120.827 120.570 -0.000 0.000 3.564 326 I HA 0.107 4.277 4.170 -0.000 0.000 0.294 326 I C 1.156 177.255 176.117 -0.029 0.000 1.289 326 I CA 0.243 61.540 61.300 -0.006 0.000 1.325 326 I CB 0.052 38.050 38.000 -0.004 0.000 1.039 326 I HN 0.133 nan 8.210 nan 0.000 0.474 327 R N 1.798 122.277 120.500 -0.036 0.000 2.397 327 R HA 0.149 4.488 4.340 -0.000 0.000 0.241 327 R C -0.042 176.212 176.300 -0.077 0.000 0.914 327 R CA -0.209 55.848 56.100 -0.073 0.000 1.071 327 R CB 0.246 30.509 30.300 -0.061 0.000 1.116 327 R HN 0.364 nan 8.270 nan 0.000 0.524 328 K N 0.880 121.265 120.400 -0.025 0.000 2.234 328 K HA 0.622 4.942 4.320 -0.000 0.000 0.282 328 K C -0.503 176.121 176.600 0.041 0.000 1.039 328 K CA -0.330 55.966 56.287 0.015 0.000 0.928 328 K CB 1.730 34.260 32.500 0.049 0.000 1.039 328 K HN -0.043 nan 8.250 nan 0.000 0.470 329 A N 2.307 125.166 122.820 0.066 0.000 2.524 329 A HA 0.829 5.149 4.320 -0.000 0.000 0.289 329 A C -1.760 175.958 177.584 0.222 0.000 1.248 329 A CA -0.943 51.148 52.037 0.089 0.000 0.712 329 A CB 0.891 19.929 19.000 0.064 0.000 1.312 329 A HN 0.948 nan 8.150 nan 0.000 0.441 330 Y N -3.149 117.241 120.300 0.151 0.000 2.558 330 Y HA 0.636 5.186 4.550 -0.000 0.000 0.333 330 Y C -1.124 174.850 175.900 0.124 0.000 1.125 330 Y CA -1.487 56.685 58.100 0.121 0.000 1.039 330 Y CB 0.679 39.181 38.460 0.071 0.000 1.331 330 Y HN 0.597 nan 8.280 nan 0.000 0.456 331 c N 2.789 121.536 118.600 0.245 0.000 2.281 331 c HA 0.462 5.032 4.570 -0.000 0.000 0.323 331 c C -0.412 173.743 174.090 0.107 0.000 1.270 331 c CA -0.573 55.832 56.329 0.127 0.000 1.559 331 c CB 0.121 42.688 42.510 0.094 0.000 2.239 331 c HN 0.802 nan 8.230 nan 0.000 0.488 332 E N 2.573 122.832 120.200 0.099 0.000 2.200 332 E HA 0.519 4.869 4.350 -0.000 0.000 0.283 332 E C -0.926 175.647 176.600 -0.045 0.000 1.015 332 E CA -0.175 56.258 56.400 0.054 0.000 0.819 332 E CB 1.002 30.762 29.700 0.100 0.000 1.081 332 E HN 0.472 nan 8.360 nan 0.000 0.397 333 I N 2.702 123.217 120.570 -0.092 0.000 2.498 333 I HA 0.094 4.264 4.170 -0.000 0.000 0.290 333 I C -0.057 176.014 176.117 -0.076 0.000 1.032 333 I CA -0.857 60.355 61.300 -0.147 0.000 1.073 333 I CB 1.480 39.276 38.000 -0.340 0.000 1.251 333 I HN 0.337 nan 8.210 nan 0.000 0.426 334 N N 4.164 122.845 118.700 -0.030 0.000 2.412 334 N HA 0.034 4.774 4.740 -0.000 0.000 0.279 334 N C 1.274 176.817 175.510 0.055 0.000 1.287 334 N CA 0.661 53.718 53.050 0.012 0.000 0.948 334 N CB 1.088 39.587 38.487 0.019 0.000 1.255 334 N HN 0.863 nan 8.380 nan 0.000 0.485 335 G N 2.800 111.625 108.800 0.042 0.000 2.469 335 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.219 335 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.219 335 G C 1.298 176.249 174.900 0.084 0.000 1.150 335 G CA 1.331 46.478 45.100 0.078 0.000 0.763 335 G HN 0.588 nan 8.290 nan 0.000 0.561 336 T N 0.210 114.793 114.554 0.047 0.000 2.652 336 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 336 T C 2.241 176.957 174.700 0.027 0.000 1.039 336 T CA 1.676 63.793 62.100 0.028 0.000 1.153 336 T CB -0.166 68.712 68.868 0.015 0.000 0.863 336 T HN 0.401 nan 8.240 nan 0.000 0.428 337 K N -0.417 120.010 120.400 0.044 0.000 2.155 337 K HA -0.068 4.252 4.320 -0.000 0.000 0.203 337 K C 2.249 178.883 176.600 0.057 0.000 1.052 337 K CA 0.748 57.057 56.287 0.037 0.000 0.948 337 K CB -0.120 32.404 32.500 0.040 0.000 0.728 337 K HN 0.542 nan 8.250 nan 0.000 0.448 338 W N 1.694 122.937 121.300 -0.094 0.000 2.413 338 W HA -0.139 4.521 4.660 -0.000 0.000 0.315 338 W C 1.095 177.537 176.519 -0.129 0.000 1.186 338 W CA 1.652 58.918 57.345 -0.131 0.000 1.326 338 W CB -0.512 28.850 29.460 -0.164 0.000 1.153 338 W HN 0.108 nan 8.180 nan 0.000 0.489 339 N N 0.583 119.204 118.700 -0.131 0.000 2.272 339 N HA -0.205 4.535 4.740 -0.000 0.000 0.185 339 N C 1.738 177.110 175.510 -0.230 0.000 1.014 339 N CA 1.522 54.436 53.050 -0.228 0.000 0.870 339 N CB -0.176 38.290 38.487 -0.035 0.000 0.975 339 N HN -0.052 nan 8.380 nan 0.000 0.433 340 K N 0.419 120.720 120.400 -0.166 0.000 2.025 340 K HA 0.000 4.320 4.320 -0.000 0.000 0.207 340 K C 1.912 178.394 176.600 -0.198 0.000 1.049 340 K CA 0.721 56.925 56.287 -0.138 0.000 0.933 340 K CB -0.563 31.887 32.500 -0.084 0.000 0.714 340 K HN 0.094 nan 8.250 nan 0.000 0.438 341 V N 1.501 121.248 119.914 -0.279 0.000 2.515 341 V HA -0.186 3.934 4.120 -0.000 0.000 0.250 341 V C 2.300 178.133 176.094 -0.435 0.000 1.058 341 V CA 1.019 63.124 62.300 -0.325 0.000 1.064 341 V CB -0.353 31.262 31.823 -0.348 0.000 0.675 341 V HN 0.129 nan 8.190 nan 0.000 0.461 342 L N 0.155 120.994 121.223 -0.641 0.000 2.156 342 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 342 L C 2.313 179.031 176.870 -0.253 0.000 1.095 342 L CA 1.843 56.316 54.840 -0.610 0.000 0.770 342 L CB -0.680 40.845 42.059 -0.890 0.000 0.914 342 L HN 0.222 nan 8.230 nan 0.000 0.439 343 K N -1.058 119.225 120.400 -0.195 0.000 2.103 343 K HA -0.161 4.159 4.320 -0.000 0.000 0.204 343 K C 1.971 178.531 176.600 -0.066 0.000 1.052 343 K CA 1.261 57.499 56.287 -0.082 0.000 0.945 343 K CB 0.025 32.483 32.500 -0.069 0.000 0.722 343 K HN 0.472 nan 8.250 nan 0.000 0.443 344 Q N 0.057 119.798 119.800 -0.099 0.000 2.167 344 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 344 Q C 2.046 178.010 176.000 -0.060 0.000 0.970 344 Q CA 1.330 57.089 55.803 -0.073 0.000 0.855 344 Q CB 0.089 28.775 28.738 -0.087 0.000 0.911 344 Q HN 0.131 nan 8.270 nan 0.000 0.438 345 V N 1.108 120.971 119.914 -0.085 0.000 