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 3mgb_1_A DATA FIRST_RESID -31 DATA SEQUENCE SSHHHHHHSS XXXXXXXXXX XXXXXXXXXX XSMNGIRWIA SYPKAGNTWV DATA SEQUENCE RCMLAAYITG KAPQVWNDID AESLTLEAML RFGDLPPAEP MEPVLVKTHL DATA SEQUENCE KADVPVLGLY GEATAKVLYL VRNPRDMLLS SMRMASISRD DVEKSRDFAR DATA SEQUENCE KFIANEGLGW NALGAGGGVG LGSWPENVRS WTESSSDRFP NADVLTMRYE DATA SEQUENCE DLKGDPVARF SEIVEFLDLG GPVDIEDIRR AVAASTLERM RELEKRSXXX DATA SEQUENCE XGGSPIXXXX XXMMKGGPGG ARPQFVGEGR YDQSLSFLGE DIESDYQELL DATA SEQUENCE HGDSGFALYA KQYGYAG 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 -31 S HA 0.000 nan 4.470 nan 0.000 0.327 -31 S C 0.000 174.362 174.600 -0.397 0.000 1.055 -31 S CA 0.000 58.069 58.200 -0.218 0.000 1.107 -31 S CB 0.000 63.115 63.200 -0.142 0.000 0.593 -30 S N 2.208 117.737 115.700 -0.286 0.000 2.525 -30 S HA 0.743 5.215 4.470 0.004 0.000 0.278 -30 S C -0.192 174.264 174.600 -0.240 0.000 1.234 -30 S CA -0.552 57.531 58.200 -0.196 0.000 1.058 -30 S CB 0.658 63.897 63.200 0.065 0.000 0.983 -30 S HN 0.656 nan 8.310 nan 0.000 0.495 -29 H N 0.584 119.684 119.070 0.049 0.000 2.693 -29 H HA 0.419 4.978 4.556 0.004 0.000 0.348 -29 H C -0.222 175.027 175.328 -0.131 0.000 1.222 -29 H CA -0.428 55.550 56.048 -0.117 0.000 1.270 -29 H CB 0.370 29.889 29.762 -0.405 0.000 1.798 -29 H HN 1.037 nan 8.280 nan 0.000 0.592 -28 H N -1.037 118.110 119.070 0.127 0.000 2.904 -28 H HA -0.138 4.420 4.556 0.004 0.000 0.333 -28 H C -0.810 174.393 175.328 -0.209 0.000 1.271 -28 H CA 0.409 56.439 56.048 -0.029 0.000 1.183 -28 H CB -1.847 27.882 29.762 -0.055 0.000 1.519 -28 H HN 0.544 nan 8.280 nan 0.000 0.441 -27 H N -0.087 119.040 119.070 0.096 0.000 2.855 -27 H HA 0.431 4.989 4.556 0.004 0.000 0.363 -27 H C 0.307 175.645 175.328 0.018 0.000 1.185 -27 H CA -0.743 55.315 56.048 0.016 0.000 1.174 -27 H CB 1.157 30.883 29.762 -0.060 0.000 1.857 -27 H HN 0.477 nan 8.280 nan 0.000 0.565 -26 H N -0.591 118.508 119.070 0.050 0.000 2.529 -26 H HA 0.236 4.794 4.556 0.004 0.000 0.348 -26 H C -0.666 174.528 175.328 -0.224 0.000 1.152 -26 H CA -0.854 55.162 56.048 -0.053 0.000 1.202 -26 H CB 0.968 30.695 29.762 -0.058 0.000 1.562 -26 H HN 0.710 nan 8.280 nan 0.000 0.515 -25 H N 2.094 121.101 119.070 -0.105 0.000 2.897 -25 H HA 0.038 4.597 4.556 0.004 0.000 0.347 -25 H C -0.492 174.722 175.328 -0.189 0.000 1.068 -25 H CA 0.175 56.129 56.048 -0.156 0.000 1.426 -25 H CB 0.351 30.095 29.762 -0.029 0.000 1.410 -25 H HN 0.540 nan 8.280 nan 0.000 0.597 -24 H N 4.074 122.762 119.070 -0.636 0.000 2.685 -24 H HA 0.130 4.689 4.556 0.004 0.000 0.286 -24 H C 0.457 175.508 175.328 -0.462 0.000 1.102 -24 H CA -0.255 55.576 56.048 -0.361 0.000 1.254 -24 H CB 1.247 30.862 29.762 -0.245 0.000 1.397 -24 H HN 0.657 nan 8.280 nan 0.000 0.473 -23 S N 1.879 117.559 115.700 -0.033 0.000 2.562 -23 S HA -0.045 4.427 4.470 0.004 0.000 0.221 -23 S C 1.373 176.012 174.600 0.065 0.000 0.975 -23 S CA 0.077 58.331 58.200 0.089 0.000 0.918 -23 S CB 0.200 63.503 63.200 0.172 0.000 0.772 -23 S HN 0.699 nan 8.310 nan 0.000 0.531 1 M N 3.198 122.764 119.600 -0.057 0.000 2.200 1 M HA 0.098 4.581 4.480 0.004 0.000 0.265 1 M C 0.360 176.620 176.300 -0.067 0.000 1.066 1 M CA 1.296 56.556 55.300 -0.066 0.000 1.127 1 M CB -0.087 32.483 32.600 -0.050 0.000 1.379 1 M HN 0.595 nan 8.290 nan 0.000 0.420 2 N N 0.571 119.240 118.700 -0.052 0.000 2.508 2 N HA 0.568 5.311 4.740 0.004 0.000 0.285 2 N C -0.232 175.242 175.510 -0.059 0.000 1.144 2 N CA 0.646 53.664 53.050 -0.052 0.000 0.978 2 N CB 1.419 39.886 38.487 -0.034 0.000 1.180 2 N HN 0.405 nan 8.380 nan 0.000 0.484 3 G N -0.066 108.688 108.800 -0.076 0.000 2.340 3 G HA2 -0.040 3.923 3.960 0.004 0.000 0.527 3 G HA3 -0.040 3.923 3.960 0.004 0.000 0.527 3 G C -1.191 173.605 174.900 -0.173 0.000 1.381 3 G CA -0.948 44.100 45.100 -0.087 0.000 1.001 3 G HN 0.332 nan 8.290 nan 0.000 0.626 4 I N 0.264 120.689 120.570 -0.242 0.000 2.556 4 I HA 0.289 4.462 4.170 0.004 0.000 0.284 4 I C 0.870 176.680 176.117 -0.511 0.000 1.114 4 I CA 0.123 61.121 61.300 -0.502 0.000 1.418 4 I CB 0.899 38.412 38.000 -0.811 0.000 1.394 4 I HN 0.441 nan 8.210 nan 0.000 0.552 5 R N 5.507 125.712 120.500 -0.492 0.000 2.275 5 R HA 0.286 4.629 4.340 0.004 0.000 0.326 5 R C -1.269 174.800 176.300 -0.385 0.000 0.973 5 R CA -0.275 55.619 56.100 -0.344 0.000 0.854 5 R CB 0.644 30.825 30.300 -0.199 0.000 1.156 5 R HN 0.411 nan 8.270 nan 0.000 0.487 6 W N 4.890 126.129 121.300 -0.102 0.000 2.304 6 W HA 0.234 4.896 4.660 0.004 0.000 0.313 6 W C 0.036 176.468 176.519 -0.143 0.000 1.323 6 W CA -0.665 56.596 57.345 -0.140 0.000 1.223 6 W CB 0.660 30.027 29.460 -0.155 0.000 1.237 6 W HN 0.247 nan 8.180 nan 0.000 0.535 7 I N 4.604 125.219 120.570 0.073 0.000 2.316 7 I HA 0.329 4.502 4.170 0.004 0.000 0.286 7 I C 0.393 176.440 176.117 -0.117 0.000 1.107 7 I CA -0.906 60.388 61.300 -0.010 0.000 1.219 7 I CB -1.041 36.956 38.000 -0.005 0.000 1.455 7 I HN 0.416 nan 8.210 nan 0.000 0.498 8 A N 5.115 127.774 122.820 -0.269 0.000 2.325 8 A HA 0.914 5.236 4.320 0.004 0.000 0.333 8 A C 0.091 177.428 177.584 -0.411 0.000 1.155 8 A CA -0.271 51.446 52.037 -0.534 0.000 0.814 8 A CB 1.233 19.305 19.000 -1.546 0.000 1.206 8 A HN 0.718 nan 8.150 nan 0.000 0.482 9 S N 0.315 115.875 115.700 -0.234 0.000 2.597 9 S HA 0.488 4.960 4.470 0.004 0.000 0.274 9 S C -1.183 173.541 174.600 0.206 0.000 1.132 9 S CA -0.684 57.388 58.200 -0.213 0.000 0.835 9 S CB 0.157 63.268 63.200 -0.147 0.000 1.092 9 S HN 0.884 nan 8.310 nan 0.000 0.457 10 Y N 2.151 122.490 120.300 0.065 0.000 2.379 10 Y HA 0.434 4.986 4.550 0.004 0.000 0.337 10 Y C -2.390 173.448 175.900 -0.104 0.000 1.238 10 Y CA -0.948 57.224 58.100 0.120 0.000 1.405 10 Y CB 0.442 39.087 38.460 0.310 0.000 1.310 10 Y HN 0.481 nan 8.280 nan 0.000 0.569 11 P HA -0.017 nan 4.420 nan 0.000 0.266 11 P C -0.826 176.324 177.300 -0.250 0.000 1.195 11 P CA 0.626 63.329 63.100 -0.661 0.000 0.768 11 P CB 0.388 31.709 31.700 -0.633 0.000 0.838 12 K N 0.289 120.566 120.400 -0.206 0.000 3.379 12 K HA -0.169 4.153 4.320 0.004 0.000 0.300 12 K C 0.577 177.059 176.600 -0.197 0.000 1.302 12 K CA 1.225 57.402 56.287 -0.183 0.000 0.877 12 K CB -2.699 29.691 32.500 -0.184 0.000 1.343 12 K HN 0.591 nan 8.250 nan 0.000 0.488 13 A N 0.155 122.904 122.820 -0.119 0.000 2.379 13 A HA 0.539 4.862 4.320 0.004 0.000 0.236 13 A C 1.411 178.954 177.584 -0.067 0.000 1.272 13 A CA 1.082 53.039 52.037 -0.133 0.000 0.886 13 A CB 0.080 19.060 19.000 -0.034 0.000 0.962 13 A HN 1.134 nan 8.150 nan 0.000 0.504 14 G N 0.203 109.003 108.800 0.001 0.000 2.132 14 G HA2 -0.283 3.679 3.960 0.004 0.000 0.228 14 G HA3 -0.283 3.679 3.960 0.004 0.000 0.228 14 G C 0.871 175.978 174.900 0.344 0.000 1.000 14 G CA 0.444 45.740 45.100 0.326 0.000 0.693 14 G HN 0.457 nan 8.290 nan 0.000 0.515 15 N N 0.193 119.031 118.700 0.230 0.000 2.120 15 N HA -0.122 4.621 4.740 0.004 0.000 0.188 15 N C 2.120 177.762 175.510 0.220 0.000 1.024 15 N CA 2.191 55.354 53.050 0.187 0.000 0.852 15 N CB -0.218 38.381 38.487 0.187 0.000 1.003 15 N HN 0.453 nan 8.380 nan 0.000 0.424 16 T N -0.261 114.477 114.554 0.306 0.000 2.821 16 T HA -0.134 4.219 4.350 0.004 0.000 0.267 16 T C 1.371 176.295 174.700 0.374 0.000 1.046 16 T CA 0.931 63.219 62.100 0.315 0.000 1.139 16 T CB -0.385 68.711 68.868 0.381 0.000 0.871 16 T HN 0.416 nan 8.240 nan 0.000 0.454 17 W N 2.227 123.648 121.300 0.202 0.000 2.335 17 W HA -0.145 4.517 4.660 0.004 0.000 0.311 17 W C 2.017 178.560 176.519 0.039 0.000 1.213 17 W CA 0.297 57.719 57.345 0.128 0.000 1.274 17 W CB -1.022 28.528 29.460 0.150 0.000 1.148 17 W HN 0.022 nan 8.180 nan 0.000 0.498 18 V N 1.526 121.427 119.914 -0.022 0.000 2.332 18 V HA -0.305 3.818 4.120 0.004 0.000 0.248 18 V C 2.521 178.582 176.094 -0.054 0.000 1.055 18 V CA 2.406 64.588 62.300 -0.196 0.000 1.038 18 V CB -0.864 30.924 31.823 -0.059 0.000 0.651 18 V HN 0.149 nan 8.190 nan 0.000 0.450 19 R N -1.142 119.389 120.500 0.051 0.000 2.148 19 R HA -0.141 4.202 4.340 0.004 0.000 0.227 19 R C 2.360 178.701 176.300 0.068 0.000 1.103 19 R CA 1.470 57.613 56.100 0.072 0.000 0.983 19 R CB -0.768 29.583 30.300 0.086 0.000 0.874 19 R HN 0.565 nan 8.270 nan 0.000 0.451 20 C N 0.662 120.009 119.300 0.079 0.000 2.446 20 C HA -0.002 4.460 4.460 0.004 0.000 0.277 20 C C 2.525 177.501 174.990 -0.024 0.000 1.275 20 C CA 0.676 59.738 59.018 0.073 0.000 1.727 20 C CB -0.589 27.244 27.740 0.153 0.000 2.010 20 C HN 0.462 nan 8.230 nan 0.000 0.486 21 M N 0.071 119.549 119.600 -0.203 0.000 2.159 21 M HA -0.106 4.377 4.480 0.004 0.000 0.263 21 M C 2.059 178.288 176.300 -0.118 0.000 1.063 21 M CA 1.679 56.691 55.300 -0.479 0.000 1.110 21 M CB -0.389 31.374 32.600 -1.396 0.000 1.374 21 M HN 0.398 nan 8.290 nan 0.000 0.411 22 L N -0.310 120.978 121.223 0.109 0.000 2.017 22 L HA -0.187 4.156 4.340 0.004 0.000 0.208 22 L C 2.839 179.844 176.870 0.225 0.000 1.073 22 L CA 1.336 56.372 54.840 0.327 0.000 0.745 22 L CB -0.895 41.297 42.059 0.221 0.000 0.894 22 L HN 0.289 nan 8.230 nan 0.000 0.432 23 A N -0.016 122.878 122.820 0.123 0.000 1.883 23 A HA -0.213 4.109 4.320 0.004 0.000 0.217 23 A C 2.531 180.166 177.584 0.085 0.000 1.186 23 A CA 1.898 53.988 52.037 0.089 0.000 0.624 23 A CB -0.847 18.190 19.000 0.062 0.000 0.822 23 A HN 0.415 nan 8.150 nan 0.000 0.444 24 A N -1.590 121.278 122.820 0.081 0.000 1.908 24 A HA -0.147 4.176 4.320 0.004 0.000 0.218 24 A C 2.189 179.844 177.584 0.118 0.000 1.181 24 A CA 1.800 53.879 52.037 0.070 0.000 0.627 24 A CB -0.831 18.196 19.000 0.045 0.000 0.818 24 A HN 0.768 nan 8.150 nan 0.000 0.445 25 Y N 0.198 120.554 120.300 0.093 0.000 2.163 25 Y HA -0.109 4.443 4.550 0.004 0.000 0.288 25 Y C 2.010 177.953 175.900 0.072 0.000 1.136 25 Y CA 1.663 