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 1uu7_1_A DATA FIRST_RESID 73 DATA SEQUENCE QPRKKRPEDF KFGKILGEGS FSTVVLAREL ATSREYAIKI LEKRHIIKEN DATA SEQUENCE KVPYVTRERD VMSRLDHPFF VKLYFTFQDD EKLYFGLSYA KNGELLKYIR DATA SEQUENCE KIGSFDETCT RFYTAEIVSA LEYLHGKGII HRDLKPENIL LNEDMHIQIT DATA SEQUENCE DFGTAKVLSP XXXXXRANXF VGTAQYVSPE LLTEKSACKS SDLWALGCII DATA SEQUENCE YQLVAGLPPF RAGNEYLIFQ KIIKLEYDFP EKFFPKARDL VEKLLVLDAT DATA SEQUENCE KRLGCEEMEG YGPLKAHPFF ESVTWENLHQ QTPPKLT 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 73 Q HA 0.000 nan 4.340 nan 0.000 0.214 73 Q C 0.000 176.014 176.000 0.023 0.000 1.003 73 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 73 Q CB 0.000 28.761 28.738 0.039 0.000 1.108 74 P HA 0.347 nan 4.420 nan 0.000 0.270 74 P C -1.008 176.288 177.300 -0.008 0.000 1.223 74 P CA -0.407 62.696 63.100 0.006 0.000 0.785 74 P CB 0.309 32.016 31.700 0.013 0.000 0.923 75 R N 1.017 121.495 120.500 -0.036 0.000 2.638 75 R HA 0.103 4.443 4.340 -0.001 0.000 0.268 75 R C -0.020 176.240 176.300 -0.067 0.000 1.006 75 R CA -0.305 55.764 56.100 -0.051 0.000 1.088 75 R CB 0.064 30.317 30.300 -0.078 0.000 0.950 75 R HN 0.211 nan 8.270 nan 0.000 0.419 76 K N 3.202 123.577 120.400 -0.042 0.000 2.484 76 K HA -0.028 4.292 4.320 -0.001 0.000 0.280 76 K C 0.069 176.556 176.600 -0.187 0.000 1.013 76 K CA 0.543 56.804 56.287 -0.043 0.000 1.029 76 K CB 0.464 32.980 32.500 0.027 0.000 0.902 76 K HN 0.542 nan 8.250 nan 0.000 0.481 77 K N 3.273 123.484 120.400 -0.315 0.000 2.180 77 K HA 0.193 4.513 4.320 -0.001 0.000 0.251 77 K C 0.320 176.320 176.600 -1.000 0.000 1.014 77 K CA -0.061 55.834 56.287 -0.654 0.000 0.913 77 K CB 0.543 32.569 32.500 -0.790 0.000 1.008 77 K HN 0.444 nan 8.250 nan 0.000 0.490 78 R N 0.422 120.347 120.500 -0.959 0.000 2.836 78 R HA 0.190 4.529 4.340 -0.001 0.000 0.269 78 R C -2.138 173.889 176.300 -0.455 0.000 1.010 78 R CA -1.900 53.753 56.100 -0.746 0.000 0.930 78 R CB 1.075 31.182 30.300 -0.322 0.000 1.218 78 R HN 0.261 nan 8.270 nan 0.000 0.473 79 P HA -0.180 nan 4.420 nan 0.000 0.216 79 P C 0.148 177.624 177.300 0.293 0.000 1.153 79 P CA 1.340 64.606 63.100 0.276 0.000 0.858 79 P CB 0.298 32.102 31.700 0.173 0.000 0.789 80 E N -1.005 119.239 120.200 0.075 0.000 2.516 80 E HA -0.105 4.245 4.350 -0.001 0.000 0.199 80 E C 1.199 177.743 176.600 -0.094 0.000 1.069 80 E CA 0.621 57.038 56.400 0.029 0.000 0.876 80 E CB -0.812 28.880 29.700 -0.014 0.000 0.843 80 E HN 0.313 nan 8.360 nan 0.000 0.530 81 D N -0.732 119.520 120.400 -0.247 0.000 2.347 81 D HA 0.007 4.647 4.640 -0.001 0.000 0.213 81 D C -0.220 175.639 176.300 -0.735 0.000 0.985 81 D CA 0.497 54.154 54.000 -0.571 0.000 0.879 81 D CB 0.242 40.491 40.800 -0.918 0.000 0.919 81 D HN 0.128 nan 8.370 nan 0.000 0.526 82 F N 0.334 120.179 119.950 -0.176 0.000 2.538 82 F HA 0.325 4.851 4.527 -0.000 0.000 0.325 82 F C 0.670 176.356 175.800 -0.191 0.000 1.066 82 F CA -1.195 56.644 58.000 -0.267 0.000 0.946 82 F CB 1.703 40.349 39.000 -0.591 0.000 1.199 82 F HN -0.514 nan 8.300 nan 0.000 0.473 83 K N 2.715 123.122 120.400 0.011 0.000 2.281 83 K HA 0.411 4.731 4.320 -0.001 0.000 0.272 83 K C -1.450 175.137 176.600 -0.022 0.000 1.048 83 K CA -0.311 56.003 56.287 0.045 0.000 0.898 83 K CB 0.294 32.820 32.500 0.043 0.000 1.128 83 K HN 0.456 nan 8.250 nan 0.000 0.460 84 F N 2.190 122.226 119.950 0.143 0.000 2.429 84 F HA 0.299 4.826 4.527 -0.000 0.000 0.348 84 F C 1.353 177.195 175.800 0.070 0.000 1.109 84 F CA 0.437 58.502 58.000 0.108 0.000 1.232 84 F CB 1.452 40.517 39.000 0.109 0.000 1.157 84 F HN 0.710 nan 8.300 nan 0.000 0.564 85 G N 2.034 110.949 108.800 0.192 0.000 3.407 85 G HA2 0.326 4.286 3.960 -0.001 0.000 0.187 85 G HA3 0.326 4.286 3.960 -0.001 0.000 0.187 85 G C -0.849 174.113 174.900 0.104 0.000 1.262 85 G CA -0.792 44.376 45.100 0.114 0.000 0.808 85 G HN 0.392 nan 8.290 nan 0.000 0.687 86 K N 0.125 120.561 120.400 0.060 0.000 2.355 86 K HA 0.301 4.621 4.320 -0.001 0.000 0.270 86 K C -0.125 176.511 176.600 0.060 0.000 1.003 86 K CA 0.140 56.459 56.287 0.054 0.000 0.957 86 K CB 1.068 33.592 32.500 0.039 0.000 0.939 86 K HN 0.187 nan 8.250 nan 0.000 0.482 87 I N 4.659 125.263 120.570 0.058 0.000 2.471 87 I HA -0.089 4.081 4.170 -0.001 0.000 0.286 87 I C 1.208 177.360 176.117 0.059 0.000 1.079 87 I CA 0.095 61.429 61.300 0.056 0.000 1.398 87 I CB 0.508 38.533 38.000 0.042 0.000 1.403 87 I HN 0.577 nan 8.210 nan 0.000 0.530 88 L N 5.588 126.852 121.223 0.068 0.000 2.084 88 L HA 0.240 4.580 4.340 -0.001 0.000 0.202 88 L C 1.092 178.009 176.870 0.079 0.000 1.074 88 L CA 0.529 55.422 54.840 0.087 0.000 0.757 88 L CB -0.253 41.876 42.059 0.116 0.000 0.918 88 L HN 0.779 nan 8.230 nan 0.000 0.444 89 G N -0.845 107.996 108.800 0.069 0.000 2.608 89 G HA2 0.507 4.467 3.960 -0.001 0.000 0.291 89 G HA3 0.507 4.467 3.960 -0.001 0.000 0.291 89 G C -1.730 173.195 174.900 0.042 0.000 1.425 89 G CA -0.467 44.667 45.100 0.056 0.000 0.787 89 G HN 0.004 nan 8.290 nan 0.000 0.484 90 E N -0.708 119.511 120.200 0.032 0.000 2.260 90 E HA 0.551 4.900 4.350 -0.001 0.000 0.266 90 E C -0.027 176.582 176.600 0.015 0.000 0.887 90 E CA -0.766 55.643 56.400 0.016 0.000 0.777 90 E CB 2.341 32.045 29.700 0.006 0.000 1.205 90 E HN 0.715 nan 8.360 nan 0.000 0.414 91 G N 0.429 109.235 108.800 0.011 0.000 2.820 91 G HA2 0.227 4.187 3.960 -0.001 0.000 0.291 91 G HA3 0.227 4.187 3.960 -0.001 0.000 0.291 91 G C 0.557 175.428 174.900 -0.048 0.000 1.323 91 G CA -0.483 44.622 45.100 0.008 0.000 1.055 91 G HN 0.411 nan 8.290 nan 0.000 0.520 92 S N -1.030 114.607 115.700 -0.105 0.000 2.399 92 S HA -0.024 4.446 4.470 -0.001 0.000 0.231 92 S C 1.269 175.483 174.600 -0.644 0.000 1.022 92 S CA 1.341 59.321 58.200 -0.367 0.000 0.983 92 S CB -0.258 62.635 63.200 -0.512 0.000 0.803 92 S HN 0.430 nan 8.310 nan 0.000 0.480 93 F N 0.773 120.673 119.950 -0.084 0.000 2.706 93 F HA 0.353 4.880 4.527 -0.001 0.000 0.313 93 F C 0.867 176.606 175.800 -0.103 0.000 1.096 93 F CA -0.341 57.572 58.000 -0.145 0.000 1.219 93 F CB 0.485 39.355 39.000 -0.217 0.000 1.051 93 F HN 0.048 nan 8.300 nan 0.000 0.568 94 S N -1.474 114.256 115.700 0.050 0.000 2.625 94 S HA 0.776 5.245 4.470 -0.001 0.000 0.271 94 S C -0.724 173.863 174.600 -0.022 0.000 1.161 94 S CA -0.614 57.577 58.200 -0.014 0.000 0.820 94 S CB 2.349 65.539 63.200 -0.017 0.000 1.137 94 S HN -0.146 nan 8.310 nan 0.000 0.470 95 T N 1.287 115.813 114.554 -0.048 0.000 2.921 95 T HA 0.566 4.916 4.350 -0.001 0.000 0.297 95 T C -1.104 173.591 174.700 -0.009 0.000 1.013 95 T CA -0.529 61.557 62.100 -0.023 0.000 0.990 95 T CB 1.508 70.355 68.868 -0.035 0.000 1.023 95 T HN 0.679 nan 8.240 nan 0.000 0.447 96 V N 3.859 123.791 119.914 0.031 0.000 2.370 96 V HA 0.593 4.713 4.120 -0.001 0.000 0.279 96 V C -0.217 175.923 176.094 0.078 0.000 1.029 96 V CA -0.543 61.795 62.300 0.064 0.000 0.870 96 V CB 1.348 33.224 31.823 0.089 0.000 0.984 96 V HN 0.716 nan 8.190 nan 0.000 0.451 97 V N 5.709 125.687 119.914 0.106 0.000 2.656 97 V HA 0.451 4.571 4.120 -0.001 0.000 0.307 97 V C -0.328 175.835 176.094 0.116 0.000 1.051 97 V CA -0.815 61.564 62.300 0.132 0.000 0.893 97 V CB 2.001 33.950 31.823 0.210 0.000 0.999 97 V HN 0.705 nan 8.190 nan 0.000 0.426 98 L N 3.977 125.220 121.223 0.034 0.000 2.397 98 L HA 0.757 5.097 4.340 -0.001 0.000 0.271 98 L C 0.227 177.082 176.870 -0.025 0.000 1.148 98 L CA 0.535 55.323 54.840 -0.088 0.000 0.825 98 L CB 0.862 42.771 42.059 -0.250 0.000 1.117 98 L HN 0.904 nan 8.230 nan 0.000 0.456 99 A N 5.540 128.314 122.820 -0.076 0.000 2.427 99 A HA 0.688 5.008 4.320 -0.001 0.000 0.298 99 A C -0.854 176.741 177.584 0.020 0.000 1.036 99 A CA -0.768 51.178 52.037 -0.151 0.000 0.701 99 A CB 0.979 19.715 19.000 -0.439 0.000 1.250 99 A HN 0.745 nan 8.150 nan 0.000 0.412 100 R N 1.934 122.460 120.500 0.044 0.000 2.295 100 R HA 0.385 4.724 4.340 -0.001 0.000 0.324 100 R C -0.371 176.027 176.300 0.162 0.000 0.968 100 R CA -0.279 55.883 56.100 0.103 0.000 0.837 100 R CB 0.854 31.172 30.300 0.029 0.000 1.133 100 R HN 0.822 nan 8.270 nan 0.000 0.450 101 E N 4.831 125.161 120.200 0.218 0.000 2.257 101 E HA -0.002 4.348 4.350 -0.001 0.000 0.278 101 E C 0.512 177.043 176.600 -0.116 0.000 1.049 101 E CA -0.162 56.215 56.400 -0.039 0.000 0.876 101 E CB 0.718 30.441 29.700 0.038 0.000 1.035 101 E HN 0.708 nan 8.360 nan 0.000 0.419 102 L N 4.277 125.376 121.223 -0.206 0.000 2.012 102 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 102 L C 2.351 179.150 176.870 -0.119 0.000 1.073 102 L CA 1.563 56.322 54.840 -0.135 0.000 0.748 102 L CB -0.487 41.483 42.059 -0.147 0.000 0.891 102 L HN 0.645 nan 8.230 nan 0.000 0.431 103 A N -0.533 122.190 122.820 -0.163 0.000 2.067 103 A HA -0.128 4.192 4.320 -0.001 0.000 0.219 103 A C 2.202 179.740 177.584 -0.077 0.000 1.158 103 A CA 1.969 53.932 52.037 -0.123 0.000 0.661 103 A CB -0.602 18.304 19.000 -0.157 0.000 0.801 103 A HN 0.557 nan 8.150 nan 0.000 0.452 104 T N -7.077 107.441 114.554 -0.060 0.000 2.986 104 T HA 0.273 4.623 4.350 -0.001 0.000 0.264 104 T C 0.755 175.447 174.700 -0.013 0.000 0.964 104 T CA 0.985 63.072 62.100 -0.022 0.000 0.895 104 T CB 0.153 69.027 68.868 0.010 0.000 1.163 104 T HN 0.566 nan 8.240 nan 0.000 0.517 105 S N 0.581 116.271 115.700 -0.016 0.000 3.127 105 S HA -0.168 4.302 4.470 -0.001 0.000 0.281 105 S C 0.366 174.959 174.600 -0.011 0.000 1.293 105 S CA 0.605 58.799 58.200 -0.010 0.000 1.156 105 S CB -1.373 61.820 63.200 -0.011 0.000 1.389 105 S HN 0.740 nan 8.310 nan 0.000 0.672 106 R N 1.755 122.251 120.500 -0.008 0.000 2.438 106 R HA 0.323 4.662 4.340 -0.001 0.000 0.287 106 R C 0.160 176.402 176.300 -0.098 0.000 1.077 106 R CA 0.105 56.149 56.100 -0.093 0.000 1.034 106 R CB 0.443 30.658 30.300 -0.141 0.000 0.993 106 R HN 0.486 