2.343 345 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 345 V C 2.606 178.693 176.094 -0.012 0.000 1.051 345 V CA 2.184 64.452 62.300 -0.053 0.000 1.036 345 V CB -1.193 30.586 31.823 -0.072 0.000 0.654 345 V HN 0.602 nan 8.190 nan 0.000 0.451 346 T N -1.966 112.600 114.554 0.019 0.000 2.915 346 T HA -0.209 4.141 4.350 -0.000 0.000 0.269 346 T C 1.672 176.368 174.700 -0.005 0.000 1.071 346 T CA 1.602 63.702 62.100 -0.001 0.000 1.132 346 T CB -0.255 68.636 68.868 0.039 0.000 0.878 346 T HN 0.395 nan 8.240 nan 0.000 0.479 347 E N 0.870 121.071 120.200 0.002 0.000 2.152 347 E HA 0.025 4.375 4.350 -0.000 0.000 0.192 347 E C 2.163 178.784 176.600 0.035 0.000 0.983 347 E CA 0.715 57.122 56.400 0.013 0.000 0.818 347 E CB -0.024 29.677 29.700 0.001 0.000 0.758 347 E HN 0.292 nan 8.360 nan 0.000 0.467 348 K N -0.334 120.087 120.400 0.036 0.000 2.243 348 K HA 0.020 4.340 4.320 -0.000 0.000 0.201 348 K C 1.698 178.387 176.600 0.149 0.000 1.051 348 K CA 0.224 56.563 56.287 0.087 0.000 0.970 348 K CB -0.046 32.486 32.500 0.053 0.000 0.755 348 K HN 0.156 nan 8.250 nan 0.000 0.465 349 L N 1.480 122.739 121.223 0.059 0.000 2.156 349 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 349 L C 0.895 177.922 176.870 0.262 0.000 1.095 349 L CA 1.452 56.332 54.840 0.067 0.000 0.770 349 L CB -0.396 41.517 42.059 -0.243 0.000 0.914 349 L HN 0.035 nan 8.230 nan 0.000 0.439 350 K N -0.733 119.764 120.400 0.162 0.000 2.202 350 K HA -0.018 4.302 4.320 -0.000 0.000 0.238 350 K C 1.091 177.780 176.600 0.148 0.000 1.070 350 K CA 0.439 56.826 56.287 0.166 0.000 0.859 350 K CB 0.284 32.834 32.500 0.085 0.000 1.140 350 K HN 0.083 nan 8.250 nan 0.000 0.515 351 E N -0.488 119.749 120.200 0.061 0.000 5.052 351 E HA -0.388 3.961 4.350 -0.000 0.000 0.167 351 E C 1.270 177.767 176.600 -0.171 0.000 1.146 351 E CA 1.760 58.126 56.400 -0.057 0.000 2.262 351 E CB -1.016 28.631 29.700 -0.088 0.000 1.785 351 E HN 0.761 nan 8.360 nan 0.000 0.455 352 H N -1.821 117.197 119.070 -0.086 0.000 2.497 352 H HA 0.221 4.777 4.556 -0.000 0.000 0.282 352 H C 0.409 175.403 175.328 -0.557 0.000 1.003 352 H CA 1.450 57.305 56.048 -0.323 0.000 1.307 352 H CB 0.247 29.774 29.762 -0.391 0.000 1.437 352 H HN 0.098 nan 8.280 nan 0.000 0.544 353 F N 0.930 120.965 119.950 0.142 0.000 2.761 353 F HA 0.229 4.756 4.527 -0.000 0.000 0.367 353 F C 0.018 175.852 175.800 0.056 0.000 1.386 353 F CA -0.912 57.149 58.000 0.101 0.000 1.177 353 F CB -0.291 38.795 39.000 0.143 0.000 1.092 353 F HN -0.062 nan 8.300 nan 0.000 0.517 354 N N 0.125 118.896 118.700 0.118 0.000 2.247 354 N HA -0.298 4.442 4.740 -0.000 0.000 0.143 354 N C -0.222 175.337 175.510 0.082 0.000 0.842 354 N CA 0.991 54.086 53.050 0.075 0.000 0.870 354 N CB -0.557 37.973 38.487 0.071 0.000 0.818 354 N HN 0.423 nan 8.380 nan 0.000 0.695 358 T N 2.323 116.890 114.554 0.021 0.000 2.814 358 T HA 0.280 4.630 4.350 -0.000 0.000 0.297 358 T C 0.117 174.812 174.700 -0.009 0.000 0.956 358 T CA -0.265 61.840 62.100 0.007 0.000 1.123 358 T CB 0.083 68.951 68.868 -0.000 0.000 0.902 358 T HN 0.198 nan 8.240 nan 0.000 0.528 359 I N 5.246 125.799 120.570 -0.029 0.000 2.312 359 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 359 I C 0.341 176.353 176.117 -0.176 0.000 1.031 359 I CA -0.316 60.923 61.300 -0.101 0.000 1.293 359 I CB 0.214 38.091 38.000 -0.205 0.000 1.403 359 I HN 0.527 nan 8.210 nan 0.000 0.484 360 I N 2.582 123.040 120.570 -0.186 0.000 2.569 360 I HA 0.616 4.786 4.170 -0.000 0.000 0.296 360 I C -1.154 174.826 176.117 -0.228 0.000 1.028 360 I CA -0.728 60.486 61.300 -0.142 0.000 1.082 360 I CB 1.885 39.866 38.000 -0.032 0.000 1.264 360 I HN 0.106 nan 8.210 nan 0.000 0.429 361 F N 3.163 123.181 119.950 0.114 0.000 2.432 361 F HA 0.619 5.146 4.527 -0.000 0.000 0.329 361 F C 0.329 176.161 175.800 0.052 0.000 1.076 361 F CA -0.278 57.779 58.000 0.095 0.000 1.018 361 F CB 1.485 40.575 39.000 0.149 0.000 1.201 361 F HN 0.446 nan 8.300 nan 0.000 0.489 362 Q N 1.672 121.588 119.800 0.193 0.000 2.418 362 Q HA 0.397 4.737 4.340 -0.000 0.000 0.282 362 Q C -2.732 173.295 176.000 0.045 0.000 1.044 362 Q CA -2.179 53.682 55.803 0.097 0.000 0.813 362 Q CB 2.320 31.083 28.738 0.040 0.000 1.428 362 Q HN 0.219 nan 8.270 nan 0.000 0.402 363 P HA 0.146 nan 4.420 nan 0.000 0.270 363 P C -2.425 174.879 177.300 0.008 0.000 1.223 363 P CA -0.954 62.162 63.100 0.028 0.000 0.785 363 P CB -0.373 31.356 31.700 0.049 0.000 0.923 364 P HA 0.027 nan 4.420 nan 0.000 0.264 364 P C 0.417 177.721 177.300 0.006 0.000 1.193 364 P CA 0.663 63.766 63.100 0.004 0.000 0.763 364 P CB 0.093 31.806 31.700 0.021 0.000 0.810 365 S N 1.011 116.709 115.700 -0.004 0.000 2.481 365 S HA 0.211 4.681 4.470 -0.000 0.000 0.231 365 S C 0.972 175.570 174.600 -0.002 0.000 0.996 365 S CA 0.966 59.162 58.200 -0.006 0.000 0.942 365 S CB -0.346 62.843 63.200 -0.018 0.000 0.768 365 S HN 0.812 nan 8.310 nan 0.000 0.520 366 G N -1.337 107.465 108.800 0.003 0.000 2.317 366 G HA2 0.521 4.481 3.960 -0.000 0.000 0.293 366 G HA3 0.521 4.481 3.960 -0.000 0.000 0.293 366 G C -0.501 174.405 174.900 0.009 0.000 1.287 366 G CA 0.037 45.140 45.100 0.005 0.000 0.850 366 G HN 0.864 nan 8.290 nan 0.000 0.515 367 G N -1.035 107.769 108.800 0.008 0.000 2.462 367 G HA2 0.395 4.355 3.960 -0.000 0.000 0.685 367 G HA3 0.395 4.355 3.960 -0.000 0.000 0.685 367 G C -0.778 174.130 174.900 0.014 0.000 1.295 367 G CA 0.134 45.241 45.100 0.011 0.000 0.941 367 G HN 0.976 nan 8.290 nan 0.000 0.554 368 D N -0.874 119.536 120.400 