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 3crt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSPILGYWKI KGLVQPTRLL LEYLEEKYEE HLYERDEGDK WRNKKFELGC DATA SEQUENCE EFPNLPYYID GDVKLTQSMA IIRYIADKHN MLGGCPKERA EISMLEGAVL DATA SEQUENCE DIRYGVSRIA YSKDFETLKV DFLSKLPEML KMFEDRLCHK TYLNGDHVTH DATA SEQUENCE PDFMLYDALD VVLYMDPMCL DAFPKLVCFK KRIEAIPQID KYLKSSKYIA DATA SEQUENCE WPLQGWQATF GGGD 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 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 S N 1.569 117.275 115.700 0.010 0.000 2.605 2 S HA 0.568 5.041 4.470 0.006 0.000 0.324 2 S C -3.028 171.565 174.600 -0.011 0.000 0.978 2 S CA -0.790 57.419 58.200 0.016 0.000 0.864 2 S CB 1.446 64.656 63.200 0.016 0.000 1.095 2 S HN 0.155 nan 8.310 nan 0.000 0.460 3 P HA 0.337 nan 4.420 nan 0.000 0.269 3 P C -0.860 176.343 177.300 -0.162 0.000 1.215 3 P CA -0.406 62.592 63.100 -0.169 0.000 0.780 3 P CB 0.316 31.913 31.700 -0.172 0.000 0.898 4 I N 2.502 122.879 120.570 -0.322 0.000 2.465 4 I HA 0.341 4.515 4.170 0.006 0.000 0.291 4 I C 0.195 176.185 176.117 -0.211 0.000 1.014 4 I CA -0.844 60.316 61.300 -0.234 0.000 1.093 4 I CB 1.546 39.350 38.000 -0.327 0.000 1.267 4 I HN 0.328 nan 8.210 nan 0.000 0.431 5 L N 5.498 126.698 121.223 -0.039 0.000 2.294 5 L HA 0.659 5.002 4.340 0.006 0.000 0.283 5 L C -0.026 176.724 176.870 -0.199 0.000 1.015 5 L CA -0.254 54.601 54.840 0.025 0.000 0.831 5 L CB 1.432 43.583 42.059 0.154 0.000 1.217 5 L HN 0.742 nan 8.230 nan 0.000 0.420 6 G N 3.133 111.563 108.800 -0.617 0.000 2.379 6 G HA2 0.533 4.497 3.960 0.006 0.000 0.327 6 G HA3 0.533 4.497 3.960 0.006 0.000 0.327 6 G C -1.928 172.693 174.900 -0.466 0.000 1.145 6 G CA -0.162 44.457 45.100 -0.802 0.000 0.905 6 G HN 0.548 nan 8.290 nan 0.000 0.466 7 Y N 0.174 120.282 120.300 -0.320 0.000 2.814 7 Y HA 0.428 4.981 4.550 0.006 0.000 0.348 7 Y C -1.286 174.532 175.900 -0.137 0.000 1.245 7 Y CA -1.973 55.932 58.100 -0.325 0.000 1.086 7 Y CB 0.619 38.974 38.460 -0.174 0.000 1.373 7 Y HN 0.667 nan 8.280 nan 0.000 0.451 8 W N 2.871 123.732 121.300 -0.733 0.000 2.112 8 W HA 0.344 5.008 4.660 0.008 0.000 0.349 8 W C 0.363 176.812 176.519 -0.117 0.000 1.289 8 W CA -0.259 56.875 57.345 -0.352 0.000 1.256 8 W CB 0.454 29.538 29.460 -0.627 0.000 1.148 8 W HN 0.355 nan 8.180 nan 0.000 0.590 9 K N 4.133 124.784 120.400 0.418 0.000 2.480 9 K HA 0.201 4.525 4.320 0.006 0.000 0.241 9 K C -0.597 176.062 176.600 0.097 0.000 1.261 9 K CA 0.052 56.514 56.287 0.291 0.000 1.193 9 K CB -0.991 31.731 32.500 0.370 0.000 1.598 9 K HN 0.458 nan 8.250 nan 0.000 0.278 10 I N -2.754 117.788 120.570 -0.047 0.000 3.279 10 I HA 0.325 4.499 4.170 0.006 0.000 0.315 10 I C 0.163 176.261 176.117 -0.033 0.000 1.225 10 I CA -1.236 59.910 61.300 -0.257 0.000 0.947 10 I CB 1.755 39.390 38.000 -0.609 0.000 1.293 10 I HN -0.069 nan 8.210 nan 0.000 0.468 11 K N 1.594 121.918 120.400 -0.127 0.000 1.975 11 K HA 0.217 4.541 4.320 0.006 0.000 0.210 11 K C 1.285 177.924 176.600 0.066 0.000 1.041 11 K CA 1.526 57.800 56.287 -0.021 0.000 0.942 11 K CB -0.799 31.650 32.500 -0.085 0.000 0.729 11 K HN 0.972 nan 8.250 nan 0.000 0.439 12 G N 1.190 109.993 108.800 0.006 0.000 2.602 12 G HA2 -0.367 3.597 3.960 0.006 0.000 0.317 12 G HA3 -0.367 3.597 3.960 0.006 0.000 0.317 12 G C 0.812 175.732 174.900 0.033 0.000 1.327 12 G CA 0.735 45.890 45.100 0.091 0.000 0.971 12 G HN 0.282 nan 8.290 nan 0.000 0.540 13 L N -0.592 120.627 121.223 -0.007 0.000 2.191 13 L HA 0.000 4.344 4.340 0.006 0.000 0.212 13 L C 2.831 179.537 176.870 -0.273 0.000 1.103 13 L CA 1.166 55.932 54.840 -0.124 0.000 0.769 13 L CB -0.459 41.529 42.059 -0.118 0.000 0.908 13 L HN 0.322 nan 8.230 nan 0.000 0.438 14 V N -1.009 118.588 119.914 -0.527 0.000 3.650 14 V HA -0.095 4.028 4.120 0.006 0.000 0.271 14 V C 2.149 178.143 176.094 -0.166 0.000 1.281 14 V CA 0.537 62.589 62.300 -0.413 0.000 1.120 14 V CB 0.582 32.015 31.823 -0.649 0.000 0.856 14 V HN 0.408 nan 8.190 nan 0.000 0.443 15 Q N 1.566 121.331 119.800 -0.057 0.000 2.112 15 Q HA -0.158 4.186 4.340 0.006 0.000 0.206 15 Q C -0.398 175.633 176.000 0.051 0.000 0.987 15 Q CA 2.707 58.543 55.803 0.055 0.000 0.858 15 Q CB -1.168 27.644 28.738 0.122 0.000 0.905 15 Q HN 0.460 nan 8.270 nan 0.000 0.420 16 P HA -0.075 nan 4.420 nan 0.000 0.218 16 P C 0.917 178.191 177.300 -0.043 0.000 1.149 16 P CA 1.618 64.768 63.100 0.084 0.000 0.817 16 P CB -0.088 31.689 31.700 0.130 0.000 0.785 17 T N -0.818 113.673 114.554 -0.105 0.000 2.777 17 T HA -0.100 4.254 4.350 0.006 0.000 0.266 17 T C 1.798 176.314 174.700 -0.307 0.000 1.040 17 T CA 1.100 63.077 62.100 -0.206 0.000 1.141 17 T CB -0.443 68.284 68.868 -0.234 0.000 0.868 17 T HN 0.136 nan 8.240 nan 0.000 0.444 18 R N 0.571 120.918 120.500 -0.255 0.000 2.091 18 R HA 0.006 4.350 4.340 0.006 0.000 0.238 18 R C 2.454 178.467 176.300 -0.478 0.000 1.136 18 R CA 1.095 57.006 56.100 -0.316 0.000 0.959 18 R CB -0.603 29.659 30.300 -0.064 0.000 0.856 18 R HN 0.380 nan 8.270 nan 0.000 0.437 19 L N 0.580 121.549 121.223 -0.423 0.000 2.046 19 L HA -0.169 4.175 4.340 0.006 0.000 0.208 19 L C 2.564 178.837 176.870 -0.995 0.000 1.077 19 L CA 0.917 55.361 54.840 -0.659 0.000 0.747 19 L CB -0.461 41.290 42.059 -0.513 0.000 0.896 19 L HN 0.264 nan 8.230 nan 0.000 0.432 20 L N -0.293 120.434 121.223 -0.827 0.000 2.046 20 L HA -0.234 4.110 4.340 0.006 0.000 0.208 20 L C 2.552 179.182 176.870 -0.399 0.000 1.077 20 L CA 1.427 55.905 54.840 -0.604 0.000 0.747 20 L CB -0.080 41.857 42.059 -0.204 0.000 0.896 20 L HN 0.250 nan 8.230 nan 0.000 0.432 21 L N -0.093 120.871 121.223 -0.431 0.000 2.083 21 L HA -0.205 4.139 4.340 0.006 0.000 0.209 21 L C 2.651 179.366 176.870 -0.259 0.000 1.083 21 L CA 1.529 56.139 54.840 -0.384 0.000 0.752 21 L CB -0.995 40.665 42.059 -0.665 0.000 0.899 21 L HN 0.236 nan 8.230 nan 0.000 0.433 22 E N -1.560 118.444 120.200 -0.327 0.000 2.107 22 E HA -0.225 4.129 4.350 0.006 0.000 0.191 22 E C 2.178 178.675 176.600 -0.172 0.000 0.982 22 E CA 0.908 57.162 56.400 -0.244 0.000 0.809 22 E CB -0.386 29.039 29.700 -0.459 0.000 0.756 22 E HN 0.514 nan 8.360 nan 0.000 0.459 23 Y N 1.178 121.261 120.300 -0.362 0.000 2.181 23 Y HA -0.170 4.384 4.550 0.006 0.000 0.288 23 Y C 1.799 177.599 175.900 -0.167 0.000 1.146 23 Y CA 1.088 59.052 58.100 -0.227 0.000 1.164 23 Y CB -0.155 38.182 38.460 -0.204 0.000 0.982 23 Y HN -0.061 nan 8.280 nan 0.000 0.515 24 L N 1.118 122.122 121.223 -0.365 0.000 2.554 24 L HA -0.003 4.341 4.340 0.006 0.000 0.226 24 L C 0.660 177.356 176.870 -0.289 0.000 1.137 24 L CA 0.844 55.399 54.840 -0.476 0.000 0.863 24 L CB -1.130 40.545 42.059 -0.640 0.000 0.985 24 L HN 0.219 nan 8.230 nan 0.000 0.451 25 E N -0.577 119.509 120.200 -0.190 0.000 2.476 25 E HA -0.215 4.138 4.350 0.006 0.000 0.251 25 E C -0.034 176.554 176.600 -0.019 0.000 1.130 25 E CA 0.150 56.500 56.400 -0.084 0.000 0.736 25 E CB -1.013 28.636 29.700 -0.084 0.000 1.298 25 E HN 0.410 nan 8.360 nan 0.000 0.400 26 E N 1.089 121.288 120.200 -0.002 0.000 2.313 26 E HA 0.193 4.547 4.350 0.006 0.000 0.276 26 E C 0.118 176.837 176.600 0.200 0.000 1.031 26 E CA -0.213 56.242 56.400 0.092 0.000 0.857 26 E CB 1.190 30.933 29.700 0.071 0.000 1.040 26 E HN 0.126 nan 8.360 nan 0.000 0.408 27 K N 3.039 123.541 120.400 0.172 0.000 2.276 27 K HA 0.215 4.539 4.320 0.006 0.000 0.283 27 K C -1.095 175.664 176.600 0.263 0.000 1.044 27 K CA -0.273 