59.840 58.100 0.128 0.000 1.147 25 Y CB -0.232 38.391 38.460 0.272 0.000 0.987 25 Y HN 0.249 nan 8.280 nan 0.000 0.509 26 I N -0.201 120.433 120.570 0.107 0.000 2.226 26 I HA -0.305 3.868 4.170 0.004 0.000 0.245 26 I C 2.294 178.361 176.117 -0.083 0.000 1.100 26 I CA 2.081 63.374 61.300 -0.012 0.000 1.374 26 I CB -0.519 37.522 38.000 0.068 0.000 1.057 26 I HN 0.402 nan 8.210 nan 0.000 0.413 27 T N -2.638 111.891 114.554 -0.042 0.000 3.065 27 T HA 0.232 4.584 4.350 0.004 0.000 0.252 27 T C 1.648 176.310 174.700 -0.063 0.000 1.099 27 T CA 0.438 62.511 62.100 -0.045 0.000 1.063 27 T CB 0.360 69.218 68.868 -0.017 0.000 0.948 27 T HN 0.495 nan 8.240 nan 0.000 0.506 28 G N 1.459 110.210 108.800 -0.081 0.000 2.180 28 G HA2 -0.279 3.683 3.960 0.004 0.000 0.263 28 G HA3 -0.279 3.683 3.960 0.004 0.000 0.263 28 G C -0.081 174.799 174.900 -0.034 0.000 0.989 28 G CA 0.603 45.660 45.100 -0.072 0.000 0.692 28 G HN 0.685 nan 8.290 nan 0.000 0.526 29 K N -0.129 120.258 120.400 -0.022 0.000 2.318 29 K HA 0.715 5.037 4.320 0.004 0.000 0.249 29 K C 0.288 176.884 176.600 -0.008 0.000 0.942 29 K CA -0.308 55.970 56.287 -0.016 0.000 0.808 29 K CB 1.980 34.469 32.500 -0.018 0.000 1.189 29 K HN 0.444 nan 8.250 nan 0.000 0.428 30 A N 3.739 126.552 122.820 -0.011 0.000 2.451 30 A HA 0.256 4.578 4.320 0.004 0.000 0.266 30 A C -2.256 175.313 177.584 -0.026 0.000 1.119 30 A CA -1.032 50.996 52.037 -0.015 0.000 0.786 30 A CB -0.580 18.409 19.000 -0.019 0.000 1.061 30 A HN 0.348 nan 8.150 nan 0.000 0.503 31 P HA 0.078 nan 4.420 nan 0.000 0.266 31 P C 0.312 177.564 177.300 -0.080 0.000 1.195 31 P CA 0.092 63.166 63.100 -0.042 0.000 0.768 31 P CB 0.651 32.332 31.700 -0.032 0.000 0.838 32 Q N 1.076 120.822 119.800 -0.091 0.000 2.431 32 Q HA 0.159 4.501 4.340 0.004 0.000 0.244 32 Q C 0.625 176.518 176.000 -0.179 0.000 0.880 32 Q CA 0.692 56.425 55.803 -0.116 0.000 0.954 32 Q CB 0.383 29.073 28.738 -0.080 0.000 1.105 32 Q HN 0.452 nan 8.270 nan 0.000 0.558 33 V N -4.378 115.436 119.914 -0.167 0.000 3.160 33 V HA 0.399 4.522 4.120 0.004 0.000 0.310 33 V C 0.268 176.264 176.094 -0.163 0.000 1.181 33 V CA -1.110 61.056 62.300 -0.223 0.000 1.047 33 V CB 0.906 32.673 31.823 -0.093 0.000 1.068 33 V HN 0.210 nan 8.190 nan 0.000 0.441 34 W N -0.200 121.080 121.300 -0.034 0.000 2.325 34 W HA -0.112 4.551 4.660 0.005 0.000 0.299 34 W C 2.265 178.762 176.519 -0.036 0.000 1.215 34 W CA 1.563 58.878 57.345 -0.051 0.000 1.244 34 W CB -0.332 29.081 29.460 -0.079 0.000 1.140 34 W HN 0.690 nan 8.180 nan 0.000 0.523 35 N N 0.354 119.166 118.700 0.188 0.000 2.223 35 N HA -0.152 4.590 4.740 0.004 0.000 0.185 35 N C 0.985 176.538 175.510 0.072 0.000 1.016 35 N CA 1.574 54.691 53.050 0.110 0.000 0.863 35 N CB -0.702 37.831 38.487 0.075 0.000 0.983 35 N HN 0.197 nan 8.380 nan 0.000 0.429 36 D N 0.715 121.144 120.400 0.048 0.000 2.178 36 D HA -0.059 4.583 4.640 0.004 0.000 0.201 36 D C 2.033 178.361 176.300 0.047 0.000 0.980 36 D CA 0.514 54.531 54.000 0.028 0.000 0.842 36 D CB -0.051 40.748 40.800 -0.002 0.000 0.948 36 D HN 0.348 nan 8.370 nan 0.000 0.472 37 I N 1.001 121.620 120.570 0.081 0.000 2.233 37 I HA -0.190 3.982 4.170 0.004 0.000 0.243 37 I C 1.723 177.890 176.117 0.084 0.000 1.093 37 I CA 0.889 62.249 61.300 0.099 0.000 1.380 37 I CB -0.095 38.008 38.000 0.172 0.000 1.067 37 I HN -0.188 nan 8.210 nan 0.000 0.413 38 D N 1.299 121.752 120.400 0.089 0.000 2.218 38 D HA -0.115 4.528 4.640 0.004 0.000 0.204 38 D C 2.157 178.483 176.300 0.042 0.000 0.976 38 D CA 1.230 55.266 54.000 0.059 0.000 0.853 38 D CB -0.078 40.758 40.800 0.061 0.000 0.939 38 D HN 0.326 nan 8.370 nan 0.000 0.481 39 A N 0.629 123.474 122.820 0.041 0.000 2.121 39 A HA -0.127 4.196 4.320 0.004 0.000 0.218 39 A C 1.692 179.287 177.584 0.019 0.000 1.154 39 A CA 1.125 53.178 52.037 0.027 0.000 0.679 39 A CB 0.035 19.048 19.000 0.022 0.000 0.795 39 A HN -0.002 nan 8.150 nan 0.000 0.458 40 E N -0.365 119.851 120.200 0.025 0.000 2.526 40 E HA 0.113 4.465 4.350 0.004 0.000 0.208 40 E C -0.196 176.411 176.600 0.013 0.000 0.997 40 E CA 0.729 57.142 56.400 0.021 0.000 0.961 40 E CB 0.385 30.107 29.700 0.037 0.000 1.030 40 E HN 0.586 nan 8.360 nan 0.000 0.483 41 S N -0.013 115.694 115.700 0.011 0.000 2.543 41 S HA 0.535 5.008 4.470 0.004 0.000 0.271 41 S C -0.276 174.316 174.600 -0.012 0.000 1.148 41 S CA -0.908 57.287 58.200 -0.009 0.000 0.914 41 S CB 1.325 64.525 63.200 -0.001 0.000 1.096 41 S HN 0.007 nan 8.310 nan 0.000 0.471 42 L N 2.009 123.211 121.223 -0.034 0.000 2.453 42 L HA 0.488 4.831 4.340 0.004 0.000 0.261 42 L C 0.212 177.072 176.870 -0.018 0.000 1.179 42 L CA -0.355 54.471 54.840 -0.023 0.000 0.813 42 L CB 0.802 42.836 42.059 -0.043 0.000 1.110 42 L HN 0.742 nan 8.230 nan 0.000 0.466 43 T N 2.359 116.911 114.554 -0.004 0.000 2.809 43 T HA 0.182 4.535 4.350 0.004 0.000 0.296 43 T C 0.720 175.426 174.700 0.011 0.000 1.015 43 T CA -0.494 61.598 62.100 -0.014 0.000 0.954 43 T CB 1.554 70.400 68.868 -0.036 0.000 0.950 43 T HN 0.413 nan 8.240 nan 0.000 0.450 44 L N 4.174 125.427 121.223 0.050 0.000 1.990 44 L HA -0.098 4.245 4.340 0.004 0.000 0.213 44 L C 2.110 179.004 176.870 0.041 0.000 1.072 44 L CA 2.141 57.037 54.840 0.094 0.000 0.755 44 L CB -0.428 41.747 42.059 0.193 0.000 0.889 44 L HN 0.584 nan 8.230 nan 0.000 0.432 45 E N -0.191 120.012 120.200 0.005 0.000 2.110 45 E HA -0.135 4.217 4.350 0.004 0.000 0.193 45 E C 2.209 178.759 176.600 -0.085 0.000 0.988 45 E CA 1.360 57.746 56.400 -0.025 0.000 0.804 45 E CB -0.520 29.167 29.700 -0.022 0.000 0.745 45 E HN 0.646 nan 8.360 nan 0.000 0.458 46 A N 0.617 123.385 122.820 -0.087 0.000 1.877 46 A HA -0.209 4.113 4.320 0.004 0.000 0.216 46 A C 2.175 179.639 177.584 -0.201 0.000 1.186 46 A CA 1.642 53.587 52.037 -0.153 0.000 0.620 46 A CB -0.490 18.476 19.000 -0.057 0.000 0.822 46 A HN 0.168 nan 8.150 nan 0.000 0.443 47 M N -0.540 119.036 119.600 -0.041 0.000 2.086 47 M HA -0.115 4.367 4.480 0.004 0.000 0.261 47 M C 2.110 178.404 176.300 -0.011 0.000 1.067 47 M CA 1.402 56.729 55.300 0.045 0.000 1.116 47 M CB -0.582 32.068 32.600 0.084 0.000 1.348 47 M HN 0.355 nan 8.290 nan 0.000 0.407 48 L N -0.515 120.690 121.223 -0.031 0.000 2.127 48 L HA -0.227 4.116 4.340 0.004 0.000 0.211 48 L C 2.618 179.426 176.870 -0.103 0.000 1.089 48 L CA 1.212 56.040 54.840 -0.021 0.000 0.757 48 L CB -0.726 41.334 42.059 0.002 0.000 0.899 48 L HN 0.341 nan 8.230 nan 0.000 0.434 49 R N -0.110 120.220 120.500 -0.282 0.000 2.200 49 R HA -0.180 4.163 4.340 0.004 0.000 0.234 49 R C 1.181 177.242 176.300 -0.397 0.000 1.127 49 R CA 1.461 57.302 56.100 -0.433 0.000 0.989 49 R CB 0.040 29.913 30.300 -0.711 0.000 0.869 49 R HN 0.249 nan 8.270 nan 0.000 0.459 50 F N -1.318 118.649 119.950 0.028 0.000 2.661 50 F HA 0.385 4.915 4.527 0.004 0.000 0.306 50 F C 1.280 177.099 175.800 0.031 0.000 1.094 50 F CA 0.002 58.017 58.000 0.026 0.000 1.254 50 F CB 0.853 39.867 39.000 0.023 0.000 1.040 50 F HN 0.127 nan 8.300 nan 0.000 0.562 51 G N 0.641 109.529 108.800 0.147 0.000 2.143 51 G HA2 -0.273 3.690 3.960 0.004 0.000 0.248 51 G HA3 -0.273 3.690 3.960 0.004 0.000 0.248 51 G C -0.131 174.845 174.900 0.127 0.000 0.991 51 G CA 0.267 45.436 45.100 0.115 0.000 0.689 51 G HN 0.329 nan 8.290 nan 0.000 0.522 52 D N -0.245 120.246 120.400 0.152 0.000 2.294 52 D HA 0.755 5.398 4.640 0.004 0.000 0.250 52 D C 0.487 176.868 176.300 0.136 0.000 1.058 52 D CA -0.229 53.858 54.000 0.145 0.000 0.950 52 D CB 0.968 41.875 40.800 0.179 0.000 1.158 52 D HN 0.231 nan 8.370 nan 0.000 0.453 53 L N 1.983 123.291 121.223 0.142 0.000 2.445 53 L HA 0.401 4.744 4.340 0.004 0.000 0.262 53 L C -2.305 174.666 176.870 0.168 0.000 0.974 53 L CA -1.937 53.019 54.840 0.193 0.000 0.822 53 L CB 2.357 44.558 42.059 0.236 0.000 1.339 53 L HN 0.246 nan 8.230 nan 0.000 0.409 54 P HA 0.123 nan 4.420 nan 0.000 0.269 54 P C -2.482 174.926 177.300 0.180 0.000 1.209 54 P CA -0.865 62.255 63.100 0.034 0.000 0.776 54 P CB -0.242 31.311 31.700 -0.244 0.000 0.876 55 P HA -0.030 nan 4.420 nan 0.000 0.265 55 P C -0.046 177.395 177.300 0.235 0.000 1.193 55 P CA 0.282 63.461 63.100 0.131 0.000 0.765 55 P CB 0.586 32.318 31.700 0.054 0.000 0.823 56 A N 2.635 125.578 122.820 0.204 0.000 2.178 56 A HA 0.031 4.353 4.320 0.004 0.000 0.211 56 A C 0.825 178.479 177.584 0.117 0.000 1.157 56 A CA 0.588 52.733 52.037 0.179 0.000 0.780 56 A CB -0.006 19.005 19.000 0.018 0.000 0.828 56 A HN 0.498 nan 8.150 nan 0.000 0.476 57 E N 1.095 121.344 120.200 0.082 0.000 3.935 57 E HA 0.257 4.610 4.350 0.004 0.000 0.226 57 E C -3.014 173.606 176.600 0.034 0.000 1.220 57 E CA -1.454 54.977 56.400 0.052 0.000 1.226 57 E CB 0.680 30.401 29.700 0.035 0.000 1.237 57 E HN 0.568 nan 8.360 nan 0.000 0.417 58 P HA 0.257 nan 4.420 nan 0.000 0.271 58 P C 0.247 177.542 177.300 -0.008 0.000 1.218 58 P CA -0.265 62.834 63.100 -0.000 0.000 0.780 58 P CB 0.749 32.431 31.700 -0.029 0.000 0.901 59 M N 0.854 120.447 119.600 -0.011 0.000 2.637 59 M HA 0.169 4.652 4.480 0.004 0.000 0.286 59 M C 0.578 176.865 176.300 -0.022 0.000 1.246 59 M CA 0.248 55.540 55.300 -0.013 0.000 0.978 59 M CB -1.076 31.520 32.600 -0.008 0.000 1.417 59 M HN 0.516 nan 8.290 nan 0.000 0.487 60 E N -0.847 119.333 120.200 -0.032 0.000 2.416 60 E HA 0.522 4.875 4.350 0.004 0.000 0.280 60 E C -3.116 173.447 176.600 -0.061 0.000 1.055 60 E CA -2.033 54.342 56.400 -0.041 0.000 0.825 60 E CB 1.214 30.892 29.700 -0.037 0.000 1.312 60 E HN -0.161 nan 8.360 nan 0.000 0.452 61 P HA 0.137 nan 4.420 nan 0.000 0.271 61 P C -0.836 176.400 177.300 -0.106 0.000 1.220 61 P CA -0.270 62.773 63.100 -0.095 0.000 0.768 61 P CB 0.723 32.373 31.700 -0.084 0.000 0.848 62 V N 5.217 125.039 119.914 -0.154 0.000 2.443 62 V HA 0.273 4.395 4.120 