0.016 0.000 2.346 368 D HA 0.205 4.845 4.640 -0.000 0.000 0.236 368 D C 1.688 178.007 176.300 0.032 0.000 1.259 368 D CA -0.298 53.710 54.000 0.014 0.000 0.898 368 D CB 0.628 41.438 40.800 0.016 0.000 1.178 368 D HN 0.337 nan 8.370 nan 0.000 0.457 369 L N 0.863 122.100 121.223 0.022 0.000 2.291 369 L HA -0.093 4.247 4.340 -0.000 0.000 0.214 369 L C 1.676 178.677 176.870 0.218 0.000 1.120 369 L CA 1.545 56.419 54.840 0.058 0.000 0.799 369 L CB -0.316 41.683 42.059 -0.101 0.000 0.925 369 L HN 0.281 nan 8.230 nan 0.000 0.446 370 E N -1.034 119.268 120.200 0.170 0.000 2.347 370 E HA -0.052 4.298 4.350 -0.000 0.000 0.196 370 E C 2.067 178.728 176.600 0.103 0.000 1.008 370 E CA 0.839 57.291 56.400 0.087 0.000 0.852 370 E CB 0.057 29.701 29.700 -0.094 0.000 0.783 370 E HN 0.492 nan 8.360 nan 0.000 0.505 371 I N -0.169 120.456 120.570 0.093 0.000 2.729 371 I HA -0.126 4.044 4.170 -0.000 0.000 0.256 371 I C 2.123 178.296 176.117 0.093 0.000 1.115 371 I CA 1.194 62.542 61.300 0.080 0.000 1.446 371 I CB -0.271 37.759 38.000 0.050 0.000 1.176 371 I HN 0.150 nan 8.210 nan 0.000 0.446 372 T N -0.686 113.923 114.554 0.091 0.000 2.929 372 T HA -0.015 4.335 4.350 -0.000 0.000 0.271 372 T C 0.817 175.595 174.700 0.129 0.000 1.085 372 T CA 0.817 62.970 62.100 0.088 0.000 1.125 372 T CB -0.123 68.786 68.868 0.069 0.000 0.874 372 T HN 0.073 nan 8.240 nan 0.000 0.494 373 M N 0.438 120.147 119.600 0.181 0.000 2.716 373 M HA 0.370 4.850 4.480 -0.000 0.000 0.307 373 M C -0.690 175.776 176.300 0.278 0.000 1.223 373 M CA -1.038 54.404 55.300 0.237 0.000 0.871 373 M CB 1.706 34.477 32.600 0.284 0.000 1.739 373 M HN -0.007 nan 8.290 nan 0.000 0.475 374 H N 1.172 120.362 119.070 0.201 0.000 3.232 374 H HA 0.140 4.696 4.556 -0.000 0.000 0.254 374 H C -1.197 174.274 175.328 0.239 0.000 1.213 374 H CA 0.446 56.624 56.048 0.217 0.000 1.503 374 H CB -0.483 29.412 29.762 0.220 0.000 1.563 374 H HN 0.418 nan 8.280 nan 0.000 0.490 375 H N 5.863 124.828 119.070 -0.174 0.000 2.489 375 H HA 0.417 4.973 4.556 -0.000 0.000 0.322 375 H C -1.099 174.051 175.328 -0.298 0.000 1.091 375 H CA -0.476 55.326 56.048 -0.411 0.000 1.291 375 H CB -0.060 29.465 29.762 -0.394 0.000 1.436 375 H HN 0.523 nan 8.280 nan 0.000 0.480 376 F N 2.035 121.455 119.950 -0.884 0.000 2.741 376 F HA 0.361 4.888 4.527 -0.000 0.000 0.313 376 F C -1.730 173.771 175.800 -0.499 0.000 1.153 376 F CA -1.276 56.340 58.000 -0.639 0.000 0.931 376 F CB 1.199 39.894 39.000 -0.509 0.000 1.335 376 F HN 0.459 nan 8.300 nan 0.000 0.460 377 N N 1.167 119.796 118.700 -0.119 0.000 2.372 377 N HA 0.452 5.192 4.740 -0.000 0.000 0.285 377 N C -1.977 173.476 175.510 -0.095 0.000 1.008 377 N CA -0.131 52.730 53.050 -0.315 0.000 0.880 377 N CB 1.907 40.077 38.487 -0.529 0.000 1.239 377 N HN 0.954 nan 8.380 nan 0.000 0.484 378 c N 4.031 122.509 118.600 -0.204 0.000 2.396 378 c HA 0.521 5.091 4.570 -0.000 0.000 0.321 378 c C 0.513 174.556 174.090 -0.079 0.000 1.233 378 c CA -0.340 55.911 56.329 -0.130 0.000 1.440 378 c CB -0.309 41.971 42.510 -0.383 0.000 2.110 378 c HN 1.004 nan 8.230 nan 0.000 0.473 379 R N 3.421 123.929 120.500 0.014 0.000 3.741 379 R HA -0.163 4.177 4.340 -0.000 0.000 0.292 379 R C 1.195 177.459 176.300 -0.060 0.000 1.176 379 R CA 1.872 57.990 56.100 0.031 0.000 0.794 379 R CB -1.790 28.527 30.300 0.030 0.000 1.213 379 R HN 2.221 nan 8.270 nan 0.000 0.494 380 G N -2.133 106.498 108.800 -0.281 0.000 2.217 380 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.246 380 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.246 380 G C -0.169 174.343 174.900 -0.647 0.000 0.990 380 G CA 0.227 44.985 45.100 -0.569 0.000 0.627 380 G HN 0.318 nan 8.290 nan 0.000 0.522 381 E N 0.012 119.998 120.200 -0.358 0.000 2.301 381 E HA 0.546 4.896 4.350 -0.000 0.000 0.275 381 E C -0.488 175.945 176.600 -0.279 0.000 1.030 381 E CA -0.584 55.691 56.400 -0.208 0.000 0.852 381 E CB 0.602 30.348 29.700 0.076 0.000 1.060 381 E HN 0.215 nan 8.360 nan 0.000 0.401 382 F N 2.257 122.139 119.950 -0.114 0.000 2.390 382 F HA 0.278 4.805 4.527 -0.000 0.000 0.361 382 F C 0.210 175.928 175.800 -0.136 0.000 1.124 382 F CA -0.410 57.527 58.000 -0.104 0.000 1.149 382 F CB 0.253 39.283 39.000 0.050 0.000 1.160 382 F HN 0.275 nan 8.300 nan 0.000 0.501 383 F N 2.832 122.460 119.950 -0.536 0.000 2.404 383 F HA 0.399 4.925 4.527 -0.000 0.000 0.339 383 F C -0.543 174.923 175.800 -0.557 0.000 1.105 383 F CA -0.836 56.805 58.000 -0.598 0.000 1.087 383 F CB 0.933 39.206 39.000 -1.211 0.000 1.143 383 F HN 0.303 nan 8.300 nan 0.000 0.491 384 Y N 2.809 123.097 120.300 -0.020 0.000 2.447 384 Y HA 0.370 4.920 4.550 -0.000 0.000 0.325 384 Y C -0.208 175.759 175.900 0.110 0.000 0.976 384 Y CA -0.771 57.375 58.100 0.078 0.000 1.280 384 Y CB 1.430 39.932 38.460 0.071 0.000 1.104 384 Y HN 0.513 nan 8.280 nan 0.000 0.486 385 c N 4.458 123.231 118.600 0.288 0.000 2.341 385 c HA 0.376 4.946 4.570 -0.000 0.000 0.338 385 c C 0.091 174.347 174.090 0.276 0.000 1.257 385 c CA -0.760 55.758 56.329 0.315 0.000 1.883 385 c CB -0.022 42.756 42.510 0.447 0.000 2.334 385 c HN 0.816 nan 8.230 nan 0.000 0.524 386 N N 2.470 121.293 118.700 0.205 0.000 2.402 386 N HA 0.111 4.851 4.740 -0.000 0.000 0.252 386 N C 0.622 176.219 175.510 0.145 0.000 1.118 386 N CA 0.165 53.313 53.050 0.165 0.000 0.945 386 N CB 1.011 39.573 38.487 0.125 0.000 1.147 386 N HN 0.825 nan 8.380 nan 0.000 0.495 387 T N 0.033 114.688 114.554 0.167 0.000 3.284 387 T HA 0.110 4.460 4.350 -0.000 0.000 0.249 387 