56.105 56.287 0.152 0.000 0.944 27 K CB 0.372 32.914 32.500 0.070 0.000 1.012 27 K HN 0.423 nan 8.250 nan 0.000 0.472 28 Y N 0.167 120.485 120.300 0.030 0.000 2.624 28 Y HA 0.454 5.008 4.550 0.006 0.000 0.334 28 Y C -1.473 174.439 175.900 0.021 0.000 1.155 28 Y CA -1.270 56.850 58.100 0.033 0.000 1.046 28 Y CB 1.023 39.532 38.460 0.081 0.000 1.316 28 Y HN 0.398 nan 8.280 nan 0.000 0.457 29 E N 1.185 121.402 120.200 0.028 0.000 2.281 29 E HA 0.487 4.840 4.350 0.006 0.000 0.262 29 E C -1.356 175.283 176.600 0.065 0.000 0.933 29 E CA -1.008 55.368 56.400 -0.040 0.000 0.809 29 E CB 2.632 32.330 29.700 -0.002 0.000 1.242 29 E HN 0.799 nan 8.360 nan 0.000 0.418 30 E N 0.297 120.534 120.200 0.062 0.000 2.266 30 E HA 0.328 4.682 4.350 0.006 0.000 0.268 30 E C -0.923 175.769 176.600 0.152 0.000 0.879 30 E CA -0.463 56.000 56.400 0.106 0.000 0.762 30 E CB 1.853 31.643 29.700 0.149 0.000 1.199 30 E HN 0.359 nan 8.360 nan 0.000 0.422 31 H N 2.473 121.517 119.070 -0.043 0.000 2.661 31 H HA 0.216 4.776 4.556 0.006 0.000 0.290 31 H C -0.871 174.324 175.328 -0.221 0.000 1.082 31 H CA -0.886 55.070 56.048 -0.154 0.000 1.234 31 H CB 0.611 30.337 29.762 -0.060 0.000 1.387 31 H HN -0.031 nan 8.280 nan 0.000 0.476 32 L N 4.947 126.107 121.223 -0.104 0.000 2.277 32 L HA 0.172 4.515 4.340 0.006 0.000 0.284 32 L C -0.652 176.150 176.870 -0.113 0.000 1.028 32 L CA -0.833 53.990 54.840 -0.028 0.000 0.835 32 L CB -0.397 41.700 42.059 0.064 0.000 1.215 32 L HN 0.564 nan 8.230 nan 0.000 0.425 33 Y N 2.572 122.889 120.300 0.029 0.000 2.436 33 Y HA 0.217 4.770 4.550 0.006 0.000 0.343 33 Y C 1.199 177.307 175.900 0.346 0.000 1.008 33 Y CA -0.317 57.834 58.100 0.085 0.000 1.241 33 Y CB 0.422 38.748 38.460 -0.224 0.000 1.153 33 Y HN 0.500 nan 8.280 nan 0.000 0.521 34 E N 3.159 123.535 120.200 0.294 0.000 2.391 34 E HA 0.023 4.377 4.350 0.006 0.000 0.255 34 E C 1.158 177.678 176.600 -0.133 0.000 1.187 34 E CA -0.392 56.080 56.400 0.119 0.000 0.941 34 E CB 0.562 30.256 29.700 -0.011 0.000 1.010 34 E HN 0.748 nan 8.360 nan 0.000 0.458 35 R N 0.632 120.535 120.500 -0.994 0.000 2.152 35 R HA -0.159 4.184 4.340 0.006 0.000 0.232 35 R C 0.570 176.582 176.300 -0.481 0.000 1.117 35 R CA 2.030 57.321 56.100 -1.349 0.000 0.981 35 R CB -0.331 28.706 30.300 -2.104 0.000 0.870 35 R HN 0.455 nan 8.270 nan 0.000 0.451 36 D N 0.007 120.237 120.400 -0.283 0.000 2.358 36 D HA 0.008 4.652 4.640 0.006 0.000 0.224 36 D C -0.064 176.244 176.300 0.014 0.000 1.123 36 D CA -0.210 53.719 54.000 -0.118 0.000 0.833 36 D CB 0.370 41.102 40.800 -0.114 0.000 0.946 36 D HN 0.428 nan 8.370 nan 0.000 0.505 37 E N 0.013 120.285 120.200 0.119 0.000 2.815 37 E HA 0.201 4.555 4.350 0.006 0.000 0.211 37 E C 1.466 178.296 176.600 0.384 0.000 1.004 37 E CA -0.375 56.167 56.400 0.236 0.000 1.173 37 E CB 0.942 30.797 29.700 0.258 0.000 1.163 37 E HN 0.419 nan 8.360 nan 0.000 0.449 38 G N 2.206 111.217 108.800 0.352 0.000 2.432 38 G HA2 -0.277 3.687 3.960 0.006 0.000 0.219 38 G HA3 -0.277 3.687 3.960 0.006 0.000 0.219 38 G C 1.383 176.465 174.900 0.303 0.000 1.135 38 G CA 1.088 46.456 45.100 0.445 0.000 0.767 38 G HN 0.393 nan 8.290 nan 0.000 0.550 39 D N 0.977 121.494 120.400 0.195 0.000 2.144 39 D HA -0.138 4.506 4.640 0.006 0.000 0.200 39 D C 2.096 178.474 176.300 0.131 0.000 0.978 39 D CA 1.199 55.274 54.000 0.124 0.000 0.833 39 D CB -0.443 40.408 40.800 0.085 0.000 0.961 39 D HN 0.377 nan 8.370 nan 0.000 0.470 40 K N 0.070 120.590 120.400 0.200 0.000 2.063 40 K HA -0.161 4.163 4.320 0.006 0.000 0.208 40 K C 2.243 179.030 176.600 0.312 0.000 1.048 40 K CA 1.300 57.733 56.287 0.242 0.000 0.928 40 K CB -0.400 32.277 32.500 0.296 0.000 0.713 40 K HN 0.428 nan 8.250 nan 0.000 0.442 41 W N 1.160 122.482 121.300 0.035 0.000 2.379 41 W HA -0.194 4.469 4.660 0.006 0.000 0.307 41 W C 1.566 177.974 176.519 -0.186 0.000 1.200 41 W CA 0.551 57.697 57.345 -0.331 0.000 1.297 41 W CB -0.047 29.002 29.460 -0.686 0.000 1.140 41 W HN 0.006 nan 8.180 nan 0.000 0.507 42 R N 0.926 121.207 120.500 -0.366 0.000 2.159 42 R HA -0.201 4.143 4.340 0.006 0.000 0.237 42 R C 1.598 177.716 176.300 -0.303 0.000 1.131 42 R CA 1.704 57.524 56.100 -0.466 0.000 0.982 42 R CB -1.208 28.996 30.300 -0.160 0.000 0.868 42 R HN 0.349 nan 8.270 nan 0.000 0.453 43 N N 0.482 119.091 118.700 -0.152 0.000 2.446 43 N HA -0.065 4.679 4.740 0.006 0.000 0.179 43 N C 1.143 176.593 175.510 -0.099 0.000 1.054 43 N CA 0.870 53.874 53.050 -0.075 0.000 0.905 43 N CB 0.291 38.774 38.487 -0.006 0.000 0.973 43 N HN -0.056 nan 8.380 nan 0.000 0.448 44 K N 0.086 120.382 120.400 -0.173 0.000 2.365 44 K HA 0.076 4.400 4.320 0.006 0.000 0.195 44 K C 1.460 177.819 176.600 -0.401 0.000 1.079 44 K CA 0.024 56.227 56.287 -0.139 0.000 0.979 44 K CB 0.041 32.609 32.500 0.114 0.000 0.929 44 K HN 0.154 nan 8.250 nan 0.000 0.523 45 K N 0.543 120.367 120.400 -0.961 0.000 2.071 45 K HA -0.178 4.145 4.320 0.006 0.000 0.217 45 K C 1.115 177.137 176.600 -0.963 0.000 1.054 45 K CA 1.935 57.312 56.287 -1.517 0.000 0.937 45 K CB -0.151 31.094 32.500 -2.092 0.000 0.719 45 K HN 0.005 nan 8.250 nan 0.000 0.454 46 F N 0.354 120.099 119.950 -0.342 0.000 2.727 46 F HA 0.127 4.658 4.527 0.006 0.000 0.302 46 F C 1.060 176.768 175.800 -0.155 0.000 1.097 46 F CA 0.115 57.989 58.000 -0.211 0.000 1.330 46 F CB 0.363 39.255 39.000 -0.181 0.000 1.084 46 F HN 0.223 nan 8.300 nan 0.000 0.578 47 E N -0.297 119.876 120.200 -0.045 0.000 2.558 47 E HA 0.174 4.528 4.350 0.006 0.000 0.205 47 E C 1.039 177.608 176.600 -0.051 0.000 1.006 47 E CA 0.214 56.597 56.400 -0.028 0.000 0.961 47 E CB -0.281 29.406 29.700 -0.021 0.000 1.044 47 E HN 0.426 nan 8.360 nan 0.000 0.465 48 L N 0.156 121.321 121.223 -0.096 0.000 2.554 48 L HA 0.345 4.689 4.340 0.006 0.000 0.225 48 L C 1.373 178.199 176.870 -0.072 0.000 1.104 48 L CA 0.502 55.276 54.840 -0.110 0.000 0.866 48 L CB 0.331 42.242 42.059 -0.247 0.000 1.047 48 L HN 0.491 nan 8.230 nan 0.000 0.468 49 G N -0.462 108.309 108.800 -0.049 0.000 2.141 49 G HA2 -0.251 3.713 3.960 0.006 0.000 0.242 49 G HA3 -0.251 3.713 3.960 0.006 0.000 0.242 49 G C 0.211 175.099 174.900 -0.021 0.000 0.982 49 G CA -0.114 44.969 45.100 -0.027 0.000 0.662 49 G HN 0.293 nan 8.290 nan 0.000 0.527 50 C N 1.178 120.461 119.300 -0.029 0.000 2.585 50 C HA 0.395 4.859 4.460 0.006 0.000 0.406 50 C C 1.844 176.840 174.990 0.009 0.000 1.312 50 C CA -0.124 58.899 59.018 0.009 0.000 1.924 50 C CB 0.697 28.443 27.740 0.010 0.000 2.578 50 C HN 0.573 nan 8.230 nan 0.000 0.580 51 E N 0.869 121.084 120.200 0.025 0.000 2.216 51 E HA -0.046 4.307 4.350 0.006 0.000 0.192 51 E C -0.356 176.029 176.600 -0.358 0.000 0.988 51 E CA 1.251 57.570 56.400 -0.136 0.000 0.834 51 E CB 0.147 29.794 29.700 -0.088 0.000 0.772 51 E HN 0.720 nan 8.360 nan 0.000 0.479 52 F N 0.696 120.679 119.950 0.055 0.000 2.523 52 F HA 0.303 4.833 4.527 0.006 0.000 0.322 52 F C -2.435 173.413 175.800 0.079 0.000 1.361 52 F CA -2.635 55.408 58.000 0.071 0.000 1.151 52 F CB 0.938 39.976 39.000 0.063 0.000 1.391 52 F HN -0.275 nan 8.300 nan 0.000 0.566 53 P HA -0.043 nan 4.420 nan 0.000 0.259 53 P C -0.306 177.114 177.300 0.200 0.000 1.163 53 P CA 0.883 64.027 63.100 0.073 0.000 0.760 53 P CB 0.362 31.948 31.700 -0.191 0.000 0.762 54 N N 1.745 120.651 118.700 0.343 0.000 3.465 54 N HA 0.412 5.155 4.740 0.006 0.000 0.244 54 N C -1.978 173.664 175.510 0.220 0.000 1.454 54 N CA -0.692 52.561 