0.004 0.000 0.293 62 V C 0.093 176.046 176.094 -0.235 0.000 1.021 62 V CA -0.592 61.605 62.300 -0.173 0.000 0.848 62 V CB 1.533 33.243 31.823 -0.188 0.000 0.998 62 V HN 0.376 nan 8.190 nan 0.000 0.424 63 L N 5.579 126.698 121.223 -0.173 0.000 2.281 63 L HA 0.608 4.950 4.340 0.004 0.000 0.285 63 L C -0.626 176.131 176.870 -0.189 0.000 1.074 63 L CA -0.386 54.354 54.840 -0.167 0.000 0.817 63 L CB 1.409 43.422 42.059 -0.077 0.000 1.168 63 L HN 0.389 nan 8.230 nan 0.000 0.434 64 V N 3.744 123.506 119.914 -0.253 0.000 2.525 64 V HA 0.300 4.423 4.120 0.004 0.000 0.299 64 V C -0.074 176.026 176.094 0.011 0.000 1.034 64 V CA -0.943 61.249 62.300 -0.181 0.000 0.863 64 V CB 1.839 33.423 31.823 -0.399 0.000 0.999 64 V HN 0.664 nan 8.190 nan 0.000 0.423 65 K N 2.668 123.077 120.400 0.015 0.000 2.174 65 K HA 0.677 4.999 4.320 0.004 0.000 0.275 65 K C -0.566 176.036 176.600 0.003 0.000 1.015 65 K CA 0.032 56.312 56.287 -0.012 0.000 0.933 65 K CB 1.551 34.005 32.500 -0.077 0.000 1.025 65 K HN 0.784 nan 8.250 nan 0.000 0.463 66 T N 1.611 116.114 114.554 -0.085 0.000 2.853 66 T HA 0.275 4.628 4.350 0.004 0.000 0.311 66 T C -0.410 174.150 174.700 -0.234 0.000 1.307 66 T CA -0.701 61.324 62.100 -0.126 0.000 1.019 66 T CB 0.953 69.865 68.868 0.073 0.000 1.264 66 T HN 0.741 nan 8.240 nan 0.000 0.497 67 H N 2.188 121.289 119.070 0.051 0.000 2.705 67 H HA 0.391 4.950 4.556 0.004 0.000 0.269 67 H C 0.595 176.030 175.328 0.178 0.000 0.998 67 H CA -0.026 56.059 56.048 0.062 0.000 1.193 67 H CB 0.207 29.957 29.762 -0.019 0.000 1.485 67 H HN 0.329 nan 8.280 nan 0.000 0.521 68 L N 1.742 123.135 121.223 0.283 0.000 2.483 68 L HA 0.014 4.357 4.340 0.004 0.000 0.276 68 L C 0.867 178.003 176.870 0.444 0.000 1.213 68 L CA 0.175 55.179 54.840 0.273 0.000 0.843 68 L CB 0.685 42.844 42.059 0.167 0.000 1.107 68 L HN -0.107 nan 8.230 nan 0.000 0.487 69 K N 1.466 122.023 120.400 0.261 0.000 2.527 69 K HA -0.017 4.306 4.320 0.004 0.000 0.278 69 K C 0.965 177.422 176.600 -0.238 0.000 0.981 69 K CA 0.255 56.596 56.287 0.090 0.000 1.009 69 K CB 0.611 33.112 32.500 0.003 0.000 0.895 69 K HN 0.766 nan 8.250 nan 0.000 0.493 70 A N 2.644 124.918 122.820 -0.910 0.000 2.125 70 A HA -0.141 4.181 4.320 0.004 0.000 0.219 70 A C 1.079 178.269 177.584 -0.656 0.000 1.156 70 A CA 1.738 52.986 52.037 -1.315 0.000 0.671 70 A CB -0.288 17.624 19.000 -1.814 0.000 0.794 70 A HN 0.849 nan 8.150 nan 0.000 0.459 71 D N -0.100 120.042 120.400 -0.430 0.000 2.342 71 D HA 0.122 4.765 4.640 0.004 0.000 0.221 71 D C 0.556 176.750 176.300 -0.176 0.000 1.101 71 D CA 0.261 54.085 54.000 -0.293 0.000 0.837 71 D CB -1.180 39.475 40.800 -0.241 0.000 0.938 71 D HN 0.296 nan 8.370 nan 0.000 0.508 72 V N -2.566 117.264 119.914 -0.141 0.000 2.843 72 V HA 0.174 4.296 4.120 0.004 0.000 0.305 72 V C -1.349 174.717 176.094 -0.048 0.000 1.065 72 V CA -1.157 61.104 62.300 -0.064 0.000 1.116 72 V CB 0.627 32.438 31.823 -0.019 0.000 0.968 72 V HN -0.230 nan 8.190 nan 0.000 0.487 73 P HA -0.082 nan 4.420 nan 0.000 0.218 73 P C 1.722 179.035 177.300 0.022 0.000 1.148 73 P CA 0.989 64.080 63.100 -0.014 0.000 0.822 73 P CB 0.051 31.746 31.700 -0.008 0.000 0.784 74 V N -0.901 119.047 119.914 0.057 0.000 2.392 74 V HA -0.221 3.902 4.120 0.004 0.000 0.249 74 V C 2.227 178.459 176.094 0.230 0.000 1.059 74 V CA 1.601 63.981 62.300 0.133 0.000 1.051 74 V CB -1.034 30.885 31.823 0.160 0.000 0.658 74 V HN 0.057 nan 8.190 nan 0.000 0.455 75 L N 0.778 122.098 121.223 0.162 0.000 2.217 75 L HA 0.047 4.390 4.340 0.004 0.000 0.211 75 L C 2.490 179.507 176.870 0.245 0.000 1.107 75 L CA 1.907 56.888 54.840 0.235 0.000 0.783 75 L CB -1.416 40.621 42.059 -0.036 0.000 0.919 75 L HN 0.346 nan 8.230 nan 0.000 0.442 76 G N -0.842 107.995 108.800 0.061 0.000 2.498 76 G HA2 -0.190 3.773 3.960 0.004 0.000 0.219 76 G HA3 -0.190 3.773 3.960 0.004 0.000 0.219 76 G C 1.528 176.429 174.900 0.003 0.000 1.119 76 G CA 0.397 45.496 45.100 -0.002 0.000 0.766 76 G HN 0.392 nan 8.290 nan 0.000 0.552 77 L N -1.178 120.014 121.223 -0.051 0.000 2.376 77 L HA 0.071 4.413 4.340 0.004 0.000 0.219 77 L C 1.287 177.891 176.870 -0.443 0.000 1.133 77 L CA 0.489 55.143 54.840 -0.310 0.000 0.816 77 L CB -0.113 41.632 42.059 -0.523 0.000 0.933 77 L HN 0.202 nan 8.230 nan 0.000 0.449 78 Y N -0.954 119.514 120.300 0.279 0.000 2.681 78 Y HA 0.289 4.841 4.550 0.004 0.000 0.267 78 Y C 2.053 178.229 175.900 0.459 0.000 1.166 78 Y CA -0.264 58.064 58.100 0.379 0.000 1.209 78 Y CB -0.254 38.560 38.460 0.590 0.000 1.161 78 Y HN -0.029 nan 8.280 nan 0.000 0.534 79 G N 0.418 109.441 108.800 0.371 0.000 2.476 79 G HA2 -0.230 3.733 3.960 0.004 0.000 0.218 79 G HA3 -0.230 3.733 3.960 0.004 0.000 0.218 79 G C 1.625 176.729 174.900 0.340 0.000 1.164 79 G CA 1.248 46.530 45.100 0.302 0.000 0.768 79 G HN 0.273 nan 8.290 nan 0.000 0.560 80 E N 0.239 120.577 120.200 0.231 0.000 2.216 80 E HA 0.177 4.530 4.350 0.004 0.000 0.192 80 E C 2.689 179.399 176.600 0.183 0.000 0.973 80 E CA 0.635 57.140 56.400 0.175 0.000 0.851 80 E CB -0.061 29.700 29.700 0.102 0.000 0.804 80 E HN 0.362 nan 8.360 nan 0.000 0.477 81 A N 1.183 124.134 122.820 0.219 0.000 2.206 81 A HA 0.011 4.334 4.320 0.004 0.000 0.211 81 A C 1.156 178.831 177.584 0.152 0.000 1.158 81 A CA 0.439 52.586 52.037 0.184 0.000 0.761 81 A CB -0.264 18.880 19.000 0.239 0.000 0.801 81 A HN -0.002 nan 8.150 nan 0.000 0.473 82 T N 0.399 115.086 114.554 0.221 0.000 2.794 82 T HA 0.459 4.812 4.350 0.004 0.000 0.296 82 T C 1.128 175.859 174.700 0.051 0.000 0.949 82 T CA 0.333 62.494 62.100 0.100 0.000 1.101 82 T CB 1.510 70.427 68.868 0.082 0.000 0.905 82 T HN 0.341 nan 8.240 nan 0.000 0.516 83 A N 3.876 126.668 122.820 -0.045 0.000 2.055 83 A HA 0.314 4.637 4.320 0.004 0.000 0.205 83 A C 0.692 178.234 177.584 -0.070 0.000 1.235 83 A CA 0.366 52.374 52.037 -0.048 0.000 0.822 83 A CB 0.454 19.399 19.000 -0.090 0.000 0.903 83 A HN 0.527 nan 8.150 nan 0.000 0.473 84 K N -0.044 120.304 120.400 -0.087 0.000 2.498 84 K HA 0.582 4.904 4.320 0.004 0.000 0.254 84 K C -1.789 174.910 176.600 0.164 0.000 0.933 84 K CA -0.392 55.869 56.287 -0.044 0.000 0.806 84 K CB 2.319 34.648 32.500 -0.286 0.000 1.301 84 K HN -0.079 nan 8.250 nan 0.000 0.432 85 V N 3.212 123.355 119.914 0.383 0.000 2.378 85 V HA 0.313 4.436 4.120 0.004 0.000 0.288 85 V C -0.722 175.632 176.094 0.433 0.000 1.016 85 V CA -0.941 61.608 62.300 0.416 0.000 0.840 85 V CB 1.461 33.554 31.823 0.450 0.000 0.994 85 V HN 0.565 nan 8.190 nan 0.000 0.431 86 L N 6.412 127.825 121.223 0.318 0.000 2.280 86 L HA 0.563 4.906 4.340 0.004 0.000 0.287 86 L C -1.172 175.748 176.870 0.084 0.000 1.023 86 L CA -0.194 54.743 54.840 0.163 0.000 0.819 86 L CB 0.931 43.090 42.059 0.166 0.000 1.212 86 L HN 0.616 nan 8.230 nan 0.000 0.420 87 Y N 5.687 125.945 120.300 -0.069 0.000 2.334 87 Y HA 0.591 5.143 4.550 0.004 0.000 0.336 87 Y C -1.105 174.751 175.900 -0.074 0.000 0.960 87 Y CA -0.852 57.185 58.100 -0.104 0.000 1.164 87 Y CB 1.126 39.563 38.460 -0.038 0.000 1.155 87 Y HN 0.553 nan 8.280 nan 0.000 0.478 88 L N 7.651 128.543 121.223 -0.553 0.000 2.275 88 L HA 0.628 4.971 4.340 0.004 0.000 0.288 88 L C -0.490 176.109 176.870 -0.452 0.000 1.046 88 L CA -1.125 53.516 54.840 -0.332 0.000 0.805 88 L CB 0.976 42.944 42.059 -0.151 0.000 1.193 88 L HN 0.475 nan 8.230 nan 0.000 0.426 89 V N 1.352 121.151 119.914 -0.191 0.000 2.815 89 V HA 0.768 4.890 4.120 0.004 0.000 0.314 89 V C -0.506 175.683 176.094 0.159 0.000 1.064 89 V CA -0.845 61.432 62.300 -0.038 0.000 0.952 89 V CB 2.043 33.780 31.823 -0.143 0.000 1.020 89 V HN 0.908 nan 8.190 nan 0.000 0.439 90 R N 1.903 122.499 120.500 0.160 0.000 2.707 90 R HA 0.377 4.720 4.340 0.004 0.000 0.272 90 R C -0.782 175.212 176.300 -0.509 0.000 1.011 90 R CA -0.792 55.305 56.100 -0.005 0.000 0.893 90 R CB 1.745 31.962 30.300 -0.139 0.000 1.233 90 R HN 0.939 nan 8.270 nan 0.000 0.464 91 N N 3.178 121.315 118.700 -0.938 0.000 2.315 91 N HA -0.036 4.706 4.740 0.004 0.000 0.270 91 N C -1.883 173.222 175.510 -0.676 0.000 1.329 91 N CA -0.750 51.560 53.050 -1.234 0.000 0.860 91 N CB 1.184 39.306 38.487 -0.610 0.000 1.095 91 N HN 0.375 nan 8.380 nan 0.000 0.487 92 P HA -0.105 nan 4.420 nan 0.000 0.219 92 P C 1.015 178.117 177.300 -0.331 0.000 1.146 92 P CA 1.245 64.099 63.100 -0.411 0.000 0.808 92 P CB 0.258 31.817 31.700 -0.235 0.000 0.779 93 R N -0.395 119.883 120.500 -0.371 0.000 2.091 93 R HA -0.140 4.202 4.340 0.004 0.000 0.238 93 R C 1.703 177.761 176.300 -0.403 0.000 1.136 93 R CA 1.669 57.455 56.100 -0.523 0.000 0.959 93 R CB -0.692 29.327 30.300 -0.468 0.000 0.856 93 R HN 0.296 nan 8.270 nan 0.000 0.437 94 D N -0.023 120.178 120.400 -0.331 0.000 2.183 94 D HA -0.056 4.586 4.640 0.004 0.000 0.205 94 D C 1.960 178.101 176.300 -0.265 0.000 0.962 94 D CA 0.948 54.791 54.000 -0.261 0.000 0.849 94 D CB -0.030 40.646 40.800 -0.207 0.000 0.978 94 D HN 0.224 nan 8.370 nan 0.000 0.488 95 M N 0.609 120.047 119.600 -0.270 0.000 2.117 95 M HA -0.110 4.372 4.480 0.004 0.000 0.262 95 M C 2.410 178.614 176.300 -0.161 0.000 1.065 95 M CA 0.943 56.142 55.300 -0.168 0.000 1.114 95 M CB -0.228 32.353 32.600 -0.032 0.000 1.361 95 M HN 0.016 nan 8.290 nan 0.000 0.408 96 L N 0.729 121.693 121.223 -0.433 0.000 1.989 96 L HA -0.254 4.089 4.340 0.004 0.000 0.211 96 L C 2.257 179.032 176.870 -0.158 0.000 1.071 96 L CA 1.608 56.093 54.840 -0.592 0.000 0.749 96 L CB -0.233 41.175 42.059 -1.085 0.000 0.890 96 L HN 0.286 nan 8.230 nan 0.000 0.431 97 L N -1.012 120.089 121.223 -0.203 0.000 2.141 97 L HA -0.194 4.149 4.340 0.004 0.000 0.209 97 L C 2.786 179.563 176.870 -0.155 0.000 1.094 97 L CA 1.209 55.973 54.840 -0.127 0.000 0.763 97 L CB -0.531 41.471 42.059 -0.095 0.000 0.908 97 L HN 0.334 nan 8.230 nan 