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 3acl_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSKKVTLSVL SREQSEGVGA RVRRSIGRPE LKNLDPFLLF DEFKGGRPGG DATA SEQUENCE FPDHPHRGFE TVSYLLEGGS MAHEDFCGHT GKMNPGDLQW MTAGRGILHA DATA SEQUENCE EMPCSEEPAH GLQLWVNLRS SEKMVEPQYQ ELKSEEIPKP SKDGVTVAVI DATA SEQUENCE SGEALGIKSK VYTRTPTLYL DFKLDPGAKH SQPIPKGWTS FIYTISGDVY DATA SEQUENCE IGPDDAQQKI EPHHTAVLGE GDSVQVENKD PKRSHFVLIA GEPLREPVIQ DATA SEQUENCE HGPFVMNTNE EISQAILDFR NAKNGFERAK TWKSKIGN 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.594 174.600 -0.011 0.000 1.055 3 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 3 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 4 S N 1.258 116.949 115.700 -0.015 0.000 2.603 4 S HA 0.528 4.992 4.470 -0.011 0.000 0.268 4 S C 0.083 174.677 174.600 -0.010 0.000 1.317 4 S CA -0.623 57.566 58.200 -0.017 0.000 1.012 4 S CB 0.543 63.727 63.200 -0.027 0.000 0.926 4 S HN 0.403 nan 8.310 nan 0.000 0.539 5 K N 1.228 121.625 120.400 -0.006 0.000 2.355 5 K HA 0.219 4.532 4.320 -0.011 0.000 0.270 5 K C 0.078 176.675 176.600 -0.004 0.000 1.003 5 K CA 0.101 56.390 56.287 0.003 0.000 0.957 5 K CB 0.400 32.909 32.500 0.015 0.000 0.939 5 K HN 0.522 nan 8.250 nan 0.000 0.482 6 K N 0.882 121.283 120.400 0.001 0.000 2.295 6 K HA 0.331 4.644 4.320 -0.011 0.000 0.239 6 K C -0.769 175.830 176.600 -0.002 0.000 0.991 6 K CA -0.957 55.326 56.287 -0.006 0.000 0.845 6 K CB 1.935 34.432 32.500 -0.004 0.000 1.197 6 K HN 0.173 nan 8.250 nan 0.000 0.441 7 V N 2.411 122.316 119.914 -0.014 0.000 2.439 7 V HA -0.020 4.093 4.120 -0.011 0.000 0.271 7 V C 1.376 177.470 176.094 -0.000 0.000 1.040 7 V CA 0.250 62.544 62.300 -0.010 0.000 1.002 7 V CB 0.541 32.342 31.823 -0.036 0.000 1.000 7 V HN 1.034 nan 8.190 nan 0.000 0.477 8 T N 2.320 116.883 114.554 0.015 0.000 3.040 8 T HA 0.263 4.607 4.350 -0.011 0.000 0.252 8 T C 0.120 174.829 174.700 0.014 0.000 1.064 8 T CA 0.133 62.242 62.100 0.015 0.000 1.110 8 T CB 0.219 69.100 68.868 0.023 0.000 0.921 8 T HN 0.319 nan 8.240 nan 0.000 0.480 9 L N 0.769 122.004 121.223 0.020 0.000 2.505 9 L HA 0.718 5.052 4.340 -0.011 0.000 0.266 9 L C -1.317 175.573 176.870 0.033 0.000 0.954 9 L CA -0.654 54.198 54.840 0.021 0.000 0.852 9 L CB 2.471 44.541 42.059 0.017 0.000 1.282 9 L HN 0.034 nan 8.230 nan 0.000 0.403 10 S N 4.035 119.759 115.700 0.041 0.000 2.530 10 S HA 0.855 5.318 4.470 -0.011 0.000 0.322 10 S C -1.189 173.487 174.600 0.128 0.000 1.085 10 S CA -0.413 57.837 58.200 0.083 0.000 1.096 10 S CB 0.868 64.097 63.200 0.047 0.000 0.988 10 S HN 0.479 nan 8.310 nan 0.000 0.466 11 V N 5.687 125.677 119.914 0.128 0.000 2.555 11 V HA 0.527 4.640 4.120 -0.011 0.000 0.302 11 V C -0.226 175.843 176.094 -0.042 0.000 1.038 11 V CA -0.991 61.343 62.300 0.057 0.000 0.887 11 V CB 1.590 33.422 31.823 0.016 0.000 0.991 11 V HN 0.825 nan 8.190 nan 0.000 0.434 12 L N 3.808 124.918 121.223 -0.188 0.000 2.331 12 L HA 0.536 4.869 4.340 -0.011 0.000 0.278 12 L C 0.422 177.200 176.870 -0.154 0.000 1.106 12 L CA 0.858 55.442 54.840 -0.428 0.000 0.824 12 L CB 1.503 43.338 42.059 -0.373 0.000 1.142 12 L HN 0.725 nan 8.230 nan 0.000 0.443 13 S N 4.729 120.388 115.700 -0.069 0.000 2.422 13 S HA 0.618 5.081 4.470 -0.011 0.000 0.308 13 S C -0.165 174.421 174.600 -0.024 0.000 1.097 13 S CA -0.706 57.509 58.200 0.024 0.000 1.099 13 S CB 0.208 63.523 63.200 0.192 0.000 0.976 13 S HN 0.690 nan 8.310 nan 0.000 0.471 14 R N 2.704 123.173 120.500 -0.052 0.000 2.643 14 R HA 0.404 4.737 4.340 -0.011 0.000 0.272 14 R C -0.305 175.953 176.300 -0.071 0.000 0.995 14 R CA -0.693 55.363 56.100 -0.074 0.000 1.032 14 R CB 0.627 30.889 30.300 -0.062 0.000 1.126 14 R HN 0.717 nan 8.270 nan 0.000 0.505 15 E N 1.825 121.975 120.200 -0.084 0.000 2.415 15 E HA -0.013 4.330 4.350 -0.011 0.000 0.263 15 E C -0.656 175.916 176.600 -0.047 0.000 0.995 15 E CA 0.479 56.839 56.400 -0.067 0.000 0.915 15 E CB 0.545 30.200 29.700 -0.075 0.000 0.951 15 E HN 0.428 nan 8.360 nan 0.000 0.449 16 Q N 1.182 120.961 119.800 -0.035 0.000 2.345 16 Q HA 0.458 4.791 4.340 -0.011 0.000 0.275 16 Q C -1.177 174.814 176.000 -0.016 0.000 1.063 16 Q CA -0.959 54.825 55.803 -0.032 0.000 0.819 16 Q CB 1.633 30.346 28.738 -0.042 0.000 1.356 16 Q HN 0.210 nan 8.270 nan 0.000 0.418 17 S N 2.236 117.925 115.700 -0.019 0.000 2.531 17 S HA 0.311 4.774 4.470 -0.011 0.000 0.279 17 S C -0.461 174.134 174.600 -0.010 0.000 1.305 17 S CA -0.331 57.861 58.200 -0.013 0.000 1.058 17 S CB 0.476 63.661 63.200 -0.025 0.000 0.899 17 S HN 0.516 nan 8.310 nan 0.000 0.493 18 E N 0.483 120.687 120.200 0.007 0.000 2.429 18 E HA 0.601 4.944 4.350 -0.011 0.000 0.276 18 E C 0.780 177.366 176.600 -0.025 0.000 0.953 18 E CA -0.296 56.124 56.400 0.033 0.000 0.787 18 E CB 1.460 31.235 29.700 0.125 0.000 1.307 18 E HN 0.718 nan 8.360 nan 0.000 0.458 19 G N 0.461 109.264 108.800 0.006 0.000 2.651 19 G HA2 -0.299 3.654 3.960 -0.011 0.000 0.315 19 G HA3 -0.299 3.654 3.960 -0.011 0.000 0.315 19 G C -0.443 174.353 174.900 -0.173 0.000 1.258 19 G CA 0.365 45.389 45.100 -0.127 0.000 1.002 19 G HN 0.468 nan 8.290 nan 0.000 0.551 20 V N 0.862 120.609 119.914 -0.278 0.000 2.398 20 V HA 0.613 4.726 4.120 -0.011 0.000 0.282 20 V C 1.134 177.115 176.094 -0.187 0.000 1.014 20 V CA 0.898 63.090 62.300 -0.179 0.000 0.838 20 V CB 0.261 32.003 31.823 -0.135 0.000 1.018 20 V HN 2.745 nan 8.190 nan 0.000 0.432 21 G N 4.152 112.875 108.800 -0.128 0.000 2.179 21 G HA2 -0.118 3.835 3.960 -0.011 0.000 0.260 21 G HA3 -0.118 3.835 3.960 -0.011 0.000 0.260 21 G C 0.403 175.251 174.900 -0.087 0.000 0.977 21 G CA 0.305 45.349 45.100 -0.094 0.000 0.641 21 G HN 1.484 nan 8.290 nan 0.000 0.533 22 A N 0.280 123.013 122.820 -0.145 0.000 2.310 22 A HA 0.807 5.120 4.320 -0.011 0.000 0.299 22 A C 0.440 178.052 177.584 0.045 0.000 1.147 22 A CA -0.383 51.626 52.037 -0.045 0.000 0.818 22 A CB 0.633 19.470 19.000 -0.271 0.000 1.096 22 A HN 0.278 nan 8.150 nan 0.000 0.495 23 R N 1.729 122.299 120.500 0.116 0.000 2.343 23 R HA 0.538 4.871 4.340 -0.011 0.000 0.320 23 R C -1.300 175.080 176.300 0.132 0.000 0.956 23 R CA -0.428 55.715 56.100 0.072 0.000 0.836 23 R CB 1.422 31.731 30.300 0.014 0.000 1.151 23 R HN 0.459 nan 8.270 nan 0.000 0.450 24 V N 3.642 123.613 119.914 0.096 0.000 2.715 24 V HA 0.492 4.605 4.120 -0.011 0.000 0.310 24 V C 0.176 176.271 176.094 0.001 0.000 1.054 24 V CA -0.906 61.447 62.300 0.088 0.000 0.928 24 V CB 2.542 34.406 31.823 0.068 0.000 1.007 24 V HN 0.557 nan 8.190 nan 0.000 0.437 25 R N 2.684 123.173 120.500 -0.018 0.000 2.310 25 R HA 0.495 4.829 4.340 -0.011 0.000 0.324 25 R C -0.390 175.843 176.300 -0.112 0.000 0.955 25 R CA -0.621 55.457 56.100 -0.037 0.000 0.830 25 R CB 1.561 31.883 30.300 0.036 0.000 1.154 25 R HN 0.581 nan 8.270 nan 0.000 0.458 26 R N 1.858 122.289 120.500 -0.114 0.000 2.294 26 R HA 0.182 4.515 4.340 -0.011 0.000 0.319 26 R C 0.347 176.564 176.300 -0.137 0.000 0.984 26 R CA -0.095 55.901 56.100 -0.172 0.000 0.861 26 R CB 1.404 31.601 30.300 -0.172 0.000 1.104 26 R HN 0.652 nan 8.270 nan 0.000 0.451 27 S N 5.085 120.683 115.700 -0.170 0.000 2.970 27 S HA 0.245 4.709 4.470 -0.011 0.000 0.165 27 S C 0.665 175.168 174.600 -0.161 0.000 0.813 27 S CA -0.371 57.768 58.200 -0.102 0.000 1.195 27 S CB 0.144 63.320 63.200 -0.040 0.000 0.633 27 S HN 0.514 nan 8.310 nan 0.000 0.543 28 I N 2.320 122.750 120.570 -0.233 0.000 2.752 28 I HA 0.264 4.427 4.170 -0.011 0.000 0.289 28 I C 1.776 177.777 176.117 -0.194 0.000 1.197 28 I CA 1.790 62.929 61.300 -0.268 0.000 1.432 28 I CB -0.513 37.306 38.000 -0.301 0.000 1.359 28 I HN 0.980 nan 8.210 nan 0.000 0.571 29 G N 5.751 114.449 108.800 -0.170 0.000 2.278 29 G HA2 -0.171 3.783 3.960 -0.011 0.000 0.210 29 G HA3 -0.171 3.783 3.960 -0.011 0.000 0.210 29 G C 0.587 175.400 174.900 -0.145 0.000 1.000 29 G CA -0.584 44.413 45.100 -0.171 0.000 0.635 29 G HN 0.456 nan 8.290 nan 0.000 0.495 30 R N 1.032 121.453 120.500 -0.132 0.000 2.679 30 R HA 0.370 4.703 4.340 -0.011 0.000 0.269 30 R C -1.104 175.146 176.300 -0.082 0.000 1.076 30 R CA -1.457 54.581 56.100 -0.102 0.000 1.160 30 R CB 0.189 30.436 30.300 -0.089 0.000 1.054 30 R HN 0.050 nan 8.270 nan 0.000 0.507 31 P HA -0.233 nan 4.420 nan 0.000 0.219 31 P C 0.707 177.978 177.300 -0.047 0.000 1.158 31 P CA 1.664 64.733 63.100 -0.051 0.000 0.895 31 P CB 0.177 31.852 31.700 -0.041 0.000 0.792 32 E N -0.711 119.461 120.200 -0.046 0.000 2.502 32 E HA -0.025 4.318 4.350 -0.011 0.000 0.194 32 E C 0.683 177.251 176.600 -0.052 0.000 1.062 32 E CA 0.560 56.936 56.400 -0.040 0.000 0.867 32 E CB -0.462 29.219 29.700 -0.030 0.000 0.888 32 E HN 0.352 nan 8.360 nan 0.000 0.510 33 L N 0.854 122.033 121.223 -0.073 0.000 3.083 33 L HA 0.319 4.652 4.340 -0.011 0.000 0.286 33 L C 0.834 177.643 176.870 -0.100 0.000 1.307 33 L CA -0.164 54.615 54.840 -0.102 0.000 0.897 33 L CB 0.515 42.484 42.059 -0.150 0.000 1.306 33 L HN -0.149 nan 8.230 nan 0.000 0.569 34 K N 0.779 121.138 120.400 -0.069 0.000 2.372 34 K HA 0.159 4.472 4.320 -0.011 0.000 0.200 34 K C 0.585 177.161 176.600 -0.040 0.000 1.022 34 K CA 0.005 56.257 56.287 -0.059 0.000 1.125 34 K CB 0.329 32.799 32.500 -0.050 0.000 0.855 34 K HN 0.335 nan 8.250 nan 0.000 0.524 35 N N 0.955 119.635 118.700 -0.034 0.000 2.535 35 N HA 0.057 4.790 4.740 -0.011 0.000 0.294 35 N C -0.264 175.244 175.510 -0.004 0.000 1.408 35 N CA -0.186 52.853 53.050 -0.017 0.000 0.927 35 N CB 0.107 38.587 38.487 -0.011 0.000 1.276 35 N HN 0.023 nan 8.380 nan 0.000 0.505 36 L N 0.625 121.848 121.223 0.000 0.000 3.096 36 L HA 0.210 4.543 4.340 -0.011 0.000 0.247 36 L C 0.118 177.031 176.870 0.072 0.000 1.321 36 L CA -0.651 54.223 54.840 0.056 0.000 1.044 36 L CB -0.031 42.052 42.059 0.040 0.000 1.434 36 L HN 0.026 nan 8.230 nan 0.000 0.533 37 D N 2.218 122.610 120.400 -0.013 0.000 2.525 37 D HA -0.046 4.587 4.640 -0.011 0.000 0.235 37 D C -1.440 174.736 176.300 -0.207 0.000 1.137 37 D CA -1.048 52.892 54.000 -0.101 0.000 