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 6gsx_1_B DATA FIRST_RESID 1 DATA SEQUENCE PMILGFWNVR GLTHPIRLLL EYTDSSYEEK RYAMGDAPDY DRSQWLNEKF DATA SEQUENCE KLGLDFPNLP YLIDGSRKIT QSNAIMRYLA RKHHLCGETE EERIRADIVE DATA SEQUENCE NQVMDNRMQL IMLCYNPDFE KQKPEFLKTI PEKMKLYSEF LGKRPWFAGD DATA SEQUENCE KVTYVDFLAY DILDQYHIFE PKCLDAFPNL KDFLARFEGL KKISAYMKSS DATA SEQUENCE RYLSTPIFSK LAQWSNK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.351 177.300 0.086 0.000 1.155 1 P CA 0.000 63.137 63.100 0.062 0.000 0.800 1 P CB 0.000 31.728 31.700 0.047 0.000 0.726 2 M N 0.056 119.729 119.600 0.122 0.000 2.247 2 M HA 0.408 4.850 4.480 -0.064 0.000 0.326 2 M C -0.219 176.172 176.300 0.152 0.000 1.134 2 M CA -0.308 55.076 55.300 0.139 0.000 1.136 2 M CB 0.251 32.946 32.600 0.158 0.000 1.454 2 M HN 0.170 nan 8.290 nan 0.000 0.467 3 I N 2.284 122.943 120.570 0.148 0.000 2.433 3 I HA 0.380 4.512 4.170 -0.064 0.000 0.292 3 I C -1.048 175.138 176.117 0.116 0.000 1.001 3 I CA -0.436 60.955 61.300 0.150 0.000 1.119 3 I CB 1.639 39.750 38.000 0.184 0.000 1.289 3 I HN 0.416 nan 8.210 nan 0.000 0.438 4 L N 6.101 127.363 121.223 0.065 0.000 2.287 4 L HA 0.892 5.193 4.340 -0.064 0.000 0.287 4 L C 0.067 176.777 176.870 -0.267 0.000 1.022 4 L CA 0.102 54.891 54.840 -0.085 0.000 0.814 4 L CB 1.178 43.223 42.059 -0.024 0.000 1.217 4 L HN 0.658 nan 8.230 nan 0.000 0.420 5 G N 4.025 112.381 108.800 -0.741 0.000 2.372 5 G HA2 0.632 4.554 3.960 -0.064 0.000 0.323 5 G HA3 0.632 4.554 3.960 -0.064 0.000 0.323 5 G C -1.653 172.975 174.900 -0.453 0.000 1.152 5 G CA -0.243 44.372 45.100 -0.807 0.000 0.906 5 G HN 0.555 nan 8.290 nan 0.000 0.460 6 F N 0.700 120.429 119.950 -0.370 0.000 2.807 6 F HA 0.543 5.032 4.527 -0.062 0.000 0.316 6 F C -1.271 174.379 175.800 -0.251 0.000 1.162 6 F CA -1.843 55.928 58.000 -0.381 0.000 0.910 6 F CB 0.809 39.677 39.000 -0.220 0.000 1.314 6 F HN 0.572 nan 8.300 nan 0.000 0.454 7 W N 2.203 122.870 121.300 -1.054 0.000 2.124 7 W HA 0.151 4.773 4.660 -0.063 0.000 0.356 7 W C 0.985 177.421 176.519 -0.138 0.000 1.302 7 W CA 0.230 57.252 57.345 -0.539 0.000 1.293 7 W CB 0.240 29.304 29.460 -0.661 0.000 1.199 7 W HN 0.585 nan 8.180 nan 0.000 0.606 8 N N 0.463 119.298 118.700 0.226 0.000 3.111 8 N HA 0.236 4.937 4.740 -0.064 0.000 0.302 8 N C -0.913 174.678 175.510 0.134 0.000 1.317 8 N CA -0.406 52.737 53.050 0.156 0.000 1.151 8 N CB -0.268 38.289 38.487 0.117 0.000 1.456 8 N HN 0.241 nan 8.380 nan 0.000 0.547 9 V N -3.907 116.129 119.914 0.204 0.000 3.181 9 V HA 0.393 4.475 4.120 -0.064 0.000 0.308 9 V C 1.098 177.311 176.094 0.199 0.000 1.214 9 V CA -1.263 61.111 62.300 0.124 0.000 1.053 9 V CB 1.881 33.744 31.823 0.065 0.000 1.069 9 V HN 0.188 nan 8.190 nan 0.000 0.441 10 R N 0.825 121.335 120.500 0.016 0.000 2.073 10 R HA 0.216 4.518 4.340 -0.064 0.000 0.229 10 R C 1.401 177.689 176.300 -0.019 0.000 1.120 10 R CA 1.874 57.944 56.100 -0.049 0.000 0.967 10 R CB -0.722 29.427 30.300 -0.252 0.000 0.862 10 R HN 1.800 nan 8.270 nan 0.000 0.436 11 G N 0.706 109.492 108.800 -0.024 0.000 2.634 11 G HA2 -0.357 3.565 3.960 -0.064 0.000 0.309 11 G HA3 -0.357 3.565 3.960 -0.064 0.000 0.309 11 G C 0.251 175.088 174.900 -0.104 0.000 1.265 11 G CA 0.660 45.802 45.100 0.070 0.000 0.998 11 G HN 0.434 nan 8.290 nan 0.000 0.551 12 L N -2.149 118.978 121.223 -0.161 0.000 2.965 12 L HA 0.627 4.928 4.340 -0.064 0.000 0.254 12 L C 1.603 178.292 176.870 -0.302 0.000 1.220 12 L CA 1.073 55.816 54.840 -0.161 0.000 1.023 12 L CB 0.139 42.162 42.059 -0.058 0.000 1.355 12 L HN 0.345 nan 8.230 nan 0.000 0.545 13 T N -2.499 111.756 114.554 -0.499 0.000 3.069 13 T HA 0.060 4.372 4.350 -0.064 0.000 0.252 13 T C 1.415 176.033 174.700 -0.138 0.000 1.053 13 T CA 0.387 62.202 62.100 -0.475 0.000 0.964 13 T CB -0.243 68.050 68.868 -0.959 0.000 1.005 13 T HN 0.390 nan 8.240 nan 0.000 0.532 14 H N 2.782 121.772 119.070 -0.133 0.000 2.289 14 H HA -0.075 4.446 4.556 -0.058 0.000 0.294 14 H C -0.869 174.517 175.328 0.096 0.000 1.095 14 H CA 1.826 57.887 56.048 0.022 0.000 1.256 14 H CB -0.975 28.828 29.762 0.069 0.000 1.359 14 H HN 0.253 nan 8.280 nan 0.000 0.487 15 P HA -0.118 nan 4.420 nan 0.000 0.218 15 P C 1.378 178.696 177.300 0.030 0.000 1.148 15 P CA 1.514 64.700 63.100 0.143 0.000 0.822 15 P CB -0.020 31.766 31.700 0.144 0.000 0.784 16 I N -1.185 119.347 120.570 -0.063 0.000 2.400 16 I HA -0.112 4.020 4.170 -0.064 0.000 0.248 16 I C 2.528 178.512 176.117 -0.221 0.000 1.109 16 I CA 0.956 62.166 61.300 -0.150 0.000 1.425 16 I CB -0.352 37.551 38.000 -0.162 0.000 1.094 16 I HN -0.185 nan 8.210 nan 0.000 0.425 17 R N 0.865 121.265 120.500 -0.167 0.000 2.073 17 R HA -0.124 4.177 4.340 -0.064 0.000 0.234 17 R C 2.331 178.457 176.300 -0.290 0.000 1.134 17 R CA 1.288 57.266 56.100 -0.204 0.000 0.952 17 R CB -0.560 29.754 30.300 0.023 0.000 0.850 17 R HN 0.293 nan 8.270 nan 0.000 0.433 18 L N 0.719 121.866 121.223 -0.127 0.000 2.013 18 L HA -0.236 4.066 4.340 -0.064 0.000 0.212 18 L C 2.565 179.445 176.870 0.016 0.000 1.073 18 L CA 1.335 56.186 54.840 0.019 0.000 0.753 18 L CB -0.501 41.746 42.059 0.314 0.000 0.890 18 L HN 0.254 nan 8.230 nan 0.000 0.432 19 L N -0.483 120.638 121.223 -0.170 0.000 2.093 19 L HA -0.207 4.095 4.340 -0.064 0.000 0.208 19 L C 2.534 179.207 176.870 -0.327 0.000 1.085 19 L CA 1.180 55.747 54.840 -0.455 0.000 0.755 19 L CB -0.068 41.587 42.059 -0.674 0.000 0.904 19 L HN 0.284 nan 8.230 nan 0.000 0.435 20 L N -0.560 120.427 121.223 -0.393 0.000 2.012 20 L HA -0.243 4.059 4.340 -0.064 0.000 0.210 20 L C 2.705 179.386 176.870 -0.315 0.000 1.073 20 L CA 1.271 55.822 54.840 -0.482 0.000 0.748 20 L CB -0.552 40.910 42.059 -0.995 0.000 0.891 20 L HN 0.278 nan 8.230 nan 0.000 0.431 21 E N -0.640 119.376 120.200 -0.306 0.000 2.072 21 E HA -0.255 4.056 4.350 -0.064 0.000 0.191 21 E C 2.018 178.555 176.600 -0.104 0.000 0.985 21 E CA 1.358 57.645 56.400 -0.188 0.000 0.801 21 E CB -0.379 29.062 29.700 -0.432 0.000 0.750 21 E HN 0.486 nan 8.360 nan 0.000 0.452 22 Y N 2.163 122.358 120.300 -0.175 0.000 2.165 22 