53.050 0.338 0.000 0.865 54 N CB 0.518 39.141 38.487 0.226 0.000 1.439 54 N HN 0.115 nan 8.380 nan 0.000 0.480 55 L N 1.836 123.057 121.223 -0.004 0.000 2.385 55 L HA 0.632 4.975 4.340 0.006 0.000 0.273 55 L C -2.170 174.780 176.870 0.134 0.000 0.990 55 L CA -1.539 53.197 54.840 -0.174 0.000 0.821 55 L CB 2.112 43.709 42.059 -0.770 0.000 1.279 55 L HN 0.483 nan 8.230 nan 0.000 0.412 56 P HA 0.227 nan 4.420 nan 0.000 0.276 56 P C -1.789 175.549 177.300 0.064 0.000 1.261 56 P CA -0.154 62.941 63.100 -0.008 0.000 0.800 56 P CB 0.938 32.503 31.700 -0.225 0.000 1.066 57 Y N -2.043 118.283 120.300 0.043 0.000 2.553 57 Y HA 0.692 5.246 4.550 0.006 0.000 0.347 57 Y C -1.833 174.151 175.900 0.139 0.000 1.019 57 Y CA -1.692 56.460 58.100 0.086 0.000 1.032 57 Y CB 1.252 39.772 38.460 0.100 0.000 1.284 57 Y HN 0.338 nan 8.280 nan 0.000 0.466 58 Y N 3.578 124.001 120.300 0.205 0.000 2.331 58 Y HA 0.670 5.224 4.550 0.006 0.000 0.326 58 Y C -1.640 174.329 175.900 0.116 0.000 1.020 58 Y CA -1.665 56.499 58.100 0.105 0.000 1.136 58 Y CB 1.174 39.654 38.460 0.032 0.000 1.157 58 Y HN 0.744 nan 8.280 nan 0.000 0.444 59 I N 5.866 126.307 120.570 -0.215 0.000 2.330 59 I HA 0.229 4.403 4.170 0.006 0.000 0.289 59 I C -0.168 175.742 176.117 -0.346 0.000 1.001 59 I CA -0.217 60.980 61.300 -0.172 0.000 1.193 59 I CB 1.542 39.510 38.000 -0.053 0.000 1.345 59 I HN 0.608 nan 8.210 nan 0.000 0.461 60 D N 3.885 124.160 120.400 -0.208 0.000 2.433 60 D HA 0.171 4.815 4.640 0.006 0.000 0.211 60 D C 1.447 177.739 176.300 -0.013 0.000 1.114 60 D CA 0.681 54.615 54.000 -0.109 0.000 0.837 60 D CB 0.651 41.531 40.800 0.133 0.000 0.984 60 D HN 0.792 nan 8.370 nan 0.000 0.505 61 G N 0.835 109.623 108.800 -0.021 0.000 2.212 61 G HA2 -0.306 3.657 3.960 0.006 0.000 0.266 61 G HA3 -0.306 3.657 3.960 0.006 0.000 0.266 61 G C 0.985 175.898 174.900 0.022 0.000 0.978 61 G CA 0.610 45.712 45.100 0.002 0.000 0.632 61 G HN 0.443 nan 8.290 nan 0.000 0.537 62 D N -1.038 119.386 120.400 0.040 0.000 2.469 62 D HA 0.362 5.006 4.640 0.006 0.000 0.240 62 D C 0.589 176.902 176.300 0.022 0.000 1.087 62 D CA 1.117 55.154 54.000 0.061 0.000 0.876 62 D CB 1.200 42.084 40.800 0.141 0.000 1.160 62 D HN 0.581 nan 8.370 nan 0.000 0.497 63 V N 0.466 120.370 119.914 -0.017 0.000 3.178 63 V HA 0.377 4.501 4.120 0.006 0.000 0.302 63 V C -1.686 174.378 176.094 -0.050 0.000 1.262 63 V CA -0.674 61.582 62.300 -0.073 0.000 1.030 63 V CB 2.365 34.044 31.823 -0.242 0.000 1.074 63 V HN -0.243 nan 8.190 nan 0.000 0.438 64 K N 4.653 125.037 120.400 -0.027 0.000 2.533 64 K HA 0.441 4.765 4.320 0.006 0.000 0.207 64 K C -1.027 175.596 176.600 0.039 0.000 1.052 64 K CA -0.367 55.924 56.287 0.007 0.000 1.030 64 K CB 1.119 33.622 32.500 0.005 0.000 1.522 64 K HN 0.495 nan 8.250 nan 0.000 0.543 65 L N 1.444 122.698 121.223 0.051 0.000 2.357 65 L HA 0.316 4.659 4.340 0.006 0.000 0.273 65 L C 1.247 178.205 176.870 0.147 0.000 1.080 65 L CA 0.485 55.362 54.840 0.063 0.000 0.803 65 L CB 1.462 43.511 42.059 -0.017 0.000 1.174 65 L HN 0.583 nan 8.230 nan 0.000 0.443 66 T N -1.033 113.600 114.554 0.130 0.000 3.238 66 T HA 0.167 4.521 4.350 0.006 0.000 0.242 66 T C 0.403 175.163 174.700 0.101 0.000 0.980 66 T CA -0.407 61.790 62.100 0.162 0.000 1.235 66 T CB -0.244 68.744 68.868 0.201 0.000 1.069 66 T HN 0.419 nan 8.240 nan 0.000 0.407 67 Q N 2.912 122.748 119.800 0.061 0.000 2.308 67 Q HA 0.067 4.411 4.340 0.006 0.000 0.313 67 Q C 1.754 177.760 176.000 0.010 0.000 1.075 67 Q CA 0.610 56.433 55.803 0.033 0.000 0.995 67 Q CB 1.159 29.897 28.738 0.001 0.000 1.107 67 Q HN 0.736 nan 8.270 nan 0.000 0.380 68 S N 2.408 118.109 115.700 0.003 0.000 2.380 68 S HA -0.273 4.201 4.470 0.006 0.000 0.229 68 S C 1.606 176.184 174.600 -0.035 0.000 1.043 68 S CA 1.502 59.677 58.200 -0.042 0.000 1.038 68 S CB -0.051 63.116 63.200 -0.054 0.000 0.872 68 S HN 0.548 nan 8.310 nan 0.000 0.456 69 M N 2.120 121.721 119.600 0.001 0.000 2.229 69 M HA 0.313 4.797 4.480 0.006 0.000 0.264 69 M C 2.350 178.630 176.300 -0.034 0.000 1.063 69 M CA 0.898 56.195 55.300 -0.005 0.000 1.114 69 M CB -1.330 31.282 32.600 0.019 0.000 1.387 69 M HN 0.512 nan 8.290 nan 0.000 0.420 70 A N -0.540 122.264 122.820 -0.026 0.000 1.930 70 A HA -0.083 4.240 4.320 0.006 0.000 0.217 70 A C 2.192 179.759 177.584 -0.029 0.000 1.175 70 A CA 1.329 53.350 52.037 -0.026 0.000 0.627 70 A CB -0.816 18.168 19.000 -0.027 0.000 0.815 70 A HN 0.480 nan 8.150 nan 0.000 0.443 71 I N -0.931 119.606 120.570 -0.056 0.000 2.163 71 I HA -0.200 3.974 4.170 0.006 0.000 0.240 71 I C 2.337 178.350 176.117 -0.173 0.000 1.081 71 I CA 1.198 62.434 61.300 -0.107 0.000 1.353 71 I CB -0.226 37.695 38.000 -0.132 0.000 1.054 71 I HN 0.362 nan 8.210 nan 0.000 0.407 72 I N 1.129 121.593 120.570 -0.177 0.000 2.208 72 I HA -0.280 3.894 4.170 0.006 0.000 0.245 72 I C 2.594 178.521 176.117 -0.317 0.000 1.097 72 I CA 1.745 62.909 61.300 -0.227 0.000 1.363 72 I CB -0.394 37.516 38.000 -0.150 0.000 1.051 72 I HN 0.070 nan 8.210 nan 0.000 0.413 73 R N -1.237 119.083 120.500 -0.300 0.000 2.092 73 R HA -0.206 4.138 4.340 0.006 0.000 0.231 73 R C 2.323 178.541 176.300 -0.136 0.000 1.119 73 R CA 1.663 57.572 56.100 -0.318 0.000 0.970 73 R CB -0.736 29.462 30.300 -0.171 0.000 0.864 73 R HN 0.447 nan 8.270 nan 0.000 0.440 74 Y N 1.677 121.868 120.300 -0.181 0.000 2.145 74 Y HA -0.175 4.378 4.550 0.006 0.000 0.286 74 Y C 1.926 177.756 175.900 -0.117 0.000 1.145 74 Y CA 1.330 59.357 58.100 -0.121 0.000 1.148 74 Y CB -0.290 38.107 38.460 -0.105 0.000 0.981 74 Y HN -0.103 nan 8.280 nan 0.000 0.507 75 I N 0.179 120.581 120.570 -0.280 0.000 2.286 75 I HA -0.325 3.848 4.170 0.006 0.000 0.248 75 I C 2.631 178.666 176.117 -0.138 0.000 1.115 75 I CA 1.315 62.438 61.300 -0.295 0.000 1.392 75 I CB -0.716 37.104 38.000 -0.300 0.000 1.065 75 I HN 0.339 nan 8.210 nan 0.000 0.418 76 A N 0.042 122.775 122.820 -0.145 0.000 1.929 76 A HA -0.240 4.084 4.320 0.006 0.000 0.216 76 A C 2.031 179.596 177.584 -0.032 0.000 1.176 76 A CA 1.888 53.896 52.037 -0.048 0.000 0.628 76 A CB -0.532 18.422 19.000 -0.078 0.000 0.816 76 A HN 0.365 nan 8.150 nan 0.000 0.444 77 D N -0.139 120.197 120.400 -0.107 0.000 2.144 77 D HA -0.123 4.521 4.640 0.006 0.000 0.199 77 D C 1.863 178.077 176.300 -0.143 0.000 0.984 77 D CA 1.261 55.204 54.000 -0.094 0.000 0.834 77 D CB -0.152 40.602 40.800 -0.077 0.000 0.955 77 D HN 0.444 nan 8.370 nan 0.000 0.465 78 K N -0.836 119.405 120.400 -0.264 0.000 2.147 78 K HA -0.112 4.212 4.320 0.006 0.000 0.205 78 K C 1.344 177.746 176.600 -0.330 0.000 1.049 78 K CA 0.872 56.961 56.287 -0.330 0.000 0.936 78 K CB -0.066 32.175 32.500 -0.433 0.000 0.722 78 K HN 0.427 nan 8.250 nan 0.000 0.446 79 H N 0.400 119.392 119.070 -0.130 0.000 2.505 79 H HA 0.141 4.700 4.556 0.006 0.000 0.289 79 H C -0.256 175.038 175.328 -0.056 0.000 1.052 79 H CA -0.104 55.895 56.048 -0.082 0.000 1.156 79 H CB 0.312 30.032 29.762 -0.070 0.000 1.507 79 H HN 0.211 nan 8.280 nan 0.000 0.548 80 N N 0.684 119.387 118.700 0.006 0.000 2.740 80 N HA -0.190 4.554 4.740 0.006 0.000 0.248 80 N C 0.538 176.065 175.510 0.028 0.000 1.062 80 N CA 0.726 53.777 53.050 0.002 0.000 0.704 80 N CB -1.661 36.817 38.487 -0.014 0.000 0.968 80 N HN 0.509 nan 8.380 nan 0.000 0.547 81 M N -0.967 118.665 119.600 0.053 0.000 2.333 81 M HA 0.143 4.627 4.480 0.006 0.000 0.257 81 M C 1.313 177.669 176.300 0.093 0.000 1.078 81 M CA -0.210 55.135 