nan 8.270 nan 0.000 0.459 107 E N 2.595 122.687 120.200 -0.181 0.000 2.216 107 E HA 0.254 4.604 4.350 -0.001 0.000 0.279 107 E C -1.103 175.327 176.600 -0.282 0.000 0.997 107 E CA -0.417 55.906 56.400 -0.128 0.000 0.817 107 E CB 1.119 30.770 29.700 -0.083 0.000 1.096 107 E HN 0.379 nan 8.360 nan 0.000 0.393 108 Y N 0.250 120.567 120.300 0.028 0.000 2.545 108 Y HA 0.501 5.050 4.550 -0.001 0.000 0.348 108 Y C -0.246 175.648 175.900 -0.010 0.000 1.002 108 Y CA -1.210 56.915 58.100 0.042 0.000 1.039 108 Y CB 2.088 40.596 38.460 0.081 0.000 1.271 108 Y HN 0.625 nan 8.280 nan 0.000 0.467 109 A N 3.745 126.709 122.820 0.240 0.000 2.269 109 A HA 0.652 4.971 4.320 -0.001 0.000 0.302 109 A C -0.750 176.929 177.584 0.158 0.000 1.266 109 A CA -0.377 51.759 52.037 0.166 0.000 0.894 109 A CB -0.448 18.698 19.000 0.244 0.000 1.147 109 A HN 0.696 nan 8.150 nan 0.000 0.537 110 I N 2.686 123.334 120.570 0.130 0.000 2.339 110 I HA 0.260 4.429 4.170 -0.001 0.000 0.290 110 I C 0.363 176.545 176.117 0.108 0.000 0.994 110 I CA -0.411 60.965 61.300 0.126 0.000 1.191 110 I CB 1.693 39.794 38.000 0.169 0.000 1.343 110 I HN 0.658 nan 8.210 nan 0.000 0.458 111 K N 7.920 128.357 120.400 0.061 0.000 2.248 111 K HA 0.550 4.870 4.320 -0.001 0.000 0.281 111 K C -1.060 175.408 176.600 -0.220 0.000 1.054 111 K CA -0.387 55.882 56.287 -0.032 0.000 0.903 111 K CB 0.851 33.361 32.500 0.017 0.000 1.077 111 K HN 0.563 nan 8.250 nan 0.000 0.474 112 I N 6.207 126.626 120.570 -0.251 0.000 2.389 112 I HA 0.273 4.443 4.170 -0.001 0.000 0.288 112 I C -1.052 174.838 176.117 -0.377 0.000 0.999 112 I CA -1.136 59.898 61.300 -0.443 0.000 1.129 112 I CB 1.363 39.136 38.000 -0.379 0.000 1.288 112 I HN 0.453 nan 8.210 nan 0.000 0.444 113 L N 5.975 126.926 121.223 -0.453 0.000 2.381 113 L HA 0.384 4.723 4.340 -0.001 0.000 0.274 113 L C 0.107 176.845 176.870 -0.220 0.000 0.988 113 L CA -0.377 54.292 54.840 -0.285 0.000 0.824 113 L CB 1.735 43.605 42.059 -0.315 0.000 1.263 113 L HN 0.532 nan 8.230 nan 0.000 0.410 114 E N 3.083 123.223 120.200 -0.100 0.000 2.299 114 E HA 0.055 4.405 4.350 -0.001 0.000 0.272 114 E C 0.406 177.006 176.600 0.001 0.000 1.043 114 E CA -0.080 56.292 56.400 -0.047 0.000 0.895 114 E CB 0.816 30.523 29.700 0.012 0.000 1.011 114 E HN 0.518 nan 8.360 nan 0.000 0.432 115 K N 3.744 124.134 120.400 -0.017 0.000 2.057 115 K HA -0.218 4.102 4.320 -0.001 0.000 0.207 115 K C 2.132 178.762 176.600 0.050 0.000 1.049 115 K CA 1.409 57.701 56.287 0.009 0.000 0.931 115 K CB -0.047 32.458 32.500 0.009 0.000 0.714 115 K HN 0.464 nan 8.250 nan 0.000 0.440 116 R N 0.440 120.975 120.500 0.058 0.000 2.096 116 R HA -0.223 4.117 4.340 -0.001 0.000 0.240 116 R C 2.213 178.601 176.300 0.147 0.000 1.139 116 R CA 1.926 58.072 56.100 0.077 0.000 0.952 116 R CB -0.338 29.993 30.300 0.050 0.000 0.854 116 R HN 0.420 nan 8.270 nan 0.000 0.436 117 H N -0.491 118.607 119.070 0.046 0.000 2.357 117 H HA -0.061 4.495 4.556 -0.001 0.000 0.301 117 H C 2.168 177.600 175.328 0.174 0.000 1.082 117 H CA 1.557 57.661 56.048 0.094 0.000 1.342 117 H CB 0.065 29.869 29.762 0.070 0.000 1.389 117 H HN 0.222 nan 8.280 nan 0.000 0.511 118 I N 0.687 121.359 120.570 0.170 0.000 2.208 118 I HA -0.316 3.854 4.170 -0.001 0.000 0.245 118 I C 2.312 178.450 176.117 0.036 0.000 1.097 118 I CA 1.216 62.537 61.300 0.036 0.000 1.363 118 I CB -0.142 37.853 38.000 -0.009 0.000 1.051 118 I HN 0.341 nan 8.210 nan 0.000 0.413 119 I N 0.817 121.426 120.570 0.066 0.000 2.202 119 I HA -0.288 3.881 4.170 -0.001 0.000 0.242 119 I C 3.070 179.231 176.117 0.074 0.000 1.091 119 I CA 1.614 62.947 61.300 0.056 0.000 1.368 119 I CB -0.655 37.375 38.000 0.050 0.000 1.058 119 I HN 0.182 nan 8.210 nan 0.000 0.410 120 K N 0.429 120.898 120.400 0.115 0.000 2.147 120 K HA -0.142 4.178 4.320 -0.001 0.000 0.205 120 K C 1.657 178.336 176.600 0.132 0.000 1.049 120 K CA 1.470 57.833 56.287 0.126 0.000 0.936 120 K CB -0.518 32.080 32.500 0.164 0.000 0.722 120 K HN 0.339 nan 8.250 nan 0.000 0.446 121 E N 0.124 120.416 120.200 0.152 0.000 2.465 121 E HA 0.091 4.441 4.350 -0.001 0.000 0.195 121 E C -0.679 175.947 176.600 0.044 0.000 1.028 121 E CA -0.148 56.335 56.400 0.138 0.000 0.899 121 E CB -0.279 29.585 29.700 0.274 0.000 1.032 121 E HN 0.679 nan 8.360 nan 0.000 0.468 122 N N 1.501 120.223 118.700 0.036 0.000 2.714 122 N HA -0.163 4.577 4.740 -0.001 0.000 0.253 122 N C 0.327 175.848 175.510 0.018 0.000 1.024 122 N CA 0.426 53.492 53.050 0.027 0.000 0.726 122 N CB -0.473 38.041 38.487 0.045 0.000 0.908 122 N HN 0.008 nan 8.380 nan 0.000 0.542 123 K N -0.478 119.897 120.400 -0.043 0.000 2.374 123 K HA 0.254 4.573 4.320 -0.001 0.000 0.202 123 K C 1.266 177.876 176.600 0.016 0.000 1.040 123 K CA 0.027 56.275 56.287 -0.064 0.000 1.085 123 K CB 0.552 32.772 32.500 -0.467 0.000 0.873 123 K HN 0.188 nan 8.250 nan 0.000 0.539 124 V N 2.013 121.928 119.914 0.002 0.000 2.324 124 V HA -0.201 3.919 4.120 -0.001 0.000 0.250 124 V C -0.876 175.206 176.094 -0.021 0.000 1.060 124 V CA 1.924 64.223 62.300 -0.001 0.000 1.042 124 V CB -1.288 30.534 31.823 -0.001 0.000 0.650 124 V HN 0.149 nan 8.190 nan 0.000 0.450 125 P HA -0.146 nan 4.420 nan 0.000 0.216 125 P C 1.321 178.471 177.300 -0.251 0.000 1.150 125 P CA 1.600 64.580 63.100 -0.200 0.000 0.837 125 P CB -0.105 31.397 31.700 -0.330 0.000 0.786 126 Y N -1.073 119.165 120.300 -0.103 0.000 2.184 126 Y HA -0.121 4.429 4.550 -0.001 0.000 0.290 126 Y C 2.412 178.272 175.900 -0.068 0.000 1.129 126 Y CA 0.827 58.855 58.100 -0.120 0.000 1.144 126 Y CB -1.458 36.884 38.460 -0.198 0.000 0.995 126 Y HN -0.288 nan 8.280 nan 0.000 0.513 127 V N -0.735 119.241 119.914 0.103 0.000 2.407 127 V HA -0.290 3.830 4.120 -0.001 0.000 0.248 127 V C 2.118 178.299 176.094 0.144 0.000 1.055 127 V CA 2.329 64.707 62.300 0.130 0.000 1.049 127 V CB -1.070 30.800 31.823 0.079 0.000 0.662 127 V HN 0.455 nan 8.190 nan 0.000 0.455 128 T N -0.645 113.942 114.554 0.056 0.000 2.737 128 T HA -0.183 4.166 4.350 -0.001 0.000 0.265 128 T C 2.092 176.779 174.700 -0.023 0.000 1.038 128 T CA 1.537 63.646 62.100 0.015 0.000 1.144 128 T CB -0.229 68.627 68.868 -0.020 0.000 0.866 128 T HN 0.339 nan 8.240 nan 0.000 0.434 129 R N 0.796 121.268 120.500 -0.046 0.000 2.103 129 R HA -0.153 4.187 4.340 -0.001 0.000 0.242 129 R C 2.486 178.770 176.300 -0.026 0.000 1.142 129 R CA 1.855 57.921 56.100 -0.057 0.000 0.960 129 R CB -0.179 30.069 30.300 -0.086 0.000 0.858 129 R HN 0.520 nan 8.270 nan 0.000 0.439 130 E N 0.130 120.348 120.200 0.031 0.000 2.058 130 E HA -0.291 4.058 4.350 -0.001 0.000 0.194 130 E C 2.098 178.655 176.600 -0.071 0.000 0.997 130 E CA 1.662 58.101 56.400 0.065 0.000 0.801 130 E CB -0.062 29.747 29.700 0.181 0.000 0.746 130 E HN 0.235 nan 8.360 nan 0.000 0.450 131 R N 0.258 120.659 120.500 -0.165 0.000 2.081 131 R HA -0.160 4.179 4.340 -0.001 0.000 0.235 131 R C 1.707 177.863 176.300 -0.240 0.000 1.131 131 R CA 2.122 57.995 56.100 -0.378 0.000 0.960 131 R CB -0.087 29.959 30.300 -0.424 0.000 0.856 131 R HN 0.158 nan 8.270 nan 0.000 0.436 132 D N -0.330 119.977 120.400 -0.155 0.000 2.123 132 D HA -0.095 4.544 4.640 -0.001 0.000 0.200 132 D C 1.930 178.135 176.300 -0.158 0.000 0.976 132 D CA 1.130 55.049 54.000 -0.136 0.000 0.831 132 D CB -0.087 40.653 40.800 -0.100 0.000 0.974 132 D HN 0.089 nan 8.370 nan 0.000 0.469 133 V N 0.816 120.634 119.914 -0.161 0.000 2.307 133 V HA -0.209 3.911 4.120 -0.001 0.000 0.245 133 V C 2.454 178.346 176.094 -0.338 0.000 1.045 133 V CA 1.303 63.473 62.300 -0.218 0.000 1.024 133 V CB -0.359 31.368 31.823 -0.160 0.000 0.651 133 V HN 0.216 nan 8.190 nan 0.000 0.449 134 M N -0.489 118.908 119.600 -0.338 0.000 2.213 134 M HA -0.149 4.331 4.480 -0.001 0.000 0.263 134 M C 2.342 178.470 176.300 -0.286 0.000 1.062 134 M CA 1.542 56.614 55.300 -0.379 0.000 1.105 134 M CB -0.477 31.964 32.600 -0.265 0.000 1.385 134 M HN 0.297 nan 8.290 nan 0.000 0.417 135 S N 0.159 115.716 115.700 -0.238 0.000 2.402 135 S HA -0.068 4.402 4.470 -0.001 0.000 0.229 135 S C 1.773 176.274 174.600 -0.164 0.000 1.021 135 S CA 1.080 59.169 58.200 -0.185 0.000 0.974 135 S CB -0.198 62.908 63.200 -0.157 0.000 0.800 135 S HN 0.440 nan 8.310 nan 0.000 0.484 136 R N 0.261 120.651 120.500 -0.184 0.000 2.275 136 R HA 0.215 4.555 4.340 -0.001 0.000 0.199 136 R C -0.028 176.178 176.300 -0.158 0.000 0.989 136 R CA 0.257 56.261 56.100 -0.161 0.000 1.016 136 R CB -0.060 30.139 30.300 -0.168 0.000 0.918 136 R HN 0.312 nan 8.270 nan 0.000 0.473 137 L N 0.403 121.501 121.223 -0.208 0.000 2.334 137 L HA 0.268 4.607 4.340 -0.001 0.000 0.277 137 L C -0.391 176.425 176.870 -0.090 0.000 1.075 137 L CA -0.365 54.377 54.840 -0.164 0.000 0.804 137 L CB 1.154 42.972 42.059 -0.402 0.000 1.174 137 L HN -0.080 nan 8.230 nan 0.000 0.438 138 D N 1.351 121.752 120.400 0.001 0.000 2.823 138 D HA 0.210 4.850 4.640 -0.001 0.000 0.255 138 D C -1.172 175.029 176.300 -0.166 0.000 1.257 138 D CA -0.129 53.831 54.000 -0.066 0.000 0.803 138 D CB 0.315 41.097 40.800 -0.029 0.000 1.384 138 D HN 0.433 nan 8.370 nan 0.000 0.541 139 H N 1.750 120.617 119.070 -0.339 0.000 3.086 139 H HA 0.285 4.841 4.556 -0.000 0.000 0.353 139 H C -2.327 172.828 175.328 -0.287 0.000 1.134 139 H CA -1.283 54.471 56.048 -0.489 0.000 1.248 139 H CB 2.564 31.704 29.762 -1.037 0.000 1.878 139 H HN -0.016 nan 8.280 nan 0.000 0.527 140 P HA -0.035 nan 4.420 nan 0.000 0.230 140 P C 0.683 177.841 177.300 -0.236 0.000 1.158 140 P CA 0.580 63.313 63.100 -0.610 0.000 0.769 140 P CB 0.020 30.835 31.700 -1.473 0.000 0.807 141 F N -0.877 119.087 119.950 0.024 0.000 2.692 141 F HA 0.298 4.824 4.527 -0.000 0.000 0.303 141 F C 0.717 176.204 175.800 -0.521 0.000 1.114 141 F CA -0.896 56.978 58.000 -0.210 0.000 1.361 141 F CB -0.871 37.966 39.000 -0.272 0.000 