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 3n6f_1_A DATA FIRST_RESID 67 DATA SEQUENCE GPKFPRVKNW ELGSITYDTL CAQSQQDGPC TPRRCLGSLV LPRXXXXXXX DATA SEQUENCE XXXXXAEQLL SQARDFINQY YSSIKRSGSQ AHEERLQEVE AEVASTGTYH DATA SEQUENCE LRESELVFGA KQAWRNAPRC VGRIQWGKLQ VFDARDCSSA QEMFTYICNH DATA SEQUENCE IKYATNRGNL RSAITVFPQR APGRGDFRIW NSQLVRYAGY RQQDGSVRGD DATA SEQUENCE PANVEITELC IQHGWTPGNG RFDVLPLLLQ APDEAPELFV LPPELVLEVP DATA SEQUENCE LEHPTLEWFA ALGLRWYALP AVSNMLLEIG GLEFSAAPFS GWYMSTEIGT DATA SEQUENCE RDLCDPHRYN ILEDVAVCMD LDTRTTSSLW KDKAAVEINL AVLHSFQLAK DATA SEQUENCE VTIVDHHAAT VSFMKHLDNE QKARGGCPAD WAWIVPPISG SLTPVFHQEM DATA SEQUENCE VNYILSPAFR YQPDPW 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 67 G HA2 0.000 nan 3.960 nan 0.000 0.244 67 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 67 G C 0.000 174.835 174.900 -0.109 0.000 0.946 67 G CA 0.000 45.068 45.100 -0.053 0.000 0.502 68 P HA 0.336 nan 4.420 nan 0.000 0.264 68 P C -0.189 177.061 177.300 -0.085 0.000 1.193 68 P CA 0.360 63.311 63.100 -0.249 0.000 0.763 68 P CB 0.841 32.107 31.700 -0.724 0.000 0.810 69 K N 2.652 122.971 120.400 -0.135 0.000 3.277 69 K HA 0.244 4.569 4.320 0.009 0.000 0.280 69 K C -0.580 175.624 176.600 -0.661 0.000 1.182 69 K CA 0.075 56.161 56.287 -0.336 0.000 1.219 69 K CB -0.544 31.732 32.500 -0.372 0.000 1.373 69 K HN 0.382 nan 8.250 nan 0.000 0.392 70 F N -0.505 119.463 119.950 0.030 0.000 2.626 70 F HA 0.317 4.849 4.527 0.009 0.000 0.311 70 F C -2.251 173.647 175.800 0.165 0.000 1.088 70 F CA -3.033 55.009 58.000 0.070 0.000 0.949 70 F CB 1.225 40.267 39.000 0.070 0.000 1.322 70 F HN -0.103 nan 8.300 nan 0.000 0.461 71 P HA 0.015 nan 4.420 nan 0.000 0.261 71 P C -0.581 176.831 177.300 0.187 0.000 1.183 71 P CA -0.048 63.169 63.100 0.195 0.000 0.761 71 P CB 0.420 32.202 31.700 0.137 0.000 0.785 72 R N 3.554 124.105 120.500 0.084 0.000 2.340 72 R HA 0.344 4.689 4.340 0.009 0.000 0.300 72 R C -1.318 174.883 176.300 -0.165 0.000 1.069 72 R CA -0.300 55.655 56.100 -0.242 0.000 0.984 72 R CB 0.504 30.668 30.300 -0.227 0.000 1.003 72 R HN 0.236 nan 8.270 nan 0.000 0.459 73 V N 5.198 124.966 119.914 -0.242 0.000 2.483 73 V HA 0.348 4.474 4.120 0.009 0.000 0.297 73 V C -0.276 175.736 176.094 -0.136 0.000 1.027 73 V CA -0.806 61.433 62.300 -0.101 0.000 0.855 73 V CB 1.686 33.487 31.823 -0.036 0.000 0.995 73 V HN 0.683 nan 8.190 nan 0.000 0.424 74 K N 3.867 124.214 120.400 -0.089 0.000 2.259 74 K HA 0.465 4.790 4.320 0.009 0.000 0.252 74 K C -0.559 175.976 176.600 -0.108 0.000 0.936 74 K CA -0.677 55.484 56.287 -0.209 0.000 0.810 74 K CB 1.592 33.819 32.500 -0.456 0.000 1.143 74 K HN 0.691 nan 8.250 nan 0.000 0.427 75 N N 3.914 122.535 118.700 -0.131 0.000 2.422 75 N HA 0.102 4.847 4.740 0.009 0.000 0.266 75 N C -0.449 175.029 175.510 -0.053 0.000 1.007 75 N CA -0.300 52.765 53.050 0.024 0.000 0.941 75 N CB 0.542 39.062 38.487 0.055 0.000 1.115 75 N HN 0.693 nan 8.380 nan 0.000 0.492 76 W N 2.083 123.461 121.300 0.130 0.000 3.139 76 W HA 0.189 4.854 4.660 0.008 0.000 0.260 76 W C 2.023 178.588 176.519 0.078 0.000 1.312 76 W CA -0.255 57.156 57.345 0.110 0.000 1.606 76 W CB 0.383 29.929 29.460 0.143 0.000 1.118 76 W HN 0.672 nan 8.180 nan 0.000 0.675 77 E N 0.411 120.741 120.200 0.217 0.000 2.060 77 E HA -0.092 4.264 4.350 0.009 0.000 0.189 77 E C 1.687 178.306 176.600 0.032 0.000 0.974 77 E CA 1.004 57.428 56.400 0.041 0.000 0.808 77 E CB -0.166 29.512 29.700 -0.038 0.000 0.768 77 E HN 0.243 nan 8.360 nan 0.000 0.453 78 L N -0.933 120.307 121.223 0.029 0.000 2.590 78 L HA 0.320 4.665 4.340 0.009 0.000 0.227 78 L C 1.445 178.291 176.870 -0.039 0.000 1.099 78 L CA 0.412 55.251 54.840 -0.001 0.000 0.872 78 L CB 0.690 42.753 42.059 0.007 0.000 1.088 78 L HN 0.441 nan 8.230 nan 0.000 0.479 79 G N 0.632 109.380 108.800 -0.087 0.000 2.162 79 G HA2 -0.310 3.656 3.960 0.009 0.000 0.260 79 G HA3 -0.310 3.656 3.960 0.009 0.000 0.260 79 G C 0.393 175.189 174.900 -0.173 0.000 0.976 79 G CA 0.466 45.466 45.100 -0.167 0.000 0.655 79 G HN 0.463 nan 8.290 nan 0.000 0.533 80 S N 0.067 115.689 115.700 -0.129 0.000 2.584 80 S HA 0.785 5.260 4.470 0.009 0.000 0.273 80 S C 0.059 174.570 174.600 -0.148 0.000 1.311 80 S CA -0.715 57.420 58.200 -0.108 0.000 1.034 80 S CB 2.028 65.191 63.200 -0.061 0.000 0.939 80 S HN 0.455 nan 8.310 nan 0.000 0.513 81 I N 2.396 122.883 120.570 -0.138 0.000 2.509 81 I HA 0.551 4.727 4.170 0.009 0.000 0.293 81 I C 0.469 176.486 176.117 -0.167 0.000 1.020 81 I CA -0.215 60.968 61.300 -0.195 0.000 1.088 81 I CB 1.625 39.501 38.000 -0.207 0.000 1.267 81 I HN 1.069 nan 8.210 nan 0.000 0.430 82 T N 2.214 116.631 114.554 -0.229 0.000 2.864 82 T HA 0.721 5.076 4.350 0.009 0.000 0.289 82 T C -1.307 173.182 174.700 -0.353 0.000 1.082 82 T CA -0.654 61.348 62.100 -0.163 0.000 1.009 82 T CB 1.966 70.797 68.868 -0.062 0.000 1.234 82 T HN 0.256 nan 8.240 nan 0.000 0.526 83 Y N 0.111 120.405 120.300 -0.010 0.000 2.391 83 Y HA 0.481 5.036 4.550 0.008 0.000 0.341 83 Y C -0.170 175.710 175.900 -0.034 0.000 0.965 83 Y CA -0.974 57.132 58.100 0.010 0.000 1.067 83 Y CB 1.820 40.296 38.460 0.026 0.000 1.199 83 Y HN 0.715 nan 8.280 nan 0.000 0.450 84 D N 1.938 122.421 120.400 0.138 0.000 2.347 84 D HA 0.098 4.743 4.640 0.009 0.000 0.235 84 D C 0.686 176.970 176.300 -0.028 0.000 1.149 84 D CA 0.066 54.099 54.000 0.055 0.000 0.850 84 D CB 1.353 42.215 40.800 0.104 0.000 1.061 84 D HN 0.790 nan 8.370 nan 0.000 0.487 85 T N 1.124 115.538 114.554 -0.233 0.000 3.014 85 T HA -0.045 4.310 4.350 0.009 0.000 0.250 85 T C 1.843 176.416 174.700 -0.210 0.000 1.060 85 T CA -0.222 61.577 62.100 -0.501 0.000 1.040 85 T CB 0.065 68.433 68.868 -0.834 0.000 0.971 85 T HN 0.257 nan 8.240 nan 0.000 0.497 86 L N 2.462 123.609 121.223 -0.127 0.000 2.191 86 L HA 0.051 4.396 4.340 0.009 0.000 0.212 86 L C 2.600 179.362 176.870 -0.180 0.000 1.103 86 L CA 1.227 56.028 54.840 -0.064 0.000 0.769 86 L CB -0.914 41.181 42.059 0.059 0.000 0.908 86 L HN 0.662 nan 8.230 nan 0.000 0.438 87 C N -1.599 117.417 119.300 -0.474 0.000 2.419 87 C HA 0.051 4.517 4.460 0.009 0.000 0.283 87 C C 2.782 177.556 174.990 -0.360 0.000 1.373 87 C CA 0.165 58.595 59.018 -0.980 0.000 1.781 87 C CB -2.227 24.889 27.740 -1.041 0.000 1.886 87 C HN 0.580 nan 8.230 nan 0.000 0.520 88 A N 0.038 122.790 122.820 -0.114 0.000 2.067 88 A HA -0.094 4.231 4.320 0.009 0.000 0.219 88 A C 2.248 179.829 177.584 -0.005 0.000 1.158 88 A CA 1.433 53.471 52.037 0.002 0.000 0.661 88 A CB -0.457 18.625 19.000 0.137 0.000 0.801 88 A HN 0.630 nan 8.150 nan 0.000 0.452 89 Q N 0.157 119.947 119.800 -0.016 0.000 2.378 89 Q HA 0.029 4.374 4.340 0.009 0.000 0.205 89 Q C 0.987 177.015 176.000 0.047 0.000 0.954 89 Q CA 0.541 56.359 55.803 0.026 0.000 0.901 89 Q CB -0.602 28.162 28.738 0.043 0.000 0.981 89 Q HN 0.514 nan 8.270 nan 0.000 0.483 90 S N 1.431 117.150 115.700 0.032 0.000 2.515 90 S HA -0.008 4.468 4.470 0.009 0.000 0.285 90 S C 0.529 175.165 174.600 0.060 0.000 1.265 90 S CA -0.015 58.235 58.200 0.083 0.000 1.079 90 S CB 0.256 63.517 63.200 0.102 0.000 0.877 90 S HN 0.084 nan 8.310 nan 0.000 0.493 91 Q N 3.430 123.271 119.800 0.069 0.000 2.206 91 Q HA 0.297 4.642 4.340 0.009 0.000 0.265 91 Q C -0.480 175.551 176.000 0.051 0.000 0.866 91 Q CA 0.052 55.887 55.803 0.054 0.000 1.073 91 Q CB 0.589 29.360 28.738 0.055 0.000 1.165 91 Q HN 0.804 nan 8.270 nan 0.000 0.465 92 Q N 0.710 120.544 119.800 0.057 0.000 2.313 92 Q HA 0.185 4.530 4.340 0.009 0.000 0.260 92 Q C -1.578 174.454 176.000 0.054 0.000 0.972 92 Q CA -0.404 55.429 55.803 0.050 0.000 0.886 92 Q CB 1.544 30.311 28.738 0.048 0.000 1.373 92 Q HN 0.029 nan 8.270 nan 0.000 0.416 93 D N 2.193 122.618 120.400 0.042 0.000 2.350 93 D HA 0.281 4.926 4.640 0.009 0.000 0.249 93 D C 0.419 176.744 176.300 0.042 0.000 1.119 93 D CA 0.334 54.358 54.000 0.042 0.000 0.886 93 D CB 1.319 42.137 40.800 0.030 0.000 1.195 93 D HN 0.653 nan 8.370 nan 0.000 0.437 94 G N 1.183 110.012 108.800 0.048 0.000 2.510 94 G HA2 0.314 4.279 3.960 0.009 0.000 0.280 94 G HA3 0.314 4.279 3.960 0.009 0.000 0.280 94 G C -1.407 173.511 174.900 0.029 0.000 1.386 94 G CA -0.580 44.543 45.100 0.039 0.000 1.047 94 G HN 0.364 nan 8.290 nan 0.000 0.527 95 P HA 0.188 nan 4.420 nan 0.000 0.257 95 P C 0.186 177.498 177.300 0.020 0.000 1.241 95 P CA -0.143 62.968 63.100 0.019 0.000 0.816 95 P CB 0.120 31.829 31.700 0.015 0.000 1.150 96 C N 1.158 120.473 119.300 0.026 0.000 2.604 96 C HA 0.534 4.999 4.460 0.009 0.000 0.396 96 C C 1.215 176.217 174.990 0.020 0.000 1.282 96 C CA 0.098 59.130 59.018 0.024 0.000 2.292 96 C CB 0.575 28.332 27.740 0.030 0.000 2.633 96 C HN 0.388 nan 8.230 nan 0.000 0.620 97 T N -0.782 113.781 114.554 0.015 0.000 2.888 97 T HA 0.460 4.815 4.350 0.009 0.000 0.288 97 T C -2.210 172.496 174.700 0.009 0.000 1.063 97 T CA -1.234 60.873 62.100 0.012 0.000 1.010 97 T CB 1.153 70.026 68.868 0.009 0.000 1.214 97 T HN 0.294 nan 8.240 nan 0.000 0.533 98 P HA 0.015 nan 4.420 nan 0.000 0.218 98 P C 1.605 178.906 177.300 0.003 0.000 1.148 98 P CA 0.844 63.947 63.100 0.004 0.000 0.822 98 P CB 0.127 31.828 31.700 0.002 0.000 0.784 99 R N -0.700 119.802 120.500 0.003 0.000 2.075 99 R HA -0.017 4.328 4.340 0.009 0.000 0.232 99 R C 0.907 177.208 176.300 0.001 0.000 1.126 99 R CA 0.956 57.057 56.100 0.001 0.000 0.963 99 R CB 0.008 30.309 30.300 0.002 0.000 0.858 99 R HN 0.221 nan 8.270 nan 0.000 0.435 100 R N -0.128 120.374 120.500 0.003 0.000 2.566 100 R HA 0.141 4.487 4.340 0.009 0.000 0.271 100 R C -1.482 174.822 176.300 0.006 0.000 1.071 100 R CA -0.664 55.438 56.100 0.003 0.000 0.915 100 R CB 0.364 30.665 30.300 0.002 0.000 1.228 100 R HN 0.034 nan 8.270 nan 0.000 0.449 101 C N 4.054 123.357 119.300 0.004 0.000 2.415 101 C HA 0.504 4.969 4.460 0.009 0.000 0.369 101 C C 0.312 175.309 174.990 0.012 0.000 1.279 101 C CA -0.527 58.496 59.018 0.008 0.000 1.886 101 C CB -0.615 27.125 27.740 0.001 0.000 2.468 101 C HN 0.685 nan 8.230 nan 0.000 0.553 102 L N 6.341 127.575 121.223 0.019 0.000 3.110 102 L HA 0.341 4.686 4.340 0.009 0.000 0.266 102 L C 1.973 178.862 176.870 0.033 0.000 1.257 102 L CA 0.682 55.535 54.840 0.022 0.000 1.038 102 L CB -0.216 41.854 42.059 0.018 0.000 1.395 102 L HN 1.051 nan 8.230 nan 0.000 0.566 103 G N -0.426 108.398 108.800 0.039 0.000 2.462 103 G HA2 -0.265 3.700 3.960 0.009 0.000 0.220 103 G HA3 -0.265 3.700 3.960 0.009 0.000 0.220 103 G C 1.463 176.415 174.900 0.087 0.000 1.121 103 G CA 1.150 46.284 45.100 0.058 0.000 0.758 103 G HN 0.521 nan 8.290 nan 0.000 0.559 104 S N -0.252 115.497 115.700 0.083 0.000 2.593 104 S HA 0.327 4.802 4.470 0.009 0.000 0.217 104 S C 0.849 175.515 174.600 0.110 0.000 0.966 104 S CA -0.511 57.758 58.200 0.115 0.000 0.914 104 S CB -0.161 63.092 63.200 0.088 0.000 0.776 104 S HN 0.148 nan 8.310 nan 0.000 0.523 105 L N 2.145 123.413 121.223 0.075 0.000 2.367 105 L HA 0.233 4.578 4.340 0.009 0.000 0.275 105 L C 1.471 178.382 176.870 0.068 0.000 1.129 105 L CA -0.495 54.379 54.840 0.057 0.000 0.839 105 L CB 0.957 43.031 42.059 0.025 0.000 1.133 105 L HN 0.046 nan 8.230 nan 0.000 0.453 106 V N 4.443 124.406 119.914 0.082 0.000 2.307 106 V HA -0.164 3.961 4.120 0.009 0.000 0.245 106 V C 0.938 176.999 176.094 -0.055 0.000 1.045 106 V CA 1.298 63.654 62.300 0.093 0.000 1.024 106 V CB -0.237 31.654 31.823 0.113 0.000 0.651 106 V HN 0.514 nan 8.190 nan 0.000 0.449 107 L N 1.868 123.043 121.223 -0.080 0.000 2.294 107 L HA 0.439 4.784 4.340 0.009 0.000 0.283 107 L C -2.570 174.269 176.870 -0.051 0.000 1.015 107 L CA -1.556 53.213 54.840 -0.117 0.000 0.831 107 L CB 1.377 43.344 42.059 -0.153 0.000 1.217 107 L HN 0.169 nan 8.230 nan 0.000 0.420 108 P HA 0.441 nan 4.420 nan 0.000 0.290 108 P C -0.498 176.801 177.300 -0.003 0.000 1.276 108 P CA -0.751 62.342 63.100 -0.013 0.000 0.808 108 P CB 1.239 32.935 31.700 -0.007 0.000 0.966 123 E N 0.456 120.659 120.200 0.006 0.000 2.208 123 E HA -0.061 4.294 4.350 0.009 0.000 0.193 123 E C 1.794 178.399 176.600 0.009 0.000 0.988 123 E CA 1.309 57.711 56.400 0.004 0.000 0.828 123 E CB -0.053 29.649 29.700 0.004 0.000 0.763 123 E HN 0.540 nan 8.360 nan 0.000 0.478 124 Q N 1.085 120.892 119.800 0.013 0.000 2.050 124 Q HA -0.093 4.252 4.340 0.009 0.000 0.202 124 Q C 2.021 178.038 176.000 0.027 0.000 0.980 124 Q CA 1.219 57.033 55.803 0.019 0.000 0.840 124 Q CB -0.252 28.495 28.738 0.016 0.000 0.898 124 Q HN 0.375 nan 8.270 nan 0.000 0.424 125 L N -0.415 120.825 121.223 0.029 0.000 2.012 125 L HA -0.190 4.155 4.340 0.009 0.000 0.210 125 L C 2.076 178.970 176.870 0.040 0.000 1.073 125 L CA 1.154 56.024 54.840 0.050 0.000 0.748 125 L CB -0.362 41.731 42.059 0.057 0.000 0.891 125 L HN 0.379 nan 8.230 nan 0.000 0.431 126 L N -0.098 121.130 121.223 0.008 0.000 2.012 126 L HA -0.233 4.112 4.340 0.009 0.000 0.210 126 L C 2.953 179.817 176.870 -0.010 0.000 1.073 126 L CA 2.309 57.132 54.840 -0.027 0.000 0.748 126 L CB -0.710 41.332 42.059 -0.028 0.000 0.891 126 L HN 0.450 nan 8.230 nan 0.000 0.431 127 S N -2.046 113.662 115.700 0.012 0.000 2.423 127 S HA -0.213 4.262 4.470 0.009 0.000 0.231 127 S C 1.861 176.493 174.600 0.054 0.000 1.014 127 S CA 0.958 59.173 58.200 0.026 0.000 0.965 127 S CB -0.501 62.713 63.200 0.024 0.000 0.785 127 S HN 0.585 nan 8.310 nan 0.000 0.495 128 Q N 0.970 120.809 119.800 0.065 0.000 2.079 128 Q HA 0.088 4.433 4.340 0.009 0.000 0.200 128 Q C 2.614 178.708 176.000 0.157 0.000 0.974 128 Q CA 1.317 57.182 55.803 0.104 0.000 0.840 128 Q CB -0.473 28.320 28.738 0.092 0.000 0.898 128 Q HN 0.766 nan 8.270 nan 0.000 0.430 129 A N 1.241 124.130 122.820 0.114 0.000 1.855 129 A HA -0.188 4.137 4.320 0.009 0.000 0.215 129 A C 1.985 179.629 177.584 0.101 0.000 1.191 129 A CA 1.203 53.293 52.037 0.090 0.000 0.613 129 A CB -0.460 18.367 19.000 -0.287 0.000 0.829 129 A HN 0.195 nan 8.150 nan 0.000 0.442 130 R N -0.399 120.120 120.500 0.032 0.000 2.119 130 R HA -0.202 4.143 4.340 0.009 0.000 0.246 130 R C 2.095 178.466 176.300 0.119 0.000 1.146 