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 2a3x_1_A DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.305 175.328 -0.038 0.000 0.993 1 H CA 0.000 56.024 56.048 -0.040 0.000 1.023 1 H CB 0.000 29.752 29.762 -0.017 0.000 1.292 2 T N 1.948 116.548 114.554 0.076 0.000 2.841 2 T HA 0.198 4.549 4.350 0.001 0.000 0.285 2 T C -0.488 174.201 174.700 -0.018 0.000 0.991 2 T CA -0.798 61.328 62.100 0.044 0.000 0.966 2 T CB 1.636 70.567 68.868 0.105 0.000 0.962 2 T HN 0.587 nan 8.240 nan 0.000 0.438 3 D N 2.143 122.524 120.400 -0.032 0.000 2.358 3 D HA 0.265 4.906 4.640 0.001 0.000 0.258 3 D C 0.031 176.247 176.300 -0.139 0.000 1.223 3 D CA -0.120 53.841 54.000 -0.064 0.000 0.886 3 D CB 0.502 41.290 40.800 -0.019 0.000 1.120 3 D HN 0.255 nan 8.370 nan 0.000 0.482 4 L N 2.868 123.936 121.223 -0.259 0.000 3.202 4 L HA 0.225 4.566 4.340 0.001 0.000 0.278 4 L C -0.021 176.824 176.870 -0.042 0.000 1.268 4 L CA -0.076 54.551 54.840 -0.354 0.000 1.034 4 L CB 0.426 41.886 42.059 -1.000 0.000 1.407 4 L HN 0.265 nan 8.230 nan 0.000 0.581 5 S N 0.980 116.706 115.700 0.043 0.000 2.466 5 S HA 0.387 4.858 4.470 0.001 0.000 0.286 5 S C 1.231 175.878 174.600 0.078 0.000 1.221 5 S CA 0.489 58.769 58.200 0.132 0.000 1.091 5 S CB 0.157 63.413 63.200 0.094 0.000 0.956 5 S HN 0.640 nan 8.310 nan 0.000 0.501 6 G N 2.565 111.420 108.800 0.091 0.000 2.149 6 G HA2 -0.217 3.744 3.960 0.001 0.000 0.235 6 G HA3 -0.217 3.744 3.960 0.001 0.000 0.235 6 G C -0.199 174.703 174.900 0.004 0.000 1.018 6 G CA 0.034 45.140 45.100 0.010 0.000 0.728 6 G HN 0.600 nan 8.290 nan 0.000 0.508 7 K N -1.127 119.318 120.400 0.075 0.000 2.444 7 K HA 0.830 5.151 4.320 0.001 0.000 0.252 7 K C -0.093 176.588 176.600 0.136 0.000 0.993 7 K CA -0.425 55.889 56.287 0.044 0.000 0.847 7 K CB 3.052 35.523 32.500 -0.048 0.000 1.340 7 K HN 0.668 nan 8.250 nan 0.000 0.446 8 V N -1.612 118.348 119.914 0.078 0.000 3.114 8 V HA 0.602 4.722 4.120 0.001 0.000 0.308 8 V C -1.234 174.896 176.094 0.060 0.000 1.168 8 V CA -1.119 61.283 62.300 0.172 0.000 1.015 8 V CB 1.378 33.389 31.823 0.314 0.000 1.050 8 V HN 0.506 nan 8.190 nan 0.000 0.433 9 F N 1.332 121.428 119.950 0.245 0.000 2.408 9 F HA 0.731 5.259 4.527 0.001 0.000 0.344 9 F C 0.224 175.991 175.800 -0.054 0.000 1.112 9 F CA -0.802 57.193 58.000 -0.008 0.000 1.096 9 F CB 1.771 40.743 39.000 -0.047 0.000 1.129 9 F HN 0.471 nan 8.300 nan 0.000 0.486 10 V N 6.098 126.009 119.914 -0.005 0.000 2.444 10 V HA 0.465 4.586 4.120 0.001 0.000 0.294 10 V C -1.226 174.698 176.094 -0.282 0.000 1.022 10 V CA -0.662 61.618 62.300 -0.033 0.000 0.850 10 V CB 0.838 32.685 31.823 0.040 0.000 0.992 10 V HN 0.489 nan 8.190 nan 0.000 0.426 11 F N 8.179 128.188 119.950 0.098 0.000 2.309 11 F HA 0.488 5.015 4.527 0.001 0.000 0.366 11 F C -1.681 174.101 175.800 -0.029 0.000 1.104 11 F CA -2.422 55.593 58.000 0.026 0.000 1.179 11 F CB 1.096 40.144 39.000 0.080 0.000 1.437 11 F HN 0.395 nan 8.300 nan 0.000 0.528 12 P HA 0.044 nan 4.420 nan 0.000 0.249 12 P C -0.594 176.791 177.300 0.142 0.000 1.229 12 P CA 0.280 63.443 63.100 0.105 0.000 0.788 12 P CB 0.244 32.016 31.700 0.120 0.000 1.072 13 R N -2.292 118.302 120.500 0.156 0.000 2.680 13 R HA 0.414 4.755 4.340 0.001 0.000 0.269 13 R C -0.885 175.443 176.300 0.045 0.000 1.026 13 R CA -0.823 55.329 56.100 0.088 0.000 0.889 13 R CB 0.594 30.955 30.300 0.101 0.000 1.241 13 R HN -0.284 nan 8.270 nan 0.000 0.463 14 E N 1.718 121.917 120.200 -0.002 0.000 2.328 14 E HA 0.182 4.532 4.350 0.001 0.000 0.265 14 E C -0.796 175.812 176.600 0.013 0.000 1.057 14 E CA 0.426 56.817 56.400 -0.014 0.000 0.916 14 E CB 0.631 30.314 29.700 -0.027 0.000 0.993 14 E HN 0.665 nan 8.360 nan 0.000 0.446 15 S N 1.595 117.309 115.700 0.023 0.000 2.671 15 S HA 0.314 4.785 4.470 0.001 0.000 0.277 15 S C -0.021 174.600 174.600 0.035 0.000 1.165 15 S CA -0.895 57.330 58.200 0.040 0.000 0.822 15 S CB 1.791 65.037 63.200 0.077 0.000 1.150 15 S HN 0.281 nan 8.310 nan 0.000 0.479 16 V N 0.581 120.527 119.914 0.053 0.000 3.604 16 V HA 0.114 4.235 4.120 0.001 0.000 0.277 16 V C 1.434 177.587 176.094 0.098 0.000 1.399 16 V CA 1.372 63.716 62.300 0.074 0.000 1.034 16 V CB -0.036 31.839 31.823 0.087 0.000 0.824 16 V HN 1.123 nan 8.190 nan 0.000 0.439 17 T N -2.807 111.805 114.554 0.097 0.000 3.034 17 T HA 0.155 4.506 4.350 0.001 0.000 0.248 17 T C 0.413 175.219 174.700 0.175 0.000 1.040 17 T CA -0.069 62.118 62.100 0.146 0.000 1.107 17 T CB -0.122 68.826 68.868 0.134 0.000 0.932 17 T HN 0.349 nan 8.240 nan 0.000 0.474 18 D N 3.886 124.366 120.400 0.134 0.000 2.363 18 D HA 0.215 4.856 4.640 0.001 0.000 0.263 18 D C 0.160 176.552 176.300 0.153 0.000 1.258 18 D CA 0.338 54.439 54.000 0.169 0.000 0.907 18 D CB 0.058 41.002 40.800 0.241 0.000 1.107 18 D HN 0.664 nan 8.370 nan 0.000 0.495 19 H N -1.151 117.916 119.070 -0.006 0.000 3.046 19 H HA 0.489 5.045 4.556 0.001 0.000 0.361 19 H C -1.729 173.600 175.328 0.001 0.000 1.235 19 H CA -1.041 54.959 56.048 -0.080 0.000 1.146 19 H CB 0.457 29.999 29.762 -0.367 0.000 1.859 19 H HN -0.007 nan 8.280 nan 0.000 0.548 20 V N 3.070 122.974 119.914 -0.016 0.000 2.313 20 V HA 0.143 4.264 4.120 0.001 0.000 0.278 20 V C 0.193 176.251 176.094 -0.060 0.000 1.017 20 V CA -0.817 61.386 62.300 -0.160 0.000 0.823 20 V CB 0.783 32.396 31.823 -0.350 0.000 1.010 20 V HN 0.656 nan 8.190 nan 0.000 0.443 21 N N 3.516 122.186 118.700 -0.050 0.000 2.530 21 N HA 0.510 5.250 4.740 0.001 0.000 0.273 21 N C -0.855 174.675 175.510 0.033 0.000 1.173 21 N CA -0.124 52.938 53.050 0.019 0.000 0.967 21 N CB 1.560 40.063 38.487 0.026 0.000 1.109 21 N HN 0.467 nan 8.380 nan 0.000 0.453 22 L N 3.081 124.322 121.223 0.029 0.000 2.406 22 L HA 0.496 4.837 4.340 0.001 0.000 0.272 22 L C -0.646 176.250 176.870 0.043 0.000 0.980 22 L CA -0.375 54.512 54.840 0.078 0.000 0.831 22 L CB 1.524 43.662 42.059 0.132 0.000 1.253 22 L HN 0.419 nan 8.230 nan 0.000 0.406 23 I N 2.013 122.608 120.570 0.041 0.000 2.353 23 I HA 0.526 4.697 4.170 0.001 0.000 0.293 23 I C 0.390 176.539 176.117 0.054 0.000 0.992 23 I CA -0.127 61.186 61.300 0.021 0.000 1.268 23 I CB 1.753 39.746 38.000 -0.013 0.000 1.387 23 I HN 0.500 nan 8.210 nan 0.000 0.478 24 T N 5.587 120.179 114.554 0.062 0.000 2.848 24 T HA 0.508 4.859 4.350 0.001 0.000 0.285 24 T C -2.086 172.662 174.700 0.080 0.000 0.995 24 T CA -1.663 60.493 62.100 0.092 0.000 0.970 24 T CB 1.545 70.493 68.868 0.134 0.000 0.976 24 T HN 0.371 nan 8.240 nan 0.000 0.441 25 P HA 0.243 nan 4.420 nan 0.000 0.242 25 P C 0.108 177.454 177.300 0.075 0.000 1.197 25 P CA 0.045 63.191 63.100 0.076 0.000 0.765 25 P CB 0.105 31.856 31.700 0.086 0.000 0.936 26 L N 0.687 121.965 121.223 0.091 0.000 2.319 26 L HA 0.127 4.468 4.340 0.001 0.000 0.280 26 L C 0.598 177.519 176.870 0.086 0.000 1.099 26 L CA 0.321 55.217 54.840 0.094 0.000 0.828 26 L CB 0.695 42.827 42.059 0.121 0.000 1.150 26 L HN -0.075 nan 8.230 nan 0.000 0.442 27 E N 3.060 123.301 120.200 0.067 0.000 3.385 27 E HA 0.194 4.545 4.350 0.001 