0.000 0.437 98 S N -0.627 114.969 115.700 -0.173 0.000 2.345 98 S HA -0.184 4.289 4.470 0.004 0.000 0.220 98 S C 2.251 176.739 174.600 -0.187 0.000 1.031 98 S CA 1.767 59.849 58.200 -0.198 0.000 0.996 98 S CB -0.075 62.986 63.200 -0.232 0.000 0.882 98 S HN 0.376 nan 8.310 nan 0.000 0.445 99 S N 1.224 116.861 115.700 -0.106 0.000 2.374 99 S HA -0.154 4.319 4.470 0.004 0.000 0.227 99 S C 1.864 176.306 174.600 -0.265 0.000 1.037 99 S CA 1.746 59.926 58.200 -0.033 0.000 1.024 99 S CB -0.467 62.910 63.200 0.295 0.000 0.861 99 S HN 0.598 nan 8.310 nan 0.000 0.456 100 M N 1.075 120.373 119.600 -0.503 0.000 2.080 100 M HA -0.170 4.313 4.480 0.004 0.000 0.260 100 M C 2.307 178.315 176.300 -0.486 0.000 1.068 100 M CA 1.581 56.295 55.300 -0.976 0.000 1.109 100 M CB -0.154 32.026 32.600 -0.700 0.000 1.342 100 M HN 0.183 nan 8.290 nan 0.000 0.405 101 R N -0.101 120.224 120.500 -0.293 0.000 2.091 101 R HA -0.173 4.169 4.340 0.004 0.000 0.238 101 R C 1.867 178.062 176.300 -0.175 0.000 1.136 101 R CA 1.833 57.813 56.100 -0.200 0.000 0.959 101 R CB -0.098 30.101 30.300 -0.169 0.000 0.856 101 R HN 0.347 nan 8.270 nan 0.000 0.437 102 M N 0.009 119.499 119.600 -0.182 0.000 2.374 102 M HA 0.009 4.491 4.480 0.004 0.000 0.264 102 M C 1.879 178.117 176.300 -0.103 0.000 1.067 102 M CA 0.935 56.159 55.300 -0.126 0.000 1.103 102 M CB -0.673 31.852 32.600 -0.125 0.000 1.402 102 M HN 0.253 nan 8.290 nan 0.000 0.444 103 A N -0.863 121.864 122.820 -0.156 0.000 2.278 103 A HA 0.249 4.571 4.320 0.004 0.000 0.212 103 A C 1.182 178.714 177.584 -0.085 0.000 1.213 103 A CA 0.423 52.398 52.037 -0.104 0.000 0.840 103 A CB -0.321 18.606 19.000 -0.122 0.000 0.866 103 A HN 0.454 nan 8.150 nan 0.000 0.489 104 S N -1.645 113.997 115.700 -0.096 0.000 3.586 104 S HA -0.150 4.322 4.470 0.004 0.000 0.309 104 S C 0.002 174.560 174.600 -0.070 0.000 1.195 104 S CA 0.944 59.105 58.200 -0.065 0.000 0.895 104 S CB -1.937 61.245 63.200 -0.030 0.000 0.983 104 S HN 0.595 nan 8.310 nan 0.000 0.563 105 I N 2.079 122.575 120.570 -0.123 0.000 2.307 105 I HA 0.313 4.486 4.170 0.004 0.000 0.289 105 I C 0.577 176.639 176.117 -0.091 0.000 1.021 105 I CA -0.067 61.171 61.300 -0.104 0.000 1.224 105 I CB 1.543 39.448 38.000 -0.158 0.000 1.376 105 I HN 0.258 nan 8.210 nan 0.000 0.470 106 S N 5.857 121.529 115.700 -0.047 0.000 2.565 106 S HA 0.267 4.740 4.470 0.004 0.000 0.274 106 S C 1.317 175.920 174.600 0.006 0.000 1.309 106 S CA -0.581 57.600 58.200 -0.031 0.000 1.043 106 S CB 0.817 64.003 63.200 -0.023 0.000 0.939 106 S HN 0.641 nan 8.310 nan 0.000 0.504 107 R N 2.147 122.666 120.500 0.031 0.000 2.293 107 R HA -0.050 4.292 4.340 0.004 0.000 0.219 107 R C 0.523 176.883 176.300 0.100 0.000 1.091 107 R CA 1.092 57.275 56.100 0.139 0.000 1.004 107 R CB -0.254 30.128 30.300 0.137 0.000 0.865 107 R HN 0.635 nan 8.270 nan 0.000 0.469 108 D N 0.670 121.093 120.400 0.038 0.000 2.234 108 D HA -0.085 4.558 4.640 0.004 0.000 0.205 108 D C 0.294 176.609 176.300 0.024 0.000 0.962 108 D CA 0.870 54.886 54.000 0.026 0.000 0.855 108 D CB -0.092 40.711 40.800 0.005 0.000 0.951 108 D HN 0.045 nan 8.370 nan 0.000 0.500 109 D N 1.126 121.539 120.400 0.021 0.000 2.470 109 D HA 0.023 4.665 4.640 0.004 0.000 0.226 109 D C 1.401 177.713 176.300 0.020 0.000 1.196 109 D CA -0.160 53.850 54.000 0.017 0.000 0.979 109 D CB 0.921 41.728 40.800 0.011 0.000 1.059 109 D HN -0.211 nan 8.370 nan 0.000 0.515 110 V N 3.593 123.517 119.914 0.017 0.000 2.287 110 V HA -0.243 3.880 4.120 0.004 0.000 0.248 110 V C 2.366 178.460 176.094 0.000 0.000 1.053 110 V CA 1.997 64.301 62.300 0.008 0.000 1.027 110 V CB -0.463 31.362 31.823 0.003 0.000 0.646 110 V HN 0.565 nan 8.190 nan 0.000 0.447 111 E N 0.352 120.554 120.200 0.004 0.000 2.031 111 E HA -0.246 4.106 4.350 0.004 0.000 0.193 111 E C 2.273 178.883 176.600 0.017 0.000 0.994 111 E CA 1.567 57.970 56.400 0.004 0.000 0.800 111 E CB -0.121 29.582 29.700 0.005 0.000 0.752 111 E HN 0.544 nan 8.360 nan 0.000 0.447 112 K N 0.127 120.545 120.400 0.030 0.000 2.057 112 K HA -0.115 4.208 4.320 0.004 0.000 0.207 112 K C 2.483 179.134 176.600 0.084 0.000 1.049 112 K CA 1.480 57.801 56.287 0.057 0.000 0.931 112 K CB -0.116 32.414 32.500 0.050 0.000 0.714 112 K HN 0.207 nan 8.250 nan 0.000 0.440 113 S N 1.003 116.733 115.700 0.050 0.000 2.371 113 S HA -0.105 4.367 4.470 0.004 0.000 0.224 113 S C 2.008 176.639 174.600 0.051 0.000 1.029 113 S CA 0.580 58.813 58.200 0.055 0.000 0.978 113 S CB -0.233 62.982 63.200 0.025 0.000 0.833 113 S HN 0.212 nan 8.310 nan 0.000 0.466 114 R N 1.437 121.936 120.500 -0.002 0.000 2.080 114 R HA -0.077 4.266 4.340 0.004 0.000 0.236 114 R C 2.055 178.349 176.300 -0.009 0.000 1.137 114 R CA 1.768 57.848 56.100 -0.033 0.000 0.943 114 R CB -0.617 29.654 30.300 -0.047 0.000 0.846 114 R HN 0.421 nan 8.270 nan 0.000 0.431 115 D N 0.175 120.579 120.400 0.007 0.000 2.116 115 D HA -0.209 4.433 4.640 0.004 0.000 0.193 115 D C 1.580 177.865 176.300 -0.026 0.000 0.998 115 D CA 1.184 55.170 54.000 -0.023 0.000 0.836 115 D CB -0.331 40.467 40.800 -0.003 0.000 0.951 115 D HN 0.100 nan 8.370 nan 0.000 0.449 116 F N 1.287 121.210 119.950 -0.045 0.000 2.102 116 F HA -0.157 4.372 4.527 0.004 0.000 0.298 116 F C 2.245 178.067 175.800 0.036 0.000 1.105 116 F CA 1.699 59.716 58.000 0.029 0.000 1.239 116 F CB -0.209 38.858 39.000 0.110 0.000 0.991 116 F HN -0.052 nan 8.300 nan 0.000 0.474 117 A N 0.407 123.329 122.820 0.170 0.000 1.898 117 A HA -0.158 4.165 4.320 0.004 0.000 0.216 117 A C 2.268 179.843 177.584 -0.014 0.000 1.181 117 A CA 1.614 53.692 52.037 0.067 0.000 0.620 117 A CB -0.649 18.342 19.000 -0.016 0.000 0.819 117 A HN 0.453 nan 8.150 nan 0.000 0.442 118 R N -0.410 120.045 120.500 -0.074 0.000 2.115 118 R HA -0.040 4.303 4.340 0.004 0.000 0.230 118 R C 2.166 178.349 176.300 -0.195 0.000 1.111 118 R CA 1.400 57.435 56.100 -0.108 0.000 0.976 118 R CB -0.211 30.022 30.300 -0.111 0.000 0.870 118 R HN 0.470 nan 8.270 nan 0.000 0.445 119 K N 0.029 120.214 120.400 -0.359 0.000 2.057 119 K HA -0.146 4.176 4.320 0.004 0.000 0.207 119 K C 1.796 178.089 176.600 -0.512 0.000 1.049 119 K CA 1.401 57.278 56.287 -0.684 0.000 0.931 119 K CB -0.195 31.462 32.500 -1.405 0.000 0.714 119 K HN 0.059 nan 8.250 nan 0.000 0.440 120 F N 1.596 121.316 119.950 -0.383 0.000 2.095 120 F HA -0.243 4.286 4.527 0.004 0.000 0.298 120 F C 1.917 177.689 175.800 -0.046 0.000 1.104 120 F CA 1.479 59.449 58.000 -0.050 0.000 1.232 120 F CB -0.067 38.918 39.000 -0.024 0.000 0.987 120 F HN -0.068 nan 8.300 nan 0.000 0.475 121 I N 0.005 120.688 120.570 0.189 0.000 2.179 121 I HA -0.320 3.853 4.170 0.004 0.000 0.242 121 I C 2.679 178.724 176.117 -0.120 0.000 1.088 121 I CA 1.206 62.517 61.300 0.018 0.000 1.357 121 I CB -0.902 37.107 38.000 0.016 0.000 1.051 121 I HN 0.221 nan 8.210 nan 0.000 0.409 122 A N 0.564 123.308 122.820 -0.126 0.000 1.940 122 A HA -0.190 4.132 4.320 0.004 0.000 0.219 122 A C 1.904 179.422 177.584 -0.111 0.000 1.176 122 A CA 1.854 53.810 52.037 -0.134 0.000 0.631 122 A CB -0.511 18.389 19.000 -0.167 0.000 0.814 122 A HN 0.483 nan 8.150 nan 0.000 0.446 123 N N -0.514 118.120 118.700 -0.110 0.000 2.230 123 N HA 0.074 4.816 4.740 0.004 0.000 0.202 123 N C -0.655 174.851 175.510 -0.006 0.000 1.119 123 N CA 0.412 53.451 53.050 -0.019 0.000 0.851 123 N CB 0.234 38.780 38.487 0.098 0.000 0.990 123 N HN 0.535 nan 8.380 nan 0.000 0.497 124 E N -0.064 120.080 120.200 -0.092 0.000 2.586 124 E HA -0.213 4.140 4.350 0.004 0.000 0.259 124 E C 0.579 177.199 176.600 0.033 0.000 1.107 124 E CA 0.429 56.828 56.400 -0.003 0.000 0.754 124 E CB -1.351 28.470 29.700 0.201 0.000 1.335 124 E HN 0.614 nan 8.360 nan 0.000 0.411 125 G N -0.912 107.613 108.800 -0.459 0.000 2.291 125 G HA2 0.080 4.042 3.960 0.004 0.000 0.249 125 G HA3 0.080 4.042 3.960 0.004 0.000 0.249 125 G C -0.235 174.424 174.900 -0.401 0.000 1.340 125 G CA -0.428 44.234 45.100 -0.730 0.000 1.017 125 G HN 0.063 nan 8.290 nan 0.000 0.470 126 L N 1.458 122.684 121.223 0.005 0.000 2.728 126 L HA 0.353 4.695 4.340 0.004 0.000 0.238 126 L C 2.332 178.972 176.870 -0.383 0.000 1.143 126 L CA 0.708 55.406 54.840 -0.237 0.000 0.937 126 L CB 0.695 42.658 42.059 -0.160 0.000 1.225 126 L HN 0.696 nan 8.230 nan 0.000 0.507 127 G N -0.030 108.744 108.800 -0.043 0.000 2.956 127 G HA2 -0.159 3.804 3.960 0.004 0.000 0.207 127 G HA3 -0.159 3.804 3.960 0.004 0.000 0.207 127 G C 1.119 176.016 174.900 -0.006 0.000 1.162 127 G CA -0.142 44.947 45.100 -0.017 0.000 0.796 127 G HN 0.625 nan 8.290 nan 0.000 0.527 128 W N -0.275 121.015 121.300 -0.016 0.000 2.576 128 W HA 0.197 4.859 4.660 0.003 0.000 0.275 128 W C 0.163 176.675 176.519 -0.011 0.000 1.241 128 W CA -0.363 56.967 57.345 -0.024 0.000 1.328 128 W CB -0.533 28.893 29.460 -0.056 0.000 1.092 128 W HN 0.080 nan 8.180 nan 0.000 0.586 129 N N 2.517 120.727 118.700 -0.817 0.000 2.406 129 N HA 0.151 4.893 4.740 0.004 0.000 0.274 129 N C 1.047 176.403 175.510 -0.257 0.000 1.249 129 N CA 0.724 53.346 53.050 -0.712 0.000 0.951 129 N CB 1.112 38.969 38.487 -1.050 0.000 1.241 129 N HN 0.143 nan 8.380 nan 0.000 0.485 130 A N 3.335 126.113 122.820 -0.070 0.000 2.121 130 A HA -0.021 4.301 4.320 0.004 0.000 0.218 130 A C 2.167 179.724 177.584 -0.044 0.000 1.154 130 A CA 1.745 53.765 52.037 -0.029 0.000 0.679 130 A CB -0.625 18.390 19.000 0.025 0.000 0.795 130 A HN 0.639 nan 8.150 nan 0.000 0.458 131 L N -1.507 119.678 121.223 -0.064 0.000 2.554 131 L HA 0.517 4.860 4.340 0.004 0.000 0.225 131 L C 1.587 178.412 176.870 -0.074 0.000 1.104 131 L CA 1.067 55.877 54.840 -0.049 0.000 0.866 131 L CB -1.792 40.253 42.059 -0.022 0.000 1.047 131 L HN 0.500 nan 8.230 nan 0.000 0.468 132 G N -0.866 107.856 108.800 -0.129 0.000 2.516 132 G HA2 