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 1u88_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSPILGFWKI KGLVQPTRLL LEYLEEKYEE HLYERDEGDK WRNKKFELGL DATA SEQUENCE EFPNLPYYID GDVKLTQSMA IIRYIADKHN MLGGCPKERA EISMLEGAVL DATA SEQUENCE DIRYGVSRIA YSKDFETLKV DFLSKLPEML KMFEDRLCHK TYLNGDHVTH DATA SEQUENCE PDFMLYDALD VVLYMDPMCL DAFPKLVCFK KRIEAIPQID KYLKSSKYIA DATA SEQUENCE WPLQGWQAT 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 S N 2.282 117.994 115.700 0.021 0.000 2.533 2 S HA 0.571 5.042 4.470 0.001 0.000 0.282 2 S C -2.628 171.985 174.600 0.022 0.000 1.304 2 S CA -0.769 57.451 58.200 0.034 0.000 1.063 2 S CB -0.024 63.189 63.200 0.022 0.000 0.881 2 S HN 0.347 nan 8.310 nan 0.000 0.493 3 P HA 0.407 nan 4.420 nan 0.000 0.274 3 P C -1.042 176.245 177.300 -0.021 0.000 1.231 3 P CA -0.488 62.583 63.100 -0.048 0.000 0.790 3 P CB 0.314 32.023 31.700 0.014 0.000 0.951 4 I N 2.168 122.668 120.570 -0.116 0.000 2.466 4 I HA 0.254 4.424 4.170 0.001 0.000 0.279 4 I C -0.373 175.800 176.117 0.094 0.000 1.033 4 I CA -0.476 60.848 61.300 0.040 0.000 1.123 4 I CB 0.973 39.053 38.000 0.133 0.000 1.237 4 I HN 0.125 nan 8.210 nan 0.000 0.460 5 L N 4.963 126.317 121.223 0.218 0.000 2.456 5 L HA 0.950 5.290 4.340 0.001 0.000 0.257 5 L C 0.417 177.228 176.870 -0.099 0.000 1.162 5 L CA 0.324 55.312 54.840 0.246 0.000 0.808 5 L CB 1.320 43.625 42.059 0.409 0.000 1.136 5 L HN 0.684 nan 8.230 nan 0.000 0.466 6 G N 1.873 110.384 108.800 -0.481 0.000 2.733 6 G HA2 0.621 4.581 3.960 0.001 0.000 0.297 6 G HA3 0.621 4.581 3.960 0.001 0.000 0.297 6 G C -1.985 172.649 174.900 -0.444 0.000 1.422 6 G CA -0.268 44.391 45.100 -0.734 0.000 0.942 6 G HN 0.652 nan 8.290 nan 0.000 0.510 7 F N -0.437 119.281 119.950 -0.386 0.000 3.032 7 F HA 0.495 5.023 4.527 0.001 0.000 0.331 7 F C -1.018 174.703 175.800 -0.132 0.000 1.125 7 F CA -1.440 56.360 58.000 -0.333 0.000 0.873 7 F CB 0.472 39.391 39.000 -0.134 0.000 1.374 7 F HN 0.620 nan 8.300 nan 0.000 0.452 8 W N 1.837 122.729 121.300 -0.679 0.000 1.563 8 W HA 0.229 4.889 4.660 0.001 0.000 0.334 8 W C 0.583 177.198 176.519 0.160 0.000 1.536 8 W CA 0.222 57.453 57.345 -0.191 0.000 1.767 8 W CB 0.043 29.276 29.460 -0.378 0.000 1.486 8 W HN 0.439 nan 8.180 nan 0.000 0.792 9 K N 1.825 122.597 120.400 0.620 0.000 3.016 9 K HA 0.287 4.607 4.320 0.001 0.000 0.226 9 K C -0.619 176.158 176.600 0.295 0.000 1.245 9 K CA -0.008 56.543 56.287 0.440 0.000 1.174 9 K CB -0.822 31.944 32.500 0.443 0.000 1.572 9 K HN 0.434 nan 8.250 nan 0.000 0.462 10 I N -3.750 116.922 120.570 0.169 0.000 3.631 10 I HA 0.400 4.571 4.170 0.001 0.000 0.294 10 I C 0.028 176.166 176.117 0.034 0.000 1.154 10 I CA -1.181 60.074 61.300 -0.076 0.000 1.092 10 I CB 1.466 39.214 38.000 -0.420 0.000 1.367 10 I HN -0.141 nan 8.210 nan 0.000 0.470 11 K N 0.471 120.815 120.400 -0.092 0.000 2.287 11 K HA 0.301 4.622 4.320 0.001 0.000 0.199 11 K C 1.409 177.940 176.600 -0.116 0.000 1.061 11 K CA 0.624 56.855 56.287 -0.093 0.000 0.976 11 K CB -0.048 32.364 32.500 -0.146 0.000 0.898 11 K HN 0.897 nan 8.250 nan 0.000 0.492 12 G N 2.388 111.146 108.800 -0.071 0.000 2.668 12 G HA2 -0.336 3.624 3.960 0.001 0.000 0.429 12 G HA3 -0.336 3.624 3.960 0.001 0.000 0.429 12 G C 0.634 175.428 174.900 -0.176 0.000 1.182 12 G CA 1.463 46.542 45.100 -0.035 0.000 0.911 12 G HN 0.180 nan 8.290 nan 0.000 0.631 13 L N 0.104 121.135 121.223 -0.320 0.000 2.607 13 L HA 0.421 4.762 4.340 0.001 0.000 0.228 13 L C 2.367 178.976 176.870 -0.435 0.000 1.123 13 L CA 0.881 55.543 54.840 -0.296 0.000 0.890 13 L CB 0.306 42.277 42.059 -0.147 0.000 1.103 13 L HN 0.339 nan 8.230 nan 0.000 0.468 14 V N -0.688 118.810 119.914 -0.694 0.000 2.685 14 V HA -0.121 4.000 4.120 0.001 0.000 0.244 14 V C 2.543 178.469 176.094 -0.280 0.000 1.054 14 V CA 1.012 62.995 62.300 -0.529 0.000 1.076 14 V CB 0.524 31.938 31.823 -0.681 0.000 0.725 14 V HN 0.528 nan 8.190 nan 0.000 0.467 15 Q N 1.238 120.906 119.800 -0.220 0.000 2.103 15 Q HA -0.227 4.114 4.340 0.001 0.000 0.213 15 Q C -0.216 175.716 176.000 -0.113 0.000 1.008 15 Q CA 3.293 59.036 55.803 -0.099 0.000 0.879 15 Q CB -1.650 27.055 28.738 -0.054 0.000 0.946 15 Q HN 0.480 nan 8.270 nan 0.000 0.413 16 P HA -0.066 nan 4.420 nan 0.000 0.217 16 P C 0.859 178.039 177.300 -0.200 0.000 1.150 16 P CA 2.036 65.077 63.100 -0.099 0.000 0.832 16 P CB -0.172 31.515 31.700 -0.022 0.000 0.787 17 T N -1.159 113.272 114.554 -0.205 0.000 3.051 17 T HA -0.051 4.299 4.350 0.001 0.000 0.269 17 T C 1.675 176.177 174.700 -0.330 0.000 1.127 17 T CA 0.835 62.783 62.100 -0.253 0.000 1.107 17 T CB -0.363 68.360 68.868 -0.241 0.000 0.898 17 T HN 0.171 nan 8.240 nan 0.000 0.517 18 R N 0.494 120.805 120.500 -0.315 0.000 2.062 18 R HA 0.158 4.498 4.340 0.001 0.000 0.226 18 R C 2.356 178.299 176.300 -0.594 0.000 1.125 18 R CA 0.843 56.715 56.100 -0.378 0.000 0.966 18 R CB -0.489 29.683 30.300 -0.214 0.000 0.861 18 R HN 0.361 nan 8.270 nan 0.000 0.433 19 L N 0.784 121.621 121.223 -0.643 0.000 2.093 19 L HA -0.169 4.172 4.340 0.001 0.000 0.208 19 L C 2.432 178.697 176.870 -1.009 0.000 1.085 19 L CA 0.571 54.876 54.840 -0.892 0.000 0.755 19 L CB -0.491 40.961 42.059 -1.012 0.000 0.904 19 L HN 0.156 nan 8.230 nan 0.000 0.435 20 L N -0.273 120.442 121.223 -0.847 0.000 2.127 20 L HA -0.187 4.153 4.340 0.001 0.000 0.211 20 L C 2.142 178.785 176.870 -0.378 0.000 1.089 20 L CA 1.793 56.329 54.840 -0.507 0.000 0.757 20 L CB -0.334 41.580 42.059 -0.242 0.000 0.899 20 L HN 0.142 nan 8.230 nan 0.000 0.434 21 L N -1.295 119.642 121.223 -0.477 0.000 2.249 21 L HA -0.001 4.340 4.340 0.001 0.000 0.207 21 L C 2.520 179.119 176.870 -0.451 0.000 1.090 21 L CA 0.303 54.852 54.840 -0.485 0.000 0.802 21 L CB -0.423 41.223 42.059 -0.688 0.000 0.947 21 L HN 0.188 nan 8.230 nan 0.000 0.453 22 E N -0.309 119.590 120.200 -0.501 0.000 2.072 22 E HA -0.246 4.105 4.350 0.001 0.000 0.191 22 E C 1.933 178.370 176.600 -0.272 0.000 0.985 22 E CA 1.275 57.432 56.400 -0.405 0.000 0.801 22 E CB -0.241 29.093 29.700 -0.610 0.000 0.750 22 E HN 0.464 nan 8.360 nan 0.000 0.452 23 Y N 0.999 121.065 120.300 -0.390 0.000 2.352 23 Y HA -0.076 4.474 4.550 0.000 0.000 0.292 23 Y C 1.821 177.626 175.900 -0.158 0.000 1.136 23 Y CA 1.007 58.974 58.100 -0.223 0.000 1.227 23 Y CB -0.163 38.217 38.460 -0.133 0.000 0.991 23 Y HN -0.079 nan 8.280 nan 0.000 0.545 24 L N 0.618 121.585 121.223 -0.427 0.000 2.591 24 L HA 0.030 4.371 4.340 0.001 0.000 0.228 24 L C 0.628 177.323 176.870 -0.292 0.000 1.133 24 L CA 0.589 55.160 54.840 -0.449 0.000 0.880 24 L CB -0.503 41.301 42.059 -0.425 0.000 1.033 24 L HN 0.138 nan 8.230 nan 0.000 0.450 25 E N 0.227 120.278 120.200 -0.249 0.000 2.440 25 E HA -0.202 4.148 4.350 0.001 0.000 0.246 25 E C -0.035 176.518 176.600 -0.079 0.000 1.165 25 E CA 0.298 56.615 56.400 -0.138 0.000 0.726 25 E CB -0.727 28.901 29.700 -0.119 0.000 1.271 25 E HN 0.433 nan 8.360 nan 0.000 0.397 26 E N 0.860 121.001 120.200 -0.098 0.000 2.343 26 E HA 0.211 4.561 4.350 0.001 0.000 0.269 26 E C 0.119 176.756 176.600 0.062 0.000 1.047 26 E CA -0.186 56.202 56.400 -0.021 0.000 0.874 26 E CB 1.135 30.802 29.700 -0.055 0.000 1.033 26 E HN 0.102 nan 8.360 nan 0.000 0.409 27 K N 2.610 123.080 120.400 0.118 