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 2qrz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQTIKCVVVG DGAVGKTCLL ISYTTNKFPS EYVPTVFDNY AVTVMIGGEP DATA SEQUENCE YTLGLFDTAG QEDYDRLRPL SYPQTDVFLV CFSVVSPSSF ENVKEKWVPE DATA SEQUENCE ITHHcPKTPF LLVGTQIDLR DDPSTIEKLA KNKQKPITPE TAEKLARDLK DATA SEQUENCE AVKYVECSAL TQKGLKNVFD EAILAALEPX XXKKSRRcV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.206 176.300 -0.157 0.000 1.140 1 M CA 0.000 55.233 55.300 -0.111 0.000 0.988 1 M CB 0.000 32.552 32.600 -0.080 0.000 1.302 2 Q N 2.733 122.347 119.800 -0.311 0.000 2.300 2 Q HA 0.333 4.668 4.340 -0.009 0.000 0.280 2 Q C -0.254 175.609 176.000 -0.229 0.000 1.033 2 Q CA 0.587 56.136 55.803 -0.425 0.000 0.903 2 Q CB 0.787 28.821 28.738 -1.172 0.000 1.195 2 Q HN 0.675 nan 8.270 nan 0.000 0.386 3 T N -0.381 114.143 114.554 -0.050 0.000 2.900 3 T HA 0.813 5.158 4.350 -0.009 0.000 0.295 3 T C -0.130 174.644 174.700 0.122 0.000 1.044 3 T CA -0.767 61.370 62.100 0.061 0.000 0.995 3 T CB 1.027 69.923 68.868 0.048 0.000 1.072 3 T HN 0.408 nan 8.240 nan 0.000 0.473 4 I N 1.796 122.458 120.570 0.153 0.000 2.466 4 I HA 0.476 4.640 4.170 -0.009 0.000 0.289 4 I C -0.333 175.846 176.117 0.103 0.000 1.026 4 I CA -0.929 60.445 61.300 0.124 0.000 1.078 4 I CB 2.319 40.406 38.000 0.144 0.000 1.249 4 I HN 0.629 nan 8.210 nan 0.000 0.429 5 K N 5.866 126.284 120.400 0.030 0.000 2.235 5 K HA 0.535 4.850 4.320 -0.009 0.000 0.266 5 K C -1.455 175.106 176.600 -0.066 0.000 0.980 5 K CA -0.404 55.878 56.287 -0.009 0.000 0.849 5 K CB 1.706 34.092 32.500 -0.189 0.000 1.098 5 K HN 0.713 nan 8.250 nan 0.000 0.445 6 C N 5.189 124.517 119.300 0.046 0.000 2.340 6 C HA 0.572 5.026 4.460 -0.009 0.000 0.323 6 C C -0.919 174.107 174.990 0.059 0.000 1.260 6 C CA -0.464 58.558 59.018 0.006 0.000 1.464 6 C CB 0.377 28.192 27.740 0.124 0.000 2.156 6 C HN 0.601 nan 8.230 nan 0.000 0.476 7 V N 7.121 126.952 119.914 -0.138 0.000 2.398 7 V HA 0.437 4.551 4.120 -0.009 0.000 0.286 7 V C -0.041 176.150 176.094 0.162 0.000 1.026 7 V CA -0.346 61.975 62.300 0.034 0.000 0.868 7 V CB 1.744 33.526 31.823 -0.067 0.000 0.982 7 V HN 0.736 nan 8.190 nan 0.000 0.443 8 V N 6.363 126.388 119.914 0.185 0.000 2.383 8 V HA 0.573 4.688 4.120 -0.009 0.000 0.275 8 V C -0.051 176.067 176.094 0.040 0.000 1.036 8 V CA -0.385 61.983 62.300 0.113 0.000 0.889 8 V CB 1.485 33.369 31.823 0.102 0.000 0.985 8 V HN 0.739 nan 8.190 nan 0.000 0.459 9 V N 2.051 121.921 119.914 -0.074 0.000 2.876 9 V HA 1.147 5.261 4.120 -0.009 0.000 0.312 9 V C -0.074 175.569 176.094 -0.753 0.000 1.085 9 V CA -0.015 62.082 62.300 -0.339 0.000 0.945 9 V CB 1.587 33.270 31.823 -0.233 0.000 1.017 9 V HN 1.277 nan 8.190 nan 0.000 0.428 10 G N 1.676 109.703 108.800 -1.289 0.000 2.325 10 G HA2 0.425 4.379 3.960 -0.009 0.000 0.297 10 G HA3 0.425 4.379 3.960 -0.009 0.000 0.297 10 G C -1.642 172.847 174.900 -0.686 0.000 1.448 10 G CA -0.694 43.584 45.100 -1.369 0.000 0.838 10 G HN 0.880 nan 8.290 nan 0.000 0.579 11 D N -0.544 119.860 120.400 0.006 0.000 2.341 11 D HA 0.435 5.069 4.640 -0.009 0.000 0.235 11 D C 1.269 177.671 176.300 0.169 0.000 1.265 11 D CA 1.442 55.676 54.000 0.391 0.000 0.888 11 D CB 0.523 41.557 40.800 0.389 0.000 1.192 11 D HN 0.636 nan 8.370 nan 0.000 0.462 12 G N -1.129 107.785 108.800 0.189 0.000 2.539 12 G HA2 0.445 4.399 3.960 -0.009 0.000 0.258 12 G HA3 0.445 4.399 3.960 -0.009 0.000 0.258 12 G C 0.496 175.456 174.900 0.100 0.000 1.202 12 G CA 0.104 45.274 45.100 0.117 0.000 0.851 12 G HN 0.897 nan 8.290 nan 0.000 0.556 13 A N -0.274 122.589 122.820 0.072 0.000 3.396 13 A HA -0.209 4.106 4.320 -0.009 0.000 0.267 13 A C 1.920 179.543 177.584 0.065 0.000 1.139 13 A CA 1.633 53.712 52.037 0.069 0.000 1.115 13 A CB -1.905 17.143 19.000 0.079 0.000 1.133 13 A HN 1.232 nan 8.150 nan 0.000 0.920 14 V N -1.455 118.493 119.914 0.056 0.000 2.323 14 V HA 0.311 4.426 4.120 -0.009 0.000 0.244 14 V C 2.227 178.334 176.094 0.022 0.000 1.041 14 V CA 2.412 64.737 62.300 0.040 0.000 1.025 14 V CB -0.562 31.272 31.823 0.019 0.000 0.656 14 V HN 2.362 nan 8.190 nan 0.000 0.451 15 G N -0.558 108.255 108.800 0.020 0.000 2.157 15 G HA2 -0.147 3.808 3.960 -0.009 0.000 0.118 15 G HA3 -0.147 3.808 3.960 -0.009 0.000 0.118 15 G C 0.557 175.470 174.900 0.022 0.000 1.032 15 G CA 0.260 45.383 45.100 0.039 0.000 0.697 15 G HN 0.358 nan 8.290 nan 0.000 0.495 16 K N -0.295 120.102 120.400 -0.005 0.000 2.002 16 K HA -0.079 4.236 4.320 -0.009 0.000 0.209 16 K C 2.486 179.104 176.600 0.030 0.000 1.048 16 K CA 1.902 58.187 56.287 -0.004 0.000 0.930 16 K CB -0.298 32.175 32.500 -0.045 0.000 0.714 16 K HN 0.284 nan 8.250 nan 0.000 0.438 17 T N 1.090 115.656 114.554 0.020 0.000 2.746 17 T HA -0.143 4.201 4.350 -0.009 0.000 0.267 17 T C 2.168 176.856 174.700 -0.021 0.000 1.039 17 T CA 1.104 63.224 62.100 0.033 0.000 1.142 17 T CB -0.372 68.513 68.868 0.027 0.000 0.866 17 T HN 0.292 nan 8.240 nan 0.000 0.444 18 C N 0.952 120.238 119.300 -0.023 0.000 2.422 18 C HA 0.083 4.537 4.460 -0.009 0.000 0.279 18 C C 2.650 177.664 174.990 0.040 0.000 1.305 18 C CA 0.221 59.212 59.018 -0.044 0.000 1.757 18 C CB -1.350 26.426 27.740 0.061 0.000 1.962 18 C HN 0.576 nan 8.230 nan 0.000 0.499 19 L N 0.140 121.407 121.223 0.073 0.000 2.056 19 L HA -0.110 4.224 4.340 -0.009 0.000 0.207 19 L C 2.342 179.273 176.870 0.103 0.000 1.078 19 L CA 1.774 56.682 54.840 0.114 0.000 0.749 19 L CB -0.335 41.785 42.059 0.103 0.000 0.901 19 L HN 0.292 nan 8.230 nan 0.000 0.433 20 L N -0.470 120.760 121.223 0.012 0.000 2.056 20 L HA -0.201 4.134 4.340 -0.009 0.000 0.207 20 L C 2.541 179.176 176.870 -0.391 0.000 1.078 20 L CA 0.736 55.480 54.840 -0.160 0.000 0.749 20 L CB -0.525 41.419 42.059 -0.192 0.000 0.901 20 L HN 0.290 nan 8.230 nan 0.000 0.433 21 I N -0.600 119.747 120.570 -0.372 0.000 2.252 21 I HA -0.221 3.943 4.170 -0.009 0.000 0.245 21 I C 2.600 178.605 176.117 -0.185 0.000 1.102 21 I CA 1.316 62.406 61.300 -0.351 0.000 1.385 21 I CB -1.072 36.783 38.000 -0.242 0.000 1.064 21 I HN 0.179 nan 8.210 nan 0.000 0.414 22 S N 0.110 115.773 115.700 -0.063 0.000 2.383 22 S HA -0.199 4.266 4.470 -0.009 0.000 0.227 22 S C 1.985 176.600 174.600 0.024 0.000 1.026 22 S CA 1.010 59.229 58.200 0.031 0.000 0.981 22 S CB -0.446 62.846 63.200 0.154 0.000 0.818 22 S HN 0.472 nan 8.310 nan 0.000 0.472 23 Y N 2.829 