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 3c5v_1_A DATA FIRST_RESID 39 DATA SEQUENCE RDFSPVPWSQ YFESMEDVEV ENETGKDTFR VYKSGSEGPV LLLLHGGGHS DATA SEQUENCE ALSWAVFTAA IISRVQCRIV ALDLRSHGET KVKNPEDLSA ETMAKDVGNV DATA SEQUENCE VEAMYGDLPP PIMLIGHSMG GAIAVHTASS NLVPSLLGLC MIDVVEGTAM DATA SEQUENCE DALNSMQNFL RGRPKTFKSL ENAIEWSVKS GQIRNLESAR VSMVGQVKQC DATA SEQUENCE EXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXPYTWR DATA SEQUENCE IELAKTEKYW DGWFRGLSNL FLSCPIPKLL LLAGVDRLDK DLTIGQMQGK DATA SEQUENCE FQMQVLPQCG HAVHEDAPDK VAEAVATFLI RHRFAEPI 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 39 R HA 0.000 nan 4.340 nan 0.000 0.208 39 R C 0.000 176.014 176.300 -0.477 0.000 0.893 39 R CA 0.000 55.897 56.100 -0.339 0.000 0.921 39 R CB 0.000 29.969 30.300 -0.552 0.000 0.687 40 D N 1.119 121.227 120.400 -0.486 0.000 2.317 40 D HA 0.255 4.894 4.640 -0.002 0.000 0.234 40 D C -0.324 175.692 176.300 -0.474 0.000 1.112 40 D CA -0.172 53.627 54.000 -0.334 0.000 0.840 40 D CB 0.541 41.233 40.800 -0.180 0.000 1.078 40 D HN 0.358 nan 8.370 nan 0.000 0.486 41 F N 1.055 120.990 119.950 -0.026 0.000 2.639 41 F HA 0.099 4.625 4.527 -0.001 0.000 0.302 41 F C 1.381 177.155 175.800 -0.044 0.000 1.097 41 F CA -0.534 57.444 58.000 -0.037 0.000 1.294 41 F CB -0.053 38.925 39.000 -0.037 0.000 1.027 41 F HN 0.147 nan 8.300 nan 0.000 0.550 42 S N 0.662 116.410 115.700 0.080 0.000 2.572 42 S HA 0.261 4.730 4.470 -0.002 0.000 0.279 42 S C -2.629 171.982 174.600 0.018 0.000 1.341 42 S CA -1.337 56.886 58.200 0.040 0.000 1.043 42 S CB 0.514 63.724 63.200 0.017 0.000 0.887 42 S HN -0.111 nan 8.310 nan 0.000 0.516 43 P HA 0.267 nan 4.420 nan 0.000 0.268 43 P C -1.062 176.244 177.300 0.011 0.000 1.205 43 P CA -0.374 62.723 63.100 -0.005 0.000 0.771 43 P CB 0.476 32.163 31.700 -0.021 0.000 0.858 44 V N 5.555 125.488 119.914 0.031 0.000 2.448 44 V HA 0.390 4.509 4.120 -0.002 0.000 0.295 44 V C -1.903 174.235 176.094 0.072 0.000 1.025 44 V CA -1.914 60.416 62.300 0.050 0.000 0.859 44 V CB 1.701 33.587 31.823 0.104 0.000 0.988 44 V HN 0.586 nan 8.190 nan 0.000 0.431 45 P HA 0.079 nan 4.420 nan 0.000 0.274 45 P C 0.990 178.322 177.300 0.053 0.000 1.237 45 P CA -0.449 62.651 63.100 -0.001 0.000 0.793 45 P CB 0.808 32.416 31.700 -0.154 0.000 0.977 46 W N 1.816 123.218 121.300 0.169 0.000 2.331 46 W HA -0.166 4.493 4.660 -0.002 0.000 0.291 46 W C 1.104 177.824 176.519 0.335 0.000 1.214 46 W CA 1.446 58.944 57.345 0.255 0.000 1.228 46 W CB -2.310 27.233 29.460 0.137 0.000 1.135 46 W HN 0.343 nan 8.180 nan 0.000 0.537 47 S N 0.403 115.686 115.700 -0.695 0.000 2.507 47 S HA -0.186 4.283 4.470 -0.002 0.000 0.235 47 S C 1.630 176.080 174.600 -0.251 0.000 0.988 47 S CA 1.004 58.786 58.200 -0.697 0.000 0.944 47 S CB -0.479 62.064 63.200 -1.094 0.000 0.762 47 S HN 0.214 nan 8.310 nan 0.000 0.526 48 Q N -0.356 119.319 119.800 -0.208 0.000 2.432 48 Q HA 0.160 4.498 4.340 -0.002 0.000 0.205 48 Q C 0.506 176.142 176.000 -0.607 0.000 0.945 48 Q CA 0.939 56.511 55.803 -0.383 0.000 0.924 48 Q CB -0.140 28.325 28.738 -0.455 0.000 1.016 48 Q HN 0.838 nan 8.270 nan 0.000 0.503 49 Y N -2.499 117.773 120.300 -0.047 0.000 2.585 49 Y HA 0.190 4.739 4.550 -0.002 0.000 0.272 49 Y C 0.234 175.997 175.900 -0.228 0.000 1.119 49 Y CA -0.358 57.627 58.100 -0.192 0.000 1.255 49 Y CB 0.702 38.947 38.460 -0.358 0.000 1.284 49 Y HN -0.136 nan 8.280 nan 0.000 0.499 50 F N 0.791 120.988 119.950 0.412 0.000 2.458 50 F HA 0.331 4.857 4.527 -0.001 0.000 0.330 50 F C 1.209 177.269 175.800 0.433 0.000 1.082 50 F CA -0.941 57.324 58.000 0.441 0.000 0.995 50 F CB 1.381 40.729 39.000 0.580 0.000 1.170 50 F HN -0.110 nan 8.300 nan 0.000 0.478 51 E N 0.478 120.985 120.200 0.510 0.000 2.152 51 E HA -0.019 4.330 4.350 -0.002 0.000 0.192 51 E C 0.136 177.019 176.600 0.472 0.000 0.983 51 E CA 0.952 57.575 56.400 0.371 0.000 0.818 51 E CB 0.253 30.099 29.700 0.244 0.000 0.758 51 E HN 0.589 nan 8.360 nan 0.000 0.467 52 S N -0.628 115.376 115.700 0.506 0.000 2.643 52 S HA 0.606 5.074 4.470 -0.002 0.000 0.270 52 S C -0.851 173.731 174.600 -0.030 0.000 1.166 52 S CA -1.159 57.255 58.200 0.355 0.000 0.815 52 S CB 1.593 64.903 63.200 0.184 0.000 1.139 52 S HN 0.130 nan 8.310 nan 0.000 0.472 53 M N -0.233 119.157 119.600 -0.349 0.000 2.531 53 M HA 0.969 5.448 4.480 -0.002 0.000 0.286 53 M C -1.308 174.738 176.300 -0.422 0.000 1.232 53 M CA -0.323 54.576 55.300 -0.670 0.000 0.877 53 M CB 2.079 33.875 32.600 -1.340 0.000 1.726 53 M HN 0.669 nan 8.290 nan 0.000 0.463 54 E N 0.056 119.995 120.200 -0.435 0.000 2.390 54 E HA 0.493 4.842 4.350 -0.002 0.000 0.277 54 E C -2.064 174.374 176.600 -0.269 0.000 0.939 54 E CA -0.401 55.836 56.400 -0.271 0.000 0.769 54 E CB 2.146 31.731 29.700 -0.191 0.000 1.251 54 E HN 0.759 nan 8.360 nan 0.000 0.450 55 D N 1.807 122.101 120.400 -0.177 0.000 2.460 55 D HA 0.250 4.889 4.640 -0.002 0.000 0.232 55 D C -0.687 175.564 176.300 -0.082 0.000 1.079 55 D CA -0.274 53.646 54.000 -0.134 0.000 0.864 55 D CB 1.372 42.105 40.800 -0.111 0.000 1.048 55 D HN 0.084 nan 8.370 nan 0.000 0.523 56 V N 3.113 122.997 119.914 -0.049 0.000 2.427 56 V HA 0.050 4.169 4.120 -0.002 0.000 0.268 56 V C 0.846 176.969 176.094 0.048 0.000 1.046 56 V CA -0.364 61.925 62.300 -0.020 0.000 0.970 56 V CB 0.722 32.523 31.823 -0.036 0.000 1.001 56 V HN 0.301 nan 8.190 nan 0.000 0.476 57 E N 3.497 123.705 120.200 0.013 0.000 2.289 57 E HA 0.470 4.819 4.350 -0.002 0.000 0.278 57 E C -0.964 175.670 176.600 0.057 0.000 1.032 57 E CA -0.272 56.146 56.400 0.030 0.000 0.854 57 E CB 1.762 31.462 29.700 0.000 0.000 1.046 57 E HN 0.464 nan 8.360 nan 0.000 0.409 58 V N 3.310 123.286 119.914 0.103 0.000 2.623 58 V HA 0.120 4.239 4.120 -0.002 0.000 0.304 58 V C -0.600 175.542 176.094 0.080 0.000 1.054 58 V CA -0.854 61.508 62.300 0.103 0.000 0.882 58 V CB 1.827 33.767 31.823 0.194 0.000 1.002 58 V HN 0.705 nan 8.190 nan 0.000 0.424 59 E N 4.604 124.830 120.200 0.044 0.000 2.055 59 E HA 0.470 4.819 4.350 -0.002 0.000 0.274 59 E C -0.480 176.139 176.600 0.032 0.000 0.949 59 E CA -0.611 55.808 56.400 0.032 0.000 0.775 59 E CB 0.872 30.582 29.700 0.016 0.000 1.097 59 E HN 0.848 nan 8.360 nan 0.000 0.404 60 N N 2.182 120.907 118.700 0.042 0.000 2.815 60 N HA 0.152 4.891 4.740 -0.002 0.000 0.315 60 N C 0.321 175.846 175.510 0.026 0.000 1.320 60 N CA -0.974 52.098 53.050 0.036 0.000 0.846 60 N CB 1.021 39.542 38.487 0.055 0.000 1.344 60 N HN 0.303 nan 8.380 nan 0.000 0.593 61 E N -0.560 119.653 120.200 0.022 0.000 2.187 61 E HA -0.236 4.113 4.350 -0.002 0.000 0.199 61 E C 1.291 177.901 176.600 0.017 0.000 1.004 61 E CA 2.159 58.569 56.400 0.017 0.000 0.813 61 E CB -0.332 29.377 29.700 0.016 0.000 0.736 61 E HN 0.761 nan 8.360 nan 0.000 0.468 62 T N -2.792 111.775 114.554 0.021 0.000 3.107 62 T HA 0.428 4.776 4.350 -0.002 0.000 0.249 62 T C 0.788 175.496 174.700 0.013 0.000 1.096 62 T CA 0.086 62.197 62.100 0.017 0.000 1.012 62 T CB 0.770 69.650 68.868 0.019 0.000 0.977 62 T HN 0.336 nan 8.240 nan 0.000 0.527 63 G N 0.996 109.805 108.800 0.015 0.000 2.250 63 G HA2 0.048 4.006 3.960 -0.002 0.000 0.189 63 G HA3 0.048 4.006 3.960 -0.002 0.000 0.189 63 G C -1.543 173.365 174.900 0.014 0.000 1.298 63 G CA -0.610 44.496 45.100 0.010 0.000 1.246 63 G HN 0.493 nan 8.290 nan 0.000 0.513 64 K N 1.250 121.653 120.400 0.005 0.000 2.425 64 K HA 0.537 4.856 4.320 -0.002 0.000 0.259 64 K C -1.372 175.222 176.600 -0.010 0.000 0.978 64 K CA -0.668 55.623 56.287 0.006 0.000 0.883 64 K CB 0.881 33.380 32.500 -0.001 0.000 1.110 64 K HN 0.429 nan 8.250 nan 0.000 0.436 65 D N 1.752 122.154 120.400 0.004 0.000 2.326 65 D HA 0.365 5.004 4.640 -0.002 0.000 0.248 65 D C -0.667 175.582 176.300 -0.085 0.000 1.001 65 D CA -0.319 53.636 54.000 -0.075 0.000 0.961 65 D CB 2.166 42.909 40.800 -0.094 0.000 1.183 65 D HN 0.367 nan 8.370 nan 0.000 0.502 66 T N 0.734 115.138 114.554 -0.250 0.000 2.879 66 T HA 0.470 4.819 4.350 -0.002 0.000 0.290 66 T C -0.783 173.695 174.700 -0.369 0.000 0.993 66 T CA -0.474 61.521 62.100 -0.175 0.000 0.975 66 T CB 0.457 69.252 68.868 -0.122 0.000 0.981 66 T HN 0.081 nan 8.240 nan 0.000 0.439 67 F N 2.178 122.089 119.950 -0.066 0.000 2.444 67 F HA 0.628 5.153 4.527 -0.002 0.000 0.342 67 F C 0.461 176.186 175.800 -0.125 0.000 1.121 67 F CA -1.176 56.782 58.000 -0.069 0.000 0.997 67 F CB 1.477 40.438 39.000 -0.065 0.000 1.130 67 F HN 0.275 nan 8.300 nan 0.000 0.454 68 R N 2.996 123.496 120.500 -0.001 0.000 2.340 68 R HA 0.661 5.000 4.340 -0.002 0.000 0.300 68 R C -1.516 174.635 176.300 -0.249 0.000 1.069 68 R CA -0.466 55.520 56.100 -0.191 0.000 0.984 68 R CB 0.627 30.797 30.300 -0.216 0.000 1.003 68 R HN 0.534 nan 8.270 nan 0.000 0.459 69 V N 1.887 121.534 119.914 -0.444 0.000 2.876 69 V HA 0.628 4.747 4.120 -0.002 0.000 0.312 69 V C -1.405 174.246 176.094 -0.738 0.000 1.085 69 V CA -1.044 61.010 62.300 -0.410 0.000 0.945 69 V CB 1.778 33.466 31.823 -0.225 0.000 1.017 69 V HN 0.676 nan 8.190 nan 0.000 0.428 70 Y N 1.933 121.971 120.300 -0.437 0.000 2.364 70 Y HA 0.778 5.326 4.550 -0.002 0.000 0.340 70 Y C 0.351 175.999 175.900 -0.420 0.000 0.975 70 Y CA -0.584 57.089 58.100 -0.711 0.000 1.089 70 Y CB 2.232 39.767 38.460 -1.541 0.000 1.192 70 Y HN 0.651 nan 8.280 nan 0.000 0.454 71 K N 1.180 121.592 120.400 0.019 0.000 2.400 71 K HA 0.852 5.171 4.320 -0.002 0.000 0.246 71 K C -1.067 175.760 176.600 0.379 0.000 0.995 71 K CA -1.226 55.180 56.287 0.198 0.000 0.840 71 K CB 2.566 35.121 32.500 0.092 0.000 1.293 71 K HN 0.501 nan 8.250 nan 0.000 0.445 72 S N -0.354 115.534 115.700 0.312 0.000 2.543 72 S HA 0.688 5.157 4.470 -0.002 0.000 0.274 72 S C -1.238 173.467 174.600 0.176 0.000 1.149 72 S CA 0.306 58.667 58.200 0.269 0.000 0.866 72 S CB 1.443 64.824 63.200 0.302 0.000 1.111 72 S HN 1.063 nan 8.310 nan 0.000 0.457 73 G N 1.815 110.696 108.800 0.135 0.000 2.746 73 G HA2 -0.009 3.950 3.960 -0.002 0.000 0.685 73 G HA3 -0.009 3.950 3.960 -0.002 0.000 0.685 73 G C 0.322 175.274 174.900 0.087 0.000 1.350 73 G CA 0.489 45.647 45.100 0.097 0.000 0.837 73 G HN 1.908 nan 8.290 nan 0.000 0.564 74 S N -1.203 114.536 115.700 0.066 0.000 2.653 74 S HA 0.427 4.896 4.470 -0.002 0.000 0.259 74 S C 0.423 175.047 174.600 0.040 0.000 1.076 74 S CA 0.903 59.137 58.200 0.056 0.000 1.051 74 S