0.529 4.491 3.960 0.004 0.000 0.276 132 G HA3 0.529 4.491 3.960 0.004 0.000 0.276 132 G C 0.648 175.488 174.900 -0.099 0.000 1.390 132 G CA 0.154 45.173 45.100 -0.136 0.000 1.050 132 G HN 1.162 nan 8.290 nan 0.000 0.519 133 A N -1.834 120.928 122.820 -0.097 0.000 2.520 133 A HA 0.482 4.805 4.320 0.004 0.000 0.235 133 A C 1.724 179.287 177.584 -0.035 0.000 1.065 133 A CA 1.233 53.248 52.037 -0.037 0.000 0.764 133 A CB -0.582 18.424 19.000 0.010 0.000 1.002 133 A HN 2.544 nan 8.150 nan 0.000 0.502 134 G N 0.619 109.421 108.800 0.004 0.000 2.180 134 G HA2 0.097 4.059 3.960 0.004 0.000 0.263 134 G HA3 0.097 4.059 3.960 0.004 0.000 0.263 134 G C 1.695 176.592 174.900 -0.005 0.000 0.989 134 G CA 1.204 46.312 45.100 0.014 0.000 0.692 134 G HN 2.828 nan 8.290 nan 0.000 0.526 135 G N -1.469 107.316 108.800 -0.025 0.000 2.203 135 G HA2 0.183 4.146 3.960 0.004 0.000 0.263 135 G HA3 0.183 4.146 3.960 0.004 0.000 0.263 135 G C 1.864 176.741 174.900 -0.038 0.000 1.012 135 G CA 0.773 45.855 45.100 -0.029 0.000 0.749 135 G HN 2.585 nan 8.290 nan 0.000 0.512 136 G N -1.799 106.962 108.800 -0.065 0.000 4.148 136 G HA2 -0.340 3.623 3.960 0.004 0.000 0.221 136 G HA3 -0.340 3.623 3.960 0.004 0.000 0.221 136 G C 1.549 176.448 174.900 -0.003 0.000 1.373 136 G CA 1.673 46.731 45.100 -0.070 0.000 0.940 136 G HN 1.446 nan 8.290 nan 0.000 0.610 137 V N 1.947 121.869 119.914 0.012 0.000 2.392 137 V HA 0.008 4.130 4.120 0.004 0.000 0.249 137 V C 3.019 179.135 176.094 0.036 0.000 1.059 137 V CA 3.129 65.447 62.300 0.029 0.000 1.051 137 V CB -1.055 30.781 31.823 0.023 0.000 0.658 137 V HN 1.029 nan 8.190 nan 0.000 0.455 138 G N -1.232 107.587 108.800 0.031 0.000 2.650 138 G HA2 -0.083 3.879 3.960 0.004 0.000 0.214 138 G HA3 -0.083 3.879 3.960 0.004 0.000 0.214 138 G C 1.421 176.369 174.900 0.080 0.000 1.136 138 G CA 0.407 45.534 45.100 0.044 0.000 0.789 138 G HN 0.430 nan 8.290 nan 0.000 0.536 139 L N 0.044 121.316 121.223 0.082 0.000 2.253 139 L HA 0.441 4.783 4.340 0.004 0.000 0.205 139 L C 1.560 178.574 176.870 0.240 0.000 1.078 139 L CA 1.635 56.554 54.840 0.132 0.000 0.805 139 L CB -0.372 41.689 42.059 0.004 0.000 0.963 139 L HN 0.421 nan 8.230 nan 0.000 0.459 140 G N -0.833 108.073 108.800 0.177 0.000 2.855 140 G HA2 -0.239 3.723 3.960 0.004 0.000 0.352 140 G HA3 -0.239 3.723 3.960 0.004 0.000 0.352 140 G C -0.057 175.013 174.900 0.283 0.000 1.415 140 G CA -0.114 45.096 45.100 0.185 0.000 0.871 140 G HN 0.750 nan 8.290 nan 0.000 0.543 141 S N -1.113 114.704 115.700 0.196 0.000 2.617 141 S HA 0.315 4.788 4.470 0.004 0.000 0.259 141 S C 1.072 175.695 174.600 0.038 0.000 1.301 141 S CA 0.859 59.168 58.200 0.182 0.000 0.984 141 S CB 0.979 64.270 63.200 0.152 0.000 0.954 141 S HN 1.678 nan 8.310 nan 0.000 0.572 142 W N 1.967 123.032 121.300 -0.392 0.000 2.333 142 W HA 0.054 4.716 4.660 0.004 0.000 0.316 142 W C -1.595 174.741 176.519 -0.305 0.000 1.215 142 W CA 1.491 58.370 57.345 -0.777 0.000 1.278 142 W CB -1.719 27.386 29.460 -0.591 0.000 1.154 142 W HN 0.590 nan 8.180 nan 0.000 0.486 143 P HA -0.178 nan 4.420 nan 0.000 0.217 143 P C 1.099 178.313 177.300 -0.144 0.000 1.150 143 P CA 2.394 65.370 63.100 -0.208 0.000 0.832 143 P CB -0.146 31.652 31.700 0.164 0.000 0.787 144 E N -0.684 119.490 120.200 -0.044 0.000 2.077 144 E HA -0.195 4.158 4.350 0.004 0.000 0.193 144 E C 2.116 178.687 176.600 -0.049 0.000 0.989 144 E CA 0.849 57.238 56.400 -0.018 0.000 0.800 144 E CB -0.530 29.192 29.700 0.037 0.000 0.746 144 E HN 0.229 nan 8.360 nan 0.000 0.452 145 N N 0.720 119.415 118.700 -0.008 0.000 2.084 145 N HA -0.145 4.597 4.740 0.004 0.000 0.190 145 N C 1.941 177.437 175.510 -0.025 0.000 1.030 145 N CA 1.252 54.387 53.050 0.141 0.000 0.849 145 N CB 0.043 38.788 38.487 0.431 0.000 1.012 145 N HN -0.004 nan 8.380 nan 0.000 0.423 146 V N 1.780 121.491 119.914 -0.338 0.000 2.287 146 V HA -0.206 3.917 4.120 0.004 0.000 0.248 146 V C 2.741 178.486 176.094 -0.581 0.000 1.053 146 V CA 1.782 63.704 62.300 -0.629 0.000 1.027 146 V CB -0.651 30.465 31.823 -1.178 0.000 0.646 146 V HN 0.364 nan 8.190 nan 0.000 0.447 147 R N 0.586 120.828 120.500 -0.430 0.000 2.083 147 R HA -0.193 4.149 4.340 0.004 0.000 0.237 147 R C 2.666 178.857 176.300 -0.182 0.000 1.137 147 R CA 1.974 57.970 56.100 -0.174 0.000 0.951 147 R CB -0.390 29.912 30.300 0.003 0.000 0.851 147 R HN 0.696 nan 8.270 nan 0.000 0.434 148 S N -0.931 114.639 115.700 -0.217 0.000 2.382 148 S HA -0.169 4.304 4.470 0.004 0.000 0.228 148 S C 1.703 176.059 174.600 -0.407 0.000 1.027 148 S CA 1.082 59.093 58.200 -0.315 0.000 0.991 148 S CB -0.558 62.422 63.200 -0.367 0.000 0.823 148 S HN 0.573 nan 8.310 nan 0.000 0.469 149 W N 2.042 123.150 121.300 -0.321 0.000 2.640 149 W HA 0.170 4.832 4.660 0.004 0.000 0.268 149 W C 2.706 179.062 176.519 -0.272 0.000 1.263 149 W CA 0.861 58.011 57.345 -0.325 0.000 1.344 149 W CB -0.119 28.955 29.460 -0.642 0.000 1.093 149 W HN 0.552 nan 8.180 nan 0.000 0.603 150 T N -3.358 111.113 114.554 -0.138 0.000 3.023 150 T HA 0.211 4.564 4.350 0.004 0.000 0.253 150 T C 0.287 174.993 174.700 0.011 0.000 1.038 150 T CA -0.022 62.052 62.100 -0.044 0.000 0.962 150 T CB 0.066 68.893 68.868 -0.068 0.000 1.018 150 T HN -0.102 nan 8.240 nan 0.000 0.521 151 E N 0.952 121.138 120.200 -0.023 0.000 2.288 151 E HA 0.549 4.901 4.350 0.004 0.000 0.268 151 E C -0.539 176.043 176.600 -0.030 0.000 0.885 151 E CA -0.992 55.405 56.400 -0.005 0.000 0.767 151 E CB 1.910 31.614 29.700 0.008 0.000 1.220 151 E HN 0.084 nan 8.360 nan 0.000 0.427 152 S N 0.789 116.481 115.700 -0.014 0.000 3.614 152 S HA -0.170 4.303 4.470 0.004 0.000 0.360 152 S C 0.932 175.512 174.600 -0.034 0.000 1.023 152 S CA 0.740 58.922 58.200 -0.030 0.000 1.114 152 S CB -1.253 61.912 63.200 -0.059 0.000 0.907 152 S HN 0.582 nan 8.310 nan 0.000 0.470 153 S N 0.141 115.855 115.700 0.024 0.000 2.453 153 S HA -0.019 4.453 4.470 0.004 0.000 0.231 153 S C 1.868 176.524 174.600 0.094 0.000 1.005 153 S CA 0.848 59.101 58.200 0.087 0.000 0.949 153 S CB 0.000 63.306 63.200 0.175 0.000 0.774 153 S HN 0.696 nan 8.310 nan 0.000 0.510 154 S N 1.601 117.337 115.700 0.060 0.000 2.481 154 S HA -0.032 4.440 4.470 0.004 0.000 0.231 154 S C 1.243 175.853 174.600 0.017 0.000 0.996 154 S CA 0.680 58.913 58.200 0.055 0.000 0.942 154 S CB -0.146 63.080 63.200 0.043 0.000 0.768 154 S HN 0.504 nan 8.310 nan 0.000 0.520 155 D N 0.979 121.362 120.400 -0.028 0.000 2.202 155 D HA 0.032 4.675 4.640 0.004 0.000 0.214 155 D C 2.091 178.309 176.300 -0.136 0.000 0.967 155 D CA 0.640 54.599 54.000 -0.070 0.000 0.871 155 D CB -0.150 40.599 40.800 -0.085 0.000 1.020 155 D HN 0.230 nan 8.370 nan 0.000 0.474 156 R N -0.495 119.860 120.500 -0.242 0.000 2.073 156 R HA -0.026 4.316 4.340 0.004 0.000 0.229 156 R C 0.075 175.999 176.300 -0.626 0.000 1.120 156 R CA 0.902 56.678 56.100 -0.541 0.000 0.967 156 R CB 0.145 29.973 30.300 -0.787 0.000 0.862 156 R HN -0.012 nan 8.270 nan 0.000 0.436 157 F N 0.009 119.981 119.950 0.036 0.000 2.660 157 F HA 0.390 4.920 4.527 0.004 0.000 0.352 157 F C -1.987 173.865 175.800 0.087 0.000 1.257 157 F CA -2.849 55.209 58.000 0.096 0.000 1.200 157 F CB 1.817 40.916 39.000 0.165 0.000 1.473 157 F HN -0.057 nan 8.300 nan 0.000 0.561 158 P HA -0.127 nan 4.420 nan 0.000 0.219 158 P C 0.803 178.183 177.300 0.133 0.000 1.146 158 P CA 1.408 64.581 63.100 0.122 0.000 0.808 158 P CB 0.321 32.069 31.700 0.080 0.000 0.779 159 N N -1.226 117.570 118.700 0.161 0.000 2.230 159 N HA 0.183 4.926 4.740 0.004 0.000 0.202 159 N C 0.392 175.974 175.510 0.119 0.000 1.119 159 N CA 0.046 53.168 53.050 0.119 0.000 0.851 159 N CB 0.350 38.897 38.487 0.101 0.000 0.990 159 N HN 0.071 nan 8.380 nan 0.000 0.497 160 A N 0.396 123.319 122.820 0.172 0.000 2.306 160 A HA 0.444 4.767 4.320 0.004 0.000 0.330 160 A C -0.290 177.393 177.584 0.165 0.000 1.146 160 A CA -0.625 51.506 52.037 0.157 0.000 0.827 160 A CB 1.182 20.307 19.000 0.208 0.000 1.178 160 A HN -0.025 nan 8.150 nan 0.000 0.490 161 D N 0.462 120.948 120.400 0.143 0.000 2.253 161 D HA 0.483 5.126 4.640 0.004 0.000 0.249 161 D C -0.681 175.880 176.300 0.436 0.000 1.049 161 D CA 0.066 54.213 54.000 0.245 0.000 0.929 161 D CB 1.862 42.782 40.800 0.201 0.000 1.176 161 D HN 0.167 nan 8.370 nan 0.000 0.437 162 V N 1.957 122.124 119.914 0.422 0.000 2.656 162 V HA 0.423 4.546 4.120 0.004 0.000 0.307 162 V C -0.579 175.559 176.094 0.074 0.000 1.051 162 V CA -0.857 61.647 62.300 0.340 0.000 0.893 162 V CB 2.007 33.979 31.823 0.248 0.000 0.999 162 V HN 0.313 nan 8.190 nan 0.000 0.426 163 L N 3.878 124.924 121.223 -0.294 0.000 2.438 163 L HA 0.772 5.114 4.340 0.004 0.000 0.270 163 L C -0.216 176.508 176.870 -0.244 0.000 0.972 163 L CA 0.337 54.838 54.840 -0.566 0.000 0.831 163 L CB 2.404 43.527 42.059 -1.559 0.000 1.273 163 L HN 0.702 nan 8.230 nan 0.000 0.405 164 T N 5.632 120.142 114.554 -0.073 0.000 2.794 164 T HA 0.662 5.014 4.350 0.004 0.000 0.280 164 T C -0.666 174.029 174.700 -0.009 0.000 0.987 164 T CA -0.154 61.972 62.100 0.044 0.000 0.993 164 T CB 1.068 70.047 68.868 0.184 0.000 0.939 164 T HN 0.617 nan 8.240 nan 0.000 0.449 165 M N 3.501 123.082 119.600 -0.032 0.000 2.263 165 M HA 0.441 4.924 4.480 0.004 0.000 0.295 165 M C -0.855 175.451 176.300 0.010 0.000 1.028 165 M CA -0.523 54.762 55.300 -0.025 0.000 0.921 165 M CB 1.396 33.962 32.600 -0.057 0.000 1.601 165 M HN 0.374 nan 8.290 nan 0.000 0.440 166 R N 3.056 123.592 120.500 0.060 0.000 2.389 166 R HA 0.132 4.474 4.340 0.004 0.000 0.295 166 R C 0.254 176.661 176.300 0.179 0.000 1.075 166 R CA -0.253 55.934 56.100 0.144 0.000 1.005 166 R CB 0.355 30.763 30.300 0.181 0.000 0.987 166 R HN 0.860 nan 8.270 nan 0.000 0.452 167 Y N 3.175 123.545 120.300 0.117 0.000 2.151 167 Y HA -0.310 