0.868 37 D CB 1.060 41.814 40.800 -0.077 0.000 1.180 37 D HN 0.081 nan 8.370 nan 0.000 0.465 38 P HA 0.098 nan 4.420 nan 0.000 0.257 38 P C -0.601 176.404 177.300 -0.491 0.000 1.325 38 P CA -0.250 62.561 63.100 -0.483 0.000 0.850 38 P CB -0.201 31.166 31.700 -0.556 0.000 1.324 39 F N 0.101 120.046 119.950 -0.008 0.000 2.410 39 F HA 0.266 4.783 4.527 -0.017 0.000 0.348 39 F C 1.840 177.621 175.800 -0.031 0.000 1.106 39 F CA -0.478 57.526 58.000 0.006 0.000 1.163 39 F CB 0.894 39.920 39.000 0.045 0.000 1.129 39 F HN -0.285 nan 8.300 nan 0.000 0.516 40 L N 2.456 123.775 121.223 0.160 0.000 2.316 40 L HA 0.366 4.699 4.340 -0.011 0.000 0.207 40 L C -0.051 176.794 176.870 -0.041 0.000 1.070 40 L CA 0.370 55.234 54.840 0.041 0.000 0.820 40 L CB 0.432 42.497 42.059 0.011 0.000 0.992 40 L HN 0.536 nan 8.230 nan 0.000 0.466 41 L N -1.395 119.809 121.223 -0.033 0.000 2.653 41 L HA 0.486 4.820 4.340 -0.011 0.000 0.257 41 L C -2.225 174.570 176.870 -0.125 0.000 0.969 41 L CA -0.708 53.967 54.840 -0.276 0.000 0.869 41 L CB 2.838 44.401 42.059 -0.826 0.000 1.439 41 L HN -0.193 nan 8.230 nan 0.000 0.414 42 F N 2.689 122.415 119.950 -0.373 0.000 2.689 42 F HA 0.524 5.040 4.527 -0.017 0.000 0.332 42 F C -1.623 173.974 175.800 -0.337 0.000 1.209 42 F CA -0.556 57.264 58.000 -0.300 0.000 1.028 42 F CB 1.365 40.214 39.000 -0.252 0.000 1.291 42 F HN 0.371 nan 8.300 nan 0.000 0.500 43 D N 3.970 123.935 120.400 -0.726 0.000 2.505 43 D HA 0.192 4.825 4.640 -0.011 0.000 0.249 43 D C -1.000 174.967 176.300 -0.555 0.000 1.082 43 D CA -0.275 53.395 54.000 -0.550 0.000 0.839 43 D CB 2.260 42.844 40.800 -0.361 0.000 1.317 43 D HN 0.650 nan 8.370 nan 0.000 0.497 44 E N 2.885 122.861 120.200 -0.373 0.000 2.081 44 E HA 0.335 4.679 4.350 -0.011 0.000 0.276 44 E C -1.255 175.401 176.600 0.094 0.000 0.950 44 E CA -0.669 55.655 56.400 -0.128 0.000 0.776 44 E CB 0.465 30.193 29.700 0.046 0.000 1.094 44 E HN 0.352 nan 8.360 nan 0.000 0.402 45 F N 3.123 123.091 119.950 0.031 0.000 2.538 45 F HA 0.662 5.181 4.527 -0.014 0.000 0.325 45 F C -1.261 174.645 175.800 0.177 0.000 1.066 45 F CA -0.848 57.214 58.000 0.104 0.000 0.946 45 F CB 1.461 40.553 39.000 0.153 0.000 1.199 45 F HN 0.172 nan 8.300 nan 0.000 0.473 46 K N 2.420 122.564 120.400 -0.426 0.000 2.422 46 K HA 0.789 5.103 4.320 -0.011 0.000 0.251 46 K C -1.085 175.379 176.600 -0.227 0.000 0.933 46 K CA -1.194 54.769 56.287 -0.540 0.000 0.798 46 K CB 2.281 34.610 32.500 -0.286 0.000 1.238 46 K HN 1.138 nan 8.250 nan 0.000 0.428 47 G N 0.534 109.227 108.800 -0.177 0.000 2.443 47 G HA2 0.474 4.427 3.960 -0.011 0.000 0.303 47 G HA3 0.474 4.427 3.960 -0.011 0.000 0.303 47 G C -1.163 173.794 174.900 0.095 0.000 1.613 47 G CA -0.594 44.566 45.100 0.100 0.000 0.879 47 G HN 0.695 nan 8.290 nan 0.000 0.632 48 G N -0.247 108.582 108.800 0.050 0.000 2.932 48 G HA2 0.718 4.672 3.960 -0.011 0.000 0.283 48 G HA3 0.718 4.672 3.960 -0.011 0.000 0.283 48 G C -0.169 174.749 174.900 0.029 0.000 1.336 48 G CA -1.020 44.104 45.100 0.039 0.000 1.056 48 G HN 0.702 nan 8.290 nan 0.000 0.522 49 R N 0.174 120.687 120.500 0.022 0.000 2.694 49 R HA 0.217 4.550 4.340 -0.011 0.000 0.268 49 R C -1.259 175.038 176.300 -0.005 0.000 1.061 49 R CA -0.803 55.302 56.100 0.009 0.000 1.133 49 R CB 0.667 30.973 30.300 0.010 0.000 1.020 49 R HN 0.376 nan 8.270 nan 0.000 0.475 50 P HA 0.095 nan 4.420 nan 0.000 0.261 50 P C 0.293 177.573 177.300 -0.034 0.000 1.268 50 P CA 0.072 63.161 63.100 -0.018 0.000 0.833 50 P CB 0.598 32.286 31.700 -0.019 0.000 1.231 51 G N -0.211 108.559 108.800 -0.050 0.000 2.489 51 G HA2 0.523 4.476 3.960 -0.011 0.000 0.271 51 G HA3 0.523 4.476 3.960 -0.011 0.000 0.271 51 G C 0.197 175.013 174.900 -0.141 0.000 1.427 51 G CA 0.180 45.221 45.100 -0.099 0.000 1.057 51 G HN 0.484 nan 8.290 nan 0.000 0.532 52 G N -2.261 106.351 108.800 -0.314 0.000 2.292 52 G HA2 0.291 4.244 3.960 -0.011 0.000 0.194 52 G HA3 0.291 4.244 3.960 -0.011 0.000 0.194 52 G C -1.389 172.985 174.900 -0.877 0.000 1.329 52 G CA -0.569 44.219 45.100 -0.520 0.000 1.100 52 G HN 0.767 nan 8.290 nan 0.000 0.470 53 F N 2.137 122.043 119.950 -0.073 0.000 2.686 53 F HA 0.500 5.020 4.527 -0.012 0.000 0.365 53 F C -2.325 173.524 175.800 0.082 0.000 1.196 53 F CA -1.606 56.343 58.000 -0.084 0.000 1.198 53 F CB 1.892 40.779 39.000 -0.189 0.000 1.454 53 F HN 0.067 nan 8.300 nan 0.000 0.539 54 P HA 0.032 nan 4.420 nan 0.000 0.271 54 P C -0.582 176.912 177.300 0.323 0.000 1.233 54 P CA -0.223 62.990 63.100 0.189 0.000 0.789 54 P CB 0.546 32.295 31.700 0.081 0.000 0.951 55 D N 1.813 122.364 120.400 0.253 0.000 6.161 55 D HA -0.161 4.472 4.640 -0.011 0.000 0.164 55 D C 0.288 176.760 176.300 0.287 0.000 1.183 55 D CA 1.685 55.863 54.000 0.297 0.000 0.754 55 D CB -0.768 40.178 40.800 0.243 0.000 1.406 55 D HN 0.482 nan 8.370 nan 0.000 0.807 56 H N 0.058 119.224 119.070 0.160 0.000 2.996 56 H HA 0.599 5.149 4.556 -0.010 0.000 0.368 56 H C -3.405 171.821 175.328 -0.170 0.000 1.185 56 H CA -2.051 53.983 56.048 -0.024 0.000 1.160 56 H CB 1.928 31.660 29.762 -0.050 0.000 1.820 56 H HN 0.081 nan 8.280 nan 0.000 0.547 57 P HA 0.374 nan 4.420 nan 0.000 0.283 57 P C -0.836 176.104 177.300 -0.600 0.000 1.278 57 P CA -0.314 62.488 63.100 -0.496 0.000 0.834 57 P CB 2.253 33.464 31.700 -0.815 0.000 1.150 58 H N -0.217 118.773 119.070 -0.133 0.000 3.046 58 H HA 0.492 5.040 4.556 -0.012 0.000 0.363 58 H C -0.516 174.734 175.328 -0.131 0.000 1.203 58 H CA -0.390 55.502 56.048 -0.260 0.000 1.169 58 H CB 2.762 32.115 29.762 -0.681 0.000 1.851 58 H HN 0.512 nan 8.280 nan 0.000 0.546 59 R N 0.206 120.722 120.500 0.027 0.000 2.563 59 R HA 0.432 4.766 4.340 -0.011 0.000 0.262 59 R C -0.075 176.239 176.300 0.023 0.000 1.128 59 R CA 0.383 56.490 56.100 0.012 0.000 0.969 59 R CB 0.983 31.416 30.300 0.222 0.000 1.251 59 R HN 0.896 nan 8.270 nan 0.000 0.442 60 G N 2.701 111.442 108.800 -0.098 0.000 2.176 60 G HA2 -0.215 3.739 3.960 -0.011 0.000 0.232 60 G HA3 -0.215 3.739 3.960 -0.011 0.000 0.232 60 G C -0.495 174.475 174.900 0.118 0.000 0.986 60 G CA 0.445 45.572 45.100 0.046 0.000 0.643 60 G HN 0.742 nan 8.290 nan 0.000 0.522 61 F N -1.458 118.412 119.950 -0.133 0.000 3.016 61 F HA 0.871 5.395 4.527 -0.005 0.000 0.324 61 F C -0.527 175.120 175.800 -0.256 0.000 1.196 61 F CA -1.553 56.346 58.000 -0.168 0.000 0.929 61 F CB 0.567 39.471 39.000 -0.161 0.000 1.440 61 F HN 0.051 nan 8.300 nan 0.000 0.505 62 E N 0.107 120.289 120.200 -0.031 0.000 2.277 62 E HA 0.558 4.902 4.350 -0.011 0.000 0.266 62 E C -1.376 175.086 176.600 -0.230 0.000 0.901 62 E CA -1.191 55.065 56.400 -0.240 0.000 0.782 62 E CB 2.396 32.014 29.700 -0.136 0.000 1.228 62 E HN 0.723 nan 8.360 nan 0.000 0.424 63 T N -1.918 112.393 114.554 -0.405 0.000 2.824 63 T HA 0.539 4.882 4.350 -0.011 0.000 0.282 63 T C -0.559 173.962 174.700 -0.298 0.000 0.993 63 T CA -0.767 61.164 62.100 -0.282 0.000 0.967 63 T CB 1.075 69.724 68.868 -0.366 0.000 0.960 63 T HN 0.148 nan 8.240 nan 0.000 0.441 64 V N 3.149 122.937 119.914 -0.211 0.000 2.376 64 V HA 0.520 4.634 4.120 -0.011 0.000 0.287 64 V C -0.094 176.026 176.094 0.043 0.000 1.015 64 V CA -0.743 61.396 62.300 -0.268 0.000 0.834 64 V CB 1.406 32.917 31.823 -0.520 0.000 1.001 64 V HN 1.089 nan 8.190 nan 0.000 0.428 65 S N 4.559 120.312 115.700 0.088 0.000 2.451 65 S HA 0.684 5.148 4.470 -0.011 0.000 0.301 65 S C -1.110 173.641 174.600 0.252 0.000 1.116 65 S CA -0.469 57.828 58.200 0.163 0.000 1.093 65 S CB 1.196 64.471 63.200 0.125 0.000 1.017 65 S HN 0.653 nan 8.310 nan 0.000 0.482 66 Y N 3.064 123.426 120.300 0.103 0.000 2.346 66 Y HA 0.583 5.126 4.550 -0.012 0.000 0.332 66 Y C -1.330 174.622 175.900 0.086 0.000 0.985 66 Y CA -1.378 56.767 58.100 0.075 0.000 1.112 66 Y CB 0.779 39.265 38.460 0.044 0.000 1.170 66 Y HN 0.560 nan 8.280 nan 0.000 0.447 67 L N 6.766 127.806 121.223 -0.304 0.000 2.292 67 L HA 0.516 4.849 4.340 -0.011 0.000 0.284 67 L C -0.930 175.656 176.870 -0.474 0.000 1.065 67 L CA 0.046 54.728 54.840 -0.262 0.000 0.806 67 L CB 0.520 42.530 42.059 -0.082 0.000 1.175 67 L HN 0.748 nan 8.230 nan 0.000 0.431 68 L N 1.766 122.802 121.223 -0.312 0.000 2.578 68 L HA 0.475 4.808 4.340 -0.011 0.000 0.259 68 L C 0.052 176.862 176.870 -0.100 0.000 1.082 68 L CA -1.174 53.515 54.840 -0.251 0.000 0.843 68 L CB 0.479 42.343 42.059 -0.324 0.000 1.535 68 L HN 0.454 nan 8.230 nan 0.000 0.510 69 E N -0.046 120.146 120.200 -0.013 0.000 2.465 69 E HA 0.414 4.757 4.350 -0.011 0.000 0.260 69 E C 0.027 176.668 176.600 0.068 0.000 0.980 69 E CA 1.205 57.626 56.400 0.035 0.000 0.927 69 E CB 0.373 30.112 29.700 0.065 0.000 0.934 69 E HN 0.657 nan 8.360 nan 0.000 0.459 70 G N 1.889 110.711 108.800 0.037 0.000 2.291 70 G HA2 0.272 4.226 3.960 -0.011 0.000 0.249 70 G HA3 0.272 4.226 3.960 -0.011 0.000 0.249 70 G C 0.181 175.096 174.900 0.024 0.000 1.340 70 G CA -0.430 44.690 45.100 0.033 0.000 1.017 70 G HN 0.759 nan 8.290 nan 0.000 0.470 71 G N -0.432 108.381 108.800 0.023 0.000 2.684 71 G HA2 0.523 4.476 3.960 -0.011 0.000 0.255 71 G HA3 0.523 4.476 3.960 -0.011 0.000 0.255 71 G C 0.393 175.324 174.900 0.050 0.000 1.219 71 G CA 1.023 46.143 45.100 0.033 0.000 0.901 71 G HN 1.194 nan 8.290 nan 0.000 0.548 72 S N -0.577 115.158 115.700 0.059 0.000 2.713 72 S HA 0.683 5.146 4.470 -0.011 0.000 0.283 72 S C -0.032 174.637 174.600 0.115 0.000 1.161 72 S CA -0.481 57.764 58.200 0.075 0.000 0.999 72 S CB 1.217 64.450 63.200 0.055 0.000 1.039 72 S HN 0.370 nan 8.310 nan 0.000 0.548 73 M N 1.468 121.149 119.600 0.134 0.000 2.464 73 M HA 0.585 5.058 4.480 -0.011 0.000 0.308 73 M C -0.603 175.786 176.300 0.148 0.000 1.127 73 M CA -0.612 54.794 55.300 0.176 0.000 0.913 73 M CB 1.633 34.377 32.600 0.241 0.000 1.689 73 M HN 0.720 nan 8.290 nan 0.000 0.445 74 A N 2.582 125.480 122.820 0.130 0.000 2.340 74 A HA 0.876 5.189 4.320 -0.011 0.000 0.331 74 A C -0.947 176.716 177.584 0.131 0.000 1.140 74 A CA -0.542 51.533 52.037 0.064 0.000 0.801 74 A CB 0.969 