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 3i6u_1_B DATA FIRST_RESID 89 DATA SEQUENCE TPAPWARLWA LQDGFANLEC VNDNYWFGRD KSCEYCFDEP LLKRTDKYRT DATA SEQUENCE YSKKHFRIFR EVGPKNSYIA YIEDHSGNGT FVNTELVGKG KRRPLNNNSE DATA SEQUENCE IALSLSRNKV FVFFDLTVDD QSVYPKALRD EYIMSKTLGS GACGEVKLAF DATA SEQUENCE ERKTCKKVAI RIISKRKFAI GXXXXXXXXL NVETEIEILK KLNHPCIIKI DATA SEQUENCE KNFFDAEDYY IVLELMEGGE LFDKVVGNKR LKEATCKLYF YQMLLAVQYL DATA SEQUENCE HENGIIHRDL KPENVLLSSQ EEDCLIKITD FXXXXXXXXX XXXXXXXXXP DATA SEQUENCE TYLAPEVLVX XXXXXXNRAV DCWSLGVILF ICLSGYPPFS EXXXXVSLKD DATA SEQUENCE QITSGKYNFI PEVWAEVSEK ALDLVKKLLV VDPKARFTTE EALRHPWLQD DATA SEQUENCE EDMKRKFQDL LSE 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 89 T HA 0.000 nan 4.350 nan 0.000 0.228 89 T C 0.000 174.718 174.700 0.030 0.000 1.109 89 T CA 0.000 62.115 62.100 0.025 0.000 1.349 89 T CB 0.000 68.882 68.868 0.023 0.000 0.612 90 P HA 0.777 nan 4.420 nan 0.000 0.282 90 P C -0.468 176.865 177.300 0.055 0.000 1.249 90 P CA -0.295 62.835 63.100 0.050 0.000 0.806 90 P CB 1.078 32.821 31.700 0.072 0.000 0.984 91 A N 3.429 126.279 122.820 0.050 0.000 2.371 91 A HA 0.501 4.820 4.320 -0.001 0.000 0.257 91 A C -1.997 175.633 177.584 0.076 0.000 1.089 91 A CA -1.065 50.999 52.037 0.045 0.000 0.794 91 A CB -0.791 18.229 19.000 0.032 0.000 1.029 91 A HN 0.522 nan 8.150 nan 0.000 0.488 92 P HA 0.058 nan 4.420 nan 0.000 0.276 92 P C 0.321 177.634 177.300 0.022 0.000 1.230 92 P CA -0.181 62.903 63.100 -0.027 0.000 0.776 92 P CB 0.489 32.124 31.700 -0.108 0.000 0.888 93 W N 1.849 123.150 121.300 0.002 0.000 3.278 93 W HA 0.611 5.271 4.660 -0.001 0.000 0.308 93 W C -0.698 175.822 176.519 0.003 0.000 1.253 93 W CA -0.300 57.043 57.345 -0.004 0.000 1.759 93 W CB -0.269 29.188 29.460 -0.004 0.000 1.093 93 W HN 0.363 nan 8.180 nan 0.000 0.648 94 A N 1.340 123.913 122.820 -0.413 0.000 2.594 94 A HA 0.682 5.002 4.320 -0.001 0.000 0.296 94 A C -1.258 176.082 177.584 -0.406 0.000 1.061 94 A CA -0.973 50.795 52.037 -0.447 0.000 0.689 94 A CB 1.238 19.925 19.000 -0.522 0.000 1.280 94 A HN 0.133 nan 8.150 nan 0.000 0.406 95 R N 0.525 120.864 120.500 -0.269 0.000 2.460 95 R HA 0.686 5.026 4.340 -0.001 0.000 0.303 95 R C -1.337 174.930 176.300 -0.055 0.000 0.968 95 R CA -0.569 55.453 56.100 -0.130 0.000 0.889 95 R CB 1.685 32.033 30.300 0.080 0.000 1.123 95 R HN 0.622 nan 8.270 nan 0.000 0.455 96 L N 2.365 123.521 121.223 -0.112 0.000 2.307 96 L HA 0.407 4.747 4.340 -0.001 0.000 0.284 96 L C -0.773 176.109 176.870 0.020 0.000 1.023 96 L CA -0.349 54.447 54.840 -0.072 0.000 0.810 96 L CB 1.339 43.154 42.059 -0.408 0.000 1.231 96 L HN 0.416 nan 8.230 nan 0.000 0.423 97 W N 3.522 124.927 121.300 0.174 0.000 2.417 97 W HA 0.571 5.230 4.660 -0.001 0.000 0.315 97 W C -0.251 176.481 176.519 0.355 0.000 1.045 97 W CA -1.121 56.370 57.345 0.244 0.000 1.221 97 W CB 1.884 31.494 29.460 0.250 0.000 1.309 97 W HN 0.496 nan 8.180 nan 0.000 0.453 98 A N 5.607 128.657 122.820 0.383 0.000 2.492 98 A HA 0.214 4.534 4.320 -0.001 0.000 0.254 98 A C 0.537 178.300 177.584 0.299 0.000 1.091 98 A CA 0.186 52.432 52.037 0.348 0.000 0.768 98 A CB 0.564 19.771 19.000 0.346 0.000 1.028 98 A HN 0.801 nan 8.150 nan 0.000 0.498 99 L N 1.221 122.505 121.223 0.102 0.000 2.298 99 L HA 0.050 4.390 4.340 -0.001 0.000 0.209 99 L C 0.944 177.863 176.870 0.081 0.000 1.084 99 L CA 0.650 55.544 54.840 0.090 0.000 0.816 99 L CB -0.152 41.908 42.059 0.002 0.000 0.967 99 L HN 0.730 nan 8.230 nan 0.000 0.460 100 Q N 1.289 121.132 119.800 0.071 0.000 2.271 100 Q HA 0.169 4.509 4.340 -0.001 0.000 0.258 100 Q C -0.875 175.283 176.000 0.262 0.000 0.936 100 Q CA -0.853 55.052 55.803 0.171 0.000 0.909 100 Q CB 1.519 30.394 28.738 0.227 0.000 1.253 100 Q HN 0.110 nan 8.270 nan 0.000 0.440 101 D N 0.956 121.461 120.400 0.174 0.000 2.449 101 D HA 0.071 4.711 4.640 -0.001 0.000 0.236 101 D C 0.800 177.161 176.300 0.102 0.000 1.149 101 D CA 0.677 54.760 54.000 0.139 0.000 0.878 101 D CB 0.704 41.556 40.800 0.087 0.000 1.198 101 D HN 0.822 nan 8.370 nan 0.000 0.446 102 G N 0.442 109.270 108.800 0.046 0.000 2.131 102 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.223 102 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.223 102 G C -0.295 174.450 174.900 -0.259 0.000 0.990 102 G CA -0.108 44.930 45.100 -0.103 0.000 0.671 102 G HN 0.481 nan 8.290 nan 0.000 0.521 103 F N 0.454 120.462 119.950 0.096 0.000 2.569 103 F HA 0.710 5.236 4.527 -0.001 0.000 0.312 103 F C 0.404 176.348 175.800 0.240 0.000 1.109 103 F CA -0.393 57.726 58.000 0.198 0.000 0.919 103 F CB 2.175 41.249 39.000 0.123 0.000 1.211 103 F HN 0.313 nan 8.300 nan 0.000 0.446 104 A N 2.850 125.997 122.820 0.545 0.000 2.316 104 A HA 0.465 4.784 4.320 -0.001 0.000 0.284 104 A C -0.514 177.319 177.584 0.416 0.000 1.115 104 A CA -0.677 51.572 52.037 0.353 0.000 0.812 104 A CB 0.233 19.339 19.000 0.177 0.000 1.064 104 A HN 0.889 nan 8.150 nan 0.000 0.489 105 N N 0.035 118.783 118.700 0.079 0.000 2.513 105 N HA 0.358 5.098 4.740 -0.001 0.000 0.268 105 N C -0.737 174.707 175.510 -0.109 0.000 1.180 105 N CA -0.192 52.739 53.050 -0.198 0.000 0.948 105 N CB 0.718 38.804 38.487 -0.669 0.000 1.083 105 N HN 0.513 nan 8.380 nan 0.000 0.455 106 L N 1.480 122.594 121.223 -0.181 0.000 2.346 106 L HA 0.353 4.692 4.340 -0.001 0.000 0.276 106 L C -0.817 175.880 176.870 -0.288 0.000 1.006 106 L CA -0.495 54.240 54.840 -0.174 0.000 0.817 106 L CB 1.467 43.408 42.059 -0.196 0.000 1.272 106 L HN 0.515 nan 8.230 nan 0.000 0.421 107 E N 4.440 124.480 120.200 -0.267 0.000 2.102 107 E HA 0.263 4.612 4.350 -0.001 0.000 0.263 107 E C -1.080 175.305 176.600 -0.359 0.000 0.894 107 E CA -0.609 55.622 56.400 -0.283 0.000 0.746 107 E CB 1.037 30.627 29.700 -0.184 0.000 1.129 107 E HN 0.566 nan 8.360 nan 0.000 0.416 108 C N 3.351 122.308 119.300 -0.573 0.000 2.555 108 C HA 0.097 4.557 4.460 -0.001 0.000 0.385 108 C C 1.731 176.457 174.990 -0.441 0.000 1.296 108 C CA -0.339 58.218 59.018 -0.768 0.000 1.757 108 C CB -0.619 26.324 27.740 -1.328 0.000 2.445 108 C HN 0.660 nan 8.230 nan 0.000 0.571 109 V N 3.130 123.110 119.914 0.111 0.000 2.911 109 V HA 0.052 4.172 4.120 -0.001 0.000 0.237 109 V C 1.181 177.590 176.094 0.525 0.000 1.156 109 V CA 0.644 63.109 62.300 0.275 0.000 1.180 109 V CB -0.430 31.498 31.823 0.176 0.000 0.932 109 V HN 0.737 nan 8.190 nan 0.000 0.483 110 N N 1.462 120.476 118.700 0.524 0.000 2.371 110 N HA 0.024 4.763 4.740 -0.001 0.000 0.243 110 N C 0.337 176.156 175.510 0.515 0.000 1.287 110 N CA 0.069 53.297 53.050 0.298 0.000 0.911 110 N CB 0.665 39.077 38.487 -0.126 0.000 1.142 110 N HN 0.191 nan 8.380 nan 0.000 0.451 111 D N -0.401 120.149 120.400 0.250 0.000 2.317 111 D HA -0.037 4.603 4.640 -0.001 0.000 0.211 111 D C 0.037 176.516 176.300 0.299 0.000 0.966 111 D CA 1.177 55.316 54.000 0.231 0.000 0.876 111 D CB 0.182 41.048 40.800 0.109 0.000 0.927 111 D HN 0.429 nan 8.370 nan 0.000 0.519 112 N N -0.313 118.459 118.700 0.121 0.000 2.336 112 N HA 0.077 4.817 4.740 -0.001 0.000 0.290 112 N C -1.944 173.437 175.510 -0.216 0.000 1.058 112 N CA -0.278 52.825 53.050 0.087 0.000 0.865 112 N CB 1.326 39.795 38.487 -0.029 0.000 1.581 112 N HN -0.242 nan 8.380 nan 0.000 0.480 113 Y N 1.427 121.811 120.300 0.139 0.000 2.329 113 Y HA 0.380 4.930 4.550 -0.001 0.000 0.328 113 Y C -0.772 175.083 175.900 -0.076 0.000 0.992 113 Y CA -0.700 57.406 58.100 0.009 0.000 1.151 113 Y CB 1.142 39.591 38.460 -0.018 0.000 1.150 113 Y HN 0.392 nan 8.280 nan 0.000 0.450 114 W N 4.135 125.419 121.300 -0.027 0.000 2.351 114 W HA 0.551 5.211 4.660 -0.001 0.000 0.311 114 W C -1.082 175.247 176.519 -0.316 0.000 1.168 114 W CA -0.417 56.889 57.345 -0.066 0.000 1.200 114 W CB 0.708 30.113 29.460 -0.091 0.000 1.221 114 W HN 0.293 nan 8.180 nan 0.000 0.519 115 F N 2.571 122.427 119.950 -0.157 0.000 2.458 115 F HA 0.822 5.348 4.527 -0.000 0.000 0.336 115 F C 0.801 176.385 175.800 -0.360 0.000 1.114 115 F CA -0.851 56.916 58.000 -0.387 0.000 0.987 115 F CB 1.609 40.055 39.000 -0.923 0.000 1.130 115 F HN 0.418 nan 8.300 nan 0.000 0.458 116 G N 2.263 110.666 108.800 -0.661 0.000 2.313 116 G HA2 0.199 4.158 3.960 -0.001 0.000 0.296 116 G HA3 0.199 4.158 3.960 -0.001 0.000 0.296 116 G C -0.193 174.409 174.900 -0.497 0.000 1.356 116 G CA -0.984 43.826 45.100 -0.482 0.000 0.833 116 G HN 0.462 nan 8.290 nan 0.000 0.552 117 R N -0.596 119.893 120.500 -0.018 0.000 2.119 117 R HA 0.045 4.384 4.340 -0.001 0.000 0.222 117 R C 0.403 176.728 176.300 0.041 0.000 1.088 117 R CA 0.337 56.509 56.100 0.121 0.000 0.984 117 R CB -0.085 30.294 30.300 0.131 0.000 0.884 117 R HN 0.502 nan 8.270 nan 0.000 0.447 118 D N 1.378 121.768 120.400 -0.018 0.000 2.571 118 D HA -0.077 4.562 4.640 -0.001 0.000 0.231 118 D C 0.683 176.949 176.300 -0.057 0.000 1.133 118 D CA 0.652 54.623 54.000 -0.048 0.000 0.862 118 D CB 0.853 41.590 40.800 -0.105 0.000 1.179 118 D HN -0.060 nan 8.370 nan 0.000 0.474 119 K N 0.949 121.324 120.400 -0.041 0.000 2.113 119 K HA -0.171 4.148 4.320 -0.001 0.000 0.208 119 K C 1.921 178.481 176.600 -0.066 0.000 1.047 119 K CA 1.529 57.791 56.287 -0.042 0.000 0.928 119 K CB -0.019 32.462 32.500 -0.032 0.000 0.716 119 K HN 0.460 nan 8.250 nan 0.000 0.446 120 S N 0.009 115.654 115.700 -0.091 0.000 2.507 120 S HA -0.061 4.409 4.470 -0.001 0.000 0.235 120 S C 0.939 175.472 174.600 -0.113 0.000 0.988 120 S CA 0.107 58.241 58.200 -0.111 0.000 0.944 120 S CB -0.628 62.480 63.200 -0.152 0.000 0.762 120 S HN 0.164 nan 8.310 nan 0.000 0.526 121 C N 2.907 122.141 119.300 -0.110 0.000 2.653 121 C HA 0.284 4.744 4.460 -0.001 0.000 0.421 121 C C 1.799 176.763 174.990 -0.044 0.000 1.334 121 C CA -0.388 58.588 59.018 -0.069 0.000 1.885 121 C CB 0.145 27.829 27.740 -0.094 0.000 2.645 121 C HN 0.546 nan 8.230 nan 0.000 0.601 122 E N 0.367 120.569 120.200 0.003 0.000 2.204 122 E HA -0.120 4.230 4.350 -0.001 0.000 0.195 122 E C -0.096 176.512 176.600 0.013 0.000 0.990 122 E CA 1.196 57.602 56.400 0.011 0.000 0.821 122 E CB 0.001 29.710 29.700 0.014 0.000 0.750 122 E HN 0.765 nan 8.360 nan 0.000 0.477 123 Y N -0.540 119.601 120.300 -0.266 0.000 2.327 123 Y HA 0.341 4.891 4.550 -0.001 0.000 0.325 123 Y C -1.390 174.363 175.900 -0.245 0.000 0.999 123 Y CA -1.287 56.633 58.100 -0.299 0.000 1.195 123 Y CB 1.120 39.167 38.460 -0.689 0.000 1.132 123 Y HN -0.119 nan 8.280 nan 0.000 0.455 124 C N 7.828 126.973 119.300 -0.259 0.000 2.322 124 C HA 0.487 4.947 4.460 -0.001 0.000 0.324 124 C C -0.258 174.755 174.990 0.038 0.000 1.284 124 C CA -0.799 58.128 59.018 -0.152 0.000 1.606 124 C CB -0.933 26.747 27.740 -0.100 0.000 2.251 124 C HN 0.891 nan 8.230 nan 0.000 0.502 125 F N 4.803 124.907 119.950 0.257 0.000 2.679 125 F HA 0.179 4.706 4.527 0.000 0.000 0.351 125 F C 0.949 176.920 175.800 0.285 0.000 1.279 125 F CA -0.026 58.160 58.000 0.309 0.000 1.227 125 F CB 0.017 39.325 39.000 0.514 0.000 1.623 125 F HN 0.717 nan 8.300 nan 0.000 0.666 126 D N -0.497 120.033 120.400 0.217 0.000 2.448 126 D HA -0.035 4.604 4.640 -0.001 0.000 0.256 126 D C 0.532 176.814 176.300 -0.029 0.000 1.108 126 D CA 0.087 54.152 54.000 0.107 0.000 0.848 126 D CB 0.422 41.261 40.800 0.065 0.000 1.281 126 D HN 0.040 nan 8.370 nan 0.000 0.509 127 E N 1.698 121.864 120.200 -0.057 0.000 2.868 127 E HA -0.079 4.270 4.350 -0.001 0.000 0.246 127 E C -1.740 174.775 176.600 -0.142 0.000 0.962 127 E CA -0.510 55.833 56.400 -0.096 0.000 0.955 127 E CB 0.808 30.446 29.700 -0.104 0.000 0.903 127 E HN 0.272 nan 8.360 nan 0.000 0.524 128 P HA -0.179 nan 4.420 nan 0.000 0.222 128 P C 1.337 178.558 177.300 -0.131 0.000 1.142 128 P CA 0.563 63.593 63.100 -0.117 0.000 0.788 128 P CB 0.225 31.881 31.700 -0.073 0.000 0.767 129 L N -0.861 120.286 121.223 -0.128 0.000 1.988 129 L HA -0.093 4.246 4.340 -0.001 0.000 0.207 129 L C 2.072 178.837 176.870 -0.175 0.000 1.071 129 L CA 1.670 56.437 54.840 -0.122 0.000 0.744 129 L CB -1.406 40.595 42.059 -0.097 0.000 0.893 129 L HN -0.112 nan 8.230 nan 0.000 0.433 130 L N -0.575 120.500 121.223 -0.247 0.000 2.265 130 L HA -0.170 4.169 4.340 -0.001 0.000 0.215 130 L C 2.311 178.885 176.870 -0.494 0.000 1.117 130 L CA 1.598 56.239 54.840 -0.332 0.000 0.782 130 L CB -0.698 41.116 42.059 -0.408 0.000 0.914 130 L HN 0.231 nan 8.230 nan 0.000 0.441 131 K N -0.313 119.754 120.400 -0.555 0.000 2.211 131 K HA -0.143 4.177 4.320 -0.001 0.000 0.203 131 K C 1.998 178.387 176.600 -0.352 0.000 1.050 131 K CA 1.338 57.168 56.287 -0.762 0.000 0.945 131 K CB -0.045 32.190 32.500 -0.442 0.000 0.732 131 K HN 0.503 nan 8.250 nan 0.000 0.451 132 R N 0.975 121.360 120.500 -0.193 0.000 2.235 132 R HA -0.035 4.305 4.340 -0.001 0.000 0.213 132 R C 0.698 176.979 176.300 -0.032 0.000 1.059 132 R CA 0.891 56.945 56.100 -0.077 0.000 0.997 132 R CB -0.961 29.303 30.300 -0.060 0.000 0.884 132 R HN -0.008 nan 8.270 nan 0.000 0.462 133 T N -1.250 113.277 114.554 -0.044 0.000 2.932 133 T HA -0.053 4.297 4.350 -0.001 0.000 0.312 133 T C 0.650 175.398 174.700 0.079 0.000 1.071 133 T CA -0.174 61.938 62.100 0.021 0.000 1.128 133 