T C 1.245 176.076 174.700 0.219 0.000 0.944 387 T CA -0.398 61.800 62.100 0.162 0.000 0.919 387 T CB -0.225 68.783 68.868 0.234 0.000 1.089 387 T HN 0.237 nan 8.240 nan 0.000 0.576 388 T N 2.830 117.478 114.554 0.156 0.000 2.701 388 T HA -0.131 4.219 4.350 -0.000 0.000 0.263 388 T C 1.941 176.732 174.700 0.152 0.000 1.040 388 T CA 1.621 63.814 62.100 0.156 0.000 1.147 388 T CB -0.181 68.752 68.868 0.108 0.000 0.865 388 T HN 0.774 nan 8.240 nan 0.000 0.426 389 Q N 0.677 120.531 119.800 0.090 0.000 2.444 389 Q HA 0.192 4.532 4.340 -0.000 0.000 0.206 389 Q C 1.837 177.843 176.000 0.009 0.000 0.948 389 Q CA 0.263 56.101 55.803 0.059 0.000 0.946 389 Q CB -0.260 28.498 28.738 0.033 0.000 1.027 389 Q HN 0.318 nan 8.270 nan 0.000 0.513 390 L N -0.331 120.874 121.223 -0.029 0.000 2.270 390 L HA 0.217 4.557 4.340 -0.000 0.000 0.210 390 L C -0.049 176.653 176.870 -0.281 0.000 1.104 390 L CA 1.007 55.682 54.840 -0.276 0.000 0.804 390 L CB 0.289 42.075 42.059 -0.453 0.000 0.937 390 L HN 0.136 nan 8.230 nan 0.000 0.450 391 F N 0.311 120.300 119.950 0.064 0.000 2.438 391 F HA 0.364 4.890 4.527 -0.000 0.000 0.315 391 F C 0.305 176.163 175.800 0.097 0.000 1.258 391 F CA -0.840 57.182 58.000 0.036 0.000 1.180 391 F CB -0.234 38.733 39.000 -0.055 0.000 1.412 391 F HN -0.076 nan 8.300 nan 0.000 0.544 392 N N 1.738 120.556 118.700 0.196 0.000 2.420 392 N HA 0.085 4.825 4.740 -0.000 0.000 0.249 392 N C 0.890 176.503 175.510 0.171 0.000 1.033 392 N CA 0.143 53.293 53.050 0.166 0.000 0.944 392 N CB 0.437 38.990 38.487 0.110 0.000 1.113 392 N HN 0.355 nan 8.380 nan 0.000 0.502 393 N N 1.853 120.667 118.700 0.190 0.000 2.364 393 N HA -0.117 4.623 4.740 -0.000 0.000 0.183 393 N C 0.790 176.369 175.510 0.115 0.000 1.022 393 N CA 1.173 54.330 53.050 0.178 0.000 0.883 393 N CB 0.225 38.807 38.487 0.159 0.000 0.965 393 N HN 0.527 nan 8.380 nan 0.000 0.438 394 T N 0.609 115.219 114.554 0.092 0.000 2.732 394 T HA -0.082 4.268 4.350 -0.000 0.000 0.261 394 T C 2.180 176.914 174.700 0.056 0.000 1.040 394 T CA 0.626 62.765 62.100 0.065 0.000 1.145 394 T CB -0.440 68.461 68.868 0.055 0.000 0.866 394 T HN 0.313 nan 8.240 nan 0.000 0.427 395 c N 1.259 119.894 118.600 0.059 0.000 2.422 395 c HA 0.076 4.646 4.570 -0.000 0.000 0.279 395 c C 2.502 176.612 174.090 0.033 0.000 1.305 395 c CA 0.051 56.407 56.329 0.045 0.000 1.757 395 c CB -1.180 41.361 42.510 0.051 0.000 1.962 395 c HN 0.527 nan 8.230 nan 0.000 0.499 396 I N 0.436 121.034 120.570 0.047 0.000 2.761 396 I HA 0.117 4.287 4.170 -0.000 0.000 0.261 396 I C 1.510 177.647 176.117 0.034 0.000 1.198 396 I CA 0.870 62.189 61.300 0.032 0.000 1.482 396 I CB -1.184 36.860 38.000 0.074 0.000 1.100 396 I HN 0.331 nan 8.210 nan 0.000 0.445 405 E N 0.316 120.519 120.200 0.005 0.000 2.072 405 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 405 E C 1.566 178.170 176.600 0.006 0.000 0.985 405 E CA 1.509 57.911 56.400 0.004 0.000 0.801 405 E CB -0.151 29.550 29.700 0.001 0.000 0.750 405 E HN 0.602 nan 8.360 nan 0.000 0.452 406 T N -0.523 114.035 114.554 0.007 0.000 2.929 406 T HA -0.129 4.221 4.350 -0.000 0.000 0.271 406 T C 1.507 176.214 174.700 0.011 0.000 1.085 406 T CA 1.121 63.227 62.100 0.009 0.000 1.125 406 T CB -0.101 68.772 68.868 0.008 0.000 0.874 406 T HN 0.088 nan 8.240 nan 0.000 0.494 407 M N 0.191 119.799 119.600 0.014 0.000 2.486 407 M HA 0.164 4.644 4.480 -0.000 0.000 0.264 407 M C 1.838 178.150 176.300 0.020 0.000 1.125 407 M CA 0.680 55.991 55.300 0.019 0.000 1.144 407 M CB 0.034 32.647 32.600 0.023 0.000 1.353 407 M HN 0.133 nan 8.290 nan 0.000 0.466 408 K N 1.052 121.462 120.400 0.016 0.000 2.589 408 K HA 0.081 4.401 4.320 -0.000 0.000 0.192 408 K C 1.088 177.696 176.600 0.015 0.000 1.029 408 K CA 0.756 57.052 56.287 0.016 0.000 1.031 408 K CB -1.291 31.214 32.500 0.008 0.000 0.821 408 K HN 0.195 nan 8.250 nan 0.000 0.502 409 G N 0.688 109.496 108.800 0.014 0.000 3.262 409 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.222 409 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.222 409 G C 0.552 175.460 174.900 0.013 0.000 1.269 409 G CA 0.220 45.327 45.100 0.012 0.000 1.032 409 G HN 0.641 nan 8.290 nan 0.000 0.502 410 c N -0.522 118.088 118.600 0.017 0.000 3.098 410 c HA 0.359 4.929 4.570 -0.000 0.000 0.265 410 c C 1.037 175.139 174.090 0.020 0.000 1.572 410 c CA -1.215 55.125 56.329 0.019 0.000 1.788 410 c CB -1.354 41.170 42.510 0.024 0.000 2.982 410 c HN 0.368 nan 8.230 nan 0.000 0.532 411 N N 2.360 121.072 118.700 0.019 0.000 2.224 411 N HA 0.507 5.247 4.740 -0.000 0.000 0.265 411 N C 1.157 176.677 175.510 0.015 0.000 1.278 411 N CA 1.258 54.321 53.050 0.022 0.000 0.924 411 N CB -0.815 37.683 38.487 0.019 0.000 1.006 411 N HN 1.097 nan 8.380 nan 0.000 0.452 412 G N -2.037 106.771 108.800 0.014 0.000 2.947 412 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.251 412 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.251 412 G C -0.816 174.088 174.900 0.006 0.000 1.481 412 G CA 0.406 45.511 45.100 0.008 0.000 1.006 412 G HN 0.928 nan 8.290 nan 0.000 0.561 413 T N 1.885 116.439 114.554 -0.001 0.000 2.985 413 T HA 0.563 4.913 4.350 -0.000 0.000 0.315 413 T C 0.155 174.846 174.700 -0.015 0.000 1.001 413 T CA 0.171 62.266 62.100 -0.007 0.000 1.016 413 T CB 0.708 69.572 68.868 -0.006 0.000 0.993 413 T HN 1.075 nan 8.240 nan 0.000 0.454 414 I N 1.726 122.280 120.570 -0.026 0.000 2.312 414 I HA 0.557 4.727 4.170 -0.000 0.000 0.291 414 I C 0.376 176.471 176.117 -0.037 0.000 1.031 414 I CA -0.653 