0.000 0.206 27 E C -0.980 175.646 176.600 0.043 0.000 0.997 27 E CA -0.168 56.264 56.400 0.054 0.000 1.278 27 E CB 0.800 30.521 29.700 0.036 0.000 1.165 27 E HN 0.394 nan 8.360 nan 0.000 0.452 28 K N 1.021 121.455 120.400 0.057 0.000 2.207 28 K HA 0.417 4.738 4.320 0.001 0.000 0.255 28 K C -2.646 173.982 176.600 0.047 0.000 0.941 28 K CA -2.304 54.004 56.287 0.034 0.000 0.825 28 K CB 1.474 33.998 32.500 0.040 0.000 1.119 28 K HN -0.111 nan 8.250 nan 0.000 0.430 29 P HA -0.004 nan 4.420 nan 0.000 0.265 29 P C -1.043 176.314 177.300 0.095 0.000 1.193 29 P CA -0.187 62.914 63.100 0.001 0.000 0.765 29 P CB 0.444 32.021 31.700 -0.205 0.000 0.823 30 L N 3.097 124.440 121.223 0.201 0.000 2.276 30 L HA 0.199 4.540 4.340 0.001 0.000 0.286 30 L C 1.406 178.522 176.870 0.409 0.000 1.061 30 L CA 0.174 55.161 54.840 0.245 0.000 0.807 30 L CB 0.968 43.106 42.059 0.132 0.000 1.177 30 L HN 0.452 nan 8.230 nan 0.000 0.429 31 Q N 2.841 122.860 119.800 0.364 0.000 2.225 31 Q HA 0.164 4.505 4.340 0.001 0.000 0.193 31 Q C -0.296 175.834 176.000 0.217 0.000 0.990 31 Q CA 0.175 56.177 55.803 0.331 0.000 0.841 31 Q CB 0.572 29.480 28.738 0.283 0.000 0.941 31 Q HN 0.649 nan 8.270 nan 0.000 0.516 32 N N 0.013 118.840 118.700 0.212 0.000 2.384 32 N HA 0.440 5.181 4.740 0.001 0.000 0.301 32 N C -0.879 174.877 175.510 0.410 0.000 1.133 32 N CA -0.260 52.916 53.050 0.209 0.000 0.853 32 N CB 1.749 40.284 38.487 0.080 0.000 1.241 32 N HN 0.261 nan 8.380 nan 0.000 0.502 33 F N -2.098 117.943 119.950 0.150 0.000 2.807 33 F HA 0.647 5.175 4.527 0.001 0.000 0.316 33 F C -1.623 174.281 175.800 0.173 0.000 1.162 33 F CA -0.685 57.426 58.000 0.185 0.000 0.910 33 F CB 1.216 40.335 39.000 0.198 0.000 1.314 33 F HN 0.231 nan 8.300 nan 0.000 0.454 34 T N 2.823 117.370 114.554 -0.012 0.000 2.952 34 T HA 0.642 4.993 4.350 0.001 0.000 0.305 34 T C -2.012 172.797 174.700 0.182 0.000 1.064 34 T CA -0.398 61.631 62.100 -0.118 0.000 1.008 34 T CB 1.731 70.620 68.868 0.035 0.000 1.078 34 T HN 0.878 nan 8.240 nan 0.000 0.459 35 L N 3.049 124.295 121.223 0.038 0.000 2.372 35 L HA 0.738 5.079 4.340 0.001 0.000 0.274 35 L C -1.224 175.713 176.870 0.112 0.000 0.988 35 L CA -0.193 54.736 54.840 0.148 0.000 0.833 35 L CB 0.621 42.745 42.059 0.107 0.000 1.236 35 L HN 0.803 nan 8.230 nan 0.000 0.410 36 c N 5.098 123.825 118.600 0.212 0.000 2.456 36 c HA 0.903 5.474 4.570 0.001 0.000 0.325 36 c C -0.341 173.863 174.090 0.190 0.000 1.217 36 c CA -0.649 55.733 56.329 0.088 0.000 1.687 36 c CB 0.584 43.280 42.510 0.309 0.000 2.270 36 c HN 0.818 nan 8.230 nan 0.000 0.499 37 F N -0.146 119.787 119.950 -0.027 0.000 3.052 37 F HA 0.741 5.269 4.527 0.001 0.000 0.323 37 F C -0.960 174.887 175.800 0.078 0.000 1.178 37 F CA -1.277 56.721 58.000 -0.004 0.000 0.892 37 F CB 0.949 39.929 39.000 -0.034 0.000 1.416 37 F HN 0.305 nan 8.300 nan 0.000 0.488 38 R N 0.863 121.598 120.500 0.393 0.000 2.750 38 R HA 0.893 5.233 4.340 0.001 0.000 0.281 38 R C -1.595 175.068 176.300 0.606 0.000 0.972 38 R CA -1.294 55.079 56.100 0.455 0.000 0.912 38 R CB 2.210 32.752 30.300 0.403 0.000 1.187 38 R HN 1.058 nan 8.270 nan 0.000 0.464 39 A N 1.935 125.103 122.820 0.580 0.000 2.488 39 A HA 0.488 4.809 4.320 0.001 0.000 0.298 39 A C -2.090 175.666 177.584 0.286 0.000 1.044 39 A CA -0.507 51.815 52.037 0.475 0.000 0.693 39 A CB 1.554 20.858 19.000 0.506 0.000 1.272 39 A HN 0.643 nan 8.150 nan 0.000 0.402 40 Y N 2.001 122.212 120.300 -0.148 0.000 2.402 40 Y HA 0.644 5.194 4.550 0.001 0.000 0.325 40 Y C -0.185 175.604 175.900 -0.185 0.000 1.009 40 Y CA -0.725 57.115 58.100 -0.434 0.000 1.278 40 Y CB 1.397 39.015 38.460 -1.403 0.000 1.105 40 Y HN 1.008 nan 8.280 nan 0.000 0.476 41 S N 3.481 119.064 115.700 -0.194 0.000 2.588 41 S HA 0.513 4.984 4.470 0.001 0.000 0.275 41 S C -1.237 173.192 174.600 -0.285 0.000 1.130 41 S CA -0.662 57.331 58.200 -0.344 0.000 0.855 41 S CB 1.406 64.411 63.200 -0.325 0.000 1.116 41 S HN 0.635 nan 8.310 nan 0.000 0.472 42 D N 2.850 123.055 120.400 -0.323 0.000 3.008 42 D HA 0.249 4.889 4.640 0.001 0.000 0.312 42 D C -0.691 175.665 176.300 0.095 0.000 1.361 42 D CA -0.317 53.541 54.000 -0.237 0.000 0.858 42 D CB -0.194 40.361 40.800 -0.407 0.000 1.098 42 D HN 0.250 nan 8.370 nan 0.000 0.482 43 L N 1.092 122.402 121.223 0.146 0.000 2.264 43 L HA 0.237 4.578 4.340 0.001 0.000 0.289 43 L C 1.685 178.627 176.870 0.120 0.000 1.044 43 L CA -0.153 54.715 54.840 0.046 0.000 0.807 43 L CB 1.547 43.451 42.059 -0.258 0.000 1.192 43 L HN 0.048 nan 8.230 nan 0.000 0.425 44 S N 3.342 119.076 115.700 0.057 0.000 2.395 44 S HA 0.023 4.493 4.470 0.001 0.000 0.225 44 S C 1.039 175.586 174.600 -0.089 0.000 1.027 44 S CA 0.314 58.446 58.200 -0.113 0.000 0.965 44 S CB 0.082 63.258 63.200 -0.039 0.000 0.812 44 S HN 0.705 nan 8.310 nan 0.000 0.482 45 R N 0.855 121.348 120.500 -0.011 0.000 2.541 45 R HA 0.743 5.084 4.340 0.001 0.000 0.263 45 R C 0.139 176.476 176.300 0.062 0.000 1.112 45 R CA -0.083 56.023 56.100 0.009 0.000 1.170 45 R CB 0.060 30.373 30.300 0.022 0.000 1.167 45 R HN 0.109 nan 8.270 nan 0.000 0.582 46 A N 0.678 123.507 122.820 0.014 0.000 2.425 46 A HA 0.400 4.721 4.320 0.001 0.000 0.242 46 A C -0.853 176.738 177.584 0.011 0.000 1.077 46 A CA -0.116 51.860 52.037 -0.102 0.000 0.781 46 A CB -0.290 18.665 19.000 -0.075 0.000 1.020 46 A HN 0.769 nan 8.150 nan 0.000 0.494 47 Y N -0.797 119.279 120.300 -0.373 0.000 2.592 47 Y HA 0.623 5.174 4.550 0.001 0.000 0.334 47 Y C -0.351 175.412 175.900 -0.228 0.000 1.136 47 Y CA -0.772 57.226 58.100 -0.170 0.000 1.042 47 Y CB 0.774 39.241 38.460 0.011 0.000 1.325 47 Y HN 0.656 nan 8.280 nan 0.000 0.457 48 S N 3.447 119.256 115.700 0.181 0.000 2.452 48 S HA 0.342 4.813 4.470 0.001 0.000 0.284 48 S C 0.323 175.024 174.600 0.169 0.000 1.171 48 S CA -0.642 57.703 58.200 0.243 0.000 1.064 48 S CB 0.393 63.773 63.200 0.300 0.000 0.967 48 S HN 0.727 nan 8.310 nan 0.000 0.484 49 L N 3.951 125.255 121.223 0.136 0.000 2.049 49 L HA 0.401 4.742 4.340 0.001 0.000 0.203 49 L C 0.464 177.307 176.870 -0.045 0.000 1.074 49 L CA 1.403 56.255 54.840 0.019 0.000 0.749 49 L CB -0.862 41.292 42.059 0.159 0.000 0.907 49 L HN 0.798 nan 8.230 nan 0.000 0.439 50 F N -0.937 118.973 119.950 -0.066 0.000 2.574 50 F HA 0.440 4.967 4.527 0.001 0.000 0.313 50 F C -0.360 175.485 175.800 0.074 0.000 1.130 50 F CA -0.685 57.285 58.000 -0.050 0.000 0.936 50 F CB 1.770 40.740 39.000 -0.050 0.000 1.219 50 F HN -0.291 nan 8.300 nan 0.000 0.445 51 S N 5.522 120.917 115.700 -0.509 0.000 2.659 51 S HA 0.477 4.948 4.470 0.001 0.000 0.312 51 S C -2.093 172.288 174.600 -0.366 0.000 1.114 51 S CA -0.326 57.711 58.200 -0.272 0.000 1.063 51 S CB 0.548 63.657 63.200 -0.151 0.000 0.996 51 S HN 0.600 nan 8.310 nan 0.000 0.478 52 Y N 5.052 125.211 120.300 -0.234 0.000 2.338 52 Y HA 0.630 5.180 4.550 0.001 0.000 0.328 52 Y C -0.968 174.912 175.900 -0.034 0.000 0.965 52 Y CA -0.724 57.302 58.100 -0.124 0.000 1.208 52 Y CB 0.847 39.345 38.460 0.063 0.000 1.132 52 Y HN 