0.000 2.227 27 K HA 0.242 4.562 4.320 0.001 0.000 0.280 27 K C -1.186 175.587 176.600 0.290 0.000 1.041 27 K CA -0.397 55.999 56.287 0.182 0.000 0.905 27 K CB 0.384 32.949 32.500 0.108 0.000 1.068 27 K HN 0.413 nan 8.250 nan 0.000 0.470 28 Y N 0.257 120.585 120.300 0.046 0.000 2.677 28 Y HA 0.518 5.069 4.550 0.001 0.000 0.334 28 Y C -1.751 174.179 175.900 0.050 0.000 1.196 28 Y CA -1.371 56.766 58.100 0.063 0.000 1.059 28 Y CB 1.154 39.678 38.460 0.105 0.000 1.315 28 Y HN 0.438 nan 8.280 nan 0.000 0.455 29 E N 1.399 121.409 120.200 -0.317 0.000 2.266 29 E HA 0.322 4.672 4.350 0.001 0.000 0.268 29 E C -1.417 174.961 176.600 -0.370 0.000 0.879 29 E CA -0.865 55.286 56.400 -0.414 0.000 0.762 29 E CB 2.759 32.349 29.700 -0.183 0.000 1.199 29 E HN 0.803 nan 8.360 nan 0.000 0.422 30 E N 0.793 120.778 120.200 -0.358 0.000 2.266 30 E HA 0.210 4.561 4.350 0.001 0.000 0.277 30 E C -0.746 175.825 176.600 -0.049 0.000 1.018 30 E CA -0.272 56.037 56.400 -0.153 0.000 0.840 30 E CB 1.108 30.742 29.700 -0.109 0.000 1.082 30 E HN 0.342 nan 8.360 nan 0.000 0.395 31 H N 3.509 122.530 119.070 -0.081 0.000 2.792 31 H HA 0.261 4.817 4.556 0.001 0.000 0.298 31 H C -1.092 174.170 175.328 -0.109 0.000 1.042 31 H CA -0.821 55.169 56.048 -0.097 0.000 1.300 31 H CB 0.285 30.053 29.762 0.010 0.000 1.431 31 H HN 0.231 nan 8.280 nan 0.000 0.496 32 L N 3.816 125.045 121.223 0.009 0.000 2.397 32 L HA 0.460 4.801 4.340 0.001 0.000 0.266 32 L C -1.057 175.665 176.870 -0.247 0.000 1.040 32 L CA -0.756 54.103 54.840 0.033 0.000 0.800 32 L CB 0.607 42.720 42.059 0.089 0.000 1.324 32 L HN 0.510 nan 8.230 nan 0.000 0.469 33 Y N -1.407 118.884 120.300 -0.015 0.000 2.399 33 Y HA 0.436 4.986 4.550 0.000 0.000 0.327 33 Y C -0.593 175.424 175.900 0.194 0.000 1.111 33 Y CA -0.968 57.113 58.100 -0.031 0.000 1.047 33 Y CB 1.405 39.639 38.460 -0.375 0.000 1.259 33 Y HN 0.495 nan 8.280 nan 0.000 0.434 34 E N 2.350 122.683 120.200 0.223 0.000 2.248 34 E HA 0.321 4.671 4.350 0.001 0.000 0.272 34 E C 0.605 177.070 176.600 -0.225 0.000 1.008 34 E CA -1.017 55.412 56.400 0.049 0.000 0.856 34 E CB 1.211 30.896 29.700 -0.026 0.000 1.120 34 E HN 0.743 nan 8.360 nan 0.000 0.397 35 R N 1.083 120.904 120.500 -1.131 0.000 2.425 35 R HA -0.290 4.050 4.340 0.001 0.000 0.267 35 R C 0.261 176.311 176.300 -0.418 0.000 1.226 35 R CA 2.456 57.754 56.100 -1.336 0.000 1.066 35 R CB -0.614 28.674 30.300 -1.687 0.000 0.862 35 R HN 0.564 nan 8.270 nan 0.000 0.504 36 D N -0.598 119.686 120.400 -0.193 0.000 2.482 36 D HA -0.029 4.611 4.640 0.001 0.000 0.251 36 D C 0.911 177.256 176.300 0.075 0.000 1.073 36 D CA -0.132 53.841 54.000 -0.045 0.000 0.892 36 D CB -0.443 40.323 40.800 -0.057 0.000 1.202 36 D HN 0.335 nan 8.370 nan 0.000 0.496 37 E N 1.012 121.276 120.200 0.107 0.000 2.517 37 E HA -0.055 4.295 4.350 0.001 0.000 0.207 37 E C 1.834 178.600 176.600 0.278 0.000 1.144 37 E CA 0.450 56.957 56.400 0.179 0.000 0.920 37 E CB -0.463 29.346 29.700 0.181 0.000 0.867 37 E HN 0.540 nan 8.360 nan 0.000 0.580 38 G N 2.234 111.231 108.800 0.329 0.000 2.499 38 G HA2 -0.340 3.621 3.960 0.001 0.000 0.221 38 G HA3 -0.340 3.621 3.960 0.001 0.000 0.221 38 G C 1.085 176.148 174.900 0.272 0.000 1.109 38 G CA 1.420 46.765 45.100 0.408 0.000 0.749 38 G HN 0.462 nan 8.290 nan 0.000 0.568 39 D N 0.379 120.895 120.400 0.193 0.000 2.085 39 D HA -0.091 4.550 4.640 0.001 0.000 0.199 39 D C 2.117 178.510 176.300 0.154 0.000 0.981 39 D CA 1.115 55.195 54.000 0.133 0.000 0.834 39 D CB -0.534 40.324 40.800 0.096 0.000 0.992 39 D HN 0.299 nan 8.370 nan 0.000 0.457 40 K N -0.485 120.031 120.400 0.194 0.000 2.218 40 K HA -0.189 4.131 4.320 0.001 0.000 0.205 40 K C 1.903 178.704 176.600 0.336 0.000 1.046 40 K CA 1.275 57.700 56.287 0.229 0.000 0.933 40 K CB -0.287 32.350 32.500 0.228 0.000 0.728 40 K HN 0.548 nan 8.250 nan 0.000 0.454 41 W N 0.925 122.255 121.300 0.051 0.000 2.423 41 W HA -0.183 4.477 4.660 0.001 0.000 0.321 41 W C 1.547 178.007 176.519 -0.099 0.000 1.180 41 W CA 0.570 57.814 57.345 -0.168 0.000 1.322 41 W CB -0.158 29.049 29.460 -0.421 0.000 1.174 41 W HN -0.077 nan 8.180 nan 0.000 0.470 42 R N 0.753 121.108 120.500 -0.241 0.000 2.388 42 R HA -0.224 4.116 4.340 0.001 0.000 0.233 42 R C 1.528 177.745 176.300 -0.139 0.000 1.156 42 R CA 1.499 57.395 56.100 -0.339 0.000 1.036 42 R CB -0.489 29.738 30.300 -0.122 0.000 0.847 42 R HN 0.320 nan 8.270 nan 0.000 0.483 43 N N 0.855 119.533 118.700 -0.037 0.000 2.187 43 N HA -0.066 4.675 4.740 0.001 0.000 0.190 43 N C 1.134 176.665 175.510 0.035 0.000 1.052 43 N CA 1.094 54.164 53.050 0.034 0.000 0.863 43 N CB 0.140 38.679 38.487 0.086 0.000 1.041 43 N HN -0.110 nan 8.380 nan 0.000 0.447 44 K N 0.717 121.160 120.400 0.072 0.000 2.504 44 K HA -0.047 4.274 4.320 0.001 0.000 0.195 44 K C 1.538 178.102 176.600 -0.061 0.000 1.036 44 K CA 0.168 56.493 56.287 0.064 0.000 0.984 44 K CB 0.023 32.606 32.500 0.137 0.000 0.788 44 K HN 0.207 nan 8.250 nan 0.000 0.488 45 K N 0.359 120.535 120.400 -0.374 0.000 2.163 45 K HA -0.198 4.122 4.320 0.001 0.000 0.210 45 K C 0.413 176.545 176.600 -0.781 0.000 1.048 45 K CA 1.644 57.334 56.287 -0.996 0.000 0.928 45 K CB -0.046 31.455 32.500 -1.666 0.000 0.716 45 K HN 0.096 nan 8.250 nan 0.000 0.459 46 F N -0.503 119.326 119.950 -0.203 0.000 2.735 46 F HA 0.279 4.807 4.527 0.001 0.000 0.304 46 F C 1.264 177.007 175.800 -0.095 0.000 1.119 46 F CA -0.459 57.459 58.000 -0.137 0.000 1.280 46 F CB 0.718 39.636 39.000 -0.136 0.000 0.994 46 F HN -0.078 nan 8.300 nan 0.000 0.520 47 E N 0.115 120.347 120.200 0.054 0.000 2.473 47 E HA 0.215 4.566 4.350 0.001 0.000 0.204 47 E C 1.998 178.595 176.600 -0.005 0.000 0.994 47 E CA 0.297 56.717 56.400 0.033 0.000 0.945 47 E CB 0.423 30.145 29.700 0.037 0.000 0.990 47 E HN 0.457 nan 8.360 nan 0.000 0.493 48 L N -0.449 120.746 121.223 -0.047 0.000 2.240 48 L HA 0.100 4.440 4.340 0.001 0.000 0.211 48 L C 1.290 178.121 176.870 -0.065 0.000 1.106 48 L CA 0.908 55.698 54.840 -0.083 0.000 0.793 48 L CB -0.004 41.933 42.059 -0.203 0.000 0.927 48 L HN 0.191 nan 8.230 nan 0.000 0.446 49 G N 0.779 109.549 108.800 -0.049 0.000 2.226 49 G HA2 -0.183 3.777 3.960 0.001 0.000 0.176 49 G HA3 -0.183 3.777 3.960 0.001 0.000 0.176 49 G C -0.221 174.659 174.900 -0.033 0.000 1.042 49 G CA -0.572 44.509 45.100 -0.033 0.000 0.732 49 G HN 0.135 nan 8.290 nan 0.000 0.494 50 L N 0.283 121.480 121.223 -0.043 0.000 2.282 50 L HA 0.447 4.788 4.340 0.001 0.000 0.288 50 L C 1.582 178.439 176.870 -0.022 0.000 1.033 50 L CA -1.063 53.771 54.840 -0.011 0.000 0.807 50 L CB 1.115 43.165 42.059 -0.014 0.000 1.209 50 L HN 0.077 nan 8.230 nan 0.000 0.423 51 E N 2.689 122.893 120.200 0.007 0.000 2.085 51 E HA -0.130 4.220 4.350 0.001 0.000 0.194 51 E C -0.227 176.110 176.600 -0.438 0.000 0.994 51 E CA 1.648 57.940 56.400 -0.179 0.000 0.801 51 E CB 0.033 29.709 29.700 -0.041 0.000 0.743 51 E HN 0.398 nan 8.360 nan 0.000 0.453 52 F N 0.834 120.792 119.950 0.013 0.000 2.451 52 F HA 0.313 4.841 4.527 0.000 0.000 0.367 52 F C -2.341 173.461 175.800 0.003 0.000 1.100 52 F CA -2.933 55.077 58.000 0.016 0.000 1.171 52 F CB 1.060 40.078 39.000 0.031 0.000 1.405 52 F HN -0.268 nan 8.300 nan 0.000 0.482 53 P HA 0.022 nan 4.420 nan 0.000 