19.982 19.000 0.022 0.000 1.234 74 A HN 0.959 nan 8.150 nan 0.000 0.469 75 H N 0.148 119.253 119.070 0.058 0.000 2.851 75 H HA 0.765 5.314 4.556 -0.011 0.000 0.372 75 H C -1.512 173.862 175.328 0.077 0.000 1.158 75 H CA -0.600 55.490 56.048 0.071 0.000 1.159 75 H CB 2.029 31.850 29.762 0.098 0.000 1.757 75 H HN 0.685 nan 8.280 nan 0.000 0.546 76 E N 2.411 122.769 120.200 0.263 0.000 2.321 76 E HA 0.171 4.514 4.350 -0.011 0.000 0.281 76 E C -1.673 175.190 176.600 0.438 0.000 0.910 76 E CA -0.596 55.977 56.400 0.289 0.000 0.770 76 E CB 2.386 32.259 29.700 0.288 0.000 1.225 76 E HN 0.821 nan 8.360 nan 0.000 0.417 77 D N 2.407 122.997 120.400 0.317 0.000 2.525 77 D HA 0.146 4.779 4.640 -0.011 0.000 0.249 77 D C 0.714 176.708 176.300 -0.510 0.000 1.072 77 D CA -0.774 53.233 54.000 0.011 0.000 1.067 77 D CB 0.047 40.968 40.800 0.201 0.000 1.282 77 D HN 0.510 nan 8.370 nan 0.000 0.587 78 F N -1.733 117.436 119.950 -1.301 0.000 2.816 78 F HA 0.219 4.740 4.527 -0.010 0.000 0.302 78 F C 0.442 175.885 175.800 -0.596 0.000 1.178 78 F CA -0.845 56.138 58.000 -1.695 0.000 1.421 78 F CB -0.227 38.033 39.000 -1.234 0.000 1.114 78 F HN 0.068 nan 8.300 nan 0.000 0.573 79 C N 1.549 120.833 119.300 -0.027 0.000 3.183 79 C HA 0.508 4.961 4.460 -0.011 0.000 0.285 79 C C 1.905 176.927 174.990 0.052 0.000 1.313 79 C CA 0.344 59.326 59.018 -0.059 0.000 1.711 79 C CB -0.519 27.230 27.740 0.016 0.000 2.135 79 C HN 0.908 nan 8.230 nan 0.000 0.651 80 G N 0.791 109.661 108.800 0.116 0.000 2.157 80 G HA2 -0.247 3.706 3.960 -0.011 0.000 0.248 80 G HA3 -0.247 3.706 3.960 -0.011 0.000 0.248 80 G C -0.067 174.917 174.900 0.140 0.000 0.979 80 G CA 0.401 45.594 45.100 0.155 0.000 0.650 80 G HN 0.684 nan 8.290 nan 0.000 0.529 81 H N 1.686 120.788 119.070 0.055 0.000 2.767 81 H HA 0.599 5.148 4.556 -0.012 0.000 0.316 81 H C 0.829 176.153 175.328 -0.007 0.000 1.059 81 H CA 1.119 57.156 56.048 -0.017 0.000 1.461 81 H CB 0.706 30.394 29.762 -0.123 0.000 1.475 81 H HN 0.440 nan 8.280 nan 0.000 0.531 82 T N 1.639 115.836 114.554 -0.596 0.000 2.864 82 T HA 0.841 5.184 4.350 -0.011 0.000 0.289 82 T C 0.067 174.306 174.700 -0.769 0.000 1.082 82 T CA -0.437 61.354 62.100 -0.515 0.000 1.009 82 T CB 1.965 70.683 68.868 -0.250 0.000 1.234 82 T HN 0.872 nan 8.240 nan 0.000 0.526 83 G N -0.245 108.033 108.800 -0.870 0.000 2.368 83 G HA2 0.518 4.471 3.960 -0.011 0.000 0.293 83 G HA3 0.518 4.471 3.960 -0.011 0.000 0.293 83 G C -2.188 172.401 174.900 -0.519 0.000 1.467 83 G CA -0.976 43.707 45.100 -0.695 0.000 0.804 83 G HN 0.790 nan 8.290 nan 0.000 0.535 84 K N 0.078 120.383 120.400 -0.157 0.000 2.482 84 K HA 0.691 5.004 4.320 -0.011 0.000 0.251 84 K C -0.737 175.909 176.600 0.076 0.000 0.936 84 K CA -0.777 55.494 56.287 -0.026 0.000 0.791 84 K CB 1.669 34.155 32.500 -0.024 0.000 1.213 84 K HN 0.485 nan 8.250 nan 0.000 0.428 85 M N 3.073 122.748 119.600 0.126 0.000 2.294 85 M HA 0.374 4.847 4.480 -0.011 0.000 0.335 85 M C -0.562 175.787 176.300 0.081 0.000 1.079 85 M CA -0.914 54.462 55.300 0.126 0.000 0.982 85 M CB 1.651 34.351 32.600 0.167 0.000 1.651 85 M HN 0.501 nan 8.290 nan 0.000 0.437 86 N N 2.288 121.022 118.700 0.056 0.000 2.432 86 N HA 0.558 5.292 4.740 -0.011 0.000 0.292 86 N C -2.682 172.831 175.510 0.005 0.000 1.193 86 N CA -1.814 51.255 53.050 0.032 0.000 0.878 86 N CB 0.856 39.359 38.487 0.026 0.000 1.252 86 N HN 0.215 nan 8.380 nan 0.000 0.520 87 P HA -0.012 nan 4.420 nan 0.000 0.259 87 P C 0.719 177.974 177.300 -0.076 0.000 1.163 87 P CA 1.277 64.342 63.100 -0.058 0.000 0.760 87 P CB 0.112 31.791 31.700 -0.035 0.000 0.762 88 G N 1.932 110.624 108.800 -0.180 0.000 2.195 88 G HA2 -0.191 3.762 3.960 -0.011 0.000 0.246 88 G HA3 -0.191 3.762 3.960 -0.011 0.000 0.246 88 G C 0.011 174.914 174.900 0.005 0.000 0.984 88 G CA -0.245 44.780 45.100 -0.124 0.000 0.633 88 G HN 0.490 nan 8.290 nan 0.000 0.525 89 D N -0.072 120.329 120.400 0.002 0.000 2.344 89 D HA 0.622 5.255 4.640 -0.011 0.000 0.244 89 D C 0.212 176.624 176.300 0.188 0.000 1.134 89 D CA -0.020 54.040 54.000 0.101 0.000 0.930 89 D CB 1.880 42.737 40.800 0.095 0.000 1.175 89 D HN 0.375 nan 8.370 nan 0.000 0.437 90 L N 0.740 122.095 121.223 0.221 0.000 2.381 90 L HA 0.378 4.711 4.340 -0.011 0.000 0.268 90 L C -1.296 175.709 176.870 0.224 0.000 0.997 90 L CA -0.441 54.556 54.840 0.261 0.000 0.818 90 L CB 1.902 44.105 42.059 0.241 0.000 1.310 90 L HN 0.289 nan 8.230 nan 0.000 0.416 91 Q N 4.584 124.515 119.800 0.218 0.000 2.290 91 Q HA 0.232 4.565 4.340 -0.011 0.000 0.269 91 Q C -2.101 174.033 176.000 0.223 0.000 1.016 91 Q CA -0.592 55.336 55.803 0.208 0.000 0.754 91 Q CB 1.436 30.244 28.738 0.116 0.000 1.247 91 Q HN 0.796 nan 8.270 nan 0.000 0.451 92 W N 7.664 129.018 121.300 0.090 0.000 2.298 92 W HA 0.357 5.011 4.660 -0.010 0.000 0.327 92 W C -1.630 174.882 176.519 -0.013 0.000 0.988 92 W CA -0.673 56.700 57.345 0.048 0.000 1.448 92 W CB 1.082 30.565 29.460 0.038 0.000 1.243 92 W HN 0.645 nan 8.180 nan 0.000 0.388 93 M N 5.573 125.147 119.600 -0.044 0.000 2.129 93 M HA 0.310 4.783 4.480 -0.011 0.000 0.348 93 M C -0.640 175.485 176.300 -0.291 0.000 1.116 93 M CA 0.263 55.432 55.300 -0.218 0.000 1.022 93 M CB 1.238 33.639 32.600 -0.331 0.000 1.599 93 M HN 0.051 nan 8.290 nan 0.000 0.449 94 T N 4.889 119.287 114.554 -0.259 0.000 2.738 94 T HA 0.418 4.762 4.350 -0.011 0.000 0.298 94 T C 0.978 175.447 174.700 -0.386 0.000 0.962 94 T CA -0.282 61.674 62.100 -0.240 0.000 0.972 94 T CB 1.183 69.987 68.868 -0.107 0.000 0.928 94 T HN 0.805 nan 8.240 nan 0.000 0.474 95 A N 3.320 125.854 122.820 -0.477 0.000 1.970 95 A HA 0.453 4.766 4.320 -0.011 0.000 0.216 95 A C 1.885 179.246 177.584 -0.371 0.000 1.170 95 A CA 0.999 52.733 52.037 -0.505 0.000 0.645 95 A CB -1.132 17.454 19.000 -0.689 0.000 0.816 95 A HN 1.178 nan 8.150 nan 0.000 0.447 96 G N 0.656 109.274 108.800 -0.304 0.000 2.652 96 G HA2 -0.473 3.481 3.960 -0.011 0.000 0.318 96 G HA3 -0.473 3.481 3.960 -0.011 0.000 0.318 96 G C 1.019 175.784 174.900 -0.224 0.000 1.295 96 G CA 1.614 46.586 45.100 -0.212 0.000 0.999 96 G HN 1.131 nan 8.290 nan 0.000 0.548 97 R N 1.080 121.451 120.500 -0.215 0.000 2.293 97 R HA 0.363 4.696 4.340 -0.011 0.000 0.219 97 R C 1.178 177.198 176.300 -0.467 0.000 1.091 97 R CA 1.404 57.350 56.100 -0.257 0.000 1.004 97 R CB -0.456 29.718 30.300 -0.210 0.000 0.865 97 R HN 2.150 nan 8.270 nan 0.000 0.469 98 G N 0.316 108.833 108.800 -0.472 0.000 2.249 98 G HA2 0.291 4.244 3.960 -0.011 0.000 0.252 98 G HA3 0.291 4.244 3.960 -0.011 0.000 0.252 98 G C -1.664 172.963 174.900 -0.455 0.000 1.697 98 G CA -0.929 43.732 45.100 -0.730 0.000 0.916 98 G HN 0.024 nan 8.290 nan 0.000 0.725 99 I N 1.966 122.317 120.570 -0.366 0.000 2.569 99 I HA 0.580 4.744 4.170 -0.011 0.000 0.290 99 I C -0.967 174.781 176.117 -0.615 0.000 1.088 99 I CA -1.028 59.960 61.300 -0.519 0.000 1.047 99 I CB 1.792 39.484 38.000 -0.513 0.000 1.237 99 I HN 0.587 nan 8.210 nan 0.000 0.421 100 L N 8.691 129.216 121.223 -1.163 0.000 2.349 100 L HA 0.626 4.959 4.340 -0.011 0.000 0.278 100 L C -0.717 175.812 176.870 -0.570 0.000 0.996 100 L CA 0.262 54.645 54.840 -0.763 0.000 0.825 100 L CB 0.841 42.446 42.059 -0.756 0.000 1.243 100 L HN 0.800 nan 8.230 nan 0.000 0.412 101 H N 2.896 121.759 119.070 -0.346 0.000 2.918 101 H HA 0.941 5.490 4.556 -0.012 0.000 0.303 101 H C -1.782 173.577 175.328 0.053 0.000 1.380 101 H CA -1.147 54.854 56.048 -0.077 0.000 1.134 101 H CB 1.466 31.205 29.762 -0.037 0.000 1.842 101 H HN 0.763 nan 8.280 nan 0.000 0.533 102 A N 0.831 123.759 122.820 0.179 0.000 2.386 102 A HA 0.523 4.836 4.320 -0.011 0.000 0.311 102 A C -1.189 176.424 177.584 0.049 0.000 1.068 102 A CA -0.791 51.325 52.037 0.132 0.000 0.743 102 A CB 1.714 20.846 19.000 0.219 0.000 1.258 102 A HN 0.716 nan 8.150 nan 0.000 0.429 103 E N 2.192 122.468 120.200 0.126 0.000 2.220 103 E HA 0.559 4.902 4.350 -0.011 0.000 0.256 103 E C -1.229 175.498 176.600 0.211 0.000 0.881 103 E CA -0.452 56.043 56.400 0.159 0.000 0.766 103 E CB 1.812 31.590 29.700 0.129 0.000 1.187 103 E HN 0.599 nan 8.360 nan 0.000 0.419 104 M N 2.384 122.082 119.600 0.163 0.000 2.446 104 M HA 0.431 4.904 4.480 -0.011 0.000 0.294 104 M C -2.758 173.623 176.300 0.134 0.000 1.158 104 M CA -2.675 52.697 55.300 0.120 0.000 0.899 104 M CB 1.576 34.219 32.600 0.073 0.000 1.687 104 M HN 0.082 nan 8.290 nan 0.000 0.455 105 P HA 0.077 nan 4.420 nan 0.000 0.267 105 P C 0.204 177.557 177.300 0.089 0.000 1.200 105 P CA -0.024 63.165 63.100 0.148 0.000 0.772 105 P CB 0.439 32.223 31.700 0.140 0.000 0.855 106 C N 0.333 119.680 119.300 0.078 0.000 3.226 106 C HA 0.614 5.067 4.460 -0.011 0.000 0.258 106 C C 0.319 175.331 174.990 0.036 0.000 1.688 106 C CA -0.236 58.811 59.018 0.049 0.000 1.774 106 C CB -1.357 26.408 27.740 0.042 0.000 3.167 106 C HN 0.547 nan 8.230 nan 0.000 0.509 107 S N -0.344 115.379 115.700 0.038 0.000 2.776 107 S HA 0.476 4.939 4.470 -0.011 0.000 0.292 107 S C 0.691 175.304 174.600 0.021 0.000 1.187 107 S CA 0.223 58.439 58.200 0.027 0.000 0.834 107 S CB 0.900 64.117 63.200 0.028 0.000 1.199 107 S HN 0.542 nan 8.310 nan 0.000 0.514 108 E N 0.931 121.140 120.200 0.015 0.000 2.047 108 E HA -0.132 4.212 4.350 -0.011 0.000 0.191 108 E C 0.429 177.034 176.600 0.008 0.000 0.987 108 E CA 1.137 57.543 56.400 0.010 0.000 0.799 108 E CB -0.447 29.257 29.700 0.007 0.000 0.752 108 E HN 0.808 nan 8.360 nan 0.000 0.449 109 E N 1.559 121.764 120.200 0.009 0.000 2.318 109 E HA 0.360 4.703 4.350 -0.011 0.000 0.265 109 E C -2.444 174.159 176.600 0.005 0.000 1.069 109 E CA -2.648 53.754 56.400 0.003 0.000 0.893 109 E CB 0.624 30.326 29.700 0.003 0.000 1.076 109 E HN -0.029 nan 8.360 nan 0.000 0.414 110 P HA 0.112 nan 4.420 nan 0.000 0.275 110 P C -1.017 176.264 177.300 -0.032 0.000 1.228 110 P CA -0.120 62.968 63.100 -0.021 0.000 0.786 110 P CB 0.994 32.660 31.700 -0.056 0.000 0.927 111 A N 2.342 125.147 122.820 -0.025 0.000 2.322 111 A HA 0.316 4.629 4.320 -0.011 0.000 0.269 