1.063 141 F HN -0.237 nan 8.300 nan 0.000 0.550 142 F N -1.550 118.538 119.950 0.229 0.000 2.546 142 F HA 0.507 5.034 4.527 -0.001 0.000 0.320 142 F C 0.189 176.071 175.800 0.137 0.000 1.076 142 F CA -1.703 56.417 58.000 0.201 0.000 0.928 142 F CB 0.987 40.064 39.000 0.128 0.000 1.189 142 F HN -0.517 nan 8.300 nan 0.000 0.465 143 V N 2.336 122.464 119.914 0.357 0.000 2.694 143 V HA -0.045 4.075 4.120 -0.001 0.000 0.306 143 V C 0.226 176.411 176.094 0.151 0.000 1.054 143 V CA -0.205 62.246 62.300 0.252 0.000 1.161 143 V CB 0.652 32.641 31.823 0.276 0.000 0.916 143 V HN 0.658 nan 8.190 nan 0.000 0.490 144 K N 4.186 124.627 120.400 0.067 0.000 2.172 144 K HA 0.489 4.809 4.320 -0.001 0.000 0.276 144 K C -0.808 175.726 176.600 -0.111 0.000 1.013 144 K CA -0.793 55.406 56.287 -0.146 0.000 0.913 144 K CB 1.162 33.378 32.500 -0.474 0.000 1.055 144 K HN 0.501 nan 8.250 nan 0.000 0.461 145 L N 5.633 126.751 121.223 -0.174 0.000 2.261 145 L HA 0.219 4.559 4.340 -0.001 0.000 0.289 145 L C -0.599 176.165 176.870 -0.177 0.000 1.059 145 L CA 0.241 54.992 54.840 -0.148 0.000 0.816 145 L CB 0.418 42.357 42.059 -0.200 0.000 1.191 145 L HN 0.792 nan 8.230 nan 0.000 0.431 146 Y N 5.242 125.431 120.300 -0.186 0.000 2.389 146 Y HA 0.265 4.815 4.550 -0.001 0.000 0.292 146 Y C 0.108 176.000 175.900 -0.013 0.000 1.117 146 Y CA 0.644 58.687 58.100 -0.096 0.000 1.195 146 Y CB 0.206 38.617 38.460 -0.081 0.000 1.076 146 Y HN 0.600 nan 8.280 nan 0.000 0.548 147 F N -2.520 117.541 119.950 0.184 0.000 2.713 147 F HA 0.659 5.186 4.527 -0.001 0.000 0.311 147 F C -0.868 175.040 175.800 0.180 0.000 1.141 147 F CA -1.524 56.574 58.000 0.164 0.000 0.939 147 F CB 1.068 40.188 39.000 0.199 0.000 1.325 147 F HN -0.270 nan 8.300 nan 0.000 0.453 148 T N -0.352 114.515 114.554 0.521 0.000 2.916 148 T HA 0.869 5.218 4.350 -0.001 0.000 0.305 148 T C -1.265 173.772 174.700 0.561 0.000 1.119 148 T CA -0.699 61.675 62.100 0.457 0.000 1.008 148 T CB 2.186 71.213 68.868 0.265 0.000 1.129 148 T HN 1.448 nan 8.240 nan 0.000 0.480 149 F N -0.815 119.378 119.950 0.406 0.000 2.779 149 F HA 0.824 5.351 4.527 -0.000 0.000 0.316 149 F C -1.530 174.485 175.800 0.359 0.000 1.164 149 F CA -1.335 56.837 58.000 0.286 0.000 0.924 149 F CB 1.501 40.605 39.000 0.174 0.000 1.348 149 F HN 0.903 nan 8.300 nan 0.000 0.467 150 Q N 0.308 120.396 119.800 0.480 0.000 2.435 150 Q HA 0.579 4.918 4.340 -0.001 0.000 0.282 150 Q C -2.298 173.931 176.000 0.383 0.000 1.020 150 Q CA -0.964 55.083 55.803 0.407 0.000 0.820 150 Q CB 3.076 31.956 28.738 0.236 0.000 1.436 150 Q HN 0.757 nan 8.270 nan 0.000 0.395 151 D N -0.137 120.493 120.400 0.383 0.000 2.616 151 D HA 0.207 4.846 4.640 -0.001 0.000 0.260 151 D C 0.028 176.431 176.300 0.172 0.000 1.158 151 D CA -0.470 53.685 54.000 0.258 0.000 1.085 151 D CB 0.481 41.444 40.800 0.272 0.000 1.222 151 D HN 0.494 nan 8.370 nan 0.000 0.626 152 D N -0.902 119.572 120.400 0.124 0.000 2.218 152 D HA -0.106 4.534 4.640 -0.001 0.000 0.204 152 D C 0.933 177.273 176.300 0.067 0.000 0.976 152 D CA 1.254 55.305 54.000 0.084 0.000 0.853 152 D CB 0.303 41.143 40.800 0.065 0.000 0.939 152 D HN 0.465 nan 8.370 nan 0.000 0.481 153 E N -0.106 120.136 120.200 0.069 0.000 2.330 153 E HA 0.166 4.516 4.350 -0.001 0.000 0.200 153 E C 0.281 176.878 176.600 -0.006 0.000 0.922 153 E CA 0.429 56.848 56.400 0.031 0.000 0.935 153 E CB 0.576 30.291 29.700 0.024 0.000 0.917 153 E HN -0.006 nan 8.360 nan 0.000 0.491 154 K N 0.259 120.655 120.400 -0.007 0.000 2.443 154 K HA 0.554 4.874 4.320 -0.001 0.000 0.251 154 K C -1.069 175.415 176.600 -0.194 0.000 0.972 154 K CA -0.600 55.578 56.287 -0.181 0.000 0.833 154 K CB 2.216 34.473 32.500 -0.406 0.000 1.317 154 K HN -0.137 nan 8.250 nan 0.000 0.441 155 L N 1.682 122.688 121.223 -0.361 0.000 2.334 155 L HA 0.538 4.877 4.340 -0.001 0.000 0.272 155 L C -1.138 175.323 176.870 -0.682 0.000 1.020 155 L CA -0.913 53.735 54.840 -0.320 0.000 0.812 155 L CB 0.700 42.578 42.059 -0.301 0.000 1.264 155 L HN 0.501 nan 8.230 nan 0.000 0.439 156 Y N 1.223 121.255 120.300 -0.448 0.000 2.346 156 Y HA 0.511 5.061 4.550 -0.000 0.000 0.332 156 Y C -0.787 175.001 175.900 -0.187 0.000 0.985 156 Y CA -0.618 57.157 58.100 -0.541 0.000 1.112 156 Y CB 1.547 39.285 38.460 -1.202 0.000 1.170 156 Y HN 0.197 nan 8.280 nan 0.000 0.447 157 F N 1.586 121.480 119.950 -0.094 0.000 2.426 157 F HA 0.564 5.091 4.527 -0.001 0.000 0.348 157 F C 0.731 176.426 175.800 -0.174 0.000 1.124 157 F CA -2.076 55.868 58.000 -0.095 0.000 1.008 157 F CB 1.718 40.683 39.000 -0.057 0.000 1.139 157 F HN 0.609 nan 8.300 nan 0.000 0.452 158 G N 5.244 113.855 108.800 -0.314 0.000 2.391 158 G HA2 0.528 4.488 3.960 -0.001 0.000 0.305 158 G HA3 0.528 4.488 3.960 -0.001 0.000 0.305 158 G C -0.527 174.156 174.900 -0.362 0.000 1.072 158 G CA -0.292 44.263 45.100 -0.908 0.000 1.016 158 G HN 0.521 nan 8.290 nan 0.000 0.418 159 L N 1.387 122.627 121.223 0.028 0.000 2.313 159 L HA 0.447 4.787 4.340 -0.001 0.000 0.268 159 L C 0.714 177.842 176.870 0.430 0.000 1.010 159 L CA -1.033 53.952 54.840 0.241 0.000 0.814 159 L CB 1.727 43.914 42.059 0.213 0.000 1.304 159 L HN 0.340 nan 8.230 nan 0.000 0.441 160 S N -0.162 115.811 115.700 0.454 0.000 2.558 160 S HA 0.007 4.476 4.470 -0.001 0.000 0.288 160 S C -0.707 174.099 174.600 0.343 0.000 1.318 160 S CA 0.027 58.480 58.200 0.422 0.000 1.056 160 S CB 0.010 63.411 63.200 0.335 0.000 0.853 160 S HN 0.347 nan 8.310 nan 0.000 0.505 161 Y N 2.498 122.878 120.300 0.134 0.000 2.434 161 Y HA 0.501 5.051 4.550 -0.001 0.000 0.341 161 Y C -0.085 175.867 175.900 0.087 0.000 0.965 161 Y CA -1.811 56.346 58.100 0.096 0.000 1.205 161 Y CB -0.163 38.326 38.460 0.048 0.000 1.121 161 Y HN 0.684 nan 8.280 nan 0.000 0.507 162 A N 7.071 129.797 122.820 -0.156 0.000 2.376 162 A HA 0.270 4.590 4.320 -0.001 0.000 0.298 162 A C 1.098 178.361 177.584 -0.534 0.000 1.271 162 A CA -0.474 51.422 52.037 -0.234 0.000 0.926 162 A CB 0.193 19.165 19.000 -0.048 0.000 1.141 162 A HN 0.874 nan 8.150 nan 0.000 0.539 163 K N 1.614 121.659 120.400 -0.591 0.000 2.148 163 K HA -0.068 4.251 4.320 -0.001 0.000 0.204 163 K C 0.382 176.818 176.600 -0.273 0.000 1.050 163 K CA 0.913 56.842 56.287 -0.596 0.000 0.942 163 K CB 0.155 32.462 32.500 -0.322 0.000 0.724 163 K HN 0.666 nan 8.250 nan 0.000 0.446 164 N N 0.248 118.829 118.700 -0.198 0.000 2.268 164 N HA 0.037 4.777 4.740 -0.001 0.000 0.204 164 N C 0.708 176.149 175.510 -0.115 0.000 1.124 164 N CA 0.659 53.621 53.050 -0.146 0.000 0.838 164 N CB 0.990 39.368 38.487 -0.182 0.000 0.994 164 N HN 0.266 nan 8.380 nan 0.000 0.489 165 G N 1.266 110.016 108.800 -0.084 0.000 2.593 165 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.237 165 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.237 165 G C -0.735 174.155 174.900 -0.017 0.000 1.312 165 G CA -0.518 44.570 45.100 -0.020 0.000 0.896 165 G HN 0.352 nan 8.290 nan 0.000 0.574 166 E N -0.337 119.872 120.200 0.015 0.000 2.283 166 E HA 0.555 4.904 4.350 -0.001 0.000 0.267 166 E C 1.447 178.062 176.600 0.025 0.000 1.045 166 E CA -0.740 55.671 56.400 0.019 0.000 0.884 166 E CB 1.703 31.425 29.700 0.037 0.000 1.106 166 E HN 0.408 nan 8.360 nan 0.000 0.408 167 L N 1.516 122.752 121.223 0.020 0.000 2.131 167 L HA -0.175 4.165 4.340 -0.001 0.000 0.210 167 L C 2.139 179.074 176.870 0.109 0.000 1.092 167 L CA 0.721 55.601 54.840 0.066 0.000 0.759 167 L CB -0.161 41.909 42.059 0.018 0.000 0.903 167 L HN 0.628 nan 8.230 nan 0.000 0.435 168 L N 0.280 121.542 121.223 0.065 0.000 2.013 168 L HA -0.270 4.070 4.340 -0.001 0.000 0.212 168 L C 2.403 179.333 176.870 0.100 0.000 1.073 168 L CA 1.865 56.747 54.840 0.070 0.000 0.753 168 L CB -0.617 41.477 42.059 0.059 0.000 0.890 168 L HN 0.034 nan 8.230 nan 0.000 0.432 169 K N -1.192 119.273 120.400 0.110 0.000 2.044 169 K HA -0.249 4.070 4.320 -0.001 0.000 0.210 169 K C 2.111 178.827 176.600 0.195 0.000 1.049 169 K CA 2.028 58.391 56.287 0.126 0.000 0.927 169 K CB -0.961 31.603 32.500 0.106 0.000 0.713 169 K HN 0.447 nan 8.250 nan 0.000 0.443 170 Y N 0.542 120.877 120.300 0.058 0.000 2.263 170 Y HA -0.017 4.533 4.550 -0.001 0.000 0.292 170 Y C 1.854 177.872 175.900 0.196 0.000 1.130 170 Y CA 0.873 59.031 58.100 0.096 0.000 1.179 170 Y CB -0.196 38.308 38.460 0.074 0.000 0.998 170 Y HN -0.014 nan 8.280 nan 0.000 0.532 171 I N -0.504 120.196 120.570 0.216 0.000 2.226 171 I HA -0.343 3.827 4.170 -0.001 0.000 0.245 171 I C 2.690 178.843 176.117 0.060 0.000 1.100 171 I CA 1.567 62.915 61.300 0.080 0.000 1.374 171 I CB -0.330 37.649 38.000 -0.035 0.000 1.057 171 I HN 0.093 nan 8.210 nan 0.000 0.413 172 R N 0.863 121.406 120.500 0.071 0.000 2.092 172 R HA -0.178 4.162 4.340 -0.001 0.000 0.231 172 R C 2.307 178.637 176.300 0.050 0.000 1.119 172 R CA 1.374 57.507 56.100 0.055 0.000 0.970 172 R CB 0.006 30.342 30.300 0.060 0.000 0.864 172 R HN 0.204 nan 8.270 nan 0.000 0.440 173 K N 0.525 120.963 120.400 0.064 0.000 1.967 173 K HA -0.135 4.184 4.320 -0.001 0.000 0.212 173 K C 1.904 178.508 176.600 0.007 0.000 1.044 173 K CA 1.885 58.200 56.287 0.047 0.000 0.942 173 K CB -0.161 32.390 32.500 0.085 0.000 0.726 173 K HN 0.270 nan 8.250 nan 0.000 0.440 174 I N -1.434 119.111 120.570 -0.042 0.000 3.684 174 I HA 0.257 4.426 4.170 -0.001 0.000 0.304 174 I C 0.677 176.789 176.117 -0.009 0.000 1.278 174 I CA 0.452 61.706 61.300 -0.076 0.000 1.272 174 I CB 0.078 37.931 38.000 -0.244 0.000 1.029 174 I HN 0.401 nan 8.210 nan 0.000 0.458 175 G N 1.548 110.364 108.800 0.027 0.000 2.598 175 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.244 175 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.244 175 G C -0.028 174.926 174.900 0.089 0.000 1.302 175 G CA 0.117 45.238 45.100 0.035 0.000 0.903 175 G HN 1.053 nan 8.290 nan 0.000 0.575 