T CB 1.495 70.382 68.868 0.032 0.000 0.984 133 T HN 0.193 nan 8.240 nan 0.000 0.549 134 D N 0.690 121.115 120.400 0.041 0.000 2.240 134 D HA -0.047 4.592 4.640 -0.001 0.000 0.206 134 D C 1.692 177.977 176.300 -0.025 0.000 0.963 134 D CA 0.526 54.541 54.000 0.025 0.000 0.863 134 D CB 0.072 40.878 40.800 0.010 0.000 0.973 134 D HN 0.676 nan 8.370 nan 0.000 0.501 135 K N -0.523 119.842 120.400 -0.058 0.000 2.365 135 K HA -0.149 4.170 4.320 -0.001 0.000 0.199 135 K C 1.915 178.190 176.600 -0.541 0.000 1.045 135 K CA 0.173 56.332 56.287 -0.214 0.000 0.962 135 K CB -0.123 32.307 32.500 -0.116 0.000 0.759 135 K HN 0.105 nan 8.250 nan 0.000 0.469 136 Y N 1.598 121.685 120.300 -0.355 0.000 2.165 136 Y HA -0.204 4.346 4.550 -0.001 0.000 0.286 136 Y C 1.398 177.186 175.900 -0.187 0.000 1.155 136 Y CA 1.631 59.590 58.100 -0.236 0.000 1.164 136 Y CB 0.097 38.551 38.460 -0.009 0.000 0.978 136 Y HN -0.044 nan 8.280 nan 0.000 0.513 137 R N -0.612 119.753 120.500 -0.224 0.000 2.323 137 R HA 0.000 4.340 4.340 -0.001 0.000 0.198 137 R C 1.359 177.561 176.300 -0.163 0.000 0.988 137 R CA 1.161 57.139 56.100 -0.204 0.000 1.041 137 R CB -0.442 29.822 30.300 -0.060 0.000 0.926 137 R HN 0.369 nan 8.270 nan 0.000 0.476 138 T N -0.697 113.690 114.554 -0.278 0.000 3.067 138 T HA 0.047 4.397 4.350 -0.001 0.000 0.257 138 T C 0.515 175.255 174.700 0.066 0.000 1.105 138 T CA 0.431 62.445 62.100 -0.142 0.000 1.104 138 T CB -0.052 68.704 68.868 -0.187 0.000 0.925 138 T HN 0.178 nan 8.240 nan 0.000 0.498 139 Y N 1.863 122.271 120.300 0.179 0.000 2.301 139 Y HA 0.442 4.991 4.550 -0.001 0.000 0.325 139 Y C 0.906 177.028 175.900 0.371 0.000 1.203 139 Y CA -1.308 57.016 58.100 0.374 0.000 1.255 139 Y CB 0.674 39.329 38.460 0.324 0.000 1.232 139 Y HN -0.062 nan 8.280 nan 0.000 0.501 140 S N 2.288 118.448 115.700 0.767 0.000 2.617 140 S HA 0.080 4.549 4.470 -0.001 0.000 0.269 140 S C 1.105 175.882 174.600 0.295 0.000 1.292 140 S CA -1.006 57.421 58.200 0.378 0.000 1.010 140 S CB 1.141 64.481 63.200 0.234 0.000 0.944 140 S HN 0.610 nan 8.310 nan 0.000 0.536 141 K N 1.140 121.625 120.400 0.142 0.000 2.034 141 K HA -0.091 4.229 4.320 -0.001 0.000 0.214 141 K C 0.307 176.932 176.600 0.042 0.000 1.051 141 K CA 1.550 57.874 56.287 0.061 0.000 0.931 141 K CB -0.170 32.332 32.500 0.004 0.000 0.715 141 K HN 0.321 nan 8.250 nan 0.000 0.446 142 K N 0.058 120.491 120.400 0.054 0.000 2.527 142 K HA 0.101 4.421 4.320 -0.001 0.000 0.240 142 K C 0.112 176.892 176.600 0.299 0.000 0.989 142 K CA -0.109 56.206 56.287 0.047 0.000 0.985 142 K CB 1.098 33.451 32.500 -0.245 0.000 1.221 142 K HN 0.077 nan 8.250 nan 0.000 0.458 143 H N 2.416 121.691 119.070 0.342 0.000 2.306 143 H HA 0.225 4.781 4.556 -0.001 0.000 0.307 143 H C -0.126 175.584 175.328 0.637 0.000 1.061 143 H CA 1.598 57.937 56.048 0.486 0.000 1.359 143 H CB 0.352 30.477 29.762 0.605 0.000 1.407 143 H HN 0.439 nan 8.280 nan 0.000 0.517 144 F N -0.971 119.385 119.950 0.677 0.000 2.713 144 F HA 0.471 4.998 4.527 -0.000 0.000 0.311 144 F C -1.670 174.399 175.800 0.447 0.000 1.141 144 F CA -1.449 56.850 58.000 0.499 0.000 0.939 144 F CB 1.156 40.357 39.000 0.335 0.000 1.325 144 F HN 0.005 nan 8.300 nan 0.000 0.453 145 R N 2.128 122.803 120.500 0.291 0.000 2.750 145 R HA 0.862 5.202 4.340 -0.001 0.000 0.281 145 R C -2.016 174.528 176.300 0.407 0.000 0.972 145 R CA -0.886 55.241 56.100 0.046 0.000 0.912 145 R CB 2.388 32.184 30.300 -0.841 0.000 1.187 145 R HN 0.844 nan 8.270 nan 0.000 0.464 146 I N 3.205 124.069 120.570 0.489 0.000 2.530 146 I HA 0.578 4.747 4.170 -0.001 0.000 0.297 146 I C -0.835 175.667 176.117 0.642 0.000 1.011 146 I CA -0.972 60.606 61.300 0.464 0.000 1.107 146 I CB 1.617 39.854 38.000 0.395 0.000 1.285 146 I HN 0.742 nan 8.210 nan 0.000 0.436 147 F N 3.068 123.236 119.950 0.363 0.000 2.713 147 F HA 0.657 5.184 4.527 -0.001 0.000 0.311 147 F C -0.951 174.965 175.800 0.193 0.000 1.141 147 F CA -1.183 57.014 58.000 0.327 0.000 0.939 147 F CB 1.153 40.223 39.000 0.117 0.000 1.325 147 F HN 0.210 nan 8.300 nan 0.000 0.453 148 R N 0.694 121.226 120.500 0.053 0.000 2.549 148 R HA 0.714 5.053 4.340 -0.001 0.000 0.259 148 R C -1.197 175.180 176.300 0.128 0.000 1.095 148 R CA -0.850 55.139 56.100 -0.184 0.000 1.148 148 R CB 1.584 31.608 30.300 -0.460 0.000 1.181 148 R HN 0.878 nan 8.270 nan 0.000 0.571 149 E N -0.249 119.990 120.200 0.065 0.000 2.388 149 E HA 0.080 4.429 4.350 -0.001 0.000 0.282 149 E C -1.705 174.743 176.600 -0.252 0.000 1.026 149 E CA -0.525 55.880 56.400 0.008 0.000 0.820 149 E CB 2.394 32.172 29.700 0.131 0.000 1.226 149 E HN 0.234 nan 8.360 nan 0.000 0.432 150 V N 2.939 122.614 119.914 -0.398 0.000 2.540 150 V HA 0.362 4.482 4.120 -0.001 0.000 0.297 150 V C 0.394 176.318 176.094 -0.284 0.000 1.024 150 V CA 1.037 62.991 62.300 -0.577 0.000 1.105 150 V CB 0.377 31.945 31.823 -0.426 0.000 0.938 150 V HN 0.668 nan 8.190 nan 0.000 0.482 151 G N 6.864 115.505 108.800 -0.264 0.000 2.467 151 G HA2 0.374 4.334 3.960 -0.001 0.000 0.257 151 G HA3 0.374 4.334 3.960 -0.001 0.000 0.257 151 G C -1.607 173.240 174.900 -0.089 0.000 1.227 151 G CA -0.919 44.115 45.100 -0.111 0.000 0.835 151 G HN 0.684 nan 8.290 nan 0.000 0.556 152 P HA -0.105 nan 4.420 nan 0.000 0.219 152 P C 0.859 178.134 177.300 -0.041 0.000 1.144 152 P CA 1.178 64.253 63.100 -0.040 0.000 0.806 152 P CB 0.293 31.979 31.700 -0.023 0.000 0.771 153 K N -0.669 119.707 120.400 -0.040 0.000 3.082 153 K HA 0.228 4.548 4.320 -0.001 0.000 0.203 153 K C 0.097 176.674 176.600 -0.037 0.000 1.177 153 K CA -0.456 55.809 56.287 -0.035 0.000 1.041 153 K CB -1.478 31.006 32.500 -0.026 0.000 1.312 153 K HN -0.228 nan 8.250 nan 0.000 0.526 154 N N -0.507 118.161 118.700 -0.054 0.000 2.653 154 N HA -0.271 4.469 4.740 -0.001 0.000 0.248 154 N C -0.527 174.959 175.510 -0.040 0.000 1.154 154 N CA 1.311 54.326 53.050 -0.058 0.000 0.780 154 N CB -0.707 37.765 38.487 -0.024 0.000 1.155 154 N HN 0.533 nan 8.380 nan 0.000 0.570 155 S N -1.538 114.137 115.700 -0.042 0.000 2.596 155 S HA 0.488 4.958 4.470 -0.001 0.000 0.262 155 S C -0.122 174.458 174.600 -0.034 0.000 1.218 155 S CA -0.246 57.973 58.200 0.032 0.000 0.998 155 S CB 0.632 63.843 63.200 0.018 0.000 1.060 155 S HN 0.212 nan 8.310 nan 0.000 0.552 156 Y N -0.717 119.553 120.300 -0.050 0.000 2.421 156 Y HA 0.600 5.149 4.550 -0.001 0.000 0.339 156 Y C -0.632 175.217 175.900 -0.084 0.000 0.996 156 Y CA -0.790 57.262 58.100 -0.081 0.000 1.046 156 Y CB 1.440 39.820 38.460 -0.133 0.000 1.226 156 Y HN 0.466 nan 8.280 nan 0.000 0.445 157 I N 3.035 123.606 120.570 0.002 0.000 2.436 157 I HA 0.663 4.832 4.170 -0.001 0.000 0.289 157 I C -0.351 175.624 176.117 -0.237 0.000 1.010 157 I CA -0.920 60.295 61.300 -0.143 0.000 1.098 157 I CB 1.843 39.698 38.000 -0.243 0.000 1.266 157 I HN 0.693 nan 8.210 nan 0.000 0.434 158 A N 6.370 129.042 122.820 -0.246 0.000 2.320 158 A HA 0.697 5.016 4.320 -0.001 0.000 0.287 158 A C -1.279 175.985 177.584 -0.533 0.000 1.181 158 A CA -0.031 51.892 52.037 -0.190 0.000 0.831 158 A CB 0.056 19.187 19.000 0.219 0.000 1.102 158 A HN 0.578 nan 8.150 nan 0.000 0.513 159 Y N 0.968 120.913 120.300 -0.592 0.000 2.509 159 Y HA 0.637 5.187 4.550 -0.001 0.000 0.341 159 Y C 0.066 175.635 175.900 -0.552 0.000 1.038 159 Y CA -0.826 56.875 58.100 -0.664 0.000 1.089 159 Y CB 1.817 39.725 38.460 -0.920 0.000 1.241 159 Y HN 0.651 nan 8.280 nan 0.000 0.468 160 I N 1.557 122.038 120.570 -0.148 0.000 2.493 160 I HA 0.440 4.610 4.170 -0.001 0.000 0.298 160 I C -1.081 175.105 176.117 0.115 0.000 0.998 160 I CA -0.602 60.689 61.300 -0.015 0.000 1.137 160 I CB 1.608 39.523 38.000 -0.141 0.000 1.310 160 I HN 0.759 nan 8.210 nan 0.000 0.445 161 E N 5.361 125.704 120.200 0.238 0.000 2.244 161 E HA 0.198 4.548 4.350 -0.001 0.000 0.260 161 E C -1.631 175.056 176.600 0.145 0.000 0.884 161 E CA -0.734 55.765 56.400 0.164 0.000 0.777 161 E CB 1.164 31.001 29.700 0.228 0.000 1.197 161 E HN 0.493 nan 8.360 nan 0.000 0.416 162 D N 2.310 122.709 120.400 -0.003 0.000 2.264 162 D HA 0.108 4.748 4.640 -0.001 0.000 0.250 162 D C -0.178 176.048 176.300 -0.125 0.000 1.113 162 D CA 0.111 54.131 54.000 0.034 0.000 0.871 162 D CB 0.658 41.422 40.800 -0.059 0.000 1.167 162 D HN 0.585 nan 8.370 nan 0.000 0.447 163 H N 1.337 120.525 119.070 0.197 0.000 2.916 163 H HA 0.133 4.689 4.556 -0.001 0.000 0.262 163 H C 0.416 175.784 175.328 0.067 0.000 1.178 163 H CA -0.155 56.000 56.048 0.179 0.000 1.090 163 H CB 0.508 30.487 29.762 0.362 0.000 1.657 163 H HN 0.414 nan 8.280 nan 0.000 0.601 164 S N -0.695 115.006 115.700 0.003 0.000 2.661 164 S HA 0.336 4.806 4.470 -0.001 0.000 0.265 164 S C 1.489 176.042 174.600 -0.079 0.000 1.225 164 S CA 0.069 58.146 58.200 -0.206 0.000 0.986 164 S CB 1.778 64.496 63.200 -0.803 0.000 1.008 164 S HN 0.245 nan 8.310 nan 0.000 0.565 165 G N -0.272 108.500 108.800 -0.047 0.000 2.748 165 G HA2 0.084 4.043 3.960 -0.001 0.000 0.204 165 G HA3 0.084 4.043 3.960 -0.001 0.000 0.204 165 G C 0.769 175.684 174.900 0.025 0.000 1.095 165 G CA -0.325 44.777 45.100 0.004 0.000 0.775 165 G HN 0.610 nan 8.290 nan 0.000 0.531 166 N N 0.941 119.680 118.700 0.066 0.000 2.280 166 N HA 0.289 5.029 4.740 -0.001 0.000 0.192 166 N C 0.850 176.454 175.510 0.157 0.000 1.109 166 N CA 0.856 53.990 53.050 0.139 0.000 0.855 166 N CB 0.972 39.584 38.487 0.208 0.000 0.974 166 N HN 0.482 nan 8.380 nan 0.000 0.482 167 G N -0.278 108.536 108.800 0.024 0.000 2.784 167 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.686 167 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.686 167 G C -0.948 173.933 174.900 -0.032 0.000 1.156 167 G CA -0.877 44.123 45.100 -0.167 0.000 0.757 167 G HN 0.037 nan 8.290 nan 0.000 0.642 168 T N 2.109 116.543 114.554 -0.200 0.000 2.772 168 T HA 0.614 4.963 4.350 -0.001 0.000 0.288 168 T C -0.304 174.202 174.700 -0.323 0.000 0.994 168 T CA -0.152 61.889 62.100 -0.098 0.000 0.951 168 T CB 0.605 69.431 68.868 -0.070 0.000 0.933 168 T HN 0.459 nan 8.240 nan 0.000 0.447 169 F N 1.971 121.878 119.950 -0.071 0.000 2.421 169 F HA 0.591 5.118 4.527 0.001 0.000 0.337 169 F C 0.183 175.901 175.800 -0.138 0.000 1.105 169 F CA -1.016 56.935 58.000 -0.082 0.000 1.049 169 F CB 1.327 40.296 39.000 -0.053 0.000 1.139 169 F HN 0.160 nan 8.300 nan 0.000 0.479 170 V N 3.853 123.787 119.914 0.032 0.000 2.407 170 V HA 0.270 4.389 4.120 -0.001 0.000 0.291 170 V C -0.419 175.668 176.094 -0.011 0.000 1.018 170 V CA -1.224 61.049 62.300 -0.045 0.000 0.842 170 V CB 1.224 32.978 31.823 -0.115 0.000 0.996 170 V HN 0.840 nan 8.190 nan 0.000 0.426 171 N N 4.090 122.777 118.700 -0.021 0.000 2.705 171 N HA -0.218 4.521 4.740 -0.001 0.000 0.255 171 N C 0.906 176.420 175.510 0.008 0.000 1.008 171 N CA 1.332 54.371 53.050 -0.018 0.000 0.742 171 N CB -0.850 37.620 38.487 -0.029 0.000 0.906 171 N HN 1.076 nan 8.380 nan 0.000 0.541 172 T N -2.795 111.776 114.554 0.029 0.000 11.811 172 T HA -0.277 4.073 4.350 -0.001 0.000 0.388 172 T C 0.223 175.026 174.700 0.172 0.000 1.661 172 T CA 1.741 63.863 62.100 0.037 0.000 2.701 172 T CB -0.751 68.116 68.868 -0.002 0.000 2.550 172 T HN 0.587 nan 8.240 nan 0.000 0.719 173 E N 1.641 121.929 120.200 0.146 0.000 2.313 173 E HA 0.550 4.900 4.350 -0.001 0.000 0.276 173 E C -0.146 176.544 176.600 0.149 0.000 1.031 173 E CA -0.570 55.921 56.400 0.152 0.000 0.857 173 E CB 0.888 30.620 29.700 0.053 0.000 1.040 173 E HN 0.383 nan 8.360 nan 0.000 0.408 174 L N 4.045 125.310 121.223 0.070 0.000 2.410 174 L HA -0.010 4.329 4.340 -0.001 0.000 0.273 174 L C 0.510 177.258 176.870 -0.204 0.000 1.152 174 L CA 0.222 54.877 54.840 -0.309 0.000 0.855 174 L CB 0.836 42.679 42.059 -0.360 0.000 1.129 174 L HN 0.541 nan 8.230 nan 0.000 0.463 175 V N 4.464 124.231 119.914 -0.246 0.000 2.255 175 V HA 0.282 4.402 4.120 -0.001 0.000 0.243 175 V C 1.165 177.169 176.094 -0.150 0.000 1.038 175 V CA 1.130 63.335 62.300 -0.159 0.000 1.008 175 V CB -1.423 30.312 31.823 -0.147 0.000 0.645 175 V HN 1.193 nan 8.190 nan 0.000 0.449 176 G N 0.179 108.866 108.800 -0.189 0.000 2.587 176 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.686 176 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.686 176 G C -0.605 174.223 174.900 -0.121 0.000 1.236 176 G CA -0.254 44.757 45.100 -0.149 0.000 0.820 176 G HN 0.545 nan 8.290 nan 0.000 0.645 177 K N 0.585 120.929 120.400 -0.094 0.000 2.453 177 K HA 0.478 4.797 4.320 -0.001 0.000 0.280 177 K C 1.646 178.196 176.600 -0.082 0.000 1.045 177 K CA 1.813 58.056 56.287 -0.072 0.000 1.059 177 K CB 0.076 32.556 32.500 -0.034 0.000 0.901 177 K HN 2.444 nan 8.250 nan 0.000 0.475 178 G N 3.024 111.739 108.800 -0.143 0.000 2.220 178 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.269 178 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.269 178 G C -0.015 174.796 174.900 -0.149 0.000 0.977 178 G CA 0.542 45.547 45.100 -0.159 0.000 0.634 178 G HN 0.576 nan 8.290 nan 0.000 0.539 179 K N 0.151 120.474 120.400 -0.129 0.000 2.120 179 K HA 0.595 4.915 4.320 -0.001 0.000 0.245 179 K C 0.563 177.121 176.600 -0.070 0.000 1.024 179 