Y HA -0.208 4.342 4.550 -0.001 0.000 0.286 22 Y C 2.365 178.156 175.900 -0.181 0.000 1.155 22 Y CA 2.253 60.283 58.100 -0.117 0.000 1.164 22 Y CB -0.334 38.150 38.460 0.039 0.000 0.978 22 Y HN 0.048 nan 8.280 nan 0.000 0.513 23 T N -2.797 111.599 114.554 -0.264 0.000 3.194 23 T HA 0.042 4.354 4.350 -0.064 0.000 0.251 23 T C 0.551 175.046 174.700 -0.341 0.000 1.132 23 T CA 0.624 62.436 62.100 -0.480 0.000 1.028 23 T CB -0.601 67.704 68.868 -0.939 0.000 0.976 23 T HN 0.400 nan 8.240 nan 0.000 0.535 24 D N 0.814 121.083 120.400 -0.219 0.000 2.701 24 D HA -0.151 4.450 4.640 -0.064 0.000 0.235 24 D C -0.510 175.762 176.300 -0.047 0.000 1.155 24 D CA 0.326 54.262 54.000 -0.107 0.000 0.649 24 D CB -1.575 39.161 40.800 -0.107 0.000 1.050 24 D HN 0.507 nan 8.370 nan 0.000 0.425 25 S N -0.369 115.312 115.700 -0.032 0.000 2.580 25 S HA 0.335 4.766 4.470 -0.064 0.000 0.274 25 S C 0.264 174.976 174.600 0.186 0.000 1.329 25 S CA -0.135 58.100 58.200 0.059 0.000 1.036 25 S CB 1.540 64.741 63.200 0.003 0.000 0.919 25 S HN 0.351 nan 8.310 nan 0.000 0.515 26 S N 3.282 119.074 115.700 0.154 0.000 2.404 26 S HA 0.525 4.957 4.470 -0.064 0.000 0.309 26 S C -0.843 173.865 174.600 0.179 0.000 1.076 26 S CA -0.690 57.581 58.200 0.119 0.000 1.095 26 S CB -0.479 62.757 63.200 0.061 0.000 0.972 26 S HN 0.612 nan 8.310 nan 0.000 0.484 27 Y N 1.410 121.709 120.300 -0.002 0.000 2.581 27 Y HA 0.785 5.286 4.550 -0.081 0.000 0.345 27 Y C -0.909 174.992 175.900 0.001 0.000 1.036 27 Y CA -1.230 56.871 58.100 0.002 0.000 1.042 27 Y CB 0.902 39.356 38.460 -0.010 0.000 1.289 27 Y HN 0.659 nan 8.280 nan 0.000 0.471 28 E N 1.333 121.527 120.200 -0.011 0.000 2.312 28 E HA 0.561 4.872 4.350 -0.064 0.000 0.267 28 E C -1.627 175.007 176.600 0.055 0.000 0.894 28 E CA -0.954 55.385 56.400 -0.101 0.000 0.773 28 E CB 2.642 32.310 29.700 -0.053 0.000 1.241 28 E HN 0.819 nan 8.360 nan 0.000 0.432 29 E N 1.270 121.484 120.200 0.023 0.000 2.212 29 E HA 0.263 4.575 4.350 -0.064 0.000 0.268 29 E C -1.126 175.445 176.600 -0.048 0.000 0.902 29 E CA -0.945 55.483 56.400 0.046 0.000 0.779 29 E CB 2.243 31.997 29.700 0.089 0.000 1.172 29 E HN 0.315 nan 8.360 nan 0.000 0.409 30 K N 2.948 123.276 120.400 -0.120 0.000 2.334 30 K HA 0.249 4.530 4.320 -0.064 0.000 0.265 30 K C -0.613 175.762 176.600 -0.376 0.000 1.039 30 K CA -0.406 55.713 56.287 -0.280 0.000 0.920 30 K CB 0.582 32.898 32.500 -0.308 0.000 1.160 30 K HN 0.310 nan 8.250 nan 0.000 0.451 31 R N 4.023 124.361 120.500 -0.270 0.000 2.287 31 R HA 0.156 4.458 4.340 -0.064 0.000 0.327 31 R C -0.869 175.332 176.300 -0.164 0.000 1.109 31 R CA -0.562 55.449 56.100 -0.148 0.000 1.013 31 R CB 0.388 30.677 30.300 -0.019 0.000 1.126 31 R HN 0.503 nan 8.270 nan 0.000 0.503 32 Y N 0.981 121.213 120.300 -0.115 0.000 2.411 32 Y HA 0.206 4.718 4.550 -0.064 0.000 0.333 32 Y C 0.904 176.920 175.900 0.192 0.000 1.186 32 Y CA -0.157 57.916 58.100 -0.046 0.000 1.381 32 Y CB 0.902 39.131 38.460 -0.385 0.000 1.273 32 Y HN 0.505 nan 8.280 nan 0.000 0.546 33 A N 4.547 127.606 122.820 0.398 0.000 2.324 33 A HA 0.655 4.937 4.320 -0.064 0.000 0.330 33 A C -0.641 177.181 177.584 0.396 0.000 1.165 33 A CA -0.899 51.339 52.037 0.335 0.000 0.813 33 A CB 0.797 19.912 19.000 0.191 0.000 1.197 33 A HN 0.860 nan 8.150 nan 0.000 0.484 34 M N 2.969 122.699 119.600 0.217 0.000 2.209 34 M HA 0.542 4.983 4.480 -0.064 0.000 0.355 34 M C 0.629 176.994 176.300 0.108 0.000 1.171 34 M CA -0.056 55.283 55.300 0.064 0.000 1.069 34 M CB 0.974 33.407 32.600 -0.278 0.000 1.622 34 M HN 0.813 nan 8.290 nan 0.000 0.459 35 G N 2.930 111.813 108.800 0.138 0.000 2.684 35 G HA2 0.203 4.125 3.960 -0.064 0.000 0.255 35 G HA3 0.203 4.125 3.960 -0.064 0.000 0.255 35 G C -0.772 174.242 174.900 0.190 0.000 1.219 35 G CA -0.686 44.490 45.100 0.127 0.000 0.901 35 G HN 0.817 nan 8.290 nan 0.000 0.548 36 D N -0.292 120.185 120.400 0.127 0.000 2.340 36 D HA 0.461 5.062 4.640 -0.064 0.000 0.251 36 D C 0.669 176.855 176.300 -0.190 0.000 1.080 36 D CA -0.265 53.820 54.000 0.143 0.000 0.971 36 D CB 1.075 41.937 40.800 0.104 0.000 1.137 36 D HN 0.563 nan 8.370 nan 0.000 0.475 37 A N 1.298 123.812 122.820 -0.509 0.000 2.613 37 A HA 0.118 4.399 4.320 -0.064 0.000 0.230 37 A C -1.042 176.305 177.584 -0.394 0.000 1.051 37 A CA -0.409 51.092 52.037 -0.893 0.000 0.754 37 A CB -0.297 18.369 19.000 -0.557 0.000 0.979 37 A HN 0.616 nan 8.150 nan 0.000 0.510 38 P HA 0.030 nan 4.420 nan 0.000 0.245 38 P C -0.098 176.943 177.300 -0.431 0.000 1.203 38 P CA 0.977 63.828 63.100 -0.416 0.000 0.792 38 P CB 0.173 31.753 31.700 -0.199 0.000 0.997 39 D N -2.159 118.056 120.400 -0.308 0.000 2.360 39 D HA -0.075 4.526 4.640 -0.064 0.000 0.210 39 D C -0.047 176.224 176.300 -0.047 0.000 1.047 39 D CA -0.590 53.325 54.000 -0.141 0.000 0.854 39 D CB -1.300 39.465 40.800 -0.057 0.000 0.936 39 D HN -0.052 nan 8.370 nan 0.000 0.514 40 Y N 1.246 121.538 120.300 -0.014 0.000 2.995 40 Y HA -0.244 4.268 4.550 -0.064 0.000 0.201 40 Y C 0.209 176.099 175.900 -0.016 0.000 1.337 40 Y CA -0.265 57.816 58.100 -0.032 0.000 0.814 40 Y CB -2.321 36.101 38.460 -0.064 0.000 1.271 40 Y HN 0.101 nan 8.280 nan 0.000 0.390 41 D N 1.464 121.942 120.400 0.129 0.000 2.487 41 D HA 0.071 4.673 4.640 -0.064 0.000 0.243 41 D C 0.906 177.302 176.300 0.159 0.000 1.154 41 D CA 0.242 54.313 54.000 0.120 0.000 0.876 41 D CB 0.670 41.530 40.800 0.099 0.000 1.161 41 D HN 0.449 nan 8.370 nan 0.000 0.478 42 R N 2.085 122.697 120.500 0.187 0.000 2.472 42 R HA 0.040 4.341 4.340 -0.064 0.000 0.279 42 R C 1.930 178.427 176.300 0.329 0.000 0.953 42 R CA 0.322 56.620 56.100 0.329 0.000 1.088 42 R CB 0.155 30.671 30.300 0.360 0.000 1.197 42 R HN 0.542 nan 8.270 nan 0.000 0.536 43 S N 0.939 116.763 115.700 0.206 0.000 2.407 43 S HA -0.309 4.123 4.470 -0.064 0.000 0.235 43 S C 1.927 176.621 174.600 0.158 0.000 1.036 43 S CA 1.277 59.562 58.200 0.143 0.000 1.013 43 S CB -0.090 63.173 63.200 0.104 0.000 0.820 43 S HN 0.360 nan 8.310 nan 0.000 0.476 44 Q N -0.384 119.561 119.800 0.241 0.000 2.135 44 Q HA -0.137 4.165 4.340 -0.064 0.000 0.204 44 Q C 1.913 178.103 176.000 0.317 0.000 0.981 44 Q CA 1.808 57.788 55.803 0.296 0.000 0.856 44 Q CB -0.236 28.725 28.738 0.372 0.000 0.902 44 Q HN 0.927 nan 8.270 nan 0.000 0.425 45 W N 0.064 121.333 121.300 -0.052 0.000 2.488 45 W HA -0.079 4.543 4.660 -0.063 0.000 0.304 45 W C 1.306 177.687 176.519 -0.231 0.000 1.175 45 W CA 0.369 57.422 57.345 -0.488 0.000 1.365 45 W CB -0.178 28.743 29.460 -0.898 0.000 1.131 45 W HN 0.090 nan 8.180 nan 0.000 0.520 46 L N 1.761 122.783 121.223 -0.334 0.000 2.127 46 L HA -0.292 4.009 4.340 -0.064 0.000 0.211 46 L C 2.102 178.795 176.870 -0.296 0.000 1.089 46 L CA 1.338 55.922 54.840 -0.427 0.000 0.757 46 L CB -1.050 40.941 42.059 -0.113 0.000 0.899 46 L HN 0.046 nan 8.230 nan 0.000 0.434 47 N N 0.616 119.231 118.700 -0.142 0.000 2.364 47 N HA -0.179 4.522 4.740 -0.064 0.000 0.183 47 N C 1.278 176.712 175.510 -0.127 0.000 1.022 47 N CA 1.363 54.365 53.050 -0.080 0.000 0.883 47 N CB -0.042 38.444 38.487 -0.002 0.000 0.965 47 N HN 0.649 nan 8.380 nan 0.000 0.438 48 E N -0.609 119.452 120.200 -0.231 0.000 2.630 48 E HA 0.123 4.434 4.350 -0.064 0.000 0.218 48 E C 1.316 177.611 176.600 -0.508 0.000 0.977 48 E CA -0.236 56.029 56.400 -0.224 0.000 1.038 48 E CB 0.218 29.891 29.700 -0.044 0.000 1.051 48 E HN 0.058 nan 8.360 nan 0.000 0.487 49 K N 1.113 120.925 120.400 -0.980 0.000 2.059 49 K HA -0.152 4.129 4.320 -0.064 0.000 0.212 49 K C 0.546 176.487 176.600 -1.099 0.000 1.050 49 K CA 1.726 57.070 56.287 -1.573 0.000 0.927 49 K CB -0.141 31.236 32.500 -1.871 0.000 0.714 49 K HN 0.156 nan 8.250 nan 0.000 0.447 50 F N 0.413 120.154 119.950 -0.348 0.000 2.660 50 F HA 0.181 4.670 4.527 -0.063 0.000 0.302 50 F C 1.045 176.746 175.800 -0.164 0.000 1.103 50 F CA -0.015 57.859 58.000 -0.211 0.000 1.340 50 F CB 0.682 39.583 39.000 -0.165 0.000 1.048 50 F HN -0.133 nan 8.300 nan 0.000 0.551 51 K N 0.040 120.388 120.400 -0.086 0.000 2.374 51 K HA 0.330 4.612 4.320 -0.064 0.000 0.202 51 K C 1.282 177.834 176.600 -0.080 0.000 1.040 51 K CA 0.251 56.505 56.287 -0.055 0.000 1.085 51 K CB 0.564 33.034 32.500 -0.051 0.000 0.873 51 K HN 0.389 nan 8.250 nan 0.000 0.539 52 L N -0.069 121.073 121.223 -0.134 0.000 2.567 52 L HA 0.150 4.451 4.340 -0.064 0.000 0.225 52 L C 0.942 177.738 176.870 -0.123 0.000 1.119 52 L CA 0.434 55.182 54.840 -0.152 0.000 0.871 52 L CB -0.148 41.748 42.059 -0.272 0.000 1.036 52 L HN 0.322 nan 8.230 nan 0.000 0.459 53 G N 1.054 109.800 108.800 -0.089 0.000 2.160 53 G HA2 -0.265 3.656 3.960 -0.064 0.000 0.244 53 G HA3 -0.265 3.656 3.960 -0.064 0.000 0.244 53 G C 0.091 174.946 174.900 -0.076 0.000 1.022 53 G CA -0.151 44.909 45.100 -0.066 0.000 0.741 53 G HN 0.218 nan 8.290 nan 0.000 0.508 54 L N 0.104 121.274 121.223 -0.089 0.000 2.395 54 L HA 0.347 4.649 4.340 -0.064 0.000 0.269 54 L C 1.389 178.224 176.870 -0.059 0.000 1.133 54 L CA -0.843 53.959 54.840 -0.062 0.000 0.812 54 L CB 0.567 42.592 42.059 -0.056 0.000 1.125 54 L HN 0.017 nan 8.230 nan 0.000 0.452 55 D N 1.643 122.004 120.400 -0.065 0.000 2.117 55 D HA -0.083 4.519 4.640 -0.064 0.000 0.198 55 D C -0.044 176.003 176.300 -0.422 0.000 0.982 55 D CA 1.914 55.767 54.000 -0.246 0.000 0.828 55 D CB 0.160 40.830 40.800 -0.218 0.000 0.967 55 D HN 0.233 nan 8.370 nan 0.000 0.464 56 F N 0.605 120.585 119.950 0.051 0.000 2.676 56 F HA 0.315 4.803 4.527 -0.066 0.000 0.371 56 F C -2.335 173.510 175.800 0.074 0.000 1.141 56 F CA -2.184 55.862 58.000 0.077 0.000 1.133 56 F CB 1.808 40.847 39.000 0.066 0.000 1.376 56 F HN -0.359 nan 8.300 nan 0.000 0.491 57 P HA 0.092 nan 4.420 nan 0.000 0.264 57 P C -0.337 177.103 177.300 0.233 0.000 1.193 57 P CA 0.480 63.635 63.100 0.092 0.000 0.763 57 P CB 0.548 32.069 31.700 -0.298 0.000 0.810 58 N N 2.024 120.923 118.700 0.332 0.000 3.261 58 N HA 0.398 5.100 4.740 -0.064 0.000 0.248 58 N C -1.983 173.553 175.510 0.042 0.000 1.498 58 N CA -0.486 52.719 53.050 0.258 0.000 0.884 58 N CB 0.853 39.449 38.487 0.182 0.000 1.428 58 N HN 0.075 nan 8.380 nan 0.000 0.517 59 L N 1.966 123.084 121.223 -0.175 0.000 2.362 59 L HA 0.586 4.888 4.340 -0.064 0.000 0.275 59 L C -2.041 174.928 176.870 0.164 0.000 0.998 59 L CA -1.512 53.170 54.840 -0.262 0.000 0.820 59 L CB 2.307 43.858 42.059 -0.847 0.000 1.270 59 L HN 0.428 nan 8.230 nan 0.000 0.415 60 P HA 0.218 nan 4.420 nan 0.000 0.276 60 P C -1.730 175.590 177.300 0.035 0.000 1.252 60 P CA -0.190 62.947 63.100 0.063 0.000 0.802 60 P CB 0.933 32.580 31.700 -0.087 0.000 1.035 61 Y N -0.347 119.945 120.300 -0.013 0.000 2.576 61 Y HA 0.781 5.292 4.550 -0.065 0.000 0.346 61 Y C -1.507 174.396 175.900 0.004 0.000 1.018 61 Y CA -1.742 56.359 58.100 0.001 0.000 1.050 61 Y CB 1.152 39.630 38.460 0.029 0.000 1.280 61 Y HN 0.253 nan 8.280 nan 0.000 0.474 62 L N 3.202 124.570 121.223 0.241 0.000 2.408 62 L HA 0.697 4.998 4.340 -0.064 0.000 0.268 62 L C -1.657 175.315 176.870 0.171 0.000 0.986 62 L CA -0.865 54.064 54.840 0.147 0.000 0.820 62 L CB 1.782 43.863 42.059 0.036 0.000 1.303 62 L HN 0.758 nan 8.230 nan 0.000 0.411 63 I N 3.719 124.401 120.570 0.188 0.000 2.378 63 I HA 0.373 4.504 4.170 -0.064 0.000 0.291 63 I C -1.037 175.126 176.117 0.077 0.000 0.992 63 I CA -0.408 60.955 61.300 0.105 0.000 1.154 63 I CB 1.742 39.819 38.000 0.128 0.000 1.315 63 I HN 0.546 nan 8.210 nan 0.000 0.448 64 D N 5.549 125.969 120.400 0.034 0.000 2.400 64 D HA 0.464 5.065 4.640 -0.064 0.000 0.272 64 D C 0.457 176.790 176.300 0.055 0.000 1.220 64 D CA 0.496 54.539 54.000 0.072 0.000 0.897 64 D CB 0.729 41.614 40.800 0.142 0.000 1.134 64 D HN 0.841 nan 8.370 nan 0.000 0.507 65 G N 2.152 110.983 108.800 0.052 0.000 2.523 65 G HA2 -0.332 3.590 3.960 -0.064 0.000 0.271 65 G HA3 -0.332 3.590 3.960 -0.064 0.000 0.271 65 G C 1.131 176.042 174.900 0.019 0.000 1.146 65 G CA 0.521 45.644 45.100 0.038 0.000 0.961 65 G HN 0.891 nan 8.290 nan 0.000 0.549 66 S N 0.276 115.983 115.700 0.012 0.000 2.496 66 S HA 0.258 4.690 4.470 -0.064 0.000 0.224 66 S C 1.167 175.753 174.600 -0.023 0.000 0.996 66 S CA 1.048 59.246 58.200 -0.003 0.000 0.927 66 