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 1ibj_1_C DATA FIRST_RESID 85 DATA SEQUENCE ASVSTLLVNL DNKFDPFDAM STPLYQTATF KQPSAIENGP YDYTRSGNPT DATA SEQUENCE RDALESLLAK LDKADRAFCF TSGMAALSAV THLIKNGEEI VAGDDVYGGS DATA SEQUENCE DRLLSQVVPR SGVVVKRVNT TKLDEVAAAI GPQTKLVWLE SPTNPRQQIS DATA SEQUENCE DIRKISEMAH AQGALVLVDN SIMSPVLSRP LELGADIVMH SATKFIAGHS DATA SEQUENCE DVMAGVLAVK GEKLAKEVYF LQNSEGSGLA PFDCWLCLRG IKTMALRIEK DATA SEQUENCE QQENARKIAM YLSSHPRVKK VYYAGLPDHP GHHLHFSQAK GAGSVFSFIT DATA SEQUENCE GSVALSKHLV ETTKYFSIAV SFGSVKSLIS MPCFMSHASI PAEVREARGL DATA SEQUENCE TEDLVRISAG IEDVDDLISD LDIAFKTFPL 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 85 A HA 0.000 nan 4.320 nan 0.000 0.244 85 A C 0.000 177.578 177.584 -0.010 0.000 1.274 85 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 85 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 86 S N 0.579 116.273 115.700 -0.010 0.000 2.576 86 S HA 0.232 4.703 4.470 0.000 0.000 0.272 86 S C 1.879 176.471 174.600 -0.014 0.000 1.352 86 S CA 0.015 58.208 58.200 -0.011 0.000 1.021 86 S CB 1.109 64.304 63.200 -0.009 0.000 0.887 86 S HN 0.932 nan 8.310 nan 0.000 0.542 87 V N 2.595 122.500 119.914 -0.016 0.000 2.255 87 V HA -0.204 3.917 4.120 0.000 0.000 0.247 87 V C 2.355 178.438 176.094 -0.019 0.000 1.051 87 V CA 2.333 64.621 62.300 -0.020 0.000 1.018 87 V CB -1.322 30.487 31.823 -0.024 0.000 0.641 87 V HN 0.957 nan 8.190 nan 0.000 0.445 88 S N 0.162 115.852 115.700 -0.016 0.000 2.380 88 S HA -0.293 4.177 4.470 0.000 0.000 0.229 88 S C 1.934 176.525 174.600 -0.014 0.000 1.043 88 S CA 2.235 60.428 58.200 -0.013 0.000 1.038 88 S CB -0.813 62.382 63.200 -0.009 0.000 0.872 88 S HN 0.690 nan 8.310 nan 0.000 0.456 89 T N 2.042 116.588 114.554 -0.014 0.000 2.985 89 T HA 0.131 4.481 4.350 0.000 0.000 0.266 89 T C 1.673 176.363 174.700 -0.017 0.000 1.076 89 T CA 0.801 62.892 62.100 -0.014 0.000 1.135 89 T CB -0.276 68.585 68.868 -0.012 0.000 0.890 89 T HN 0.276 nan 8.240 nan 0.000 0.480 90 L N 0.860 122.071 121.223 -0.019 0.000 2.179 90 L HA 0.265 4.605 4.340 0.000 0.000 0.208 90 L C 1.873 178.727 176.870 -0.027 0.000 1.096 90 L CA 1.401 56.228 54.840 -0.022 0.000 0.779 90 L CB -0.621 41.425 42.059 -0.022 0.000 0.922 90 L HN 0.185 nan 8.230 nan 0.000 0.443 91 L N -0.506 120.700 121.223 -0.028 0.000 2.265 91 L HA -0.108 4.232 4.340 0.000 0.000 0.215 91 L C 2.106 178.954 176.870 -0.037 0.000 1.117 91 L CA 1.052 55.871 54.840 -0.034 0.000 0.782 91 L CB -0.565 41.475 42.059 -0.031 0.000 0.914 91 L HN 0.402 nan 8.230 nan 0.000 0.441 92 V N -3.614 116.281 119.914 -0.031 0.000 3.660 92 V HA 0.141 4.261 4.120 0.000 0.000 0.276 92 V C 0.682 176.758 176.094 -0.030 0.000 1.317 92 V CA -0.383 61.897 62.300 -0.033 0.000 1.097 92 V CB -1.123 30.684 31.823 -0.026 0.000 0.863 92 V HN 0.520 nan 8.190 nan 0.000 0.438 93 N N 1.296 119.980 118.700 -0.028 0.000 2.492 93 N HA 0.313 5.053 4.740 0.000 0.000 0.260 93 N C -0.868 174.624 175.510 -0.029 0.000 1.215 93 N CA -0.233 52.802 53.050 -0.026 0.000 0.923 93 N CB 1.011 39.484 38.487 -0.023 0.000 1.092 93 N HN 0.299 nan 8.380 nan 0.000 0.448 94 L N 0.993 122.198 121.223 -0.029 0.000 2.313 94 L HA 0.381 4.721 4.340 0.000 0.000 0.273 94 L C 0.289 177.133 176.870 -0.044 0.000 1.028 94 L CA 0.244 55.064 54.840 -0.033 0.000 0.871 94 L CB 0.545 42.586 42.059 -0.030 0.000 1.242 94 L HN 0.874 nan 8.230 nan 0.000 0.434 95 D N 2.382 122.758 120.400 -0.040 0.000 2.894 95 D HA 0.156 4.797 4.640 0.000 0.000 0.248 95 D C 0.087 176.344 176.300 -0.071 0.000 1.291 95 D CA -0.372 53.601 54.000 -0.046 0.000 0.840 95 D CB -0.315 40.469 40.800 -0.026 0.000 1.044 95 D HN 0.477 nan 8.370 nan 0.000 0.484 96 N N 0.978 119.595 118.700 -0.139 0.000 2.605 96 N HA 0.125 4.865 4.740 0.000 0.000 0.258 96 N C 1.068 176.353 175.510 -0.376 0.000 1.156 96 N CA -0.072 52.791 53.050 -0.312 0.000 1.008 96 N CB 1.722 39.894 38.487 -0.525 0.000 1.354 96 N HN 0.229 nan 8.380 nan 0.000 0.509 97 K N 1.176 121.464 120.400 -0.187 0.000 2.009 97 K HA -0.140 4.180 4.320 0.000 0.000 0.210 97 K C 1.593 178.114 176.600 -0.132 0.000 1.049 97 K CA 1.310 57.532 56.287 -0.109 0.000 0.929 97 K CB -0.384 32.114 32.500 -0.004 0.000 0.714 97 K HN 0.530 nan 8.250 nan 0.000 0.440 98 F N 0.857 120.803 119.950 -0.006 0.000 2.287 98 F HA -0.113 4.414 4.527 0.000 0.000 0.301 98 F C 0.411 176.197 175.800 -0.023 0.000 1.069 98 F CA 0.422 58.413 58.000 -0.014 0.000 1.372 98 F CB -0.902 38.085 39.000 -0.022 0.000 1.056 98 F HN -0.112 nan 8.300 nan 0.000 0.523 99 D N 3.205 123.238 120.400 -0.613 0.000 2.352 99 D HA 0.127 4.767 4.640 0.000 0.000 0.245 99 D C -1.235 174.923 176.300 -0.237 0.000 1.224 99 D CA -2.698 51.093 54.000 -0.347 0.000 0.879 99 D CB 0.900 41.419 40.800 -0.468 0.000 1.057 99 D HN 0.042 nan 8.370 nan 0.000 0.491 100 P HA -0.128 nan 4.420 nan 0.000 0.219 100 P C 0.778 177.870 177.300 -0.345 0.000 1.146 100 P CA 1.003 63.852 63.100 -0.419 0.000 0.808 100 P CB 0.002 31.313 31.700 -0.647 0.000 0.779 101 F N -0.271 119.685 119.950 0.010 0.000 2.695 101 F HA 0.174 4.702 4.527 0.001 0.000 0.303 101 F C 0.451 176.243 175.800 -0.013 0.000 1.091 101 F CA -0.618 57.384 58.000 0.003 0.000 1.300 101 F CB -0.310 38.699 39.000 0.014 0.000 1.071 101 F HN -0.203 nan 8.300 nan 0.000 0.578 102 D N 1.727 122.172 120.400 0.075 0.000 2.697 102 D HA -0.189 4.451 4.640 0.000 0.000 0.235 102 D C 0.546 176.879 176.300 0.056 0.000 1.167 102 D CA 0.634 54.649 54.000 0.024 0.000 0.656 102 D CB -0.899 39.913 40.800 0.020 0.000 1.025 102 D HN 0.329 nan 8.370 nan 0.000 0.419 103 A N 0.367 123.236 122.820 0.082 0.000 2.425 103 A HA 0.228 4.549 4.320 0.000 0.000 0.242 103 A C 1.692 179.311 177.584 0.058 0.000 1.077 103 A CA -0.099 51.991 52.037 0.088 0.000 0.781 103 A CB 0.430 19.503 19.000 0.122 0.000 1.020 103 A HN 0.204 nan 8.150 nan 0.000 0.494 104 M N 0.811 120.446 119.600 0.059 0.000 2.319 104 M HA -0.002 4.478 4.480 0.000 0.000 0.265 104 M C 1.199 177.533 176.300 0.057 0.000 1.068 104 M CA 1.088 56.413 55.300 0.042 0.000 1.118 104 M CB -1.063 31.559 32.600 0.036 0.000 1.395 104 M HN 0.778 nan 8.290 nan 0.000 0.435 105 S N 0.223 115.990 115.700 0.111 0.000 2.593 105 S HA 0.317 4.787 4.470 0.000 0.000 0.297 105 S C -0.175 174.560 174.600 0.226 0.000 1.112 105 S CA -0.566 57.734 58.200 0.167 0.000 1.043 105 S CB 1.389 64.769 63.200 0.300 0.000 1.054 105 S HN 0.245 nan 8.310 nan 0.000 0.516 106 T N 5.638 120.345 114.554 0.255 0.000 2.853 106 T HA 0.273 4.623 4.350 0.000 0.000 0.298 106 T C -2.454 172.521 174.700 0.459 0.000 0.978 106 T CA -0.321 61.967 62.100 0.313 0.000 1.152 106 T CB 0.357 69.401 68.868 0.293 0.000 0.914 106 T HN 0.496 nan 8.240 nan 0.000 0.539 107 P HA 0.115 nan 4.420 nan 0.000 0.265 107 P C -0.657 176.794 177.300 0.251 0.000 1.193 107 P CA -0.581 62.683 63.100 0.274 0.000 0.765 107 P CB 0.379 32.281 31.700 0.338 0.000 0.823 108 L N 5.200 126.421 121.223 -0.004 0.000 2.257 108 L HA 0.310 4.650 4.340 0.000 0.000 0.290 108 L C -1.079 175.716 176.870 -0.126 0.000 1.044 108 L CA -0.423 54.404 54.840 -0.021 0.000 0.810 108 L CB -0.362 41.552 42.059 -0.242 0.000 1.193 108 L HN 0.274 nan 8.230 nan 0.000 0.425 109 Y N 3.864 124.159 120.300 -0.009 0.000 2.636 109 Y HA 0.290 4.840 4.550 0.001 0.000 0.334 109 Y C 0.399 176.250 175.900 -0.081 0.000 1.286 109 Y CA -0.088 57.973 58.100 -0.065 0.000 1.688 109 Y CB 0.092 38.507 38.460 -0.076 0.000 1.662 109 Y HN 0.622 nan 8.280 nan 0.000 0.465 110 Q N 2.413 122.161 119.800 -0.086 0.000 2.678 110 Q HA 0.246 4.587 4.340 0.000 0.000 0.222 110 Q C -0.419 175.502 176.000 -0.131 0.000 1.281 110 Q CA 0.053 55.808 55.803 -0.080 0.000 0.994 110 Q CB 0.327 28.997 28.738 -0.114 0.000 1.452 110 Q HN 0.525 nan 8.270 nan 0.000 0.570 111 T N 0.196 114.663 114.554 -0.146 0.000 2.816 111 T HA 0.772 5.123 4.350 0.000 0.000 0.299 111 T C -0.365 174.203 174.700 -0.221 0.000 1.230 111 T CA 0.134 62.093 62.100 -0.234 0.000 1.007 111 T CB 1.221 69.836 68.868 -0.422 0.000 1.289 111 T HN 0.331 nan 8.240 nan 0.000 0.508 112 A N 1.037 123.731 122.820 -0.210 0.000 1.970 112 A HA 0.481 4.801 4.320 0.000 0.000 0.204 112 A C 0.945 178.491 177.584 -0.064 0.000 1.325 112 A CA 0.999 52.935 52.037 -0.168 0.000 0.767 112 A CB -0.354 18.572 19.000 -0.122 0.000 0.949 112 A HN 0.946 nan 8.150 nan 0.000 0.481 113 T N -2.514 112.007 114.554 -0.056 0.000 2.942 113 T HA 0.742 5.092 4.350 0.000 0.000 0.289 113 T C -0.790 173.824 174.700 -0.145 0.000 1.044 113 T CA -0.545 61.636 62.100 0.135 0.000 1.023 113 T CB 1.446 70.444 68.868 0.216 0.000 1.123 113 T HN 0.042 nan 8.240 nan 0.000 0.512 114 F N 0.034 120.063 119.950 0.132 0.000 2.577 114 F HA 0.557 5.084 4.527 0.001 0.000 0.318 114 F C 0.484 176.333 175.800 0.080 0.000 1.065 114 F CA -1.313 56.747 58.000 0.101 0.000 0.929 114 F CB 1.911 40.980 39.000 0.114 0.000 1.237 114 F HN 0.387 nan 8.300 nan 0.000 0.468 115 K N 1.819 122.360 120.400 0.236 0.000 2.270 115 K HA 0.271 4.591 4.320 0.000 0.000 0.276 115 K C -0.367 176.317 176.600 0.140 0.000 1.023 115 K CA -0.775 55.600 56.287 0.147 0.000 0.955 115 K CB 0.555 33.115 32.500 0.101 0.000 0.975 115 K HN 0.399 nan 8.250 nan 0.000 0.471 116 Q N 2.501 122.358 119.800 0.095 0.000 2.260 116 Q HA 0.123 4.463 4.340 0.000 0.000 0.242 116 Q C -1.395 174.636 176.000 0.051 0.000 0.932 116 Q CA -1.881 53.962 55.803 0.067 0.000 0.891 116 Q CB 0.407 29.172 28.738 0.046 0.000 1.222 116 Q HN 0.480 nan 8.270 nan 0.000 0.453 117 P HA -0.078 nan 4.420 nan 0.000 0.219 117 P C -0.015 177.299 177.300 0.023 0.000 1.150 117 P CA 0.870 63.988 63.100 0.030 0.000 0.814 117 P CB 0.619 32.331 31.700 0.021 0.000 0.787 118 S N -2.602 113.109 115.700 0.018 0.000 2.752 118 S HA 0.644 5.115 4.470 0.000 0.000 0.284 118 S C 0.932 175.539 174.600 0.012 0.000 1.189 118 S CA -0.150 58.058 58.200 0.014 0.000 0.835 118 S CB 0.872 64.078 63.200 0.009 0.000 1.192 118 S HN 0.017 nan 8.310 nan 0.000 0.506 119 A N 0.040 122.866 122.820 0.009 0.000 2.066 119 A HA 0.270 4.591 4.320 0.000 0.000 0.218 119 A C 1.587 179.173 177.584 0.004 0.000 1.157 119 A CA 1.111 53.152 52.037 0.007 0.000 0.670 119 A CB -0.938 18.065 19.000 0.005 0.000 0.804 119 A HN 0.744 nan 8.150 nan 0.000 0.453 120 I N -0.664 119.908 120.570 0.003 0.000 3.939 120 I HA 0.092 4.262 4.170 0.000 0.000 0.313 120 I C 0.638 176.754 176.117 -0.002 0.000 1.274 120 I CA 0.164 61.464 61.300 0.000 0.000 1.301 120 I CB 0.231 38.231 38.000 -0.000 0.000 1.105 120 I HN 0.433 nan 8.210 nan 0.000 0.427 121 E N 1.051 121.250 120.200 -0.001 0.000 2.288 121 E HA 0.409 4.760 4.350 0.000 0.000 0.268 121 E C -1.104 175.494 176.600 -0.004 0.000 0.885 121 E CA -0.842 55.555 56.400 -0.005 0.000 0.767 121 E CB 1.571 31.266 29.700 -0.008 0.000 1.220 121 E HN -0.072 nan 8.360 nan 0.000 0.427 122 N N 0.437 119.129 118.700 -0.013 0.000 2.379 122 N HA 0.443 5.183 4.740 0.000 0.000 0.260 122 N C -0.042 175.451 175.510 -0.029 0.000 1.254 122 N CA 0.024 53.064 53.050 -0.016 0.000 0.958 122 N CB 1.116 39.585 38.487 -0.031 0.000 1.208 122 N HN 0.674 nan 8.380 nan 0.000 0.532 123 G N -0.779 107.999 108.800 -0.037 0.000 2.753 123 G HA2 0.404 4.364 3.960 0.000 0.000 0.285 123 G HA3 0.404 4.364 3.960 0.000 0.000 0.285 123 G C -1.654 173.157 174.900 -0.148 0.000 1.344 123 G CA -0.839 44.228 45.100 -0.055 0.000 1.050 123 G HN 0.328 nan 8.290 nan 0.000 0.532 124 P HA 0.011 nan 4.420 nan 0.000 0.217 124 P C -0.538 176.306 177.300 -0.760 0.000 1.150 124 P CA 1.069 63.905 63.100 -0.441 0.000 0.832 124 P CB 0.035 31.504 31.700 -0.385 0.000 0.787 125 Y N -0.679 119.349 120.300 -0.453 0.000 2.485 125 Y HA 0.318 4.868 4.550 0.000 0.000 0.345 125 Y C 1.127 176.701 175.900 -0.543 0.000 0.998 125 Y CA -0.635 57.011 58.100 -0.757 0.000 1.059 125 Y CB 1.448 38.895 38.460 -1.688 0.000 1.234 125 Y HN -0.105 nan 8.280 nan 0.000 0.461 126 D N -0.341 119.998 120.400 -0.101 0.000 2.272 126 D HA 0.044 4.684 4.640 0.000 0.000 0.308 126 D C -0.805 175.852 176.300 0.595 0.000 1.104 126 D CA 0.411 54.556 54.000 0.242 0.000 0.939 126 D CB 0.445 41.316 40.800 0.119 0.000 1.733 126 D HN 0.348 nan 8.370 nan 0.000 0.517 127 Y N 0.606 121.089 120.300 0.306 0.000 2.470 127 Y HA 0.394 4.945 4.550 0.000 0.000 0.341 127 Y C 0.997 177.088 175.900 0.319 0.000 1.021 127 Y CA -0.735 57.546 58.100 0.302 0.000 1.025 127 Y CB 2.355 40.909 38.460 0.157 0.000 1.266 127 Y HN -0.235 nan 8.280 nan 0.000 0.448 128 T N 3.424 118.075 114.554 0.161 0.000 2.881 128 T HA -0.112 4.239 4.350 0.000 0.000 0.270 128 T C 1.937 176.655 174.700 0.029 0.000 1.068 128 T CA 1.511 63.690 62.100 0.132 0.000 1.131 128 T CB -0.042 68.846 68.868 0.033 0.000 0.871 128 T HN 0.563 nan 8.240 nan 0.000 0.479 129 R N 0.584 121.020 120.500 -0.107 0.000 2.193 129 R HA -0.035 4.305 4.340 0.000 0.000 0.229 129 R C 2.173 178.523 176.300 0.082 0.000 1.110 129 R CA 1.177 57.263 56.100 -0.023 0.000 0.988 129 R CB -0.031 30.255 30.300 -0.023 0.000 0.871 129 R HN 0.275 nan 8.270 nan 0.000 0.458 130 S N -1.301 114.503 115.700 0.173 0.000 2.404 130 S HA 0.212 4.682 4.470 0.000 0.000 0.223 130 S C 0.593 175.346 174.600 0.255 0.000 1.040 130 S CA 0.659 58.997 58.200 0.231 0.000 0.957 130 S CB 1.029 64.372 63.200 0.238 0.000 0.826 130 S HN 0.534 nan 8.310 nan 0.000 0.491 131 G N 1.132 110.052 108.800 0.200 0.000 2.616 131 G HA2 0.493 4.453 3.960 0.000 0.000 0.294 131 G HA3 0.493 4.453 3.960 0.000 