0.258 53 P C -0.216 177.128 177.300 0.074 0.000 1.187 53 P CA 0.635 63.692 63.100 -0.071 0.000 0.767 53 P CB 0.391 31.795 31.700 -0.493 0.000 0.770 54 N N 2.658 121.512 118.700 0.257 0.000 3.322 54 N HA 0.353 5.094 4.740 0.001 0.000 0.233 54 N C -1.983 173.729 175.510 0.337 0.000 1.399 54 N CA -0.501 52.748 53.050 0.332 0.000 0.894 54 N CB 0.985 39.607 38.487 0.226 0.000 1.440 54 N HN 0.084 nan 8.380 nan 0.000 0.503 55 L N 2.161 123.526 121.223 0.236 0.000 2.346 55 L HA 0.618 4.958 4.340 0.001 0.000 0.276 55 L C -1.903 175.142 176.870 0.292 0.000 1.006 55 L CA -1.550 53.298 54.840 0.012 0.000 0.817 55 L CB 2.403 44.133 42.059 -0.548 0.000 1.272 55 L HN 0.456 nan 8.230 nan 0.000 0.421 56 P HA 0.241 nan 4.420 nan 0.000 0.277 56 P C -1.810 175.569 177.300 0.133 0.000 1.271 56 P CA -0.194 63.040 63.100 0.223 0.000 0.795 56 P CB 0.949 32.736 31.700 0.145 0.000 1.101 57 Y N -2.198 118.133 120.300 0.053 0.000 2.553 57 Y HA 0.702 5.253 4.550 0.000 0.000 0.347 57 Y C -1.850 174.158 175.900 0.180 0.000 1.019 57 Y CA -1.692 56.456 58.100 0.079 0.000 1.032 57 Y CB 1.073 39.540 38.460 0.011 0.000 1.284 57 Y HN 0.325 nan 8.280 nan 0.000 0.466 58 Y N 3.360 123.809 120.300 0.248 0.000 2.425 58 Y HA 0.798 5.348 4.550 0.000 0.000 0.344 58 Y C -1.601 174.409 175.900 0.183 0.000 0.969 58 Y CA -2.093 56.113 58.100 0.177 0.000 1.052 58 Y CB 1.572 40.086 38.460 0.091 0.000 1.215 58 Y HN 0.758 nan 8.280 nan 0.000 0.451 59 I N 6.813 127.235 120.570 -0.246 0.000 2.548 59 I HA 0.285 4.455 4.170 0.001 0.000 0.287 59 I C -1.093 174.815 176.117 -0.348 0.000 1.103 59 I CA -0.551 60.630 61.300 -0.198 0.000 1.049 59 I CB 1.783 39.775 38.000 -0.014 0.000 1.232 59 I HN 0.690 nan 8.210 nan 0.000 0.429 60 D N 4.124 124.376 120.400 -0.247 0.000 2.831 60 D HA 0.351 4.991 4.640 0.001 0.000 0.240 60 D C 0.832 177.102 176.300 -0.050 0.000 1.183 60 D CA -0.283 53.635 54.000 -0.137 0.000 1.079 60 D CB 0.689 41.464 40.800 -0.041 0.000 1.262 60 D HN 0.449 nan 8.370 nan 0.000 0.634 61 G N -0.125 108.673 108.800 -0.003 0.000 2.551 61 G HA2 -0.156 3.804 3.960 0.001 0.000 0.214 61 G HA3 -0.156 3.804 3.960 0.001 0.000 0.214 61 G C 0.857 175.761 174.900 0.006 0.000 1.250 61 G CA 1.264 46.367 45.100 0.006 0.000 0.825 61 G HN 0.531 nan 8.290 nan 0.000 0.549 62 D N 0.274 120.691 120.400 0.027 0.000 2.269 62 D HA -0.104 4.537 4.640 0.001 0.000 0.191 62 D C 1.565 177.860 176.300 -0.009 0.000 1.007 62 D CA 1.924 55.939 54.000 0.025 0.000 0.855 62 D CB -0.575 40.265 40.800 0.067 0.000 0.979 62 D HN 0.365 nan 8.370 nan 0.000 0.452 63 V N -2.705 117.179 119.914 -0.050 0.000 3.096 63 V HA 0.549 4.670 4.120 0.001 0.000 0.319 63 V C -0.388 175.669 176.094 -0.062 0.000 1.103 63 V CA -1.013 61.237 62.300 -0.083 0.000 1.016 63 V CB 2.014 33.716 31.823 -0.202 0.000 1.090 63 V HN -0.037 nan 8.190 nan 0.000 0.449 64 K N 2.156 122.540 120.400 -0.027 0.000 2.705 64 K HA 0.610 4.931 4.320 0.001 0.000 0.238 64 K C -1.562 175.071 176.600 0.055 0.000 0.996 64 K CA -0.324 55.970 56.287 0.011 0.000 1.007 64 K CB 1.565 34.065 32.500 0.001 0.000 1.206 64 K HN 0.561 nan 8.250 nan 0.000 0.488 65 L N 1.464 122.747 121.223 0.099 0.000 2.334 65 L HA 0.641 4.982 4.340 0.001 0.000 0.270 65 L C 0.017 176.996 176.870 0.181 0.000 1.018 65 L CA -0.869 54.042 54.840 0.118 0.000 0.811 65 L CB 2.062 44.162 42.059 0.068 0.000 1.271 65 L HN 0.558 nan 8.230 nan 0.000 0.443 66 T N -0.389 114.256 114.554 0.151 0.000 3.293 66 T HA 0.583 4.934 4.350 0.001 0.000 0.320 66 T C -0.925 173.833 174.700 0.097 0.000 0.995 66 T CA -0.777 61.423 62.100 0.167 0.000 1.041 66 T CB 1.673 70.666 68.868 0.208 0.000 1.058 66 T HN 0.443 nan 8.240 nan 0.000 0.453 67 Q N 1.878 121.727 119.800 0.082 0.000 3.673 67 Q HA 0.036 4.376 4.340 0.001 0.000 0.121 67 Q C 1.104 177.122 176.000 0.031 0.000 0.935 67 Q CA 0.441 56.269 55.803 0.042 0.000 1.349 67 Q CB -0.436 28.294 28.738 -0.014 0.000 0.980 67 Q HN 1.093 nan 8.270 nan 0.000 0.618 68 S N 1.821 117.543 115.700 0.036 0.000 2.425 68 S HA -0.338 4.132 4.470 0.001 0.000 0.256 68 S C 1.679 176.260 174.600 -0.032 0.000 1.101 68 S CA 1.927 60.120 58.200 -0.012 0.000 1.188 68 S CB -0.173 63.021 63.200 -0.010 0.000 1.085 68 S HN 0.617 nan 8.310 nan 0.000 0.439 69 M N 2.237 121.834 119.600 -0.004 0.000 2.064 69 M HA 0.128 4.608 4.480 0.001 0.000 0.260 69 M C 2.854 179.137 176.300 -0.028 0.000 1.073 69 M CA 1.753 57.046 55.300 -0.011 0.000 1.124 69 M CB -2.165 30.451 32.600 0.026 0.000 1.326 69 M HN 0.570 nan 8.290 nan 0.000 0.410 70 A N 0.046 122.859 122.820 -0.011 0.000 2.204 70 A HA -0.153 4.167 4.320 0.001 0.000 0.220 70 A C 2.086 179.670 177.584 -0.000 0.000 1.165 70 A CA 1.353 53.388 52.037 -0.005 0.000 0.671 70 A CB -1.023 17.970 19.000 -0.011 0.000 0.792 70 A HN 0.572 nan 8.150 nan 0.000 0.473 71 I N -1.938 118.611 120.570 -0.035 0.000 3.462 71 I HA 0.085 4.255 4.170 0.001 0.000 0.290 71 I C 2.106 178.118 176.117 -0.174 0.000 1.236 71 I CA 0.443 61.691 61.300 -0.087 0.000 1.418 71 I CB 0.041 37.983 38.000 -0.096 0.000 1.102 71 I HN 0.326 nan 8.210 nan 0.000 0.441 72 I N 0.760 121.232 120.570 -0.164 0.000 2.731 72 I HA -0.040 4.131 4.170 0.001 0.000 0.260 72 I C 2.263 178.211 176.117 -0.282 0.000 1.138 72 I CA 0.613 61.775 61.300 -0.229 0.000 1.461 72 I CB 0.077 37.966 38.000 -0.185 0.000 1.128 72 I HN 0.060 nan 8.210 nan 0.000 0.438 73 R N -0.392 119.962 120.500 -0.243 0.000 2.357 73 R HA -0.181 4.159 4.340 0.001 0.000 0.202 73 R C 1.516 177.761 176.300 -0.091 0.000 1.047 73 R CA 0.920 56.868 56.100 -0.253 0.000 1.034 73 R CB -0.108 30.121 30.300 -0.119 0.000 0.875 73 R HN 0.470 nan 8.270 nan 0.000 0.473 74 Y N 0.401 120.600 120.300 -0.169 0.000 2.265 74 Y HA 0.077 4.628 4.550 0.001 0.000 0.290 74 Y C 1.826 177.681 175.900 -0.075 0.000 1.137 74 Y CA 0.486 58.532 58.100 -0.090 0.000 1.147 74 Y CB -0.319 38.103 38.460 -0.064 0.000 1.104 74 Y HN -0.209 nan 8.280 nan 0.000 0.514 75 I N 1.105 121.494 120.570 -0.301 0.000 2.113 75 I HA -0.422 3.748 4.170 0.001 0.000 0.242 75 I C 2.653 178.624 176.117 -0.244 0.000 1.064 75 I CA 1.795 62.906 61.300 -0.315 0.000 1.320 75 I CB -0.898 36.922 38.000 -0.300 0.000 1.028 75 I HN 0.391 nan 8.210 nan 0.000 0.406 76 A N 0.413 123.093 122.820 -0.232 0.000 1.835 76 A HA -0.316 4.005 4.320 0.001 0.000 0.215 76 A C 2.085 179.621 177.584 -0.081 0.000 1.199 76 A CA 2.245 54.191 52.037 -0.152 0.000 0.615 76 A CB -0.946 17.934 19.000 -0.199 0.000 0.838 76 A HN 0.465 nan 8.150 nan 0.000 0.444 77 D N -0.516 119.811 120.400 -0.121 0.000 2.203 77 D HA -0.191 4.449 4.640 0.001 0.000 0.199 77 D C 1.820 178.066 176.300 -0.090 0.000 0.997 77 D CA 1.366 55.320 54.000 -0.076 0.000 0.863 77 D CB -0.083 40.682 40.800 -0.058 0.000 0.928 77 D HN 0.215 nan 8.370 nan 0.000 0.458 78 K N -0.244 120.049 120.400 -0.179 0.000 2.032 78 K HA -0.131 4.190 4.320 0.001 0.000 0.209 78 K C 0.445 177.001 176.600 -0.073 0.000 1.048 78 K CA 0.958 57.137 56.287 -0.180 0.000 0.927 78 K CB -0.651 31.686 32.500 -0.272 0.000 0.712 78 K HN 0.413 nan 8.250 nan 0.000 0.441 79 H N 0.973 119.967 119.070 -0.126 0.000 2.820 79 H HA 0.195 4.752 4.556 0.001 0.000 0.248 79 H C -0.540 174.763 175.328 -0.042 0.000 1.714 79 H CA -0.565 55.441 56.048 -0.070 0.000 1.334 79 H CB -1.311 28.418 29.762 -0.055 0.000 1.693 79 H HN 0.129 nan 8.280 nan 0.000 0.548 80 N N 2.752 121.483 118.700 0.052 0.000 3.027 80 N HA -0.214 4.527 4.740 0.001 0.000 0.306 80 N C 0.278 175.817 175.510 0.048 0.000 1.127 80 N CA 0.273 53.342 53.050 0.033 0.000 0.848 80 N CB 0.178 38.672 38.487 0.010 0.000 0.982 80 N HN 0.637 nan 8.380 nan 0.000 0.620 81 M N 0.903 120.539 119.600 0.060 0.000 2.260 81 M HA 0.072 4.552 4.480 0.001 0.000 0.326 81 M C 1.377 177.731 176.300 0.090 0.000 0.930 81 M CA -0.082 55.264 55.300 0.076 0.000 1.051 81 M CB 0.536 33.197 32.600 0.102 0.000 1.748 81 M HN 0.357 nan 8.290 nan 0.000 0.606 82 L N 0.740 122.009 121.223 0.077 0.000 2.395 82 L HA 0.157 4.497 4.340 0.001 0.000 0.218 82 L C 0.507 177.413 176.870 0.061 0.000 1.130 82 L CA 0.334 55.228 54.840 0.090 0.000 0.826 82 L CB -0.070 42.027 42.059 0.063 0.000 0.941 82 L HN 0.501 nan 8.230 nan 0.000 0.451 83 G N -0.331 108.493 108.800 0.040 0.000 3.409 83 G HA2 -0.104 3.856 3.960 0.001 0.000 0.686 83 G HA3 -0.104 3.856 3.960 0.001 0.000 0.686 83 G C 0.068 174.981 174.900 0.021 0.000 1.017 83 G CA -0.475 44.640 45.100 0.026 0.000 0.854 83 G HN 0.314 nan 8.290 nan 0.000 0.508 84 G N 0.475 109.283 108.800 0.013 0.000 3.286 84 G HA2 0.682 4.643 3.960 0.001 0.000 0.303 84 G HA3 0.682 4.643 3.960 0.001 0.000 0.303 84 G C 0.575 175.481 174.900 0.010 0.000 0.974 84 G CA 0.491 45.598 45.100 0.011 0.000 1.635 84 G HN 2.433 nan 8.290 nan 0.000 0.535 85 C N -0.115 119.193 119.300 0.012 0.000 3.158 85 C HA 0.198 4.658 4.460 0.001 0.000 0.379 85 C C -1.599 173.399 174.990 0.012 0.000 1.042 85 C CA -1.324 57.700 59.018 0.011 0.000 1.360 85 C CB 0.589 28.333 27.740 0.008 0.000 1.726 85 C HN 0.407 nan 8.230 nan 0.000 0.486 86 P HA -0.351 nan 4.420 nan 0.000 0.224 86 P C 1.820 179.127 177.300 0.013 0.000 1.031 86 P CA 3.277 66.385 63.100 0.014 0.000 1.031 86 P CB 0.107 31.814 31.700 0.012 0.000 0.742 87 K N -0.340 120.065 120.400 0.010 0.000 1.988 87 K HA -0.285 4.035 4.320 0.001 0.000 0.221 87 K C 2.177 178.782 176.600 0.009 0.000 1.053 87 K CA 2.397 58.688 56.287 0.008 0.000 0.959 87 K CB -0.727 31.776 32.500 0.005 0.000 0.728 87 K HN 0.077 nan 8.250 nan 0.000 0.447 88 E N 0.143 120.349 120.200 0.009 0.000 2.147 88 E HA -0.262 4.088 4.350 0.001 0.000 0.199 88 E C 2.025 178.635 176.600 0.016 0.000 1.005 88 E CA 1.483 57.889 56.400 0.010 0.000 0.810 88 E CB 0.058 29.764 29.700 0.010 0.000 0.736 88 E HN 0.311 nan 8.360 nan 0.000 0.460 89 R N -0.356 120.156 120.500 0.021 0.000 2.075 89 R HA -0.053 4.288 4.340 0.001 0.000 0.232 89 R C 2.411 178.729 176.300 0.031 0.000 1.126 89 R CA 1.070 57.188 56.100 0.031 0.000 0.963 89 R CB -0.240 30.078 30.300 0.031 0.000 0.858 89 R HN 0.183 nan 8.270 nan 0.000 0.435 90 A N 0.850 123.683 122.820 0.022 0.000 2.014 90 A HA -0.132 4.188 4.320 0.001 0.000 0.218 90 A C 1.843 179.436 177.584 0.015 0.000 1.163 90 A CA 1.079 53.128 52.037 0.020 0.000 0.652 90 A CB -0.131 18.878 19.000 0.015 0.000 0.808 90 A HN 0.140 nan 8.150 nan 0.000 0.449 91 E N 0.060 120.265 120.200 0.009 0.000 2.204 91 E HA -0.078 4.273 4.350 0.001 0.000 0.194 91 E C 1.657 178.254 176.600 -0.004 0.000 0.989 91 E CA 0.969 57.370 56.400 0.001 0.000 0.824 91 E CB -0.235 29.464 29.700 -0.001 0.000 0.756 91 E HN 0.716 nan 8.360 nan 0.000 0.477 92 I N -0.567 120.002 120.570 -0.002 0.000 2.480 92 I HA -0.154 4.016 4.170 0.001 0.000 0.251 92 I C 1.953 178.064 176.117 -0.008 0.000 1.124 92 I CA 0.537 61.819 61.300 -0.030 0.000 1.444 92 I CB -0.105 37.881 38.000 -0.024 0.000 1.098 92 I HN -0.025 nan 8.210 nan 0.000 0.428 93 S N 0.618 116.335 115.700 0.028 0.000 2.419 93 S HA -0.177 4.293 4.470 0.001 0.000 0.235 93 S C 1.970 176.589 174.600 0.031 0.000 1.019 93 S CA 1.369 59.596 58.200 0.044 0.000 0.982 93 S CB -0.215 63.012 63.200 0.044 0.000 0.789 93 S HN 0.405 nan 8.310 nan 0.000 0.490 94 M N 0.414 120.024 119.600 0.017 0.000 2.288 94 M HA 0.105 4.586 4.480 0.001 0.000 0.266 94 M C 1.187 177.499 176.300 0.021 0.000 1.072 94 M CA 1.137 56.445 55.300 0.013 0.000 1.132 94 M CB -0.099 32.500 32.600 -0.002 0.000 1.386 94 M HN 0.273 nan 8.290 nan 0.000 0.432 95 L N -0.811 120.423 121.223 0.018 0.000 2.492 95 L HA -0.029 4.312 4.340 0.001 0.000 0.223 95 L C 1.961 178.856 176.870 0.041 0.000 1.132 95 L CA 0.404 55.274 54.840 0.051 0.000 0.850 95 L CB -0.286 41.780 42.059 0.012 0.000 0.966 95 L HN 0.296 nan 8.230 nan 0.000 0.454 96 E N 0.360 120.571 120.200 0.018 0.000 2.024 96 E HA -0.066 4.284 4.350 0.001 0.000 0.190 96 E C 2.239 178.866 176.600 0.045 0.000 0.974 96 E CA 0.767 57.181 56.400 0.024 0.000 0.810 96 E CB -0.226 29.510 29.700 0.059 0.000 0.775 96 E HN 0.374 nan 8.360 nan 0.000 0.453 97 G N 0.905 109.739 108.800 0.056 0.000 2.475 97 G HA2 -0.323 3.638 3.960 0.001 0.000 0.220 97 G HA3 -0.323 3.638 3.960 0.001 0.000 0.220 97 G C 1.521 176.466 174.900 0.075 0.000 1.125 97 G CA 1.175 46.316 45.100 0.068 0.000 0.755 97 G HN 0.375 nan 8.290 nan 0.000 0.565 98 A N 0.178 123.051 122.820 0.089 0.000 1.840 98 A HA 0.121 4.441 4.320 0.001 0.000 0.214 98 A C 2.503 180.192 177.584 0.175 0.000 1.198 98 A CA 1.647 53.764 52.037 0.134 0.000 0.608 98 A CB -0.744 18.348 19.000 0.153 0.000 0.839 98 A HN 0.295 nan 8.150 nan 0.000 0.443 99 V N 0.331 120.343 119.914 0.165 0.000 2.828 99 V HA -0.198 3.922 4.120 0.001 0.000 0.260 99 V C 1.979 178.043 176.094 -0.049 0.000 1.101 99 V CA 1.580 63.902 62.300 0.037 0.000 1.123 99 V CB -0.746 31.047 31.823 -0.050 0.000 0.704 99 V HN 0.517 nan 8.190 nan 0.000 0.493 100 L N -1.073 120.108 121.223 -0.069 0.000 2.607 100 L HA 0.148 4.489 4.340 0.001 0.000 0.228 100 L C 1.689 178.472 176.870 -0.146 0.000 1.123 100 L CA 0.281 54.959 54.840 -0.271 0.000 0.890 100 L CB -0.127 41.752 42.059 -0.300 0.000 1.103 100 L HN 0.264 nan 8.230 nan 0.000 0.468 101 D N 0.413 120.839 120.400 0.043 0.000 2.277 101 D HA 0.069 4.710 4.640 0.001 0.000 0.209 101 D C 2.175 178.566 176.300 0.151 0.000 0.970 101 D CA 0.930 55.014 54.000 0.140 0.000 0.874 101 D CB 0.623 41.503 40.800 0.133 0.000 0.982 101 D HN 0.306 nan 8.370 nan 0.000 0.504 102 I N 0.238 120.881 120.570 0.121 0.000 2.584 102 I HA -0.070 4.100 4.170 0.001 0.000 0.255 102 I C 2.383 178.544 176.117 0.072 0.000 1.145 102 I CA 0.319 61.717 61.300 0.163 0.000 1.462 102 I CB 0.003 38.084 38.000 0.134 0.000 1.102 102 I HN -0.206 nan 8.210 nan 0.000 0.433 103 R N 0.573 121.046 120.500 -0.046 0.000 2.119 103 R HA -0.077 4.263 4.340 0.001 0.000 0.222 103 R C 1.963 178.189 176.300 -0.122 0.000 1.088 103 R CA 1.443 57.456 56.100 -0.146 0.000 0.984 103 R CB -0.378 29.754 30.300 -0.279 0.000 0.884 103 R HN 0.290 nan 8.270 nan 0.000 0.447 104 Y N -0.787 119.513 120.300 -0.000 0.000 2.420 104 Y HA 0.195 4.745 4.550 0.001 0.000 0.292 104 Y C 2.104 177.974 175.900 -0.050 0.000 1.119 104 Y CA 0.743 58.836 58.100 -0.013 0.000 1.229 104 Y CB -0.758 37.710 38.460 0.014 0.000 1.026 104 Y HN 0.113 nan 8.280 nan 0.000 0.554 105 G N -0.877 107.981 108.800 0.096 0.000 2.653 105 G HA2 -0.033 3.927 3.960 0.001 0.000 0.212 105 G HA3 -0.033 3.927 3.960 0.001 0.000 0.212 105 G C 1.242 175.848 174.900 -0.489 0.000 1.138 105 G CA 1.223 46.280 45.100 -0.071 0.000 0.782 105 G HN 0.302 nan 8.290 nan 0.000 0.535 106 V N -0.511 119.225 119.914 -0.298 0.000 2.948 106 V HA -0.017 4.104 4.120 0.001 0.000 0.234 106 V C 2.730 178.721 176.094 -0.173 0.000 1.205 106 V CA 1.238 63.337 62.300 -0.335 0.000 1.234 106 V CB -0.099 31.571 31.823 -0.254 0.000 1.020 106 V HN 0.277 nan 8.190 nan 0.000 0.491 107 S N 0.614 116.279 115.700 -0.059 0.000 2.380 107 S HA -0.291 4.180 4.470 0.001 0.000 0.229 107 S C 1.985 176.645 174.600 0.101 0.000 1.043 107 S CA 2.150 60.378 58.200 0.046 0.000 1.038 107 S CB -0.323 62.987 63.200 0.183 0.000 0.872 107 S HN 0.464 nan 8.310 nan 0.000 0.456 108 R N 1.081 121.618 120.500 0.063 0.000 2.127 108 R HA -0.123 4.218 4.340 0.001 0.000 0.228 108 R C 2.524 178.871 176.300 0.078 0.000 1.125 108 R CA 2.075 58.211 56.100 0.059 0.000 0.904 108 R CB -0.758 29.562 30.300 0.033 0.000 0.831 108 R HN 0.655 nan 8.270 nan 0.000 0.431 109 I N -2.192 118.402 120.570 0.039 0.000 2.676 109 I HA 0.041 4.212 4.170 0.001 0.000 0.259 109 I C 2.098 178.231 176.117 0.026 0.000 1.194 109 I CA 1.337 62.684 61.300 0.077 0.000 1.473 109 I CB -0.406 37.670 38.000 0.126 0.000 1.096 109 I HN 0.072 nan 8.210 nan 0.000 0.443 110 A N 0.597 123.350 122.820 -0.111 0.000 2.148 110 A HA -0.198 4.122 4.320 0.001 0.000 0.222 110 A C 1.820 179.151 177.584 -0.421 0.000 1.161 110 A CA 1.880 53.700 52.037 -0.362 0.000 0.662 110 A CB -0.824 17.913 19.000 -0.437 0.000 0.799 110 A HN 0.688 nan 8.150 nan 0.000 0.466 111 Y N -1.945 118.306 120.300 -0.082 0.000 2.673 111 Y HA 0.209 4.759 4.550 0.001 0.000 0.278 111 Y C 1.938 177.832 175.900 -0.011 0.000 1.127 111 Y CA 0.358 58.425 58.100 -0.055 0.000 1.261 111 Y CB -0.290 38.135 38.460 -0.058 0.000 1.412 111 Y HN 0.132 nan 8.280 nan 0.000 0.496 112 S N 2.550 118.352 115.700 0.170 0.000 3.530 112 S HA -0.091 4.379 4.470 0.001 0.000 0.197 112 S C 0.778 175.443 174.600 0.108 0.000 0.922 112 S CA 0.305 58.574 58.200 0.116 0.000 1.124 112 S CB -1.236 62.022 63.200 0.096 0.000 1.401 112 S HN 0.238 nan 8.310 nan 0.000 0.464 113 K N 2.080 122.543 120.400 0.105 0.000 2.262 113 K HA -0.251 4.069 4.320 0.001 0.000 0.128 113 K C -0.186 176.488 176.600 0.122 0.000 1.418 113 K CA 2.073 58.418 56.287 0.096 0.000 0.647 113 K CB -1.512 31.034 32.500 0.076 0.000 0.516 113 K HN 0.801 nan 8.250 nan 0.000 0.989 114 D N 1.654 122.115 120.400 0.102 0.000 6.435 114 D HA -0.200 4.440 4.640 0.001 0.000 0.244 114 D C 1.198 177.582 176.300 0.139 0.000 1.568 114 D CA 0.702 54.763 54.000 0.103 0.000 1.065 114 D CB -0.811 40.026 40.800 0.061 0.000 1.497 114 D HN 0.428 nan 8.370 nan 0.000 0.866 115 F N 2.617 122.579 119.950 0.020 0.000 2.060 115 F HA -0.197 4.331 4.527 0.001 0.000 0.295 115 F C 2.015 177.835 175.800 0.033 0.000 1.120 115 F CA 1.429 59.439 58.000 0.017 0.000 1.205 115 F CB -0.073 38.930 39.000 0.004 0.000 0.986 115 F HN 0.070 nan 8.300 nan 0.000 0.470 116 E N 0.142 120.157 120.200 -0.308 0.000 2.113 116 E HA -0.286 4.065 4.350 0.001 0.000 0.210 116 E C 2.155 178.584 176.600 -0.284 0.000 1.040 116 E CA 2.349 58.517 56.400 -0.388 0.000 0.847 116 E CB -1.652 27.979 29.700 -0.115 0.000 0.755 116 E HN 0.433 nan 8.360 nan 0.000 0.459 117 T N 2.357 116.829 114.554 -0.136 0.000 2.720 117 T HA -0.105 4.246 4.350 0.001 0.000 0.268 117 T C 2.195 176.854 174.700 -0.067 0.000 1.037 117 T CA 1.579 63.635 62.100 -0.074 0.000 1.144 117 T CB -0.267 68.588 68.868 -0.023 0.000 0.864 117 T HN 0.152 nan 8.240 nan 0.000 0.444 118 L N 0.790 121.975 121.223 -0.063 0.000 2.068 118 L HA 0.085 4.425 4.340 0.001 0.000 0.204 118 L C 2.563 179.436 176.870 0.005 0.000 1.076 118 L CA 1.051 55.891 54.840 -0.000 0.000 0.753 118 L CB -0.877 41.216 42.059 0.057 0.000 0.910 118 L HN 0.145 nan 8.230 nan 0.000 0.439 119 K N 1.355 121.669 120.400 -0.143 0.000 2.081 119 K HA -0.298 4.022 4.320 0.001 0.000 0.222 119 K C 1.925 178.603 176.600 0.129 0.000 1.055 119 K CA 3.126 59.365 56.287 -0.081 0.000 0.954 119 K CB -0.565 31.563 32.500 -0.620 0.000 0.732 119 K HN 0.177 nan 8.250 nan 0.000 0.458 120 V N 1.659 121.570 119.914 -0.005 0.000 2.215 120 V HA -0.330 3.790 4.120 0.001 0.000 0.249 120 V C 1.949 178.066 176.094 0.038 0.000 1.054 120 V CA 2.553 64.859 62.300 0.011 0.000 1.012 120 V CB -1.060 30.750 31.823 -0.023 0.000 0.639 120 V HN 0.456 nan 8.190 nan 0.000 0.448 121 D N -0.142 120.288 120.400 0.049 0.000 2.200 121 D HA -0.272 4.368 4.640 0.001 0.000 0.192 121 D C 1.775 178.126 176.300 0.085 0.000 1.008 121 D CA 2.200 56.236 54.000 0.059 0.000 0.872 121 D CB -0.386 40.458 40.800 0.073 0.000 0.923 121 D HN 0.579 nan 8.370 nan 0.000 0.447 122 F N 0.680 120.642 119.950 0.021 0.000 2.098 122 F HA 0.013 4.540 4.527 0.000 0.000 0.294 122 F C 1.863 177.687 175.800 0.040 0.000 1.107 122 F CA 0.918 58.943 58.000 0.040 0.000 1.234 122 F CB -0.490 38.550 39.000 0.067 0.000 1.002 122 F HN -0.099 nan 8.300 nan 0.000 0.472 123 L N 0.107 121.087 121.223 -0.404 0.000 2.351 123 L HA -0.205 4.135 4.340 0.001 0.000 0.220 123 L C 1.599 178.261 176.870 -0.347 0.000 1.127 123 L CA 1.171 55.704 54.840 -0.511 0.000 0.786 123 L CB -0.625 41.392 42.059 -0.071 0.000 0.914 123 L HN 0.182 nan 8.230 nan 0.000 0.443 124 S N -1.071 114.493 115.700 -0.228 0.000 2.622 124 S HA 0.104 4.574 4.470 0.001 0.000 0.236 124 S C 1.116 175.637 174.600 -0.132 0.000 0.956 124 S CA 0.007 58.127 58.200 -0.133 0.000 0.971 124 S CB 0.109 63.270 63.200 -0.066 0.000 0.782 124 S HN 0.392 nan 8.310 nan 0.000 0.468 125 K N -0.299 119.969 120.400 -0.220 0.000 2.544 125 K HA 0.261 4.582 4.320 0.001 0.000 0.213 125 K C 1.232 177.713 176.600 -0.198 0.000 1.392 125 K CA -0.160 56.035 56.287 -0.153 0.000 0.980 125 K CB -0.115 32.326 32.500 -0.098 0.000 1.177 125 K HN 0.069 nan 8.250 nan 0.000 0.570 126 L N 2.895 123.889 121.223 -0.381 0.000 2.129 126 L HA -0.079 4.261 4.340 0.001 0.000 0.212 126 L C -1.265 175.494 176.870 -0.184 0.000 1.087 126 L CA 1.914 56.552 54.840 -0.336 0.000 0.757 126 L CB -0.602 41.154 42.059 -0.505 0.000 0.896 126 L HN -0.018 nan 8.230 nan 0.000 0.434 127 P HA -0.114 nan 4.420 nan 0.000 0.215 127 P C 1.216 178.482 177.300 -0.057 0.000 1.157 127 P CA 1.346 64.419 63.100 -0.045 0.000 0.859 127 P CB 0.042 31.775 31.700 0.055 0.000 0.786 128 E N -1.181 118.988 120.200 -0.053 0.000 2.267 128 E HA -0.158 4.193 4.350 0.001 0.000 0.197 128 E C 1.819 178.365 176.600 -0.091 0.000 0.998 128 E CA 1.209 57.577 56.400 -0.053 0.000 0.830 128 E CB -0.608 29.064 29.700 -0.046 0.000 0.751 128 E HN 0.309 nan 8.360 nan 0.000 0.491 129 M N -0.133 119.407 119.600 -0.100 0.000 2.121 129 M HA 0.003 4.484 4.480 0.001 0.000 0.250 129 M C 2.277 178.502 176.300 -0.124 0.000 1.120 129 M CA 0.949 56.191 55.300 -0.096 0.000 1.141 129 M CB -0.617 31.970 32.600 -0.022 0.000 1.254 129 M HN 0.034 nan 8.290 nan 0.000 0.433 130 L N 0.763 121.901 121.223 -0.142 0.000 2.103 130 L HA -0.306 4.035 4.340 0.001 0.000 0.215 130 L C 2.578 179.246 176.870 -0.337 0.000 1.080 130 L CA 1.374 56.065 54.840 -0.249 0.000 0.764 130 L CB -0.757 40.887 42.059 -0.692 0.000 0.890 130 L HN 0.327 nan 8.230 nan 0.000 0.435 131 K N 0.722 120.928 120.400 -0.324 0.000 1.981 131 K HA -0.263 4.057 4.320 0.001 0.000 0.228 131 K C 1.917 178.446 176.600 -0.118 0.000 1.050 131 K CA 2.240 58.467 56.287 -0.100 0.000 1.001 131 K CB -0.566 31.926 32.500 -0.014 0.000 0.738 131 K