4.243 4.550 0.005 0.000 0.284 167 Y C 1.325 177.322 175.900 0.161 0.000 1.166 167 Y CA 2.137 60.333 58.100 0.160 0.000 1.163 167 Y CB 0.180 38.731 38.460 0.153 0.000 0.974 167 Y HN 0.617 nan 8.280 nan 0.000 0.511 168 E N 0.145 120.448 120.200 0.172 0.000 2.153 168 E HA -0.175 4.177 4.350 0.004 0.000 0.194 168 E C 1.782 178.324 176.600 -0.097 0.000 0.988 168 E CA 1.463 57.825 56.400 -0.065 0.000 0.811 168 E CB -0.246 29.360 29.700 -0.156 0.000 0.746 168 E HN 0.547 nan 8.360 nan 0.000 0.466 169 D N -0.066 120.325 120.400 -0.015 0.000 2.149 169 D HA -0.064 4.578 4.640 0.004 0.000 0.201 169 D C 1.963 178.247 176.300 -0.027 0.000 0.972 169 D CA 0.550 54.538 54.000 -0.020 0.000 0.835 169 D CB -0.099 40.706 40.800 0.009 0.000 0.966 169 D HN 0.169 nan 8.370 nan 0.000 0.476 170 L N 0.948 122.151 121.223 -0.032 0.000 2.012 170 L HA -0.182 4.161 4.340 0.004 0.000 0.210 170 L C 2.432 179.353 176.870 0.084 0.000 1.073 170 L CA 1.144 55.958 54.840 -0.042 0.000 0.748 170 L CB -0.218 41.736 42.059 -0.174 0.000 0.891 170 L HN -0.070 nan 8.230 nan 0.000 0.431 171 K N -0.101 120.318 120.400 0.032 0.000 2.103 171 K HA -0.129 4.194 4.320 0.004 0.000 0.207 171 K C 2.058 178.653 176.600 -0.009 0.000 1.048 171 K CA 1.460 57.741 56.287 -0.010 0.000 0.930 171 K CB -0.739 31.624 32.500 -0.229 0.000 0.716 171 K HN 0.439 nan 8.250 nan 0.000 0.444 172 G N 0.824 109.602 108.800 -0.036 0.000 2.421 172 G HA2 -0.198 3.765 3.960 0.004 0.000 0.216 172 G HA3 -0.198 3.765 3.960 0.004 0.000 0.216 172 G C 0.436 175.337 174.900 0.000 0.000 1.171 172 G CA 0.700 45.783 45.100 -0.029 0.000 0.775 172 G HN 0.261 nan 8.290 nan 0.000 0.543 173 D N -1.069 119.338 120.400 0.011 0.000 2.586 173 D HA 0.273 4.916 4.640 0.004 0.000 0.254 173 D C -1.933 174.384 176.300 0.028 0.000 1.248 173 D CA -1.524 52.488 54.000 0.020 0.000 0.843 173 D CB 1.383 42.189 40.800 0.010 0.000 1.332 173 D HN -0.052 nan 8.370 nan 0.000 0.523 174 P HA -0.145 nan 4.420 nan 0.000 0.215 174 P C 1.707 179.035 177.300 0.047 0.000 1.157 174 P CA 0.642 63.770 63.100 0.047 0.000 0.874 174 P CB 0.563 32.335 31.700 0.120 0.000 0.790 175 V N 0.129 120.078 119.914 0.058 0.000 2.295 175 V HA -0.244 3.879 4.120 0.004 0.000 0.246 175 V C 2.530 178.654 176.094 0.050 0.000 1.049 175 V CA 2.303 64.646 62.300 0.072 0.000 1.024 175 V CB -1.752 30.105 31.823 0.058 0.000 0.648 175 V HN 0.099 nan 8.190 nan 0.000 0.447 176 A N -0.027 122.808 122.820 0.026 0.000 1.877 176 A HA -0.185 4.138 4.320 0.004 0.000 0.216 176 A C 2.357 179.936 177.584 -0.010 0.000 1.186 176 A CA 1.527 53.567 52.037 0.005 0.000 0.620 176 A CB -0.418 18.584 19.000 0.004 0.000 0.822 176 A HN 0.416 nan 8.150 nan 0.000 0.443 177 R N -1.680 118.819 120.500 -0.002 0.000 2.073 177 R HA -0.022 4.320 4.340 0.004 0.000 0.229 177 R C 1.917 178.209 176.300 -0.014 0.000 1.120 177 R CA 1.213 57.302 56.100 -0.019 0.000 0.967 177 R CB -1.222 29.063 30.300 -0.025 0.000 0.862 177 R HN 0.585 nan 8.270 nan 0.000 0.436 178 F N 2.545 122.397 119.950 -0.163 0.000 2.216 178 F HA -0.199 4.331 4.527 0.004 0.000 0.300 178 F C 2.371 178.061 175.800 -0.184 0.000 1.085 178 F CA 1.516 59.395 58.000 -0.202 0.000 1.326 178 F CB -0.345 38.514 39.000 -0.235 0.000 1.027 178 F HN 0.058 nan 8.300 nan 0.000 0.497 179 S N -0.593 114.985 115.700 -0.203 0.000 2.402 179 S HA -0.189 4.284 4.470 0.004 0.000 0.229 179 S C 1.819 176.264 174.600 -0.257 0.000 1.021 179 S CA 1.224 59.247 58.200 -0.295 0.000 0.974 179 S CB -0.761 62.358 63.200 -0.135 0.000 0.800 179 S HN 0.594 nan 8.310 nan 0.000 0.484 180 E N 1.209 121.313 120.200 -0.161 0.000 2.077 180 E HA -0.039 4.313 4.350 0.004 0.000 0.193 180 E C 2.005 178.538 176.600 -0.110 0.000 0.989 180 E CA 1.351 57.688 56.400 -0.105 0.000 0.800 180 E CB -0.402 29.257 29.700 -0.067 0.000 0.746 180 E HN 0.566 nan 8.360 nan 0.000 0.452 181 I N 0.661 121.118 120.570 -0.188 0.000 2.127 181 I HA -0.281 3.891 4.170 0.004 0.000 0.241 181 I C 2.365 178.349 176.117 -0.223 0.000 1.075 181 I CA 0.948 62.153 61.300 -0.159 0.000 1.334 181 I CB -0.240 37.649 38.000 -0.186 0.000 1.040 181 I HN 0.001 nan 8.210 nan 0.000 0.405 182 V N 0.679 120.253 119.914 -0.566 0.000 2.343 182 V HA -0.283 3.840 4.120 0.004 0.000 0.247 182 V C 2.328 178.255 176.094 -0.277 0.000 1.051 182 V CA 1.952 63.917 62.300 -0.557 0.000 1.036 182 V CB -0.713 30.522 31.823 -0.980 0.000 0.654 182 V HN 0.442 nan 8.190 nan 0.000 0.451 183 E N -0.463 119.613 120.200 -0.207 0.000 2.051 183 E HA -0.251 4.102 4.350 0.004 0.000 0.192 183 E C 2.036 178.616 176.600 -0.033 0.000 0.991 183 E CA 1.706 58.048 56.400 -0.097 0.000 0.799 183 E CB -0.298 29.365 29.700 -0.061 0.000 0.748 183 E HN 0.635 nan 8.360 nan 0.000 0.449 184 F N 1.513 121.388 119.950 -0.125 0.000 2.095 184 F HA -0.176 4.353 4.527 0.004 0.000 0.298 184 F C 1.864 177.618 175.800 -0.076 0.000 1.104 184 F CA 1.330 59.281 58.000 -0.081 0.000 1.232 184 F CB -0.165 38.795 39.000 -0.067 0.000 0.987 184 F HN -0.095 nan 8.300 nan 0.000 0.475 185 L N 0.129 121.226 121.223 -0.211 0.000 2.265 185 L HA -0.170 4.173 4.340 0.004 0.000 0.215 185 L C 0.404 177.109 176.870 -0.275 0.000 1.117 185 L CA 1.262 55.917 54.840 -0.307 0.000 0.782 185 L CB -0.992 40.999 42.059 -0.115 0.000 0.914 185 L HN 0.202 nan 8.230 nan 0.000 0.441 186 D N 0.023 120.299 120.400 -0.207 0.000 2.803 186 D HA -0.212 4.430 4.640 0.004 0.000 0.233 186 D C 0.600 176.835 176.300 -0.108 0.000 1.182 186 D CA 0.448 54.360 54.000 -0.147 0.000 0.726 186 D CB -0.848 39.851 40.800 -0.169 0.000 0.987 186 D HN 0.223 nan 8.370 nan 0.000 0.412 187 L N 0.162 121.343 121.223 -0.069 0.000 2.558 187 L HA 0.337 4.680 4.340 0.004 0.000 0.225 187 L C 1.454 178.316 176.870 -0.014 0.000 1.128 187 L CA 0.560 55.378 54.840 -0.036 0.000 0.868 187 L CB -0.003 42.061 42.059 0.007 0.000 1.006 187 L HN 0.548 nan 8.230 nan 0.000 0.454 188 G N -0.617 108.176 108.800 -0.012 0.000 3.313 188 G HA2 0.361 4.324 3.960 0.004 0.000 0.659 188 G HA3 0.361 4.324 3.960 0.004 0.000 0.659 188 G C -0.169 174.737 174.900 0.010 0.000 1.286 188 G CA -0.679 44.416 45.100 -0.008 0.000 1.077 188 G HN 0.461 nan 8.290 nan 0.000 0.551 189 G N 2.056 110.858 108.800 0.002 0.000 2.707 189 G HA2 0.330 4.293 3.960 0.004 0.000 0.686 189 G HA3 0.330 4.293 3.960 0.004 0.000 0.686 189 G C -1.653 173.260 174.900 0.022 0.000 1.315 189 G CA -0.091 45.014 45.100 0.009 0.000 0.832 189 G HN 1.378 nan 8.290 nan 0.000 0.573 190 P HA 0.313 nan 4.420 nan 0.000 0.263 190 P C 0.340 177.675 177.300 0.057 0.000 1.175 190 P CA -0.383 62.732 63.100 0.025 0.000 0.761 190 P CB 0.627 32.339 31.700 0.020 0.000 0.794 191 V N 4.070 124.008 119.914 0.040 0.000 2.415 191 V HA 0.010 4.133 4.120 0.004 0.000 0.267 191 V C 0.677 176.818 176.094 0.078 0.000 1.042 191 V CA 0.047 62.383 62.300 0.060 0.000 1.000 191 V CB 0.226 32.014 31.823 -0.058 0.000 1.015 191 V HN 0.543 nan 8.190 nan 0.000 0.478 192 D N 5.156 125.645 120.400 0.149 0.000 2.336 192 D HA 0.128 4.770 4.640 0.004 0.000 0.249 192 D C 1.143 177.517 176.300 0.123 0.000 1.213 192 D CA -0.425 53.641 54.000 0.110 0.000 0.870 192 D CB 1.073 41.929 40.800 0.094 0.000 1.076 192 D HN 0.282 nan 8.370 nan 0.000 0.483 193 I N 3.588 124.201 120.570 0.072 0.000 2.423 193 I HA -0.252 3.920 4.170 0.004 0.000 0.254 193 I C 2.384 178.551 176.117 0.084 0.000 1.151 193 I CA 1.264 62.602 61.300 0.065 0.000 1.421 193 I CB -1.589 36.434 38.000 0.038 0.000 1.079 193 I HN 0.612 nan 8.210 nan 0.000 0.431 194 E N 0.923 121.170 120.200 0.077 0.000 2.072 194 E HA -0.219 4.134 4.350 0.004 0.000 0.190 194 E C 1.784 178.445 176.600 0.101 0.000 0.982 194 E CA 1.507 57.950 56.400 0.071 0.000 0.803 194 E CB -0.634 29.095 29.700 0.047 0.000 0.755 194 E HN 0.472 nan 8.360 nan 0.000 0.453 195 D N 0.343 120.824 120.400 0.135 0.000 2.144 195 D HA -0.100 4.542 4.640 0.004 0.000 0.199 195 D C 1.958 178.461 176.300 0.337 0.000 0.984 195 D CA 0.903 55.015 54.000 0.187 0.000 0.834 195 D CB -0.108 40.783 40.800 0.152 0.000 0.955 195 D HN 0.374 nan 8.370 nan 0.000 0.465 196 I N 0.688 121.451 120.570 0.321 0.000 2.179 196 I HA -0.200 3.973 4.170 0.004 0.000 0.242 196 I C 2.496 178.741 176.117 0.212 0.000 1.088 196 I CA 0.881 62.351 61.300 0.283 0.000 1.357 196 I CB -0.745 37.335 38.000 0.134 0.000 1.051 196 I HN 0.029 nan 8.210 nan 0.000 0.409 197 R N 0.962 121.546 120.500 0.141 0.000 2.081 197 R HA -0.158 4.185 4.340 0.004 0.000 0.235 197 R C 2.489 178.840 176.300 0.085 0.000 1.131 197 R CA 1.414 57.571 56.100 0.095 0.000 0.960 197 R CB -0.058 30.284 30.300 0.069 0.000 0.856 197 R HN 0.254 nan 8.270 nan 0.000 0.436 198 R N -0.281 120.274 120.500 0.091 0.000 2.096 198 R HA -0.086 4.256 4.340 0.004 0.000 0.235 198 R C 2.303 178.647 176.300 0.073 0.000 1.127 198 R CA 1.460 57.602 56.100 0.070 0.000 0.968 198 R CB -0.304 30.032 30.300 0.060 0.000 0.861 198 R HN 0.259 nan 8.270 nan 0.000 0.440 199 A N 0.455 123.348 122.820 0.123 0.000 1.902 199 A HA -0.105 4.218 4.320 0.004 0.000 0.217 199 A C 2.319 179.887 177.584 -0.027 0.000 1.181 199 A CA 1.319 53.411 52.037 0.092 0.000 0.623 199 A CB -0.479 18.673 19.000 0.253 0.000 0.818 199 A HN 0.119 nan 8.150 nan 0.000 0.443 200 V N -0.123 119.776 119.914 -0.024 0.000 2.295 200 V HA -0.241 3.882 4.120 0.004 0.000 0.246 200 V C 3.060 179.178 176.094 0.040 0.000 1.049 200 V CA 1.922 64.201 62.300 -0.035 0.000 1.024 200 V CB -1.210 30.619 31.823 0.011 0.000 0.648 200 V HN 0.607 nan 8.190 nan 0.000 0.447 201 A N -0.025 122.819 122.820 0.041 0.000 1.972 201 A HA -0.102 4.221 4.320 0.004 0.000 0.219 201 A C 2.300 179.901 177.584 0.028 0.000 1.169 201 A CA 1.926 53.985 52.037 0.036 0.000 0.635 201 A CB -0.645 18.373 19.000 0.030 0.000 0.810 201 A HN 0.599 nan 8.150 nan 0.000 0.446 202 A N -1.113 121.721 122.820 0.024 0.000 2.168 202 