K CA -0.360 55.877 56.287 -0.082 0.000 0.906 179 K CB 1.155 33.612 32.500 -0.072 0.000 1.051 179 K HN 0.524 nan 8.250 nan 0.000 0.491 180 R N 0.759 121.246 120.500 -0.021 0.000 2.566 180 R HA 0.330 4.670 4.340 -0.001 0.000 0.271 180 R C -1.353 174.978 176.300 0.051 0.000 1.071 180 R CA -0.625 55.495 56.100 0.033 0.000 0.915 180 R CB 1.667 32.005 30.300 0.063 0.000 1.228 180 R HN 0.888 nan 8.270 nan 0.000 0.449 181 R N 2.321 122.863 120.500 0.070 0.000 2.710 181 R HA 0.572 4.911 4.340 -0.001 0.000 0.270 181 R C -2.954 173.362 176.300 0.026 0.000 1.021 181 R CA -1.896 54.240 56.100 0.059 0.000 0.889 181 R CB 2.002 32.292 30.300 -0.016 0.000 1.243 181 R HN 0.335 nan 8.270 nan 0.000 0.464 182 P HA 0.035 nan 4.420 nan 0.000 0.271 182 P C -0.955 176.178 177.300 -0.279 0.000 1.218 182 P CA -0.414 62.472 63.100 -0.356 0.000 0.780 182 P CB 0.711 32.215 31.700 -0.327 0.000 0.901 183 L N 3.725 124.735 121.223 -0.355 0.000 2.283 183 L HA 0.318 4.658 4.340 -0.001 0.000 0.281 183 L C 0.334 177.122 176.870 -0.136 0.000 1.033 183 L CA -0.430 54.199 54.840 -0.352 0.000 0.848 183 L CB -0.799 40.819 42.059 -0.735 0.000 1.226 183 L HN 0.299 nan 8.230 nan 0.000 0.429 184 N N 2.448 121.114 118.700 -0.055 0.000 2.415 184 N HA 0.012 4.751 4.740 -0.001 0.000 0.248 184 N C -0.053 175.560 175.510 0.171 0.000 1.271 184 N CA -0.184 52.890 53.050 0.039 0.000 0.913 184 N CB 0.432 38.915 38.487 -0.007 0.000 1.129 184 N HN 0.568 nan 8.380 nan 0.000 0.444 185 N N 1.008 119.785 118.700 0.129 0.000 2.407 185 N HA -0.102 4.637 4.740 -0.001 0.000 0.250 185 N C -0.150 175.314 175.510 -0.078 0.000 1.236 185 N CA 0.412 53.490 53.050 0.047 0.000 0.879 185 N CB 0.210 38.720 38.487 0.037 0.000 1.088 185 N HN 0.675 nan 8.380 nan 0.000 0.450 186 N N 0.544 119.036 118.700 -0.348 0.000 2.747 186 N HA -0.225 4.515 4.740 -0.001 0.000 0.249 186 N C -1.413 173.932 175.510 -0.275 0.000 1.107 186 N CA 0.907 53.629 53.050 -0.547 0.000 0.707 186 N CB -1.230 37.083 38.487 -0.289 0.000 1.054 186 N HN 0.407 nan 8.380 nan 0.000 0.555 187 S N 0.464 116.082 115.700 -0.136 0.000 2.580 187 S HA 0.190 4.660 4.470 -0.001 0.000 0.274 187 S C -0.023 174.525 174.600 -0.086 0.000 1.329 187 S CA -0.395 57.762 58.200 -0.072 0.000 1.036 187 S CB 1.100 64.280 63.200 -0.033 0.000 0.919 187 S HN 0.216 nan 8.310 nan 0.000 0.515 188 E N 1.633 121.788 120.200 -0.076 0.000 2.133 188 E HA 0.323 4.672 4.350 -0.001 0.000 0.274 188 E C -0.893 175.662 176.600 -0.075 0.000 0.930 188 E CA -0.265 56.097 56.400 -0.063 0.000 0.770 188 E CB 1.137 30.802 29.700 -0.058 0.000 1.104 188 E HN 0.458 nan 8.360 nan 0.000 0.403 189 I N 2.936 123.457 120.570 -0.082 0.000 2.312 189 I HA 0.312 4.482 4.170 -0.001 0.000 0.290 189 I C 0.095 176.114 176.117 -0.162 0.000 1.008 189 I CA -0.292 60.915 61.300 -0.155 0.000 1.226 189 I CB 1.298 39.166 38.000 -0.221 0.000 1.371 189 I HN 0.435 nan 8.210 nan 0.000 0.468 190 A N 7.745 130.514 122.820 -0.086 0.000 2.311 190 A HA 0.928 5.247 4.320 -0.001 0.000 0.334 190 A C -0.784 176.837 177.584 0.061 0.000 1.139 190 A CA -0.558 51.449 52.037 -0.049 0.000 0.830 190 A CB 1.086 20.069 19.000 -0.029 0.000 1.234 190 A HN 0.678 nan 8.150 nan 0.000 0.483 191 L N 1.105 122.363 121.223 0.059 0.000 2.385 191 L HA 0.457 4.796 4.340 -0.001 0.000 0.273 191 L C 0.921 178.045 176.870 0.423 0.000 0.990 191 L CA -0.394 54.559 54.840 0.188 0.000 0.821 191 L CB 1.865 43.770 42.059 -0.256 0.000 1.279 191 L HN 1.003 nan 8.230 nan 0.000 0.412 192 S N 1.338 117.386 115.700 0.579 0.000 1.891 192 S HA -0.239 4.231 4.470 -0.001 0.000 0.224 192 S C -0.002 174.854 174.600 0.427 0.000 0.993 192 S CA 1.493 59.992 58.200 0.499 0.000 1.595 192 S CB -0.924 62.511 63.200 0.392 0.000 2.103 192 S HN 0.535 nan 8.310 nan 0.000 0.555 193 L N 0.369 121.718 121.223 0.209 0.000 2.408 193 L HA 0.534 4.873 4.340 -0.001 0.000 0.268 193 L C 1.210 177.695 176.870 -0.641 0.000 0.986 193 L CA 0.087 54.831 54.840 -0.160 0.000 0.820 193 L CB 1.824 43.834 42.059 -0.082 0.000 1.303 193 L HN 0.147 nan 8.230 nan 0.000 0.411 194 S N 1.614 116.527 115.700 -1.313 0.000 2.372 194 S HA -0.186 4.283 4.470 -0.001 0.000 0.227 194 S C 2.030 176.349 174.600 -0.468 0.000 1.044 194 S CA 1.615 59.108 58.200 -1.179 0.000 1.050 194 S CB -0.032 62.677 63.200 -0.818 0.000 0.901 194 S HN 0.604 nan 8.310 nan 0.000 0.447 195 R N 1.608 121.921 120.500 -0.312 0.000 2.120 195 R HA 0.026 4.365 4.340 -0.001 0.000 0.234 195 R C 1.144 177.366 176.300 -0.129 0.000 1.123 195 R CA 0.572 56.569 56.100 -0.171 0.000 0.975 195 R CB -1.262 28.966 30.300 -0.120 0.000 0.866 195 R HN 0.600 nan 8.270 nan 0.000 0.446 196 N N 2.042 120.666 118.700 -0.126 0.000 3.027 196 N HA -0.038 4.702 4.740 -0.001 0.000 0.309 196 N C -0.940 174.511 175.510 -0.097 0.000 1.222 196 N CA 0.064 53.076 53.050 -0.063 0.000 1.187 196 N CB 0.099 38.594 38.487 0.013 0.000 1.458 196 N HN 0.045 nan 8.380 nan 0.000 0.535 197 K N 0.938 121.272 120.400 -0.110 0.000 2.412 197 K HA 0.058 4.378 4.320 -0.001 0.000 0.281 197 K C 0.646 177.110 176.600 -0.228 0.000 1.027 197 K CA -0.309 55.895 56.287 -0.140 0.000 0.989 197 K CB 1.705 34.148 32.500 -0.094 0.000 0.935 197 K HN 0.119 nan 8.250 nan 0.000 0.475 198 V N 2.953 122.641 119.914 -0.376 0.000 3.058 198 V HA 0.200 4.319 4.120 -0.001 0.000 0.233 198 V C -0.098 175.530 176.094 -0.777 0.000 1.255 198 V CA 0.278 62.109 62.300 -0.782 0.000 1.267 198 V CB 0.144 31.198 31.823 -1.282 0.000 1.049 198 V HN 0.561 nan 8.190 nan 0.000 0.486 199 F N -0.477 119.328 119.950 -0.242 0.000 2.563 199 F HA 0.702 5.228 4.527 -0.000 0.000 0.316 199 F C -0.628 175.134 175.800 -0.063 0.000 1.076 199 F CA -1.118 56.801 58.000 -0.134 0.000 0.921 199 F CB 2.378 41.267 39.000 -0.185 0.000 1.209 199 F HN -0.297 nan 8.300 nan 0.000 0.462 200 V N 3.323 123.404 119.914 0.279 0.000 2.409 200 V HA 0.251 4.370 4.120 -0.001 0.000 0.291 200 V C -0.779 175.353 176.094 0.064 0.000 1.020 200 V CA -0.819 61.536 62.300 0.092 0.000 0.848 200 V CB 1.519 33.369 31.823 0.045 0.000 0.990 200 V HN 0.545 nan 8.190 nan 0.000 0.430 201 F N 6.064 125.871 119.950 -0.237 0.000 2.404 201 F HA 0.713 5.239 4.527 -0.001 0.000 0.345 201 F C -0.914 174.654 175.800 -0.386 0.000 1.110 201 F CA -0.738 57.142 58.000 -0.199 0.000 1.130 201 F CB 0.736 39.632 39.000 -0.173 0.000 1.129 201 F HN 0.354 nan 8.300 nan 0.000 0.500 202 F N 4.387 123.860 119.950 -0.796 0.000 2.460 202 F HA 0.230 4.756 4.527 -0.001 0.000 0.341 202 F C -0.207 175.011 175.800 -0.971 0.000 1.130 202 F CA -0.984 56.622 58.000 -0.656 0.000 0.962 202 F CB 1.217 40.052 39.000 -0.275 0.000 1.171 202 F HN 0.413 nan 8.300 nan 0.000 0.436 203 D N 3.154 123.225 120.400 -0.550 0.000 2.390 203 D HA 0.262 4.901 4.640 -0.001 0.000 0.249 203 D C 0.577 176.854 176.300 -0.038 0.000 1.144 203 D CA 0.368 54.248 54.000 -0.201 0.000 0.880 203 D CB 0.900 41.753 40.800 0.088 0.000 1.182 203 D HN 0.536 nan 8.370 nan 0.000 0.451 204 L N 2.328 123.565 121.223 0.024 0.000 2.664 204 L HA 0.111 4.451 4.340 -0.001 0.000 0.233 204 L C 1.009 177.928 176.870 0.082 0.000 1.113 204 L CA 0.028 54.891 54.840 0.040 0.000 0.896 204 L CB 0.143 42.211 42.059 0.014 0.000 1.163 204 L HN 0.434 nan 8.230 nan 0.000 0.497 205 T N -0.892 113.740 114.554 0.129 0.000 4.508 205 T HA 0.305 4.655 4.350 -0.001 0.000 0.232 205 T C 0.669 175.418 174.700 0.082 0.000 1.027 205 T CA -0.153 62.013 62.100 0.109 0.000 0.999 205 T CB -0.302 68.651 68.868 0.142 0.000 1.402 205 T HN -0.042 nan 8.240 nan 0.000 1.003 206 V N 0.738 120.692 119.914 0.066 0.000 5.598 206 V HA 0.126 4.245 4.120 -0.001 0.000 0.109 206 V C 2.086 178.219 176.094 0.065 0.000 0.868 206 V CA 0.034 62.371 62.300 0.062 0.000 1.370 206 V CB -0.298 31.562 31.823 0.062 0.000 2.450 206 V HN 0.533 nan 8.190 nan 0.000 0.366 207 D N 1.051 121.495 120.400 0.074 0.000 2.149 207 D HA -0.278 4.361 4.640 -0.001 0.000 0.194 207 D C 0.915 177.281 176.300 0.110 0.000 1.001 207 D CA 1.565 55.625 54.000 0.099 0.000 0.849 207 D CB -0.970 39.876 40.800 0.077 0.000 0.939 207 D HN 0.609 nan 8.370 nan 0.000 0.449 208 D N 0.873 121.315 120.400 0.069 0.000 3.025 208 D HA -0.219 4.420 4.640 -0.001 0.000 0.201 208 D C 0.607 176.939 176.300 0.054 0.000 1.267 208 D CA 0.395 54.422 54.000 0.045 0.000 0.736 208 D CB -0.710 40.102 40.800 0.021 0.000 0.883 208 D HN 0.465 nan 8.370 nan 0.000 0.388 209 Q N -0.070 119.794 119.800 0.107 0.000 2.436 209 Q HA -0.084 4.255 4.340 -0.001 0.000 0.209 209 Q C 2.080 178.177 176.000 0.162 0.000 0.965 209 Q CA 1.030 56.965 55.803 0.221 0.000 0.910 209 Q CB 0.095 28.939 28.738 0.177 0.000 0.980 209 Q HN 0.615 nan 8.270 nan 0.000 0.491 210 S N 0.201 115.930 115.700 0.050 0.000 2.400 210 S HA -0.132 4.338 4.470 -0.001 0.000 0.232 210 S C 1.936 176.507 174.600 -0.049 0.000 1.025 210 S CA 0.858 59.063 58.200 0.009 0.000 0.993 210 S CB -0.639 62.559 63.200 -0.003 0.000 0.808 210 S HN 0.157 nan 8.310 nan 0.000 0.478 211 V N 0.611 120.436 119.914 -0.148 0.000 2.764 211 V HA -0.151 3.969 4.120 -0.001 0.000 0.261 211 V C 0.339 176.189 176.094 -0.408 0.000 1.108 211 V CA 1.294 63.404 62.300 -0.317 0.000 1.129 211 V CB -0.847 30.704 31.823 -0.453 0.000 0.701 211 V HN 0.557 nan 8.190 nan 0.000 0.495 212 Y N -0.169 120.106 120.300 -0.042 0.000 2.457 212 Y HA 0.495 5.044 4.550 -0.001 0.000 0.333 212 Y C -1.850 173.948 175.900 -0.171 0.000 1.119 212 Y CA -3.215 54.803 58.100 -0.137 0.000 1.143 212 Y CB 0.536 38.843 38.460 -0.256 0.000 1.230 212 Y HN -0.065 nan 8.280 nan 0.000 0.469 213 P HA -0.051 nan 4.420 nan 0.000 0.265 213 P C 0.255 177.459 177.300 -0.161 0.000 1.193 213 P CA 0.052 63.085 63.100 -0.111 0.000 0.765 213 P CB 1.157 32.767 31.700 -0.149 0.000 0.823 214 K N 2.961 123.303 120.400 -0.096 0.000 2.103 214 K HA -0.178 4.142 4.320 -0.001 0.000 0.207 214 K C 1.923 178.436 176.600 -0.144 0.000 1.048 214 K CA 1.646 57.878 56.287 -0.091 0.000 0.930 214 K CB -0.508 31.966 32.500 -0.043 0.000 0.716 214 K HN 0.499 nan 8.250 nan 0.000 0.444 215 A N 1.351 124.078 122.820 -0.154 0.000 1.997 215 A HA -0.208 4.112 4.320 -0.001 0.000 0.221 215 A C 2.003 179.321 177.584 -0.444 0.000 1.172 215 A CA 1.551 53.495 52.037 -0.155 0.000 0.645 215 A CB -0.476 18.527 19.000 0.005 0.000 0.813 215 A HN 0.379 nan 8.150 nan 0.000 0.454 216 L N 0.488 121.247 121.223 -0.773 0.000 2.068 216 L HA -0.068 4.272 4.340 -0.001 0.000 0.204 216 L C 2.567 179.232 176.870 -0.341 0.000 1.076 216 L CA 2.259 56.518 54.840 -0.969 0.000 0.753 216 L CB -0.568 40.844 42.059 -1.078 0.000 0.910 216 L HN 0.533 nan 8.230 nan 0.000 0.439 217 R N -1.296 119.052 120.500 -0.253 0.000 2.148 217 R HA -0.068 4.272 4.340 -0.001 0.000 0.223 217 R C 1.411 177.663 176.300 -0.080 0.000 1.088 217 R CA 1.210 57.237 56.100 -0.122 0.000 0.985 217 R CB -1.012 29.244 30.300 -0.074 0.000 0.880 217 R HN 0.331 nan 8.270 nan 0.000 0.451 218 D N 1.441 121.785 120.400 -0.093 0.000 2.218 218 D HA -0.123 4.517 4.640 -0.001 0.000 0.204 218 D C 1.293 177.544 176.300 -0.080 0.000 0.976 218 D CA 1.172 55.133 54.000 -0.065 0.000 0.853 218 D CB 0.146 40.918 40.800 -0.046 0.000 0.939 218 D HN 0.533 nan 8.370 nan 0.000 0.481 219 E N -1.525 118.613 120.200 -0.104 0.000 2.340 219 E HA 0.047 4.396 4.350 -0.001 0.000 0.198 219 E C -0.120 176.198 176.600 -0.469 0.000 0.961 219 E CA 0.168 56.418 56.400 -0.250 0.000 0.905 219 E CB 0.812 30.411 29.700 -0.167 0.000 0.884 219 E HN 0.229 nan 8.360 nan 0.000 0.491 220 Y N -0.335 119.925 120.300 -0.066 0.000 2.576 220 Y HA 0.448 4.997 4.550 -0.001 0.000 0.346 220 Y C -0.335 175.530 175.900 -0.058 0.000 1.018 220 Y CA -0.915 57.158 58.100 -0.046 0.000 1.050 220 Y CB 1.599 40.014 38.460 -0.075 0.000 1.280 220 Y HN -0.196 nan 8.280 nan 0.000 0.474 221 I N 3.759 124.438 120.570 0.183 0.000 2.328 221 I HA 0.240 4.410 4.170 -0.001 0.000 0.287 221 I C -0.692 175.502 176.117 0.128 0.000 1.012 221 I CA -0.544 60.829 61.300 0.122 0.000 1.195 221 I CB 0.682 38.757 38.000 0.125 0.000 1.350 221 I HN 0.401 nan 8.210 nan 0.000 0.464 222 M N 4.637 124.220 119.600 -0.029 0.000 2.246 222 M HA 0.149 4.628 4.480 -0.001 0.000 0.350 222 M C 0.381 176.712 176.300 0.052 0.000 1.406 222 M CA 0.762 55.998 55.300 -0.107 0.000 1.089 222 M CB 0.715 33.057 32.600 -0.430 0.000 1.782 222 M HN 0.577 nan 8.290 nan 0.000 0.457 223 S N 2.632 118.381 115.700 0.081 0.000 2.841 223 S HA 0.503 4.973 4.470 -0.001 0.000 0.274 223 S C -0.014 174.644 174.600 0.097 0.000 1.044 223 S CA -0.659 57.630 58.200 0.149 0.000 0.952 223 S CB 0.982 64.356 63.200 0.291 0.000 1.331 223 S HN 0.554 nan 8.310 nan 0.000 0.610 224 K N 2.018 122.476 120.400 0.096 0.000 2.336 224 K HA 0.192 4.511 4.320 -0.001 0.000 0.262 224 K C -0.163 176.466 176.600 0.048 0.000 0.992 224 K CA 0.237 56.567 56.287 0.071 0.000 0.927 224 K CB -0.155 32.385 32.500 0.066 0.000 0.956 224 K HN 0.568 nan 8.250 nan 0.000 0.495 225 T N 2.448 117.031 114.554 0.048 0.000 2.870 225 T HA 0.077 4.426 4.350 -0.001 0.000 0.300 225 T C 1.228 175.939 174.700 0.017 0.000 0.989 225 T CA -0.409 61.712 62.100 0.035 0.000 1.139 225 T CB 0.468 69.359 68.868 0.039 0.000 0.920 225 T HN 0.205 nan 8.240 nan 0.000 