HN 0.085 nan 8.250 nan 0.000 0.447 132 M N -0.716 118.756 119.600 -0.214 0.000 2.257 132 M HA -0.261 4.219 4.480 0.001 0.000 0.249 132 M C 1.841 177.916 176.300 -0.376 0.000 1.102 132 M CA 1.782 56.885 55.300 -0.328 0.000 1.047 132 M CB -0.574 31.738 32.600 -0.480 0.000 1.368 132 M HN 0.152 nan 8.290 nan 0.000 0.401 133 F N -0.491 119.374 119.950 -0.142 0.000 2.473 133 F HA -0.037 4.491 4.527 0.000 0.000 0.294 133 F C 2.435 178.134 175.800 -0.168 0.000 1.103 133 F CA 1.245 59.138 58.000 -0.177 0.000 1.442 133 F CB -0.539 38.336 39.000 -0.207 0.000 1.097 133 F HN 0.130 nan 8.300 nan 0.000 0.547 134 E N 0.978 121.215 120.200 0.061 0.000 2.106 134 E HA -0.182 4.169 4.350 0.001 0.000 0.192 134 E C 1.144 177.741 176.600 -0.004 0.000 0.984 134 E CA 1.712 58.154 56.400 0.070 0.000 0.806 134 E CB -0.449 29.385 29.700 0.223 0.000 0.750 134 E HN 0.440 nan 8.360 nan 0.000 0.458 135 D N -0.966 119.417 120.400 -0.027 0.000 2.370 135 D HA 0.032 4.673 4.640 0.001 0.000 0.230 135 D C 1.353 177.609 176.300 -0.074 0.000 1.143 135 D CA -0.016 53.949 54.000 -0.058 0.000 0.834 135 D CB 0.460 41.230 40.800 -0.050 0.000 0.944 135 D HN 0.053 nan 8.370 nan 0.000 0.504 136 R N 0.513 120.969 120.500 -0.074 0.000 2.197 136 R HA 0.253 4.593 4.340 0.001 0.000 0.188 136 R C 1.654 177.907 176.300 -0.078 0.000 1.015 136 R CA 0.176 56.236 56.100 -0.068 0.000 1.132 136 R CB -0.521 29.750 30.300 -0.049 0.000 1.134 136 R HN 0.025 nan 8.270 nan 0.000 0.560 137 L N 1.160 122.313 121.223 -0.117 0.000 2.650 137 L HA 0.046 4.386 4.340 0.001 0.000 0.235 137 L C 1.778 178.565 176.870 -0.139 0.000 1.149 137 L CA 0.082 54.825 54.840 -0.161 0.000 0.887 137 L CB -0.256 41.634 42.059 -0.281 0.000 1.021 137 L HN 0.423 nan 8.230 nan 0.000 0.441 138 C N -0.156 119.052 119.300 -0.153 0.000 2.419 138 C HA -0.140 4.321 4.460 0.001 0.000 0.281 138 C C 1.774 176.485 174.990 -0.465 0.000 1.336 138 C CA 0.766 59.611 59.018 -0.288 0.000 1.770 138 C CB -0.741 26.819 27.740 -0.301 0.000 1.929 138 C HN 0.587 nan 8.230 nan 0.000 0.509 139 H N -0.500 118.547 119.070 -0.038 0.000 3.043 139 H HA 0.351 4.907 4.556 0.001 0.000 0.244 139 H C -0.695 174.613 175.328 -0.032 0.000 1.199 139 H CA -0.046 55.984 56.048 -0.031 0.000 0.956 139 H CB -0.067 29.682 29.762 -0.022 0.000 2.305 139 H HN 0.524 nan 8.280 nan 0.000 0.665 140 K N 0.195 120.615 120.400 0.033 0.000 2.482 140 K HA 0.294 4.614 4.320 0.001 0.000 0.251 140 K C 0.573 177.137 176.600 -0.058 0.000 0.936 140 K CA -0.364 55.926 56.287 0.004 0.000 0.791 140 K CB 2.542 35.039 32.500 -0.004 0.000 1.213 140 K HN -0.162 nan 8.250 nan 0.000 0.428 141 T N 1.202 115.722 114.554 -0.057 0.000 2.708 141 T HA -0.109 4.242 4.350 0.001 0.000 0.266 141 T C 0.041 174.510 174.700 -0.385 0.000 1.037 141 T CA 1.493 63.461 62.100 -0.220 0.000 1.146 141 T CB -0.171 68.594 68.868 -0.173 0.000 0.865 141 T HN 0.428 nan 8.240 nan 0.000 0.435 142 Y N -1.081 119.199 120.300 -0.034 0.000 2.512 142 Y HA 0.461 5.012 4.550 0.001 0.000 0.348 142 Y C 0.994 176.828 175.900 -0.109 0.000 0.990 142 Y CA -1.202 56.868 58.100 -0.050 0.000 1.033 142 Y CB 1.202 39.629 38.460 -0.055 0.000 1.259 142 Y HN -0.187 nan 8.280 nan 0.000 0.461 143 L N 0.766 121.971 121.223 -0.031 0.000 2.223 143 L HA -0.391 3.949 4.340 0.001 0.000 0.230 143 L C 1.065 177.929 176.870 -0.011 0.000 1.110 143 L CA 2.243 57.048 54.840 -0.059 0.000 0.834 143 L CB -0.281 41.742 42.059 -0.061 0.000 0.915 143 L HN 0.695 nan 8.230 nan 0.000 0.450 144 N N -0.339 118.367 118.700 0.010 0.000 2.538 144 N HA 0.317 5.058 4.740 0.001 0.000 0.291 144 N C 0.219 175.758 175.510 0.047 0.000 1.323 144 N CA 0.714 53.771 53.050 0.012 0.000 0.934 144 N CB 0.464 38.944 38.487 -0.013 0.000 1.255 144 N HN 0.450 nan 8.380 nan 0.000 0.509 145 G N 0.517 109.358 108.800 0.067 0.000 2.488 145 G HA2 -0.334 3.627 3.960 0.001 0.000 0.237 145 G HA3 -0.334 3.627 3.960 0.001 0.000 0.237 145 G C 0.435 175.431 174.900 0.160 0.000 1.209 145 G CA 0.148 45.303 45.100 0.091 0.000 0.929 145 G HN 0.323 nan 8.290 nan 0.000 0.578 146 D N 0.755 121.251 120.400 0.159 0.000 2.156 146 D HA -0.012 4.628 4.640 0.001 0.000 0.190 146 D C 1.273 177.700 176.300 0.212 0.000 0.998 146 D CA 1.964 56.088 54.000 0.206 0.000 0.842 146 D CB -0.511 40.434 40.800 0.242 0.000 0.974 146 D HN 0.576 nan 8.370 nan 0.000 0.447 147 H N -1.074 118.018 119.070 0.037 0.000 2.505 147 H HA 0.338 4.896 4.556 0.002 0.000 0.355 147 H C -0.243 174.915 175.328 -0.282 0.000 1.179 147 H CA -0.628 55.359 56.048 -0.101 0.000 1.343 147 H CB 0.882 30.614 29.762 -0.049 0.000 1.501 147 H HN -0.240 nan 8.280 nan 0.000 0.569 148 V N 3.298 122.908 119.914 -0.508 0.000 2.479 148 V HA 0.112 4.233 4.120 0.001 0.000 0.281 148 V C 0.929 176.814 176.094 -0.349 0.000 1.031 148 V CA -0.006 61.866 62.300 -0.714 0.000 1.038 148 V CB 0.312 31.442 31.823 -1.155 0.000 0.981 148 V HN 0.998 nan 8.190 nan 0.000 0.478 149 T N 1.258 115.635 114.554 -0.294 0.000 2.946 149 T HA 0.279 4.630 4.350 0.001 0.000 0.295 149 T C 1.150 175.767 174.700 -0.139 0.000 1.143 149 T CA 0.221 62.235 62.100 -0.142 0.000 0.944 149 T CB 0.704 69.483 68.868 -0.150 0.000 1.800 149 T HN 0.775 nan 8.240 nan 0.000 0.590 150 H N -1.414 117.627 119.070 -0.049 0.000 2.595 150 H HA 0.310 4.866 4.556 0.000 0.000 0.265 150 H C -1.541 173.804 175.328 0.028 0.000 0.953 150 H CA -0.069 56.009 56.048 0.050 0.000 1.197 150 H CB -1.288 28.506 29.762 0.054 0.000 1.438 150 H HN 0.364 nan 8.280 nan 0.000 0.531 151 P HA -0.027 nan 4.420 nan 0.000 0.222 151 P C 1.028 178.249 177.300 -0.131 0.000 1.153 151 P CA 0.952 63.913 63.100 -0.231 0.000 0.798 151 P CB 0.071 31.609 31.700 -0.270 0.000 0.796 152 D N -1.801 118.460 120.400 -0.233 0.000 2.400 152 D HA -0.053 4.588 4.640 0.001 0.000 0.242 152 D C 0.492 176.518 176.300 -0.456 0.000 1.077 152 D CA 0.909 54.754 54.000 -0.258 0.000 0.943 152 D CB -0.101 40.446 40.800 -0.422 0.000 0.882 152 D HN 0.211 nan 8.370 nan 0.000 0.529 153 F N -1.419 118.531 119.950 0.000 0.000 2.570 153 F HA 0.180 4.707 4.527 0.000 0.000 0.290 153 F C 2.115 177.939 175.800 0.041 0.000 0.910 153 F CA -0.157 57.840 58.000 -0.005 0.000 1.119 153 F CB -0.489 38.461 39.000 -0.084 0.000 0.922 153 F HN -0.169 nan 8.300 nan 0.000 0.703 154 M N -0.205 119.500 119.600 0.175 0.000 2.144 154 M HA -0.214 4.266 4.480 0.001 0.000 0.260 154 M C 2.048 178.356 176.300 0.013 0.000 1.067 154 M CA 1.689 57.029 55.300 0.066 0.000 1.095 154 M CB -0.460 32.153 32.600 0.021 0.000 1.365 154 M HN 0.238 nan 8.290 nan 0.000 0.406 155 L N -0.556 120.667 121.223 -0.000 0.000 2.034 155 L HA -0.111 4.230 4.340 0.001 0.000 0.203 155 L C 2.393 179.260 176.870 -0.006 0.000 1.074 155 L CA 1.683 56.478 54.840 -0.076 0.000 0.748 155 L CB -1.191 40.770 42.059 -0.163 0.000 0.905 155 L HN 0.297 nan 8.230 nan 0.000 0.439 156 Y N 0.290 120.567 120.300 -0.039 0.000 2.271 156 Y HA -0.365 4.186 4.550 0.001 0.000 0.284 156 Y C 2.196 178.072 175.900 -0.040 0.000 1.189 156 Y CA 2.235 60.258 58.100 -0.129 0.000 1.229 156 Y CB -0.262 38.099 38.460 -0.164 0.000 0.973 156 Y HN 0.539 nan 8.280 nan 0.000 0.537 157 D N -0.290 120.155 120.400 0.075 0.000 2.106 157 D HA -0.129 4.512 4.640 0.001 0.000 0.203 157 D C 2.332 178.583 176.300 -0.082 0.000 0.977 157 D CA 1.669 