60.626 61.300 -0.035 0.000 1.293 414 I CB 0.756 38.726 38.000 -0.050 0.000 1.403 414 I HN 0.484 nan 8.210 nan 0.000 0.484 415 T N 5.575 120.120 114.554 -0.016 0.000 2.744 415 T HA 0.590 4.939 4.350 -0.000 0.000 0.291 415 T C -0.233 174.491 174.700 0.039 0.000 0.957 415 T CA -0.741 61.372 62.100 0.021 0.000 1.002 415 T CB 1.152 70.011 68.868 -0.015 0.000 0.919 415 T HN 0.554 nan 8.240 nan 0.000 0.468 416 L N 4.553 125.817 121.223 0.068 0.000 2.292 416 L HA 0.426 4.766 4.340 -0.000 0.000 0.284 416 L C -2.347 174.610 176.870 0.145 0.000 1.065 416 L CA -2.628 52.260 54.840 0.081 0.000 0.806 416 L CB 0.940 43.034 42.059 0.058 0.000 1.175 416 L HN 0.385 nan 8.230 nan 0.000 0.431 417 P HA 0.123 nan 4.420 nan 0.000 0.274 417 P C -0.673 176.721 177.300 0.157 0.000 1.291 417 P CA -0.184 62.998 63.100 0.136 0.000 0.815 417 P CB 0.387 32.144 31.700 0.094 0.000 0.897 418 c N 4.399 123.109 118.600 0.185 0.000 2.354 418 c HA 0.751 5.321 4.570 -0.000 0.000 0.381 418 c C 0.272 174.420 174.090 0.096 0.000 1.240 418 c CA -0.171 56.267 56.329 0.182 0.000 2.089 418 c CB 1.084 43.755 42.510 0.268 0.000 2.234 418 c HN 0.582 nan 8.230 nan 0.000 0.544 419 K N 0.446 120.871 120.400 0.043 0.000 2.557 419 K HA 0.583 4.903 4.320 -0.000 0.000 0.261 419 K C -1.813 174.701 176.600 -0.143 0.000 0.932 419 K CA -0.476 55.781 56.287 -0.050 0.000 0.829 419 K CB 0.756 33.249 32.500 -0.011 0.000 1.358 419 K HN 0.577 nan 8.250 nan 0.000 0.430 420 I N 3.390 123.799 120.570 -0.269 0.000 2.281 420 I HA 0.180 4.350 4.170 -0.000 0.000 0.293 420 I C -0.084 175.987 176.117 -0.077 0.000 1.085 420 I CA -0.604 60.511 61.300 -0.309 0.000 1.257 420 I CB 0.655 38.383 38.000 -0.454 0.000 1.430 420 I HN 0.438 nan 8.210 nan 0.000 0.489 421 K N 5.236 125.676 120.400 0.066 0.000 2.126 421 K HA 0.297 4.617 4.320 -0.000 0.000 0.257 421 K C 0.297 176.951 176.600 0.090 0.000 1.007 421 K CA -0.394 55.904 56.287 0.018 0.000 0.928 421 K CB 1.274 33.676 32.500 -0.162 0.000 1.013 421 K HN 0.541 nan 8.250 nan 0.000 0.473 422 Q N 0.507 120.333 119.800 0.044 0.000 2.245 422 Q HA 0.237 4.577 4.340 -0.000 0.000 0.236 422 Q C -0.089 175.959 176.000 0.081 0.000 0.842 422 Q CA 0.144 56.011 55.803 0.107 0.000 0.945 422 Q CB 0.795 29.582 28.738 0.083 0.000 1.122 422 Q HN 0.456 nan 8.270 nan 0.000 0.506 423 I N 3.367 123.935 120.570 -0.004 0.000 2.347 423 I HA 0.335 4.504 4.170 -0.000 0.000 0.283 423 I C -0.299 175.779 176.117 -0.066 0.000 1.058 423 I CA -0.721 60.557 61.300 -0.036 0.000 1.202 423 I CB 0.606 38.570 38.000 -0.060 0.000 1.386 423 I HN 0.117 nan 8.210 nan 0.000 0.475 424 I N 2.502 123.044 120.570 -0.046 0.000 2.797 424 I HA 0.547 4.717 4.170 -0.000 0.000 0.307 424 I C -0.692 175.410 176.117 -0.026 0.000 1.033 424 I CA -0.862 60.410 61.300 -0.047 0.000 1.071 424 I CB 1.899 39.808 38.000 -0.152 0.000 1.255 424 I HN 0.340 nan 8.210 nan 0.000 0.445 425 N N 4.939 123.635 118.700 -0.007 0.000 2.420 425 N HA 0.405 5.145 4.740 -0.000 0.000 0.249 425 N C -0.725 174.823 175.510 0.063 0.000 1.033 425 N CA -0.530 52.528 53.050 0.014 0.000 0.944 425 N CB 1.068 39.562 38.487 0.011 0.000 1.113 425 N HN 0.530 nan 8.380 nan 0.000 0.502 426 M N 2.219 121.851 119.600 0.053 0.000 2.260 426 M HA -0.050 4.430 4.480 -0.000 0.000 0.348 426 M C 1.109 177.448 176.300 0.066 0.000 1.342 426 M CA 0.389 55.721 55.300 0.055 0.000 1.040 426 M CB 0.473 33.063 32.600 -0.016 0.000 1.810 426 M HN 0.779 nan 8.290 nan 0.000 0.453 427 W N 2.060 123.379 121.300 0.033 0.000 2.704 427 W HA 0.007 4.667 4.660 -0.000 0.000 0.266 427 W C 0.928 177.438 176.519 -0.014 0.000 1.266 427 W CA 0.176 57.514 57.345 -0.012 0.000 1.377 427 W CB -0.643 28.784 29.460 -0.055 0.000 1.082 427 W HN 0.618 nan 8.180 nan 0.000 0.608 428 Q N 1.858 121.067 119.800 -0.986 0.000 2.077 428 Q HA 0.062 4.401 4.340 -0.000 0.000 0.206 428 Q C 1.538 177.364 176.000 -0.290 0.000 0.989 428 Q CA 2.568 57.843 55.803 -0.881 0.000 0.853 428 Q CB -0.676 27.605 28.738 -0.761 0.000 0.907 428 Q HN 0.407 nan 8.270 nan 0.000 0.418 429 G N -1.933 106.761 108.800 -0.178 0.000 2.871 429 G HA2 0.428 4.388 3.960 -0.000 0.000 0.282 429 G HA3 0.428 4.388 3.960 -0.000 0.000 0.282 429 G C -1.174 173.707 174.900 -0.031 0.000 1.212 429 G CA -0.570 44.489 45.100 -0.068 0.000 0.812 429 G HN -0.071 nan 8.290 nan 0.000 0.547 430 T N 0.008 114.551 114.554 -0.018 0.000 2.882 430 T HA 0.667 5.017 4.350 -0.000 0.000 0.287 430 T C 0.360 175.050 174.700 -0.016 0.000 0.992 430 T CA 0.954 63.049 62.100 -0.008 0.000 1.076 430 T CB 0.935 69.801 68.868 -0.003 0.000 0.961 430 T HN 1.995 nan 8.240 nan 0.000 0.490 431 G N 1.858 110.650 108.800 -0.012 0.000 2.357 431 G HA2 0.126 4.086 3.960 -0.000 0.000 0.643 431 G HA3 0.126 4.086 3.960 -0.000 0.000 0.643 431 G C -1.780 173.109 174.900 -0.018 0.000 1.358 431 G CA -1.028 44.061 45.100 -0.018 0.000 0.986 431 G HN 0.654 nan 8.290 nan 0.000 0.620 432 Q N -0.817 118.966 119.800 -0.028 0.000 2.297 432 Q HA 0.774 5.114 4.340 -0.000 0.000 0.268 432 Q C -0.031 175.937 176.000 -0.053 0.000 1.045 432 Q CA -0.475 55.308 55.803 -0.034 0.000 0.861 432 Q CB 2.318 31.033 28.738 -0.039 0.000 1.344 432 Q HN 1.414 nan 8.270 nan 0.000 0.452 433 A N 1.653 124.437 122.820 -0.061 0.000 2.498 433 A HA 0.756 5.075 4.320 -0.000 0.000 0.298 433 A C -1.410 176.068 177.584 -0.178 0.000 1.075 433 A CA -0.670 51.281 52.037 -0.142 0.000 0.714 433 A CB 1.755 20.674 19.000 -0.135 0.000 1.299 433 A HN 0.746 nan 8.150 nan 0.000 0.407 434 M N 1.732 121.148 119.600 -0.306 0.000 2.321 434 M HA 0.686 5.165 