111 A C -0.478 176.949 177.584 -0.262 0.000 1.094 111 A CA -0.038 51.974 52.037 -0.041 0.000 0.807 111 A CB -0.093 18.995 19.000 0.146 0.000 1.047 111 A HN 0.745 nan 8.150 nan 0.000 0.487 112 H N 0.312 119.200 119.070 -0.303 0.000 3.013 112 H HA 0.524 5.073 4.556 -0.013 0.000 0.326 112 H C -0.094 175.117 175.328 -0.195 0.000 0.973 112 H CA -0.114 55.729 56.048 -0.342 0.000 1.369 112 H CB 0.972 30.639 29.762 -0.158 0.000 1.598 112 H HN 0.953 nan 8.280 nan 0.000 0.518 113 G N 3.698 112.417 108.800 -0.135 0.000 2.727 113 G HA2 0.507 4.460 3.960 -0.011 0.000 0.289 113 G HA3 0.507 4.460 3.960 -0.011 0.000 0.289 113 G C -1.776 173.177 174.900 0.089 0.000 1.418 113 G CA -0.857 44.253 45.100 0.016 0.000 0.818 113 G HN 0.484 nan 8.290 nan 0.000 0.486 114 L N 0.053 121.337 121.223 0.102 0.000 2.385 114 L HA 0.628 4.961 4.340 -0.011 0.000 0.273 114 L C -0.394 176.503 176.870 0.045 0.000 0.990 114 L CA -0.677 54.157 54.840 -0.009 0.000 0.821 114 L CB 2.377 44.505 42.059 0.115 0.000 1.279 114 L HN 0.577 nan 8.230 nan 0.000 0.412 115 Q N 3.025 122.741 119.800 -0.141 0.000 2.321 115 Q HA 0.622 4.955 4.340 -0.011 0.000 0.270 115 Q C -1.836 174.177 176.000 0.022 0.000 1.032 115 Q CA -0.747 55.057 55.803 0.001 0.000 0.784 115 Q CB 2.568 31.290 28.738 -0.027 0.000 1.264 115 Q HN 0.563 nan 8.270 nan 0.000 0.448 116 L N 3.972 125.361 121.223 0.277 0.000 2.346 116 L HA 0.653 4.986 4.340 -0.011 0.000 0.276 116 L C -1.928 175.209 176.870 0.446 0.000 1.006 116 L CA -0.162 54.918 54.840 0.399 0.000 0.817 116 L CB 1.138 43.411 42.059 0.357 0.000 1.272 116 L HN 0.646 nan 8.230 nan 0.000 0.421 117 W N 5.485 126.832 121.300 0.078 0.000 2.329 117 W HA 0.583 5.241 4.660 -0.004 0.000 0.312 117 W C -0.874 175.700 176.519 0.091 0.000 1.054 117 W CA -1.024 56.345 57.345 0.041 0.000 1.245 117 W CB 1.487 30.872 29.460 -0.126 0.000 1.255 117 W HN 0.163 nan 8.180 nan 0.000 0.436 118 V N 4.831 124.900 119.914 0.258 0.000 2.370 118 V HA 0.189 4.303 4.120 -0.011 0.000 0.283 118 V C 0.402 176.563 176.094 0.111 0.000 1.023 118 V CA -1.095 61.307 62.300 0.170 0.000 0.857 118 V CB 0.967 32.874 31.823 0.141 0.000 0.985 118 V HN 0.379 nan 8.190 nan 0.000 0.443 119 N N 3.774 122.485 118.700 0.019 0.000 2.453 119 N HA 0.323 5.056 4.740 -0.011 0.000 0.253 119 N C -0.765 174.748 175.510 0.005 0.000 1.252 119 N CA 0.072 53.138 53.050 0.027 0.000 0.917 119 N CB 0.723 39.186 38.487 -0.041 0.000 1.117 119 N HN 0.603 nan 8.380 nan 0.000 0.442 120 L N 1.627 122.870 121.223 0.035 0.000 2.334 120 L HA 0.462 4.795 4.340 -0.011 0.000 0.273 120 L C 0.905 177.768 176.870 -0.012 0.000 1.013 120 L CA -0.952 53.889 54.840 0.001 0.000 0.816 120 L CB 1.615 43.678 42.059 0.006 0.000 1.278 120 L HN 0.506 nan 8.230 nan 0.000 0.431 121 R N 0.511 120.994 120.500 -0.028 0.000 2.734 121 R HA -0.019 4.314 4.340 -0.011 0.000 0.266 121 R C 1.324 177.617 176.300 -0.012 0.000 1.044 121 R CA 0.498 56.583 56.100 -0.026 0.000 1.128 121 R CB 0.960 31.243 30.300 -0.027 0.000 1.010 121 R HN 0.748 nan 8.270 nan 0.000 0.461 122 S N 0.995 116.689 115.700 -0.009 0.000 2.372 122 S HA -0.213 4.250 4.470 -0.011 0.000 0.227 122 S C 1.716 176.313 174.600 -0.006 0.000 1.044 122 S CA 2.144 60.343 58.200 -0.003 0.000 1.050 122 S CB -0.277 62.922 63.200 -0.002 0.000 0.901 122 S HN 0.809 nan 8.310 nan 0.000 0.447 123 S N 0.238 115.934 115.700 -0.007 0.000 2.500 123 S HA 0.023 4.486 4.470 -0.011 0.000 0.239 123 S C 1.186 175.780 174.600 -0.010 0.000 0.989 123 S CA 0.948 59.144 58.200 -0.007 0.000 0.951 123 S CB -0.397 62.801 63.200 -0.003 0.000 0.759 123 S HN 0.745 nan 8.310 nan 0.000 0.523 124 E N 0.206 120.399 120.200 -0.012 0.000 2.538 124 E HA 0.217 4.560 4.350 -0.011 0.000 0.207 124 E C 1.277 177.858 176.600 -0.031 0.000 1.002 124 E CA -0.262 56.127 56.400 -0.018 0.000 0.952 124 E CB 0.253 29.945 29.700 -0.014 0.000 1.031 124 E HN 0.467 nan 8.360 nan 0.000 0.476 125 K N 0.502 120.887 120.400 -0.025 0.000 2.209 125 K HA 0.008 4.321 4.320 -0.011 0.000 0.204 125 K C 1.211 177.776 176.600 -0.058 0.000 1.048 125 K CA 0.833 57.103 56.287 -0.029 0.000 0.940 125 K CB 0.183 32.682 32.500 -0.002 0.000 0.729 125 K HN 0.107 nan 8.250 nan 0.000 0.451 126 M N 1.135 120.701 119.600 -0.057 0.000 2.560 126 M HA 0.070 4.543 4.480 -0.011 0.000 0.297 126 M C 0.143 176.393 176.300 -0.082 0.000 1.201 126 M CA -0.141 55.112 55.300 -0.077 0.000 0.973 126 M CB -0.178 32.386 32.600 -0.061 0.000 1.401 126 M HN -0.157 nan 8.290 nan 0.000 0.497 127 V N -0.846 119.022 119.914 -0.076 0.000 3.432 127 V HA 0.167 4.280 4.120 -0.011 0.000 0.304 127 V C 0.497 176.535 176.094 -0.094 0.000 1.107 127 V CA -0.756 61.503 62.300 -0.068 0.000 1.153 127 V CB 0.379 32.173 31.823 -0.049 0.000 1.072 127 V HN 0.452 nan 8.190 nan 0.000 0.485 128 E N 2.699 122.852 120.200 -0.078 0.000 2.360 128 E HA 0.261 4.605 4.350 -0.011 0.000 0.269 128 E C -2.258 174.276 176.600 -0.109 0.000 1.022 128 E CA -1.727 54.620 56.400 -0.087 0.000 0.887 128 E CB 0.711 30.375 29.700 -0.061 0.000 0.990 128 E HN 0.736 nan 8.360 nan 0.000 0.426 129 P HA -0.040 nan 4.420 nan 0.000 0.269 129 P C -1.193 175.998 177.300 -0.183 0.000 1.209 129 P CA 0.195 63.173 63.100 -0.203 0.000 0.776 129 P CB 0.772 32.328 31.700 -0.239 0.000 0.876 130 Q N 1.647 121.301 119.800 -0.243 0.000 2.389 130 Q HA 0.426 4.759 4.340 -0.011 0.000 0.277 130 Q C -1.864 173.983 176.000 -0.255 0.000 1.082 130 Q CA -0.732 54.980 55.803 -0.152 0.000 0.810 130 Q CB 1.598 30.318 28.738 -0.030 0.000 1.374 130 Q HN 0.349 nan 8.270 nan 0.000 0.422 131 Y N 1.287 121.556 120.300 -0.052 0.000 2.350 131 Y HA 0.359 4.902 4.550 -0.011 0.000 0.338 131 Y C -0.668 175.264 175.900 0.054 0.000 0.961 131 Y CA -0.498 57.590 58.100 -0.020 0.000 1.100 131 Y CB 2.367 40.743 38.460 -0.141 0.000 1.179 131 Y HN 0.494 nan 8.280 nan 0.000 0.454 132 Q N 3.439 123.406 119.800 0.277 0.000 2.347 132 Q HA 0.377 4.711 4.340 -0.011 0.000 0.265 132 Q C -1.292 174.859 176.000 0.251 0.000 1.024 132 Q CA -0.610 55.323 55.803 0.217 0.000 0.731 132 Q CB 1.960 30.796 28.738 0.162 0.000 1.245 132 Q HN 0.626 nan 8.270 nan 0.000 0.472 133 E N 2.835 123.167 120.200 0.219 0.000 2.176 133 E HA 0.503 4.846 4.350 -0.011 0.000 0.267 133 E C -1.183 175.512 176.600 0.160 0.000 0.893 133 E CA -0.761 55.765 56.400 0.211 0.000 0.761 133 E CB 1.617 31.458 29.700 0.235 0.000 1.133 133 E HN 0.224 nan 8.360 nan 0.000 0.409 134 L N 2.572 123.886 121.223 0.151 0.000 2.381 134 L HA 0.359 4.693 4.340 -0.011 0.000 0.268 134 L C -0.077 176.861 176.870 0.113 0.000 0.997 134 L CA -0.841 54.068 54.840 0.115 0.000 0.818 134 L CB 1.368 43.485 42.059 0.098 0.000 1.310 134 L HN 0.270 nan 8.230 nan 0.000 0.416 135 K N 0.566 121.019 120.400 0.088 0.000 2.185 135 K HA 0.188 4.501 4.320 -0.011 0.000 0.271 135 K C 1.145 177.789 176.600 0.072 0.000 1.013 135 K CA -0.037 56.296 56.287 0.077 0.000 0.943 135 K CB 1.568 34.103 32.500 0.058 0.000 0.998 135 K HN 0.656 nan 8.250 nan 0.000 0.468 136 S N 2.328 118.069 115.700 0.068 0.000 2.400 136 S HA -0.230 4.233 4.470 -0.011 0.000 0.234 136 S C 1.106 175.736 174.600 0.049 0.000 1.049 136 S CA 2.123 60.362 58.200 0.066 0.000 1.039 136 S CB 0.056 63.282 63.200 0.042 0.000 0.856 136 S HN 0.575 nan 8.310 nan 0.000 0.465 137 E N 0.858 121.081 120.200 0.038 0.000 2.204 137 E HA -0.057 4.287 4.350 -0.011 0.000 0.194 137 E C 1.846 178.461 176.600 0.026 0.000 0.989 137 E CA 1.207 57.623 56.400 0.027 0.000 0.824 137 E CB -0.181 29.533 29.700 0.023 0.000 0.756 137 E HN 0.717 nan 8.360 nan 0.000 0.477 138 E N 0.221 120.441 120.200 0.034 0.000 2.502 138 E HA 0.062 4.405 4.350 -0.011 0.000 0.194 138 E C 0.007 176.621 176.600 0.023 0.000 1.062 138 E CA 0.075 56.492 56.400 0.029 0.000 0.867 138 E CB 0.245 29.967 29.700 0.038 0.000 0.888 138 E HN 0.267 nan 8.360 nan 0.000 0.510 139 I N 3.146 123.734 120.570 0.029 0.000 2.297 139 I HA 0.181 4.344 4.170 -0.011 0.000 0.291 139 I C -2.326 173.789 176.117 -0.004 0.000 1.033 139 I CA -2.487 58.822 61.300 0.016 0.000 1.253 139 I CB 0.755 38.783 38.000 0.045 0.000 1.396 139 I HN -0.315 nan 8.210 nan 0.000 0.476 140 P HA 0.037 nan 4.420 nan 0.000 0.264 140 P C -0.778 176.492 177.300 -0.049 0.000 1.193 140 P CA 0.077 63.158 63.100 -0.031 0.000 0.763 140 P CB 0.328 32.007 31.700 -0.036 0.000 0.810 141 K N 3.595 123.968 120.400 -0.044 0.000 3.084 141 K HA 0.245 4.558 4.320 -0.011 0.000 0.172 141 K C -2.235 174.332 176.600 -0.056 0.000 1.078 141 K CA -1.341 54.910 56.287 -0.060 0.000 0.875 141 K CB 0.752 33.227 32.500 -0.041 0.000 1.064 141 K HN 0.439 nan 8.250 nan 0.000 0.597 142 P HA 0.029 nan 4.420 nan 0.000 0.272 142 P C -0.392 176.878 177.300 -0.051 0.000 1.230 142 P CA -0.034 63.040 63.100 -0.044 0.000 0.788 142 P CB 1.243 32.921 31.700 -0.038 0.000 0.949 143 S N -0.194 115.488 115.700 -0.029 0.000 2.556 143 S HA 0.738 5.201 4.470 -0.011 0.000 0.271 143 S C -1.062 173.537 174.600 -0.001 0.000 1.135 143 S CA -0.846 57.340 58.200 -0.023 0.000 0.858 143 S CB 2.454 65.641 63.200 -0.020 0.000 1.114 143 S HN 0.585 nan 8.310 nan 0.000 0.468 144 K N 0.558 120.965 120.400 0.011 0.000 2.575 144 K HA 0.339 4.652 4.320 -0.011 0.000 0.255 144 K C -1.566 175.059 176.600 0.042 0.000 0.953 144 K CA -0.312 55.994 56.287 0.030 0.000 0.840 144 K CB 0.886 33.414 32.500 0.048 0.000 1.303 144 K HN 0.709 nan 8.250 nan 0.000 0.438 145 D N 3.434 123.855 120.400 0.036 0.000 2.686 145 D HA -0.201 4.432 4.640 -0.011 0.000 0.235 145 D C 0.584 176.909 176.300 0.042 0.000 1.160 145 D CA 2.059 56.082 54.000 0.039 0.000 0.645 145 D CB -1.002 39.827 40.800 0.048 0.000 1.039 145 D HN 1.113 nan 8.370 nan 0.000 0.423 146 G N -1.995 106.825 108.800 0.033 0.000 2.159 146 G HA2 -0.284 3.669 3.960 -0.011 0.000 0.256 146 G HA3 -0.284 3.669 3.960 -0.011 0.000 0.256 146 G C 0.272 175.199 174.900 0.044 0.000 0.977 146 G CA 0.226 45.347 45.100 0.035 0.000 0.652 146 G HN 0.604 nan 8.290 nan 0.000 0.531 147 V N 1.400 121.338 119.914 0.040 0.000 2.378 147 V HA 0.670 4.783 4.120 -0.011 0.000 0.288 147 V C 0.168 