55.690 54.000 0.036 0.000 0.844 157 D CB -0.587 40.260 40.800 0.080 0.000 1.002 157 D HN 0.353 nan 8.370 nan 0.000 0.461 158 A N 0.643 123.416 122.820 -0.078 0.000 1.915 158 A HA -0.202 4.118 4.320 0.001 0.000 0.220 158 A C 2.515 180.054 177.584 -0.074 0.000 1.198 158 A CA 1.935 53.925 52.037 -0.078 0.000 0.647 158 A CB -1.103 17.845 19.000 -0.086 0.000 0.825 158 A HN 0.419 nan 8.150 nan 0.000 0.456 159 L N -0.697 120.449 121.223 -0.129 0.000 1.976 159 L HA -0.193 4.148 4.340 0.001 0.000 0.209 159 L C 2.441 179.236 176.870 -0.125 0.000 1.071 159 L CA 1.764 56.528 54.840 -0.127 0.000 0.746 159 L CB -1.012 40.933 42.059 -0.189 0.000 0.890 159 L HN 0.506 nan 8.230 nan 0.000 0.432 160 D N -0.065 120.180 120.400 -0.258 0.000 2.322 160 D HA -0.164 4.477 4.640 0.001 0.000 0.210 160 D C 1.665 178.009 176.300 0.074 0.000 0.983 160 D CA 1.065 54.974 54.000 -0.152 0.000 0.902 160 D CB 0.172 40.833 40.800 -0.232 0.000 0.905 160 D HN 0.137 nan 8.370 nan 0.000 0.483 161 V N -0.858 119.080 119.914 0.039 0.000 2.581 161 V HA -0.049 4.072 4.120 0.001 0.000 0.240 161 V C 2.573 178.760 176.094 0.155 0.000 1.054 161 V CA 0.691 63.035 62.300 0.074 0.000 1.076 161 V CB 0.043 31.841 31.823 -0.041 0.000 0.748 161 V HN 0.098 nan 8.190 nan 0.000 0.474 162 V N 0.537 120.517 119.914 0.110 0.000 2.392 162 V HA -0.203 3.918 4.120 0.001 0.000 0.249 162 V C 2.040 178.230 176.094 0.160 0.000 1.059 162 V CA 1.542 63.932 62.300 0.151 0.000 1.051 162 V CB -0.615 31.289 31.823 0.136 0.000 0.658 162 V HN 0.459 nan 8.190 nan 0.000 0.455 163 L N -1.090 120.199 121.223 0.111 0.000 2.885 163 L HA -0.094 4.247 4.340 0.001 0.000 0.258 163 L C 1.393 178.272 176.870 0.016 0.000 1.146 163 L CA 0.943 55.811 54.840 0.047 0.000 0.922 163 L CB -0.636 41.412 42.059 -0.019 0.000 1.138 163 L HN 0.418 nan 8.230 nan 0.000 0.431 164 Y N -1.703 118.646 120.300 0.082 0.000 2.448 164 Y HA 0.147 4.697 4.550 0.001 0.000 0.257 164 Y C 1.761 177.736 175.900 0.125 0.000 1.089 164 Y CA -0.013 58.150 58.100 0.106 0.000 1.245 164 Y CB 0.683 39.214 38.460 0.119 0.000 1.282 164 Y HN 0.091 nan 8.280 nan 0.000 0.529 165 M N -0.689 119.081 119.600 0.283 0.000 2.308 165 M HA 0.250 4.730 4.480 0.001 0.000 0.269 165 M C -0.939 175.500 176.300 0.231 0.000 1.040 165 M CA 0.947 56.419 55.300 0.286 0.000 1.024 165 M CB 0.922 33.712 32.600 0.316 0.000 1.465 165 M HN 0.129 nan 8.290 nan 0.000 0.517 166 D N -0.569 119.933 120.400 0.169 0.000 3.474 166 D HA 0.112 4.752 4.640 0.001 0.000 0.206 166 D C -2.338 174.016 176.300 0.089 0.000 1.415 166 D CA -0.406 53.666 54.000 0.121 0.000 1.335 166 D CB 0.343 41.221 40.800 0.130 0.000 1.215 166 D HN -0.038 nan 8.370 nan 0.000 0.753 167 P HA -0.269 nan 4.420 nan 0.000 0.221 167 P C 1.477 178.795 177.300 0.031 0.000 1.151 167 P CA 1.222 64.334 63.100 0.020 0.000 0.843 167 P CB 0.162 31.854 31.700 -0.014 0.000 0.778 168 M N -0.783 118.842 119.600 0.040 0.000 2.073 168 M HA -0.139 4.342 4.480 0.001 0.000 0.259 168 M C 2.145 178.485 176.300 0.068 0.000 1.079 168 M CA 1.970 57.293 55.300 0.038 0.000 1.131 168 M CB -0.906 31.711 32.600 0.029 0.000 1.316 168 M HN 0.113 nan 8.290 nan 0.000 0.415 169 C N 0.640 119.995 119.300 0.092 0.000 2.411 169 C HA -0.239 4.222 4.460 0.001 0.000 0.295 169 C C 2.173 177.323 174.990 0.266 0.000 1.151 169 C CA 1.167 60.276 59.018 0.152 0.000 1.916 169 C CB -2.181 25.641 27.740 0.137 0.000 2.234 169 C HN 0.705 nan 8.230 nan 0.000 0.514 170 L N 0.022 121.374 121.223 0.215 0.000 2.145 170 L HA 0.089 4.429 4.340 0.001 0.000 0.201 170 L C 2.570 179.599 176.870 0.266 0.000 1.075 170 L CA 1.673 56.706 54.840 0.323 0.000 0.773 170 L CB -0.579 41.584 42.059 0.174 0.000 0.936 170 L HN 0.208 nan 8.230 nan 0.000 0.451 171 D N 1.003 121.450 120.400 0.079 0.000 2.968 171 D HA -0.370 4.270 4.640 0.001 0.000 0.215 171 D C 1.932 178.122 176.300 -0.184 0.000 1.086 171 D CA 2.193 56.173 54.000 -0.032 0.000 0.891 171 D CB -0.480 40.293 40.800 -0.045 0.000 1.019 171 D HN 0.401 nan 8.370 nan 0.000 0.494 172 A N -0.482 122.080 122.820 -0.431 0.000 2.245 172 A HA -0.120 4.200 4.320 0.001 0.000 0.217 172 A C 0.491 177.558 177.584 -0.862 0.000 1.171 172 A CA 0.851 52.460 52.037 -0.713 0.000 0.688 172 A CB -0.703 17.703 19.000 -0.989 0.000 0.781 172 A HN 0.258 nan 8.150 nan 0.000 0.479 173 F N -0.249 119.700 119.950 -0.001 0.000 2.371 173 F HA 0.300 4.828 4.527 0.001 0.000 0.343 173 F C -1.413 174.391 175.800 0.006 0.000 1.150 173 F CA -2.660 55.342 58.000 0.003 0.000 1.220 173 F CB 0.850 39.862 39.000 0.019 0.000 1.475 173 F HN 0.020 nan 8.300 nan 0.000 0.521 174 P HA -0.220 nan 4.420 nan 0.000 0.214 174 P C 1.390 178.734 177.300 0.073 0.000 1.162 174 P CA 1.531 64.658 63.100 0.045 0.000 0.879 174 P CB 0.468 32.168 31.700 0.000 0.000 0.786 175 K N 0.013 120.449 120.400 0.061 0.000 2.107 175 K HA -0.137 4.183 4.320 0.001 0.000 0.211 175 K C 2.403 179.063 176.600 0.099 0.000 1.049 175 K CA 1.211 57.524 56.287 0.042 0.000 0.927 175 K CB -1.279 31.218 32.500 -0.004 0.000 0.714 175 K HN 0.314 nan 8.250 nan 0.000 0.452 176 L N 0.391 121.701 121.223 0.145 0.000 2.023 176 L HA -0.133 4.207 4.340 0.001 0.000 0.205 176 L C 2.467 179.467 176.870 0.217 0.000 1.073 176 L CA 0.754 55.716 54.840 0.202 0.000 0.745 176 L CB -0.669 41.490 42.059 0.166 0.000 0.900 176 L HN -0.115 nan 8.230 nan 0.000 0.435 177 V N -0.714 119.296 119.914 0.160 0.000 2.380 177 V HA -0.335 3.786 4.120 0.001 0.000 0.251 177 V C 2.571 178.718 176.094 0.088 0.000 1.063 177 V CA 1.808 64.171 62.300 0.105 0.000 1.055 177 V CB -0.794 31.077 31.823 0.080 0.000 0.657 177 V HN 0.549 nan 8.190 nan 0.000 0.455 178 C N -0.790 118.569 119.300 0.099 0.000 2.476 178 C HA -0.063 4.397 4.460 0.001 0.000 0.278 178 C C 2.516 177.575 174.990 0.116 0.000 1.274 178 C CA 0.570 59.634 59.018 0.078 0.000 1.713 178 C CB -1.062 26.711 27.740 0.056 0.000 2.039 178 C HN 0.629 nan 8.230 nan 0.000 0.484 179 F N 2.691 122.625 119.950 -0.025 0.000 2.039 179 F HA -0.296 4.231 4.527 0.000 0.000 0.296 179 F C 2.420 178.235 175.800 0.026 0.000 1.119 179 F CA 2.409 60.386 58.000 -0.038 0.000 1.211 179 F CB -0.854 38.120 39.000 -0.044 0.000 0.956 179 F HN 0.182 nan 8.300 nan 0.000 0.496 180 K N 0.168 120.501 120.400 -0.112 0.000 2.228 180 K HA -0.254 4.067 4.320 0.001 0.000 0.205 180 K C 2.012 178.615 176.600 0.005 0.000 1.045 180 K CA 1.862 58.060 56.287 -0.148 0.000 0.931 180 K CB -0.119 32.313 32.500 -0.113 0.000 0.727 180 K HN 0.417 nan 8.250 nan 0.000 0.458 181 K N -0.204 120.196 120.400 0.001 0.000 2.044 181 K HA -0.071 4.250 4.320 0.001 0.000 0.204 181 K C 2.216 178.814 176.600 -0.003 0.000 1.045 181 K CA 0.689 56.987 56.287 0.017 0.000 0.951 181 K CB -0.212 32.299 32.500 0.018 0.000 0.738 181 K HN 0.080 nan 8.250 nan 0.000 0.443 182 R N 1.017 121.504 120.500 -0.021 0.000 2.154 182 R HA -0.187 4.153 4.340 0.001 0.000 0.248 182 R C 2.014 178.317 176.300 0.004 0.000 1.155 182 R CA 1.253 57.335 56.100 -0.029 0.000 0.979 182 R CB -0.077 30.166 30.300 -0.094 0.000 0.869 182 R HN 0.120 nan 8.270 nan 0.000 0.452 183 I N 0.981 121.517 120.570 -0.056 0.000 2.188 183 I HA -0.178 3.993 4.170 0.001 0.000 0.237 183 I C 1.741 177.809 176.117 -0.082 0.000 1.073 183 I CA 1.369 62.617 61.300 -0.087 0.000 1.359 183 I CB -1.344 