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 1tpb_1_1 DATA FIRST_RESID 4 DATA SEQUENCE RKFFVGGNWK MNGDKKSLGE LIHTLNGAKL SADTEVVCGA PSIYLDFARQ DATA SEQUENCE KLDAKIGVAA QNCYKVPKGA FTGEISPAMI KDIGAAWVIL GHSERRHVFG DATA SEQUENCE ESDELIGQKV AHALAEGLGV IACIGEKLDE REAGITEKVV FEQTKAIADN DATA SEQUENCE VKDWSKVVLA YDPVWAIGTG KTATPQQAQE VHEKLRGWLK THVSDAVAQS DATA SEQUENCE TRIIYGGSVT GGNCKELASQ HDVDGFLVGG ASLKPEFVDI INAKH 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.368 176.300 0.113 0.000 0.893 4 R CA 0.000 56.149 56.100 0.081 0.000 0.921 4 R CB 0.000 30.345 30.300 0.075 0.000 0.687 5 K N 3.190 123.668 120.400 0.129 0.000 2.368 5 K HA 0.136 4.456 4.320 0.000 0.000 0.282 5 K C -0.416 176.311 176.600 0.212 0.000 1.035 5 K CA -0.224 56.160 56.287 0.162 0.000 0.973 5 K CB 0.447 33.039 32.500 0.153 0.000 0.957 5 K HN 0.390 nan 8.250 nan 0.000 0.474 6 F N 5.056 125.037 119.950 0.051 0.000 2.608 6 F HA 0.064 4.591 4.527 0.001 0.000 0.380 6 F C -0.623 175.228 175.800 0.085 0.000 1.083 6 F CA 0.356 58.376 58.000 0.033 0.000 1.266 6 F CB 0.140 39.125 39.000 -0.024 0.000 1.076 6 F HN 0.425 nan 8.300 nan 0.000 0.574 7 F N 6.575 126.212 119.950 -0.521 0.000 2.518 7 F HA 0.612 5.139 4.527 0.001 0.000 0.323 7 F C -1.639 173.854 175.800 -0.511 0.000 1.129 7 F CA -0.923 56.839 58.000 -0.396 0.000 0.920 7 F CB 1.230 40.058 39.000 -0.286 0.000 1.160 7 F HN 0.116 nan 8.300 nan 0.000 0.440 8 V N 5.538 125.124 119.914 -0.546 0.000 2.443 8 V HA 0.653 4.773 4.120 0.000 0.000 0.293 8 V C 0.140 176.068 176.094 -0.278 0.000 1.021 8 V CA -0.678 61.470 62.300 -0.253 0.000 0.848 8 V CB 1.362 33.097 31.823 -0.147 0.000 0.998 8 V HN 0.969 nan 8.190 nan 0.000 0.424 9 G N 2.678 111.464 108.800 -0.023 0.000 2.356 9 G HA2 0.622 4.582 3.960 0.000 0.000 0.322 9 G HA3 0.622 4.582 3.960 0.000 0.000 0.322 9 G C -0.059 174.908 174.900 0.112 0.000 1.125 9 G CA -0.459 44.632 45.100 -0.016 0.000 0.885 9 G HN 0.974 nan 8.290 nan 0.000 0.467 10 G N 0.629 109.428 108.800 -0.002 0.000 2.422 10 G HA2 0.395 4.356 3.960 0.000 0.000 0.317 10 G HA3 0.395 4.356 3.960 0.000 0.000 0.317 10 G C -0.628 174.087 174.900 -0.308 0.000 1.210 10 G CA -0.623 44.343 45.100 -0.223 0.000 0.930 10 G HN 0.535 nan 8.290 nan 0.000 0.468 11 N N 2.438 121.040 118.700 -0.163 0.000 2.609 11 N HA 0.139 4.879 4.740 0.000 0.000 0.234 11 N C 0.708 176.230 175.510 0.021 0.000 1.001 11 N CA -1.125 51.841 53.050 -0.139 0.000 0.926 11 N CB 0.410 38.826 38.487 -0.118 0.000 1.130 11 N HN 0.527 nan 8.380 nan 0.000 0.510 12 W N 3.291 124.510 121.300 -0.135 0.000 2.468 12 W HA 0.016 4.677 4.660 0.001 0.000 0.262 12 W C 1.090 177.562 176.519 -0.078 0.000 1.241 12 W CA -0.098 57.181 57.345 -0.110 0.000 1.232 12 W CB -0.701 28.713 29.460 -0.076 0.000 1.124 12 W HN 0.509 nan 8.180 nan 0.000 0.597 13 K N -1.529 118.932 120.400 0.102 0.000 2.009 13 K HA -0.329 3.991 4.320 0.000 0.000 0.262 13 K C 0.337 176.988 176.600 0.083 0.000 1.647 13 K CA 1.345 57.651 56.287 0.032 0.000 0.655 13 K CB -1.525 30.977 32.500 0.003 0.000 0.797 13 K HN 0.003 nan 8.250 nan 0.000 0.855 14 M N 2.584 122.225 119.600 0.068 0.000 3.347 14 M HA 0.129 4.609 4.480 0.000 0.000 0.260 14 M C -1.159 175.186 176.300 0.075 0.000 1.362 14 M CA 0.040 55.387 55.300 0.079 0.000 1.497 14 M CB -0.326 32.313 32.600 0.066 0.000 1.080 14 M HN 0.287 nan 8.290 nan 0.000 0.592 15 N N 1.390 120.145 118.700 0.091 0.000 2.277 15 N HA 0.739 5.479 4.740 0.000 0.000 0.286 15 N C -0.605 174.920 175.510 0.024 0.000 1.140 15 N CA -0.014 53.059 53.050 0.038 0.000 0.799 15 N CB 2.257 40.737 38.487 -0.011 0.000 1.596 15 N HN 0.660 nan 8.380 nan 0.000 0.473 16 G N 1.060 109.834 108.800 -0.043 0.000 2.661 16 G HA2 0.008 3.969 3.960 0.000 0.000 0.685 16 G HA3 0.008 3.969 3.960 0.000 0.000 0.685 16 G C -1.710 173.108 174.900 -0.136 0.000 1.298 16 G CA -0.353 44.660 45.100 -0.146 0.000 0.855 16 G HN 0.874 nan 8.290 nan 0.000 0.560 17 D N -1.742 118.470 120.400 -0.314 0.000 2.664 17 D HA 0.531 5.172 4.640 0.000 0.000 0.292 17 D C 1.010 176.959 176.300 -0.586 0.000 1.214 17 D CA -0.642 53.146 54.000 -0.353 0.000 0.932 17 D CB 0.455 41.183 40.800 -0.120 0.000 1.420 17 D HN 0.514 nan 8.370 nan 0.000 0.471 18 K N -0.496 119.578 120.400 -0.544 0.000 2.097 18 K HA -0.150 4.170 4.320 0.000 0.000 0.206 18 K C 1.718 178.168 176.600 -0.251 0.000 1.049 18 K CA 1.352 57.267 56.287 -0.621 0.000 0.933 18 K CB -0.052 32.070 32.500 -0.629 0.000 0.717 18 K HN 0.387 nan 8.250 nan 0.000 0.442 19 K N 1.259 121.555 120.400 -0.174 0.000 2.001 19 K HA -0.140 4.180 4.320 0.000 0.000 0.208 19 K C 2.269 178.813 176.600 -0.093 0.000 1.048 19 K CA 1.965 58.198 56.287 -0.090 0.000 0.932 19 K CB -0.093 32.359 32.500 -0.081 0.000 0.715 19 K HN 0.122 nan 8.250 nan 0.000 0.437 20 S N 0.577 116.192 115.700 -0.142 0.000 2.371 20 S HA -0.087 4.383 4.470 0.000 0.000 0.224 20 S C 2.071 176.551 174.600 -0.199 0.000 1.029 20 S CA 0.972 59.076 58.200 -0.160 0.000 0.978 20 S CB -0.572 62.523 63.200 -0.174 0.000 0.833 20 S HN 0.336 nan 8.310 nan 0.000 0.466 21 L N 1.483 122.563 121.223 -0.237 0.000 2.141 21 L HA 0.089 4.429 4.340 0.000 0.000 0.209 21 L C 2.993 179.840 176.870 -0.038 0.000 1.094 21 L CA 0.949 55.638 54.840 -0.253 0.000 0.763 21 L CB -1.202 40.704 42.059 -0.255 0.000 0.908 21 L HN 0.528 nan 8.230 nan 0.000 0.437 22 G N 0.062 108.925 108.800 0.106 0.000 2.446 22 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 22 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 22 G C 1.422 176.363 174.900 0.068 0.000 1.168 22 G CA 0.780 45.979 45.100 0.165 0.000 0.771 22 G HN 0.403 nan 8.290 nan 0.000 0.551 23 E N -0.344 119.860 120.200 0.005 0.000 2.072 23 E HA -0.060 4.290 4.350 0.000 0.000 0.191 23 E C 2.360 178.970 176.600 0.017 0.000 0.985 23 E CA 0.676 57.072 56.400 -0.008 0.000 0.801 23 E CB -0.211 29.454 29.700 -0.058 0.000 0.750 23 E HN 0.315 nan 8.360 nan 0.000 0.452 24 L N 1.154 122.344 121.223 -0.055 0.000 2.012 24 L HA -0.187 4.153 4.340 0.000 0.000 0.210 24 L C 2.010 178.898 176.870 0.030 0.000 1.073 24 L CA 1.658 56.457 54.840 -0.068 0.000 0.748 24 L CB -0.293 41.609 42.059 -0.262 0.000 0.891 24 L HN 0.144 nan 8.230 nan 0.000 0.431 25 I N -1.306 119.285 120.570 0.034 0.000 2.226 25 I HA -0.333 3.837 4.170 0.000 0.000 0.245 25 I C 2.479 178.649 176.117 0.088 0.000 1.100 25 I CA 1.528 62.878 61.300 0.084 0.000 1.374 25 I CB -0.420 37.606 38.000 0.045 0.000 1.057 25 I HN 0.447 nan 8.210 nan 0.000 0.413 26 H N 0.589 119.660 119.070 0.002 0.000 2.319 26 H HA -0.178 4.378 4.556 0.000 0.000 0.299 26 H C 2.297 177.635 175.328 0.016 0.000 1.092 26 H CA 2.407 58.457 56.048 0.004 0.000 1.302 26 H CB 0.010 29.772 29.762 -0.000 0.000 1.373 26 H HN 0.136 nan 8.280 nan 0.000 0.497 27 T N 0.790 115.457 114.554 0.188 0.000 2.652 27 T HA -0.166 4.184 4.350 0.000 0.000 0.267 27 T C 2.192 176.940 174.700 0.080 0.000 1.039 27 T CA 1.557 63.733 62.100 0.127 0.000 1.153 27 T CB -0.361 68.568 68.868 0.103 0.000 0.863 27 T HN 0.238 nan 8.240 nan 0.000 0.428 28 L N 1.082 122.363 121.223 0.096 0.000 2.046 28 L HA -0.119 4.221 4.340 0.000 0.000 0.208 28 L C 2.504 179.398 176.870 0.040 0.000 1.077 28 L CA 1.029 55.928 54.840 0.097 0.000 0.747 28 L CB -0.597 41.559 42.059 0.162 0.000 0.896 28 L HN 0.220 nan 8.230 nan 0.000 0.432 29 N N 0.197 118.899 118.700 0.002 0.000 2.309 29 N HA -0.107 4.633 4.740 0.000 0.000 0.182 29 N C 1.726 177.200 175.510 -0.060 0.000 1.018 29 N CA 1.405 54.430 53.050 -0.042 0.000 0.876 29 N CB -0.324 38.109 38.487 -0.091 0.000 0.972 29 N HN 0.358 nan 8.380 nan 0.000 0.434 30 G N -0.485 108.276 108.800 -0.066 0.000 2.744 30 G HA2 0.287 4.247 3.960 0.000 0.000 0.211 30 G HA3 0.287 4.247 3.960 0.000 0.000 0.211 30 G C 0.528 175.422 174.900 -0.010 0.000 1.146 30 G CA 0.345 45.413 45.100 -0.053 0.000 0.787 30 G HN 0.420 nan 8.290 nan 0.000 0.534 31 A N 0.194 123.017 122.820 0.006 0.000 2.406 31 A HA 0.465 4.786 4.320 0.000 0.000 0.243 31 A C 0.518 178.107 177.584 0.008 0.000 1.082 31 A CA -0.174 51.872 52.037 0.014 0.000 0.786 31 A CB 0.306 19.320 19.000 0.023 0.000 1.029 31 A HN 0.182 nan 8.150 nan 0.000 0.495 32 K N 2.246 122.653 120.400 0.012 0.000 2.257 32 K HA 0.425 4.745 4.320 0.000 0.000 0.270 32 K C -1.204 175.408 176.600 0.021 0.000 1.098 32 K CA -0.046 56.251 56.287 0.016 0.000 0.943 32 K CB -0.182 32.329 32.500 0.019 0.000 1.316 32 K HN 0.627 nan 8.250 nan 0.000 0.447 33 L N 2.431 123.663 121.223 0.015 0.000 2.307 33 L HA 0.211 4.551 4.340 0.000 0.000 0.282 33 L C 0.630 177.524 176.870 0.039 0.000 1.051 33 L CA -0.703 54.142 54.840 0.007 0.000 0.804 33 L CB 1.637 43.685 42.059 -0.018 