123.055 120.300 -0.123 0.000 2.220 23 Y HA -0.139 4.405 4.550 -0.009 0.000 0.291 23 Y C 2.718 178.484 175.900 -0.223 0.000 1.129 23 Y CA 1.781 59.776 58.100 -0.174 0.000 1.161 23 Y CB -0.912 37.346 38.460 -0.336 0.000 0.997 23 Y HN 0.365 nan 8.280 nan 0.000 0.522 24 T N -3.610 110.710 114.554 -0.390 0.000 2.942 24 T HA -0.096 4.249 4.350 -0.009 0.000 0.265 24 T C 1.607 176.139 174.700 -0.280 0.000 1.062 24 T CA 1.469 63.321 62.100 -0.412 0.000 1.139 24 T CB -0.877 67.799 68.868 -0.321 0.000 0.883 24 T HN 0.469 nan 8.240 nan 0.000 0.468 25 T N -1.645 112.784 114.554 -0.208 0.000 3.010 25 T HA 0.231 4.575 4.350 -0.009 0.000 0.257 25 T C 0.505 175.144 174.700 -0.102 0.000 1.020 25 T CA 0.102 62.122 62.100 -0.134 0.000 0.938 25 T CB -0.587 68.222 68.868 -0.099 0.000 1.049 25 T HN 0.399 nan 8.240 nan 0.000 0.522 26 N N 0.713 119.350 118.700 -0.105 0.000 2.747 26 N HA -0.160 4.574 4.740 -0.009 0.000 0.249 26 N C -0.561 174.944 175.510 -0.008 0.000 1.107 26 N CA 1.205 54.222 53.050 -0.054 0.000 0.707 26 N CB -1.159 37.290 38.487 -0.064 0.000 1.054 26 N HN 0.729 nan 8.380 nan 0.000 0.555 27 K N 0.044 120.448 120.400 0.007 0.000 2.557 27 K HA 0.341 4.655 4.320 -0.009 0.000 0.257 27 K C -1.425 175.225 176.600 0.084 0.000 0.933 27 K CA -0.726 55.590 56.287 0.049 0.000 0.820 27 K CB 0.789 33.301 32.500 0.020 0.000 1.330 27 K HN -0.049 nan 8.250 nan 0.000 0.432 28 F N 4.598 124.537 119.950 -0.018 0.000 2.484 28 F HA 0.323 4.844 4.527 -0.010 0.000 0.360 28 F C -1.990 173.804 175.800 -0.010 0.000 1.101 28 F CA -1.630 56.361 58.000 -0.015 0.000 1.251 28 F CB 0.867 39.861 39.000 -0.009 0.000 1.132 28 F HN 0.358 nan 8.300 nan 0.000 0.570 29 P HA 0.206 nan 4.420 nan 0.000 0.277 29 P C -0.488 176.520 177.300 -0.487 0.000 1.354 29 P CA 0.216 63.011 63.100 -0.509 0.000 0.891 29 P CB 1.076 32.489 31.700 -0.478 0.000 1.058 30 S N 2.193 117.807 115.700 -0.143 0.000 2.433 30 S HA -0.055 4.409 4.470 -0.009 0.000 0.216 30 S C 1.509 176.119 174.600 0.016 0.000 1.031 30 S CA 0.569 58.771 58.200 0.002 0.000 0.931 30 S CB -0.301 62.965 63.200 0.110 0.000 0.875 30 S HN 0.366 nan 8.310 nan 0.000 0.553 31 E N 0.023 120.247 120.200 0.040 0.000 2.130 31 E HA -0.027 4.317 4.350 -0.009 0.000 0.196 31 E C -0.006 176.687 176.600 0.155 0.000 0.998 31 E CA 1.170 57.616 56.400 0.077 0.000 0.806 31 E CB -0.026 29.714 29.700 0.066 0.000 0.738 31 E HN 0.539 nan 8.360 nan 0.000 0.459 32 Y N -1.952 118.317 120.300 -0.051 0.000 2.521 32 Y HA 0.392 4.937 4.550 -0.009 0.000 0.328 32 Y C -1.806 174.048 175.900 -0.076 0.000 1.151 32 Y CA -1.111 56.961 58.100 -0.047 0.000 1.054 32 Y CB 1.352 39.795 38.460 -0.029 0.000 1.338 32 Y HN -0.326 nan 8.280 nan 0.000 0.453 33 V N 7.087 126.524 119.914 -0.796 0.000 2.443 33 V HA 0.430 4.545 4.120 -0.009 0.000 0.293 33 V C -2.258 173.340 176.094 -0.827 0.000 1.021 33 V CA -1.952 59.983 62.300 -0.608 0.000 0.848 33 V CB 1.622 33.227 31.823 -0.364 0.000 0.998 33 V HN 0.675 nan 8.190 nan 0.000 0.424 34 P HA 0.031 nan 4.420 nan 0.000 0.264 34 P C 0.858 178.086 177.300 -0.121 0.000 1.179 34 P CA 0.362 63.343 63.100 -0.199 0.000 0.763 34 P CB 0.445 32.160 31.700 0.024 0.000 0.806 35 T N -1.667 112.869 114.554 -0.030 0.000 3.105 35 T HA 0.198 4.542 4.350 -0.009 0.000 0.253 35 T C 0.416 175.147 174.700 0.052 0.000 1.047 35 T CA -0.131 61.986 62.100 0.027 0.000 0.944 35 T CB -0.230 68.665 68.868 0.045 0.000 1.016 35 T HN 0.047 nan 8.240 nan 0.000 0.544 36 V N 1.603 121.538 119.914 0.036 0.000 2.617 36 V HA 0.399 4.513 4.120 -0.009 0.000 0.298 36 V C 0.482 176.680 176.094 0.174 0.000 1.048 36 V CA -1.013 61.262 62.300 -0.042 0.000 0.964 36 V CB 1.062 32.845 31.823 -0.067 0.000 1.004 36 V HN 0.458 nan 8.190 nan 0.000 0.466 37 F N 0.520 120.411 119.950 -0.099 0.000 2.757 37 F HA 0.127 4.647 4.527 -0.010 0.000 0.292 37 F C 1.104 176.805 175.800 -0.165 0.000 1.204 37 F CA -0.632 57.307 58.000 -0.102 0.000 1.417 37 F CB 0.008 38.953 39.000 -0.091 0.000 1.001 37 F HN 0.563 nan 8.300 nan 0.000 0.508 38 D N 3.242 123.602 120.400 -0.067 0.000 2.658 38 D HA -0.140 4.494 4.640 -0.009 0.000 0.230 38 D C 0.064 175.931 176.300 -0.721 0.000 1.118 38 D CA 0.283 54.088 54.000 -0.326 0.000 0.848 38 D CB 0.408 41.028 40.800 -0.301 0.000 1.160 38 D HN 0.324 nan 8.370 nan 0.000 0.497 39 N N 3.063 121.367 118.700 -0.660 0.000 2.518 39 N HA 0.128 4.863 4.740 -0.009 0.000 0.283 39 N C -0.754 174.242 175.510 -0.856 0.000 1.119 39 N CA -0.183 52.377 53.050 -0.818 0.000 0.983 39 N CB 0.523 38.439 38.487 -0.951 0.000 1.139 39 N HN 0.298 nan 8.380 nan 0.000 0.465 40 Y N 0.078 120.234 120.300 -0.240 0.000 2.654 40 Y HA 0.782 5.326 4.550 -0.010 0.000 0.328 40 Y C 0.423 176.239 175.900 -0.139 0.000 1.174 40 Y CA -1.103 56.905 58.100 -0.153 0.000 1.293 40 Y CB 1.133 39.533 38.460 -0.100 0.000 1.464 40 Y HN 0.854 nan 8.280 nan 0.000 0.559 41 A N 0.025 122.901 122.820 0.093 0.000 2.605 41 A HA 0.783 5.097 4.320 -0.009 0.000 0.294 41 A C -1.730 175.871 177.584 0.028 0.000 1.062 41 A CA -0.473 51.593 52.037 0.048 0.000 0.682 41 A CB 1.210 20.220 19.000 0.017 0.000 1.278 41 A HN 1.168 nan 8.150 nan 0.000 0.410 42 V N -1.687 118.247 119.914 0.033 0.000 3.048 42 V HA 0.858 4.972 4.120 -0.009 0.000 0.303 42 V C -0.569 175.547 176.094 0.037 0.000 1.214 42 V CA -0.543 61.757 62.300 -0.001 0.000 0.984 42 V CB 1.344 33.140 31.823 -0.045 0.000 1.054 42 V HN 0.972 nan 8.190 nan 0.000 0.430 43 T N 3.299 117.866 114.554 0.022 0.000 2.767 43 T HA 0.647 4.992 4.350 -0.009 0.000 0.288 43 T C -0.427 174.307 174.700 0.058 0.000 0.963 43 T CA -0.246 61.884 62.100 0.050 0.000 1.019 43 T CB 1.343 70.231 68.868 0.032 0.000 0.923 43 T HN 1.266 nan 8.240 nan 0.000 0.468 44 V N 5.343 125.318 119.914 0.102 0.000 2.588 44 V HA 0.556 4.670 4.120 -0.009 0.000 0.304 44 V C -0.921 175.241 176.094 0.113 0.000 1.042 44 V CA -1.154 61.200 62.300 0.089 0.000 0.877 44 V CB 1.694 33.569 31.823 0.086 0.000 0.996 44 V HN 0.763 nan 8.190 nan 0.000 0.425 45 M N 7.451 127.096 119.600 0.074 0.000 2.120 45 M HA 0.511 4.985 4.480 -0.009 0.000 0.354 45 M C -0.610 175.714 176.300 0.040 0.000 1.287 45 M CA 0.144 55.494 55.300 0.083 0.000 1.103 45 M CB 0.414 33.046 32.600 0.054 0.000 1.623 45 M HN 0.472 nan 8.290 nan 0.000 0.471 46 I N 1.431 122.035 120.570 0.057 0.000 2.447 46 I HA 0.375 4.539 4.170 -0.009 0.000 0.287 46 I C 0.971 177.110 176.117 0.036 0.000 