130 R CA 1.777 57.909 56.100 0.054 0.000 0.962 130 R CB -0.511 29.801 30.300 0.020 0.000 0.863 130 R HN 0.768 nan 8.270 nan 0.000 0.442 131 D N -0.042 120.440 120.400 0.137 0.000 2.097 131 D HA -0.185 4.460 4.640 0.009 0.000 0.197 131 D C 1.787 178.212 176.300 0.210 0.000 0.984 131 D CA 0.948 55.041 54.000 0.154 0.000 0.826 131 D CB -0.021 40.863 40.800 0.141 0.000 0.973 131 D HN 0.110 nan 8.370 nan 0.000 0.460 132 F N 1.802 121.843 119.950 0.151 0.000 2.126 132 F HA -0.193 4.338 4.527 0.007 0.000 0.299 132 F C 2.198 178.145 175.800 0.245 0.000 1.096 132 F CA 1.066 59.194 58.000 0.213 0.000 1.255 132 F CB -0.341 38.794 39.000 0.226 0.000 0.997 132 F HN -0.069 nan 8.300 nan 0.000 0.479 133 I N 0.885 121.475 120.570 0.032 0.000 2.226 133 I HA -0.301 3.874 4.170 0.009 0.000 0.245 133 I C 2.012 178.161 176.117 0.052 0.000 1.100 133 I CA 1.195 62.511 61.300 0.028 0.000 1.374 133 I CB -1.688 36.443 38.000 0.218 0.000 1.057 133 I HN 0.220 nan 8.210 nan 0.000 0.413 134 N N 1.091 119.853 118.700 0.104 0.000 2.104 134 N HA -0.218 4.527 4.740 0.009 0.000 0.190 134 N C 1.833 177.284 175.510 -0.098 0.000 1.024 134 N CA 1.228 54.306 53.050 0.047 0.000 0.853 134 N CB -0.434 38.132 38.487 0.130 0.000 1.008 134 N HN 0.505 nan 8.380 nan 0.000 0.424 135 Q N -0.777 118.979 119.800 -0.074 0.000 2.124 135 Q HA -0.177 4.168 4.340 0.009 0.000 0.202 135 Q C 1.759 177.520 176.000 -0.397 0.000 0.977 135 Q CA 1.231 56.993 55.803 -0.068 0.000 0.850 135 Q CB -0.216 28.626 28.738 0.173 0.000 0.901 135 Q HN 0.477 nan 8.270 nan 0.000 0.429 136 Y N -0.177 119.650 120.300 -0.789 0.000 2.163 136 Y HA -0.265 4.289 4.550 0.007 0.000 0.288 136 Y C 1.639 177.001 175.900 -0.897 0.000 1.136 136 Y CA 1.527 58.895 58.100 -1.221 0.000 1.147 136 Y CB -0.402 37.423 38.460 -1.059 0.000 0.987 136 Y HN 0.073 nan 8.280 nan 0.000 0.509 137 Y N -0.499 119.392 120.300 -0.682 0.000 2.293 137 Y HA -0.180 4.376 4.550 0.010 0.000 0.291 137 Y C 2.789 178.361 175.900 -0.547 0.000 1.137 137 Y CA 1.541 59.227 58.100 -0.691 0.000 1.202 137 Y CB -0.569 37.386 38.460 -0.842 0.000 0.990 137 Y HN 0.065 nan 8.280 nan 0.000 0.537 138 S N -0.433 115.065 115.700 -0.337 0.000 2.359 138 S HA -0.242 4.233 4.470 0.009 0.000 0.224 138 S C 2.279 176.718 174.600 -0.268 0.000 1.035 138 S CA 1.665 59.728 58.200 -0.227 0.000 1.018 138 S CB -0.644 62.473 63.200 -0.139 0.000 0.876 138 S HN 0.651 nan 8.310 nan 0.000 0.448 139 S N 1.962 117.414 115.700 -0.412 0.000 2.447 139 S HA -0.035 4.441 4.470 0.009 0.000 0.233 139 S C 1.605 175.980 174.600 -0.375 0.000 1.006 139 S CA 1.005 58.998 58.200 -0.345 0.000 0.957 139 S CB -0.750 62.176 63.200 -0.456 0.000 0.773 139 S HN 0.722 nan 8.310 nan 0.000 0.507 140 I N -3.298 116.943 120.570 -0.548 0.000 3.928 140 I HA 0.426 4.601 4.170 0.009 0.000 0.335 140 I C -0.143 175.819 176.117 -0.257 0.000 1.325 140 I CA -0.491 60.550 61.300 -0.431 0.000 1.107 140 I CB 0.022 37.651 38.000 -0.618 0.000 1.014 140 I HN -0.132 nan 8.210 nan 0.000 0.400 141 K N 1.668 121.940 120.400 -0.213 0.000 3.129 141 K HA -0.143 4.182 4.320 0.009 0.000 0.273 141 K C -0.089 176.465 176.600 -0.077 0.000 1.123 141 K CA 0.503 56.718 56.287 -0.120 0.000 0.800 141 K CB -1.771 30.677 32.500 -0.087 0.000 1.238 141 K HN 0.530 nan 8.250 nan 0.000 0.492 142 R N -0.191 120.269 120.500 -0.067 0.000 2.700 142 R HA 0.126 4.471 4.340 0.009 0.000 0.377 142 R C -0.012 176.321 176.300 0.055 0.000 1.130 142 R CA -0.286 55.833 56.100 0.031 0.000 1.055 142 R CB 0.778 31.154 30.300 0.125 0.000 1.387 142 R HN 0.072 nan 8.270 nan 0.000 0.580 143 S N -0.024 115.679 115.700 0.005 0.000 2.481 143 S HA 0.335 4.810 4.470 0.009 0.000 0.282 143 S C 1.251 175.930 174.600 0.131 0.000 1.243 143 S CA 1.199 59.431 58.200 0.052 0.000 1.078 143 S CB 0.282 63.483 63.200 0.000 0.000 0.916 143 S HN 0.762 nan 8.310 nan 0.000 0.495 144 G N 3.230 112.197 108.800 0.279 0.000 2.213 144 G HA2 -0.265 3.700 3.960 0.009 0.000 0.226 144 G HA3 -0.265 3.700 3.960 0.009 0.000 0.226 144 G C 0.278 175.182 174.900 0.007 0.000 0.992 144 G CA 0.147 45.292 45.100 0.074 0.000 0.632 144 G HN 1.343 nan 8.290 nan 0.000 0.511 145 S N 0.587 116.309 115.700 0.037 0.000 2.589 145 S HA 0.407 4.882 4.470 0.009 0.000 0.265 145 S C 1.586 176.153 174.600 -0.054 0.000 1.342 145 S CA 0.766 58.964 58.200 -0.003 0.000 1.005 145 S CB 1.426 64.641 63.200 0.024 0.000 0.909 145 S HN 0.906 nan 8.310 nan 0.000 0.555 146 Q N 1.177 120.948 119.800 -0.048 0.000 2.297 146 Q HA -0.041 4.304 4.340 0.009 0.000 0.204 146 Q C 1.901 177.856 176.000 -0.076 0.000 0.962 146 Q CA 1.588 57.351 55.803 -0.067 0.000 0.879 146 Q CB -0.983 27.730 28.738 -0.042 0.000 0.947 146 Q HN 0.872 nan 8.270 nan 0.000 0.462 147 A N 1.410 124.199 122.820 -0.051 0.000 1.933 147 A HA -0.224 4.101 4.320 0.009 0.000 0.218 147 A C 2.093 179.522 177.584 -0.259 0.000 1.175 147 A CA 1.507 53.522 52.037 -0.036 0.000 0.628 147 A CB -1.144 17.915 19.000 0.098 0.000 0.814 147 A HN 0.720 nan 8.150 nan 0.000 0.444 148 H N -0.589 118.088 119.070 -0.656 0.000 2.321 148 H HA -0.116 4.445 4.556 0.009 0.000 0.300 148 H C 1.844 176.863 175.328 -0.515 0.000 1.087 148 H CA 1.330 56.720 56.048 -1.098 0.000 1.319 148 H CB 0.119 29.416 29.762 -0.775 0.000 1.379 148 H HN 0.440 nan 8.280 nan 0.000 0.501 149 E N 0.636 120.623 120.200 -0.354 0.000 2.150 149 E HA -0.146 4.209 4.350 0.009 0.000 0.193 149 E C 2.067 178.563 176.600 -0.173 0.000 0.985 149 E CA 0.814 57.033 56.400 -0.302 0.000 0.814 149 E CB -0.082 29.483 29.700 -0.226 0.000 0.752 149 E HN 0.688 nan 8.360 nan 0.000 0.466 150 E N 0.471 120.596 120.200 -0.126 0.000 2.107 150 E HA -0.148 4.207 4.350 0.009 0.000 0.191 150 E C 2.147 178.730 176.600 -0.028 0.000 0.982 150 E CA 0.610 56.975 56.400 -0.059 0.000 0.809 150 E CB 0.030 29.714 29.700 -0.028 0.000 0.756 150 E HN -0.083 nan 8.360 nan 0.000 0.459 151 R N 1.163 121.646 120.500 -0.028 0.000 2.073 151 R HA -0.093 4.252 4.340 0.009 0.000 0.234 151 R C 2.070 178.389 176.300 0.032 0.000 1.134 151 R CA 1.200 57.336 56.100 0.060 0.000 0.952 151 R CB -0.660 29.752 30.300 0.187 0.000 0.850 151 R HN 0.144 nan 8.270 nan 0.000 0.433 152 L N 0.253 121.461 121.223 -0.026 0.000 2.013 152 L HA -0.288 4.057 4.340 0.009 0.000 0.212 152 L C 2.616 179.452 176.870 -0.058 0.000 1.073 152 L CA 1.958 56.766 54.840 -0.053 0.000 0.753 152 L CB -0.494 41.488 42.059 -0.129 0.000 0.890 152 L HN 0.375 nan 8.230 nan 0.000 0.432 153 Q N -0.666 119.100 119.800 -0.057 0.000 2.084 153 Q HA -0.269 4.076 4.340 0.009 0.000 0.202 153 Q C 2.147 178.136 176.000 -0.019 0.000 0.978 153 Q CA 1.679 57.457 55.803 -0.041 0.000 0.844 153 Q CB -0.104 28.610 28.738 -0.040 0.000 0.898 153 Q HN 0.489 nan 8.270 nan 0.000 0.426 154 E N 0.106 120.307 120.200 0.001 0.000 2.110 154 E HA -0.164 4.191 4.350 0.009 0.000 0.193 154 E C 1.887 178.505 176.600 0.030 0.000 0.988 154 E CA 0.919 57.338 56.400 0.031 0.000 0.804 154 E CB 0.231 29.966 29.700 0.059 0.000 0.745 154 E HN 0.117 nan 8.360 nan 0.000 0.458 155 V N 2.236 122.144 119.914 -0.010 0.000 2.323 155 V HA -0.242 3.884 4.120 0.009 0.000 0.244 155 V C 2.295 178.322 176.094 -0.112 0.000 1.041 155 V CA 2.216 64.456 62.300 -0.100 0.000 1.025 155 V CB -0.573 31.090 31.823 -0.267 0.000 0.656 155 V HN 0.446 nan 8.190 nan 0.000 0.451 156 E N 1.201 121.347 120.200 -0.090 0.000 2.204 156 E HA -0.149 4.206 4.350 0.009 0.000 0.194 156 E C 2.092 178.678 176.600 -0.024 0.000 0.989 156 E CA 1.364 57.726 56.400 -0.064 0.000 0.824 156 E CB -0.342 29.324 29.700 -0.057 0.000 0.756 156 E HN 0.535 nan 8.360 nan 0.000 0.477 157 A N 1.715 124.530 122.820 -0.008 0.000 1.968 157 A HA -0.148 4.177 4.320 0.009 0.000 0.217 157 A C 2.046 179.648 177.584 0.029 0.000 1.169 157 A CA 1.096 53.139 52.037 0.010 0.000 0.638 157 A CB -0.285 18.723 19.000 0.015 0.000 0.812 157 A HN 0.215 nan 8.150 nan 0.000 0.446 158 E N -0.280 119.947 120.200 0.046 0.000 2.047 158 E HA -0.124 4.231 4.350 0.009 0.000 0.191 158 E C 2.006 178.644 176.600 0.064 0.000 0.987 158 E CA 1.414 57.861 56.400 0.078 0.000 0.799 158 E CB -0.135 29.648 29.700 0.138 0.000 0.752 158 E HN 0.385 nan 8.360 nan 0.000 0.449 159 V N 1.283 121.225 119.914 0.047 0.000 2.343 159 V HA -0.264 3.861 4.120 0.009 0.000 0.247 159 V C 2.372 178.480 176.094 0.023 0.000 1.051 159 V CA 1.674 63.996 62.300 0.038 0.000 1.036 159 V CB -0.776 31.055 31.823 0.012 0.000 0.654 159 V HN 0.316 nan 8.190 nan 0.000 0.451 160 A N 0.681 123.509 122.820 0.013 0.000 1.927 160 A HA -0.259 4.067 4.320 0.009 0.000 0.220 160 A C 2.418 180.013 177.584 0.018 0.000 1.185 160 A CA 2.782 54.826 52.037 0.011 0.000 0.639 160 A CB -0.558 18.446 19.000 0.007 0.000 0.820 160 A HN 0.731 nan 8.150 nan 0.000 0.451 161 S N -2.912 112.804 115.700 0.026 0.000 2.512 161 S HA 0.060 4.536 4.470 0.009 0.000 0.216 161 S C 1.300 175.920 174.600 0.033 0.000 1.006 161 S CA 1.020 59.237 58.200 0.028 0.000 0.915 161 S CB -0.122 63.097 63.200 0.031 0.000 0.824 161 S HN 0.826 nan 8.310 nan 0.000 0.497 162 T N -3.702 110.874 114.554 0.037 0.000 3.016 162 T HA 0.517 4.872 4.350 0.009 0.000 0.271 162 T C 1.617 176.332 174.700 0.025 0.000 0.968 162 T CA 0.832 62.954 62.100 0.037 0.000 0.891 162 T CB 0.103 69.004 68.868 0.053 0.000 1.149 162 T HN 1.178 nan 8.240 nan 0.000 0.524 163 G N 0.492 109.307 108.800 0.024 0.000 2.212 163 G HA2 -0.230 3.735 3.960 0.009 0.000 0.266 163 G HA3 -0.230 3.735 3.960 0.009 0.000 0.266 163 G C 0.212 175.123 174.900 0.019 0.000 0.978 163 G CA 0.683 45.794 45.100 0.018 0.000 0.632 163 G HN 1.016 nan 8.290 nan 0.000 0.537 164 T N -1.278 113.285 114.554 0.015 0.000 2.778 164 T HA 0.710 5.065 4.350 0.009 0.000 0.293 164 T C -1.009 173.714 174.700 0.038 0.000 1.144 164 T CA 0.295 62.390 62.100 -0.008 0.000 1.010 164 T CB 1.613 70.399 68.868 -0.136 0.000 1.325 164 T HN 1.390 nan 8.240 nan 0.000 0.515 165 Y N -0.594 119.558 120.300 -0.247 0.000 2.715 165 Y HA 0.808 5.363 4.550 0.008 0.000 0.331 165 Y C -1.247 174.389 175.900 -0.439 0.000 1.197 165 Y CA -1.160 56.798 58.100 -0.237 0.000 1.079 165 Y CB 1.007 39.434 38.460 -0.055 0.000 1.298 165 Y HN 0.636 nan 8.280 nan 0.000 0.477 166 H N 1.230 120.245 119.070 -0.091 0.000 2.717 166 H HA 0.498 5.059 4.556 0.009 0.000 0.366 166 H C -1.080 174.234 175.328 -0.024 0.000 1.132 166 H CA -0.838 55.124 56.048 -0.143 0.000 1.180 166 H CB 2.473 32.226 29.762 -0.016 0.000 1.678 166 H HN 0.655 nan 8.280 nan 0.000 0.537 167 L N 2.503 123.776 121.223 0.084 0.000 2.371 167 L HA 0.308 4.653 4.340 0.009 0.000 0.272 167 L C 1.175 178.110 176.870 0.109 0.000 1.124 167 L CA -0.440 54.479 54.840 0.132 0.000 0.816 167 L CB 0.598 42.714 42.059 0.095 0.000 1.129 167 L HN 0.339 nan 8.230 nan 0.000 0.448 168 R N 1.614 122.164 120.500 0.084 0.000 2.738 168 R HA -0.032 4.313 4.340 0.009 0.000 0.268 168 R C 1.259 177.551 176.300 -0.013 0.000 1.062 168 R CA -0.207 55.908 56.100 0.025 0.000 1.158 168 R CB 0.665 30.960 30.300 -0.008 0.000 1.046 168 R HN 0.701 nan 8.270 nan 0.000 0.493 169 E N 1.276 121.467 120.200 -0.015 0.000 2.049 169 E HA -0.253 4.102 4.350 0.009 0.000 0.198 169 E C 1.473 178.057 176.600 -0.027 0.000 1.007 169 E CA 2.282 58.666 56.400 -0.026 0.000 0.809 169 E CB 0.036 29.725 29.700 -0.019 0.000 0.749 169 E HN 0.674 nan 8.360 nan 0.000 0.450 170 S N -0.059 115.624 115.700 -0.029 0.000 2.423 170 S HA -0.131 4.344 4.470 0.009 0.000 0.231 170 S C 1.727 176.307 174.600 -0.034 0.000 1.014 170 S CA 1.117 59.322 58.200 0.009 0.000 0.965 170 S CB -0.217 63.023 63.200 0.066 0.000 0.785 170 S HN 0.343 nan 8.310 nan 0.000 0.495 171 E N 0.779 120.838 120.200 -0.235 0.000 2.106 171 E HA -0.044 4.311 4.350 0.009 0.000 0.192 171 E C 1.981 178.714 176.600 0.223 0.000 0.984 171 E CA 1.049 57.350 56.400 -0.165 0.000 0.806 171 E CB -0.300 29.316 29.700 -0.140 0.000 0.750 171 E HN 0.430 nan 8.360 nan 0.000 0.458 172 L N 0.758 122.017 121.223 0.059 0.000 2.046 172 L HA -0.149 4.196 4.340 0.009 0.000 0.208 172 L C 2.181 179.043 176.870 -0.013 0.000 1.077 172 L CA 1.347 56.163 54.840 -0.040 0.000 0.747 172 L CB -0.274 41.698 42.059 -0.144 0.000 0.896 172 L HN -0.058 nan 8.230 nan 0.000 0.432 173 V N -0.506 119.430 119.914 0.038 0.000 2.295 173 V HA -0.311 3.814 4.120 0.009 0.000 0.246 173 V C 2.332 178.525 176.094 0.165 0.000 1.049 173 V CA 2.121 64.456 62.300 0.058 0.000 1.024 173 V CB -0.960 30.898 31.823 0.058 0.000 0.648 173 V HN 0.558 nan 8.190 nan 0.000 0.447 174 F N 2.127 122.164 119.950 0.145 0.000 2.095 174 F HA -0.072 4.459 4.527 0.007 0.000 0.298 174 F C 2.156 178.103 175.800 0.245 0.000 1.104 174 F CA 1.824 59.967 58.000 0.237 0.000 1.232 174 F CB -0.900 38.314 39.000 0.356 0.000 0.987 174 F HN 0.123 nan 8.300 nan 0.000 0.475 175 G N -0.368 108.516 108.800 0.140 0.000 2.402 175 G HA2 -0.156 3.809 3.960 0.009 0.000 0.216 175 G HA3 -0.156 3.809 3.960 0.009 0.000 0.216 175 G C 1.816 176.582 174.900 -0.222 0.000 1.162 175 G CA 0.746 45.809 45.100 -0.061 0.000 0.777 175 G HN 0.640 nan 8.290 nan 0.000 0.539 176 A N 0.945 123.670 122.820 -0.159 0.000 1.902 176 A HA -0.011 4.314 4.320 0.009 0.000 0.217 176 A C 2.302 179.873 177.584 -0.021 0.000 1.181 176 A CA 1.968 53.919 52.037 -0.144 0.000 0.623 176 A CB -0.356 18.592 19.000 -0.087 0.000 0.818 176 A HN 0.371 nan 8.150 nan 0.000 0.443 177 K N -1.139 119.294 120.400 0.056 0.000 2.057 177 K HA -0.179 4.146 4.320 0.009 0.000 0.207 177 K C 2.363 179.009 176.600 0.076 0.000 1.049 177 K CA 1.556 57.988 56.287 0.242 0.000 0.931 177 K CB -0.127 32.582 32.500 0.348 0.000 0.714 177 K HN 0.429 nan 8.250 nan 0.000 0.440 178 Q N 0.688 120.344 119.800 -0.240 0.000 2.124 178 Q HA -0.077 4.268 4.340 0.009 0.000 0.202 178 Q C 1.869 177.692 176.000 -0.294 0.000 0.977 178 Q CA 1.750 57.301 55.803 -0.420 0.000 0.850 178 Q CB -0.234 28.109 28.738 -0.657 0.000 0.901 178 Q HN 0.336 nan 8.270 nan 0.000 0.429 179 A N -0.638 122.005 122.820 -0.294 0.000 1.902 179 A HA -0.192 4.133 4.320 0.009 0.000 0.217 179 A C 1.828 179.361 177.584 -0.086 0.000 1.181 179 A CA 1.532 53.325 52.037 -0.407 0.000 0.623 179 A CB -1.171 