0.000 1.197 33 L HN 0.555 nan 8.230 nan 0.000 0.431 34 S N 1.770 117.504 115.700 0.058 0.000 2.552 34 S HA 0.099 4.569 4.470 0.000 0.000 0.289 34 S C 1.193 175.843 174.600 0.084 0.000 1.304 34 S CA 0.058 58.338 58.200 0.133 0.000 1.063 34 S CB 1.151 64.412 63.200 0.102 0.000 0.848 34 S HN 0.724 nan 8.310 nan 0.000 0.499 35 A N 3.914 126.789 122.820 0.091 0.000 2.121 35 A HA 0.001 4.321 4.320 0.000 0.000 0.218 35 A C 1.404 179.028 177.584 0.067 0.000 1.154 35 A CA 1.318 53.392 52.037 0.061 0.000 0.679 35 A CB -0.282 18.747 19.000 0.049 0.000 0.795 35 A HN 0.865 nan 8.150 nan 0.000 0.458 36 D N -0.710 119.746 120.400 0.092 0.000 2.349 36 D HA 0.086 4.726 4.640 0.000 0.000 0.214 36 D C -0.179 176.185 176.300 0.106 0.000 1.063 36 D CA 0.530 54.586 54.000 0.093 0.000 0.847 36 D CB 0.288 41.150 40.800 0.103 0.000 0.933 36 D HN 0.201 nan 8.370 nan 0.000 0.513 37 T N 0.785 115.392 114.554 0.088 0.000 2.771 37 T HA 0.213 4.563 4.350 0.000 0.000 0.281 37 T C -0.026 174.670 174.700 -0.005 0.000 0.982 37 T CA -0.595 61.566 62.100 0.103 0.000 0.978 37 T CB 2.292 71.230 68.868 0.116 0.000 0.930 37 T HN -0.063 nan 8.240 nan 0.000 0.447 38 E N 3.162 123.328 120.200 -0.057 0.000 2.194 38 E HA 0.389 4.739 4.350 0.000 0.000 0.284 38 E C -0.962 175.367 176.600 -0.452 0.000 1.035 38 E CA -0.521 55.771 56.400 -0.180 0.000 0.836 38 E CB 0.509 30.151 29.700 -0.097 0.000 1.070 38 E HN 0.303 nan 8.360 nan 0.000 0.401 39 V N 4.999 124.707 119.914 -0.343 0.000 2.483 39 V HA 0.423 4.543 4.120 0.000 0.000 0.295 39 V C -0.386 175.482 176.094 -0.376 0.000 1.035 39 V CA -0.777 61.306 62.300 -0.361 0.000 0.896 39 V CB 1.736 33.456 31.823 -0.172 0.000 0.986 39 V HN 0.498 nan 8.190 nan 0.000 0.447 40 V N 3.168 122.818 119.914 -0.440 0.000 2.623 40 V HA 0.380 4.500 4.120 0.000 0.000 0.304 40 V C -0.541 175.391 176.094 -0.269 0.000 1.054 40 V CA -0.465 61.609 62.300 -0.376 0.000 0.882 40 V CB 2.043 33.472 31.823 -0.657 0.000 1.002 40 V HN 0.987 nan 8.190 nan 0.000 0.424 41 C N 3.638 122.761 119.300 -0.295 0.000 2.303 41 C HA 0.712 5.172 4.460 0.000 0.000 0.326 41 C C 1.015 175.598 174.990 -0.679 0.000 1.285 41 C CA -0.692 57.982 59.018 -0.573 0.000 1.675 41 C CB 0.626 27.972 27.740 -0.658 0.000 2.289 41 C HN 1.072 nan 8.230 nan 0.000 0.512 42 G N 2.699 111.053 108.800 -0.743 0.000 2.475 42 G HA2 0.551 4.511 3.960 0.000 0.000 0.322 42 G HA3 0.551 4.511 3.960 0.000 0.000 0.322 42 G C -0.019 174.563 174.900 -0.531 0.000 1.044 42 G CA 0.058 44.875 45.100 -0.473 0.000 1.047 42 G HN 1.095 nan 8.290 nan 0.000 0.436 43 A N 4.565 127.172 122.820 -0.355 0.000 2.295 43 A HA 0.889 5.209 4.320 0.000 0.000 0.318 43 A C -2.391 175.267 177.584 0.123 0.000 1.134 43 A CA -1.637 50.385 52.037 -0.024 0.000 0.827 43 A CB 1.133 20.159 19.000 0.043 0.000 1.136 43 A HN 0.469 nan 8.150 nan 0.000 0.493 44 P HA 0.025 nan 4.420 nan 0.000 0.266 44 P C 1.068 178.427 177.300 0.098 0.000 1.195 44 P CA 0.596 63.797 63.100 0.168 0.000 0.768 44 P CB 0.717 32.567 31.700 0.250 0.000 0.838 45 S N 3.505 119.212 115.700 0.013 0.000 2.372 45 S HA -0.273 4.198 4.470 0.000 0.000 0.227 45 S C 1.869 176.442 174.600 -0.045 0.000 1.044 45 S CA 1.367 59.561 58.200 -0.011 0.000 1.050 45 S CB -1.557 61.622 63.200 -0.034 0.000 0.901 45 S HN 0.499 nan 8.310 nan 0.000 0.447 46 I N -0.106 120.370 120.570 -0.156 0.000 2.399 46 I HA -0.199 3.971 4.170 0.000 0.000 0.254 46 I C 1.092 176.993 176.117 -0.360 0.000 1.146 46 I CA 1.463 62.565 61.300 -0.330 0.000 1.412 46 I CB -0.044 37.646 38.000 -0.516 0.000 1.076 46 I HN 0.316 nan 8.210 nan 0.000 0.432 47 Y N -0.550 119.810 120.300 0.100 0.000 2.555 47 Y HA 0.234 4.784 4.550 0.000 0.000 0.259 47 Y C 1.590 177.627 175.900 0.228 0.000 1.179 47 Y CA -0.296 57.917 58.100 0.188 0.000 1.230 47 Y CB -0.292 38.319 38.460 0.252 0.000 1.146 47 Y HN 0.039 nan 8.280 nan 0.000 0.526 48 L N -0.259 121.104 121.223 0.232 0.000 2.046 48 L HA -0.211 4.129 4.340 0.000 0.000 0.208 48 L C 2.258 179.227 176.870 0.166 0.000 1.077 48 L CA 1.692 56.633 54.840 0.167 0.000 0.747 48 L CB -0.198 41.912 42.059 0.086 0.000 0.896 48 L HN 0.173 nan 8.230 nan 0.000 0.432 49 D N -0.049 120.453 120.400 0.170 0.000 2.084 49 D HA -0.266 4.374 4.640 0.000 0.000 0.194 49 D C 2.031 178.451 176.300 0.198 0.000 0.990 49 D CA 1.251 55.341 54.000 0.150 0.000 0.826 49 D CB -0.104 40.774 40.800 0.131 0.000 0.971 49 D HN 0.208 nan 8.370 nan 0.000 0.453 50 F N 1.236 121.262 119.950 0.128 0.000 2.091 50 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 50 F C 2.136 178.013 175.800 0.130 0.000 1.103 50 F CA 2.251 60.333 58.000 0.137 0.000 1.228 50 F CB -0.666 38.454 39.000 0.199 0.000 0.984 50 F HN 0.014 nan 8.300 nan 0.000 0.477 51 A N 0.318 123.215 122.820 0.127 0.000 1.877 51 A HA -0.207 4.113 4.320 0.000 0.000 0.216 51 A C 2.212 179.778 177.584 -0.031 0.000 1.186 51 A CA 1.848 53.900 52.037 0.024 0.000 0.620 51 A CB -0.824 18.309 19.000 0.221 0.000 0.822 51 A HN 0.426 nan 8.150 nan 0.000 0.443 52 R N -0.023 120.487 120.500 0.017 0.000 2.096 52 R HA -0.105 4.235 4.340 0.000 0.000 0.235 52 R C 2.157 178.442 176.300 -0.025 0.000 1.127 52 R CA 2.055 58.157 56.100 0.004 0.000 0.968 52 R CB -0.634 29.681 30.300 0.026 0.000 0.861 52 R HN 0.684 nan 8.270 nan 0.000 0.440 53 Q N -0.466 119.308 119.800 -0.043 0.000 2.119 53 Q HA -0.098 4.242 4.340 0.000 0.000 0.201 53 Q C 1.535 177.470 176.000 -0.109 0.000 0.972 53 Q CA 1.426 57.195 55.803 -0.058 0.000 0.847 53 Q CB 0.111 28.828 28.738 -0.034 0.000 0.903 53 Q HN 0.122 nan 8.270 nan 0.000 0.433 54 K N 0.154 120.428 120.400 -0.211 0.000 2.166 54 K HA 0.092 4.413 4.320 0.000 0.000 0.201 54 K C 0.776 177.306 176.600 -0.117 0.000 1.052 54 K CA 0.339 56.491 56.287 -0.225 0.000 0.969 54 K CB -0.156 32.073 32.500 -0.453 0.000 0.761 54 K HN 0.168 nan 8.250 nan 0.000 0.459 55 L N 2.751 123.928 121.223 -0.076 0.000 2.456 55 L HA 0.011 4.351 4.340 0.000 0.000 0.272 55 L C 0.872 177.731 176.870 -0.019 0.000 1.189 55 L CA -0.265 54.563 54.840 -0.020 0.000 0.846 55 L CB 0.291 42.357 42.059 0.012 0.000 1.111 55 L HN 0.201 nan 8.230 nan 0.000 0.475 56 D N 1.920 122.312 120.400 -0.013 0.000 2.478 56 D HA -0.062 4.578 4.640 0.000 0.000 0.234 56 D C 0.827 177.126 176.300 -0.002 0.000 1.154 56 D CA 0.505 54.498 54.000 -0.012 0.000 0.874 56 D CB 1.403 42.197 40.800 -0.011 0.000 1.198 56 D HN 0.659 nan 8.370 nan 0.000 0.455 57 A N 4.200 127.020 122.820 -0.000 0.000 2.024 57 A HA -0.199 4.121 4.320 0.000 0.000 0.220 57 A C 1.880 179.474 177.584 0.016 0.000 1.164 57 A CA 1.272 53.314 52.037 0.008 0.000 0.643 57 A CB -0.159 18.846 19.000 0.007 0.000 0.806 57 A HN 0.508 nan 8.150 nan 0.000 0.451 58 K N -0.307 120.101 120.400 0.012 0.000 2.283 58 K HA 0.133 4.453 4.320 0.000 0.000 0.202 58 K C 0.267 176.874 176.600 0.010 0.000 1.048 58 K CA 0.516 56.811 56.287 0.014 0.000 0.948 58 K CB -0.324 32.180 32.500 0.007 0.000 0.742 58 K HN 0.571 nan 8.250 nan 0.000 0.458 59 I N 0.549 121.123 120.570 0.007 0.000 2.336 59 I HA 0.225 4.395 4.170 0.000 0.000 0.292 59 I C 0.744 176.866 176.117 0.008 0.000 0.991 59 I CA -0.890 60.407 61.300 -0.005 0.000 1.227 59 I CB 1.668 39.672 38.000 0.006 0.000 1.366 59 I HN -0.006 nan 8.210 nan 0.000 0.466 60 G N 5.169 113.971 108.800 0.003 0.000 2.507 60 G HA2 0.512 4.472 3.960 0.000 0.000 0.271 60 G HA3 0.512 4.472 3.960 0.000 0.000 0.271 60 G C -0.654 174.258 174.900 0.021 0.000 1.189 60 G CA -0.264 44.884 45.100 0.080 0.000 0.859 60 G HN 0.361 nan 8.290 nan 0.000 0.542 61 V N 0.356 120.323 119.914 0.090 0.000 2.604 61 V HA 0.740 4.860 4.120 0.000 0.000 0.305 61 V C 0.287 176.434 176.094 0.087 0.000 1.043 61 V CA -0.572 61.733 62.300 0.008 0.000 0.888 61 V CB 1.385 33.209 31.823 0.001 0.000 0.995 61 V HN 1.144 nan 8.190 nan 0.000 0.429 62 A N 3.372 126.189 122.820 -0.004 0.000 2.374 62 A HA 0.962 5.282 4.320 0.000 0.000 0.317 62 A C -0.055 177.528 177.584 -0.002 0.000 1.094 62 A CA -0.301 51.782 52.037 0.077 0.000 0.765 62 A CB 1.613 20.653 19.000 0.066 0.000 1.268 62 A HN 1.301 nan 8.150 nan 0.000 0.438 63 A N 0.445 123.285 122.820 0.034 0.000 2.304 63 A HA 0.501 4.822 4.320 0.000 0.000 0.271 63 A C 0.539 178.119 177.584 -0.006 0.000 1.091 63 A CA -0.266 51.776 52.037 0.008 0.000 0.812 63 A CB 0.237 19.248 19.000 0.019 0.000 1.056 63 A HN 0.872 nan 8.150 nan 0.000 0.489 64 Q N -0.302 119.484 119.800 -0.024 0.000 2.360 64 Q HA 0.102 4.442 4.340 0.000 0.000 0.202 64 Q C -0.345 175.638 176.000 -0.028 0.000 0.915 64 Q CA 0.292 56.069 55.803 -0.043 0.000 0.943 64 Q CB 0.169 28.870 28.738 -0.061 0.000 1.064 64 Q HN 0.726 nan 8.270 nan 0.000 0.511 65 N N -0.882 117.811 