176 S N -0.120 115.615 115.700 0.058 0.000 2.576 176 S HA 0.618 5.088 4.470 -0.001 0.000 0.276 176 S C 0.075 174.834 174.600 0.265 0.000 1.339 176 S CA -0.345 57.894 58.200 0.065 0.000 1.039 176 S CB 0.741 63.916 63.200 -0.041 0.000 0.902 176 S HN 0.919 nan 8.310 nan 0.000 0.516 177 F N 2.558 122.502 119.950 -0.009 0.000 2.399 177 F HA 0.299 4.825 4.527 -0.000 0.000 0.342 177 F C 1.148 177.042 175.800 0.157 0.000 1.106 177 F CA -1.786 56.241 58.000 0.044 0.000 1.196 177 F CB 0.301 39.352 39.000 0.085 0.000 1.163 177 F HN 0.774 nan 8.300 nan 0.000 0.547 178 D N 0.978 121.551 120.400 0.288 0.000 2.363 178 D HA -0.049 4.590 4.640 -0.001 0.000 0.240 178 D C 0.785 177.136 176.300 0.085 0.000 1.236 178 D CA -0.186 53.956 54.000 0.236 0.000 0.927 178 D CB 0.425 41.273 40.800 0.081 0.000 1.150 178 D HN 0.736 nan 8.370 nan 0.000 0.458 179 E N -0.574 119.397 120.200 -0.383 0.000 2.150 179 E HA -0.145 4.205 4.350 -0.001 0.000 0.193 179 E C 1.543 178.026 176.600 -0.195 0.000 0.985 179 E CA 1.146 57.132 56.400 -0.690 0.000 0.814 179 E CB 0.061 29.068 29.700 -1.155 0.000 0.752 179 E HN 0.591 nan 8.360 nan 0.000 0.466 180 T N -0.155 114.314 114.554 -0.143 0.000 2.746 180 T HA -0.163 4.187 4.350 -0.001 0.000 0.267 180 T C 1.946 176.666 174.700 0.034 0.000 1.039 180 T CA 1.268 63.319 62.100 -0.082 0.000 1.142 180 T CB -0.335 68.476 68.868 -0.096 0.000 0.866 180 T HN 0.338 nan 8.240 nan 0.000 0.444 181 C N 1.383 120.740 119.300 0.094 0.000 2.457 181 C HA -0.013 4.447 4.460 -0.001 0.000 0.278 181 C C 3.075 178.384 174.990 0.530 0.000 1.309 181 C CA 0.671 59.837 59.018 0.247 0.000 1.735 181 C CB -1.349 26.404 27.740 0.023 0.000 1.992 181 C HN 0.572 nan 8.230 nan 0.000 0.493 182 T N 0.507 115.360 114.554 0.499 0.000 2.720 182 T HA -0.220 4.130 4.350 -0.001 0.000 0.268 182 T C 2.030 177.038 174.700 0.514 0.000 1.037 182 T CA 1.567 63.996 62.100 0.549 0.000 1.144 182 T CB -0.273 68.887 68.868 0.486 0.000 0.864 182 T HN 0.592 nan 8.240 nan 0.000 0.444 183 R N -0.368 120.331 120.500 0.330 0.000 2.062 183 R HA -0.043 4.297 4.340 -0.001 0.000 0.229 183 R C 2.254 178.631 176.300 0.129 0.000 1.128 183 R CA 1.182 57.331 56.100 0.081 0.000 0.960 183 R CB -0.491 29.611 30.300 -0.331 0.000 0.855 183 R HN 0.353 nan 8.270 nan 0.000 0.432 184 F N 0.630 120.546 119.950 -0.057 0.000 2.069 184 F HA -0.243 4.284 4.527 -0.001 0.000 0.298 184 F C 1.616 177.272 175.800 -0.240 0.000 1.113 184 F CA 1.676 59.544 58.000 -0.220 0.000 1.214 184 F CB -0.576 38.196 39.000 -0.379 0.000 0.978 184 F HN 0.034 nan 8.300 nan 0.000 0.474 185 Y N 0.125 120.520 120.300 0.159 0.000 2.242 185 Y HA -0.159 4.391 4.550 -0.000 0.000 0.291 185 Y C 2.678 178.596 175.900 0.030 0.000 1.137 185 Y CA 1.767 59.906 58.100 0.064 0.000 1.181 185 Y CB -1.343 37.298 38.460 0.301 0.000 0.989 185 Y HN 0.003 nan 8.280 nan 0.000 0.527 186 T N -0.192 114.545 114.554 0.304 0.000 2.746 186 T HA -0.224 4.126 4.350 -0.001 0.000 0.267 186 T C 2.243 177.096 174.700 0.256 0.000 1.039 186 T CA 1.359 63.678 62.100 0.366 0.000 1.142 186 T CB -0.606 68.646 68.868 0.639 0.000 0.866 186 T HN 0.435 nan 8.240 nan 0.000 0.444 187 A N 1.632 124.498 122.820 0.077 0.000 1.933 187 A HA -0.131 4.189 4.320 -0.001 0.000 0.218 187 A C 2.229 179.717 177.584 -0.160 0.000 1.175 187 A CA 1.425 53.333 52.037 -0.216 0.000 0.628 187 A CB -0.445 18.154 19.000 -0.669 0.000 0.814 187 A HN 0.546 nan 8.150 nan 0.000 0.444 188 E N -0.370 119.597 120.200 -0.389 0.000 2.106 188 E HA -0.130 4.220 4.350 -0.001 0.000 0.192 188 E C 1.893 178.294 176.600 -0.332 0.000 0.984 188 E CA 1.137 57.202 56.400 -0.557 0.000 0.806 188 E CB -0.288 28.793 29.700 -1.031 0.000 0.750 188 E HN 0.723 nan 8.360 nan 0.000 0.458 189 I N 0.786 121.270 120.570 -0.143 0.000 2.226 189 I HA -0.245 3.925 4.170 -0.001 0.000 0.245 189 I C 2.432 178.583 176.117 0.058 0.000 1.100 189 I CA 0.739 62.017 61.300 -0.037 0.000 1.374 189 I CB -0.255 37.764 38.000 0.033 0.000 1.057 189 I HN -0.051 nan 8.210 nan 0.000 0.413 190 V N -0.113 119.885 119.914 0.139 0.000 2.295 190 V HA -0.323 3.797 4.120 -0.001 0.000 0.246 190 V C 2.622 178.799 176.094 0.138 0.000 1.049 190 V CA 2.324 64.742 62.300 0.195 0.000 1.024 190 V CB -0.587 31.353 31.823 0.195 0.000 0.648 190 V HN 0.459 nan 8.190 nan 0.000 0.447 191 S N -0.521 115.304 115.700 0.208 0.000 2.368 191 S HA -0.187 4.283 4.470 -0.001 0.000 0.225 191 S C 2.125 176.802 174.600 0.129 0.000 1.030 191 S CA 1.601 59.930 58.200 0.215 0.000 0.999 191 S CB -0.331 63.131 63.200 0.438 0.000 0.844 191 S HN 0.622 nan 8.310 nan 0.000 0.459 192 A N 1.296 124.206 122.820 0.150 0.000 1.902 192 A HA 0.038 4.357 4.320 -0.001 0.000 0.217 192 A C 2.192 179.893 177.584 0.195 0.000 1.181 192 A CA 1.394 53.492 52.037 0.102 0.000 0.623 192 A CB -0.792 18.126 19.000 -0.137 0.000 0.818 192 A HN 0.567 nan 8.150 nan 0.000 0.443 193 L N -0.849 120.397 121.223 0.037 0.000 2.083 193 L HA -0.192 4.147 4.340 -0.001 0.000 0.209 193 L C 2.652 179.264 176.870 -0.428 0.000 1.083 193 L CA 1.684 56.435 54.840 -0.148 0.000 0.752 193 L CB -0.437 41.546 42.059 -0.126 0.000 0.899 193 L HN 0.607 nan 8.230 nan 0.000 0.433 194 E N -0.230 119.615 120.200 -0.592 0.000 2.058 194 E HA -0.303 4.047 4.350 -0.001 0.000 0.194 194 E C 2.199 178.572 176.600 -0.378 0.000 0.997 194 E CA 1.597 57.398 56.400 -0.998 0.000 0.801 194 E CB -0.202 28.975 29.700 -0.873 0.000 0.746 194 E HN 0.457 nan 8.360 nan 0.000 0.450 195 Y N 0.759 120.899 120.300 -0.266 0.000 2.145 195 Y HA -0.239 4.310 4.550 -0.001 0.000 0.286 195 Y C 2.113 177.937 175.900 -0.127 0.000 1.145 195 Y CA 1.655 59.648 58.100 -0.179 0.000 1.148 195 Y CB -0.401 37.901 38.460 -0.263 0.000 0.981 195 Y HN 0.150 nan 8.280 nan 0.000 0.507 196 L N 0.084 121.284 121.223 -0.039 0.000 1.994 196 L HA -0.249 4.091 4.340 -0.001 0.000 0.208 196 L C 2.366 179.258 176.870 0.036 0.000 1.071 196 L CA 2.239 57.053 54.840 -0.044 0.000 0.745 196 L CB -1.032 41.177 42.059 0.250 0.000 0.892 196 L HN 0.383 nan 8.230 nan 0.000 0.431 197 H N -1.835 117.201 119.070 -0.057 0.000 2.491 197 H HA -0.038 4.518 4.556 -0.001 0.000 0.290 197 H C 1.990 177.266 175.328 -0.087 0.000 1.050 197 H CA 0.396 56.432 56.048 -0.020 0.000 1.309 197 H CB -0.070 29.752 29.762 0.099 0.000 1.392 197 H HN 0.540 nan 8.280 nan 0.000 0.554 198 G N 1.041 109.805 108.800 -0.061 0.000 2.443 198 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.219 198 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.219 198 G C 1.554 176.355 174.900 -0.166 0.000 1.131 198 G CA 0.229 45.255 45.100 -0.123 0.000 0.775 198 G HN 0.201 nan 8.290 nan 0.000 0.547 199 K N 0.391 120.645 120.400 -0.243 0.000 2.444 199 K HA 0.139 4.459 4.320 -0.001 0.000 0.193 199 K C 1.451 177.969 176.600 -0.137 0.000 1.024 199 K CA 0.518 56.663 56.287 -0.237 0.000 1.077 199 K CB 0.267 32.546 32.500 -0.367 0.000 0.833 199 K HN 0.347 nan 8.250 nan 0.000 0.517 200 G N 2.092 110.841 108.800 -0.084 0.000 2.182 200 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.248 200 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.248 200 G C -0.059 174.810 174.900 -0.052 0.000 1.042 200 G CA -0.047 45.017 45.100 -0.061 0.000 0.775 200 G HN 0.283 nan 8.290 nan 0.000 0.501 201 I N 0.129 120.686 120.570 -0.021 0.000 2.433 201 I HA 0.540 4.710 4.170 -0.001 0.000 0.292 201 I C 0.389 176.573 176.117 0.112 0.000 1.001 201 I CA -1.183 60.130 61.300 0.022 0.000 1.119 201 I CB 1.743 39.744 38.000 0.002 0.000 1.289 201 I HN -0.017 nan 8.210 nan 0.000 0.438 202 I N 4.994 125.614 120.570 0.084 0.000 2.359 202 I HA 0.190 4.360 4.170 -0.001 0.000 0.294 202 I C 1.268 177.519 176.117 0.224 0.000 0.987 202 I CA -0.434 60.951 61.300 0.143 0.000 1.225 202 I CB 1.280 39.312 38.000 0.054 0.000 1.366 202 I HN 0.669 nan 8.210 nan 0.000 0.466 203 H N 6.690 125.900 119.070 0.233 0.000 2.299 203 H HA -0.043 4.513 4.556 -0.001 0.000 0.302 203 H C 1.114 176.506 175.328 0.108 0.000 1.078 203 H CA 2.031 58.166 56.048 0.146 0.000 1.323 203 H CB 0.404 30.238 29.762 0.119 0.000 1.381 203 H HN 0.634 nan 8.280 nan 0.000 0.498 204 R N -1.056 119.676 120.500 0.386 0.000 3.884 204 R HA -0.181 4.158 4.340 -0.001 0.000 0.464 204 R C -0.293 176.292 176.300 0.474 0.000 0.963 204 R CA 1.322 57.645 56.100 0.370 0.000 1.408 204 R CB -1.440 29.078 30.300 0.364 0.000 2.054 204 R HN 0.303 nan 8.270 nan 0.000 0.522 205 D N -0.056 120.674 120.400 0.550 0.000 3.007 205 D HA 0.163 4.802 4.640 -0.001 0.000 0.363 205 D C -1.161 175.142 176.300 0.005 0.000 1.474 205 D CA -0.450 53.775 54.000 0.374 0.000 0.767 205 D CB 0.413 41.482 40.800 0.448 0.000 1.227 205 D HN 0.034 nan 8.370 nan 0.000 0.471 206 L N 2.255 123.344 121.223 -0.223 0.000 2.418 206 L HA 0.329 4.668 4.340 -0.001 0.000 0.274 206 L C -0.049 176.588 176.870 -0.388 0.000 1.135 206 L CA 0.740 55.290 54.840 -0.483 0.000 0.870 206 L CB -0.120 41.751 42.059 -0.314 0.000 1.154 206 L HN 0.169 nan 8.230 nan 0.000 0.462 207 K N 3.050 123.183 120.400 -0.445 0.000 2.607 207 K HA 0.458 4.778 4.320 -0.001 0.000 0.287 207 K C -2.806 173.583 176.600 -0.351 0.000 0.996 207 K CA -1.527 54.347 56.287 -0.687 0.000 0.876 207 K CB 0.738 32.728 32.500 -0.850 0.000 1.496 207 K HN 0.033 nan 8.250 nan 0.000 0.415 208 P HA -0.211 nan 4.420 nan 0.000 0.219 208 P C 0.944 178.212 177.300 -0.055 0.000 1.146 208 P CA 1.306 64.345 63.100 -0.102 0.000 0.808 208 P CB 0.195 31.874 31.700 -0.035 0.000 0.779 209 E N -0.442 119.727 120.200 -0.052 0.000 2.153 209 E HA -0.177 4.173 4.350 -0.001 0.000 0.194 209 E C 0.894 177.495 176.600 0.002 0.000 0.988 209 E CA 0.964 57.364 56.400 -0.001 0.000 0.811 209 E CB -0.209 29.506 29.700 0.024 0.000 0.746 209 E HN 0.162 nan 8.360 nan 0.000 0.466 210 N N 0.015 118.695 118.700 -0.033 0.000 2.203 210 N HA 0.157 4.896 4.740 -0.001 0.000 0.207 210 N C -0.593 174.907 