S CB 0.171 63.371 63.200 0.000 0.000 0.774 66 S HN 0.701 nan 8.310 nan 0.000 0.524 67 R N 1.824 122.300 120.500 -0.039 0.000 2.442 67 R HA 0.390 4.691 4.340 -0.064 0.000 0.291 67 R C -0.637 175.596 176.300 -0.112 0.000 1.069 67 R CA 0.370 56.406 56.100 -0.107 0.000 1.022 67 R CB 0.446 30.625 30.300 -0.202 0.000 0.976 67 R HN 0.258 nan 8.270 nan 0.000 0.443 68 K N 3.989 124.327 120.400 -0.104 0.000 2.502 68 K HA 0.409 4.691 4.320 -0.064 0.000 0.254 68 K C -0.933 175.629 176.600 -0.064 0.000 0.947 68 K CA -0.303 55.944 56.287 -0.067 0.000 0.834 68 K CB 1.535 34.004 32.500 -0.052 0.000 1.112 68 K HN 0.393 nan 8.250 nan 0.000 0.427 69 I N 2.065 122.604 120.570 -0.051 0.000 2.509 69 I HA 0.369 4.500 4.170 -0.064 0.000 0.293 69 I C 0.287 176.441 176.117 0.061 0.000 1.020 69 I CA -0.693 60.585 61.300 -0.036 0.000 1.088 69 I CB 2.248 40.157 38.000 -0.151 0.000 1.267 69 I HN 0.628 nan 8.210 nan 0.000 0.430 70 T N 1.157 115.763 114.554 0.085 0.000 2.883 70 T HA 0.593 4.905 4.350 -0.064 0.000 0.284 70 T C -0.946 173.792 174.700 0.064 0.000 1.041 70 T CA -0.699 61.471 62.100 0.115 0.000 1.007 70 T CB 1.827 70.796 68.868 0.168 0.000 1.220 70 T HN 0.499 nan 8.240 nan 0.000 0.552 71 Q N 0.316 120.149 119.800 0.055 0.000 2.344 71 Q HA -0.119 4.183 4.340 -0.064 0.000 0.269 71 Q C 1.175 177.179 176.000 0.008 0.000 1.142 71 Q CA 0.682 56.497 55.803 0.021 0.000 0.604 71 Q CB -1.732 27.003 28.738 -0.005 0.000 0.724 71 Q HN 1.225 nan 8.270 nan 0.000 0.319 72 S N 1.029 116.728 115.700 -0.001 0.000 2.387 72 S HA -0.229 4.203 4.470 -0.064 0.000 0.230 72 S C 1.241 175.835 174.600 -0.009 0.000 1.035 72 S CA 1.590 59.776 58.200 -0.025 0.000 1.014 72 S CB 0.043 63.212 63.200 -0.051 0.000 0.836 72 S HN 0.601 nan 8.310 nan 0.000 0.466 73 N N 2.443 121.147 118.700 0.006 0.000 2.188 73 N HA 0.120 4.821 4.740 -0.064 0.000 0.184 73 N C 1.963 177.464 175.510 -0.016 0.000 1.018 73 N CA 1.407 54.469 53.050 0.020 0.000 0.858 73 N CB -0.899 37.609 38.487 0.036 0.000 0.989 73 N HN 0.631 nan 8.380 nan 0.000 0.426 74 A N 0.928 123.740 122.820 -0.012 0.000 1.930 74 A HA -0.019 4.263 4.320 -0.064 0.000 0.217 74 A C 2.304 179.888 177.584 -0.000 0.000 1.175 74 A CA 0.717 52.746 52.037 -0.014 0.000 0.627 74 A CB -0.522 18.475 19.000 -0.004 0.000 0.815 74 A HN 0.193 nan 8.150 nan 0.000 0.443 75 I N -0.640 119.929 120.570 -0.001 0.000 2.179 75 I HA -0.282 3.850 4.170 -0.064 0.000 0.242 75 I C 2.651 178.774 176.117 0.009 0.000 1.088 75 I CA 1.153 62.469 61.300 0.025 0.000 1.357 75 I CB -0.333 37.663 38.000 -0.007 0.000 1.051 75 I HN 0.256 nan 8.210 nan 0.000 0.409 76 M N 0.337 119.906 119.600 -0.053 0.000 2.073 76 M HA -0.233 4.208 4.480 -0.064 0.000 0.258 76 M C 2.444 178.554 176.300 -0.316 0.000 1.070 76 M CA 1.943 57.167 55.300 -0.126 0.000 1.103 76 M CB -1.347 31.245 32.600 -0.013 0.000 1.321 76 M HN 0.217 nan 8.290 nan 0.000 0.405 77 R N -1.403 118.864 120.500 -0.388 0.000 2.115 77 R HA -0.181 4.120 4.340 -0.064 0.000 0.230 77 R C 2.211 178.358 176.300 -0.254 0.000 1.111 77 R CA 1.326 57.125 56.100 -0.502 0.000 0.976 77 R CB -0.644 29.461 30.300 -0.325 0.000 0.870 77 R HN 0.362 nan 8.270 nan 0.000 0.445 78 Y N 1.730 121.905 120.300 -0.208 0.000 2.114 78 Y HA -0.181 4.337 4.550 -0.055 0.000 0.284 78 Y C 1.873 177.691 175.900 -0.136 0.000 1.143 78 Y CA 1.447 59.463 58.100 -0.141 0.000 1.135 78 Y CB -0.351 38.054 38.460 -0.092 0.000 0.980 78 Y HN -0.085 nan 8.280 nan 0.000 0.499 79 L N -0.213 120.860 121.223 -0.251 0.000 2.083 79 L HA -0.198 4.103 4.340 -0.064 0.000 0.209 79 L C 2.798 179.552 176.870 -0.194 0.000 1.083 79 L CA 1.098 55.796 54.840 -0.237 0.000 0.752 79 L CB -1.067 40.937 42.059 -0.092 0.000 0.899 79 L HN 0.354 nan 8.230 nan 0.000 0.433 80 A N 0.298 122.973 122.820 -0.241 0.000 1.877 80 A HA -0.208 4.074 4.320 -0.064 0.000 0.216 80 A C 2.410 179.866 177.584 -0.214 0.000 1.186 80 A CA 1.529 53.456 52.037 -0.184 0.000 0.620 80 A CB -0.471 18.318 19.000 -0.351 0.000 0.822 80 A HN 0.317 nan 8.150 nan 0.000 0.443 81 R N -0.613 119.705 120.500 -0.304 0.000 2.081 81 R HA -0.123 4.178 4.340 -0.064 0.000 0.235 81 R C 2.359 178.375 176.300 -0.474 0.000 1.131 81 R CA 1.562 57.450 56.100 -0.353 0.000 0.960 81 R CB -0.301 29.830 30.300 -0.281 0.000 0.856 81 R HN 0.610 nan 8.270 nan 0.000 0.436 82 K N 0.123 120.222 120.400 -0.502 0.000 2.103 82 K HA -0.152 4.129 4.320 -0.064 0.000 0.207 82 K C 1.039 177.298 176.600 -0.568 0.000 1.048 82 K CA 1.361 57.301 56.287 -0.578 0.000 0.930 82 K CB 0.116 32.170 32.500 -0.743 0.000 0.716 82 K HN 0.350 nan 8.250 nan 0.000 0.444 83 H N -1.307 117.664 119.070 -0.165 0.000 2.528 83 H HA 0.078 4.582 4.556 -0.086 0.000 0.282 83 H C -0.621 174.778 175.328 0.118 0.000 1.097 83 H CA -0.008 56.044 56.048 0.006 0.000 1.121 83 H CB 0.342 30.091 29.762 -0.022 0.000 1.590 83 H HN 0.334 nan 8.280 nan 0.000 0.553 84 H N 0.141 119.211 119.070 -0.000 0.000 2.756 84 H HA -0.132 4.378 4.556 -0.077 0.000 0.315 84 H C 0.144 175.510 175.328 0.064 0.000 1.210 84 H CA 0.371 56.431 56.048 0.020 0.000 1.150 84 H CB -1.940 27.832 29.762 0.017 0.000 1.463 84 H HN 0.352 nan 8.280 nan 0.000 0.427 85 L N -0.706 120.580 121.223 0.104 0.000 3.154 85 L HA 0.272 4.573 4.340 -0.064 0.000 0.266 85 L C 0.204 177.192 176.870 0.196 0.000 1.300 85 L CA -0.165 54.762 54.840 0.145 0.000 1.028 85 L CB 0.477 42.616 42.059 0.132 0.000 1.412 85 L HN 0.334 nan 8.230 nan 0.000 0.564 86 C N -0.320 119.069 119.300 0.148 0.000 2.345 86 C HA 0.705 5.126 4.460 -0.064 0.000 0.370 86 C C 1.318 176.401 174.990 0.155 0.000 1.209 86 C CA -0.742 58.392 59.018 0.193 0.000 2.133 86 C CB 1.317 29.108 27.740 0.086 0.000 2.293 86 C HN 0.557 nan 8.230 nan 0.000 0.544 87 G N 0.555 109.450 108.800 0.158 0.000 2.491 87 G HA2 0.282 4.203 3.960 -0.064 0.000 0.242 87 G HA3 0.282 4.203 3.960 -0.064 0.000 0.242 87 G C 0.380 175.338 174.900 0.097 0.000 1.266 87 G CA -0.017 45.154 45.100 0.118 0.000 0.844 87 G HN 0.892 nan 8.290 nan 0.000 0.571 88 E N -0.230 120.021 120.200 0.085 0.000 2.364 88 E HA 0.023 4.334 4.350 -0.064 0.000 0.196 88 E C 1.266 177.902 