4.480 -0.000 0.000 0.315 434 M C -2.046 174.029 176.300 -0.376 0.000 1.052 434 M CA -0.394 54.779 55.300 -0.210 0.000 0.936 434 M CB 1.320 33.846 32.600 -0.123 0.000 1.639 434 M HN 0.746 nan 8.290 nan 0.000 0.433 435 Y N 1.619 121.917 120.300 -0.003 0.000 2.598 435 Y HA 0.747 5.297 4.550 -0.000 0.000 0.340 435 Y C 0.304 176.225 175.900 0.035 0.000 1.038 435 Y CA -0.918 57.208 58.100 0.043 0.000 1.100 435 Y CB 1.665 40.200 38.460 0.125 0.000 1.281 435 Y HN 0.749 nan 8.280 nan 0.000 0.488 436 A N 2.296 125.236 122.820 0.200 0.000 2.386 436 A HA 0.481 4.801 4.320 -0.000 0.000 0.248 436 A C -2.489 175.158 177.584 0.105 0.000 1.082 436 A CA -1.401 50.703 52.037 0.112 0.000 0.789 436 A CB -0.544 18.507 19.000 0.084 0.000 1.025 436 A HN 0.479 nan 8.150 nan 0.000 0.490 437 P HA 0.111 nan 4.420 nan 0.000 0.269 437 P C -2.376 174.945 177.300 0.035 0.000 1.205 437 P CA -0.396 62.728 63.100 0.040 0.000 0.780 437 P CB -0.456 31.258 31.700 0.023 0.000 0.858 438 P HA -0.003 nan 4.420 nan 0.000 0.266 438 P C -0.172 177.136 177.300 0.014 0.000 1.193 438 P CA 0.301 63.402 63.100 0.003 0.000 0.770 438 P CB -0.024 31.660 31.700 -0.027 0.000 0.836 439 I N -0.685 119.896 120.570 0.019 0.000 2.634 439 I HA 0.183 4.353 4.170 -0.000 0.000 0.284 439 I C 0.340 176.470 176.117 0.021 0.000 1.124 439 I CA -0.813 60.501 61.300 0.022 0.000 1.417 439 I CB 0.172 38.187 38.000 0.025 0.000 1.396 439 I HN 0.233 nan 8.210 nan 0.000 0.571 440 D N 3.883 124.295 120.400 0.020 0.000 2.361 440 D HA 0.503 5.143 4.640 -0.000 0.000 0.239 440 D C 0.515 176.828 176.300 0.022 0.000 1.200 440 D CA 0.437 54.448 54.000 0.019 0.000 0.915 440 D CB 0.610 41.420 40.800 0.018 0.000 1.170 440 D HN 1.214 nan 8.370 nan 0.000 0.444 441 G N -0.477 108.337 108.800 0.023 0.000 2.663 441 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.686 441 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.686 441 G C -0.611 174.306 174.900 0.028 0.000 1.288 441 G CA -0.466 44.648 45.100 0.024 0.000 0.836 441 G HN 0.784 nan 8.290 nan 0.000 0.584 442 K N 0.216 120.632 120.400 0.026 0.000 2.419 442 K HA 0.297 4.617 4.320 -0.000 0.000 0.282 442 K C 0.403 177.021 176.600 0.030 0.000 1.056 442 K CA -0.077 56.226 56.287 0.026 0.000 1.035 442 K CB -0.170 32.343 32.500 0.021 0.000 0.921 442 K HN 0.383 nan 8.250 nan 0.000 0.472 443 I N 4.834 125.432 120.570 0.046 0.000 2.313 443 I HA 0.115 4.284 4.170 -0.000 0.000 0.286 443 I C -0.327 175.824 176.117 0.057 0.000 1.091 443 I CA -0.631 60.714 61.300 0.076 0.000 1.216 443 I CB 0.614 38.704 38.000 0.150 0.000 1.434 443 I HN 0.636 nan 8.210 nan 0.000 0.487 444 N N 5.754 124.455 118.700 0.001 0.000 2.272 444 N HA 0.740 5.480 4.740 -0.000 0.000 0.305 444 N C -1.202 174.262 175.510 -0.076 0.000 1.103 444 N CA -0.464 52.558 53.050 -0.047 0.000 0.791 444 N CB 1.899 40.361 38.487 -0.041 0.000 1.356 444 N HN 0.620 nan 8.380 nan 0.000 0.486 445 c N 1.976 120.503 118.600 -0.121 0.000 2.817 445 c HA 0.612 5.182 4.570 -0.000 0.000 0.385 445 c C -0.530 173.468 174.090 -0.154 0.000 1.050 445 c CA -1.219 55.033 56.329 -0.128 0.000 1.245 445 c CB -0.505 41.920 42.510 -0.142 0.000 1.706 445 c HN 0.584 nan 8.230 nan 0.000 0.488 446 V N 3.406 123.247 119.914 -0.122 0.000 2.481 446 V HA 0.914 5.034 4.120 -0.000 0.000 0.286 446 V C -0.112 175.897 176.094 -0.141 0.000 1.042 446 V CA 0.559 62.781 62.300 -0.129 0.000 0.928 446 V CB 1.618 33.388 31.823 -0.088 0.000 0.986 446 V HN 1.124 nan 8.190 nan 0.000 0.462 447 S N 4.011 119.609 115.700 -0.170 0.000 2.745 447 S HA 0.604 5.074 4.470 -0.000 0.000 0.306 447 S C -0.933 173.587 174.600 -0.132 0.000 1.137 447 S CA -0.815 57.286 58.200 -0.165 0.000 0.900 447 S CB 1.599 64.657 63.200 -0.236 0.000 1.176 447 S HN 0.866 nan 8.310 nan 0.000 0.520 448 N N 1.566 120.201 118.700 -0.108 0.000 2.511 448 N HA 0.424 5.164 4.740 -0.000 0.000 0.249 448 N C -0.992 174.471 175.510 -0.078 0.000 0.971 448 N CA -0.288 52.714 53.050 -0.080 0.000 0.938 448 N CB 0.391 38.843 38.487 -0.057 0.000 1.131 448 N HN 0.488 nan 8.380 nan 0.000 0.505 449 I N 1.662 122.187 120.570 -0.074 0.000 2.574 449 I HA -0.033 4.137 4.170 -0.000 0.000 0.291 449 I C 1.390 177.497 176.117 -0.017 0.000 1.131 449 I CA 0.336 61.609 61.300 -0.045 0.000 1.352 449 I CB -0.070 37.926 38.000 -0.006 0.000 1.431 449 I HN 0.528 nan 8.210 nan 0.000 0.543 450 T N 0.990 115.515 114.554 -0.048 0.000 3.010 450 T HA 0.371 4.721 4.350 -0.000 0.000 0.257 450 T C 0.559 175.163 174.700 -0.159 0.000 1.020 450 T CA -0.041 61.993 62.100 -0.111 0.000 0.938 450 T CB 0.619 69.420 68.868 -0.112 0.000 1.049 450 T HN 0.656 nan 8.240 nan 0.000 0.522 451 G N 0.531 109.299 108.800 -0.053 0.000 2.673 451 G HA2 0.620 4.580 3.960 -0.000 0.000 0.292 451 G HA3 0.620 4.580 3.960 -0.000 0.000 0.292 451 G C -1.873 173.060 174.900 0.055 0.000 1.450 451 G CA -0.973 44.119 45.100 -0.012 0.000 0.837 451 G HN 0.346 nan 8.290 nan 0.000 0.505 452 I N 0.462 121.081 120.570 0.081 0.000 2.608 452 I HA 0.450 4.620 4.170 -0.000 0.000 0.295 452 I C -0.551 175.635 176.117 0.114 0.000 1.049 452 I CA -0.885 60.493 61.300 0.131 0.000 1.063 452 I CB 2.375 40.486 38.000 0.184 0.000 1.248 452 I HN 0.131 nan 8.210 nan 0.000 0.424 453 L N 6.427 127.717 121.223 0.111 0.000 2.296 453 L HA 0.597 4.937 4.340 -0.000 0.000 0.286 453 L C -0.733 176.193 176.870 0.093 0.000 1.023 453 L CA -0.437 54.460 54.840 0.094 0.000 0.812 453 L CB 1.312 43.412 42.059 0.069 0.000 1.223 453 L HN 0.382 nan 8.230 nan 0.000 0.421 454 L N 2.409 123.699 121.223 0.112 0.000 