CB 0.840 64.070 63.200 0.051 0.000 0.994 74 S HN 0.848 nan 8.310 nan 0.000 0.552 75 E N 0.603 120.825 120.200 0.036 0.000 2.359 75 E HA 0.632 4.981 4.350 -0.002 0.000 0.266 75 E C -0.046 176.569 176.600 0.025 0.000 0.920 75 E CA -0.776 55.639 56.400 0.025 0.000 0.788 75 E CB 1.861 31.574 29.700 0.023 0.000 1.279 75 E HN 0.483 nan 8.360 nan 0.000 0.438 76 G N 1.499 110.309 108.800 0.018 0.000 2.757 76 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.638 76 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.638 76 G C -2.760 172.146 174.900 0.010 0.000 1.344 76 G CA -0.923 44.192 45.100 0.024 0.000 0.855 76 G HN 0.421 nan 8.290 nan 0.000 0.537 77 P HA 0.390 nan 4.420 nan 0.000 0.271 77 P C 0.056 177.352 177.300 -0.005 0.000 1.218 77 P CA -0.119 62.972 63.100 -0.015 0.000 0.780 77 P CB 1.210 32.909 31.700 -0.002 0.000 0.901 78 V N 4.214 124.104 119.914 -0.040 0.000 2.432 78 V HA 0.053 4.172 4.120 -0.002 0.000 0.271 78 V C 0.514 176.605 176.094 -0.006 0.000 1.046 78 V CA -0.271 62.023 62.300 -0.010 0.000 0.945 78 V CB 0.609 32.413 31.823 -0.031 0.000 0.992 78 V HN 0.341 nan 8.190 nan 0.000 0.471 79 L N 6.589 127.829 121.223 0.028 0.000 2.259 79 L HA 0.376 4.715 4.340 -0.002 0.000 0.288 79 L C -0.251 176.595 176.870 -0.041 0.000 1.051 79 L CA -0.135 54.713 54.840 0.013 0.000 0.824 79 L CB 0.970 43.081 42.059 0.087 0.000 1.206 79 L HN 0.490 nan 8.230 nan 0.000 0.429 80 L N 5.828 126.999 121.223 -0.087 0.000 2.295 80 L HA 0.390 4.729 4.340 -0.002 0.000 0.288 80 L C -0.530 176.188 176.870 -0.252 0.000 1.079 80 L CA 0.145 54.912 54.840 -0.122 0.000 0.830 80 L CB 0.104 42.111 42.059 -0.087 0.000 1.200 80 L HN 0.369 nan 8.230 nan 0.000 0.438 81 L N 6.384 127.377 121.223 -0.384 0.000 2.275 81 L HA 0.442 4.781 4.340 -0.002 0.000 0.288 81 L C -0.565 176.014 176.870 -0.486 0.000 1.046 81 L CA -0.472 53.883 54.840 -0.809 0.000 0.805 81 L CB 0.851 41.977 42.059 -1.555 0.000 1.193 81 L HN 0.458 nan 8.230 nan 0.000 0.426 82 L N 3.602 124.659 121.223 -0.277 0.000 2.319 82 L HA 0.386 4.725 4.340 -0.002 0.000 0.281 82 L C 0.023 177.064 176.870 0.285 0.000 1.005 82 L CA -0.959 53.852 54.840 -0.050 0.000 0.828 82 L CB 1.152 43.112 42.059 -0.166 0.000 1.227 82 L HN 0.666 nan 8.230 nan 0.000 0.415 83 H N 1.202 120.587 119.070 0.525 0.000 2.639 83 H HA 0.575 5.130 4.556 -0.002 0.000 0.373 83 H C 0.436 175.858 175.328 0.157 0.000 1.372 83 H CA -0.253 56.047 56.048 0.419 0.000 1.448 83 H CB 0.473 30.455 29.762 0.366 0.000 1.544 83 H HN 0.540 nan 8.280 nan 0.000 0.615 84 G N -1.261 107.771 108.800 0.385 0.000 2.535 84 G HA2 0.440 4.398 3.960 -0.002 0.000 0.303 84 G HA3 0.440 4.398 3.960 -0.002 0.000 0.303 84 G C 0.137 175.092 174.900 0.091 0.000 1.237 84 G CA -0.723 44.460 45.100 0.139 0.000 0.986 84 G HN 0.896 nan 8.290 nan 0.000 0.494 85 G N -1.738 107.060 108.800 -0.004 0.000 2.305 85 G HA2 0.486 4.445 3.960 -0.002 0.000 0.243 85 G HA3 0.486 4.445 3.960 -0.002 0.000 0.243 85 G C 1.281 176.331 174.900 0.250 0.000 1.288 85 G CA 0.820 46.040 45.100 0.199 0.000 0.901 85 G HN 1.979 nan 8.290 nan 0.000 0.516 86 G N 1.371 110.528 108.800 0.595 0.000 2.184 86 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.264 86 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.264 86 G C 0.490 175.728 174.900 0.564 0.000 0.975 86 G CA 1.002 46.380 45.100 0.464 0.000 0.642 86 G HN 0.953 nan 8.290 nan 0.000 0.536 87 H N -0.105 119.159 119.070 0.322 0.000 3.209 87 H HA 0.742 5.297 4.556 -0.002 0.000 0.225 87 H C 0.799 175.979 175.328 -0.247 0.000 1.599 87 H CA -0.240 55.868 56.048 0.100 0.000 1.691 87 H CB 1.592 31.419 29.762 0.109 0.000 1.473 87 H HN 0.637 nan 8.280 nan 0.000 0.981 88 S N -1.152 114.403 115.700 -0.242 0.000 2.672 88 S HA 0.440 4.909 4.470 -0.002 0.000 0.271 88 S C 0.468 175.098 174.600 0.050 0.000 1.171 88 S CA -0.312 57.659 58.200 -0.381 0.000 0.817 88 S CB 1.116 64.314 63.200 -0.004 0.000 1.150 88 S HN 0.694 nan 8.310 nan 0.000 0.478 89 A N 0.307 123.321 122.820 0.325 0.000 2.070 89 A HA 0.168 4.487 4.320 -0.002 0.000 0.220 89 A C 1.894 179.744 177.584 0.442 0.000 1.159 89 A CA 1.188 53.559 52.037 0.557 0.000 0.656 89 A CB -1.151 18.153 19.000 0.505 0.000 0.800 89 A HN 0.783 nan 8.150 nan 0.000 0.453 90 L N -0.310 121.020 121.223 0.178 0.000 2.362 90 L HA -0.103 4.236 4.340 -0.002 0.000 0.219 90 L C 2.331 179.271 176.870 0.117 0.000 1.134 90 L CA 0.873 55.782 54.840 0.116 0.000 0.807 90 L CB -0.334 41.719 42.059 -0.009 0.000 0.927 90 L HN 0.275 nan 8.230 nan 0.000 0.447 91 S N -1.087 114.650 115.700 0.061 0.000 2.474 91 S HA -0.135 4.334 4.470 -0.002 0.000 0.235 91 S C 1.128 175.661 174.600 -0.111 0.000 0.997 91 S CA 0.985 59.093 58.200 -0.153 0.000 0.949 91 S CB -0.244 62.808 63.200 -0.247 0.000 0.766 91 S HN 0.542 nan 8.310 nan 0.000 0.517 92 W N 1.128 122.595 121.300 0.279 0.000 3.278 92 W HA 0.476 5.134 4.660 -0.002 0.000 0.308 92 W C 2.023 178.700 176.519 0.264 0.000 1.253 92 W CA -0.134 57.424 57.345 0.356 0.000 1.759 92 W CB -0.320 29.390 29.460 0.417 0.000 1.093 92 W HN 0.198 nan 8.180 nan 0.000 0.648 93 A N 0.362 123.319 122.820 0.228 0.000 1.851 93 A HA -0.219 4.100 4.320 -0.002 0.000 0.216 93 A C 1.961 179.292 177.584 -0.421 0.000 1.195 93 A CA 2.437 54.309 52.037 -0.275 0.000 0.622 93 A CB -0.999 17.737 19.000 -0.440 0.000 0.831 93 A HN 0.083 nan 8.150 nan 0.000 0.444 94 V N -1.056 118.609 119.914 -0.415 0.000 2.515 94 V HA -0.218 3.901 4.120 -0.002 0.000 0.250 94 V C 2.302 178.410 176.094 0.023 0.000 1.058 94 V CA 1.958 64.109 62.300 -0.250 0.000 1.064 94 V CB -1.079 30.630 31.823 -0.190 0.000 0.675 94 V HN 0.632 nan 8.190 nan 0.000 0.461 95 F N 1.686 121.654 119.950 0.031 0.000 2.134 95 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 95 F C 2.351 178.233 175.800 0.136 0.000 1.097 95 F CA 2.194 60.284 58.000 0.150 0.000 1.264 95 F CB -0.663 38.546 39.000 0.348 0.000 1.001 95 F HN 0.097 nan 8.300 nan 0.000 0.479 96 T N 0.806 115.383 114.554 0.038 0.000 2.684 96 T HA -0.204 4.145 4.350 -0.002 0.000 0.267 96 T C 2.230 176.840 174.700 -0.151 0.000 1.036 96 T CA 1.650 63.695 62.100 -0.090 0.000 1.148 96 T CB -0.884 67.944 68.868 -0.066 0.000 0.863 96 T HN 0.401 nan 8.240 nan 0.000 0.436 97 A N 1.270 124.051 122.820 -0.065 0.000 1.902 97 A HA 0.181 4.500 4.320 -0.002 0.000 0.217 97 A C 2.625 180.169 177.584 -0.067 0.000 1.181 97 A CA 1.822 53.850 52.037 -0.014 0.000 0.623 97 A CB -1.050 18.020 19.000 0.117 0.000 0.818 97 A HN 0.510 nan 8.150 nan 0.000 0.443 98 A N -0.381 122.375 122.820 -0.106 0.000 1.873 98 A HA -0.058 4.261 4.320 -0.002 0.000 0.215 98 A C 2.107 179.581 177.584 -0.184 0.000 1.186 98 A CA 1.700 53.667 52.037 -0.115 0.000 0.616 98 A CB -0.558 18.393 19.000 -0.081 0.000 0.823 98 A HN 0.586 nan 8.150 nan 0.000 0.442 99 I N -0.176 120.164 120.570 -0.385 0.000 2.315 99 I HA -0.145 4.024 4.170 -0.002 0.000 0.248 99 I C 1.878 177.905 176.117 -0.151 0.000 1.117 99 I CA 0.953 62.055 61.300 -0.331 0.000 1.404 99 I CB -0.135 37.496 38.000 -0.615 0.000 1.071 99 I HN 0.252 nan 8.210 nan 0.000 0.419 100 I N 0.586 121.077 120.570 -0.131 0.000 2.335 100 I HA -0.226 3.943 4.170 -0.002 0.000 0.251 100 I C 2.485 178.583 176.117 -0.031 0.000 1.129 100 I CA 1.789 63.059 61.300 -0.050 0.000 1.402 100 I CB -1.588 36.396 38.000 -0.026 0.000 1.069 100 I HN 0.448 nan 8.210 nan 0.000 0.424 101 S N 0.145 115.820 115.700 -0.042 0.000 2.562 101 S HA 0.033 4.502 4.470 -0.002 0.000 0.221 101 S C 1.838 176.429 174.600 -0.015 0.000 0.975 101 S CA 0.064 58.250 58.200 -0.023 0.000 0.918 101 S CB 0.006 63.192 63.200 -0.023 0.000 0.772 101 S HN 0.458 nan 8.310 nan 0.000 0.531 102 R N 0.493 120.982 120.500 -0.018 0.000 2.191 102 R HA 0.341 4.680 4.340 -0.002 0.000 0.196 102 R C 0.213 176.520 176.300 0.012 0.000 0.991 102 R CA 0.731 56.831 56.100 -0.001 0.000 1.075 102 R CB 0.583 30.885 30.300 0.003 0.000 1.040 102 R HN 0.468 nan 8.270 nan 0.000 0.526 103 V N -1.030 118.892 119.914 0.013 0.000 3.007 103 V HA 0.389 4.507 4.120 -0.002 0.000 0.311 103 V C -1.157 174.954 176.094 0.028 0.000 1.120 103 V CA -1.382 60.935 62.300 0.030 0.000 0.980 103 V CB 2.110 33.966 31.823 0.055 0.000 1.033 103 V HN -0.124 nan 8.190 nan 0.000 0.429 104 Q N 2.020 121.840 119.800 0.033 0.000 2.307 104 Q HA 0.617 4.955 4.340 -0.002 0.000 0.261 104 Q C -0.400 175.626 176.000 0.043 0.000 1.051 104 Q CA 0.384 56.207 55.803 0.033 0.000 0.911 104 Q CB 0.235 28.991 28.738 0.030 0.000 1.227 104 Q HN 1.372 nan 8.270 nan 0.000 0.418 105 C N 1.402 120.728 119.300 0.043 0.000 3.314 105 C HA 0.807 5.266 4.460 -0.002 0.000 0.344 105 C C -0.987 174.037 174.990 0.057 0.000 1.461 105 C CA -1.219 57.830 59.018 0.051 0.000 1.249 105 C CB 1.471 29.249 27.740 0.063 0.000 1.632 105 C HN 0.870 nan 8.230 nan 0.000 0.452 106 R N 0.472 121.010 120.500 0.063 0.000 2.832 106 R HA 0.874 5.213 4.340 -0.002 0.000 0.271 106 R C -1.103 175.260 176.300 0.105 0.000 0.996 106 R CA -0.661 55.490 56.100 0.084 0.000 0.977 106 R CB 1.622 31.966 30.300 0.073 0.000 1.168 106 R HN 0.668 nan 8.270 nan 0.000 0.482 107 I N 1.794 122.453 120.570 0.148 0.000 2.582 107 I HA 0.368 4.537 4.170 -0.002 0.000 0.292 107 I C -0.809 175.413 176.117 0.176 0.000 1.066 107 I CA -0.777 60.632 61.300 0.181 0.000 1.053 107 I CB 2.080 40.251 38.000 0.285 0.000 1.241 107 I HN 0.291 nan 8.210 nan 0.000 0.421 108 V N 4.819 124.800 119.914 0.111 0.000 2.445 108 V HA 0.529 4.648 4.120 -0.002 0.000 0.283 108 V C 0.181 176.279 176.094 0.006 0.000 1.014 108 V CA -0.647 61.688 62.300 0.059 0.000 0.852 108 V CB 1.614 33.468 31.823 0.052 0.000 1.021 108 V HN 0.854 nan 8.190 nan 0.000 0.435 109 A N 5.385 128.220 122.820 0.025 0.000 2.252 109 A HA 0.807 5.126 4.320 -0.002 0.000 0.309 109 A C -0.819 176.809 177.584 0.072 0.000 1.285 109 A CA -0.339 51.724 52.037 0.044 0.000 0.900 109 A CB 0.751 19.876 19.000 0.208 0.000 1.157 109 A HN 0.812 nan 8.150 nan 0.000 0.536 110 L N 2.415 123.686 121.223 0.080 0.000 2.295 110 L HA 0.508 4.847 4.340 -0.002 0.000 0.285 110 L C -0.937 176.099 176.870 0.277 0.000 1.035 110 L CA -0.293 54.610 54.840 0.105 0.000 0.806 110 L CB 1.381 43.442 42.059 0.004 0.000 1.214 110 L HN 0.547 nan 8.230 nan 0.000 0.426 111 D N 5.400 125.975 120.400 0.291 0.000 2.336 111 D HA 0.282 4.921 4.640 -0.002 0.000 0.249 111 D C 0.112 176.670 176.300 0.429 0.000 1.213 