0.537 226 L N 2.398 123.622 121.223 0.003 0.000 2.513 226 L HA 0.437 4.776 4.340 -0.001 0.000 0.222 226 L C 1.357 178.220 176.870 -0.013 0.000 1.096 226 L CA 0.880 55.715 54.840 -0.009 0.000 0.857 226 L CB -0.739 41.305 42.059 -0.024 0.000 1.026 226 L HN 0.968 nan 8.230 nan 0.000 0.469 227 G N -1.637 107.157 108.800 -0.009 0.000 2.324 227 G HA2 0.330 4.290 3.960 -0.001 0.000 0.293 227 G HA3 0.330 4.290 3.960 -0.001 0.000 0.293 227 G C -1.449 173.444 174.900 -0.012 0.000 1.297 227 G CA -0.108 44.982 45.100 -0.016 0.000 0.853 227 G HN -0.001 nan 8.290 nan 0.000 0.535 228 S N -0.267 115.423 115.700 -0.017 0.000 2.594 228 S HA 0.758 5.228 4.470 -0.001 0.000 0.322 228 S C 0.595 175.184 174.600 -0.019 0.000 1.085 228 S CA 0.305 58.498 58.200 -0.013 0.000 1.116 228 S CB 1.185 64.380 63.200 -0.009 0.000 0.979 228 S HN 1.726 nan 8.310 nan 0.000 0.465 229 G N 1.435 110.224 108.800 -0.018 0.000 2.510 229 G HA2 0.577 4.536 3.960 -0.001 0.000 0.280 229 G HA3 0.577 4.536 3.960 -0.001 0.000 0.280 229 G C 0.929 175.822 174.900 -0.012 0.000 1.386 229 G CA -0.541 44.546 45.100 -0.021 0.000 1.047 229 G HN 1.048 nan 8.290 nan 0.000 0.527 230 A N -1.747 121.067 122.820 -0.011 0.000 2.168 230 A HA 0.064 4.383 4.320 -0.001 0.000 0.215 230 A C 2.156 179.747 177.584 0.012 0.000 1.152 230 A CA 1.710 53.748 52.037 0.002 0.000 0.716 230 A CB -0.758 18.243 19.000 0.001 0.000 0.794 230 A HN 0.634 nan 8.150 nan 0.000 0.465 231 C N -2.701 116.603 119.300 0.006 0.000 2.543 231 C HA 0.573 5.032 4.460 -0.001 0.000 0.289 231 C C 1.665 176.661 174.990 0.010 0.000 1.368 231 C CA 1.427 60.460 59.018 0.025 0.000 1.778 231 C CB 0.001 27.754 27.740 0.022 0.000 2.155 231 C HN 0.791 nan 8.230 nan 0.000 0.529 232 G N -0.403 108.395 108.800 -0.003 0.000 2.579 232 G HA2 0.178 4.138 3.960 -0.001 0.000 0.080 232 G HA3 0.178 4.138 3.960 -0.001 0.000 0.080 232 G C -1.597 173.298 174.900 -0.009 0.000 1.040 232 G CA -0.492 44.600 45.100 -0.014 0.000 1.118 232 G HN 0.364 nan 8.290 nan 0.000 0.485 233 E N 0.070 120.267 120.200 -0.004 0.000 2.229 233 E HA 0.455 4.805 4.350 -0.001 0.000 0.283 233 E C -0.797 175.812 176.600 0.015 0.000 1.030 233 E CA -0.372 56.036 56.400 0.013 0.000 0.836 233 E CB 2.419 32.142 29.700 0.037 0.000 1.068 233 E HN 0.458 nan 8.360 nan 0.000 0.401 234 V N 4.774 124.692 119.914 0.007 0.000 2.370 234 V HA 0.343 4.462 4.120 -0.001 0.000 0.283 234 V C -0.888 175.208 176.094 0.003 0.000 1.023 234 V CA -0.311 61.989 62.300 0.000 0.000 0.857 234 V CB 0.850 32.661 31.823 -0.020 0.000 0.985 234 V HN 0.565 nan 8.190 nan 0.000 0.443 235 K N 5.108 125.510 120.400 0.003 0.000 2.267 235 K HA 0.546 4.866 4.320 -0.001 0.000 0.246 235 K C -1.032 175.536 176.600 -0.053 0.000 0.954 235 K CA -0.988 55.296 56.287 -0.004 0.000 0.824 235 K CB 2.190 34.706 32.500 0.027 0.000 1.167 235 K HN 0.640 nan 8.250 nan 0.000 0.431 236 L N 1.902 123.089 121.223 -0.060 0.000 2.426 236 L HA 0.402 4.741 4.340 -0.001 0.000 0.271 236 L C -0.714 176.058 176.870 -0.162 0.000 1.169 236 L CA 0.740 55.498 54.840 -0.137 0.000 0.836 236 L CB 0.729 42.715 42.059 -0.122 0.000 1.112 236 L HN 0.805 nan 8.230 nan 0.000 0.465 237 A N 3.730 126.381 122.820 -0.281 0.000 2.569 237 A HA 0.819 5.139 4.320 -0.001 0.000 0.290 237 A C -1.666 175.701 177.584 -0.362 0.000 1.136 237 A CA -0.507 51.419 52.037 -0.185 0.000 0.710 237 A CB 0.958 19.888 19.000 -0.116 0.000 1.303 237 A HN 0.504 nan 8.150 nan 0.000 0.413 238 F N 0.508 120.522 119.950 0.106 0.000 2.529 238 F HA 0.386 4.912 4.527 -0.001 0.000 0.320 238 F C 0.315 176.193 175.800 0.129 0.000 1.118 238 F CA -0.315 57.746 58.000 0.102 0.000 0.915 238 F CB 2.101 41.127 39.000 0.042 0.000 1.161 238 F HN 0.604 nan 8.300 nan 0.000 0.445 239 E N 3.364 123.707 120.200 0.238 0.000 2.415 239 E HA 0.063 4.413 4.350 -0.001 0.000 0.260 239 E C 0.916 177.518 176.600 0.004 0.000 1.016 239 E CA -0.076 56.325 56.400 0.003 0.000 0.924 239 E CB 0.684 30.374 29.700 -0.017 0.000 0.961 239 E HN 0.582 nan 8.360 nan 0.000 0.459 240 R N 2.790 123.240 120.500 -0.083 0.000 2.140 240 R HA -0.247 4.093 4.340 -0.001 0.000 0.250 240 R C 1.387 177.670 176.300 -0.030 0.000 1.150 240 R CA 1.781 57.854 56.100 -0.045 0.000 0.966 240 R CB -0.051 30.203 30.300 -0.076 0.000 0.869 240 R HN 0.421 nan 8.270 nan 0.000 0.445 241 K N -1.276 119.102 120.400 -0.037 0.000 2.286 241 K HA 0.012 4.332 4.320 -0.001 0.000 0.203 241 K C 2.141 178.737 176.600 -0.007 0.000 1.078 241 K CA 1.039 57.311 56.287 -0.024 0.000 0.957 241 K CB 0.155 32.637 32.500 -0.031 0.000 1.018 241 K HN 0.191 nan 8.250 nan 0.000 0.484 242 T N -1.134 113.420 114.554 -0.000 0.000 2.867 242 T HA -0.182 4.167 4.350 -0.001 0.000 0.268 242 T C 1.525 176.254 174.700 0.048 0.000 1.057 242 T CA 1.028 63.140 62.100 0.020 0.000 1.136 242 T CB -0.562 68.319 68.868 0.021 0.000 0.874 242 T HN 0.345 nan 8.240 nan 0.000 0.466 243 C N 1.150 120.496 119.300 0.077 0.000 4.417 243 C HA -0.146 4.314 4.460 -0.001 0.000 0.284 243 C C 0.466 175.607 174.990 0.253 0.000 1.379 243 C CA 0.361 59.468 59.018 0.150 0.000 1.918 243 C CB -2.647 25.130 27.740 0.062 0.000 1.280 243 C HN 0.896 nan 8.230 nan 0.000 0.783 244 K N 1.170 121.675 120.400 0.174 0.000 2.298 244 K HA 0.325 4.644 4.320 -0.001 0.000 0.280 244 K C 0.346 177.000 176.600 0.090 0.000 1.032 244 K CA 0.014 56.379 56.287 0.131 0.000 0.958 244 K CB 0.472 33.019 32.500 0.079 0.000 0.978 244 K HN 0.536 nan 8.250 nan 0.000 0.472 245 K N 2.599 122.985 120.400 -0.024 0.000 2.401 245 K HA 0.119 4.439 4.320 -0.001 0.000 0.278 245 K C -0.297 176.219 176.600 -0.139 0.000 1.018 245 K CA -0.441 55.685 56.287 -0.268 0.000 0.981 245 K CB 0.813 33.167 32.500 -0.243 0.000 0.933 245 K HN 0.435 nan 8.250 nan 0.000 0.477 246 V N -1.553 118.257 119.914 -0.174 0.000 3.078 246 V HA 0.801 4.920 4.120 -0.001 0.000 0.311 246 V C -0.994 175.016 176.094 -0.140 0.000 1.138 246 V CA -1.260 60.987 62.300 -0.088 0.000 1.007 246 V CB 1.875 33.702 31.823 0.007 0.000 1.045 246 V HN 0.766 nan 8.190 nan 0.000 0.432 247 A N 3.525 126.285 122.820 -0.101 0.000 2.276 247 A HA 0.886 5.205 4.320 -0.001 0.000 0.316 247 A C -0.489 177.039 177.584 -0.094 0.000 1.229 247 A CA -0.618 51.360 52.037 -0.097 0.000 0.851 247 A CB 0.362 19.321 19.000 -0.069 0.000 1.165 247 A HN 0.909 nan 8.150 nan 0.000 0.513 248 I N 3.066 123.580 120.570 -0.093 0.000 2.382 248 I HA 0.348 4.517 4.170 -0.001 0.000 0.286 248 I C 0.315 176.437 176.117 0.010 0.000 1.002 248 I CA -0.599 60.667 61.300 -0.058 0.000 1.135 248 I CB 1.597 39.533 38.000 -0.108 0.000 1.288 248 I HN 0.875 nan 8.210 nan 0.000 0.448 249 R N 7.049 127.568 120.500 0.032 0.000 2.368 249 R HA 0.747 5.086 4.340 -0.001 0.000 0.302 249 R C -1.336 174.989 176.300 0.041 0.000 1.002 249 R CA -0.401 55.718 56.100 0.031 0.000 0.929 249 R CB 1.159 31.464 30.300 0.008 0.000 1.073 249 R HN 0.531 nan 8.270 nan 0.000 0.464 250 I N 4.978 125.544 120.570 -0.007 0.000 2.355 250 I HA 0.371 4.541 4.170 -0.001 0.000 0.288 250 I C -0.310 175.749 176.117 -0.098 0.000 0.999 250 I CA -0.886 60.325 61.300 -0.147 0.000 1.163 250 I CB 1.556 39.466 38.000 -0.150 0.000 1.316 250 I HN 0.663 nan 8.210 nan 0.000 0.454 251 I N 5.397 125.929 120.570 -0.063 0.000 2.530 251 I HA 0.445 4.615 4.170 -0.001 0.000 0.297 251 I C 0.267 176.366 176.117 -0.030 0.000 1.011 251 I CA -0.254 61.060 61.300 0.024 0.000 1.107 251 I CB 1.776 39.887 38.000 0.185 0.000 1.285 251 I HN 0.686 nan 8.210 nan 0.000 0.436 252 S N 5.189 120.828 115.700 -0.101 0.000 2.489 252 S HA 0.323 4.792 4.470 -0.001 0.000 0.277 252 S C 0.580 175.035 174.600 -0.242 0.000 1.230 252 S CA -0.574 57.520 58.200 -0.176 0.000 1.053 252 S CB 1.624 64.715 63.200 -0.182 0.000 0.955 252 S HN 0.792 nan 8.310 nan 0.000 0.488 253 K N 1.686 121.969 120.400 -0.194 0.000 2.288 253 K HA 0.052 4.372 4.320 -0.001 0.000 0.201 253 K C 2.128 178.646 176.600 -0.137 0.000 1.048 253 K CA 0.552 56.780 56.287 -0.099 0.000 0.956 253 K CB -0.103 32.300 32.500 -0.162 0.000 0.746 253 K HN 0.548 nan 8.250 nan 0.000 0.461 254 R N 1.205 121.598 120.500 -0.178 0.000 2.152 254 R HA -0.051 4.289 4.340 -0.001 0.000 0.232 254 R C 1.726 177.890 176.300 -0.227 0.000 1.117 254 R CA 1.325 57.337 56.100 -0.147 0.000 0.981 254 R CB -0.016 30.213 30.300 -0.119 0.000 0.870 254 R HN 0.001 nan 8.270 nan 0.000 0.451 255 K N -0.700 119.425 120.400 -0.458 0.000 2.147 255 K HA -0.125 4.194 4.320 -0.001 0.000 0.205 255 K C 0.449 176.755 176.600 -0.490 0.000 1.049 255 K CA 1.291 57.240 56.287 -0.563 0.000 0.936 255 K CB 0.064 32.091 32.500 -0.788 0.000 0.722 255 K HN 0.248 nan 8.250 nan 0.000 0.446 256 F N -1.322 118.648 119.950 0.033 0.000 2.653 256 F HA 0.325 4.851 4.527 -0.001 0.000 0.304 256 F C 1.479 177.296 175.800 0.028 0.000 1.092 256 F CA -0.294 57.728 58.000 0.036 0.000 1.279 256 F CB 0.015 39.049 39.000 0.056 0.000 1.044 256 F HN -0.162 nan 8.300 nan 0.000 0.564 257 A N 0.630 123.513 122.820 0.106 0.000 2.248 257 A HA 0.004 4.323 4.320 -0.001 0.000 0.210 257 A C 2.017 179.640 177.584 0.066 0.000 1.174 257 A CA 1.025 53.113 52.037 0.084 0.000 0.750 257 A CB -0.981 18.035 19.000 0.026 0.000 0.780 257 A HN 0.530 nan 8.150 nan 0.000 0.478 258 I N -1.147 119.462 120.570 0.066 0.000 2.233 258 I HA 0.132 4.302 4.170 -0.001 0.000 0.243 258 I C 1.435 177.585 176.117 0.055 0.000 1.093 258 I CA 1.156 62.486 61.300 0.049 0.000 1.380 258 I CB -0.191 37.834 38.000 0.042 0.000 1.067 258 I HN 0.455 nan 8.210 nan 0.000 0.413 269 N N 0.138 118.808 118.700 -0.050 0.000 2.336 269 N HA 0.065 4.804 4.740 -0.001 0.000 0.177 269 N C 1.516 176.925 175.510 -0.169 0.000 1.018 269 N CA 1.519 54.493 53.050 -0.127 0.000 0.878 269 N CB 0.064 38.428 38.487 -0.205 0.000 0.997 269 N HN 0.209 nan 8.380 nan 0.000 0.433 270 V N 1.432 121.201 119.914 -0.242 0.000 2.515 270 V HA -0.115 4.004 4.120 -0.001 0.000 0.250 270 V C 2.308 178.181 176.094 -0.368 0.000 1.058 270 V CA 1.229 63.314 62.300 -0.359 0.000 1.064 270 V CB -0.413 31.033 31.823 -0.628 0.000 0.675 270 V HN 0.292 nan 8.190 nan 0.000 0.461 271 E N 0.886 120.928 120.200 -0.264 0.000 2.070 271 E HA -0.235 4.114 4.350 -0.001 0.000 0.197 271 E C 2.278 178.730 176.600 -0.248 0.000 1.004 271 E CA 2.285 58.533 56.400 -0.253 0.000 0.805 271 E CB -0.221 29.473 29.700 -0.010 0.000 0.744 271 E HN 0.669 nan 8.360 nan 0.000 0.451 272 T N 0.909 115.366 114.554 -0.162 0.000 2.821 272 T HA -0.111 4.238 4.350 -0.001 0.000 0.267 272 T C 1.729 176.335 174.700 -0.157 0.000 1.046 272 T CA 1.023 63.044 62.100 -0.133 0.000 1.139 272 T CB -0.119 68.695 68.868 -0.091 0.000 0.871 272 T HN 0.204 nan 8.240 nan 0.000 0.454 273 E N 0.742 120.835 120.200 -0.179 0.000 2.106 273 E HA -0.114 4.235 4.350 -0.001 0.000 0.192 273 E C 2.152 178.644 176.600 -0.180 0.000 0.984 273 E CA 0.760 57.063 56.400 -0.162 0.000 0.806 273 E CB -0.057 29.549 29.700 -0.156 0.000 0.750 273 E HN 0.300 nan 8.360 nan 0.000 0.458 274 I N 1.797 122.196 120.570 -0.285 0.000 2.208 274 I HA -0.245 3.925 4.170 -0.001 0.000 0.245 274 I C 2.261 178.247 176.117 -0.219 0.000 1.097 274 I CA 1.246 62.353 61.300 -0.322 0.000 1.363 274 I CB -1.087 36.489 38.000 -0.708 0.000 1.051 274 I HN 0.126 nan 8.210 nan 0.000 0.413 275 E N 0.538 120.612 120.200 -0.210 0.000 2.153 275 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 275 E C 2.342 178.888 176.600 -0.090 0.000 0.988 275 E CA 0.984 57.305 56.400 -0.132 0.000 0.811 275 E CB -0.216 29.417 29.700 -0.112 0.000 0.746 275 E HN 0.506 nan 8.360 nan 0.000 0.466 276 I N 0.660 121.173 120.570 -0.095 0.000 2.202 276 I HA -0.271 3.899 4.170 -0.001 0.000 0.242 276 I C 2.316 178.392 176.117 -0.070 0.000 1.091 276 I CA 0.876 62.128 61.300 -0.080 0.000 1.368 276 I CB -0.202 37.744 38.000 -0.090 0.000 1.058 276 I HN 0.047 nan 8.210 nan 0.000 0.410 277 L N 0.258 121.440 121.223 -0.068 0.000 2.201 277 L HA -0.194 4.146 4.340 -0.001 0.000 0.212 277 L C 2.474 179.346 176.870 0.003 0.000 1.105 277 L CA 1.164 55.983 54.840 -0.036 0.000 0.775 277 L CB -0.602 41.484 42.059 0.045 0.000 0.913 277 L HN 0.193 nan 8.230 nan 0.000 0.440 278 K N 0.243 120.633 120.400 -0.017 0.000 2.155 278 K HA -0.117 4.203 4.320 -0.001 0.000 0.203 278 K C 2.045 178.649 176.600 0.007 0.000 1.052 278 K CA 0.804 57.089 56.287 -0.003 0.000 0.948 278 K CB 0.241 32.723 32.500 -0.029 0.000 0.728 278 K HN 0.051 nan 8.250 nan 0.000 0.448 279 K N 0.717 121.115 120.400 -0.002 0.000 2.288 279 K HA -0.006 4.314 4.320 -0.001 0.000 0.201 279 K C 0.521 177.143 176.600 0.036 0.000 1.048 279 K CA 0.416 56.708 56.287 0.009 0.000 0.956 279 K CB -0.293 32.205 32.500 -0.004 0.000 0.746 279 K HN 0.211 nan 8.250 nan 0.000 0.461 280 L N 2.343 123.595 121.223 0.048 0.000 2.540 280 L HA -0.077 4.263 4.340 -0.001 0.000 0.276 280 L C 0.293 177.215 176.870 0.087 0.000 1.212 280 L CA 0.105 55.007 54.840 0.104 0.000 0.893 280 L CB -0.169 41.951 42.059 0.102 0.000 1.138 280 L HN 0.037 nan 8.230 nan 0.000 0.491 281 N N 2.539 121.303 118.700 0.106 0.000 2.648 281 N HA 0.252 4.992 4.740 -0.001 0.000 0.261 281 N C -1.357 174.167 175.510 0.022 0.000 1.138 281 N CA -0.342 52.738 53.050 0.051 0.000 0.804 281 N CB 