176.259 176.094 -0.004 0.000 1.016 147 V CA -0.126 62.197 62.300 0.038 0.000 0.840 147 V CB 1.735 33.574 31.823 0.027 0.000 0.994 147 V HN 0.278 nan 8.190 nan 0.000 0.431 148 T N 4.632 119.178 114.554 -0.013 0.000 2.792 148 T HA 0.655 4.998 4.350 -0.011 0.000 0.280 148 T C -0.457 174.160 174.700 -0.139 0.000 0.990 148 T CA -0.426 61.636 62.100 -0.064 0.000 0.960 148 T CB 1.706 70.540 68.868 -0.056 0.000 0.939 148 T HN 0.331 nan 8.240 nan 0.000 0.439 149 V N 2.232 122.017 119.914 -0.215 0.000 2.540 149 V HA 0.777 4.890 4.120 -0.011 0.000 0.302 149 V C -0.064 175.866 176.094 -0.274 0.000 1.035 149 V CA -1.133 60.926 62.300 -0.401 0.000 0.873 149 V CB 1.742 33.233 31.823 -0.552 0.000 0.992 149 V HN 1.055 nan 8.190 nan 0.000 0.428 150 A N 4.209 126.865 122.820 -0.273 0.000 2.253 150 A HA 0.672 4.986 4.320 -0.011 0.000 0.316 150 A C -0.320 177.125 177.584 -0.232 0.000 1.327 150 A CA -0.424 51.508 52.037 -0.175 0.000 0.917 150 A CB 0.696 19.645 19.000 -0.084 0.000 1.162 150 A HN 0.749 nan 8.150 nan 0.000 0.535 151 V N 5.769 125.577 119.914 -0.177 0.000 2.326 151 V HA 0.009 4.122 4.120 -0.011 0.000 0.249 151 V C 1.120 177.126 176.094 -0.148 0.000 1.114 151 V CA -0.211 61.998 62.300 -0.151 0.000 1.028 151 V CB -0.491 31.273 31.823 -0.098 0.000 1.170 151 V HN 0.816 nan 8.190 nan 0.000 0.494 152 I N 2.791 123.229 120.570 -0.221 0.000 2.202 152 I HA -0.029 4.134 4.170 -0.011 0.000 0.242 152 I C 1.187 177.249 176.117 -0.093 0.000 1.091 152 I CA 1.263 62.400 61.300 -0.271 0.000 1.368 152 I CB -0.684 36.896 38.000 -0.700 0.000 1.058 152 I HN 0.771 nan 8.210 nan 0.000 0.410 153 S N -0.918 114.777 115.700 -0.008 0.000 2.533 153 S HA 0.684 5.147 4.470 -0.011 0.000 0.271 153 S C -0.209 174.424 174.600 0.055 0.000 1.143 153 S CA 0.054 58.243 58.200 -0.018 0.000 0.891 153 S CB 2.136 65.302 63.200 -0.056 0.000 1.105 153 S HN 0.861 nan 8.310 nan 0.000 0.468 154 G N 1.615 110.433 108.800 0.030 0.000 2.475 154 G HA2 0.100 4.053 3.960 -0.011 0.000 0.223 154 G HA3 0.100 4.053 3.960 -0.011 0.000 0.223 154 G C -0.755 174.163 174.900 0.030 0.000 1.201 154 G CA 0.032 45.174 45.100 0.071 0.000 0.962 154 G HN 1.207 nan 8.290 nan 0.000 0.586 155 E N -0.342 119.877 120.200 0.033 0.000 2.335 155 E HA 0.622 4.965 4.350 -0.011 0.000 0.280 155 E C -0.784 175.831 176.600 0.025 0.000 0.918 155 E CA -0.306 56.103 56.400 0.014 0.000 0.765 155 E CB 1.644 31.350 29.700 0.011 0.000 1.218 155 E HN 1.856 nan 8.360 nan 0.000 0.425 156 A N 3.730 126.556 122.820 0.009 0.000 2.517 156 A HA 0.505 4.818 4.320 -0.011 0.000 0.297 156 A C -0.121 177.477 177.584 0.025 0.000 1.050 156 A CA -0.522 51.535 52.037 0.033 0.000 0.694 156 A CB 0.729 19.708 19.000 -0.035 0.000 1.277 156 A HN 0.818 nan 8.150 nan 0.000 0.400 157 L N 0.917 122.187 121.223 0.079 0.000 4.001 157 L HA -0.329 4.004 4.340 -0.011 0.000 0.413 157 L C 1.408 178.298 176.870 0.033 0.000 1.185 157 L CA 1.032 55.911 54.840 0.064 0.000 0.963 157 L CB -1.653 40.422 42.059 0.028 0.000 1.976 157 L HN 2.335 nan 8.230 nan 0.000 0.939 158 G N -1.271 107.547 108.800 0.029 0.000 2.176 158 G HA2 -0.267 3.686 3.960 -0.011 0.000 0.253 158 G HA3 -0.267 3.686 3.960 -0.011 0.000 0.253 158 G C 0.157 175.060 174.900 0.005 0.000 0.979 158 G CA 0.200 45.310 45.100 0.016 0.000 0.641 158 G HN 0.283 nan 8.290 nan 0.000 0.530 159 I N 0.988 121.557 120.570 -0.002 0.000 2.354 159 I HA 0.447 4.610 4.170 -0.011 0.000 0.292 159 I C 0.316 176.426 176.117 -0.012 0.000 0.989 159 I CA -0.915 60.379 61.300 -0.010 0.000 1.188 159 I CB 1.352 39.340 38.000 -0.020 0.000 1.342 159 I HN 0.025 nan 8.210 nan 0.000 0.457 160 K N 3.466 123.859 120.400 -0.010 0.000 2.185 160 K HA 0.376 4.689 4.320 -0.011 0.000 0.269 160 K C 0.140 176.730 176.600 -0.018 0.000 0.987 160 K CA -0.412 55.869 56.287 -0.010 0.000 0.865 160 K CB 2.027 34.525 32.500 -0.005 0.000 1.090 160 K HN 0.628 nan 8.250 nan 0.000 0.450 161 S N 1.675 117.360 115.700 -0.025 0.000 2.593 161 S HA 0.098 4.561 4.470 -0.011 0.000 0.269 161 S C 0.498 175.077 174.600 -0.035 0.000 1.334 161 S CA -0.135 58.042 58.200 -0.037 0.000 1.015 161 S CB 0.619 63.786 63.200 -0.056 0.000 0.912 161 S HN 0.593 nan 8.310 nan 0.000 0.541 162 K N 1.414 121.793 120.400 -0.036 0.000 2.358 162 K HA 0.250 4.563 4.320 -0.011 0.000 0.197 162 K C -0.448 176.125 176.600 -0.045 0.000 1.025 162 K CA -0.130 56.139 56.287 -0.029 0.000 1.104 162 K CB 0.504 32.994 32.500 -0.016 0.000 0.855 162 K HN 0.400 nan 8.250 nan 0.000 0.531 163 V N 2.411 122.265 119.914 -0.099 0.000 2.585 163 V HA -0.117 3.996 4.120 -0.011 0.000 0.296 163 V C -0.175 175.789 176.094 -0.217 0.000 1.035 163 V CA -0.138 62.044 62.300 -0.198 0.000 1.084 163 V CB -0.224 31.384 31.823 -0.360 0.000 0.953 163 V HN 0.156 nan 8.190 nan 0.000 0.483 164 Y N 5.136 125.242 120.300 -0.323 0.000 2.336 164 Y HA 0.464 5.009 4.550 -0.009 0.000 0.335 164 Y C 0.626 176.285 175.900 -0.402 0.000 1.046 164 Y CA -1.158 56.781 58.100 -0.267 0.000 1.198 164 Y CB 1.040 39.404 38.460 -0.161 0.000 1.182 164 Y HN 0.729 nan 8.280 nan 0.000 0.502 165 T N 5.384 119.508 114.554 -0.716 0.000 2.893 165 T HA 0.380 4.724 4.350 -0.011 0.000 0.324 165 T C 0.826 175.145 174.700 -0.635 0.000 1.082 165 T CA -0.969 60.732 62.100 -0.664 0.000 0.983 165 T CB 0.828 69.477 68.868 -0.365 0.000 1.005 165 T HN 0.717 nan 8.240 nan 0.000 0.475 166 R N 2.064 122.139 120.500 -0.708 0.000 2.119 166 R HA -0.054 4.279 4.340 -0.011 0.000 0.246 166 R C 0.612 176.799 176.300 -0.188 0.000 1.146 166 R CA 1.118 56.970 56.100 -0.414 0.000 0.962 166 R CB -1.211 28.958 30.300 -0.218 0.000 0.863 166 R HN 0.571 nan 8.270 nan 0.000 0.442 167 T N 3.793 118.266 114.554 -0.135 0.000 2.853 167 T HA 0.279 4.623 4.350 -0.011 0.000 0.317 167 T C -2.545 172.068 174.700 -0.146 0.000 1.059 167 T CA -1.498 60.523 62.100 -0.131 0.000 0.954 167 T CB 1.770 70.567 68.868 -0.119 0.000 0.994 167 T HN -0.084 nan 8.240 nan 0.000 0.479 168 P HA 0.006 nan 4.420 nan 0.000 0.252 168 P C -0.570 176.533 177.300 -0.328 0.000 1.147 168 P CA 0.640 63.645 63.100 -0.157 0.000 0.779 168 P CB 0.065 31.695 31.700 -0.117 0.000 0.733 169 T N 3.980 118.557 114.554 0.038 0.000 2.952 169 T HA 0.476 4.819 4.350 -0.011 0.000 0.305 169 T C -0.920 174.024 174.700 0.406 0.000 1.064 169 T CA -0.520 61.714 62.100 0.223 0.000 1.008 169 T CB 1.125 70.258 68.868 0.443 0.000 1.078 169 T HN 0.073 nan 8.240 nan 0.000 0.459 170 L N 3.447 124.967 121.223 0.495 0.000 2.296 170 L HA 0.652 4.985 4.340 -0.011 0.000 0.286 170 L C -1.539 175.518 176.870 0.311 0.000 1.023 170 L CA -0.695 54.377 54.840 0.387 0.000 0.812 170 L CB 0.804 43.092 42.059 0.381 0.000 1.223 170 L HN 0.827 nan 8.230 nan 0.000 0.421 171 Y N 6.316 126.681 120.300 0.109 0.000 2.317 171 Y HA 0.572 5.118 4.550 -0.006 0.000 0.325 171 Y C -1.691 174.171 175.900 -0.064 0.000 1.066 171 Y CA -1.046 57.069 58.100 0.025 0.000 1.203 171 Y CB 1.152 39.689 38.460 0.129 0.000 1.127 171 Y HN 0.518 nan 8.280 nan 0.000 0.451 172 L N 5.466 126.851 121.223 0.270 0.000 2.365 172 L HA 0.405 4.739 4.340 -0.011 0.000 0.273 172 L C -0.978 175.843 176.870 -0.083 0.000 1.000 172 L CA -0.853 53.953 54.840 -0.057 0.000 0.819 172 L CB 1.956 43.859 42.059 -0.260 0.000 1.284 172 L HN 0.579 nan 8.230 nan 0.000 0.418 173 D N 2.813 123.071 120.400 -0.237 0.000 2.392 173 D HA 0.312 4.945 4.640 -0.011 0.000 0.228 173 D C -1.224 174.905 176.300 -0.285 0.000 1.074 173 D CA -0.244 53.707 54.000 -0.082 0.000 0.838 173 D CB 0.829 41.675 40.800 0.078 0.000 1.067 173 D HN 0.095 nan 8.370 nan 0.000 0.511 174 F N 2.510 122.295 119.950 -0.275 0.000 2.421 174 F HA 0.404 4.923 4.527 -0.012 0.000 0.337 174 F C 0.867 176.456 175.800 -0.352 0.000 1.105 174 F CA -0.515 57.199 58.000 -0.476 0.000 1.049 174 F CB 1.568 39.934 39.000 -1.057 0.000 1.139 174 F HN -0.007 nan 8.300 nan 0.000 0.479 175 K N 4.772 125.159 120.400 -0.020 0.000 2.507 175 K HA 0.554 4.867 4.320 -0.011 0.000 0.252 175 K C -1.435 175.197 176.600 0.055 0.000 0.943 175 K CA -0.539 55.738 56.287 -0.017 0.000 0.808 175 K CB 2.012 34.443 32.500 -0.115 0.000 1.142 175 K HN 0.512 nan 8.250 nan 0.000 0.426 176 L N 2.788 124.082 121.223 0.118 0.000 2.313 176 L HA 0.380 4.713 4.340 -0.011 0.000 0.283 176 L C -0.183 176.747 176.870 0.099 0.000 1.013 176 L CA -1.073 53.846 54.840 0.132 0.000 0.816 176 L CB 1.422 43.604 42.059 0.205 0.000 1.236 176 L HN 0.482 nan 8.230 nan 0.000 0.419 177 D N 3.397 123.839 120.400 0.070 0.000 2.344 177 D HA 0.222 4.855 4.640 -0.011 0.000 0.244 177 D C -2.290 174.044 176.300 0.057 0.000 1.134 177 D CA -1.298 52.734 54.000 0.053 0.000 0.930 177 D CB 0.878 41.700 40.800 0.037 0.000 1.175 177 D HN 0.186 nan 8.370 nan 0.000 0.437 178 P HA 0.087 nan 4.420 nan 0.000 0.262 178 P C 0.813 178.129 177.300 0.027 0.000 1.182 178 P CA 0.780 63.903 63.100 0.038 0.000 0.761 178 P CB 0.545 32.263 31.700 0.029 0.000 0.795 179 G N 2.269 111.080 108.800 0.018 0.000 2.268 179 G HA2 -0.232 3.721 3.960 -0.011 0.000 0.240 179 G HA3 -0.232 3.721 3.960 -0.011 0.000 0.240 179 G C 0.476 175.387 174.900 0.019 0.000 1.010 179 G CA -0.011 45.093 45.100 0.006 0.000 0.618 179 G HN 0.843 nan 8.290 nan 0.000 0.516 180 A N 0.534 123.379 122.820 0.042 0.000 2.462 180 A HA 0.590 4.903 4.320 -0.011 0.000 0.243 180 A C 0.440 178.068 177.584 0.073 0.000 1.076 180 A CA 1.343 53.416 52.037 0.061 0.000 0.773 180 A CB 0.499 19.544 19.000 0.076 0.000 1.010 180 A HN 0.763 nan 8.150 nan 0.000 0.493 181 K N 0.789 121.238 120.400 0.082 0.000 2.435 181 K HA 0.581 4.894 4.320 -0.011 0.000 0.251 181 K C -1.617 175.078 176.600 0.158 0.000 0.954 181 K CA -0.642 55.697 56.287 0.087 0.000 0.820 181 K CB 1.679 34.202 32.500 0.038 0.000 1.292 181 K HN 1.020 nan 8.250 nan 0.000 0.436 182 H N -0.448 118.631 119.070 0.014 0.000 3.064 182 H HA 0.346 4.895 4.556 -0.012 0.000 0.352 182 H C -2.070 173.258 175.328 -0.001 0.000 1.260 182 H CA -0.371 55.692 56.048 0.024 0.000 1.160 182 H CB 2.205 31.997 29.762 0.050 0.000 1.879 182 H HN 0.400 nan 8.280 nan 0.000 0.544 183 S N 2.898 