2.354 454 L HA 0.661 5.001 4.340 -0.000 0.000 0.264 454 L C -0.432 176.515 176.870 0.128 0.000 1.008 454 L CA -0.445 54.482 54.840 0.145 0.000 0.819 454 L CB 2.670 44.871 42.059 0.237 0.000 1.339 454 L HN 0.465 nan 8.230 nan 0.000 0.420 455 T N 1.387 116.001 114.554 0.101 0.000 2.848 455 T HA 0.398 4.748 4.350 -0.000 0.000 0.285 455 T C -0.603 174.058 174.700 -0.064 0.000 0.995 455 T CA -0.535 61.579 62.100 0.022 0.000 0.970 455 T CB 1.919 70.779 68.868 -0.014 0.000 0.976 455 T HN 0.444 nan 8.240 nan 0.000 0.441 456 R N 1.954 122.348 120.500 -0.177 0.000 2.404 456 R HA 0.361 4.701 4.340 -0.000 0.000 0.291 456 R C -0.923 175.165 176.300 -0.353 0.000 1.025 456 R CA -0.577 55.226 56.100 -0.495 0.000 0.991 456 R CB 0.531 30.450 30.300 -0.635 0.000 1.053 456 R HN 0.473 nan 8.270 nan 0.000 0.479 457 D N 1.526 121.683 120.400 -0.404 0.000 2.304 457 D HA 0.332 4.972 4.640 -0.000 0.000 0.250 457 D C -0.276 175.885 176.300 -0.231 0.000 1.107 457 D CA 0.367 54.213 54.000 -0.257 0.000 0.885 457 D CB 1.812 42.477 40.800 -0.226 0.000 1.192 457 D HN 0.678 nan 8.370 nan 0.000 0.436 458 G N -0.773 107.936 108.800 -0.152 0.000 2.591 458 G HA2 0.603 4.563 3.960 -0.000 0.000 0.306 458 G HA3 0.603 4.563 3.960 -0.000 0.000 0.306 458 G C 0.301 175.150 174.900 -0.084 0.000 1.334 458 G CA -0.231 44.799 45.100 -0.117 0.000 0.981 458 G HN 0.573 nan 8.290 nan 0.000 0.491 459 G N -0.127 108.632 108.800 -0.070 0.000 4.460 459 G HA2 0.477 4.437 3.960 -0.000 0.000 0.182 459 G HA3 0.477 4.437 3.960 -0.000 0.000 0.182 459 G C 0.260 175.134 174.900 -0.044 0.000 1.512 459 G CA 0.624 45.692 45.100 -0.052 0.000 0.856 459 G HN 1.814 nan 8.290 nan 0.000 0.289 460 A N 1.011 123.801 122.820 -0.049 0.000 2.303 460 A HA 0.617 4.937 4.320 -0.000 0.000 0.320 460 A C 0.842 178.403 177.584 -0.039 0.000 1.192 460 A CA 0.340 52.354 52.037 -0.039 0.000 0.821 460 A CB 0.895 19.873 19.000 -0.037 0.000 1.188 460 A HN 0.677 nan 8.150 nan 0.000 0.492 461 N N 2.007 120.690 118.700 -0.027 0.000 2.457 461 N HA -0.109 4.631 4.740 -0.000 0.000 0.180 461 N C 0.184 175.683 175.510 -0.020 0.000 1.050 461 N CA 0.621 53.658 53.050 -0.021 0.000 0.906 461 N CB -0.195 38.284 38.487 -0.012 0.000 0.968 461 N HN 0.506 nan 8.380 nan 0.000 0.445 462 N N 0.126 118.814 118.700 -0.021 0.000 2.819 462 N HA 0.053 4.793 4.740 -0.000 0.000 0.284 462 N C -0.018 175.477 175.510 -0.024 0.000 1.196 462 N CA 0.192 53.231 53.050 -0.018 0.000 1.114 462 N CB -0.171 38.306 38.487 -0.016 0.000 1.437 462 N HN 0.340 nan 8.380 nan 0.000 0.518 463 T N -0.989 113.550 114.554 -0.024 0.000 3.491 463 T HA 0.055 4.405 4.350 -0.000 0.000 0.284 463 T C 0.432 175.118 174.700 -0.024 0.000 0.905 463 T CA 0.829 62.911 62.100 -0.030 0.000 1.017 463 T CB -0.468 68.370 68.868 -0.049 0.000 1.202 463 T HN 0.232 nan 8.240 nan 0.000 0.518 464 S N 1.141 116.830 115.700 -0.018 0.000 2.981 464 S HA -0.183 4.286 4.470 -0.000 0.000 0.274 464 S C -0.173 174.423 174.600 -0.007 0.000 1.297 464 S CA 1.667 59.864 58.200 -0.006 0.000 1.266 464 S CB -2.040 61.159 63.200 -0.002 0.000 1.542 464 S HN 1.169 nan 8.310 nan 0.000 0.674 465 N N 0.201 118.885 118.700 -0.027 0.000 2.336 465 N HA 0.540 5.280 4.740 -0.000 0.000 0.290 465 N C -1.638 173.820 175.510 -0.086 0.000 1.058 465 N CA -0.936 52.092 53.050 -0.036 0.000 0.865 465 N CB 1.055 39.524 38.487 -0.030 0.000 1.581 465 N HN -0.092 nan 8.380 nan 0.000 0.480 466 E N 1.039 121.175 120.200 -0.106 0.000 2.283 466 E HA 0.311 4.661 4.350 -0.000 0.000 0.278 466 E C -0.440 175.986 176.600 -0.290 0.000 1.027 466 E CA -0.265 55.973 56.400 -0.269 0.000 0.843 466 E CB 1.340 30.810 29.700 -0.383 0.000 1.062 466 E HN 0.612 nan 8.360 nan 0.000 0.401 467 T N 3.420 117.704 114.554 -0.450 0.000 2.794 467 T HA 0.521 4.871 4.350 -0.000 0.000 0.280 467 T C -0.377 173.978 174.700 -0.575 0.000 0.987 467 T CA -0.385 61.509 62.100 -0.343 0.000 0.993 467 T CB 0.176 68.915 68.868 -0.216 0.000 0.939 467 T HN 0.175 nan 8.240 nan 0.000 0.449 468 F N 1.810 121.589 119.950 -0.285 0.000 2.538 468 F HA 0.699 5.226 4.527 -0.000 0.000 0.325 468 F C 0.731 176.506 175.800 -0.042 0.000 1.066 468 F CA -1.234 56.652 58.000 -0.189 0.000 0.946 468 F CB 1.890 40.748 39.000 -0.238 0.000 1.199 468 F HN 0.195 nan 8.300 nan 0.000 0.473 469 R N 1.267 121.846 120.500 0.132 0.000 2.621 469 R HA 0.388 4.728 4.340 -0.000 0.000 0.284 469 R C -3.000 173.278 176.300 -0.036 0.000 0.998 469 R CA -2.211 53.900 56.100 0.018 0.000 0.895 469 R CB 1.872 32.160 30.300 -0.020 0.000 1.195 469 R HN 0.197 nan 8.270 nan 0.000 0.450 470 P HA 0.008 nan 4.420 nan 0.000 0.261 470 P C -0.340 176.943 177.300 -0.029 0.000 1.203 470 P CA 0.391 63.394 63.100 -0.163 0.000 0.767 470 P CB 0.850 32.400 31.700 -0.251 0.000 0.785 471 G N 1.724 110.532 108.800 0.014 0.000 3.356 471 G HA2 0.681 4.641 3.960 -0.000 0.000 0.178 471 G HA3 0.681 4.641 3.960 -0.000 0.000 0.178 471 G C 0.285 175.205 174.900 0.033 0.000 1.130 471 G CA -0.116 44.999 45.100 0.024 0.000 0.800 471 G HN 0.698 nan 8.290 nan 0.000 0.669 472 G N -1.490 107.325 108.800 0.026 0.000 3.035 472 G HA2 0.326 4.286 3.960 -0.000 0.000 0.242 472 G HA3 0.326 4.286 3.960 -0.000 0.000 0.242 472 G C 1.595 176.497 174.900 0.004 0.000 1.524 472 G CA 1.719 46.828 45.100 0.014 0.000 1.038 472 G HN 2.534 nan 8.290 nan 0.000 0.561 473 G N -0.203 108.594 108.800 -0.004 0.000 2.336 473 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.233 473 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.233 473 G C 0.320 175.214 174.900 -0.011 0.000 