111 D CA 0.175 54.423 54.000 0.413 0.000 0.870 111 D CB 0.724 41.689 40.800 0.275 0.000 1.076 111 D HN 0.476 nan 8.370 nan 0.000 0.483 112 L N 1.466 122.992 121.223 0.505 0.000 2.476 112 L HA 0.230 4.569 4.340 -0.002 0.000 0.255 112 L C 1.368 178.475 176.870 0.394 0.000 1.218 112 L CA -0.557 54.449 54.840 0.277 0.000 0.819 112 L CB 0.395 42.400 42.059 -0.090 0.000 1.119 112 L HN 0.269 nan 8.230 nan 0.000 0.485 113 R N 0.610 121.334 120.500 0.373 0.000 2.523 113 R HA -0.109 4.229 4.340 -0.002 0.000 0.281 113 R C 0.480 176.986 176.300 0.345 0.000 0.969 113 R CA 0.943 57.218 56.100 0.292 0.000 1.093 113 R CB 0.125 30.571 30.300 0.242 0.000 0.917 113 R HN 0.773 nan 8.270 nan 0.000 0.408 114 S N 0.843 116.654 115.700 0.184 0.000 3.380 114 S HA -0.194 4.275 4.470 -0.002 0.000 0.300 114 S C -0.840 173.775 174.600 0.025 0.000 1.255 114 S CA 1.569 59.832 58.200 0.104 0.000 0.963 114 S CB -1.446 61.804 63.200 0.083 0.000 1.106 114 S HN 0.865 nan 8.310 nan 0.000 0.629 115 H N -0.577 118.586 119.070 0.154 0.000 2.797 115 H HA 0.637 5.192 4.556 -0.002 0.000 0.372 115 H C 0.992 176.394 175.328 0.122 0.000 1.168 115 H CA 0.449 56.594 56.048 0.162 0.000 1.163 115 H CB 0.988 30.890 29.762 0.234 0.000 1.778 115 H HN 0.365 nan 8.280 nan 0.000 0.551 116 G N 1.111 110.037 108.800 0.210 0.000 2.652 116 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.318 116 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.318 116 G C 0.611 175.591 174.900 0.132 0.000 1.295 116 G CA 0.684 45.887 45.100 0.171 0.000 0.999 116 G HN 0.633 nan 8.290 nan 0.000 0.548 117 E N 1.146 121.417 120.200 0.118 0.000 2.444 117 E HA 0.180 4.529 4.350 -0.002 0.000 0.191 117 E C 0.914 177.509 176.600 -0.008 0.000 1.041 117 E CA 0.310 56.743 56.400 0.054 0.000 0.883 117 E CB 0.136 29.861 29.700 0.042 0.000 1.024 117 E HN 0.365 nan 8.360 nan 0.000 0.470 118 T N 2.413 116.968 114.554 0.001 0.000 2.901 118 T HA 0.145 4.494 4.350 -0.002 0.000 0.301 118 T C 0.229 174.831 174.700 -0.163 0.000 1.012 118 T CA 0.040 62.071 62.100 -0.115 0.000 1.135 118 T CB 0.671 69.494 68.868 -0.075 0.000 0.936 118 T HN -0.210 nan 8.240 nan 0.000 0.539 119 K N 3.689 123.932 120.400 -0.261 0.000 2.507 119 K HA 0.463 4.782 4.320 -0.002 0.000 0.253 119 K C -0.378 176.059 176.600 -0.271 0.000 0.969 119 K CA -0.598 55.569 56.287 -0.200 0.000 0.908 119 K CB 1.384 33.805 32.500 -0.132 0.000 1.127 119 K HN 0.492 nan 8.250 nan 0.000 0.437 120 V N -0.108 119.675 119.914 -0.219 0.000 2.994 120 V HA 0.465 4.584 4.120 -0.002 0.000 0.318 120 V C 1.286 177.331 176.094 -0.083 0.000 1.085 120 V CA -0.876 61.315 62.300 -0.181 0.000 0.998 120 V CB 1.887 33.623 31.823 -0.145 0.000 1.063 120 V HN 0.648 nan 8.190 nan 0.000 0.447 121 K N 1.639 122.008 120.400 -0.050 0.000 2.167 121 K HA 0.034 4.353 4.320 -0.002 0.000 0.203 121 K C 0.802 177.396 176.600 -0.010 0.000 1.052 121 K CA 1.848 58.120 56.287 -0.025 0.000 0.956 121 K CB -0.220 32.272 32.500 -0.013 0.000 0.735 121 K HN 0.722 nan 8.250 nan 0.000 0.451 122 N N 1.091 119.790 118.700 -0.001 0.000 2.904 122 N HA 0.243 4.982 4.740 -0.002 0.000 0.257 122 N C -2.202 173.319 175.510 0.019 0.000 1.363 122 N CA -2.373 50.685 53.050 0.013 0.000 0.856 122 N CB 1.239 39.738 38.487 0.020 0.000 1.166 122 N HN 0.019 nan 8.380 nan 0.000 0.499 123 P HA -0.106 nan 4.420 nan 0.000 0.231 123 P C 0.748 178.080 177.300 0.054 0.000 1.158 123 P CA 0.694 63.812 63.100 0.030 0.000 0.763 123 P CB 0.633 32.344 31.700 0.018 0.000 0.805 124 E N 1.007 121.243 120.200 0.059 0.000 2.230 124 E HA -0.107 4.242 4.350 -0.002 0.000 0.192 124 E C 0.111 176.777 176.600 0.110 0.000 0.987 124 E CA 0.358 56.818 56.400 0.100 0.000 0.841 124 E CB -0.474 29.284 29.700 0.096 0.000 0.783 124 E HN 0.080 nan 8.360 nan 0.000 0.481 125 D N 0.790 121.205 120.400 0.026 0.000 2.416 125 D HA 0.013 4.652 4.640 -0.002 0.000 0.240 125 D C -0.360 175.764 176.300 -0.294 0.000 1.250 125 D CA -0.120 53.810 54.000 -0.117 0.000 0.967 125 D CB 0.019 40.797 40.800 -0.037 0.000 1.059 125 D HN -0.001 nan 8.370 nan 0.000 0.512 126 L N 2.951 123.753 121.223 -0.702 0.000 3.034 126 L HA 0.180 4.519 4.340 -0.002 0.000 0.245 126 L C 0.524 177.112 176.870 -0.471 0.000 1.295 126 L CA -0.236 54.380 54.840 -0.373 0.000 1.068 126 L CB -0.387 41.724 42.059 0.087 0.000 1.426 126 L HN 0.288 nan 8.230 nan 0.000 0.531 127 S N -1.399 113.885 115.700 -0.694 0.000 2.579 127 S HA 0.359 4.828 4.470 -0.002 0.000 0.275 127 S C 1.674 176.281 174.600 0.011 0.000 1.345 127 S CA -0.019 58.055 58.200 -0.210 0.000 1.031 127 S CB 1.378 64.533 63.200 -0.075 0.000 0.892 127 S HN 0.307 nan 8.310 nan 0.000 0.529 128 A N 2.011 124.886 122.820 0.093 0.000 1.908 128 A HA -0.122 4.197 4.320 -0.002 0.000 0.218 128 A C 2.027 179.491 177.584 -0.199 0.000 1.181 128 A CA 1.940 53.879 52.037 -0.164 0.000 0.627 128 A CB -1.188 17.466 19.000 -0.576 0.000 0.818 128 A HN 0.894 nan 8.150 nan 0.000 0.445 129 E N -0.352 119.769 120.200 -0.132 0.000 2.049 129 E HA -0.134 4.215 4.350 -0.002 0.000 0.198 129 E C 2.136 178.702 176.600 -0.057 0.000 1.007 129 E CA 2.000 58.356 56.400 -0.074 0.000 0.809 129 E CB -0.980 28.702 29.700 -0.030 0.000 0.749 129 E HN 0.583 nan 8.360 nan 0.000 0.450 130 T N 0.612 115.134 114.554 -0.053 0.000 2.708 130 T HA -0.109 4.240 4.350 -0.002 0.000 0.266 130 T C 1.893 176.567 174.700 -0.043 0.000 1.037 130 T CA 1.466 63.543 62.100 -0.038 0.000 1.146 130 T CB -0.214 68.630 68.868 -0.039 0.000 0.865 130 T HN 0.104 nan 8.240 nan 0.000 0.435 131 M N 0.896 120.456 119.600 -0.067 0.000 2.117 131 M HA -0.032 4.447 4.480 -0.002 0.000 0.262 131 M C 2.816 179.048 176.300 -0.113 0.000 1.065 131 M CA 1.482 56.732 55.300 -0.083 0.000 1.114 131 M CB -0.470 32.049 32.600 -0.136 0.000 1.361 131 M HN 0.296 nan 8.290 nan 0.000 0.408 132 A N 0.530 123.287 122.820 -0.105 0.000 1.898 132 A HA -0.200 4.119 4.320 -0.002 0.000 0.216 132 A C 2.097 179.628 177.584 -0.088 0.000 1.181 132 A CA 2.018 54.005 52.037 -0.083 0.000 0.620 132 A CB -0.552 18.432 19.000 -0.028 0.000 0.819 132 A HN 0.372 nan 8.150 nan 0.000 0.442 133 K N 0.256 120.611 120.400 -0.074 0.000 2.063 133 K HA -0.186 4.133 4.320 -0.002 0.000 0.208 133 K C 1.379 177.906 176.600 -0.122 0.000 1.048 133 K CA 1.929 58.173 56.287 -0.072 0.000 0.928 133 K CB -0.290 32.185 32.500 -0.042 0.000 0.713 133 K HN 0.405 nan 8.250 nan 0.000 0.442 134 D N -0.068 120.241 120.400 -0.152 0.000 2.092 134 D HA -0.161 4.478 4.640 -0.002 0.000 0.193 134 D C 1.964 177.999 176.300 -0.443 0.000 0.994 134 D CA 1.614 55.416 54.000 -0.330 0.000 0.828 134 D CB -0.400 40.223 40.800 -0.296 0.000 0.963 134 D HN 0.077 nan 8.370 nan 0.000 0.450 135 V N 1.099 120.832 119.914 -0.303 0.000 2.287 135 V HA -0.213 3.906 4.120 -0.002 0.000 0.248 135 V C 2.572 178.545 176.094 -0.202 0.000 1.053 135 V CA 2.162 64.308 62.300 -0.256 0.000 1.027 135 V CB -1.132 30.585 31.823 -0.176 0.000 0.646 135 V HN 0.262 nan 8.190 nan 0.000 0.447 136 G N 0.052 108.761 108.800 -0.153 0.000 2.418 136 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.217 136 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.217 136 G C 1.422 176.251 174.900 -0.118 0.000 1.158 136 G CA 0.943 45.979 45.100 -0.107 0.000 0.771 136 G HN 0.523 nan 8.290 nan 0.000 0.545 137 N N 0.383 118.990 118.700 -0.155 0.000 2.166 137 N HA -0.097 4.642 4.740 -0.002 0.000 0.186 137 N C 2.303 177.706 175.510 -0.179 0.000 1.019 137 N CA 1.030 53.993 53.050 -0.145 0.000 0.856 137 N CB -0.527 37.873 38.487 -0.145 0.000 0.993 137 N HN 0.200 nan 8.380 nan 0.000 0.426 138 V N 0.627 120.370 119.914 -0.284 0.000 2.295 138 V HA -0.154 3.965 4.120 -0.002 0.000 0.246 138 V C 2.394 178.372 176.094 -0.193 0.000 1.049 138 V CA 1.103 63.237 62.300 -0.276 0.000 1.024 138 V CB -0.451 31.148 31.823 -0.373 0.000 0.648 138 V HN 0.062 nan 8.190 nan 0.000 0.447 139 V N -0.005 119.830 119.914 -0.132 0.000 2.343 139 V HA -0.311 3.808 4.120 -0.002 0.000 0.247 139 V C 2.441 178.533 176.094 -0.003 0.000 1.051 139 V CA 2.397 64.684 62.300 -0.022 0.000 1.036 139 V CB -0.580 31.272 31.823 0.049 0.000 0.654 139 V HN 0.700 nan 8.190 nan 0.000 0.451 140 E N 0.287 120.467 120.200 -0.034 0.000 2.077 140 E HA -0.224 4.125 4.350 -0.002 0.000 0.193 140 E C 2.206 178.778 176.600 -0.046 0.000 0.989 140 E CA 1.438 57.827 56.400 -0.018 0.000 0.800 140 E CB -0.248 29.434 29.700 -0.031 0.000 0.746 140 E HN 0.565 nan 8.360 nan 0.000 0.452 141 A N 0.589 123.355 122.820 -0.089 0.000 1.930 141 A HA -0.121 4.197 4.320 -0.002 0.000 0.217 141 A C 2.168 179.656 177.584 -0.161 0.000 1.175 141 A CA 1.385 53.364 52.037 -0.098 0.000 0.627 141 A CB -0.397 18.551 19.000 -0.086 0.000 0.815 141 A HN 0.304 nan 8.150 nan 0.000 0.443 142 M N -2.272 117.151 119.600 -0.295 0.000 2.200 142 M HA -0.073 4.406 4.480 -0.002 0.000 0.265 142 M C 1.092 177.046 176.300 -0.576 0.000 1.066 142 M CA 1.441 56.410 55.300 -0.552 0.000 1.127 142 M CB -0.084 31.934 32.600 -0.971 0.000 1.379 142 M HN 0.600 nan 8.290 nan 0.000 0.420 143 Y N -1.293 118.987 120.300 -0.034 0.000 2.471 143 Y HA 0.430 4.979 4.550 -0.002 0.000 0.249 143 Y C 1.513 177.398 175.900 -0.025 0.000 1.116 143 Y CA 0.044 58.127 58.100 -0.028 0.000 1.240 143 Y CB -0.372 38.069 38.460 -0.031 0.000 1.251 143 Y HN 0.332 nan 8.280 nan 0.000 0.527 144 G N 1.294 110.146 108.800 0.088 0.000 2.591 144 G HA2 -0.356 3.602 3.960 -0.002 0.000 0.298 144 G HA3 -0.356 3.602 3.960 -0.002 0.000 0.298 144 G C 0.657 175.591 174.900 0.056 0.000 1.195 144 G CA 0.807 45.937 45.100 0.050 0.000 0.989 144 G HN 0.307 nan 8.290 nan 0.000 0.551 145 D N 0.580 121.003 120.400 0.039 0.000 2.340 145 D HA 0.148 4.787 4.640 -0.002 0.000 0.220 145 D C 1.134 177.446 176.300 0.019 0.000 1.039 145 D CA 0.428 54.442 54.000 0.023 0.000 0.866 145 D CB 0.632 41.439 40.800 0.012 0.000 0.913 145 D HN 0.207 nan 8.370 nan 0.000 0.523 146 L N 2.587 123.831 121.223 0.034 0.000 2.679 146 L HA 0.263 4.602 4.340 -0.002 0.000 0.238 146 L C -2.502 174.353 176.870 -0.025 0.000 1.330 146 L CA -1.410 53.433 54.840 0.006 0.000 0.935 146 L CB 1.405 43.471 42.059 0.011 0.000 1.243 146 L HN -0.258 nan 8.230 nan 0.000 0.484 147 P HA 0.374 nan 4.420 nan 0.000 0.282 147 P C -2.722 174.379 177.300 -0.332 0.000 1.249 147 P CA -1.261 61.684 63.100 -0.257 0.000 0.806 147 P CB 0.819 32.446 31.700 -0.121 0.000 0.984 148 P HA 