17.240 19.000 -0.983 0.000 0.818 179 A HN 0.703 nan 8.150 nan 0.000 0.443 180 W N 0.851 122.113 121.300 -0.063 0.000 2.379 180 W HA -0.092 4.572 4.660 0.006 0.000 0.307 180 W C 2.325 178.824 176.519 -0.034 0.000 1.200 180 W CA 1.416 58.822 57.345 0.102 0.000 1.297 180 W CB -0.717 28.808 29.460 0.107 0.000 1.140 180 W HN 0.353 nan 8.180 nan 0.000 0.507 181 R N 0.365 120.781 120.500 -0.140 0.000 2.117 181 R HA -0.215 4.131 4.340 0.009 0.000 0.243 181 R C 1.590 177.730 176.300 -0.266 0.000 1.143 181 R CA 1.950 57.755 56.100 -0.493 0.000 0.968 181 R CB -0.614 29.058 30.300 -1.046 0.000 0.863 181 R HN 0.113 nan 8.270 nan 0.000 0.444 182 N N 0.213 118.807 118.700 -0.177 0.000 2.467 182 N HA 0.007 4.752 4.740 0.009 0.000 0.184 182 N C -0.324 175.153 175.510 -0.056 0.000 1.106 182 N CA 0.702 53.676 53.050 -0.126 0.000 0.892 182 N CB 0.300 38.712 38.487 -0.125 0.000 0.969 182 N HN 0.182 nan 8.380 nan 0.000 0.454 183 A N 1.969 124.812 122.820 0.037 0.000 2.475 183 A HA 0.249 4.574 4.320 0.009 0.000 0.293 183 A C -1.267 176.330 177.584 0.021 0.000 1.252 183 A CA -0.979 51.102 52.037 0.073 0.000 0.920 183 A CB 0.321 19.438 19.000 0.194 0.000 1.125 183 A HN 0.006 nan 8.150 nan 0.000 0.528 184 P HA -0.113 nan 4.420 nan 0.000 0.220 184 P C 1.095 178.366 177.300 -0.049 0.000 1.148 184 P CA 1.116 64.180 63.100 -0.061 0.000 0.803 184 P CB 0.160 31.787 31.700 -0.121 0.000 0.782 185 R N -2.063 118.377 120.500 -0.100 0.000 2.310 185 R HA 0.136 4.481 4.340 0.009 0.000 0.202 185 R C 0.205 176.527 176.300 0.037 0.000 0.933 185 R CA -0.097 55.946 56.100 -0.095 0.000 1.054 185 R CB -0.379 29.658 30.300 -0.439 0.000 0.985 185 R HN 0.179 nan 8.270 nan 0.000 0.489 186 C N 0.234 119.552 119.300 0.030 0.000 2.255 186 C HA 0.253 4.718 4.460 0.009 0.000 0.326 186 C C 1.817 176.790 174.990 -0.028 0.000 1.258 186 C CA -0.735 58.325 59.018 0.070 0.000 1.676 186 C CB 0.703 28.559 27.740 0.193 0.000 2.314 186 C HN 0.261 nan 8.230 nan 0.000 0.509 187 V N 5.823 125.671 119.914 -0.109 0.000 3.306 187 V HA 0.175 4.300 4.120 0.009 0.000 0.264 187 V C 1.873 177.996 176.094 0.049 0.000 1.149 187 V CA 2.197 64.334 62.300 -0.271 0.000 1.143 187 V CB -0.121 31.553 31.823 -0.248 0.000 0.767 187 V HN 1.081 nan 8.190 nan 0.000 0.476 188 G N -0.722 108.149 108.800 0.117 0.000 3.314 188 G HA2 0.008 3.973 3.960 0.009 0.000 0.238 188 G HA3 0.008 3.973 3.960 0.009 0.000 0.238 188 G C 1.273 176.232 174.900 0.099 0.000 1.184 188 G CA -0.318 44.874 45.100 0.153 0.000 0.806 188 G HN 0.433 nan 8.290 nan 0.000 0.536 189 R N -0.283 120.183 120.500 -0.056 0.000 2.316 189 R HA 0.155 4.500 4.340 0.009 0.000 0.202 189 R C 2.001 177.903 176.300 -0.662 0.000 1.029 189 R CA 0.047 55.827 56.100 -0.533 0.000 1.018 189 R CB -0.142 29.789 30.300 -0.614 0.000 0.888 189 R HN 0.444 nan 8.270 nan 0.000 0.471 190 I N 0.914 121.277 120.570 -0.345 0.000 2.567 190 I HA -0.253 3.922 4.170 0.009 0.000 0.257 190 I C 1.269 177.320 176.117 -0.109 0.000 1.184 190 I CA 1.279 62.541 61.300 -0.063 0.000 1.451 190 I CB 0.188 38.237 38.000 0.081 0.000 1.089 190 I HN 0.189 nan 8.210 nan 0.000 0.441 191 Q N 0.350 120.022 119.800 -0.213 0.000 2.360 191 Q HA -0.082 4.263 4.340 0.009 0.000 0.202 191 Q C 1.564 177.194 176.000 -0.616 0.000 0.915 191 Q CA 0.283 55.959 55.803 -0.212 0.000 0.943 191 Q CB -0.150 28.627 28.738 0.066 0.000 1.064 191 Q HN 0.784 nan 8.270 nan 0.000 0.511 192 W N 0.035 120.705 121.300 -1.050 0.000 2.325 192 W HA -0.115 4.551 4.660 0.011 0.000 0.299 192 W C 1.182 177.412 176.519 -0.481 0.000 1.215 192 W CA 1.239 57.772 57.345 -1.354 0.000 1.244 192 W CB -1.190 27.667 29.460 -1.004 0.000 1.140 192 W HN 0.086 nan 8.180 nan 0.000 0.523 193 G N 1.201 109.252 108.800 -1.249 0.000 2.598 193 G HA2 -0.176 3.789 3.960 0.009 0.000 0.215 193 G HA3 -0.176 3.789 3.960 0.009 0.000 0.215 193 G C 0.789 175.450 174.900 -0.398 0.000 1.131 193 G CA 0.045 44.498 45.100 -1.078 0.000 0.785 193 G HN 0.240 nan 8.290 nan 0.000 0.539 194 K N 0.225 120.499 120.400 -0.210 0.000 2.419 194 K HA 0.506 4.831 4.320 0.009 0.000 0.244 194 K C -1.737 174.972 176.600 0.181 0.000 1.045 194 K CA -0.694 55.589 56.287 -0.005 0.000 1.004 194 K CB 0.432 32.951 32.500 0.032 0.000 1.376 194 K HN 0.067 nan 8.250 nan 0.000 0.460 195 L N 3.239 124.552 121.223 0.151 0.000 2.482 195 L HA 0.295 4.640 4.340 0.009 0.000 0.269 195 L C -1.287 175.585 176.870 0.003 0.000 0.967 195 L CA -0.375 54.574 54.840 0.182 0.000 0.851 195 L CB 1.920 44.175 42.059 0.326 0.000 1.242 195 L HN 0.435 nan 8.230 nan 0.000 0.404 196 Q N 2.936 122.683 119.800 -0.088 0.000 2.296 196 Q HA 0.445 4.790 4.340 0.009 0.000 0.263 196 Q C -1.274 174.418 176.000 -0.514 0.000 1.026 196 Q CA 0.150 55.727 55.803 -0.378 0.000 0.912 196 Q CB 1.006 29.393 28.738 -0.586 0.000 1.198 196 Q HN 0.521 nan 8.270 nan 0.000 0.407 197 V N 6.600 126.233 119.914 -0.468 0.000 2.318 197 V HA 0.313 4.438 4.120 0.009 0.000 0.271 197 V C -0.589 175.218 176.094 -0.479 0.000 1.030 197 V CA -0.503 61.583 62.300 -0.357 0.000 0.844 197 V CB -0.090 31.621 31.823 -0.186 0.000 1.015 197 V HN 0.608 nan 8.190 nan 0.000 0.460 198 F N 2.761 122.590 119.950 -0.203 0.000 2.424 198 F HA 0.333 4.863 4.527 0.004 0.000 0.356 198 F C 0.713 176.349 175.800 -0.272 0.000 1.110 198 F CA -0.673 57.195 58.000 -0.220 0.000 1.161 198 F CB 0.678 39.553 39.000 -0.208 0.000 1.115 198 F HN 0.392 nan 8.300 nan 0.000 0.507 199 D N 3.053 123.409 120.400 -0.073 0.000 2.325 199 D HA 0.406 5.051 4.640 0.009 0.000 0.251 199 D C -0.120 175.999 176.300 -0.301 0.000 1.196 199 D CA 0.127 54.016 54.000 -0.185 0.000 0.866 199 D CB 1.311 42.041 40.800 -0.118 0.000 1.101 199 D HN 0.651 nan 8.370 nan 0.000 0.476 200 A N 4.639 127.132 122.820 -0.545 0.000 2.643 200 A HA 0.166 4.491 4.320 0.009 0.000 0.295 200 A C 1.326 178.601 177.584 -0.515 0.000 1.065 200 A CA -0.420 51.088 52.037 -0.883 0.000 0.986 200 A CB 0.111 18.021 19.000 -1.817 0.000 1.212 200 A HN 0.554 nan 8.150 nan 0.000 0.516 201 R N 0.587 120.917 120.500 -0.284 0.000 2.339 201 R HA -0.059 4.286 4.340 0.009 0.000 0.199 201 R C 0.780 177.024 176.300 -0.094 0.000 1.018 201 R CA 1.120 57.130 56.100 -0.149 0.000 1.036 201 R CB 0.094 30.361 30.300 -0.055 0.000 0.899 201 R HN 0.680 nan 8.270 nan 0.000 0.473 202 D N -0.531 119.826 120.400 -0.071 0.000 2.354 202 D HA -0.076 4.569 4.640 0.009 0.000 0.209 202 D C 0.549 176.897 176.300 0.080 0.000 1.015 202 D CA -0.204 53.808 54.000 0.019 0.000 0.867 202 D CB -0.572 40.264 40.800 0.060 0.000 0.933 202 D HN -0.016 nan 8.370 nan 0.000 0.520 203 C N 1.931 121.268 119.300 0.062 0.000 2.538 203 C HA 0.280 4.745 4.460 0.009 0.000 0.408 203 C C 1.577 176.706 174.990 0.232 0.000 1.421 203 C CA 0.821 59.956 59.018 0.195 0.000 1.642 203 C CB -0.758 27.113 27.740 0.219 0.000 2.553 203 C HN 0.478 nan 8.230 nan 0.000 0.604 204 S N 2.541 118.424 115.700 0.304 0.000 2.960 204 S HA 0.343 4.818 4.470 0.009 0.000 0.256 204 S C -0.151 174.607 174.600 0.263 0.000 1.017 204 S CA 0.265 58.667 58.200 0.337 0.000 1.144 204 S CB -0.243 63.084 63.200 0.211 0.000 1.109 204 S HN 1.414 nan 8.310 nan 0.000 0.638 205 S N -0.362 115.497 115.700 0.265 0.000 2.596 205 S HA 0.798 5.273 4.470 0.009 0.000 0.270 205 S C 0.806 175.495 174.600 0.148 0.000 1.155 205 S CA -0.262 58.034 58.200 0.160 0.000 0.827 205 S CB 0.950 64.223 63.200 0.120 0.000 1.130 205 S HN 0.643 nan 8.310 nan 0.000 0.467 206 A N 0.756 123.635 122.820 0.099 0.000 1.969 206 A HA -0.034 4.291 4.320 0.009 0.000 0.218 206 A C 2.091 179.644 177.584 -0.052 0.000 1.169 206 A CA 2.063 54.145 52.037 0.075 0.000 0.635 206 A CB -1.112 17.993 19.000 0.176 0.000 0.810 206 A HN 0.892 nan 8.150 nan 0.000 0.445 207 Q N 0.173 120.013 119.800 0.066 0.000 2.050 207 Q HA -0.182 4.163 4.340 0.009 0.000 0.202 207 Q C 1.930 177.910 176.000 -0.034 0.000 0.980 207 Q CA 2.236 58.033 55.803 -0.011 0.000 0.840 207 Q CB -0.353 28.476 28.738 0.152 0.000 0.898 207 Q HN 0.738 nan 8.270 nan 0.000 0.424 208 E N -0.755 119.476 120.200 0.051 0.000 2.110 208 E HA -0.194 4.161 4.350 0.009 0.000 0.193 208 E C 1.878 178.592 176.600 0.190 0.000 0.988 208 E CA 1.296 57.753 56.400 0.095 0.000 0.804 208 E CB -0.086 29.717 29.700 0.171 0.000 0.745 208 E HN 0.466 nan 8.360 nan 0.000 0.458 209 M N -0.255 119.422 119.600 0.128 0.000 2.149 209 M HA -0.150 4.335 4.480 0.009 0.000 0.261 209 M C 2.090 178.430 176.300 0.067 0.000 1.064 209 M CA 1.162 56.501 55.300 0.065 0.000 1.102 209 M CB -0.326 32.104 32.600 -0.284 0.000 1.369 209 M HN 0.176 nan 8.290 nan 0.000 0.408 210 F N 1.426 121.168 119.950 -0.348 0.000 2.075 210 F HA -0.194 4.339 4.527 0.011 0.000 0.297 210 F C 2.379 178.057 175.800 -0.203 0.000 1.113 210 F CA 1.958 59.688 58.000 -0.449 0.000 1.218 210 F CB -0.899 37.503 39.000 -0.996 0.000 0.984 210 F HN 0.045 nan 8.300 nan 0.000 0.472 211 T N -0.220 114.178 114.554 -0.260 0.000 2.665 211 T HA -0.282 4.073 4.350 0.009 0.000 0.268 211 T C 1.762 176.290 174.700 -0.285 0.000 1.035 211 T CA 2.080 63.981 62.100 -0.332 0.000 1.151 211 T CB -0.861 67.848 68.868 -0.265 0.000 0.862 211 T HN 0.281 nan 8.240 nan 0.000 0.438 212 Y N 0.972 121.218 120.300 -0.091 0.000 2.165 212 Y HA -0.059 4.495 4.550 0.007 0.000 0.286 212 Y C 2.263 178.112 175.900 -0.084 0.000 1.155 212 Y CA 0.585 58.648 58.100 -0.062 0.000 1.164 212 Y CB -0.618 37.908 38.460 0.110 0.000 0.978 212 Y HN 0.212 nan 8.280 nan 0.000 0.513 213 I N -1.775 118.868 120.570 0.120 0.000 2.252 213 I HA -0.341 3.834 4.170 0.009 0.000 0.245 213 I C 2.368 178.421 176.117 -0.106 0.000 1.102 213 I CA 0.941 62.253 61.300 0.020 0.000 1.385 213 I CB -0.520 37.492 38.000 0.021 0.000 1.064 213 I HN 0.254 nan 8.210 nan 0.000 0.414 214 C N 0.751 119.872 119.300 -0.298 0.000 2.432 214 C HA -0.141 4.324 4.460 0.009 0.000 0.277 214 C C 2.661 177.543 174.990 -0.179 0.000 1.249 214 C CA 0.866 59.695 59.018 -0.316 0.000 1.725 214 C CB -1.397 26.021 27.740 -0.537 0.000 2.028 214 C HN 0.546 nan 8.230 nan 0.000 0.477 215 N N 0.127 118.707 118.700 -0.200 0.000 2.061 215 N HA -0.181 4.564 4.740 0.009 0.000 0.193 215 N C 1.406 176.809 175.510 -0.179 0.000 1.030 215 N CA 1.816 54.743 53.050 -0.205 0.000 0.856 215 N CB -0.920 37.390 38.487 -0.294 0.000 1.023 215 N HN 0.763 nan 8.380 nan 0.000 0.424 216 H N 0.404 119.321 119.070 -0.255 0.000 2.290 216 H HA 0.021 4.583 4.556 0.010 0.000 0.298 216 H C 2.158 177.497 175.328 0.018 0.000 1.087 216 H CA 1.763 57.723 56.048 -0.147 0.000 1.291 216 H CB -0.157 29.567 29.762 -0.063 0.000 1.369 216 H HN 0.110 nan 8.280 nan 0.000 0.492 217 I N 0.665 121.378 120.570 0.238 0.000 2.163 217 I HA -0.301 3.874 4.170 0.009 0.000 0.243 217 I C 2.479 178.661 176.117 0.108 0.000 1.085 217 I CA 1.539 62.939 61.300 0.166 0.000 1.347 217 I CB -0.278 37.750 38.000 0.047 0.000 1.044 217 I HN 0.332 nan 8.210 nan 0.000 0.408 218 K N -0.091 120.340 120.400 0.052 0.000 2.009 218 K HA -0.256 4.069 4.320 0.009 0.000 0.210 218 K C 2.260 178.903 176.600 0.071 0.000 1.049 218 K CA 2.025 58.334 56.287 0.036 0.000 0.929 218 K CB -0.491 32.008 32.500 -0.002 0.000 0.714 218 K HN 0.273 nan 8.250 nan 0.000 0.440 219 Y N 1.244 121.534 120.300 -0.017 0.000 2.145 219 Y HA -0.251 4.301 4.550 0.003 0.000 0.286 219 Y C 2.211 178.151 175.900 0.067 0.000 1.145 219 Y CA 1.606 59.729 58.100 0.038 0.000 1.148 219 Y CB -0.256 38.259 38.460 0.092 0.000 0.981 219 Y HN 0.070 nan 8.280 nan 0.000 0.507 220 A N -0.938 122.017 122.820 0.226 0.000 1.930 220 A HA -0.140 4.185 4.320 0.009 0.000 0.217 220 A C 2.177 179.821 177.584 0.101 0.000 1.175 220 A CA 2.148 54.293 52.037 0.181 0.000 0.627 220 A CB -1.156 17.980 19.000 0.228 0.000 0.815 220 A HN 0.512 nan 8.150 nan 0.000 0.443 221 T N -0.560 114.045 114.554 0.085 0.000 2.809 221 T HA -0.037 4.318 4.350 0.009 0.000 0.260 221 T C 1.008 175.719 174.700 0.017 0.000 1.039 221 T CA 1.018 63.163 62.100 0.074 0.000 1.141 221 T CB -0.333 68.578 68.868 0.071 0.000 0.869 221 T HN 0.616 nan 8.240 nan 0.000 0.437 222 N N 1.252 119.933 118.700 -0.031 0.000 2.714 222 N HA -0.243 4.502 4.740 0.009 0.000 0.252 222 N C -0.285 175.200 175.510 -0.042 0.000 1.014 222 N CA 0.447 53.452 53.050 -0.075 0.000 0.735 222 N CB -1.337 37.063 38.487 -0.146 0.000 0.924 222 N HN 0.456 nan 8.380 nan 0.000 0.540 223 R N -2.088 118.399 120.500 -0.021 0.000 3.627 223 R HA -0.227 4.118 4.340 0.009 0.000 0.281 223 R C 1.281 177.570 176.300 -0.020 0.000 1.140 223 R CA 1.222 57.311 56.100 -0.018 0.000 0.761 223 R CB -1.983 28.302 30.300 -0.024 0.000 1.181 223 R HN 1.021 nan 8.270 nan 0.000 0.472 224 G N -0.339 108.458 108.800 -0.005 0.000 2.238 224 G HA2 -0.313 3.652 3.960 0.009 0.000 0.217 224 G HA3 -0.313 3.652 3.960 0.009 0.000 0.217 224 G C -0.020 174.875 174.900 -0.007 0.000 0.996 224 G CA 0.036 45.135 45.100 -0.001 0.000 0.632 224 G HN 0.369 nan 8.290 nan 0.000 0.503 225 N N 1.563 120.245 118.700 -0.029 0.000 3.124 225 N HA 0.418 5.163 4.740 0.009 0.000 0.284 225 N C 0.374 175.867 175.510 -0.028 0.000 1.209 225 N CA -0.362 52.655 53.050 -0.054 0.000 1.149 225 N CB -0.346 38.101 38.487 -0.066 0.000 1.434 225 N HN 0.205 nan 8.380 nan 0.000 0.529 226 L N 2.057 123.295 121.223 0.026 0.000 2.485 226 L HA 0.192 4.537 4.340 0.009 0.000 0.275 226 L C 0.802 177.832 176.870 0.267 0.000 1.207 226 L CA 0.728 55.670 54.840 0.170 0.000 0.855 226 L CB 0.212 42.468 42.059 0.327 0.000 1.114 226 L HN 0.333 nan 8.230 nan 0.000 0.485 227 R N 1.402 122.050 120.500 0.247 0.000 2.513 227 R HA 0.418 4.763 4.340 0.009 0.000 0.301 227 R C -0.511 175.952 176.300 0.271 0.000 0.968 227 R CA -0.668 55.596 56.100 0.273 0.000 0.872 227 R CB 1.618 31.955 30.300 0.063 0.000 1.177 227 R HN 0.568 nan 8.270 nan 0.000 0.444 228 S N 1.545 117.389 115.700 0.239 0.000 2.552 228 S HA 0.361 4.836 4.470 0.009 0.000 0.289 228 S C -0.174 174.473 174.600 0.079 0.000 1.304 228 S CA 0.015 58.248 58.200 0.054 0.000 1.063 228 S CB 0.936 64.129 63.200 -0.012 0.000 0.848 228 S HN 0.700 nan 8.310 nan 0.000 0.499 229 A N 2.754 125.582 122.820 0.014 0.000 2.612 229 A HA 0.802 5.127 4.320 0.009 0.000 0.293 