118.700 -0.012 0.000 4.046 65 N HA 0.190 4.931 4.740 0.000 0.000 0.217 65 N C -1.988 173.526 175.510 0.007 0.000 1.317 65 N CA -0.497 52.550 53.050 -0.005 0.000 0.871 65 N CB 0.973 39.443 38.487 -0.028 0.000 1.461 65 N HN 0.123 nan 8.380 nan 0.000 0.489 66 C N -0.813 118.501 119.300 0.023 0.000 3.306 66 C HA 0.738 5.198 4.460 0.000 0.000 0.335 66 C C -1.244 173.799 174.990 0.089 0.000 1.382 66 C CA -1.011 58.037 59.018 0.050 0.000 1.254 66 C CB 0.216 27.979 27.740 0.039 0.000 1.555 66 C HN 0.710 nan 8.230 nan 0.000 0.463 67 Y N 1.535 121.803 120.300 -0.054 0.000 2.565 67 Y HA 0.606 5.157 4.550 0.001 0.000 0.325 67 Y C 1.468 177.312 175.900 -0.094 0.000 1.221 67 Y CA -0.482 57.544 58.100 -0.125 0.000 1.316 67 Y CB 1.279 39.607 38.460 -0.221 0.000 1.404 67 Y HN 0.840 nan 8.280 nan 0.000 0.527 68 K N 0.928 120.809 120.400 -0.865 0.000 2.410 68 K HA 0.399 4.720 4.320 0.000 0.000 0.200 68 K C -0.984 175.098 176.600 -0.862 0.000 1.023 68 K CA 0.193 56.083 56.287 -0.663 0.000 1.149 68 K CB -0.278 31.791 32.500 -0.719 0.000 0.859 68 K HN 0.271 nan 8.250 nan 0.000 0.514 69 V N -3.625 115.914 119.914 -0.625 0.000 3.078 69 V HA 0.412 4.532 4.120 0.000 0.000 0.311 69 V C -2.552 173.480 176.094 -0.105 0.000 1.138 69 V CA -2.121 59.855 62.300 -0.541 0.000 1.007 69 V CB 2.035 33.718 31.823 -0.234 0.000 1.045 69 V HN -0.206 nan 8.190 nan 0.000 0.432 70 P HA 0.094 nan 4.420 nan 0.000 0.222 70 P C -0.085 177.295 177.300 0.134 0.000 1.153 70 P CA 1.110 64.319 63.100 0.182 0.000 0.798 70 P CB 0.064 31.864 31.700 0.166 0.000 0.796 71 K N -2.994 117.488 120.400 0.137 0.000 2.615 71 K HA 0.631 4.951 4.320 0.000 0.000 0.291 71 K C -0.724 176.011 176.600 0.226 0.000 1.017 71 K CA -0.669 55.710 56.287 0.154 0.000 0.882 71 K CB 1.210 33.768 32.500 0.096 0.000 1.522 71 K HN 0.059 nan 8.250 nan 0.000 0.412 72 G N -0.604 108.309 108.800 0.188 0.000 2.357 72 G HA2 0.347 4.307 3.960 0.000 0.000 0.289 72 G HA3 0.347 4.307 3.960 0.000 0.000 0.289 72 G C -1.498 173.348 174.900 -0.089 0.000 1.302 72 G CA -0.420 44.749 45.100 0.114 0.000 0.936 72 G HN 0.869 nan 8.290 nan 0.000 0.513 73 A N -0.074 122.451 122.820 -0.492 0.000 3.063 73 A HA 0.661 4.982 4.320 0.000 0.000 0.263 73 A C -0.607 176.365 177.584 -1.019 0.000 1.736 73 A CA -0.007 51.670 52.037 -0.600 0.000 1.408 73 A CB -1.162 17.539 19.000 -0.497 0.000 1.108 73 A HN 0.922 nan 8.150 nan 0.000 0.621 74 F N 0.404 120.277 119.950 -0.127 0.000 2.550 74 F HA 0.221 4.747 4.527 -0.001 0.000 0.348 74 F C 0.689 176.383 175.800 -0.176 0.000 1.219 74 F CA -0.555 57.308 58.000 -0.230 0.000 1.203 74 F CB 0.866 39.617 39.000 -0.416 0.000 1.436 74 F HN 0.121 nan 8.300 nan 0.000 0.541 75 T N 1.326 115.845 114.554 -0.059 0.000 2.871 75 T HA 0.353 4.704 4.350 0.000 0.000 0.296 75 T C 1.158 175.832 174.700 -0.042 0.000 0.998 75 T CA 1.614 63.684 62.100 -0.050 0.000 1.162 75 T CB 0.526 69.357 68.868 -0.061 0.000 0.947 75 T HN 1.004 nan 8.240 nan 0.000 0.536 76 G N 2.989 111.765 108.800 -0.040 0.000 2.213 76 G HA2 -0.172 3.789 3.960 0.000 0.000 0.236 76 G HA3 -0.172 3.789 3.960 0.000 0.000 0.236 76 G C 0.019 174.885 174.900 -0.057 0.000 0.991 76 G CA -0.332 44.737 45.100 -0.052 0.000 0.629 76 G HN 0.614 nan 8.290 nan 0.000 0.517 77 E N 0.394 120.566 120.200 -0.047 0.000 2.232 77 E HA 0.731 5.081 4.350 0.000 0.000 0.265 77 E C 0.617 177.219 176.600 0.004 0.000 1.001 77 E CA -0.362 56.013 56.400 -0.042 0.000 0.870 77 E CB 1.916 31.548 29.700 -0.114 0.000 1.175 77 E HN 0.840 nan 8.360 nan 0.000 0.407 78 I N -2.387 118.198 120.570 0.024 0.000 2.785 78 I HA 0.591 4.761 4.170 0.000 0.000 0.302 78 I C -0.213 175.950 176.117 0.076 0.000 1.069 78 I CA -0.882 60.443 61.300 0.041 0.000 1.045 78 I CB 2.245 40.257 38.000 0.020 0.000 1.236 78 I HN 0.382 nan 8.210 nan 0.000 0.429 79 S N 2.201 117.949 115.700 0.080 0.000 2.648 79 S HA 0.634 5.104 4.470 0.000 0.000 0.305 79 S C -2.247 172.390 174.600 0.061 0.000 1.094 79 S CA -1.474 56.790 58.200 0.106 0.000 0.983 79 S CB 1.735 65.019 63.200 0.140 0.000 1.101 79 S HN 0.552 nan 8.310 nan 0.000 0.514 80 P HA -0.114 nan 4.420 nan 0.000 0.216 80 P C 1.560 178.836 177.300 -0.040 0.000 1.150 80 P CA 2.090 65.162 63.100 -0.046 0.000 0.843 80 P CB -0.199 31.391 31.700 -0.183 0.000 0.787 81 A N -0.975 121.841 122.820 -0.005 0.000 1.908 81 A HA -0.230 4.090 4.320 0.000 0.000 0.218 81 A C 2.142 179.728 177.584 0.003 0.000 1.181 81 A CA 2.206 54.241 52.037 -0.003 0.000 0.627 81 A CB -1.453 17.563 19.000 0.026 0.000 0.818 81 A HN 0.138 nan 8.150 nan 0.000 0.445 82 M N -0.890 118.721 119.600 0.018 0.000 2.175 82 M HA -0.038 4.442 4.480 0.000 0.000 0.264 82 M C 2.043 178.349 176.300 0.010 0.000 1.063 82 M CA 1.390 56.700 55.300 0.017 0.000 1.119 82 M CB -0.517 32.098 32.600 0.025 0.000 1.377 82 M HN 0.353 nan 8.290 nan 0.000 0.415 83 I N 0.167 120.740 120.570 0.005 0.000 2.226 83 I HA -0.283 3.887 4.170 0.000 0.000 0.245 83 I C 2.491 178.603 176.117 -0.008 0.000 1.100 83 I CA 1.412 62.714 61.300 0.002 0.000 1.374 83 I CB -0.379 37.620 38.000 -0.001 0.000 1.057 83 I HN 0.240 nan 8.210 nan 0.000 0.413 84 K N 0.228 120.613 120.400 -0.024 0.000 2.097 84 K HA -0.234 4.087 4.320 0.000 0.000 0.205 84 K C 1.790 178.380 176.600 -0.016 0.000 1.050 84 K CA 1.716 57.983 56.287 -0.033 0.000 0.938 84 K CB -0.242 32.228 32.500 -0.050 0.000 0.718 84 K HN 0.210 nan 8.250 nan 0.000 0.442 85 D N 1.005 121.400 120.400 -0.007 0.000 2.158 85 D HA -0.180 4.461 4.640 0.000 0.000 0.197 85 D C 1.543 177.848 176.300 0.008 0.000 0.995 85 D CA 1.041 55.041 54.000 0.001 0.000 0.846 85 D CB 0.047 40.851 40.800 0.007 0.000 0.941 85 D HN 0.030 nan 8.370 nan 0.000 0.456 86 I N -0.781 119.797 120.570 0.013 0.000 2.928 86 I HA 0.159 4.329 4.170 0.000 0.000 0.266 86 I C 1.788 177.918 176.117 0.021 0.000 1.234 86 I CA 1.049 62.364 61.300 0.024 0.000 1.483 86 I CB 0.180 38.199 38.000 0.033 0.000 1.097 86 I HN 0.309 nan 8.210 nan 0.000 0.455 87 G N 0.013 108.819 108.800 0.011 0.000 2.144 87 G HA2 -0.127 3.833 3.960 0.000 0.000 0.218 87 G HA3 -0.127 3.833 3.960 0.000 0.000 0.218 87 G C 0.468 175.376 174.900 0.013 0.000 0.988 87 G CA -0.062 45.042 45.100 0.008 0.000 0.659 87 G HN 0.659 nan 8.290 nan 0.000 0.522 88 A N -0.228 122.603 122.820 0.017 0.000 2.322 88 A HA 0.896 5.216 4.320 0.000 0.000 0.269 88 A C 1.164 178.755 177.584 0.012 0.000 1.094 88 A CA 0.745 52.804 52.037 0.036 0.000 0.807 88 A CB 1.232 20.258 19.000 0.043 0.000 1.047 88 A HN 1.755 nan 8.150 nan 0.000 0.487 89 A N 0.723 123.564 122.820 0.036 0.000 2.469 89 A HA 0.492 4.812 4.320 0.000 0.000 0.245 89 A C -0.211 177.169 177.584 -0.340 0.000 1.221 89 A CA -0.146 51.806 52.037 -0.141 0.000 0.946 89 A CB 0.125 19.028 19.000 -0.161 0.000 1.049 89 A HN 0.765 nan 8.150 nan 0.000 0.529 90 W N -2.807 118.485 121.300 -0.013 0.000 3.032 90 W HA 0.614 5.275 4.660 0.003 0.000 0.341 90 W C -0.790 175.715 176.519 -0.024 0.000 1.202 90 W CA -0.682 56.660 57.345 -0.005 0.000 1.132 90 W CB 1.746 31.225 29.460 0.030 0.000 1.465 90 W HN 0.023 nan 8.180 nan 0.000 0.576 91 V N 2.741 122.815 119.914 0.267 0.000 2.932 91 V HA 0.562 4.682 4.120 0.000 0.000 0.307 91 V C -1.240 174.935 176.094 0.135 0.000 1.147 91 V CA -1.053 61.328 62.300 0.135 0.000 0.951 91 V CB 1.769 33.623 31.823 0.052 0.000 1.031 91 V HN 0.466 nan 8.190 nan 0.000 0.426 92 I N 6.887 127.503 120.570 0.077 0.000 2.325 92 I HA 0.426 4.596 4.170 0.000 0.000 0.291 92 I C -0.485 175.659 176.117 0.045 0.000 1.019 92 I CA -0.138 61.197 61.300 0.058 0.000 1.302 92 I CB 1.084 39.098 38.000 0.023 0.000 1.401 92 I HN 0.391 nan 8.210 nan 0.000 0.485 93 L N 5.245 126.494 121.223 0.043 0.000 2.362 93 L HA 0.579 4.919 4.340 0.000 0.000 0.271 93 L C 0.900 177.786 176.870 0.026 0.000 1.002 93 L CA -0.557 54.298 54.840 0.025 0.000 0.818 93 L CB 1.892 43.951 42.059 -0.000 0.000 1.298 93 L HN 0.854 nan 8.230 nan 0.000 0.420 94 G N 0.277 109.091 108.800 0.024 0.000 2.143 94 G HA2 -0.264 3.696 3.960 0.000 0.000 0.248 94 G HA3 -0.264 3.696 3.960 0.000 0.000 0.248 94 G C 0.338 175.249 174.900 0.018 0.000 0.991 94 G CA 0.053 45.155 45.100 0.002 0.000 0.689 94 G HN 0.783 nan 8.290 nan 0.000 0.522 95 H N 0.630 119.686 119.070 -0.025 0.000 2.948 95 H HA 0.226 4.782 4.556 -0.000 0.000 0.351 95 H C 1.821 177.137 175.328 -0.020 0.000 1.079 95 H CA 1.023 57.059 56.048 -0.020 0.000 1.407 95 H CB 0.991 30.751 29.762 -0.002 0.000 1.373 95 H HN 0.178 nan 8.280 nan 0.000 0.605 96 S N 2.807 118.261 115.700 -0.411 0.000 2.380 96 S HA -0.225 4.245 4.470 0.000 0.000 0.229 96 S C 1.690 176.337 174.600 0.079 0.000 1.043 96 S CA 2.104 60.217 58.200 -0.146 0.000 