0.701 nan 8.280 nan 0.000 0.469 53 N N 2.347 120.986 118.700 -0.101 0.000 2.238 53 N HA 0.583 5.324 4.740 0.001 0.000 0.302 53 N C -0.966 174.574 175.510 0.050 0.000 1.072 53 N CA -0.577 52.482 53.050 0.015 0.000 0.792 53 N CB 2.034 40.516 38.487 -0.009 0.000 1.425 53 N HN 0.617 nan 8.380 nan 0.000 0.478 54 T N -1.896 112.754 114.554 0.159 0.000 2.927 54 T HA 0.425 4.776 4.350 0.001 0.000 0.286 54 T C -0.131 174.625 174.700 0.093 0.000 1.040 54 T CA -0.799 61.401 62.100 0.166 0.000 1.010 54 T CB 1.048 69.977 68.868 0.101 0.000 1.177 54 T HN 0.313 nan 8.240 nan 0.000 0.546 55 Q N 0.062 119.730 119.800 -0.221 0.000 2.255 55 Q HA 0.419 4.760 4.340 0.001 0.000 0.280 55 Q C 1.403 177.328 176.000 -0.126 0.000 1.068 55 Q CA 1.670 57.258 55.803 -0.360 0.000 0.911 55 Q CB -0.401 28.044 28.738 -0.487 0.000 1.157 55 Q HN 1.302 nan 8.270 nan 0.000 0.380 56 G N 3.648 112.404 108.800 -0.074 0.000 2.205 56 G HA2 -0.322 3.639 3.960 0.001 0.000 0.261 56 G HA3 -0.322 3.639 3.960 0.001 0.000 0.261 56 G C 0.093 174.991 174.900 -0.003 0.000 0.980 56 G CA 0.301 45.379 45.100 -0.036 0.000 0.632 56 G HN 0.573 nan 8.290 nan 0.000 0.533 57 R N 0.132 120.644 120.500 0.020 0.000 2.574 57 R HA 0.495 4.835 4.340 0.001 0.000 0.288 57 R C -1.592 174.733 176.300 0.042 0.000 1.004 57 R CA -0.696 55.426 56.100 0.036 0.000 0.895 57 R CB 1.410 31.750 30.300 0.067 0.000 1.191 57 R HN 0.193 nan 8.270 nan 0.000 0.444 58 D N 1.499 121.904 120.400 0.009 0.000 2.210 58 D HA 0.176 4.816 4.640 0.001 0.000 0.249 58 D C -0.593 175.689 176.300 -0.031 0.000 1.062 58 D CA 0.098 54.086 54.000 -0.021 0.000 0.891 58 D CB 0.703 41.466 40.800 -0.062 0.000 1.186 58 D HN 0.448 nan 8.370 nan 0.000 0.432 59 N N 1.868 120.538 118.700 -0.050 0.000 2.696 59 N HA -0.201 4.540 4.740 0.001 0.000 0.256 59 N C 0.214 175.748 175.510 0.039 0.000 1.031 59 N CA 0.740 53.746 53.050 -0.073 0.000 0.730 59 N CB -0.791 37.525 38.487 -0.284 0.000 0.894 59 N HN 0.562 nan 8.380 nan 0.000 0.544 60 E N -0.050 120.227 120.200 0.130 0.000 2.208 60 E HA 0.083 4.434 4.350 0.001 0.000 0.193 60 E C 0.119 176.772 176.600 0.089 0.000 0.988 60 E CA 0.808 57.314 56.400 0.177 0.000 0.828 60 E CB 0.223 30.119 29.700 0.327 0.000 0.763 60 E HN 0.421 nan 8.360 nan 0.000 0.478 61 L N 0.402 121.710 121.223 0.142 0.000 2.752 61 L HA 0.409 4.750 4.340 0.001 0.000 0.257 61 L C -2.190 174.839 176.870 0.266 0.000 0.968 61 L CA -0.455 54.438 54.840 0.088 0.000 0.953 61 L CB 1.372 43.281 42.059 -0.252 0.000 1.286 61 L HN 0.009 nan 8.230 nan 0.000 0.443 62 L N 5.103 126.508 121.223 0.305 0.000 2.376 62 L HA 0.719 5.060 4.340 0.001 0.000 0.275 62 L C -1.083 176.092 176.870 0.509 0.000 0.987 62 L CA -0.439 54.608 54.840 0.344 0.000 0.828 62 L CB 2.055 44.163 42.059 0.081 0.000 1.249 62 L HN 0.345 nan 8.230 nan 0.000 0.409 63 V N 5.512 125.741 119.914 0.525 0.000 2.385 63 V HA 0.303 4.424 4.120 0.001 0.000 0.269 63 V C -0.927 175.479 176.094 0.519 0.000 1.043 63 V CA -0.302 62.330 62.300 0.553 0.000 0.906 63 V CB 0.855 33.029 31.823 0.584 0.000 0.995 63 V HN 0.618 nan 8.190 nan 0.000 0.467 64 Y N 4.676 125.179 120.300 0.337 0.000 2.442 64 Y HA 0.550 5.101 4.550 0.001 0.000 0.344 64 Y C -0.164 175.749 175.900 0.021 0.000 0.976 64 Y CA -1.281 56.925 58.100 0.178 0.000 1.040 64 Y CB 1.804 40.428 38.460 0.274 0.000 1.228 64 Y HN 0.611 nan 8.280 nan 0.000 0.451 65 K N 4.469 124.442 120.400 -0.711 0.000 2.211 65 K HA 0.269 4.590 4.320 0.001 0.000 0.275 65 K C 0.233 176.289 176.600 -0.908 0.000 1.024 65 K CA -0.174 55.593 56.287 -0.867 0.000 0.887 65 K CB 0.965 32.737 32.500 -1.214 0.000 1.084 65 K HN 0.790 nan 8.250 nan 0.000 0.463 66 E N 4.269 124.175 120.200 -0.490 0.000 2.075 66 E HA -0.002 4.349 4.350 0.001 0.000 0.190 66 E C 0.142 176.593 176.600 -0.247 0.000 0.969 66 E CA 0.855 57.112 56.400 -0.239 0.000 0.815 66 E CB 0.298 29.963 29.700 -0.059 0.000 0.776 66 E HN 0.679 nan 8.360 nan 0.000 0.457 67 R N -1.028 119.289 120.500 -0.305 0.000 2.826 67 R HA 0.381 4.722 4.340 0.001 0.000 0.269 67 R C -0.781 175.326 176.300 -0.321 0.000 1.031 67 R CA -0.786 55.157 56.100 -0.262 0.000 0.900 67 R CB 0.715 30.904 30.300 -0.185 0.000 1.318 67 R HN -0.215 nan 8.270 nan 0.000 0.447 68 V N 1.479 121.215 119.914 -0.296 0.000 2.458 68 V HA 0.274 4.395 4.120 0.001 0.000 0.287 68 V C 1.381 177.365 176.094 -0.182 0.000 1.009 68 V CA 1.823 63.964 62.300 -0.266 0.000 1.091 68 V CB 0.068 31.670 31.823 -0.368 0.000 0.960 68 V HN 1.100 nan 8.190 nan 0.000 0.476 69 G N 4.145 112.857 108.800 -0.147 0.000 2.194 69 G HA2 -0.183 3.778 3.960 0.001 0.000 0.236 69 G HA3 -0.183 3.778 3.960 0.001 0.000 0.236 69 G C -0.029 174.802 174.900 -0.115 0.000 0.987 69 G CA 0.022 45.088 45.100 -0.057 0.000 0.635 69 G HN 0.641 nan 8.290 nan 0.000 0.520 70 E N -0.353 119.656 120.200 -0.319 0.000 2.176 70 E HA 0.649 5.000 4.350 0.001 0.000 0.267 70 E C -1.347 174.899 176.600 -0.591 0.000 0.893 70 E CA -0.726 55.488 56.400 -0.310 0.000 0.761 70 E CB 1.363 30.926 29.700 -0.227 0.000 1.133 70 E HN 0.297 nan 8.360 nan 0.000 0.409 71 Y N 0.485 120.598 120.300 -0.311 0.000 2.406 71 Y HA 0.355 4.906 4.550 0.001 0.000 0.340 71 Y C -0.256 175.439 175.900 -0.342 0.000 0.975 71 Y CA -0.697 57.162 58.100 -0.401 0.000 1.056 71 Y CB 2.279 40.317 38.460 -0.703 0.000 1.210 71 Y HN 0.328 nan 8.280 nan 0.000 0.448 72 S N 3.551 119.341 115.700 0.150 0.000 2.513 72 S HA 0.672 5.143 4.470 0.001 0.000 0.299 72 S C -1.551 173.335 174.600 0.476 0.000 1.087 72 S CA -0.714 57.642 58.200 0.261 0.000 1.012 72 S CB 1.940 65.230 63.200 0.150 0.000 1.044 72 S HN 0.542 nan 8.310 nan 0.000 0.485 73 L N 2.724 124.161 121.223 0.357 0.000 2.346 73 L HA 0.644 4.985 4.340 0.001 0.000 0.276 73 L C -1.956 174.914 176.870 -0.000 0.000 1.006 73 L CA -0.418 54.567 54.840 0.243 0.000 0.817 73 L CB 0.904 43.023 42.059 0.098 0.000 1.272 73 L HN 0.661 nan 8.230 nan 0.000 0.421 74 Y N 5.533 125.886 120.300 0.087 0.000 2.331 74 Y HA 0.564 5.115 4.550 0.001 0.000 0.338 74 Y C -0.221 175.613 175.900 -0.109 0.000 0.992 74 Y CA -0.684 57.413 58.100 -0.005 0.000 1.121 74 Y CB 1.643 40.105 38.460 0.004 0.000 1.184 74 Y HN 0.304 nan 8.280 nan 0.000 0.469 75 I N 3.473 123.984 120.570 -0.099 0.000 2.464 75 I HA 0.282 4.453 4.170 0.001 0.000 0.277 75 I C 0.581 176.532 176.117 -0.277 0.000 1.040 75 I CA -0.647 60.450 61.300 -0.338 0.000 1.153 75 I CB 0.768 38.257 38.000 -0.851 0.000 1.274 75 I HN 0.887 nan 8.210 nan 0.000 0.469 76 G N 6.148 114.869 108.800 -0.131 0.000 2.351 76 G HA2 -0.309 3.652 3.960 0.001 0.000 0.297 76 G HA3 -0.309 3.652 3.960 0.001 0.000 0.297 76 G C 0.923 175.775 174.900 -0.080 0.000 1.054 76 G CA 0.695 45.733 45.100 -0.104 0.000 1.123 76 G HN 0.804 nan 8.290 nan 0.000 0.512 77 R N -2.248 118.246 120.500 -0.010 0.000 3.928 77 R HA -0.227 4.114 4.340 0.001 0.000 0.417 77 R C 0.943 177.239 176.300 -0.006 0.000 0.647 77 R CA 2.110 58.190 56.100 -0.032 0.000 1.610 77 R CB -1.471 28.739 30.300 -0.151 0.000 2.164 77 R HN 0.782 nan 8.270 nan 0.000 0.406 78 H N 0.656 119.720 