229 A C -1.288 176.357 177.584 0.102 0.000 1.075 229 A CA -0.646 51.367 52.037 -0.039 0.000 0.680 229 A CB 1.175 20.096 19.000 -0.131 0.000 1.279 229 A HN 0.787 nan 8.150 nan 0.000 0.411 230 I N 0.543 121.180 120.570 0.113 0.000 2.656 230 I HA 0.626 4.801 4.170 0.009 0.000 0.292 230 I C -1.073 175.177 176.117 0.222 0.000 1.144 230 I CA -0.111 61.353 61.300 0.273 0.000 1.038 230 I CB 2.396 40.498 38.000 0.169 0.000 1.244 230 I HN 0.619 nan 8.210 nan 0.000 0.420 231 T N 6.287 120.980 114.554 0.232 0.000 2.779 231 T HA 0.476 4.832 4.350 0.009 0.000 0.280 231 T C -0.753 173.750 174.700 -0.327 0.000 0.987 231 T CA -0.375 61.695 62.100 -0.049 0.000 0.966 231 T CB 1.587 70.397 68.868 -0.095 0.000 0.933 231 T HN 0.266 nan 8.240 nan 0.000 0.442 232 V N 5.064 124.697 119.914 -0.467 0.000 2.313 232 V HA 0.457 4.582 4.120 0.009 0.000 0.278 232 V C -0.448 175.311 176.094 -0.558 0.000 1.017 232 V CA -0.843 61.190 62.300 -0.446 0.000 0.823 232 V CB -0.060 31.469 31.823 -0.490 0.000 1.010 232 V HN 0.725 nan 8.190 nan 0.000 0.443 233 F N 5.304 125.140 119.950 -0.189 0.000 2.362 233 F HA 0.503 5.036 4.527 0.010 0.000 0.311 233 F C -1.792 173.883 175.800 -0.208 0.000 1.161 233 F CA -2.411 55.391 58.000 -0.331 0.000 1.085 233 F CB 0.156 38.930 39.000 -0.377 0.000 1.311 233 F HN 0.282 nan 8.300 nan 0.000 0.524 234 P HA 0.028 nan 4.420 nan 0.000 0.269 234 P C -1.051 176.319 177.300 0.117 0.000 1.209 234 P CA -0.331 62.734 63.100 -0.057 0.000 0.776 234 P CB 0.276 31.883 31.700 -0.155 0.000 0.876 235 Q N 2.945 122.756 119.800 0.019 0.000 2.492 235 Q HA 0.158 4.503 4.340 0.009 0.000 0.238 235 Q C -0.187 175.748 176.000 -0.109 0.000 1.045 235 Q CA -0.438 55.157 55.803 -0.346 0.000 0.934 235 Q CB 0.496 28.773 28.738 -0.767 0.000 1.276 235 Q HN 0.317 nan 8.270 nan 0.000 0.521 236 R N 0.208 120.618 120.500 -0.149 0.000 2.537 236 R HA 0.165 4.510 4.340 0.009 0.000 0.281 236 R C -0.561 175.701 176.300 -0.063 0.000 0.988 236 R CA 0.572 56.635 56.100 -0.062 0.000 1.077 236 R CB 0.190 30.442 30.300 -0.081 0.000 0.932 236 R HN 0.683 nan 8.270 nan 0.000 0.409 237 A N 5.540 128.357 122.820 -0.006 0.000 2.337 237 A HA 0.520 4.845 4.320 0.009 0.000 0.329 237 A C -2.183 175.397 177.584 -0.006 0.000 1.146 237 A CA -1.840 50.196 52.037 -0.001 0.000 0.800 237 A CB 0.920 19.945 19.000 0.042 0.000 1.220 237 A HN 0.473 nan 8.150 nan 0.000 0.472 238 P HA 0.198 nan 4.420 nan 0.000 0.267 238 P C 0.819 178.121 177.300 0.003 0.000 1.209 238 P CA 1.430 64.526 63.100 -0.005 0.000 0.763 238 P CB 0.610 32.307 31.700 -0.004 0.000 0.816 239 G N 2.243 111.044 108.800 0.001 0.000 2.258 239 G HA2 -0.260 3.705 3.960 0.009 0.000 0.274 239 G HA3 -0.260 3.705 3.960 0.009 0.000 0.274 239 G C 0.241 175.144 174.900 0.004 0.000 1.021 239 G CA -0.032 45.070 45.100 0.003 0.000 0.798 239 G HN 0.800 nan 8.290 nan 0.000 0.507 240 R N 0.070 120.572 120.500 0.004 0.000 2.628 240 R HA 0.581 4.926 4.340 0.009 0.000 0.288 240 R C 0.797 177.091 176.300 -0.010 0.000 0.980 240 R CA 0.096 56.196 56.100 -0.000 0.000 0.891 240 R CB 1.188 31.497 30.300 0.015 0.000 1.188 240 R HN 0.399 nan 8.270 nan 0.000 0.450 241 G N 1.809 110.591 108.800 -0.030 0.000 2.664 241 G HA2 0.040 4.005 3.960 0.009 0.000 0.242 241 G HA3 0.040 4.005 3.960 0.009 0.000 0.242 241 G C -0.500 174.366 174.900 -0.057 0.000 1.225 241 G CA -0.278 44.799 45.100 -0.039 0.000 0.849 241 G HN 0.550 nan 8.290 nan 0.000 0.581 242 D N -0.606 119.776 120.400 -0.031 0.000 2.283 242 D HA 0.326 4.971 4.640 0.009 0.000 0.248 242 D C -0.117 176.158 176.300 -0.042 0.000 1.072 242 D CA -0.055 53.956 54.000 0.018 0.000 0.929 242 D CB 0.986 41.817 40.800 0.052 0.000 1.182 242 D HN 0.108 nan 8.370 nan 0.000 0.433 243 F N 1.636 121.606 119.950 0.033 0.000 2.467 243 F HA 0.249 4.782 4.527 0.010 0.000 0.362 243 F C 1.147 176.964 175.800 0.027 0.000 1.090 243 F CA 0.181 58.185 58.000 0.006 0.000 1.202 243 F CB 0.494 39.491 39.000 -0.005 0.000 1.113 243 F HN -0.199 nan 8.300 nan 0.000 0.541 244 R N 3.856 124.461 120.500 0.176 0.000 2.604 244 R HA 0.500 4.845 4.340 0.009 0.000 0.281 244 R C -1.123 175.303 176.300 0.210 0.000 1.020 244 R CA -0.904 55.315 56.100 0.200 0.000 0.899 244 R CB 2.117 32.572 30.300 0.259 0.000 1.205 244 R HN 0.618 nan 8.270 nan 0.000 0.450 245 I N 2.328 123.004 120.570 0.176 0.000 2.315 245 I HA 0.160 4.336 4.170 0.009 0.000 0.291 245 I C 0.585 176.890 176.117 0.314 0.000 1.006 245 I CA -0.397 61.010 61.300 0.178 0.000 1.265 245 I CB 1.107 39.153 38.000 0.077 0.000 1.387 245 I HN 0.511 nan 8.210 nan 0.000 0.475 246 W N 3.439 124.764 121.300 0.042 0.000 2.418 246 W HA -0.050 4.615 4.660 0.008 0.000 0.292 246 W C 0.955 177.582 176.519 0.180 0.000 1.213 246 W CA 0.044 57.483 57.345 0.155 0.000 1.283 246 W CB -0.848 28.696 29.460 0.141 0.000 1.119 246 W HN 0.406 nan 8.180 nan 0.000 0.542 247 N N 0.258 119.117 118.700 0.265 0.000 2.407 247 N HA -0.013 4.732 4.740 0.009 0.000 0.250 247 N C 1.314 176.881 175.510 0.094 0.000 1.236 247 N CA 0.947 54.079 53.050 0.137 0.000 0.879 247 N CB 0.649 39.151 38.487 0.024 0.000 1.088 247 N HN -0.065 nan 8.380 nan 0.000 0.450 248 S N 0.976 116.728 115.700 0.087 0.000 2.436 248 S HA -0.031 4.444 4.470 0.009 0.000 0.228 248 S C 0.357 174.943 174.600 -0.023 0.000 1.014 248 S CA 0.584 58.810 58.200 0.045 0.000 0.950 248 S CB 0.081 63.340 63.200 0.097 0.000 0.784 248 S HN 0.644 nan 8.310 nan 0.000 0.504 249 Q N -0.572 119.206 119.800 -0.037 0.000 2.433 249 Q HA 0.523 4.868 4.340 0.009 0.000 0.279 249 Q C 0.324 176.239 176.000 -0.141 0.000 1.105 249 Q CA -0.593 55.147 55.803 -0.105 0.000 0.815 249 Q CB 1.949 30.646 28.738 -0.067 0.000 1.403 249 Q HN 0.125 nan 8.270 nan 0.000 0.435 250 L N 0.105 121.220 121.223 -0.180 0.000 2.093 250 L HA 0.030 4.375 4.340 0.009 0.000 0.208 250 L C 0.342 177.070 176.870 -0.237 0.000 1.085 250 L CA 0.835 55.570 54.840 -0.175 0.000 0.755 250 L CB 0.228 42.179 42.059 -0.179 0.000 0.904 250 L HN 0.281 nan 8.230 nan 0.000 0.435 251 V N 0.379 120.075 119.914 -0.364 0.000 2.444 251 V HA 0.486 4.611 4.120 0.009 0.000 0.294 251 V C -0.232 175.292 176.094 -0.950 0.000 1.022 251 V CA -0.631 61.273 62.300 -0.659 0.000 0.850 251 V CB 1.834 33.194 31.823 -0.771 0.000 0.992 251 V HN 0.205 nan 8.190 nan 0.000 0.426 252 R N 2.338 122.380 120.500 -0.763 0.000 2.663 252 R HA 0.489 4.834 4.340 0.009 0.000 0.267 252 R C -1.874 174.174 176.300 -0.420 0.000 1.038 252 R CA -0.858 54.909 56.100 -0.554 0.000 0.886 252 R CB 2.490 32.679 30.300 -0.184 0.000 1.249 252 R HN 0.591 nan 8.270 nan 0.000 0.463 253 Y N 0.500 120.774 120.300 -0.044 0.000 2.301 253 Y HA 0.432 4.987 4.550 0.009 0.000 0.325 253 Y C 0.908 176.779 175.900 -0.048 0.000 1.203 253 Y CA -0.444 57.659 58.100 0.005 0.000 1.255 253 Y CB 1.000 39.540 38.460 0.133 0.000 1.232 253 Y HN 0.650 nan 8.280 nan 0.000 0.501 254 A N 1.283 124.154 122.820 0.084 0.000 2.425 254 A HA 0.551 4.876 4.320 0.009 0.000 0.242 254 A C 0.543 177.913 177.584 -0.356 0.000 1.077 254 A CA 0.311 52.230 52.037 -0.197 0.000 0.781 254 A CB -0.315 18.501 19.000 -0.306 0.000 1.020 254 A HN 0.943 nan 8.150 nan 0.000 0.494 255 G N 0.326 108.869 108.800 -0.427 0.000 2.730 255 G HA2 0.543 4.508 3.960 0.009 0.000 0.291 255 G HA3 0.543 4.508 3.960 0.009 0.000 0.291 255 G C -1.320 173.392 174.900 -0.313 0.000 1.456 255 G CA -0.245 44.661 45.100 -0.323 0.000 0.996 255 G HN 0.490 nan 8.290 nan 0.000 0.528 256 Y N 1.363 121.675 120.300 0.020 0.000 2.342 256 Y HA 0.453 5.008 4.550 0.008 0.000 0.338 256 Y C 0.889 176.789 175.900 0.001 0.000 0.965 256 Y CA -1.176 56.935 58.100 0.019 0.000 1.159 256 Y CB 1.415 39.881 38.460 0.009 0.000 1.157 256 Y HN 0.565 nan 8.280 nan 0.000 0.486 257 R N 3.123 123.707 120.500 0.140 0.000 2.449 257 R HA 0.103 4.448 4.340 0.009 0.000 0.296 257 R C -0.369 175.975 176.300 0.075 0.000 1.047 257 R CA -0.048 56.100 56.100 0.081 0.000 1.018 257 R CB 0.367 30.703 30.300 0.061 0.000 0.962 257 R HN 0.590 nan 8.270 nan 0.000 0.428 258 Q N 2.513 122.343 119.800 0.050 0.000 2.193 258 Q HA 0.020 4.365 4.340 0.009 0.000 0.246 258 Q C 0.460 176.471 176.000 0.019 0.000 0.959 258 Q CA -0.481 55.342 55.803 0.032 0.000 0.904 258 Q CB 1.518 30.272 28.738 0.026 0.000 1.238 258 Q HN 0.654 nan 8.270 nan 0.000 0.469 259 Q N 1.305 121.109 119.800 0.008 0.000 2.118 259 Q HA -0.210 4.135 4.340 0.009 0.000 0.211 259 Q C 0.608 176.611 176.000 0.005 0.000 0.998 259 Q CA 2.445 58.250 55.803 0.003 0.000 0.872 259 Q CB 0.133 28.868 28.738 -0.005 0.000 0.925 259 Q HN 0.685 nan 8.270 nan 0.000 0.414 260 D N -2.838 117.566 120.400 0.006 0.000 2.336 260 D HA 0.126 4.771 4.640 0.009 0.000 0.228 260 D C 0.955 177.261 176.300 0.010 0.000 1.120 260 D CA 0.653 54.656 54.000 0.006 0.000 0.839 260 D CB 0.362 41.165 40.800 0.004 0.000 0.932 260 D HN 0.481 nan 8.370 nan 0.000 0.509 261 G N 1.284 110.092 108.800 0.014 0.000 2.320 261 G HA2 -0.363 3.603 3.960 0.009 0.000 0.242 261 G HA3 -0.363 3.603 3.960 0.009 0.000 0.242 261 G C 0.654 175.565 174.900 0.018 0.000 1.033 261 G CA 0.449 45.559 45.100 0.017 0.000 0.620 261 G HN 0.708 nan 8.290 nan 0.000 0.517 262 S N -0.566 115.143 115.700 0.016 0.000 2.617 262 S HA 0.628 5.103 4.470 0.009 0.000 0.255 262 S C 0.143 174.752 174.600 0.015 0.000 1.318 262 S CA 0.264 58.472 58.200 0.014 0.000 0.978 262 S CB 1.915 65.121 63.200 0.010 0.000 0.961 262 S HN 1.235 nan 8.310 nan 0.000 0.582 263 V N 1.032 120.947 119.914 0.002 0.000 2.588 263 V HA 0.527 4.652 4.120 0.009 0.000 0.304 263 V C 0.053 176.136 176.094 -0.019 0.000 1.042 263 V CA -0.828 61.469 62.300 -0.004 0.000 0.877 263 V CB 1.538 33.341 31.823 -0.034 0.000 0.996 263 V HN 0.930 nan 8.190 nan 0.000 0.425 264 R N 2.664 123.182 120.500 0.030 0.000 2.312 264 R HA 0.658 5.003 4.340 0.009 0.000 0.311 264 R C 0.704 176.991 176.300 -0.022 0.000 1.004 264 R CA 1.000 57.121 56.100 0.035 0.000 0.902 264 R CB 1.007 31.385 30.300 0.129 0.000 1.073 264 R HN 1.202 nan 8.270 nan 0.000 0.457 265 G N 2.978 111.685 108.800 -0.156 0.000 2.481 265 G HA2 -0.260 3.705 3.960 0.009 0.000 0.230 265 G HA3 -0.260 3.705 3.960 0.009 0.000 0.230 265 G C -1.204 173.366 174.900 -0.550 0.000 1.210 265 G CA -0.004 44.933 45.100 -0.273 0.000 0.936 265 G HN 0.639 nan 8.290 nan 0.000 0.583 266 D N 1.713 121.901 120.400 -0.354 0.000 2.412 266 D HA 0.579 5.224 4.640 0.009 0.000 0.224 266 D C -1.068 175.134 176.300 -0.163 0.000 1.093 266 D CA -1.992 51.809 54.000 -0.332 0.000 0.850 266 D CB 1.498 42.359 40.800 0.102 0.000 1.046 266 D HN -0.015 nan 8.370 nan 0.000 0.507 267 P HA -0.085 nan 4.420 nan 0.000 0.219 267 P C 0.963 178.273 177.300 0.016 0.000 1.146 267 P CA 0.827 63.892 63.100 -0.058 0.000 0.808 267 P CB 0.242 31.919 31.700 -0.039 0.000 0.779 268 A N -0.492 122.355 122.820 0.045 0.000 2.125 268 A HA -0.150 4.175 4.320 0.009 0.000 0.219 268 A C 1.582 179.228 177.584 0.104 0.000 1.156 268 A CA 1.511 53.612 52.037 0.105 0.000 0.671 268 A CB -0.845 18.241 19.000 0.144 0.000 0.794 268 A HN 0.164 nan 8.150 nan 0.000 0.459 269 N N -0.914 117.823 118.700 0.061 0.000 2.291 269 N HA 0.169 4.914 4.740 0.009 0.000 0.244 269 N C 0.963 176.476 175.510 0.004 0.000 1.216 269 N CA 0.101 53.179 53.050 0.046 0.000 0.879 269 N CB 0.770 39.276 38.487 0.031 0.000 1.167 269 N HN 0.156 nan 8.380 nan 0.000 0.515 270 V N 1.019 120.941 119.914 0.014 0.000 2.287 270 V HA -0.221 3.904 4.120 0.009 0.000 0.248 270 V C 2.197 178.296 176.094 0.009 0.000 1.053 270 V CA 1.770 64.073 62.300 0.006 0.000 1.027 270 V CB -0.147 31.691 31.823 0.025 0.000 0.646 270 V HN 0.339 nan 8.190 nan 0.000 0.447 271 E N -0.633 119.585 120.200 0.031 0.000 2.031 271 E HA -0.235 4.120 4.350 0.009 0.000 0.193 271 E C 2.130 178.636 176.600 -0.157 0.000 0.994 271 E CA 1.582 57.971 56.400 -0.018 0.000 0.800 271 E CB -0.201 29.560 29.700 0.101 0.000 0.752 271 E HN 0.506 nan 8.360 nan 0.000 0.447 272 I N 0.923 121.415 120.570 -0.129 0.000 2.361 272 I HA -0.219 3.956 4.170 0.009 0.000 0.251 272 I C 2.023 178.070 176.117 -0.116 0.000 1.133 272 I CA 1.456 62.638 61.300 -0.196 0.000 1.413 272 I CB -0.169 37.797 38.000 -0.056 0.000 1.073 272 I HN 0.028 nan 8.210 nan 0.000 0.424 273 T N -0.018 114.502 114.554 -0.057 0.000 2.737 273 T HA -0.176 4.180 4.350 0.009 0.000 0.265 273 T C 1.773 176.527 174.700 0.089 0.000 1.038 273 T CA 1.745 63.855 62.100 0.017 0.000 1.144 273 T CB -0.273 68.588 68.868 -0.012 0.000 0.866 273 T HN 0.423 nan 8.240 nan 0.000 0.434 274 E N 0.576 120.797 120.200 0.035 0.000 2.153 274 E HA -0.028 4.328 4.350 0.009 0.000 0.194 274 E C 2.143 178.755 176.600 0.020 0.000 0.988 274 E CA 0.677 57.102 56.400 0.042 0.000 0.811 274 E CB -0.235 29.472 29.700 0.012 0.000 0.746 274 E HN 0.398 nan 8.360 nan 0.000 0.466 275 L N -0.022 121.169 121.223 -0.053 0.000 2.093 275 L HA -0.204 4.141 4.340 0.009 0.000 0.208 275 L C 2.441 179.379 176.870 0.114 0.000 1.085 275 L CA 0.610 55.443 54.840 -0.011 0.000 0.755 275 L CB -0.259 41.691 42.059 -0.183 0.000 0.904 275 L HN 0.338 nan 8.230 nan 0.000 0.435 276 C N -0.050 119.286 119.300 0.059 0.000 2.429 276 C HA -0.147 4.318 4.460 0.009 0.000 0.277 276 C C 2.703 177.842 174.990 0.250 0.000 1.262 276 C CA 0.487 59.558 59.018 0.089 0.000 1.733 276 C CB -0.605 27.106 27.740 -0.047 0.000 2.010 276 C HN 0.423 nan 8.230 nan 0.000 0.483 277 I N 0.233 120.970 120.570 0.279 0.000 2.226 277 I HA -0.260 3.915 4.170 0.009 0.000 0.245 277 I C 2.639 178.813 176.117 0.096 0.000 1.100 277 I CA 1.538 62.967 61.300 0.215 0.000 1.374 277 I CB -0.613 37.487 38.000 0.167 0.000 1.057 277 I HN 0.399 nan 8.210 nan 0.000 0.413 278 Q N -0.227 119.605 119.800 0.053 0.000 2.291 278 Q HA -0.208 4.137 4.340 0.009 0.000 0.206 278 Q C 1.209 177.107 176.000 -0.170 0.000 0.976 278 Q CA 1.293 57.060 55.803 -0.060 0.000 0.875 278 Q CB -0.010 28.673 28.738 -0.093 0.000 0.927 278 Q HN 0.592 nan 8.270 nan 0.000 0.450 279 H N -2.115 116.938 119.070 -0.029 0.000 2.519 279 H HA 0.263 4.824 4.556 0.009 0.000 0.289 279 H C 0.631 175.928 175.328 -0.052 0.000 1.040 279 H CA 0.515 56.520 56.048 -0.072 0.000 1.165 279 H