55.300 0.075 0.000 1.005 81 M CB 0.286 32.954 32.600 0.114 0.000 1.444 81 M HN -0.035 nan 8.290 nan 0.000 0.496 82 L N 0.369 121.634 121.223 0.071 0.000 2.291 82 L HA 0.159 4.503 4.340 0.006 0.000 0.214 82 L C 1.206 178.119 176.870 0.071 0.000 1.120 82 L CA 1.286 56.179 54.840 0.089 0.000 0.799 82 L CB -0.696 41.395 42.059 0.052 0.000 0.925 82 L HN 0.415 nan 8.230 nan 0.000 0.446 83 G N -3.200 105.627 108.800 0.046 0.000 2.564 83 G HA2 0.390 4.353 3.960 0.006 0.000 0.139 83 G HA3 0.390 4.353 3.960 0.006 0.000 0.139 83 G C 0.255 175.167 174.900 0.021 0.000 1.147 83 G CA 0.101 45.221 45.100 0.034 0.000 1.031 83 G HN 0.134 nan 8.290 nan 0.000 0.482 84 G N -1.528 107.282 108.800 0.017 0.000 3.732 84 G HA2 0.506 4.470 3.960 0.006 0.000 0.165 84 G HA3 0.506 4.470 3.960 0.006 0.000 0.165 84 G C 0.431 175.337 174.900 0.010 0.000 1.337 84 G CA 1.485 46.591 45.100 0.010 0.000 0.830 84 G HN 2.080 nan 8.290 nan 0.000 0.771 85 C N -2.088 117.219 119.300 0.012 0.000 3.291 85 C HA 0.753 5.216 4.460 0.006 0.000 0.316 85 C C -1.947 173.050 174.990 0.012 0.000 1.391 85 C CA -1.527 57.497 59.018 0.011 0.000 1.394 85 C CB 1.516 29.261 27.740 0.009 0.000 1.744 85 C HN 0.038 nan 8.230 nan 0.000 0.461 86 P HA -0.146 nan 4.420 nan 0.000 0.216 86 P C 1.568 178.874 177.300 0.010 0.000 1.150 86 P CA 1.867 64.973 63.100 0.010 0.000 0.843 86 P CB 0.081 31.786 31.700 0.008 0.000 0.787 87 K N 0.285 120.690 120.400 0.008 0.000 2.057 87 K HA -0.212 4.112 4.320 0.006 0.000 0.207 87 K C 2.179 178.784 176.600 0.008 0.000 1.049 87 K CA 1.588 57.878 56.287 0.006 0.000 0.931 87 K CB -0.260 32.243 32.500 0.005 0.000 0.714 87 K HN 0.035 nan 8.250 nan 0.000 0.440 88 E N 0.119 120.326 120.200 0.012 0.000 2.107 88 E HA -0.187 4.167 4.350 0.006 0.000 0.191 88 E C 2.124 178.736 176.600 0.019 0.000 0.982 88 E CA 0.762 57.172 56.400 0.016 0.000 0.809 88 E CB 0.119 29.831 29.700 0.020 0.000 0.756 88 E HN 0.176 nan 8.360 nan 0.000 0.459 89 R N 0.026 120.539 120.500 0.022 0.000 2.081 89 R HA -0.088 4.256 4.340 0.006 0.000 0.235 89 R C 2.190 178.505 176.300 0.025 0.000 1.131 89 R CA 1.513 57.631 56.100 0.030 0.000 0.960 89 R CB -0.275 30.041 30.300 0.027 0.000 0.856 89 R HN 0.225 nan 8.270 nan 0.000 0.436 90 A N -0.015 122.814 122.820 0.015 0.000 1.929 90 A HA -0.156 4.168 4.320 0.006 0.000 0.216 90 A C 1.979 179.563 177.584 0.001 0.000 1.176 90 A CA 1.531 53.573 52.037 0.008 0.000 0.628 90 A CB -0.396 18.605 19.000 0.003 0.000 0.816 90 A HN 0.337 nan 8.150 nan 0.000 0.444 91 E N 0.401 120.601 120.200 -0.000 0.000 2.085 91 E HA -0.155 4.199 4.350 0.006 0.000 0.194 91 E C 1.671 178.263 176.600 -0.014 0.000 0.994 91 E CA 1.573 57.967 56.400 -0.009 0.000 0.801 91 E CB -0.349 29.349 29.700 -0.003 0.000 0.743 91 E HN 0.642 nan 8.360 nan 0.000 0.453 92 I N -0.206 120.361 120.570 -0.006 0.000 2.315 92 I HA -0.195 3.978 4.170 0.006 0.000 0.248 92 I C 2.143 178.246 176.117 -0.023 0.000 1.117 92 I CA 0.933 62.218 61.300 -0.026 0.000 1.404 92 I CB -0.120 37.881 38.000 0.002 0.000 1.071 92 I HN 0.046 nan 8.210 nan 0.000 0.419 93 S N 0.279 115.987 115.700 0.013 0.000 2.453 93 S HA -0.103 4.371 4.470 0.006 0.000 0.231 93 S C 1.920 176.519 174.600 -0.001 0.000 1.005 93 S CA 0.951 59.165 58.200 0.023 0.000 0.949 93 S CB -0.130 63.087 63.200 0.030 0.000 0.774 93 S HN 0.406 nan 8.310 nan 0.000 0.510 94 M N 0.908 120.500 119.600 -0.014 0.000 2.156 94 M HA 0.004 4.487 4.480 0.006 0.000 0.264 94 M C 1.622 177.906 176.300 -0.028 0.000 1.067 94 M CA 1.372 56.655 55.300 -0.028 0.000 1.131 94 M CB -0.182 32.394 32.600 -0.040 0.000 1.368 94 M HN 0.247 nan 8.290 nan 0.000 0.416 95 L N 0.161 121.372 121.223 -0.021 0.000 2.046 95 L HA -0.211 4.132 4.340 0.006 0.000 0.208 95 L C 2.315 179.212 176.870 0.046 0.000 1.077 95 L CA 1.462 56.318 54.840 0.026 0.000 0.747 95 L CB -0.853 41.211 42.059 0.008 0.000 0.896 95 L HN 0.372 nan 8.230 nan 0.000 0.432 96 E N 0.175 120.365 120.200 -0.015 0.000 2.033 96 E HA -0.239 4.114 4.350 0.006 0.000 0.199 96 E C 2.186 178.779 176.600 -0.012 0.000 1.011 96 E CA 1.384 57.775 56.400 -0.014 0.000 0.815 96 E CB -0.475 29.237 29.700 0.020 0.000 0.755 96 E HN 0.577 nan 8.360 nan 0.000 0.451 97 G N 1.015 109.804 108.800 -0.019 0.000 2.440 97 G HA2 -0.287 3.677 3.960 0.006 0.000 0.218 97 G HA3 -0.287 3.677 3.960 0.006 0.000 0.218 97 G C 1.696 176.589 174.900 -0.011 0.000 1.154 97 G CA 1.133 46.208 45.100 -0.041 0.000 0.767 97 G HN 0.366 nan 8.290 nan 0.000 0.552 98 A N 0.466 123.309 122.820 0.038 0.000 1.902 98 A HA 0.037 4.361 4.320 0.006 0.000 0.217 98 A C 2.728 180.486 177.584 0.290 0.000 1.181 98 A CA 2.625 54.725 52.037 0.104 0.000 0.623 98 A CB -0.791 18.192 19.000 -0.028 0.000 0.818 98 A HN 0.957 nan 8.150 nan 0.000 0.443 99 V N -2.730 117.345 119.914 0.268 0.000 2.453 99 V HA -0.131 3.993 4.120 0.006 0.000 0.247 99 V C 2.134 178.235 176.094 0.011 0.000 1.048 99 V CA 1.601 63.946 62.300 0.076 0.000 1.049 99 V CB -0.965 30.814 31.823 -0.074 0.000 0.672 99 V HN 0.242 nan 8.190 nan 0.000 0.457 100 L N 1.178 122.361 121.223 -0.067 0.000 2.127 100 L HA -0.113 4.231 4.340 0.006 0.000 0.211 100 L C 2.348 179.151 176.870 -0.112 0.000 1.089 100 L CA 1.911 56.604 54.840 -0.244 0.000 0.757 100 L CB -1.616 40.149 42.059 -0.490 0.000 0.899 100 L HN 0.390 nan 8.230 nan 0.000 0.434 101 D N -0.683 119.717 120.400 0.001 0.000 2.182 101 D HA -0.167 4.477 4.640 0.006 0.000 0.201 101 D C 2.350 178.765 176.300 0.191 0.000 0.986 101 D CA 1.119 55.173 54.000 0.091 0.000 0.847 101 D CB 0.196 41.047 40.800 0.084 0.000 0.942 101 D HN 0.344 nan 8.370 nan 0.000 0.467 102 I N -0.071 120.611 120.570 0.186 0.000 2.296 102 I HA -0.142 4.031 4.170 0.006 0.000 0.242 102 I C 2.463 178.732 176.117 0.252 0.000 1.087 102 I CA 0.323 61.792 61.300 0.282 0.000 1.393 102 I CB -0.023 38.082 38.000 0.175 0.000 1.093 102 I HN -0.152 nan 8.210 nan 0.000 0.421 103 R N 0.594 121.194 120.500 0.167 0.000 2.091 103 R HA -0.203 4.141 4.340 0.006 0.000 0.238 103 R C 2.170 178.638 176.300 0.280 0.000 1.136 103 R CA 1.952 58.164 56.100 0.187 0.000 0.959 103 R CB -0.640 29.767 30.300 0.177 0.000 0.856 103 R HN 0.255 nan 8.270 nan 0.000 0.437 104 Y N -0.685 119.634 120.300 0.032 0.000 2.337 104 Y HA 0.194 4.748 4.550 0.006 0.000 0.293 104 Y C 2.267 178.152 175.900 -0.024 0.000 1.123 104 Y CA 0.891 59.002 58.100 0.018 0.000 1.201 104 Y CB -0.964 37.521 38.460 0.040 0.000 1.011 104 Y HN 0.239 nan 8.280 nan 0.000 0.545 105 G N -0.706 108.185 108.800 0.152 0.000 2.450 105 G HA2 -0.186 3.778 3.960 0.006 0.000 0.220 105 G HA3 -0.186 3.778 3.960 0.006 0.000 0.220 105 G C 1.786 176.384 174.900 -0.502 0.000 1.130 105 G CA 1.377 46.472 45.100 -0.008 0.000 0.760 105 G HN 0.296 nan 8.290 nan 0.000 0.557 106 V N 0.615 120.231 119.914 -0.496 0.000 2.331 106 V HA -0.093 4.031 4.120 0.006 0.000 0.242 106 V C 3.027 179.003 176.094 -0.196 0.000 1.034 106 V CA 1.994 63.983 62.300 -0.517 0.000 1.027 106 V CB -0.409 31.245 31.823 -0.282 0.000 0.667 106 V HN 0.341 nan 8.190 nan 0.000 0.457 107 S N -0.529 115.125 115.700 -0.076 0.000 2.399 107 S HA -0.207 4.267 4.470 0.006 0.000 0.231 107 S C 2.092 176.711 174.600 0.032 0.000 1.022 107 S CA 1.394 59.585 58.200 -0.015 0.000 0.983 107 S CB -0.360 62.814 63.200 -0.043 0.000 0.803 107 S HN 0.425 nan 8.310 nan 0.000 0.480 108 R N 0.880 121.371 120.500 -0.015 0.000 2.096 108 R HA -0.069 4.275 4.340 0.006 0.000 0.235 108 R C 2.186 178.520 176.300 0.057 0.000 