0.362 nan 4.420 nan 0.000 0.276 148 P C -2.701 174.444 177.300 -0.258 0.000 1.261 148 P CA -2.148 60.746 63.100 -0.344 0.000 0.800 148 P CB -0.886 30.578 31.700 -0.393 0.000 1.066 149 P HA 0.252 nan 4.420 nan 0.000 0.268 149 P C -0.404 176.792 177.300 -0.173 0.000 1.205 149 P CA 0.607 63.607 63.100 -0.167 0.000 0.771 149 P CB 0.284 31.900 31.700 -0.141 0.000 0.858 150 I N 2.659 123.124 120.570 -0.175 0.000 2.545 150 I HA 0.454 4.623 4.170 -0.002 0.000 0.292 150 I C -0.169 175.857 176.117 -0.152 0.000 1.040 150 I CA -0.799 60.416 61.300 -0.141 0.000 1.068 150 I CB 2.066 40.000 38.000 -0.111 0.000 1.251 150 I HN 0.221 nan 8.210 nan 0.000 0.424 151 M N 7.007 126.541 119.600 -0.109 0.000 2.125 151 M HA 0.492 4.971 4.480 -0.002 0.000 0.321 151 M C -1.599 174.659 176.300 -0.070 0.000 0.983 151 M CA -0.642 54.608 55.300 -0.083 0.000 0.934 151 M CB 1.286 33.880 32.600 -0.008 0.000 1.542 151 M HN 0.484 nan 8.290 nan 0.000 0.424 152 L N 6.138 127.316 121.223 -0.076 0.000 2.380 152 L HA 0.453 4.792 4.340 -0.002 0.000 0.273 152 L C -0.736 176.070 176.870 -0.106 0.000 1.138 152 L CA -0.097 54.685 54.840 -0.097 0.000 0.832 152 L CB 0.880 42.889 42.059 -0.083 0.000 1.124 152 L HN 0.692 nan 8.230 nan 0.000 0.454 153 I N 2.732 123.196 120.570 -0.177 0.000 2.512 153 I HA 0.484 4.653 4.170 -0.002 0.000 0.287 153 I C 0.003 175.989 176.117 -0.218 0.000 1.069 153 I CA -0.350 60.825 61.300 -0.209 0.000 1.056 153 I CB 1.994 39.804 38.000 -0.316 0.000 1.229 153 I HN 0.609 nan 8.210 nan 0.000 0.429 154 G N 3.991 112.743 108.800 -0.081 0.000 2.620 154 G HA2 0.399 4.358 3.960 -0.002 0.000 0.301 154 G HA3 0.399 4.358 3.960 -0.002 0.000 0.301 154 G C -1.871 173.077 174.900 0.080 0.000 1.347 154 G CA -0.351 44.755 45.100 0.010 0.000 0.971 154 G HN 0.637 nan 8.290 nan 0.000 0.488 155 H N 1.815 120.910 119.070 0.043 0.000 2.459 155 H HA 0.529 5.084 4.556 -0.002 0.000 0.332 155 H C 0.905 176.197 175.328 -0.060 0.000 1.094 155 H CA 0.511 56.526 56.048 -0.054 0.000 1.224 155 H CB 1.766 31.409 29.762 -0.199 0.000 1.449 155 H HN 0.764 nan 8.280 nan 0.000 0.484 156 S N 3.637 118.939 115.700 -0.665 0.000 4.137 156 S HA -0.407 4.062 4.470 -0.002 0.000 0.550 156 S C 1.939 176.415 174.600 -0.206 0.000 1.887 156 S CA 2.334 60.261 58.200 -0.454 0.000 4.230 156 S CB -1.296 61.552 63.200 -0.587 0.000 0.378 156 S HN 0.889 nan 8.310 nan 0.000 0.490 157 M N 1.310 120.774 119.600 -0.226 0.000 2.106 157 M HA -0.094 4.385 4.480 -0.002 0.000 0.259 157 M C 1.972 177.979 176.300 -0.488 0.000 1.068 157 M CA 2.766 57.775 55.300 -0.485 0.000 1.100 157 M CB -1.126 31.078 32.600 -0.660 0.000 1.351 157 M HN 0.677 nan 8.290 nan 0.000 0.404 158 G N -1.031 107.574 108.800 -0.325 0.000 2.422 158 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.218 158 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.218 158 G C 1.367 176.155 174.900 -0.188 0.000 1.140 158 G CA 0.767 45.709 45.100 -0.264 0.000 0.775 158 G HN 0.632 nan 8.290 nan 0.000 0.545 159 G N 1.052 109.758 108.800 -0.158 0.000 2.402 159 G HA2 0.087 4.046 3.960 -0.002 0.000 0.216 159 G HA3 0.087 4.046 3.960 -0.002 0.000 0.216 159 G C 2.035 176.861 174.900 -0.122 0.000 1.162 159 G CA 1.412 46.434 45.100 -0.131 0.000 0.777 159 G HN 0.575 nan 8.290 nan 0.000 0.539 160 A N 1.028 123.775 122.820 -0.121 0.000 1.902 160 A HA 0.025 4.344 4.320 -0.002 0.000 0.217 160 A C 2.314 179.888 177.584 -0.017 0.000 1.181 160 A CA 1.391 53.390 52.037 -0.064 0.000 0.623 160 A CB -0.289 18.633 19.000 -0.131 0.000 0.818 160 A HN 0.269 nan 8.150 nan 0.000 0.443 161 I N 0.117 120.583 120.570 -0.173 0.000 2.286 161 I HA -0.218 3.951 4.170 -0.002 0.000 0.248 161 I C 2.902 178.973 176.117 -0.076 0.000 1.115 161 I CA 1.252 62.467 61.300 -0.143 0.000 1.392 161 I CB -1.711 36.118 38.000 -0.285 0.000 1.065 161 I HN 0.359 nan 8.210 nan 0.000 0.418 162 A N 0.724 123.482 122.820 -0.103 0.000 1.908 162 A HA -0.154 4.165 4.320 -0.002 0.000 0.218 162 A C 2.562 180.117 177.584 -0.048 0.000 1.181 162 A CA 1.992 53.980 52.037 -0.081 0.000 0.627 162 A CB -0.953 17.996 19.000 -0.086 0.000 0.818 162 A HN 0.250 nan 8.150 nan 0.000 0.445 163 V N -0.391 119.492 119.914 -0.051 0.000 2.358 163 V HA -0.229 3.890 4.120 -0.002 0.000 0.246 163 V C 2.413 178.439 176.094 -0.113 0.000 1.047 163 V CA 1.959 64.220 62.300 -0.065 0.000 1.035 163 V CB -1.087 30.680 31.823 -0.094 0.000 0.658 163 V HN 0.644 nan 8.190 nan 0.000 0.452 164 H N 0.106 119.154 119.070 -0.036 0.000 2.387 164 H HA -0.122 4.433 4.556 -0.002 0.000 0.299 164 H C 2.484 177.787 175.328 -0.042 0.000 1.090 164 H CA 2.033 58.061 56.048 -0.033 0.000 1.332 164 H CB -0.342 29.392 29.762 -0.047 0.000 1.386 164 H HN 0.415 nan 8.280 nan 0.000 0.516 165 T N 0.761 115.343 114.554 0.046 0.000 2.701 165 T HA -0.074 4.275 4.350 -0.002 0.000 0.263 165 T C 2.362 177.050 174.700 -0.021 0.000 1.040 165 T CA 1.230 63.326 62.100 -0.008 0.000 1.147 165 T CB -0.390 68.450 68.868 -0.047 0.000 0.865 165 T HN 0.434 nan 8.240 nan 0.000 0.426 166 A N 0.989 123.791 122.820 -0.031 0.000 1.902 166 A HA -0.092 4.226 4.320 -0.002 0.000 0.217 166 A C 2.566 180.128 177.584 -0.036 0.000 1.181 166 A CA 2.116 54.129 52.037 -0.040 0.000 0.623 166 A CB -1.083 17.890 19.000 -0.044 0.000 0.818 166 A HN 0.444 nan 8.150 nan 0.000 0.443 167 S N -0.322 115.359 115.700 -0.033 0.000 2.382 167 S HA -0.098 4.371 4.470 -0.002 0.000 0.228 167 S C 1.815 176.411 174.600 -0.008 0.000 1.027 167 S CA 1.732 59.916 58.200 -0.028 0.000 0.991 167 S CB -0.319 62.857 63.200 -0.040 0.000 0.823 167 S HN 0.525 nan 8.310 nan 0.000 0.469 168 S N 1.663 117.366 115.700 0.005 0.000 2.631 168 S HA 0.173 4.642 4.470 -0.002 0.000 0.217 168 S C 0.569 175.165 174.600 -0.006 0.000 0.958 168 S CA 0.217 58.423 58.200 0.009 0.000 0.920 168 S CB -0.442 62.772 63.200 0.022 0.000 0.776 168 S HN 0.724 nan 8.310 nan 0.000 0.517 169 N N 1.019 119.709 118.700 -0.016 0.000 2.725 169 N HA -0.169 4.570 4.740 -0.002 0.000 0.251 169 N C 0.270 175.765 175.510 -0.025 0.000 1.031 169 N CA 0.275 53.310 53.050 -0.024 0.000 0.720 169 N CB -1.860 36.615 38.487 -0.020 0.000 0.930 169 N HN 0.452 nan 8.380 nan 0.000 0.543 170 L N -1.564 119.642 121.223 -0.028 0.000 2.418 170 L HA 0.117 4.456 4.340 -0.002 0.000 0.218 170 L C 0.421 177.268 176.870 -0.038 0.000 1.125 170 L CA 0.436 55.256 54.840 -0.033 0.000 0.835 170 L CB 0.227 42.263 42.059 -0.039 0.000 0.953 170 L HN 0.096 nan 8.230 nan 0.000 0.454 171 V N 0.705 120.594 119.914 -0.041 0.000 2.266 171 V HA 0.188 4.307 4.120 -0.002 0.000 0.271 171 V C -1.452 174.614 176.094 -0.046 0.000 1.032 171 V CA -0.963 61.311 62.300 -0.042 0.000 0.806 171 V CB 1.175 32.967 31.823 -0.052 0.000 1.052 171 V HN -0.012 nan 8.190 nan 0.000 0.449 172 P HA -0.180 nan 4.420 nan 0.000 0.216 172 P C 1.496 178.762 177.300 -0.057 0.000 1.154 172 P CA 1.687 64.762 63.100 -0.041 0.000 0.865 172 P CB 0.169 31.850 31.700 -0.031 0.000 0.789 173 S N -1.818 113.840 115.700 -0.070 0.000 2.671 173 S HA 0.096 4.565 4.470 -0.002 0.000 0.220 173 S C 0.565 175.094 174.600 -0.119 0.000 0.951 173 S CA -0.478 57.665 58.200 -0.095 0.000 0.932 173 S CB -1.193 61.937 63.200 -0.116 0.000 0.777 173 S HN -0.054 nan 8.310 nan 0.000 0.508 174 L N 2.553 123.712 121.223 -0.106 0.000 2.513 174 L HA 0.222 4.561 4.340 -0.002 0.000 0.272 174 L C 0.591 177.362 176.870 -0.166 0.000 1.187 174 L CA -0.034 54.730 54.840 -0.126 0.000 0.895 174 L CB 0.489 42.492 42.059 -0.095 0.000 1.147 174 L HN 0.403 nan 8.230 nan 0.000 0.483 175 L N 2.907 123.973 121.223 -0.261 0.000 2.817 175 L HA 0.736 5.074 4.340 -0.002 0.000 0.248 175 L C 0.543 177.149 176.870 -0.441 0.000 1.133 175 L CA 0.414 55.009 54.840 -0.408 0.000 0.935 175 L CB -0.505 41.147 42.059 -0.679 0.000 1.266 175 L HN 0.561 nan 8.230 nan 0.000 0.535 176 G N -0.016 108.640 108.800 -0.241 0.000 2.632 176 G HA2 0.577 4.536 3.960 -0.002 0.000 0.292 176 G HA3 0.577 4.536 3.960 -0.002 0.000 0.292 176 G C -2.576 172.332 174.900 0.014 0.000 1.465 176 G CA -0.526 44.569 45.100 -0.009 0.000 0.824 176 G HN 0.107 nan 8.290 nan 0.000 0.509 177 L N 0.484 121.739 121.223 0.053 0.000 2.464 177 L HA 0.844 5.183 4.340 -0.002 0.000 0.266 177 L C -0.940 175.941 176.870 0.019 0.000 0.965 177 L CA -0.783 54.067 54.840 0.017 0.000 0.833 177 L CB 1.747 43.813 42.059 0.013 0.000 1.296 177 L HN 0.922 nan 8.230 nan 0.000 0.405 178 C N 6.341 125.631 119.300 -0.015 0.000 2.482 178 C HA 0.806 5.265 4.460 -0.002 0.000 0.317 178 C C -0.696 174.264 174.990 -0.051 0.000 1.197 178 C CA -0.700 58.285 59.018 -0.054 0.000 1.432 178 C CB 1.033 28.692 27.740 -0.135 0.000 2.062 178 C HN 0.910 nan 8.230 nan 0.000 0.471 179 M N 6.294 125.834 119.600 -0.100 0.000 2.311 179 M HA 0.548 5.026 4.480 -0.002 0.000 0.325 179 M C -0.858 175.356 176.300 -0.143 0.000 1.061 179 M CA -0.304 54.888 55.300 -0.179 0.000 0.957 179 M CB 1.772 34.134 32.600 -0.397 0.000 1.646 179 M HN 0.491 nan 8.290 nan 0.000 0.434 180 I N 2.847 123.366 120.570 -0.085 0.000 2.362 180 I HA 0.206 4.374 4.170 -0.002 0.000 0.289 180 I C -0.329 175.752 176.117 -0.060 0.000 0.994 180 I CA -0.384 60.905 61.300 -0.018 0.000 1.158 180 I CB 1.400 39.459 38.000 0.097 0.000 1.315 180 I HN 0.734 nan 8.210 nan 0.000 0.451 181 D N 4.073 124.433 120.400 -0.066 0.000 2.708 181 D HA -0.135 4.503 4.640 -0.002 0.000 0.236 181 D C -0.780 175.403 176.300 -0.195 0.000 1.146 181 D CA 0.764 54.703 54.000 -0.101 0.000 0.662 181 D CB -0.549 40.231 40.800 -0.033 0.000 1.059 181 D HN 0.106 nan 8.370 nan 0.000 0.428 182 V N 0.695 120.477 119.914 -0.219 0.000 2.376 182 V HA 0.471 4.590 4.120 -0.002 0.000 0.287 182 V C 0.283 176.223 176.094 -0.257 0.000 1.015 182 V CA -0.697 61.461 62.300 -0.236 0.000 0.834 182 V CB 2.348 34.051 31.823 -0.201 0.000 1.001 182 V HN -0.059 nan 8.190 nan 0.000 0.428 183 V N 4.085 123.851 119.914 -0.246 0.000 2.447 183 V HA 0.269 4.388 4.120 -0.002 0.000 0.292 183 V C 1.138 177.104 176.094 -0.214 0.000 1.021 183 V CA -0.263 61.909 62.300 -0.214 0.000 0.850 183 V CB 1.578 33.302 31.823 -0.164 0.000 1.005 183 V HN 0.984 nan 8.190 nan 0.000 0.426 184 E N 4.387 124.496 120.200 -0.151 0.000 2.086 184 E HA -0.274 4.075 4.350 -0.002 0.000 0.205 184 E C 2.044 178.575 176.600 -0.115 0.000 1.027 184 E CA 2.411 58.754 56.400 -0.095 0.000 0.830 184 E CB -0.145 29.558 29.700 0.005 0.000 0.751 184 