CB 0.872 30.548 29.762 -0.143 0.000 1.462 279 H HN 0.337 nan 8.280 nan 0.000 0.555 280 G N -0.227 108.613 108.800 0.067 0.000 2.148 280 G HA2 -0.249 3.716 3.960 0.009 0.000 0.203 280 G HA3 -0.249 3.716 3.960 0.009 0.000 0.203 280 G C -0.215 174.753 174.900 0.112 0.000 0.993 280 G CA -0.233 44.895 45.100 0.046 0.000 0.661 280 G HN 0.356 nan 8.290 nan 0.000 0.518 281 W N 2.631 123.908 121.300 -0.039 0.000 2.266 281 W HA 0.638 5.303 4.660 0.009 0.000 0.317 281 W C 0.373 176.885 176.519 -0.012 0.000 1.310 281 W CA 0.061 57.387 57.345 -0.030 0.000 1.207 281 W CB 0.739 30.190 29.460 -0.016 0.000 1.199 281 W HN 0.055 nan 8.180 nan 0.000 0.544 282 T N 9.863 124.162 114.554 -0.424 0.000 2.727 282 T HA 0.175 4.530 4.350 0.009 0.000 0.295 282 T C -2.051 171.926 174.700 -1.205 0.000 0.915 282 T CA -0.747 61.009 62.100 -0.572 0.000 1.066 282 T CB 0.363 69.031 68.868 -0.332 0.000 0.891 282 T HN 0.236 nan 8.240 nan 0.000 0.516 283 P HA 0.375 nan 4.420 nan 0.000 0.279 283 P C 0.450 177.322 177.300 -0.713 0.000 1.252 283 P CA -0.409 61.913 63.100 -1.297 0.000 0.811 283 P CB 0.919 32.292 31.700 -0.544 0.000 1.035 284 G N 0.804 109.346 108.800 -0.430 0.000 2.509 284 G HA2 0.173 4.138 3.960 0.009 0.000 0.269 284 G HA3 0.173 4.138 3.960 0.009 0.000 0.269 284 G C 0.064 174.673 174.900 -0.486 0.000 1.416 284 G CA -0.232 44.735 45.100 -0.222 0.000 1.052 284 G HN 0.589 nan 8.290 nan 0.000 0.542 285 N N -1.046 117.485 118.700 -0.282 0.000 2.471 285 N HA 0.228 4.973 4.740 0.009 0.000 0.270 285 N C 0.142 175.615 175.510 -0.061 0.000 1.490 285 N CA 0.089 52.924 53.050 -0.359 0.000 0.850 285 N CB 0.575 38.899 38.487 -0.271 0.000 1.411 285 N HN 0.667 nan 8.380 nan 0.000 0.488 286 G N -0.507 108.372 108.800 0.132 0.000 2.597 286 G HA2 0.355 4.320 3.960 0.009 0.000 0.317 286 G HA3 0.355 4.320 3.960 0.009 0.000 0.317 286 G C 0.607 175.592 174.900 0.140 0.000 1.230 286 G CA -0.440 44.745 45.100 0.143 0.000 0.996 286 G HN 0.171 nan 8.290 nan 0.000 0.490 287 R N -1.050 119.421 120.500 -0.048 0.000 2.193 287 R HA 0.078 4.423 4.340 0.009 0.000 0.213 287 R C -0.137 175.715 176.300 -0.748 0.000 1.055 287 R CA 0.854 56.720 56.100 -0.391 0.000 0.995 287 R CB 0.004 29.921 30.300 -0.638 0.000 0.893 287 R HN 0.401 nan 8.270 nan 0.000 0.459 288 F N 0.487 120.387 119.950 -0.083 0.000 2.576 288 F HA 0.246 4.778 4.527 0.009 0.000 0.365 288 F C -0.787 174.948 175.800 -0.107 0.000 1.506 288 F CA -1.176 56.495 58.000 -0.549 0.000 1.113 288 F CB 0.606 39.162 39.000 -0.740 0.000 1.293 288 F HN -0.303 nan 8.300 nan 0.000 0.540 289 D N 1.634 122.203 120.400 0.281 0.000 2.316 289 D HA 0.218 4.863 4.640 0.009 0.000 0.245 289 D C 0.215 176.781 176.300 0.444 0.000 1.171 289 D CA 0.072 54.312 54.000 0.400 0.000 0.856 289 D CB 2.298 43.393 40.800 0.491 0.000 1.090 289 D HN -0.073 nan 8.370 nan 0.000 0.476 290 V N 3.790 123.924 119.914 0.368 0.000 2.540 290 V HA -0.030 4.095 4.120 0.009 0.000 0.297 290 V C 1.081 177.169 176.094 -0.010 0.000 1.024 290 V CA -0.208 62.176 62.300 0.140 0.000 1.105 290 V CB 0.102 31.965 31.823 0.067 0.000 0.938 290 V HN 0.352 nan 8.190 nan 0.000 0.482 291 L N 8.356 129.474 121.223 -0.175 0.000 2.452 291 L HA 0.291 4.636 4.340 0.009 0.000 0.267 291 L C -1.581 175.021 176.870 -0.447 0.000 1.188 291 L CA -1.220 53.367 54.840 -0.422 0.000 0.821 291 L CB 0.742 42.599 42.059 -0.337 0.000 1.102 291 L HN 0.503 nan 8.230 nan 0.000 0.470 292 P HA 0.210 nan 4.420 nan 0.000 0.279 292 P C -1.114 176.005 177.300 -0.301 0.000 1.276 292 P CA -0.633 62.185 63.100 -0.470 0.000 0.801 292 P CB 0.950 32.243 31.700 -0.679 0.000 1.127 293 L N 0.613 121.745 121.223 -0.151 0.000 2.325 293 L HA 0.372 4.717 4.340 0.009 0.000 0.279 293 L C -0.025 176.796 176.870 -0.081 0.000 1.054 293 L CA -0.504 54.299 54.840 -0.061 0.000 0.804 293 L CB 0.377 42.478 42.059 0.069 0.000 1.200 293 L HN 0.235 nan 8.230 nan 0.000 0.436 294 L N 4.631 125.803 121.223 -0.086 0.000 2.316 294 L HA 0.533 4.878 4.340 0.009 0.000 0.280 294 L C -0.887 175.870 176.870 -0.188 0.000 1.006 294 L CA -0.073 54.635 54.840 -0.219 0.000 0.836 294 L CB 0.964 42.856 42.059 -0.279 0.000 1.221 294 L HN 0.363 nan 8.230 nan 0.000 0.418 295 L N 4.161 125.283 121.223 -0.167 0.000 2.333 295 L HA 0.560 4.905 4.340 0.009 0.000 0.280 295 L C -0.384 176.390 176.870 -0.159 0.000 1.004 295 L CA -0.543 54.251 54.840 -0.078 0.000 0.820 295 L CB 2.048 44.130 42.059 0.037 0.000 1.247 295 L HN 0.559 nan 8.230 nan 0.000 0.416 296 Q N 2.793 122.523 119.800 -0.116 0.000 2.341 296 Q HA 0.679 5.024 4.340 0.009 0.000 0.268 296 Q C -0.958 174.970 176.000 -0.120 0.000 1.013 296 Q CA -0.501 55.231 55.803 -0.118 0.000 0.798 296 Q CB 2.047 30.804 28.738 0.031 0.000 1.253 296 Q HN 0.776 nan 8.270 nan 0.000 0.457 297 A N 5.006 127.716 122.820 -0.183 0.000 2.286 297 A HA 0.620 4.945 4.320 0.009 0.000 0.286 297 A C -2.386 174.954 177.584 -0.407 0.000 1.097 297 A CA -1.677 50.126 52.037 -0.390 0.000 0.821 297 A CB 0.129 18.994 19.000 -0.224 0.000 1.076 297 A HN 0.652 nan 8.150 nan 0.000 0.490 298 P HA 0.036 nan 4.420 nan 0.000 0.256 298 P C -0.619 176.573 177.300 -0.181 0.000 1.173 298 P CA 1.025 63.903 63.100 -0.371 0.000 0.768 298 P CB 0.092 31.558 31.700 -0.390 0.000 0.758 299 D N 0.414 120.752 120.400 -0.104 0.000 3.041 299 D HA -0.167 4.478 4.640 0.009 0.000 0.220 299 D C -0.163 176.113 176.300 -0.041 0.000 1.157 299 D CA 1.230 55.201 54.000 -0.049 0.000 0.876 299 D CB -0.950 39.826 40.800 -0.041 0.000 1.107 299 D HN 0.542 nan 8.370 nan 0.000 0.422 300 E N -0.493 119.672 120.200 -0.057 0.000 2.277 300 E HA 0.673 5.028 4.350 0.009 0.000 0.266 300 E C 0.035 176.609 176.600 -0.044 0.000 0.901 300 E CA -0.765 55.605 56.400 -0.049 0.000 0.782 300 E CB 1.593 31.251 29.700 -0.070 0.000 1.228 300 E HN 0.161 nan 8.360 nan 0.000 0.424 301 A N 2.884 125.680 122.820 -0.040 0.000 2.507 301 A HA 0.213 4.538 4.320 0.009 0.000 0.235 301 A C -2.080 175.379 177.584 -0.208 0.000 1.070 301 A CA -0.777 51.221 52.037 -0.065 0.000 0.768 301 A CB -0.490 18.500 19.000 -0.018 0.000 1.011 301 A HN 0.312 nan 8.150 nan 0.000 0.502 302 P HA 0.271 nan 4.420 nan 0.000 0.275 302 P C -0.634 176.354 177.300 -0.518 0.000 1.228 302 P CA -0.003 62.692 63.100 -0.675 0.000 0.786 302 P CB 0.810 31.599 31.700 -1.519 0.000 0.927 303 E N 0.713 120.698 120.200 -0.358 0.000 2.212 303 E HA 0.472 4.827 4.350 0.009 0.000 0.270 303 E C -0.787 175.522 176.600 -0.484 0.000 0.956 303 E CA -1.020 55.159 56.400 -0.368 0.000 0.825 303 E CB 1.353 30.890 29.700 -0.271 0.000 1.167 303 E HN 0.283 nan 8.360 nan 0.000 0.400 304 L N 2.732 123.560 121.223 -0.658 0.000 2.295 304 L HA 0.491 4.836 4.340 0.009 0.000 0.285 304 L C -1.681 174.630 176.870 -0.931 0.000 1.035 304 L CA 0.005 54.501 54.840 -0.573 0.000 0.806 304 L CB 0.318 42.170 42.059 -0.346 0.000 1.214 304 L HN 0.410 nan 8.230 nan 0.000 0.426 305 F N 4.424 124.139 119.950 -0.392 0.000 2.562 305 F HA 0.456 4.989 4.527 0.010 0.000 0.319 305 F C -0.329 175.216 175.800 -0.424 0.000 1.154 305 F CA -0.915 56.710 58.000 -0.624 0.000 0.931 305 F CB 1.858 40.133 39.000 -1.208 0.000 1.198 305 F HN 0.065 nan 8.300 nan 0.000 0.444 306 V N 4.725 124.549 119.914 -0.150 0.000 2.488 306 V HA 0.190 4.315 4.120 0.009 0.000 0.277 306 V C 0.299 176.491 176.094 0.163 0.000 1.046 306 V CA -0.640 61.656 62.300 -0.007 0.000 0.986 306 V CB 1.055 32.917 31.823 0.065 0.000 0.989 306 V HN 0.538 nan 8.190 nan 0.000 0.475 307 L N 7.728 129.058 121.223 0.179 0.000 2.410 307 L HA 0.271 4.616 4.340 0.009 0.000 0.273 307 L C -1.995 174.975 176.870 0.166 0.000 1.144 307 L CA -1.444 53.534 54.840 0.231 0.000 0.863 307 L CB 0.496 42.622 42.059 0.113 0.000 1.140 307 L HN 0.477 nan 8.230 nan 0.000 0.463 308 P HA 0.100 nan 4.420 nan 0.000 0.267 308 P C -2.112 175.238 177.300 0.083 0.000 1.209 308 P CA -1.193 61.978 63.100 0.119 0.000 0.763 308 P CB 0.300 32.061 31.700 0.102 0.000 0.816 309 P HA -0.209 nan 4.420 nan 0.000 0.218 309 P C 1.338 178.670 177.300 0.054 0.000 1.146 309 P CA 1.294 64.437 63.100 0.073 0.000 0.813 309 P CB -0.162 31.585 31.700 0.078 0.000 0.778 310 E N -0.598 119.629 120.200 0.045 0.000 2.338 310 E HA -0.139 4.216 4.350 0.009 0.000 0.197 310 E C 1.353 177.968 176.600 0.024 0.000 1.007 310 E CA 1.013 57.432 56.400 0.031 0.000 0.849 310 E CB -0.860 28.855 29.700 0.025 0.000 0.774 310 E HN 0.207 nan 8.360 nan 0.000 0.506 311 L N 0.991 122.229 121.223 0.025 0.000 2.446 311 L HA 0.101 4.446 4.340 0.009 0.000 0.219 311 L C 0.706 177.589 176.870 0.021 0.000 1.116 311 L CA 0.398 55.247 54.840 0.015 0.000 0.844 311 L CB 0.358 42.416 42.059 -0.002 0.000 0.970 311 L HN -0.095 nan 8.230 nan 0.000 0.457 312 V N 1.642 121.573 119.914 0.029 0.000 2.288 312 V HA 0.197 4.322 4.120 0.009 0.000 0.266 312 V C 0.030 176.155 176.094 0.050 0.000 1.048 312 V CA -0.851 61.467 62.300 0.030 0.000 0.842 312 V CB 1.105 32.936 31.823 0.013 0.000 1.064 312 V HN 0.010 nan 8.190 nan 0.000 0.472 313 L N 5.500 126.757 121.223 0.057 0.000 2.410 313 L HA 0.383 4.728 4.340 0.009 0.000 0.273 313 L C 0.216 177.126 176.870 0.066 0.000 1.144 313 L CA 0.929 55.797 54.840 0.046 0.000 0.863 313 L CB 0.333 42.412 42.059 0.035 0.000 1.140 313 L HN 0.637 nan 8.230 nan 0.000 0.463 314 E N 3.226 123.445 120.200 0.032 0.000 2.299 314 E HA 0.588 4.943 4.350 0.009 0.000 0.265 314 E C -1.454 175.097 176.600 -0.082 0.000 0.911 314 E CA -1.013 55.405 56.400 0.031 0.000 0.789 314 E CB 2.432 32.184 29.700 0.086 0.000 1.246 314 E HN 0.377 nan 8.360 nan 0.000 0.427 315 V N 3.051 122.881 119.914 -0.140 0.000 2.376 315 V HA 0.304 4.429 4.120 0.009 0.000 0.287 315 V C -2.423 173.607 176.094 -0.106 0.000 1.015 315 V CA -2.030 60.123 62.300 -0.246 0.000 0.834 315 V CB 1.208 32.622 31.823 -0.682 0.000 1.001 315 V HN 0.533 nan 8.190 nan 0.000 0.428 316 P HA 0.295 nan 4.420 nan 0.000 0.276 316 P C -0.648 176.661 177.300 0.014 0.000 1.230 316 P CA -0.144 62.931 63.100 -0.041 0.000 0.776 316 P CB 0.628 32.312 31.700 -0.027 0.000 0.888 317 L N 3.496 124.761 121.223 0.071 0.000 2.276 317 L HA 0.448 4.793 4.340 0.009 0.000 0.286 317 L C 0.993 178.028 176.870 0.274 0.000 1.061 317 L CA -0.177 54.774 54.840 0.185 0.000 0.807 317 L CB 0.543 42.773 42.059 0.285 0.000 1.177 317 L HN 0.503 nan 8.230 nan 0.000 0.429 318 E N 1.901 122.226 120.200 0.209 0.000 2.416 318 E HA 0.434 4.789 4.350 0.009 0.000 0.273 318 E C -1.336 175.270 176.600 0.010 0.000 0.935 318 E CA -0.955 55.572 56.400 0.211 0.000 0.784 318 E CB 2.289 32.083 29.700 0.156 0.000 1.301 318 E HN 0.458 nan 8.360 nan 0.000 0.454 319 H N 1.186 120.113 119.070 -0.239 0.000 2.499 319 H HA 0.256 4.817 4.556 0.009 0.000 0.340 319 H C -1.836 173.230 175.328 -0.436 0.000 1.148 319 H CA -2.367 53.389 56.048 -0.487 0.000 1.215 319 H CB 2.032 31.381 29.762 -0.689 0.000 1.529 319 H HN 0.409 nan 8.280 nan 0.000 0.510 320 P HA -0.102 nan 4.420 nan 0.000 0.218 320 P C 0.965 178.081 177.300 -0.306 0.000 1.149 320 P CA 1.658 64.254 63.100 -0.839 0.000 0.817 320 P CB 0.386 31.534 31.700 -0.920 0.000 0.785 321 T N -4.767 109.761 114.554 -0.042 0.000 2.954 321 T HA 0.212 4.567 4.350 0.009 0.000 0.252 321 T C 0.776 175.433 174.700 -0.072 0.000 0.983 321 T CA -0.194 61.896 62.100 -0.017 0.000 0.941 321 T CB -0.572 68.296 68.868 -0.000 0.000 1.141 321 T HN -0.077 nan 8.240 nan 0.000 0.500 322 L N 2.588 123.713 121.223 -0.163 0.000 2.312 322 L HA 0.407 4.752 4.340 0.009 0.000 0.287 322 L C 1.264 177.762 176.870 -0.620 0.000 1.091 322 L CA -0.288 54.158 54.840 -0.657 0.000 0.846 322 L CB 0.661 41.940 42.059 -1.300 0.000 1.219 322 L HN 0.211 nan 8.230 nan 0.000 0.439 323 E N 3.423 123.404 120.200 -0.366 0.000 2.204 323 E HA -0.173 4.182 4.350 0.009 0.000 0.194 323 E C 1.502 178.067 176.600 -0.057 0.000 0.989 323 E CA 1.277 57.597 56.400 -0.133 0.000 0.824 323 E CB 0.094 29.789 29.700 -0.008 0.000 0.756 323 E HN 0.792 nan 8.360 nan 0.000 0.477 324 W N -0.436 120.916 121.300 0.088 0.000 2.800 324 W HA -0.015 4.650 4.660 0.009 0.000 0.249 324 W C 1.389 177.967 176.519 0.099 0.000 1.294 324 W CA -0.236 57.151 57.345 0.070 0.000 1.402 324 W CB -0.748 28.732 29.460 0.033 0.000 1.126 324 W HN -0.031 nan 8.180 nan 0.000 0.652 325 F N 3.002 122.807 119.950 -0.243 0.000 2.134 325 F HA -0.056 4.476 4.527 0.008 0.000 0.299 325 F C 2.663 178.506 175.800 0.072 0.000 1.097 325 F CA 2.674 60.618 58.000 -0.094 0.000 1.264 325 F CB -0.607 38.185 39.000 -0.348 0.000 1.001 325 F HN -0.093 nan 8.300 nan 0.000 0.479 326 A N 0.163 123.139 122.820 0.261 0.000 1.978 326 A HA -0.102 4.223 4.320 0.009 0.000 0.220 326 A C 2.313 179.967 177.584 0.118 0.000 1.170 326 A CA 1.561 53.709 52.037 0.184 0.000 0.636 326 A CB -1.462 17.619 19.000 0.134 0.000 0.810 326 A HN 0.440 nan 8.150 nan 0.000 0.448 327 A N -0.986 121.912 122.820 0.131 0.000 2.121 327 A HA 0.100 4.425 4.320 0.009 0.000 0.218 327 A C 1.728 179.356 177.584 0.074 0.000 1.154 327 A CA 1.172 53.274 52.037 0.108 0.000 0.679 327 A CB -0.352 18.730 19.000 0.138 0.000 0.795 327 A HN 0.365 nan 8.150 nan 0.000 0.458 328 L N -1.020 120.225 121.223 0.036 0.000 2.376 328 L HA 0.089 4.434 4.340 0.009 0.000 0.219 328 L C 1.919 178.806 176.870 0.027 0.000 1.133 328 L CA 1.269 56.100 54.840 -0.016 0.000 0.816 328 L CB -1.465 40.483 42.059 -0.184 0.000 0.933 328 L HN 0.665 nan 8.230 nan 0.000 0.449 329 G N -0.409 108.411 108.800 0.033 0.000 2.160 329 G HA2 -0.289 3.677 3.960 0.009 0.000 0.251 329 G HA3 -0.289 3.677 3.960 0.009 0.000 0.251 329 G C 0.386 175.286 174.900 0.001 0.000 1.008 329 G CA 0.317 45.445 45.100 0.047 0.000 0.724 329 G HN 0.323 nan 8.290 nan 0.000 0.514 330 L N -0.038 121.159 121.223 -0.043 0.000 2.436 330 L HA 0.711 5.056 4.340 0.009 0.000 0.265 330 L C 1.155 177.815 176.870 -0.351 0.000 1.168 330 L CA -0.385 54.351 54.840 -0.174 0.000 0.815 330 L CB 0.765 42.817 42.059 -0.011 0.000 1.109 330 L HN 0.566 nan 8.230 nan 0.000 0.462 331 R N 1.662 121.725 120.500 -0.728 0.000 2.716 331 R HA 0.486 4.831 4.340 0.009 0.000 0.271 331 R C -2.094 174.144 176.300 -0.103 0.000 1.028 331 R CA -0.974 54.889 56.100 -0.395 0.000 0.883 331 R CB 1.793 31.831 30.300 -0.437 0.000 1.250 331 R HN 0.654 nan 8.270 nan 0.000 0.465 332 W N 1.629 122.875 121.300 -0.090 0.000 3.062 332 W HA 0.402 5.066 4.660 0.008 0.000 0.336 332 W C -1.168 175.430 176.519 0.132 0.000 1.224 332 W CA -1.038 56.347 57.345 0.067 0.000 1.159 332 W CB 2.131 31.543 29.460 -0.080 0.000 1.454 332 W HN 0.677 nan 8.180 nan 0.000 0.569 333 Y N 0.649 120.930 120.300 -0.031 0.000 2.307 333 Y HA 0.576 5.131 4.550 0.008 0.000 0.324 333 Y C 0.824 176.960 175.900 0.393 0.000 1.238 333 Y CA -0.131 58.005 58.100 0.059 0.000 1.280 333 Y CB 0.326 38.679 38.460 -0.178 0.000 1.248 333 Y HN 0.374 nan 8.280 nan 0.000 0.508 334 A N 2.325 125.398 122.820 0.422 0.000 1.930 334 A HA -0.022 4.303 4.320 0.009 0.000 0.217 334 A C 0.565 178.497 177.584 0.579 0.000 1.175 334 A CA 0.876 53.192 52.037 0.465 0.000 0.627 334 A CB -0.406 18.728 19.000 0.223 0.000 0.815 334 A HN 0.698 nan 8.150 nan 0.000 0.443 335 L N 1.517 123.048 121.223 0.513 0.000 2.295 335 L HA 0.444 4.789 4.340 0.009 0.000 0.281 335 L C -2.659 174.356 176.870 0.243 0.000 1.018 335 L CA -2.304 52.720 54.840 0.306 0.000 0.841 335 L CB 1.820 43.998 42.059 0.197 0.000 1.218 335 L HN -0.052 nan 8.230 nan 0.000 0.424 336 P HA 0.357 nan 4.420 nan 0.000 0.291 336 P C -1.391 175.815 177.300 -0.156 0.000 1.340 336 P CA -0.275 62.687 63.100 -0.230 0.000 0.799 336 P CB 1.361 32.547 31.700 -0.856 0.000 0.917 337 A N 4.365 127.101 122.820 -0.140 0.000 2.522 337 A HA 0.432 4.758 4.320 0.009 0.000 0.285 337 A C -0.412 176.945 177.584 -0.379 0.000 1.198 337 A CA -0.647 51.241 52.037 -0.247 0.000 0.742 337 A CB 0.878 19.766 19.000 -0.186 0.000 1.176 337 A HN 0.290 nan 8.150 nan 0.000 0.444 338 V N 2.893 122.385 119.914 -0.703 0.000 2.508 338 V HA 0.296 4.421 4.120 0.009 0.000 0.281 338 V C 1.281 176.974 176.094 -0.667 0.000 1.041 338 V CA 1.044 62.886 62.300 -0.762 0.000 1.016 338 V CB 1.196 32.337 31.823 -1.137 0.000 0.984 338 V HN 1.114 nan 8.190 nan 0.000 0.478 339 S N 1.908 117.407 115.700 -0.335 0.000 2.666 339 S HA 0.040 4.515 4.470 0.009 0.000 0.239 339 S C 0.824 175.374 174.600 -0.083 0.000 1.031 339 S CA 0.155 58.243 58.200 -0.186 0.000 1.015 339 S CB -0.356 62.773 63.200 -0.119 0.000 0.981 339 S HN 0.912 nan 8.310 nan 0.000 0.547 340 N N 0.308 118.949 118.700 -0.098 0.000 2.187 340 N HA 0.293 5.038 4.740 0.009 0.000 0.212 340 N C 0.109 175.575 175.510 -0.074 0.000 1.152 340 N CA -0.498 52.506 53.050 -0.078 0.000 0.872 340 N CB 0.110 38.531 38.487 -0.109 0.000 1.025 340 N HN 0.253 nan 8.380 nan 0.000 0.514 341 M N 1.516 121.123 119.600 0.011 0.000 2.277 341 M HA 0.252 4.737 4.480 0.009 0.000 0.350 341 M C -0.516 175.905 176.300 0.201 0.000 1.180 341 M CA -0.771 54.604 55.300 0.125 0.000 1.103 341 M CB 2.392 35.154 32.600 0.270 0.000 1.577 341 M HN 0.157 nan 8.290 nan 0.000 0.459 342 L N 4.050 125.377 121.223 0.173 0.000 2.290 342 L HA 0.365 4.710 4.340 0.009 0.000 0.284 342 L C -0.971 176.042 176.870 0.240 0.000 1.078 342 L CA -0.643 54.300 54.840 0.172 0.000 0.815 342 L CB 0.691 42.798 42.059 0.080 0.000 1.162 342 L HN 0.598 nan 8.230 nan 0.000 0.435 343 L N 5.702 127.077 121.223 0.254 0.000 2.255 343 L HA 0.406 4.752 4.340 0.009 0.000 0.289 343 L C -0.355 176.580 176.870 0.109 0.000 1.046 343 L CA 0.278 55.188 54.840 0.116 0.000 0.816 343 L CB 0.919 43.045 42.059 0.112 0.000 1.197 343 L HN 0.614 nan 8.230 nan 0.000 0.427 344 E N 6.558 126.740 120.200 -0.031 0.000 2.156 344 E HA 0.409 4.764 4.350 0.009 0.000 0.279 344 E C -1.497 175.044 176.600 -0.099 0.000 0.965 344 E CA -0.424 55.956 56.400 -0.033 0.000 0.789 344 E CB 1.123 30.800 29.700 -0.039 0.000 1.098 344 E HN 0.739 nan 8.360 nan 0.000 0.397 345 I N 2.626 123.138 120.570 -0.096 0.000 2.534 345 I HA 0.241 4.416 4.170 0.009 0.000 0.286 345 I C 0.675 176.614 176.117 -0.297 0.000 1.094 345 I CA -0.632 60.492 61.300 -0.294 0.000 1.055 345 I CB 2.001 39.762 38.000 -0.399 0.000 1.225 345 I HN 0.783 nan 8.210 nan 0.000 0.435 346 G N 4.129 112.807 108.800 -0.205 0.000 2.341 346 G HA2 -0.121 3.844 3.960 0.009 0.000 0.292 346 G HA3 -0.121 3.844 3.960 0.009 0.000 0.292 346 G C 1.056 176.050 174.900 0.157 0.000 1.021 346 G CA 0.769 45.930 45.100 0.101 0.000 0.905 346 G HN 1.585 nan 8.290 nan 0.000 0.508 347 G N -1.797 107.035 108.800 0.053 0.000 2.304 347 G HA2 -0.272 3.694 3.960 0.009 0.000 0.252 347 G HA3 -0.272 3.694 3.960 0.009 0.000 0.252 347 G C 0.639 175.512 174.900 -0.046 0.000 1.014 347 G CA 0.566 45.688 45.100 0.036 0.000 0.619 347 G HN 1.357 nan 8.290 nan 0.000 0.525 348 L N 0.768 121.916 121.223 -0.124 0.000 2.439 348 L HA 0.515 4.860 4.340 0.009 0.000 0.269 348 L C 0.448 177.108 176.870 -0.350 0.000 1.179 348 L CA 0.078 54.725 54.840 -0.322 0.000 0.828 348 L CB 0.722 42.481 42.059 -0.501 0.000 1.106 348 L HN 0.217 nan 8.230 nan 0.000 0.467 349 E N 2.390 122.315 120.200 -0.459 0.000 2.185 349 E HA 0.345 4.700 4.350 0.009 0.000 0.261 349 E C -1.475 174.853 176.600 -0.453 0.000 0.879 349 E CA -0.381 55.832 56.400 -0.312 0.000 0.756 349 E CB 1.434 31.042 29.700 -0.154 0.000 1.152 349 E HN 0.260 nan 8.360 nan 0.000 0.416 350 F N 2.152 122.089 119.950 -0.021 0.000 2.303 350 F HA 0.104 4.637 4.527 0.010 0.000 0.368 350 F C 1.568 177.411 175.800 0.071 0.000 1.105 350 F CA -0.457 57.556 58.000 0.021 0.000 1.153 350 F CB 1.022 40.021 39.000 -0.002 0.000 1.362 350 F HN 0.422 nan 8.300 nan 0.000 0.511 351 S N 1.433 117.246 115.700 0.188 0.000 2.453 351 S HA 0.207 4.682 4.470 0.009 0.000 0.231 351 S C 0.840 175.557 174.600 0.194 0.000 1.005 351 S CA 0.317 58.608 58.200 0.152 0.000 0.949 351 S CB 0.062 63.328 63.200 0.109 0.000 0.774 351 S HN 0.493 nan 8.310 nan 0.000 0.510 352 A N 0.556 123.542 122.820 0.276 0.000 2.363 352 A HA 0.839 5.164 4.320 0.009 0.000 0.296 352 A C -0.185 177.642 177.584 0.404 0.000 1.237 352 A CA -0.221 51.999 52.037 0.305 0.000 0.773 352 A CB 0.976 20.133 19.000 0.262 0.000 1.153 352 A HN 1.026 nan 8.150 nan 0.000 0.473 353 A N 4.241 127.246 122.820 0.308 0.000 3.399 353 A HA 0.611 4.936 4.320 0.009 0.000 0.262 353 A C -3.101 174.622 177.584 0.230 0.000 1.145 353 A CA -0.829 51.351 52.037 0.239 0.000 0.916 353 A CB 0.440 19.577 19.000 0.228 0.000 1.360 353 A HN 0.513 nan 8.150 nan 0.000 0.628 354 P HA 0.508 nan 4.420 nan 0.000 0.271 354 P C -0.766 176.523 177.300 -0.018 0.000 1.216 354 P CA 0.258 63.313 63.100 -0.076 0.000 0.776 354 P CB 0.469 32.077 31.700 -0.155 0.000 0.881 355 F N -0.438 119.431 119.950 -0.134 0.000 2.588 355 F HA 0.781 5.313 4.527 0.007 0.000 0.314 355 F C -0.649 175.068 175.800 -0.137 0.000 1.069 355 F CA -1.162 56.776 58.000 -0.103 0.000 0.931 355 F CB 1.650 40.486 39.000 -0.273 0.000 1.260 355 F HN 0.407 nan 8.300 nan 0.000 0.465 356 S N 0.296 116.083 115.700 0.145 0.000 2.556 356 S HA 0.952 5.427 4.470 0.009 0.000 0.271 356 S C -0.760 173.797 174.600 -0.071 0.000 1.135 356 S CA -0.179 58.037 58.200 0.026 0.000 0.858 356 S CB 1.491 64.792 63.200 0.168 0.000 1.114 356 S HN 1.472 nan 8.310 nan 0.000 0.468 357 G N -0.062 108.649 108.800 -0.149 0.000 3.310 357 G HA2 0.749 4.714 3.960 0.009 0.000 0.174 357 G HA3 0.749 4.714 3.960 0.009 0.000 0.174 357 G C -1.513 173.359 174.900 -0.047 0.000 1.097 357 G CA -0.395 44.536 45.100 -0.282 0.000 0.795 357 G HN 1.101 nan 8.290 nan 0.000 0.670 358 W N -1.615 119.692 121.300 0.012 0.000 3.029 358 W HA 0.813 5.477 4.660 0.006 0.000 0.339 358 W C -1.686 174.836 176.519 0.006 0.000 1.198 358 W CA -2.174 55.194 57.345 0.038 0.000 1.148 358 W CB 0.458 29.984 29.460 0.110 0.000 1.451 358 W HN 0.391 nan 8.180 nan 0.000 0.564 359 Y N 2.512 123.014 120.300 0.337 0.000 2.336 359 Y HA 0.271 4.826 4.550 0.009 0.000 0.331 359 Y C 0.910 176.888 175.900 0.130 0.000 1.211 359 Y CA -0.585 57.592 58.100 0.129 0.000 1.346 359 Y CB 1.154 39.592 38.460 -0.036 0.000 1.271 359 Y HN 0.427 nan 8.280 nan 0.000 0.538 360 M N 2.226 121.988 119.600 0.269 0.000 2.233 360 M HA 0.163 4.648 4.480 0.009 0.000 0.355 360 M C 1.097 177.407 176.300 0.018 0.000 1.191 360 M CA -0.131 55.255 55.300 0.143 0.000 1.101 360 M CB 1.028 33.688 32.600 0.100 0.000 1.592 360 M HN 0.848 nan 8.290 nan 0.000 0.461 361 S N 1.073 116.734 115.700 -0.064 0.000 2.399 361 S HA -0.155 4.320 4.470 0.009 0.000 0.231 361 S C 1.536 175.995 174.600 -0.236 0.000 1.022 361 S CA 1.777 59.850 58.200 -0.211 0.000 0.983 361 S CB -1.185 61.927 63.200 -0.147 0.000 0.803 361 S HN 0.929 nan 8.310 nan 0.000 0.480 362 T N 0.257 114.706 114.554 -0.176 0.000 2.881 362 T HA -0.056 4.299 4.350 0.009 0.000 0.270 362 T C 1.547 176.099 174.700 -0.247 0.000 1.068 362 T CA 1.280 63.230 62.100 -0.250 0.000 1.131 362 T CB -0.610 68.074 68.868 -0.307 0.000 0.871 362 T HN 0.595 nan 8.240 nan 0.000 0.479 363 E N 0.889 120.968 120.200 -0.201 0.000 2.077 363 E HA -0.038 4.317 4.350 0.009 0.000 0.193 363 E C 2.081 178.446 176.600 -0.392 0.000 0.989 363 E CA 1.415 57.706 56.400 -0.181 0.000 0.800 363 E CB -0.283 29.453 29.700 0.060 0.000 0.746 363 E HN 0.605 nan 8.360 nan 0.000 0.452 364 I N 0.096 120.290 120.570 -0.627 0.000 2.270 364 I HA -0.051 4.124 4.170 0.009 0.000 0.239 364 I C 2.586 178.339 176.117 -0.607 0.000 1.080 364 I CA 0.958 61.697 61.300 -0.935 0.000 1.383 364 I CB -0.524 36.800 38.000 -1.127 0.000 1.097 364 I HN 0.104 nan 8.210 nan 0.000 0.420 365 G N 0.182 108.731 108.800 -0.418 0.000 2.422 365 G HA2 -0.146 3.819 3.960 0.009 0.000 0.218 365 G HA3 -0.146 3.819 3.960 0.009 0.000 0.218 365 G C 1.610 176.390 174.900 -0.200 0.000 1.140 365 G CA 1.382 46.329 45.100 -0.255 0.000 0.775 365 G HN 0.300 nan 8.290 nan 0.000 0.545 366 T N -0.042 114.374 114.554 -0.230 0.000 2.980 366 T HA 0.103 4.458 4.350 0.009 0.000 0.239 366 T C 2.513 177.108 174.700 -0.176 0.000 1.011 366 T CA 0.246 62.233 62.100 -0.188 0.000 1.171 366 T CB 0.103 68.844 68.868 -0.211 0.000 0.873 366 T HN 0.026 nan 8.240 nan 0.000 0.431 367 R N 1.769 122.147 120.500 -0.204 0.000 2.052 367 R HA 0.098 4.443 4.340 0.009 0.000 0.226 367 R C 2.034 178.236 176.300 -0.164 0.000 1.145 367 R CA 1.133 57.130 56.100 -0.172 0.000 0.952 367 R CB -1.003 29.201 30.300 -0.161 0.000 0.847 367 R HN 0.339 nan 8.270 nan 0.000 0.431 368 D N 1.024 121.280 120.400 -0.241 0.000 2.117 368 D HA -0.097 4.548 4.640 0.009 0.000 0.197 368 D C 2.062 178.310 176.300 -0.087 0.000 0.987 368 D CA 1.069 54.934 54.000 -0.225 0.000 0.829 368 D CB -0.002 40.330 40.800 -0.781 0.000 0.961 368 D HN 0.152 nan 8.370 nan 0.000 0.460 369 L N -0.463 120.647 121.223 -0.188 0.000 2.354 369 L HA 0.041 4.386 4.340 0.009 0.000 0.212 369 L C 1.919 178.817 176.870 0.048 0.000 1.091 369 L CA 0.367 55.185 54.840 -0.037 0.000 0.828 369 L CB 0.344 42.343 42.059 -0.101 0.000 0.973 369 L HN 0.074 nan 8.230 nan 0.000 0.461 370 C N -1.706 117.583 119.300 -0.017 0.000 3.019 370 C HA 0.167 4.632 4.460 0.009 0.000 0.295 370 C C 0.697 175.678 174.990 -0.015 0.000 1.256 370 C CA -0.918 58.101 59.018 0.001 0.000 1.706 370 C CB -0.211 27.516 27.740 -0.022 0.000 2.153 370 C HN 0.297 nan 8.230 nan 0.000 0.618 371 D N 2.611 122.971 120.400 -0.067 0.000 2.525 371 D HA 0.046 4.691 4.640 0.009 0.000 0.235 371 D C -1.479 174.793 176.300 -0.048 0.000 1.137 371 D CA -0.874 53.060 54.000 -0.110 0.000 0.868 371 D CB 0.553 41.133 40.800 -0.368 0.000 1.180 371 D HN 0.153 nan 8.370 nan 0.000 0.465 372 P HA -0.123 nan 4.420 nan 0.000 0.220 372 P C 0.696 178.078 177.300 0.137 0.000 1.148 372 P CA 1.170 64.344 63.100 0.124 0.000 0.803 372 P CB 0.037 31.833 31.700 0.159 0.000 0.782 373 H N -2.980 116.107 119.070 0.027 0.000 2.520 373 H HA 0.354 4.915 4.556 0.009 0.000 0.284 373 H C 0.921 176.263 175.328 0.025 0.000 1.037 373 H CA -0.136 55.926 56.048 0.023 0.000 1.168 373 H CB 0.089 29.865 29.762 0.023 0.000 1.497 373 H HN -0.026 nan 8.280 nan 0.000 0.547 374 R N -0.098 120.295 120.500 -0.177 0.000 2.769 374 R HA 0.184 4.529 4.340 0.009 0.000 0.117 374 R C 1.143 177.409 176.300 -0.057 0.000 1.152 374 R CA -0.659 55.378 56.100 -0.105 0.000 0.887 374 R CB -0.836 29.427 30.300 -0.063 0.000 1.099 374 R HN 0.096 nan 8.270 nan 0.000 0.398 375 Y N 1.573 121.898 120.300 0.043 0.000 2.421 375 Y HA -0.030 4.525 4.550 0.009 0.000 0.292 375 Y C 0.774 176.705 175.900 0.052 0.000 1.136 375 Y CA 1.355 59.496 58.100 0.070 0.000 1.255 375 Y CB -0.172 38.372 38.460 0.140 0.000 0.991 375 Y HN 0.550 nan 8.280 nan 0.000 0.552 376 N N 0.771 119.569 118.700 0.163 0.000 2.725 376 N HA -0.221 4.525 4.740 0.009 0.000 0.251 376 N C 0.482 176.074 175.510 0.138 0.000 1.031 376 N CA 0.356 53.475 53.050 0.116 0.000 0.720 376 N CB -1.074 37.465 38.487 0.085 0.000 0.930 376 N HN 0.607 nan 8.380 nan 0.000 0.543 377 I N -3.203 117.459 120.570 0.153 0.000 3.793 377 I HA 0.026 4.201 4.170 0.009 0.000 0.315 377 I C 1.722 177.929 176.117 0.150 0.000 1.275 377 I CA -0.325 61.062 61.300 0.145 0.000 1.214 377 I CB -0.001 38.085 38.000 0.142 0.000 1.018 377 I HN 0.096 nan 8.210 nan 0.000 0.439 378 L N 1.568 122.893 121.223 0.170 0.000 2.017 378 L HA -0.160 4.185 4.340 0.009 0.000 0.208 378 L C 2.539 179.612 176.870 0.338 0.000 1.073 378 L CA 1.931 56.906 54.840 0.226 0.000 0.745 378 L CB -0.867 41.297 42.059 0.176 0.000 0.894 378 L HN 0.411 nan 8.230 nan 0.000 0.432 379 E N -0.841 119.556 120.200 0.329 0.000 2.051 379 E HA -0.239 4.116 4.350 0.009 0.000 0.192 379 E C 1.742 178.372 176.600 0.050 0.000 0.991 379 E CA 1.380 57.894 56.400 0.190 0.000 0.799 379 E CB 0.056 29.812 29.700 0.093 0.000 0.748 379 E HN 0.507 nan 8.360 nan 0.000 0.449 380 D N -0.037 120.395 120.400 0.053 0.000 2.104 380 D HA -0.161 4.484 4.640 0.009 0.000 0.194 380 D C 2.042 178.333 176.300 -0.016 0.000 0.994 380 D CA 1.030 55.028 54.000 -0.002 0.000 0.830 380 D CB -0.282 40.526 40.800 0.014 0.000 0.959 380 D HN 0.106 nan 8.370 nan 0.000 0.452 381 V N 1.276 121.235 119.914 0.075 0.000 2.427 381 V HA -0.177 3.948 4.120 0.009 0.000 0.248 381 V C 2.488 178.655 176.094 0.122 0.000 1.051 381 V CA 1.638 64.024 62.300 0.144 0.000 1.048 381 V CB -0.674 31.315 31.823 0.277 0.000 0.666 381 V HN 0.181 nan 8.190 