1.038 96 S CB -0.030 63.018 63.200 -0.252 0.000 0.872 96 S HN 0.751 nan 8.310 nan 0.000 0.456 97 E N -0.088 120.281 120.200 0.281 0.000 2.150 97 E HA -0.053 4.297 4.350 0.000 0.000 0.193 97 E C 2.475 179.241 176.600 0.276 0.000 0.985 97 E CA 0.733 57.299 56.400 0.277 0.000 0.814 97 E CB 0.021 29.928 29.700 0.345 0.000 0.752 97 E HN 0.253 nan 8.360 nan 0.000 0.466 98 R N 0.686 121.349 120.500 0.271 0.000 2.075 98 R HA 0.003 4.343 4.340 0.000 0.000 0.232 98 R C 2.169 178.521 176.300 0.088 0.000 1.126 98 R CA 1.157 57.408 56.100 0.251 0.000 0.963 98 R CB -0.517 29.870 30.300 0.146 0.000 0.858 98 R HN 0.203 nan 8.270 nan 0.000 0.435 99 R N -0.360 120.071 120.500 -0.115 0.000 2.062 99 R HA -0.079 4.261 4.340 0.000 0.000 0.231 99 R C 2.063 178.103 176.300 -0.434 0.000 1.136 99 R CA 1.729 57.609 56.100 -0.366 0.000 0.948 99 R CB -0.411 29.459 30.300 -0.717 0.000 0.845 99 R HN 0.480 nan 8.270 nan 0.000 0.430 100 H N -0.939 118.136 119.070 0.008 0.000 2.547 100 H HA 0.093 4.650 4.556 0.001 0.000 0.272 100 H C 1.809 177.081 175.328 -0.095 0.000 0.971 100 H CA 0.435 56.464 56.048 -0.032 0.000 1.245 100 H CB 0.497 30.239 29.762 -0.033 0.000 1.440 100 H HN -0.067 nan 8.280 nan 0.000 0.540 101 V N -0.469 119.382 119.914 -0.104 0.000 2.672 101 V HA -0.060 4.060 4.120 0.000 0.000 0.242 101 V C 0.869 176.611 176.094 -0.587 0.000 1.059 101 V CA 1.103 63.150 62.300 -0.421 0.000 1.081 101 V CB -0.132 31.280 31.823 -0.686 0.000 0.752 101 V HN 0.267 nan 8.190 nan 0.000 0.472 102 F N 0.972 120.934 119.950 0.020 0.000 2.727 102 F HA 0.499 5.026 4.527 0.000 0.000 0.302 102 F C 1.813 177.616 175.800 0.004 0.000 1.097 102 F CA 0.434 58.442 58.000 0.013 0.000 1.330 102 F CB -0.408 38.600 39.000 0.014 0.000 1.084 102 F HN 0.249 nan 8.300 nan 0.000 0.578 103 G N 0.910 109.756 108.800 0.077 0.000 2.198 103 G HA2 -0.301 3.660 3.960 0.000 0.000 0.260 103 G HA3 -0.301 3.660 3.960 0.000 0.000 0.260 103 G C -0.008 174.918 174.900 0.042 0.000 1.025 103 G CA -0.218 44.910 45.100 0.045 0.000 0.769 103 G HN 0.429 nan 8.290 nan 0.000 0.507 104 E N 1.074 121.296 120.200 0.037 0.000 2.257 104 E HA 0.380 4.730 4.350 0.000 0.000 0.278 104 E C 1.010 177.600 176.600 -0.018 0.000 1.049 104 E CA 0.397 56.810 56.400 0.021 0.000 0.876 104 E CB 0.804 30.518 29.700 0.024 0.000 1.035 104 E HN 0.558 nan 8.360 nan 0.000 0.419 105 S N 2.487 118.183 115.700 -0.007 0.000 2.632 105 S HA 0.092 4.562 4.470 0.000 0.000 0.267 105 S C 0.723 175.310 174.600 -0.021 0.000 1.276 105 S CA -0.775 57.417 58.200 -0.012 0.000 0.998 105 S CB 1.260 64.461 63.200 0.001 0.000 0.953 105 S HN 0.413 nan 8.310 nan 0.000 0.547 106 D N 0.680 121.069 120.400 -0.018 0.000 2.144 106 D HA -0.155 4.485 4.640 0.000 0.000 0.199 106 D C 1.777 178.063 176.300 -0.023 0.000 0.984 106 D CA 1.631 55.619 54.000 -0.021 0.000 0.834 106 D CB -0.239 40.555 40.800 -0.011 0.000 0.955 106 D HN 0.900 nan 8.370 nan 0.000 0.465 107 E N 0.546 120.735 120.200 -0.017 0.000 2.051 107 E HA -0.199 4.151 4.350 0.000 0.000 0.192 107 E C 2.224 178.798 176.600 -0.043 0.000 0.991 107 E CA 0.671 57.057 56.400 -0.023 0.000 0.799 107 E CB -0.135 29.556 29.700 -0.014 0.000 0.748 107 E HN 0.095 nan 8.360 nan 0.000 0.449 108 L N 1.104 122.302 121.223 -0.042 0.000 2.046 108 L HA -0.106 4.234 4.340 0.000 0.000 0.208 108 L C 2.232 179.054 176.870 -0.080 0.000 1.077 108 L CA 1.559 56.358 54.840 -0.068 0.000 0.747 108 L CB -0.419 41.617 42.059 -0.037 0.000 0.896 108 L HN 0.277 nan 8.230 nan 0.000 0.432 109 I N -0.430 120.107 120.570 -0.055 0.000 2.226 109 I HA -0.234 3.936 4.170 0.000 0.000 0.245 109 I C 2.433 178.511 176.117 -0.065 0.000 1.100 109 I CA 1.416 62.683 61.300 -0.055 0.000 1.374 109 I CB -1.017 36.957 38.000 -0.043 0.000 1.057 109 I HN 0.427 nan 8.210 nan 0.000 0.413 110 G N -0.382 108.382 108.800 -0.060 0.000 2.422 110 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 110 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 110 G C 1.585 176.440 174.900 -0.075 0.000 1.140 110 G CA 0.345 45.408 45.100 -0.061 0.000 0.775 110 G HN 0.390 nan 8.290 nan 0.000 0.545 111 Q N -0.021 119.725 119.800 -0.090 0.000 2.083 111 Q HA 0.004 4.344 4.340 0.000 0.000 0.198 111 Q C 2.588 178.514 176.000 -0.123 0.000 0.969 111 Q CA 1.092 56.825 55.803 -0.117 0.000 0.838 111 Q CB -0.052 28.591 28.738 -0.158 0.000 0.900 111 Q HN 0.407 nan 8.270 nan 0.000 0.436 112 K N -0.087 120.233 120.400 -0.133 0.000 2.057 112 K HA -0.120 4.200 4.320 0.000 0.000 0.207 112 K C 2.082 178.645 176.600 -0.062 0.000 1.049 112 K CA 1.366 57.590 56.287 -0.105 0.000 0.931 112 K CB -0.126 32.313 32.500 -0.101 0.000 0.714 112 K HN 0.020 nan 8.250 nan 0.000 0.440 113 V N 1.629 121.498 119.914 -0.076 0.000 2.287 113 V HA -0.290 3.830 4.120 0.000 0.000 0.248 113 V C 2.417 178.451 176.094 -0.101 0.000 1.053 113 V CA 2.139 64.383 62.300 -0.092 0.000 1.027 113 V CB -0.815 30.941 31.823 -0.111 0.000 0.646 113 V HN 0.380 nan 8.190 nan 0.000 0.447 114 A N -1.188 121.581 122.820 -0.085 0.000 1.940 114 A HA -0.296 4.024 4.320 0.000 0.000 0.219 114 A C 2.245 179.806 177.584 -0.038 0.000 1.176 114 A CA 2.099 54.091 52.037 -0.075 0.000 0.631 114 A CB -0.905 18.060 19.000 -0.058 0.000 0.814 114 A HN 0.741 nan 8.150 nan 0.000 0.446 115 H N -0.482 118.513 119.070 -0.124 0.000 2.326 115 H HA -0.038 4.517 4.556 -0.002 0.000 0.301 115 H C 2.364 177.629 175.328 -0.105 0.000 1.081 115 H CA 1.300 57.278 56.048 -0.116 0.000 1.334 115 H CB -0.020 29.659 29.762 -0.139 0.000 1.385 115 H HN 0.444 nan 8.280 nan 0.000 0.504 116 A N 1.188 123.900 122.820 -0.179 0.000 1.940 116 A HA -0.132 4.188 4.320 0.000 0.000 0.219 116 A C 2.661 180.108 177.584 -0.229 0.000 1.176 116 A CA 1.289 53.190 52.037 -0.226 0.000 0.631 116 A CB -0.791 18.136 19.000 -0.122 0.000 0.814 116 A HN 0.420 nan 8.150 nan 0.000 0.446 117 L N -1.005 120.104 121.223 -0.190 0.000 2.056 117 L HA -0.135 4.205 4.340 0.000 0.000 0.207 117 L C 3.067 179.829 176.870 -0.179 0.000 1.078 117 L CA 0.914 55.642 54.840 -0.187 0.000 0.749 117 L CB -0.520 41.428 42.059 -0.186 0.000 0.901 117 L HN 0.421 nan 8.230 nan 0.000 0.433 118 A N -0.433 122.283 122.820 -0.173 0.000 1.972 118 A HA -0.171 4.149 4.320 0.000 0.000 0.219 118 A C 2.055 179.534 177.584 -0.175 0.000 1.169 118 A CA 1.346 53.297 52.037 -0.143 0.000 0.635 118 A CB -0.281 18.665 19.000 -0.089 0.000 0.810 118 A HN 0.357 nan 8.150 nan 0.000 0.446 119 E N -1.332 118.708 120.200 -0.268 0.000 2.502 119 E HA 0.144 4.494 4.350 0.000 0.000 0.194 119 E C 1.242 177.729 176.600 -0.188 0.000 1.062 119 E CA 0.673 56.923 56.400 -0.250 0.000 0.867 119 E CB -0.094 29.386 29.700 -0.367 0.000 0.888 119 E HN 0.807 nan 8.360 nan 0.000 0.510 120 G N 1.158 109.848 108.800 -0.183 0.000 2.175 120 G HA2 -0.262 3.698 3.960 0.000 0.000 0.244 120 G HA3 -0.262 3.698 3.960 0.000 0.000 0.244 120 G C 0.323 175.094 174.900 -0.215 0.000 0.982 120 G CA 0.074 45.070 45.100 -0.173 0.000 0.641 120 G HN 0.199 nan 8.290 nan 0.000 0.527 121 L N 0.693 121.777 121.223 -0.231 0.000 2.439 121 L HA 0.614 4.954 4.340 0.000 0.000 0.261 121 L C 1.423 178.069 176.870 -0.374 0.000 1.153 121 L CA -0.110 54.563 54.840 -0.277 0.000 0.808 121 L CB 0.861 42.803 42.059 -0.196 0.000 1.126 121 L HN 0.210 nan 8.230 nan 0.000 0.460 122 G N 0.634 109.060 108.800 -0.624 0.000 2.451 122 G HA2 0.534 4.495 3.960 0.000 0.000 0.303 122 G HA3 0.534 4.495 3.960 0.000 0.000 0.303 122 G C -1.039 173.738 174.900 -0.205 0.000 1.166 122 G CA -0.325 44.278 45.100 -0.828 0.000 0.884 122 G HN 0.310 nan 8.290 nan 0.000 0.514 123 V N 1.252 121.208 119.914 0.069 0.000 2.656 123 V HA 0.391 4.511 4.120 0.000 0.000 0.307 123 V C -0.354 175.902 176.094 0.269 0.000 1.051 123 V CA -0.541 61.861 62.300 0.170 0.000 0.893 123 V CB 1.851 33.673 31.823 -0.003 0.000 0.999 123 V HN 0.618 nan 8.190 nan 0.000 0.426 124 I N 4.175 124.869 120.570 0.205 0.000 2.330 124 I HA 0.601 4.771 4.170 0.000 0.000 0.286 124 I C 0.431 176.565 176.117 0.027 0.000 1.025 124 I CA -0.278 61.054 61.300 0.053 0.000 1.197 124 I CB 1.413 39.416 38.000 0.004 0.000 1.358 124 I HN 0.681 nan 8.210 nan 0.000 0.467 125 A N 6.239 129.059 122.820 0.000 0.000 2.260 125 A HA 0.545 4.865 4.320 0.000 0.000 0.314 125 A C -0.350 177.224 177.584 -0.017 0.000 1.257 125 A CA -0.363 51.669 52.037 -0.008 0.000 0.871 125 A CB 0.343 19.330 19.000 -0.022 0.000 1.166 125 A HN 0.761 nan 8.150 nan 0.000 0.522 126 C N 3.808 123.098 119.300 -0.016 0.000 2.401 126 C HA 0.767 5.227 4.460 0.000 0.000 0.365 126 C C 0.379 175.341 174.990 -0.046 0.000 1.250 126 C CA -0.429 58.564 59.018 -0.042 0.000 2.131 126 C CB -0.345 27.362 27.740 -0.055 