176.600 0.061 0.000 0.990 88 E CA 0.765 57.209 56.400 0.074 0.000 0.886 88 E CB 0.436 30.179 29.700 0.071 0.000 0.866 88 E HN 0.600 nan 8.360 nan 0.000 0.493 89 T N -1.890 112.700 114.554 0.060 0.000 2.926 89 T HA 0.268 4.580 4.350 -0.064 0.000 0.289 89 T C 0.818 175.550 174.700 0.053 0.000 1.054 89 T CA -0.730 61.400 62.100 0.050 0.000 1.015 89 T CB 2.381 71.275 68.868 0.044 0.000 1.167 89 T HN -0.245 nan 8.240 nan 0.000 0.526 90 E N 0.386 120.613 120.200 0.045 0.000 2.085 90 E HA -0.194 4.118 4.350 -0.064 0.000 0.194 90 E C 1.892 178.523 176.600 0.052 0.000 0.994 90 E CA 2.065 58.492 56.400 0.046 0.000 0.801 90 E CB -0.237 29.485 29.700 0.037 0.000 0.743 90 E HN 0.832 nan 8.360 nan 0.000 0.453 91 E N -0.049 120.179 120.200 0.047 0.000 2.110 91 E HA -0.229 4.083 4.350 -0.064 0.000 0.193 91 E C 1.819 178.457 176.600 0.064 0.000 0.988 91 E CA 1.279 57.708 56.400 0.049 0.000 0.804 91 E CB -0.049 29.671 29.700 0.032 0.000 0.745 91 E HN 0.381 nan 8.360 nan 0.000 0.458 92 E N 0.023 120.263 120.200 0.066 0.000 2.107 92 E HA -0.122 4.190 4.350 -0.064 0.000 0.191 92 E C 2.299 178.958 176.600 0.098 0.000 0.982 92 E CA 0.600 57.050 56.400 0.083 0.000 0.809 92 E CB 0.053 29.802 29.700 0.082 0.000 0.756 92 E HN 0.182 nan 8.360 nan 0.000 0.459 93 R N 0.429 120.984 120.500 0.091 0.000 2.073 93 R HA -0.125 4.176 4.340 -0.064 0.000 0.234 93 R C 2.395 178.753 176.300 0.098 0.000 1.134 93 R CA 1.195 57.354 56.100 0.098 0.000 0.952 93 R CB -0.370 29.979 30.300 0.082 0.000 0.850 93 R HN 0.199 nan 8.270 nan 0.000 0.433 94 I N 0.490 121.114 120.570 0.090 0.000 2.179 94 I HA -0.294 3.838 4.170 -0.064 0.000 0.242 94 I C 2.530 178.723 176.117 0.126 0.000 1.088 94 I CA 1.440 62.794 61.300 0.091 0.000 1.357 94 I CB -0.269 37.779 38.000 0.080 0.000 1.051 94 I HN 0.131 nan 8.210 nan 0.000 0.409 95 R N 0.745 121.349 120.500 0.175 0.000 2.083 95 R HA -0.173 4.128 4.340 -0.064 0.000 0.237 95 R C 2.461 178.901 176.300 0.233 0.000 1.137 95 R CA 1.607 57.899 56.100 0.319 0.000 0.951 95 R CB -0.605 29.876 30.300 0.302 0.000 0.851 95 R HN 0.396 nan 8.270 nan 0.000 0.434 96 A N 1.663 124.569 122.820 0.143 0.000 1.877 96 A HA -0.208 4.073 4.320 -0.064 0.000 0.216 96 A C 1.599 179.210 177.584 0.044 0.000 1.186 96 A CA 1.861 53.926 52.037 0.047 0.000 0.620 96 A CB -0.477 18.543 19.000 0.033 0.000 0.822 96 A HN 0.187 nan 8.150 nan 0.000 0.443 97 D N 0.190 120.639 120.400 0.081 0.000 2.116 97 D HA -0.175 4.426 4.640 -0.064 0.000 0.193 97 D C 1.844 178.156 176.300 0.020 0.000 0.998 97 D CA 1.515 55.556 54.000 0.068 0.000 0.836 97 D CB -0.433 40.406 40.800 0.066 0.000 0.951 97 D HN 0.548 nan 8.370 nan 0.000 0.449 98 I N 0.323 120.890 120.570 -0.004 0.000 2.202 98 I HA -0.216 3.915 4.170 -0.064 0.000 0.242 98 I C 2.480 178.512 176.117 -0.140 0.000 1.091 98 I CA 0.594 61.842 61.300 -0.087 0.000 1.368 98 I CB -0.190 37.728 38.000 -0.136 0.000 1.058 98 I HN -0.107 nan 8.210 nan 0.000 0.410 99 V N 0.912 120.748 119.914 -0.131 0.000 2.343 99 V HA -0.302 3.779 4.120 -0.064 0.000 0.247 99 V C 2.527 178.564 176.094 -0.095 0.000 1.051 99 V CA 2.181 64.391 62.300 -0.150 0.000 1.036 99 V CB -0.687 31.080 31.823 -0.092 0.000 0.654 99 V HN 0.526 nan 8.190 nan 0.000 0.451 100 E N 0.444 120.612 120.200 -0.054 0.000 2.049 100 E HA -0.286 4.026 4.350 -0.064 0.000 0.198 100 E C 2.038 178.640 176.600 0.004 0.000 1.007 100 E CA 1.882 58.283 56.400 0.001 0.000 0.809 100 E CB -0.202 29.556 29.700 0.098 0.000 0.749 100 E HN 0.637 nan 8.360 nan 0.000 0.450 101 N N 0.179 118.874 118.700 -0.009 0.000 2.188 101 N HA -0.175 4.526 4.740 -0.064 0.000 0.184 101 N C 1.968 177.458 175.510 -0.033 0.000 1.018 101 N CA 1.190 54.231 53.050 -0.014 0.000 0.858 101 N CB -0.241 38.233 38.487 -0.021 0.000 0.989 101 N HN 0.225 nan 8.380 nan 0.000 0.426 102 Q N 1.422 121.178 119.800 -0.074 0.000 2.050 102 Q HA -0.040 4.261 4.340 -0.064 0.000 0.202 102 Q C 1.993 177.987 176.000 -0.009 0.000 0.980 102 Q CA 1.160 56.906 55.803 -0.095 0.000 0.840 102 Q CB -0.333 28.273 28.738 -0.220 0.000 0.898 102 Q HN 0.053 nan 8.270 nan 0.000 0.424 103 V N 0.544 120.468 119.914 0.018 0.000 2.282 103 V HA -0.327 3.754 4.120 -0.064 0.000 0.249 103 V C 2.352 178.479 176.094 0.055 0.000 1.057 103 V CA 2.078 64.407 62.300 0.047 0.000 1.032 103 V CB -0.672 31.141 31.823 -0.016 0.000 0.645 103 V HN 0.501 nan 8.190 nan 0.000 0.447 104 M N 0.339 119.961 119.600 0.037 0.000 2.108 104 M HA -0.182 4.260 4.480 -0.064 0.000 0.261 104 M C 1.653 177.987 176.300 0.057 0.000 1.066 104 M CA 1.923 57.251 55.300 0.046 0.000 1.107 104 M CB -0.741 31.878 32.600 0.033 0.000 1.356 104 M HN 0.303 nan 8.290 nan 0.000 0.406 105 D N -0.079 120.344 120.400 0.039 0.000 2.104 105 D HA -0.148 4.454 4.640 -0.064 0.000 0.194 105 D C 1.633 177.986 176.300 0.088 0.000 0.994 105 D CA 1.699 55.725 54.000 0.042 0.000 0.830 105 D CB -0.567 40.235 40.800 0.003 0.000 0.959 105 D HN 0.594 nan 8.370 nan 0.000 0.452 106 N N -0.111 118.655 118.700 0.110 0.000 2.244 106 N HA -0.074 4.628 4.740 -0.064 0.000 0.183 106 N C 1.826 177.519 175.510 0.305 0.000 1.016 106 N CA 0.271 53.444 53.050 0.204 0.000 0.866 106 N CB 0.193 38.772 38.487 0.154 0.000 0.980 106 N HN 0.049 nan 8.380 nan 0.000 0.430 107 R N 0.570 121.194 120.500 0.207 0.000 2.066 107 R HA -0.025 4.276 4.340 -0.064 0.000 0.232 107 R C 1.774 178.175 176.300 0.168 0.000 1.131 107 R CA 1.210 57.423 56.100 0.189 0.000 0.955 107 R CB 0.031 30.407 30.300 0.125 0.000 0.851 107 R HN 0.157 nan 8.270 nan 0.000 0.432 108 M N 0.512 120.190 119.600 0.130 0.000 2.159 108 M HA -0.172 4.269 4.480 -0.064 0.000 0.263 108 M C 2.021 178.387 176.300 0.111 0.000 1.063 108 M CA 1.634 56.996 55.300 0.103 0.000 1.110 108 M CB -1.006 31.638 32.600 0.073 0.000 1.374 108 M HN 0.194 nan 8.290 nan 0.000 0.411 109 Q N -0.073 119.820 119.800 0.156 0.000 2.050 109 Q HA -0.160 4.141 4.340 -0.064 0.000 0.202 109 Q C 2.158 178.236 176.000 0.131 0.000 0.980 109 Q CA 1.234 57.165 55.803 0.213 0.000 0.840 109 Q CB -0.289 28.650 28.738 0.334 0.000 0.898 109 Q HN 0.335 nan 8.270 nan 0.000 0.424 110 L N 0.448 