nan 0.000 0.456 382 A N -0.315 122.591 122.820 0.143 0.000 1.930 382 A HA -0.118 4.207 4.320 0.009 0.000 0.217 382 A C 2.382 179.938 177.584 -0.047 0.000 1.175 382 A CA 1.728 53.840 52.037 0.125 0.000 0.627 382 A CB -0.544 18.625 19.000 0.281 0.000 0.815 382 A HN 0.323 nan 8.150 nan 0.000 0.443 383 V N -0.613 119.225 119.914 -0.126 0.000 2.295 383 V HA -0.341 3.784 4.120 0.009 0.000 0.246 383 V C 2.650 178.585 176.094 -0.265 0.000 1.049 383 V CA 2.155 64.340 62.300 -0.190 0.000 1.024 383 V CB -1.084 30.630 31.823 -0.182 0.000 0.648 383 V HN 0.718 nan 8.190 nan 0.000 0.447 384 C N -0.449 118.615 119.300 -0.394 0.000 2.413 384 C HA -0.179 4.286 4.460 0.009 0.000 0.277 384 C C 2.679 177.243 174.990 -0.712 0.000 1.265 384 C CA 1.077 59.598 59.018 -0.829 0.000 1.752 384 C CB -1.050 25.788 27.740 -1.502 0.000 1.998 384 C HN 0.528 nan 8.230 nan 0.000 0.489 385 M N 0.026 119.471 119.600 -0.258 0.000 2.659 385 M HA -0.000 4.485 4.480 0.009 0.000 0.243 385 M C 0.698 176.998 176.300 -0.001 0.000 1.111 385 M CA 1.057 56.388 55.300 0.051 0.000 1.070 385 M CB -0.373 32.343 32.600 0.194 0.000 1.525 385 M HN 0.311 nan 8.290 nan 0.000 0.517 386 D N 0.829 121.176 120.400 -0.089 0.000 2.907 386 D HA -0.143 4.502 4.640 0.009 0.000 0.226 386 D C -0.800 175.476 176.300 -0.040 0.000 1.141 386 D CA 0.447 54.402 54.000 -0.074 0.000 0.779 386 D CB -1.082 39.688 40.800 -0.050 0.000 1.095 386 D HN 0.300 nan 8.370 nan 0.000 0.430 387 L N -0.016 121.188 121.223 -0.031 0.000 2.421 387 L HA 0.336 4.681 4.340 0.009 0.000 0.263 387 L C 0.941 177.759 176.870 -0.087 0.000 1.122 387 L CA -0.658 54.183 54.840 0.001 0.000 0.804 387 L CB 0.571 42.693 42.059 0.104 0.000 1.150 387 L HN 0.015 nan 8.230 nan 0.000 0.457 388 D N 0.662 121.030 120.400 -0.053 0.000 2.383 388 D HA 0.006 4.651 4.640 0.009 0.000 0.245 388 D C 1.044 177.170 176.300 -0.290 0.000 1.263 388 D CA -0.185 53.745 54.000 -0.115 0.000 0.936 388 D CB 0.766 41.550 40.800 -0.027 0.000 1.053 388 D HN 0.591 nan 8.370 nan 0.000 0.507 389 T N 0.759 114.964 114.554 -0.582 0.000 3.148 389 T HA 0.084 4.439 4.350 0.009 0.000 0.253 389 T C 1.497 175.784 174.700 -0.688 0.000 1.134 389 T CA 0.118 61.430 62.100 -1.314 0.000 1.051 389 T CB 0.061 68.147 68.868 -1.304 0.000 0.959 389 T HN 0.218 nan 8.240 nan 0.000 0.525 390 R N 0.330 120.659 120.500 -0.285 0.000 2.312 390 R HA 0.258 4.603 4.340 0.009 0.000 0.205 390 R C 0.549 176.867 176.300 0.030 0.000 0.904 390 R CA 0.218 56.257 56.100 -0.102 0.000 1.052 390 R CB 0.569 30.816 30.300 -0.088 0.000 1.014 390 R HN 0.338 nan 8.270 nan 0.000 0.503 391 T N -1.550 113.068 114.554 0.106 0.000 2.912 391 T HA 0.121 4.476 4.350 0.009 0.000 0.299 391 T C 1.169 176.049 174.700 0.300 0.000 1.052 391 T CA -0.594 61.605 62.100 0.164 0.000 0.996 391 T CB 1.700 70.627 68.868 0.099 0.000 1.070 391 T HN 0.182 nan 8.240 nan 0.000 0.465 392 T N 0.610 115.291 114.554 0.211 0.000 2.857 392 T HA -0.064 4.291 4.350 0.009 0.000 0.266 392 T C 1.974 176.731 174.700 0.095 0.000 1.048 392 T CA 1.497 63.686 62.100 0.148 0.000 1.139 392 T CB -0.565 68.340 68.868 0.061 0.000 0.874 392 T HN 0.669 nan 8.240 nan 0.000 0.455 393 S N 1.836 117.594 115.700 0.096 0.000 2.603 393 S HA 0.049 4.524 4.470 0.009 0.000 0.220 393 S C 2.006 176.656 174.600 0.084 0.000 0.967 393 S CA 0.440 58.679 58.200 0.065 0.000 0.920 393 S CB -0.717 62.513 63.200 0.049 0.000 0.773 393 S HN 0.702 nan 8.310 nan 0.000 0.529 394 S N 1.814 117.601 115.700 0.146 0.000 2.522 394 S HA 0.173 4.648 4.470 0.009 0.000 0.227 394 S C 1.016 175.701 174.600 0.142 0.000 0.986 394 S CA 0.221 58.515 58.200 0.157 0.000 0.929 394 S CB -1.024 62.304 63.200 0.215 0.000 0.769 394 S HN 0.651 nan 8.310 nan 0.000 0.529 395 L N 0.715 121.989 121.223 0.084 0.000 3.717 395 L HA -0.175 4.170 4.340 0.009 0.000 0.414 395 L C 1.630 178.511 176.870 0.020 0.000 1.228 395 L CA 0.732 55.565 54.840 -0.012 0.000 0.918 395 L CB -2.531 39.528 42.059 0.001 0.000 1.865 395 L HN 0.751 nan 8.230 nan 0.000 0.922 396 W N 0.054 121.365 121.300 0.019 0.000 2.374 396 W HA -0.139 4.526 4.660 0.008 0.000 0.288 396 W C 1.708 178.244 176.519 0.028 0.000 1.218 396 W CA 1.284 58.643 57.345 0.023 0.000 1.245 396 W CB -0.670 28.800 29.460 0.018 0.000 1.126 396 W HN 0.291 nan 8.180 nan 0.000 0.545 397 K N 1.076 121.064 120.400 -0.687 0.000 2.025 397 K HA -0.138 4.187 4.320 0.009 0.000 0.207 397 K C 1.550 178.016 176.600 -0.223 0.000 1.049 397 K CA 2.227 58.146 56.287 -0.613 0.000 0.933 397 K CB -0.369 31.624 32.500 -0.845 0.000 0.714 397 K HN 0.031 nan 8.250 nan 0.000 0.438 398 D N 0.865 121.153 120.400 -0.186 0.000 2.117 398 D HA -0.137 4.508 4.640 0.009 0.000 0.197 398 D C 1.696 177.986 176.300 -0.016 0.000 0.987 398 D CA 1.292 55.238 54.000 -0.090 0.000 0.829 398 D CB 0.034 40.789 40.800 -0.074 0.000 0.961 398 D HN 0.120 nan 8.370 nan 0.000 0.460 399 K N 0.424 120.840 120.400 0.027 0.000 2.057 399 K HA 0.010 4.335 4.320 0.009 0.000 0.206 399 K C 2.208 178.873 176.600 0.107 0.000 1.050 399 K CA 1.076 57.408 56.287 0.076 0.000 0.935 399 K CB -0.124 32.441 32.500 0.108 0.000 0.715 399 K HN 0.084 nan 8.250 nan 0.000 0.439 400 A N 1.567 124.470 122.820 0.139 0.000 1.898 400 A HA -0.092 4.233 4.320 0.009 0.000 0.216 400 A C 2.384 180.051 177.584 0.140 0.000 1.181 400 A CA 1.762 53.910 52.037 0.185 0.000 0.620 400 A CB -0.695 18.453 19.000 0.247 0.000 0.819 400 A HN 0.322 nan 8.150 nan 0.000 0.442 401 A N -0.559 122.301 122.820 0.067 0.000 1.933 401 A HA -0.012 4.314 4.320 0.009 0.000 0.218 401 A C 2.222 179.817 177.584 0.018 0.000 1.175 401 A CA 1.789 53.840 52.037 0.023 0.000 0.628 401 A CB -0.888 18.088 19.000 -0.041 0.000 0.814 401 A HN 0.373 nan 8.150 nan 0.000 0.444 402 V N 0.313 120.245 119.914 0.030 0.000 2.295 402 V HA -0.208 3.917 4.120 0.009 0.000 0.246 402 V C 2.570 178.697 176.094 0.056 0.000 1.049 402 V CA 2.157 64.480 62.300 0.037 0.000 1.024 402 V CB -0.655 31.197 31.823 0.048 0.000 0.648 402 V HN 0.530 nan 8.190 nan 0.000 0.447 403 E N -0.091 120.169 120.200 0.099 0.000 2.106 403 E HA -0.125 4.230 4.350 0.009 0.000 0.192 403 E C 2.131 178.773 176.600 0.071 0.000 0.984 403 E CA 1.164 57.651 56.400 0.145 0.000 0.806 403 E CB -0.319 29.461 29.700 0.133 0.000 0.750 403 E HN 0.579 nan 8.360 nan 0.000 0.458 404 I N 1.743 122.380 120.570 0.111 0.000 2.179 404 I HA -0.278 3.897 4.170 0.009 0.000 0.242 404 I C 2.185 178.286 176.117 -0.026 0.000 1.088 404 I CA 0.920 62.289 61.300 0.114 0.000 1.357 404 I CB -0.343 37.780 38.000 0.206 0.000 1.051 404 I HN 0.079 nan 8.210 nan 0.000 0.409 405 N N 0.714 119.391 118.700 -0.038 0.000 2.104 405 N HA -0.197 4.548 4.740 0.009 0.000 0.190 405 N C 1.926 177.387 175.510 -0.081 0.000 1.024 405 N CA 1.331 54.335 53.050 -0.076 0.000 0.853 405 N CB -0.263 38.186 38.487 -0.064 0.000 1.008 405 N HN 0.207 nan 8.380 nan 0.000 0.424 406 L N 1.477 122.650 121.223 -0.084 0.000 2.131 406 L HA -0.031 4.314 4.340 0.009 0.000 0.210 406 L C 2.206 178.933 176.870 -0.239 0.000 1.092 406 L CA 1.321 56.072 54.840 -0.147 0.000 0.759 406 L CB -0.716 41.233 42.059 -0.184 0.000 0.903 406 L HN 0.056 nan 8.230 nan 0.000 0.435 407 A N -1.228 121.407 122.820 -0.308 0.000 1.898 407 A HA -0.119 4.206 4.320 0.009 0.000 0.216 407 A C 2.256 179.761 177.584 -0.132 0.000 1.181 407 A CA 1.808 53.614 52.037 -0.384 0.000 0.620 407 A CB -1.021 17.453 19.000 -0.876 0.000 0.819 407 A HN 0.280 nan 8.150 nan 0.000 0.442 408 V N -0.007 119.849 119.914 -0.097 0.000 2.287 408 V HA -0.272 3.853 4.120 0.009 0.000 0.248 408 V C 2.577 178.664 176.094 -0.011 0.000 1.053 408 V CA 2.049 64.320 62.300 -0.048 0.000 1.027 408 V CB -0.743 30.960 31.823 -0.199 0.000 0.646 408 V HN 0.567 nan 8.190 nan 0.000 0.447 409 L N -0.657 120.531 121.223 -0.058 0.000 2.017 409 L HA -0.217 4.128 4.340 0.009 0.000 0.208 409 L C 2.627 179.524 176.870 0.045 0.000 1.073 409 L CA 2.159 56.985 54.840 -0.023 0.000 0.745 409 L CB -0.707 41.336 42.059 -0.027 0.000 0.894 409 L HN 0.480 nan 8.230 nan 0.000 0.432 410 H N -0.787 118.237 119.070 -0.077 0.000 2.387 410 H HA -0.124 4.437 4.556 0.009 0.000 0.299 410 H C 2.268 177.582 175.328 -0.023 0.000 1.090 410 H CA 1.850 57.847 56.048 -0.084 0.000 1.332 410 H CB 0.155 29.804 29.762 -0.188 0.000 1.386 410 H HN 0.168 nan 8.280 nan 0.000 0.516 411 S N -0.530 115.150 115.700 -0.034 0.000 2.371 411 S HA -0.053 4.422 4.470 0.009 0.000 0.224 411 S C 1.769 176.354 174.600 -0.024 0.000 1.029 411 S CA 0.895 59.062 58.200 -0.055 0.000 0.978 411 S CB -0.326 62.920 63.200 0.077 0.000 0.833 411 S HN 0.310 nan 8.310 nan 0.000 0.466 412 F N 2.252 122.143 119.950 -0.099 0.000 2.134 412 F HA -0.092 4.440 4.527 0.008 0.000 0.299 412 F C 2.648 178.392 175.800 -0.094 0.000 1.097 412 F CA 1.075 59.037 58.000 -0.063 0.000 1.264 412 F CB -0.727 38.260 39.000 -0.022 0.000 1.001 412 F HN 0.202 nan 8.300 nan 0.000 0.479 413 Q N -0.430 119.408 119.800 0.064 0.000 2.061 413 Q HA -0.232 4.113 4.340 0.009 0.000 0.204 413 Q C 2.252 178.186 176.000 -0.110 0.000 0.984 413 Q CA 1.653 57.435 55.803 -0.034 0.000 0.846 413 Q CB -0.599 28.111 28.738 -0.046 0.000 0.902 413 Q HN 0.329 nan 8.270 nan 0.000 0.421 414 L N 0.499 121.590 121.223 -0.220 0.000 2.012 414 L HA -0.150 4.195 4.340 0.009 0.000 0.210 414 L C 1.993 178.776 176.870 -0.145 0.000 1.073 414 L CA 2.063 56.766 54.840 -0.229 0.000 0.748 414 L CB -0.581 41.258 42.059 -0.366 0.000 0.891 414 L HN 0.152 nan 8.230 nan 0.000 0.431 415 A N -1.329 121.403 122.820 -0.147 0.000 2.235 415 A HA -0.024 4.301 4.320 0.009 0.000 0.208 415 A C 0.816 178.336 177.584 -0.107 0.000 1.172 415 A CA 0.291 52.247 52.037 -0.135 0.000 0.786 415 A CB -0.457 18.427 19.000 -0.195 0.000 0.804 415 A HN 0.482 nan 8.150 nan 0.000 0.479 416 K N -1.154 119.196 120.400 -0.083 0.000 3.096 416 K HA -0.131 4.195 4.320 0.009 0.000 0.266 416 K C -0.692 175.879 176.600 -0.048 0.000 1.043 416 K CA 0.802 57.053 56.287 -0.060 0.000 0.758 416 K CB -2.607 29.858 32.500 -0.058 0.000 1.260 416 K HN 0.280 nan 8.250 nan 0.000 0.481 417 V N 1.242 121.140 119.914 -0.027 0.000 2.459 417 V HA 0.154 4.279 4.120 0.009 0.000 0.295 417 V C 0.839 177.017 176.094 0.140 0.000 1.029 417 V CA -0.652 61.666 62.300 0.029 0.000 0.874 417 V CB 1.961 33.736 31.823 -0.081 0.000 0.985 417 V HN 0.266 nan 8.190 nan 0.000 0.438 418 T N 6.350 120.944 114.554 0.066 0.000 2.905 418 T HA 0.387 4.742 4.350 0.009 0.000 0.299 418 T C -0.247 174.521 174.700 0.113 0.000 1.024 418 T CA 0.918 62.981 62.100 -0.061 0.000 1.151 418 T CB 0.045 68.726 68.868 -0.313 0.000 0.987 418 T HN 0.569 nan 8.240 nan 0.000 0.535 419 I N 2.346 122.915 120.570 -0.001 0.000 2.984 419 I HA 0.630 4.805 4.170 0.009 0.000 0.303 419 I C -1.652 174.480 176.117 0.025 0.000 1.381 419 I CA -0.936 60.401 61.300 0.061 0.000 0.988 419 I CB 1.984 39.948 38.000 -0.060 0.000 1.307 419 I HN 0.440 nan 8.210 nan 0.000 0.460 420 V N 4.934 124.921 119.914 0.123 0.000 2.638 420 V HA 0.461 4.586 4.120 0.009 0.000 0.306 420 V C -1.137 175.009 176.094 0.086 0.000 1.052 420 V CA -0.315 62.058 62.300 0.121 0.000 0.885 420 V CB 2.104 34.077 31.823 0.249 0.000 0.999 420 V HN 0.886 nan 8.190 nan 0.000 0.424 421 D N 4.241 124.672 120.400 0.052 0.000 2.371 421 D HA 0.118 4.763 4.640 0.009 0.000 0.242 421 D C 1.295 177.609 176.300 0.024 0.000 1.218 421 D CA 0.332 54.359 54.000 0.044 0.000 0.945 421 D CB 0.411 41.215 40.800 0.005 0.000 1.137 421 D HN 0.731 nan 8.370 nan 0.000 0.464 422 H N -0.372 118.629 119.070 -0.114 0.000 2.457 422 H HA -0.122 4.439 4.556 0.008 0.000 0.294 422 H C 1.126 176.340 175.328 -0.191 0.000 1.064 422 H CA 1.302 57.241 56.048 -0.180 0.000 1.330 422 H CB -0.650 28.950 29.762 -0.270 0.000 1.395 422 H HN 0.515 nan 8.280 nan 0.000 0.541 423 H N 1.263 120.135 119.070 -0.329 0.000 2.299 423 H HA 0.099 4.660 4.556 0.008 0.000 0.302 423 H C 2.495 177.801 175.328 -0.038 0.000 1.078 423 H CA 1.475 57.419 56.048 -0.174 0.000 1.323 423 H CB -0.317 29.310 29.762 -0.225 0.000 1.381 423 H HN 0.512 nan 8.280 nan 0.000 0.498 424 A N 1.340 124.215 122.820 0.091 0.000 1.898 424 A HA -0.030 4.295 4.320 0.009 0.000 0.216 424 A C 2.701 180.356 177.584 0.120 0.000 1.181 424 A CA 1.578 53.672 52.037 0.096 0.000 0.620 424 A CB -0.777 18.271 19.000 0.080 0.000 0.819 424 A HN 0.426 nan 8.150 nan 0.000 0.442 425 A N -0.075 122.815 122.820 0.117 0.000 1.883 425 A HA -0.139 4.186 4.320 0.009 0.000 0.217 425 A C 2.471 180.150 177.584 0.159 0.000 1.186 425 A CA 2.712 54.837 52.037 0.145 0.000 0.624 425 A CB -1.429 17.645 19.000 0.123 0.000 0.822 425 A HN 0.749 nan 8.150 nan 0.000 0.444 426 T N -2.903 111.726 114.554 0.124 0.000 2.857 426 T HA -0.064 4.291 4.350 0.009 0.000 0.266 426 T C 1.707 176.533 174.700 0.212 0.000 1.048 426 T CA 1.266 63.462 62.100 0.160 0.000 1.139 426 T CB -0.779 68.149 68.868 0.099 0.000 0.874 426 T HN 0.042 nan 8.240 nan 0.000 0.455 427 V N 2.843 122.856 119.914 0.166 0.000 2.287 427 V HA -0.202 3.924 4.120 0.009 0.000 0.248 427 V C 3.229 179.417 176.094 0.156 0.000 1.053 427 V CA 2.327 64.716 62.300 0.149 0.000 1.027 427 V CB -0.964 30.927 31.823 0.114 0.000 0.646 427 V HN 0.820 nan 8.190 nan 0.000 0.447 428 S N -0.664 115.138 115.700 0.170 0.000 2.406 428 S HA -0.190 4.285 4.470 0.009 0.000 0.228 428 S C 1.943 176.673 174.600 0.218 0.000 1.020 428 S CA 1.411 59.713 58.200 0.169 0.000 0.965 428 S CB -0.678 62.624 63.200 0.170 0.000 0.798 428 S HN 0.542 nan 8.310 nan 0.000 0.488 429 F N 2.012 122.028 119.950 0.110 0.000 2.293 429 F HA 0.134 4.665 4.527 0.008 0.000 0.300 429 F C 2.177 178.071 175.800 0.155 0.000 1.086 429 F CA 1.078 59.157 58.000 0.132 0.000 1.375 429 F CB -0.241 38.816 39.000 0.094 0.000 1.045 429 F HN 0.117 nan 8.300 nan 0.000 0.516 430 M N 0.049 119.742 119.600 0.155 0.000 2.175 430 M HA -0.151 4.334 4.480 0.009 0.000 0.264 430 M C 2.195 178.484 176.300 -0.018 0.000 1.063 430 M CA 1.391 56.723 55.300 0.053 0.000 1.119 430 M CB -1.177 31.495 32.600 0.119 0.000 1.377 430 M HN 0.060 nan 8.290 nan 0.000 0.415 431 K N -0.065 120.352 120.400 0.028 0.000 2.063 431 K HA -0.220 