0.000 2.445 126 C HN 0.758 nan 8.230 nan 0.000 0.550 127 I N 0.240 120.789 120.570 -0.036 0.000 3.102 127 I HA 0.964 5.135 4.170 0.000 0.000 0.310 127 I C -0.419 175.720 176.117 0.037 0.000 1.246 127 I CA -0.360 60.941 61.300 0.001 0.000 0.979 127 I CB 1.995 40.002 38.000 0.013 0.000 1.267 127 I HN 0.841 nan 8.210 nan 0.000 0.451 128 G N 3.003 111.848 108.800 0.075 0.000 2.376 128 G HA2 0.335 4.296 3.960 0.000 0.000 0.302 128 G HA3 0.335 4.296 3.960 0.000 0.000 0.302 128 G C -1.779 173.189 174.900 0.114 0.000 1.586 128 G CA -0.587 44.577 45.100 0.107 0.000 0.907 128 G HN 1.042 nan 8.290 nan 0.000 0.655 129 E N 1.016 121.330 120.200 0.191 0.000 2.250 129 E HA 0.560 4.911 4.350 0.000 0.000 0.265 129 E C -0.444 176.272 176.600 0.193 0.000 1.033 129 E CA -0.492 56.012 56.400 0.174 0.000 0.888 129 E CB 1.838 31.662 29.700 0.207 0.000 1.151 129 E HN 0.469 nan 8.360 nan 0.000 0.412 130 K N 0.742 121.222 120.400 0.134 0.000 2.090 130 K HA 0.178 4.498 4.320 0.000 0.000 0.250 130 K C 1.061 177.792 176.600 0.218 0.000 1.004 130 K CA -0.672 55.692 56.287 0.128 0.000 0.919 130 K CB 0.919 33.407 32.500 -0.021 0.000 1.045 130 K HN 0.311 nan 8.250 nan 0.000 0.471 131 L N 2.226 123.568 121.223 0.198 0.000 1.989 131 L HA -0.248 4.092 4.340 0.000 0.000 0.211 131 L C 1.921 178.762 176.870 -0.049 0.000 1.071 131 L CA 2.090 56.929 54.840 -0.002 0.000 0.749 131 L CB -0.529 41.529 42.059 -0.002 0.000 0.890 131 L HN 0.853 nan 8.230 nan 0.000 0.431 132 D N -1.102 119.286 120.400 -0.019 0.000 2.182 132 D HA -0.267 4.373 4.640 0.000 0.000 0.201 132 D C 1.627 177.914 176.300 -0.021 0.000 0.986 132 D CA 1.786 55.770 54.000 -0.027 0.000 0.847 132 D CB -0.428 40.361 40.800 -0.018 0.000 0.942 132 D HN 0.619 nan 8.370 nan 0.000 0.467 133 E N 0.443 120.644 120.200 0.000 0.000 2.072 133 E HA -0.120 4.230 4.350 0.000 0.000 0.190 133 E C 2.361 178.958 176.600 -0.004 0.000 0.982 133 E CA 0.513 56.918 56.400 0.008 0.000 0.803 133 E CB -0.091 29.629 29.700 0.033 0.000 0.755 133 E HN 0.224 nan 8.360 nan 0.000 0.453 134 R N 1.601 122.096 120.500 -0.009 0.000 2.073 134 R HA -0.168 4.172 4.340 0.000 0.000 0.234 134 R C 1.921 178.168 176.300 -0.089 0.000 1.134 134 R CA 1.653 57.723 56.100 -0.050 0.000 0.952 134 R CB 0.011 30.215 30.300 -0.161 0.000 0.850 134 R HN 0.128 nan 8.270 nan 0.000 0.433 135 E N -0.424 119.711 120.200 -0.108 0.000 2.268 135 E HA -0.114 4.236 4.350 0.000 0.000 0.195 135 E C 1.505 178.070 176.600 -0.058 0.000 0.995 135 E CA 0.854 57.197 56.400 -0.095 0.000 0.836 135 E CB 0.096 29.736 29.700 -0.100 0.000 0.763 135 E HN 0.500 nan 8.360 nan 0.000 0.491 136 A N 0.438 123.232 122.820 -0.043 0.000 2.251 136 A HA 0.257 4.577 4.320 0.000 0.000 0.209 136 A C 1.658 179.227 177.584 -0.025 0.000 1.187 136 A CA 0.738 52.758 52.037 -0.028 0.000 0.823 136 A CB -0.130 18.859 19.000 -0.018 0.000 0.846 136 A HN 0.289 nan 8.150 nan 0.000 0.486 137 G N 0.060 108.842 108.800 -0.031 0.000 2.147 137 G HA2 -0.251 3.710 3.960 0.000 0.000 0.244 137 G HA3 -0.251 3.710 3.960 0.000 0.000 0.244 137 G C 0.486 175.370 174.900 -0.027 0.000 1.005 137 G CA 0.415 45.499 45.100 -0.028 0.000 0.713 137 G HN 1.339 nan 8.290 nan 0.000 0.515 138 I N -3.242 117.312 120.570 -0.026 0.000 3.856 138 I HA 0.337 4.507 4.170 0.000 0.000 0.330 138 I C 1.585 177.671 176.117 -0.052 0.000 1.546 138 I CA 0.349 61.629 61.300 -0.033 0.000 1.132 138 I CB -0.128 37.862 38.000 -0.017 0.000 1.157 138 I HN -0.092 nan 8.210 nan 0.000 0.440 139 T N 1.101 115.627 114.554 -0.047 0.000 2.624 139 T HA -0.253 4.097 4.350 0.000 0.000 0.268 139 T C 1.614 176.206 174.700 -0.181 0.000 1.041 139 T CA 2.490 64.562 62.100 -0.047 0.000 1.159 139 T CB -0.172 68.694 68.868 -0.004 0.000 0.863 139 T HN 0.577 nan 8.240 nan 0.000 0.434 140 E N 0.615 120.649 120.200 -0.276 0.000 2.058 140 E HA -0.189 4.161 4.350 0.000 0.000 0.194 140 E C 2.381 178.595 176.600 -0.643 0.000 0.997 140 E CA 1.118 57.147 56.400 -0.619 0.000 0.801 140 E CB -0.070 29.335 29.700 -0.491 0.000 0.746 140 E HN 0.329 nan 8.360 nan 0.000 0.450 141 K N 0.399 120.639 120.400 -0.267 0.000 2.032 141 K HA -0.170 4.150 4.320 0.000 0.000 0.209 141 K C 2.066 178.618 176.600 -0.080 0.000 1.048 141 K CA 1.621 57.850 56.287 -0.097 0.000 0.927 141 K CB -0.137 32.351 32.500 -0.020 0.000 0.712 141 K HN 0.061 nan 8.250 nan 0.000 0.441 142 V N 1.547 121.409 119.914 -0.085 0.000 2.261 142 V HA -0.243 3.878 4.120 0.000 0.000 0.246 142 V C 2.498 178.555 176.094 -0.062 0.000 1.047 142 V CA 1.910 64.187 62.300 -0.039 0.000 1.015 142 V CB -0.637 31.186 31.823 -0.000 0.000 0.642 142 V HN 0.404 nan 8.190 nan 0.000 0.446 143 V N -2.422 117.415 119.914 -0.129 0.000 2.490 143 V HA -0.186 3.934 4.120 0.000 0.000 0.250 143 V C 2.314 178.333 176.094 -0.125 0.000 1.061 143 V CA 1.850 64.076 62.300 -0.122 0.000 1.064 143 V CB -1.120 30.610 31.823 -0.155 0.000 0.670 143 V HN 0.347 nan 8.190 nan 0.000 0.461 144 F N 1.292 121.105 119.950 -0.230 0.000 2.259 144 F HA 0.135 4.662 4.527 0.001 0.000 0.298 144 F C 2.529 178.131 175.800 -0.329 0.000 1.088 144 F CA 0.982 58.720 58.000 -0.436 0.000 1.358 144 F CB -1.004 37.864 39.000 -0.219 0.000 1.040 144 F HN 0.267 nan 8.300 nan 0.000 0.505 145 E N -0.095 120.118 120.200 0.022 0.000 2.072 145 E HA -0.192 4.159 4.350 0.000 0.000 0.190 145 E C 2.120 178.699 176.600 -0.035 0.000 0.982 145 E CA 1.032 57.444 56.400 0.021 0.000 0.803 145 E CB -0.157 29.569 29.700 0.043 0.000 0.755 145 E HN 0.513 nan 8.360 nan 0.000 0.453 146 Q N -0.145 119.620 119.800 -0.059 0.000 2.079 146 Q HA -0.097 4.243 4.340 0.000 0.000 0.200 146 Q C 2.208 178.136 176.000 -0.121 0.000 0.974 146 Q CA 1.599 57.364 55.803 -0.064 0.000 0.840 146 Q CB -0.026 28.687 28.738 -0.042 0.000 0.898 146 Q HN 0.185 nan 8.270 nan 0.000 0.430 147 T N 1.243 115.656 114.554 -0.235 0.000 2.788 147 T HA -0.159 4.191 4.350 0.000 0.000 0.268 147 T C 1.698 176.172 174.700 -0.377 0.000 1.044 147 T CA 1.302 63.177 62.100 -0.374 0.000 1.139 147 T CB -0.103 68.342 68.868 -0.705 0.000 0.867 147 T HN 0.223 nan 8.240 nan 0.000 0.454 148 K N 1.070 121.257 120.400 -0.355 0.000 2.097 148 K HA 0.008 4.328 4.320 0.000 0.000 0.206 148 K C 2.471 179.102 176.600 0.051 0.000 1.049 148 K CA 1.086 57.364 56.287 -0.015 0.000 0.933 148 K CB -0.282 32.322 32.500 0.173 0.000 0.717 148 K HN 0.279 nan 8.250 nan 0.000 0.442 149 A N 1.032 123.850 122.820 -0.004 0.000 1.972 149 A HA -0.124 4.196 4.320 0.000 0.000 0.219 149 A C 1.992 179.573 177.584 -0.005 0.000 1.169 149 A CA 1.302 53.343 52.037 0.006 0.000 0.635 149 A CB -0.396 18.599 19.000 -0.009 0.000 0.810 149 A HN 0.335 nan 8.150 nan 0.000 0.446 150 I N -0.806 119.752 120.570 -0.021 0.000 2.235 150 I HA -0.142 4.028 4.170 0.000 0.000 0.241 150 I C 2.947 179.052 176.117 -0.020 0.000 1.085 150 I CA 0.870 62.147 61.300 -0.039 0.000 1.378 150 I CB -0.323 37.649 38.000 -0.047 0.000 1.076 150 I HN 0.308 nan 8.210 nan 0.000 0.415 151 A N 0.197 123.081 122.820 0.107 0.000 1.978 151 A HA -0.253 4.067 4.320 0.000 0.000 0.220 151 A C 1.795 179.516 177.584 0.228 0.000 1.170 151 A CA 2.033 54.259 52.037 0.315 0.000 0.636 151 A CB -0.604 18.770 19.000 0.622 0.000 0.810 151 A HN 0.347 nan 8.150 nan 0.000 0.448 152 D N -0.196 120.302 120.400 0.163 0.000 2.378 152 D HA -0.030 4.611 4.640 0.000 0.000 0.222 152 D C 0.713 177.039 176.300 0.043 0.000 0.980 152 D CA 0.548 54.620 54.000 0.119 0.000 0.907 152 D CB -0.089 40.773 40.800 0.103 0.000 0.899 152 D HN 0.411 nan 8.370 nan 0.000 0.527 153 N N -0.320 118.374 118.700 -0.010 0.000 2.200 153 N HA 0.059 4.799 4.740 0.000 0.000 0.224 153 N C -0.771 174.653 175.510 -0.142 0.000 1.179 153 N CA 0.033 53.044 53.050 -0.064 0.000 0.877 153 N CB 2.127 40.574 38.487 -0.068 0.000 1.072 153 N HN -0.077 nan 8.380 nan 0.000 0.519 154 V N 1.593 121.386 119.914 -0.201 0.000 2.357 154 V HA 0.260 4.380 4.120 0.000 0.000 0.284 154 V C 1.049 176.979 176.094 -0.273 0.000 1.018 154 V CA -0.447 61.602 62.300 -0.417 0.000 0.841 154 V CB 2.132 33.330 31.823 -1.041 0.000 0.991 154 V HN -0.027 nan 8.190 nan 0.000 0.437 155 K N 1.772 122.046 120.400 -0.210 0.000 2.284 155 K HA 0.133 4.453 4.320 0.000 0.000 0.198 155 K C 0.078 176.636 176.600 -0.070 0.000 1.048 155 K CA 0.384 56.618 56.287 -0.088 0.000 0.987 155 K CB 0.438 32.901 32.500 -0.061 0.000 0.800 155 K HN 0.646 nan 8.250 nan 0.000 0.486 156 D N -1.056 119.248 120.400 -0.160 0.000 2.542 156 D HA 0.093 4.733 4.640 0.000 0.000 0.252 156 D C -0.405 175.811 176.300 -0.140 0.000 1.222 156 D CA -0.589 53.368 54.000 -0.071 0.000 0.895 156 D CB 0.477 41.246 40.800 -0.052 0.000 1.207 156 D HN -0.067 nan 8.370 nan 0.000 