0.000 0.294 131 G C -2.075 173.001 174.900 0.293 0.000 1.489 131 G CA -0.576 44.640 45.100 0.193 0.000 0.836 131 G HN 0.105 nan 8.290 nan 0.000 0.527 132 N N 1.667 120.512 118.700 0.241 0.000 2.371 132 N HA 0.391 5.131 4.740 0.000 0.000 0.280 132 N C -2.327 173.058 175.510 -0.209 0.000 1.084 132 N CA -1.501 51.565 53.050 0.027 0.000 0.892 132 N CB 3.241 41.802 38.487 0.125 0.000 1.653 132 N HN 0.037 nan 8.380 nan 0.000 0.480 133 P HA -0.101 nan 4.420 nan 0.000 0.216 133 P C 1.024 178.179 177.300 -0.241 0.000 1.154 133 P CA 1.873 64.473 63.100 -0.833 0.000 0.865 133 P CB 0.254 30.904 31.700 -1.751 0.000 0.789 134 T N -0.836 113.694 114.554 -0.041 0.000 2.737 134 T HA -0.130 4.220 4.350 0.000 0.000 0.265 134 T C 1.909 176.680 174.700 0.117 0.000 1.038 134 T CA 1.295 63.493 62.100 0.163 0.000 1.144 134 T CB -0.497 68.528 68.868 0.262 0.000 0.866 134 T HN 0.130 nan 8.240 nan 0.000 0.434 135 R N 1.075 121.622 120.500 0.077 0.000 2.096 135 R HA -0.113 4.228 4.340 0.000 0.000 0.235 135 R C 1.829 178.150 176.300 0.035 0.000 1.127 135 R CA 1.535 57.669 56.100 0.056 0.000 0.968 135 R CB -0.248 30.082 30.300 0.051 0.000 0.861 135 R HN 0.200 nan 8.270 nan 0.000 0.440 136 D N 0.277 120.701 120.400 0.040 0.000 2.144 136 D HA -0.118 4.522 4.640 0.000 0.000 0.199 136 D C 1.661 177.987 176.300 0.044 0.000 0.984 136 D CA 1.506 55.527 54.000 0.034 0.000 0.834 136 D CB -0.166 40.677 40.800 0.072 0.000 0.955 136 D HN 0.422 nan 8.370 nan 0.000 0.465 137 A N 0.303 123.177 122.820 0.090 0.000 1.969 137 A HA -0.103 4.217 4.320 0.000 0.000 0.218 137 A C 2.114 179.722 177.584 0.041 0.000 1.169 137 A CA 0.847 52.945 52.037 0.102 0.000 0.635 137 A CB -0.410 18.697 19.000 0.179 0.000 0.810 137 A HN 0.253 nan 8.150 nan 0.000 0.445 138 L N -0.235 121.005 121.223 0.028 0.000 2.102 138 L HA 0.015 4.356 4.340 0.000 0.000 0.202 138 L C 2.125 178.979 176.870 -0.026 0.000 1.076 138 L CA 2.041 56.879 54.840 -0.004 0.000 0.761 138 L CB -0.639 41.420 42.059 -0.000 0.000 0.921 138 L HN 0.449 nan 8.230 nan 0.000 0.444 139 E N -0.766 119.411 120.200 -0.039 0.000 2.130 139 E HA -0.260 4.090 4.350 0.000 0.000 0.196 139 E C 2.195 178.735 176.600 -0.101 0.000 0.998 139 E CA 1.500 57.847 56.400 -0.089 0.000 0.806 139 E CB -0.244 29.373 29.700 -0.139 0.000 0.738 139 E HN 0.579 nan 8.360 nan 0.000 0.459 140 S N 0.688 116.346 115.700 -0.071 0.000 2.406 140 S HA -0.113 4.357 4.470 0.000 0.000 0.228 140 S C 1.985 176.558 174.600 -0.045 0.000 1.020 140 S CA 0.565 58.728 58.200 -0.061 0.000 0.965 140 S CB -0.030 63.150 63.200 -0.033 0.000 0.798 140 S HN 0.205 nan 8.310 nan 0.000 0.488 141 L N 1.461 122.663 121.223 -0.035 0.000 2.056 141 L HA 0.227 4.568 4.340 0.000 0.000 0.207 141 L C 2.033 178.879 176.870 -0.040 0.000 1.078 141 L CA 1.626 56.445 54.840 -0.034 0.000 0.749 141 L CB -0.676 41.362 42.059 -0.034 0.000 0.901 141 L HN 0.373 nan 8.230 nan 0.000 0.433 142 L N -0.435 120.762 121.223 -0.044 0.000 2.275 142 L HA -0.123 4.217 4.340 0.000 0.000 0.215 142 L C 2.553 179.406 176.870 -0.028 0.000 1.119 142 L CA 0.890 55.706 54.840 -0.040 0.000 0.790 142 L CB -0.715 41.327 42.059 -0.030 0.000 0.919 142 L HN 0.422 nan 8.230 nan 0.000 0.443 143 A N -0.166 122.628 122.820 -0.045 0.000 1.898 143 A HA -0.145 4.175 4.320 0.000 0.000 0.214 143 A C 2.315 179.884 177.584 -0.025 0.000 1.183 143 A CA 1.104 53.116 52.037 -0.041 0.000 0.622 143 A CB -0.153 18.802 19.000 -0.074 0.000 0.824 143 A HN 0.238 nan 8.150 nan 0.000 0.444 144 K N -0.183 120.199 120.400 -0.030 0.000 2.026 144 K HA -0.005 4.315 4.320 0.000 0.000 0.208 144 K C 1.827 178.416 176.600 -0.018 0.000 1.048 144 K CA 1.329 57.602 56.287 -0.023 0.000 0.929 144 K CB -0.404 32.081 32.500 -0.025 0.000 0.713 144 K HN 0.419 nan 8.250 nan 0.000 0.439 145 L N 0.968 122.177 121.223 -0.024 0.000 2.081 145 L HA -0.251 4.090 4.340 0.000 0.000 0.212 145 L C 1.654 178.520 176.870 -0.007 0.000 1.080 145 L CA 1.192 56.016 54.840 -0.026 0.000 0.754 145 L CB -0.250 41.780 42.059 -0.048 0.000 0.893 145 L HN 0.267 nan 8.230 nan 0.000 0.433 146 D N -0.716 119.692 120.400 0.013 0.000 2.369 146 D HA -0.017 4.624 4.640 0.000 0.000 0.211 146 D C 0.204 176.522 176.300 0.029 0.000 1.077 146 D CA 0.075 54.101 54.000 0.044 0.000 0.842 146 D CB 0.479 41.335 40.800 0.093 0.000 0.947 146 D HN -0.018 nan 8.370 nan 0.000 0.509 147 K N 0.176 120.583 120.400 0.011 0.000 3.150 147 K HA -0.169 4.151 4.320 0.000 0.000 0.267 147 K C -0.377 176.231 176.600 0.013 0.000 1.028 147 K CA 0.357 56.648 56.287 0.007 0.000 0.753 147 K CB -2.077 30.427 32.500 0.007 0.000 1.288 147 K HN 0.253 nan 8.250 nan 0.000 0.473 148 A N -0.279 122.549 122.820 0.012 0.000 2.288 148 A HA 0.533 4.853 4.320 0.000 0.000 0.328 148 A C 1.099 178.686 177.584 0.005 0.000 1.123 148 A CA -0.478 51.571 52.037 0.020 0.000 0.861 148 A CB 0.647 19.667 19.000 0.032 0.000 1.272 148 A HN 0.128 nan 8.150 nan 0.000 0.490 149 D N -0.143 120.268 120.400 0.017 0.000 2.162 149 D HA 0.043 4.683 4.640 0.000 0.000 0.203 149 D C 0.363 176.648 176.300 -0.024 0.000 0.967 149 D CA 1.280 55.285 54.000 0.008 0.000 0.840 149 D CB 0.228 41.048 40.800 0.033 0.000 0.972 149 D HN 0.426 nan 8.370 nan 0.000 0.482 150 R N -0.949 119.529 120.500 -0.036 0.000 2.680 150 R HA 0.649 4.989 4.340 0.000 0.000 0.269 150 R C -1.439 174.685 176.300 -0.294 0.000 1.026 150 R CA -0.586 55.402 56.100 -0.188 0.000 0.889 150 R CB 2.501 32.690 30.300 -0.186 0.000 1.241 150 R HN -0.056 nan 8.270 nan 0.000 0.463 151 A N 2.101 124.615 122.820 -0.510 0.000 2.380 151 A HA 0.878 5.198 4.320 0.000 0.000 0.315 151 A C -1.396 175.724 177.584 -0.773 0.000 1.101 151 A CA -0.476 51.325 52.037 -0.392 0.000 0.771 151 A CB 0.931 19.835 19.000 -0.160 0.000 1.287 151 A HN 0.473 nan 8.150 nan 0.000 0.436 152 F N -0.036 119.966 119.950 0.086 0.000 2.565 152 F HA 0.519 5.046 4.527 0.000 0.000 0.313 152 F C -0.115 175.629 175.800 -0.094 0.000 1.091 152 F CA -0.616 57.372 58.000 -0.019 0.000 0.915 152 F CB 2.110 41.132 39.000 0.036 0.000 1.208 152 F HN 0.520 nan 8.300 nan 0.000 0.453 153 C N 3.164 122.377 119.300 -0.145 0.000 2.322 153 C HA 0.707 5.167 4.460 0.000 0.000 0.324 153 C C -0.512 174.231 174.990 -0.412 0.000 1.284 153 C CA -0.866 58.078 59.018 -0.124 0.000 1.606 153 C CB -0.307 27.403 27.740 -0.049 0.000 2.251 153 C HN 0.600 nan 8.230 nan 0.000 0.502 154 F N 0.560 120.565 119.950 0.091 0.000 2.556 154 F HA 0.383 4.910 4.527 0.000 0.000 0.327 154 F C 1.730 177.559 175.800 0.049 0.000 1.059 154 F CA -0.527 57.512 58.000 0.064 0.000 0.953 154 F CB 1.280 40.306 39.000 0.044 0.000 1.227 154 F HN 0.560 nan 8.300 nan 0.000 0.478 155 T N -0.470 114.214 114.554 0.216 0.000 2.869 155 T HA -0.053 4.297 4.350 0.000 0.000 0.270 155 T C 0.406 175.181 174.700 0.125 0.000 1.082 155 T CA 1.631 63.812 62.100 0.134 0.000 1.123 155 T CB -0.366 68.567 68.868 0.109 0.000 0.856 155 T HN 0.681 nan 8.240 nan 0.000 0.499 156 S N -2.764 113.028 115.700 0.153 0.000 2.636 156 S HA 0.603 5.073 4.470 0.000 0.000 0.268 156 S C 1.158 175.814 174.600 0.094 0.000 1.159 156 S CA -0.302 57.959 58.200 0.101 0.000 0.815 156 S CB 0.838 64.082 63.200 0.073 0.000 1.130 156 S HN 0.098 nan 8.310 nan 0.000 0.471 157 G N 0.729 109.559 108.800 0.050 0.000 2.433 157 G HA2 -0.095 3.865 3.960 0.000 0.000 0.216 157 G HA3 -0.095 3.865 3.960 0.000 0.000 0.216 157 G C 1.219 176.115 174.900 -0.007 0.000 1.186 157 G CA 1.190 46.301 45.100 0.017 0.000 0.779 157 G HN 0.530 nan 8.290 nan 0.000 0.543 158 M N 1.344 120.965 119.600 0.035 0.000 2.149 158 M HA -0.008 4.472 4.480 0.000 0.000 0.261 158 M C 2.961 179.236 176.300 -0.041 0.000 1.064 158 M CA 1.176 56.502 55.300 0.043 0.000 1.102 158 M CB -1.318 31.338 32.600 0.093 0.000 1.369 158 M HN 0.332 nan 8.290 nan 0.000 0.408 159 A N -0.127 122.674 122.820 -0.032 0.000 1.933 159 A HA 0.013 4.333 4.320 0.000 0.000 0.218 159 A C 2.422 179.790 177.584 -0.360 0.000 1.175 159 A CA 1.991 53.978 52.037 -0.083 0.000 0.628 159 A CB -0.815 18.230 19.000 0.075 0.000 0.814 159 A HN 0.483 nan 8.150 nan 0.000 0.444 160 A N -0.353 122.217 122.820 -0.416 0.000 1.898 160 A HA 0.019 4.340 4.320 0.000 0.000 0.216 160 A C 2.142 179.363 177.584 -0.604 0.000 1.181 160 A CA 1.425 52.971 52.037 -0.819 0.000 0.620 160 A CB -0.490 18.311 19.000 -0.332 0.000 0.819 160 A HN 0.465 nan 8.150 nan 0.000 0.442 161 L N -1.281 119.718 121.223 -0.374 0.000 2.131 161 L HA -0.076 4.265 4.340 0.000 0.000 0.206 161 L C 2.841 179.510 176.870 -0.336 0.000 1.087 161 L CA 1.188 55.803 54.840 -0.375 0.000 0.767 161 L CB -0.397 41.531 42.059 -0.218 0.000 0.917 161 L HN 0.423 nan 8.230 nan 0.000 0.441 162 S N -0.191 115.335 115.700 -0.290 0.000 2.356 162 S HA -0.178 4.292 4.470 0.000 0.000 0.223 162 S C 2.161 176.358 174.600 -0.671 0.000 1.032 162 S CA 1.322 59.309 58.200 -0.355 0.000 1.005 162 S CB -0.083 62.970 63.200 -0.244 0.000 0.867 162 S HN 0.451 nan 8.310 nan 0.000 0.449 163 A N 0.845 123.306 122.820 -0.598 0.000 1.883 163 A HA -0.056 4.264 4.320 0.000 0.000 0.217 163 A C 2.291 179.647 177.584 -0.381 0.000 1.186 163 A CA 1.841 53.569 52.037 -0.516 0.000 0.624 163 A CB -1.115 17.577 19.000 -0.512 0.000 0.822 163 A HN 0.417 nan 8.150 nan 0.000 0.444 164 V N -0.584 119.096 119.914 -0.390 0.000 2.282 164 V HA -0.291 3.829 4.120 0.000 0.000 0.249 164 V C 2.681 178.677 176.094 -0.164 0.000 1.057 164 V CA 2.583 64.721 62.300 -0.270 0.000 1.032 164 V CB -1.379 30.233 31.823 -0.352 0.000 0.645 164 V HN 0.603 nan 8.190 nan 0.000 0.447 165 T N -1.283 113.166 114.554 -0.175 0.000 2.802 165 T HA -0.221 4.129 4.350 0.000 0.000 0.269 165 T C 0.879 175.638 174.700 0.098 0.000 1.062 165 T CA 1.305 63.398 62.100 -0.012 0.000 1.133 165 T CB -0.535 68.338 68.868 0.009 0.000 0.852 165 T HN 0.712 nan 8.240 nan 0.000 0.485 166 H N -0.056 119.010 119.070 -0.008 0.000 2.640 166 H HA 0.329 4.885 4.556 0.000 0.000 0.220 166 H C 0.402 175.736 175.328 0.009 0.000 1.852 166 H CA -0.554 55.500 56.048 0.009 0.000 1.275 166 H CB 0.273 30.041 29.762 0.009 0.000 1.675 166 H HN 0.083 nan 8.280 nan 0.000 0.523 167 L N 0.598 121.890 121.223 0.115 0.000 3.503 167 L HA 0.228 4.568 4.340 0.000 0.000 0.327 167 L C -0.581 176.322 176.870 0.054 0.000 1.108 167 L CA 0.157 55.036 54.840 0.064 0.000 1.214 167 L CB 0.843 42.919 42.059 0.027 0.000 1.806 167 L HN 0.179 nan 8.230 nan 0.000 0.610 168 I N 0.942 121.554 120.570 0.069 0.000 2.331 168 I HA 0.244 4.414 4.170 0.000 0.000 0.292 168 I C 0.536 176.686 176.117 0.055 0.000 0.998 168 I CA 0.003 61.339 61.300 0.061 0.000 1.267 168 I CB 1.011 39.056 38.000 0.075 0.000 1.386 168 I HN 0.067 nan 8.210 nan 0.000 0.476 169 K N 4.868 125.290 120.400 0.037 0.000 2.488 169 K HA 0.384 4.705 4.320 0.000 0.000 0.255 169 K C -0.132 176.483 176.600 0.025 0.000 1.036 169 K CA -0.909 55.393 56.287 0.026 0.000 0.990 169 K CB 0.290 32.798 32.500 0.014 0.000 1.304 169 K HN 0.550 nan 8.250 nan 0.000 0.505 170 N N 0.458 119.168 118.700 0.016 0.000 2.483 170 N HA 0.064 4.804 4.740 0.000 0.000 0.264 170 N C 0.658 176.176 175.510 0.014 0.000 1.197 170 N CA 0.556 53.615 53.050 0.014 0.000 0.927 170 N CB 0.563 39.055 38.487 0.008 0.000 1.065 170 N HN 0.839 nan 8.380 nan 0.000 0.461 171 G N 0.515 109.324 108.800 0.015 0.000 2.160 171 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 171 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 171 G C -0.364 174.546 174.900 0.017 0.000 1.022 171 G CA 0.164 45.272 45.100 0.014 0.000 0.741 171 G HN 0.735 nan 8.290 nan 0.000 0.508 172 E N -0.548 119.666 120.200 0.022 0.000 2.303 172 E HA 0.703 5.053 4.350 0.000 0.000 0.254 172 E C -0.232 176.386 176.600 0.030 0.000 0.979 172 E CA -0.892 55.524 56.400 0.027 0.000 0.843 172 E CB 1.504 31.223 29.700 0.033 0.000 1.245 172 E HN 0.410 nan 8.360 nan 0.000 0.413 173 E N 0.283 120.504 120.200 0.034 0.000 2.369 173 E HA 0.547 4.897 4.350 0.000 0.000 0.270 173 E C -1.007 175.621 176.600 0.047 0.000 0.909 173 E CA -0.573 55.847 56.400 0.034 0.000 0.775 173 E CB 2.367 32.081 29.700 0.024 0.000 1.270 173 E HN 0.259 nan 8.360 nan 0.000 0.445 174 I N 1.705 122.302 120.570 0.045 0.000 2.478 174 I HA 0.229 4.399 4.170 0.000 0.000 0.287 174 I C -1.002 175.135 176.117 0.033 0.000 1.042 174 I CA -0.890 60.450 61.300 0.065 0.000 1.067 174 I CB 1.992 40.048 38.000 0.094 0.000 1.233 174 I HN 0.203 nan 8.210 nan 0.000 0.431 175 V N 6.248 126.187 119.914 0.043 0.000 2.304 175 V HA 0.448 4.569 4.120 0.000 0.000 0.262 175 V C 0.489 176.583 176.094 0.001 0.000 1.061 175 V CA -0.300 62.009 62.300 0.014 0.000 0.872 175 V CB 0.938 32.774 31.823 0.022 0.000 1.077 175 V HN 0.774 nan 8.190 nan 0.000 0.480 176 A N 4.434 127.202 122.820 -0.086 0.000 2.249 176 A HA 0.703 5.023 4.320 0.000 0.000 0.314 176 A C 0.814 178.281 177.584 -0.195 0.000 1.290 176 A CA -0.121 51.777 52.037 -0.231 0.000 0.893 176 A CB 0.640 19.393 19.000 -0.410 0.000 1.165 176 A HN 0.909 nan 8.150 nan 0.000 0.530 177 G N 1.931 110.635 108.800 -0.160 0.000 2.225 177 G HA2 0.233 4.194 3.960 0.000 0.000 0.245 177 G HA3 0.233 4.194 3.960 0.000 0.000 0.245 177 G C -0.056 174.762 174.900 -0.137 0.000 1.249 177 G CA -0.016 45.025 45.100 -0.098 0.000 0.919 177 G HN 0.726 nan 8.290 nan 0.000 0.486 178 D N 2.351 122.693 120.400 -0.097 0.000 2.494 178 D HA 0.189 4.829 4.640 0.000 0.000 0.217 178 D C 0.562 176.821 176.300 -0.069 0.000 1.153 178 D CA -0.171 53.770 54.000 -0.098 0.000 0.954 