1.127 108 R CA 1.551 57.661 56.100 0.017 0.000 0.968 108 R CB -0.334 29.976 30.300 0.018 0.000 0.861 108 R HN 0.616 nan 8.270 nan 0.000 0.440 109 I N -2.557 118.030 120.570 0.028 0.000 3.035 109 I HA 0.231 4.405 4.170 0.006 0.000 0.271 109 I C 0.700 176.943 176.117 0.209 0.000 1.190 109 I CA -0.100 61.268 61.300 0.114 0.000 1.472 109 I CB -0.210 37.837 38.000 0.079 0.000 1.116 109 I HN -0.146 nan 8.210 nan 0.000 0.443 110 A N 1.060 123.919 122.820 0.064 0.000 2.537 110 A HA 0.204 4.527 4.320 0.006 0.000 0.260 110 A C 0.004 177.454 177.584 -0.223 0.000 1.082 110 A CA 0.470 52.352 52.037 -0.257 0.000 0.765 110 A CB -0.804 17.851 19.000 -0.575 0.000 1.019 110 A HN 0.616 nan 8.150 nan 0.000 0.507 111 Y N 0.052 120.309 120.300 -0.073 0.000 4.136 111 Y HA -0.218 4.335 4.550 0.005 0.000 0.345 111 Y C 1.287 177.189 175.900 0.005 0.000 1.211 111 Y CA 0.972 59.041 58.100 -0.052 0.000 1.584 111 Y CB -1.861 36.565 38.460 -0.056 0.000 0.780 111 Y HN 0.961 nan 8.280 nan 0.000 0.383 112 S N 2.296 118.121 115.700 0.209 0.000 2.568 112 S HA 0.163 4.636 4.470 0.006 0.000 0.282 112 S C 1.358 176.050 174.600 0.153 0.000 1.338 112 S CA 0.197 58.494 58.200 0.161 0.000 1.045 112 S CB 1.101 64.389 63.200 0.146 0.000 0.873 112 S HN 0.425 nan 8.310 nan 0.000 0.516 113 K N 1.982 122.450 120.400 0.114 0.000 2.281 113 K HA -0.062 4.262 4.320 0.006 0.000 0.203 113 K C 0.405 177.072 176.600 0.112 0.000 1.046 113 K CA 1.759 58.108 56.287 0.103 0.000 0.938 113 K CB -0.092 32.452 32.500 0.072 0.000 0.737 113 K HN 0.508 nan 8.250 nan 0.000 0.458 114 D N -0.054 120.411 120.400 0.107 0.000 2.368 114 D HA 0.026 4.670 4.640 0.006 0.000 0.218 114 D C 0.820 177.156 176.300 0.060 0.000 1.112 114 D CA -0.192 53.850 54.000 0.071 0.000 0.834 114 D CB -0.013 40.812 40.800 0.041 0.000 0.953 114 D HN 0.176 nan 8.370 nan 0.000 0.505 115 F N 2.562 122.523 119.950 0.019 0.000 2.115 115 F HA -0.275 4.255 4.527 0.005 0.000 0.300 115 F C 1.964 177.765 175.800 0.003 0.000 1.092 115 F CA 1.594 59.596 58.000 0.003 0.000 1.245 115 F CB 0.252 39.259 39.000 0.011 0.000 0.995 115 F HN -0.162 nan 8.300 nan 0.000 0.481 116 E N -0.033 120.040 120.200 -0.211 0.000 2.118 116 E HA -0.199 4.154 4.350 0.006 0.000 0.195 116 E C 2.334 178.764 176.600 -0.283 0.000 0.992 116 E CA 2.093 58.327 56.400 -0.277 0.000 0.804 116 E CB -0.923 28.770 29.700 -0.013 0.000 0.741 116 E HN 0.675 nan 8.360 nan 0.000 0.458 117 T N -1.627 112.818 114.554 -0.182 0.000 2.976 117 T HA 0.005 4.359 4.350 0.006 0.000 0.257 117 T C 1.954 176.566 174.700 -0.146 0.000 1.051 117 T CA 0.079 62.102 62.100 -0.127 0.000 1.141 117 T CB -0.221 68.611 68.868 -0.059 0.000 0.881 117 T HN -0.064 nan 8.240 nan 0.000 0.461 118 L N 1.715 122.836 121.223 -0.169 0.000 2.131 118 L HA 0.145 4.489 4.340 0.006 0.000 0.210 118 L C 2.646 179.419 176.870 -0.163 0.000 1.092 118 L CA 1.389 56.156 54.840 -0.121 0.000 0.759 118 L CB -0.856 41.159 42.059 -0.074 0.000 0.903 118 L HN 0.308 nan 8.230 nan 0.000 0.435 119 K N -0.443 119.718 120.400 -0.399 0.000 2.097 119 K HA -0.157 4.167 4.320 0.006 0.000 0.206 119 K C 2.169 178.696 176.600 -0.121 0.000 1.049 119 K CA 1.381 57.434 56.287 -0.390 0.000 0.933 119 K CB -0.137 31.867 32.500 -0.825 0.000 0.717 119 K HN 0.218 nan 8.250 nan 0.000 0.442 120 V N 1.574 121.412 119.914 -0.127 0.000 2.548 120 V HA -0.196 3.928 4.120 0.006 0.000 0.249 120 V C 0.909 176.986 176.094 -0.027 0.000 1.055 120 V CA 2.183 64.446 62.300 -0.062 0.000 1.065 120 V CB -0.232 31.555 31.823 -0.060 0.000 0.681 120 V HN 0.345 nan 8.190 nan 0.000 0.462 121 D N -0.484 119.910 120.400 -0.011 0.000 2.123 121 D HA -0.146 4.498 4.640 0.006 0.000 0.200 121 D C 1.762 178.087 176.300 0.041 0.000 0.976 121 D CA 1.549 55.556 54.000 0.012 0.000 0.831 121 D CB -0.279 40.534 40.800 0.022 0.000 0.974 121 D HN 0.557 nan 8.370 nan 0.000 0.469 122 F N 0.783 120.694 119.950 -0.064 0.000 2.102 122 F HA -0.111 4.419 4.527 0.006 0.000 0.298 122 F C 1.794 177.571 175.800 -0.037 0.000 1.105 122 F CA 0.874 58.846 58.000 -0.046 0.000 1.239 122 F CB -0.246 38.718 39.000 -0.060 0.000 0.991 122 F HN -0.098 nan 8.300 nan 0.000 0.474 123 L N 0.575 121.705 121.223 -0.154 0.000 2.201 123 L HA -0.125 4.219 4.340 0.006 0.000 0.212 123 L C 2.761 179.521 176.870 -0.183 0.000 1.105 123 L CA 1.863 56.569 54.840 -0.225 0.000 0.775 123 L CB -1.247 40.787 42.059 -0.041 0.000 0.913 123 L HN 0.439 nan 8.230 nan 0.000 0.440 124 S N -0.640 114.986 115.700 -0.124 0.000 2.428 124 S HA -0.149 4.324 4.470 0.006 0.000 0.230 124 S C 1.656 176.195 174.600 -0.101 0.000 1.014 124 S CA 0.850 58.999 58.200 -0.084 0.000 0.957 124 S CB -0.303 62.867 63.200 -0.050 0.000 0.784 124 S HN 0.657 nan 8.310 nan 0.000 0.499 125 K N 0.507 120.812 120.400 -0.159 0.000 2.353 125 K HA 0.359 4.683 4.320 0.006 0.000 0.195 125 K C 1.929 178.399 176.600 -0.216 0.000 1.031 125 K CA -0.146 56.054 56.287 -0.146 0.000 1.079 125 K CB -0.285 32.153 32.500 -0.103 0.000 0.857 125 K HN 0.276 nan 8.250 nan 0.000 0.535 126 L N 1.824 122.830 121.223 -0.362 0.000 2.042 126 L HA -0.101 4.243 4.340 0.006 0.000 0.210 126 L C -0.730 176.031 176.870 -0.183 0.000 1.076 126 L CA 1.795 56.399 54.840 -0.394 0.000 0.749 126 L CB -0.905 40.863 42.059 -0.484 0.000 0.893 126 L HN 0.106 nan 8.230 nan 0.000 0.432 127 P HA -0.223 nan 4.420 nan 0.000 0.216 127 P C 1.328 178.665 177.300 0.061 0.000 1.153 127 P CA 1.403 64.570 63.100 0.112 0.000 0.858 127 P CB -0.025 31.775 31.700 0.166 0.000 0.789 128 E N -0.873 119.325 120.200 -0.004 0.000 2.110 128 E HA -0.161 4.193 4.350 0.006 0.000 0.193 128 E C 1.831 178.394 176.600 -0.062 0.000 0.988 128 E CA 1.144 57.534 56.400 -0.018 0.000 0.804 128 E CB -0.317 29.364 29.700 -0.032 0.000 0.745 128 E HN 0.207 nan 8.360 nan 0.000 0.458 129 M N -0.123 119.426 119.600 -0.085 0.000 2.156 129 M HA -0.136 4.347 4.480 0.006 0.000 0.264 129 M C 2.173 178.437 176.300 -0.059 0.000 1.067 129 M CA 0.650 55.909 55.300 -0.069 0.000 1.131 129 M CB -0.079 32.505 32.600 -0.027 0.000 1.368 129 M HN 0.143 nan 8.290 nan 0.000 0.416 130 L N 0.769 121.884 121.223 -0.180 0.000 2.083 130 L HA -0.184 4.160 4.340 0.006 0.000 0.209 130 L C 2.418 179.031 176.870 -0.428 0.000 1.083 130 L CA 1.747 56.354 54.840 -0.390 0.000 0.752 130 L CB -1.174 40.315 42.059 -0.950 0.000 0.899 130 L HN 0.246 nan 8.230 nan 0.000 0.433 131 K N -0.305 119.922 120.400 -0.289 0.000 2.103 131 K HA -0.179 4.145 4.320 0.006 0.000 0.207 131 K C 1.986 178.547 176.600 -0.066 0.000 1.048 131 K CA 1.506 57.790 56.287 -0.005 0.000 0.930 131 K CB -0.142 32.436 32.500 0.131 0.000 0.716 131 K HN 0.327 nan 8.250 nan 0.000 0.444 132 M N -0.821 118.681 119.600 -0.163 0.000 2.159 132 M HA -0.131 4.353 4.480 0.006 0.000 0.263 132 M C 1.915 178.013 176.300 -0.337 0.000 1.063 132 M CA 1.494 56.627 55.300 -0.278 0.000 1.110 132 M CB -0.330 32.014 32.600 -0.427 0.000 1.374 132 M HN -0.026 nan 8.290 nan 0.000 0.411 133 F N 0.307 120.146 119.950 -0.185 0.000 2.293 133 F HA -0.093 4.438 4.527 0.006 0.000 0.297 133 F C 2.492 178.174 175.800 -0.196 0.000 1.089 133 F CA 1.212 59.081 58.000 -0.219 0.000 1.377 133 F CB -0.516 38.311 39.000 -0.289 0.000 1.051 133 F HN 0.122 nan 8.300 nan 0.000 0.511 134 E N 0.740 120.945 120.200 0.009 0.000 2.077 134 E HA -0.190 4.164 4.350 0.006 0.000 0.193 134 E C 1.705 178.306 176.600 0.002 0.000 0.989 134 E CA 1.828 58.249 56.400 0.035 0.000 0.800 134 E CB -0.271 29.535 29.700 0.177 0.000 