0.402 38.914 38.487 0.042 0.000 1.237 281 N HN 0.495 nan 8.380 nan 0.000 0.532 282 H N 3.086 122.063 119.070 -0.156 0.000 2.947 282 H HA 0.345 4.900 4.556 -0.001 0.000 0.354 282 H C -2.282 172.957 175.328 -0.149 0.000 1.085 282 H CA -1.431 54.473 56.048 -0.240 0.000 1.253 282 H CB 2.605 32.003 29.762 -0.607 0.000 1.757 282 H HN 0.264 nan 8.280 nan 0.000 0.523 283 P HA -0.027 nan 4.420 nan 0.000 0.225 283 P C 0.729 178.088 177.300 0.099 0.000 1.148 283 P CA 0.635 63.683 63.100 -0.086 0.000 0.779 283 P CB 0.120 31.708 31.700 -0.186 0.000 0.780 284 C N -0.333 119.194 119.300 0.378 0.000 2.780 284 C HA 0.326 4.786 4.460 -0.001 0.000 0.287 284 C C 0.805 175.837 174.990 0.069 0.000 1.288 284 C CA -0.356 58.791 59.018 0.216 0.000 1.713 284 C CB -0.889 26.990 27.740 0.232 0.000 1.955 284 C HN 0.080 nan 8.230 nan 0.000 0.613 285 I N 1.245 121.859 120.570 0.074 0.000 2.530 285 I HA 0.362 4.532 4.170 -0.001 0.000 0.297 285 I C 0.163 176.329 176.117 0.082 0.000 1.011 285 I CA -1.143 60.184 61.300 0.045 0.000 1.107 285 I CB 0.903 38.885 38.000 -0.029 0.000 1.285 285 I HN -0.106 nan 8.210 nan 0.000 0.436 286 I N 5.345 125.982 120.570 0.111 0.000 2.668 286 I HA -0.036 4.133 4.170 -0.001 0.000 0.285 286 I C 0.897 177.080 176.117 0.109 0.000 1.168 286 I CA 0.117 61.469 61.300 0.088 0.000 1.424 286 I CB 0.001 38.033 38.000 0.053 0.000 1.377 286 I HN 0.336 nan 8.210 nan 0.000 0.560 287 K N 7.434 127.877 120.400 0.072 0.000 2.276 287 K HA 0.356 4.675 4.320 -0.001 0.000 0.283 287 K C -0.165 176.478 176.600 0.072 0.000 1.044 287 K CA -0.484 55.845 56.287 0.070 0.000 0.944 287 K CB 1.301 33.830 32.500 0.048 0.000 1.012 287 K HN 0.459 nan 8.250 nan 0.000 0.472 288 I N 4.063 124.682 120.570 0.082 0.000 2.260 288 I HA 0.016 4.186 4.170 -0.001 0.000 0.297 288 I C 1.598 177.755 176.117 0.066 0.000 1.143 288 I CA -0.001 61.344 61.300 0.076 0.000 1.271 288 I CB 0.380 38.430 38.000 0.083 0.000 1.461 288 I HN 0.535 nan 8.210 nan 0.000 0.530 289 K N 3.530 123.971 120.400 0.067 0.000 2.148 289 K HA -0.065 4.254 4.320 -0.001 0.000 0.204 289 K C 0.660 177.313 176.600 0.088 0.000 1.050 289 K CA 1.067 57.401 56.287 0.078 0.000 0.942 289 K CB 0.240 32.796 32.500 0.093 0.000 0.724 289 K HN 0.550 nan 8.250 nan 0.000 0.446 290 N N -1.935 116.817 118.700 0.085 0.000 3.185 290 N HA 0.198 4.937 4.740 -0.001 0.000 0.238 290 N C -2.215 173.339 175.510 0.074 0.000 1.451 290 N CA -0.653 52.427 53.050 0.051 0.000 0.888 290 N CB 1.036 39.578 38.487 0.091 0.000 1.413 290 N HN -0.077 nan 8.380 nan 0.000 0.511 291 F N 1.467 121.243 119.950 -0.289 0.000 2.605 291 F HA 0.674 5.200 4.527 -0.001 0.000 0.320 291 F C -1.931 173.636 175.800 -0.388 0.000 1.159 291 F CA -0.531 57.352 58.000 -0.195 0.000 0.999 291 F CB 0.801 39.750 39.000 -0.085 0.000 1.258 291 F HN 0.371 nan 8.300 nan 0.000 0.464 292 F N 3.452 123.006 119.950 -0.660 0.000 2.593 292 F HA 0.481 5.007 4.527 -0.001 0.000 0.320 292 F C -0.710 174.757 175.800 -0.554 0.000 1.060 292 F CA -0.750 56.979 58.000 -0.451 0.000 0.940 292 F CB 1.830 40.749 39.000 -0.135 0.000 1.268 292 F HN 0.337 nan 8.300 nan 0.000 0.475 293 D N 1.205 121.623 120.400 0.029 0.000 2.479 293 D HA 0.611 5.250 4.640 -0.001 0.000 0.246 293 D C -0.987 175.379 176.300 0.111 0.000 1.336 293 D CA 0.125 54.168 54.000 0.071 0.000 0.967 293 D CB 1.583 42.476 40.800 0.155 0.000 1.275 293 D HN 0.670 nan 8.370 nan 0.000 0.577 294 A N 3.310 126.193 122.820 0.106 0.000 3.891 294 A HA 0.460 4.779 4.320 -0.001 0.000 0.173 294 A C 0.949 178.530 177.584 -0.004 0.000 0.735 294 A CA -0.167 51.919 52.037 0.082 0.000 0.892 294 A CB 0.229 19.317 19.000 0.148 0.000 1.601 294 A HN 0.315 nan 8.150 nan 0.000 0.796 295 E N 0.833 121.041 120.200 0.013 0.000 2.265 295 E HA -0.023 4.326 4.350 -0.001 0.000 0.196 295 E C -0.506 176.022 176.600 -0.121 0.000 0.996 295 E CA 1.256 57.630 56.400 -0.044 0.000 0.832 295 E CB 0.034 29.724 29.700 -0.017 0.000 0.756 295 E HN 0.445 nan 8.360 nan 0.000 0.491 296 D N -1.651 118.683 120.400 -0.111 0.000 2.490 296 D HA 0.181 4.821 4.640 -0.001 0.000 0.232 296 D C -0.911 175.202 176.300 -0.312 0.000 1.053 296 D CA -0.663 53.169 54.000 -0.279 0.000 0.914 296 D CB 0.960 41.517 40.800 -0.406 0.000 1.431 296 D HN -0.119 nan 8.370 nan 0.000 0.483 297 Y N 0.664 120.866 120.300 -0.163 0.000 2.327 297 Y HA 0.273 4.822 4.550 -0.001 0.000 0.336 297 Y C -0.263 175.474 175.900 -0.271 0.000 1.035 297 Y CA -0.202 57.844 58.100 -0.090 0.000 1.165 297 Y CB 0.466 39.007 38.460 0.135 0.000 1.181 297 Y HN 0.122 nan 8.280 nan 0.000 0.494 298 Y N 3.678 124.049 120.300 0.117 0.000 2.341 298 Y HA 0.560 5.109 4.550 -0.001 0.000 0.338 298 Y C -0.426 175.533 175.900 0.098 0.000 0.965 298 Y CA -0.970 57.189 58.100 0.098 0.000 1.108 298 Y CB 1.126 39.636 38.460 0.084 0.000 1.180 298 Y HN 0.375 nan 8.280 nan 0.000 0.458 299 I N 4.381 125.102 120.570 0.253 0.000 2.437 299 I HA 0.288 4.458 4.170 -0.001 0.000 0.279 299 I C -0.852 175.337 176.117 0.119 0.000 1.028 299 I CA -0.809 60.636 61.300 0.241 0.000 1.142 299 I CB 1.087 39.221 38.000 0.225 0.000 1.266 299 I HN 0.279 nan 8.210 nan 0.000 0.461 300 V N 7.506 127.469 119.914 0.082 0.000 2.470 300 V HA 0.294 4.413 4.120 -0.001 0.000 0.276 300 V C 0.205 176.308 176.094 0.015 0.000 1.040 300 V CA -0.033 62.251 62.300 -0.027 0.000 1.008 300 V CB 0.641 32.394 31.823 -0.117 0.000 0.990 300 V HN 0.472 nan 8.190 nan 0.000 0.477 301 L N 4.226 125.444 121.223 -0.009 0.000 2.333 301 L HA 0.557 4.896 4.340 -0.001 0.000 0.263 301 L C 0.239 177.108 176.870 -0.003 0.000 1.014 301 L CA -0.884 53.959 54.840 0.005 0.000 0.820 301 L CB 2.058 44.111 42.059 -0.011 0.000 1.352 301 L HN 0.737 nan 8.230 nan 0.000 0.421 302 E N 1.465 121.672 120.200 0.011 0.000 2.392 302 E HA 0.306 4.655 4.350 -0.001 0.000 0.264 302 E C -0.878 175.713 176.600 -0.015 0.000 1.024 302 E CA -0.500 55.904 56.400 0.006 0.000 0.903 302 E CB 1.350 31.059 29.700 0.016 0.000 0.963 302 E HN 0.366 nan 8.360 nan 0.000 0.432 303 L N 3.183 124.390 121.223 -0.027 0.000 2.289 303 L HA 0.273 4.612 4.340 -0.001 0.000 0.285 303 L C -0.622 176.232 176.870 -0.027 0.000 1.049 303 L CA -0.670 54.146 54.840 -0.041 0.000 0.804 303 L CB 1.059 43.075 42.059 -0.073 0.000 1.195 303 L HN 0.610 nan 8.230 nan 0.000 0.428 304 M N 4.241 123.827 119.600 -0.024 0.000 2.080 304 M HA 0.216 4.695 4.480 -0.001 0.000 0.350 304 M C 0.894 177.186 176.300 -0.012 0.000 1.173 304 M CA -0.107 55.184 55.300 -0.016 0.000 1.052 304 M CB 1.102 33.692 32.600 -0.016 0.000 1.577 304 M HN 0.608 nan 8.290 nan 0.000 0.455 305 E N 2.117 122.314 120.200 -0.006 0.000 2.268 305 E HA -0.072 4.278 4.350 -0.001 0.000 0.195 305 E C 1.582 178.187 176.600 0.009 0.000 0.995 305 E CA 1.083 57.484 56.400 0.002 0.000 0.836 305 E CB 0.163 29.868 29.700 0.009 0.000 0.763 305 E HN 0.955 nan 8.360 nan 0.000 0.491 306 G N 0.373 109.177 108.800 0.007 0.000 2.880 306 G HA2 0.219 4.179 3.960 -0.001 0.000 0.209 306 G HA3 0.219 4.179 3.960 -0.001 0.000 0.209 306 G C 0.948 175.858 174.900 0.016 0.000 1.157 306 G CA 0.416 45.524 45.100 0.013 0.000 0.779 306 G HN 0.451 nan 8.290 nan 0.000 0.539 307 G N 0.359 109.164 108.800 0.009 0.000 2.547 307 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.271 307 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.271 307 G C -0.296 174.614 174.900 0.017 0.000 1.209 307 G CA 0.080 45.189 45.100 0.015 0.000 0.959 307 G HN 0.525 nan 8.290 nan 0.000 0.563 308 E N 0.233 120.462 120.200 0.049 0.000 2.179 308 E HA 0.481 4.830 4.350 -0.001 0.000 0.275 308 E C 1.374 178.041 176.600 0.112 0.000 0.945 308 E CA -0.769 55.674 56.400 0.072 0.000 0.792 308 E CB 1.896 31.651 29.700 0.093 0.000 1.125 308 E HN 0.430 nan 8.360 nan 0.000 0.397 309 L N 3.734 125.006 121.223 0.081 0.000 2.089 309 L HA -0.237 4.102 4.340 -0.001 0.000 0.213 309 L C 1.887 178.848 176.870 0.151 0.000 1.079 309 L CA 1.746 56.644 54.840 0.097 0.000 0.758 309 L CB -0.314 41.788 42.059 0.072 0.000 0.891 309 L HN 0.764 nan 8.230 nan 0.000 0.433 310 F N 1.508 121.479 119.950 0.035 0.000 2.085 310 F HA -0.368 4.158 4.527 -0.001 0.000 0.299 310 F C 2.277 178.109 175.800 0.054 0.000 1.096 310 F CA 2.447 60.478 58.000 0.051 0.000 1.227 310 F CB -0.292 38.733 39.000 0.042 0.000 0.983 310 F HN 0.289 nan 8.300 nan 0.000 0.482 311 D N -0.253 120.294 120.400 0.244 0.000 2.219 311 D HA -0.139 4.501 4.640 -0.001 0.000 0.205 311 D C 1.841 178.157 176.300 0.026 0.000 0.970 311 D CA 0.991 55.075 54.000 0.139 0.000 0.851 311 D CB -0.242 40.658 40.800 0.167 0.000 0.943 311 D HN 0.252 nan 8.370 nan 0.000 0.488 312 K N 0.014 120.439 120.400 0.041 0.000 2.487 312 K HA 0.059 4.379 4.320 -0.001 0.000 0.192 312 K C 1.132 177.723 176.600 -0.015 0.000 1.027 312 K CA 0.100 56.409 56.287 0.036 0.000 1.054 312 K CB 0.517 33.079 32.500 0.104 0.000 0.824 312 K HN -0.036 nan 8.250 nan 0.000 0.510 313 V N -1.211 118.650 119.914 -0.088 0.000 3.380 313 V HA 0.159 4.279 4.120 -0.001 0.000 0.277 313 V C -0.235 175.728 176.094 -0.219 0.000 1.590 313 V CA -0.319 61.904 62.300 -0.128 0.000 1.019 313 V CB 1.318 33.085 31.823 -0.093 0.000 0.828 313 V HN -0.055 nan 8.190 nan 0.000 0.427 314 V N 1.567 121.290 119.914 -0.318 0.000 2.607 314 V HA 0.670 4.790 4.120 -0.001 0.000 0.289 314 V C 1.112 177.121 176.094 -0.141 0.000 1.053 314 V CA 1.187 63.288 62.300 -0.333 0.000 0.996 314 V CB 0.906 32.435 31.823 -0.490 0.000 0.995 314 V HN 0.866 nan 8.190 nan 0.000 0.476 315 G N 5.131 113.877 108.800 -0.091 0.000 2.165 315 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.226 315 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.226 315 G C 0.399 175.276 174.900 -0.039 0.000 1.035 315 G CA 0.314 45.388 45.100 -0.042 0.000 0.744 315 G HN 1.272 nan 8.290 nan 0.000 0.501 316 N N -1.545 117.129 118.700 -0.042 0.000 2.900 316 N HA -0.177 4.563 4.740 -0.001 0.000 0.240 316 N C 1.026 176.504 175.510 -0.052 0.000 0.953 316 N CA 2.150 55.178 53.050 -0.037 0.000 0.950 316 N CB -0.919 37.550 38.487 -0.030 0.000 1.102 316 N HN 1.138 nan 8.380 nan 0.000 0.593 317 K N 1.484 121.850 120.400 -0.057 0.000 2.258 317 K HA 0.367 4.686 4.320 -0.001 0.000 0.264 317 K C 0.621 177.173 176.600 -0.080 0.000 1.007 317 K CA -0.151 56.099 56.287 -0.062 0.000 0.941 317 K CB 1.009 33.480 32.500 -0.048 0.000 0.966 317 K HN 0.262 nan 8.250 nan 0.000 0.480 318 R N 1.219 121.665 120.500 -0.090 0.000 2.836 318 R HA 0.478 4.818 4.340 -0.001 0.000 0.269 318 R C -1.102 175.135 176.300 -0.105 0.000 1.010 318 R CA -1.122 54.907 56.100 -0.119 0.000 0.930 318 R CB 0.803 31.000 30.300 -0.173 0.000 1.218 318 R HN 0.459 nan 8.270 nan 0.000 0.473 319 L N 1.460 122.612 121.223 -0.118 0.000 2.295 319 L HA 0.421 4.760 4.340 -0.001 0.000 0.285 319 L C 0.461 177.256 176.870 -0.126 0.000 1.035 319 L CA -1.011 53.761 54.840 -0.114 0.000 0.806 319 L CB 1.382 43.365 42.059 -0.128 0.000 1.214 319 L HN 0.564 nan 8.230 nan 0.000 0.426 320 K N 2.497 122.833 120.400 -0.107 0.000 2.502 320 K HA -0.201 4.119 4.320 -0.001 0.000 0.268 320 K C 1.136 177.691 176.600 -0.076 0.000 1.025 320 K CA 0.562 56.797 56.287 -0.088 0.000 1.139 320 K CB 0.421 32.873 32.500 -0.079 0.000 0.810 320 K HN 0.726 nan 8.250 nan 0.000 0.483 321 E N 3.021 123.200 120.200 -0.035 0.000 2.147 321 E HA -0.285 4.064 4.350 -0.001 0.000 0.199 321 E C 1.573 178.233 176.600 0.100 0.000 1.005 321 E CA 1.635 58.074 56.400 0.064 0.000 0.810 321 E CB 0.033 29.798 29.700 0.109 0.000 0.736 321 E HN 0.729 nan 8.360 nan 0.000 0.460 322 A N -0.076 122.750 122.820 0.010 0.000 1.930 322 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 322 A C 2.310 179.829 177.584 -0.109 0.000 1.175 322 A CA 1.848 53.857 52.037 -0.047 0.000 0.627 322 A CB -0.658 18.312 19.000 -0.050 0.000 0.815 322 A HN 0.304 nan 8.150 nan 0.000 0.443 323 T N -0.749 113.706 114.554 -0.165 0.000 2.777 323 T HA -0.162 4.187 4.350 -0.001 0.000 0.266 323 T C 1.911 176.333 174.700 -0.463 0.000 1.040 323 T CA 1.446 63.320 62.100 -0.376 0.000 1.141 323 T CB -0.691 67.924 68.868 -0.422 0.000 0.868 323 T HN 0.576 nan 8.240 nan 0.000 0.444 324 C N 1.422 120.608 119.300 -0.191 0.000 2.413 324 C HA -0.065 4.394 4.460 -0.001 0.000 0.276 324 C C 2.762 177.846 174.990 0.158 0.000 1.236 324 C CA 0.625 59.657 59.018 0.023 0.000 1.735 324 C CB -0.794 27.033 27.740 0.144 0.000 2.031 324 C HN 0.578 nan 8.230 nan 0.000 0.474 325 K N 0.460 120.882 120.400 0.038 0.000 2.026 325 K HA -0.149 4.171 4.320 -0.001 0.000 0.208 325 K C 2.111 178.670 176.600 -0.067 0.000 1.048 325 K CA 1.250 57.359 56.287 -0.296 0.000 0.929 325 K CB -0.418 31.699 32.500 -0.638 0.000 0.713 325 K HN 0.457 nan 8.250 nan 0.000 0.439 326 L N 0.474 121.680 121.223 -0.028 0.000 1.990 326 L HA -0.270 4.069 4.340 -0.001 0.000 0.213 326 L C 2.255 179.320 176.870 0.326 0.000 1.072 326 L CA 1.794 56.708 54.840 0.124 0.000 0.755 326 L CB -0.451 41.681 42.059 0.121 0.000 0.889 326 L HN 0.435 nan 8.230 nan 0.000 0.432 327 Y N -2.030 118.343 120.300 0.122 0.000 2.163 327 Y HA -0.346 4.204 4.550 -0.001 0.000 0.288 327 Y C 2.506 178.486 175.900 0.133 0.000 1.136 327 Y CA 0.944 59.116 58.100 0.120 0.000 1.147 