178 D CB 0.668 41.421 40.800 -0.079 0.000 1.034 178 D HN 0.595 nan 8.370 nan 0.000 0.518 179 D N 0.180 120.539 120.400 -0.068 0.000 1.675 179 D HA -0.095 4.546 4.640 0.000 0.000 0.756 179 D C -0.053 176.237 176.300 -0.016 0.000 0.603 179 D CA -0.320 53.659 54.000 -0.035 0.000 1.278 179 D CB -0.345 40.446 40.800 -0.016 0.000 1.227 179 D HN 0.086 nan 8.370 nan 0.000 0.412 180 V N 2.486 122.380 119.914 -0.034 0.000 2.790 180 V HA -0.075 4.045 4.120 0.000 0.000 0.304 180 V C 0.672 176.806 176.094 0.066 0.000 1.142 180 V CA 0.294 62.602 62.300 0.014 0.000 1.282 180 V CB -0.676 31.055 31.823 -0.154 0.000 0.877 180 V HN 0.346 nan 8.190 nan 0.000 0.504 181 Y N 4.336 124.664 120.300 0.048 0.000 3.149 181 Y HA -0.060 4.490 4.550 0.000 0.000 0.347 181 Y C 1.458 177.383 175.900 0.042 0.000 1.272 181 Y CA 1.159 59.301 58.100 0.069 0.000 1.539 181 Y CB 0.268 38.808 38.460 0.135 0.000 1.244 181 Y HN 0.790 nan 8.280 nan 0.000 0.636 182 G N 3.592 111.912 108.800 -0.799 0.000 2.672 182 G HA2 -0.349 3.611 3.960 0.000 0.000 0.218 182 G HA3 -0.349 3.611 3.960 0.000 0.000 0.218 182 G C 1.592 176.125 174.900 -0.612 0.000 1.238 182 G CA 1.003 45.678 45.100 -0.709 0.000 0.791 182 G HN 1.159 nan 8.290 nan 0.000 0.606 183 G N -0.223 108.038 108.800 -0.898 0.000 2.448 183 G HA2 -0.072 3.888 3.960 0.000 0.000 0.219 183 G HA3 -0.072 3.888 3.960 0.000 0.000 0.219 183 G C 2.103 177.037 174.900 0.058 0.000 1.127 183 G CA 1.459 46.453 45.100 -0.176 0.000 0.766 183 G HN 0.461 nan 8.290 nan 0.000 0.552 184 S N -0.080 115.719 115.700 0.166 0.000 2.387 184 S HA -0.048 4.422 4.470 0.000 0.000 0.226 184 S C 2.001 176.581 174.600 -0.034 0.000 1.026 184 S CA 0.958 59.316 58.200 0.263 0.000 0.972 184 S CB -0.181 63.290 63.200 0.452 0.000 0.814 184 S HN 0.421 nan 8.310 nan 0.000 0.477 185 D N 1.552 121.888 120.400 -0.107 0.000 2.106 185 D HA -0.135 4.505 4.640 0.000 0.000 0.194 185 D C 2.107 178.344 176.300 -0.104 0.000 0.988 185 D CA 1.194 55.107 54.000 -0.144 0.000 0.845 185 D CB -0.332 40.380 40.800 -0.146 0.000 0.990 185 D HN 0.158 nan 8.370 nan 0.000 0.448 186 R N -0.569 119.878 120.500 -0.089 0.000 2.165 186 R HA -0.238 4.102 4.340 0.000 0.000 0.254 186 R C 2.470 178.759 176.300 -0.019 0.000 1.153 186 R CA 1.590 57.658 56.100 -0.053 0.000 0.971 186 R CB -0.588 29.681 30.300 -0.051 0.000 0.878 186 R HN 0.218 nan 8.270 nan 0.000 0.449 187 L N 0.603 121.833 121.223 0.011 0.000 1.976 187 L HA -0.144 4.196 4.340 0.000 0.000 0.209 187 L C 2.202 179.090 176.870 0.030 0.000 1.071 187 L CA 1.659 56.533 54.840 0.057 0.000 0.746 187 L CB -0.460 41.686 42.059 0.145 0.000 0.890 187 L HN 0.243 nan 8.230 nan 0.000 0.432 188 L N -1.506 119.694 121.223 -0.038 0.000 2.127 188 L HA -0.220 4.121 4.340 0.000 0.000 0.211 188 L C 2.588 179.423 176.870 -0.059 0.000 1.089 188 L CA 1.407 56.194 54.840 -0.088 0.000 0.757 188 L CB -0.642 41.261 42.059 -0.260 0.000 0.899 188 L HN 0.424 nan 8.230 nan 0.000 0.434 189 S N -0.275 115.389 115.700 -0.059 0.000 2.294 189 S HA -0.155 4.315 4.470 0.000 0.000 0.203 189 S C 1.813 176.402 174.600 -0.019 0.000 1.022 189 S CA 0.768 58.941 58.200 -0.044 0.000 0.955 189 S CB -0.174 62.995 63.200 -0.052 0.000 0.943 189 S HN 0.415 nan 8.310 nan 0.000 0.472 190 Q N -0.010 119.783 119.800 -0.013 0.000 2.291 190 Q HA 0.018 4.358 4.340 0.000 0.000 0.205 190 Q C 1.999 178.008 176.000 0.015 0.000 0.970 190 Q CA 1.208 57.011 55.803 -0.001 0.000 0.876 190 Q CB -0.018 28.719 28.738 -0.003 0.000 0.935 190 Q HN 0.460 nan 8.270 nan 0.000 0.455 191 V N -1.045 118.887 119.914 0.029 0.000 2.721 191 V HA -0.095 4.026 4.120 0.000 0.000 0.236 191 V C 2.060 178.191 176.094 0.061 0.000 1.116 191 V CA 0.522 62.852 62.300 0.050 0.000 1.148 191 V CB -0.159 31.706 31.823 0.071 0.000 0.886 191 V HN 0.037 nan 8.190 nan 0.000 0.490 192 V N 1.052 121.009 119.914 0.071 0.000 2.428 192 V HA -0.226 3.894 4.120 0.000 0.000 0.255 192 V C -0.122 176.004 176.094 0.055 0.000 1.080 192 V CA 2.671 65.020 62.300 0.081 0.000 1.083 192 V CB -1.999 29.872 31.823 0.080 0.000 0.665 192 V HN 0.477 nan 8.190 nan 0.000 0.461 193 P HA -0.105 nan 4.420 nan 0.000 0.215 193 P C 1.623 178.936 177.300 0.021 0.000 1.157 193 P CA 1.207 64.320 63.100 0.022 0.000 0.863 193 P CB -0.162 31.545 31.700 0.011 0.000 0.787 194 R N -0.675 119.838 120.500 0.022 0.000 2.371 194 R HA -0.034 4.306 4.340 0.000 0.000 0.226 194 R C 1.377 177.685 176.300 0.014 0.000 1.132 194 R CA 1.011 57.120 56.100 0.016 0.000 1.027 194 R CB -0.744 29.566 30.300 0.017 0.000 0.848 194 R HN 0.163 nan 8.270 nan 0.000 0.479 195 S N -0.687 115.026 115.700 0.021 0.000 2.557 195 S HA 0.178 4.649 4.470 0.000 0.000 0.223 195 S C 0.922 175.532 174.600 0.017 0.000 0.969 195 S CA 0.383 58.593 58.200 0.017 0.000 0.927 195 S CB 1.348 64.564 63.200 0.027 0.000 0.806 195 S HN 0.625 nan 8.310 nan 0.000 0.489 196 G N 1.352 110.162 108.800 0.017 0.000 2.176 196 G HA2 -0.227 3.733 3.960 0.000 0.000 0.252 196 G HA3 -0.227 3.733 3.960 0.000 0.000 0.252 196 G C -0.028 174.883 174.900 0.019 0.000 1.024 196 G CA 0.163 45.272 45.100 0.014 0.000 0.755 196 G HN 0.421 nan 8.290 nan 0.000 0.507 197 V N 0.181 120.111 119.914 0.027 0.000 2.547 197 V HA 0.621 4.742 4.120 0.000 0.000 0.299 197 V C 0.739 176.849 176.094 0.026 0.000 1.040 197 V CA -0.836 61.483 62.300 0.033 0.000 0.913 197 V CB 2.003 33.856 31.823 0.051 0.000 0.992 197 V HN 0.287 nan 8.190 nan 0.000 0.449 198 V N 4.853 124.781 119.914 0.022 0.000 2.509 198 V HA 0.425 4.546 4.120 0.000 0.000 0.284 198 V C -0.109 175.991 176.094 0.011 0.000 1.047 198 V CA -0.540 61.768 62.300 0.013 0.000 0.952 198 V CB 1.635 33.465 31.823 0.011 0.000 0.988 198 V HN 0.572 nan 8.190 nan 0.000 0.469 199 V N 5.221 125.133 119.914 -0.003 0.000 2.326 199 V HA 0.362 4.482 4.120 0.000 0.000 0.281 199 V C 0.150 176.226 176.094 -0.031 0.000 1.015 199 V CA -0.808 61.481 62.300 -0.019 0.000 0.823 199 V CB 1.103 32.905 31.823 -0.035 0.000 1.009 199 V HN 0.805 nan 8.190 nan 0.000 0.436 200 K N 4.576 124.960 120.400 -0.028 0.000 2.143 200 K HA 0.630 4.950 4.320 0.000 0.000 0.272 200 K C -0.451 176.117 176.600 -0.054 0.000 1.001 200 K CA -0.869 55.399 56.287 -0.032 0.000 0.915 200 K CB 1.539 34.029 32.500 -0.017 0.000 1.047 200 K HN 0.392 nan 8.250 nan 0.000 0.458 201 R N 1.301 121.768 120.500 -0.055 0.000 2.778 201 R HA 0.580 4.920 4.340 0.000 0.000 0.277 201 R C -0.240 176.029 176.300 -0.051 0.000 0.977 201 R CA -0.698 55.359 56.100 -0.071 0.000 0.950 201 R CB 1.656 31.910 30.300 -0.076 0.000 1.165 201 R HN 0.604 nan 8.270 nan 0.000 0.474 202 V N -1.918 117.965 119.914 -0.053 0.000 3.121 202 V HA 0.501 4.621 4.120 0.000 0.000 0.308 202 V C -0.922 175.152 176.094 -0.032 0.000 1.492 202 V CA -1.138 61.142 62.300 -0.035 0.000 1.034 202 V CB 2.316 34.125 31.823 -0.023 0.000 1.066 202 V HN 0.840 nan 8.190 nan 0.000 0.472 203 N N 0.125 118.813 118.700 -0.019 0.000 2.851 203 N HA 0.237 4.977 4.740 0.000 0.000 0.248 203 N C 0.991 176.499 175.510 -0.004 0.000 1.221 203 N CA 0.298 53.340 53.050 -0.012 0.000 0.847 203 N CB 1.193 39.675 38.487 -0.008 0.000 1.150 203 N HN 1.048 nan 8.380 nan 0.000 0.507 204 T N -1.244 113.309 114.554 -0.002 0.000 3.052 204 T HA -0.236 4.114 4.350 0.000 0.000 0.270 204 T C 1.743 176.450 174.700 0.012 0.000 1.181 204 T CA 1.792 63.896 62.100 0.007 0.000 1.079 204 T CB -0.689 68.189 68.868 0.016 0.000 0.817 204 T HN 0.558 nan 8.240 nan 0.000 0.592 205 T N -1.517 113.043 114.554 0.011 0.000 3.054 205 T HA 0.131 4.481 4.350 0.000 0.000 0.259 205 T C 0.851 175.558 174.700 0.011 0.000 1.092 205 T CA -0.089 62.019 62.100 0.015 0.000 1.121 205 T CB -0.054 68.823 68.868 0.015 0.000 0.912 205 T HN 0.274 nan 8.240 nan 0.000 0.489 206 K N 2.247 122.651 120.400 0.007 0.000 2.244 206 K HA 0.384 4.704 4.320 0.000 0.000 0.263 206 K C 0.831 177.433 176.600 0.005 0.000 1.103 206 K CA -0.243 56.047 56.287 0.006 0.000 0.966 206 K CB 1.036 33.537 32.500 0.003 0.000 1.429 206 K HN 0.293 nan 8.250 nan 0.000 0.434 207 L N 1.116 122.343 121.223 0.007 0.000 2.137 207 L HA -0.331 4.009 4.340 0.000 0.000 0.213 207 L C 1.541 178.413 176.870 0.004 0.000 1.085 207 L CA 1.805 56.648 54.840 0.005 0.000 0.760 207 L CB -0.672 41.392 42.059 0.007 0.000 0.893 207 L HN 0.562 nan 8.230 nan 0.000 0.434 208 D N -0.578 119.824 120.400 0.004 0.000 2.084 208 D HA -0.189 4.451 4.640 0.000 0.000 0.196 208 D C 1.808 178.109 176.300 0.002 0.000 0.985 208 D CA 0.932 54.934 54.000 0.003 0.000 0.826 208 D CB -0.328 40.474 40.800 0.003 0.000 0.978 208 D HN 0.299 nan 8.370 nan 0.000 0.456 209 E N 0.136 120.337 120.200 0.001 0.000 2.065 209 E HA -0.236 4.114 4.350 0.000 0.000 0.201 209 E C 2.317 178.916 176.600 -0.002 0.000 1.016 209 E CA 1.495 57.894 56.400 -0.002 0.000 0.818 209 E CB -0.315 29.383 29.700 -0.004 0.000 0.749 209 E HN 0.261 nan 8.360 nan 0.000 0.453 210 V N 0.638 120.552 119.914 -0.001 0.000 2.626 210 V HA -0.126 3.994 4.120 0.000 0.000 0.252 210 V C 2.051 178.146 176.094 0.002 0.000 1.067 210 V CA 1.790 64.090 62.300 -0.000 0.000 1.081 210 V CB -0.184 31.639 31.823 0.001 0.000 0.686 210 V HN 0.291 nan 8.190 nan 0.000 0.468 211 A N 0.368 123.190 122.820 0.002 0.000 1.877 211 A HA 0.017 4.338 4.320 0.000 0.000 0.216 211 A C 2.437 180.024 177.584 0.005 0.000 1.186 211 A CA 2.084 54.124 52.037 0.004 0.000 0.620 211 A CB -1.056 17.947 19.000 0.004 0.000 0.822 211 A HN 0.945 nan 8.150 nan 0.000 0.443 212 A N -0.680 122.142 122.820 0.003 0.000 2.066 212 A HA 0.353 4.673 4.320 0.000 0.000 0.218 212 A C 2.291 179.876 177.584 0.002 0.000 1.157 212 A CA 1.520 53.558 52.037 0.003 0.000 0.670 212 A CB -0.617 18.383 19.000 0.001 0.000 0.804 212 A HN 0.950 nan 8.150 nan 0.000 0.453 213 A N -0.268 122.553 122.820 0.001 0.000 2.067 213 A HA 0.249 4.569 4.320 0.000 0.000 0.217 213 A C 1.002 178.589 177.584 0.006 0.000 1.156 213 A CA 0.211 52.249 52.037 0.001 0.000 0.683 213 A CB -0.338 18.660 19.000 -0.004 0.000 0.808 213 A HN 0.418 nan 8.150 nan 0.000 0.455 214 I N 1.813 122.388 120.570 0.008 0.000 2.357 214 I HA 0.151 4.321 4.170 0.000 0.000 0.300 214 I C 1.250 177.375 176.117 0.014 0.000 1.159 214 I CA -0.487 60.821 61.300 0.014 0.000 1.339 214 I CB -0.133 37.875 38.000 0.015 0.000 1.458 214 I HN 0.253 nan 8.210 nan 0.000 0.577 215 G N 6.901 115.709 108.800 0.015 0.000 2.516 215 G HA2 0.209 4.170 3.960 0.000 0.000 0.276 215 G HA3 0.209 4.170 3.960 0.000 0.000 0.276 215 G C -1.813 173.097 174.900 0.017 0.000 1.390 215 G CA -0.654 44.455 45.100 0.014 0.000 1.050 215 G HN 0.331 nan 8.290 nan 0.000 0.519 216 P HA 0.022 nan 4.420 nan 0.000 0.214 216 P C 0.723 178.034 177.300 0.018 0.000 1.162 216 P CA 0.981 64.091 63.100 0.016 0.000 0.871 216 P CB 0.146 31.854 31.700 0.012 0.000 0.783 217 Q N -0.363 119.448 119.800 0.017 0.000 3.207 217 Q HA 0.236 4.576 4.340 0.000 0.000 0.335 217 Q C -0.569 175.445 176.000 0.024 0.000 1.374 217 Q CA 0.172 55.987 55.803 0.020 0.000 1.023 217 Q CB -0.396 28.352 28.738 0.016 0.000 1.576 217 Q HN -0.050 nan 8.270 nan 0.000 0.515 218 T N 0.943 115.514 114.554 0.029 0.000 2.791 218 T HA 0.250 4.601 4.350 0.000 0.000 0.288 218 T C 0.523 175.249 174.700 0.043 0.000 0.999 218 T CA -0.608 61.513 62.100 0.035 0.000 0.952 218 T CB 0.692 69.579 68.868 0.032 0.000 0.938 218 T HN 0.114 nan 8.240 nan 0.000 0.444 219 K N 2.121 122.550 120.400 0.049 0.000 2.380 219 K HA 0.327 4.647 4.320 0.000 0.000 0.198 219 K C -0.257 176.383 176.600 0.067 0.000 1.070 219 K CA -0.073 56.246 56.287 0.054 0.000 1.040 219 K CB 0.544 33.072 32.500 0.045 0.000 0.903 219 K HN 0.388 nan 8.250 nan 0.000 0.549 220 L N 0.259 121.528 121.223 0.078 0.000 2.470 220 L HA 0.406 4.746 4.340 0.000 0.000 0.268 220 L C -1.602 175.338 176.870 0.116 0.000 0.964 220 L CA -0.722 54.177 54.840 0.099 0.000 0.839 220 L CB 2.238 44.370 42.059 0.121 0.000 1.276 220 L HN -0.278 nan 8.230 nan 0.000 0.403 221 V N 4.766 124.747 119.914 0.111 0.000 2.384 221 V HA 0.435 4.555 4.120 0.000 0.000 0.287 221 V C -1.300 174.912 176.094 0.196 0.000 1.020 221 V CA -0.311 62.057 62.300 0.114 0.000 0.850 221 V CB 1.626 33.478 31.823 0.049 0.000 0.987 221 V HN 0.797 nan 8.190 nan 0.000 0.436 222 W N 8.135 129.430 121.300 -0.008 0.000 2.336 222 W HA 0.695 5.356 4.660 0.000 0.000 0.315 222 W C -1.595 174.921 176.519 -0.004 0.000 1.016 222 W CA -1.369 55.973 57.345 -0.006 0.000 1.318 222 W CB 0.955 30.414 29.460 -0.002 0.000 1.247 222 W HN 0.395 nan 8.180 nan 0.000 0.414 223 L N 4.101 125.568 121.223 0.407 0.000 2.313 223 L HA 0.668 5.008 4.340 0.000 0.000 0.268 223 L C -0.209 176.810 176.870 0.249 0.000 1.010 223 L CA -1.083 53.908 54.840 0.251 0.000 0.814 223 L CB 2.101 44.230 42.059 0.117 0.000 1.304 223 L HN 0.329 nan 8.230 nan 0.000 0.441 224 E N 0.211 120.508 120.200 0.162 0.000 2.343 224 E HA 0.570 4.920 4.350 0.000 0.000 0.278 224 E C -1.699 174.951 176.600 0.083 0.000 0.910 224 E CA -0.336 56.143 56.400 0.131 0.000 0.757 224 E CB 2.249 32.045 29.700 0.160 0.000 1.218 224 E HN 0.474 nan 8.360 nan 0.000 0.435 225 S N 4.009 119.749 115.700 0.067 0.000 2.546 225 S HA 0.317 4.787 4.470 0.000 0.000 0.303 225 S C -2.915 171.728 174.600 0.071 0.000 1.067 225 S CA -0.985 57.255 58.200 0.065 0.000 0.944 225 S CB 0.907 64.147 63.200 0.067 0.000 1.155 225 S HN 0.324 nan 8.310 nan 0.000 0.449 226 P HA 0.212 nan 4.420 nan 0.000 0.270 226 P C 0.300 177.618 177.300 0.029 0.000 1.223 226 P CA -0.157 62.956 