119.070 -0.009 0.000 2.652 78 H HA 0.347 4.904 4.556 0.001 0.000 0.349 78 H C 0.204 175.459 175.328 -0.122 0.000 1.099 78 H CA 0.431 56.442 56.048 -0.063 0.000 1.417 78 H CB 0.983 30.665 29.762 -0.133 0.000 1.457 78 H HN 0.062 nan 8.280 nan 0.000 0.568 79 K N 2.393 122.750 120.400 -0.073 0.000 2.316 79 K HA 0.557 4.878 4.320 0.001 0.000 0.251 79 K C -1.454 175.039 176.600 -0.178 0.000 0.934 79 K CA -0.909 55.160 56.287 -0.363 0.000 0.802 79 K CB 1.316 33.508 32.500 -0.513 0.000 1.171 79 K HN 0.437 nan 8.250 nan 0.000 0.426 80 V N -0.647 119.167 119.914 -0.167 0.000 2.876 80 V HA 0.687 4.808 4.120 0.001 0.000 0.312 80 V C -1.007 175.096 176.094 0.014 0.000 1.085 80 V CA -0.599 61.682 62.300 -0.032 0.000 0.945 80 V CB 1.798 33.646 31.823 0.042 0.000 1.017 80 V HN 0.782 nan 8.190 nan 0.000 0.428 81 T N 2.459 117.029 114.554 0.028 0.000 2.937 81 T HA 0.613 4.964 4.350 0.001 0.000 0.297 81 T C -0.460 174.243 174.700 0.004 0.000 0.991 81 T CA -0.332 61.778 62.100 0.017 0.000 0.990 81 T CB 1.572 70.426 68.868 -0.023 0.000 0.991 81 T HN 0.853 nan 8.240 nan 0.000 0.440 82 S N 2.210 117.884 115.700 -0.042 0.000 2.536 82 S HA 0.616 5.086 4.470 0.001 0.000 0.298 82 S C -0.614 173.913 174.600 -0.122 0.000 1.083 82 S CA -0.938 57.221 58.200 -0.069 0.000 0.995 82 S CB 1.106 64.293 63.200 -0.020 0.000 1.058 82 S HN 0.530 nan 8.310 nan 0.000 0.488 83 K N 1.168 121.519 120.400 -0.080 0.000 2.221 83 K HA 0.831 5.152 4.320 0.001 0.000 0.243 83 K C -1.284 175.285 176.600 -0.051 0.000 0.968 83 K CA -0.859 55.390 56.287 -0.063 0.000 0.846 83 K CB 2.048 34.516 32.500 -0.053 0.000 1.141 83 K HN 0.310 nan 8.250 nan 0.000 0.434 84 V N 2.289 122.192 119.914 -0.019 0.000 3.147 84 V HA 0.326 4.447 4.120 0.001 0.000 0.299 84 V C -1.476 174.626 176.094 0.014 0.000 1.302 84 V CA -0.900 61.393 62.300 -0.012 0.000 1.015 84 V CB 2.094 33.902 31.823 -0.024 0.000 1.086 84 V HN 0.651 nan 8.190 nan 0.000 0.437 85 I N 5.002 125.578 120.570 0.009 0.000 2.471 85 I HA 0.411 4.582 4.170 0.001 0.000 0.286 85 I C 0.216 176.363 176.117 0.050 0.000 1.079 85 I CA 0.524 61.839 61.300 0.025 0.000 1.398 85 I CB 0.609 38.619 38.000 0.017 0.000 1.403 85 I HN 0.788 nan 8.210 nan 0.000 0.530 86 E N 6.214 126.460 120.200 0.077 0.000 2.390 86 E HA 0.473 4.823 4.350 0.001 0.000 0.277 86 E C -1.513 175.171 176.600 0.139 0.000 0.939 86 E CA -1.207 55.262 56.400 0.115 0.000 0.769 86 E CB 1.549 31.347 29.700 0.162 0.000 1.251 86 E HN 0.297 nan 8.360 nan 0.000 0.450 87 K N 1.400 121.890 120.400 0.151 0.000 2.237 87 K HA 0.314 4.635 4.320 0.001 0.000 0.270 87 K C -1.082 175.672 176.600 0.256 0.000 1.015 87 K CA -0.345 56.041 56.287 0.166 0.000 0.949 87 K CB 0.614 33.190 32.500 0.127 0.000 0.976 87 K HN 0.459 nan 8.250 nan 0.000 0.472 88 F N 4.208 124.198 119.950 0.068 0.000 2.536 88 F HA 0.346 4.874 4.527 0.001 0.000 0.322 88 F C -2.217 173.611 175.800 0.047 0.000 1.144 88 F CA -2.133 55.904 58.000 0.062 0.000 0.924 88 F CB 0.989 40.016 39.000 0.044 0.000 1.181 88 F HN 0.415 nan 8.300 nan 0.000 0.438 89 P HA 0.824 nan 4.420 nan 0.000 0.281 89 P C -1.884 175.419 177.300 0.005 0.000 1.264 89 P CA -0.634 62.191 63.100 -0.459 0.000 0.824 89 P CB 1.883 33.212 31.700 -0.619 0.000 1.092 90 A N 1.180 124.108 122.820 0.180 0.000 2.582 90 A HA 0.587 4.908 4.320 0.001 0.000 0.297 90 A C -3.085 174.695 177.584 0.326 0.000 1.059 90 A CA -1.175 51.013 52.037 0.251 0.000 0.705 90 A CB 0.615 19.728 19.000 0.188 0.000 1.279 90 A HN 0.359 nan 8.150 nan 0.000 0.404 91 P HA 0.348 nan 4.420 nan 0.000 0.268 91 P C -0.549 176.932 177.300 0.301 0.000 1.204 91 P CA 0.058 63.290 63.100 0.220 0.000 0.768 91 P CB 0.968 32.771 31.700 0.173 0.000 0.842 92 V N 3.283 123.404 119.914 0.346 0.000 2.914 92 V HA 0.444 4.565 4.120 0.001 0.000 0.314 92 V C -1.159 175.116 176.094 0.302 0.000 1.084 92 V CA -0.634 61.835 62.300 0.281 0.000 0.963 92 V CB 2.037 34.003 31.823 0.238 0.000 1.025 92 V HN 0.645 nan 8.190 nan 0.000 0.432 93 H N 6.084 125.198 119.070 0.074 0.000 2.800 93 H HA 0.501 5.057 4.556 0.001 0.000 0.322 93 H C -1.608 173.608 175.328 -0.188 0.000 0.979 93 H CA -0.527 55.525 56.048 0.007 0.000 1.277 93 H CB 1.439 31.307 29.762 0.177 0.000 1.484 93 H HN 0.571 nan 8.280 nan 0.000 0.512 94 I N 5.650 125.718 120.570 -0.837 0.000 2.355 94 I HA 0.198 4.369 4.170 0.001 0.000 0.288 94 I C -0.220 175.417 176.117 -0.800 0.000 0.999 94 I CA -0.472 60.353 61.300 -0.791 0.000 1.163 94 I CB 1.113 38.612 38.000 -0.835 0.000 1.316 94 I HN 0.456 nan 8.210 nan 0.000 0.454 95 c N 5.861 124.218 118.600 -0.405 0.000 2.351 95 c HA 0.736 5.307 4.570 0.001 0.000 0.326 95 c C -0.029 174.031 174.090 -0.050 0.000 1.272 95 c CA -0.654 55.551 56.329 -0.207 0.000 1.650 95 c CB 1.490 43.910 42.510 -0.150 0.000 2.257 95 c HN 0.594 nan 8.230 nan 0.000 0.505 96 V N 4.186 124.012 119.914 -0.146 0.000 2.686 96 V HA 0.840 4.960 4.120 0.001 0.000 0.306 96 V C -0.483 175.390 176.094 -0.368 0.000 1.065 96 V CA 0.072 62.194 62.300 -0.298 0.000 0.894 96 V CB 2.323 33.819 31.823 -0.545 0.000 1.004 96 V HN 1.022 nan 8.190 nan 0.000 0.424 97 S N 5.776 121.283 115.700 -0.323 0.000 2.521 97 S HA 0.739 5.210 4.470 0.001 0.000 0.295 97 S C -1.559 172.916 174.600 -0.208 0.000 1.098 97 S CA -0.607 57.355 58.200 -0.396 0.000 0.999 97 S CB 1.643 64.717 63.200 -0.210 0.000 1.034 97 S HN 1.135 nan 8.310 nan 0.000 0.483 98 W N 2.962 124.013 121.300 -0.416 0.000 2.619 98 W HA 0.540 5.201 4.660 0.001 0.000 0.327 98 W C -0.914 175.640 176.519 0.059 0.000 1.027 98 W CA -0.469 56.841 57.345 -0.058 0.000 1.233 98 W CB 1.400 30.965 29.460 0.175 0.000 1.370 98 W HN 0.856 nan 8.180 nan 0.000 0.453 99 E N 3.489 123.252 120.200 -0.729 0.000 2.134 99 E HA 0.132 4.483 4.350 0.001 0.000 0.278 99 E C 0.695 176.559 176.600 -1.227 0.000 0.959 99 E CA -0.075 55.899 56.400 -0.710 0.000 0.783 99 E CB 1.982 31.458 29.700 -0.374 0.000 1.095 99 E HN 0.494 nan 8.360 nan 0.000 0.399 100 S N 2.397 117.453 115.700 -1.073 0.000 2.402 100 S HA -0.104 4.367 4.470 0.001 0.000 0.229 100 S C 1.437 175.761 174.600 -0.461 0.000 1.021 100 S CA 1.668 59.302 58.200 -0.943 0.000 0.974 100 S CB 0.156 63.041 63.200 -0.525 0.000 0.800 100 S HN 0.516 nan 8.310 nan 0.000 0.484 101 S N 0.976 116.474 115.700 -0.337 0.000 2.406 101 S HA -0.009 4.462 4.470 0.001 0.000 0.228 101 S C 1.867 176.368 174.600 -0.166 0.000 1.020 101 S CA 1.085 59.169 58.200 -0.195 0.000 0.965 101 S CB -0.084 63.036 63.200 -0.134 0.000 0.798 101 S HN 0.773 nan 8.310 nan 0.000 0.488 102 S N -0.642 114.931 115.700 -0.212 0.000 2.559 102 S HA 0.505 4.976 4.470 0.001 0.000 0.226 102 S C 1.466 175.988 174.600 -0.130 0.000 1.030 102 S CA 0.414 58.528 58.200 -0.143 0.000 0.956 102 S CB 0.364 63.491 63.200 -0.121 0.000 0.900 102 S HN 0.722 nan 8.310 nan 0.000 0.510 103 G N 1.939 110.602 108.800 -0.228 0.000 2.184 103 G HA2 -0.220 3.741 3.960 0.001 0.000 0.264 103 G HA3 -0.220 3.741 3.960 0.001 0.000 0.264 103 G C 0.046 174.959 174.900 0.022 0.000 0.975 103 G CA 0.201 45.278 45.100 -0.039 0.000 0.642 103 G HN 