A HA 0.181 4.503 4.320 0.004 0.000 0.215 202 A C 1.636 179.233 177.584 0.022 0.000 1.152 202 A CA 1.424 53.468 52.037 0.013 0.000 0.716 202 A CB -0.202 18.804 19.000 0.010 0.000 0.794 202 A HN 0.395 nan 8.150 nan 0.000 0.465 203 S N -0.135 115.601 115.700 0.060 0.000 2.855 203 S HA 0.125 4.597 4.470 0.004 0.000 0.249 203 S C 0.543 175.266 174.600 0.206 0.000 1.033 203 S CA 0.112 58.396 58.200 0.139 0.000 1.038 203 S CB -0.024 63.270 63.200 0.157 0.000 0.960 203 S HN 0.713 nan 8.310 nan 0.000 0.548 204 T N 0.103 114.713 114.554 0.092 0.000 2.748 204 T HA 0.358 4.710 4.350 0.004 0.000 0.304 204 T C 1.482 176.132 174.700 -0.084 0.000 1.041 204 T CA -0.527 61.579 62.100 0.010 0.000 1.033 204 T CB 0.317 69.182 68.868 -0.006 0.000 0.995 204 T HN 0.078 nan 8.240 nan 0.000 0.536 205 L N 0.194 121.313 121.223 -0.173 0.000 2.013 205 L HA -0.133 4.209 4.340 0.004 0.000 0.212 205 L C 3.190 180.009 176.870 -0.084 0.000 1.073 205 L CA 1.923 56.668 54.840 -0.159 0.000 0.753 205 L CB -0.634 41.322 42.059 -0.173 0.000 0.890 205 L HN 0.850 nan 8.230 nan 0.000 0.432 206 E N 0.339 120.498 120.200 -0.068 0.000 2.058 206 E HA -0.237 4.116 4.350 0.004 0.000 0.194 206 E C 2.326 178.896 176.600 -0.049 0.000 0.997 206 E CA 1.275 57.645 56.400 -0.050 0.000 0.801 206 E CB 0.069 29.745 29.700 -0.041 0.000 0.746 206 E HN 0.327 nan 8.360 nan 0.000 0.450 207 R N -0.242 120.232 120.500 -0.045 0.000 2.092 207 R HA -0.014 4.329 4.340 0.004 0.000 0.231 207 R C 2.435 178.688 176.300 -0.079 0.000 1.119 207 R CA 1.087 57.156 56.100 -0.051 0.000 0.970 207 R CB -0.513 29.768 30.300 -0.031 0.000 0.864 207 R HN 0.356 nan 8.270 nan 0.000 0.440 208 M N -0.427 119.134 119.600 -0.066 0.000 2.349 208 M HA -0.041 4.441 4.480 0.004 0.000 0.266 208 M C 2.188 178.431 176.300 -0.096 0.000 1.076 208 M CA 1.161 56.406 55.300 -0.092 0.000 1.126 208 M CB -0.117 32.483 32.600 0.000 0.000 1.392 208 M HN 0.021 nan 8.290 nan 0.000 0.440 209 R N 0.187 120.657 120.500 -0.051 0.000 2.081 209 R HA -0.127 4.215 4.340 0.004 0.000 0.235 209 R C 2.078 178.339 176.300 -0.065 0.000 1.131 209 R CA 1.125 57.207 56.100 -0.030 0.000 0.960 209 R CB -0.180 30.106 30.300 -0.023 0.000 0.856 209 R HN 0.320 nan 8.270 nan 0.000 0.436 210 E N 0.907 121.057 120.200 -0.083 0.000 2.077 210 E HA -0.216 4.136 4.350 0.004 0.000 0.193 210 E C 2.055 178.564 176.600 -0.151 0.000 0.989 210 E CA 0.859 57.203 56.400 -0.093 0.000 0.800 210 E CB -0.342 29.310 29.700 -0.081 0.000 0.746 210 E HN 0.294 nan 8.360 nan 0.000 0.452 211 L N 1.259 122.345 121.223 -0.229 0.000 2.012 211 L HA -0.235 4.108 4.340 0.004 0.000 0.210 211 L C 2.550 179.109 176.870 -0.518 0.000 1.073 211 L CA 1.937 56.539 54.840 -0.398 0.000 0.748 211 L CB -0.160 41.580 42.059 -0.531 0.000 0.891 211 L HN 0.111 nan 8.230 nan 0.000 0.431 212 E N -0.271 119.682 120.200 -0.412 0.000 2.077 212 E HA -0.267 4.086 4.350 0.004 0.000 0.193 212 E C 2.108 178.696 176.600 -0.019 0.000 0.989 212 E CA 1.443 57.753 56.400 -0.149 0.000 0.800 212 E CB 0.027 29.836 29.700 0.181 0.000 0.746 212 E HN 0.511 nan 8.360 nan 0.000 0.452 213 K N 0.020 120.396 120.400 -0.040 0.000 2.097 213 K HA -0.106 4.216 4.320 0.004 0.000 0.205 213 K C 2.396 178.981 176.600 -0.025 0.000 1.050 213 K CA 0.889 57.171 56.287 -0.008 0.000 0.938 213 K CB -0.100 32.391 32.500 -0.015 0.000 0.718 213 K HN 0.031 nan 8.250 nan 0.000 0.442 214 R N 1.182 121.635 120.500 -0.077 0.000 2.093 214 R HA 0.019 4.361 4.340 0.004 0.000 0.224 214 R C 0.660 176.921 176.300 -0.065 0.000 1.101 214 R CA 0.534 56.589 56.100 -0.076 0.000 0.979 214 R CB 0.173 30.408 30.300 -0.108 0.000 0.877 214 R HN 0.031 nan 8.270 nan 0.000 0.441 221 G N -0.559 108.333 108.800 0.154 0.000 2.582 221 G HA2 0.417 4.380 3.960 0.004 0.000 0.222 221 G HA3 0.417 4.380 3.960 0.004 0.000 0.222 221 G C -0.126 174.898 174.900 0.207 0.000 1.311 221 G CA 0.391 45.591 45.100 0.167 0.000 0.915 221 G HN 2.057 nan 8.290 nan 0.000 0.528 222 S N -1.284 114.421 115.700 0.009 0.000 2.651 222 S HA 0.830 5.302 4.470 0.004 0.000 0.279 222 S C -2.464 171.582 174.600 -0.923 0.000 1.148 222 S CA -0.445 57.550 58.200 -0.341 0.000 0.837 222 S CB 2.618 65.700 63.200 -0.198 0.000 1.138 222 S HN 0.572 nan 8.310 nan 0.000 0.478 223 P HA 0.335 nan 4.420 nan 0.000 0.245 223 P C 0.430 177.263 177.300 -0.778 0.000 1.206 223 P CA 0.878 62.993 63.100 -1.641 0.000 0.781 223 P CB -0.238 30.151 31.700 -2.185 0.000 0.994 232 M N 3.424 123.048 119.600 0.040 0.000 2.251 232 M HA 0.290 4.773 4.480 0.004 0.000 0.343 232 M C 0.368 176.691 176.300 0.038 0.000 1.245 232 M CA 0.723 56.047 55.300 0.041 0.000 1.061 232 M CB 0.464 33.089 32.600 0.043 0.000 1.723 232 M HN 0.725 nan 8.290 nan 0.000 0.449 233 K N 2.213 122.634 120.400 0.035 0.000 4.387 233 K HA -0.150 4.173 4.320 0.004 0.000 0.290 233 K C -0.107 176.510 176.600 0.029 0.000 0.936 233 K CA 0.730 57.035 56.287 0.031 0.000 0.890 233 K CB -1.968 30.552 32.500 0.033 0.000 1.617 233 K HN 1.077 nan 8.250 nan 0.000 0.437 234 G N 0.529 109.344 108.800 0.026 0.000 2.546 234 G HA2 0.546 4.508 3.960 0.004 0.000 0.239 234 G HA3 0.546 4.508 3.960 0.004 0.000 0.239 234 G C 0.723 175.635 174.900 0.020 0.000 1.476 234 G CA 0.006 45.120 45.100 0.023 0.000 1.064 234 G HN 0.489 nan 8.290 nan 0.000 0.561 235 G N -0.976 107.834 108.800 0.017 0.000 2.553 235 G HA2 0.408 4.370 3.960 0.004 0.000 0.278 235 G HA3 0.408 4.370 3.960 0.004 0.000 0.278 235 G C -1.057 173.851 174.900 0.014 0.000 1.349 235 G CA -0.183 44.926 45.100 0.015 0.000 1.037 235 G HN 0.317 nan 8.290 nan 0.000 0.508 236 P HA -0.120 nan 4.420 nan 0.000 0.216 236 P C 1.959 179.265 177.300 0.010 0.000 1.157 236 P CA 1.865 64.970 63.100 0.010 0.000 0.880 236 P CB -0.077 31.627 31.700 0.008 0.000 0.791 237 G N -1.091 107.716 108.800 0.011 0.000 2.559 237 G HA2 -0.099 3.863 3.960 0.004 0.000 0.216 237 G HA3 -0.099 3.863 3.960 0.004 0.000 0.216 237 G C 1.518 176.426 174.900 0.014 0.000 1.126 237 G CA 0.689 45.796 45.100 0.012 0.000 0.778 237 G HN 0.424 nan 8.290 nan 0.000 0.543 238 G N 0.010 108.819 108.800 0.016 0.000 2.880 238 G HA2 0.400 4.362 3.960 0.004 0.000 0.209 238 G HA3 0.400 4.362 3.960 0.004 0.000 0.209 238 G C 0.815 175.728 174.900 0.021 0.000 1.157 238 G CA 0.593 45.704 45.100 0.019 0.000 0.779 238 G HN 0.628 nan 8.290 nan 0.000 0.539 239 A N 0.627 123.457 122.820 0.017 0.000 2.445 239 A HA 0.693 5.016 4.320 0.004 0.000 0.242 239 A C 0.248 177.842 177.584 0.018 0.000 1.075 239 A CA -0.009 52.038 52.037 0.017 0.000 0.777 239 A CB 0.526 19.532 19.000 0.011 0.000 1.013 239 A HN 0.195 nan 8.150 nan 0.000 0.493 240 R N 1.147 121.661 120.500 0.023 0.000 2.725 240 R HA 0.505 4.847 4.340 0.004 0.000 0.277 240 R C -2.948 173.367 176.300 0.025 0.000 0.987 240 R CA -1.881 54.233 56.100 0.025 0.000 0.901 240 R CB 0.585 30.907 30.300 0.036 0.000 1.207 240 R HN 0.551 nan 8.270 nan 0.000 0.463 241 P HA 0.042 nan 4.420 nan 0.000 0.266 241 P C -0.566 176.755 177.300 0.035 0.000 1.195 241 P CA -0.170 62.930 63.100 0.001 0.000 0.768 241 P CB 0.559 32.243 31.700 -0.028 0.000 0.838 242 Q N 1.409 121.223 119.800 0.023 0.000 2.271 242 Q HA 0.040 4.383 4.340 0.004 0.000 0.273 242 Q C 0.380 176.426 176.000 0.076 0.000 1.051 242 Q CA -0.021 55.820 55.803 0.064 0.000 0.901 242 Q CB 0.056 28.808 28.738 0.024 0.000 1.174 242 Q HN 0.486 nan 8.270 nan 0.000 0.385 243 F N 3.915 123.897 119.950 0.054 0.000 2.128 243 F HA -0.041 4.489 4.527 0.004 0.000 0.295 243 F C 0.515 176.358 175.800 0.071 0.000 1.100 243 F CA 0.575 58.603 58.000 0.047 0.000 1.260 243 F CB 0.593 39.620 39.000 0.045 0.000 1.009 243 F HN 0.279 nan 8.300 nan 0.000 0.476 244 V N 1.955 122.061 119.914 0.319 0.000 2.372 244 V HA 0.352 4.475 4.120 0.004 0.000 0.261 244 V C 0.838 176.946 176.094 0.023 0.000 1.055 244 V CA 0.132 62.539 62.300 0.177 0.000 0.930 244 V CB -0.023 31.925 31.823 0.209 0.000 1.031 244 V HN 0.386 nan 8.190 nan 0.000 0.479 245 G N 3.276 112.036 108.800 -0.065 0.000 3.182 245 G HA2 0.279 4.242 3.960 0.004 0.000 0.167 245 G HA3 0.279 4.242 3.960 0.004 0.000 0.167 245 G C 0.518 175.369 174.900 -0.081 0.000 1.537 245 G CA -0.050 44.999 45.100 -0.085 0.000 1.046 245 G HN 0.513 nan 8.290 nan 0.000 0.580 246 E N 0.059 120.206 120.200 -0.089 0.000 2.460 246 E HA 0.164 4.516 4.350 0.004 0.000 0.200 246 E C 1.429 177.988 176.600 -0.067 0.000 1.011 246 E CA 0.549 56.902 56.400 -0.079 0.000 0.912 246 E CB 0.506 30.161 29.700 -0.075 0.000 0.953 246 E HN 0.813 nan 8.360 nan 0.000 0.494 247 G N 3.134 111.903 108.800 -0.053 0.000 2.323 247 G HA2 -0.343 3.619 3.960 0.004 0.000 0.292 247 G HA3 -0.343 3.619 3.960 0.004 0.000 0.292 247 G C 0.136 175.103 174.900 0.111 0.000 1.040 247 G CA 0.530 45.660 45.100 0.048 0.000 0.942 247 G HN 0.125 nan 8.290 nan 0.000 0.506 248 R N -1.383 119.145 120.500 0.046 0.000 2.649 248 R HA 0.524 4.867 4.340 0.004 0.000 0.270 248 R C -0.262 176.143 176.300 0.176 0.000 1.105 248 R CA -0.488 55.657 56.100 0.075 0.000 1.193 248 R CB 0.663 30.959 30.300 -0.006 0.000 1.120 248 R HN 0.313 nan 8.270 nan 0.000 0.561 249 Y N 0.542 120.860 120.300 0.030 0.000 2.376 249 Y HA 0.105 4.657 4.550 0.004 0.000 0.340 249 Y C -0.480 175.432 175.900 0.019 0.000 0.965 249 Y CA -1.506 56.624 58.100 0.051 0.000 1.078 249 Y CB 1.166 39.679 38.460 0.088 0.000 1.193 249 Y HN 0.817 nan 8.280 nan 0.000 0.452 250 D N 2.867 122.846 120.400 -0.702 0.000 2.708 250 D HA -0.235 4.408 4.640 0.004 0.000 0.236 250 D C -0.716 175.388 176.300 -0.326 0.000 1.146 250 D CA 1.082 54.668 54.000 -0.690 0.000 0.662 250 D CB -0.453 39.717 40.800 -1.049 0.000 1.059 250 D HN 0.796 nan 8.370 nan 0.000 0.428 251 Q N 0.257 119.922 119.800 -0.225 0.000 2.330 251 Q HA 0.178 4.520 4.340 0.004 0.000 0.279 251 Q C 0.464 176.392 176.000 -0.120 0.000 1.024 251 Q CA 0.309 