36.499 38.000 -0.260 0.000 1.083 183 I HN 0.185 nan 8.210 nan 0.000 0.412 184 E N 0.893 121.051 120.200 -0.069 0.000 2.492 184 E HA -0.151 4.200 4.350 0.001 0.000 0.204 184 E C 1.922 178.517 176.600 -0.008 0.000 1.073 184 E CA 0.772 57.150 56.400 -0.037 0.000 0.887 184 E CB -0.059 29.673 29.700 0.052 0.000 0.813 184 E HN 0.481 nan 8.360 nan 0.000 0.562 185 A N 1.066 123.888 122.820 0.004 0.000 1.911 185 A HA 0.049 4.369 4.320 0.001 0.000 0.212 185 A C 1.213 178.819 177.584 0.035 0.000 1.189 185 A CA -0.189 51.860 52.037 0.021 0.000 0.639 185 A CB -0.009 19.007 19.000 0.027 0.000 0.839 185 A HN 0.126 nan 8.150 nan 0.000 0.449 186 I N 1.491 122.093 120.570 0.053 0.000 3.076 186 I HA -0.055 4.115 4.170 0.001 0.000 0.287 186 I C -1.586 174.571 176.117 0.065 0.000 1.204 186 I CA -0.849 60.503 61.300 0.087 0.000 1.370 186 I CB -0.068 38.010 38.000 0.128 0.000 1.444 186 I HN 0.124 nan 8.210 nan 0.000 0.549 187 P HA -0.308 nan 4.420 nan 0.000 0.224 187 P C 1.355 178.674 177.300 0.032 0.000 1.153 187 P CA 1.749 64.869 63.100 0.034 0.000 0.947 187 P CB 0.104 31.822 31.700 0.029 0.000 0.790 188 Q N -1.443 118.378 119.800 0.036 0.000 2.112 188 Q HA -0.162 4.179 4.340 0.001 0.000 0.206 188 Q C 2.049 178.065 176.000 0.028 0.000 0.987 188 Q CA 1.444 57.258 55.803 0.019 0.000 0.858 188 Q CB -0.939 27.794 28.738 -0.009 0.000 0.905 188 Q HN 0.283 nan 8.270 nan 0.000 0.420 189 I N 0.526 121.111 120.570 0.026 0.000 2.439 189 I HA -0.172 3.998 4.170 0.001 0.000 0.251 189 I C 1.761 177.900 176.117 0.036 0.000 1.139 189 I CA 1.115 62.414 61.300 -0.002 0.000 1.438 189 I CB -1.246 36.718 38.000 -0.060 0.000 1.085 189 I HN 0.234 nan 8.210 nan 0.000 0.427 190 D N 1.540 121.951 120.400 0.018 0.000 2.077 190 D HA -0.261 4.380 4.640 0.001 0.000 0.193 190 D C 2.134 178.441 176.300 0.012 0.000 0.989 190 D CA 1.691 55.692 54.000 0.001 0.000 0.831 190 D CB 0.013 40.814 40.800 0.003 0.000 0.979 190 D HN 0.033 nan 8.370 nan 0.000 0.449 191 K N -0.814 119.606 120.400 0.033 0.000 2.090 191 K HA -0.290 4.031 4.320 0.001 0.000 0.218 191 K C 2.256 178.891 176.600 0.058 0.000 1.055 191 K CA 1.817 58.130 56.287 0.043 0.000 0.941 191 K CB -1.120 31.415 32.500 0.059 0.000 0.722 191 K HN 0.311 nan 8.250 nan 0.000 0.458 192 Y N 0.688 120.963 120.300 -0.043 0.000 2.062 192 Y HA -0.142 4.409 4.550 0.001 0.000 0.272 192 Y C 1.823 177.662 175.900 -0.102 0.000 1.117 192 Y CA 2.236 60.316 58.100 -0.033 0.000 1.095 192 Y CB -0.546 37.895 38.460 -0.030 0.000 0.985 192 Y HN 0.067 nan 8.280 nan 0.000 0.479 193 L N 0.153 121.269 121.223 -0.179 0.000 2.357 193 L HA -0.269 4.072 4.340 0.001 0.000 0.220 193 L C 1.218 177.732 176.870 -0.594 0.000 1.123 193 L CA 1.662 56.117 54.840 -0.641 0.000 0.782 193 L CB -0.596 41.223 42.059 -0.401 0.000 0.910 193 L HN 0.290 nan 8.230 nan 0.000 0.442 194 K N -1.183 119.048 120.400 -0.281 0.000 2.537 194 K HA 0.171 4.492 4.320 0.001 0.000 0.206 194 K C 0.452 176.987 176.600 -0.109 0.000 1.041 194 K CA -0.190 55.998 56.287 -0.165 0.000 1.090 194 K CB 0.949 33.393 32.500 -0.094 0.000 0.833 194 K HN 0.026 nan 8.250 nan 0.000 0.493 195 S N 0.051 115.662 115.700 -0.148 0.000 2.719 195 S HA 0.171 4.641 4.470 0.001 0.000 0.285 195 S C 1.287 175.861 174.600 -0.042 0.000 1.137 195 S CA -0.416 57.729 58.200 -0.093 0.000 1.012 195 S CB 1.085 64.201 63.200 -0.141 0.000 1.134 195 S HN 0.275 nan 8.310 nan 0.000 0.544 196 S N 0.526 116.212 115.700 -0.024 0.000 2.486 196 S HA 0.199 4.670 4.470 0.001 0.000 0.220 196 S C 1.376 175.976 174.600 -0.000 0.000 1.011 196 S CA -0.038 58.164 58.200 0.003 0.000 0.921 196 S CB -0.215 62.989 63.200 0.006 0.000 0.785 196 S HN 0.619 nan 8.310 nan 0.000 0.517 197 K N 0.566 120.947 120.400 -0.033 0.000 1.986 197 K HA 0.049 4.369 4.320 0.001 0.000 0.215 197 K C 0.110 176.677 176.600 -0.056 0.000 1.033 197 K CA 0.467 56.738 56.287 -0.026 0.000 0.962 197 K CB -0.694 31.812 32.500 0.010 0.000 0.755 197 K HN 0.310 nan 8.250 nan 0.000 0.444 198 Y N 1.954 121.977 120.300 -0.463 0.000 2.800 198 Y HA -0.244 4.306 4.550 0.001 0.000 0.401 198 Y C -0.463 175.376 175.900 -0.102 0.000 1.040 198 Y CA 0.269 58.117 58.100 -0.420 0.000 1.529 198 Y CB -0.403 37.789 38.460 -0.447 0.000 0.998 198 Y HN 0.113 nan 8.280 nan 0.000 0.517 199 I N 8.266 128.601 120.570 -0.392 0.000 2.297 199 I HA 0.341 4.512 4.170 0.001 0.000 0.291 199 I C 1.043 176.807 176.117 -0.589 0.000 1.033 199 I CA -0.047 61.067 61.300 -0.311 0.000 1.253 199 I CB 0.618 38.557 38.000 -0.101 0.000 1.396 199 I HN 0.861 nan 8.210 nan 0.000 0.476 200 A N 8.613 131.157 122.820 -0.461 0.000 3.447 200 A HA -0.044 4.276 4.320 0.001 0.000 0.142 200 A C 0.430 177.946 177.584 -0.113 0.000 1.271 200 A CA 0.096 51.949 52.037 -0.306 0.000 1.067 200 A CB -0.296 18.716 19.000 0.020 0.000 1.324 200 A HN 0.811 nan 8.150 nan 0.000 0.654 201 W N 1.660 122.875 121.300 -0.142 0.000 2.187 201 W HA 0.287 4.947 4.660 0.001 0.000 0.348 201 W C -2.321 174.120 176.519 -0.130 0.000 1.282 201 W CA -0.600 56.648 57.345 -0.162 0.000 1.271 201 W CB 0.253 29.647 29.460 -0.109 0.000 1.170 201 W HN 0.450 nan 8.180 nan 0.000 0.583 202 P HA 0.261 nan 4.420 nan 0.000 0.304 202 P C 0.119 176.783 177.300 -1.061 0.000 1.310 202 P CA -0.265 61.787 63.100 -1.747 0.000 0.796 202 P CB 1.794 32.556 31.700 -1.564 0.000 1.297 203 L N -1.975 118.572 121.223 -1.127 0.000 2.537 203 L HA 0.133 4.474 4.340 0.001 0.000 0.224 203 L C 1.567 178.117 176.870 -0.533 0.000 1.065 203 L CA 0.617 55.053 54.840 -0.674 0.000 0.860 203 L CB -0.203 41.487 42.059 -0.614 0.000 1.086 203 L HN 0.284 nan 8.230 nan 0.000 0.482 204 Q N -0.696 118.715 119.800 -0.649 0.000 3.138 204 Q HA 0.524 4.865 4.340 0.001 0.000 0.205 204 Q C 0.192 175.842 176.000 -0.583 0.000 1.131 204 Q CA -0.088 55.407 55.803 -0.514 0.000 0.558 204 Q CB 0.061 28.409 28.738 -0.650 0.000 4.484 204 Q HN 0.050 nan 8.270 nan 0.000 0.324 205 G N -0.882 107.633 108.800 -0.475 0.000 2.461 205 G HA2 0.259 4.219 3.960 0.001 0.000 0.329 205 G HA3 0.259 4.219 3.960 0.001 0.000 0.329 205 G C -0.482 174.151 174.900 -0.445 0.000 1.170 205 G CA -0.641 44.123 45.100 -0.561 0.000 0.935 205 G HN 0.505 nan 8.290 nan 0.000 0.492 206 W N -0.007 121.195 121.300 -0.165 0.000 3.003 206 W HA 0.011 4.671 4.660 0.001 0.000 0.244 206 W C 1.174 177.665 176.519 -0.047 0.000 1.304 206 W CA 0.059 57.353 57.345 -0.085 0.000 1.420 206 W CB -0.235 29.188 29.460 -0.062 0.000 1.127 206 W HN 0.581 nan 8.180 nan 0.000 0.702 207 Q N 0.571 120.443 119.800 0.120 0.000 2.525 207 Q HA 0.236 4.577 4.340 0.001 0.000 0.203 207 Q C 1.336 177.333 176.000 -0.005 0.000 0.947 207 Q CA 0.534 56.411 55.803 0.123 0.000 0.881 207 Q CB -0.939 27.937 28.738 0.230 0.000 1.049 207 Q HN 0.001 nan 8.270 nan 0.000 0.600 208 A N 1.599 124.277 122.820 -0.238 0.000 2.545 208 A HA -0.125 4.196 4.320 0.001 0.000 0.251 208 A C 0.294 177.703 177.584 -0.291 0.000 1.021 208 A CA 0.894 52.571 52.037 -0.599 0.000 0.970 208 A CB -0.478 17.934 19.000 -0.981 0.000 0.842 208 A HN 0.334 nan 8.150 nan 0.000 0.430 209 T N 0.000 114.397 114.554 -0.261 0.000 3.816 209 T HA 0.000 4.350 4.350 0.001 0.000 0.228 209 T CA 0.000 62.016 62.100 -0.140 0.000 1.349 209 T CB 0.000 68.837 68.868 -0.051 0.000 0.612 209 T HN 0.000 nan 8.240 nan 0.000 0.658