0.511 nan 8.290 nan 0.000 0.536 104 I N 1.864 122.361 120.570 -0.123 0.000 2.578 104 I HA 0.406 4.577 4.170 0.001 0.000 0.286 104 I C 1.136 177.286 176.117 0.055 0.000 1.126 104 I CA 0.012 61.299 61.300 -0.023 0.000 1.380 104 I CB 0.097 38.061 38.000 -0.060 0.000 1.408 104 I HN 0.395 nan 8.210 nan 0.000 0.532 105 A N 6.925 129.834 122.820 0.148 0.000 2.309 105 A HA 0.360 4.680 4.320 0.001 0.000 0.290 105 A C 0.299 177.885 177.584 0.004 0.000 1.206 105 A CA -0.474 51.630 52.037 0.111 0.000 0.850 105 A CB 0.230 19.298 19.000 0.113 0.000 1.118 105 A HN 0.741 nan 8.150 nan 0.000 0.523 106 E N 2.293 122.458 120.200 -0.057 0.000 2.149 106 E HA 0.402 4.753 4.350 0.001 0.000 0.255 106 E C -1.643 174.936 176.600 -0.035 0.000 0.888 106 E CA -0.241 56.151 56.400 -0.014 0.000 0.742 106 E CB 0.651 30.429 29.700 0.129 0.000 1.164 106 E HN 0.565 nan 8.360 nan 0.000 0.422 107 F N 2.642 122.532 119.950 -0.099 0.000 2.404 107 F HA 0.366 4.894 4.527 0.002 0.000 0.345 107 F C -0.643 174.985 175.800 -0.287 0.000 1.110 107 F CA -0.279 57.660 58.000 -0.101 0.000 1.130 107 F CB 0.719 39.657 39.000 -0.104 0.000 1.129 107 F HN 0.400 nan 8.300 nan 0.000 0.500 108 W N 6.450 127.798 121.300 0.080 0.000 2.521 108 W HA 0.482 5.143 4.660 0.001 0.000 0.310 108 W C -1.234 175.203 176.519 -0.137 0.000 1.000 108 W CA -0.575 56.742 57.345 -0.047 0.000 1.353 108 W CB 0.856 30.270 29.460 -0.076 0.000 1.276 108 W HN 0.065 nan 8.180 nan 0.000 0.417 109 I N 4.768 125.326 120.570 -0.021 0.000 2.304 109 I HA 0.088 4.259 4.170 0.001 0.000 0.291 109 I C 0.524 176.572 176.117 -0.114 0.000 1.018 109 I CA -0.467 60.749 61.300 -0.141 0.000 1.260 109 I CB 0.713 38.578 38.000 -0.226 0.000 1.390 109 I HN 0.546 nan 8.210 nan 0.000 0.475 110 N N 5.446 124.050 118.700 -0.160 0.000 2.714 110 N HA -0.208 4.533 4.740 0.001 0.000 0.252 110 N C 1.080 176.163 175.510 -0.712 0.000 1.014 110 N CA 1.053 53.785 53.050 -0.531 0.000 0.735 110 N CB -0.793 37.524 38.487 -0.284 0.000 0.924 110 N HN 1.111 nan 8.380 nan 0.000 0.540 111 G N -1.679 106.909 108.800 -0.354 0.000 2.153 111 G HA2 -0.317 3.644 3.960 0.001 0.000 0.252 111 G HA3 -0.317 3.644 3.960 0.001 0.000 0.252 111 G C 0.098 175.118 174.900 0.200 0.000 0.994 111 G CA 0.866 45.929 45.100 -0.062 0.000 0.698 111 G HN 0.504 nan 8.290 nan 0.000 0.521 112 T N 2.702 117.337 114.554 0.134 0.000 2.792 112 T HA 0.591 4.942 4.350 0.001 0.000 0.280 112 T C -2.584 172.012 174.700 -0.174 0.000 0.990 112 T CA -1.038 61.081 62.100 0.032 0.000 0.960 112 T CB 2.966 71.809 68.868 -0.042 0.000 0.939 112 T HN 0.112 nan 8.240 nan 0.000 0.439 113 P HA 0.288 nan 4.420 nan 0.000 0.282 113 P C -0.472 176.501 177.300 -0.545 0.000 1.262 113 P CA -0.427 61.994 63.100 -1.131 0.000 0.773 113 P CB 0.641 31.475 31.700 -1.442 0.000 0.879 114 L N 3.024 123.992 121.223 -0.426 0.000 2.439 114 L HA 0.315 4.655 4.340 0.001 0.000 0.259 114 L C 0.662 177.423 176.870 -0.182 0.000 1.129 114 L CA -1.428 53.281 54.840 -0.218 0.000 0.803 114 L CB 0.585 42.567 42.059 -0.128 0.000 1.161 114 L HN 0.119 nan 8.230 nan 0.000 0.462 115 V N 1.511 121.358 119.914 -0.111 0.000 2.506 115 V HA -0.085 4.035 4.120 0.001 0.000 0.296 115 V C 0.643 176.713 176.094 -0.039 0.000 1.004 115 V CA 0.021 62.275 62.300 -0.078 0.000 1.150 115 V CB -0.801 30.992 31.823 -0.051 0.000 0.911 115 V HN 0.641 nan 8.190 nan 0.000 0.476 116 K N 4.919 125.287 120.400 -0.053 0.000 2.489 116 K HA 0.194 4.515 4.320 0.001 0.000 0.278 116 K C 0.153 176.762 176.600 0.016 0.000 1.000 116 K CA 0.038 56.313 56.287 -0.020 0.000 1.012 116 K CB 0.406 32.886 32.500 -0.034 0.000 0.903 116 K HN 0.541 nan 8.250 nan 0.000 0.485 117 K N 0.615 121.046 120.400 0.051 0.000 2.346 117 K HA 0.598 4.919 4.320 0.001 0.000 0.238 117 K C -0.204 176.441 176.600 0.075 0.000 1.039 117 K CA -0.975 55.349 56.287 0.062 0.000 0.861 117 K CB 2.133 34.688 32.500 0.091 0.000 1.278 117 K HN 0.774 nan 8.250 nan 0.000 0.460 118 G N 0.811 109.656 108.800 0.075 0.000 2.731 118 G HA2 0.664 4.625 3.960 0.001 0.000 0.298 118 G HA3 0.664 4.625 3.960 0.001 0.000 0.298 118 G C -1.347 173.611 174.900 0.097 0.000 1.424 118 G CA -0.693 44.466 45.100 0.099 0.000 1.029 118 G HN 0.507 nan 8.290 nan 0.000 0.518 119 L N -0.898 120.433 121.223 0.179 0.000 2.591 119 L HA 0.778 5.118 4.340 0.001 0.000 0.257 119 L C -0.060 176.930 176.870 0.201 0.000 0.935 119 L CA -1.339 53.556 54.840 0.092 0.000 0.873 119 L CB 1.980 44.040 42.059 0.003 0.000 1.397 119 L HN 0.592 nan 8.230 nan 0.000 0.414 120 R N 1.556 122.057 120.500 0.001 0.000 3.152 120 R HA -0.152 4.189 4.340 0.001 0.000 0.252 120 R C -0.386 176.089 176.300 0.292 0.000 0.930 120 R CA 0.688 56.808 56.100 0.034 0.000 0.642 120 R CB -0.989 29.207 30.300 -0.174 0.000 1.205 120 R HN 0.935 nan 8.270 nan 0.000 0.452 121 Q N 0.220 120.104 119.800 0.140 0.000 2.313 121 Q HA 0.266 4.607 4.340 0.001 0.000 0.266 121 Q C 1.109 177.143 176.000 0.058 0.000 0.989 121 Q CA 1.280 57.132 55.803 0.081 0.000 0.890 121 Q CB 0.667 29.414 28.738 0.015 0.000 1.200 121 Q HN 0.593 nan 8.270 nan 0.000 0.396 122 G N 3.305 112.092 108.800 -0.022 0.000 2.176 122 G HA2 -0.325 3.636 3.960 0.001 0.000 0.252 122 G HA3 -0.325 3.636 3.960 0.001 0.000 0.252 122 G C -0.803 174.018 174.900 -0.131 0.000 1.024 122 G CA 0.450 45.481 45.100 -0.115 0.000 0.755 122 G HN 0.664 nan 8.290 nan 0.000 0.507 123 Y N -0.527 119.682 120.300 -0.150 0.000 2.446 123 Y HA 0.719 5.270 4.550 0.002 0.000 0.338 123 Y C -0.584 175.254 175.900 -0.103 0.000 1.055 123 Y CA -1.839 56.231 58.100 -0.050 0.000 1.101 123 Y CB 1.080 39.629 38.460 0.148 0.000 1.221 123 Y HN 0.028 nan 8.280 nan 0.000 0.460 124 F N 5.428 125.166 119.950 -0.353 0.000 2.426 124 F HA 0.386 4.913 4.527 0.001 0.000 0.348 124 F C -0.139 175.466 175.800 -0.325 0.000 1.124 124 F CA -1.103 56.803 58.000 -0.157 0.000 1.008 124 F CB 1.379 40.304 39.000 -0.126 0.000 1.139 124 F HN 0.366 nan 8.300 nan 0.000 0.452 125 V N 3.692 123.741 119.914 0.224 0.000 2.585 125 V HA 0.182 4.303 4.120 0.001 0.000 0.296 125 V C 0.396 176.584 176.094 0.157 0.000 1.035 125 V CA -0.324 62.074 62.300 0.162 0.000 1.084 125 V CB 0.557 32.367 31.823 -0.021 0.000 0.953 125 V HN 0.694 nan 8.190 nan 0.000 0.483 126 E N 4.206 124.521 120.200 0.193 0.000 2.383 126 E HA 0.463 4.813 4.350 0.001 0.000 0.264 126 E C 0.424 177.161 176.600 0.228 0.000 1.050 126 E CA 0.378 56.879 56.400 0.168 0.000 0.896 126 E CB 1.719 31.503 29.700 0.139 0.000 0.982 126 E HN 1.032 nan 8.360 nan 0.000 0.424 127 A N 2.569 125.470 122.820 0.136 0.000 2.251 127 A HA 0.126 4.447 4.320 0.001 0.000 0.278 127 A C 0.046 177.676 177.584 0.076 0.000 1.206 127 A CA -0.197 51.913 52.037 0.123 0.000 0.822 127 A CB 0.349 19.391 19.000 0.070 0.000 1.187 127 A HN 0.747 nan 8.150 nan 0.000 0.504 128 Q N -1.649 118.183 119.800 0.054 0.000 2.453 128 Q HA -0.122 4.219 4.340 0.001 0.000 0.350 128 Q C -2.370 173.651 176.000 0.035 0.000 1.447 128 Q CA 0.711 56.535 55.803 0.035 0.000 0.968 128 Q CB -1.812 26.933 28.738 0.012 0.000 1.175 128 Q HN 0.633 nan 