63.100 0.022 0.000 0.785 226 P CB 0.360 32.032 31.700 -0.047 0.000 0.923 227 T N -1.086 113.490 114.554 0.038 0.000 2.771 227 T HA 0.338 4.688 4.350 0.000 0.000 0.290 227 T C -0.074 174.634 174.700 0.013 0.000 1.005 227 T CA -0.492 61.628 62.100 0.033 0.000 0.944 227 T CB 0.323 69.206 68.868 0.025 0.000 1.147 227 T HN 0.418 nan 8.240 nan 0.000 0.534 228 N N 0.356 119.065 118.700 0.014 0.000 2.260 228 N HA 0.469 5.210 4.740 0.000 0.000 0.293 228 N C -2.089 173.412 175.510 -0.016 0.000 1.058 228 N CA -1.879 51.170 53.050 -0.002 0.000 0.824 228 N CB 2.019 40.519 38.487 0.023 0.000 1.551 228 N HN 0.448 nan 8.380 nan 0.000 0.475 229 P HA 0.107 nan 4.420 nan 0.000 0.257 229 P C 0.932 178.168 177.300 -0.106 0.000 1.241 229 P CA 0.277 63.341 63.100 -0.060 0.000 0.816 229 P CB 0.380 32.043 31.700 -0.061 0.000 1.150 230 R N 0.730 121.112 120.500 -0.196 0.000 2.193 230 R HA -0.089 4.251 4.340 0.000 0.000 0.229 230 R C 1.407 177.720 176.300 0.021 0.000 1.110 230 R CA 1.460 57.377 56.100 -0.304 0.000 0.988 230 R CB -1.529 28.605 30.300 -0.277 0.000 0.871 230 R HN 0.306 nan 8.270 nan 0.000 0.458 231 Q N -0.469 119.367 119.800 0.060 0.000 2.502 231 Q HA -0.176 4.164 4.340 0.000 0.000 0.273 231 Q C -1.012 175.136 176.000 0.247 0.000 1.127 231 Q CA 0.998 56.874 55.803 0.122 0.000 0.952 231 Q CB -2.304 26.478 28.738 0.074 0.000 1.333 231 Q HN 0.853 nan 8.270 nan 0.000 0.494 232 Q N 0.440 120.325 119.800 0.142 0.000 2.327 232 Q HA 0.339 4.679 4.340 0.000 0.000 0.254 232 Q C 0.534 176.592 176.000 0.096 0.000 0.952 232 Q CA -0.006 55.865 55.803 0.113 0.000 0.884 232 Q CB 0.793 29.562 28.738 0.053 0.000 1.224 232 Q HN 0.188 nan 8.270 nan 0.000 0.422 233 I N 1.307 121.930 120.570 0.088 0.000 2.428 233 I HA 0.286 4.456 4.170 0.000 0.000 0.296 233 I C 0.169 176.322 176.117 0.061 0.000 0.985 233 I CA -0.210 61.144 61.300 0.090 0.000 1.260 233 I CB 1.470 39.541 38.000 0.118 0.000 1.389 233 I HN 0.450 nan 8.210 nan 0.000 0.484 234 S N 3.168 118.903 115.700 0.057 0.000 2.542 234 S HA 0.272 4.743 4.470 0.000 0.000 0.293 234 S C -0.632 173.986 174.600 0.031 0.000 1.089 234 S CA -0.670 57.553 58.200 0.039 0.000 0.961 234 S CB 2.154 65.376 63.200 0.036 0.000 1.062 234 S HN 0.550 nan 8.310 nan 0.000 0.483 235 D N 1.835 122.247 120.400 0.021 0.000 2.365 235 D HA 0.252 4.892 4.640 0.000 0.000 0.237 235 D C 0.740 177.039 176.300 -0.002 0.000 1.190 235 D CA -0.249 53.758 54.000 0.011 0.000 0.867 235 D CB 0.401 41.210 40.800 0.014 0.000 1.050 235 D HN 0.447 nan 8.370 nan 0.000 0.491 236 I N 3.236 123.800 120.570 -0.010 0.000 2.676 236 I HA -0.145 4.025 4.170 0.000 0.000 0.259 236 I C 2.366 178.463 176.117 -0.033 0.000 1.194 236 I CA 0.448 61.735 61.300 -0.021 0.000 1.473 236 I CB 0.149 38.136 38.000 -0.023 0.000 1.096 236 I HN 0.248 nan 8.210 nan 0.000 0.443 237 R N 0.467 120.953 120.500 -0.025 0.000 2.075 237 R HA -0.045 4.295 4.340 0.000 0.000 0.226 237 R C 2.212 178.496 176.300 -0.027 0.000 1.114 237 R CA 0.800 56.887 56.100 -0.022 0.000 0.972 237 R CB -0.005 30.290 30.300 -0.009 0.000 0.869 237 R HN 0.171 nan 8.270 nan 0.000 0.437 238 K N 0.743 121.131 120.400 -0.019 0.000 2.076 238 K HA -0.002 4.318 4.320 0.000 0.000 0.204 238 K C 2.057 178.637 176.600 -0.033 0.000 1.051 238 K CA 1.027 57.304 56.287 -0.016 0.000 0.949 238 K CB -0.127 32.371 32.500 -0.003 0.000 0.726 238 K HN 0.218 nan 8.250 nan 0.000 0.443 239 I N 1.252 121.801 120.570 -0.036 0.000 2.454 239 I HA -0.210 3.960 4.170 0.000 0.000 0.254 239 I C 2.109 178.163 176.117 -0.106 0.000 1.156 239 I CA 0.801 62.073 61.300 -0.046 0.000 1.433 239 I CB -0.288 37.696 38.000 -0.027 0.000 1.082 239 I HN 0.012 nan 8.210 nan 0.000 0.432 240 S N 0.793 116.404 115.700 -0.148 0.000 2.368 240 S HA -0.187 4.283 4.470 0.000 0.000 0.224 240 S C 1.899 176.276 174.600 -0.372 0.000 1.029 240 S CA 1.681 59.678 58.200 -0.339 0.000 0.988 240 S CB -0.182 62.872 63.200 -0.242 0.000 0.838 240 S HN 0.644 nan 8.310 nan 0.000 0.462 241 E N 0.969 121.097 120.200 -0.121 0.000 2.107 241 E HA -0.081 4.269 4.350 0.000 0.000 0.191 241 E C 1.990 178.591 176.600 0.000 0.000 0.982 241 E CA 0.841 57.235 56.400 -0.010 0.000 0.809 241 E CB -0.416 29.297 29.700 0.020 0.000 0.756 241 E HN 0.433 nan 8.360 nan 0.000 0.459 242 M N 1.409 120.995 119.600 -0.023 0.000 2.065 242 M HA -0.146 4.334 4.480 0.000 0.000 0.259 242 M C 2.682 178.984 176.300 0.004 0.000 1.069 242 M CA 1.975 57.273 55.300 -0.004 0.000 1.110 242 M CB -0.479 32.116 32.600 -0.009 0.000 1.328 242 M HN 0.305 nan 8.290 nan 0.000 0.405 243 A N -0.294 122.506 122.820 -0.033 0.000 1.865 243 A HA -0.212 4.108 4.320 0.000 0.000 0.217 243 A C 1.719 179.353 177.584 0.085 0.000 1.191 243 A CA 1.806 53.839 52.037 -0.006 0.000 0.623 243 A CB -1.552 17.412 19.000 -0.060 0.000 0.826 243 A HN 0.613 nan 8.150 nan 0.000 0.444 244 H N -0.801 118.280 119.070 0.019 0.000 2.518 244 H HA 0.013 4.570 4.556 0.000 0.000 0.292 244 H C 2.236 177.573 175.328 0.014 0.000 1.068 244 H CA 0.313 56.371 56.048 0.016 0.000 1.275 244 H CB 0.031 29.802 29.762 0.014 0.000 1.375 244 H HN 0.584 nan 8.280 nan 0.000 0.563 245 A N 0.587 123.486 122.820 0.132 0.000 2.067 245 A HA -0.109 4.211 4.320 0.000 0.000 0.219 245 A C 1.814 179.433 177.584 0.058 0.000 1.158 245 A CA 0.991 53.074 52.037 0.076 0.000 0.661 245 A CB 0.173 19.204 19.000 0.051 0.000 0.801 245 A HN 0.342 nan 8.150 nan 0.000 0.452 246 Q N -1.376 118.462 119.800 0.063 0.000 2.179 246 Q HA 0.245 4.585 4.340 0.000 0.000 0.213 246 Q C 0.807 176.839 176.000 0.052 0.000 0.833 246 Q CA 0.491 56.323 55.803 0.048 0.000 0.990 246 Q CB 0.332 29.095 28.738 0.042 0.000 1.132 246 Q HN 0.874 nan 8.270 nan 0.000 0.493 247 G N 1.418 110.257 108.800 0.066 0.000 2.221 247 G HA2 -0.263 3.698 3.960 0.000 0.000 0.265 247 G HA3 -0.263 3.698 3.960 0.000 0.000 0.265 247 G C 0.218 175.161 174.900 0.071 0.000 1.041 247 G CA 0.373 45.505 45.100 0.053 0.000 0.807 247 G HN 0.559 nan 8.290 nan 0.000 0.502 248 A N -0.716 122.171 122.820 0.111 0.000 2.282 248 A HA 0.872 5.192 4.320 0.000 0.000 0.319 248 A C 0.357 178.046 177.584 0.173 0.000 1.121 248 A CA -0.651 51.453 52.037 0.111 0.000 0.836 248 A CB 0.913 19.964 19.000 0.085 0.000 1.146 248 A HN 0.779 nan 8.150 nan 0.000 0.494 249 L N 1.233 122.529 121.223 0.123 0.000 2.312 249 L HA 0.461 4.801 4.340 0.000 0.000 0.281 249 L C -0.621 176.307 176.870 0.097 0.000 1.070 249 L CA -0.681 54.235 54.840 0.126 0.000 0.805 249 L CB 1.480 43.583 42.059 0.074 0.000 1.174 249 L HN 0.384 nan 8.230 nan 0.000 0.434 250 V N 4.217 124.187 119.914 0.094 0.000 2.398 250 V HA 0.340 4.460 4.120 0.000 0.000 0.286 250 V C -0.238 175.866 176.094 0.015 0.000 1.026 250 V CA -0.524 61.794 62.300 0.029 0.000 0.868 250 V CB 1.804 33.596 31.823 -0.052 0.000 0.982 250 V HN 0.430 nan 8.190 nan 0.000 0.443 251 L N 6.706 127.926 121.223 -0.004 0.000 2.296 251 L HA 0.722 5.062 4.340 0.000 0.000 0.286 251 L C -0.597 176.227 176.870 -0.076 0.000 1.023 251 L CA 0.125 54.906 54.840 -0.098 0.000 0.812 251 L CB 1.707 43.608 42.059 -0.264 0.000 1.223 251 L HN 0.431 nan 8.230 nan 0.000 0.421 252 V N 4.601 124.457 119.914 -0.097 0.000 2.407 252 V HA 0.319 4.439 4.120 0.000 0.000 0.291 252 V C -0.756 175.260 176.094 -0.129 0.000 1.018 252 V CA -0.677 61.585 62.300 -0.064 0.000 0.842 252 V CB 1.541 33.336 31.823 -0.046 0.000 0.996 252 V HN 0.718 nan 8.190 nan 0.000 0.426 253 D N 3.944 124.292 120.400 -0.087 0.000 2.422 253 D HA 0.113 4.754 4.640 0.000 0.000 0.227 253 D C 0.677 176.933 176.300 -0.073 0.000 1.190 253 D CA 0.046 53.986 54.000 -0.100 0.000 0.905 253 D CB 0.780 41.592 40.800 0.019 0.000 1.034 253 D HN 0.510 nan 8.370 nan 0.000 0.507 254 N N 1.313 119.892 118.700 -0.203 0.000 2.398 254 N HA -0.048 4.692 4.740 0.000 0.000 0.188 254 N C 1.356 176.894 175.510 0.047 0.000 1.122 254 N CA 0.123 53.088 53.050 -0.142 0.000 0.866 254 N CB 0.349 38.659 38.487 -0.296 0.000 0.970 254 N HN 0.148 nan 8.380 nan 0.000 0.462 255 S N 0.660 116.421 115.700 0.102 0.000 2.426 255 S HA -0.235 4.235 4.470 0.000 0.000 0.253 255 S C 1.621 176.532 174.600 0.518 0.000 1.104 255 S CA 1.154 59.562 58.200 0.346 0.000 1.158 255 S CB -0.372 62.991 63.200 0.273 0.000 1.043 255 S HN 0.406 nan 8.310 nan 0.000 0.443 256 I N 0.466 121.232 120.570 0.327 0.000 2.756 256 I HA -0.027 4.144 4.170 0.000 0.000 0.262 256 I C 1.536 177.723 176.117 0.116 0.000 1.225 256 I CA 1.339 62.767 61.300 0.213 0.000 1.472 256 I CB -0.590 37.366 38.000 -0.074 0.000 1.094 256 I HN 0.325 nan 8.210 nan 0.000 0.454 257 M N -0.695 118.937 119.600 0.054 0.000 2.730 257 M HA 0.093 4.573 4.480 0.000 0.000 0.258 257 M C 0.942 177.142 176.300 -0.167 0.000 1.279 257 M CA 0.763 56.016 55.300 -0.079 0.000 1.183 257 M CB -0.797 31.793 32.600 -0.016 0.000 1.291 257 M HN 0.333 nan 8.290 nan 0.000 0.518 258 S N 0.435 116.160 115.700 0.042 0.000 3.663 258 S HA -0.079 4.391 4.470 0.000 0.000 0.779 258 S C -2.419 172.190 174.600 0.016 0.000 1.254 258 S CA -0.003 58.206 58.200 0.014 0.000 1.164 258 S CB -1.688 61.383 63.200 -0.215 0.000 0.532 258 S HN 0.142 nan 8.310 nan 0.000 0.505 259 P HA 0.022 nan 4.420 nan 0.000 0.228 259 P C 1.571 178.841 177.300 -0.049 0.000 1.151 259 P CA 1.312 64.393 63.100 -0.031 0.000 0.770 259 P CB -0.325 31.323 31.700 -0.087 0.000 0.786 260 V N -4.894 114.972 119.914 -0.081 0.000 3.129 260 V HA 0.017 4.138 4.120 0.000 0.000 0.259 260 V C 1.643 177.695 176.094 -0.072 0.000 1.116 260 V CA 1.277 63.534 62.300 -0.072 0.000 1.127 260 V CB -1.077 30.698 31.823 -0.079 0.000 0.742 260 V HN 0.049 nan 8.190 nan 0.000 0.474 261 L N -0.460 120.710 121.223 -0.089 0.000 2.609 261 L HA 0.430 4.770 4.340 0.000 0.000 0.230 261 L C 0.968 177.771 176.870 -0.112 0.000 1.064 261 L CA 0.664 55.445 54.840 -0.098 0.000 0.873 261 L CB 0.771 42.760 42.059 -0.117 0.000 1.139 261 L HN 0.359 nan 8.230 nan 0.000 0.490 262 S N 0.025 115.678 115.700 -0.078 0.000 2.556 262 S HA 0.587 5.057 4.470 0.000 0.000 0.271 262 S C -1.105 173.482 174.600 -0.022 0.000 1.135 262 S CA -0.632 57.522 58.200 -0.076 0.000 0.858 262 S CB 1.478 64.629 63.200 -0.082 0.000 1.114 262 S HN 0.174 nan 8.310 nan 0.000 0.468 263 R N 3.034 123.518 120.500 -0.027 0.000 2.818 263 R HA 0.233 4.573 4.340 0.000 0.000 0.258 263 R C -2.511 173.785 176.300 -0.006 0.000 1.797 263 R CA -1.433 54.669 56.100 0.003 0.000 1.532 263 R CB 1.153 31.455 30.300 0.002 0.000 1.413 263 R HN 0.378 nan 8.270 nan 0.000 0.622 264 P HA -0.218 nan 4.420 nan 0.000 0.218 264 P C 1.131 178.431 177.300 0.001 0.000 1.150 264 P CA 1.307 64.397 63.100 -0.017 0.000 0.841 264 P CB 0.267 31.949 31.700 -0.029 0.000 0.784 265 L N -0.694 120.538 121.223 0.014 0.000 2.187 265 L HA -0.174 4.167 4.340 0.000 0.000 0.213 265 L C 1.852 178.738 176.870 0.027 0.000 1.100 265 L CA 1.409 56.266 54.840 0.028 0.000 0.765 265 L CB -0.794 41.285 42.059 0.033 0.000 0.904 265 L HN 0.071 nan 8.230 nan 0.000 0.437 266 E N -0.043 120.165 120.200 0.013 0.000 2.445 266 E HA 0.042 4.392 4.350 0.000 0.000 0.189 266 E C 0.899 177.502 176.600 0.005 0.000 1.069 266 E CA 0.111 56.516 56.400 0.009 0.000 0.871 266 E CB 0.268 29.968 29.700 -0.001 0.000 0.991 266 E HN 0.532 nan 8.360 nan 0.000 0.481 267 L N -1.405 119.822 121.223 0.007 0.000 3.333 267 L HA 0.362 4.702 4.340 0.000 0.000 0.299 267 L C 1.086 177.963 176.870 0.011 0.000 1.256 267 L CA -0.042 54.798 54.840 -0.001 0.000 1.037 267 L CB 0.885 42.932 42.059 -0.021 0.000 1.423 267 L HN 0.177 nan 8.230 nan 0.000 0.605 268 G N 0.515 109.343 108.800 0.047 0.000 2.194 268 G HA2 -0.231 3.729 3.960 0.000 0.000 0.236 268 G HA3 -0.231 3.729 3.960 0.000 0.000 0.236 268 G C 0.436 175.401 174.900 0.109 0.000 0.987 268 G CA -0.025 45.136 45.100 0.102 0.000 0.635 268 G HN 0.492 nan 8.290 nan 0.000 0.520 269 A N 0.000 122.851 122.820 0.050 0.000 2.313 269 A HA 0.615 4.936 4.320 0.000 0.000 0.261 269 A C 1.052 178.695 177.584 0.099 0.000 1.090 269 A CA 0.760 52.825 52.037 0.047 0.000 0.807 269 A CB 0.402 19.406 19.000 0.007 0.000 1.055 269 A HN 0.175 nan 8.150 nan 0.000 0.492 270 D N -0.515 119.947 120.400 0.102 0.000 2.379 270 D HA 0.207 4.847 4.640 0.000 0.000 0.218 270 D C -0.087 176.248 176.300 0.058 0.000 1.006 270 D CA 1.097 55.154 54.000 0.095 0.000 0.893 270 D CB 0.410 41.278 40.800 0.112 0.000 1.019 270 D HN 0.458 nan 8.370 nan 0.000 0.503 271 I N 1.557 122.143 120.570 0.027 0.000 2.571 271 I HA 0.196 4.366 4.170 0.000 0.000 0.289 271 I C -0.969 175.122 176.117 -0.043 0.000 1.115 271 I CA -0.775 60.529 61.300 0.006 0.000 1.045 271 I CB 3.038 41.023 38.000 -0.024 0.000 1.238 271 I HN -0.375 nan 8.210 nan 0.000 0.424 272 V N 6.223 126.115 119.914 -0.036 0.000 2.459 272 V HA 0.515 4.635 4.120 0.000 0.000 0.295 272 V C 0.002 176.009 176.094 -0.145 0.000 1.029 272 V CA -0.566 61.666 62.300 -0.113 0.000 0.874 272 V CB 1.888 33.658 31.823 -0.089 0.000 0.985 272 V HN 0.667 nan 8.190 nan 0.000 0.438 273 M N 4.586 124.040 119.600 -0.242 0.000 2.528 273 M HA 0.578 5.059 4.480 0.000 0.000 0.321 273 M C -1.716 174.424 176.300 -0.267 0.000 1.153 273 M CA -0.243 54.947 55.300 -0.183 0.000 0.951 273 M CB 1.871 34.349 32.600 -0.204 0.000 1.705 273 M HN 0.750 nan 8.290 nan 0.000 0.451 274 H N 1.619 120.706 119.070 0.028 0.000 2.667 274 H HA 0.252 4.809 4.556 0.000 0.000 0.353 274 H C -0.898 174.455 175.328 0.041 0.000 1.072 274 H CA -0.384 55.696 56.048 0.054 0.000 1.214 274 H CB 2.175 31.980 29.762 