1.023 46 I CA -0.675 60.589 61.300 -0.060 0.000 1.083 46 I CB 1.975 39.731 38.000 -0.406 0.000 1.245 46 I HN 0.933 nan 8.210 nan 0.000 0.434 47 G N 4.239 113.048 108.800 0.015 0.000 2.341 47 G HA2 -0.148 3.806 3.960 -0.009 0.000 0.292 47 G HA3 -0.148 3.806 3.960 -0.009 0.000 0.292 47 G C 1.013 175.949 174.900 0.059 0.000 1.021 47 G CA 0.728 45.850 45.100 0.037 0.000 0.905 47 G HN 1.574 nan 8.290 nan 0.000 0.508 48 G N -1.980 106.854 108.800 0.057 0.000 2.184 48 G HA2 -0.220 3.734 3.960 -0.009 0.000 0.264 48 G HA3 -0.220 3.734 3.960 -0.009 0.000 0.264 48 G C 0.058 175.004 174.900 0.077 0.000 0.975 48 G CA 0.951 46.085 45.100 0.055 0.000 0.642 48 G HN 0.945 nan 8.290 nan 0.000 0.536 49 E N 0.410 120.688 120.200 0.129 0.000 2.212 49 E HA 0.491 4.836 4.350 -0.009 0.000 0.268 49 E C -2.718 174.015 176.600 0.221 0.000 0.902 49 E CA -2.214 54.277 56.400 0.151 0.000 0.779 49 E CB 1.939 31.748 29.700 0.182 0.000 1.172 49 E HN 0.062 nan 8.360 nan 0.000 0.409 50 P HA 0.181 nan 4.420 nan 0.000 0.276 50 P C -1.064 176.287 177.300 0.086 0.000 1.253 50 P CA 0.120 63.284 63.100 0.107 0.000 0.766 50 P CB 0.101 31.818 31.700 0.029 0.000 0.845 51 Y N 0.767 121.080 120.300 0.022 0.000 2.446 51 Y HA 0.408 4.952 4.550 -0.010 0.000 0.345 51 Y C 0.639 176.559 175.900 0.034 0.000 0.984 51 Y CA -0.373 57.744 58.100 0.029 0.000 1.058 51 Y CB 1.696 40.175 38.460 0.033 0.000 1.220 51 Y HN 0.127 nan 8.280 nan 0.000 0.455 52 T N 5.011 119.656 114.554 0.151 0.000 2.756 52 T HA 0.331 4.675 4.350 -0.009 0.000 0.290 52 T C -1.054 173.737 174.700 0.152 0.000 0.985 52 T CA -0.449 61.721 62.100 0.117 0.000 0.955 52 T CB 0.223 69.132 68.868 0.068 0.000 0.930 52 T HN 0.349 nan 8.240 nan 0.000 0.451 53 L N 4.395 125.708 121.223 0.151 0.000 2.257 53 L HA 0.689 5.023 4.340 -0.009 0.000 0.290 53 L C 0.409 177.378 176.870 0.165 0.000 1.044 53 L CA -0.127 54.811 54.840 0.164 0.000 0.810 53 L CB 0.391 42.548 42.059 0.163 0.000 1.193 53 L HN 0.648 nan 8.230 nan 0.000 0.425 54 G N 6.467 115.396 108.800 0.215 0.000 2.329 54 G HA2 0.521 4.475 3.960 -0.009 0.000 0.309 54 G HA3 0.521 4.475 3.960 -0.009 0.000 0.309 54 G C -0.939 174.187 174.900 0.377 0.000 1.110 54 G CA -0.539 44.736 45.100 0.293 0.000 0.923 54 G HN 0.432 nan 8.290 nan 0.000 0.430 55 L N 3.243 124.607 121.223 0.235 0.000 2.265 55 L HA 0.467 4.802 4.340 -0.009 0.000 0.289 55 L C -0.762 176.225 176.870 0.195 0.000 1.033 55 L CA -1.137 53.878 54.840 0.293 0.000 0.814 55 L CB 0.414 42.618 42.059 0.241 0.000 1.203 55 L HN 0.313 nan 8.230 nan 0.000 0.423 56 F N 1.756 121.775 119.950 0.116 0.000 2.385 56 F HA 0.341 4.862 4.527 -0.010 0.000 0.360 56 F C 0.859 176.728 175.800 0.115 0.000 1.122 56 F CA -0.830 57.225 58.000 0.092 0.000 1.090 56 F CB 1.065 40.111 39.000 0.077 0.000 1.150 56 F HN 0.403 nan 8.300 nan 0.000 0.472 57 D N 1.495 122.008 120.400 0.188 0.000 2.312 57 D HA 0.500 5.134 4.640 -0.009 0.000 0.248 57 D C -0.153 176.188 176.300 0.068 0.000 1.086 57 D CA 0.185 54.270 54.000 0.143 0.000 0.948 57 D CB 1.412 42.303 40.800 0.152 0.000 1.162 57 D HN 0.622 nan 8.370 nan 0.000 0.446 58 T N -1.626 112.874 114.554 -0.089 0.000 2.816 58 T HA 0.755 5.100 4.350 -0.009 0.000 0.299 58 T C -0.961 173.386 174.700 -0.587 0.000 1.230 58 T CA -0.971 60.960 62.100 -0.282 0.000 1.007 58 T CB 1.038 69.891 68.868 -0.025 0.000 1.289 58 T HN 0.376 nan 8.240 nan 0.000 0.508 59 A N -0.151 122.178 122.820 -0.818 0.000 2.301 59 A HA 0.747 5.062 4.320 -0.009 0.000 0.312 59 A C 1.191 178.712 177.584 -0.104 0.000 1.182 59 A CA -0.291 51.321 52.037 -0.708 0.000 0.826 59 A CB 0.561 18.843 19.000 -1.197 0.000 1.134 59 A HN 1.358 nan 8.150 nan 0.000 0.501 60 G N 0.685 109.508 108.800 0.039 0.000 2.887 60 G HA2 0.239 4.194 3.960 -0.009 0.000 0.211 60 G HA3 0.239 4.194 3.960 -0.009 0.000 0.211 60 G C 0.456 175.579 174.900 0.371 0.000 1.152 60 G CA -0.004 45.295 45.100 0.332 0.000 0.769 60 G HN 0.670 nan 8.290 nan 0.000 0.541 61 Q N 0.381 120.368 119.800 0.312 0.000 2.361 61 Q HA 0.164 4.498 4.340 -0.009 0.000 0.276 61 Q C 1.170 177.298 176.000 0.213 0.000 1.022 61 Q CA 0.016 55.990 55.803 0.286 0.000 0.898 61 Q CB 1.124 30.086 28.738 0.374 0.000 1.246 61 Q HN 0.463 nan 8.270 nan 0.000 0.410 62 E N 1.784 122.045 120.200 0.101 0.000 2.393 62 E HA -0.259 4.085 4.350 -0.009 0.000 0.201 62 E C 0.028 176.626 176.600 -0.003 0.000 1.025 62 E CA 1.065 57.480 56.400 0.026 0.000 0.856 62 E CB 0.367 30.063 29.700 -0.007 0.000 0.771 62 E HN 0.595 nan 8.360 nan 0.000 0.526 63 D N -0.186 120.190 120.400 -0.039 0.000 2.144 63 D HA -0.133 4.501 4.640 -0.009 0.000 0.207 63 D C 1.125 177.331 176.300 -0.158 0.000 0.970 63 D CA 0.749 54.648 54.000 -0.168 0.000 0.853 63 D CB -0.660 39.927 40.800 -0.354 0.000 1.007 63 D HN 0.326 nan 8.370 nan 0.000 0.469 64 Y N 1.904 122.258 120.300 0.090 0.000 2.822 64 Y HA -0.081 4.465 4.550 -0.008 0.000 0.318 64 Y C 1.461 177.405 175.900 0.074 0.000 1.184 64 Y CA 0.175 58.343 58.100 0.114 0.000 1.371 64 Y CB -0.721 37.831 38.460 0.152 0.000 1.002 64 Y HN -0.087 nan 8.280 nan 0.000 0.529 65 D N 0.071 120.547 120.400 0.126 0.000 2.106 65 D HA -0.173 4.461 4.640 -0.009 0.000 0.194 65 D C 2.125 178.456 176.300 0.052 0.000 0.988 65 D CA 1.662 55.712 54.000 0.084 0.000 0.845 65 D CB 0.034 40.845 40.800 0.018 0.000 0.990 65 D HN 0.175 nan 8.370 nan 0.000 0.448 66 R N 0.252 120.765 120.500 0.023 0.000 2.115 66 R HA 0.022 4.356 4.340 -0.009 0.000 0.226 66 R C 2.564 178.845 176.300 -0.033 0.000 1.100 66 R CA 0.409 56.502 56.100 -0.010 0.000 0.980 66 R CB -0.674 29.624 30.300 -0.004 0.000 0.875 66 R HN 0.305 nan 8.270 nan 0.000 0.445 67 L N 0.706 121.942 121.223 0.022 0.000 2.079 67 L HA -0.159 4.175 4.340 -0.009 0.000 0.210 67 L C 2.894 179.761 176.870 -0.005 0.000 1.081 67 L CA 1.398 56.261 54.840 0.038 0.000 0.752 67 L CB -0.567 41.570 42.059 0.130 0.000 0.896 67 L HN 0.172 nan 8.230 nan 0.000 0.433 68 R N 0.628 121.132 120.500 0.007 0.000 2.096 68 R HA -0.185 4.150 4.340 -0.009 0.000 0.240 68 R C -0.561 175.483 176.300 -0.427 0.000 1.139 68 R CA 1.872 57.933 56.100 -0.065 0.000 0.952 68 R CB -1.115 29.207 30.300 0.037 0.000 0.854 68 R HN 0.232 nan 8.270 nan 0.000 0.436 69 P HA -0.116 nan 4.420 nan 0.000 0.229 69 P C 0.474 177.356 177.300 -0.697 0.000 1.150 69 P CA 1.046 63.440 63.100 -1.177 0.000 0.765 69 P CB -0.023 31.149 31.700 -0.879 0.000 0.783 70 L N -1.204 119.811 121.223 -0.347 0.000 2.478 70 L HA -0.045 4.289 4.340 -0.009 0.000 0.223 70 L C 1.871 178.702 176.870 -0.066 0.000 1.140 70 L CA 1.314 56.068 54.840 -0.144 0.000 0.842 70 L CB -0.683 41.345 42.059 -0.052 0.000 0.953 70 L HN 0.123 nan 8.230 nan 0.000 0.452 71 S N -2.564 113.097 115.700 -0.064 0.000 2.556 71 S HA 0.025 4.489 4.470 -0.009 0.000 0.216 71 S C 1.601 176.303 174.600 0.170 0.000 0.970 71 S CA -0.298 57.958 58.200 0.092 0.000 0.912 71 S CB -0.159 63.176 63.200 0.226 0.000 0.790 71 S HN 0.246 nan 8.310 nan 0.000 0.504 72 Y N 2.140 122.443 120.300 0.006 0.000 2.314 72 Y HA 0.272 4.816 4.550 -0.010 0.000 0.293 72 Y C -1.830 174.048 175.900 -0.035 0.000 1.129 72 Y CA -1.837 56.290 58.100 0.046 0.000 1.201 72 Y CB -2.357 36.195 38.460 0.152 0.000 0.999 72 Y HN 0.216 nan 8.280 nan 0.000 0.541 73 P HA -0.048 nan 4.420 nan 0.000 0.260 73 P C 0.272 177.546 177.300 -0.044 0.000 1.172 73 P CA 1.114 64.238 63.100 0.040 0.000 0.760 73 P CB 0.203 31.916 31.700 0.022 0.000 0.773 74 Q N -0.304 119.476 119.800 -0.032 0.000 2.493 74 Q HA -0.163 4.171 4.340 -0.009 0.000 0.260 74 Q C -0.603 175.313 176.000 -0.140 0.000 0.905 74 Q CA 1.172 56.933 55.803 -0.071 0.000 1.140 74 Q CB -2.462 26.230 28.738 -0.077 0.000 1.435 74 Q HN 0.431 nan 8.270 nan 0.000 0.581 75 T N 0.450 114.901 114.554 -0.171 0.000 2.761 75 T HA 0.138 4.482 4.350 -0.009 0.000 0.296 75 T C 0.717 175.275 174.700 -0.237 0.000 0.934 75 T CA -0.168 61.741 62.100 -0.318 0.000 1.091 75 T CB 0.718 69.234 68.868 -0.586 0.000 0.896 75 T HN 0.109 nan 8.240 nan 0.000 0.515 76 D N 1.642 121.924 120.400 -0.196 0.000 2.305 76 D HA 0.124 4.758 4.640 -0.009 0.000 0.206 76 D C 0.543 176.777 176.300 -0.110 0.000 0.974 76 D CA 0.628 54.567 54.000 -0.102 0.000 0.871 76 D CB 0.679 41.454 40.800 -0.042 0.000 0.947 76 D HN 0.322 nan 8.370 nan 0.000 0.516 77 V N 0.148 119.931 119.914 -0.219 0.000 3.036 77 V HA 0.332 4.446 4.120 -0.009 0.000 0.288 77 V C -1.964 173.966 176.094 -0.273 0.000 1.407 77 V CA -0.817 61.396 62.300 -0.144 0.000 0.983 77 V CB 1.801 33.601 31.823 -0.039 0.000 1.128 77 V HN -0.207 nan 8.190 nan 0.000 0.439 78 F N 5.255 125.232 119.950 0.046 0.000 2.470 78 F HA 0.717 5.239 4.527 -0.008 0.000 0.329 78 F C 0.131 175.966 175.800 0.059 0.000 1.072 78 F CA -0.756 57.264 58.000 0.032 0.000 0.989 78 F CB 2.000 41.007 39.000 0.011 0.000 1.193 78 F HN 0.300 nan 8.300 nan 0.000 0.481 79 L N 3.673 125.031 121.223 0.226 0.000 2.384 79 L HA 0.373 4.708 4.340 -0.009 0.000 0.261 79 L C -0.996 175.924 176.870 0.083 0.000 1.024 79 L CA -0.732 54.168 54.840 0.099 0.000 0.899 79 L CB 1.132 43.170 42.059 -0.035 0.000 1.243 79 L HN 0.272 nan 8.230 nan 0.000 0.449 80 V N 1.982 121.984 119.914 0.146 0.000 2.381 80 V HA 0.048 4.162 4.120 -0.009 0.000 0.257 80 V C 0.447 176.593 176.094 0.087 0.000 1.057 80 V CA -0.116 62.216 62.300 0.053 0.000 1.013 80 V CB 0.154 32.043 31.823 0.111 0.000 1.069 80 V HN 0.746 nan 8.190 nan 0.000 0.484 81 C N 6.263 125.531 119.300 -0.053 0.000 2.364 81 C HA 0.878 5.333 4.460 -0.009 0.000 0.356 81 C C -0.099 174.954 174.990 0.104 0.000 1.201 81 C CA -0.762 58.247 59.018 -0.015 0.000 2.227 81 C CB 0.295 27.971 27.740 -0.107 0.000 2.387 81 C HN 0.878 nan 8.230 nan 0.000 0.546 82 F N -0.139 119.836 119.950 0.042 0.000 2.650 82 F HA 0.573 5.095 4.527 -0.009 0.000 0.310 82 F C -0.566 175.299 175.800 0.109 0.000 1.112 82 F CA -0.714 57.350 58.000 0.106 0.000 0.986 82 F CB 0.730 39.866 39.000 0.226 0.000 1.285 82 F HN 0.427 nan 8.300 nan 0.000 0.440 83 S N 2.217 117.987 115.700 0.116 0.000 2.505 83 S HA 0.341 4.805 4.470 -0.009 0.000 0.276 83 S C 1.215 175.890 174.600 0.124 0.000 1.274 83 S CA -0.170 58.040 58.200 0.016 0.000 1.053 83 S CB 0.968 64.211 63.200 0.072 0.000 0.919 83 S HN 1.325 nan 8.310 nan 0.000 0.490 84 V N 4.503 124.403 119.914 -0.022 0.000 2.469 84 V HA -0.088 4.026 4.120 -0.009 0.000 0.251 84 V C 1.615 177.765 176.094 0.093 0.000 1.064 84 V CA 2.000 64.355 62.300 0.091 0.000 1.066 84 V CB -1.456 30.371 31.823 0.007 0.000 0.667 84 V HN 0.926 nan 8.190 nan 0.000 0.461 85 V N -1.455 118.496 119.914 0.061 0.000 3.490 85 V HA 0.424 4.539 4.120 -0.009 0.000 0.315 85 V C 0.808 176.950 176.094 0.080 0.000 1.284 85 V CA 0.743 63.075 62.300 0.053 0.000 1.233 85 V CB -0.752 31.089 31.823 0.030 0.000 1.101 85 V HN 0.489 nan 8.190 nan 0.000 0.425 86 S N 0.760 116.538 115.700 0.132 0.000 2.279 86 S HA 0.503 4.968 4.470 -0.009 0.000 0.176 86 S C -1.693 173.025 174.600 0.197 0.000 1.554 86 S CA -0.807 57.483 58.200 0.151 0.000 1.242 86 S CB 1.437 64.736 63.200 0.165 0.000 1.163 86 S HN 0.280 nan 8.310 nan 0.000 0.449 87 P HA -0.145 nan 4.420 nan 0.000 0.217 87 P C 1.675 179.093 177.300 0.197 0.000 1.148 87 P CA 0.985 64.184 63.100 0.164 0.000 0.834 87 P CB 0.204 31.964 31.700 0.100 0.000 0.783 88 S N -0.361 115.431 115.700 0.154 0.000 2.353 88 S HA -0.182 4.282 4.470 -0.009 0.000 0.222 88 S C 2.125 176.827 174.600 0.171 0.000 1.035 88 S CA 2.186 60.465 58.200 0.133 0.000 1.025 88 S CB -1.101 62.165 63.200 0.111 0.000 0.902 88 S HN 0.289 nan 8.310 nan 0.000 0.440 89 S N 0.301 116.141 115.700 0.233 0.000 2.399 89 S HA -0.102 4.362 4.470 -0.009 0.000 0.231 89 S C 1.678 176.466 174.600 0.312 0.000 1.022 89 S CA 1.163 59.547 58.200 0.307 0.000 0.983 89 S CB -0.895 62.512 63.200 0.345 0.000 0.803 89 S HN 0.571 nan 8.310 nan 0.000 0.480 90 F N 2.740 122.733 119.950 0.071 0.000 2.146 90 F HA 0.082 4.604 4.527 -0.008 0.000 0.298 90 F C 2.383 178.101 175.800 -0.137 0.000 1.096 90 F CA 1.526 59.396 58.000 -0.217 0.000 1.275 90 F CB -0.579 38.253 39.000 -0.280 0.000 1.008 90 F HN 0.234 nan 8.300 nan 0.000 0.480 91 E N 0.218 120.374 120.200 -0.074 0.000 2.150 91 E HA -0.168 4.176 4.350 -0.009 0.000 0.193 91 E C 1.877 178.392 176.600 -0.142 0.000 0.985 91 E CA 1.281 57.585 56.400 -0.160 0.000 0.814 91 E CB -0.384 29.293 29.700 -0.038 0.000 0.752 91 E HN 0.303 nan 8.360 nan 0.000 0.466 92 N N -0.202 118.478 118.700 -0.034 0.000 2.453 92 N HA -0.098 4.636 4.740 -0.009 0.000 0.183 92 N C 1.527 177.045 175.510 0.013 0.000 1.041 92 N CA 0.677 53.698 53.050 -0.048 0.000 0.900 92 N CB 0.213 38.727 38.487 0.044 0.000 0.961 92 N HN 0.092 nan 8.380 nan 0.000 0.443 93 V N 1.487 121.438 119.914 0.061 0.000 2.223 93 V HA -0.230 3.884 4.120 -0.009 0.000 0.244 93 V C 2.513 178.569 176.094 -0.063 0.000 1.045 93 V CA 