4.105 4.320 0.009 0.000 0.208 431 K C 1.957 178.545 176.600 -0.019 0.000 1.048 431 K CA 1.815 58.111 56.287 0.016 0.000 0.928 431 K CB -0.568 31.964 32.500 0.053 0.000 0.713 431 K HN 0.408 nan 8.250 nan 0.000 0.442 432 H N -0.166 118.822 119.070 -0.136 0.000 2.357 432 H HA 0.030 4.591 4.556 0.008 0.000 0.301 432 H C 1.691 176.856 175.328 -0.271 0.000 1.082 432 H CA 1.982 57.919 56.048 -0.185 0.000 1.342 432 H CB -0.110 29.521 29.762 -0.217 0.000 1.389 432 H HN 0.162 nan 8.280 nan 0.000 0.511 433 L N -0.150 120.787 121.223 -0.477 0.000 2.012 433 L HA -0.201 4.144 4.340 0.009 0.000 0.210 433 L C 2.311 179.027 176.870 -0.257 0.000 1.073 433 L CA 2.029 56.622 54.840 -0.411 0.000 0.748 433 L CB -0.517 41.366 42.059 -0.294 0.000 0.891 433 L HN 0.413 nan 8.230 nan 0.000 0.431 434 D N -0.329 119.968 120.400 -0.171 0.000 2.117 434 D HA -0.184 4.462 4.640 0.009 0.000 0.197 434 D C 1.940 178.171 176.300 -0.115 0.000 0.987 434 D CA 1.094 55.029 54.000 -0.109 0.000 0.829 434 D CB 0.137 40.900 40.800 -0.061 0.000 0.961 434 D HN 0.182 nan 8.370 nan 0.000 0.460 435 N N 0.508 119.128 118.700 -0.134 0.000 2.084 435 N HA -0.135 4.610 4.740 0.009 0.000 0.190 435 N C 1.582 177.011 175.510 -0.134 0.000 1.030 435 N CA 0.868 53.857 53.050 -0.102 0.000 0.849 435 N CB -0.276 38.174 38.487 -0.062 0.000 1.012 435 N HN 0.325 nan 8.380 nan 0.000 0.423 436 E N 0.595 120.638 120.200 -0.262 0.000 2.208 436 E HA -0.135 4.220 4.350 0.009 0.000 0.193 436 E C 1.855 178.362 176.600 -0.154 0.000 0.988 436 E CA 0.450 56.700 56.400 -0.250 0.000 0.828 436 E CB -0.060 29.386 29.700 -0.423 0.000 0.763 436 E HN 0.327 nan 8.360 nan 0.000 0.478 437 Q N 1.618 121.334 119.800 -0.139 0.000 2.050 437 Q HA -0.135 4.210 4.340 0.009 0.000 0.202 437 Q C 1.832 177.790 176.000 -0.070 0.000 0.980 437 Q CA 1.764 57.514 55.803 -0.089 0.000 0.840 437 Q CB 0.005 28.698 28.738 -0.074 0.000 0.898 437 Q HN 0.125 nan 8.270 nan 0.000 0.424 438 K N -0.650 119.711 120.400 -0.065 0.000 2.025 438 K HA -0.052 4.273 4.320 0.009 0.000 0.207 438 K C 2.048 178.623 176.600 -0.042 0.000 1.049 438 K CA 1.191 57.450 56.287 -0.047 0.000 0.933 438 K CB -0.252 32.226 32.500 -0.037 0.000 0.714 438 K HN 0.257 nan 8.250 nan 0.000 0.438 439 A N 1.111 123.905 122.820 -0.042 0.000 1.929 439 A HA -0.059 4.266 4.320 0.009 0.000 0.216 439 A C 1.822 179.386 177.584 -0.034 0.000 1.176 439 A CA 1.156 53.179 52.037 -0.023 0.000 0.628 439 A CB 0.007 19.011 19.000 0.007 0.000 0.816 439 A HN 0.167 nan 8.150 nan 0.000 0.444 440 R N -2.895 117.572 120.500 -0.055 0.000 2.544 440 R HA 0.242 4.587 4.340 0.009 0.000 0.303 440 R C 0.831 177.094 176.300 -0.060 0.000 0.939 440 R CA 0.556 56.624 56.100 -0.053 0.000 1.102 440 R CB 0.758 31.022 30.300 -0.061 0.000 1.440 440 R HN 0.701 nan 8.270 nan 0.000 0.532 441 G N 0.968 109.727 108.800 -0.069 0.000 2.147 441 G HA2 -0.185 3.780 3.960 0.009 0.000 0.244 441 G HA3 -0.185 3.780 3.960 0.009 0.000 0.244 441 G C 0.191 175.060 174.900 -0.051 0.000 1.005 441 G CA 0.130 45.182 45.100 -0.080 0.000 0.713 441 G HN 0.718 nan 8.290 nan 0.000 0.515 442 G N -2.434 106.350 108.800 -0.027 0.000 2.337 442 G HA2 0.542 4.507 3.960 0.009 0.000 0.298 442 G HA3 0.542 4.507 3.960 0.009 0.000 0.298 442 G C -0.896 174.018 174.900 0.023 0.000 1.335 442 G CA 0.325 45.443 45.100 0.031 0.000 0.875 442 G HN 1.879 nan 8.290 nan 0.000 0.579 443 C N 1.987 121.326 119.300 0.065 0.000 2.705 443 C HA 0.743 5.208 4.460 0.009 0.000 0.369 443 C C -2.545 172.431 174.990 -0.024 0.000 1.069 443 C CA -1.224 57.787 59.018 -0.011 0.000 1.260 443 C CB 1.275 28.954 27.740 -0.102 0.000 1.764 443 C HN 0.687 nan 8.230 nan 0.000 0.469 444 P HA 0.448 nan 4.420 nan 0.000 0.271 444 P C -0.717 176.491 177.300 -0.155 0.000 1.220 444 P CA 0.482 63.239 63.100 -0.571 0.000 0.768 444 P CB 1.181 32.285 31.700 -0.993 0.000 0.848 445 A N 2.444 125.239 122.820 -0.043 0.000 2.547 445 A HA 0.420 4.745 4.320 0.009 0.000 0.297 445 A C -1.239 176.402 177.584 0.095 0.000 1.056 445 A CA -0.556 51.541 52.037 0.099 0.000 0.688 445 A CB 1.312 20.495 19.000 0.306 0.000 1.282 445 A HN 0.432 nan 8.150 nan 0.000 0.400 446 D N 1.752 122.196 120.400 0.073 0.000 2.443 446 D HA 0.163 4.808 4.640 0.009 0.000 0.221 446 D C 0.750 177.174 176.300 0.207 0.000 1.097 446 D CA -0.422 53.647 54.000 0.115 0.000 0.865 446 D CB 0.431 41.235 40.800 0.008 0.000 1.034 446 D HN 0.597 nan 8.370 nan 0.000 0.511 447 W N 4.259 125.601 121.300 0.069 0.000 2.338 447 W HA -0.230 4.436 4.660 0.009 0.000 0.304 447 W C 1.864 178.418 176.519 0.058 0.000 1.212 447 W CA 1.997 59.370 57.345 0.046 0.000 1.264 447 W CB 0.101 29.566 29.460 0.008 0.000 1.142 447 W HN 0.549 nan 8.180 nan 0.000 0.512 448 A N -1.339 121.737 122.820 0.426 0.000 2.067 448 A HA -0.160 4.165 4.320 0.009 0.000 0.219 448 A C 1.431 179.065 177.584 0.084 0.000 1.158 448 A CA 1.466 53.679 52.037 0.294 0.000 0.661 448 A CB -1.163 18.044 19.000 0.346 0.000 0.801 448 A HN 0.524 nan 8.150 nan 0.000 0.452 449 W N -0.890 120.363 121.300 -0.079 0.000 2.704 449 W HA 0.205 4.870 4.660 0.008 0.000 0.266 449 W C 1.849 178.245 176.519 -0.205 0.000 1.266 449 W CA -0.095 57.183 57.345 -0.113 0.000 1.377 449 W CB -0.002 29.417 29.460 -0.068 0.000 1.082 449 W HN 0.129 nan 8.180 nan 0.000 0.608 450 I N -0.157 120.359 120.570 -0.089 0.000 2.286 450 I HA -0.079 4.097 4.170 0.009 0.000 0.245 450 I C 0.658 176.563 176.117 -0.354 0.000 1.104 450 I CA 0.808 61.926 61.300 -0.303 0.000 1.397 450 I CB -1.448 36.292 38.000 -0.434 0.000 1.072 450 I HN -0.424 nan 8.210 nan 0.000 0.417 451 V N 4.514 124.128 119.914 -0.501 0.000 2.485 451 V HA 0.043 4.168 4.120 0.009 0.000 0.287 451 V C -1.844 174.069 176.094 -0.302 0.000 1.022 451 V CA -0.909 61.096 62.300 -0.491 0.000 1.067 451 V CB -0.061 31.230 31.823 -0.886 0.000 0.967 451 V HN 0.153 nan 8.190 nan 0.000 0.479 452 P HA 0.201 nan 4.420 nan 0.000 0.272 452 P C -1.988 175.185 177.300 -0.212 0.000 1.230 452 P CA -1.544 61.433 63.100 -0.205 0.000 0.788 452 P CB 0.051 31.641 31.700 -0.184 0.000 0.949 453 P HA 0.071 nan 4.420 nan 0.000 0.245 453 P C 0.204 177.389 177.300 -0.193 0.000 1.206 453 P CA 0.784 63.764 63.100 -0.200 0.000 0.781 453 P CB 0.154 31.729 31.700 -0.209 0.000 0.994 454 I N -5.726 114.690 120.570 -0.257 0.000 2.740 454 I HA 0.494 4.669 4.170 0.009 0.000 0.303 454 I C 0.207 176.211 176.117 -0.188 0.000 1.044 454 I CA -1.164 60.003 61.300 -0.221 0.000 1.064 454 I CB 1.848 39.695 38.000 -0.255 0.000 1.249 454 I HN -0.390 nan 8.210 nan 0.000 0.433 455 S N 2.253 117.896 115.700 -0.096 0.000 3.561 455 S HA -0.196 4.279 4.470 0.009 0.000 0.318 455 S C 1.429 175.999 174.600 -0.049 0.000 1.181 455 S CA 0.837 59.020 58.200 -0.027 0.000 0.916 455 S CB -1.668 61.593 63.200 0.102 0.000 0.966 455 S HN 1.262 nan 8.310 nan 0.000 0.550 456 G N 2.213 110.956 108.800 -0.094 0.000 2.681 456 G HA2 -0.355 3.610 3.960 0.009 0.000 0.220 456 G HA3 -0.355 3.610 3.960 0.009 0.000 0.220 456 G C 1.429 176.216 174.900 -0.189 0.000 1.210 456 G CA 1.737 46.793 45.100 -0.073 0.000 0.783 456 G HN 1.366 nan 8.290 nan 0.000 0.609 457 S N -0.197 115.113 115.700 -0.649 0.000 2.603 457 S HA 0.150 4.625 4.470 0.009 0.000 0.229 457 S C 1.887 176.396 174.600 -0.150 0.000 0.972 457 S CA 0.597 58.232 58.200 -0.943 0.000 0.935 457 S CB -0.000 62.367 63.200 -1.387 0.000 0.769 457 S HN 0.062 nan 8.310 nan 0.000 0.536 458 L N 2.368 123.566 121.223 -0.040 0.000 2.554 458 L HA 0.269 4.614 4.340 0.009 0.000 0.226 458 L C 1.317 178.305 176.870 0.195 0.000 1.137 458 L CA 0.652 55.557 54.840 0.109 0.000 0.863 458 L CB -0.834 41.315 42.059 0.150 0.000 0.985 458 L HN 0.601 nan 8.230 nan 0.000 0.451 459 T N -4.356 110.299 114.554 0.168 0.000 2.895 459 T HA 0.387 4.742 4.350 0.009 0.000 0.283 459 T C -1.790 173.071 174.700 0.267 0.000 1.014 459 T CA -1.940 60.276 62.100 0.194 0.000 1.037 459 T CB 2.027 70.956 68.868 0.101 0.000 1.006 459 T HN -0.162 nan 8.240 nan 0.000 0.468 460 P HA -0.058 nan 4.420 nan 0.000 0.222 460 P C 1.768 179.277 177.300 0.348 0.000 1.147 460 P CA 0.809 64.106 63.100 0.329 0.000 0.790 460 P CB -0.351 31.487 31.700 0.230 0.000 0.780 461 V N -3.990 116.075 119.914 0.251 0.000 2.759 461 V HA -0.163 3.962 4.120 0.009 0.000 0.256 461 V C 2.300 178.502 176.094 0.179 0.000 1.080 461 V CA 1.030 63.450 62.300 0.200 0.000 1.101 461 V CB -2.184 29.686 31.823 0.077 0.000 0.698 461 V HN -0.117 nan 8.190 nan 0.000 0.477 462 F N 1.802 121.746 119.950 -0.010 0.000 2.202 462 F HA -0.158 4.374 4.527 0.008 0.000 0.301 462 F C 2.376 178.281 175.800 0.175 0.000 1.082 462 F CA 2.160 60.151 58.000 -0.014 0.000 1.313 462 F CB -0.219 38.640 39.000 -0.235 0.000 1.024 462 F HN 0.295 nan 8.300 nan 0.000 0.495 463 H N -1.195 118.188 119.070 0.522 0.000 2.539 463 H HA 0.136 4.697 4.556 0.008 0.000 0.269 463 H C 0.232 175.801 175.328 0.402 0.000 0.980 463 H CA 0.136 56.449 56.048 0.441 0.000 1.152 463 H CB -0.043 29.969 29.762 0.416 0.000 1.407 463 H HN 0.226 nan 8.280 nan 0.000 0.564 464 Q N 2.047 122.126 119.800 0.466 0.000 2.340 464 Q HA 0.156 4.501 4.340 0.009 0.000 0.259 464 Q C -0.561 175.675 176.000 0.394 0.000 0.964 464 Q CA -0.392 55.641 55.803 0.382 0.000 0.900 464 Q CB 0.672 29.607 28.738 0.329 0.000 1.228 464 Q HN 0.227 nan 8.270 nan 0.000 0.449 465 E N 3.316 123.695 120.200 0.299 0.000 2.415 465 E HA 0.171 4.526 4.350 0.009 0.000 0.262 465 E C -0.486 176.252 176.600 0.231 0.000 1.038 465 E CA 0.505 57.032 56.400 0.212 0.000 0.921 465 E CB 0.693 30.499 29.700 0.176 0.000 0.950 465 E HN 0.592 nan 8.360 nan 0.000 0.438 466 M N 1.724 121.459 119.600 0.225 0.000 2.446 466 M HA 0.333 4.818 4.480 0.009 0.000 0.294 466 M C -1.244 175.170 176.300 0.190 0.000 1.158 466 M CA -0.939 54.507 55.300 0.243 0.000 0.899 466 M CB 2.338 35.142 32.600 0.340 0.000 1.687 466 M HN 0.155 nan 8.290 nan 0.000 0.455 467 V N 1.947 121.982 119.914 0.202 0.000 2.435 467 V HA 0.431 4.556 4.120 0.009 0.000 0.290 467 V C -0.480 175.745 176.094 0.217 0.000 1.030 467 V CA -0.688 61.760 62.300 0.246 0.000 0.881 467 V CB 1.597 33.625 31.823 0.342 0.000 0.983 467 V HN 0.886 nan 8.190 nan 0.000 0.445 468 N N 3.360 122.181 118.700 0.202 0.000 2.372 468 N HA 0.672 5.417 4.740 0.009 0.000 0.285 468 N C -1.746 173.862 175.510 0.163 0.000 1.008 468 N CA -0.411 52.671 53.050 0.053 0.000 0.880 468 N CB 1.803 40.322 38.487 0.052 0.000 1.239 468 N HN 0.744 nan 8.380 nan 0.000 0.484 469 Y N 0.908 121.232 120.300 0.039 0.000 2.656 469 Y HA 0.498 5.053 4.550 0.008 0.000 0.334 469 Y C -1.318 174.594 175.900 0.019 0.000 1.179 469 Y CA -1.139 56.978 58.100 0.029 0.000 1.050 469 Y CB 0.670 39.152 38.460 0.036 0.000 1.308 469 Y HN 0.187 nan 8.280 nan 0.000 0.456 470 I N 3.633 124.303 120.570 0.167 0.000 2.304 470 I HA 0.342 4.517 4.170 0.009 0.000 0.291 470 I C -0.609 175.584 176.117 0.126 0.000 1.018 470 I CA -0.272 61.074 61.300 0.076 0.000 1.260 470 I CB 0.655 38.690 38.000 0.059 0.000 1.390 470 I HN 0.421 nan 8.210 nan 0.000 0.475 471 L N 5.082 126.347 121.223 0.070 0.000 2.334 471 L HA 0.554 4.899 4.340 0.009 0.000 0.272 471 L C 0.122 177.004 176.870 0.019 0.000 1.020 471 L CA -0.519 54.367 54.840 0.077 0.000 0.812 471 L CB 1.914 44.015 42.059 0.071 0.000 1.264 471 L HN 0.497 nan 8.230 nan 0.000 0.439 472 S N 1.468 117.188 115.700 0.034 0.000 2.503 472 S HA 0.610 5.085 4.470 0.009 0.000 0.301 472 S C -2.567 172.057 174.600 0.040 0.000 1.087 472 S CA -1.476 56.733 58.200 0.014 0.000 1.042 472 S CB 1.804 65.029 63.200 0.042 0.000 1.043 472 S HN 0.226 nan 8.310 nan 0.000 0.489 473 P HA 0.344 nan 4.420 nan 0.000 0.267 473 P C -1.368 175.814 177.300 -0.197 0.000 1.200 473 P CA 0.007 63.028 63.100 -0.132 0.000 0.772 473 P CB 0.521 32.096 31.700 -0.209 0.000 0.855 474 A N 2.052 124.729 122.820 -0.239 0.000 2.539 474 A HA 0.686 5.011 4.320 0.009 0.000 0.296 474 A C -1.299 176.096 177.584 -0.315 0.000 1.073 474 A CA -0.490 51.414 52.037 -0.222 0.000 0.700 474 A CB 0.760 19.715 19.000 -0.076 0.000 1.296 474 A HN 0.285 nan 8.150 nan 0.000 0.405 475 F N 0.914 120.837 119.950 -0.046 0.000 2.384 475 F HA 0.644 5.176 4.527 0.007 0.000 0.338 475 F C 1.094 176.904 175.800 0.017 0.000 1.103 475 F CA 0.301 58.292 58.000 -0.014 0.000 1.157 475 F CB 1.268 40.236 39.000 -0.055 0.000 1.167 475 F HN 0.495 nan 8.300 nan 0.000 0.529 476 R N 1.668 122.314 120.500 0.243 0.000 2.628 476 R HA 0.235 4.580 4.340 0.009 0.000 0.288 476 R C -1.409 174.997 176.300 0.177 0.000 0.980 476 R CA -1.174 55.023 56.100 0.162 0.000 0.891 476 R CB 2.034 32.392 30.300 0.097 0.000 1.188 476 R HN 0.638 nan 8.270 nan 0.000 0.450 477 Y N 3.367 123.692 120.300 0.042 0.000 2.597 477 Y HA -0.058 4.497 4.550 0.008 0.000 0.336 477 Y C -0.188 175.714 175.900 0.003 0.000 1.216 477 Y CA 0.672 58.783 58.100 0.019 0.000 1.463 477 Y CB 0.653 39.110 38.460 -0.005 0.000 1.303 477 Y HN 0.459 nan 8.280 nan 0.000 0.576 478 Q N 7.316 126.775 119.800 -0.569 0.000 2.372 478 Q HA 0.573 4.918 4.340 0.009 0.000 0.273 478 Q C -3.039 172.541 176.000 -0.700 0.000 1.078 478 Q CA -2.514 53.037 55.803 -0.420 0.000 0.806 478 Q CB 2.364 30.970 28.738 -0.220 0.000 1.332 478 Q HN 0.394 nan 8.270 nan 0.000 0.435 479 P HA 0.014 nan 4.420 nan 0.000 0.271 479 P C -0.638 176.359 177.300 -0.506 0.000 1.216 479 P CA -0.051 62.822 63.100 -0.379 0.000 0.776 479 P CB 0.498 32.075 31.700 -0.205 0.000 0.881 480 D N 4.325 124.333 120.400 -0.654 0.000 2.730 480 D HA -0.083 4.562 4.640 0.009 0.000 0.225 480 D C -1.220 174.502 176.300 -0.963 0.000 1.107 480 D CA -0.090 53.283 54.000 -1.046 0.000 0.837 480 D CB -0.054 39.712 40.800 -1.723 0.000 1.171 480 D HN 0.319 nan 8.370 nan 0.000 0.498 481 P HA 0.035 nan 4.420 nan 0.000 0.241 481 P C -0.008 176.923 177.300 -0.614 0.000 1.191 481 P CA 0.317 63.008 63.100 -0.680 0.000 0.771 481 P CB 0.048 31.297 31.700 -0.752 0.000 0.929 482 W N 0.000 120.890 121.300 -0.684 0.000 2.388 482 W HA 0.000 4.665 4.660 0.008 0.000 0.303 482 W CA 0.000 57.066 57.345 -0.466 0.000 1.226 482 W CB 0.000 29.177 29.460 -0.471 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535