8.270 nan 0.000 0.354 129 P HA 0.444 nan 4.420 nan 0.000 0.283 129 P C -0.780 176.412 177.300 -0.180 0.000 1.271 129 P CA -0.615 62.322 63.100 -0.271 0.000 0.841 129 P CB 1.014 32.172 31.700 -0.903 0.000 1.122 130 K N 1.209 121.430 120.400 -0.298 0.000 2.507 130 K HA 0.502 4.823 4.320 0.001 0.000 0.253 130 K C -1.041 175.357 176.600 -0.336 0.000 0.969 130 K CA -0.375 55.687 56.287 -0.374 0.000 0.908 130 K CB -0.075 31.963 32.500 -0.771 0.000 1.127 130 K HN 0.299 nan 8.250 nan 0.000 0.437 131 I N 4.959 125.376 120.570 -0.255 0.000 2.331 131 I HA 0.259 4.430 4.170 0.001 0.000 0.292 131 I C -0.328 175.669 176.117 -0.200 0.000 0.998 131 I CA -0.644 60.491 61.300 -0.275 0.000 1.267 131 I CB 1.485 39.370 38.000 -0.192 0.000 1.386 131 I HN 0.324 nan 8.210 nan 0.000 0.476 132 V N 5.231 125.002 119.914 -0.239 0.000 2.815 132 V HA 0.740 4.861 4.120 0.001 0.000 0.314 132 V C -1.094 174.885 176.094 -0.192 0.000 1.064 132 V CA -0.832 61.385 62.300 -0.138 0.000 0.952 132 V CB 2.059 33.826 31.823 -0.094 0.000 1.020 132 V HN 0.488 nan 8.190 nan 0.000 0.439 133 L N 3.539 124.695 121.223 -0.112 0.000 2.409 133 L HA 0.909 5.250 4.340 0.001 0.000 0.272 133 L C 0.719 177.415 176.870 -0.290 0.000 0.980 133 L CA 1.179 55.944 54.840 -0.125 0.000 0.826 133 L CB 1.559 43.649 42.059 0.052 0.000 1.268 133 L HN 1.305 nan 8.230 nan 0.000 0.407 134 G N 1.633 110.094 108.800 -0.565 0.000 2.213 134 G HA2 -0.155 3.805 3.960 0.001 0.000 0.236 134 G HA3 -0.155 3.805 3.960 0.001 0.000 0.236 134 G C 0.218 174.859 174.900 -0.433 0.000 0.991 134 G CA -0.186 44.364 45.100 -0.916 0.000 0.629 134 G HN 0.470 nan 8.290 nan 0.000 0.517 135 Q N -0.388 119.200 119.800 -0.353 0.000 2.587 135 Q HA 0.658 4.999 4.340 0.001 0.000 0.293 135 Q C -1.140 174.763 176.000 -0.163 0.000 1.083 135 Q CA -0.740 54.843 55.803 -0.366 0.000 0.792 135 Q CB 1.672 29.825 28.738 -0.974 0.000 1.484 135 Q HN 0.290 nan 8.270 nan 0.000 0.446 136 E N 1.517 121.717 120.200 0.001 0.000 2.185 136 E HA 0.235 4.586 4.350 0.001 0.000 0.261 136 E C -1.177 175.560 176.600 0.228 0.000 0.879 136 E CA -0.327 56.131 56.400 0.096 0.000 0.756 136 E CB 1.179 30.941 29.700 0.103 0.000 1.152 136 E HN 0.464 nan 8.360 nan 0.000 0.416 137 Q N 2.894 122.774 119.800 0.135 0.000 2.286 137 Q HA 0.158 4.499 4.340 0.001 0.000 0.257 137 Q C -0.126 175.847 176.000 -0.045 0.000 0.941 137 Q CA 0.028 55.875 55.803 0.074 0.000 0.912 137 Q CB 1.184 29.925 28.738 0.005 0.000 1.192 137 Q HN 0.453 nan 8.270 nan 0.000 0.410 138 D N -0.184 120.148 120.400 -0.113 0.000 2.473 138 D HA 0.036 4.677 4.640 0.001 0.000 0.242 138 D C 0.431 176.665 176.300 -0.111 0.000 1.106 138 D CA 0.460 54.392 54.000 -0.112 0.000 0.854 138 D CB 0.795 41.530 40.800 -0.109 0.000 1.192 138 D HN 0.493 nan 8.370 nan 0.000 0.503 139 S N -0.952 114.660 115.700 -0.148 0.000 2.795 139 S HA 0.297 4.768 4.470 0.001 0.000 0.308 139 S C -0.564 174.007 174.600 -0.048 0.000 1.098 139 S CA -0.666 57.480 58.200 -0.091 0.000 0.934 139 S CB 1.054 64.185 63.200 -0.116 0.000 1.300 139 S HN 0.010 nan 8.310 nan 0.000 0.566 140 Y N 1.418 121.645 120.300 -0.123 0.000 2.620 140 Y HA 0.445 4.996 4.550 0.001 0.000 0.352 140 Y C 1.314 177.148 175.900 -0.109 0.000 1.140 140 Y CA 0.474 58.513 58.100 -0.102 0.000 1.529 140 Y CB -0.641 37.772 38.460 -0.078 0.000 1.321 140 Y HN 1.201 nan 8.280 nan 0.000 0.501 141 G N 2.917 111.479 108.800 -0.397 0.000 2.136 141 G HA2 -0.136 3.825 3.960 0.001 0.000 0.242 141 G HA3 -0.136 3.825 3.960 0.001 0.000 0.242 141 G C 0.279 175.006 174.900 -0.289 0.000 0.989 141 G CA 0.110 45.016 45.100 -0.323 0.000 0.682 141 G HN 1.278 nan 8.290 nan 0.000 0.522 142 G N -1.772 106.720 108.800 -0.514 0.000 2.815 142 G HA2 0.682 4.643 3.960 0.001 0.000 0.305 142 G HA3 0.682 4.643 3.960 0.001 0.000 0.305 142 G C -0.157 174.076 174.900 -1.111 0.000 1.277 142 G CA 0.082 44.591 45.100 -0.985 0.000 0.795 142 G HN 0.870 nan 8.290 nan 0.000 0.528 143 K N -0.273 119.594 120.400 -0.888 0.000 4.868 143 K HA -0.147 4.173 4.320 0.001 0.000 0.324 143 K C -1.185 175.133 176.600 -0.470 0.000 0.971 143 K CA 0.617 56.590 56.287 -0.522 0.000 1.034 143 K CB -1.115 31.211 32.500 -0.290 0.000 1.672 143 K HN 0.263 nan 8.250 nan 0.000 0.426 144 F N 0.643 120.544 119.950 -0.080 0.000 2.440 144 F HA 0.392 4.920 4.527 0.001 0.000 0.328 144 F C 1.080 176.855 175.800 -0.041 0.000 1.070 144 F CA -1.000 56.957 58.000 -0.073 0.000 1.011 144 F CB 0.840 39.788 39.000 -0.088 0.000 1.226 144 F HN 0.072 nan 8.300 nan 0.000 0.491 145 D N 0.877 121.395 120.400 0.196 0.000 2.278 145 D HA 0.226 4.867 4.640 0.001 0.000 0.245 145 D C 0.890 177.246 176.300 0.094 0.000 1.052 145 D CA -0.345 53.720 54.000 0.109 0.000 0.834 145 D CB 1.809 42.660 40.800 0.086 0.000 1.194 145 D HN 0.566 nan 8.370 nan 0.000 0.481 146 R N 1.374 121.916 120.500 0.070 0.000 2.092 146 R HA -0.094 4.246 4.340 0.001 0.000 0.231 146 R C 1.552 177.879 176.300 0.046 0.000 1.119 146 R CA 1.310 57.440 56.100 0.050 0.000 0.970 146 R CB 0.125 30.449 30.300 0.039 0.000 0.864 146 R HN 0.370 nan 8.270 nan 0.000 0.440 147 S N -0.826 114.907 115.700 0.056 0.000 2.650 147 S HA 0.032 4.503 4.470 0.001 0.000 0.219 147 S C 1.087 175.747 174.600 0.099 0.000 0.960 147 S CA 0.071 58.308 58.200 0.062 0.000 0.925 147 S CB 0.490 63.724 63.200 0.056 0.000 0.775 147 S HN 0.404 nan 8.310 nan 0.000 0.525 148 Q N 1.191 121.060 119.800 0.116 0.000 2.157 148 Q HA 0.209 4.549 4.340 0.001 0.000 0.235 148 Q C 0.107 176.202 176.000 0.158 0.000 0.803 148 Q CA -0.069 55.842 55.803 0.180 0.000 0.967 148 Q CB 1.066 29.935 28.738 0.218 0.000 1.150 148 Q HN 0.669 nan 8.270 nan 0.000 0.482 149 S N 0.153 115.901 115.700 0.080 0.000 2.573 149 S HA 0.138 4.609 4.470 0.001 0.000 0.277 149 S C -0.325 174.296 174.600 0.035 0.000 1.346 149 S CA -0.525 57.686 58.200 0.018 0.000 1.034 149 S CB 0.480 63.664 63.200 -0.026 0.000 0.879 149 S HN 0.222 nan 8.310 nan 0.000 0.528 150 F N 2.866 122.697 119.950 -0.198 0.000 2.410 150 F HA 0.582 5.110 4.527 0.002 0.000 0.349 150 F C -0.290 175.368 175.800 -0.236 0.000 1.117 150 F CA -0.898 56.951 58.000 -0.250 0.000 1.104 150 F CB 1.254 40.087 39.000 -0.279 0.000 1.122 150 F HN 0.588 nan 8.300 nan 0.000 0.483 151 V N 7.425 126.761 119.914 -0.964 0.000 2.444 151 V HA 0.973 5.094 4.120 0.001 0.000 0.294 151 V C -0.408 175.019 176.094 -1.113 0.000 1.022 151 V CA 0.629 62.495 62.300 -0.724 0.000 0.850 151 V CB 0.612 32.229 31.823 -0.343 0.000 0.992 151 V HN 1.302 nan 8.190 nan 0.000 0.426 152 G N 5.342 113.702 108.800 -0.734 0.000 2.332 152 G HA2 0.176 4.137 3.960 0.001 0.000 0.265 152 G HA3 0.176 4.137 3.960 0.001 0.000 0.265 152 G C -1.249 173.754 174.900 0.171 0.000 1.329 152 G CA -0.476 44.351 45.100 -0.455 0.000 0.949 152 G HN 0.775 nan 8.290 nan 0.000 0.476 153 E N -0.682 119.717 120.200 0.330 0.000 2.212 153 E HA 0.722 5.072 4.350 0.001 0.000 0.268 153 E C -0.856 176.124 176.600 0.634 0.000 0.902 153 E CA -0.595 56.098 56.400 0.489 0.000 0.779 153 E CB 2.566 32.488 29.700 0.370 0.000 1.172 153 E HN 0.417 