327 Y CB -0.297 38.240 38.460 0.129 0.000 0.987 327 Y HN 0.159 nan 8.280 nan 0.000 0.509 328 F N -0.040 120.046 119.950 0.226 0.000 2.171 328 F HA -0.281 4.245 4.527 -0.001 0.000 0.300 328 F C 2.431 178.286 175.800 0.093 0.000 1.090 328 F CA 1.026 59.121 58.000 0.159 0.000 1.293 328 F CB -0.830 38.314 39.000 0.240 0.000 1.013 328 F HN 0.066 nan 8.300 nan 0.000 0.486 329 Y N 1.391 121.687 120.300 -0.006 0.000 2.053 329 Y HA -0.332 4.218 4.550 -0.001 0.000 0.277 329 Y C 2.469 178.194 175.900 -0.293 0.000 1.159 329 Y CA 2.423 60.420 58.100 -0.171 0.000 1.125 329 Y CB -1.024 37.329 38.460 -0.179 0.000 0.969 329 Y HN 0.210 nan 8.280 nan 0.000 0.492 330 Q N -0.564 119.030 119.800 -0.343 0.000 2.135 330 Q HA -0.241 4.098 4.340 -0.001 0.000 0.204 330 Q C 2.328 178.096 176.000 -0.387 0.000 0.981 330 Q CA 2.120 57.624 55.803 -0.499 0.000 0.856 330 Q CB -0.266 28.340 28.738 -0.219 0.000 0.902 330 Q HN 0.580 nan 8.270 nan 0.000 0.425 331 M N -0.024 119.396 119.600 -0.300 0.000 2.175 331 M HA -0.153 4.326 4.480 -0.001 0.000 0.264 331 M C 2.001 178.055 176.300 -0.410 0.000 1.063 331 M CA 1.234 56.348 55.300 -0.311 0.000 1.119 331 M CB -0.103 32.333 32.600 -0.273 0.000 1.377 331 M HN 0.204 nan 8.290 nan 0.000 0.415 332 L N -0.118 120.791 121.223 -0.522 0.000 2.005 332 L HA -0.205 4.135 4.340 -0.001 0.000 0.207 332 L C 2.358 179.002 176.870 -0.376 0.000 1.072 332 L CA 1.159 55.726 54.840 -0.455 0.000 0.744 332 L CB -0.650 41.163 42.059 -0.410 0.000 0.895 332 L HN 0.326 nan 8.230 nan 0.000 0.433 333 L N -0.389 120.559 121.223 -0.460 0.000 2.013 333 L HA -0.261 4.078 4.340 -0.001 0.000 0.212 333 L C 2.909 179.589 176.870 -0.317 0.000 1.073 333 L CA 1.377 55.982 54.840 -0.393 0.000 0.753 333 L CB -0.929 40.813 42.059 -0.528 0.000 0.890 333 L HN 0.285 nan 8.230 nan 0.000 0.432 334 A N -0.034 122.582 122.820 -0.340 0.000 1.851 334 A HA -0.179 4.140 4.320 -0.001 0.000 0.216 334 A C 2.334 179.798 177.584 -0.201 0.000 1.195 334 A CA 2.138 54.000 52.037 -0.291 0.000 0.622 334 A CB -1.003 17.861 19.000 -0.225 0.000 0.831 334 A HN 0.188 nan 8.150 nan 0.000 0.444 335 V N -0.145 119.620 119.914 -0.248 0.000 2.343 335 V HA -0.331 3.788 4.120 -0.001 0.000 0.247 335 V C 2.730 178.550 176.094 -0.458 0.000 1.051 335 V CA 2.407 64.508 62.300 -0.332 0.000 1.036 335 V CB -0.886 30.704 31.823 -0.388 0.000 0.654 335 V HN 0.735 nan 8.190 nan 0.000 0.451 336 Q N -1.057 118.545 119.800 -0.330 0.000 2.061 336 Q HA -0.279 4.061 4.340 -0.001 0.000 0.204 336 Q C 2.206 178.153 176.000 -0.090 0.000 0.984 336 Q CA 2.443 58.123 55.803 -0.204 0.000 0.846 336 Q CB -0.341 28.319 28.738 -0.131 0.000 0.902 336 Q HN 0.775 nan 8.270 nan 0.000 0.421 337 Y N 0.571 120.749 120.300 -0.204 0.000 2.128 337 Y HA -0.285 4.265 4.550 -0.001 0.000 0.284 337 Y C 1.756 177.578 175.900 -0.130 0.000 1.154 337 Y CA 1.805 59.803 58.100 -0.170 0.000 1.149 337 Y CB -0.188 38.108 38.460 -0.273 0.000 0.976 337 Y HN 0.105 nan 8.280 nan 0.000 0.505 338 L N -0.639 120.611 121.223 0.045 0.000 1.970 338 L HA -0.344 3.996 4.340 -0.001 0.000 0.212 338 L C 2.520 179.400 176.870 0.017 0.000 1.071 338 L CA 2.066 56.904 54.840 -0.004 0.000 0.751 338 L CB -1.044 41.041 42.059 0.044 0.000 0.889 338 L HN 0.384 nan 8.230 nan 0.000 0.432 339 H N -0.344 118.681 119.070 -0.075 0.000 2.353 339 H HA -0.225 4.330 4.556 -0.001 0.000 0.298 339 H C 2.239 177.499 175.328 -0.114 0.000 1.103 339 H CA 1.494 57.499 56.048 -0.072 0.000 1.293 339 H CB 0.040 29.778 29.762 -0.040 0.000 1.372 339 H HN 0.546 nan 8.280 nan 0.000 0.501 340 E N 0.718 120.899 120.200 -0.032 0.000 2.274 340 E HA -0.099 4.250 4.350 -0.001 0.000 0.194 340 E C 0.960 177.443 176.600 -0.196 0.000 0.996 340 E CA 0.664 56.992 56.400 -0.121 0.000 0.840 340 E CB -0.006 29.606 29.700 -0.147 0.000 0.772 340 E HN 0.431 nan 8.360 nan 0.000 0.491 341 N N 0.794 119.335 118.700 -0.264 0.000 2.295 341 N HA 0.065 4.805 4.740 -0.001 0.000 0.221 341 N C 0.337 175.748 175.510 -0.165 0.000 1.129 341 N CA 0.649 53.543 53.050 -0.260 0.000 0.836 341 N CB 1.083 39.342 38.487 -0.380 0.000 1.040 341 N HN 0.398 nan 8.380 nan 0.000 0.494 342 G N 1.416 110.145 108.800 -0.118 0.000 2.249 342 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.273 342 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.273 342 G C -0.050 174.798 174.900 -0.086 0.000 1.036 342 G CA 0.057 45.101 45.100 -0.093 0.000 0.824 342 G HN 0.372 nan 8.290 nan 0.000 0.504 343 I N 0.252 120.779 120.570 -0.072 0.000 2.389 343 I HA 0.476 4.646 4.170 -0.001 0.000 0.288 343 I C 0.322 176.466 176.117 0.045 0.000 0.999 343 I CA -0.963 60.304 61.300 -0.056 0.000 1.129 343 I CB 1.647 39.559 38.000 -0.146 0.000 1.288 343 I HN -0.041 nan 8.210 nan 0.000 0.444 344 I N 5.604 126.194 120.570 0.034 0.000 2.354 344 I HA 0.171 4.340 4.170 -0.001 0.000 0.292 344 I C 1.305 177.515 176.117 0.155 0.000 0.989 344 I CA -0.435 60.922 61.300 0.094 0.000 1.188 344 I CB 1.442 39.429 38.000 -0.021 0.000 1.342 344 I HN 0.692 nan 8.210 nan 0.000 0.457 345 H N 6.812 125.990 119.070 0.181 0.000 2.270 345 H HA -0.079 4.476 4.556 -0.001 0.000 0.299 345 H C 1.250 176.656 175.328 0.131 0.000 1.077 345 H CA 2.226 58.375 56.048 0.169 0.000 1.294 345 H CB 0.405 30.263 29.762 0.159 0.000 1.371 345 H HN 0.623 nan 8.280 nan 0.000 0.491 346 R N -0.945 119.750 120.500 0.325 0.000 3.749 346 R HA -0.197 4.143 4.340 -0.001 0.000 0.476 346 R C -0.424 176.037 176.300 0.269 0.000 0.814 346 R CA 1.355 57.592 56.100 0.228 0.000 1.494 346 R CB -1.285 29.086 30.300 0.119 0.000 2.164 346 R HN 0.412 nan 8.270 nan 0.000 0.473 347 D N -0.134 120.545 120.400 0.466 0.000 3.078 347 D HA 0.182 4.821 4.640 -0.001 0.000 0.363 347 D C -1.324 175.084 176.300 0.179 0.000 1.391 347 D CA -0.365 53.822 54.000 0.311 0.000 0.754 347 D CB 0.412 41.346 40.800 0.225 0.000 1.238 347 D HN -0.039 nan 8.370 nan 0.000 0.500 348 L N 2.200 123.403 121.223 -0.033 0.000 2.360 348 L HA 0.423 4.762 4.340 -0.001 0.000 0.276 348 L C 0.173 176.867 176.870 -0.293 0.000 1.121 348 L CA 0.619 55.258 54.840 -0.336 0.000 0.845 348 L CB 0.246 42.148 42.059 -0.262 0.000 1.143 348 L HN 0.244 nan 8.230 nan 0.000 0.452 349 K N 2.952 123.139 120.400 -0.356 0.000 2.579 349 K HA 0.497 4.817 4.320 -0.001 0.000 0.284 349 K C -2.739 173.710 176.600 -0.252 0.000 0.990 349 K CA -1.576 54.361 56.287 -0.584 0.000 0.880 349 K CB 0.861 32.791 32.500 -0.949 0.000 1.488 349 K HN -0.012 nan 8.250 nan 0.000 0.425 350 P HA -0.241 nan 4.420 nan 0.000 0.217 350 P C 0.600 177.965 177.300 0.107 0.000 1.148 350 P CA 1.377 64.526 63.100 0.081 0.000 0.828 350 P CB 0.080 31.917 31.700 0.229 0.000 0.783 351 E N -0.061 120.177 120.200 0.064 0.000 2.478 351 E HA -0.120 4.229 4.350 -0.001 0.000 0.198 351 E C 0.367 176.941 176.600 -0.043 0.000 1.046 351 E CA 0.906 57.295 56.400 -0.019 0.000 0.870 351 E CB -1.005 28.579 29.700 -0.194 0.000 0.818 351 E HN 0.471 nan 8.360 nan 0.000 0.527 352 N N -0.039 118.630 118.700 -0.053 0.000 2.365 352 N HA 0.106 4.845 4.740 -0.001 0.000 0.257 352 N C -0.885 174.592 175.510 -0.055 0.000 1.287 352 N CA -0.376 52.646 53.050 -0.046 0.000 0.882 352 N CB 0.731 39.206 38.487 -0.019 0.000 1.250 352 N HN -0.139 nan 8.380 nan 0.000 0.507 353 V N 1.677 121.561 119.914 -0.050 0.000 2.333 353 V HA 0.379 4.499 4.120 -0.001 0.000 0.274 353 V C -0.057 176.005 176.094 -0.053 0.000 1.028 353 V CA -0.645 61.621 62.300 -0.057 0.000 0.851 353 V CB 0.921 32.714 31.823 -0.050 0.000 1.000 353 V HN 0.260 nan 8.190 nan 0.000 0.456 354 L N 6.006 127.193 121.223 -0.060 0.000 2.334 354 L HA 0.633 4.973 4.340 -0.001 0.000 0.275 354 L C -0.419 176.398 176.870 -0.089 0.000 1.036 354 L CA -0.569 54.239 54.840 -0.054 0.000 0.807 354 L CB 1.577 43.615 42.059 -0.035 0.000 1.231 354 L HN 0.408 nan 8.230 nan 0.000 0.438 355 L N 0.915 122.090 121.223 -0.080 0.000 2.331 355 L HA 0.395 4.734 4.340 -0.001 0.000 0.275 355 L C 0.931 177.776 176.870 -0.042 0.000 1.022 355 L CA -0.423 54.356 54.840 -0.102 0.000 0.812 355 L CB 1.832 43.831 42.059 -0.101 0.000 1.257 355 L HN 0.718 nan 8.230 nan 0.000 0.435 356 S N -1.043 114.639 115.700 -0.029 0.000 2.575 356 S HA 0.179 4.649 4.470 -0.001 0.000 0.215 356 S C 0.447 175.052 174.600 0.008 0.000 0.966 356 S CA 0.165 58.362 58.200 -0.005 0.000 0.911 356 S CB -0.119 63.081 63.200 0.001 0.000 0.780 356 S HN 0.780 nan 8.310 nan 0.000 0.514 357 S N -0.279 115.430 115.700 0.016 0.000 2.636 357 S HA 0.442 4.911 4.470 -0.001 0.000 0.266 357 S C -0.647 173.976 174.600 0.037 0.000 1.147 357 S CA -0.798 57.417 58.200 0.026 0.000 0.815 357 S CB 0.835 64.052 63.200 0.029 0.000 1.119 357 S HN -0.040 nan 8.310 nan 0.000 0.470 358 Q N 0.394 120.217 119.800 0.038 0.000 2.403 358 Q HA 0.369 4.709 4.340 -0.001 0.000 0.203 358 Q C -0.040 175.991 176.000 0.053 0.000 0.932 358 Q CA 0.357 56.187 55.803 0.045 0.000 0.945 358 Q CB -0.126 28.634 28.738 0.037 0.000 1.045 358 Q HN 0.684 nan 8.270 nan 0.000 0.511 359 E N 0.512 120.744 120.200 0.053 0.000 2.413 359 E HA -0.087 4.262 4.350 -0.001 0.000 0.263 359 E C 0.600 177.256 176.600 0.093 0.000 1.015 359 E CA 0.186 56.622 56.400 0.060 0.000 0.916 359 E CB 0.616 30.349 29.700 0.054 0.000 0.947 359 E HN 0.182 nan 8.360 nan 0.000 0.440 360 E N 2.098 122.352 120.200 0.089 0.000 2.072 360 E HA -0.129 4.221 4.350 -0.001 0.000 0.190 360 E C -0.357 176.350 176.600 0.179 0.000 0.982 360 E CA 0.686 57.157 56.400 0.119 0.000 0.803 360 E CB 0.269 29.999 29.700 0.051 0.000 0.755 360 E HN 0.487 nan 8.360 nan 0.000 0.453 361 D N 0.590 121.066 120.400 0.127 0.000 2.317 361 D HA 0.174 4.814 4.640 -0.001 0.000 0.252 361 D C -0.292 176.106 176.300 0.163 0.000 1.174 361 D CA 0.151 54.243 54.000 0.153 0.000 0.866 361 D CB 0.894 41.747 40.800 0.088 0.000 1.127 361 D HN 0.245 nan 8.370 nan 0.000 0.467 362 C N 0.427 119.859 119.300 0.222 0.000 3.176 362 C HA 0.382 4.842 4.460 -0.001 0.000 0.343 362 C C -0.961 174.111 174.990 0.137 0.000 1.332 362 C CA -1.244 57.860 59.018 0.143 0.000 1.200 362 C CB 0.085 27.882 27.740 0.096 0.000 1.440 362 C HN 0.506 nan 8.230 nan 0.000 0.458 363 L N 2.114 123.389 121.223 0.086 0.000 2.410 363 L HA 0.337 4.677 4.340 -0.001 0.000 0.273 363 L C -0.006 176.865 176.870 0.001 0.000 1.152 363 L CA -0.112 54.785 54.840 0.095 0.000 0.855 363 L CB 0.375 42.477 42.059 0.071 0.000 1.129 363 L HN 0.500 nan 8.230 nan 0.000 0.463 364 I N 4.208 124.771 120.570 -0.011 0.000 2.440 364 I HA 0.311 4.481 4.170 -0.001 0.000 0.294 364 I C 0.208 176.304 176.117 -0.036 0.000 0.995 364 I CA -0.418 60.816 61.300 -0.110 0.000 1.306 364 I CB 1.272 39.181 38.000 -0.152 0.000 1.407 364 I HN 0.528 nan 8.210 nan 0.000 0.501 365 K N 6.287 126.658 120.400 -0.048 0.000 2.468 365 K HA 0.595 4.915 4.320 -0.001 0.000 0.252 365 K C -0.991 175.598 176.600 -0.019 0.000 0.932 365 K CA -0.698 55.580 56.287 -0.015 0.000 0.794 365 K CB 2.823 35.328 32.500 0.007 0.000 1.241 365 K HN 0.385 nan 8.250 nan 0.000 0.428 366 I N 1.930 122.504 120.570 0.006 0.000 2.566 366 I HA 0.330 4.499 4.170 -0.001 0.000 0.303 366 I C 0.185 176.352 176.117 0.084 0.000 0.983 366 I CA -0.205 61.114 61.300 0.031 0.000 1.235 366 I CB 1.891 39.910 38.000 0.032 0.000 1.386 366 I HN 0.716 nan 8.210 nan 0.000 0.494 367 T N -0.213 114.379 114.554 0.063 0.000 2.841 367 T HA 0.356 4.706 4.350 -0.001 0.000 0.296 367 T C -1.319 173.335 174.700 -0.076 0.000 1.166 367 T CA -0.842 61.215 62.100 -0.071 0.000 1.007 367 T CB 1.868 70.671 68.868 -0.108 0.000 1.253 367 T HN 0.675 nan 8.240 nan 0.000 0.511 368 D N 1.018 121.132 120.400 -0.476 0.000 3.585 368 D HA -0.111 4.528 4.640 -0.001 0.000 0.251 368 D C -0.714 175.263 176.300 -0.538 0.000 1.065 368 D CA 0.548 54.286 54.000 -0.436 0.000 1.048 368 D CB -1.291 39.423 40.800 -0.143 0.000 0.952 368 D HN 0.491 nan 8.370 nan 0.000 0.421 389 T N 0.312 114.810 114.554 -0.094 0.000 2.848 389 T HA -0.145 4.205 4.350 -0.001 0.000 0.269 389 T C 1.246 175.840 174.700 -0.177 0.000 1.081 389 T CA 1.663 63.620 62.100 -0.238 0.000 1.125 389 T CB -0.458 68.075 68.868 -0.559 0.000 0.848 389 T HN 0.352 nan 8.240 nan 0.000 0.503 390 Y N -0.203 120.248 120.300 0.252 0.000 2.462 390 Y HA 0.386 4.936 4.550 -0.001 0.000 0.261 390 Y C 0.964 177.101 175.900 0.395 0.000 1.146 390 Y CA -0.742 57.541 58.100 0.305 0.000 1.283 390 Y CB 0.051 38.641 38.460 0.217 0.000 1.090 390 Y HN 0.088 nan 8.280 nan 0.000 0.526 391 L N 1.643 123.080 121.223 0.357 0.000 2.455 391 L HA 0.180 4.519 4.340 -0.001 0.000 0.272 391 L C 0.761 177.621 176.870 -0.017 0.000 1.174 391 L CA -0.127 54.823 54.840 0.182 0.000 0.869 391 L CB 0.198 42.297 42.059 0.068 0.000 1.130 391 L HN 0.182 nan 8.230 nan 0.000 0.474 392 A N 7.719 130.380 122.820 -0.265 0.000 2.445 392 A HA 0.278 4.597 4.320 -0.001 0.000 0.242 392 A C -1.197 175.928 177.584 -0.764 0.000 1.075 392 A CA -0.942 50.521 52.037 -0.956 0.000 0.777 392 A CB -0.103 18.608 19.000 -0.481 0.000 1.013 392 A HN 0.660 nan 8.150 nan 0.000 0.493 393 P HA -0.209 nan 4.420 nan 0.000 0.218 393 P C 1.094 178.182 177.300 -0.353 0.000 1.149 393 P CA 1.585 64.328 63.100 -0.595 0.000 0.817 393 P CB 0.052 31.388 31.700 -0.606 0.000 