175.510 -0.016 0.000 1.130 210 N CA 0.133 53.179 53.050 -0.007 0.000 0.861 210 N CB 0.830 39.304 38.487 -0.021 0.000 1.005 210 N HN 0.152 nan 8.380 nan 0.000 0.507 211 I N 2.125 122.672 120.570 -0.037 0.000 2.307 211 I HA 0.224 4.394 4.170 -0.001 0.000 0.287 211 I C 0.124 176.239 176.117 -0.003 0.000 1.054 211 I CA -0.355 60.929 61.300 -0.027 0.000 1.218 211 I CB 0.719 38.688 38.000 -0.052 0.000 1.398 211 I HN -0.266 nan 8.210 nan 0.000 0.475 212 L N 6.220 127.458 121.223 0.024 0.000 2.454 212 L HA 0.517 4.857 4.340 -0.001 0.000 0.256 212 L C -0.332 176.539 176.870 0.003 0.000 1.136 212 L CA -0.819 54.034 54.840 0.021 0.000 0.804 212 L CB 0.804 42.895 42.059 0.053 0.000 1.181 212 L HN 0.419 nan 8.230 nan 0.000 0.469 213 L N 1.554 122.755 121.223 -0.037 0.000 2.333 213 L HA 0.340 4.680 4.340 -0.001 0.000 0.280 213 L C -0.127 176.715 176.870 -0.047 0.000 1.004 213 L CA -0.764 54.044 54.840 -0.055 0.000 0.820 213 L CB 1.623 43.572 42.059 -0.184 0.000 1.247 213 L HN 0.665 nan 8.230 nan 0.000 0.416 214 N N 1.404 120.119 118.700 0.024 0.000 2.322 214 N HA 0.044 4.783 4.740 -0.001 0.000 0.270 214 N C 0.545 176.040 175.510 -0.026 0.000 1.286 214 N CA -0.283 52.778 53.050 0.017 0.000 0.948 214 N CB 0.425 38.982 38.487 0.118 0.000 1.164 214 N HN 0.542 nan 8.380 nan 0.000 0.551 215 E N -1.231 118.954 120.200 -0.025 0.000 2.160 215 E HA -0.144 4.206 4.350 -0.001 0.000 0.195 215 E C 0.055 176.644 176.600 -0.019 0.000 0.991 215 E CA 1.257 57.634 56.400 -0.037 0.000 0.810 215 E CB -0.063 29.626 29.700 -0.019 0.000 0.742 215 E HN 0.564 nan 8.360 nan 0.000 0.466 216 D N -0.550 119.866 120.400 0.027 0.000 2.340 216 D HA 0.039 4.679 4.640 -0.001 0.000 0.217 216 D C 0.337 176.591 176.300 -0.077 0.000 1.081 216 D CA 0.132 54.141 54.000 0.015 0.000 0.842 216 D CB 0.687 41.552 40.800 0.108 0.000 0.934 216 D HN 0.058 nan 8.370 nan 0.000 0.511 217 M N 0.679 120.247 119.600 -0.052 0.000 2.879 217 M HA -0.174 4.306 4.480 -0.001 0.000 0.210 217 M C -0.503 175.802 176.300 0.009 0.000 0.550 217 M CA 0.785 56.045 55.300 -0.066 0.000 0.732 217 M CB -2.440 30.100 32.600 -0.101 0.000 2.662 217 M HN 0.216 nan 8.290 nan 0.000 0.516 218 H N 0.612 119.832 119.070 0.249 0.000 2.488 218 H HA 0.636 5.192 4.556 -0.001 0.000 0.347 218 H C 0.757 176.228 175.328 0.240 0.000 1.174 218 H CA -0.366 55.880 56.048 0.331 0.000 1.307 218 H CB 1.103 31.136 29.762 0.451 0.000 1.517 218 H HN 0.565 nan 8.280 nan 0.000 0.554 219 I N -0.398 120.328 120.570 0.261 0.000 2.882 219 I HA 0.236 4.406 4.170 -0.001 0.000 0.286 219 I C -0.424 175.781 176.117 0.147 0.000 1.139 219 I CA -0.275 61.083 61.300 0.097 0.000 1.379 219 I CB 0.590 38.540 38.000 -0.084 0.000 1.410 219 I HN 0.367 nan 8.210 nan 0.000 0.594 220 Q N 5.447 125.301 119.800 0.090 0.000 2.483 220 Q HA 0.494 4.834 4.340 -0.001 0.000 0.245 220 Q C -1.247 174.807 176.000 0.090 0.000 0.902 220 Q CA -0.443 55.424 55.803 0.107 0.000 0.767 220 Q CB 2.290 31.118 28.738 0.151 0.000 1.341 220 Q HN 0.656 nan 8.270 nan 0.000 0.453 221 I N 1.298 121.895 120.570 0.045 0.000 2.529 221 I HA 0.269 4.439 4.170 -0.001 0.000 0.284 221 I C 0.650 177.022 176.117 0.425 0.000 1.082 221 I CA 0.402 61.795 61.300 0.156 0.000 1.406 221 I CB 1.314 39.373 38.000 0.099 0.000 1.405 221 I HN 0.456 nan 8.210 nan 0.000 0.548 222 T N 2.559 117.296 114.554 0.304 0.000 2.669 222 T HA 0.328 4.678 4.350 -0.001 0.000 0.283 222 T C -1.226 173.489 174.700 0.025 0.000 1.019 222 T CA -0.240 62.070 62.100 0.350 0.000 1.039 222 T CB 1.157 70.190 68.868 0.275 0.000 1.374 222 T HN 0.732 nan 8.240 nan 0.000 0.523 223 D N -0.138 120.299 120.400 0.061 0.000 3.293 223 D HA -0.123 4.517 4.640 -0.001 0.000 0.252 223 D C -0.446 175.597 176.300 -0.430 0.000 1.073 223 D CA 0.450 54.407 54.000 -0.070 0.000 0.957 223 D CB -1.513 39.289 40.800 0.003 0.000 0.987 223 D HN 0.399 nan 8.370 nan 0.000 0.422 224 F N -0.342 119.560 119.950 -0.080 0.000 2.678 224 F HA 0.359 4.886 4.527 -0.000 0.000 0.305 224 F C 2.392 178.113 175.800 -0.132 0.000 1.090 224 F CA 0.238 58.131 58.000 -0.178 0.000 1.272 224 F CB 0.454 39.385 39.000 -0.114 0.000 1.060 224 F HN 0.335 nan 8.300 nan 0.000 0.576 225 G N 0.236 109.064 108.800 0.047 0.000 2.469 225 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.220 225 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.220 225 G C 1.558 176.468 174.900 0.016 0.000 1.136 225 G CA 1.713 46.840 45.100 0.045 0.000 0.759 225 G HN 0.365 nan 8.290 nan 0.000 0.562 226 T N -0.801 113.637 114.554 -0.193 0.000 3.169 226 T HA 0.631 4.981 4.350 -0.001 0.000 0.250 226 T C 1.159 175.729 174.700 -0.217 0.000 1.111 226 T CA 0.347 62.213 62.100 -0.390 0.000 1.010 226 T CB 0.249 68.381 68.868 -1.225 0.000 0.984 226 T HN 0.425 nan 8.240 nan 0.000 0.537 227 A N 1.403 124.149 122.820 -0.123 0.000 2.262 227 A HA 0.636 4.956 4.320 -0.001 0.000 0.273 227 A C 0.281 177.863 177.584 -0.003 0.000 1.202 227 A CA -0.632 51.381 52.037 -0.040 0.000 0.811 227 A CB 0.377 19.410 19.000 0.055 0.000 1.159 227 A HN 0.515 nan 8.150 nan 0.000 0.505 228 K N -0.712 119.701 120.400 0.022 0.000 2.501 228 K HA 0.562 4.882 4.320 -0.001 0.000 0.252 228 K C -2.137 174.457 176.600 -0.010 0.000 0.934 228 K CA -0.515 55.772 56.287 -0.001 0.000 0.797 228 K CB 2.083 34.593 32.500 0.018 0.000 1.270 228 K HN 0.400 nan 8.250 nan 0.000 0.431 229 V N 5.632 125.525 119.914 -0.035 0.000 2.384 229 V HA 0.365 4.484 4.120 -0.001 0.000 0.287 229 V C -0.011 176.055 176.094 -0.046 0.000 1.020 229 V CA -0.820 61.453 62.300 -0.045 0.000 0.850 229 V CB 1.241 33.028 31.823 -0.060 0.000 0.987 229 V HN 0.735 nan 8.190 nan 0.000 0.436 230 L N 3.224 124.420 121.223 -0.046 0.000 2.456 230 L HA 0.410 4.749 4.340 -0.001 0.000 0.257 230 L C 1.057 177.901 176.870 -0.043 0.000 1.162 230 L CA 0.249 55.063 54.840 -0.044 0.000 0.808 230 L CB 1.484 43.514 42.059 -0.048 0.000 1.136 230 L HN 0.659 nan 8.230 nan 0.000 0.466 231 S N 0.117 115.794 115.700 -0.038 0.000 2.298 231 S HA 0.344 4.814 4.470 -0.001 0.000 0.245 231 S C -1.846 172.734 174.600 -0.033 0.000 1.230 231 S CA -0.702 57.477 58.200 -0.035 0.000 1.009 231 S CB -0.376 62.805 63.200 -0.031 0.000 1.019 231 S HN 0.561 nan 8.310 nan 0.000 0.459 239 A N 1.503 124.309 122.820 -0.024 0.000 1.887 239 A HA 0.190 4.509 4.320 -0.001 0.000 0.212 239 A C 0.640 178.226 177.584 0.004 0.000 1.198 239 A CA 1.458 53.487 52.037 -0.013 0.000 0.628 239 A CB -0.272 18.717 19.000 -0.018 0.000 0.847 239 A HN 0.700 nan 8.150 nan 0.000 0.449 243 V N 5.423 124.786 119.914 -0.919 0.000 2.525 243 V HA 0.842 4.962 4.120 -0.001 0.000 0.299 243 V C 0.139 175.446 176.094 -1.312 0.000 1.034 243 V CA 0.424 62.217 62.300 -0.845 0.000 0.863 243 V CB 1.113 32.691 31.823 -0.409 0.000 0.999 243 V HN 1.265 nan 8.190 nan 0.000 0.423 244 G N 4.219 112.490 108.800 -0.882 0.000 2.583 244 G HA2 0.256 4.216 3.960 -0.001 0.000 0.275 244 G HA3 0.256 4.216 3.960 -0.001 0.000 0.275 244 G C 0.172 175.049 174.900 -0.038 0.000 1.342 244 G CA -0.088 44.839 45.100 -0.288 0.000 1.030 244 G HN 0.876 nan 8.290 nan 0.000 0.520 245 T N 0.743 115.394 114.554 0.160 0.000 2.849 245 T HA 0.233 4.583 4.350 -0.001 0.000 0.289 245 T C 1.772 176.612 174.700 0.233 0.000 1.010 245 T CA 0.448 62.679 62.100 0.219 0.000 1.161 245 T CB 0.903 69.967 68.868 0.327 0.000 0.989 245 T HN 0.779 nan 8.240 nan 0.000 0.523 246 A N 3.892 126.809 122.820 0.163 0.000 1.927 246 A HA -0.230 4.090 4.320 -0.001 0.000 0.220 246 A C 2.237 179.886 177.584 0.108 0.000 1.185 246 A CA 1.658 53.804 52.037 0.182 0.000 0.639 246 A CB -0.538 18.392 19.000 -0.117 0.000 0.820 246 A HN 0.896 nan 8.150 nan 0.000 0.451 247 Q N -2.265 117.514 119.800 -0.035 0.000 2.364 247 Q HA -0.135 4.205 4.340 -0.001 0.000 0.207 247 Q C 0.764 176.540 176.000 -0.373 0.000 0.970 247 Q CA 1.309 56.953 55.803 -0.266 0.000 0.888 247 Q CB -0.109 28.335 28.738 -0.491 0.000 0.951 247 Q HN 0.932 nan 8.270 nan 0.000 0.469 248 Y N -1.410 119.001 120.300 0.184 0.000 2.467 248 Y HA 0.186 4.735 4.550 -0.000 0.000 0.250 248 Y C 0.406 176.451 175.900 0.242 0.000 1.155 248 Y CA -0.511 57.733 58.100 0.239 0.000 1.249 248 Y CB 0.768 39.331 38.460 0.171 0.000 1.146 248 Y HN -0.215 nan 8.280 nan 0.000 0.524 249 V N 2.076 122.098 119.914 0.181 0.000 2.637 249 V HA 0.064 4.184 4.120 -0.001 0.000 0.296 249 V C 0.612 176.469 176.094 -0.395 0.000 1.046 249 V CA -0.436 61.832 62.300 -0.054 0.000 1.066 249 V CB 0.926 32.685 31.823 -0.105 0.000 0.968 249 V HN 0.411 nan 8.190 nan 0.000 0.483 250 S N 5.761 121.086 115.700 -0.625 0.000 2.632 250 S HA 0.411 4.880 4.470 -0.001 0.000 0.271 250 S C -1.780 172.239 174.600 -0.969 0.000 1.260 250 S CA -1.277 56.147 58.200 -1.292 0.000 1.010 250 S CB 1.484 64.227 63.200 -0.761 0.000 0.965 250 S HN 0.514 nan 8.310 nan 0.000 0.534 251 P HA -0.169 nan 4.420 nan 0.000 0.215 251 P C 1.604 178.631 177.300 -0.455 0.000 1.153 251 P CA 1.358 64.051 63.100 -0.679 0.000 0.853 251 P CB -0.101 31.250 31.700 -0.581 0.000 0.788 252 E N 0.397 120.361 120.200 -0.394 0.000 2.204 252 E HA -0.143 4.207 4.350 -0.001 0.000 0.195 252 E C 1.920 178.375 176.600 -0.241 0.000 0.990 252 E CA 1.067 57.315 56.400 -0.254 0.000 0.821 252 E CB -1.278 28.314 29.700 -0.180 0.000 0.750 252 E HN 0.272 nan 8.360 nan 0.000 0.477 253 L N 0.283 121.330 121.223 -0.294 0.000 2.093 253 L HA -0.073 4.266 4.340 -0.001 0.000 0.208 253 L C 2.695 179.377 176.870 -0.313 0.000 1.085 253 L CA 0.929 55.606 54.840 -0.271 0.000 0.755 253 L CB -0.459 41.426 42.059 -0.289 0.000 0.904 253 L HN 0.132 nan 8.230 nan 0.000 0.435 254 L N -0.689 120.297 121.223 -0.394 0.000 2.313 254 L HA -0.089 4.251 4.340 -0.001 0.000 0.214 254 L C 2.508 179.217 176.870 -0.268 0.000 1.119 254 L CA 1.286 55.883 54.840 -0.406 0.000 0.809 254 L CB -0.479 41.281 42.059 -0.497 0.000 0.933 254 L HN 0.419 nan 8.230 nan 