1.672 64.026 62.300 0.090 0.000 1.000 93 V CB -0.390 31.332 31.823 -0.169 0.000 0.635 93 V HN 0.289 nan 8.190 nan 0.000 0.445 94 K N -0.243 120.035 120.400 -0.202 0.000 2.062 94 K HA -0.200 4.114 4.320 -0.009 0.000 0.205 94 K C 2.140 178.647 176.600 -0.154 0.000 1.051 94 K CA 1.633 57.813 56.287 -0.179 0.000 0.941 94 K CB -0.041 32.327 32.500 -0.220 0.000 0.719 94 K HN 0.383 nan 8.250 nan 0.000 0.440 95 E N 0.336 120.436 120.200 -0.167 0.000 2.274 95 E HA -0.133 4.211 4.350 -0.009 0.000 0.194 95 E C 1.529 178.007 176.600 -0.204 0.000 0.996 95 E CA 1.150 57.453 56.400 -0.161 0.000 0.840 95 E CB 0.308 29.919 29.700 -0.148 0.000 0.772 95 E HN 0.273 nan 8.360 nan 0.000 0.491 96 K N -2.171 118.065 120.400 -0.273 0.000 2.763 96 K HA 0.040 4.354 4.320 -0.009 0.000 0.207 96 K C 1.516 177.890 176.600 -0.377 0.000 1.532 96 K CA 0.157 56.195 56.287 -0.415 0.000 1.059 96 K CB -0.770 31.314 32.500 -0.693 0.000 1.854 96 K HN 0.037 nan 8.250 nan 0.000 0.497 97 W N 1.987 123.219 121.300 -0.113 0.000 2.304 97 W HA -0.250 4.408 4.660 -0.004 0.000 0.328 97 W C 2.091 178.459 176.519 -0.252 0.000 1.242 97 W CA 1.115 58.370 57.345 -0.149 0.000 1.243 97 W CB -0.798 28.589 29.460 -0.121 0.000 1.170 97 W HN -0.088 nan 8.180 nan 0.000 0.460 98 V N 0.999 120.870 119.914 -0.072 0.000 2.278 98 V HA -0.294 3.820 4.120 -0.009 0.000 0.251 98 V C -0.462 175.496 176.094 -0.227 0.000 1.062 98 V CA 2.299 64.406 62.300 -0.322 0.000 1.038 98 V CB -2.384 29.255 31.823 -0.306 0.000 0.646 98 V HN 0.035 nan 8.190 nan 0.000 0.447 99 P HA -0.201 nan 4.420 nan 0.000 0.216 99 P C 1.725 178.984 177.300 -0.068 0.000 1.153 99 P CA 1.829 64.868 63.100 -0.102 0.000 0.858 99 P CB 0.067 31.701 31.700 -0.110 0.000 0.789 100 E N -0.699 119.457 120.200 -0.074 0.000 2.007 100 E HA -0.187 4.157 4.350 -0.009 0.000 0.194 100 E C 1.878 178.507 176.600 0.048 0.000 0.999 100 E CA 1.172 57.573 56.400 0.001 0.000 0.811 100 E CB -0.531 29.214 29.700 0.076 0.000 0.762 100 E HN -0.052 nan 8.360 nan 0.000 0.450 101 I N 1.418 121.907 120.570 -0.135 0.000 2.145 101 I HA -0.342 3.822 4.170 -0.009 0.000 0.244 101 I C 2.739 178.745 176.117 -0.185 0.000 1.075 101 I CA 2.194 63.248 61.300 -0.410 0.000 1.332 101 I CB -1.028 36.467 38.000 -0.841 0.000 1.033 101 I HN 0.369 nan 8.210 nan 0.000 0.410 102 T N -2.470 111.996 114.554 -0.147 0.000 2.833 102 T HA -0.266 4.078 4.350 -0.009 0.000 0.269 102 T C 2.042 176.740 174.700 -0.003 0.000 1.054 102 T CA 1.581 63.650 62.100 -0.052 0.000 1.135 102 T CB -0.661 68.172 68.868 -0.058 0.000 0.869 102 T HN 0.431 nan 8.240 nan 0.000 0.466 103 H N 1.713 120.718 119.070 -0.108 0.000 2.270 103 H HA -0.113 4.436 4.556 -0.010 0.000 0.299 103 H C 2.241 177.488 175.328 -0.134 0.000 1.077 103 H CA 2.128 58.080 56.048 -0.160 0.000 1.294 103 H CB -0.594 29.000 29.762 -0.279 0.000 1.371 103 H HN 0.491 nan 8.280 nan 0.000 0.491 104 H N -0.515 118.764 119.070 0.348 0.000 2.333 104 H HA 0.013 4.563 4.556 -0.010 0.000 0.302 104 H C 0.744 176.181 175.328 0.182 0.000 1.075 104 H CA 1.207 57.440 56.048 0.307 0.000 1.348 104 H CB -0.209 29.779 29.762 0.377 0.000 1.393 104 H HN 0.232 nan 8.280 nan 0.000 0.509 105 c N 2.393 121.145 118.600 0.253 0.000 2.492 105 c HA 0.239 4.804 4.570 -0.009 0.000 0.284 105 c C -1.398 172.766 174.090 0.123 0.000 1.082 105 c CA -1.242 55.203 56.329 0.194 0.000 1.555 105 c CB 1.105 43.781 42.510 0.277 0.000 1.798 105 c HN 0.251 nan 8.230 nan 0.000 0.413 106 P HA -0.101 nan 4.420 nan 0.000 0.222 106 P C 1.701 179.050 177.300 0.081 0.000 1.147 106 P CA 1.291 64.425 63.100 0.056 0.000 0.790 106 P CB 0.252 31.963 31.700 0.019 0.000 0.780 107 K N -1.543 118.912 120.400 0.093 0.000 2.276 107 K HA 0.134 4.448 4.320 -0.009 0.000 0.198 107 K C 0.488 177.159 176.600 0.118 0.000 1.052 107 K CA 0.577 56.918 56.287 0.090 0.000 0.984 107 K CB -0.723 31.817 32.500 0.068 0.000 0.836 107 K HN 0.088 nan 8.250 nan 0.000 0.490 108 T N 5.441 120.088 114.554 0.157 0.000 2.792 108 T HA 0.042 4.387 4.350 -0.009 0.000 0.286 108 T C -2.265 172.593 174.700 0.263 0.000 0.970 108 T CA -0.748 61.469 62.100 0.195 0.000 1.187 108 T CB 0.747 69.780 68.868 0.275 0.000 0.915 108 T HN 0.125 nan 8.240 nan 0.000 0.529 109 P HA 0.371 nan 4.420 nan 0.000 0.272 109 P C -0.777 176.699 177.300 0.295 0.000 1.240 109 P CA -0.457 62.746 63.100 0.172 0.000 0.791 109 P CB 0.520 32.243 31.700 0.039 0.000 0.978 110 F N -0.955 119.057 119.950 0.103 0.000 2.631 110 F HA 0.670 5.193 4.527 -0.007 0.000 0.308 110 F C -2.020 173.821 175.800 0.069 0.000 1.097 110 F CA -1.480 56.591 58.000 0.119 0.000 0.952 110 F CB 0.743 39.824 39.000 0.135 0.000 1.307 110 F HN -0.043 nan 8.300 nan 0.000 0.450 111 L N 3.042 124.342 121.223 0.129 0.000 2.334 111 L HA 0.573 4.907 4.340 -0.009 0.000 0.276 111 L C -0.893 176.104 176.870 0.211 0.000 1.014 111 L CA -0.844 54.008 54.840 0.021 0.000 0.815 111 L CB 1.697 43.726 42.059 -0.049 0.000 1.268 111 L HN 0.751 nan 8.230 nan 0.000 0.428 112 L N 3.764 125.123 121.223 0.227 0.000 2.260 112 L HA 0.535 4.869 4.340 -0.009 0.000 0.289 112 L C -0.771 176.276 176.870 0.295 0.000 1.057 112 L CA 0.064 55.153 54.840 0.415 0.000 0.811 112 L CB 1.017 43.410 42.059 0.557 0.000 1.184 112 L HN 0.313 nan 8.230 nan 0.000 0.429 113 V N 5.092 125.130 119.914 0.208 0.000 2.378 113 V HA 0.596 4.711 4.120 -0.009 0.000 0.288 113 V C 0.671 176.603 176.094 -0.271 0.000 1.016 113 V CA -0.565 61.681 62.300 -0.091 0.000 0.840 113 V CB 1.192 32.915 31.823 -0.167 0.000 0.994 113 V HN 0.878 nan 8.190 nan 0.000 0.431 114 G N 3.006 111.565 108.800 -0.401 0.000 2.339 114 G HA2 0.563 4.517 3.960 -0.009 0.000 0.287 114 G HA3 0.563 4.517 3.960 -0.009 0.000 0.287 114 G C 0.141 174.769 174.900 -0.452 0.000 1.163 114 G CA 0.039 44.700 45.100 -0.732 0.000 0.872 114 G HN 0.778 nan 8.290 nan 0.000 0.464 115 T N -0.303 113.990 114.554 -0.434 0.000 2.938 115 T HA 0.470 4.815 4.350 -0.009 0.000 0.285 115 T C 0.348 174.958 174.700 -0.150 0.000 1.028 115 T CA -0.469 61.496 62.100 -0.224 0.000 1.005 115 T CB 1.381 70.155 68.868 -0.156 0.000 1.157 115 T HN 0.688 nan 8.240 nan 0.000 0.550 116 Q N 0.089 119.831 119.800 -0.096 0.000 2.453 116 Q HA -0.164 4.170 4.340 -0.009 0.000 0.294 116 Q C 1.042 176.998 176.000 -0.073 0.000 1.295 116 Q CA 0.711 56.470 55.803 -0.074 0.000 0.853 116 Q CB -1.858 26.854 28.738 -0.044 0.000 1.193 116 Q HN 0.841 nan 8.270 nan 