0.785 394 E N 0.576 120.581 120.200 -0.325 0.000 2.204 394 E HA -0.075 4.275 4.350 -0.001 0.000 0.194 394 E C 1.730 178.244 176.600 -0.143 0.000 0.989 394 E CA 1.124 57.412 56.400 -0.186 0.000 0.824 394 E CB -1.195 28.422 29.700 -0.139 0.000 0.756 394 E HN 0.113 nan 8.360 nan 0.000 0.477 395 V N 1.385 121.203 119.914 -0.159 0.000 2.719 395 V HA -0.114 4.006 4.120 -0.001 0.000 0.252 395 V C 2.297 178.333 176.094 -0.096 0.000 1.065 395 V CA 0.929 63.168 62.300 -0.102 0.000 1.086 395 V CB -0.486 31.291 31.823 -0.078 0.000 0.700 395 V HN 0.170 nan 8.190 nan 0.000 0.467 396 L N 0.083 121.225 121.223 -0.135 0.000 2.682 396 L HA 0.173 4.513 4.340 -0.001 0.000 0.240 396 L C 0.018 176.830 176.870 -0.097 0.000 1.178 396 L CA 0.198 54.971 54.840 -0.112 0.000 0.970 396 L CB -0.048 41.925 42.059 -0.142 0.000 1.179 396 L HN 0.161 nan 8.230 nan 0.000 0.435 406 R N 0.561 121.000 120.500 -0.103 0.000 2.096 406 R HA 0.097 4.437 4.340 -0.001 0.000 0.235 406 R C 1.824 178.156 176.300 0.054 0.000 1.127 406 R CA 1.417 57.413 56.100 -0.174 0.000 0.968 406 R CB -0.159 29.995 30.300 -0.244 0.000 0.861 406 R HN 0.224 nan 8.270 nan 0.000 0.440 407 A N 0.641 123.506 122.820 0.075 0.000 1.986 407 A HA -0.156 4.163 4.320 -0.001 0.000 0.220 407 A C 2.284 179.986 177.584 0.196 0.000 1.171 407 A CA 1.487 53.611 52.037 0.146 0.000 0.640 407 A CB -0.580 18.486 19.000 0.110 0.000 0.811 407 A HN 0.142 nan 8.150 nan 0.000 0.451 408 V N 0.634 120.635 119.914 0.144 0.000 2.282 408 V HA -0.309 3.811 4.120 -0.001 0.000 0.249 408 V C 2.214 178.469 176.094 0.269 0.000 1.057 408 V CA 2.502 64.906 62.300 0.173 0.000 1.032 408 V CB -0.757 31.132 31.823 0.109 0.000 0.645 408 V HN 0.545 nan 8.190 nan 0.000 0.447 409 D N -0.942 119.617 120.400 0.264 0.000 2.144 409 D HA -0.139 4.501 4.640 -0.001 0.000 0.200 409 D C 2.140 178.598 176.300 0.263 0.000 0.978 409 D CA 1.533 55.701 54.000 0.281 0.000 0.833 409 D CB -0.444 40.581 40.800 0.374 0.000 0.961 409 D HN 0.470 nan 8.370 nan 0.000 0.470 410 C N 0.720 120.194 119.300 0.290 0.000 2.446 410 C HA -0.107 4.352 4.460 -0.001 0.000 0.277 410 C C 2.499 177.677 174.990 0.314 0.000 1.275 410 C CA -0.133 59.051 59.018 0.278 0.000 1.727 410 C CB -1.036 26.871 27.740 0.280 0.000 2.010 410 C HN 0.527 nan 8.230 nan 0.000 0.486 411 W N 1.609 123.009 121.300 0.167 0.000 2.355 411 W HA -0.168 4.492 4.660 -0.001 0.000 0.309 411 W C 2.273 178.906 176.519 0.191 0.000 1.206 411 W CA 1.841 59.283 57.345 0.163 0.000 1.284 411 W CB -0.757 28.783 29.460 0.134 0.000 1.145 411 W HN 0.284 nan 8.180 nan 0.000 0.502 412 S N 1.555 117.479 115.700 0.374 0.000 2.365 412 S HA -0.237 4.232 4.470 -0.001 0.000 0.225 412 S C 1.933 176.636 174.600 0.173 0.000 1.039 412 S CA 2.043 60.407 58.200 0.274 0.000 1.033 412 S CB -0.743 62.607 63.200 0.250 0.000 0.887 412 S HN 0.269 nan 8.310 nan 0.000 0.447 413 L N 0.983 122.321 121.223 0.191 0.000 2.046 413 L HA -0.070 4.270 4.340 -0.001 0.000 0.208 413 L C 2.752 179.810 176.870 0.314 0.000 1.077 413 L CA 1.236 56.256 54.840 0.301 0.000 0.747 413 L CB -1.215 41.020 42.059 0.295 0.000 0.896 413 L HN 0.403 nan 8.230 nan 0.000 0.432 414 G N 0.038 108.915 108.800 0.128 0.000 2.553 414 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.218 414 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.218 414 G C 1.573 176.404 174.900 -0.116 0.000 1.195 414 G CA 1.320 46.374 45.100 -0.076 0.000 0.779 414 G HN 0.206 nan 8.290 nan 0.000 0.577 415 V N 1.270 121.081 119.914 -0.172 0.000 2.282 415 V HA -0.234 3.886 4.120 -0.001 0.000 0.249 415 V C 2.809 178.977 176.094 0.124 0.000 1.057 415 V CA 1.894 64.157 62.300 -0.060 0.000 1.032 415 V CB -0.538 31.311 31.823 0.043 0.000 0.645 415 V HN 0.417 nan 8.190 nan 0.000 0.447 416 I N -0.742 119.939 120.570 0.184 0.000 2.208 416 I HA -0.271 3.898 4.170 -0.001 0.000 0.245 416 I C 2.450 178.649 176.117 0.136 0.000 1.097 416 I CA 1.554 62.973 61.300 0.198 0.000 1.363 416 I CB -0.283 37.833 38.000 0.193 0.000 1.051 416 I HN 0.292 nan 8.210 nan 0.000 0.413 417 L N -0.150 121.113 121.223 0.066 0.000 2.046 417 L HA -0.271 4.069 4.340 -0.001 0.000 0.208 417 L C 2.590 179.384 176.870 -0.127 0.000 1.077 417 L CA 1.766 56.506 54.840 -0.166 0.000 0.747 417 L CB -0.373 41.331 42.059 -0.591 0.000 0.896 417 L HN 0.195 nan 8.230 nan 0.000 0.432 418 F N 0.629 120.455 119.950 -0.206 0.000 2.095 418 F HA -0.295 4.231 4.527 -0.001 0.000 0.298 418 F C 2.308 177.965 175.800 -0.239 0.000 1.104 418 F CA 1.837 59.737 58.000 -0.166 0.000 1.232 418 F CB -0.063 38.792 39.000 -0.241 0.000 0.987 418 F HN -0.029 nan 8.300 nan 0.000 0.475 419 I N -1.043 119.589 120.570 0.103 0.000 2.315 419 I HA -0.329 3.840 4.170 -0.001 0.000 0.248 419 I C 2.425 178.470 176.117 -0.122 0.000 1.117 419 I CA 0.829 62.129 61.300 0.001 0.000 1.404 419 I CB -0.598 37.455 38.000 0.089 0.000 1.071 419 I HN 0.295 nan 8.210 nan 0.000 0.419 420 C N 0.558 119.801 119.300 -0.095 0.000 2.453 420 C HA -0.118 4.341 4.460 -0.001 0.000 0.277 420 C C 2.688 177.537 174.990 -0.235 0.000 1.262 420 C CA 0.664 59.620 59.018 -0.102 0.000 1.718 420 C CB -0.880 26.857 27.740 -0.006 0.000 2.031 420 C HN 0.440 nan 8.230 nan 0.000 0.480 421 L N 1.153 122.150 121.223 -0.378 0.000 2.131 421 L HA -0.063 4.276 4.340 -0.001 0.000 0.206 421 L C 2.676 179.064 176.870 -0.803 0.000 1.087 421 L CA 1.856 56.361 54.840 -0.560 0.000 0.767 421 L CB -0.471 41.180 42.059 -0.679 0.000 0.917 421 L HN 0.487 nan 8.230 nan 0.000 0.441 422 S N -1.286 113.839 115.700 -0.957 0.000 2.468 422 S HA 0.163 4.633 4.470 -0.001 0.000 0.226 422 S C 1.657 175.979 174.600 -0.464 0.000 1.051 422 S CA 0.554 58.123 58.200 -1.052 0.000 0.943 422 S CB 0.655 62.914 63.200 -1.567 0.000 0.810 422 S HN 0.447 nan 8.310 nan 0.000 0.509 423 G N 0.560 109.167 108.800 -0.322 0.000 2.176 423 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.253 423 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.253 423 G C -0.074 174.837 174.900 0.019 0.000 0.979 423 G CA 0.514 45.537 45.100 -0.128 0.000 0.641 423 G HN 1.196 nan 8.290 nan 0.000 0.530 424 Y N -1.114 119.152 120.300 -0.056 0.000 2.609 424 Y HA 0.863 5.413 4.550 -0.001 0.000 0.342 424 Y C -2.894 173.110 175.900 0.173 0.000 1.058 424 Y CA -3.003 55.121 58.100 0.040 0.000 1.055 424 Y CB 1.202 39.684 38.460 0.038 0.000 1.292 424 Y HN 0.058 nan 8.280 nan 0.000 0.476 425 P HA 0.237 nan 4.420 nan 0.000 0.282 425 P C -2.368 174.836 177.300 -0.161 0.000 1.249 425 P CA -2.020 61.087 63.100 0.012 0.000 0.806 425 P CB 1.676 33.390 31.700 0.025 0.000 0.984 426 P HA -0.042 nan 4.420 nan 0.000 0.220 426 P C -0.340 176.298 177.300 -1.103 0.000 1.148 426 P CA 1.380 63.563 63.100 -1.529 0.000 0.803 426 P CB 0.039 30.376 31.700 -2.271 0.000 0.782 427 F N -1.180 118.701 119.950 -0.115 0.000 2.557 427 F HA 0.565 5.092 4.527 -0.001 0.000 0.316 427 F C 0.504 176.306 175.800 0.003 0.000 1.141 427 F CA -0.801 57.190 58.000 -0.014 0.000 0.922 427 F CB 1.743 40.746 39.000 0.007 0.000 1.194 427 F HN -0.305 nan 8.300 nan 0.000 0.443 428 S N 0.681 116.489 115.700 0.180 0.000 2.806 428 S HA 0.615 5.084 4.470 -0.001 0.000 0.306 428 S C -0.878 173.782 174.600 0.101 0.000 1.167 428 S CA -0.632 57.640 58.200 0.121 0.000 0.847 428 S CB 1.698 64.959 63.200 0.102 0.000 1.216 428 S HN 0.573 nan 8.310 nan 0.000 0.532 435 S N 1.718 117.427 115.700 0.016 0.000 2.573 435 S HA 0.226 4.696 4.470 -0.001 0.000 0.277 435 S C 1.015 175.627 174.600 0.021 0.000 1.346 435 S CA 0.265 58.474 58.200 0.014 0.000 1.034 435 S CB 0.610 63.811 63.200 0.001 0.000 0.879 435 S HN 1.102 nan 8.310 nan 0.000 0.528 436 L N 1.731 122.968 121.223 0.023 0.000 2.093 436 L HA -0.053 4.286 4.340 -0.001 0.000 0.208 436 L C 2.348 179.202 176.870 -0.027 0.000 1.085 436 L CA 2.114 56.972 54.840 0.029 0.000 0.755 436 L CB -1.135 40.946 42.059 0.036 0.000 0.904 436 L HN 1.036 nan 8.230 nan 0.000 0.435 437 K N -0.108 120.269 120.400 -0.039 0.000 2.026 437 K HA -0.218 4.102 4.320 -0.001 0.000 0.208 437 K C 1.699 178.248 176.600 -0.085 0.000 1.048 437 K CA 1.867 58.109 56.287 -0.074 0.000 0.929 437 K CB -0.039 32.429 32.500 -0.053 0.000 0.713 437 K HN 0.333 nan 8.250 nan 0.000 0.439 438 D N 0.803 121.175 120.400 -0.046 0.000 2.116 438 D HA -0.201 4.439 4.640 -0.001 0.000 0.193 438 D C 2.059 178.341 176.300 -0.030 0.000 0.998 438 D CA 1.424 55.404 54.000 -0.033 0.000 0.836 438 D CB -0.188 40.606 40.800 -0.009 0.000 0.951 438 D HN 0.380 nan 8.370 nan 0.000 0.449 439 Q N -0.092 119.703 119.800 -0.008 0.000 2.084 439 Q HA -0.092 4.247 4.340 -0.001 0.000 0.202 439 Q C 2.491 178.435 176.000 -0.093 0.000 0.978 439 Q CA 0.889 56.723 55.803 0.052 0.000 0.844 439 Q CB -0.002 28.855 28.738 0.198 0.000 0.898 439 Q HN 0.366 nan 8.270 nan 0.000 0.426 440 I N 0.394 120.753 120.570 -0.351 0.000 2.193 440 I HA -0.234 3.936 4.170 -0.001 0.000 0.240 440 I C 2.559 178.493 176.117 -0.305 0.000 1.084 440 I CA 1.532 62.457 61.300 -0.624 0.000 1.365 440 I CB -0.642 37.010 38.000 -0.580 0.000 1.064 440 I HN 0.340 nan 8.210 nan 0.000 0.410 441 T N -1.667 112.757 114.554 -0.216 0.000 2.881 441 T HA -0.141 4.209 4.350 -0.001 0.000 0.270 441 T C 1.770 176.419 174.700 -0.084 0.000 1.068 441 T CA 1.395 63.399 62.100 -0.161 0.000 1.131 441 T CB -0.579 68.216 68.868 -0.121 0.000 0.871 441 T HN 0.439 nan 8.240 nan 0.000 0.479 442 S N 0.456 116.131 115.700 -0.042 0.000 2.575 442 S HA 0.410 4.879 4.470 -0.001 0.000 0.215 442 S C 1.874 176.516 174.600 0.071 0.000 0.966 442 S CA 0.311 58.516 58.200 0.009 0.000 0.911 442 S CB -0.730 62.477 63.200 0.012 0.000 0.780 442 S HN 1.141 nan 8.310 nan 0.000 0.514 443 G N 1.660 110.534 108.800 0.122 0.000 2.296 443 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.282 443 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.282 443 G C -0.072 175.031 174.900 0.338 0.000 1.014 443 G CA 0.511 45.804 45.100 0.322 0.000 0.812 443 G HN 0.585 nan 8.290 nan 0.000 0.508 444 K N 0.572 121.122 120.400 0.250 0.000 2.231 444 K HA 0.356 4.676 4.320 -0.001 0.000 0.255 444 K C 0.660 177.330 176.600 0.116 0.000 1.108 444 K CA -0.814 55.505 56.287 0.054 0.000 0.997 444 K CB 0.131 32.619 32.500 -0.021 0.000 1.549 444 K HN 0.540 nan 8.250 nan 0.000 0.419 445 Y N 0.005 120.376 120.300 0.118 0.000 2.457 445 Y HA 0.043 4.592 4.550 -0.001 0.000 0.341 445 Y C 0.305 176.159 175.900 -0.076 0.000 1.240 445 Y CA -1.266 56.654 58.100 -0.301 0.000 1.437 445 Y CB 0.186 38.267 38.460 -0.631 0.000 1.328 445 Y HN 0.351 nan 8.280 nan 0.000 0.588 446 N N 3.152 121.891 118.700 0.064 0.000 2.399 446 N HA 0.065 4.805 4.740 -0.001 0.000 0.259 446 N C -1.811 174.048 175.510 0.582 0.000 1.160 446 N CA -0.358 52.839 53.050 0.245 0.000 0.946 446 N CB -0.326 38.291 38.487 0.216 0.000 1.156 446 N HN 0.660 nan 8.380 nan 0.000 0.489 447 F N 5.548 125.665 119.950 0.279 0.000 2.361 447 F HA 0.503 5.029 4.527 -0.001 0.000 0.364 447 F C -0.591 175.367 175.800 0.263 0.000 1.120 447 F CA -1.055 57.140 58.000 0.326 0.000 1.102 447 F CB 0.481 39.535 39.000 0.091 0.000 1.183 447 F HN 0.352 nan 8.300 nan 0.000 0.476 448 I N 9.767 130.286 120.570 -0.084 0.000 2.307 448 I HA 0.248 4.418 4.170 -0.001 0.000 0.289 448 I C -1.487 174.409 176.117 -0.369 0.000 1.021 448 I CA -1.929 59.271 61.300 -0.166 0.000 1.224 448 I CB 1.258 39.131 38.000 -0.213 0.000 1.376 448 I HN 0.483 nan 8.210 nan 0.000 0.470 449 P HA -0.191 nan 4.420 nan 0.000 0.216 449 P C 1.005 178.274 177.300 -0.051 0.000 1.153 449 P CA 1.508 64.548 63.100 -0.101 0.000 0.858 449 P CB 0.330 32.100 31.700 0.117 0.000 0.789 450 E N -0.383 119.783 120.200 -0.058 0.000 2.160 450 E HA -0.108 4.241 4.350 -0.001 0.000 0.195 450 E C 2.062 178.610 176.600 -0.086 0.000 0.991 450 E CA 0.919 57.285 56.400 -0.057 0.000 0.810 450 E CB -1.149 28.512 29.700 -0.064 0.000 0.742 450 E HN 0.123 nan 8.360 nan 0.000 0.466 451 V N -1.059 118.783 119.914 -0.119 0.000 2.535 451 V HA -0.115 4.005 4.120 -0.001 0.000 0.246 451 V C 1.394 177.300 176.094 -0.314 0.000 1.045 451 V CA 1.197 63.374 62.300 -0.205 0.000 1.058 451 V CB -0.357 31.365 31.823 -0.169 0.000 0.689 451 V HN 0.360 nan 8.190 nan 0.000 0.461 452 W N -0.095 121.047 121.300 -0.263 0.000 2.737 452 W HA 0.289 4.949 4.660 -0.001 0.000 0.262 452 W C 2.460 178.906 176.519 -0.122 0.000 1.282 452 W CA 0.691 57.887 57.345 -0.248 0.000 1.386 452 W CB -0.344 28.895 29.460 -0.367 0.000 1.099 452 W HN 0.149 nan 8.180 nan 0.000 0.621 453 A N 1.357 124.235 122.820 0.096 0.000 1.997 453 A HA -0.290 4.030 4.320 -0.001 0.000 0.221 453 A C 1.821 179.424 177.584 0.032 0.000 1.172 453 A CA 2.212 54.294 52.037 0.075 0.000 0.645 453 A CB -0.764 18.260 19.000 0.040 0.000 0.813 453 A HN 0.544 nan 8.150 nan 0.000 0.454 454 E N -0.699 119.487 120.200 -0.023 0.000 2.479 454 E HA 0.211 4.561 4.350 -0.001 0.000 0.193 454 E C -0.326 176.242 176.600 -0.053 0.000 1.049 454 E CA -0.028 56.347 56.400 -0.042 0.000 0.870 454 E CB -0.091 29.567 29.700 -0.070 0.000 0.944 454 E HN 0.266 nan 8.360 nan 0.000 0.492 455 V N 2.661 122.547 119.914 -0.047 0.000 2.539 455 V HA 0.109 4.229 4.120 -0.001 0.000 0.292 455 V C 0.579 176.679 176.094 0.010 