0.071 0.000 1.600 274 H HN 0.734 nan 8.280 nan 0.000 0.527 275 S N 1.916 117.701 115.700 0.142 0.000 2.439 275 S HA 0.318 4.789 4.470 0.000 0.000 0.282 275 S C 1.056 175.699 174.600 0.072 0.000 1.170 275 S CA -0.165 58.063 58.200 0.046 0.000 1.054 275 S CB 0.509 63.673 63.200 -0.061 0.000 0.956 275 S HN 0.720 nan 8.310 nan 0.000 0.490 276 A N 4.409 127.271 122.820 0.069 0.000 2.208 276 A HA 0.131 4.451 4.320 0.000 0.000 0.209 276 A C 1.920 179.499 177.584 -0.009 0.000 1.161 276 A CA 0.881 52.947 52.037 0.047 0.000 0.782 276 A CB -0.855 18.174 19.000 0.048 0.000 0.816 276 A HN 0.836 nan 8.150 nan 0.000 0.477 277 T N 0.536 115.063 114.554 -0.044 0.000 2.881 277 T HA -0.105 4.245 4.350 0.000 0.000 0.270 277 T C 1.644 176.237 174.700 -0.178 0.000 1.068 277 T CA 1.378 63.422 62.100 -0.094 0.000 1.131 277 T CB -0.033 68.767 68.868 -0.114 0.000 0.871 277 T HN 0.438 nan 8.240 nan 0.000 0.479 278 K N 0.862 121.127 120.400 -0.225 0.000 3.134 278 K HA 0.244 4.565 4.320 0.000 0.000 0.164 278 K C 1.721 178.160 176.600 -0.267 0.000 1.133 278 K CA 0.409 56.453 56.287 -0.404 0.000 1.402 278 K CB -1.129 31.056 32.500 -0.525 0.000 1.945 278 K HN 0.234 nan 8.250 nan 0.000 0.482 279 F N 1.615 121.559 119.950 -0.010 0.000 2.186 279 F HA -0.045 4.483 4.527 0.001 0.000 0.299 279 F C 2.466 178.251 175.800 -0.026 0.000 1.090 279 F CA 0.767 58.772 58.000 0.009 0.000 1.307 279 F CB -0.519 38.519 39.000 0.063 0.000 1.019 279 F HN 0.084 nan 8.300 nan 0.000 0.489 280 I N 0.112 120.776 120.570 0.157 0.000 2.076 280 I HA -0.351 3.820 4.170 0.000 0.000 0.237 280 I C 2.663 178.799 176.117 0.033 0.000 1.059 280 I CA 1.602 62.932 61.300 0.049 0.000 1.317 280 I CB -0.852 37.147 38.000 -0.002 0.000 1.037 280 I HN 0.117 nan 8.210 nan 0.000 0.398 281 A N 0.207 123.038 122.820 0.018 0.000 1.970 281 A HA 0.082 4.402 4.320 0.000 0.000 0.216 281 A C 2.102 179.751 177.584 0.107 0.000 1.170 281 A CA 1.130 53.188 52.037 0.034 0.000 0.645 281 A CB -1.023 17.977 19.000 0.001 0.000 0.816 281 A HN 0.625 nan 8.150 nan 0.000 0.447 282 G N -1.743 107.054 108.800 -0.005 0.000 2.225 282 G HA2 -0.357 3.604 3.960 0.000 0.000 0.272 282 G HA3 -0.357 3.604 3.960 0.000 0.000 0.272 282 G C 0.419 175.131 174.900 -0.312 0.000 0.996 282 G CA 1.494 46.510 45.100 -0.140 0.000 0.710 282 G HN 0.786 nan 8.290 nan 0.000 0.522 283 H N -0.784 118.241 119.070 -0.075 0.000 2.923 283 H HA 0.371 4.927 4.556 0.000 0.000 0.268 283 H C 1.634 176.925 175.328 -0.062 0.000 1.148 283 H CA 0.650 56.661 56.048 -0.061 0.000 1.146 283 H CB 0.541 30.273 29.762 -0.050 0.000 1.607 283 H HN 0.805 nan 8.280 nan 0.000 0.566 284 S N 0.586 116.283 115.700 -0.005 0.000 3.521 284 S HA -0.245 4.225 4.470 0.000 0.000 0.362 284 S C 0.351 174.951 174.600 0.000 0.000 1.044 284 S CA 1.193 59.372 58.200 -0.035 0.000 1.091 284 S CB -1.827 61.339 63.200 -0.057 0.000 0.908 284 S HN 0.745 nan 8.310 nan 0.000 0.473 285 D N -1.083 119.329 120.400 0.021 0.000 2.563 285 D HA 0.444 5.085 4.640 0.000 0.000 0.237 285 D C -0.048 176.258 176.300 0.010 0.000 1.282 285 D CA -0.125 53.889 54.000 0.022 0.000 0.816 285 D CB 0.377 41.198 40.800 0.035 0.000 1.066 285 D HN 0.541 nan 8.370 nan 0.000 0.501 286 V N 0.466 120.377 119.914 -0.006 0.000 2.817 286 V HA 0.376 4.496 4.120 0.000 0.000 0.303 286 V C -0.622 175.466 176.094 -0.010 0.000 1.151 286 V CA -0.818 61.476 62.300 -0.011 0.000 0.929 286 V CB 2.016 33.813 31.823 -0.043 0.000 1.030 286 V HN 0.026 nan 8.190 nan 0.000 0.427 287 M N 3.324 122.929 119.600 0.008 0.000 2.264 287 M HA 0.897 5.377 4.480 0.000 0.000 0.352 287 M C 0.021 176.338 176.300 0.028 0.000 1.173 287 M CA -0.097 55.211 55.300 0.013 0.000 1.075 287 M CB 1.418 34.036 32.600 0.030 0.000 1.621 287 M HN 1.021 nan 8.290 nan 0.000 0.457 288 A N 1.687 124.528 122.820 0.035 0.000 2.599 288 A HA 0.837 5.158 4.320 0.000 0.000 0.294 288 A C -0.750 176.890 177.584 0.092 0.000 1.055 288 A CA -0.445 51.632 52.037 0.066 0.000 0.683 288 A CB 1.507 20.534 19.000 0.045 0.000 1.278 288 A HN 0.901 nan 8.150 nan 0.000 0.412 289 G N -0.552 108.345 108.800 0.161 0.000 2.563 289 G HA2 0.675 4.636 3.960 0.000 0.000 0.302 289 G HA3 0.675 4.636 3.960 0.000 0.000 0.302 289 G C -1.611 173.468 174.900 0.299 0.000 1.301 289 G CA -0.617 44.600 45.100 0.194 0.000 0.965 289 G HN 1.310 nan 8.290 nan 0.000 0.480 290 V N 1.725 121.805 119.914 0.277 0.000 2.577 290 V HA 0.482 4.602 4.120 0.000 0.000 0.303 290 V C -0.396 175.885 176.094 0.311 0.000 1.042 290 V CA -0.616 61.873 62.300 0.315 0.000 0.872 290 V CB 1.711 33.678 31.823 0.239 0.000 0.998 290 V HN 0.628 nan 8.190 nan 0.000 0.423 291 L N 4.152 125.630 121.223 0.425 0.000 2.305 291 L HA 0.834 5.174 4.340 0.000 0.000 0.284 291 L C 0.174 177.245 176.870 0.335 0.000 1.013 291 L CA -0.532 54.512 54.840 0.339 0.000 0.819 291 L CB 1.818 44.128 42.059 0.419 0.000 1.227 291 L HN 0.756 nan 8.230 nan 0.000 0.417 292 A N 4.396 127.344 122.820 0.214 0.000 2.287 292 A HA 0.747 5.067 4.320 0.000 0.000 0.317 292 A C -0.637 177.038 177.584 0.152 0.000 1.220 292 A CA -0.457 51.676 52.037 0.160 0.000 0.835 292 A CB 1.232 20.311 19.000 0.132 0.000 1.180 292 A HN 0.407 nan 8.150 nan 0.000 0.500 293 V N 2.177 122.196 119.914 0.175 0.000 2.581 293 V HA 0.512 4.632 4.120 0.000 0.000 0.303 293 V C -0.043 176.117 176.094 0.110 0.000 1.041 293 V CA -0.837 61.566 62.300 0.171 0.000 0.907 293 V CB 1.752 33.752 31.823 0.294 0.000 0.994 293 V HN 0.886 nan 8.190 nan 0.000 0.442 294 K N 2.848 123.301 120.400 0.087 0.000 2.265 294 K HA 0.713 5.034 4.320 0.000 0.000 0.267 294 K C -0.120 176.514 176.600 0.057 0.000 0.994 294 K CA 0.645 56.969 56.287 0.061 0.000 0.860 294 K CB 0.924 33.455 32.500 0.051 0.000 1.099 294 K HN 1.352 nan 8.250 nan 0.000 0.448 295 G N 3.915 112.744 108.800 0.047 0.000 3.338 295 G HA2 -0.121 3.840 3.960 0.000 0.000 0.686 295 G HA3 -0.121 3.840 3.960 0.000 0.000 0.686 295 G C 0.175 175.112 174.900 0.060 0.000 1.053 295 G CA -0.327 44.797 45.100 0.039 0.000 0.852 295 G HN 0.577 nan 8.290 nan 0.000 0.545 296 E N 1.932 122.161 120.200 0.049 0.000 2.051 296 E HA -0.217 4.133 4.350 0.000 0.000 0.192 296 E C 2.878 179.518 176.600 0.066 0.000 0.991 296 E CA 2.265 58.701 56.400 0.060 0.000 0.799 296 E CB -0.272 29.450 29.700 0.036 0.000 0.748 296 E HN 1.027 nan 8.360 nan 0.000 0.449 297 K N 1.392 121.818 120.400 0.043 0.000 2.147 297 K HA -0.097 4.224 4.320 0.000 0.000 0.205 297 K C 2.088 178.717 176.600 0.048 0.000 1.049 297 K CA 1.303 57.612 56.287 0.037 0.000 0.936 297 K CB -0.923 31.586 32.500 0.016 0.000 0.722 297 K HN 0.035 nan 8.250 nan 0.000 0.446 298 L N 0.470 121.726 121.223 0.055 0.000 2.005 298 L HA 0.138 4.478 4.340 0.000 0.000 0.207 298 L C 2.785 179.711 176.870 0.092 0.000 1.072 298 L CA 2.249 57.125 54.840 0.061 0.000 0.744 298 L CB -0.952 41.144 42.059 0.062 0.000 0.895 298 L HN 0.387 nan 8.230 nan 0.000 0.433 299 A N -0.692 122.222 122.820 0.156 0.000 1.940 299 A HA -0.251 4.069 4.320 0.000 0.000 0.219 299 A C 2.316 180.030 177.584 0.218 0.000 1.176 299 A CA 1.965 54.172 52.037 0.282 0.000 0.631 299 A CB -0.565 18.656 19.000 0.369 0.000 0.814 299 A HN 0.515 nan 8.150 nan 0.000 0.446 300 K N -0.501 120.006 120.400 0.177 0.000 2.209 300 K HA -0.123 4.198 4.320 0.000 0.000 0.204 300 K C 1.550 178.249 176.600 0.165 0.000 1.048 300 K CA 1.268 57.668 56.287 0.189 0.000 0.940 300 K CB -0.034 32.544 32.500 0.130 0.000 0.729 300 K HN 0.448 nan 8.250 nan 0.000 0.451 301 E N 0.209 120.459 120.200 0.084 0.000 2.299 301 E HA -0.063 4.287 4.350 0.000 0.000 0.193 301 E C 2.026 178.654 176.600 0.046 0.000 0.998 301 E CA 0.597 57.034 56.400 0.061 0.000 0.851 301 E CB 0.013 29.722 29.700 0.015 0.000 0.795 301 E HN 0.081 nan 8.360 nan 0.000 0.492 302 V N 0.628 120.494 119.914 -0.080 0.000 2.446 302 V HA -0.192 3.928 4.120 0.000 0.000 0.244 302 V C 2.203 178.083 176.094 -0.356 0.000 1.039 302 V CA 1.201 63.346 62.300 -0.258 0.000 1.045 302 V CB -0.716 30.790 31.823 -0.528 0.000 0.681 302 V HN 0.151 nan 8.190 nan 0.000 0.459 303 Y N 0.578 120.581 120.300 -0.496 0.000 2.256 303 Y HA -0.277 4.274 4.550 0.000 0.000 0.288 303 Y C 2.196 178.085 175.900 -0.018 0.000 1.155 303 Y CA 1.355 59.314 58.100 -0.233 0.000 1.203 303 Y CB -0.493 38.013 38.460 0.078 0.000 0.980 303 Y HN 0.260 nan 8.280 nan 0.000 0.530 304 F N -0.017 119.793 119.950 -0.234 0.000 2.171 304 F HA -0.200 4.327 4.527 0.001 0.000 0.300 304 F C 1.744 177.411 175.800 -0.220 0.000 1.090 304 F CA 1.772 59.634 58.000 -0.230 0.000 1.293 304 F CB -0.325 38.631 39.000 -0.072 0.000 1.013 304 F HN 0.047 nan 8.300 nan 0.000 0.486 305 L N -0.516 120.669 121.223 -0.063 0.000 2.270 305 L HA -0.082 4.258 4.340 0.000 0.000 0.210 305 L C 2.470 179.306 176.870 -0.058 0.000 1.104 305 L CA 0.825 55.639 54.840 -0.044 0.000 0.804 305 L CB -0.741 41.377 42.059 0.098 0.000 0.937 305 L HN 0.195 nan 8.230 nan 0.000 0.450 306 Q N 0.750 120.502 119.800 -0.079 0.000 2.079 306 Q HA -0.223 4.117 4.340 0.000 0.000 0.200 306 Q C 1.930 177.814 176.000 -0.192 0.000 0.974 306 Q CA 1.539 57.332 55.803 -0.016 0.000 0.840 306 Q CB -0.062 28.587 28.738 -0.148 0.000 0.898 306 Q HN 0.524 nan 8.270 nan 0.000 0.430 307 N N -0.652 117.771 118.700 -0.461 0.000 2.457 307 N HA -0.055 4.685 4.740 0.000 0.000 0.180 307 N C 0.952 176.249 175.510 -0.355 0.000 1.050 307 N CA 0.986 53.755 53.050 -0.468 0.000 0.906 307 N CB 0.271 38.229 38.487 -0.881 0.000 0.968 307 N HN 0.085 nan 8.380 nan 0.000 0.445 308 S N 0.140 115.595 115.700 -0.409 0.000 2.527 308 S HA -0.005 4.465 4.470 0.000 0.000 0.227 308 S C 1.174 175.670 174.600 -0.174 0.000 1.059 308 S CA -0.069 57.910 58.200 -0.368 0.000 0.919 308 S CB 0.323 63.121 63.200 -0.669 0.000 0.805 308 S HN 0.569 nan 8.310 nan 0.000 0.500 309 E N 1.237 121.375 120.200 -0.103 0.000 2.463 309 E HA 0.314 4.664 4.350 0.000 0.000 0.193 309 E C 0.867 177.476 176.600 0.016 0.000 1.041 309 E CA 0.317 56.713 56.400 -0.007 0.000 0.879 309 E CB -0.299 29.445 29.700 0.072 0.000 0.997 309 E HN 0.275 nan 8.360 nan 0.000 0.478 310 G N 1.309 110.099 108.800 -0.017 0.000 2.395 310 G HA2 -0.307 3.653 3.960 0.000 0.000 0.300 310 G HA3 -0.307 3.653 3.960 0.000 0.000 0.300 310 G C 0.448 175.368 174.900 0.034 0.000 0.998 310 G CA 0.707 45.806 45.100 -0.001 0.000 1.046 310 G HN 0.306 nan 8.290 nan 0.000 0.513 311 S N -0.344 115.402 115.700 0.076 0.000 2.582 311 S HA 0.433 4.903 4.470 0.000 0.000 0.234 311 S C 1.574 176.227 174.600 0.088 0.000 0.961 311 S CA 0.222 58.507 58.200 0.141 0.000 0.953 311 S CB 0.240 63.604 63.200 0.273 0.000 0.800 311 S HN 1.168 nan 8.310 nan 0.000 0.471 312 G N 1.591 110.372 108.800 -0.032 0.000 2.380 312 G HA2 0.302 4.263 3.960 0.000 0.000 0.242 312 G HA3 0.302 4.263 3.960 0.000 0.000 0.242 312 G C -0.137 174.741 174.900 -0.037 0.000 1.298 312 G CA -0.326 44.706 45.100 -0.113 0.000 0.878 312 G HN 0.398 nan 8.290 nan 0.000 0.542 313 L N 2.402 123.595 121.223 -0.049 0.000 2.525 313 L HA 0.417 4.757 4.340 0.000 0.000 0.278 313 L C 1.102 177.993 176.870 0.035 0.000 1.218 313 L CA 0.074 54.924 54.840 0.016 0.000 0.878 313 L CB 0.157 42.227 42.059 0.019 0.000 1.127 313 L HN 0.755 nan 8.230 nan 0.000 0.492 314 A N 6.477 129.331 122.820 0.057 0.000 2.445 314 A HA 0.370 4.690 4.320 0.000 0.000 0.242 314 A C -1.546 176.102 177.584 0.107 0.000 1.075 314 A CA -0.692 51.390 52.037 0.075 0.000 0.777 314 A CB -0.467 18.588 19.000 0.092 0.000 1.013 314 A HN 0.815 nan 8.150 nan 0.000 0.493 315 P HA -0.198 nan 4.420 nan 0.000 0.216 315 P C 1.274 178.721 177.300 0.244 0.000 1.153 315 P CA 1.279 64.476 63.100 0.163 0.000 0.858 315 P CB -0.040 31.744 31.700 0.140 0.000 0.789 316 F N 1.056 121.054 119.950 0.081 0.000 2.113 316 F HA -0.147 4.380 4.527 0.001 0.000 0.297 316 F C 1.793 177.704 175.800 0.184 0.000 1.103 316 F CA 1.555 59.623 58.000 0.112 0.000 1.248 316 F CB -0.927 38.096 39.000 0.039 0.000 0.999 316 F HN -0.158 nan 8.300 nan 0.000 0.475 317 D N -0.280 120.137 120.400 0.028 0.000 2.149 317 D HA -0.219 4.421 4.640 0.000 0.000 0.198 317 D C 2.505 178.780 176.300 -0.041 0.000 0.990 317 D CA 1.763 55.722 54.000 -0.069 0.000 0.839 317 D CB -0.702 40.113 40.800 0.024 0.000 0.948 317 D HN 0.348 nan 8.370 nan 0.000 0.460 318 C N 0.166 119.491 119.300 0.043 0.000 2.429 318 C HA -0.152 4.308 4.460 0.000 0.000 0.277 318 C C 2.486 177.501 174.990 0.042 0.000 1.262 318 C CA -0.047 59.000 59.018 0.047 0.000 1.733 318 C CB -1.336 26.457 27.740 0.089 0.000 2.010 318 C HN 0.514 nan 8.230 nan 0.000 0.483 319 W N 1.144 122.390 121.300 -0.089 0.000 2.358 319 W HA -0.065 4.596 4.660 0.001 0.000 0.303 319 W C 2.171 178.583 176.519 -0.179 0.000 1.208 319 W CA 1.229 58.518 57.345 -0.093 0.000 1.274 319 W CB -0.381 29.050 29.460 -0.048 0.000 1.138 319 W HN 0.209 nan 8.180 nan 0.000 0.515 320 L N -0.727 120.383 121.223 -0.188 0.000 2.141 320 L HA -0.257 4.083 4.340 0.000 0.000 0.209 320 L C 2.433 179.136 176.870 -0.279 0.000 1.094 320 L CA 1.159 55.805 54.840 -0.323 0.000 0.763 320 L CB -0.973 40.889 42.059 -0.328 0.000 0.908 320 L HN 0.038 nan 8.230 nan 0.000 0.437 321 C N -0.323 118.865 119.300 -0.187 0.000 2.446 321 C HA -0.109 4.351 4.460 0.000 0.000 0.277 321 C C 2.716 177.605 174.990 -0.168 0.000 1.275 321 C CA 0.339 59.279 59.018 -0.130 0.000 1.727 321 C CB -0.639 27.059 27.740 -0.070 0.000 2.010 321 C HN 0.424 nan 8.230 nan 0.000 0.486 322 L N 0.444 121.535 121.223 -0.219 0.000 