E HN 0.917 nan 8.360 nan 0.000 0.456 185 G N -0.525 108.225 108.800 -0.084 0.000 2.503 185 G HA2 -0.345 3.613 3.960 -0.002 0.000 0.221 185 G HA3 -0.345 3.613 3.960 -0.002 0.000 0.221 185 G C 1.599 176.442 174.900 -0.094 0.000 1.131 185 G CA 1.851 46.912 45.100 -0.066 0.000 0.756 185 G HN 0.524 nan 8.290 nan 0.000 0.572 186 T N -2.991 111.477 114.554 -0.144 0.000 3.040 186 T HA 0.631 4.980 4.350 -0.002 0.000 0.266 186 T C 2.196 176.741 174.700 -0.259 0.000 1.005 186 T CA 0.990 62.995 62.100 -0.158 0.000 0.906 186 T CB 0.666 69.457 68.868 -0.128 0.000 1.082 186 T HN 0.321 nan 8.240 nan 0.000 0.531 187 A N 2.948 125.524 122.820 -0.407 0.000 1.873 187 A HA -0.061 4.257 4.320 -0.002 0.000 0.218 187 A C 2.355 179.558 177.584 -0.635 0.000 1.193 187 A CA 1.734 53.314 52.037 -0.762 0.000 0.629 187 A CB -0.732 17.345 19.000 -1.539 0.000 0.826 187 A HN 0.425 nan 8.150 nan 0.000 0.447 188 M N -0.161 119.210 119.600 -0.382 0.000 2.108 188 M HA -0.138 4.341 4.480 -0.002 0.000 0.261 188 M C 1.497 177.742 176.300 -0.092 0.000 1.066 188 M CA 1.519 56.748 55.300 -0.119 0.000 1.107 188 M CB -1.564 31.066 32.600 0.050 0.000 1.356 188 M HN 0.378 nan 8.290 nan 0.000 0.406 189 D N 0.374 120.711 120.400 -0.105 0.000 2.144 189 D HA -0.035 4.604 4.640 -0.002 0.000 0.200 189 D C 2.006 178.246 176.300 -0.101 0.000 0.978 189 D CA 1.452 55.410 54.000 -0.070 0.000 0.833 189 D CB -0.127 40.635 40.800 -0.063 0.000 0.961 189 D HN 0.318 nan 8.370 nan 0.000 0.470 190 A N 0.827 123.544 122.820 -0.172 0.000 1.877 190 A HA -0.113 4.206 4.320 -0.002 0.000 0.216 190 A C 2.383 179.854 177.584 -0.187 0.000 1.186 190 A CA 0.849 52.777 52.037 -0.182 0.000 0.620 190 A CB -0.749 18.109 19.000 -0.238 0.000 0.822 190 A HN 0.191 nan 8.150 nan 0.000 0.443 191 L N -0.743 120.323 121.223 -0.262 0.000 2.093 191 L HA -0.192 4.146 4.340 -0.002 0.000 0.208 191 L C 2.298 179.096 176.870 -0.121 0.000 1.085 191 L CA 1.582 56.223 54.840 -0.331 0.000 0.755 191 L CB -0.603 40.971 42.059 -0.809 0.000 0.904 191 L HN 0.517 nan 8.230 nan 0.000 0.435 192 N N -0.601 118.098 118.700 -0.002 0.000 2.188 192 N HA -0.174 4.565 4.740 -0.002 0.000 0.184 192 N C 1.989 177.542 175.510 0.071 0.000 1.018 192 N CA 1.303 54.425 53.050 0.122 0.000 0.858 192 N CB 0.017 38.579 38.487 0.126 0.000 0.989 192 N HN 0.291 nan 8.380 nan 0.000 0.426 193 S N 0.346 116.055 115.700 0.016 0.000 2.419 193 S HA -0.086 4.383 4.470 -0.002 0.000 0.233 193 S C 1.868 176.493 174.600 0.040 0.000 1.016 193 S CA 0.743 58.953 58.200 0.017 0.000 0.974 193 S CB -0.114 63.073 63.200 -0.021 0.000 0.786 193 S HN 0.190 nan 8.310 nan 0.000 0.492 194 M N 0.999 120.616 119.600 0.027 0.000 2.236 194 M HA 0.056 4.534 4.480 -0.002 0.000 0.266 194 M C 2.347 178.750 176.300 0.172 0.000 1.070 194 M CA 1.078 56.425 55.300 0.077 0.000 1.137 194 M CB -1.081 31.523 32.600 0.006 0.000 1.378 194 M HN 0.361 nan 8.290 nan 0.000 0.426 195 Q N 0.705 120.595 119.800 0.149 0.000 2.152 195 Q HA -0.178 4.161 4.340 -0.002 0.000 0.206 195 Q C 1.612 177.683 176.000 0.117 0.000 0.985 195 Q CA 1.327 57.221 55.803 0.152 0.000 0.863 195 Q CB -0.845 28.001 28.738 0.179 0.000 0.904 195 Q HN 0.600 nan 8.270 nan 0.000 0.422 196 N N 0.158 118.935 118.700 0.128 0.000 2.084 196 N HA -0.157 4.582 4.740 -0.002 0.000 0.190 196 N C 1.711 177.310 175.510 0.148 0.000 1.030 196 N CA 1.095 54.214 53.050 0.115 0.000 0.849 196 N CB -0.618 37.937 38.487 0.114 0.000 1.012 196 N HN 0.245 nan 8.380 nan 0.000 0.423 197 F N 2.395 122.384 119.950 0.065 0.000 2.102 197 F HA -0.022 4.503 4.527 -0.002 0.000 0.298 197 F C 2.195 178.047 175.800 0.087 0.000 1.105 197 F CA 0.937 58.996 58.000 0.099 0.000 1.239 197 F CB -0.528 38.546 39.000 0.123 0.000 0.991 197 F HN -0.116 nan 8.300 nan 0.000 0.474 198 L N 0.981 122.140 121.223 -0.106 0.000 2.012 198 L HA -0.259 4.080 4.340 -0.002 0.000 0.210 198 L C 2.803 179.504 176.870 -0.281 0.000 1.073 198 L CA 2.057 56.717 54.840 -0.299 0.000 0.748 198 L CB -0.958 41.056 42.059 -0.075 0.000 0.891 198 L HN 0.236 nan 8.230 nan 0.000 0.431 199 R N 0.386 120.811 120.500 -0.124 0.000 2.148 199 R HA -0.068 4.271 4.340 -0.002 0.000 0.227 199 R C 2.009 178.249 176.300 -0.100 0.000 1.103 199 R CA 1.372 57.418 56.100 -0.090 0.000 0.983 199 R CB -0.885 29.399 30.300 -0.027 0.000 0.874 199 R HN 0.300 nan 8.270 nan 0.000 0.451 200 G N 1.169 109.905 108.800 -0.107 0.000 2.813 200 G HA2 -0.008 3.951 3.960 -0.002 0.000 0.209 200 G HA3 -0.008 3.951 3.960 -0.002 0.000 0.209 200 G C 0.322 175.168 174.900 -0.090 0.000 1.150 200 G CA -0.502 44.561 45.100 -0.062 0.000 0.785 200 G HN 0.154 nan 8.290 nan 0.000 0.535 201 R N 0.506 120.869 120.500 -0.228 0.000 2.774 201 R HA 0.236 4.575 4.340 -0.002 0.000 0.269 201 R C -2.297 173.875 176.300 -0.213 0.000 1.068 201 R CA -1.313 54.644 56.100 -0.239 0.000 1.180 201 R CB -0.185 29.856 30.300 -0.432 0.000 1.077 201 R HN 0.029 nan 8.270 nan 0.000 0.513 202 P HA 0.001 nan 4.420 nan 0.000 0.269 202 P C -0.204 176.890 177.300 -0.342 0.000 1.215 202 P CA 0.170 62.972 63.100 -0.497 0.000 0.780 202 P CB 0.580 31.680 31.700 -1.000 0.000 0.898 203 K N -0.087 120.135 120.400 -0.298 0.000 2.314 203 K HA 0.077 4.396 4.320 -0.002 0.000 0.198 203 K C 0.741 177.153 176.600 -0.313 0.000 1.045 203 K CA 0.867 57.058 56.287 -0.160 0.000 0.988 203 K CB 0.070 32.508 32.500 -0.103 0.000 0.783 203 K HN 0.653 nan 8.250 nan 0.000 0.484 204 T N -2.318 111.906 114.554 -0.551 0.000 2.821 204 T HA 0.575 4.924 4.350 -0.002 0.000 0.306 204 T C -1.196 173.019 174.700 -0.808 0.000 1.313 204 T CA -0.932 60.855 62.100 -0.522 0.000 1.012 204 T CB 1.235 69.953 68.868 -0.251 0.000 1.298 204 T HN -0.134 nan 8.240 nan 0.000 0.502 205 F N 0.532 120.378 119.950 -0.173 0.000 2.565 205 F HA 0.573 5.099 4.527 -0.001 0.000 0.313 205 F C 1.408 177.192 175.800 -0.027 0.000 1.091 205 F CA -1.211 56.710 58.000 -0.132 0.000 0.915 205 F CB 2.452 41.336 39.000 -0.194 0.000 1.208 205 F HN 0.635 nan 8.300 nan 0.000 0.453 206 K N 0.519 121.016 120.400 0.162 0.000 2.097 206 K HA -0.012 4.307 4.320 -0.002 0.000 0.206 206 K C 0.420 177.119 176.600 0.166 0.000 1.049 206 K CA 1.389 57.746 56.287 0.116 0.000 0.933 206 K CB -0.009 32.537 32.500 0.077 0.000 0.717 206 K HN 0.651 nan 8.250 nan 0.000 0.442 207 S N -1.224 114.570 115.700 0.157 0.000 2.671 207 S HA 0.231 4.700 4.470 -0.002 0.000 0.277 207 S C 0.345 174.876 174.600 -0.116 0.000 1.165 207 S CA -0.966 57.303 58.200 0.115 0.000 0.822 207 S CB 1.169 64.406 63.200 0.062 0.000 1.150 207 S HN -0.022 nan 8.310 nan 0.000 0.479 208 L N 1.271 122.294 121.223 -0.334 0.000 2.093 208 L HA 0.198 4.537 4.340 -0.002 0.000 0.208 208 L C 2.443 179.132 176.870 -0.301 0.000 1.085 208 L CA 2.210 56.702 54.840 -0.581 0.000 0.755 208 L CB -1.107 40.615 42.059 -0.562 0.000 0.904 208 L HN 1.016 nan 8.230 nan 0.000 0.435 209 E N -0.797 119.315 120.200 -0.147 0.000 2.110 209 E HA -0.291 4.057 4.350 -0.002 0.000 0.193 209 E C 1.919 178.464 176.600 -0.091 0.000 0.988 209 E CA 1.339 57.702 56.400 -0.062 0.000 0.804 209 E CB -0.076 29.629 29.700 0.009 0.000 0.745 209 E HN 0.591 nan 8.360 nan 0.000 0.458 210 N N -0.075 118.566 118.700 -0.099 0.000 2.270 210 N HA -0.085 4.654 4.740 -0.002 0.000 0.181 210 N C 1.517 176.886 175.510 -0.235 0.000 1.016 210 N CA 1.318 54.321 53.050 -0.079 0.000 0.870 210 N CB -0.117 38.406 38.487 0.060 0.000 0.979 210 N HN 0.225 nan 8.380 nan 0.000 0.431 211 A N 0.454 122.946 122.820 -0.546 0.000 1.902 211 A HA -0.046 4.273 4.320 -0.002 0.000 0.217 211 A C 2.236 179.519 177.584 -0.502 0.000 1.181 211 A CA 1.040 52.355 52.037 -1.205 0.000 0.623 211 A CB -0.709 17.564 19.000 -1.212 0.000 0.818 211 A HN 0.373 nan 8.150 nan 0.000 0.443 212 I N -0.748 119.648 120.570 -0.290 0.000 2.179 212 I HA -0.252 3.917 4.170 -0.002 0.000 0.242 212 I C 2.561 178.623 176.117 -0.092 0.000 1.088 212 I CA 1.804 63.040 61.300 -0.108 0.000 1.357 212 I CB -0.297 37.696 38.000 -0.013 0.000 1.051 212 I HN 0.513 nan 8.210 nan 0.000 0.409 213 E N 0.271 120.321 120.200 -0.250 0.000 2.077 213 E HA -0.296 4.053 4.350 -0.002 0.000 0.193 213 E C 2.107 178.490 176.600 -0.362 0.000 0.989 213 E CA 1.525 57.502 56.400 -0.705 0.000 0.800 213 E CB -0.216 28.953 29.700 -0.886 0.000 0.746 213 E HN 0.509 nan 8.360 nan 0.000 0.452 214 W N 1.343 122.475 121.300 -0.280 0.000 2.381 214 W HA -0.206 4.453 4.660 -0.002 0.000 0.301 214 W C 2.566 179.067 176.519 -0.029 0.000 1.205 214 W CA 2.399 59.690 57.345 -0.089 0.000 1.285 214 W CB -0.485 29.026 29.460 0.085 0.000 1.133 214 W HN 0.158 nan 8.180 nan 0.000 0.521 215 S N -0.376 115.368 115.700 0.073 0.000 2.400 215 S HA -0.209 4.260 4.470 -0.002 0.000 0.232 215 S C 1.629 176.080 174.600 -0.247 0.000 1.025 215 S CA 1.733 59.906 58.200 -0.046 0.000 0.993 215 S CB -0.969 62.312 63.200 0.135 0.000 0.808 215 S HN 0.143 nan 8.310 nan 0.000 0.478 216 V N 1.749 121.551 119.914 -0.187 0.000 2.331 216 V HA 0.041 4.160 4.120 -0.002 0.000 0.242 216 V C 2.579 178.551 176.094 -0.202 0.000 1.034 216 V CA 1.610 63.831 62.300 -0.131 0.000 1.027 216 V CB -0.553 31.315 31.823 0.075 0.000 0.667 216 V HN 0.429 nan 8.190 nan 0.000 0.457 217 K N 1.074 121.320 120.400 -0.257 0.000 2.283 217 K HA -0.105 4.213 4.320 -0.002 0.000 0.202 217 K C 2.229 178.642 176.600 -0.313 0.000 1.048 217 K CA 1.520 57.665 56.287 -0.236 0.000 0.948 217 K CB -0.221 32.150 32.500 -0.215 0.000 0.742 217 K HN 0.615 nan 8.250 nan 0.000 0.458 218 S N -0.677 114.690 115.700 -0.556 0.000 2.461 218 S HA 0.037 4.506 4.470 -0.002 0.000 0.228 218 S C 1.532 175.915 174.600 -0.361 0.000 1.005 218 S CA 0.655 58.509 58.200 -0.577 0.000 0.942 218 S CB 0.154 62.599 63.200 -1.259 0.000 0.776 218 S HN 0.420 nan 8.310 nan 0.000 0.514 219 G N 0.834 109.422 108.800 -0.353 0.000 2.176 219 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.232 219 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.232 219 G C 0.637 175.281 174.900 -0.425 0.000 0.986 219 G CA 0.457 45.379 45.100 -0.298 0.000 0.643 219 G HN 0.540 nan 8.290 nan 0.000 0.522 220 Q N -0.292 119.214 119.800 -0.490 0.000 2.046 220 Q HA 0.157 4.496 4.340 -0.002 0.000 0.200 220 Q C 0.886 176.553 176.000 -0.555 0.000 0.975 220 Q CA 1.095 56.495 55.803 -0.672 0.000 0.836 220 Q CB -0.004 28.606 28.738 -0.213 0.000 0.896 220 Q HN 0.661 nan 8.270 nan 0.000 0.428 221 I N 1.016 121.399 