121.724 121.223 0.087 0.000 2.027 110 L HA -0.146 4.156 4.340 -0.064 0.000 0.206 110 L C 1.901 178.675 176.870 -0.161 0.000 1.074 110 L CA 1.549 56.255 54.840 -0.224 0.000 0.745 110 L CB -0.307 41.618 42.059 -0.223 0.000 0.898 110 L HN 0.206 nan 8.230 nan 0.000 0.433 111 I N -1.210 119.407 120.570 0.078 0.000 2.127 111 I HA -0.367 3.764 4.170 -0.064 0.000 0.241 111 I C 2.538 178.693 176.117 0.062 0.000 1.075 111 I CA 1.754 63.153 61.300 0.165 0.000 1.334 111 I CB -0.526 37.614 38.000 0.234 0.000 1.040 111 I HN 0.253 nan 8.210 nan 0.000 0.405 112 M N -0.097 119.522 119.600 0.030 0.000 2.267 112 M HA -0.207 4.234 4.480 -0.064 0.000 0.263 112 M C 2.360 178.656 176.300 -0.007 0.000 1.063 112 M CA 1.685 57.001 55.300 0.026 0.000 1.090 112 M CB -0.315 32.307 32.600 0.038 0.000 1.392 112 M HN 0.338 nan 8.290 nan 0.000 0.422 113 L N -0.707 120.439 121.223 -0.128 0.000 2.162 113 L HA -0.071 4.230 4.340 -0.064 0.000 0.205 113 L C 2.193 179.052 176.870 -0.019 0.000 1.086 113 L CA 1.575 56.298 54.840 -0.194 0.000 0.778 113 L CB -0.362 41.279 42.059 -0.698 0.000 0.928 113 L HN 0.224 nan 8.230 nan 0.000 0.446 114 C N -0.992 118.205 119.300 -0.171 0.000 2.468 114 C HA -0.013 4.408 4.460 -0.064 0.000 0.277 114 C C 2.026 176.761 174.990 -0.425 0.000 1.400 114 C CA 0.192 58.987 59.018 -0.373 0.000 1.770 114 C CB -1.143 26.066 27.740 -0.884 0.000 1.905 114 C HN 0.580 nan 8.230 nan 0.000 0.519 115 Y N 0.472 120.634 120.300 -0.230 0.000 2.468 115 Y HA 0.224 4.735 4.550 -0.065 0.000 0.268 115 Y C 0.857 176.719 175.900 -0.064 0.000 1.177 115 Y CA -0.009 58.002 58.100 -0.147 0.000 1.265 115 Y CB -0.469 37.927 38.460 -0.107 0.000 1.103 115 Y HN 0.236 nan 8.280 nan 0.000 0.522 116 N N 0.779 119.524 118.700 0.074 0.000 2.479 116 N HA 0.143 4.844 4.740 -0.064 0.000 0.285 116 N C -2.103 173.456 175.510 0.081 0.000 1.075 116 N CA -2.311 50.787 53.050 0.081 0.000 0.967 116 N CB 1.512 40.045 38.487 0.077 0.000 1.137 116 N HN -0.183 nan 8.380 nan 0.000 0.472 117 P HA -0.007 nan 4.420 nan 0.000 0.221 117 P C -0.195 177.153 177.300 0.081 0.000 1.150 117 P CA 0.986 64.119 63.100 0.055 0.000 0.800 117 P CB 0.305 32.030 31.700 0.042 0.000 0.787 118 D N -2.034 118.412 120.400 0.077 0.000 2.352 118 D HA 0.041 4.643 4.640 -0.064 0.000 0.236 118 D C 1.150 177.490 176.300 0.067 0.000 1.148 118 D CA -0.246 53.790 54.000 0.061 0.000 0.844 118 D CB -0.961 39.859 40.800 0.033 0.000 0.933 118 D HN -0.008 nan 8.370 nan 0.000 0.507 119 F N 1.870 121.800 119.950 -0.033 0.000 2.032 119 F HA -0.310 4.179 4.527 -0.064 0.000 0.297 119 F C 2.034 177.819 175.800 -0.025 0.000 1.125 119 F CA 1.746 59.719 58.000 -0.046 0.000 1.202 119 F CB 0.183 39.147 39.000 -0.060 0.000 0.958 119 F HN -0.066 nan 8.300 nan 0.000 0.491 120 E N 0.373 120.518 120.200 -0.090 0.000 2.118 120 E HA -0.251 4.060 4.350 -0.064 0.000 0.195 120 E C 2.179 178.675 176.600 -0.173 0.000 0.992 120 E CA 1.426 57.728 56.400 -0.164 0.000 0.804 120 E CB -0.418 29.305 29.700 0.038 0.000 0.741 120 E HN 0.428 nan 8.360 nan 0.000 0.458 121 K N 0.453 120.794 120.400 -0.099 0.000 2.026 121 K HA -0.111 4.171 4.320 -0.064 0.000 0.208 121 K C 2.124 178.666 176.600 -0.096 0.000 1.048 121 K CA 1.174 57.420 56.287 -0.069 0.000 0.929 121 K CB 0.165 32.649 32.500 -0.027 0.000 0.713 121 K HN 0.005 nan 8.250 nan 0.000 0.439 122 Q N 0.085 119.803 119.800 -0.137 0.000 2.331 122 Q HA -0.070 4.231 4.340 -0.064 0.000 0.203 122 Q C 1.764 177.684 176.000 -0.134 0.000 0.944 122 Q CA 0.581 56.322 55.803 -0.104 0.000 0.892 122 Q CB 0.068 28.774 28.738 -0.053 0.000 0.983 122 Q HN 0.289 nan 8.270 nan 0.000 0.482 123 K N 1.156 121.364 120.400 -0.320 0.000 2.001 123 K HA -0.207 4.075 4.320 -0.064 0.000 0.223 123 K C -0.762 175.828 176.600 -0.016 0.000 1.055 123 K CA 2.110 58.249 56.287 -0.246 0.000 0.965 123 K CB -0.922 31.301 32.500 -0.461 0.000 0.730 123 K HN 0.049 nan 8.250 nan 0.000 0.449 124 P HA -0.246 nan 4.420 nan 0.000 0.221 124 P C 0.810 178.125 177.300 0.026 0.000 1.160 124 P CA 1.906 64.999 63.100 -0.012 0.000 0.933 124 P CB -0.215 31.467 31.700 -0.031 0.000 0.793 125 E N -1.216 119.002 120.200 0.029 0.000 2.106 125 E HA -0.137 4.174 4.350 -0.064 0.000 0.192 125 E C 2.121 178.746 176.600 0.042 0.000 0.984 125 E CA 0.684 57.101 56.400 0.029 0.000 0.806 125 E CB -1.090 28.625 29.700 0.024 0.000 0.750 125 E HN 0.318 nan 8.360 nan 0.000 0.458 126 F N 1.707 121.639 119.950 -0.031 0.000 2.171 126 F HA -0.117 4.371 4.527 -0.065 0.000 0.300 126 F C 2.158 177.976 175.800 0.030 0.000 1.090 126 F CA 1.001 58.989 58.000 -0.020 0.000 1.293 126 F CB -0.098 38.862 39.000 -0.066 0.000 1.013 126 F HN -0.093 nan 8.300 nan 0.000 0.486 127 L N 0.239 121.577 121.223 0.193 0.000 2.191 127 L HA -0.233 4.069 4.340 -0.064 0.000 0.212 127 L C 2.060 178.951 176.870 0.035 0.000 1.103 127 L CA 1.610 56.543 54.840 0.156 0.000 0.769 127 L CB -0.650 41.496 42.059 0.147 0.000 0.908 127 L HN 0.233 nan 8.230 nan 0.000 0.438 128 K N -0.837 119.556 120.400 -0.011 0.000 2.305 128 K HA -0.018 4.263 4.320 -0.064 0.000 0.199 128 K C 1.820 178.377 176.600 -0.071 0.000 1.047 128 K CA 1.267 57.539 56.287 -0.026 0.000 0.976 128 K CB -0.350 32.140 32.500 -0.016 0.000 0.765 128 K HN 0.277 nan 8.250 nan 0.000 0.474 129 T N -0.608 113.850 114.554 -0.160 0.000 3.055 129 T HA 0.077 4.389 4.350 -0.064 0.000 0.265 129 T C 1.879 176.460 174.700 -0.198 0.000 1.111 129 T CA 0.287 62.263 62.100 -0.207 0.000 1.118 129 T CB -0.418 68.249 68.868 -0.336 0.000 0.909 129 T HN 0.087 nan 8.240 nan 0.000 0.501 130 I N 2.036 122.509 120.570 -0.161 0.000 2.163 130 I HA -0.057 4.074 4.170 -0.064 0.000 0.243 130 I C -0.516 175.579 176.117 -0.037 0.000 1.085 130 I CA 1.083 62.338 61.300 -0.075 0.000 1.347 130 I CB -1.302 36.747 38.000 0.082 0.000 1.044 130 I HN 0.189 nan 8.210 nan 0.000 0.408 131 P HA -0.198 nan 4.420 nan 0.000 0.216 131 P C 1.401 178.715 177.300 0.022 0.000 1.154 131 P CA 1.422 64.594 63.100 0.120 0.000 0.865 131 P CB 0.013 31.793 31.700 0.133 0.000 0.789 132 E N -0.479 119.699 120.200 -0.035 0.000 2.107 132 E HA -0.108 4.203 4.350 -0.064 