nan 8.360 nan 0.000 0.409 154 I N 1.407 122.341 120.570 0.606 0.000 2.619 154 I HA 0.604 4.775 4.170 0.001 0.000 0.292 154 I C -0.018 176.262 176.117 0.272 0.000 1.100 154 I CA -0.425 61.133 61.300 0.430 0.000 1.043 154 I CB 2.189 40.358 38.000 0.282 0.000 1.239 154 I HN 0.641 nan 8.210 nan 0.000 0.420 155 G N 2.196 110.995 108.800 -0.001 0.000 2.663 155 G HA2 0.380 4.340 3.960 0.001 0.000 0.299 155 G HA3 0.380 4.340 3.960 0.001 0.000 0.299 155 G C -1.154 173.175 174.900 -0.952 0.000 1.372 155 G CA -0.496 44.202 45.100 -0.670 0.000 0.781 155 G HN 0.473 nan 8.290 nan 0.000 0.491 156 D N -1.237 118.261 120.400 -1.503 0.000 2.692 156 D HA -0.165 4.476 4.640 0.001 0.000 0.233 156 D C 0.063 176.069 176.300 -0.491 0.000 1.172 156 D CA 0.957 54.477 54.000 -0.800 0.000 0.636 156 D CB -0.702 40.029 40.800 -0.114 0.000 1.028 156 D HN 0.487 nan 8.370 nan 0.000 0.419 157 L N 0.768 121.496 121.223 -0.825 0.000 2.265 157 L HA 0.423 4.763 4.340 0.001 0.000 0.288 157 L C -0.960 175.711 176.870 -0.333 0.000 1.058 157 L CA -0.352 54.351 54.840 -0.228 0.000 0.809 157 L CB 0.410 42.456 42.059 -0.021 0.000 1.179 157 L HN -0.019 nan 8.230 nan 0.000 0.429 158 Y N 5.064 125.386 120.300 0.037 0.000 2.442 158 Y HA 0.601 5.152 4.550 0.001 0.000 0.344 158 Y C -0.267 175.427 175.900 -0.344 0.000 0.976 158 Y CA -0.688 57.277 58.100 -0.225 0.000 1.040 158 Y CB 2.163 40.366 38.460 -0.428 0.000 1.228 158 Y HN 0.510 nan 8.280 nan 0.000 0.451 159 M N 3.840 123.265 119.600 -0.292 0.000 2.204 159 M HA 0.410 4.891 4.480 0.001 0.000 0.293 159 M C -1.920 174.278 176.300 -0.170 0.000 0.994 159 M CA -0.327 54.919 55.300 -0.091 0.000 0.925 159 M CB 1.679 34.343 32.600 0.107 0.000 1.577 159 M HN 0.659 nan 8.290 nan 0.000 0.439 160 W N 2.590 124.014 121.300 0.207 0.000 2.578 160 W HA 0.295 4.956 4.660 0.001 0.000 0.353 160 W C 0.349 176.994 176.519 0.212 0.000 1.088 160 W CA -0.347 57.100 57.345 0.171 0.000 1.235 160 W CB 1.196 30.717 29.460 0.102 0.000 1.362 160 W HN 0.636 nan 8.180 nan 0.000 0.592 161 D N -0.073 120.568 120.400 0.403 0.000 2.460 161 D HA 0.016 4.657 4.640 0.001 0.000 0.229 161 D C 0.075 176.537 176.300 0.271 0.000 1.170 161 D CA 0.087 54.280 54.000 0.322 0.000 0.827 161 D CB -0.006 40.936 40.800 0.237 0.000 0.973 161 D HN 0.158 nan 8.370 nan 0.000 0.496 162 S N -1.479 114.379 115.700 0.263 0.000 2.588 162 S HA 0.440 4.910 4.470 0.001 0.000 0.275 162 S C -0.643 173.993 174.600 0.059 0.000 1.130 162 S CA -0.880 57.400 58.200 0.134 0.000 0.855 162 S CB 1.836 65.080 63.200 0.075 0.000 1.116 162 S HN -0.097 nan 8.310 nan 0.000 0.472 163 V N 2.834 122.740 119.914 -0.014 0.000 2.397 163 V HA 0.208 4.328 4.120 0.001 0.000 0.262 163 V C -0.115 175.892 176.094 -0.146 0.000 1.047 163 V CA -0.294 61.953 62.300 -0.088 0.000 1.003 163 V CB -0.016 31.755 31.823 -0.087 0.000 1.037 163 V HN 0.757 nan 8.190 nan 0.000 0.480 164 L N 10.604 131.687 121.223 -0.232 0.000 2.433 164 L HA 0.313 4.654 4.340 0.001 0.000 0.275 164 L C -1.646 175.036 176.870 -0.313 0.000 1.128 164 L CA -1.008 53.615 54.840 -0.361 0.000 0.875 164 L CB 0.684 42.392 42.059 -0.584 0.000 1.171 164 L HN 0.441 nan 8.230 nan 0.000 0.463 165 P HA 0.116 nan 4.420 nan 0.000 0.268 165 P C -2.227 174.897 177.300 -0.294 0.000 1.205 165 P CA -1.377 61.598 63.100 -0.207 0.000 0.771 165 P CB 0.224 31.831 31.700 -0.154 0.000 0.858 166 P HA -0.232 nan 4.420 nan 0.000 0.219 166 P C 1.348 178.426 177.300 -0.370 0.000 1.149 166 P CA 1.639 64.471 63.100 -0.447 0.000 0.835 166 P CB 0.035 31.681 31.700 -0.091 0.000 0.778 167 E N -1.098 118.961 120.200 -0.234 0.000 2.051 167 E HA -0.142 4.209 4.350 0.001 0.000 0.192 167 E C 1.781 178.246 176.600 -0.225 0.000 0.991 167 E CA 1.112 57.402 56.400 -0.185 0.000 0.799 167 E CB -0.456 29.164 29.700 -0.133 0.000 0.748 167 E HN 0.284 nan 8.360 nan 0.000 0.449 168 N N 0.311 118.842 118.700 -0.281 0.000 2.409 168 N HA -0.070 4.671 4.740 0.001 0.000 0.179 168 N C 1.601 176.894 175.510 -0.363 0.000 1.032 168 N CA 0.519 53.378 53.050 -0.318 0.000 0.898 168 N CB 0.070 38.321 38.487 -0.393 0.000 0.971 168 N HN 0.156 nan 8.380 nan 0.000 0.441 169 I N 1.406 121.708 120.570 -0.447 0.000 2.127 169 I HA -0.236 3.935 4.170 0.001 0.000 0.241 169 I C 2.174 178.139 176.117 -0.252 0.000 1.075 169 I CA 1.014 62.024 61.300 -0.483 0.000 1.334 169 I CB -0.826 36.581 38.000 -0.989 0.000 1.040 169 I HN 0.084 nan 8.210 nan 0.000 0.405 170 L N 0.277 121.362 121.223 -0.231 0.000 2.083 170 L HA -0.198 4.143 4.340 0.001 0.000 0.209 170 L C 2.645 179.482 176.870 -0.055 0.000 1.083 170 L CA 1.157 55.956 54.840 -0.068 0.000 0.752 170 L CB -0.520 41.506 42.059 -0.056 0.000 0.899 170 L HN 0.166 nan 8.230 nan 0.000 0.433 171 S N -0.055 115.578 115.700 -0.111 0.000 2.370 171 S HA -0.239 4.232 4.470 0.001 0.000 0.226 171 S C 2.203 176.748 174.600 -0.091 0.000 1.033 171 S CA 1.266 59.402 58.200 -0.106 0.000 1.011 171 S CB -0.445 62.679 63.200 -0.126 0.000 0.852 171 S HN 0.529 nan 8.310 nan 0.000 0.457 172 A N 0.792 123.578 122.820 -0.058 0.000 1.873 172 A HA -0.098 4.223 4.320 0.001 0.000 0.215 172 A C 2.002 179.551 177.584 -0.058 0.000 1.186 172 A CA 1.560 53.614 52.037 0.028 0.000 0.616 172 A CB -0.985 18.141 19.000 0.210 0.000 0.823 172 A HN 0.547 nan 8.150 nan 0.000 0.442 173 Y N 0.404 120.483 120.300 -0.368 0.000 2.181 173 Y HA -0.195 4.356 4.550 0.001 0.000 0.288 173 Y C 2.277 177.960 175.900 -0.361 0.000 1.146 173 Y CA 2.230 59.878 58.100 -0.752 0.000 1.164 173 Y CB -0.617 37.487 38.460 -0.594 0.000 0.982 173 Y HN 0.403 nan 8.280 nan 0.000 0.515 174 Q N -0.531 119.054 119.800 -0.358 0.000 2.488 174 Q HA 0.112 4.453 4.340 0.001 0.000 0.211 174 Q C 1.463 177.303 176.000 -0.268 0.000 0.967 174 Q CA 1.106 56.690 55.803 -0.365 0.000 0.926 174 Q CB -0.092 28.522 28.738 -0.206 0.000 0.992 174 Q HN 0.743 nan 8.270 nan 0.000 0.506 175 G N -0.528 108.145 108.800 -0.211 0.000 2.201 175 G HA2 -0.214 3.747 3.960 0.001 0.000 0.212 175 G HA3 -0.214 3.747 3.960 0.001 0.000 0.212 175 G C 0.277 175.122 174.900 -0.091 0.000 0.994 175 G CA 0.171 45.187 45.100 -0.141 0.000 0.644 175 G HN 0.356 nan 8.290 nan 0.000 0.508 176 T N 0.815 115.310 114.554 -0.098 0.000 3.250 176 T HA 0.660 5.011 4.350 0.001 0.000 0.391 176 T C -2.360 172.286 174.700 -0.090 0.000 1.502 176 T CA -1.349 60.702 62.100 -0.082 0.000 1.320 176 T CB 2.635 71.462 68.868 -0.068 0.000 1.102 176 T HN 0.294 nan 8.240 nan 0.000 0.610 177 P HA 0.473 nan 4.420 nan 0.000 0.281 177 P C -0.252 177.042 177.300 -0.010 0.000 1.264 177 P CA -0.879 62.165 63.100 -0.092 0.000 0.824 177 P CB 0.991 32.536 31.700 -0.259 0.000 1.092 178 L N 2.525 123.819 121.223 0.119 0.000 2.461 178 L HA 0.231 4.571 4.340 0.001 0.000 0.272 178 L C -1.923 175.183 176.870 0.395 0.000 1.197 178 L CA -1.119 53.839 54.840 0.198 0.000 0.836 178 L CB -1.007 41.091 42.059 0.065 0.000 1.105 178 L HN 0.298 nan 8.230 nan 0.000 0.477 179 P HA 0.115 nan 4.420 nan 0.000 0.262 179 P C -0.907 176.547 177.300 0.257 0.000 1.199 179 P CA -0.027 63.193 63.100 0.199 0.000 