0.000 0.461 117 I N -2.217 118.305 120.570 -0.081 0.000 3.241 117 I HA -0.132 4.033 4.170 -0.009 0.000 0.280 117 I C 1.599 177.683 176.117 -0.055 0.000 1.320 117 I CA 1.376 62.639 61.300 -0.061 0.000 1.413 117 I CB -0.340 37.625 38.000 -0.059 0.000 1.060 117 I HN 0.207 nan 8.210 nan 0.000 0.500 118 D N 1.857 122.215 120.400 -0.069 0.000 2.323 118 D HA -0.116 4.518 4.640 -0.009 0.000 0.209 118 D C 1.867 178.132 176.300 -0.058 0.000 0.973 118 D CA 0.624 54.581 54.000 -0.072 0.000 0.874 118 D CB -0.168 40.569 40.800 -0.105 0.000 0.930 118 D HN 0.511 nan 8.370 nan 0.000 0.521 119 L N -0.074 121.119 121.223 -0.050 0.000 2.509 119 L HA 0.175 4.510 4.340 -0.009 0.000 0.222 119 L C 2.569 179.426 176.870 -0.022 0.000 1.123 119 L CA -0.085 54.734 54.840 -0.034 0.000 0.856 119 L CB -0.080 41.963 42.059 -0.027 0.000 0.985 119 L HN -0.155 nan 8.230 nan 0.000 0.456 120 R N 0.363 120.850 120.500 -0.022 0.000 2.189 120 R HA -0.113 4.221 4.340 -0.009 0.000 0.223 120 R C 1.159 177.450 176.300 -0.015 0.000 1.092 120 R CA 1.099 57.190 56.100 -0.015 0.000 0.989 120 R CB -0.065 30.227 30.300 -0.014 0.000 0.876 120 R HN 0.453 nan 8.270 nan 0.000 0.457 121 D N 0.216 120.605 120.400 -0.019 0.000 2.301 121 D HA -0.070 4.565 4.640 -0.009 0.000 0.206 121 D C 0.253 176.544 176.300 -0.016 0.000 0.979 121 D CA 0.324 54.314 54.000 -0.017 0.000 0.874 121 D CB -0.243 40.545 40.800 -0.021 0.000 0.968 121 D HN 0.107 nan 8.370 nan 0.000 0.510 122 D N 1.905 122.294 120.400 -0.019 0.000 2.493 122 D HA -0.044 4.590 4.640 -0.009 0.000 0.240 122 D C -1.134 175.161 176.300 -0.009 0.000 1.142 122 D CA -1.023 52.968 54.000 -0.016 0.000 0.872 122 D CB 1.648 42.437 40.800 -0.018 0.000 1.173 122 D HN -0.065 nan 8.370 nan 0.000 0.467 123 P HA -0.193 nan 4.420 nan 0.000 0.210 123 P C 1.445 178.745 177.300 0.000 0.000 1.191 123 P CA 0.888 63.987 63.100 -0.003 0.000 0.917 123 P CB -0.176 31.523 31.700 -0.002 0.000 0.778 124 S N -0.484 115.217 115.700 0.002 0.000 2.401 124 S HA -0.221 4.244 4.470 -0.009 0.000 0.236 124 S C 2.099 176.704 174.600 0.007 0.000 1.058 124 S CA 2.921 61.124 58.200 0.005 0.000 1.151 124 S CB -1.640 61.564 63.200 0.007 0.000 1.049 124 S HN 0.245 nan 8.310 nan 0.000 0.432 125 T N 2.408 116.966 114.554 0.006 0.000 2.822 125 T HA -0.088 4.256 4.350 -0.009 0.000 0.270 125 T C 1.667 176.373 174.700 0.009 0.000 1.064 125 T CA 1.386 63.491 62.100 0.010 0.000 1.131 125 T CB -0.291 68.581 68.868 0.007 0.000 0.858 125 T HN 0.341 nan 8.240 nan 0.000 0.483 126 I N 1.228 121.801 120.570 0.005 0.000 2.235 126 I HA -0.014 4.150 4.170 -0.009 0.000 0.241 126 I C 2.417 178.538 176.117 0.007 0.000 1.085 126 I CA 1.158 62.461 61.300 0.005 0.000 1.378 126 I CB -1.269 36.732 38.000 0.001 0.000 1.076 126 I HN 0.346 nan 8.210 nan 0.000 0.415 127 E N 0.978 121.181 120.200 0.006 0.000 2.058 127 E HA -0.220 4.124 4.350 -0.009 0.000 0.194 127 E C 2.008 178.614 176.600 0.010 0.000 0.997 127 E CA 1.069 57.473 56.400 0.007 0.000 0.801 127 E CB -0.060 29.644 29.700 0.007 0.000 0.746 127 E HN 0.308 nan 8.360 nan 0.000 0.450 128 K N 0.535 120.942 120.400 0.012 0.000 2.209 128 K HA -0.084 4.230 4.320 -0.009 0.000 0.204 128 K C 2.060 178.670 176.600 0.018 0.000 1.048 128 K CA 0.770 57.067 56.287 0.016 0.000 0.940 128 K CB -0.165 32.346 32.500 0.018 0.000 0.729 128 K HN 0.238 nan 8.250 nan 0.000 0.451 129 L N 0.022 121.255 121.223 0.017 0.000 2.341 129 L HA 0.027 4.361 4.340 -0.009 0.000 0.214 129 L C 2.292 179.170 176.870 0.014 0.000 1.115 129 L CA 0.456 55.307 54.840 0.018 0.000 0.820 129 L CB -0.308 41.761 42.059 0.017 0.000 0.944 129 L HN 0.034 nan 8.230 nan 0.000 0.452 130 A N 0.134 122.961 122.820 0.011 0.000 1.929 130 A HA -0.212 4.102 4.320 -0.009 0.000 0.216 130 A C 2.244 179.833 177.584 0.010 0.000 1.176 130 A CA 1.548 53.590 52.037 0.009 0.000 0.628 130 A CB -0.250 18.754 19.000 0.007 0.000 0.816 130 A HN 0.175 nan 8.150 nan 0.000 0.444 131 K N 0.872 121.279 120.400 0.011 0.000 2.063 131 K HA -0.093 4.222 4.320 -0.009 0.000 0.208 131 K C 1.249 177.857 176.600 0.013 0.000 1.048 131 K CA 1.739 58.033 56.287 0.011 0.000 0.928 131 K CB -0.319 32.189 32.500 0.013 0.000 0.713 131 K HN 0.429 nan 8.250 nan 0.000 0.442 132 N N 1.141 119.850 118.700 0.015 0.000 2.434 132 N HA -0.023 4.712 4.740 -0.009 0.000 0.196 132 N C -0.686 174.833 175.510 0.015 0.000 1.183 132 N CA 0.317 53.377 53.050 0.017 0.000 0.849 132 N CB 0.330 38.830 38.487 0.022 0.000 0.992 132 N HN 0.147 nan 8.380 nan 0.000 0.460 133 K N 0.413 120.820 120.400 0.012 0.000 3.125 133 K HA -0.194 4.120 4.320 -0.009 0.000 0.268 133 K C -0.463 176.144 176.600 0.011 0.000 1.078 133 K CA 0.732 57.025 56.287 0.010 0.000 0.775 133 K CB -1.581 30.924 32.500 0.009 0.000 1.253 133 K HN 0.515 nan 8.250 nan 0.000 0.486 134 Q N -0.250 119.558 119.800 0.012 0.000 2.433 134 Q HA 0.538 4.872 4.340 -0.009 0.000 0.279 134 Q C -0.598 175.407 176.000 0.008 0.000 1.105 134 Q CA -0.896 54.915 55.803 0.013 0.000 0.815 134 Q CB 2.512 31.263 28.738 0.022 0.000 1.403 134 Q HN 0.043 nan 8.270 nan 0.000 0.435 135 K N 0.889 121.290 120.400 0.003 0.000 2.482 135 K HA 0.520 4.834 4.320 -0.009 0.000 0.257 135 K C -2.673 173.921 176.600 -0.011 0.000 0.969 135 K CA -2.033 54.252 56.287 -0.004 0.000 0.842 135 K CB 1.756 34.250 32.500 -0.010 0.000 1.359 135 K HN 0.314 nan 8.250 nan 0.000 0.441 136 P HA 0.006 nan 4.420 nan 0.000 0.265 136 P C -0.322 176.950 177.300 -0.046 0.000 1.193 136 P CA -0.120 62.971 63.100 -0.014 0.000 0.765 136 P CB 0.277 31.971 31.700 -0.009 0.000 0.823 137 I N 2.119 122.649 120.570 -0.068 0.000 2.872 137 I HA -0.003 4.162 4.170 -0.009 0.000 0.291 137 I C 1.258 177.301 176.117 -0.123 0.000 1.216 137 I CA 0.768 61.959 61.300 -0.180 0.000 1.424 137 I CB -0.295 37.537 38.000 -0.280 0.000 1.351 137 I HN 0.412 nan 8.210 nan 0.000 0.592 138 T N 2.731 117.187 114.554 -0.162 0.000 2.945 138 T HA 0.414 4.758 4.350 -0.009 0.000 0.286 138 T C -1.991 172.637 174.700 -0.119 0.000 1.025 138 T CA -1.889 60.153 62.100 -0.097 0.000 1.039 138 T CB 1.994 70.816 68.868 -0.077 0.000 1.068 138 T HN 0.262 nan 8.240 nan 0.000 0.497 139 P HA -0.074 nan 4.420 nan 0.000 0.216 139 P C 1.163 178.391 177.300 -0.121 0.000 1.150 139 P CA 1.002 64.080 63.100 -0.037 0.000 0.837 139 P CB 0.093 31.846 31.700 0.087 0.000 0.786 140 E N -0.962 119.193 120.200 -0.074 0.000 2.058 140 E HA -0.148 4.197 