56.030 55.803 -0.136 0.000 0.900 251 Q CB 0.990 29.665 28.738 -0.105 0.000 1.221 251 Q HN 0.313 nan 8.270 nan 0.000 0.396 252 S N 2.097 117.770 115.700 -0.045 0.000 2.576 252 S HA 0.132 4.604 4.470 0.004 0.000 0.276 252 S C 0.632 175.256 174.600 0.041 0.000 1.339 252 S CA -0.494 57.698 58.200 -0.013 0.000 1.039 252 S CB 0.384 63.602 63.200 0.030 0.000 0.902 252 S HN 0.627 nan 8.310 nan 0.000 0.516 253 L N 4.030 125.206 121.223 -0.079 0.000 2.607 253 L HA 0.113 4.456 4.340 0.004 0.000 0.228 253 L C 2.238 178.952 176.870 -0.260 0.000 1.123 253 L CA -0.059 54.653 54.840 -0.213 0.000 0.890 253 L CB -0.340 41.549 42.059 -0.283 0.000 1.103 253 L HN 0.624 nan 8.230 nan 0.000 0.468 254 S N 1.265 116.926 115.700 -0.065 0.000 2.387 254 S HA -0.237 4.235 4.470 0.004 0.000 0.230 254 S C 1.807 176.371 174.600 -0.060 0.000 1.035 254 S CA 1.928 60.102 58.200 -0.044 0.000 1.014 254 S CB -0.366 62.849 63.200 0.026 0.000 0.836 254 S HN 0.650 nan 8.310 nan 0.000 0.466 255 F N 0.823 120.744 119.950 -0.048 0.000 2.333 255 F HA 0.013 4.542 4.527 0.004 0.000 0.300 255 F C 1.432 177.208 175.800 -0.039 0.000 1.083 255 F CA 0.525 58.499 58.000 -0.043 0.000 1.395 255 F CB -0.502 38.468 39.000 -0.050 0.000 1.056 255 F HN 0.072 nan 8.300 nan 0.000 0.529 256 L N 1.150 121.853 121.223 -0.867 0.000 2.478 256 L HA 0.348 4.691 4.340 0.004 0.000 0.223 256 L C 1.027 177.746 176.870 -0.252 0.000 1.140 256 L CA 0.911 55.414 54.840 -0.562 0.000 0.842 256 L CB -1.600 40.096 42.059 -0.605 0.000 0.953 256 L HN 0.529 nan 8.230 nan 0.000 0.452 257 G N -0.569 108.116 108.800 -0.190 0.000 2.801 257 G HA2 -0.073 3.889 3.960 0.004 0.000 0.648 257 G HA3 -0.073 3.889 3.960 0.004 0.000 0.648 257 G C 0.391 175.237 174.900 -0.091 0.000 1.415 257 G CA -0.679 44.359 45.100 -0.104 0.000 0.887 257 G HN -0.058 nan 8.290 nan 0.000 0.627 258 E N 0.816 120.986 120.200 -0.050 0.000 2.209 258 E HA -0.145 4.207 4.350 0.004 0.000 0.196 258 E C 2.241 178.822 176.600 -0.031 0.000 0.993 258 E CA 1.557 57.937 56.400 -0.033 0.000 0.819 258 E CB 0.015 29.707 29.700 -0.013 0.000 0.745 258 E HN 0.823 nan 8.360 nan 0.000 0.477 259 D N 0.685 121.063 120.400 -0.037 0.000 2.144 259 D HA -0.177 4.466 4.640 0.004 0.000 0.199 259 D C 1.866 178.144 176.300 -0.036 0.000 0.984 259 D CA 0.670 54.651 54.000 -0.031 0.000 0.834 259 D CB -0.255 40.525 40.800 -0.034 0.000 0.955 259 D HN 0.151 nan 8.370 nan 0.000 0.465 260 I N 1.188 121.722 120.570 -0.060 0.000 2.252 260 I HA -0.185 3.988 4.170 0.004 0.000 0.245 260 I C 2.592 178.691 176.117 -0.030 0.000 1.102 260 I CA 1.041 62.301 61.300 -0.066 0.000 1.385 260 I CB -1.087 36.835 38.000 -0.129 0.000 1.064 260 I HN 0.066 nan 8.210 nan 0.000 0.414 261 E N 1.530 121.704 120.200 -0.043 0.000 2.077 261 E HA -0.167 4.185 4.350 0.004 0.000 0.193 261 E C 2.274 178.906 176.600 0.055 0.000 0.989 261 E CA 1.921 58.323 56.400 0.003 0.000 0.800 261 E CB -0.090 29.601 29.700 -0.014 0.000 0.746 261 E HN 0.271 nan 8.360 nan 0.000 0.452 262 S N 0.652 116.366 115.700 0.023 0.000 2.368 262 S HA -0.155 4.318 4.470 0.004 0.000 0.225 262 S C 1.452 176.058 174.600 0.010 0.000 1.030 262 S CA 1.270 59.484 58.200 0.023 0.000 0.999 262 S CB -0.479 62.727 63.200 0.011 0.000 0.844 262 S HN 0.382 nan 8.310 nan 0.000 0.459 263 D N 0.138 120.539 120.400 0.002 0.000 2.123 263 D HA -0.117 4.525 4.640 0.004 0.000 0.196 263 D C 1.618 177.901 176.300 -0.028 0.000 0.992 263 D CA 1.051 55.040 54.000 -0.019 0.000 0.833 263 D CB -0.422 40.365 40.800 -0.022 0.000 0.954 263 D HN 0.497 nan 8.370 nan 0.000 0.455 264 Y N 1.785 122.028 120.300 -0.094 0.000 2.128 264 Y HA -0.259 4.293 4.550 0.004 0.000 0.284 264 Y C 2.449 178.274 175.900 -0.125 0.000 1.154 264 Y CA 1.739 59.775 58.100 -0.107 0.000 1.149 264 Y CB 0.034 38.441 38.460 -0.090 0.000 0.976 264 Y HN -0.041 nan 8.280 nan 0.000 0.505 265 Q N 0.096 119.843 119.800 -0.088 0.000 2.084 265 Q HA -0.265 4.077 4.340 0.004 0.000 0.202 265 Q C 2.144 177.956 176.000 -0.313 0.000 0.978 265 Q CA 1.813 57.469 55.803 -0.244 0.000 0.844 265 Q CB -0.457 28.268 28.738 -0.021 0.000 0.898 265 Q HN 0.665 nan 8.270 nan 0.000 0.426 266 E N 0.768 120.881 120.200 -0.146 0.000 2.049 266 E HA -0.230 4.122 4.350 0.004 0.000 0.198 266 E C 2.045 178.548 176.600 -0.163 0.000 1.007 266 E CA 1.056 57.399 56.400 -0.096 0.000 0.809 266 E CB -0.067 29.594 29.700 -0.065 0.000 0.749 266 E HN 0.171 nan 8.360 nan 0.000 0.450 267 L N 0.986 122.052 121.223 -0.261 0.000 2.012 267 L HA -0.200 4.143 4.340 0.004 0.000 0.210 267 L C 2.203 178.916 176.870 -0.261 0.000 1.073 267 L CA 1.670 56.321 54.840 -0.316 0.000 0.748 267 L CB -0.612 41.127 42.059 -0.533 0.000 0.891 267 L HN 0.273 nan 8.230 nan 0.000 0.431 268 L N -1.078 119.890 121.223 -0.425 0.000 2.079 268 L HA -0.262 4.081 4.340 0.004 0.000 0.210 268 L C 1.631 178.434 176.870 -0.111 0.000 1.081 268 L CA 1.722 56.391 54.840 -0.285 0.000 0.752 268 L CB -0.522 41.210 42.059 -0.545 0.000 0.896 268 L HN 0.524 nan 8.230 nan 0.000 0.433 269 H N -1.899 117.177 119.070 0.010 0.000 2.542 269 H HA 0.205 4.764 4.556 0.004 0.000 0.283 269 H C 1.174 176.511 175.328 0.014 0.000 1.059 269 H CA -0.180 55.882 56.048 0.023 0.000 1.162 269 H CB 0.256 30.028 29.762 0.017 0.000 1.539 269 H HN 0.258 nan 8.280 nan 0.000 0.543 270 G N 0.709 109.557 108.800 0.079 0.000 2.494 270 G HA2 -0.004 3.958 3.960 0.004 0.000 0.270 270 G HA3 -0.004 3.958 3.960 0.004 0.000 0.270 270 G C 0.344 175.277 174.900 0.054 0.000 1.423 270 G CA -0.081 45.049 45.100 0.049 0.000 1.055 270 G HN 0.412 nan 8.290 nan 0.000 0.536 271 D N -1.689 118.732 120.400 0.034 0.000 2.462 271 D HA 0.114 4.757 4.640 0.004 0.000 0.221 271 D C 1.110 177.425 176.300 0.024 0.000 1.173 271 D CA -0.042 53.973 54.000 0.024 0.000 0.831 271 D CB -0.219 40.587 40.800 0.010 0.000 1.001 271 D HN 0.326 nan 8.370 nan 0.000 0.499 272 S N -1.414 114.316 115.700 0.050 0.000 2.624 272 S HA 0.464 4.937 4.470 0.004 0.000 0.263 272 S C 1.714 176.359 174.600 0.077 0.000 1.287 272 S CA -0.133 58.108 58.200 0.068 0.000 0.990 272 S CB 1.361 64.620 63.200 0.099 0.000 0.950 272 S HN 0.108 nan 8.310 nan 0.000 0.561 273 G N 0.115 108.955 108.800 0.067 0.000 2.450 273 G HA2 -0.169 3.794 3.960 0.004 0.000 0.220 273 G HA3 -0.169 3.794 3.960 0.004 0.000 0.220 273 G C 0.990 175.964 174.900 0.124 0.000 1.130 273 G CA 0.622 45.724 45.100 0.003 0.000 0.760 273 G HN 0.693 nan 8.290 nan 0.000 0.557 274 F N 2.358 122.394 119.950 0.144 0.000 2.095 274 F HA -0.027 4.503 4.527 0.004 0.000 0.298 274 F C 2.796 178.790 175.800 0.322 0.000 1.104 274 F CA 1.508 59.703 58.000 0.326 0.000 1.232 274 F CB -0.314 38.848 39.000 0.270 0.000 0.987 274 F HN 0.223 nan 8.300 nan 0.000 0.475 275 A N 0.496 123.592 122.820 0.459 0.000 1.898 275 A HA -0.047 4.275 4.320 0.004 0.000 0.216 275 A C 2.506 180.193 177.584 0.171 0.000 1.181 275 A CA 2.295 54.517 52.037 0.309 0.000 0.620 275 A CB -1.699 17.413 19.000 0.187 0.000 0.819 275 A HN 0.537 nan 8.150 nan 0.000 0.442 276 L N -1.900 119.342 121.223 0.032 0.000 2.012 276 L HA -0.145 4.198 4.340 0.004 0.000 0.210 276 L C 2.681 179.459 176.870 -0.154 0.000 1.073 276 L CA 2.683 57.441 54.840 -0.137 0.000 0.748 276 L CB -2.229 39.632 42.059 -0.330 0.000 0.891 276 L HN 0.589 nan 8.230 nan 0.000 0.431 277 Y N 0.070 120.378 120.300 0.015 0.000 2.263 277 Y HA 0.148 4.701 4.550 0.004 0.000 0.292 277 Y C 2.868 178.953 175.900 0.308 0.000 1.130 277 Y CA 0.903 59.007 58.100 0.007 0.000 1.179 277 Y CB -0.935 37.315 38.460 -0.350 0.000 0.998 277 Y HN 0.378 nan 8.280 nan 0.000 0.532 278 A N 0.266 123.420 122.820 0.556 0.000 1.902 278 A HA -0.246 4.077 4.320 0.004 0.000 0.217 278 A C 2.319 180.104 177.584 0.335 0.000 1.181 278 A CA 1.992 54.375 52.037 0.578 0.000 0.623 278 A CB -0.644 18.627 19.000 0.451 0.000 0.818 278 A HN 0.423 nan 8.150 nan 0.000 0.443 279 K N -0.447 120.078 120.400 0.209 0.000 2.026 279 K HA -0.241 4.082 4.320 0.004 0.000 0.208 279 K C 2.307 178.914 176.600 0.011 0.000 1.048 279 K CA 1.741 58.092 56.287 0.108 0.000 0.929 279 K CB -0.277 32.264 32.500 0.069 0.000 0.713 279 K HN 0.603 nan 8.250 nan 0.000 0.439 280 Q N -0.609 119.152 119.800 -0.065 0.000 2.135 280 Q HA -0.189 4.153 4.340 0.004 0.000 0.204 280 Q C 0.611 176.376 176.000 -0.392 0.000 0.981 280 Q CA 1.603 57.247 55.803 -0.266 0.000 0.856 280 Q CB 0.024 28.521 28.738 -0.401 0.000 0.902 280 Q HN 0.457 nan 8.270 nan 0.000 0.425 281 Y N -1.074 119.197 120.300 -0.047 0.000 2.524 281 Y HA 0.341 4.893 4.550 0.004 0.000 0.266 281 Y C 1.039 176.600 175.900 -0.564 0.000 1.180 281 Y CA 0.183 58.112 58.100 -0.283 0.000 1.244 281 Y CB 0.895 39.174 38.460 -0.301 0.000 1.125 281 Y HN 0.241 nan 8.280 nan 0.000 0.524 282 G N -0.326 108.381 108.800 -0.155 0.000 2.198 282 G HA2 -0.346 3.616 3.960 0.004 0.000 0.257 282 G HA3 -0.346 3.616 3.960 0.004 0.000 0.257 282 G C 0.059 175.022 174.900 0.104 0.000 1.042 282 G CA 0.349 45.431 45.100 -0.030 0.000 0.791 282 G HN 0.427 nan 8.290 nan 0.000 0.502 283 Y N -1.160 119.317 120.300 0.295 0.000 2.467 283 Y HA 0.567 5.120 4.550 0.004 0.000 0.250 283 Y C 2.109 178.150 175.900 0.235 0.000 1.155 283 Y CA -0.290 57.972 58.100 0.271 0.000 1.249 283 Y CB 0.207 38.825 38.460 0.264 0.000 1.146 283 Y HN 0.494 nan 8.280 nan 0.000 0.524 284 A N -0.369 122.657 122.820 0.342 0.000 2.423 284 A HA 0.616 4.938 4.320 0.004 0.000 0.246 284 A C 1.276 179.043 177.584 0.304 0.000 1.278 284 A CA 0.513 52.735 52.037 0.308 0.000 0.903 284 A CB -0.624 18.548 19.000 0.286 0.000 0.997 284 A HN 0.427 nan 8.150 nan 0.000 0.510 285 G N 0.000 108.953 108.800 0.255 0.000 5.446 285 G HA2 0.000 3.963 3.960 0.004 0.000 0.244 285 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 285 G CA 0.000 45.222 45.100 0.203 0.000 0.502 285 G HN 0.000 nan 8.290 nan 0.000 0.925