0.000 0.191 132 E C 1.815 178.326 176.600 -0.148 0.000 0.982 132 E CA 1.075 57.432 56.400 -0.072 0.000 0.809 132 E CB -0.502 29.159 29.700 -0.066 0.000 0.756 132 E HN 0.308 nan 8.360 nan 0.000 0.459 133 K N -0.046 120.248 120.400 -0.176 0.000 2.026 133 K HA -0.058 4.223 4.320 -0.064 0.000 0.208 133 K C 2.073 178.548 176.600 -0.208 0.000 1.048 133 K CA 1.245 57.402 56.287 -0.217 0.000 0.929 133 K CB -0.120 32.228 32.500 -0.254 0.000 0.713 133 K HN 0.080 nan 8.250 nan 0.000 0.439 134 M N 1.317 120.757 119.600 -0.267 0.000 2.117 134 M HA -0.165 4.276 4.480 -0.064 0.000 0.262 134 M C 2.144 178.037 176.300 -0.679 0.000 1.065 134 M CA 1.570 56.613 55.300 -0.429 0.000 1.114 134 M CB -0.879 31.362 32.600 -0.599 0.000 1.361 134 M HN 0.114 nan 8.290 nan 0.000 0.408 135 K N 0.775 120.763 120.400 -0.688 0.000 2.074 135 K HA -0.164 4.117 4.320 -0.064 0.000 0.209 135 K C 1.989 178.467 176.600 -0.204 0.000 1.048 135 K CA 1.280 57.322 56.287 -0.409 0.000 0.926 135 K CB -0.147 32.325 32.500 -0.046 0.000 0.713 135 K HN 0.286 nan 8.250 nan 0.000 0.444 136 L N -0.231 120.866 121.223 -0.210 0.000 2.046 136 L HA -0.203 4.098 4.340 -0.064 0.000 0.208 136 L C 2.375 179.148 176.870 -0.161 0.000 1.077 136 L CA 1.322 56.041 54.840 -0.202 0.000 0.747 136 L CB -0.630 41.246 42.059 -0.304 0.000 0.896 136 L HN 0.178 nan 8.230 nan 0.000 0.432 137 Y N -0.501 119.730 120.300 -0.116 0.000 2.145 137 Y HA -0.268 4.244 4.550 -0.064 0.000 0.286 137 Y C 3.119 179.057 175.900 0.064 0.000 1.145 137 Y CA 1.722 59.845 58.100 0.038 0.000 1.148 137 Y CB -0.714 37.731 38.460 -0.024 0.000 0.981 137 Y HN 0.119 nan 8.280 nan 0.000 0.507 138 S N -0.076 115.661 115.700 0.062 0.000 2.359 138 S HA -0.244 4.187 4.470 -0.064 0.000 0.224 138 S C 1.904 176.531 174.600 0.045 0.000 1.035 138 S CA 1.890 60.110 58.200 0.033 0.000 1.018 138 S CB -0.275 62.922 63.200 -0.004 0.000 0.876 138 S HN 0.569 nan 8.310 nan 0.000 0.448 139 E N -0.575 119.655 120.200 0.051 0.000 2.106 139 E HA -0.101 4.211 4.350 -0.064 0.000 0.192 139 E C 1.795 178.428 176.600 0.055 0.000 0.984 139 E CA 1.119 57.548 56.400 0.048 0.000 0.806 139 E CB -0.283 29.444 29.700 0.045 0.000 0.750 139 E HN 0.640 nan 8.360 nan 0.000 0.458 140 F N 1.476 121.393 119.950 -0.054 0.000 2.134 140 F HA -0.191 4.296 4.527 -0.066 0.000 0.299 140 F C 2.056 177.800 175.800 -0.095 0.000 1.097 140 F CA 0.979 58.953 58.000 -0.044 0.000 1.264 140 F CB -0.164 38.834 39.000 -0.003 0.000 1.001 140 F HN -0.015 nan 8.300 nan 0.000 0.479 141 L N 0.088 121.199 121.223 -0.186 0.000 2.005 141 L HA 0.157 4.458 4.340 -0.064 0.000 0.207 141 L C 1.881 178.549 176.870 -0.337 0.000 1.072 141 L CA 1.779 56.328 54.840 -0.485 0.000 0.744 141 L CB -1.254 40.413 42.059 -0.653 0.000 0.895 141 L HN 0.480 nan 8.230 nan 0.000 0.433 142 G N -0.708 107.974 108.800 -0.197 0.000 2.561 142 G HA2 -0.379 3.543 3.960 -0.064 0.000 0.289 142 G HA3 -0.379 3.543 3.960 -0.064 0.000 0.289 142 G C 0.908 175.722 174.900 -0.142 0.000 1.169 142 G CA 0.424 45.441 45.100 -0.137 0.000 0.980 142 G HN 0.280 nan 8.290 nan 0.000 0.550 143 K N 1.231 121.551 120.400 -0.133 0.000 2.367 143 K HA 0.140 4.422 4.320 -0.064 0.000 0.194 143 K C 1.461 177.978 176.600 -0.140 0.000 1.027 143 K CA -0.090 56.128 56.287 -0.115 0.000 1.075 143 K CB 0.278 32.727 32.500 -0.084 0.000 0.845 143 K HN 0.437 nan 8.250 nan 0.000 0.529 144 R N 1.752 122.147 120.500 -0.176 0.000 2.679 144 R HA -0.010 4.291 4.340 -0.064 0.000 0.268 144 R C -1.380 174.775 176.300 -0.242 0.000 1.044 144 R CA -0.882 55.110 56.100 -0.179 0.000 1.105 144 R CB 0.211 30.385 30.300 -0.210 0.000 0.989 144 R HN -0.052 nan 8.270 nan 0.000 0.447 145 P HA -0.076 nan 4.420 nan 0.000 0.222 145 P C -0.610 176.218 177.300 -0.787 0.000 1.153 145 P CA 1.113 63.864 63.100 -0.581 0.000 0.798 145 P CB 0.354 31.710 31.700 -0.574 0.000 0.796 146 W N -2.866 118.458 121.300 0.039 0.000 3.083 146 W HA 0.384 5.015 4.660 -0.048 0.000 0.333 146 W C 0.673 177.173 176.519 -0.031 0.000 1.217 146 W CA -0.916 56.515 57.345 0.143 0.000 1.170 146 W CB 0.272 29.840 29.460 0.180 0.000 1.437 146 W HN -0.363 nan 8.180 nan 0.000 0.557 147 F N 1.061 121.166 119.950 0.259 0.000 2.293 147 F HA -0.092 4.395 4.527 -0.067 0.000 0.300 147 F C 2.084 177.940 175.800 0.093 0.000 1.086 147 F CA 1.917 59.975 58.000 0.096 0.000 1.375 147 F CB -0.370 38.681 39.000 0.086 0.000 1.045 147 F HN 0.478 nan 8.300 nan 0.000 0.516 148 A N -1.030 121.954 122.820 0.273 0.000 2.095 148 A HA 0.568 4.849 4.320 -0.064 0.000 0.212 148 A C 1.548 179.195 177.584 0.105 0.000 1.162 148 A CA 1.040 53.181 52.037 0.173 0.000 0.753 148 A CB -0.457 18.631 19.000 0.146 0.000 0.840 148 A HN 0.437 nan 8.150 nan 0.000 0.468 149 G N -0.877 108.001 108.800 0.130 0.000 2.451 149 G HA2 0.011 3.932 3.960 -0.064 0.000 0.083 149 G HA3 0.011 3.932 3.960 -0.064 0.000 0.083 149 G C -0.538 174.472 174.900 0.182 0.000 1.107 149 G CA 0.322 45.478 45.100 0.094 0.000 1.117 149 G HN -0.072 nan 8.290 nan 0.000 0.454 150 D N 1.692 122.190 120.400 0.163 0.000 2.347 150 D HA 0.142 4.743 4.640 -0.064 0.000 0.215 150 D C 0.836 177.310 176.300 0.289 0.000 0.976 150 D CA 1.249 55.370 54.000 0.201 0.000 0.884 150 D CB 0.111 40.985 40.800 0.123 0.000 0.915 150 D HN 0.627 nan 8.370 nan 0.000 0.526 151 K N -1.042 119.497 120.400 0.232 0.000 2.469 151 K HA 0.496 4.777 4.320 -0.064 0.000 0.254 151 K C -0.607 175.886 176.600 -0.179 0.000 0.939 151 K CA -0.925 55.398 56.287 0.059 0.000 0.812 151 K CB 2.289 34.827 32.500 0.063 0.000 1.301 151 K HN -0.353 nan 8.250 nan 0.000 0.433 152 V N 2.098 121.641 119.914 -0.620 0.000 2.694 152 V HA 0.108 4.189 4.120 -0.064 0.000 0.306 152 V C 0.433 176.427 176.094 -0.167 0.000 1.054 152 V CA 0.567 62.426 62.300 -0.735 0.000 1.161 152 V CB 0.414 31.702 31.823 -0.892 0.000 0.916 152 V HN 1.051 nan 8.190 nan 0.000 0.490 153 T N 1.351 115.898 114.554 -0.011 0.000 2.865 153 T HA 0.449 4.760 4.350 -0.064 0.000 0.294 153 T C 0.554 175.378 174.700 0.206 0.000 1.119 153 T CA -0.133 62.034 62.100 0.111 0.000 1.007 153 T CB 1.258 70.180 68.868 0.089 0.000 1.225 153 