118.158 115.700 -0.732 0.000 2.596 183 S HA 0.296 4.759 4.470 -0.011 0.000 0.318 183 S C -1.297 172.905 174.600 -0.663 0.000 1.097 183 S CA -0.667 57.235 58.200 -0.497 0.000 1.080 183 S CB 0.791 63.843 63.200 -0.246 0.000 0.991 183 S HN 0.632 nan 8.310 nan 0.000 0.471 184 Q N 5.971 125.574 119.800 -0.329 0.000 2.347 184 Q HA 0.500 4.834 4.340 -0.011 0.000 0.262 184 Q C -2.575 173.425 176.000 0.000 0.000 0.980 184 Q CA -2.271 53.510 55.803 -0.036 0.000 0.867 184 Q CB 1.384 30.291 28.738 0.282 0.000 1.242 184 Q HN 0.344 nan 8.270 nan 0.000 0.453 185 P HA 0.142 nan 4.420 nan 0.000 0.271 185 P C -0.746 176.538 177.300 -0.027 0.000 1.216 185 P CA 0.252 63.335 63.100 -0.028 0.000 0.771 185 P CB 0.838 32.514 31.700 -0.039 0.000 0.864 186 I N 4.387 124.924 120.570 -0.055 0.000 2.499 186 I HA 0.266 4.430 4.170 -0.011 0.000 0.288 186 I C -2.330 173.670 176.117 -0.194 0.000 1.048 186 I CA -2.988 58.264 61.300 -0.079 0.000 1.062 186 I CB 2.227 40.243 38.000 0.026 0.000 1.238 186 I HN 0.058 nan 8.210 nan 0.000 0.426 187 P HA -0.061 nan 4.420 nan 0.000 0.263 187 P C -0.699 176.399 177.300 -0.337 0.000 1.175 187 P CA -0.048 62.654 63.100 -0.662 0.000 0.761 187 P CB 0.387 31.059 31.700 -1.714 0.000 0.794 188 K N 2.379 122.673 120.400 -0.177 0.000 2.451 188 K HA 0.307 4.621 4.320 -0.011 0.000 0.280 188 K C 1.560 178.216 176.600 0.093 0.000 1.020 188 K CA 1.637 57.910 56.287 -0.023 0.000 1.008 188 K CB -0.653 31.838 32.500 -0.015 0.000 0.917 188 K HN 0.708 nan 8.250 nan 0.000 0.478 189 G N 2.049 110.937 108.800 0.147 0.000 2.253 189 G HA2 -0.233 3.721 3.960 -0.011 0.000 0.251 189 G HA3 -0.233 3.721 3.960 -0.011 0.000 0.251 189 G C -0.477 174.622 174.900 0.332 0.000 0.998 189 G CA -0.142 45.085 45.100 0.211 0.000 0.621 189 G HN 0.473 nan 8.290 nan 0.000 0.524 190 W N 2.418 123.747 121.300 0.048 0.000 2.210 190 W HA 0.567 5.219 4.660 -0.013 0.000 0.330 190 W C 0.991 177.568 176.519 0.098 0.000 1.334 190 W CA 0.241 57.627 57.345 0.068 0.000 1.227 190 W CB 0.022 29.529 29.460 0.078 0.000 1.178 190 W HN 0.057 nan 8.180 nan 0.000 0.560 191 T N 3.300 118.003 114.554 0.248 0.000 2.888 191 T HA 0.336 4.679 4.350 -0.011 0.000 0.301 191 T C 0.210 175.123 174.700 0.354 0.000 1.001 191 T CA -0.045 62.211 62.100 0.261 0.000 1.147 191 T CB 0.249 69.268 68.868 0.252 0.000 0.931 191 T HN 0.388 nan 8.240 nan 0.000 0.541 192 S N 2.466 118.341 115.700 0.292 0.000 2.549 192 S HA 0.882 5.345 4.470 -0.011 0.000 0.280 192 S C -1.018 173.720 174.600 0.230 0.000 1.109 192 S CA -1.095 57.233 58.200 0.213 0.000 0.905 192 S CB 1.593 64.889 63.200 0.160 0.000 1.081 192 S HN 0.756 nan 8.310 nan 0.000 0.477 193 F N -0.744 119.197 119.950 -0.015 0.000 2.713 193 F HA 0.801 5.332 4.527 0.007 0.000 0.311 193 F C -2.065 173.708 175.800 -0.045 0.000 1.141 193 F CA -1.403 56.572 58.000 -0.041 0.000 0.939 193 F CB 0.796 39.750 39.000 -0.077 0.000 1.325 193 F HN 0.592 nan 8.300 nan 0.000 0.453 194 I N 2.380 123.038 120.570 0.147 0.000 2.465 194 I HA 0.346 4.509 4.170 -0.011 0.000 0.291 194 I C -1.725 174.575 176.117 0.305 0.000 1.014 194 I CA -1.002 60.361 61.300 0.105 0.000 1.093 194 I CB 2.213 40.232 38.000 0.033 0.000 1.267 194 I HN 0.735 nan 8.210 nan 0.000 0.431 195 Y N 5.592 126.017 120.300 0.209 0.000 2.328 195 Y HA 0.422 4.960 4.550 -0.020 0.000 0.336 195 Y C 0.127 176.194 175.900 0.278 0.000 0.960 195 Y CA -0.848 57.428 58.100 0.293 0.000 1.134 195 Y CB 1.472 40.202 38.460 0.450 0.000 1.166 195 Y HN 0.595 nan 8.280 nan 0.000 0.464 196 T N 4.362 118.662 114.554 -0.424 0.000 2.806 196 T HA 0.415 4.758 4.350 -0.011 0.000 0.290 196 T C 0.849 175.278 174.700 -0.451 0.000 0.966 196 T CA -0.411 61.525 62.100 -0.274 0.000 1.060 196 T CB 1.008 69.745 68.868 -0.218 0.000 0.927 196 T HN 0.734 nan 8.240 nan 0.000 0.485 197 I N 1.628 122.103 120.570 -0.159 0.000 2.899 197 I HA 0.148 4.311 4.170 -0.011 0.000 0.257 197 I C 1.019 177.077 176.117 -0.099 0.000 1.115 197 I CA -0.048 61.194 61.300 -0.096 0.000 1.451 197 I CB 0.166 38.078 38.000 -0.148 0.000 1.251 197 I HN 0.817 nan 8.210 nan 0.000 0.456 198 S N -0.253 115.445 115.700 -0.003 0.000 2.579 198 S HA 0.753 5.216 4.470 -0.011 0.000 0.272 198 S C -0.182 174.458 174.600 0.066 0.000 1.141 198 S CA -0.204 58.010 58.200 0.023 0.000 0.843 198 S CB 1.806 65.078 63.200 0.120 0.000 1.122 198 S HN 0.677 nan 8.310 nan 0.000 0.468 199 G N 1.181 110.003 108.800 0.036 0.000 2.782 199 G HA2 0.045 3.998 3.960 -0.011 0.000 0.228 199 G HA3 0.045 3.998 3.960 -0.011 0.000 0.228 199 G C -1.650 173.260 174.900 0.015 0.000 1.372 199 G CA -0.120 45.013 45.100 0.054 0.000 0.862 199 G HN 0.938 nan 8.290 nan 0.000 0.547 200 D N -0.997 119.420 120.400 0.029 0.000 2.342 200 D HA 0.648 5.282 4.640 -0.011 0.000 0.243 200 D C -0.473 175.829 176.300 0.003 0.000 1.019 200 D CA -0.168 53.815 54.000 -0.029 0.000 0.864 200 D CB 2.277 43.066 40.800 -0.018 0.000 1.315 200 D HN 0.788 nan 8.370 nan 0.000 0.468 201 V N 1.741 121.579 119.914 -0.127 0.000 2.888 201 V HA 0.380 4.493 4.120 -0.011 0.000 0.309 201 V C -1.806 174.165 176.094 -0.205 0.000 1.114 201 V CA -0.607 61.623 62.300 -0.117 0.000 0.940 201 V CB 1.757 33.342 31.823 -0.396 0.000 1.021 201 V HN 0.471 nan 8.190 nan 0.000 0.426 202 Y N 6.255 126.455 120.300 -0.166 0.000 2.353 202 Y HA 0.622 5.168 4.550 -0.006 0.000 0.340 202 Y C 0.410 176.214 175.900 -0.160 0.000 0.972 202 Y CA -0.472 57.544 58.100 -0.140 0.000 1.157 202 Y CB 1.451 39.856 38.460 -0.090 0.000 1.157 202 Y HN 0.445 nan 8.280 nan 0.000 0.495 203 I N 3.338 123.856 120.570 -0.087 0.000 2.412 203 I HA 0.789 4.952 4.170 -0.011 0.000 0.296 203 I C 0.416 176.504 176.117 -0.049 0.000 0.987 203 I CA -0.499 60.741 61.300 -0.101 0.000 1.180 203 I CB 1.647 39.551 38.000 -0.160 0.000 1.340 203 I HN 0.807 nan 8.210 nan 0.000 0.455 204 G N 6.210 114.987 108.800 -0.038 0.000 2.392 204 G HA2 -0.006 3.947 3.960 -0.011 0.000 0.677 204 G HA3 -0.006 3.947 3.960 -0.011 0.000 0.677 204 G C -3.293 171.598 174.900 -0.015 0.000 1.334 204 G CA -1.115 43.971 45.100 -0.022 0.000 0.961 204 G HN 0.398 nan 8.290 nan 0.000 0.616 205 P HA 0.227 nan 4.420 nan 0.000 0.270 205 P C 0.189 177.484 177.300 -0.008 0.000 1.223 205 P CA 0.017 63.109 63.100 -0.014 0.000 0.785 205 P CB 0.668 32.360 31.700 -0.013 0.000 0.923 206 D N 0.757 121.150 120.400 -0.013 0.000 2.254 206 D HA -0.208 4.425 4.640 -0.011 0.000 0.201 206 D C 1.205 177.500 176.300 -0.009 0.000 0.998 206 D CA 1.718 55.710 54.000 -0.013 0.000 0.885 206 D CB -0.279 40.510 40.800 -0.018 0.000 0.915 206 D HN 0.556 nan 8.370 nan 0.000 0.460 207 D N -0.798 119.599 120.400 -0.006 0.000 2.355 207 D HA 0.087 4.720 4.640 -0.011 0.000 0.206 207 D C 0.684 176.985 176.300 0.003 0.000 1.010 207 D CA 0.278 54.277 54.000 -0.003 0.000 0.875 207 D CB -0.165 40.633 40.800 -0.004 0.000 0.966 207 D HN 0.059 nan 8.370 nan 0.000 0.512 208 A N 0.600 123.422 122.820 0.003 0.000 3.154 208 A HA 0.260 4.573 4.320 -0.011 0.000 0.310 208 A C -0.040 177.550 177.584 0.010 0.000 1.093 208 A CA -0.604 51.436 52.037 0.005 0.000 1.006 208 A CB -0.238 18.761 19.000 -0.001 0.000 1.084 208 A HN 0.062 nan 8.150 nan 0.000 0.549 209 Q N 0.352 120.171 119.800 0.032 0.000 2.293 209 Q HA 0.348 4.682 4.340 -0.011 0.000 0.251 209 Q C -0.406 175.626 176.000 0.053 0.000 0.930 209 Q CA 0.132 55.974 55.803 0.065 0.000 0.893 209 Q CB 1.257 30.078 28.738 0.139 0.000 1.215 209 Q HN 0.662 nan 8.270 nan 0.000 0.425 210 Q N 1.562 121.353 119.800 -0.016 0.000 2.340 210 Q HA 0.264 4.597 4.340 -0.011 0.000 0.268 210 Q C -1.338 174.463 176.000 -0.331 0.000 1.031 210 Q CA -0.561 55.168 55.803 -0.124 0.000 0.804 210 Q CB 1.694 30.362 28.738 -0.116 0.000 1.286 210 Q HN 0.315 nan 8.270 nan 0.000 0.448 211 K N 4.521 124.605 120.400 -0.526 0.000 2.276 211 K HA 0.290 4.604 4.320 -0.011 0.000 0.285 211 K C -0.844 175.427 176.600 -0.548 0.000 1.062 211 K CA -0.350 55.391 56.287 -0.912 0.000 0.918 211 K CB 0.508 32.416 32.500 -0.987 0.000 1.055 211 K HN 0.516 nan 8.250 nan 0.000 0.477 212 I N 4.221 124.487 120.570 -0.507 0.000 2.362 212 I HA 0.232 4.395 4.170 -0.011 0.000 0.289 212 I C 0.420 176.290 176.117 -0.412 0.000 0.994 212 I CA -0.554 60.473 61.300 -0.455 0.000 1.158 212 I CB 1.417 39.198 38.000 -0.365 0.000 1.315 212 I HN 0.714 nan 8.210 nan 0.000 0.451 213 E N 6.636 126.550 120.200 -0.477 0.000 2.359 213 E HA 0.340 4.683 4.350 -0.011 0.000 0.255 213 E C -2.292 174.236 176.600 -0.120 0.000 1.191 213 E CA -1.577 54.670 56.400 -0.254 0.000 0.952 213 E CB 0.327 29.933 29.700 -0.157 0.000 1.152 213 E HN 0.317 nan 8.360 nan 0.000 0.496 214 P HA -0.088 nan 4.420 nan 0.000 0.269 214 P C -0.902 176.270 177.300 -0.213 0.000 1.217 214 P CA 0.549 63.452 63.100 -0.329 0.000 0.783 214 P CB 0.271 31.645 31.700 -0.544 0.000 0.898 215 H N -2.496 116.508 119.070 -0.110 0.000 2.958 215 H HA -0.185 4.362 4.556 -0.015 0.000 0.274 215 H C -0.175 175.061 175.328 -0.153 0.000 1.184 215 H CA 0.844 56.804 56.048 -0.146 0.000 1.143 215 H CB -2.596 27.159 29.762 -0.012 0.000 1.297 215 H HN 0.641 nan 8.280 nan 0.000 0.356 216 H N -0.423 118.544 119.070 -0.172 0.000 2.533 216 H HA 0.540 5.085 4.556 -0.017 0.000 0.343 216 H C 0.344 175.698 175.328 0.044 0.000 1.160 216 H CA -0.044 55.992 56.048 -0.020 0.000 1.218 216 H CB 1.384 31.113 29.762 -0.055 0.000 1.566 216 H HN 0.036 nan 8.280 nan 0.000 0.522 217 T N 1.757 116.484 114.554 0.288 0.000 2.756 217 T HA 0.558 4.901 4.350 -0.011 0.000 0.290 217 T C -0.273 174.538 174.700 0.185 0.000 0.985 217 T CA -0.719 61.562 62.100 0.302 0.000 0.955 217 T CB 0.419 69.397 68.868 0.184 0.000 0.930 217 T HN 0.672 nan 8.240 nan 0.000 0.451 218 A N 4.312 127.238 122.820 0.176 0.000 2.444 218 A HA 0.606 4.919 4.320 -0.011 0.000 0.332 218 A C 0.293 177.958 177.584 0.135 0.000 1.430 218 A CA -0.565 51.530 52.037 0.097 0.000 0.975 218 A CB -0.008 19.000 19.000 0.014 0.000 1.147 218 A HN 0.697 nan 8.150 nan 0.000 0.524 219 V N 3.705 123.682 119.914 0.106 0.000 2.715 219 V HA 0.213 4.326 4.120 -0.011 0.000 0.299 219 