0.746 134 E HN 0.184 nan 8.360 nan 0.000 0.452 135 D N -0.358 120.030 120.400 -0.020 0.000 2.097 135 D HA -0.158 4.486 4.640 0.006 0.000 0.195 135 D C 2.018 178.281 176.300 -0.060 0.000 0.989 135 D CA 1.161 55.134 54.000 -0.044 0.000 0.827 135 D CB -0.320 40.450 40.800 -0.049 0.000 0.966 135 D HN 0.050 nan 8.370 nan 0.000 0.456 136 R N 0.755 121.212 120.500 -0.071 0.000 2.091 136 R HA -0.040 4.303 4.340 0.006 0.000 0.238 136 R C 1.997 178.273 176.300 -0.040 0.000 1.136 136 R CA 0.975 57.040 56.100 -0.059 0.000 0.959 136 R CB -0.620 29.632 30.300 -0.080 0.000 0.856 136 R HN 0.193 nan 8.270 nan 0.000 0.437 137 L N -0.099 121.094 121.223 -0.050 0.000 2.599 137 L HA -0.007 4.336 4.340 0.006 0.000 0.230 137 L C 2.250 179.073 176.870 -0.079 0.000 1.141 137 L CA 0.078 54.886 54.840 -0.053 0.000 0.877 137 L CB -0.326 41.699 42.059 -0.057 0.000 1.009 137 L HN 0.402 nan 8.230 nan 0.000 0.447 138 C N -0.104 119.119 119.300 -0.128 0.000 2.429 138 C HA -0.160 4.304 4.460 0.006 0.000 0.277 138 C C 2.155 176.896 174.990 -0.415 0.000 1.262 138 C CA 0.777 59.624 59.018 -0.286 0.000 1.733 138 C CB -0.576 26.944 27.740 -0.367 0.000 2.010 138 C HN 0.554 nan 8.230 nan 0.000 0.483 139 H N -0.282 118.777 119.070 -0.018 0.000 2.567 139 H HA 0.392 4.952 4.556 0.006 0.000 0.267 139 H C -0.458 174.857 175.328 -0.021 0.000 1.148 139 H CA 0.073 56.110 56.048 -0.019 0.000 1.031 139 H CB 0.042 29.795 29.762 -0.016 0.000 1.691 139 H HN 0.573 nan 8.280 nan 0.000 0.588 140 K N 0.120 120.548 120.400 0.047 0.000 2.482 140 K HA 0.259 4.583 4.320 0.006 0.000 0.251 140 K C 0.422 177.003 176.600 -0.032 0.000 0.936 140 K CA -0.364 55.937 56.287 0.023 0.000 0.791 140 K CB 2.615 35.136 32.500 0.035 0.000 1.213 140 K HN -0.184 nan 8.250 nan 0.000 0.428 141 T N 1.168 115.673 114.554 -0.082 0.000 2.737 141 T HA -0.075 4.279 4.350 0.006 0.000 0.265 141 T C 0.296 174.775 174.700 -0.369 0.000 1.038 141 T CA 1.526 63.468 62.100 -0.263 0.000 1.144 141 T CB -0.137 68.510 68.868 -0.368 0.000 0.866 141 T HN 0.366 nan 8.240 nan 0.000 0.434 142 Y N -0.896 119.442 120.300 0.064 0.000 2.631 142 Y HA 0.447 5.001 4.550 0.006 0.000 0.328 142 Y C 0.930 176.859 175.900 0.048 0.000 1.118 142 Y CA -1.441 56.729 58.100 0.116 0.000 1.206 142 Y CB 0.394 38.872 38.460 0.031 0.000 1.337 142 Y HN -0.230 nan 8.280 nan 0.000 0.515 143 L N 0.759 122.101 121.223 0.199 0.000 2.079 143 L HA -0.200 4.144 4.340 0.006 0.000 0.210 143 L C 1.342 178.248 176.870 0.059 0.000 1.081 143 L CA 1.741 56.616 54.840 0.060 0.000 0.752 143 L CB -0.804 41.264 42.059 0.015 0.000 0.896 143 L HN 0.597 nan 8.230 nan 0.000 0.433 144 N N -0.577 118.171 118.700 0.080 0.000 2.273 144 N HA 0.351 5.095 4.740 0.006 0.000 0.231 144 N C 0.384 175.951 175.510 0.094 0.000 1.134 144 N CA 0.636 53.724 53.050 0.064 0.000 0.856 144 N CB 0.400 38.912 38.487 0.041 0.000 1.068 144 N HN 0.339 nan 8.380 nan 0.000 0.510 145 G N -0.145 108.722 108.800 0.111 0.000 2.384 145 G HA2 -0.218 3.746 3.960 0.006 0.000 0.200 145 G HA3 -0.218 3.746 3.960 0.006 0.000 0.200 145 G C -0.264 174.707 174.900 0.118 0.000 1.205 145 G CA -0.080 45.078 45.100 0.097 0.000 1.116 145 G HN 0.195 nan 8.290 nan 0.000 0.547 146 D N 1.050 121.465 120.400 0.025 0.000 2.348 146 D HA 0.080 4.724 4.640 0.006 0.000 0.216 146 D C 0.475 176.680 176.300 -0.158 0.000 0.970 146 D CA 1.027 54.969 54.000 -0.096 0.000 0.889 146 D CB -0.089 40.538 40.800 -0.288 0.000 0.912 146 D HN 0.422 nan 8.370 nan 0.000 0.524 147 H N -0.193 118.979 119.070 0.170 0.000 2.495 147 H HA 0.278 4.838 4.556 0.006 0.000 0.348 147 H C -0.009 175.233 175.328 -0.144 0.000 1.113 147 H CA -0.741 55.328 56.048 0.036 0.000 1.195 147 H CB 1.966 31.747 29.762 0.033 0.000 1.521 147 H HN -0.275 nan 8.280 nan 0.000 0.509 148 V N 3.443 123.154 119.914 -0.338 0.000 2.655 148 V HA 0.080 4.204 4.120 0.006 0.000 0.300 148 V C 0.818 176.760 176.094 -0.253 0.000 1.044 148 V CA 0.350 62.277 62.300 -0.622 0.000 1.095 148 V CB 0.830 32.062 31.823 -0.985 0.000 0.952 148 V HN 0.945 nan 8.190 nan 0.000 0.485 149 T N 0.596 114.999 114.554 -0.253 0.000 2.901 149 T HA 0.380 4.734 4.350 0.006 0.000 0.293 149 T C 1.054 175.680 174.700 -0.123 0.000 1.084 149 T CA -0.259 61.784 62.100 -0.094 0.000 1.008 149 T CB 1.423 70.246 68.868 -0.075 0.000 1.170 149 T HN 0.794 nan 8.240 nan 0.000 0.509 150 H N -0.638 118.436 119.070 0.007 0.000 2.426 150 H HA -0.001 4.558 4.556 0.006 0.000 0.298 150 H C -1.478 173.876 175.328 0.043 0.000 1.107 150 H CA 1.512 57.613 56.048 0.088 0.000 1.298 150 H CB -2.293 27.522 29.762 0.087 0.000 1.377 150 H HN 0.403 nan 8.280 nan 0.000 0.519 151 P HA -0.071 nan 4.420 nan 0.000 0.225 151 P C 1.252 178.483 177.300 -0.114 0.000 1.148 151 P CA 1.360 64.308 63.100 -0.252 0.000 0.779 151 P CB 0.066 31.598 31.700 -0.281 0.000 0.780 152 D N -1.267 119.034 120.400 -0.166 0.000 2.117 152 D HA -0.098 4.546 4.640 0.006 0.000 0.198 152 D C 1.534 177.802 176.300 -0.054 0.000 0.982 152 D CA 1.202 55.164 54.000 -0.064 0.000 0.828 152 D CB -0.490 40.113 40.800 -0.327 0.000 0.967 152 D HN 0.198 nan 8.370 nan 0.000 0.464 153 F N 0.543 120.536 119.950 0.071 0.000 2.325 153 F HA 0.070 4.600 4.527 0.006 0.000 0.299 153 F C 2.488 178.377 175.800 0.147 0.000 1.090 153 F CA 0.449 58.506 58.000 0.095 0.000 1.392 153 F CB -0.503 38.499 39.000 0.004 0.000 1.053 153 F HN -0.122 nan 8.300 nan 0.000 0.521 154 M N -0.771 118.961 119.600 0.219 0.000 2.132 154 M HA -0.176 4.308 4.480 0.006 0.000 0.263 154 M C 2.365 178.702 176.300 0.062 0.000 1.065 154 M CA 1.384 56.761 55.300 0.127 0.000 1.122 154 M CB -0.452 32.184 32.600 0.060 0.000 1.365 154 M HN 0.174 nan 8.290 nan 0.000 0.411 155 L N -0.837 120.389 121.223 0.004 0.000 2.056 155 L HA -0.244 4.100 4.340 0.006 0.000 0.207 155 L C 2.560 179.467 176.870 0.062 0.000 1.078 155 L CA 1.661 56.416 54.840 -0.142 0.000 0.749 155 L CB -0.474 41.369 42.059 -0.361 0.000 0.901 155 L HN 0.283 nan 8.230 nan 0.000 0.433 156 Y N 1.134 121.546 120.300 0.187 0.000 2.128 156 Y HA -0.363 4.191 4.550 0.007 0.000 0.284 156 Y C 2.305 178.297 175.900 0.152 0.000 1.154 156 Y CA 2.280 60.503 58.100 0.205 0.000 1.149 156 Y CB -0.392 38.177 38.460 0.182 0.000 0.976 156 Y HN 0.392 nan 8.280 nan 0.000 0.505 157 D N -0.243 120.234 120.400 0.129 0.000 2.123 157 D HA -0.212 4.432 4.640 0.006 0.000 0.196 157 D C 2.187 178.487 176.300 0.000 0.000 0.992 157 D CA 1.690 55.732 54.000 0.069 0.000 0.833 157 D CB -0.415 40.480 40.800 0.159 0.000 0.954 157 D HN 0.428 nan 8.370 nan 0.000 0.455 158 A N 0.065 122.887 122.820 0.002 0.000 1.902 158 A HA -0.089 4.234 4.320 0.006 0.000 0.217 158 A C 2.433 180.011 177.584 -0.009 0.000 1.181 158 A CA 1.198 53.239 52.037 0.007 0.000 0.623 158 A CB -0.833 18.144 19.000 -0.038 0.000 0.818 158 A HN 0.384 nan 8.150 nan 0.000 0.443 159 L N -0.650 120.523 121.223 -0.083 0.000 2.056 159 L HA -0.188 4.156 4.340 0.006 0.000 0.207 159 L C 2.417 179.243 176.870 -0.073 0.000 1.078 159 L CA 1.761 56.553 54.840 -0.080 0.000 0.749 159 L CB -0.691 41.314 42.059 -0.089 0.000 0.901 159 L HN 0.502 nan 8.230 nan 0.000 0.433 160 D N 0.008 120.305 120.400 -0.172 0.000 2.123 160 D HA -0.171 4.472 4.640 0.006 0.000 0.196 160 D C 2.041 178.449 176.300 0.180 0.000 0.992 160 D CA 1.305 55.256 54.000 -0.081 0.000 0.833 160 D CB 0.155 40.871 40.800 -0.140 0.000 0.954 160 D HN 0.030 nan 8.370 nan 0.000 0.455 161 V N 0.405 120.445 119.914 0.209 0.000 2.323 161 V HA -0.189 3.935 