2.083 322 L HA -0.162 4.179 4.340 0.000 0.000 0.209 322 L C 2.814 179.487 176.870 -0.327 0.000 1.083 322 L CA 1.539 56.234 54.840 -0.241 0.000 0.752 322 L CB -0.590 41.318 42.059 -0.252 0.000 0.899 322 L HN 0.352 nan 8.230 nan 0.000 0.433 323 R N -0.101 120.094 120.500 -0.508 0.000 2.090 323 R HA -0.104 4.236 4.340 0.000 0.000 0.228 323 R C 2.202 178.334 176.300 -0.280 0.000 1.110 323 R CA 1.331 57.129 56.100 -0.503 0.000 0.973 323 R CB -0.354 29.485 30.300 -0.768 0.000 0.869 323 R HN 0.352 nan 8.270 nan 0.000 0.440 324 G N 0.826 109.498 108.800 -0.212 0.000 2.408 324 G HA2 -0.204 3.756 3.960 0.000 0.000 0.215 324 G HA3 -0.204 3.756 3.960 0.000 0.000 0.215 324 G C 1.428 176.325 174.900 -0.004 0.000 1.156 324 G CA 0.409 45.485 45.100 -0.041 0.000 0.793 324 G HN 0.349 nan 8.290 nan 0.000 0.535 325 I N 0.294 120.833 120.570 -0.051 0.000 2.423 325 I HA -0.180 3.990 4.170 0.000 0.000 0.254 325 I C 2.649 178.745 176.117 -0.035 0.000 1.151 325 I CA 1.215 62.493 61.300 -0.037 0.000 1.421 325 I CB -0.017 37.948 38.000 -0.059 0.000 1.079 325 I HN 0.107 nan 8.210 nan 0.000 0.431 326 K N -0.183 120.184 120.400 -0.054 0.000 2.113 326 K HA -0.211 4.109 4.320 0.000 0.000 0.208 326 K C 1.566 178.155 176.600 -0.018 0.000 1.047 326 K CA 2.053 58.313 56.287 -0.045 0.000 0.928 326 K CB -0.369 32.090 32.500 -0.068 0.000 0.716 326 K HN 0.518 nan 8.250 nan 0.000 0.446 327 T N -1.811 112.747 114.554 0.005 0.000 3.163 327 T HA 0.154 4.504 4.350 0.000 0.000 0.252 327 T C 1.359 176.071 174.700 0.020 0.000 1.056 327 T CA -0.209 61.902 62.100 0.018 0.000 0.947 327 T CB 0.099 68.992 68.868 0.041 0.000 1.016 327 T HN 0.077 nan 8.240 nan 0.000 0.554 328 M N 1.372 120.982 119.600 0.016 0.000 2.080 328 M HA -0.046 4.434 4.480 0.000 0.000 0.260 328 M C 2.480 178.790 176.300 0.017 0.000 1.068 328 M CA 2.134 57.450 55.300 0.027 0.000 1.109 328 M CB -0.431 32.177 32.600 0.012 0.000 1.342 328 M HN 0.476 nan 8.290 nan 0.000 0.405 329 A N 0.040 122.859 122.820 -0.001 0.000 1.898 329 A HA -0.157 4.163 4.320 0.000 0.000 0.216 329 A C 1.973 179.561 177.584 0.007 0.000 1.181 329 A CA 1.510 53.544 52.037 -0.005 0.000 0.620 329 A CB -0.939 18.055 19.000 -0.010 0.000 0.819 329 A HN 0.580 nan 8.150 nan 0.000 0.442 330 L N -0.177 121.051 121.223 0.009 0.000 2.017 330 L HA -0.124 4.217 4.340 0.000 0.000 0.208 330 L C 2.483 179.365 176.870 0.020 0.000 1.073 330 L CA 1.935 56.783 54.840 0.012 0.000 0.745 330 L CB -0.464 41.601 42.059 0.009 0.000 0.894 330 L HN 0.333 nan 8.230 nan 0.000 0.432 331 R N -0.691 119.825 120.500 0.026 0.000 2.075 331 R HA -0.056 4.284 4.340 0.000 0.000 0.232 331 R C 2.329 178.675 176.300 0.075 0.000 1.126 331 R CA 1.732 57.855 56.100 0.038 0.000 0.963 331 R CB -0.422 29.896 30.300 0.029 0.000 0.858 331 R HN 0.390 nan 8.270 nan 0.000 0.435 332 I N 0.741 121.358 120.570 0.077 0.000 2.252 332 I HA -0.248 3.922 4.170 0.000 0.000 0.245 332 I C 2.585 178.737 176.117 0.059 0.000 1.102 332 I CA 1.171 62.515 61.300 0.073 0.000 1.385 332 I CB -0.255 37.732 38.000 -0.022 0.000 1.064 332 I HN 0.282 nan 8.210 nan 0.000 0.414 333 E N 1.241 121.464 120.200 0.038 0.000 2.070 333 E HA -0.339 4.011 4.350 0.000 0.000 0.197 333 E C 2.115 178.744 176.600 0.048 0.000 1.004 333 E CA 1.829 58.252 56.400 0.039 0.000 0.805 333 E CB 0.083 29.799 29.700 0.026 0.000 0.744 333 E HN 0.208 nan 8.360 nan 0.000 0.451 334 K N 0.384 120.809 120.400 0.042 0.000 2.031 334 K HA -0.122 4.198 4.320 0.000 0.000 0.205 334 K C 2.194 178.827 176.600 0.054 0.000 1.049 334 K CA 1.469 57.778 56.287 0.037 0.000 0.939 334 K CB -0.014 32.497 32.500 0.018 0.000 0.717 334 K HN 0.110 nan 8.250 nan 0.000 0.438 335 Q N 0.194 120.040 119.800 0.077 0.000 2.045 335 Q HA -0.280 4.060 4.340 0.000 0.000 0.206 335 Q C 2.265 178.346 176.000 0.134 0.000 0.991 335 Q CA 2.181 58.051 55.803 0.112 0.000 0.851 335 Q CB -0.175 28.668 28.738 0.175 0.000 0.911 335 Q HN 0.481 nan 8.270 nan 0.000 0.418 336 Q N 0.540 120.425 119.800 0.142 0.000 2.096 336 Q HA -0.262 4.078 4.340 0.000 0.000 0.204 336 Q C 1.840 177.922 176.000 0.137 0.000 0.982 336 Q CA 1.682 57.584 55.803 0.165 0.000 0.850 336 Q CB 0.020 28.849 28.738 0.152 0.000 0.901 336 Q HN 0.204 nan 8.270 nan 0.000 0.422 337 E N 0.207 120.467 120.200 0.099 0.000 2.204 337 E HA -0.157 4.193 4.350 0.000 0.000 0.194 337 E C 1.423 178.051 176.600 0.046 0.000 0.989 337 E CA 1.319 57.764 56.400 0.075 0.000 0.824 337 E CB -0.039 29.694 29.700 0.055 0.000 0.756 337 E HN 0.381 nan 8.360 nan 0.000 0.477 338 N N 0.019 118.747 118.700 0.046 0.000 2.171 338 N HA -0.050 4.690 4.740 0.000 0.000 0.184 338 N C 1.497 177.014 175.510 0.011 0.000 1.021 338 N CA 1.404 54.473 53.050 0.032 0.000 0.854 338 N CB -0.542 37.971 38.487 0.044 0.000 0.994 338 N HN 0.285 nan 8.380 nan 0.000 0.426 339 A N 1.253 124.080 122.820 0.013 0.000 1.902 339 A HA -0.153 4.167 4.320 0.000 0.000 0.217 339 A C 2.235 179.538 177.584 -0.469 0.000 1.181 339 A CA 1.323 53.261 52.037 -0.165 0.000 0.623 339 A CB -0.509 18.452 19.000 -0.065 0.000 0.818 339 A HN 0.239 nan 8.150 nan 0.000 0.443 340 R N 0.103 120.507 120.500 -0.160 0.000 2.083 340 R HA -0.167 4.173 4.340 0.000 0.000 0.237 340 R C 1.978 178.222 176.300 -0.093 0.000 1.137 340 R CA 1.978 58.064 56.100 -0.023 0.000 0.951 340 R CB -0.268 30.108 30.300 0.127 0.000 0.851 340 R HN 0.546 nan 8.270 nan 0.000 0.434 341 K N -0.075 120.287 120.400 -0.063 0.000 2.155 341 K HA -0.044 4.277 4.320 0.000 0.000 0.203 341 K C 2.045 178.620 176.600 -0.041 0.000 1.052 341 K CA 1.145 57.412 56.287 -0.032 0.000 0.948 341 K CB 0.029 32.525 32.500 -0.006 0.000 0.728 341 K HN 0.295 nan 8.250 nan 0.000 0.448 342 I N 0.689 121.194 120.570 -0.109 0.000 2.716 342 I HA -0.123 4.048 4.170 0.000 0.000 0.259 342 I C 2.354 178.340 176.117 -0.219 0.000 1.172 342 I CA 0.371 61.642 61.300 -0.048 0.000 1.478 342 I CB -0.171 37.879 38.000 0.083 0.000 1.104 342 I HN 0.091 nan 8.210 nan 0.000 0.439 343 A N 1.000 123.493 122.820 -0.545 0.000 1.897 343 A HA -0.130 4.190 4.320 0.000 0.000 0.215 343 A C 2.355 179.810 177.584 -0.215 0.000 1.181 343 A CA 1.159 52.848 52.037 -0.581 0.000 0.620 343 A CB -0.372 18.200 19.000 -0.713 0.000 0.821 343 A HN 0.267 nan 8.150 nan 0.000 0.443 344 M N -1.939 117.590 119.600 -0.117 0.000 2.175 344 M HA -0.098 4.382 4.480 0.000 0.000 0.264 344 M C 2.270 178.569 176.300 -0.001 0.000 1.063 344 M CA 1.745 57.023 55.300 -0.037 0.000 1.119 344 M CB -0.547 32.051 32.600 -0.003 0.000 1.377 344 M HN 0.656 nan 8.290 nan 0.000 0.415 345 Y N 1.363 121.613 120.300 -0.084 0.000 2.242 345 Y HA -0.120 4.430 4.550 0.000 0.000 0.291 345 Y C 1.849 177.717 175.900 -0.053 0.000 1.137 345 Y CA 1.453 59.527 58.100 -0.044 0.000 1.181 345 Y CB -0.233 38.220 38.460 -0.011 0.000 0.989 345 Y HN 0.065 nan 8.280 nan 0.000 0.527 346 L N -1.113 119.986 121.223 -0.206 0.000 2.179 346 L HA -0.137 4.203 4.340 0.000 0.000 0.208 346 L C 2.663 179.378 176.870 -0.258 0.000 1.096 346 L CA 1.099 55.720 54.840 -0.364 0.000 0.779 346 L CB -0.668 41.165 42.059 -0.377 0.000 0.922 346 L HN 0.158 nan 8.230 nan 0.000 0.443 347 S N 0.023 115.621 115.700 -0.171 0.000 2.370 347 S HA -0.156 4.314 4.470 0.000 0.000 0.226 347 S C 1.781 176.311 174.600 -0.116 0.000 1.033 347 S CA 1.794 59.925 58.200 -0.114 0.000 1.011 347 S CB -0.086 63.068 63.200 -0.077 0.000 0.852 347 S HN 0.581 nan 8.310 nan 0.000 0.457 348 S N 0.244 115.859 115.700 -0.142 0.000 2.622 348 S HA 0.193 4.664 4.470 0.000 0.000 0.236 348 S C 0.066 174.542 174.600 -0.206 0.000 0.956 348 S CA -0.577 57.537 58.200 -0.142 0.000 0.971 348 S CB -0.192 62.940 63.200 -0.114 0.000 0.782 348 S HN 0.529 nan 8.310 nan 0.000 0.468 349 H N 2.268 121.116 119.070 -0.370 0.000 2.527 349 H HA 0.322 4.878 4.556 0.000 0.000 0.321 349 H C -2.141 172.984 175.328 -0.338 0.000 1.087 349 H CA -1.650 54.112 56.048 -0.476 0.000 1.337 349 H CB 1.797 31.095 29.762 -0.773 0.000 1.440 349 H HN -0.007 nan 8.280 nan 0.000 0.490 350 P HA -0.118 nan 4.420 nan 0.000 0.217 350 P C 0.901 178.180 177.300 -0.035 0.000 1.148 350 P CA 1.441 64.423 63.100 -0.197 0.000 0.828 350 P CB 0.275 31.810 31.700 -0.275 0.000 0.783 351 R N -1.345 119.218 120.500 0.104 0.000 2.317 351 R HA 0.174 4.514 4.340 0.000 0.000 0.208 351 R C -0.193 176.171 176.300 0.106 0.000 0.914 351 R CA 0.062 56.227 56.100 0.109 0.000 1.060 351 R CB 0.320 30.714 30.300 0.157 0.000 1.015 351 R HN 0.095 nan 8.270 nan 0.000 0.498 352 V N 1.693 121.637 119.914 0.050 0.000 2.370 352 V HA 0.135 4.256 4.120 0.000 0.000 0.283 352 V C 0.784 176.923 176.094 0.076 0.000 1.023 352 V CA -0.332 62.029 62.300 0.101 0.000 0.857 352 V CB 1.739 33.553 31.823 -0.016 0.000 0.985 352 V HN 0.136 nan 8.190 nan 0.000 0.443 353 K N 2.985 123.449 120.400 0.107 0.000 2.186 353 K HA 0.162 4.482 4.320 0.000 0.000 0.202 353 K C 0.607 177.222 176.600 0.024 0.000 1.052 353 K CA 0.731 57.054 56.287 0.059 0.000 0.965 353 K CB 0.402 32.943 32.500 0.068 0.000 0.746 353 K HN 0.457 nan 8.250 nan 0.000 0.457 354 K N 0.360 120.778 120.400 0.029 0.000 2.568 354 K HA 0.306 4.627 4.320 0.000 0.000 0.273 354 K C -1.968 174.567 176.600 -0.107 0.000 0.951 354 K CA -0.509 55.719 56.287 -0.099 0.000 0.854 354 K CB 2.534 34.915 32.500 -0.198 0.000 1.424 354 K HN -0.254 nan 8.250 nan 0.000 0.427 355 V N 3.520 123.312 119.914 -0.203 0.000 2.525 355 V HA 0.395 4.515 4.120 0.000 0.000 0.299 355 V C -1.507 174.510 176.094 -0.127 0.000 1.034 355 V CA -0.794 61.476 62.300 -0.051 0.000 0.863 355 V CB 1.337 33.171 31.823 0.020 0.000 0.999 355 V HN 0.615 nan 8.190 nan 0.000 0.423 356 Y N 4.965 125.432 120.300 0.277 0.000 2.341 356 Y HA 0.688 5.238 4.550 0.000 0.000 0.340 356 Y C -0.492 175.547 175.900 0.232 0.000 0.997 356 Y CA -0.527 57.712 58.100 0.232 0.000 1.149 356 Y CB 1.186 39.779 38.460 0.222 0.000 1.171 356 Y HN 0.639 nan 8.280 nan 0.000 0.494 357 Y N 1.481 121.717 120.300 -0.106 0.000 2.246 357 Y HA 0.416 4.966 4.550 0.001 0.000 0.315 357 Y C 0.089 175.703 175.900 -0.477 0.000 1.251 357 Y CA -1.440 56.545 58.100 -0.192 0.000 1.212 357 Y CB 0.697 39.120 38.460 -0.062 0.000 1.277 357 Y HN 0.629 nan 8.280 nan 0.000 0.398 358 A N 3.226 125.488 122.820 -0.931 0.000 2.186 358 A HA -0.003 4.318 4.320 0.000 0.000 0.219 358 A C 1.938 179.401 177.584 -0.201 0.000 1.159 358 A CA 1.909 53.603 52.037 -0.572 0.000 0.680 358 A CB -0.742 17.930 19.000 -0.547 0.000 0.787 358 A HN 1.206 nan 8.150 nan 0.000 0.467 359 G N -0.825 107.491 108.800 -0.807 0.000 2.551 359 G HA2 0.243 4.203 3.960 0.000 0.000 0.216 359 G HA3 0.243 4.203 3.960 0.000 0.000 0.216 359 G C 0.602 175.499 174.900 -0.005 0.000 1.137 359 G CA -0.226 44.722 45.100 -0.254 0.000 0.798 359 G HN 0.418 nan 8.290 nan 0.000 0.536 360 L N 1.271 122.459 121.223 -0.058 0.000 2.455 360 L HA 0.140 4.481 4.340 0.000 0.000 0.272 360 L C -1.061 175.695 176.870 -0.191 0.000 1.174 360 L CA -1.376 53.457 54.840 -0.011 0.000 0.869 360 L CB 1.436 43.527 42.059 0.052 0.000 1.130 360 L HN 0.000 nan 8.230 nan 0.000 0.474 361 P HA -0.203 nan 4.420 nan 0.000 0.217 361 P C 0.854 177.950 177.300 -0.340 0.000 1.148 361 P CA 1.053 63.812 63.100 -0.567 0.000 0.828 361 P CB 0.184 31.717 31.700 -0.277 0.000 0.783 362 D N -1.920 118.397 120.400 -0.138 0.000 2.363 362 D HA -0.091 4.549 4.640 0.000 0.000 0.226 362 D C 0.112 176.440 176.300 0.046 0.000 1.020 362 D CA 0.192 54.167 54.000 -0.041 0.000 0.892 362 D CB -0.571 40.216 40.800 -0.022 0.000 0.900 362 D HN 0.198 nan 8.370 nan 0.000 0.531 363 H N 0.833 119.890 119.070 -0.022 0.000 2.819 363 H HA 0.218 4.774 4.556 0.001 0.000 0.303 363 H C -2.264 173.134 175.328 0.116 0.000 1.058 363 H CA -1.618 54.472 56.048 0.070 0.000 1.471 363 H CB 0.771 30.596 29.762 0.104 0.000 1.480 363 H HN -0.135 nan 8.280 nan 0.000 0.517 364 P HA 0.102 nan 4.420 nan 0.000 0.260 364 P C 0.611 177.733 177.300 -0.297 0.000 1.207 364 P CA 1.260 64.226 63.100 -0.224 0.000 0.780 364 P CB 0.617 32.210 31.700 -0.179 0.000 0.789 365 G N 2.530 111.317 108.800 -0.022 0.000 2.284 365 G HA2 -0.282 3.679 3.960 0.000 0.000 0.201 365 G HA3 -0.282 3.679 3.960 0.000 0.000 0.201 365 G C 1.049 176.100 174.900 0.253 0.000 0.998 365 G CA 0.396 45.543 45.100 0.078 0.000 0.651 365 G HN 0.587 nan 8.290 nan 0.000 0.489 366 H N 0.514 119.719 119.070 0.225 0.000 2.268 366 H HA -0.285 4.271 4.556 0.000 0.000 0.288 366 H C 2.079 177.648 175.328 0.403 0.000 1.088 366 H CA 3.287 59.542 56.048 0.345 0.000 1.182 366 H CB -0.626 29.285 29.762 0.249 0.000 1.348 366 H HN 0.653 nan 8.280 nan 0.000 0.499 367 H N -0.888 118.311 119.070 0.215 0.000 2.387 367 H HA -0.126 4.430 4.556 0.000 0.000 0.299 367 H C 2.255 177.650 175.328 0.111 0.000 1.099 367 H CA 1.700 57.816 56.048 0.112 0.000 1.315 367 H CB -0.361 29.477 29.762 0.126 0.000 1.380 367 H HN 0.386 nan 8.280 nan 0.000 0.513 368 L N 0.019 121.350 121.223 0.180 0.000 2.017 368 L HA -0.145 4.195 4.340 0.000 0.000 0.208 368 L C 2.314 179.198 176.870 0.023 0.000 1.073 368 L CA 2.514 57.412 54.840 0.097 0.000 0.745 368 L CB -1.360 40.773 42.059 0.123 0.000 0.894 368 L HN 0.458 nan 8.230 nan 0.000 0.432 369 H N -0.764 118.288 119.070 -0.030 0.000 2.267 369 H HA -0.224 4.332 4.556 0.000 0.000 0.297 369 H C 1.714 176.889 175.328 -0.255 0.000 1.080 369 H CA 2.454 58.415 56.048 -0.145 0.000 1.278 369 H CB -0.625 29.021 29.762 -0.193 0.000 1.365 369 H HN 0.384 nan 8.280 nan 0.000 0.489 370 F N 0.353 120.142 