120.570 -0.313 0.000 2.466 221 I HA 0.233 4.401 4.170 -0.002 0.000 0.279 221 I C 0.183 176.196 176.117 -0.174 0.000 1.033 221 I CA -0.525 60.639 61.300 -0.226 0.000 1.123 221 I CB 1.545 39.448 38.000 -0.162 0.000 1.237 221 I HN -0.017 nan 8.210 nan 0.000 0.460 222 R N 2.262 122.663 120.500 -0.164 0.000 2.092 222 R HA -0.066 4.273 4.340 -0.002 0.000 0.231 222 R C 0.932 177.181 176.300 -0.084 0.000 1.119 222 R CA 0.918 56.948 56.100 -0.116 0.000 0.970 222 R CB -0.279 29.959 30.300 -0.103 0.000 0.864 222 R HN 0.460 nan 8.270 nan 0.000 0.440 223 N N 1.184 119.828 118.700 -0.093 0.000 2.415 223 N HA -0.047 4.692 4.740 -0.002 0.000 0.250 223 N C 0.771 176.240 175.510 -0.068 0.000 1.127 223 N CA -0.053 52.951 53.050 -0.077 0.000 0.945 223 N CB 0.639 39.074 38.487 -0.087 0.000 1.196 223 N HN 0.011 nan 8.380 nan 0.000 0.499 224 L N 3.885 125.078 121.223 -0.049 0.000 2.043 224 L HA -0.147 4.191 4.340 -0.002 0.000 0.212 224 L C 1.940 178.781 176.870 -0.049 0.000 1.075 224 L CA 1.941 56.757 54.840 -0.039 0.000 0.752 224 L CB -0.683 41.327 42.059 -0.082 0.000 0.891 224 L HN 0.737 nan 8.230 nan 0.000 0.432 225 E N -1.198 118.972 120.200 -0.051 0.000 2.058 225 E HA -0.272 4.076 4.350 -0.002 0.000 0.194 225 E C 2.256 178.816 176.600 -0.066 0.000 0.997 225 E CA 1.544 57.927 56.400 -0.029 0.000 0.801 225 E CB -0.253 29.445 29.700 -0.002 0.000 0.746 225 E HN 0.597 nan 8.360 nan 0.000 0.450 226 S N -0.520 115.114 115.700 -0.110 0.000 2.368 226 S HA -0.133 4.336 4.470 -0.002 0.000 0.225 226 S C 1.995 176.513 174.600 -0.137 0.000 1.030 226 S CA 1.200 59.299 58.200 -0.169 0.000 0.999 226 S CB -0.299 62.790 63.200 -0.184 0.000 0.844 226 S HN 0.444 nan 8.310 nan 0.000 0.459 227 A N 1.838 124.600 122.820 -0.097 0.000 1.908 227 A HA -0.130 4.189 4.320 -0.002 0.000 0.218 227 A C 2.173 179.734 177.584 -0.039 0.000 1.181 227 A CA 1.582 53.579 52.037 -0.066 0.000 0.627 227 A CB -0.648 18.336 19.000 -0.026 0.000 0.818 227 A HN 0.632 nan 8.150 nan 0.000 0.445 228 R N -1.234 119.256 120.500 -0.017 0.000 2.127 228 R HA -0.074 4.265 4.340 -0.002 0.000 0.238 228 R C 1.951 178.254 176.300 0.004 0.000 1.134 228 R CA 1.426 57.528 56.100 0.004 0.000 0.975 228 R CB -0.428 29.880 30.300 0.014 0.000 0.865 228 R HN 0.452 nan 8.270 nan 0.000 0.447 229 V N 0.125 120.033 119.914 -0.011 0.000 2.795 229 V HA -0.084 4.035 4.120 -0.002 0.000 0.243 229 V C 2.089 178.173 176.094 -0.017 0.000 1.069 229 V CA 1.610 63.917 62.300 0.012 0.000 1.089 229 V CB 0.495 32.317 31.823 -0.001 0.000 0.756 229 V HN 0.387 nan 8.190 nan 0.000 0.471 230 S N -0.458 115.201 115.700 -0.069 0.000 2.414 230 S HA -0.126 4.343 4.470 -0.002 0.000 0.227 230 S C 2.036 176.606 174.600 -0.050 0.000 1.022 230 S CA 1.168 59.324 58.200 -0.073 0.000 0.958 230 S CB -0.401 62.709 63.200 -0.151 0.000 0.797 230 S HN 0.397 nan 8.310 nan 0.000 0.493 231 M N 2.484 122.052 119.600 -0.053 0.000 2.202 231 M HA -0.035 4.444 4.480 -0.002 0.000 0.262 231 M C 2.423 178.695 176.300 -0.046 0.000 1.063 231 M CA 1.434 56.708 55.300 -0.043 0.000 1.097 231 M CB -1.465 31.085 32.600 -0.084 0.000 1.382 231 M HN 0.543 nan 8.290 nan 0.000 0.413 232 V N -1.681 118.210 119.914 -0.038 0.000 2.594 232 V HA -0.065 4.054 4.120 -0.002 0.000 0.253 232 V C 2.039 178.171 176.094 0.063 0.000 1.069 232 V CA 2.114 64.407 62.300 -0.011 0.000 1.082 232 V CB -1.710 30.134 31.823 0.034 0.000 0.680 232 V HN 0.419 nan 8.190 nan 0.000 0.469 233 G N -0.912 107.929 108.800 0.067 0.000 2.623 233 G HA2 -0.054 3.905 3.960 -0.002 0.000 0.214 233 G HA3 -0.054 3.905 3.960 -0.002 0.000 0.214 233 G C 1.458 176.438 174.900 0.132 0.000 1.138 233 G CA 0.588 45.750 45.100 0.103 0.000 0.794 233 G HN 0.604 nan 8.290 nan 0.000 0.535 234 Q N -0.418 119.469 119.800 0.144 0.000 2.398 234 Q HA 0.189 4.528 4.340 -0.002 0.000 0.204 234 Q C 0.920 177.090 176.000 0.283 0.000 0.932 234 Q CA 0.201 56.167 55.803 0.273 0.000 0.916 234 Q CB 0.680 29.646 28.738 0.381 0.000 1.024 234 Q HN 0.485 nan 8.270 nan 0.000 0.504 235 V N -1.548 118.446 119.914 0.133 0.000 3.166 235 V HA 0.677 4.795 4.120 -0.002 0.000 0.317 235 V C -0.799 175.413 176.094 0.196 0.000 1.136 235 V CA -1.134 61.223 62.300 0.096 0.000 1.035 235 V CB 1.964 33.753 31.823 -0.057 0.000 1.110 235 V HN 0.173 nan 8.190 nan 0.000 0.450 236 K N -0.068 120.464 120.400 0.220 0.000 2.556 236 K HA 0.516 4.835 4.320 -0.002 0.000 0.274 236 K C -1.249 175.329 176.600 -0.036 0.000 0.966 236 K CA -0.917 55.458 56.287 0.148 0.000 0.865 236 K CB 2.046 34.589 32.500 0.072 0.000 1.444 236 K HN 0.700 nan 8.250 nan 0.000 0.433 237 Q N 1.072 120.706 119.800 -0.276 0.000 2.332 237 Q HA 0.150 4.488 4.340 -0.002 0.000 0.263 237 Q C -0.383 175.479 176.000 -0.230 0.000 0.979 237 Q CA -0.509 54.998 55.803 -0.494 0.000 0.885 237 Q CB 0.851 29.311 28.738 -0.464 0.000 1.218 237 Q HN 0.480 nan 8.270 nan 0.000 0.405 238 C N 4.022 123.199 119.300 -0.205 0.000 2.538 238 C HA -0.022 4.437 4.460 -0.002 0.000 0.408 238 C C 0.645 175.579 174.990 -0.093 0.000 1.421 238 C CA 0.225 59.173 59.018 -0.115 0.000 1.642 238 C CB -1.669 26.010 27.740 -0.101 0.000 2.553 238 C HN 0.885 nan 8.230 nan 0.000 0.604 285 Y N -0.386 119.895 120.300 -0.033 0.000 2.496 285 Y HA 0.747 5.296 4.550 -0.002 0.000 0.331 285 Y C 1.169 176.990 175.900 -0.132 0.000 1.140 285 Y CA -0.168 57.896 58.100 -0.060 0.000 1.166 285 Y CB 2.290 40.719 38.460 -0.052 0.000 1.249 285 Y HN 0.557 nan 8.280 nan 0.000 0.479 286 T N 0.187 114.731 114.554 -0.015 0.000 2.812 286 T HA 0.408 4.757 4.350 -0.002 0.000 0.294 286 T C -1.714 172.877 174.700 -0.182 0.000 1.159 286 T CA -0.826 61.166 62.100 -0.180 0.000 1.008 286 T CB 0.531 69.349 68.868 -0.082 0.000 1.289 286 T HN 0.498 nan 8.240 nan 0.000 0.514 287 W N 2.543 123.898 121.300 0.093 0.000 2.210 287 W HA 0.360 5.019 4.660 -0.002 0.000 0.330 287 W C 1.743 178.308 176.519 0.076 0.000 1.334 287 W CA -0.524 56.881 57.345 0.099 0.000 1.227 287 W CB 0.456 29.959 29.460 0.072 0.000 1.178 287 W HN 0.700 nan 8.180 nan 0.000 0.560 288 R N 2.607 123.293 120.500 0.309 0.000 2.105 288 R HA -0.006 4.333 4.340 -0.002 0.000 0.239 288 R C 0.036 176.411 176.300 0.125 0.000 1.135 288 R CA 1.512 57.718 56.100 0.176 0.000 0.967 288 R CB -0.230 30.164 30.300 0.157 0.000 0.861 288 R HN 0.603 nan 8.270 nan 0.000 0.442 289 I N -0.403 120.262 120.570 0.158 0.000 2.827 289 I HA 0.253 4.422 4.170 -0.002 0.000 0.298 289 I C -1.485 174.707 176.117 0.126 0.000 1.235 289 I CA -1.047 60.302 61.300 0.081 0.000 1.021 289 I CB 2.092 40.044 38.000 -0.079 0.000 1.259 289 I HN -0.015 nan 8.210 nan 0.000 0.427 290 E N 5.861 126.122 120.200 0.101 0.000 2.014 290 E HA 0.174 4.523 4.350 -0.002 0.000 0.275 290 E C 0.444 177.114 176.600 0.117 0.000 0.997 290 E CA -0.382 56.070 56.400 0.087 0.000 0.804 290 E CB 1.366 31.105 29.700 0.065 0.000 1.090 290 E HN 0.492 nan 8.360 nan 0.000 0.401 291 L N 2.985 124.301 121.223 0.154 0.000 2.187 291 L HA -0.173 4.165 4.340 -0.002 0.000 0.213 291 L C 1.851 178.893 176.870 0.287 0.000 1.100 291 L CA 1.941 56.947 54.840 0.276 0.000 0.765 291 L CB -0.449 41.797 42.059 0.312 0.000 0.904 291 L HN 0.649 nan 8.230 nan 0.000 0.437 292 A N -0.922 122.000 122.820 0.170 0.000 2.024 292 A HA -0.245 4.074 4.320 -0.002 0.000 0.220 292 A C 2.221 179.772 177.584 -0.055 0.000 1.164 292 A CA 1.788 53.866 52.037 0.069 0.000 0.643 292 A CB -0.519 18.497 19.000 0.027 0.000 0.806 292 A HN 0.530 nan 8.150 nan 0.000 0.451 293 K N -0.456 119.947 120.400 0.006 0.000 2.486 293 K HA -0.039 4.279 4.320 -0.002 0.000 0.194 293 K C 1.445 178.027 176.600 -0.031 0.000 1.033 293 K CA 1.275 57.546 56.287 -0.027 0.000 1.004 293 K CB -0.122 32.395 32.500 0.027 0.000 0.798 293 K HN 0.707 nan 8.250 nan 0.000 0.495 294 T N -2.674 111.890 114.554 0.017 0.000 3.069 294 T HA 0.080 4.429 4.350 -0.002 0.000 0.252 294 T C 1.440 175.853 174.700 -0.478 0.000 1.053 294 T CA -0.187 61.965 62.100 0.085 0.000 0.964 294 T CB 0.355 69.484 68.868 0.436 0.000 1.005 294 T HN 0.126 nan 8.240 nan 0.000 0.532 295 E N 2.394 122.018 120.200 -0.961 0.000 2.171 295 E HA -0.257 4.092 4.350 -0.002 0.000 0.197 295 E C 2.056 177.943 176.600 -1.188 0.000 0.997 295 E CA 1.472 56.711 56.400 -1.936 0.000 0.810 295 E CB -0.145 28.689 29.700 -1.443 0.000 0.738 295 E HN 0.820 nan 8.360 nan 0.000 0.467 296 K N -0.753 119.162 120.400 -0.808 0.000 2.360 296 K HA -0.175 4.144 4.320 -0.002 0.000 0.201 296 K C 0.927 177.074 176.600 -0.756 0.000 1.046 296 K CA 1.377 57.234 56.287 -0.717 0.000 0.945 296 K CB -0.148 31.906 32.500 -0.743 0.000 0.750 296 K HN 0.218 nan 8.250 nan 0.000 0.464 297 Y N -1.159 118.838 120.300 -0.506 0.000 2.449 297 Y HA 0.124 4.673 4.550 -0.002 0.000 0.254 297 Y C 1.362 176.756 175.900 -0.843 0.000 1.140 297 Y CA -0.849 56.931 58.100 -0.533 0.000 1.272 297 Y CB -0.019 38.187 38.460 -0.423 0.000 1.114 297 Y HN 0.044 nan 8.280 nan 0.000 0.525 298 W N 0.808 121.598 121.300 -0.850 0.000 2.338 298 W HA -0.213 4.447 4.660 -0.002 0.000 0.304 298 W C 2.067 178.418 176.519 -0.279 0.000 1.212 298 W CA 1.271 58.180 57.345 -0.726 0.000 1.264 298 W CB -1.273 28.041 29.460 -0.245 0.000 1.142 298 W HN 0.222 nan 8.180 nan 0.000 0.512 299 D N -0.847 119.591 120.400 0.063 0.000 2.149 299 D HA -0.126 4.513 4.640 -0.002 0.000 0.198 299 D C 2.472 178.827 176.300 0.091 0.000 0.990 299 D CA 2.133 56.200 54.000 0.111 0.000 0.839 299 D CB -0.625 40.200 40.800 0.043 0.000 0.948 299 D HN 0.033 nan 8.370 nan 0.000 0.460 300 G N -0.615 108.195 108.800 0.016 0.000 2.422 300 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.218 300 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.218 300 G C 1.095 176.071 174.900 0.127 0.000 1.140 300 G CA 0.516 45.654 45.100 0.064 0.000 0.775 300 G HN 0.252 nan 8.290 nan 0.000 0.545 301 W N 0.555 121.749 121.300 -0.177 0.000 2.379 301 W HA 0.168 4.827 4.660 -0.001 0.000 0.307 301 W C 2.039 178.405 176.519 -0.255 0.000 1.200 301 W CA 0.357 57.465 57.345 -0.396 0.000 1.297 301 W CB -1.126 27.778 29.460 -0.926 0.000 1.140 301 W HN 0.210 nan 8.180 nan 0.000 0.507 302 F N -0.818 119.361 119.950 0.382 0.000 2.678 302 F HA 0.235 4.761 4.527 -0.002 0.000 0.291 302 F C 1.344 177.234 175.800 0.151 0.000 1.123 302 F CA -0.572 57.559 58.000 0.218 0.000 1.395 302 F CB -0.995 38.090 39.000 0.142 0.000 1.121 302 F HN -0.398 nan 8.300 nan 0.000 0.592 