4.120 0.006 0.000 0.244 161 V C 2.720 179.063 176.094 0.415 0.000 1.041 161 V CA 1.588 64.104 62.300 0.359 0.000 1.025 161 V CB -0.553 31.408 31.823 0.229 0.000 0.656 161 V HN 0.389 nan 8.190 nan 0.000 0.451 162 V N -2.026 118.046 119.914 0.264 0.000 2.720 162 V HA -0.132 3.992 4.120 0.006 0.000 0.256 162 V C 2.211 178.440 176.094 0.225 0.000 1.082 162 V CA 1.401 63.857 62.300 0.260 0.000 1.101 162 V CB -0.831 31.118 31.823 0.209 0.000 0.693 162 V HN 0.376 nan 8.190 nan 0.000 0.479 163 L N -1.037 120.279 121.223 0.154 0.000 2.275 163 L HA -0.021 4.323 4.340 0.006 0.000 0.215 163 L C 2.495 179.406 176.870 0.068 0.000 1.119 163 L CA 1.897 56.769 54.840 0.053 0.000 0.790 163 L CB -1.210 40.808 42.059 -0.069 0.000 0.919 163 L HN 0.404 nan 8.230 nan 0.000 0.443 164 Y N -1.270 119.184 120.300 0.258 0.000 2.337 164 Y HA -0.111 4.443 4.550 0.006 0.000 0.293 164 Y C 2.595 178.756 175.900 0.434 0.000 1.123 164 Y CA 0.921 59.218 58.100 0.328 0.000 1.201 164 Y CB -0.088 38.598 38.460 0.377 0.000 1.011 164 Y HN 0.062 nan 8.280 nan 0.000 0.545 165 M N -0.720 119.229 119.600 0.583 0.000 2.288 165 M HA -0.053 4.431 4.480 0.006 0.000 0.266 165 M C -0.540 175.904 176.300 0.241 0.000 1.072 165 M CA 1.479 57.002 55.300 0.373 0.000 1.132 165 M CB 0.538 33.176 32.600 0.064 0.000 1.386 165 M HN 0.040 nan 8.290 nan 0.000 0.432 166 D N -0.973 119.546 120.400 0.198 0.000 2.351 166 D HA 0.246 4.890 4.640 0.006 0.000 0.235 166 D C -2.394 173.964 176.300 0.098 0.000 1.331 166 D CA -1.429 52.648 54.000 0.128 0.000 0.959 166 D CB 1.192 42.049 40.800 0.095 0.000 1.432 166 D HN -0.116 nan 8.370 nan 0.000 0.544 167 P HA -0.055 nan 4.420 nan 0.000 0.224 167 P C 0.985 178.305 177.300 0.035 0.000 1.142 167 P CA 1.156 64.278 63.100 0.036 0.000 0.778 167 P CB 0.111 31.828 31.700 0.028 0.000 0.764 168 M N -2.522 117.106 119.600 0.047 0.000 2.313 168 M HA 0.072 4.555 4.480 0.006 0.000 0.273 168 M C 1.681 178.019 176.300 0.063 0.000 1.049 168 M CA 0.079 55.404 55.300 0.042 0.000 1.004 168 M CB -0.286 32.331 32.600 0.029 0.000 1.461 168 M HN 0.074 nan 8.290 nan 0.000 0.514 169 C N 0.049 119.398 119.300 0.082 0.000 2.409 169 C HA -0.043 4.421 4.460 0.006 0.000 0.288 169 C C 1.836 176.958 174.990 0.220 0.000 1.395 169 C CA 0.319 59.410 59.018 0.121 0.000 1.792 169 C CB -1.456 26.339 27.740 0.092 0.000 1.847 169 C HN 0.588 nan 8.230 nan 0.000 0.534 170 L N 0.346 121.677 121.223 0.180 0.000 2.640 170 L HA 0.235 4.579 4.340 0.006 0.000 0.230 170 L C 0.024 177.004 176.870 0.183 0.000 1.123 170 L CA -0.041 54.956 54.840 0.262 0.000 0.900 170 L CB -0.511 41.641 42.059 0.154 0.000 1.146 170 L HN 0.179 nan 8.230 nan 0.000 0.484 171 D N 1.096 121.544 120.400 0.079 0.000 2.425 171 D HA 0.327 4.971 4.640 0.006 0.000 0.247 171 D C 1.086 177.314 176.300 -0.119 0.000 1.147 171 D CA 0.965 54.962 54.000 -0.006 0.000 0.879 171 D CB 1.408 42.197 40.800 -0.017 0.000 1.179 171 D HN 0.173 nan 8.370 nan 0.000 0.456 172 A N 1.792 124.501 122.820 -0.185 0.000 3.469 172 A HA -0.223 4.101 4.320 0.006 0.000 0.244 172 A C 0.285 177.502 177.584 -0.612 0.000 1.181 172 A CA 0.165 51.959 52.037 -0.405 0.000 1.418 172 A CB -2.107 16.564 19.000 -0.549 0.000 1.060 172 A HN 0.338 nan 8.150 nan 0.000 0.897 173 F N 0.289 120.234 119.950 -0.009 0.000 2.523 173 F HA 0.355 4.886 4.527 0.006 0.000 0.322 173 F C -0.909 174.891 175.800 0.000 0.000 1.361 173 F CA -1.352 56.645 58.000 -0.006 0.000 1.151 173 F CB 1.059 40.057 39.000 -0.003 0.000 1.391 173 F HN 0.048 nan 8.300 nan 0.000 0.566 174 P HA -0.224 nan 4.420 nan 0.000 0.216 174 P C 1.378 178.728 177.300 0.084 0.000 1.150 174 P CA 1.486 64.627 63.100 0.069 0.000 0.837 174 P CB 0.549 32.262 31.700 0.022 0.000 0.786 175 K N -0.709 119.745 120.400 0.090 0.000 2.097 175 K HA -0.063 4.261 4.320 0.006 0.000 0.206 175 K C 2.126 178.793 176.600 0.113 0.000 1.049 175 K CA 0.943 57.274 56.287 0.074 0.000 0.933 175 K CB -1.143 31.383 32.500 0.043 0.000 0.717 175 K HN 0.045 nan 8.250 nan 0.000 0.442 176 L N -0.076 121.223 121.223 0.125 0.000 2.093 176 L HA -0.104 4.240 4.340 0.006 0.000 0.208 176 L C 2.013 178.989 176.870 0.176 0.000 1.085 176 L CA 1.269 56.179 54.840 0.118 0.000 0.755 176 L CB -0.665 41.422 42.059 0.047 0.000 0.904 176 L HN -0.055 nan 8.230 nan 0.000 0.435 177 V N -1.592 118.409 119.914 0.145 0.000 2.358 177 V HA -0.315 3.808 4.120 0.006 0.000 0.246 177 V C 2.547 178.706 176.094 0.109 0.000 1.047 177 V CA 1.654 64.024 62.300 0.117 0.000 1.035 177 V CB -0.599 31.276 31.823 0.087 0.000 0.658 177 V HN 0.516 nan 8.190 nan 0.000 0.452 178 C N -0.588 118.773 119.300 0.102 0.000 2.446 178 C HA -0.123 4.341 4.460 0.006 0.000 0.277 178 C C 2.546 177.584 174.990 0.079 0.000 1.275 178 C CA 0.889 59.948 59.018 0.068 0.000 1.727 178 C CB -1.172 26.595 27.740 0.045 0.000 2.010 178 C HN 0.657 nan 8.230 nan 0.000 0.486 179 F N 2.381 122.325 119.950 -0.009 0.000 2.095 179 F HA -0.215 4.316 4.527 0.006 0.000 0.298 179 F C 2.466 178.304 175.800 0.063 0.000 1.104 179 F CA 2.309 60.302 58.000 -0.010 0.000 1.232 179 F CB -0.405 38.583 39.000 -0.019 0.000 0.987 179 F HN 0.138 nan 8.300 nan 0.000 0.475 180 K N 0.467 120.979 120.400 0.186 0.000 2.103 180 K HA -0.212 4.112 4.320 0.006 0.000 0.207 180 K C 2.061 178.730 176.600 0.116 0.000 1.048 180 K CA 1.704 58.114 56.287 0.204 0.000 0.930 180 K CB -0.165 32.461 32.500 0.210 0.000 0.716 180 K HN 0.283 nan 8.250 nan 0.000 0.444 181 K N -0.001 120.426 120.400 0.046 0.000 2.228 181 K HA -0.079 4.245 4.320 0.006 0.000 0.202 181 K C 2.271 178.838 176.600 -0.055 0.000 1.051 181 K CA 0.721 57.016 56.287 0.014 0.000 0.960 181 K CB 0.017 32.528 32.500 0.019 0.000 0.743 181 K HN 0.127 nan 8.250 nan 0.000 0.458 182 R N 0.965 121.394 120.500 -0.117 0.000 2.075 182 R HA -0.069 4.275 4.340 0.006 0.000 0.232 182 R C 2.041 178.237 176.300 -0.174 0.000 1.126 182 R CA 1.001 57.015 56.100 -0.144 0.000 0.963 182 R CB 0.019 30.195 30.300 -0.206 0.000 0.858 182 R HN 0.045 nan 8.270 nan 0.000 0.435 183 I N 1.540 121.915 120.570 -0.326 0.000 2.226 183 I HA -0.227 3.946 4.170 0.006 0.000 0.245 183 I C 1.767 177.707 176.117 -0.294 0.000 1.100 183 I CA 1.595 62.672 61.300 -0.372 0.000 1.374 183 I CB -1.092 36.560 38.000 -0.580 0.000 1.057 183 I HN 0.291 nan 8.210 nan 0.000 0.413 184 E N 0.827 120.877 120.200 -0.249 0.000 2.268 184 E HA -0.086 4.267 4.350 0.006 0.000 0.195 184 E C 2.126 178.674 176.600 -0.086 0.000 0.995 184 E CA 0.997 57.296 56.400 -0.167 0.000 0.836 184 E CB -0.068 29.603 29.700 -0.049 0.000 0.763 184 E HN 0.472 nan 8.360 nan 0.000 0.491 185 A N 1.081 123.862 122.820 -0.066 0.000 2.123 185 A HA 0.015 4.339 4.320 0.006 0.000 0.214 185 A C 0.942 178.524 177.584 -0.004 0.000 1.152 185 A CA -0.049 51.971 52.037 -0.028 0.000 0.728 185 A CB 0.016 19.003 19.000 -0.022 0.000 0.814 185 A HN 0.047 nan 8.150 nan 0.000 0.464 186 I N 0.923 121.491 120.570 -0.003 0.000 2.742 186 I HA 0.013 4.187 4.170 0.006 0.000 0.287 186 I C -1.423 174.727 176.117 0.055 0.000 1.186 186 I CA -1.475 59.857 61.300 0.053 0.000 1.417 186 I CB 0.133 38.183 38.000 0.083 0.000 1.377 186 I HN 0.023 nan 8.210 nan 0.000 0.556 187 P HA -0.247 nan 4.420 nan 0.000 0.219 187 P C 1.343 178.671 177.300 0.046 0.000 1.158 187 P CA 1.764 64.890 63.100 0.043 0.000 0.895 187 P CB 0.247 31.970 31.700 0.039 0.000 0.792 188 Q N -1.457 118.382 119.800 0.065 0.000 2.124 188 Q HA -0.121 4.222 4.340 0.006 0.000 0.202 188 Q C 2.009 178.049 176.000 