0.763 179 P CB 0.580 32.363 31.700 0.138 0.000 0.790 180 A N 3.785 126.601 122.820 -0.006 0.000 2.271 180 A HA 0.336 4.657 4.320 0.001 0.000 0.288 180 A C 1.053 178.586 177.584 -0.084 0.000 1.094 180 A CA -0.177 51.620 52.037 -0.400 0.000 0.828 180 A CB 0.169 18.742 19.000 -0.712 0.000 1.091 180 A HN 0.672 nan 8.150 nan 0.000 0.493 181 N N -0.353 118.314 118.700 -0.055 0.000 2.382 181 N HA 0.087 4.828 4.740 0.001 0.000 0.200 181 N C 0.908 176.459 175.510 0.069 0.000 1.122 181 N CA 0.417 53.502 53.050 0.058 0.000 0.870 181 N CB -0.077 38.483 38.487 0.122 0.000 1.176 181 N HN 0.514 nan 8.380 nan 0.000 0.474 182 I N -0.205 120.402 120.570 0.062 0.000 2.368 182 I HA 0.119 4.290 4.170 0.001 0.000 0.238 182 I C -0.103 176.077 176.117 0.106 0.000 1.076 182 I CA 0.548 61.915 61.300 0.111 0.000 1.397 182 I CB 0.067 38.165 38.000 0.164 0.000 1.141 182 I HN 0.076 nan 8.210 nan 0.000 0.430 183 L N 1.343 122.607 121.223 0.067 0.000 2.406 183 L HA 0.449 4.789 4.340 0.001 0.000 0.272 183 L C -1.188 175.699 176.870 0.028 0.000 0.980 183 L CA -0.180 54.713 54.840 0.089 0.000 0.831 183 L CB 1.309 43.462 42.059 0.157 0.000 1.253 183 L HN 0.053 nan 8.230 nan 0.000 0.406 184 D N 2.016 122.454 120.400 0.064 0.000 2.408 184 D HA 0.097 4.738 4.640 0.001 0.000 0.243 184 D C 0.463 176.779 176.300 0.025 0.000 1.075 184 D CA -0.341 53.710 54.000 0.085 0.000 0.832 184 D CB 1.658 42.534 40.800 0.127 0.000 1.162 184 D HN 0.548 nan 8.370 nan 0.000 0.515 185 W N 3.262 124.289 121.300 -0.455 0.000 2.519 185 W HA -0.100 4.560 4.660 0.001 0.000 0.266 185 W C 1.086 177.539 176.519 -0.110 0.000 1.253 185 W CA 0.641 57.742 57.345 -0.407 0.000 1.274 185 W CB 0.504 29.483 29.460 -0.803 0.000 1.114 185 W HN 0.584 nan 8.180 nan 0.000 0.596 186 Q N -0.024 119.868 119.800 0.153 0.000 2.230 186 Q HA 0.019 4.360 4.340 0.001 0.000 0.202 186 Q C 0.626 176.648 176.000 0.036 0.000 0.963 186 Q CA 1.080 56.955 55.803 0.119 0.000 0.866 186 Q CB 0.032 28.892 28.738 0.203 0.000 0.931 186 Q HN 0.050 nan 8.270 nan 0.000 0.452 187 A N 0.833 123.683 122.820 0.051 0.000 2.855 187 A HA 0.448 4.769 4.320 0.001 0.000 0.313 187 A C -1.418 176.238 177.584 0.119 0.000 1.173 187 A CA -0.502 51.585 52.037 0.083 0.000 0.753 187 A CB 0.417 19.462 19.000 0.075 0.000 1.200 187 A HN 0.145 nan 8.150 nan 0.000 0.442 188 L N 1.151 122.414 121.223 0.067 0.000 2.317 188 L HA 0.565 4.906 4.340 0.001 0.000 0.281 188 L C -0.279 176.669 176.870 0.130 0.000 1.024 188 L CA -0.313 54.588 54.840 0.102 0.000 0.810 188 L CB 1.632 43.685 42.059 -0.010 0.000 1.240 188 L HN 0.576 nan 8.230 nan 0.000 0.427 189 N N 2.866 121.614 118.700 0.079 0.000 2.546 189 N HA 0.464 5.205 4.740 0.001 0.000 0.238 189 N C -1.586 173.948 175.510 0.041 0.000 0.984 189 N CA -0.316 52.691 53.050 -0.072 0.000 0.935 189 N CB 0.503 38.897 38.487 -0.155 0.000 1.122 189 N HN 0.468 nan 8.380 nan 0.000 0.510 190 Y N -0.367 119.901 120.300 -0.054 0.000 2.665 190 Y HA 0.714 5.265 4.550 0.001 0.000 0.336 190 Y C -0.685 175.176 175.900 -0.065 0.000 1.085 190 Y CA -1.225 56.853 58.100 -0.036 0.000 1.096 190 Y CB 1.353 39.825 38.460 0.021 0.000 1.301 190 Y HN 0.157 nan 8.280 nan 0.000 0.493 191 E N 1.307 121.548 120.200 0.069 0.000 2.287 191 E HA 0.439 4.790 4.350 0.001 0.000 0.274 191 E C -1.894 174.669 176.600 -0.063 0.000 0.896 191 E CA -0.628 55.746 56.400 -0.043 0.000 0.788 191 E CB 1.882 31.537 29.700 -0.074 0.000 1.244 191 E HN 0.719 nan 8.360 nan 0.000 0.408 192 I N 3.490 124.031 120.570 -0.047 0.000 2.342 192 I HA 0.312 4.483 4.170 0.001 0.000 0.291 192 I C -0.044 175.977 176.117 -0.161 0.000 1.010 192 I CA -0.048 61.178 61.300 -0.123 0.000 1.308 192 I CB 0.869 38.844 38.000 -0.042 0.000 1.400 192 I HN 0.258 nan 8.210 nan 0.000 0.488 193 R N 4.411 124.746 120.500 -0.275 0.000 2.521 193 R HA 0.666 5.007 4.340 0.001 0.000 0.295 193 R C -0.314 175.923 176.300 -0.106 0.000 1.183 193 R CA -0.059 55.918 56.100 -0.205 0.000 0.957 193 R CB 1.450 31.589 30.300 -0.268 0.000 1.171 193 R HN 0.897 nan 8.270 nan 0.000 0.494 194 G N 1.462 110.261 108.800 -0.001 0.000 2.409 194 G HA2 -0.232 3.729 3.960 0.001 0.000 0.421 194 G HA3 -0.232 3.729 3.960 0.001 0.000 0.421 194 G C -1.794 173.176 174.900 0.116 0.000 1.259 194 G CA -0.856 44.293 45.100 0.082 0.000 1.011 194 G HN 0.372 nan 8.290 nan 0.000 0.497 195 Y N 0.795 121.110 120.300 0.025 0.000 2.620 195 Y HA 0.518 5.069 4.550 0.001 0.000 0.352 195 Y C 0.492 176.403 175.900 0.018 0.000 1.140 195 Y CA 0.230 58.343 58.100 0.021 0.000 1.529 195 Y CB 0.313 38.791 38.460 0.029 0.000 1.321 195 Y HN 1.121 nan 8.280 nan 0.000 0.501 196 V N 7.826 127.585 119.914 -0.259 0.000 2.752 196 V HA 0.526 4.647 4.120 0.001 0.000 0.302 196 V C -1.401 174.502 176.094 -0.317 0.000 1.133 196 V CA -0.738 61.342 62.300 -0.367 0.000 0.919 196 V CB 1.253 32.812 31.823 -0.440 0.000 1.026 196 V HN 0.468 nan 8.190 nan 0.000 0.429 197 I N 5.470 125.859 120.570 -0.302 0.000 2.750 197 I HA 0.569 4.740 4.170 0.001 0.000 0.308 197 I C -0.165 175.935 176.117 -0.028 0.000 1.016 197 I CA -0.973 60.230 61.300 -0.161 0.000 1.098 197 I CB 1.972 39.854 38.000 -0.198 0.000 1.279 197 I HN 0.546 nan 8.210 nan 0.000 0.454 198 I N 3.602 124.170 120.570 -0.005 0.000 2.353 198 I HA 0.315 4.486 4.170 0.001 0.000 0.293 198 I C -0.110 175.994 176.117 -0.022 0.000 0.992 198 I CA 0.048 61.333 61.300 -0.025 0.000 1.268 198 I CB 0.406 38.379 38.000 -0.045 0.000 1.387 198 I HN 0.424 nan 8.210 nan 0.000 0.478 199 K N 7.525 127.918 120.400 -0.010 0.000 2.536 199 K HA 0.524 4.845 4.320 0.001 0.000 0.269 199 K C -2.747 173.869 176.600 0.026 0.000 0.965 199 K CA -1.667 54.633 56.287 0.022 0.000 0.860 199 K CB 2.203 34.740 32.500 0.062 0.000 1.423 199 K HN 0.167 nan 8.250 nan 0.000 0.438 200 P HA 0.122 nan 4.420 nan 0.000 0.275 200 P C -0.287 177.013 177.300 0.000 0.000 1.228 200 P CA -0.643 62.458 63.100 0.003 0.000 0.786 200 P CB 0.604 32.302 31.700 -0.003 0.000 0.927 201 L N 4.416 125.586 121.223 -0.088 0.000 2.407 201 L HA 0.062 4.403 4.340 0.001 0.000 0.282 201 L C 0.956 177.659 176.870 -0.278 0.000 1.110 201 L CA 0.266 54.935 54.840 -0.285 0.000 0.863 201 L CB 0.012 41.813 42.059 -0.431 0.000 1.207 201 L HN 0.254 nan 8.230 nan 0.000 0.454 202 V N 2.757 122.558 119.914 -0.188 0.000 3.661 202 V HA 0.114 4.235 4.120 0.001 0.000 0.271 202 V C 0.960 177.049 176.094 -0.009 0.000 1.315 202 V CA 0.096 62.376 62.300 -0.034 0.000 1.072 202 V CB -0.333 31.555 31.823 0.108 0.000 0.830 202 V HN 0.918 nan 8.190 nan 0.000 0.443 203 W N 0.903 122.167 121.300 -0.061 0.000 3.325 203 W HA 0.707 5.367 4.660 0.001 0.000 0.370 203 W C -0.251 176.179 176.519 -0.149 0.000 1.169 203 W CA -0.429 56.819 57.345 -0.161 0.000 1.874 203 W CB -0.952 28.288 29.460 -0.367 0.000 1.076 203 W HN 0.138 nan 8.180 nan 0.000 0.684 204 V N 0.000 119.792 119.914 -0.202 0.000 2.409 204 V HA 0.000 4.121 4.120 0.001 0.000 0.244 204 V CA 0.000 62.202 62.300 -0.163 0.000 1.235 204 V CB 0.000 31.670 31.823 -0.255 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556