0.558 157 W N 2.225 123.525 121.300 -0.001 0.000 2.937 157 W HA -0.024 4.636 4.660 0.001 0.000 0.245 157 W C 2.388 178.910 176.519 0.005 0.000 1.306 157 W CA 0.590 57.939 57.345 0.007 0.000 1.470 157 W CB 0.140 29.611 29.460 0.019 0.000 1.132 157 W HN 0.502 nan 8.180 nan 0.000 0.675 158 S N 0.073 115.869 115.700 0.161 0.000 2.419 158 S HA -0.137 4.334 4.470 0.000 0.000 0.233 158 S C 1.399 176.042 174.600 0.072 0.000 1.016 158 S CA 0.940 59.207 58.200 0.111 0.000 0.974 158 S CB -0.209 63.031 63.200 0.066 0.000 0.786 158 S HN 0.233 nan 8.310 nan 0.000 0.492 159 K N 1.093 121.495 120.400 0.003 0.000 2.514 159 K HA 0.381 4.701 4.320 0.000 0.000 0.207 159 K C -0.963 175.626 176.600 -0.019 0.000 1.035 159 K CA -0.057 56.183 56.287 -0.078 0.000 1.113 159 K CB 1.059 33.432 32.500 -0.212 0.000 0.846 159 K HN 0.240 nan 8.250 nan 0.000 0.491 160 V N 1.342 121.303 119.914 0.078 0.000 2.555 160 V HA 0.369 4.490 4.120 0.000 0.000 0.302 160 V C -0.239 175.939 176.094 0.140 0.000 1.038 160 V CA -0.902 61.454 62.300 0.094 0.000 0.887 160 V CB 2.240 34.049 31.823 -0.023 0.000 0.991 160 V HN -0.191 nan 8.190 nan 0.000 0.434 161 V N 5.673 125.624 119.914 0.063 0.000 2.531 161 V HA 0.478 4.599 4.120 0.000 0.000 0.301 161 V C -0.359 175.683 176.094 -0.086 0.000 1.034 161 V CA -0.509 61.706 62.300 -0.141 0.000 0.865 161 V CB 1.877 33.340 31.823 -0.601 0.000 0.995 161 V HN 0.633 nan 8.190 nan 0.000 0.424 162 L N 4.113 125.304 121.223 -0.053 0.000 2.307 162 L HA 0.806 5.146 4.340 0.000 0.000 0.282 162 L C 0.327 177.152 176.870 -0.076 0.000 1.051 162 L CA -0.387 54.435 54.840 -0.029 0.000 0.804 162 L CB 1.631 43.696 42.059 0.009 0.000 1.197 162 L HN 0.748 nan 8.230 nan 0.000 0.431 163 A N 3.331 126.118 122.820 -0.054 0.000 2.291 163 A HA 0.393 4.713 4.320 0.000 0.000 0.311 163 A C -1.297 176.277 177.584 -0.017 0.000 1.224 163 A CA -0.400 51.609 52.037 -0.047 0.000 0.821 163 A CB 0.593 19.559 19.000 -0.056 0.000 1.172 163 A HN 0.571 nan 8.150 nan 0.000 0.494 164 Y N 2.564 122.794 120.300 -0.117 0.000 2.477 164 Y HA 0.467 5.017 4.550 -0.000 0.000 0.349 164 Y C -1.014 174.806 175.900 -0.132 0.000 0.977 164 Y CA -0.956 57.090 58.100 -0.090 0.000 1.214 164 Y CB 0.749 39.169 38.460 -0.067 0.000 1.124 164 Y HN 0.561 nan 8.280 nan 0.000 0.521 165 D N 9.215 129.242 120.400 -0.620 0.000 2.434 165 D HA 0.218 4.858 4.640 0.000 0.000 0.275 165 D C -2.776 173.072 176.300 -0.753 0.000 1.172 165 D CA -1.638 51.939 54.000 -0.706 0.000 0.916 165 D CB 0.992 41.511 40.800 -0.469 0.000 1.041 165 D HN 0.374 nan 8.370 nan 0.000 0.501 166 P HA -0.056 nan 4.420 nan 0.000 0.263 166 P C 1.330 178.139 177.300 -0.819 0.000 1.195 166 P CA -0.216 62.368 63.100 -0.859 0.000 0.762 166 P CB 1.442 32.502 31.700 -1.066 0.000 0.799 167 V N 4.515 124.147 119.914 -0.471 0.000 2.282 167 V HA -0.229 3.891 4.120 0.000 0.000 0.249 167 V C 2.383 178.314 176.094 -0.271 0.000 1.057 167 V CA 2.177 64.300 62.300 -0.294 0.000 1.032 167 V CB -1.642 30.082 31.823 -0.164 0.000 0.645 167 V HN 0.702 nan 8.190 nan 0.000 0.447 168 W N 1.026 122.289 121.300 -0.062 0.000 2.424 168 W HA -0.019 4.641 4.660 0.000 0.000 0.264 168 W C 1.942 178.451 176.519 -0.016 0.000 1.229 168 W CA 1.056 58.381 57.345 -0.033 0.000 1.208 168 W CB -0.919 28.531 29.460 -0.016 0.000 1.127 168 W HN 0.331 nan 8.180 nan 0.000 0.588 169 A N 0.782 123.277 122.820 -0.543 0.000 2.220 169 A HA 0.239 4.559 4.320 0.000 0.000 0.211 169 A C 0.928 178.378 177.584 -0.222 0.000 1.176 169 A CA -0.188 51.623 52.037 -0.376 0.000 0.834 169 A CB -0.495 18.099 19.000 -0.676 0.000 0.868 169 A HN 0.166 nan 8.150 nan 0.000 0.488 170 I N 0.647 121.078 120.570 -0.232 0.000 2.436 170 I HA 0.319 4.489 4.170 0.000 0.000 0.289 170 I C 1.554 177.640 176.117 -0.051 0.000 1.083 170 I CA 0.834 62.051 61.300 -0.138 0.000 1.372 170 I CB 0.437 38.358 38.000 -0.132 0.000 1.408 170 I HN 0.400 nan 8.210 nan 0.000 0.516 171 G N 4.130 112.914 108.800 -0.027 0.000 2.186 171 G HA2 -0.376 3.584 3.960 0.000 0.000 0.266 171 G HA3 -0.376 3.584 3.960 0.000 0.000 0.266 171 G C 0.919 175.825 174.900 0.010 0.000 0.982 171 G CA 1.012 46.112 45.100 0.000 0.000 0.670 171 G HN 0.728 nan 8.290 nan 0.000 0.533 172 T N -3.242 111.321 114.554 0.014 0.000 3.065 172 T HA 0.436 4.786 4.350 0.000 0.000 0.252 172 T C 2.416 177.145 174.700 0.049 0.000 1.099 172 T CA 1.587 63.710 62.100 0.039 0.000 1.063 172 T CB 0.394 69.302 68.868 0.066 0.000 0.948 172 T HN 2.114 nan 8.240 nan 0.000 0.506 173 G N 1.774 110.601 108.800 0.044 0.000 2.199 173 G HA2 -0.252 3.708 3.960 0.000 0.000 0.254 173 G HA3 -0.252 3.708 3.960 0.000 0.000 0.254 173 G C 0.239 175.186 174.900 0.079 0.000 0.982 173 G CA 0.072 45.202 45.100 0.050 0.000 0.632 173 G HN 0.580 nan 8.290 nan 0.000 0.529 174 K N 2.552 123.018 120.400 0.110 0.000 2.502 174 K HA 0.334 4.654 4.320 0.000 0.000 0.244 174 K C 0.473 177.205 176.600 0.221 0.000 1.249 174 K CA 0.070 56.468 56.287 0.185 0.000 1.193 174 K CB 0.039 32.697 32.500 0.264 0.000 1.674 174 K HN 0.345 nan 8.250 nan 0.000 0.302 175 T N 1.249 115.901 114.554 0.163 0.000 2.937 175 T HA 0.060 4.410 4.350 0.000 0.000 0.316 175 T C 0.668 175.515 174.700 0.244 0.000 1.079 175 T CA -0.441 61.765 62.100 0.177 0.000 1.131 175 T CB 0.862 69.805 68.868 0.125 0.000 1.000 175 T HN 0.465 nan 8.240 nan 0.000 0.549 176 A N 2.674 125.635 122.820 0.234 0.000 2.386 176 A HA 0.516 4.836 4.320 0.000 0.000 0.248 176 A C 1.066 178.705 177.584 0.091 0.000 1.082 176 A CA -0.643 51.568 52.037 0.289 0.000 0.789 176 A CB -0.115 19.023 19.000 0.229 0.000 1.025 176 A HN 0.951 nan 8.150 nan 0.000 0.490 177 T N -0.490 114.133 114.554 0.114 0.000 2.828 177 T HA 0.374 4.724 4.350 0.000 0.000 0.290 177 T C -1.929 172.759 174.700 -0.019 0.000 1.019 177 T CA -1.173 60.951 62.100 0.039 0.000 1.031 177 T CB 0.569 69.466 68.868 0.048 0.000 1.001 177 T HN 0.332 nan 8.240 nan 0.000 0.531 178 P HA -0.124 nan 4.420 nan 0.000 0.216 178 P C 1.505 178.782 177.300 -0.039 0.000 1.150 178 P CA 1.161 64.230 63.100 -0.053 0.000 0.843 178 P CB 0.019 31.708 31.700 -0.019 0.000 0.787 179 Q N -0.914 118.880 119.800 -0.009 0.000 2.123 179 Q HA -0.115 4.225 4.340 0.000 0.000 0.199 179 Q C 2.291 178.307 176.000 0.027 0.000 0.966 179 Q CA 1.368 57.172 55.803 0.001 0.000 0.845 179 Q CB -0.724 28.017 28.738 0.005 0.000 0.907 179 Q HN 0.383 nan 8.270 nan 0.000 0.439 180 Q N -0.319 119.515 119.800 0.056 0.000 2.079 180 Q HA -0.070 4.270 4.340 0.000 0.000 0.200 180 Q C 2.057 178.144 176.000 0.145 0.000 0.974 180 Q CA 1.260 57.138 55.803 0.124 0.000 0.840 180 Q CB -0.211 28.659 28.738 0.219 0.000 0.898 180 Q HN 0.435 nan 8.270 nan 0.000 0.430 181 A N 0.809 123.672 122.820 0.072 0.000 1.858 181 A HA -0.297 4.023 4.320 0.000 0.000 0.216 181 A C 2.050 179.641 177.584 0.011 0.000 1.190 181 A CA 1.810 53.878 52.037 0.051 0.000 0.617 181 A CB -0.751 18.069 19.000 -0.300 0.000 0.827 181 A HN 0.311 nan 8.150 nan 0.000 0.443 182 Q N 0.160 119.927 119.800 -0.056 0.000 2.112 182 Q HA -0.241 4.099 4.340 0.000 0.000 0.206 182 Q C 1.937 177.971 176.000 0.057 0.000 0.987 182 Q CA 2.482 58.275 55.803 -0.018 0.000 0.858 182 Q CB -0.418 28.307 28.738 -0.021 0.000 0.905 182 Q HN 0.770 nan 8.270 nan 0.000 0.420 183 E N -1.070 119.161 120.200 0.052 0.000 2.038 183 E HA -0.172 4.178 4.350 0.000 0.000 0.195 183 E C 1.837 178.467 176.600 0.050 0.000 1.000 183 E CA 1.759 58.189 56.400 0.050 0.000 0.803 183 E CB -0.019 29.706 29.700 0.042 0.000 0.750 183 E HN 0.324 nan 8.360 nan 0.000 0.448 184 V N 1.212 121.141 119.914 0.024 0.000 2.358 184 V HA -0.243 3.877 4.120 0.000 0.000 0.246 184 V C 2.288 178.373 176.094 -0.015 0.000 1.047 184 V CA 2.027 64.252 62.300 -0.125 0.000 1.035 184 V CB -0.801 30.691 31.823 -0.552 0.000 0.658 184 V HN 0.411 nan 8.190 nan 0.000 0.452 185 H N -0.297 118.736 119.070 -0.061 0.000 2.352 185 H HA -0.205 4.352 4.556 0.001 0.000 0.299 185 H C 2.466 177.820 175.328 0.044 0.000 1.097 185 H CA 1.884 57.942 56.048 0.016 0.000 1.311 185 H CB 0.219 30.021 29.762 0.067 0.000 1.377 185 H HN 0.532 nan 8.280 nan 0.000 0.504 186 E N 1.255 121.564 120.200 0.181 0.000 2.072 186 E HA -0.145 4.205 4.350 0.000 0.000 0.191 186 E C 2.029 178.708 176.600 0.132 0.000 0.985 186 E CA 0.847 57.326 56.400 0.131 0.000 0.801 186 E CB 0.210 29.971 29.700 0.101 0.000 0.750 186 E HN 0.362 nan 8.360 nan 0.000 0.452 187 K N 0.146 120.635 120.400 0.148 0.000 2.057 187 K HA -0.095 4.225 4.320 0.000 0.000 0.206 187 K C 2.249 179.047 176.600 0.331 0.000 1.050 187 K CA 0.951 57.389 56.287 0.252 0.000 0.935 187 K CB -0.054 32.596 32.500 0.251 0.000 0.715 187 K HN 0.171 nan 8.250 