0.000 0.449 255 T N -4.323 110.095 114.554 -0.227 0.000 3.071 255 T HA 0.142 4.491 4.350 -0.001 0.000 0.239 255 T C 0.791 175.414 174.700 -0.127 0.000 0.997 255 T CA -0.260 61.744 62.100 -0.161 0.000 1.134 255 T CB 0.105 68.882 68.868 -0.151 0.000 0.928 255 T HN 0.096 nan 8.240 nan 0.000 0.453 256 E N 0.797 120.919 120.200 -0.130 0.000 2.254 256 E HA 0.516 4.865 4.350 -0.001 0.000 0.261 256 E C -0.756 175.782 176.600 -0.103 0.000 1.051 256 E CA -0.683 55.657 56.400 -0.101 0.000 0.902 256 E CB 1.213 30.860 29.700 -0.090 0.000 1.168 256 E HN 0.155 nan 8.360 nan 0.000 0.423 257 K N 1.104 121.458 120.400 -0.076 0.000 2.296 257 K HA 0.357 4.677 4.320 -0.001 0.000 0.257 257 K C -1.408 175.160 176.600 -0.055 0.000 1.088 257 K CA -0.002 56.245 56.287 -0.066 0.000 0.980 257 K CB 0.320 32.791 32.500 -0.048 0.000 1.430 257 K HN 0.264 nan 8.250 nan 0.000 0.441 258 S N 1.381 117.044 115.700 -0.062 0.000 2.546 258 S HA 0.342 4.811 4.470 -0.001 0.000 0.303 258 S C -1.677 172.895 174.600 -0.048 0.000 1.067 258 S CA -0.729 57.442 58.200 -0.048 0.000 0.944 258 S CB 1.010 64.180 63.200 -0.051 0.000 1.155 258 S HN 0.582 nan 8.310 nan 0.000 0.449 259 A N 2.810 125.618 122.820 -0.020 0.000 2.290 259 A HA 0.803 5.123 4.320 -0.001 0.000 0.310 259 A C 0.025 177.603 177.584 -0.010 0.000 1.202 259 A CA -0.323 51.712 52.037 -0.003 0.000 0.837 259 A CB 0.055 19.081 19.000 0.044 0.000 1.139 259 A HN 0.916 nan 8.150 nan 0.000 0.509 260 C N 0.864 120.157 119.300 -0.012 0.000 3.154 260 C HA 0.469 4.928 4.460 -0.001 0.000 0.312 260 C C 1.671 176.640 174.990 -0.035 0.000 1.349 260 C CA -0.866 58.135 59.018 -0.029 0.000 1.518 260 C CB 1.668 29.392 27.740 -0.027 0.000 1.934 260 C HN 1.053 nan 8.230 nan 0.000 0.462 261 K N 1.256 121.588 120.400 -0.113 0.000 2.127 261 K HA -0.208 4.112 4.320 -0.001 0.000 0.208 261 K C 2.136 178.771 176.600 0.058 0.000 1.047 261 K CA 2.174 58.333 56.287 -0.213 0.000 0.927 261 K CB -0.314 31.998 32.500 -0.314 0.000 0.716 261 K HN 0.829 nan 8.250 nan 0.000 0.450 262 S N 0.804 116.541 115.700 0.063 0.000 2.392 262 S HA -0.211 4.259 4.470 -0.001 0.000 0.232 262 S C 2.037 176.741 174.600 0.174 0.000 1.041 262 S CA 1.917 60.187 58.200 0.116 0.000 1.026 262 S CB -0.466 62.777 63.200 0.072 0.000 0.845 262 S HN 0.169 nan 8.310 nan 0.000 0.465 263 S N 2.241 118.018 115.700 0.129 0.000 2.382 263 S HA -0.087 4.382 4.470 -0.001 0.000 0.228 263 S C 1.512 176.262 174.600 0.251 0.000 1.027 263 S CA 1.291 59.579 58.200 0.146 0.000 0.991 263 S CB -0.595 62.643 63.200 0.063 0.000 0.823 263 S HN 0.564 nan 8.310 nan 0.000 0.469 264 D N 1.620 122.182 120.400 0.271 0.000 2.144 264 D HA 0.006 4.645 4.640 -0.001 0.000 0.200 264 D C 1.836 178.312 176.300 0.293 0.000 0.978 264 D CA 0.680 54.870 54.000 0.316 0.000 0.833 264 D CB -0.351 40.728 40.800 0.465 0.000 0.961 264 D HN 0.314 nan 8.370 nan 0.000 0.470 265 L N -0.117 121.287 121.223 0.301 0.000 2.093 265 L HA -0.101 4.239 4.340 -0.001 0.000 0.208 265 L C 2.491 179.490 176.870 0.216 0.000 1.085 265 L CA 0.667 55.643 54.840 0.226 0.000 0.755 265 L CB -0.290 41.878 42.059 0.181 0.000 0.904 265 L HN 0.222 nan 8.230 nan 0.000 0.435 266 W N 1.445 122.799 121.300 0.089 0.000 2.335 266 W HA -0.276 4.384 4.660 -0.001 0.000 0.311 266 W C 2.414 178.996 176.519 0.104 0.000 1.213 266 W CA 2.096 59.484 57.345 0.071 0.000 1.274 266 W CB -0.163 29.317 29.460 0.034 0.000 1.148 266 W HN 0.187 nan 8.180 nan 0.000 0.498 267 A N 0.783 123.829 122.820 0.378 0.000 1.969 267 A HA -0.201 4.119 4.320 -0.001 0.000 0.218 267 A C 1.977 179.662 177.584 0.168 0.000 1.169 267 A CA 1.686 53.912 52.037 0.314 0.000 0.635 267 A CB -1.149 18.014 19.000 0.273 0.000 0.810 267 A HN 0.367 nan 8.150 nan 0.000 0.445 268 L N 0.200 121.504 121.223 0.136 0.000 2.042 268 L HA -0.049 4.291 4.340 -0.001 0.000 0.210 268 L C 2.306 179.224 176.870 0.080 0.000 1.076 268 L CA 2.413 57.321 54.840 0.113 0.000 0.749 268 L CB -0.995 41.147 42.059 0.139 0.000 0.893 268 L HN 0.269 nan 8.230 nan 0.000 0.432 269 G N -1.243 107.553 108.800 -0.006 0.000 2.418 269 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.217 269 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.217 269 G C 1.537 176.383 174.900 -0.089 0.000 1.158 269 G CA 0.975 46.023 45.100 -0.085 0.000 0.771 269 G HN 0.554 nan 8.290 nan 0.000 0.545 270 C N 0.282 119.506 119.300 -0.127 0.000 2.440 270 C HA 0.085 4.544 4.460 -0.001 0.000 0.278 270 C C 2.819 177.902 174.990 0.155 0.000 1.295 270 C CA 0.356 59.348 59.018 -0.043 0.000 1.738 270 C CB -0.944 26.834 27.740 0.062 0.000 1.987 270 C HN 0.467 nan 8.230 nan 0.000 0.492 271 I N 0.764 121.444 120.570 0.184 0.000 2.315 271 I HA -0.165 4.005 4.170 -0.001 0.000 0.248 271 I C 2.246 178.438 176.117 0.125 0.000 1.117 271 I CA 1.588 62.983 61.300 0.158 0.000 1.404 271 I CB -0.318 37.735 38.000 0.088 0.000 1.071 271 I HN 0.291 nan 8.210 nan 0.000 0.419 272 I N -0.343 120.313 120.570 0.143 0.000 2.252 272 I HA -0.326 3.844 4.170 -0.001 0.000 0.245 272 I C 2.609 178.838 176.117 0.187 0.000 1.102 272 I CA 1.505 62.895 61.300 0.149 0.000 1.385 272 I CB -0.501 37.587 38.000 0.148 0.000 1.064 272 I HN 0.211 nan 8.210 nan 0.000 0.414 273 Y N 1.552 121.928 120.300 0.127 0.000 2.181 273 Y HA -0.314 4.236 4.550 -0.000 0.000 0.288 273 Y C 2.695 178.674 175.900 0.131 0.000 1.146 273 Y CA 1.959 60.202 58.100 0.239 0.000 1.164 273 Y CB -0.311 38.140 38.460 -0.015 0.000 0.982 273 Y HN 0.168 nan 8.280 nan 0.000 0.515 274 Q N -0.087 119.852 119.800 0.231 0.000 2.119 274 Q HA -0.140 4.199 4.340 -0.001 0.000 0.201 274 Q C 2.130 178.069 176.000 -0.102 0.000 0.972 274 Q CA 1.663 57.524 55.803 0.097 0.000 0.847 274 Q CB -0.178 28.638 28.738 0.129 0.000 0.903 274 Q HN 0.619 nan 8.270 nan 0.000 0.433 275 L N -0.298 120.824 121.223 -0.168 0.000 2.046 275 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 275 L C 2.338 179.025 176.870 -0.305 0.000 1.077 275 L CA 0.874 55.464 54.840 -0.416 0.000 0.747 275 L CB -0.398 41.456 42.059 -0.341 0.000 0.896 275 L HN 0.148 nan 8.230 nan 0.000 0.432 276 V N -0.259 119.502 119.914 -0.255 0.000 2.379 276 V HA -0.155 3.965 4.120 -0.001 0.000 0.245 276 V C 2.547 178.378 176.094 -0.439 0.000 1.044 276 V CA 1.747 63.787 62.300 -0.433 0.000 1.036 276 V CB -0.684 30.504 31.823 -1.059 0.000 0.664 276 V HN 0.447 nan 8.190 nan 0.000 0.453 277 A N -0.999 121.603 122.820 -0.363 0.000 2.081 277 A HA 0.382 4.701 4.320 -0.001 0.000 0.214 277 A C 2.126 179.629 177.584 -0.135 0.000 1.158 277 A CA 1.395 53.274 52.037 -0.264 0.000 0.724 277 A CB -0.209 18.537 19.000 -0.423 0.000 0.826 277 A HN 1.126 nan 8.150 nan 0.000 0.463 278 G N -2.043 106.687 108.800 -0.118 0.000 2.217 278 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.246 278 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.246 278 G C 0.037 174.927 174.900 -0.018 0.000 0.990 278 G CA 0.374 45.433 45.100 -0.068 0.000 0.627 278 G HN 0.588 nan 8.290 nan 0.000 0.522 279 L N 1.168 122.405 121.223 0.023 0.000 2.424 279 L HA 0.566 4.905 4.340 -0.001 0.000 0.258 279 L C -2.296 174.660 176.870 0.145 0.000 0.995 279 L CA -2.496 52.384 54.840 0.066 0.000 0.821 279 L CB 2.908 45.000 42.059 0.056 0.000 1.383 279 L HN -0.104 nan 8.230 nan 0.000 0.410 280 P HA 0.164 nan 4.420 nan 0.000 0.274 280 P C -2.408 174.784 177.300 -0.180 0.000 1.237 280 P CA -1.361 61.743 63.100 0.007 0.000 0.793 280 P CB 0.532 32.148 31.700 -0.141 0.000 0.977 281 P HA -0.030 nan 4.420 nan 0.000 0.219 281 P C -0.027 176.666 177.300 -1.011 0.000 1.150 281 P CA 1.263 63.574 63.100 -1.315 0.000 0.814 281 P CB 0.046 30.441 31.700 -2.175 0.000 0.787 282 F N 1.201 120.943 119.950 -0.347 0.000 2.361 282 F HA 0.448 4.975 4.527 -0.001 0.000 0.364 282 F C 0.995 176.695 175.800 -0.166 0.000 1.117 282 F CA -0.621 57.256 58.000 -0.204 0.000 1.071 282 F CB 1.072 39.983 39.000 -0.149 0.000 1.188 282 F HN -0.348 nan 8.300 nan 0.000 0.464 283 R N 2.407 122.909 120.500 0.004 0.000 2.604 283 R HA 0.940 5.279 4.340 -0.001 0.000 0.281 283 R C -1.048 175.241 176.300 -0.018 0.000 1.020 283 R CA -1.128 54.958 56.100 -0.024 0.000 0.899 283 R CB 2.442 32.718 30.300 -0.039 0.000 1.205 283 R HN 0.738 nan 8.270 nan 0.000 0.450 284 A N 0.455 123.256 122.820 -0.031 0.000 2.467 284 A HA 0.574 4.893 4.320 -0.001 0.000 0.301 284 A C 0.537 178.100 177.584 -0.035 0.000 1.126 284 A CA -0.214 51.806 52.037 -0.028 0.000 0.632 284 A CB 0.449 19.433 19.000 -0.028 0.000 1.331 284 A HN 0.700 nan 8.150 nan 0.000 0.482 285 G N -0.295 108.491 108.800 -0.024 0.000 2.432 285 G HA2 0.202 4.161 3.960 -0.001 0.000 0.219 285 G HA3 0.202 4.161 3.960 -0.001 0.000 0.219 285 G C 0.391 175.272 174.900 -0.032 0.000 1.135 285 G CA 1.601 46.688 45.100 -0.020 0.000 0.767 285 G HN 1.482 nan 8.290 nan 0.000 0.550 286 N N -2.548 116.124 118.700 -0.046 0.000 2.732 286 N HA 0.235 4.974 4.740 -0.001 0.000 0.259 286 N C 0.328 175.748 175.510 -0.150 0.000 1.402 286 N CA -0.691 52.319 53.050 -0.067 0.000 0.829 286 N CB 0.756 39.228 38.487 -0.025 0.000 1.495 286 N HN -0.077 nan 8.380 nan 0.000 0.511 287 E N -0.899 119.166 120.200 -0.224 0.000 2.110 287 E HA -0.218 4.132 4.350 -0.001 0.000 0.193 287 E C 0.668 176.864 176.600 -0.673 0.000 0.988 287 E CA 1.120 57.196 56.400 -0.540 0.000 0.804 287 E CB -0.274 29.124 29.700 -0.503 0.000 0.745 287 E HN 0.582 nan 8.360 nan 0.000 0.458 288 Y N 1.633 121.727 120.300 -0.343 0.000 2.097 288 Y HA -0.229 4.321 4.550 -0.000 0.000 0.282 288 Y C 2.070 177.893 175.900 -0.128 0.000 1.152 288 Y CA 1.541 59.545 58.100 -0.159 0.000 1.136 288 Y CB -0.356 38.069 38.460 -0.057 0.000 0.975 288 Y HN -0.072 nan 8.280 nan 0.000 0.498 289 L N -0.497 120.673 121.223 -0.088 0.000 2.131 289 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 289 L C 2.369 179.139 176.870 -0.166 0.000 1.092 289 L CA 1.232 55.998 