1.053 473 G CA 1.169 46.271 45.100 0.002 0.000 0.625 473 G HN 2.033 nan 8.290 nan 0.000 0.511 474 N N 0.864 119.548 118.700 -0.027 0.000 2.426 474 N HA 0.551 5.291 4.740 -0.000 0.000 0.257 474 N C 1.229 176.654 175.510 -0.143 0.000 1.002 474 N CA -0.633 52.395 53.050 -0.036 0.000 0.942 474 N CB 0.890 39.379 38.487 0.003 0.000 1.112 474 N HN 0.031 nan 8.380 nan 0.000 0.499 475 I N 3.559 124.000 120.570 -0.215 0.000 2.493 475 I HA -0.149 4.021 4.170 -0.000 0.000 0.254 475 I C 1.937 177.617 176.117 -0.728 0.000 1.160 475 I CA 1.022 62.006 61.300 -0.527 0.000 1.445 475 I CB -0.116 37.492 38.000 -0.653 0.000 1.086 475 I HN 0.606 nan 8.210 nan 0.000 0.433 476 K N 0.277 120.480 120.400 -0.329 0.000 2.089 476 K HA -0.242 4.078 4.320 -0.000 0.000 0.210 476 K C 1.619 178.075 176.600 -0.240 0.000 1.048 476 K CA 1.769 57.939 56.287 -0.195 0.000 0.926 476 K CB -0.324 32.213 32.500 0.061 0.000 0.714 476 K HN 0.327 nan 8.250 nan 0.000 0.448 477 D N 0.527 120.828 120.400 -0.164 0.000 2.221 477 D HA -0.126 4.514 4.640 -0.000 0.000 0.204 477 D C 1.473 177.669 176.300 -0.173 0.000 0.982 477 D CA 0.946 54.913 54.000 -0.054 0.000 0.857 477 D CB -0.322 40.514 40.800 0.060 0.000 0.934 477 D HN 0.176 nan 8.370 nan 0.000 0.475 478 N N -0.009 118.423 118.700 -0.446 0.000 2.166 478 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 478 N C 1.650 177.034 175.510 -0.210 0.000 1.019 478 N CA 0.800 53.557 53.050 -0.487 0.000 0.856 478 N CB -0.457 37.462 38.487 -0.947 0.000 0.993 478 N HN 0.486 nan 8.380 nan 0.000 0.426 479 W N 0.903 122.185 121.300 -0.029 0.000 2.476 479 W HA 0.105 4.765 4.660 -0.000 0.000 0.281 479 W C 2.151 178.651 176.519 -0.033 0.000 1.230 479 W CA -0.457 56.864 57.345 -0.039 0.000 1.287 479 W CB -0.063 29.357 29.460 -0.066 0.000 1.108 479 W HN -0.043 nan 8.180 nan 0.000 0.567 480 R N 0.914 121.483 120.500 0.114 0.000 2.096 480 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 480 R C 2.294 178.607 176.300 0.021 0.000 1.127 480 R CA 1.801 57.896 56.100 -0.009 0.000 0.968 480 R CB -0.882 29.305 30.300 -0.189 0.000 0.861 480 R HN 0.144 nan 8.270 nan 0.000 0.440 481 S N 0.386 116.108 115.700 0.037 0.000 2.595 481 S HA -0.043 4.427 4.470 -0.000 0.000 0.235 481 S C 1.209 175.984 174.600 0.290 0.000 0.974 481 S CA 0.800 59.039 58.200 0.065 0.000 0.942 481 S CB 0.112 63.365 63.200 0.087 0.000 0.766 481 S HN 0.236 nan 8.310 nan 0.000 0.536 482 E N 0.442 120.839 120.200 0.329 0.000 2.441 482 E HA 0.313 4.662 4.350 -0.000 0.000 0.212 482 E C 1.199 177.952 176.600 0.254 0.000 0.840 482 E CA 0.193 56.816 56.400 0.373 0.000 1.143 482 E CB 0.088 29.952 29.700 0.273 0.000 1.153 482 E HN 0.499 nan 8.360 nan 0.000 0.539 483 L N 1.673 123.000 121.223 0.174 0.000 2.700 483 L HA 0.122 4.462 4.340 -0.000 0.000 0.234 483 L C 1.824 178.751 176.870 0.094 0.000 1.156 483 L CA -0.141 54.765 54.840 0.110 0.000 0.946 483 L CB -0.355 41.709 42.059 0.008 0.000 1.216 483 L HN 0.123 nan 8.230 nan 0.000 0.493 484 Y N 0.851 121.168 120.300 0.029 0.000 2.224 484 Y HA -0.190 4.360 4.550 -0.000 0.000 0.289 484 Y C 2.094 177.986 175.900 -0.014 0.000 1.146 484 Y CA 1.029 59.094 58.100 -0.057 0.000 1.182 484 Y CB -0.684 37.675 38.460 -0.168 0.000 0.983 484 Y HN 0.190 nan 8.280 nan 0.000 0.524 485 K N -1.020 118.879 120.400 -0.835 0.000 2.417 485 K HA 0.165 4.484 4.320 -0.000 0.000 0.196 485 K C -1.093 175.010 176.600 -0.827 0.000 1.023 485 K CA -0.208 55.532 56.287 -0.913 0.000 1.122 485 K CB -0.286 31.542 32.500 -1.120 0.000 0.850 485 K HN 0.295 nan 8.250 nan 0.000 0.521 486 Y N 1.489 121.641 120.300 -0.247 0.000 2.528 486 Y HA 0.444 4.994 4.550 -0.000 0.000 0.335 486 Y C -0.355 175.629 175.900 0.139 0.000 1.093 486 Y CA -0.938 57.129 58.100 -0.054 0.000 1.134 486 Y CB 1.981 40.384 38.460 -0.094 0.000 1.253 486 Y HN -0.111 nan 8.280 nan 0.000 0.478 487 K N 0.918 121.505 120.400 0.312 0.000 2.579 487 K HA 0.483 4.803 4.320 -0.000 0.000 0.257 487 K C -2.411 174.232 176.600 0.071 0.000 0.950 487 K CA -0.485 55.919 56.287 0.194 0.000 0.862 487 K CB 1.519 34.121 32.500 0.171 0.000 1.317 487 K HN 0.501 nan 8.250 nan 0.000 0.436 488 V N 4.658 124.596 119.914 0.041 0.000 2.432 488 V HA 0.395 4.515 4.120 -0.000 0.000 0.275 488 V C 0.060 176.178 176.094 0.041 0.000 1.043 488 V CA -0.502 61.815 62.300 0.027 0.000 0.925 488 V CB 0.993 32.822 31.823 0.010 0.000 0.985 488 V HN 0.533 nan 8.190 nan 0.000 0.466 489 V N 2.667 122.594 119.914 0.023 0.000 3.001 489 V HA 0.677 4.797 4.120 -0.000 0.000 0.314 489 V C -0.668 175.494 176.094 0.113 0.000 1.099 489 V CA -0.891 61.429 62.300 0.033 0.000 0.989 489 V CB 1.891 33.601 31.823 -0.188 0.000 1.040 489 V HN 0.832 nan 8.190 nan 0.000 0.434 490 Q N 1.573 121.432 119.800 0.098 0.000 2.293 490 Q HA 0.596 4.936 4.340 -0.000 0.000 0.261 490 Q C -1.376 174.594 176.000 -0.050 0.000 0.960 490 Q CA -0.869 54.853 55.803 -0.135 0.000 0.882 490 Q CB 1.791 30.392 28.738 -0.227 0.000 1.275 490 Q HN 0.780 nan 8.270 nan 0.000 0.445 491 I N 4.468 124.967 120.570 -0.118 0.000 2.416 491 I HA 0.076 4.246 4.170 -0.000 0.000 0.288 491 I C 0.280 176.377 176.117 -0.034 0.000 1.051 491 I CA 0.538 61.839 61.300 0.001 0.000 1.375 491 I CB 0.839 38.837 38.000 -0.003 0.000 1.407 491 I HN 0.648 nan 8.210 nan 0.000 0.516 492 E N 0.000 120.212 120.200 0.020 0.000 2.725 492 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 492 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 492 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 492 E HN 0.000 nan 8.360 nan 0.000 0.440