nan 0.000 0.439 188 L N 0.402 121.766 121.223 0.235 0.000 2.046 188 L HA -0.180 4.161 4.340 0.000 0.000 0.208 188 L C 2.671 179.623 176.870 0.137 0.000 1.077 188 L CA 1.171 56.119 54.840 0.181 0.000 0.747 188 L CB -0.315 41.746 42.059 0.002 0.000 0.896 188 L HN 0.179 nan 8.230 nan 0.000 0.432 189 R N -0.015 120.543 120.500 0.097 0.000 2.105 189 R HA -0.149 4.191 4.340 0.000 0.000 0.239 189 R C 2.245 178.582 176.300 0.062 0.000 1.135 189 R CA 1.428 57.565 56.100 0.063 0.000 0.967 189 R CB -0.427 29.909 30.300 0.060 0.000 0.861 189 R HN 0.418 nan 8.270 nan 0.000 0.442 190 G N -0.472 108.382 108.800 0.090 0.000 2.402 190 G HA2 -0.306 3.655 3.960 0.000 0.000 0.216 190 G HA3 -0.306 3.655 3.960 0.000 0.000 0.216 190 G C 1.164 176.081 174.900 0.027 0.000 1.162 190 G CA 0.550 45.682 45.100 0.054 0.000 0.777 190 G HN 0.551 nan 8.290 nan 0.000 0.539 191 W N 1.057 122.256 121.300 -0.168 0.000 2.355 191 W HA -0.023 4.636 4.660 -0.001 0.000 0.309 191 W C 2.365 178.833 176.519 -0.086 0.000 1.206 191 W CA 1.143 58.337 57.345 -0.251 0.000 1.284 191 W CB -0.194 28.867 29.460 -0.664 0.000 1.145 191 W HN 0.100 nan 8.180 nan 0.000 0.502 192 L N 0.770 122.147 121.223 0.255 0.000 2.079 192 L HA -0.272 4.068 4.340 0.000 0.000 0.210 192 L C 2.586 179.372 176.870 -0.139 0.000 1.081 192 L CA 1.996 56.864 54.840 0.047 0.000 0.752 192 L CB -0.947 41.074 42.059 -0.063 0.000 0.896 192 L HN 0.041 nan 8.230 nan 0.000 0.433 193 K N -0.187 120.147 120.400 -0.110 0.000 2.057 193 K HA -0.176 4.145 4.320 0.000 0.000 0.206 193 K C 2.068 178.552 176.600 -0.192 0.000 1.050 193 K CA 1.881 58.087 56.287 -0.135 0.000 0.935 193 K CB 0.010 32.456 32.500 -0.090 0.000 0.715 193 K HN 0.393 nan 8.250 nan 0.000 0.439 194 T N -2.826 111.574 114.554 -0.256 0.000 3.044 194 T HA 0.005 4.355 4.350 0.000 0.000 0.255 194 T C 1.336 175.709 174.700 -0.546 0.000 1.073 194 T CA 0.686 62.560 62.100 -0.376 0.000 1.125 194 T CB -0.228 68.401 68.868 -0.399 0.000 0.908 194 T HN 0.321 nan 8.240 nan 0.000 0.480 195 H N -0.276 118.388 119.070 -0.678 0.000 2.547 195 H HA 0.445 5.001 4.556 -0.000 0.000 0.272 195 H C 1.696 176.765 175.328 -0.431 0.000 0.971 195 H CA 0.756 56.346 56.048 -0.764 0.000 1.245 195 H CB 0.533 29.293 29.762 -1.670 0.000 1.440 195 H HN 0.257 nan 8.280 nan 0.000 0.540 196 V N -1.325 118.448 119.914 -0.235 0.000 3.669 196 V HA 0.291 4.411 4.120 0.000 0.000 0.203 196 V C 0.257 176.255 176.094 -0.160 0.000 1.149 196 V CA 0.545 62.747 62.300 -0.164 0.000 1.346 196 V CB 0.606 32.271 31.823 -0.264 0.000 1.510 196 V HN 0.395 nan 8.190 nan 0.000 0.506 197 S N -1.217 114.370 115.700 -0.188 0.000 2.633 197 S HA 0.234 4.704 4.470 0.000 0.000 0.271 197 S C -0.173 174.345 174.600 -0.137 0.000 1.112 197 S CA 0.129 58.246 58.200 -0.139 0.000 0.828 197 S CB 1.348 64.488 63.200 -0.100 0.000 1.086 197 S HN 0.344 nan 8.310 nan 0.000 0.461 198 D N 1.217 121.557 120.400 -0.100 0.000 2.144 198 D HA 0.046 4.686 4.640 0.000 0.000 0.200 198 D C 2.107 178.365 176.300 -0.071 0.000 0.978 198 D CA 2.051 56.004 54.000 -0.079 0.000 0.833 198 D CB -0.311 40.454 40.800 -0.059 0.000 0.961 198 D HN 0.766 nan 8.370 nan 0.000 0.470 199 A N -0.163 122.618 122.820 -0.064 0.000 1.908 199 A HA -0.136 4.184 4.320 0.000 0.000 0.218 199 A C 2.474 180.019 177.584 -0.066 0.000 1.181 199 A CA 1.653 53.663 52.037 -0.046 0.000 0.627 199 A CB -0.879 18.104 19.000 -0.029 0.000 0.818 199 A HN 0.221 nan 8.150 nan 0.000 0.445 200 V N -0.253 119.586 119.914 -0.125 0.000 2.358 200 V HA -0.208 3.912 4.120 0.000 0.000 0.246 200 V C 3.051 179.018 176.094 -0.212 0.000 1.047 200 V CA 1.791 63.960 62.300 -0.218 0.000 1.035 200 V CB -1.194 30.356 31.823 -0.455 0.000 0.658 200 V HN 0.624 nan 8.190 nan 0.000 0.452 201 A N 0.552 123.263 122.820 -0.181 0.000 1.908 201 A HA -0.312 4.008 4.320 0.000 0.000 0.218 201 A C 2.275 179.822 177.584 -0.062 0.000 1.181 201 A CA 2.205 54.169 52.037 -0.122 0.000 0.627 201 A CB -0.543 18.403 19.000 -0.091 0.000 0.818 201 A HN 0.744 nan 8.150 nan 0.000 0.445 202 Q N -0.213 119.560 119.800 -0.046 0.000 2.245 202 Q HA -0.081 4.259 4.340 0.000 0.000 0.201 202 Q C 1.724 177.724 176.000 0.000 0.000 0.955 202 Q CA 1.853 57.647 55.803 -0.015 0.000 0.870 202 Q CB -0.332 28.400 28.738 -0.011 0.000 0.945 202 Q HN 0.647 nan 8.270 nan 0.000 0.461 203 S N -0.582 115.117 115.700 -0.002 0.000 2.524 203 S HA 0.129 4.599 4.470 0.000 0.000 0.215 203 S C 0.489 175.113 174.600 0.042 0.000 0.986 203 S CA -0.264 57.952 58.200 0.027 0.000 0.911 203 S CB 0.228 63.450 63.200 0.036 0.000 0.805 203 S HN 0.189 nan 8.310 nan 0.000 0.501 204 T N 3.754 118.319 114.554 0.020 0.000 2.794 204 T HA 0.436 4.787 4.350 0.000 0.000 0.296 204 T C -0.159 174.555 174.700 0.024 0.000 0.949 204 T CA -0.344 61.782 62.100 0.044 0.000 1.101 204 T CB 0.605 69.487 68.868 0.023 0.000 0.905 204 T HN 0.170 nan 8.240 nan 0.000 0.516 205 R N 2.566 123.070 120.500 0.008 0.000 2.390 205 R HA 0.480 4.820 4.340 0.000 0.000 0.291 205 R C -0.235 176.029 176.300 -0.059 0.000 1.070 205 R CA -0.179 55.901 56.100 -0.034 0.000 1.014 205 R CB 0.181 30.416 30.300 -0.108 0.000 1.007 205 R HN 0.591 nan 8.270 nan 0.000 0.466 206 I N 5.303 125.860 120.570 -0.022 0.000 2.411 206 I HA 0.356 4.526 4.170 0.000 0.000 0.284 206 I C -0.035 176.116 176.117 0.056 0.000 1.012 206 I CA -0.749 60.517 61.300 -0.056 0.000 1.119 206 I CB 0.938 38.863 38.000 -0.125 0.000 1.261 206 I HN 0.536 nan 8.210 nan 0.000 0.448 207 I N 2.876 123.462 120.570 0.027 0.000 2.707 207 I HA 0.549 4.719 4.170 0.000 0.000 0.309 207 I C -1.239 175.055 176.117 0.296 0.000 1.001 207 I CA -0.851 60.517 61.300 0.113 0.000 1.129 207 I CB 1.832 39.811 38.000 -0.035 0.000 1.308 207 I HN 0.452 nan 8.210 nan 0.000 0.466 208 Y N 2.583 123.033 120.300 0.249 0.000 2.360 208 Y HA 0.788 5.338 4.550 0.000 0.000 0.337 208 Y C -0.134 175.912 175.900 0.242 0.000 1.039 208 Y CA -0.468 57.821 58.100 0.314 0.000 1.109 208 Y CB 1.735 40.391 38.460 0.326 0.000 1.201 208 Y HN 0.848 nan 8.280 nan 0.000 0.458 209 G N 1.681 109.878 108.800 -1.005 0.000 2.571 209 G HA2 0.563 4.523 3.960 0.000 0.000 0.304 209 G HA3 0.563 4.523 3.960 0.000 0.000 0.304 209 G C -0.771 173.490 174.900 -1.066 0.000 1.314 209 G CA -0.716 43.943 45.100 -0.735 0.000 0.975 209 G HN 1.412 nan 8.290 nan 0.000 0.485 210 G N -0.276 108.198 108.800 -0.543 0.000 2.781 210 G HA2 0.399 4.360 3.960 0.000 0.000 0.468 210 G HA3 0.399 4.360 3.960 0.000 0.000 0.468 210 G C 0.286 175.143 174.900 -0.073 0.000 1.186 210 G CA 0.180 45.072 45.100 -0.347 0.000 1.220 210 G HN 1.838 nan 8.290 nan 0.000 0.564 211 S N -1.755 113.920 115.700 -0.041 0.000 3.682 211 S HA -0.212 4.259 4.470 0.000 0.000 0.354 211 S C 0.894 175.520 174.600 0.044 0.000 1.034 211 S CA 0.761 58.970 58.200 0.015 0.000 1.084 211 S CB -1.266 61.953 63.200 0.032 0.000 0.903 211 S HN 1.751 nan 8.310 nan 0.000 0.470 212 V N 2.190 122.119 119.914 0.024 0.000 2.555 212 V HA 0.551 4.671 4.120 0.000 0.000 0.286 212 V C 0.986 177.038 176.094 -0.069 0.000 1.044 212 V CA 0.581 62.850 62.300 -0.052 0.000 1.026 212 V CB 1.272 32.997 31.823 -0.163 0.000 0.981 212 V HN 0.705 nan 8.190 nan 0.000 0.480 213 T N 1.137 115.639 114.554 -0.086 0.000 2.887 213 T HA 0.547 4.897 4.350 0.000 0.000 0.292 213 T C 1.151 175.812 174.700 -0.065 0.000 1.087 213 T CA -0.018 62.055 62.100 -0.045 0.000 1.009 213 T CB 1.732 70.593 68.868 -0.013 0.000 1.203 213 T HN 0.643 nan 8.240 nan 0.000 0.518 214 G N -0.326 108.461 108.800 -0.023 0.000 2.470 214 G HA2 0.115 4.075 3.960 0.000 0.000 0.220 214 G HA3 0.115 4.075 3.960 0.000 0.000 0.220 214 G C 1.316 176.205 174.900 -0.019 0.000 1.121 214 G CA 0.624 45.713 45.100 -0.019 0.000 0.766 214 G HN 1.100 nan 8.290 nan 0.000 0.553 215 G N 0.657 109.448 108.800 -0.015 0.000 2.551 215 G HA2 -0.076 3.884 3.960 0.000 0.000 0.216 215 G HA3 -0.076 3.884 3.960 0.000 0.000 0.216 215 G C 1.336 176.230 174.900 -0.009 0.000 1.137 215 G CA 0.829 45.925 45.100 -0.006 0.000 0.798 215 G HN 0.682 nan 8.290 nan 0.000 0.536 216 N N -0.352 118.333 118.700 -0.025 0.000 2.184 216 N HA -0.021 4.719 4.740 0.000 0.000 0.206 216 N C 2.110 177.600 175.510 -0.033 0.000 1.151 216 N CA 0.510 53.549 53.050 -0.018 0.000 0.878 216 N CB -0.299 38.184 38.487 -0.006 0.000 1.014 216 N HN 0.333 nan 8.380 nan 0.000 0.512 217 C N 0.974 120.223 119.300 -0.086 0.000 2.425 217 C HA 0.109 4.570 4.460 0.000 0.000 0.277 217 C C 2.434 177.491 174.990 0.112 0.000 1.280 217 C CA 0.481 59.431 59.018 -0.114 0.000 1.744 217 C CB -1.102 26.485 27.740 -0.255 0.000 1.989 217 C HN 0.269 nan 8.230 nan 0.000 0.491 218 K N 0.886 121.327 120.400 0.069 0.000 