54.840 -0.123 0.000 0.759 289 L CB -0.500 41.556 42.059 -0.006 0.000 0.903 289 L HN 0.304 nan 8.230 nan 0.000 0.435 290 I N -1.203 119.232 120.570 -0.224 0.000 2.202 290 I HA -0.277 3.893 4.170 -0.001 0.000 0.242 290 I C 2.231 178.283 176.117 -0.107 0.000 1.091 290 I CA 1.201 62.400 61.300 -0.169 0.000 1.368 290 I CB -0.226 37.629 38.000 -0.242 0.000 1.058 290 I HN 0.060 nan 8.210 nan 0.000 0.410 291 F N 0.954 120.772 119.950 -0.220 0.000 2.171 291 F HA -0.215 4.312 4.527 -0.001 0.000 0.300 291 F C 2.640 178.251 175.800 -0.315 0.000 1.090 291 F CA 1.129 58.961 58.000 -0.281 0.000 1.293 291 F CB -1.285 37.555 39.000 -0.267 0.000 1.013 291 F HN 0.165 nan 8.300 nan 0.000 0.486 292 Q N 0.164 119.849 119.800 -0.191 0.000 2.084 292 Q HA -0.205 4.134 4.340 -0.001 0.000 0.202 292 Q C 2.176 178.119 176.000 -0.095 0.000 0.978 292 Q CA 1.441 57.119 55.803 -0.208 0.000 0.844 292 Q CB -0.224 28.345 28.738 -0.281 0.000 0.898 292 Q HN 0.423 nan 8.270 nan 0.000 0.426 293 K N 0.275 120.647 120.400 -0.047 0.000 2.097 293 K HA -0.105 4.215 4.320 -0.001 0.000 0.205 293 K C 2.016 178.634 176.600 0.030 0.000 1.050 293 K CA 0.921 57.251 56.287 0.071 0.000 0.938 293 K CB -0.042 32.569 32.500 0.184 0.000 0.718 293 K HN 0.180 nan 8.250 nan 0.000 0.442 294 I N 1.466 121.904 120.570 -0.220 0.000 2.163 294 I HA -0.263 3.907 4.170 -0.001 0.000 0.240 294 I C 2.327 178.282 176.117 -0.271 0.000 1.081 294 I CA 1.159 62.126 61.300 -0.555 0.000 1.353 294 I CB -0.295 37.355 38.000 -0.583 0.000 1.054 294 I HN 0.170 nan 8.210 nan 0.000 0.407 295 I N -1.209 119.237 120.570 -0.206 0.000 2.614 295 I HA -0.194 3.975 4.170 -0.001 0.000 0.258 295 I C 1.779 177.862 176.117 -0.058 0.000 1.189 295 I CA 1.530 62.736 61.300 -0.157 0.000 1.462 295 I CB -0.438 37.467 38.000 -0.158 0.000 1.092 295 I HN 0.077 nan 8.210 nan 0.000 0.442 296 K N 0.920 121.312 120.400 -0.013 0.000 2.404 296 K HA 0.226 4.546 4.320 -0.001 0.000 0.194 296 K C 0.496 177.167 176.600 0.119 0.000 1.023 296 K CA -0.196 56.115 56.287 0.040 0.000 1.094 296 K CB 0.283 32.801 32.500 0.031 0.000 0.841 296 K HN 0.155 nan 8.250 nan 0.000 0.523 297 L N 2.062 123.403 121.223 0.197 0.000 3.678 297 L HA -0.225 4.115 4.340 -0.001 0.000 0.425 297 L C -0.357 176.768 176.870 0.424 0.000 1.240 297 L CA 0.918 56.000 54.840 0.403 0.000 0.876 297 L CB -1.289 40.970 42.059 0.333 0.000 1.766 297 L HN 0.273 nan 8.230 nan 0.000 0.917 298 E N 1.163 121.596 120.200 0.389 0.000 1.861 298 E HA 0.413 4.762 4.350 -0.001 0.000 0.263 298 E C -0.481 176.233 176.600 0.190 0.000 1.137 298 E CA -0.339 56.187 56.400 0.210 0.000 0.944 298 E CB 0.233 30.012 29.700 0.130 0.000 1.092 298 E HN 0.469 nan 8.360 nan 0.000 0.420 299 Y N 0.849 121.025 120.300 -0.206 0.000 2.670 299 Y HA 0.613 5.163 4.550 -0.001 0.000 0.334 299 Y C -1.496 174.150 175.900 -0.423 0.000 1.185 299 Y CA -1.470 56.336 58.100 -0.490 0.000 1.053 299 Y CB 1.342 39.154 38.460 -1.080 0.000 1.298 299 Y HN 0.045 nan 8.280 nan 0.000 0.459 300 D N 0.750 120.804 120.400 -0.577 0.000 2.661 300 D HA 0.357 4.997 4.640 -0.001 0.000 0.228 300 D C -1.637 174.407 176.300 -0.426 0.000 1.183 300 D CA -0.301 53.379 54.000 -0.533 0.000 0.844 300 D CB 2.409 43.073 40.800 -0.227 0.000 1.555 300 D HN 0.429 nan 8.370 nan 0.000 0.453 301 F N 1.581 121.414 119.950 -0.194 0.000 2.404 301 F HA 0.324 4.851 4.527 -0.000 0.000 0.345 301 F C -1.340 174.407 175.800 -0.089 0.000 1.110 301 F CA -1.354 56.548 58.000 -0.163 0.000 1.130 301 F CB 0.588 39.354 39.000 -0.390 0.000 1.129 301 F HN -0.069 nan 8.300 nan 0.000 0.500 302 P HA 0.167 nan 4.420 nan 0.000 0.274 302 P C -0.060 177.296 177.300 0.093 0.000 1.246 302 P CA -0.233 62.918 63.100 0.086 0.000 0.795 302 P CB 1.117 32.851 31.700 0.057 0.000 1.006 303 E N 0.441 120.664 120.200 0.038 0.000 2.047 303 E HA -0.162 4.188 4.350 -0.001 0.000 0.191 303 E C 1.670 178.275 176.600 0.009 0.000 0.987 303 E CA 1.448 57.861 56.400 0.022 0.000 0.799 303 E CB -0.353 29.349 29.700 0.004 0.000 0.752 303 E HN 0.505 nan 8.360 nan 0.000 0.449 304 K N 0.194 120.576 120.400 -0.030 0.000 2.551 304 K HA -0.001 4.319 4.320 -0.001 0.000 0.192 304 K C -0.387 176.098 176.600 -0.191 0.000 1.027 304 K CA -0.278 55.960 56.287 -0.082 0.000 1.059 304 K CB -0.274 32.166 32.500 -0.100 0.000 0.831 304 K HN -0.022 nan 8.250 nan 0.000 0.508 305 F N 2.318 122.098 119.950 -0.283 0.000 2.514 305 F HA -0.052 4.475 4.527 -0.000 0.000 0.399 305 F C -0.480 175.129 175.800 -0.318 0.000 1.011 305 F CA -0.117 57.650 58.000 -0.388 0.000 1.109 305 F CB -0.108 38.772 39.000 -0.201 0.000 0.980 305 F HN -0.051 nan 8.300 nan 0.000 0.538 306 F N 8.064 127.927 119.950 -0.143 0.000 2.417 306 F HA -0.069 4.457 4.527 -0.000 0.000 0.412 306 F C -1.215 174.606 175.800 0.035 0.000 0.964 306 F CA -1.432 56.537 58.000 -0.052 0.000 1.081 306 F CB -0.722 38.226 39.000 -0.086 0.000 0.909 306 F HN 0.432 nan 8.300 nan 0.000 0.522 307 P HA -0.204 nan 4.420 nan 0.000 0.216 307 P C 1.338 178.687 177.300 0.082 0.000 1.153 307 P CA 1.906 65.059 63.100 0.088 0.000 0.858 307 P CB 0.156 31.893 31.700 0.061 0.000 0.789 308 K N -0.711 119.769 120.400 0.135 0.000 2.148 308 K HA 0.005 4.325 4.320 -0.001 0.000 0.204 308 K C 2.141 178.819 176.600 0.130 0.000 1.050 308 K CA 1.269 57.648 56.287 0.154 0.000 0.942 308 K CB -0.536 32.075 32.500 0.185 0.000 0.724 308 K HN 0.041 nan 8.250 nan 0.000 0.446 309 A N 1.836 124.604 122.820 -0.087 0.000 1.930 309 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 309 A C 2.108 179.708 177.584 0.028 0.000 1.175 309 A CA 1.444 53.243 52.037 -0.398 0.000 0.627 309 A CB -0.434 18.229 19.000 -0.563 0.000 0.815 309 A HN 0.268 nan 8.150 nan 0.000 0.443 310 R N -0.033 120.517 120.500 0.085 0.000 2.081 310 R HA -0.195 4.145 4.340 -0.001 0.000 0.235 310 R C 1.838 177.986 176.300 -0.255 0.000 1.131 310 R CA 2.039 57.922 56.100 -0.362 0.000 0.960 310 R CB -0.528 29.322 30.300 -0.749 0.000 0.856 310 R HN 0.490 nan 8.270 nan 0.000 0.436 311 D N -0.143 120.197 120.400 -0.099 0.000 2.123 311 D HA -0.196 4.444 4.640 -0.001 0.000 0.196 311 D C 1.842 178.104 176.300 -0.064 0.000 0.992 311 D CA 1.144 55.139 54.000 -0.009 0.000 0.833 311 D CB -0.007 40.885 40.800 0.155 0.000 0.954 311 D HN 0.244 nan 8.370 nan 0.000 0.455 312 L N -0.061 121.075 121.223 -0.145 0.000 2.056 312 L HA -0.061 4.279 4.340 -0.001 0.000 0.207 312 L C 2.197 178.991 176.870 -0.126 0.000 1.078 312 L CA 1.333 55.953 54.840 -0.367 0.000 0.749 312 L CB -0.660 41.176 42.059 -0.370 0.000 0.901 312 L HN 0.043 nan 8.230 nan 0.000 0.433 313 V N -0.077 119.832 119.914 -0.009 0.000 2.343 313 V HA -0.276 3.844 4.120 -0.001 0.000 0.247 313 V C 2.479 178.635 176.094 0.103 0.000 1.051 313 V CA 1.959 64.312 62.300 0.089 0.000 1.036 313 V CB -0.737 31.263 31.823 0.294 0.000 0.654 313 V HN 0.506 nan 8.190 nan 0.000 0.451 314 E N -0.088 120.195 120.200 0.137 0.000 2.204 314 E HA -0.206 4.143 4.350 -0.001 0.000 0.195 314 E C 1.998 178.635 176.600 0.063 0.000 0.990 314 E CA 0.893 57.379 56.400 0.143 0.000 0.821 314 E CB -0.105 29.650 29.700 0.092 0.000 0.750 314 E HN 0.566 nan 8.360 nan 0.000 0.477 315 K N -0.012 120.391 120.400 0.005 0.000 2.444 315 K HA 0.097 4.416 4.320 -0.001 0.000 0.193 315 K C 1.617 178.216 176.600 -0.002 0.000 1.024 315 K CA 0.122 56.405 56.287 -0.007 0.000 1.077 315 K CB 0.448 32.915 32.500 -0.055 0.000 0.833 315 K HN 0.084 nan 8.250 nan 0.000 0.517 316 L N -0.065 121.149 121.223 -0.014 0.000 2.445 316 L HA 0.137 4.477 4.340 -0.001 0.000 0.207 316 L C 0.653 177.487 176.870 -0.058 0.000 1.053 316 L CA 0.124 54.953 54.840 -0.019 0.000 0.841 316 L CB 0.279 42.315 42.059 -0.039 0.000 1.074 316 L HN 0.037 nan 8.230 nan 0.000 0.479 317 L N 2.229 123.350 121.223 -0.170 0.000 2.423 317 L HA 0.222 4.562 4.340 -0.001 0.000 0.249 317 L C -0.939 175.952 176.870 0.035 0.000 1.276 317 L CA -0.265 54.337 54.840 -0.397 0.000 1.199 317 L CB -0.050 41.626 42.059 -0.639 0.000 1.407 317 L HN -0.060 nan 8.230 nan 0.000 0.410 318 V N 2.045 122.089 119.914 0.215 0.000 2.540 318 V HA 0.212 4.332 4.120 -0.001 0.000 0.302 318 V C 1.203 177.488 176.094 0.320 0.000 1.035 318 V CA -0.596 61.842 62.300 0.230 0.000 0.873 318 V CB 2.445 34.353 31.823 0.142 0.000 0.992 318 V HN 0.535 nan 8.190 nan 0.000 0.428 319 L N 1.096 122.468 121.223 0.248 0.000 2.042 319 L HA -0.060 4.279 4.340 -0.001 0.000 0.210 319 L C 1.190 178.101 176.870 0.068 0.000 1.076 319 L CA 1.325 56.250 54.840 0.142 0.000 0.749 319 L CB -0.068 42.039 42.059 0.081 0.000 0.893 319 L HN 0.738 nan 8.230 nan 0.000 0.432 320 D N 0.419 120.863 120.400 0.072 0.000 2.359 320 D HA 0.153 4.793 4.640 -0.001 0.000 0.250 320 D C 1.007 177.342 176.300 0.058 0.000 1.264 320 D CA 0.402 54.428 54.000 0.043 0.000 0.911 320 D CB 1.584 42.407 40.800 0.038 0.000 1.056 320 D HN 0.132 nan 8.370 nan 0.000 0.499 321 A N 3.135 125.977 122.820 0.036 0.000 1.986 321 A HA -0.218 4.101 4.320 -0.001 0.000 0.220 321 A C 2.022 179.631 177.584 0.043 0.000 1.171 321 A CA 2.228 54.292 52.037 0.045 0.000 0.640 321 A CB -0.775 18.227 19.000 0.005 0.000 0.811 321 A HN 0.656 nan 8.150 nan 0.000 0.451 322 T N -3.086 111.484 114.554 0.027 0.000 3.118 322 T HA 0.075 4.425 4.350 -0.001 0.000 0.260 322 T C 1.193 175.910 174.700 0.028 0.000 1.139 322 T CA 1.270 63.383 62.100 0.022 0.000 1.085 322 T CB -0.153 68.723 68.868 0.013 0.000 0.934 322 T HN 0.528 nan 8.240 nan 0.000 0.518 323 K N 0.364 120.788 120.400 0.040 0.000 2.399 323 K HA 0.267 4.587 4.320 -0.001 0.000 0.204 323 K C 0.302 176.930 176.600 0.047 0.000 1.023 323 K CA -0.341 55.971 56.287 0.040 0.000 1.127 323 K CB 0.605 33.132 32.500 0.045 0.000 0.856 323 K HN 0.262 nan 8.250 nan 0.000 0.514 324 R N 1.144 121.676 120.500 0.053 0.000 2.357 324 R HA 0.177 4.517 4.340 -0.001 0.000 0.296 324 R C -0.334 175.975 176.300 0.014 0.000 