303 R N 1.056 121.736 120.500 0.301 0.000 2.473 303 R HA 0.259 4.598 4.340 -0.002 0.000 0.315 303 R C 1.197 177.595 176.300 0.163 0.000 0.972 303 R CA 1.055 57.275 56.100 0.200 0.000 1.047 303 R CB -0.433 29.959 30.300 0.153 0.000 0.932 303 R HN 0.519 nan 8.270 nan 0.000 0.411 304 G N 3.780 112.653 108.800 0.122 0.000 2.168 304 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.263 304 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.263 304 G C 0.488 175.427 174.900 0.065 0.000 0.977 304 G CA 0.300 45.451 45.100 0.085 0.000 0.659 304 G HN 0.612 nan 8.290 nan 0.000 0.533 305 L N 1.071 122.344 121.223 0.084 0.000 2.042 305 L HA 0.040 4.379 4.340 -0.002 0.000 0.210 305 L C 2.759 179.641 176.870 0.019 0.000 1.076 305 L CA 3.131 57.989 54.840 0.030 0.000 0.749 305 L CB -0.631 41.490 42.059 0.103 0.000 0.893 305 L HN 0.268 nan 8.230 nan 0.000 0.432 306 S N -0.270 115.442 115.700 0.020 0.000 2.356 306 S HA -0.194 4.275 4.470 -0.002 0.000 0.223 306 S C 1.728 176.381 174.600 0.089 0.000 1.032 306 S CA 1.911 60.121 58.200 0.017 0.000 1.005 306 S CB -0.626 62.572 63.200 -0.004 0.000 0.867 306 S HN 0.621 nan 8.310 nan 0.000 0.449 307 N N 0.633 119.372 118.700 0.064 0.000 2.309 307 N HA 0.002 4.741 4.740 -0.002 0.000 0.182 307 N C 1.592 177.128 175.510 0.044 0.000 1.018 307 N CA 0.418 53.504 53.050 0.059 0.000 0.876 307 N CB -0.118 38.397 38.487 0.046 0.000 0.972 307 N HN 0.128 nan 8.380 nan 0.000 0.434 308 L N 0.381 121.624 121.223 0.034 0.000 2.056 308 L HA -0.084 4.254 4.340 -0.002 0.000 0.207 308 L C 1.850 178.730 176.870 0.016 0.000 1.078 308 L CA 1.414 56.253 54.840 -0.002 0.000 0.749 308 L CB -0.716 41.303 42.059 -0.067 0.000 0.901 308 L HN 0.115 nan 8.230 nan 0.000 0.433 309 F N -0.258 119.619 119.950 -0.123 0.000 2.069 309 F HA -0.246 4.280 4.527 -0.002 0.000 0.298 309 F C 2.109 177.851 175.800 -0.098 0.000 1.113 309 F CA 1.857 59.774 58.000 -0.137 0.000 1.214 309 F CB -0.505 38.381 39.000 -0.190 0.000 0.978 309 F HN 0.013 nan 8.300 nan 0.000 0.474 310 L N 0.293 121.453 121.223 -0.104 0.000 2.127 310 L HA -0.232 4.107 4.340 -0.002 0.000 0.211 310 L C 2.674 179.465 176.870 -0.131 0.000 1.089 310 L CA 1.557 56.300 54.840 -0.162 0.000 0.757 310 L CB -1.059 41.020 42.059 0.034 0.000 0.899 310 L HN 0.406 nan 8.230 nan 0.000 0.434 311 S N -1.631 114.021 115.700 -0.081 0.000 2.489 311 S HA -0.056 4.412 4.470 -0.002 0.000 0.228 311 S C 1.028 175.580 174.600 -0.080 0.000 0.995 311 S CA -0.344 57.821 58.200 -0.058 0.000 0.934 311 S CB -0.841 62.342 63.200 -0.028 0.000 0.771 311 S HN 0.347 nan 8.310 nan 0.000 0.522 312 C N 5.329 124.554 119.300 -0.125 0.000 2.638 312 C HA 0.250 4.709 4.460 -0.002 0.000 0.410 312 C C -1.297 173.630 174.990 -0.105 0.000 1.404 312 C CA -1.185 57.764 59.018 -0.115 0.000 1.651 312 C CB -0.111 27.544 27.740 -0.143 0.000 2.495 312 C HN 0.481 nan 8.230 nan 0.000 0.606 313 P HA 0.168 nan 4.420 nan 0.000 0.238 313 P C -0.379 176.896 177.300 -0.041 0.000 1.714 313 P CA 0.707 63.779 63.100 -0.047 0.000 0.908 313 P CB -0.546 31.134 31.700 -0.032 0.000 1.893 314 I N -4.373 116.165 120.570 -0.052 0.000 3.006 314 I HA 0.636 4.805 4.170 -0.002 0.000 0.306 314 I C -3.164 172.947 176.117 -0.011 0.000 1.250 314 I CA -3.678 57.605 61.300 -0.028 0.000 0.996 314 I CB 1.914 39.887 38.000 -0.045 0.000 1.261 314 I HN -0.366 nan 8.210 nan 0.000 0.442 315 P HA 0.223 nan 4.420 nan 0.000 0.266 315 P C -1.338 176.101 177.300 0.231 0.000 1.195 315 P CA 0.044 63.169 63.100 0.041 0.000 0.768 315 P CB 0.443 31.933 31.700 -0.350 0.000 0.838 316 K N 1.713 122.267 120.400 0.256 0.000 2.385 316 K HA 0.707 5.026 4.320 -0.002 0.000 0.248 316 K C -1.321 175.371 176.600 0.152 0.000 0.955 316 K CA -0.944 55.416 56.287 0.123 0.000 0.816 316 K CB 1.867 34.220 32.500 -0.244 0.000 1.250 316 K HN 0.193 nan 8.250 nan 0.000 0.434 317 L N 2.711 123.897 121.223 -0.061 0.000 2.410 317 L HA 0.525 4.864 4.340 -0.002 0.000 0.270 317 L C -2.003 174.912 176.870 0.074 0.000 0.983 317 L CA -0.829 53.923 54.840 -0.148 0.000 0.822 317 L CB 1.713 43.290 42.059 -0.803 0.000 1.285 317 L HN 0.573 nan 8.230 nan 0.000 0.409 318 L N 5.797 127.130 121.223 0.183 0.000 2.325 318 L HA 0.648 4.987 4.340 -0.002 0.000 0.281 318 L C -1.667 175.237 176.870 0.057 0.000 1.004 318 L CA -0.220 54.642 54.840 0.037 0.000 0.823 318 L CB 1.494 43.555 42.059 0.004 0.000 1.236 318 L HN 0.592 nan 8.230 nan 0.000 0.415 319 L N 6.348 127.570 121.223 -0.002 0.000 2.305 319 L HA 0.521 4.860 4.340 -0.002 0.000 0.284 319 L C -0.775 176.104 176.870 0.015 0.000 1.013 319 L CA -0.544 54.313 54.840 0.029 0.000 0.819 319 L CB 1.563 43.643 42.059 0.036 0.000 1.227 319 L HN 0.537 nan 8.230 nan 0.000 0.417 320 L N 2.695 123.936 121.223 0.030 0.000 2.317 320 L HA 0.712 5.050 4.340 -0.002 0.000 0.281 320 L C 0.421 177.306 176.870 0.026 0.000 1.024 320 L CA -0.004 54.846 54.840 0.016 0.000 0.810 320 L CB 1.802 43.872 42.059 0.018 0.000 1.240 320 L HN 0.864 nan 8.230 nan 0.000 0.427 321 A N 2.111 124.944 122.820 0.021 0.000 1.730 321 A HA 0.351 4.669 4.320 -0.002 0.000 0.160 321 A C 1.590 179.181 177.584 0.012 0.000 1.746 321 A CA 0.717 52.770 52.037 0.026 0.000 1.283 321 A CB -0.842 18.185 19.000 0.044 0.000 0.995 321 A HN 0.708 nan 8.150 nan 0.000 0.764 322 G N -0.125 108.682 108.800 0.011 0.000 2.421 322 G HA2 0.268 4.227 3.960 -0.002 0.000 0.217 322 G HA3 0.268 4.227 3.960 -0.002 0.000 0.217 322 G C 0.449 175.332 174.900 -0.028 0.000 1.143 322 G CA 1.168 46.263 45.100 -0.008 0.000 0.784 322 G HN 0.419 nan 8.290 nan 0.000 0.541 323 V N 2.646 122.538 119.914 -0.037 0.000 2.488 323 V HA 0.141 4.260 4.120 -0.002 0.000 0.277 323 V C 0.666 176.742 176.094 -0.031 0.000 1.046 323 V CA 0.047 62.316 62.300 -0.052 0.000 0.986 323 V CB 1.521 33.297 31.823 -0.078 0.000 0.989 323 V HN 0.516 nan 8.190 nan 0.000 0.475 324 D N 4.222 124.605 120.400 -0.028 0.000 2.349 324 D HA 0.058 4.697 4.640 -0.002 0.000 0.214 324 D C 0.570 176.865 176.300 -0.009 0.000 1.063 324 D CA -0.043 53.949 54.000 -0.014 0.000 0.847 324 D CB 0.549 41.341 40.800 -0.013 0.000 0.933 324 D HN 0.560 nan 8.370 nan 0.000 0.513 325 R N -0.417 120.073 120.500 -0.016 0.000 2.707 325 R HA 0.551 4.889 4.340 -0.002 0.000 0.272 325 R C -0.682 175.613 176.300 -0.008 0.000 1.011 325 R CA -0.833 55.264 56.100 -0.006 0.000 0.893 325 R CB 1.902 32.197 30.300 -0.009 0.000 1.233 325 R HN -0.100 nan 8.270 nan 0.000 0.464 326 L N 1.286 122.519 121.223 0.016 0.000 2.439 326 L HA 0.332 4.671 4.340 -0.002 0.000 0.259 326 L C 0.183 177.060 176.870 0.011 0.000 1.129 326 L CA -0.596 54.259 54.840 0.026 0.000 0.803 326 L CB 0.681 42.794 42.059 0.090 0.000 1.161 326 L HN 0.700 nan 8.230 nan 0.000 0.462 327 D N -0.495 119.907 120.400 0.003 0.000 2.506 327 D HA 0.179 4.818 4.640 -0.002 0.000 0.272 327 D C 0.468 176.785 176.300 0.028 0.000 1.214 327 D CA -0.608 53.393 54.000 0.002 0.000 1.067 327 D CB 0.675 41.465 40.800 -0.016 0.000 1.117 327 D HN 0.290 nan 8.370 nan 0.000 0.578 328 K N -0.660 119.755 120.400 0.026 0.000 2.057 328 K HA -0.129 4.189 4.320 -0.002 0.000 0.207 328 K C 1.305 177.938 176.600 0.054 0.000 1.049 328 K CA 1.472 57.782 56.287 0.037 0.000 0.931 328 K CB -0.168 32.350 32.500 0.029 0.000 0.714 328 K HN 0.379 nan 8.250 nan 0.000 0.440 329 D N 1.137 121.567 120.400 0.051 0.000 2.104 329 D HA -0.148 4.491 4.640 -0.002 0.000 0.194 329 D C 1.971 178.338 176.300 0.112 0.000 0.994 329 D CA 1.143 55.184 54.000 0.069 0.000 0.830 329 D CB -0.180 40.653 40.800 0.054 0.000 0.959 329 D HN 0.149 nan 8.370 nan 0.000 0.452 330 L N 0.548 121.838 121.223 0.113 0.000 2.156 330 L HA -0.094 4.245 4.340 -0.002 0.000 0.208 330 L C 2.492 179.545 176.870 0.305 0.000 1.095 330 L CA 0.891 55.861 54.840 0.216 0.000 0.770 330 L CB -0.551 41.572 42.059 0.107 0.000 0.914 330 L HN -0.004 nan 8.230 nan 0.000 0.439 331 T N 0.384 115.043 114.554 0.174 0.000 2.708 331 T HA -0.159 4.189 4.350 -0.002 0.000 0.266 331 T C 1.936 176.705 174.700 0.115 0.000 1.037 331 T CA 1.389 63.567 62.100 0.131 0.000 1.146 331 T CB -0.169 68.746 68.868 0.078 0.000 0.865 331 T HN 0.182 nan 8.240 nan 0.000 0.435 332 I N 1.062 121.698 120.570 0.110 0.000 2.179 332 I HA -0.111 4.058 4.170 -0.002 0.000 0.242 332 I C 2.896 179.082 176.117 0.116 0.000 1.088 332 I CA 1.322 62.676 61.300 0.090 0.000 1.357 332 I CB -0.676 37.370 38.000 0.077 0.000 1.051 332 I HN 0.320 nan 8.210 nan 0.000 0.409 333 G N -0.162 108.756 108.800 0.198 0.000 2.422 333 G HA2 -0.335 3.623 3.960 -0.002 0.000 0.218 333 G HA3 -0.335 3.623 3.960 -0.002 0.000 0.218 333 G C 1.550 176.562 174.900 0.187 0.000 1.146 333 G CA 0.821 46.082 45.100 0.268 0.000 0.769 333 G HN 0.294 nan 8.290 nan 0.000 0.547 334 Q N -0.092 119.784 119.800 0.126 0.000 2.084 334 Q HA -0.001 4.338 4.340 -0.002 0.000 0.202 334 Q C 2.476 178.401 176.000 -0.126 0.000 0.978 334 Q CA 1.164 56.818 55.803 -0.249 0.000 0.844 334 Q CB -0.328 28.291 28.738 -0.198 0.000 0.898 334 Q HN 0.339 nan 8.270 nan 0.000 0.426 335 M N -0.097 119.487 119.600 -0.028 0.000 2.279 335 M HA -0.119 4.360 4.480 -0.002 0.000 0.264 335 M C 1.454 177.744 176.300 -0.015 0.000 1.062 335 M CA 1.470 56.759 55.300 -0.018 0.000 1.099 335 M CB -0.583 32.021 32.600 0.007 0.000 1.394 335 M HN 0.353 nan 8.290 nan 0.000 0.426 336 Q N -0.545 119.255 119.800 -0.000 0.000 2.403 336 Q HA 0.206 4.545 4.340 -0.002 0.000 0.203 336 Q C 0.882 176.878 176.000 -0.007 0.000 0.932 336 Q CA 0.292 56.100 55.803 0.009 0.000 0.945 336 Q CB 0.210 28.970 28.738 0.036 0.000 1.045 336 Q HN 0.692 nan 8.270 nan 0.000 0.511 337 G N 1.888 110.657 108.800 -0.052 0.000 2.273 337 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.280 337 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.280 337 G C 0.495 175.378 174.900 -0.028 0.000 1.047 337 G CA 0.567 45.624 45.100 -0.070 0.000 0.869 337 G HN 0.325 nan 8.290 nan 0.000 0.502 338 K N -1.122 119.284 120.400 0.010 0.000 2.426 338 K HA 0.363 4.681 4.320 -0.002 0.000 0.193 338 K C 0.528 177.273 176.600 0.242 0.000 1.028 338 K CA 0.950 57.312 56.287 0.125 0.000 1.047 338 K CB 0.152 32.762 32.500 0.183 0.000 0.821 338 K HN 0.824 nan 8.250 nan 0.000 0.513 339 F N -1.994 118.001 119.950 0.074 0.000 2.703 339 F HA 0.396 4.922 4.527 -0.002 0.000 0.308 339 F C -1.410 174.496 175.800 0.177 0.000 1.126 339 F CA -1.655 56.419 58.000 