4.350 -0.009 0.000 0.194 140 E C 1.973 178.520 176.600 -0.089 0.000 0.997 140 E CA 1.843 58.206 56.400 -0.062 0.000 0.801 140 E CB -1.633 28.043 29.700 -0.040 0.000 0.746 140 E HN 0.277 nan 8.360 nan 0.000 0.450 141 T N 0.619 115.099 114.554 -0.123 0.000 2.708 141 T HA -0.142 4.202 4.350 -0.009 0.000 0.266 141 T C 2.015 176.657 174.700 -0.096 0.000 1.037 141 T CA 1.429 63.463 62.100 -0.110 0.000 1.146 141 T CB -0.542 68.209 68.868 -0.195 0.000 0.865 141 T HN 0.288 nan 8.240 nan 0.000 0.435 142 A N 1.914 124.567 122.820 -0.278 0.000 1.908 142 A HA -0.199 4.115 4.320 -0.009 0.000 0.218 142 A C 2.235 179.647 177.584 -0.285 0.000 1.181 142 A CA 1.853 53.685 52.037 -0.341 0.000 0.627 142 A CB -0.700 17.723 19.000 -0.962 0.000 0.818 142 A HN 0.615 nan 8.150 nan 0.000 0.445 143 E N -0.561 119.467 120.200 -0.286 0.000 2.118 143 E HA -0.224 4.120 4.350 -0.009 0.000 0.195 143 E C 2.086 178.676 176.600 -0.016 0.000 0.992 143 E CA 1.420 57.771 56.400 -0.081 0.000 0.804 143 E CB -0.136 29.550 29.700 -0.022 0.000 0.741 143 E HN 0.693 nan 8.360 nan 0.000 0.458 144 K N 0.804 121.193 120.400 -0.018 0.000 2.002 144 K HA -0.182 4.133 4.320 -0.009 0.000 0.209 144 K C 2.228 178.842 176.600 0.023 0.000 1.048 144 K CA 0.925 57.217 56.287 0.008 0.000 0.930 144 K CB -0.129 32.378 32.500 0.011 0.000 0.714 144 K HN 0.022 nan 8.250 nan 0.000 0.438 145 L N 1.181 122.431 121.223 0.045 0.000 2.012 145 L HA -0.119 4.215 4.340 -0.009 0.000 0.210 145 L C 2.201 179.098 176.870 0.043 0.000 1.073 145 L CA 2.190 57.042 54.840 0.021 0.000 0.748 145 L CB -0.891 41.156 42.059 -0.019 0.000 0.891 145 L HN 0.270 nan 8.230 nan 0.000 0.431 146 A N -0.565 122.299 122.820 0.074 0.000 1.908 146 A HA -0.276 4.039 4.320 -0.009 0.000 0.218 146 A C 2.563 180.182 177.584 0.059 0.000 1.181 146 A CA 2.033 54.136 52.037 0.110 0.000 0.627 146 A CB -0.644 18.445 19.000 0.149 0.000 0.818 146 A HN 0.520 nan 8.150 nan 0.000 0.445 147 R N -0.507 120.017 120.500 0.039 0.000 2.066 147 R HA -0.116 4.218 4.340 -0.009 0.000 0.232 147 R C 1.395 177.709 176.300 0.024 0.000 1.131 147 R CA 1.549 57.661 56.100 0.021 0.000 0.955 147 R CB -0.268 30.041 30.300 0.016 0.000 0.851 147 R HN 0.490 nan 8.270 nan 0.000 0.432 148 D N 0.450 120.865 120.400 0.026 0.000 2.263 148 D HA -0.136 4.498 4.640 -0.009 0.000 0.208 148 D C 1.461 177.786 176.300 0.042 0.000 0.971 148 D CA 0.953 54.967 54.000 0.022 0.000 0.867 148 D CB 0.126 40.930 40.800 0.007 0.000 0.929 148 D HN 0.318 nan 8.370 nan 0.000 0.492 149 L N 0.274 121.544 121.223 0.079 0.000 2.628 149 L HA 0.073 4.407 4.340 -0.009 0.000 0.229 149 L C 0.273 177.277 176.870 0.223 0.000 1.137 149 L CA -0.057 54.878 54.840 0.158 0.000 0.909 149 L CB 0.097 42.295 42.059 0.231 0.000 1.137 149 L HN -0.171 nan 8.230 nan 0.000 0.470 150 K N -0.710 119.748 120.400 0.095 0.000 3.129 150 K HA -0.166 4.148 4.320 -0.009 0.000 0.273 150 K C 0.264 176.783 176.600 -0.135 0.000 1.123 150 K CA 0.797 57.103 56.287 0.032 0.000 0.800 150 K CB -2.059 30.491 32.500 0.084 0.000 1.238 150 K HN 0.328 nan 8.250 nan 0.000 0.492 151 A N 0.208 122.863 122.820 -0.276 0.000 2.351 151 A HA 0.424 4.739 4.320 -0.009 0.000 0.257 151 A C 1.824 179.149 177.584 -0.432 0.000 1.087 151 A CA -0.013 51.533 52.037 -0.819 0.000 0.798 151 A CB 0.657 19.311 19.000 -0.577 0.000 1.033 151 A HN -0.016 nan 8.150 nan 0.000 0.488 152 V N 0.894 120.535 119.914 -0.455 0.000 2.282 152 V HA -0.138 3.976 4.120 -0.009 0.000 0.249 152 V C 1.024 177.035 176.094 -0.138 0.000 1.057 152 V CA 2.640 64.806 62.300 -0.223 0.000 1.032 152 V CB -1.513 30.202 31.823 -0.180 0.000 0.645 152 V HN 1.130 nan 8.190 nan 0.000 0.447 153 K N -2.290 118.037 120.400 -0.122 0.000 3.073 153 K HA 0.336 4.650 4.320 -0.009 0.000 0.300 153 K C -1.442 175.196 176.600 0.064 0.000 1.082 153 K CA -0.868 55.407 56.287 -0.020 0.000 0.803 153 K CB 0.915 33.400 32.500 -0.024 0.000 1.488 153 K HN -0.098 nan 8.250 nan 0.000 0.372 154 Y N 1.130 121.425 120.300 -0.008 0.000 2.409 154 Y HA 0.662 5.207 4.550 -0.010 0.000 0.339 154 Y C -1.108 174.794 175.900 0.003 0.000 1.033 154 Y CA -0.356 57.766 58.100 0.036 0.000 1.094 154 Y CB 1.956 40.468 38.460 0.087 0.000 1.210 154 Y HN 0.712 nan 8.280 nan 0.000 0.456 155 V N 2.682 122.063 119.914 -0.888 0.000 3.087 155 V HA 0.748 4.863 4.120 -0.009 0.000 0.306 155 V C -1.421 174.110 176.094 -0.940 0.000 1.187 155 V CA -1.025 60.819 62.300 -0.760 0.000 0.999 155 V CB 1.692 33.280 31.823 -0.391 0.000 1.049 155 V HN 0.906 nan 8.190 nan 0.000 0.431 156 E N 2.056 121.887 120.200 -0.615 0.000 2.392 156 E HA 0.915 5.259 4.350 -0.009 0.000 0.269 156 E C -0.713 175.739 176.600 -0.247 0.000 0.924 156 E CA -0.648 55.504 56.400 -0.413 0.000 0.784 156 E CB 2.419 31.967 29.700 -0.253 0.000 1.292 156 E HN 1.580 nan 8.360 nan 0.000 0.447 157 C N -0.923 118.261 119.300 -0.193 0.000 3.284 157 C HA 0.852 5.307 4.460 -0.009 0.000 0.348 157 C C -1.075 173.856 174.990 -0.100 0.000 1.448 157 C CA -0.649 58.292 59.018 -0.128 0.000 1.223 157 C CB 1.141 28.809 27.740 -0.120 0.000 1.588 157 C HN 0.714 nan 8.230 nan 0.000 0.451 158 S N -0.194 115.465 115.700 -0.068 0.000 2.746 158 S HA 0.616 5.081 4.470 -0.009 0.000 0.273 158 S C 0.691 175.267 174.600 -0.041 0.000 1.172 158 S CA 0.374 58.531 58.200 -0.071 0.000 1.116 158 S CB 0.968 64.117 63.200 -0.085 0.000 1.057 158 S HN 2.101 nan 8.310 nan 0.000 0.483 159 A N 5.392 128.212 122.820 0.000 0.000 2.076 159 A HA 0.014 4.329 4.320 -0.009 0.000 0.220 159 A C 1.854 179.470 177.584 0.053 0.000 1.160 159 A CA 0.974 53.076 52.037 0.108 0.000 0.653 159 A CB -0.394 18.750 19.000 0.239 0.000 0.801 159 A HN 0.737 nan 8.150 nan 0.000 0.455 160 L N 0.175 121.249 121.223 -0.249 0.000 2.004 160 L HA -0.075 4.259 4.340 -0.009 0.000 0.205 160 L C 2.799 179.548 176.870 -0.202 0.000 1.089 160 L CA 2.918 57.448 54.840 -0.516 0.000 0.756 160 L CB -1.618 40.058 42.059 -0.638 0.000 0.900 160 L HN 0.564 nan 8.230 nan 0.000 0.440 161 T N -2.524 111.939 114.554 -0.152 0.000 2.915 161 T HA -0.174 4.170 4.350 -0.009 0.000 0.269 161 T C 1.149 175.827 174.700 -0.036 0.000 1.071 161 T CA 1.185 63.236 62.100 -0.081 0.000 1.132 161 T CB -0.120 68.705 68.868 -0.072 0.000 0.878 161 T HN 0.561 nan 8.240 nan 0.000 0.479 162 Q N -1.015 118.771 119.800 -0.024 0.000 2.431 162 Q HA -0.115 4.220 4.340 -0.009 0.000 0.230 162 Q C -0.366 175.640 176.000 0.010 0.000 0.701 