119.950 -0.269 0.000 2.722 370 F HA -0.052 4.476 4.527 0.000 0.000 0.298 370 F C 2.461 178.068 175.800 -0.321 0.000 1.175 370 F CA 0.884 58.682 58.000 -0.336 0.000 1.462 370 F CB -0.170 38.647 39.000 -0.305 0.000 1.111 370 F HN 0.327 nan 8.300 nan 0.000 0.592 371 S N -0.212 115.369 115.700 -0.198 0.000 2.503 371 S HA -0.072 4.398 4.470 0.000 0.000 0.217 371 S C 1.255 175.762 174.600 -0.154 0.000 0.999 371 S CA 0.256 58.348 58.200 -0.181 0.000 0.914 371 S CB -0.251 62.842 63.200 -0.179 0.000 0.782 371 S HN 0.632 nan 8.310 nan 0.000 0.520 372 Q N 0.122 119.788 119.800 -0.224 0.000 2.084 372 Q HA 0.749 5.090 4.340 0.000 0.000 0.230 372 Q C -0.095 175.708 176.000 -0.328 0.000 0.806 372 Q CA -0.303 55.370 55.803 -0.217 0.000 1.083 372 Q CB 0.862 29.503 28.738 -0.162 0.000 1.208 372 Q HN 0.458 nan 8.270 nan 0.000 0.462 373 A N 0.757 123.310 122.820 -0.446 0.000 2.597 373 A HA 0.463 4.783 4.320 0.000 0.000 0.292 373 A C -0.895 176.442 177.584 -0.411 0.000 1.057 373 A CA -0.802 50.926 52.037 -0.515 0.000 0.674 373 A CB 1.259 19.703 19.000 -0.926 0.000 1.278 373 A HN 0.149 nan 8.150 nan 0.000 0.416 374 K N 0.304 120.559 120.400 -0.242 0.000 2.358 374 K HA 0.405 4.726 4.320 0.000 0.000 0.197 374 K C 0.600 177.208 176.600 0.014 0.000 1.025 374 K CA 0.714 56.967 56.287 -0.056 0.000 1.104 374 K CB 0.978 33.468 32.500 -0.017 0.000 0.855 374 K HN 0.998 nan 8.250 nan 0.000 0.531 375 G N -0.396 108.286 108.800 -0.196 0.000 2.632 375 G HA2 0.415 4.375 3.960 0.000 0.000 0.292 375 G HA3 0.415 4.375 3.960 0.000 0.000 0.292 375 G C -0.211 174.625 174.900 -0.108 0.000 1.465 375 G CA -0.375 44.709 45.100 -0.027 0.000 0.824 375 G HN -0.064 nan 8.290 nan 0.000 0.509 376 A N -0.699 122.115 122.820 -0.010 0.000 2.016 376 A HA 0.605 4.925 4.320 0.000 0.000 0.217 376 A C 1.695 179.307 177.584 0.047 0.000 1.162 376 A CA 1.949 53.882 52.037 -0.174 0.000 0.662 376 A CB -0.693 18.036 19.000 -0.451 0.000 0.812 376 A HN 2.789 nan 8.150 nan 0.000 0.450 377 G N -1.652 107.252 108.800 0.173 0.000 2.466 377 G HA2 0.128 4.088 3.960 0.000 0.000 0.316 377 G HA3 0.128 4.088 3.960 0.000 0.000 0.316 377 G C 0.247 175.350 174.900 0.338 0.000 1.270 377 G CA 0.406 45.621 45.100 0.192 0.000 0.982 377 G HN 1.396 nan 8.290 nan 0.000 0.506 378 S N -1.865 114.042 115.700 0.345 0.000 2.900 378 S HA 0.567 5.037 4.470 0.000 0.000 0.253 378 S C 0.015 174.816 174.600 0.335 0.000 1.029 378 S CA 0.627 59.027 58.200 0.333 0.000 1.096 378 S CB 0.797 64.200 63.200 0.339 0.000 1.067 378 S HN 1.432 nan 8.310 nan 0.000 0.610 379 V N 3.324 123.417 119.914 0.299 0.000 2.495 379 V HA 0.843 4.963 4.120 0.000 0.000 0.298 379 V C -0.583 175.672 176.094 0.267 0.000 1.031 379 V CA -0.754 61.630 62.300 0.139 0.000 0.871 379 V CB 0.888 32.668 31.823 -0.071 0.000 0.988 379 V HN 0.586 nan 8.190 nan 0.000 0.432 380 F N 1.695 121.689 119.950 0.073 0.000 2.779 380 F HA 0.932 5.459 4.527 0.000 0.000 0.316 380 F C -0.418 175.498 175.800 0.193 0.000 1.164 380 F CA -0.771 57.307 58.000 0.130 0.000 0.924 380 F CB 1.563 40.564 39.000 0.001 0.000 1.348 380 F HN 0.467 nan 8.300 nan 0.000 0.467 381 S N 0.170 116.130 115.700 0.433 0.000 2.671 381 S HA 0.912 5.382 4.470 0.000 0.000 0.277 381 S C -1.373 173.644 174.600 0.694 0.000 1.165 381 S CA -0.779 57.647 58.200 0.375 0.000 0.822 381 S CB 2.341 65.645 63.200 0.174 0.000 1.150 381 S HN 1.461 nan 8.310 nan 0.000 0.479 382 F N -1.616 118.489 119.950 0.259 0.000 2.686 382 F HA 0.828 5.356 4.527 0.000 0.000 0.311 382 F C -1.634 174.276 175.800 0.183 0.000 1.128 382 F CA -1.452 56.685 58.000 0.228 0.000 0.946 382 F CB 0.809 39.915 39.000 0.177 0.000 1.336 382 F HN 0.579 nan 8.300 nan 0.000 0.457 383 I N 0.824 121.538 120.570 0.241 0.000 2.648 383 I HA 0.474 4.644 4.170 0.000 0.000 0.304 383 I C 0.231 176.440 176.117 0.153 0.000 1.009 383 I CA -0.646 60.720 61.300 0.111 0.000 1.114 383 I CB 2.582 40.675 38.000 0.156 0.000 1.293 383 I HN 0.948 nan 8.210 nan 0.000 0.449 384 T N -1.352 113.253 114.554 0.085 0.000 3.130 384 T HA 0.226 4.576 4.350 0.000 0.000 0.288 384 T C 1.211 175.962 174.700 0.085 0.000 0.936 384 T CA 0.285 62.461 62.100 0.126 0.000 0.897 384 T CB 0.590 69.546 68.868 0.146 0.000 1.178 384 T HN 0.995 nan 8.240 nan 0.000 0.543 385 G N 1.379 110.215 108.800 0.059 0.000 2.216 385 G HA2 -0.291 3.669 3.960 0.000 0.000 0.269 385 G HA3 -0.291 3.669 3.960 0.000 0.000 0.269 385 G C 0.264 175.193 174.900 0.048 0.000 0.981 385 G CA 0.611 45.741 45.100 0.052 0.000 0.658 385 G HN 1.190 nan 8.290 nan 0.000 0.539 386 S N -0.569 115.156 115.700 0.043 0.000 2.653 386 S HA 0.522 4.993 4.470 0.000 0.000 0.272 386 S C 1.455 176.047 174.600 -0.013 0.000 1.221 386 S CA 0.142 58.368 58.200 0.043 0.000 1.149 386 S CB 1.192 64.448 63.200 0.094 0.000 1.029 386 S HN 0.560 nan 8.310 nan 0.000 0.481 387 V N 4.637 124.545 119.914 -0.009 0.000 2.380 387 V HA -0.209 3.912 4.120 0.000 0.000 0.251 387 V C 2.746 178.806 176.094 -0.056 0.000 1.063 387 V CA 2.473 64.750 62.300 -0.038 0.000 1.055 387 V CB -1.040 30.773 31.823 -0.016 0.000 0.657 387 V HN 0.898 nan 8.190 nan 0.000 0.455 388 A N -0.579 122.238 122.820 -0.005 0.000 2.066 388 A HA -0.078 4.242 4.320 0.000 0.000 0.218 388 A C 2.084 179.473 177.584 -0.324 0.000 1.157 388 A CA 1.630 53.677 52.037 0.016 0.000 0.670 388 A CB -0.323 18.822 19.000 0.241 0.000 0.804 388 A HN 0.494 nan 8.150 nan 0.000 0.453 389 L N -0.881 120.043 121.223 -0.498 0.000 2.162 389 L HA 0.063 4.403 4.340 0.000 0.000 0.205 389 L C 2.325 178.889 176.870 -0.511 0.000 1.086 389 L CA 2.305 56.542 54.840 -1.004 0.000 0.778 389 L CB -0.563 41.214 42.059 -0.470 0.000 0.928 389 L HN 0.191 nan 8.230 nan 0.000 0.446 390 S N -0.037 115.489 115.700 -0.289 0.000 2.356 390 S HA -0.172 4.298 4.470 0.000 0.000 0.223 390 S C 1.902 176.371 174.600 -0.218 0.000 1.032 390 S CA 1.535 59.590 58.200 -0.242 0.000 1.005 390 S CB -0.253 62.822 63.200 -0.208 0.000 0.867 390 S HN 0.438 nan 8.310 nan 0.000 0.449 391 K N 0.368 120.664 120.400 -0.172 0.000 2.063 391 K HA -0.159 4.161 4.320 0.000 0.000 0.208 391 K C 2.215 178.737 176.600 -0.130 0.000 1.048 391 K CA 1.331 57.544 56.287 -0.124 0.000 0.928 391 K CB -0.338 32.120 32.500 -0.071 0.000 0.713 391 K HN 0.431 nan 8.250 nan 0.000 0.442 392 H N 1.495 120.401 119.070 -0.273 0.000 2.319 392 H HA -0.099 4.458 4.556 0.000 0.000 0.299 392 H C 2.002 177.174 175.328 -0.260 0.000 1.092 392 H CA 1.560 57.454 56.048 -0.256 0.000 1.302 392 H CB -0.106 29.414 29.762 -0.403 0.000 1.373 392 H HN 0.099 nan 8.280 nan 0.000 0.497 393 L N 0.089 121.202 121.223 -0.183 0.000 2.012 393 L HA -0.190 4.150 4.340 0.000 0.000 0.210 393 L C 2.998 179.706 176.870 -0.270 0.000 1.073 393 L CA 1.271 55.945 54.840 -0.277 0.000 0.748 393 L CB -0.659 41.188 42.059 -0.355 0.000 0.891 393 L HN 0.115 nan 8.230 nan 0.000 0.431 394 V N 0.064 119.841 119.914 -0.228 0.000 2.287 394 V HA -0.287 3.834 4.120 0.000 0.000 0.248 394 V C 2.194 178.198 176.094 -0.150 0.000 1.053 394 V CA 2.062 64.253 62.300 -0.181 0.000 1.027 394 V CB -0.511 31.223 31.823 -0.148 0.000 0.646 394 V HN 0.499 nan 8.190 nan 0.000 0.447 395 E N -0.936 119.163 120.200 -0.170 0.000 2.442 395 E HA -0.036 4.314 4.350 0.000 0.000 0.195 395 E C 2.014 178.495 176.600 -0.198 0.000 1.030 395 E CA 0.915 57.224 56.400 -0.152 0.000 0.869 395 E CB 0.095 29.718 29.700 -0.129 0.000 0.857 395 E HN 0.559 nan 8.360 nan 0.000 0.505 396 T N 0.534 114.909 114.554 -0.299 0.000 3.039 396 T HA -0.040 4.310 4.350 0.000 0.000 0.250 396 T C 1.036 175.618 174.700 -0.197 0.000 1.052 396 T CA 0.640 62.544 62.100 -0.327 0.000 1.125 396 T CB 0.040 68.544 68.868 -0.606 0.000 0.908 396 T HN 0.270 nan 8.240 nan 0.000 0.473 397 T N 1.155 115.609 114.554 -0.167 0.000 2.933 397 T HA 0.366 4.716 4.350 0.000 0.000 0.306 397 T C 1.159 175.832 174.700 -0.045 0.000 1.045 397 T CA 0.276 62.328 62.100 -0.079 0.000 1.143 397 T CB 0.880 69.711 68.868 -0.062 0.000 1.003 397 T HN 0.319 nan 8.240 nan 0.000 0.540 398 K N 1.161 121.483 120.400 -0.129 0.000 2.356 398 K HA 0.197 4.517 4.320 0.000 0.000 0.195 398 K C 1.387 177.881 176.600 -0.178 0.000 1.037 398 K CA 0.418 56.567 56.287 -0.231 0.000 1.014 398 K CB -0.650 31.593 32.500 -0.428 0.000 0.815 398 K HN 0.950 nan 8.250 nan 0.000 0.507 399 Y N -1.301 119.088 120.300 0.148 0.000 2.467 399 Y HA 0.376 4.926 4.550 0.000 0.000 0.250 399 Y C -0.246 175.589 175.900 -0.108 0.000 1.155 399 Y CA -1.080 57.022 58.100 0.003 0.000 1.249 399 Y CB 0.569 38.973 38.460 -0.094 0.000 1.146 399 Y HN 0.118 nan 8.280 nan 0.000 0.524 400 F N -0.206 119.800 119.950 0.094 0.000 2.469 400 F HA 0.430 4.957 4.527 0.000 0.000 0.332 400 F C 0.259 176.069 175.800 0.017 0.000 1.103 400 F CA -1.205 56.826 58.000 0.051 0.000 0.979 400 F CB 1.494 40.512 39.000 0.030 0.000 1.137 400 F HN -0.361 nan 8.300 nan 0.000 0.463 401 S N 3.214 119.015 115.700 0.169 0.000 2.541 401 S HA 0.559 5.030 4.470 0.000 0.000 0.283 401 S C -0.157 174.490 174.600 0.079 0.000 1.196 401 S CA -0.675 57.580 58.200 0.091 0.000 1.062 401 S CB 0.876 64.105 63.200 0.048 0.000 1.009 401 S HN 0.382 nan 8.310 nan 0.000 0.502 402 I N 2.998 123.594 120.570 0.042 0.000 2.347 402 I HA 0.491 4.662 4.170 0.000 0.000 0.294 402 I C 0.390 176.517 176.117 0.015 0.000 1.090 402 I CA 0.028 61.340 61.300 0.020 0.000 1.314 402 I CB -0.247 37.750 38.000 -0.004 0.000 1.423 402 I HN 0.666 nan 8.210 nan 0.000 0.503 403 A N 5.483 128.315 122.820 0.019 0.000 2.601 403 A HA 0.730 5.050 4.320 0.000 0.000 0.291 403 A C -0.536 177.058 177.584 0.017 0.000 1.075 403 A CA -0.682 51.362 52.037 0.012 0.000 0.671 403 A CB 1.226 20.230 19.000 0.006 0.000 1.277 403 A HN 0.414 nan 8.150 nan 0.000 0.417 404 V N -0.269 119.654 119.914 0.015 0.000 3.295 404 V HA 0.815 4.936 4.120 0.000 0.000 0.308 404 V C 0.730 176.825 176.094 0.003 0.000 1.068 404 V CA 0.353 62.672 62.300 0.032 0.000 1.062 404 V CB 0.397 32.247 31.823 0.046 0.000 1.162 404 V HN 3.062 nan 8.190 nan 0.000 0.456 405 S N 0.451 116.164 115.700 0.023 0.000 3.585 405 S HA -0.066 4.404 4.470 0.000 0.000 0.638 405 S C -0.707 173.846 174.600 -0.080 0.000 2.340 405 S CA 0.887 58.996 58.200 -0.151 0.000 2.517 405 S CB -1.835 61.151 63.200 -0.357 0.000 0.329 405 S HN 2.621 nan 8.310 nan 0.000 1.795 406 F N -3.453 116.410 119.950 -0.144 0.000 3.052 406 F HA 0.763 5.290 4.527 0.001 0.000 0.323 406 F C 1.205 176.739 175.800 -0.443 0.000 1.178 406 F CA -0.323 57.549 58.000 -0.213 0.000 0.892 406 F CB 0.630 39.539 39.000 -0.151 0.000 1.416 406 F HN 2.197 nan 8.300 nan 0.000 0.488 407 G N 0.536 109.114 108.800 -0.369 0.000 2.136 407 G HA2 0.022 3.982 3.960 0.000 0.000 0.242 407 G HA3 0.022 3.982 3.960 0.000 0.000 0.242 407 G C -0.142 174.469 174.900 -0.482 0.000 0.989 407 G CA 0.182 44.707 45.100 -0.958 0.000 0.682 407 G HN 1.500 nan 8.290 nan 0.000 0.522 408 S N -1.359 114.172 115.700 -0.281 0.000 2.722 408 S HA 0.690 5.161 4.470 0.000 0.000 0.292 408 S C 1.673 176.172 174.600 -0.170 0.000 1.135 408 S CA 0.189 58.258 58.200 -0.218 0.000 1.003 408 S CB 1.925 65.025 63.200 -0.166 0.000 1.067 408 S HN 1.470 nan 8.310 nan 0.000 0.546 409 V N -2.402 117.389 119.914 -0.205 0.000 2.913 409 V HA 0.175 4.295 4.120 0.000 0.000 0.260 409 V C 0.725 176.752 176.094 -0.112 0.000 1.098 409 V CA 1.171 63.376 62.300 -0.159 0.000 1.121 409 V CB -1.372 30.330 31.823 -0.201 0.000 0.714 409 V HN 0.751 nan 8.190 nan 0.000 0.487 410 K N 1.884 122.222 120.400 -0.103 0.000 2.172 410 K HA 0.412 4.732 4.320 0.000 0.000 0.276 410 K C -0.072 176.472 176.600 -0.092 0.000 1.013 410 K CA -0.045 56.188 56.287 -0.090 0.000 0.913 410 K CB 1.144 33.608 32.500 -0.059 0.000 1.055 410 K HN 0.397 nan 8.250 nan 0.000 0.461 411 S N 4.053 119.664 115.700 -0.148 0.000 2.549 411 S HA 0.362 4.832 4.470 0.000 0.000 0.279 411 S C -0.129 174.455 174.600 -0.028 0.000 1.321 411 S CA -0.649 57.456 58.200 -0.158 0.000 1.054 411 S CB 0.152 63.061 63.200 -0.484 0.000 0.899 411 S HN 0.450 nan 8.310 nan 0.000 0.497 412 L N 2.888 124.168 121.223 0.095 0.000 2.319 412 L HA 0.734 5.075 4.340 0.000 0.000 0.267 412 L C -0.467 176.546 176.870 0.238 0.000 1.011 412 L CA -0.846 54.079 54.840 0.141 0.000 0.818 412 L CB 1.506 43.607 42.059 0.069 0.000 1.316 412 L HN 0.564 nan 8.230 nan 0.000 0.432 413 I N 1.046 121.713 120.570 0.163 0.000 2.752 413 I HA 0.596 4.767 4.170 0.000 0.000 0.295 413 I C -0.762 175.350 176.117 -0.007 0.000 1.219 413 I CA 0.285 61.620 61.300 0.058 0.000 1.030 413 I CB 2.160 40.145 38.000 -0.025 0.000 1.259 413 I HN 0.862 nan 8.210 nan 0.000 0.423 414 S N 5.675 121.340 115.700 -0.057 0.000 2.661 414 S HA 0.632 5.103 4.470 0.000 0.000 0.268 414 S C -1.253 173.285 174.600 -0.104 0.000 1.162 414 S CA -0.994 57.169 58.200 -0.063 0.000 0.817 414 S CB 1.562 64.747 63.200 -0.024 0.000 1.141 414 S HN 0.561 nan 8.310 nan 0.000 0.477 415 M N 1.535 121.082 119.600 -0.088 0.000 1.999 415 M HA 0.379 4.860 4.480 0.000 0.000 0.299 415 M C -2.416 173.844 176.300 -0.067 0.000 0.900 415 M CA -1.896 53.342 55.300 -0.103 0.000 0.904 415 M CB 2.094 34.631 32.600 -0.105 0.000 1.477 415 M HN 0.470 nan 8.290 nan 0.000 0.403 416 P HA -0.075 nan 4.420 nan 0.000 0.226 416 P C 1.069 178.345 177.300 -0.039 0.000 1.153 416 P CA 0.991 64.071 63.100 -0.033 0.000 0.777 416 P CB -0.175 31.511 31.700 -0.023 0.000 0.794 417 C N -3.501 115.768 119.300 -0.052 0.000 2.457 417 C HA 0.124 4.584 4.460 0.000 0.000 