1.052 324 R CA -0.827 55.305 56.100 0.053 0.000 0.988 324 R CB 0.616 30.971 30.300 0.091 0.000 1.025 324 R HN -0.081 nan 8.270 nan 0.000 0.469 325 L N 2.163 123.384 121.223 -0.003 0.000 2.499 325 L HA 0.059 4.399 4.340 -0.001 0.000 0.273 325 L C 1.341 178.144 176.870 -0.111 0.000 1.195 325 L CA 1.910 56.727 54.840 -0.039 0.000 0.882 325 L CB 0.652 42.694 42.059 -0.029 0.000 1.133 325 L HN 0.987 nan 8.230 nan 0.000 0.483 326 G N 1.909 110.587 108.800 -0.203 0.000 2.279 326 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.223 326 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.223 326 G C 0.571 175.324 174.900 -0.245 0.000 1.015 326 G CA -0.071 44.760 45.100 -0.449 0.000 0.621 326 G HN 0.748 nan 8.290 nan 0.000 0.506 327 C N 2.873 122.123 119.300 -0.083 0.000 2.689 327 C HA 0.415 4.875 4.460 -0.001 0.000 0.409 327 C C 2.187 177.177 174.990 -0.001 0.000 1.293 327 C CA 0.340 59.353 59.018 -0.009 0.000 2.136 327 C CB 1.068 28.815 27.740 0.011 0.000 2.719 327 C HN 0.640 nan 8.230 nan 0.000 0.644 328 E N 1.647 121.861 120.200 0.023 0.000 2.110 328 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 328 E C 1.216 177.826 176.600 0.017 0.000 0.988 328 E CA 1.608 58.024 56.400 0.027 0.000 0.804 328 E CB -0.323 29.394 29.700 0.028 0.000 0.745 328 E HN 0.770 nan 8.360 nan 0.000 0.458 329 E N 0.111 120.319 120.200 0.013 0.000 2.347 329 E HA 0.021 4.371 4.350 -0.001 0.000 0.196 329 E C 1.404 178.011 176.600 0.011 0.000 1.008 329 E CA 0.615 57.021 56.400 0.011 0.000 0.852 329 E CB 0.018 29.725 29.700 0.011 0.000 0.783 329 E HN 0.165 nan 8.360 nan 0.000 0.505 330 M N 0.431 120.035 119.600 0.006 0.000 2.475 330 M HA 0.114 4.594 4.480 -0.001 0.000 0.261 330 M C -0.358 175.943 176.300 0.000 0.000 1.177 330 M CA 0.344 55.646 55.300 0.004 0.000 0.979 330 M CB 0.224 32.822 32.600 -0.003 0.000 1.482 330 M HN -0.087 nan 8.290 nan 0.000 0.484 331 E N -0.447 119.756 120.200 0.006 0.000 3.181 331 E HA -0.140 4.210 4.350 -0.001 0.000 0.293 331 E C 0.707 177.313 176.600 0.009 0.000 0.936 331 E CA 0.902 57.309 56.400 0.011 0.000 0.975 331 E CB -2.410 27.299 29.700 0.015 0.000 1.496 331 E HN 0.699 nan 8.360 nan 0.000 0.429 332 G N -0.427 108.370 108.800 -0.007 0.000 2.587 332 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.212 332 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.212 332 G C 0.280 175.133 174.900 -0.079 0.000 1.327 332 G CA -0.031 45.078 45.100 0.014 0.000 0.898 332 G HN 0.061 nan 8.290 nan 0.000 0.551 333 Y N 1.839 122.122 120.300 -0.027 0.000 2.457 333 Y HA 0.158 4.708 4.550 -0.001 0.000 0.292 333 Y C 2.955 178.771 175.900 -0.139 0.000 1.125 333 Y CA 2.189 60.236 58.100 -0.087 0.000 1.254 333 Y CB -0.414 37.976 38.460 -0.118 0.000 1.012 333 Y HN 0.761 nan 8.280 nan 0.000 0.555 334 G N 1.140 109.947 108.800 0.012 0.000 2.545 334 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.217 334 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.217 334 G C -0.468 174.414 174.900 -0.031 0.000 1.218 334 G CA 1.049 46.128 45.100 -0.035 0.000 0.787 334 G HN 0.265 nan 8.290 nan 0.000 0.571 335 P HA -0.084 nan 4.420 nan 0.000 0.216 335 P C 1.986 179.325 177.300 0.066 0.000 1.150 335 P CA 0.643 63.764 63.100 0.034 0.000 0.843 335 P CB -0.098 31.616 31.700 0.023 0.000 0.787 336 L N 0.151 121.372 121.223 -0.003 0.000 2.005 336 L HA -0.090 4.249 4.340 -0.001 0.000 0.207 336 L C 1.901 178.862 176.870 0.151 0.000 1.072 336 L CA 2.029 56.898 54.840 0.049 0.000 0.744 336 L CB -1.215 40.772 42.059 -0.120 0.000 0.895 336 L HN -0.214 nan 8.230 nan 0.000 0.433 337 K N -0.337 119.977 120.400 -0.144 0.000 2.280 337 K HA 0.017 4.336 4.320 -0.001 0.000 0.202 337 K C 1.701 178.392 176.600 0.150 0.000 1.047 337 K CA 0.991 57.016 56.287 -0.437 0.000 0.942 337 K CB -0.280 31.422 32.500 -1.329 0.000 0.739 337 K HN 0.460 nan 8.250 nan 0.000 0.457 338 A N 0.702 123.627 122.820 0.175 0.000 2.278 338 A HA -0.035 4.285 4.320 -0.001 0.000 0.212 338 A C 0.203 177.979 177.584 0.320 0.000 1.213 338 A CA -0.162 52.019 52.037 0.240 0.000 0.840 338 A CB -0.511 18.568 19.000 0.132 0.000 0.866 338 A HN 0.289 nan 8.150 nan 0.000 0.489 339 H N 0.455 119.733 119.070 0.345 0.000 2.815 339 H HA 0.073 4.629 4.556 -0.000 0.000 0.350 339 H C -1.687 173.785 175.328 0.241 0.000 1.080 339 H CA -1.116 55.093 56.048 0.269 0.000 1.433 339 H CB 1.107 31.033 29.762 0.273 0.000 1.432 339 H HN 0.002 nan 8.280 nan 0.000 0.592 340 P HA -0.233 nan 4.420 nan 0.000 0.218 340 P C 1.361 178.573 177.300 -0.146 0.000 1.154 340 P CA 1.237 64.168 63.100 -0.282 0.000 0.872 340 P CB -0.192 31.280 31.700 -0.381 0.000 0.790 341 F N -0.655 119.087 119.950 -0.347 0.000 2.154 341 F HA -0.175 4.351 4.527 -0.000 0.000 0.301 341 F C 1.376 177.057 175.800 -0.197 0.000 1.087 341 F CA 1.440 59.307 58.000 -0.223 0.000 1.274 341 F CB -0.741 38.123 39.000 -0.227 0.000 1.009 341 F HN -0.168 nan 8.300 nan 0.000 0.485 342 F N 0.471 120.480 119.950 0.098 0.000 2.645 342 F HA 0.159 4.686 4.527 -0.001 0.000 0.300 342 F C 2.006 177.809 175.800 0.005 0.000 1.115 342 F CA 0.157 58.159 58.000 0.004 0.000 1.355 342 F CB -1.278 37.962 39.000 0.401 0.000 1.026 342 F HN 0.124 nan 8.300 nan 0.000 0.536 343 E N 1.026 121.285 120.200 0.098 0.000 2.097 343 E HA -0.260 4.089 4.350 -0.001 0.000 0.196 343 E C 1.993 178.614 176.600 0.035 0.000 1.000 343 E CA 1.992 58.439 56.400 0.079 0.000 0.804 343 E CB -0.069 29.642 29.700 0.018 0.000 0.740 343 E HN 0.376 nan 8.360 nan 0.000 0.454 344 S N -0.048 115.630 115.700 -0.037 0.000 2.562 344 S HA 0.079 4.548 4.470 -0.001 0.000 0.221 344 S C 0.753 175.293 174.600 -0.099 0.000 0.975 344 S CA -0.077 58.086 58.200 -0.062 0.000 0.918 344 S CB 0.091 63.238 63.200 -0.088 0.000 0.772 344 S HN 0.082 nan 8.310 nan 0.000 0.531 345 V N 2.989 122.809 119.914 -0.157 0.000 2.585 345 V HA 0.157 4.277 4.120 -0.001 0.000 0.296 345 V C 0.460 176.355 176.094 -0.331 0.000 1.035 345 V CA 0.124 62.199 62.300 -0.374 0.000 1.084 345 V CB 0.729 32.045 31.823 -0.845 0.000 0.953 345 V HN 0.364 nan 8.190 nan 0.000 0.483 346 T N 5.827 120.229 114.554 -0.253 0.000 2.747 346 T HA 0.151 4.501 4.350 -0.001 0.000 0.301 346 T C 0.467 175.089 174.700 -0.131 0.000 0.952 346 T CA 0.028 62.061 62.100 -0.112 0.000 0.983 346 T CB 0.095 68.940 68.868 -0.039 0.000 0.930 346 T HN 0.735 nan 8.240 nan 0.000 0.494 347 W N 1.489 122.800 121.300 0.020 0.000 2.800 347 W HA 0.089 4.748 4.660 -0.001 0.000 0.249 347 W C 1.657 178.193 176.519 0.028 0.000 1.294 347 W CA -0.137 57.214 57.345 0.010 0.000 1.402 347 W CB 0.101 29.560 29.460 -0.002 0.000 1.126 347 W HN 0.633 nan 8.180 nan 0.000 0.652 348 E N 0.137 120.461 120.200 0.207 0.000 2.230 348 E HA -0.095 4.255 4.350 -0.001 0.000 0.192 348 E C 0.933 177.586 176.600 0.089 0.000 0.987 348 E CA 0.896 57.380 56.400 0.141 0.000 0.841 348 E CB -0.288 29.474 29.700 0.104 0.000 0.783 348 E HN 0.178 nan 8.360 nan 0.000 0.481 349 N N -0.032 118.712 118.700 0.074 0.000 2.628 349 N HA 0.074 4.814 4.740 -0.001 0.000 0.299 349 N C 0.260 175.812 175.510 0.070 0.000 1.834 349 N CA -0.067 53.010 53.050 0.045 0.000 0.871 349 N CB -0.561 37.941 38.487 0.025 0.000 1.377 349 N HN 0.040 nan 8.380 nan 0.000 0.493 350 L N -0.105 121.187 121.223 0.115 0.000 2.042 350 L HA -0.158 4.182 4.340 -0.001 0.000 0.210 350 L C 2.429 179.453 176.870 0.256 0.000 1.076 350 L CA 1.405 56.353 54.840 0.180 0.000 0.749 350 L CB -0.533 41.643 42.059 0.196 0.000 0.893 350 L HN 0.525 nan 8.230 nan 0.000 0.432 351 H N -0.139 118.941 119.070 0.016 0.000 2.456 351 H HA -0.134 4.422 4.556 -0.001 0.000 0.296 351 H C 1.689 176.844 175.328 -0.289 0.000 1.079 351 H CA 0.909 56.774 56.048 -0.305 0.000 1.322 351 H CB 0.477 29.960 29.762 -0.465 0.000 1.388 351 H HN 0.406 nan 8.280 nan 0.000 0.538 352 Q N 0.638 120.368 119.800 -0.117 0.000 2.444 352 Q HA 0.041 4.380 4.340 -0.001 0.000 0.206 352 Q C 0.102 176.106 176.000 0.006 0.000 0.948 352 Q CA 0.375 56.122 55.803 -0.092 0.000 0.946 352 Q CB 0.389 29.102 28.738 -0.043 0.000 1.027 352 Q HN 0.637 nan 8.270 nan 0.000 0.513 353 Q N 0.491 120.360 119.800 0.115 0.000 2.241 353 Q HA 0.246 4.585 4.340 -0.001 0.000 0.254 353 Q C -0.545 175.540 176.000 0.143 0.000 0.917 353 Q CA -0.194 55.690 55.803 0.136 0.000 0.919 353 Q CB 1.301 30.156 28.738 0.195 0.000 1.237 353 Q HN -0.087 nan 8.270 nan 0.000 0.434 354 T N 4.747 119.286 114.554 -0.024 0.000 2.817 354 T HA 0.156 4.505 4.350 -0.001 0.000 0.295 354 T C -2.192 172.259 174.700 -0.416 0.000 0.958 354 T CA -0.997 61.019 62.100 -0.140 0.000 1.157 354 T CB 0.044 68.834 68.868 -0.130 0.000 0.898 354 T HN 0.312 nan 8.240 nan 0.000 0.536 355 P HA 0.187 nan 4.420 nan 0.000 0.268 355 P C -2.193 174.715 177.300 -0.654 0.000 1.205 355 P CA -1.259 61.160 63.100 -1.136 0.000 0.771 355 P CB -0.294 30.961 31.700 -0.742 0.000 0.858 356 P HA 0.105 nan 4.420 nan 0.000 0.269 356 P C -0.601 176.591 177.300 -0.181 0.000 1.209 356 P CA 0.179 63.087 63.100 -0.320 0.000 0.776 356 P CB 0.817 32.362 31.700 -0.258 0.000 0.876 357 K N 2.455 122.779 120.400 -0.127 0.000 2.270 357 K HA 0.326 4.646 4.320 -0.001 0.000 0.255 357 K C 0.062 176.622 176.600 -0.066 0.000 0.936 357 K CA -1.102 55.143 56.287 -0.069 0.000 0.809 357 K CB 0.913 33.373 32.500 -0.067 0.000 1.131 357 K HN 0.450 nan 8.250 nan 0.000 0.427 358 L N 1.329 122.521 121.223 -0.052 0.000 2.667 358 L HA 0.306 4.646 4.340 -0.001 0.000 0.278 358 L C -0.002 176.830 176.870 -0.063 0.000 1.217 358 L CA 1.066 55.852 54.840 -0.090 0.000 0.935 358 L CB -0.675 41.321 42.059 -0.104 0.000 1.193 358 L HN 0.910 nan 8.230 nan 0.000 0.493 359 T N 0.000 114.515 114.554 -0.066 0.000 3.816 359 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 359 T CA 0.000 nan 62.100 nan 0.000 1.349 359 T CB 0.000 nan 68.868 nan 0.000 0.612 359 T HN 0.000 nan 8.240 nan 0.000 0.658