162 Q CA 0.416 56.230 55.803 0.019 0.000 1.290 162 Q CB -1.054 27.706 28.738 0.037 0.000 1.362 162 Q HN 0.408 nan 8.270 nan 0.000 0.762 163 K N 0.843 121.233 120.400 -0.016 0.000 2.412 163 K HA 0.200 4.514 4.320 -0.009 0.000 0.284 163 K C 1.203 177.785 176.600 -0.030 0.000 1.046 163 K CA 1.642 57.916 56.287 -0.022 0.000 0.999 163 K CB 0.345 32.825 32.500 -0.034 0.000 0.941 163 K HN 0.448 nan 8.250 nan 0.000 0.474 164 G N 4.020 112.805 108.800 -0.025 0.000 2.184 164 G HA2 -0.299 3.656 3.960 -0.009 0.000 0.264 164 G HA3 -0.299 3.656 3.960 -0.009 0.000 0.264 164 G C 0.961 175.835 174.900 -0.044 0.000 0.975 164 G CA 0.493 45.564 45.100 -0.049 0.000 0.642 164 G HN 0.611 nan 8.290 nan 0.000 0.536 165 L N 0.042 121.276 121.223 0.018 0.000 1.976 165 L HA -0.030 4.304 4.340 -0.009 0.000 0.209 165 L C 2.878 179.836 176.870 0.148 0.000 1.071 165 L CA 2.531 57.425 54.840 0.089 0.000 0.746 165 L CB -0.376 41.790 42.059 0.179 0.000 0.890 165 L HN 0.415 nan 8.230 nan 0.000 0.432 166 K N -0.031 120.487 120.400 0.197 0.000 2.103 166 K HA -0.255 4.059 4.320 -0.009 0.000 0.207 166 K C 1.894 178.556 176.600 0.104 0.000 1.048 166 K CA 1.759 58.197 56.287 0.251 0.000 0.930 166 K CB -0.207 32.418 32.500 0.208 0.000 0.716 166 K HN 0.367 nan 8.250 nan 0.000 0.444 167 N N 0.230 118.940 118.700 0.017 0.000 2.166 167 N HA -0.148 4.586 4.740 -0.009 0.000 0.186 167 N C 1.673 177.105 175.510 -0.131 0.000 1.019 167 N CA 1.207 54.230 53.050 -0.046 0.000 0.856 167 N CB 0.110 38.559 38.487 -0.063 0.000 0.993 167 N HN 0.031 nan 8.380 nan 0.000 0.426 168 V N 0.674 120.453 119.914 -0.224 0.000 2.287 168 V HA -0.216 3.898 4.120 -0.009 0.000 0.248 168 V C 1.728 177.483 176.094 -0.564 0.000 1.053 168 V CA 1.666 63.701 62.300 -0.441 0.000 1.027 168 V CB -0.707 30.734 31.823 -0.637 0.000 0.646 168 V HN 0.253 nan 8.190 nan 0.000 0.447 169 F N -0.191 119.580 119.950 -0.299 0.000 2.456 169 F HA -0.013 4.508 4.527 -0.010 0.000 0.298 169 F C 2.187 177.895 175.800 -0.152 0.000 1.104 169 F CA 0.857 58.667 58.000 -0.316 0.000 1.435 169 F CB -0.429 38.143 39.000 -0.713 0.000 1.078 169 F HN 0.179 nan 8.300 nan 0.000 0.546 170 D N 0.284 120.693 120.400 0.016 0.000 2.117 170 D HA -0.124 4.510 4.640 -0.009 0.000 0.198 170 D C 2.134 178.414 176.300 -0.034 0.000 0.982 170 D CA 1.050 55.059 54.000 0.016 0.000 0.828 170 D CB -0.143 40.665 40.800 0.013 0.000 0.967 170 D HN 0.217 nan 8.370 nan 0.000 0.464 171 E N 0.830 120.981 120.200 -0.080 0.000 2.072 171 E HA -0.089 4.255 4.350 -0.009 0.000 0.191 171 E C 2.102 178.649 176.600 -0.089 0.000 0.985 171 E CA 0.657 57.002 56.400 -0.092 0.000 0.801 171 E CB -0.228 29.397 29.700 -0.125 0.000 0.750 171 E HN 0.177 nan 8.360 nan 0.000 0.452 172 A N 1.343 124.095 122.820 -0.113 0.000 1.908 172 A HA -0.167 4.147 4.320 -0.009 0.000 0.218 172 A C 2.330 179.897 177.584 -0.028 0.000 1.181 172 A CA 1.176 53.164 52.037 -0.082 0.000 0.627 172 A CB -0.645 18.293 19.000 -0.104 0.000 0.818 172 A HN 0.166 nan 8.150 nan 0.000 0.445 173 I N -1.087 119.479 120.570 -0.007 0.000 2.202 173 I HA -0.217 3.947 4.170 -0.009 0.000 0.242 173 I C 2.339 178.431 176.117 -0.041 0.000 1.091 173 I CA 0.877 62.172 61.300 -0.009 0.000 1.368 173 I CB -0.333 37.663 38.000 -0.007 0.000 1.058 173 I HN 0.237 nan 8.210 nan 0.000 0.410 174 L N 1.047 122.242 121.223 -0.046 0.000 2.043 174 L HA -0.215 4.120 4.340 -0.009 0.000 0.212 174 L C 2.537 179.381 176.870 -0.044 0.000 1.075 174 L CA 2.200 57.010 54.840 -0.051 0.000 0.752 174 L CB -1.115 40.915 42.059 -0.048 0.000 0.891 174 L HN 0.227 nan 8.230 nan 0.000 0.432 175 A N -1.757 121.037 122.820 -0.043 0.000 2.168 175 A HA 0.150 4.464 4.320 -0.009 0.000 0.215 175 A C 2.221 179.791 177.584 -0.023 0.000 1.152 175 A CA 1.179 53.193 52.037 -0.038 0.000 0.716 175 A CB -0.567 18.403 19.000 -0.049 0.000 0.794 175 A HN 0.393 nan 8.150 nan 0.000 0.465 176 A N -0.792 122.016 122.820 -0.020 0.000 2.169 176 A HA 0.477 4.791 4.320 -0.009 0.000 0.210 176 A C 0.800 178.386 177.584 0.004 0.000 1.168 176 A CA -0.219 51.815 52.037 -0.005 0.000 0.813 176 A CB -0.138 18.863 19.000 0.002 0.000 0.861 176 A HN 0.392 nan 8.150 nan 0.000 0.481 177 L N 0.385 121.600 121.223 -0.013 0.000 2.439 177 L HA 0.522 4.856 4.340 -0.009 0.000 0.269 177 L C 0.075 176.950 176.870 0.009 0.000 1.179 177 L CA -0.074 54.763 54.840 -0.005 0.000 0.828 177 L CB 0.706 42.738 42.059 -0.045 0.000 1.106 177 L HN 0.319 nan 8.230 nan 0.000 0.467 178 E N 1.639 121.855 120.200 0.027 0.000 2.470 178 E HA 0.344 4.688 4.350 -0.009 0.000 0.287 178 E C -2.410 174.211 176.600 0.035 0.000 1.126 178 E CA -0.857 55.558 56.400 0.025 0.000 0.902 178 E CB 0.494 30.206 29.700 0.021 0.000 1.196 178 E HN 0.356 nan 8.360 nan 0.000 0.430 184 K N 0.703 121.114 120.400 0.019 0.000 2.972 184 K HA 0.366 4.680 4.320 -0.009 0.000 0.187 184 K C -0.720 175.893 176.600 0.022 0.000 1.122 184 K CA -0.319 55.980 56.287 0.019 0.000 1.080 184 K CB 1.386 33.896 32.500 0.017 0.000 0.720 184 K HN 0.213 nan 8.250 nan 0.000 0.429 185 S N 0.386 116.101 115.700 0.024 0.000 2.617 185 S HA 0.457 4.921 4.470 -0.009 0.000 0.283 185 S C 0.338 174.956 174.600 0.031 0.000 1.189 185 S CA -0.881 57.335 58.200 0.026 0.000 1.036 185 S CB 1.806 65.021 63.200 0.025 0.000 1.014 185 S HN 0.300 nan 8.310 nan 0.000 0.522 186 R N 0.234 120.754 120.500 0.033 0.000 2.426 186 R HA 0.272 4.607 4.340 -0.009 0.000 0.263 186 R C 0.188 176.515 176.300 0.046 0.000 0.961 186 R CA -0.188 55.939 56.100 0.045 0.000 1.086 186 R CB -0.150 30.181 30.300 0.052 0.000 1.186 186 R HN 0.509 nan 8.270 nan 0.000 0.537 187 R N 0.175 120.694 120.500 0.031 0.000 2.538 187 R HA -0.023 4.311 4.340 -0.009 0.000 0.282 187 R C -0.149 176.175 176.300 0.041 0.000 1.009 187 R CA 0.109 56.221 56.100 0.020 0.000 1.063 187 R CB 0.420 30.728 30.300 0.013 0.000 0.945 187 R HN 0.181 nan 8.270 nan 0.000 0.414 188 c N 5.284 123.912 118.600 0.047 0.000 2.648 188 c HA 0.320 4.884 4.570 -0.009 0.000 0.419 188 c C 0.697 174.834 174.090 0.080 0.000 1.352 188 c CA -0.385 56.002 56.329 0.095 0.000 1.816 188 c CB -0.898 41.701 42.510 0.148 0.000 2.598 188 c HN 0.616 nan 8.230 nan 0.000 0.598 189 V N 0.000 119.969 119.914 0.091 0.000 2.409 189 V HA 0.000 4.114 4.120 -0.009 0.000 0.244 189 V CA 0.000 62.345 62.300 0.075 0.000 1.235 189 V CB 0.000 31.856 31.823 0.055 0.000 1.184 189 V HN 0.000 nan 8.190 nan 0.000 0.556