V C 0.342 176.494 176.094 0.097 0.000 1.054 219 V CA 0.228 62.602 62.300 0.123 0.000 1.077 219 V CB 0.918 32.781 31.823 0.066 0.000 0.972 219 V HN 0.718 nan 8.190 nan 0.000 0.484 220 L N 3.240 124.532 121.223 0.114 0.000 2.334 220 L HA 0.756 5.090 4.340 -0.011 0.000 0.273 220 L C 0.841 177.755 176.870 0.073 0.000 1.013 220 L CA -0.341 54.546 54.840 0.078 0.000 0.816 220 L CB 1.692 43.795 42.059 0.075 0.000 1.278 220 L HN 0.764 nan 8.230 nan 0.000 0.431 221 G N 0.300 109.130 108.800 0.051 0.000 2.641 221 G HA2 0.329 4.282 3.960 -0.011 0.000 0.239 221 G HA3 0.329 4.282 3.960 -0.011 0.000 0.239 221 G C -0.642 174.287 174.900 0.048 0.000 1.402 221 G CA -0.398 44.731 45.100 0.047 0.000 1.046 221 G HN 0.541 nan 8.290 nan 0.000 0.565 222 E N -1.084 119.139 120.200 0.039 0.000 2.415 222 E HA 0.468 4.811 4.350 -0.011 0.000 0.262 222 E C 0.468 177.083 176.600 0.025 0.000 1.038 222 E CA 1.618 58.039 56.400 0.036 0.000 0.921 222 E CB 0.773 30.490 29.700 0.028 0.000 0.950 222 E HN 0.991 nan 8.360 nan 0.000 0.438 223 G N 2.114 110.927 108.800 0.022 0.000 2.337 223 G HA2 0.007 3.961 3.960 -0.011 0.000 0.310 223 G HA3 0.007 3.961 3.960 -0.011 0.000 0.310 223 G C -0.520 174.382 174.900 0.003 0.000 1.534 223 G CA -0.127 44.978 45.100 0.009 0.000 0.982 223 G HN 0.552 nan 8.290 nan 0.000 0.672 224 D N -1.455 118.938 120.400 -0.011 0.000 2.350 224 D HA 0.230 4.863 4.640 -0.011 0.000 0.213 224 D C 1.036 177.316 176.300 -0.033 0.000 1.031 224 D CA 1.011 54.995 54.000 -0.026 0.000 0.861 224 D CB 0.393 41.174 40.800 -0.032 0.000 0.926 224 D HN 1.208 nan 8.370 nan 0.000 0.520 225 S N -1.460 114.225 115.700 -0.024 0.000 2.636 225 S HA 0.555 5.018 4.470 -0.011 0.000 0.268 225 S C -1.440 173.147 174.600 -0.023 0.000 1.159 225 S CA -0.832 57.351 58.200 -0.028 0.000 0.815 225 S CB 2.200 65.371 63.200 -0.049 0.000 1.130 225 S HN 0.078 nan 8.310 nan 0.000 0.471 226 V N 0.651 120.548 119.914 -0.029 0.000 2.876 226 V HA 0.675 4.788 4.120 -0.011 0.000 0.312 226 V C -1.307 174.748 176.094 -0.065 0.000 1.085 226 V CA -0.416 61.864 62.300 -0.033 0.000 0.945 226 V CB 1.854 33.670 31.823 -0.012 0.000 1.017 226 V HN 1.081 nan 8.190 nan 0.000 0.428 227 Q N 3.529 123.291 119.800 -0.063 0.000 2.293 227 Q HA 0.745 5.078 4.340 -0.011 0.000 0.261 227 Q C -1.376 174.585 176.000 -0.065 0.000 0.960 227 Q CA -0.653 55.108 55.803 -0.070 0.000 0.882 227 Q CB 2.021 30.727 28.738 -0.053 0.000 1.275 227 Q HN 0.867 nan 8.270 nan 0.000 0.445 228 V N 0.422 120.305 119.914 -0.052 0.000 2.656 228 V HA 0.709 4.823 4.120 -0.011 0.000 0.307 228 V C -0.966 175.137 176.094 0.015 0.000 1.051 228 V CA -0.776 61.489 62.300 -0.058 0.000 0.893 228 V CB 1.724 33.496 31.823 -0.087 0.000 0.999 228 V HN 0.911 nan 8.190 nan 0.000 0.426 229 E N 2.895 123.114 120.200 0.031 0.000 2.314 229 E HA 0.487 4.830 4.350 -0.011 0.000 0.272 229 E C -1.616 175.041 176.600 0.095 0.000 0.884 229 E CA -0.824 55.607 56.400 0.052 0.000 0.753 229 E CB 2.292 31.992 29.700 -0.001 0.000 1.213 229 E HN 0.863 nan 8.360 nan 0.000 0.432 230 N N 2.560 121.306 118.700 0.076 0.000 2.417 230 N HA 0.240 4.973 4.740 -0.011 0.000 0.274 230 N C -0.752 174.767 175.510 0.014 0.000 0.987 230 N CA -0.209 52.898 53.050 0.096 0.000 0.912 230 N CB 1.049 39.605 38.487 0.115 0.000 1.177 230 N HN 0.411 nan 8.380 nan 0.000 0.490 231 K N 1.277 121.669 120.400 -0.014 0.000 2.413 231 K HA 0.233 4.547 4.320 -0.011 0.000 0.204 231 K C -0.828 175.764 176.600 -0.013 0.000 1.041 231 K CA -0.222 56.004 56.287 -0.101 0.000 1.082 231 K CB 0.608 32.895 32.500 -0.355 0.000 0.871 231 K HN 0.516 nan 8.250 nan 0.000 0.535 232 D N 0.546 120.977 120.400 0.051 0.000 2.272 232 D HA 0.149 4.782 4.640 -0.011 0.000 0.247 232 D C -1.980 174.346 176.300 0.044 0.000 0.990 232 D CA -1.957 52.077 54.000 0.055 0.000 0.931 232 D CB 1.610 42.460 40.800 0.083 0.000 1.195 232 D HN -0.309 nan 8.370 nan 0.000 0.477 233 P HA -0.126 nan 4.420 nan 0.000 0.220 233 P C -0.458 176.864 177.300 0.037 0.000 1.144 233 P CA 1.268 64.386 63.100 0.030 0.000 0.800 233 P CB 0.100 31.815 31.700 0.025 0.000 0.772 234 K N -1.180 119.248 120.400 0.046 0.000 2.156 234 K HA 0.460 4.774 4.320 -0.011 0.000 0.254 234 K C -0.183 176.458 176.600 0.068 0.000 0.950 234 K CA -1.311 55.007 56.287 0.052 0.000 0.849 234 K CB 1.381 33.911 32.500 0.050 0.000 1.100 234 K HN -0.366 nan 8.250 nan 0.000 0.434 235 R N 0.930 121.470 120.500 0.068 0.000 2.566 235 R HA -0.062 4.272 4.340 -0.011 0.000 0.273 235 R C -0.540 175.837 176.300 0.127 0.000 0.981 235 R CA 0.614 56.764 56.100 0.084 0.000 1.091 235 R CB 0.345 30.681 30.300 0.061 0.000 0.924 235 R HN 0.716 nan 8.270 nan 0.000 0.411 236 S N 3.176 118.979 115.700 0.172 0.000 2.429 236 S HA 0.197 4.660 4.470 -0.011 0.000 0.302 236 S C -1.223 173.587 174.600 0.351 0.000 1.115 236 S CA -0.622 57.736 58.200 0.264 0.000 1.095 236 S CB 0.352 63.737 63.200 0.307 0.000 0.987 236 S HN 0.708 nan 8.310 nan 0.000 0.474 237 H N 4.740 123.949 119.070 0.231 0.000 2.547 237 H HA 0.638 5.188 4.556 -0.009 0.000 0.342 237 H C -1.062 174.435 175.328 0.281 0.000 1.048 237 H CA -1.025 55.117 56.048 0.157 0.000 1.204 237 H CB 0.786 30.616 29.762 0.114 0.000 1.493 237 H HN 0.688 nan 8.280 nan 0.000 0.511 238 F N 2.812 122.913 119.950 0.252 0.000 2.741 238 F HA 0.477 4.998 4.527 -0.009 0.000 0.311 238 F C -2.024 173.933 175.800 0.262 0.000 1.149 238 F CA -1.104 56.966 58.000 0.116 0.000 0.930 238 F CB 0.446 39.488 39.000 0.070 0.000 1.312 238 F HN 0.209 nan 8.300 nan 0.000 0.450 239 V N 0.685 120.845 119.914 0.409 0.000 2.715 239 V HA 0.878 4.992 4.120 -0.011 0.000 0.310 239 V C -1.525 174.730 176.094 0.269 0.000 1.054 239 V CA -0.917 61.568 62.300 0.309 0.000 0.928 239 V CB 1.566 33.555 31.823 0.277 0.000 1.007 239 V HN 1.111 nan 8.190 nan 0.000 0.437 240 L N 4.731 126.085 121.223 0.218 0.000 2.325 240 L HA 0.767 5.100 4.340 -0.011 0.000 0.281 240 L C -0.813 175.922 176.870 -0.226 0.000 1.004 240 L CA -0.230 54.651 54.840 0.069 0.000 0.823 240 L CB 1.004 43.291 42.059 0.381 0.000 1.236 240 L HN 0.742 nan 8.230 nan 0.000 0.415 241 I N 5.046 125.210 120.570 -0.677 0.000 2.498 241 I HA 0.818 4.981 4.170 -0.011 0.000 0.290 241 I C -0.443 175.343 176.117 -0.551 0.000 1.032 241 I CA -0.511 60.292 61.300 -0.828 0.000 1.073 241 I CB 1.945 38.991 38.000 -1.591 0.000 1.251 241 I HN 0.811 nan 8.210 nan 0.000 0.426 242 A N 4.143 126.948 122.820 -0.025 0.000 2.539 242 A HA 0.998 5.311 4.320 -0.011 0.000 0.296 242 A C -0.657 177.241 177.584 0.524 0.000 1.073 242 A CA -0.563 51.674 52.037 0.333 0.000 0.700 242 A CB 2.009 21.263 19.000 0.422 0.000 1.296 242 A HN 0.849 nan 8.150 nan 0.000 0.405 243 G N -0.210 108.774 108.800 0.306 0.000 2.673 243 G HA2 0.511 4.465 3.960 -0.011 0.000 0.292 243 G HA3 0.511 4.465 3.960 -0.011 0.000 0.292 243 G C -1.386 172.915 174.900 -0.999 0.000 1.450 243 G CA -0.520 44.263 45.100 -0.528 0.000 0.837 243 G HN 0.806 nan 8.290 nan 0.000 0.505 244 E N 1.366 120.637 120.200 -1.547 0.000 2.166 244 E HA 0.299 4.643 4.350 -0.011 0.000 0.279 244 E C -2.053 174.246 176.600 -0.501 0.000 1.095 244 E CA -1.508 54.271 56.400 -1.035 0.000 0.888 244 E CB 0.691 29.933 29.700 -0.763 0.000 1.041 244 E HN 0.037 nan 8.360 nan 0.000 0.414 245 P HA -0.091 nan 4.420 nan 0.000 0.266 245 P C 0.184 177.386 177.300 -0.164 0.000 1.193 245 P CA 0.375 63.356 63.100 -0.198 0.000 0.770 245 P CB 0.601 32.245 31.700 -0.093 0.000 0.836 246 L N 2.056 123.192 121.223 -0.144 0.000 2.298 246 L HA 0.143 4.476 4.340 -0.011 0.000 0.209 246 L C 0.912 177.746 176.870 -0.061 0.000 1.084 246 L CA 0.231 55.010 54.840 -0.102 0.000 0.816 246 L CB -0.321 41.679 42.059 -0.098 0.000 0.967 246 L HN 0.420 nan 8.230 nan 0.000 0.460 247 R N 1.091 121.559 120.500 -0.054 0.000 3.336 247 R HA -0.153 4.180 4.340 -0.011 0.000 0.260 247 R C -0.628 175.659 176.300 -0.022 0.000 1.032 247 R CA 0.451 56.532 56.100 -0.030 0.000 0.693 247 R CB -1.663 28.625 30.300 -0.020 0.000 1.134 247 R HN 0.496 nan 8.270 nan 0.000 0.433 248 E N -0.442 119.743 120.200 -0.025 0.000 2.392 248 E HA 0.437 4.780 4.350 -0.011 0.000 0.269 248 E C -2.496 174.098 176.600 -0.010 0.000 0.924 248 E CA -2.298 54.093 56.400 -0.015 0.000 0.784 248 E CB 1.571 31.262 29.700 -0.015 0.000 1.292 248 E HN -0.093 nan 8.360 nan 0.000 0.447 249 P HA 0.106 nan 4.420 nan 0.000 0.271 249 P C -1.136 176.169 177.300 0.008 0.000 1.216 249 P CA -0.257 62.845 63.100 0.004 0.000 0.776 249 P CB 0.534 32.239 31.700 0.008 0.000 0.881 250 V N 4.897 124.816 119.914 0.009 0.000 2.350 250 V HA 0.375 4.488 4.120 -0.011 0.000 0.285 250 V C 0.072 176.183 176.094 0.029 0.000 1.014 250 V CA -0.308 62.001 62.300 0.015 0.000 0.831 250 V CB 0.926 32.750 31.823 0.001 0.000 1.000 250 V HN 0.428 nan 8.190 nan 0.000 0.433 251 I N 4.917 125.517 120.570 0.050 0.000 2.411 251 I HA 0.446 4.609 4.170 -0.011 0.000 0.284 251 I C -0.280 175.899 176.117 0.102 0.000 1.012 251 I CA -0.335 61.006 61.300 0.068 0.000 1.119 251 I CB 1.833 39.875 38.000 0.070 0.000 1.261 251 I HN 0.633 nan 8.210 nan 0.000 0.448 252 Q N 6.128 125.986 119.800 0.097 0.000 2.348 252 Q HA 0.325 4.658 4.340 -0.011 0.000 0.265 252 Q C -1.304 174.792 176.000 0.160 0.000 0.998 252 Q CA -0.648 55.224 55.803 0.115 0.000 0.831 252 Q CB 1.248 30.017 28.738 0.051 0.000 1.251 252 Q HN 0.629 nan 8.270 nan 0.000 0.456 253 H N 3.908 123.033 119.070 0.091 0.000 2.786 253 H HA 0.432 4.981 4.556 -0.012 0.000 0.284 253 H C 0.569 175.877 175.328 -0.034 0.000 1.104 253 H CA 0.876 56.960 56.048 0.060 0.000 1.339 253 H CB 0.734 30.569 29.762 0.122 0.000 1.427 253 H HN 0.958 nan 8.280 nan 0.000 0.497 254 G N 5.428 113.989 108.800 -0.398 0.000 2.634 254 G HA2 -0.355 3.598 3.960 -0.011 0.000 0.318 254 G HA3 -0.355 3.598 3.960 -0.011 0.000 0.318 254 G C -1.024 173.737 174.900 -0.232 0.000 1.207 254 G CA 0.234 45.108 45.100 -0.377 0.000 0.987 254 G HN 0.635 nan 8.290 nan 0.000 0.547 255 P HA 0.226 nan 4.420 nan 0.000 0.241 255 P C -0.064 177.172 177.300 -0.106 0.000 1.191 255 P CA 0.683 63.571 