0.000 1.045 455 V CA -0.499 61.766 62.300 -0.058 0.000 0.945 455 V CB 1.574 33.336 31.823 -0.102 0.000 0.993 455 V HN 0.366 nan 8.190 nan 0.000 0.464 456 S N 3.025 118.713 115.700 -0.020 0.000 2.576 456 S HA 0.098 4.567 4.470 -0.001 0.000 0.272 456 S C 0.901 175.487 174.600 -0.023 0.000 1.352 456 S CA -0.114 58.086 58.200 0.001 0.000 1.021 456 S CB 0.496 63.724 63.200 0.046 0.000 0.887 456 S HN 0.754 nan 8.310 nan 0.000 0.542 457 E N 1.628 121.832 120.200 0.007 0.000 2.077 457 E HA -0.169 4.181 4.350 -0.001 0.000 0.193 457 E C 2.009 178.591 176.600 -0.030 0.000 0.989 457 E CA 1.365 57.761 56.400 -0.005 0.000 0.800 457 E CB -0.163 29.545 29.700 0.014 0.000 0.746 457 E HN 0.685 nan 8.360 nan 0.000 0.452 458 K N 0.585 120.994 120.400 0.016 0.000 2.057 458 K HA -0.113 4.207 4.320 -0.001 0.000 0.207 458 K C 2.248 178.762 176.600 -0.143 0.000 1.049 458 K CA 1.057 57.410 56.287 0.109 0.000 0.931 458 K CB -0.159 32.519 32.500 0.297 0.000 0.714 458 K HN 0.044 nan 8.250 nan 0.000 0.440 459 A N 1.920 124.396 122.820 -0.574 0.000 1.865 459 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 459 A C 2.129 179.321 177.584 -0.653 0.000 1.191 459 A CA 1.203 52.513 52.037 -1.212 0.000 0.623 459 A CB -0.778 17.460 19.000 -1.269 0.000 0.826 459 A HN 0.251 nan 8.150 nan 0.000 0.444 460 L N -0.460 120.557 121.223 -0.343 0.000 2.043 460 L HA -0.265 4.074 4.340 -0.001 0.000 0.212 460 L C 2.322 178.994 176.870 -0.331 0.000 1.075 460 L CA 2.644 57.298 54.840 -0.310 0.000 0.752 460 L CB -0.602 41.332 42.059 -0.208 0.000 0.891 460 L HN 0.585 nan 8.230 nan 0.000 0.432 461 D N -0.274 119.994 120.400 -0.220 0.000 2.103 461 D HA -0.268 4.371 4.640 -0.001 0.000 0.190 461 D C 2.373 178.517 176.300 -0.260 0.000 0.997 461 D CA 1.444 55.362 54.000 -0.136 0.000 0.833 461 D CB -0.146 40.705 40.800 0.084 0.000 0.961 461 D HN 0.249 nan 8.370 nan 0.000 0.447 462 L N 0.032 120.980 121.223 -0.458 0.000 1.990 462 L HA -0.217 4.122 4.340 -0.001 0.000 0.213 462 L C 2.456 179.049 176.870 -0.462 0.000 1.072 462 L CA 1.283 55.716 54.840 -0.679 0.000 0.755 462 L CB -0.455 41.124 42.059 -0.800 0.000 0.889 462 L HN 0.115 nan 8.230 nan 0.000 0.432 463 V N 0.183 119.822 119.914 -0.458 0.000 2.278 463 V HA -0.386 3.734 4.120 -0.001 0.000 0.251 463 V C 2.526 178.403 176.094 -0.362 0.000 1.062 463 V CA 2.230 64.296 62.300 -0.390 0.000 1.038 463 V CB -0.632 30.961 31.823 -0.384 0.000 0.646 463 V HN 0.486 nan 8.190 nan 0.000 0.447 464 K N -0.221 119.958 120.400 -0.368 0.000 2.063 464 K HA -0.184 4.135 4.320 -0.001 0.000 0.208 464 K C 2.239 178.713 176.600 -0.210 0.000 1.048 464 K CA 1.249 57.373 56.287 -0.273 0.000 0.928 464 K CB -0.263 32.115 32.500 -0.202 0.000 0.713 464 K HN 0.387 nan 8.250 nan 0.000 0.442 465 K N 0.599 120.801 120.400 -0.329 0.000 2.063 465 K HA -0.122 4.198 4.320 -0.001 0.000 0.208 465 K C 2.027 178.512 176.600 -0.193 0.000 1.048 465 K CA 0.959 56.976 56.287 -0.451 0.000 0.928 465 K CB -0.248 31.491 32.500 -1.268 0.000 0.713 465 K HN 0.086 nan 8.250 nan 0.000 0.442 466 L N 0.596 121.731 121.223 -0.146 0.000 2.156 466 L HA -0.008 4.331 4.340 -0.001 0.000 0.208 466 L C 1.671 178.551 176.870 0.016 0.000 1.095 466 L CA 1.189 56.042 54.840 0.023 0.000 0.770 466 L CB -0.641 41.430 42.059 0.020 0.000 0.914 466 L HN 0.087 nan 8.230 nan 0.000 0.439 467 L N 0.038 121.197 121.223 -0.106 0.000 2.998 467 L HA 0.165 4.505 4.340 -0.001 0.000 0.234 467 L C -0.402 176.625 176.870 0.263 0.000 1.350 467 L CA -0.325 54.417 54.840 -0.163 0.000 1.202 467 L CB 0.028 41.875 42.059 -0.354 0.000 1.583 467 L HN -0.162 nan 8.230 nan 0.000 0.456 468 V N -0.045 120.090 119.914 0.367 0.000 2.394 468 V HA 0.107 4.226 4.120 -0.001 0.000 0.282 468 V C 1.392 177.710 176.094 0.374 0.000 1.031 468 V CA -0.295 62.201 62.300 0.327 0.000 0.881 468 V CB 2.052 33.996 31.823 0.202 0.000 0.982 468 V HN 0.146 nan 8.190 nan 0.000 0.451 469 V N 2.366 122.439 119.914 0.265 0.000 2.255 469 V HA -0.156 3.963 4.120 -0.001 0.000 0.247 469 V C 1.269 177.376 176.094 0.021 0.000 1.051 469 V CA 1.734 64.081 62.300 0.079 0.000 1.018 469 V CB -0.317 31.529 31.823 0.038 0.000 0.641 469 V HN 0.991 nan 8.190 nan 0.000 0.445 470 D N 0.506 120.941 120.400 0.059 0.000 2.401 470 D HA 0.047 4.687 4.640 -0.001 0.000 0.254 470 D C -1.659 174.685 176.300 0.074 0.000 1.192 470 D CA -1.665 52.362 54.000 0.045 0.000 0.885 470 D CB 1.834 42.665 40.800 0.051 0.000 1.147 470 D HN 0.133 nan 8.370 nan 0.000 0.478 471 P HA -0.059 nan 4.420 nan 0.000 0.219 471 P C 1.059 178.410 177.300 0.085 0.000 1.150 471 P CA 0.968 64.112 63.100 0.073 0.000 0.814 471 P CB 0.379 32.099 31.700 0.032 0.000 0.787 472 K N -0.551 119.887 120.400 0.064 0.000 2.211 472 K HA -0.015 4.304 4.320 -0.001 0.000 0.203 472 K C 1.998 178.652 176.600 0.090 0.000 1.050 472 K CA 1.255 57.581 56.287 0.064 0.000 0.945 472 K CB -0.365 32.161 32.500 0.044 0.000 0.732 472 K HN 0.042 nan 8.250 nan 0.000 0.451 473 A N 0.818 123.703 122.820 0.108 0.000 1.943 473 A HA 0.009 4.328 4.320 -0.001 0.000 0.213 473 A C 0.908 178.614 177.584 0.204 0.000 1.181 473 A CA 0.023 52.144 52.037 0.139 0.000 0.653 473 A CB -0.122 18.951 19.000 0.121 0.000 0.833 473 A HN 0.151 nan 8.150 nan 0.000 0.451 474 R N -0.448 120.178 120.500 0.210 0.000 2.619 474 R HA 0.024 4.364 4.340 -0.001 0.000 0.268 474 R C -0.963 175.555 176.300 0.364 0.000 0.990 474 R CA -0.174 56.091 56.100 0.274 0.000 1.092 474 R CB -0.084 30.378 30.300 0.271 0.000 0.935 474 R HN 0.240 nan 8.270 nan 0.000 0.415 475 F N 2.267 122.298 119.950 0.135 0.000 2.607 475 F HA -0.032 4.494 4.527 -0.001 0.000 0.374 475 F C 1.001 176.883 175.800 0.137 0.000 1.104 475 F CA 0.273 58.352 58.000 0.132 0.000 1.296 475 F CB 0.476 39.560 39.000 0.141 0.000 1.085 475 F HN 0.528 nan 8.300 nan 0.000 0.584 476 T N -1.043 113.594 114.554 0.138 0.000 2.874 476 T HA 0.216 4.566 4.350 -0.001 0.000 0.281 476 T C 1.417 176.180 174.700 0.106 0.000 0.994 476 T CA -0.032 62.135 62.100 0.111 0.000 1.015 476 T CB 1.038 69.930 68.868 0.039 0.000 1.028 476 T HN 0.699 nan 8.240 nan 0.000 0.523 477 T N -1.363 113.251 114.554 0.101 0.000 2.759 477 T HA -0.177 4.173 4.350 -0.001 0.000 0.269 477 T C 1.509 176.226 174.700 0.028 0.000 1.042 477 T CA 1.503 63.634 62.100 0.051 0.000 1.140 477 T CB -0.696 68.156 68.868 -0.028 0.000 0.864 477 T HN 0.730 nan 8.240 nan 0.000 0.455 478 E N 1.061 121.265 120.200 0.007 0.000 2.051 478 E HA -0.120 4.230 4.350 -0.001 0.000 0.192 478 E C 2.477 179.053 176.600 -0.040 0.000 0.991 478 E CA 1.398 57.791 56.400 -0.012 0.000 0.799 478 E CB -0.127 29.561 29.700 -0.020 0.000 0.748 478 E HN 0.701 nan 8.360 nan 0.000 0.449 479 E N 0.430 120.544 120.200 -0.143 0.000 2.118 479 E HA -0.216 4.133 4.350 -0.001 0.000 0.195 479 E C 2.042 178.564 176.600 -0.130 0.000 0.992 479 E CA 0.890 57.058 56.400 -0.387 0.000 0.804 479 E CB -0.117 29.005 29.700 -0.964 0.000 0.741 479 E HN 0.231 nan 8.360 nan 0.000 0.458 480 A N 1.117 124.038 122.820 0.169 0.000 1.877 480 A HA -0.165 4.155 4.320 -0.001 0.000 0.216 480 A C 2.173 179.971 177.584 0.356 0.000 1.186 480 A CA 1.102 53.407 52.037 0.445 0.000 0.620 480 A CB -0.641 18.606 19.000 0.411 0.000 0.822 480 A HN 0.147 nan 8.150 nan 0.000 0.443 481 L N -1.043 120.304 121.223 0.206 0.000 2.191 481 L HA -0.123 4.216 4.340 -0.001 0.000 0.212 481 L C 2.561 179.538 176.870 0.178 0.000 1.103 481 L CA 0.810 55.760 54.840 0.182 0.000 0.769 481 L CB -0.340 41.782 42.059 0.106 0.000 0.908 481 L HN 0.284 nan 8.230 nan 0.000 0.438 482 R N -1.489 119.104 120.500 0.155 0.000 2.276 482 R HA 0.033 4.373 4.340 -0.001 0.000 0.196 482 R C 0.725 177.141 176.300 0.193 0.000 0.961 482 R CA -0.005 56.171 56.100 0.126 0.000 1.024 482 R CB -0.401 29.931 30.300 0.054 0.000 0.940 482 R HN 0.342 nan 8.270 nan 0.000 0.480 483 H N 2.428 121.634 119.070 0.226 0.000 2.972 483 H HA -0.002 4.554 4.556 -0.001 0.000 0.343 483 H C -1.651 173.814 175.328 0.229 0.000 1.054 483 H CA -1.141 55.089 56.048 0.303 0.000 1.412 483 H CB 1.545 31.571 29.762 0.440 0.000 1.385 483 H HN -0.190 nan 8.280 nan 0.000 0.600 484 P HA -0.189 nan 4.420 nan 0.000 0.216 484 P C 1.403 178.872 177.300 0.282 0.000 1.153 484 P CA 1.421 64.538 63.100 0.028 0.000 0.858 484 P CB -0.251 31.385 31.700 -0.106 0.000 0.789 485 W N 0.172 121.715 121.300 0.406 0.000 2.331 485 W HA -0.141 4.518 4.660 -0.001 0.000 0.291 485 W C 1.484 178.106 176.519 0.171 0.000 1.214 485 W CA 1.374 58.880 57.345 0.269 0.000 1.228 485 W CB -1.009 28.587 29.460 0.226 0.000 1.135 485 W HN -0.143 nan 8.180 nan 0.000 0.537 486 L N 0.976 122.285 121.223 0.143 0.000 2.611 486 L HA 0.070 4.409 4.340 -0.001 0.000 0.229 486 L C 0.982 177.798 176.870 -0.090 0.000 1.137 486 L CA 0.220 55.007 54.840 -0.089 0.000 0.901 486 L CB -0.357 41.763 42.059 0.102 0.000 1.098 486 L HN -0.253 nan 8.230 nan 0.000 0.456 487 Q N 0.597 120.378 119.800 -0.031 0.000 3.247 487 Q HA 0.135 4.475 4.340 -0.001 0.000 0.326 487 Q C -0.566 175.386 176.000 -0.081 0.000 1.402 487 Q CA 0.170 55.951 55.803 -0.037 0.000 0.994 487 Q CB -0.175 28.569 28.738 0.010 0.000 1.647 487 Q HN 0.077 nan 8.270 nan 0.000 0.523 488 D N 1.148 121.457 120.400 -0.152 0.000 2.438 488 D HA 0.019 4.659 4.640 -0.001 0.000 0.257 488 D C 0.899 177.106 176.300 -0.156 0.000 1.148 488 D CA -0.147 53.757 54.000 -0.159 0.000 0.902 488 D CB 0.751 41.410 40.800 -0.235 0.000 1.062 488 D HN 0.413 nan 8.370 nan 0.000 0.518 489 E N 1.806 121.947 120.200 -0.098 0.000 2.338 489 E HA -0.180 4.169 4.350 -0.001 0.000 0.197 489 E C 0.335 176.892 176.600 -0.073 0.000 1.007 489 E CA 0.777 57.130 56.400 -0.079 0.000 0.849 489 E CB 0.277 29.952 29.700 -0.042 0.000 0.774 489 E HN 0.176 nan 8.360 nan 0.000 0.506 490 D N 1.040 121.395 120.400 -0.075 0.000 2.123 490 D HA -0.112 4.527 4.640 -0.001 0.000 0.200 490 D C 2.054 178.313 176.300 -0.068 0.000 0.976 490 D CA 1.800 55.764 54.000 -0.059 0.000 0.831 490 D CB -0.118 40.652 40.800 -0.050 0.000 0.974 490 D HN 0.445 nan 8.370 nan 0.000 0.469 491 M N -0.101 119.428 119.600 -0.117 0.000 2.319 491 M HA 0.080 4.560 4.480 -0.001 0.000 0.265 491 M C 1.660 177.882 176.300 -0.129 0.000 1.068 491 M CA 1.420 56.646 55.300 -0.123 0.000 1.118 491 M CB -0.129 32.360 32.600 -0.185 0.000 1.395 491 M HN -0.287 nan 8.290 nan 0.000 0.435 492 K N 0.417 120.687 120.400 -0.216 0.000 2.057 492 K HA -0.016 4.304 4.320 -0.001 0.000 0.207 492 K C 2.310 178.941 176.600 0.053 0.000 1.049 492 K CA 1.662 57.846 56.287 -0.171 0.000 0.931 492 K CB -0.168 32.208 32.500 -0.207 0.000 0.714 492 K HN 0.399 nan 8.250 nan 0.000 0.440 493 R N 0.621 121.127 120.500 0.011 0.000 2.096 493 R HA -0.142 4.198 4.340 -0.001 0.000 0.235 493 R C 2.262 178.587 176.300 0.042 0.000 1.127 493 R CA 1.442 57.559 56.100 0.028 0.000 0.968 493 R CB -0.115 30.186 30.300 0.002 0.000 0.861 493 R HN 0.110 nan 8.270 nan 0.000 0.440 494 K N 0.108 120.536 120.400 0.047 0.000 2.032 494 K HA -0.201 4.119 4.320 -0.001 0.000 0.209 494 K C 1.890 178.560 176.600 0.116 0.000 1.048 494 K CA 1.566 57.890 56.287 0.062 0.000 0.927 494 K CB -0.251 32.283 32.500 0.057 0.000 0.712 494 K HN 0.029 nan 8.250 nan 0.000 0.441 495 F N 1.914 121.894 119.950 0.049 0.000 2.126 495 F HA -0.246 4.280 4.527 -0.001 0.000 0.299 495 F C 2.226 178.071 175.800 0.076 0.000 1.096 495 F CA 1.548 59.613 58.000 0.109 0.000 1.255 495 F CB -0.252 38.896 39.000 0.247 0.000 0.997 495 F HN 0.121 nan 8.300 nan 0.000 0.479 496 Q N 0.531 120.286 119.800 -0.075 0.000 2.124 496 Q HA -0.184 4.156 4.340 -0.001 0.000 0.202 496 Q C 1.967 177.859 176.000 -0.180 0.000 0.977 496 Q CA 1.701 57.392 55.803 -0.187 0.000 0.850 496 Q CB -0.762 27.961 28.738 -0.025 0.000 0.901 496 Q HN 0.476 nan 8.270 nan 0.000 0.429 497 D N 0.487 120.830 120.400 -0.095 0.000 2.092 497 D HA -0.145 4.495 4.640 -0.001 0.000 0.193 497 D C 2.117 178.355 176.300 -0.104 0.000 0.994 497 D CA 0.951 54.907 54.000 -0.074 0.000 0.828 497 D CB -0.299 40.483 40.800 -0.030 0.000 0.963 497 D HN 0.215 nan 8.370 nan 0.000 0.450 498 L N 0.385 121.540 121.223 -0.114 0.000 2.261 498 L HA -0.136 4.203 4.340 -0.001 0.000 0.216 498 L C 2.462 179.230 176.870 -0.171 0.000 1.114 498 L CA 0.451 55.228 54.840 -0.106 0.000 0.777 498 L CB -0.372 41.657 42.059 -0.050 0.000 0.910 498 L HN 0.039 nan 8.230 nan 0.000 0.440 499 L N -0.924 120.123 121.223 -0.293 0.000 2.201 499 L HA -0.129 4.211 4.340 -0.001 0.000 0.212 499 L C 2.527 179.297 176.870 -0.166 0.000 1.105 499 L CA 0.849 55.520 54.840 -0.281 0.000 0.775 499 L CB -0.443 41.381 42.059 -0.391 0.000 0.913 499 L HN 0.271 nan 8.230 nan 0.000 0.440 500 S N -0.680 114.941 115.700 -0.132 0.000 2.414 500 S HA -0.025 4.445 4.470 -0.001 0.000 0.227 500 S C 1.226 175.787 174.600 -0.066 0.000 1.022 500 S CA 0.858 59.006 58.200 -0.086 0.000 0.958 500 S CB -0.579 62.580 63.200 -0.068 0.000 0.797 500 S HN 0.575 nan 8.310 nan 0.000 0.493 501 E N 0.000 120.161 120.200 -0.065 0.000 2.725 501 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 501 E CA 0.000 56.375 56.400 -0.042 0.000 0.976 501 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 501 E HN 0.000 nan 8.360 nan 0.000 0.440