0.123 0.000 0.959 339 F CB 0.916 40.005 39.000 0.149 0.000 1.297 339 F HN -0.394 nan 8.300 nan 0.000 0.441 340 Q N 2.717 122.732 119.800 0.359 0.000 2.299 340 Q HA 0.608 4.947 4.340 -0.002 0.000 0.246 340 Q C -0.717 175.462 176.000 0.299 0.000 0.935 340 Q CA -0.275 55.684 55.803 0.260 0.000 0.887 340 Q CB 1.579 30.578 28.738 0.435 0.000 1.223 340 Q HN 0.823 nan 8.270 nan 0.000 0.439 341 M N 1.452 121.153 119.600 0.167 0.000 2.446 341 M HA 0.439 4.917 4.480 -0.002 0.000 0.294 341 M C -1.861 174.515 176.300 0.126 0.000 1.158 341 M CA -0.573 54.847 55.300 0.199 0.000 0.899 341 M CB 1.896 34.600 32.600 0.175 0.000 1.687 341 M HN 0.471 nan 8.290 nan 0.000 0.455 342 Q N 2.741 122.610 119.800 0.116 0.000 2.345 342 Q HA 0.520 4.859 4.340 -0.002 0.000 0.275 342 Q C -1.641 174.403 176.000 0.073 0.000 1.063 342 Q CA -0.677 55.179 55.803 0.089 0.000 0.819 342 Q CB 2.970 31.765 28.738 0.096 0.000 1.356 342 Q HN 0.642 nan 8.270 nan 0.000 0.418 343 V N 3.531 123.481 119.914 0.059 0.000 2.398 343 V HA 0.501 4.620 4.120 -0.002 0.000 0.286 343 V C 0.133 176.255 176.094 0.046 0.000 1.026 343 V CA -0.437 61.892 62.300 0.048 0.000 0.868 343 V CB 1.184 33.029 31.823 0.038 0.000 0.982 343 V HN 0.545 nan 8.190 nan 0.000 0.443 344 L N 5.144 126.394 121.223 0.045 0.000 2.304 344 L HA 0.617 4.956 4.340 -0.002 0.000 0.268 344 L C -2.360 174.530 176.870 0.033 0.000 1.010 344 L CA -2.183 52.685 54.840 0.046 0.000 0.813 344 L CB 1.632 43.725 42.059 0.057 0.000 1.315 344 L HN 0.378 nan 8.230 nan 0.000 0.445 345 P HA 0.002 nan 4.420 nan 0.000 0.266 345 P C -0.885 176.424 177.300 0.014 0.000 1.195 345 P CA -0.160 62.951 63.100 0.018 0.000 0.768 345 P CB 0.411 32.120 31.700 0.016 0.000 0.838 346 Q N 2.174 121.979 119.800 0.008 0.000 2.349 346 Q HA 0.173 4.512 4.340 -0.002 0.000 0.287 346 Q C -0.985 175.016 176.000 0.002 0.000 1.044 346 Q CA 0.356 56.162 55.803 0.004 0.000 0.918 346 Q CB 0.108 28.845 28.738 -0.002 0.000 1.242 346 Q HN 0.555 nan 8.270 nan 0.000 0.405 347 C N 3.774 123.078 119.300 0.007 0.000 2.716 347 C HA 0.592 5.051 4.460 -0.002 0.000 0.366 347 C C 1.152 176.159 174.990 0.028 0.000 1.073 347 C CA 0.039 59.064 59.018 0.012 0.000 1.260 347 C CB 0.622 28.367 27.740 0.009 0.000 1.755 347 C HN 1.042 nan 8.230 nan 0.000 0.475 348 G N 2.494 111.320 108.800 0.042 0.000 2.484 348 G HA2 0.052 4.011 3.960 -0.002 0.000 0.218 348 G HA3 0.052 4.011 3.960 -0.002 0.000 0.218 348 G C 0.741 175.633 174.900 -0.012 0.000 1.130 348 G CA 1.196 46.310 45.100 0.023 0.000 0.784 348 G HN 0.871 nan 8.290 nan 0.000 0.543 349 H N -0.031 119.010 119.070 -0.048 0.000 4.634 349 H HA 0.659 5.214 4.556 -0.002 0.000 0.143 349 H C 0.759 176.106 175.328 0.031 0.000 1.374 349 H CA 0.409 56.456 56.048 -0.001 0.000 1.270 349 H CB 0.042 29.779 29.762 -0.041 0.000 1.619 349 H HN 0.151 nan 8.280 nan 0.000 0.354 350 A N 1.077 123.922 122.820 0.042 0.000 2.273 350 A HA 0.391 4.710 4.320 -0.002 0.000 0.320 350 A C 1.026 178.433 177.584 -0.296 0.000 1.358 350 A CA -0.279 51.554 52.037 -0.339 0.000 0.910 350 A CB 0.552 19.125 19.000 -0.712 0.000 1.159 350 A HN 0.421 nan 8.150 nan 0.000 0.526 351 V N 3.436 123.290 119.914 -0.100 0.000 2.594 351 V HA -0.246 3.873 4.120 -0.002 0.000 0.253 351 V C 2.050 178.111 176.094 -0.055 0.000 1.069 351 V CA 2.904 65.180 62.300 -0.039 0.000 1.082 351 V CB -1.064 30.786 31.823 0.045 0.000 0.680 351 V HN 1.101 nan 8.190 nan 0.000 0.469 352 H N -1.624 117.301 119.070 -0.242 0.000 2.524 352 H HA 0.053 4.608 4.556 -0.002 0.000 0.282 352 H C 1.988 177.207 175.328 -0.181 0.000 1.016 352 H CA 1.307 57.218 56.048 -0.229 0.000 1.270 352 H CB -0.064 29.381 29.762 -0.529 0.000 1.394 352 H HN 0.499 nan 8.280 nan 0.000 0.568 353 E N 0.465 120.341 120.200 -0.540 0.000 2.127 353 E HA -0.068 4.281 4.350 -0.002 0.000 0.191 353 E C 1.177 177.650 176.600 -0.212 0.000 0.964 353 E CA 0.594 56.758 56.400 -0.392 0.000 0.832 353 E CB 0.231 29.634 29.700 -0.494 0.000 0.790 353 E HN 0.478 nan 8.360 nan 0.000 0.465 354 D N 0.622 120.910 120.400 -0.186 0.000 2.149 354 D HA -0.036 4.603 4.640 -0.002 0.000 0.201 354 D C 0.434 176.700 176.300 -0.056 0.000 0.972 354 D CA 0.871 54.805 54.000 -0.111 0.000 0.835 354 D CB 0.266 41.009 40.800 -0.095 0.000 0.966 354 D HN 0.057 nan 8.370 nan 0.000 0.476 355 A N 0.037 122.841 122.820 -0.026 0.000 3.355 355 A HA 0.410 4.729 4.320 -0.002 0.000 0.290 355 A C -1.890 175.739 177.584 0.074 0.000 0.973 355 A CA -0.958 51.091 52.037 0.020 0.000 0.933 355 A CB 0.764 19.781 19.000 0.027 0.000 1.138 355 A HN -0.118 nan 8.150 nan 0.000 0.490 356 P HA -0.221 nan 4.420 nan 0.000 0.216 356 P C 0.954 178.388 177.300 0.222 0.000 1.157 356 P CA 1.766 64.981 63.100 0.192 0.000 0.880 356 P CB 0.356 32.130 31.700 0.123 0.000 0.791 357 D N -1.228 119.245 120.400 0.122 0.000 2.269 357 D HA -0.093 4.546 4.640 -0.002 0.000 0.208 357 D C 1.707 178.079 176.300 0.120 0.000 0.963 357 D CA 0.894 54.954 54.000 0.099 0.000 0.864 357 D CB -0.171 40.661 40.800 0.054 0.000 0.936 357 D HN 0.050 nan 8.370 nan 0.000 0.505 358 K N -0.365 120.106 120.400 0.119 0.000 2.103 358 K HA -0.032 4.286 4.320 -0.002 0.000 0.204 358 K C 2.019 178.716 176.600 0.162 0.000 1.052 358 K CA 0.667 57.022 56.287 0.113 0.000 0.945 358 K CB 0.143 32.694 32.500 0.085 0.000 0.722 358 K HN 0.079 nan 8.250 nan 0.000 0.443 359 V N 1.503 121.551 119.914 0.223 0.000 2.358 359 V HA -0.207 3.912 4.120 -0.002 0.000 0.246 359 V C 2.393 178.746 176.094 0.433 0.000 1.047 359 V CA 1.954 64.429 62.300 0.291 0.000 1.035 359 V CB -0.623 31.379 31.823 0.298 0.000 0.658 359 V HN 0.309 nan 8.190 nan 0.000 0.452 360 A N -0.361 122.743 122.820 0.474 0.000 1.902 360 A HA -0.287 4.031 4.320 -0.002 0.000 0.217 360 A C 2.277 179.979 177.584 0.197 0.000 1.181 360 A CA 2.090 54.309 52.037 0.303 0.000 0.623 360 A CB -0.525 18.461 19.000 -0.023 0.000 0.818 360 A HN 0.623 nan 8.150 nan 0.000 0.443 361 E N -0.214 120.081 120.200 0.157 0.000 2.058 361 E HA -0.154 4.195 4.350 -0.002 0.000 0.194 361 E C 2.183 178.872 176.600 0.148 0.000 0.997 361 E CA 1.115 57.588 56.400 0.121 0.000 0.801 361 E CB -0.262 29.495 29.700 0.095 0.000 0.746 361 E HN 0.546 nan 8.360 nan 0.000 0.450 362 A N 0.413 123.335 122.820 0.170 0.000 1.902 362 A HA -0.142 4.176 4.320 -0.002 0.000 0.217 362 A C 2.409 180.127 177.584 0.223 0.000 1.181 362 A CA 1.505 53.646 52.037 0.174 0.000 0.623 362 A CB -0.679 18.412 19.000 0.152 0.000 0.818 362 A HN 0.231 nan 8.150 nan 0.000 0.443 363 V N -0.145 119.926 119.914 0.261 0.000 2.295 363 V HA -0.236 3.883 4.120 -0.002 0.000 0.246 363 V C 3.069 179.352 176.094 0.315 0.000 1.049 363 V CA 1.905 64.389 62.300 0.306 0.000 1.024 363 V CB -1.260 30.797 31.823 0.390 0.000 0.648 363 V HN 0.621 nan 8.190 nan 0.000 0.447 364 A N -0.220 122.739 122.820 0.233 0.000 1.883 364 A HA -0.258 4.061 4.320 -0.002 0.000 0.217 364 A C 2.403 180.085 177.584 0.163 0.000 1.186 364 A CA 2.651 54.791 52.037 0.172 0.000 0.624 364 A CB -1.090 17.975 19.000 0.108 0.000 0.822 364 A HN 0.501 nan 8.150 nan 0.000 0.444 365 T N -0.887 113.764 114.554 0.162 0.000 2.720 365 T HA -0.157 4.191 4.350 -0.002 0.000 0.268 365 T C 1.609 176.396 174.700 0.145 0.000 1.037 365 T CA 1.656 63.830 62.100 0.124 0.000 1.144 365 T CB -0.403 68.537 68.868 0.121 0.000 0.864 365 T HN 0.491 nan 8.240 nan 0.000 0.444 366 F N 1.552 121.560 119.950 0.097 0.000 2.102 366 F HA -0.002 4.524 4.527 -0.002 0.000 0.298 366 F C 1.945 177.841 175.800 0.160 0.000 1.105 366 F CA 1.082 59.168 58.000 0.144 0.000 1.239 366 F CB -0.458 38.675 39.000 0.221 0.000 0.991 366 F HN 0.041 nan 8.300 nan 0.000 0.474 367 L N -0.054 121.345 121.223 0.293 0.000 2.042 367 L HA -0.257 4.082 4.340 -0.002 0.000 0.210 367 L C 2.482 179.338 176.870 -0.023 0.000 1.076 367 L CA 1.559 56.527 54.840 0.212 0.000 0.749 367 L CB -0.711 41.524 42.059 0.292 0.000 0.893 367 L HN 0.200 nan 8.230 nan 0.000 0.432 368 I N -0.666 119.892 120.570 -0.021 0.000 2.252 368 I HA -0.279 3.890 4.170 -0.002 0.000 0.245 368 I C 2.828 178.824 176.117 -0.202 0.000 1.102 368 I CA 0.993 62.246 61.300 -0.077 0.000 1.385 368 I CB -0.327 37.655 38.000 -0.031 0.000 1.064 368 I HN 0.240 nan 8.210 nan 0.000 0.414 369 R N 0.471 120.805 120.500 -0.277 0.000 2.103 369 R HA -0.209 4.130 4.340 -0.002 0.000 0.242 369 R C 1.816 177.716 176.300 -0.667 0.000 1.142 369 R CA 1.661 57.493 56.100 -0.446 0.000 0.960 369 R CB -0.224 29.763 30.300 -0.523 0.000 0.858 369 R HN 0.443 nan 8.270 nan 0.000 0.439 370 H N 0.188 118.842 119.070 -0.695 0.000 2.526 370 H HA 0.207 4.762 4.556 -0.002 0.000 0.274 370 H C 0.125 174.910 175.328 -0.905 0.000 0.999 370 H CA 0.153 55.605 56.048 -0.993 0.000 1.157 370 H CB 0.396 29.074 29.762 -1.807 0.000 1.407 370 H HN 0.202 nan 8.280 nan 0.000 0.568 371 R N -0.262 119.980 120.500 -0.429 0.000 3.641 371 R HA -0.177 4.162 4.340 -0.002 0.000 0.286 371 R C 0.034 176.318 176.300 -0.026 0.000 1.153 371 R CA 0.427 56.414 56.100 -0.189 0.000 0.775 371 R CB -2.365 27.859 30.300 -0.126 0.000 1.215 371 R HN 0.198 nan 8.270 nan 0.000 0.474 372 F N -0.420 119.529 119.950 -0.002 0.000 2.512 372 F HA 0.265 4.791 4.527 -0.002 0.000 0.296 372 F C 1.596 177.406 175.800 0.015 0.000 1.110 372 F CA 0.623 58.628 58.000 0.009 0.000 1.446 372 F CB 0.223 39.238 39.000 0.024 0.000 1.092 372 F HN 0.244 nan 8.300 nan 0.000 0.554 373 A N -0.826 122.103 122.820 0.183 0.000 2.587 373 A HA 0.613 4.932 4.320 -0.002 0.000 0.293 373 A C -0.774 176.847 177.584 0.062 0.000 1.087 373 A CA -0.779 51.328 52.037 0.115 0.000 0.692 373 A CB 1.250 20.325 19.000 0.126 0.000 1.291 373 A HN -0.105 nan 8.150 nan 0.000 0.407 374 E N 1.048 121.276 120.200 0.047 0.000 2.216 374 E HA 0.454 4.802 4.350 -0.002 0.000 0.279 374 E C -2.539 174.076 176.600 0.026 0.000 0.997 374 E CA -1.732 54.684 56.400 0.027 0.000 0.817 374 E CB 1.038 30.750 29.700 0.021 0.000 1.096 374 E HN 0.307 nan 8.360 nan 0.000 0.393 375 P HA 0.072 nan 4.420 nan 0.000 0.272 375 P C 0.276 177.584 177.300 0.014 0.000 1.223 375 P CA -0.269 62.840 63.100 0.016 0.000 0.784 375 P CB 0.607 32.312 31.700 0.009 0.000 0.923 376 I N 0.000 120.578 120.570 0.013 0.000 2.984 376 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 376 I CA 0.000 61.306 61.300 0.009 0.000 1.566 376 I CB 0.000 38.004 38.000 0.007 0.000 1.214 376 I HN 0.000 nan 8.210 nan 0.000 0.494