63.100 -0.353 0.000 0.771 255 P CB 0.028 31.316 31.700 -0.688 0.000 0.929 256 F N 0.177 120.215 119.950 0.148 0.000 2.436 256 F HA 0.378 4.899 4.527 -0.011 0.000 0.340 256 F C 0.357 176.280 175.800 0.204 0.000 1.113 256 F CA -1.862 56.260 58.000 0.203 0.000 1.022 256 F CB 1.474 40.566 39.000 0.155 0.000 1.128 256 F HN -0.415 nan 8.300 nan 0.000 0.466 257 V N 5.286 125.460 119.914 0.434 0.000 2.398 257 V HA 0.421 4.535 4.120 -0.011 0.000 0.282 257 V C -0.109 176.115 176.094 0.217 0.000 1.014 257 V CA -0.460 61.989 62.300 0.248 0.000 0.838 257 V CB 0.874 32.762 31.823 0.109 0.000 1.018 257 V HN 0.701 nan 8.190 nan 0.000 0.432 258 M N 2.617 122.315 119.600 0.164 0.000 2.758 258 M HA 0.550 5.023 4.480 -0.011 0.000 0.281 258 M C 0.701 177.044 176.300 0.072 0.000 1.082 258 M CA -0.501 54.864 55.300 0.107 0.000 0.866 258 M CB 1.018 33.674 32.600 0.093 0.000 1.662 258 M HN 0.405 nan 8.290 nan 0.000 0.515 259 N N -0.770 117.959 118.700 0.048 0.000 2.414 259 N HA 0.044 4.778 4.740 -0.011 0.000 0.177 259 N C -0.155 175.372 175.510 0.030 0.000 1.062 259 N CA 0.261 53.330 53.050 0.032 0.000 0.890 259 N CB 0.577 39.076 38.487 0.020 0.000 1.070 259 N HN 0.760 nan 8.380 nan 0.000 0.454 260 T N -3.316 111.257 114.554 0.032 0.000 2.906 260 T HA 0.346 4.690 4.350 -0.011 0.000 0.295 260 T C 0.251 174.969 174.700 0.030 0.000 1.075 260 T CA -0.833 61.282 62.100 0.025 0.000 1.005 260 T CB 1.667 70.544 68.868 0.016 0.000 1.136 260 T HN -0.131 nan 8.240 nan 0.000 0.498 261 N N 0.265 118.979 118.700 0.022 0.000 2.149 261 N HA -0.133 4.600 4.740 -0.011 0.000 0.188 261 N C 1.796 177.314 175.510 0.014 0.000 1.019 261 N CA 1.410 54.471 53.050 0.017 0.000 0.857 261 N CB -0.057 38.435 38.487 0.008 0.000 0.997 261 N HN 0.836 nan 8.380 nan 0.000 0.426 262 E N 0.973 121.179 120.200 0.011 0.000 2.058 262 E HA -0.242 4.101 4.350 -0.011 0.000 0.194 262 E C 1.433 178.037 176.600 0.007 0.000 0.997 262 E CA 1.228 57.632 56.400 0.007 0.000 0.801 262 E CB 0.113 29.816 29.700 0.005 0.000 0.746 262 E HN 0.434 nan 8.360 nan 0.000 0.450 263 E N 0.058 120.265 120.200 0.012 0.000 2.106 263 E HA -0.164 4.179 4.350 -0.011 0.000 0.192 263 E C 2.127 178.732 176.600 0.007 0.000 0.984 263 E CA 0.625 57.030 56.400 0.007 0.000 0.806 263 E CB 0.042 29.751 29.700 0.015 0.000 0.750 263 E HN 0.323 nan 8.360 nan 0.000 0.458 264 I N 1.051 121.644 120.570 0.039 0.000 2.252 264 I HA -0.200 3.963 4.170 -0.011 0.000 0.245 264 I C 2.227 178.371 176.117 0.044 0.000 1.102 264 I CA 1.144 62.492 61.300 0.079 0.000 1.385 264 I CB -0.897 37.169 38.000 0.111 0.000 1.064 264 I HN 0.007 nan 8.210 nan 0.000 0.414 265 S N 0.367 116.076 115.700 0.016 0.000 2.356 265 S HA -0.247 4.216 4.470 -0.011 0.000 0.223 265 S C 1.888 176.490 174.600 0.003 0.000 1.032 265 S CA 1.393 59.599 58.200 0.010 0.000 1.005 265 S CB -0.261 62.940 63.200 0.002 0.000 0.867 265 S HN 0.395 nan 8.310 nan 0.000 0.449 266 Q N 1.744 121.538 119.800 -0.011 0.000 2.135 266 Q HA -0.008 4.325 4.340 -0.011 0.000 0.204 266 Q C 2.019 177.986 176.000 -0.056 0.000 0.981 266 Q CA 1.802 57.593 55.803 -0.019 0.000 0.856 266 Q CB -0.711 28.016 28.738 -0.017 0.000 0.902 266 Q HN 0.476 nan 8.270 nan 0.000 0.425 267 A N 0.202 122.936 122.820 -0.142 0.000 1.877 267 A HA -0.160 4.154 4.320 -0.011 0.000 0.216 267 A C 2.162 179.490 177.584 -0.426 0.000 1.186 267 A CA 1.597 53.386 52.037 -0.413 0.000 0.620 267 A CB -0.821 17.741 19.000 -0.731 0.000 0.822 267 A HN 0.477 nan 8.150 nan 0.000 0.443 268 I N -1.060 119.435 120.570 -0.125 0.000 2.208 268 I HA -0.261 3.903 4.170 -0.011 0.000 0.245 268 I C 2.443 178.635 176.117 0.124 0.000 1.097 268 I CA 1.107 62.516 61.300 0.181 0.000 1.363 268 I CB -0.309 37.824 38.000 0.223 0.000 1.051 268 I HN 0.291 nan 8.210 nan 0.000 0.413 269 L N 0.673 121.928 121.223 0.053 0.000 1.994 269 L HA -0.259 4.074 4.340 -0.011 0.000 0.208 269 L C 2.109 179.012 176.870 0.054 0.000 1.071 269 L CA 2.007 56.876 54.840 0.047 0.000 0.745 269 L CB -0.737 41.338 42.059 0.028 0.000 0.892 269 L HN 0.204 nan 8.230 nan 0.000 0.431 270 D N -1.231 119.209 120.400 0.066 0.000 2.133 270 D HA -0.270 4.364 4.640 -0.011 0.000 0.195 270 D C 2.038 178.450 176.300 0.188 0.000 0.997 270 D CA 1.443 55.533 54.000 0.150 0.000 0.840 270 D CB -0.308 40.626 40.800 0.223 0.000 0.947 270 D HN 0.310 nan 8.370 nan 0.000 0.452 271 F N 1.608 121.493 119.950 -0.108 0.000 2.113 271 F HA -0.056 4.465 4.527 -0.009 0.000 0.297 271 F C 2.376 178.119 175.800 -0.095 0.000 1.103 271 F CA 1.161 58.960 58.000 -0.335 0.000 1.248 271 F CB -0.182 38.556 39.000 -0.437 0.000 0.999 271 F HN -0.223 nan 8.300 nan 0.000 0.475 272 R N 0.532 120.964 120.500 -0.114 0.000 2.091 272 R HA -0.187 4.146 4.340 -0.011 0.000 0.238 272 R C 1.424 177.632 176.300 -0.153 0.000 1.136 272 R CA 2.240 58.242 56.100 -0.162 0.000 0.959 272 R CB -0.695 29.601 30.300 -0.006 0.000 0.856 272 R HN 0.433 nan 8.270 nan 0.000 0.437 273 N N -0.254 118.406 118.700 -0.066 0.000 2.336 273 N HA 0.125 4.858 4.740 -0.011 0.000 0.189 273 N C -0.266 175.239 175.510 -0.007 0.000 1.113 273 N CA 0.345 53.377 53.050 -0.030 0.000 0.858 273 N CB 0.733 39.222 38.487 0.004 0.000 0.970 273 N HN 0.324 nan 8.380 nan 0.000 0.471 274 A N 0.814 123.633 122.820 -0.002 0.000 2.648 274 A HA -0.233 4.080 4.320 -0.011 0.000 0.297 274 A C -0.373 177.286 177.584 0.125 0.000 1.467 274 A CA 1.029 53.121 52.037 0.092 0.000 0.731 274 A CB -1.771 17.260 19.000 0.051 0.000 1.085 274 A HN 0.374 nan 8.150 nan 0.000 0.437 275 K N -0.833 119.666 120.400 0.165 0.000 2.466 275 K HA 0.669 4.982 4.320 -0.011 0.000 0.260 275 K C 0.509 177.182 176.600 0.122 0.000 1.011 275 K CA -0.586 55.768 56.287 0.111 0.000 0.871 275 K CB 0.955 33.496 32.500 0.067 0.000 1.404 275 K HN 0.451 nan 8.250 nan 0.000 0.450 276 N N 0.474 119.202 118.700 0.046 0.000 2.714 276 N HA -0.276 4.457 4.740 -0.011 0.000 0.252 276 N C 0.302 175.780 175.510 -0.053 0.000 1.014 276 N CA 0.435 53.486 53.050 0.002 0.000 0.735 276 N CB -0.832 37.661 38.487 0.010 0.000 0.924 276 N HN 0.962 nan 8.380 nan 0.000 0.540 277 G N -1.714 107.039 108.800 -0.079 0.000 2.316 277 G HA2 -0.260 3.693 3.960 -0.011 0.000 0.203 277 G HA3 -0.260 3.693 3.960 -0.011 0.000 0.203 277 G C 0.138 174.908 174.900 -0.216 0.000 0.999 277 G CA -0.141 44.830 45.100 -0.214 0.000 0.649 277 G HN 0.301 nan 8.290 nan 0.000 0.489 278 F N 2.654 122.703 119.950 0.164 0.000 2.772 278 F HA 0.307 4.827 4.527 -0.012 0.000 0.302 278 F C 1.898 177.811 175.800 0.189 0.000 1.136 278 F CA -0.025 58.168 58.000 0.322 0.000 1.322 278 F CB 0.550 39.745 39.000 0.325 0.000 0.967 278 F HN 0.120 nan 8.300 nan 0.000 0.513 279 E N 0.432 120.718 120.200 0.144 0.000 2.114 279 E HA -0.257 4.086 4.350 -0.011 0.000 0.199 279 E C 1.621 178.242 176.600 0.035 0.000 1.008 279 E CA 1.384 57.811 56.400 0.045 0.000 0.810 279 E CB -0.448 29.224 29.700 -0.046 0.000 0.739 279 E HN 0.414 nan 8.360 nan 0.000 0.456 280 R N 0.364 120.825 120.500 -0.066 0.000 2.310 280 R HA 0.250 4.583 4.340 -0.011 0.000 0.202 280 R C 2.097 178.572 176.300 0.292 0.000 0.933 280 R CA 0.489 56.595 56.100 0.011 0.000 1.054 280 R CB -0.035 30.132 30.300 -0.222 0.000 0.985 280 R HN 0.218 nan 8.270 nan 0.000 0.489 281 A N 1.120 124.194 122.820 0.424 0.000 2.024 281 A HA -0.231 4.082 4.320 -0.011 0.000 0.220 281 A C 1.848 179.555 177.584 0.205 0.000 1.164 281 A CA 1.407 53.688 52.037 0.407 0.000 0.643 281 A CB -0.164 18.973 19.000 0.227 0.000 0.806 281 A HN 0.058 nan 8.150 nan 0.000 0.451 282 K N -0.710 119.764 120.400 0.124 0.000 2.000 282 K HA -0.164 4.150 4.320 -0.011 0.000 0.218 282 K C 2.360 179.021 176.600 0.101 0.000 1.053 282 K CA 2.406 58.731 56.287 0.064 0.000 0.946 282 K CB -0.914 31.616 32.500 0.050 0.000 0.723 282 K HN 0.497 nan 8.250 nan 0.000 0.446 283 T N -1.709 112.931 114.554 0.144 0.000 2.852 283 T HA -0.113 4.231 4.350 -0.011 0.000 0.256 283 T C 0.270 175.091 174.700 0.200 0.000 1.038 283 T CA 0.142 62.327 62.100 0.142 0.000 1.141 283 T CB -0.430 68.516 68.868 0.130 0.000 0.869 283 T HN 0.330 nan 8.240 nan 0.000 0.439 284 W N 3.356 124.721 121.300 0.110 0.000 2.484 284 W HA 0.233 4.886 4.660 -0.012 0.000 0.337 284 W C -0.184 176.410 176.519 0.124 0.000 1.214 284 W CA 0.468 57.900 57.345 0.144 0.000 1.296 284 W CB 0.265 29.878 29.460 0.254 0.000 1.174 284 W HN 0.068 nan 8.180 nan 0.000 0.564 285 K N 4.529 124.495 120.400 -0.723 0.000 2.553 285 K HA 0.195 4.509 4.320 -0.011 0.000 0.250 285 K C -0.442 175.416 176.600 -1.236 0.000 0.953 285 K CA -0.679 55.178 56.287 -0.718 0.000 0.800 285 K CB 1.676 33.983 32.500 -0.323 0.000 1.243 285 K HN 0.449 nan 8.250 nan 0.000 0.435 286 S N 1.650 116.610 115.700 -1.233 0.000 2.617 286 S HA 0.303 4.767 4.470 -0.011 0.000 0.269 286 S C 1.029 175.428 174.600 -0.336 0.000 1.292 286 S CA -0.464 57.232 58.200 -0.841 0.000 1.010 286 S CB 1.378 64.317 63.200 -0.434 0.000 0.944 286 S HN 0.412 nan 8.310 nan 0.000 0.536 287 K N 1.447 121.751 120.400 -0.159 0.000 1.980 287 K HA 0.011 4.324 4.320 -0.011 0.000 0.208 287 K C 2.130 178.697 176.600 -0.054 0.000 1.043 287 K CA 1.670 57.907 56.287 -0.083 0.000 0.938 287 K CB -1.044 31.438 32.500 -0.029 0.000 0.724 287 K HN 0.884 nan 8.250 nan 0.000 0.438 288 I N -1.411 119.150 120.570 -0.015 0.000 2.567 288 I HA -0.017 4.146 4.170 -0.011 0.000 0.257 288 I C 1.668 177.787 176.117 0.003 0.000 1.184 288 I CA 1.682 62.985 61.300 0.005 0.000 1.451 288 I CB -0.605 37.415 38.000 0.034 0.000 1.089 288 I HN 0.006 nan 8.210 nan 0.000 0.441 289 G N 0.511 109.304 108.800 -0.012 0.000 3.233 289 G HA2 0.260 4.213 3.960 -0.011 0.000 0.234 289 G HA3 0.260 4.213 3.960 -0.011 0.000 0.234 289 G C -0.100 174.779 174.900 -0.036 0.000 1.137 289 G CA -0.281 44.816 45.100 -0.004 0.000 0.763 289 G HN 0.410 nan 8.290 nan 0.000 0.549 290 N N 0.000 118.664 118.700 -0.060 0.000 1.763 290 N HA 0.000 4.733 4.740 -0.011 0.000 0.220 290 N CA 0.000 53.013 53.050 -0.062 0.000 0.885 290 N CB 0.000 38.429 38.487 -0.097 0.000 1.341 290 N HN 0.000 nan 8.380 nan 0.000 0.667