0.066 0.000 0.977 188 Q CA 1.349 57.185 55.803 0.055 0.000 0.850 188 Q CB -0.876 27.888 28.738 0.044 0.000 0.901 188 Q HN 0.261 nan 8.270 nan 0.000 0.429 189 I N 0.359 120.965 120.570 0.061 0.000 2.333 189 I HA -0.183 3.991 4.170 0.006 0.000 0.246 189 I C 1.863 177.994 176.117 0.024 0.000 1.106 189 I CA 1.261 62.580 61.300 0.031 0.000 1.411 189 I CB -0.457 37.522 38.000 -0.036 0.000 1.082 189 I HN 0.166 nan 8.210 nan 0.000 0.420 190 D N 0.789 121.191 120.400 0.002 0.000 2.104 190 D HA -0.279 4.364 4.640 0.006 0.000 0.194 190 D C 2.238 178.535 176.300 -0.005 0.000 0.994 190 D CA 1.610 55.600 54.000 -0.016 0.000 0.830 190 D CB -0.031 40.765 40.800 -0.007 0.000 0.959 190 D HN 0.170 nan 8.370 nan 0.000 0.452 191 K N -1.462 118.956 120.400 0.030 0.000 2.057 191 K HA -0.217 4.107 4.320 0.006 0.000 0.207 191 K C 2.190 178.831 176.600 0.069 0.000 1.049 191 K CA 1.104 57.416 56.287 0.041 0.000 0.931 191 K CB -0.376 32.156 32.500 0.053 0.000 0.714 191 K HN 0.244 nan 8.250 nan 0.000 0.440 192 Y N 1.450 121.730 120.300 -0.033 0.000 2.145 192 Y HA -0.161 4.392 4.550 0.006 0.000 0.286 192 Y C 1.644 177.513 175.900 -0.052 0.000 1.145 192 Y CA 1.493 59.584 58.100 -0.016 0.000 1.148 192 Y CB -0.237 38.215 38.460 -0.013 0.000 0.981 192 Y HN -0.003 nan 8.280 nan 0.000 0.507 193 L N 0.092 121.174 121.223 -0.234 0.000 2.191 193 L HA -0.222 4.122 4.340 0.006 0.000 0.212 193 L C 1.866 178.498 176.870 -0.396 0.000 1.103 193 L CA 1.623 56.105 54.840 -0.598 0.000 0.769 193 L CB -0.487 41.284 42.059 -0.479 0.000 0.908 193 L HN 0.180 nan 8.230 nan 0.000 0.438 194 K N -0.279 120.014 120.400 -0.179 0.000 2.404 194 K HA 0.057 4.381 4.320 0.006 0.000 0.194 194 K C 0.974 177.548 176.600 -0.042 0.000 1.023 194 K CA -0.019 56.221 56.287 -0.079 0.000 1.094 194 K CB 0.245 32.721 32.500 -0.041 0.000 0.841 194 K HN 0.305 nan 8.250 nan 0.000 0.523 195 S N -0.158 115.498 115.700 -0.074 0.000 2.707 195 S HA 0.091 4.564 4.470 0.006 0.000 0.276 195 S C 1.367 175.959 174.600 -0.013 0.000 1.179 195 S CA -0.369 57.811 58.200 -0.033 0.000 0.992 195 S CB 1.597 64.789 63.200 -0.013 0.000 1.030 195 S HN 0.144 nan 8.310 nan 0.000 0.554 196 S N 0.377 116.082 115.700 0.008 0.000 2.453 196 S HA -0.030 4.443 4.470 0.006 0.000 0.231 196 S C 1.369 175.981 174.600 0.020 0.000 1.005 196 S CA 0.515 58.726 58.200 0.019 0.000 0.949 196 S CB -0.579 62.634 63.200 0.021 0.000 0.774 196 S HN 0.748 nan 8.310 nan 0.000 0.510 197 K N -0.086 120.324 120.400 0.016 0.000 2.296 197 K HA 0.064 4.387 4.320 0.006 0.000 0.200 197 K C 0.223 176.818 176.600 -0.008 0.000 1.048 197 K CA 0.199 56.524 56.287 0.063 0.000 0.966 197 K CB -0.174 32.460 32.500 0.224 0.000 0.754 197 K HN 0.495 nan 8.250 nan 0.000 0.466 198 Y N 2.033 122.110 120.300 -0.373 0.000 2.632 198 Y HA 0.014 4.568 4.550 0.006 0.000 0.329 198 Y C -0.102 175.744 175.900 -0.089 0.000 1.174 198 Y CA -0.421 57.439 58.100 -0.400 0.000 1.469 198 Y CB 0.140 38.348 38.460 -0.420 0.000 1.242 198 Y HN -0.076 nan 8.280 nan 0.000 0.540 199 I N 7.698 127.993 120.570 -0.457 0.000 2.337 199 I HA 0.257 4.431 4.170 0.006 0.000 0.285 199 I C 0.827 176.479 176.117 -0.775 0.000 1.041 199 I CA -0.181 60.878 61.300 -0.402 0.000 1.199 199 I CB 1.101 39.033 38.000 -0.113 0.000 1.370 199 I HN 0.870 nan 8.210 nan 0.000 0.470 200 A N 7.627 129.987 122.820 -0.767 0.000 2.072 200 A HA 0.033 4.356 4.320 0.006 0.000 0.216 200 A C 0.478 178.051 177.584 -0.019 0.000 1.156 200 A CA 0.644 52.375 52.037 -0.510 0.000 0.701 200 A CB 0.320 19.223 19.000 -0.161 0.000 0.816 200 A HN 0.758 nan 8.150 nan 0.000 0.458 201 W N -0.138 121.001 121.300 -0.268 0.000 3.275 201 W HA 0.374 5.037 4.660 0.005 0.000 0.306 201 W C -3.181 173.204 176.519 -0.223 0.000 1.259 201 W CA -1.366 55.825 57.345 -0.257 0.000 1.194 201 W CB 1.378 30.708 29.460 -0.216 0.000 1.375 201 W HN -0.086 nan 8.180 nan 0.000 0.564 202 P HA 0.186 nan 4.420 nan 0.000 0.278 202 P C 0.317 176.901 177.300 -1.193 0.000 1.266 202 P CA -0.242 61.929 63.100 -1.548 0.000 0.807 202 P CB 1.815 32.752 31.700 -1.272 0.000 1.094 203 L N -1.036 119.309 121.223 -1.464 0.000 2.162 203 L HA 0.044 4.387 4.340 0.006 0.000 0.205 203 L C 1.630 178.130 176.870 -0.616 0.000 1.086 203 L CA 1.783 56.092 54.840 -0.886 0.000 0.778 203 L CB -0.878 40.611 42.059 -0.949 0.000 0.928 203 L HN 0.387 nan 8.230 nan 0.000 0.446 204 Q N -1.491 117.870 119.800 -0.731 0.000 3.105 204 Q HA 0.468 4.811 4.340 0.006 0.000 0.280 204 Q C 0.029 175.665 176.000 -0.606 0.000 1.042 204 Q CA -0.483 55.007 55.803 -0.523 0.000 0.857 204 Q CB -0.127 28.247 28.738 -0.607 0.000 1.468 204 Q HN 0.108 nan 8.270 nan 0.000 0.494 205 G N -0.052 108.525 108.800 -0.371 0.000 2.559 205 G HA2 -0.034 3.929 3.960 0.006 0.000 0.235 205 G HA3 -0.034 3.929 3.960 0.006 0.000 0.235 205 G C 0.354 175.008 174.900 -0.409 0.000 1.266 205 G CA -0.347 44.494 45.100 -0.432 0.000 0.847 205 G HN 0.545 nan 8.290 nan 0.000 0.583 206 W N 0.181 121.321 121.300 -0.266 0.000 2.364 206 W HA -0.137 4.527 4.660 0.005 0.000 0.281 206 W C 2.376 178.800 176.519 -0.158 0.000 1.219 206 W CA 1.232 58.454 57.345 -0.204 0.000 1.220 206 W CB -0.171 29.194 29.460 -0.158 0.000 1.127 206 W HN 0.704 nan 8.180 nan 0.000 0.556 207 Q N 0.522 120.382 119.800 0.099 0.000 2.444 207 Q HA 0.146 4.489 4.340 0.006 0.000 0.206 207 Q C 0.831 176.836 176.000 0.009 0.000 0.948 207 Q CA 0.626 56.468 55.803 0.065 0.000 0.946 207 Q CB -1.021 27.765 28.738 0.079 0.000 1.027 207 Q HN 0.001 nan 8.270 nan 0.000 0.513 208 A N 1.113 123.837 122.820 -0.160 0.000 2.425 208 A HA 0.230 4.553 4.320 0.006 0.000 0.242 208 A C 0.943 178.327 177.584 -0.333 0.000 1.077 208 A CA 0.279 52.030 52.037 -0.475 0.000 0.781 208 A CB 0.345 18.750 19.000 -0.992 0.000 1.020 208 A HN 0.278 nan 8.150 nan 0.000 0.494 209 T N 0.823 115.177 114.554 -0.333 0.000 2.857 209 T HA 0.039 4.392 4.350 0.006 0.000 0.266 209 T C 0.144 174.602 174.700 -0.402 0.000 1.048 209 T CA 1.371 63.321 62.100 -0.250 0.000 1.139 209 T CB -0.264 68.518 68.868 -0.143 0.000 0.874 209 T HN 0.484 nan 8.240 nan 0.000 0.455 210 F N 0.547 119.982 119.950 -0.859 0.000 2.458 210 F HA 0.560 5.090 4.527 0.006 0.000 0.336 210 F C 0.956 176.400 175.800 -0.594 0.000 1.114 210 F CA -0.717 56.772 58.000 -0.853 0.000 0.987 210 F CB 1.166 39.315 39.000 -1.419 0.000 1.130 210 F HN 0.240 nan 8.300 nan 0.000 0.458 211 G N 3.280 111.279 108.800 -1.336 0.000 2.168 211 G HA2 -0.165 3.798 3.960 0.006 0.000 0.257 211 G HA3 -0.165 3.798 3.960 0.006 0.000 0.257 211 G C 0.341 174.599 174.900 -1.070 0.000 0.997 211 G CA 0.222 44.485 45.100 -1.395 0.000 0.708 211 G HN 1.288 nan 8.290 nan 0.000 0.520 212 G N -1.462 107.013 108.800 -0.542 0.000 2.671 212 G HA2 0.923 4.886 3.960 0.006 0.000 0.275 212 G HA3 0.923 4.886 3.960 0.006 0.000 0.275 212 G C 0.834 175.763 174.900 0.049 0.000 1.368 212 G CA 0.658 45.550 45.100 -0.347 0.000 1.044 212 G HN 2.005 nan 8.290 nan 0.000 0.543 213 G N -1.250 107.632 108.800 0.135 0.000 2.796 213 G HA2 -0.054 3.910 3.960 0.006 0.000 0.571 213 G HA3 -0.054 3.910 3.960 0.006 0.000 0.571 213 G C -0.656 174.499 174.900 0.425 0.000 1.370 213 G CA -0.015 45.242 45.100 0.261 0.000 0.856 213 G HN 0.695 nan 8.290 nan 0.000 0.538 214 D N 0.000 120.589 120.400 0.314 0.000 6.856 214 D HA 0.000 4.644 4.640 0.006 0.000 0.175 214 D CA 0.000 54.194 54.000 0.323 0.000 0.868 214 D CB 0.000 40.895 40.800 0.159 0.000 0.688 214 D HN 0.000 nan 8.370 nan 0.000 0.683