2.103 218 K HA -0.135 4.185 4.320 0.000 0.000 0.207 218 K C 2.341 178.996 176.600 0.091 0.000 1.048 218 K CA 1.903 58.238 56.287 0.079 0.000 0.930 218 K CB -0.225 32.297 32.500 0.037 0.000 0.716 218 K HN 0.643 nan 8.250 nan 0.000 0.444 219 E N 0.525 120.770 120.200 0.075 0.000 2.072 219 E HA -0.127 4.223 4.350 0.000 0.000 0.190 219 E C 2.072 178.722 176.600 0.084 0.000 0.982 219 E CA 0.726 57.163 56.400 0.062 0.000 0.803 219 E CB 0.043 29.765 29.700 0.036 0.000 0.755 219 E HN 0.240 nan 8.360 nan 0.000 0.453 220 L N 0.447 121.750 121.223 0.134 0.000 2.046 220 L HA -0.154 4.186 4.340 0.000 0.000 0.208 220 L C 2.489 179.490 176.870 0.219 0.000 1.077 220 L CA 1.045 55.989 54.840 0.173 0.000 0.747 220 L CB -0.312 41.927 42.059 0.300 0.000 0.896 220 L HN 0.108 nan 8.230 nan 0.000 0.432 221 A N -0.446 122.580 122.820 0.342 0.000 2.067 221 A HA -0.147 4.173 4.320 0.000 0.000 0.219 221 A C 2.352 179.990 177.584 0.090 0.000 1.158 221 A CA 1.567 53.748 52.037 0.239 0.000 0.661 221 A CB -0.471 18.701 19.000 0.287 0.000 0.801 221 A HN 0.524 nan 8.150 nan 0.000 0.452 222 S N -0.694 115.056 115.700 0.084 0.000 2.562 222 S HA 0.044 4.514 4.470 0.000 0.000 0.221 222 S C 0.667 175.337 174.600 0.117 0.000 0.975 222 S CA -0.212 58.030 58.200 0.069 0.000 0.918 222 S CB -0.149 63.086 63.200 0.059 0.000 0.772 222 S HN 0.498 nan 8.310 nan 0.000 0.531 223 Q N 1.617 121.473 119.800 0.094 0.000 2.330 223 Q HA 0.113 4.454 4.340 0.000 0.000 0.279 223 Q C 0.656 176.771 176.000 0.190 0.000 1.024 223 Q CA 0.264 56.126 55.803 0.098 0.000 0.900 223 Q CB 0.236 28.977 28.738 0.004 0.000 1.221 223 Q HN 0.451 nan 8.270 nan 0.000 0.396 224 H N 1.210 120.285 119.070 0.009 0.000 2.387 224 H HA -0.107 4.449 4.556 0.000 0.000 0.299 224 H C 0.447 175.799 175.328 0.041 0.000 1.099 224 H CA 1.426 57.488 56.048 0.024 0.000 1.315 224 H CB 0.454 30.231 29.762 0.024 0.000 1.380 224 H HN 0.556 nan 8.280 nan 0.000 0.513 225 D N -0.041 120.462 120.400 0.172 0.000 2.402 225 D HA 0.075 4.715 4.640 0.000 0.000 0.216 225 D C -0.341 176.068 176.300 0.182 0.000 1.128 225 D CA 0.104 54.203 54.000 0.166 0.000 0.833 225 D CB 0.947 41.860 40.800 0.189 0.000 0.971 225 D HN 0.030 nan 8.370 nan 0.000 0.503 226 V N 2.162 122.114 119.914 0.062 0.000 2.348 226 V HA 0.068 4.189 4.120 0.000 0.000 0.270 226 V C 0.732 176.864 176.094 0.063 0.000 1.037 226 V CA -0.190 62.099 62.300 -0.018 0.000 0.872 226 V CB 1.700 33.415 31.823 -0.180 0.000 1.002 226 V HN -0.031 nan 8.190 nan 0.000 0.464 227 D N 3.901 124.337 120.400 0.061 0.000 2.340 227 D HA 0.370 5.010 4.640 0.000 0.000 0.217 227 D C 0.851 176.954 176.300 -0.328 0.000 1.081 227 D CA 0.946 54.959 54.000 0.022 0.000 0.842 227 D CB 1.360 42.180 40.800 0.033 0.000 0.934 227 D HN 0.779 nan 8.370 nan 0.000 0.511 228 G N -0.088 108.334 108.800 -0.631 0.000 2.339 228 G HA2 0.257 4.217 3.960 0.000 0.000 0.275 228 G HA3 0.257 4.217 3.960 0.000 0.000 0.275 228 G C -1.767 172.561 174.900 -0.954 0.000 1.323 228 G CA -1.030 43.284 45.100 -1.310 0.000 0.927 228 G HN 0.027 nan 8.290 nan 0.000 0.486 229 F N -1.230 118.657 119.950 -0.105 0.000 2.643 229 F HA 0.757 5.284 4.527 0.001 0.000 0.314 229 F C -0.489 175.343 175.800 0.054 0.000 1.096 229 F CA -0.920 57.111 58.000 0.052 0.000 0.953 229 F CB 2.216 41.281 39.000 0.109 0.000 1.345 229 F HN 0.471 nan 8.300 nan 0.000 0.468 230 L N 2.966 124.334 121.223 0.242 0.000 2.337 230 L HA 0.665 5.005 4.340 0.000 0.000 0.269 230 L C -1.182 175.754 176.870 0.109 0.000 1.018 230 L CA -0.559 54.360 54.840 0.132 0.000 0.876 230 L CB 0.768 42.858 42.059 0.052 0.000 1.236 230 L HN 0.381 nan 8.230 nan 0.000 0.436 231 V N 5.025 125.032 119.914 0.155 0.000 2.465 231 V HA 0.650 4.770 4.120 0.000 0.000 0.279 231 V C 1.015 177.128 176.094 0.033 0.000 1.045 231 V CA 0.156 62.523 62.300 0.112 0.000 0.938 231 V CB 0.696 32.665 31.823 0.242 0.000 0.986 231 V HN 0.804 nan 8.190 nan 0.000 0.467 232 G N 3.113 111.925 108.800 0.020 0.000 3.199 232 G HA2 0.315 4.275 3.960 0.000 0.000 0.184 232 G HA3 0.315 4.275 3.960 0.000 0.000 0.184 232 G C 1.397 176.300 174.900 0.004 0.000 1.974 232 G CA 0.422 45.530 45.100 0.013 0.000 0.885 232 G HN 0.916 nan 8.290 nan 0.000 0.575 233 G N 0.814 109.617 108.800 0.005 0.000 2.547 233 G HA2 -0.059 3.901 3.960 0.000 0.000 0.221 233 G HA3 -0.059 3.901 3.960 0.000 0.000 0.221 233 G C 1.859 176.753 174.900 -0.011 0.000 1.140 233 G CA 1.985 47.083 45.100 -0.004 0.000 0.760 233 G HN 0.942 nan 8.290 nan 0.000 0.583 234 A N 0.656 123.481 122.820 0.008 0.000 2.206 234 A HA 0.254 4.574 4.320 0.000 0.000 0.211 234 A C 2.483 180.083 177.584 0.027 0.000 1.158 234 A CA 1.683 53.741 52.037 0.036 0.000 0.761 234 A CB -0.333 18.709 19.000 0.070 0.000 0.801 234 A HN 0.718 nan 8.150 nan 0.000 0.473 235 S N -0.658 114.976 115.700 -0.110 0.000 2.561 235 S HA 0.117 4.587 4.470 0.000 0.000 0.225 235 S C 1.224 175.620 174.600 -0.339 0.000 0.977 235 S CA 0.522 58.402 58.200 -0.534 0.000 0.926 235 S CB -0.386 62.470 63.200 -0.574 0.000 0.769 235 S HN 0.438 nan 8.310 nan 0.000 0.533 236 L N -0.049 121.056 121.223 -0.197 0.000 2.628 236 L HA 0.386 4.726 4.340 0.000 0.000 0.229 236 L C 0.238 177.017 176.870 -0.151 0.000 1.137 236 L CA 0.048 54.731 54.840 -0.261 0.000 0.909 236 L CB 0.039 41.962 42.059 -0.226 0.000 1.137 236 L HN 0.121 nan 8.230 nan 0.000 0.470 237 K N -0.503 119.866 120.400 -0.052 0.000 2.350 237 K HA 0.359 4.679 4.320 0.000 0.000 0.241 237 K C -1.723 174.927 176.600 0.082 0.000 0.994 237 K CA -1.707 54.583 56.287 0.005 0.000 0.839 237 K CB 1.305 33.815 32.500 0.016 0.000 1.244 237 K HN -0.395 nan 8.250 nan 0.000 0.443 238 P HA -0.244 nan 4.420 nan 0.000 0.220 238 P C 0.566 177.930 177.300 0.107 0.000 1.148 238 P CA 1.378 64.529 63.100 0.085 0.000 0.803 238 P CB 0.161 31.890 31.700 0.049 0.000 0.782 239 E N -1.011 119.247 120.200 0.098 0.000 2.401 239 E HA -0.185 4.165 4.350 0.000 0.000 0.199 239 E C 1.702 178.380 176.600 0.129 0.000 1.023 239 E CA 0.164 56.615 56.400 0.086 0.000 0.859 239 E CB -1.051 28.684 29.700 0.060 0.000 0.780 239 E HN 0.097 nan 8.360 nan 0.000 0.523 240 F N 1.787 121.750 119.950 0.021 0.000 2.202 240 F HA -0.166 4.361 4.527 -0.000 0.000 0.301 240 F C 1.833 177.659 175.800 0.043 0.000 1.082 240 F CA 1.031 59.053 58.000 0.038 0.000 1.313 240 F CB -0.161 38.877 39.000 0.064 0.000 1.024 240 F HN -0.092 nan 8.300 nan 0.000 0.495 241 V N 0.218 120.117 119.914 -0.024 0.000 2.407 241 V HA -0.279 3.841 4.120 0.000 0.000 0.248 241 V C 2.100 178.139 176.094 -0.092 0.000 1.055 241 V CA 2.148 64.390 62.300 -0.097 0.000 1.049 241 V CB -0.687 31.135 31.823 -0.002 0.000 0.662 241 V HN 0.237 nan 8.190 nan 0.000 0.455 242 D N -0.003 120.374 120.400 -0.038 0.000 2.178 242 D HA -0.073 4.567 4.640 0.000 0.000 0.202 242 D C 2.077 178.354 176.300 -0.038 0.000 0.974 242 D CA 1.148 55.134 54.000 -0.024 0.000 0.841 242 D CB -0.083 40.717 40.800 -0.001 0.000 0.953 242 D HN 0.406 nan 8.370 nan 0.000 0.478 243 I N 0.678 121.210 120.570 -0.064 0.000 2.202 243 I HA -0.218 3.952 4.170 0.000 0.000 0.242 243 I C 2.383 178.518 176.117 0.030 0.000 1.091 243 I CA 0.701 61.979 61.300 -0.037 0.000 1.368 243 I CB -0.155 37.817 38.000 -0.045 0.000 1.058 243 I HN -0.073 nan 8.210 nan 0.000 0.410 244 I N 1.002 121.473 120.570 -0.165 0.000 2.264 244 I HA -0.290 3.880 4.170 0.000 0.000 0.248 244 I C 1.212 177.323 176.117 -0.011 0.000 1.111 244 I CA 1.315 62.547 61.300 -0.113 0.000 1.382 244 I CB -0.379 37.449 38.000 -0.287 0.000 1.060 244 I HN 0.301 nan 8.210 nan 0.000 0.418 245 N N 1.060 119.711 118.700 -0.082 0.000 2.346 245 N HA 0.167 4.907 4.740 0.000 0.000 0.225 245 N C 1.413 176.801 175.510 -0.203 0.000 1.144 245 N CA 0.408 53.345 53.050 -0.188 0.000 0.837 245 N CB 0.447 38.894 38.487 -0.066 0.000 1.069 245 N HN 0.238 nan 8.380 nan 0.000 0.487 246 A N 0.778 123.546 122.820 -0.088 0.000 2.076 246 A HA -0.140 4.181 4.320 0.000 0.000 0.220 246 A C 1.766 179.232 177.584 -0.197 0.000 1.160 246 A CA 1.234 53.249 52.037 -0.036 0.000 0.653 246 A CB 0.009 19.166 19.000 0.261 0.000 0.801 246 A HN 0.084 nan 8.150 nan 0.000 0.455 247 K N -0.128 120.006 120.400 -0.444 0.000 2.410 247 K HA 0.152 4.472 4.320 0.000 0.000 0.200 247 K C -0.328 176.238 176.600 -0.058 0.000 1.023 247 K CA 0.023 56.103 56.287 -0.345 0.000 1.149 247 K CB 0.030 32.248 32.500 -0.471 0.000 0.859 247 K HN 0.534 nan 8.250 nan 0.000 0.514 248 H N 0.000 119.020 119.070 -0.084 0.000 2.539 248 H HA 0.000 4.556 4.556 0.000 0.000 0.296 248 H CA 0.000 56.016 56.048 -0.054 0.000 1.023 248 H CB 0.000 29.735 29.762 -0.044 0.000 1.292 248 H HN 0.000 nan 8.280 nan 0.000 0.496