0.278 417 C C 2.465 177.430 174.990 -0.041 0.000 1.309 417 C CA 0.806 59.795 59.018 -0.048 0.000 1.735 417 C CB -1.971 25.737 27.740 -0.054 0.000 1.992 417 C HN 0.233 nan 8.230 nan 0.000 0.493 418 F N -0.535 119.389 119.950 -0.044 0.000 2.729 418 F HA 0.762 5.289 4.527 0.000 0.000 0.315 418 F C 1.820 177.600 175.800 -0.034 0.000 1.102 418 F CA 0.645 58.623 58.000 -0.037 0.000 1.204 418 F CB -0.719 38.258 39.000 -0.038 0.000 1.052 418 F HN 0.426 nan 8.300 nan 0.000 0.551 419 M N -0.921 118.658 119.600 -0.034 0.000 2.741 419 M HA 0.593 5.073 4.480 0.000 0.000 0.211 419 M C 2.006 178.293 176.300 -0.022 0.000 1.811 419 M CA 1.143 56.426 55.300 -0.028 0.000 1.185 419 M CB -0.994 31.588 32.600 -0.030 0.000 1.320 419 M HN 0.926 nan 8.290 nan 0.000 0.583 420 S N 0.600 116.289 115.700 -0.019 0.000 2.894 420 S HA 0.398 4.869 4.470 0.000 0.000 0.231 420 S C 0.645 175.227 174.600 -0.030 0.000 0.971 420 S CA 1.548 59.740 58.200 -0.013 0.000 1.005 420 S CB -1.880 61.322 63.200 0.004 0.000 0.799 420 S HN 2.381 nan 8.310 nan 0.000 0.527 421 H N -2.315 116.736 119.070 -0.031 0.000 3.700 421 H HA 0.697 5.253 4.556 0.000 0.000 0.401 421 H C 0.785 176.095 175.328 -0.029 0.000 1.465 421 H CA 0.150 56.177 56.048 -0.036 0.000 1.454 421 H CB -0.757 28.980 29.762 -0.041 0.000 2.669 421 H HN 0.630 nan 8.280 nan 0.000 0.676 422 A N 0.187 122.992 122.820 -0.025 0.000 2.067 422 A HA 0.295 4.615 4.320 0.000 0.000 0.219 422 A C 2.500 180.072 177.584 -0.020 0.000 1.158 422 A CA 1.985 54.010 52.037 -0.021 0.000 0.661 422 A CB -0.652 18.337 19.000 -0.018 0.000 0.801 422 A HN 1.615 nan 8.150 nan 0.000 0.452 423 S N -0.773 114.914 115.700 -0.022 0.000 2.701 423 S HA 0.504 4.974 4.470 0.000 0.000 0.220 423 S C 0.683 175.270 174.600 -0.022 0.000 0.954 423 S CA 0.447 58.635 58.200 -0.020 0.000 0.936 423 S CB -1.148 62.039 63.200 -0.022 0.000 0.777 423 S HN 1.070 nan 8.310 nan 0.000 0.518 424 I N 1.416 121.972 120.570 -0.024 0.000 2.291 424 I HA 0.780 4.950 4.170 0.000 0.000 0.292 424 I C -0.750 175.355 176.117 -0.020 0.000 1.064 424 I CA -1.673 59.612 61.300 -0.024 0.000 1.269 424 I CB -0.295 37.688 38.000 -0.028 0.000 1.418 424 I HN 0.312 nan 8.210 nan 0.000 0.485 425 P HA 0.529 nan 4.420 nan 0.000 0.327 425 P C 1.340 178.632 177.300 -0.013 0.000 1.342 425 P CA 1.515 64.607 63.100 -0.014 0.000 0.761 425 P CB 0.527 32.219 31.700 -0.012 0.000 1.675 426 A N -2.473 120.341 122.820 -0.010 0.000 2.081 426 A HA 0.385 4.705 4.320 0.000 0.000 0.214 426 A C 2.041 179.619 177.584 -0.009 0.000 1.158 426 A CA 1.921 53.953 52.037 -0.009 0.000 0.724 426 A CB -0.585 18.412 19.000 -0.005 0.000 0.826 426 A HN 0.626 nan 8.150 nan 0.000 0.463 427 E N -1.095 119.098 120.200 -0.011 0.000 2.413 427 E HA 0.471 4.822 4.350 0.000 0.000 0.203 427 E C 1.784 178.374 176.600 -0.016 0.000 0.957 427 E CA 0.826 57.219 56.400 -0.012 0.000 0.950 427 E CB -1.072 28.622 29.700 -0.010 0.000 0.957 427 E HN 0.886 nan 8.360 nan 0.000 0.497 428 V N 0.270 120.173 119.914 -0.018 0.000 2.871 428 V HA 0.230 4.351 4.120 0.000 0.000 0.256 428 V C 2.617 178.696 176.094 -0.025 0.000 1.082 428 V CA 2.596 64.883 62.300 -0.022 0.000 1.105 428 V CB -0.773 31.036 31.823 -0.023 0.000 0.713 428 V HN 0.557 nan 8.190 nan 0.000 0.473 429 R N -0.319 120.167 120.500 -0.023 0.000 2.206 429 R HA 0.341 4.681 4.340 0.000 0.000 0.198 429 R C 2.063 178.350 176.300 -0.022 0.000 0.986 429 R CA 1.737 57.822 56.100 -0.025 0.000 1.029 429 R CB -1.071 29.215 30.300 -0.023 0.000 0.966 429 R HN 0.817 nan 8.270 nan 0.000 0.487 430 E N 0.171 120.361 120.200 -0.017 0.000 2.216 430 E HA 0.356 4.707 4.350 0.000 0.000 0.192 430 E C 2.095 178.685 176.600 -0.016 0.000 0.988 430 E CA 0.882 57.273 56.400 -0.014 0.000 0.834 430 E CB -0.340 29.355 29.700 -0.009 0.000 0.772 430 E HN 0.803 nan 8.360 nan 0.000 0.479 431 A N -0.396 122.412 122.820 -0.020 0.000 2.259 431 A HA 0.502 4.822 4.320 0.000 0.000 0.208 431 A C 1.570 179.137 177.584 -0.029 0.000 1.201 431 A CA 1.029 53.053 52.037 -0.023 0.000 0.824 431 A CB -0.477 18.509 19.000 -0.024 0.000 0.838 431 A HN 0.714 nan 8.150 nan 0.000 0.485 432 R N -0.048 120.434 120.500 -0.029 0.000 2.575 432 R HA 0.531 4.872 4.340 0.000 0.000 0.292 432 R C 0.319 176.599 176.300 -0.034 0.000 1.246 432 R CA -0.041 56.038 56.100 -0.035 0.000 0.973 432 R CB -0.544 29.732 30.300 -0.040 0.000 1.187 432 R HN 1.063 nan 8.270 nan 0.000 0.478 433 G N 1.624 110.404 108.800 -0.034 0.000 2.148 433 G HA2 0.409 4.369 3.960 0.000 0.000 0.275 433 G HA3 0.409 4.369 3.960 0.000 0.000 0.275 433 G C -0.066 174.803 174.900 -0.052 0.000 0.979 433 G CA 1.247 46.325 45.100 -0.036 0.000 1.154 433 G HN 1.494 nan 8.290 nan 0.000 0.377 434 L N 1.401 122.598 121.223 -0.042 0.000 3.118 434 L HA 0.709 5.049 4.340 0.000 0.000 0.269 434 L C -0.616 176.238 176.870 -0.026 0.000 0.984 434 L CA -0.082 54.728 54.840 -0.049 0.000 1.013 434 L CB 1.809 43.837 42.059 -0.052 0.000 1.521 434 L HN 0.731 nan 8.230 nan 0.000 0.400 435 T N -1.435 113.106 114.554 -0.022 0.000 3.011 435 T HA 0.382 4.732 4.350 0.000 0.000 0.303 435 T C 0.629 175.315 174.700 -0.024 0.000 0.997 435 T CA 0.222 62.315 62.100 -0.011 0.000 1.007 435 T CB 1.414 70.290 68.868 0.013 0.000 1.017 435 T HN 0.875 nan 8.240 nan 0.000 0.443 436 E N 1.880 122.065 120.200 -0.024 0.000 2.507 436 E HA -0.353 3.998 4.350 0.000 0.000 0.242 436 E C 1.412 177.983 176.600 -0.048 0.000 1.169 436 E CA 2.751 59.132 56.400 -0.032 0.000 0.972 436 E CB 0.053 29.741 29.700 -0.020 0.000 0.806 436 E HN 0.864 nan 8.360 nan 0.000 0.449 437 D N -0.396 119.975 120.400 -0.048 0.000 2.360 437 D HA -0.073 4.568 4.640 0.000 0.000 0.210 437 D C 0.868 177.090 176.300 -0.131 0.000 1.047 437 D CA -0.230 53.725 54.000 -0.076 0.000 0.854 437 D CB -0.364 40.409 40.800 -0.045 0.000 0.936 437 D HN 0.283 nan 8.370 nan 0.000 0.514 438 L N 1.806 122.962 121.223 -0.111 0.000 2.540 438 L HA 0.062 4.402 4.340 0.000 0.000 0.276 438 L C -0.788 175.928 176.870 -0.257 0.000 1.212 438 L CA -0.001 54.747 54.840 -0.152 0.000 0.893 438 L CB 0.744 42.759 42.059 -0.074 0.000 1.138 438 L HN -0.222 nan 8.230 nan 0.000 0.491 439 V N 6.384 126.014 119.914 -0.473 0.000 2.495 439 V HA 0.502 4.622 4.120 0.000 0.000 0.298 439 V C 0.017 175.887 176.094 -0.374 0.000 1.031 439 V CA -0.647 61.337 62.300 -0.526 0.000 0.871 439 V CB 1.595 32.866 31.823 -0.920 0.000 0.988 439 V HN 0.776 nan 8.190 nan 0.000 0.432 440 R N 4.185 124.562 120.500 -0.205 0.000 2.514 440 R HA 0.743 5.083 4.340 0.000 0.000 0.301 440 R C -1.399 174.800 176.300 -0.168 0.000 0.962 440 R CA -0.582 55.429 56.100 -0.148 0.000 0.882 440 R CB 1.405 31.654 30.300 -0.086 0.000 1.143 440 R HN 0.699 nan 8.270 nan 0.000 0.452 441 I N 1.627 121.988 120.570 -0.348 0.000 2.509 441 I HA 0.204 4.374 4.170 0.000 0.000 0.293 441 I C -0.348 175.585 176.117 -0.308 0.000 1.020 441 I CA -0.606 60.498 61.300 -0.328 0.000 1.088 441 I CB 2.267 39.976 38.000 -0.486 0.000 1.267 441 I HN 0.479 nan 8.210 nan 0.000 0.430 442 S N 5.132 120.817 115.700 -0.025 0.000 2.601 442 S HA 0.652 5.123 4.470 0.000 0.000 0.312 442 S C -0.226 174.435 174.600 0.101 0.000 1.107 442 S CA -0.563 57.674 58.200 0.061 0.000 1.129 442 S CB 0.612 63.881 63.200 0.115 0.000 0.982 442 S HN 0.658 nan 8.310 nan 0.000 0.469 443 A N 4.063 126.979 122.820 0.160 0.000 2.450 443 A HA 0.642 4.962 4.320 0.000 0.000 0.255 443 A C 0.961 178.586 177.584 0.067 0.000 1.096 443 A CA 0.102 52.227 52.037 0.147 0.000 0.778 443 A CB -0.041 19.098 19.000 0.232 0.000 1.031 443 A HN 0.943 nan 8.150 nan 0.000 0.494 444 G N 0.283 109.068 108.800 -0.025 0.000 2.641 444 G HA2 0.465 4.426 3.960 0.000 0.000 0.239 444 G HA3 0.465 4.426 3.960 0.000 0.000 0.239 444 G C 0.535 175.409 174.900 -0.044 0.000 1.402 444 G CA -0.030 45.039 45.100 -0.052 0.000 1.046 444 G HN 1.235 nan 8.290 nan 0.000 0.565 445 I N -1.739 118.792 120.570 -0.065 0.000 3.889 445 I HA 0.416 4.586 4.170 0.000 0.000 0.332 445 I C -0.073 175.998 176.117 -0.077 0.000 1.493 445 I CA -0.395 60.873 61.300 -0.052 0.000 1.158 445 I CB 0.008 37.983 38.000 -0.041 0.000 1.117 445 I HN 0.108 nan 8.210 nan 0.000 0.411 446 E N 1.489 121.619 120.200 -0.117 0.000 2.605 446 E HA 0.078 4.428 4.350 0.000 0.000 0.255 446 E C -0.100 176.423 176.600 -0.128 0.000 1.369 446 E CA -0.308 55.998 56.400 -0.157 0.000 1.017 446 E CB 0.361 29.913 29.700 -0.248 0.000 1.086 446 E HN 0.177 nan 8.360 nan 0.000 0.605 447 D N 0.374 120.685 120.400 -0.149 0.000 2.339 447 D HA -0.037 4.603 4.640 0.000 0.000 0.256 447 D C 0.638 176.881 176.300 -0.095 0.000 1.214 447 D CA -0.009 53.928 54.000 -0.105 0.000 0.877 447 D CB 1.361 42.097 40.800 -0.107 0.000 1.111 447 D HN 0.218 nan 8.370 nan 0.000 0.478 448 V N 4.394 124.273 119.914 -0.057 0.000 2.828 448 V HA -0.197 3.923 4.120 0.000 0.000 0.260 448 V C 1.197 177.270 176.094 -0.035 0.000 1.101 448 V CA 1.753 64.031 62.300 -0.037 0.000 1.123 448 V CB -0.105 31.707 31.823 -0.017 0.000 0.704 448 V HN 0.529 nan 8.190 nan 0.000 0.493 449 D N -0.576 119.801 120.400 -0.039 0.000 2.234 449 D HA -0.088 4.552 4.640 0.000 0.000 0.205 449 D C 1.725 178.023 176.300 -0.002 0.000 0.962 449 D CA 0.939 54.922 54.000 -0.029 0.000 0.855 449 D CB -0.065 40.722 40.800 -0.021 0.000 0.951 449 D HN 0.476 nan 8.370 nan 0.000 0.500 450 D N 0.522 120.908 120.400 -0.024 0.000 2.123 450 D HA -0.032 4.608 4.640 0.000 0.000 0.200 450 D C 2.406 178.804 176.300 0.163 0.000 0.976 450 D CA 0.418 54.423 54.000 0.010 0.000 0.831 450 D CB 0.005 40.627 40.800 -0.297 0.000 0.974 450 D HN 0.225 nan 8.370 nan 0.000 0.469 451 L N 0.315 121.580 121.223 0.071 0.000 2.072 451 L HA -0.047 4.293 4.340 0.000 0.000 0.205 451 L C 2.572 179.589 176.870 0.244 0.000 1.079 451 L CA 0.641 55.603 54.840 0.202 0.000 0.752 451 L CB -0.301 41.794 42.059 0.060 0.000 0.906 451 L HN -0.018 nan 8.230 nan 0.000 0.436 452 I N -0.437 120.160 120.570 0.045 0.000 2.226 452 I HA -0.294 3.876 4.170 0.000 0.000 0.245 452 I C 2.914 178.936 176.117 -0.158 0.000 1.100 452 I CA 1.474 62.658 61.300 -0.194 0.000 1.374 452 I CB -0.277 37.482 38.000 -0.401 0.000 1.057 452 I HN 0.277 nan 8.210 nan 0.000 0.413 453 S N 0.691 116.374 115.700 -0.029 0.000 2.370 453 S HA -0.290 4.181 4.470 0.000 0.000 0.226 453 S C 1.802 176.469 174.600 0.111 0.000 1.033 453 S CA 2.222 60.448 58.200 0.043 0.000 1.011 453 S CB -0.336 62.912 63.200 0.080 0.000 0.852 453 S HN 0.474 nan 8.310 nan 0.000 0.457 454 D N 0.604 121.112 120.400 0.179 0.000 2.117 454 D HA -0.055 4.586 4.640 0.000 0.000 0.197 454 D C 1.956 178.331 176.300 0.126 0.000 0.987 454 D CA 1.344 55.440 54.000 0.160 0.000 0.829 454 D CB -0.364 40.617 40.800 0.302 0.000 0.961 454 D HN 0.487 nan 8.370 nan 0.000 0.460 455 L N -0.162 121.155 121.223 0.156 0.000 2.093 455 L HA -0.084 4.256 4.340 0.000 0.000 0.208 455 L C 2.135 179.180 176.870 0.292 0.000 1.085 455 L CA 1.232 56.138 54.840 0.110 0.000 0.755 455 L CB -0.378 41.793 42.059 0.187 0.000 0.904 455 L HN 0.077 nan 8.230 nan 0.000 0.435 456 D N 0.531 121.143 120.400 0.353 0.000 2.084 456 D HA -0.173 4.467 4.640 0.000 0.000 0.196 456 D C 2.203 178.721 176.300 0.363 0.000 0.985 456 D CA 1.241 55.545 54.000 0.506 0.000 0.826 456 D CB 0.006 41.027 40.800 0.367 0.000 0.978 456 D HN 0.193 nan 8.370 nan 0.000 0.456 457 I N 0.543 121.244 120.570 0.219 0.000 2.248 457 I HA -0.314 3.857 4.170 0.000 0.000 0.248 457 I C 2.390 178.617 176.117 0.183 0.000 1.107 457 I CA 1.162 62.564 61.300 0.170 0.000 1.373 457 I CB -0.335 37.726 38.000 0.103 0.000 1.055 457 I HN 0.066 nan 8.210 nan 0.000 0.418 458 A N 0.425 123.328 122.820 0.140 0.000 1.933 458 A HA -0.175 4.145 4.320 0.000 0.000 0.218 458 A C 2.082 179.754 177.584 0.147 0.000 1.175 458 A CA 1.423 53.519 52.037 0.099 0.000 0.628 458 A CB -0.858 18.082 19.000 -0.099 0.000 0.814 458 A HN 0.362 nan 8.150 nan 0.000 0.444 459 F N -0.045 120.009 119.950 0.173 0.000 2.206 459 F HA -0.025 4.503 4.527 0.000 0.000 0.298 459 F C 2.081 177.988 175.800 0.178 0.000 1.090 459 F CA 1.359 59.454 58.000 0.159 0.000 1.323 459 F CB 0.014 39.120 39.000 0.177 0.000 1.028 459 F HN 0.049 nan 8.300 nan 0.000 0.492 460 K N -0.116 120.505 120.400 0.369 0.000 2.555 460 K HA -0.027 4.293 4.320 0.000 0.000 0.193 460 K C 1.252 177.961 176.600 0.181 0.000 1.032 460 K CA 1.324 57.756 56.287 0.242 0.000 1.004 460 K CB -0.351 32.270 32.500 0.202 0.000 0.804 460 K HN 0.345 nan 8.250 nan 0.000 0.496 461 T N -2.712 111.963 114.554 0.202 0.000 3.003 461 T HA 0.105 4.455 4.350 0.000 0.000 0.261 461 T C 0.176 174.944 174.700 0.115 0.000 1.003 461 T CA -0.544 61.665 62.100 0.181 0.000 0.917 461 T CB -0.118 68.903 68.868 0.256 0.000 1.084 461 T HN -0.030 nan 8.240 nan 0.000 0.522 462 F N 4.995 124.800 119.950 -0.242 0.000 2.494 462 F HA 0.494 5.021 4.527 0.000 0.000 0.369 462 F C -2.283 173.422 175.800 -0.159 0.000 1.098 462 F CA -3.147 54.573 58.000 -0.465 0.000 1.154 462 F CB 0.198 38.888 39.000 -0.517 0.000 1.103 462 F HN 0.000 nan 8.300 nan 0.000 0.549 463 P HA 0.436 nan 4.420 nan 0.000 0.276 463 P C -0.848 176.073 177.300 -0.631 0.000 1.261 463 P CA -0.422 62.429 63.100 -0.415 0.000 0.800 463 P CB 1.004 32.566 31.700 -0.230 0.000 1.066 464 L N 0.000 121.015 121.223 -0.347 0.000 2.949 464 L HA 0.000 4.340 4.340 0.000 0.000 0.249 464 L CA 0.000 54.671 54.840 -0.281 0.000 0.813 464 L CB 0.000 41.950 42.059 -0.181 0.000 0.961 464 L HN 0.000 nan 8.230 nan 0.000 0.502