T HN 0.601 nan 8.240 nan 0.000 0.515 154 Y N 1.319 121.701 120.300 0.137 0.000 2.384 154 Y HA 0.006 4.515 4.550 -0.069 0.000 0.289 154 Y C 1.969 178.028 175.900 0.265 0.000 1.152 154 Y CA 1.314 59.493 58.100 0.132 0.000 1.258 154 Y CB -1.452 36.991 38.460 -0.029 0.000 0.979 154 Y HN 0.410 nan 8.280 nan 0.000 0.549 155 V N -1.840 117.760 119.914 -0.523 0.000 2.809 155 V HA -0.171 3.910 4.120 -0.064 0.000 0.256 155 V C 1.747 177.811 176.094 -0.050 0.000 1.080 155 V CA 1.799 63.871 62.300 -0.380 0.000 1.102 155 V CB -0.589 30.992 31.823 -0.403 0.000 0.705 155 V HN 0.330 nan 8.190 nan 0.000 0.475 156 D N 0.627 121.116 120.400 0.149 0.000 2.218 156 D HA -0.115 4.487 4.640 -0.064 0.000 0.204 156 D C 1.886 178.207 176.300 0.035 0.000 0.976 156 D CA 1.502 55.680 54.000 0.296 0.000 0.853 156 D CB -0.174 40.889 40.800 0.439 0.000 0.939 156 D HN 0.570 nan 8.370 nan 0.000 0.481 157 F N 0.782 120.742 119.950 0.018 0.000 2.259 157 F HA -0.004 4.484 4.527 -0.064 0.000 0.298 157 F C 2.420 178.192 175.800 -0.047 0.000 1.088 157 F CA 0.409 58.372 58.000 -0.061 0.000 1.358 157 F CB -0.532 38.503 39.000 0.057 0.000 1.040 157 F HN -0.100 nan 8.300 nan 0.000 0.505 158 L N -0.518 120.788 121.223 0.138 0.000 2.027 158 L HA -0.147 4.154 4.340 -0.064 0.000 0.206 158 L C 2.757 179.569 176.870 -0.096 0.000 1.074 158 L CA 1.179 56.036 54.840 0.028 0.000 0.745 158 L CB -1.141 40.922 42.059 0.005 0.000 0.898 158 L HN 0.116 nan 8.230 nan 0.000 0.433 159 A N -0.482 122.198 122.820 -0.232 0.000 1.877 159 A HA -0.301 3.980 4.320 -0.064 0.000 0.216 159 A C 2.232 179.684 177.584 -0.221 0.000 1.186 159 A CA 1.715 53.461 52.037 -0.485 0.000 0.620 159 A CB -1.031 17.279 19.000 -1.150 0.000 0.822 159 A HN 0.492 nan 8.150 nan 0.000 0.443 160 Y N 1.071 121.303 120.300 -0.113 0.000 2.069 160 Y HA -0.327 4.188 4.550 -0.057 0.000 0.278 160 Y C 2.099 177.942 175.900 -0.094 0.000 1.175 160 Y CA 2.481 60.493 58.100 -0.147 0.000 1.134 160 Y CB -0.431 37.453 38.460 -0.960 0.000 0.965 160 Y HN 0.449 nan 8.280 nan 0.000 0.498 161 D N -0.122 120.228 120.400 -0.084 0.000 2.097 161 D HA -0.203 4.398 4.640 -0.064 0.000 0.195 161 D C 2.005 178.256 176.300 -0.082 0.000 0.989 161 D CA 1.625 55.615 54.000 -0.017 0.000 0.827 161 D CB -0.419 40.465 40.800 0.141 0.000 0.966 161 D HN 0.413 nan 8.370 nan 0.000 0.456 162 I N 0.061 120.581 120.570 -0.083 0.000 2.353 162 I HA -0.063 4.068 4.170 -0.064 0.000 0.248 162 I C 2.087 178.216 176.117 0.019 0.000 1.119 162 I CA 0.805 62.108 61.300 0.006 0.000 1.417 162 I CB -0.253 37.736 38.000 -0.018 0.000 1.078 162 I HN 0.108 nan 8.210 nan 0.000 0.421 163 L N -0.197 120.920 121.223 -0.178 0.000 2.017 163 L HA -0.223 4.078 4.340 -0.064 0.000 0.208 163 L C 2.270 179.131 176.870 -0.015 0.000 1.073 163 L CA 1.850 56.615 54.840 -0.126 0.000 0.745 163 L CB -0.929 41.026 42.059 -0.173 0.000 0.894 163 L HN 0.227 nan 8.230 nan 0.000 0.432 164 D N -0.103 120.176 120.400 -0.203 0.000 2.133 164 D HA -0.255 4.346 4.640 -0.064 0.000 0.192 164 D C 2.273 178.634 176.300 0.102 0.000 1.001 164 D CA 1.640 55.558 54.000 -0.137 0.000 0.844 164 D CB 0.046 40.596 40.800 -0.416 0.000 0.944 164 D HN 0.296 nan 8.370 nan 0.000 0.447 165 Q N -1.449 118.416 119.800 0.108 0.000 2.084 165 Q HA -0.181 4.121 4.340 -0.064 0.000 0.202 165 Q C 2.191 178.330 176.000 0.231 0.000 0.978 165 Q CA 1.168 57.083 55.803 0.188 0.000 0.844 165 Q CB -0.250 28.568 28.738 0.133 0.000 0.898 165 Q HN 0.493 nan 8.270 nan 0.000 0.426 166 Y N -0.170 120.221 120.300 0.151 0.000 2.224 166 Y HA -0.237 4.274 4.550 -0.065 0.000 0.289 166 Y C 2.385 178.429 175.900 0.240 0.000 1.146 166 Y CA 1.542 59.744 58.100 0.171 0.000 1.182 166 Y CB -0.279 38.240 38.460 0.098 0.000 0.983 166 Y HN 0.324 nan 8.280 nan 0.000 0.524 167 H N -0.116 119.113 119.070 0.266 0.000 2.423 167 H HA -0.121 4.396 4.556 -0.064 0.000 0.297 167 H C 1.962 177.412 175.328 0.204 0.000 1.075 167 H CA 1.678 57.848 56.048 0.203 0.000 1.342 167 H CB -0.029 29.818 29.762 0.142 0.000 1.395 167 H HN 0.350 nan 8.280 nan 0.000 0.530 168 I N -0.382 120.322 120.570 0.223 0.000 2.353 168 I HA -0.229 3.902 4.170 -0.064 0.000 0.248 168 I C 2.284 178.568 176.117 0.277 0.000 1.119 168 I CA 0.734 62.186 61.300 0.253 0.000 1.417 168 I CB -0.409 37.823 38.000 0.387 0.000 1.078 168 I HN 0.117 nan 8.210 nan 0.000 0.421 169 F N 1.473 121.442 119.950 0.031 0.000 2.259 169 F HA -0.102 4.386 4.527 -0.065 0.000 0.298 169 F C 1.195 176.899 175.800 -0.160 0.000 1.088 169 F CA 0.996 58.811 58.000 -0.310 0.000 1.358 169 F CB 0.401 39.048 39.000 -0.587 0.000 1.040 169 F HN -0.044 nan 8.300 nan 0.000 0.505 170 E N -0.440 119.807 120.200 0.079 0.000 2.768 170 E HA 0.275 4.587 4.350 -0.064 0.000 0.290 170 E C -2.222 174.370 176.600 -0.014 0.000 1.100 170 E CA -2.576 53.847 56.400 0.039 0.000 0.768 170 E CB 0.929 30.747 29.700 0.196 0.000 1.501 170 E HN -0.095 nan 8.360 nan 0.000 0.384 171 P HA -0.183 nan 4.420 nan 0.000 0.218 171 P C 0.560 177.813 177.300 -0.077 0.000 1.146 171 P CA 1.093 64.029 63.100 -0.273 0.000 0.820 171 P CB 0.368 31.981 31.700 -0.146 0.000 0.778 172 K N -1.163 119.258 120.400 0.035 0.000 2.374 172 K HA 0.089 4.370 4.320 -0.064 0.000 0.196 172 K C 1.762 178.463 176.600 0.168 0.000 1.023 172 K CA 0.341 56.690 56.287 0.102 0.000 1.103 172 K CB -1.251 31.287 32.500 0.063 0.000 0.848 172 K HN 0.305 nan 8.250 nan 0.000 0.528 173 C N -0.046 119.381 119.300 0.211 0.000 2.413 173 C HA 0.024 4.445 4.460 -0.064 0.000 0.292 173 C C 1.467 176.674 174.990 0.361 0.000 1.435 173 C CA 0.193 59.373 59.018 0.271 0.000 1.791 173 C CB -1.020 26.883 27.740 0.272 0.000 1.784 173 C HN 0.175 nan 8.230 nan 0.000 0.548 174 L N 0.376 121.812 121.223 0.355 0.000 2.906 174 L HA 0.310 4.612 4.340 -0.064 0.000 0.255 174 L C 1.601 178.616 176.870 0.240 0.000 1.166 174 L CA 0.758 55.827 54.840 0.383 0.000 0.977 174 L CB -0.212 42.021 42.059 0.290 0.000 1.313 174 L HN 0.159 nan 8.230 nan 0.000 0.549 175 D N 0.360 120.848 120.400 0.147 0.000 2.144 175 D HA -0.092 4.510 4.640 -0.064 0.000 0.200 175 D C 2.106 178.355 176.300 -0.086 0.000 0.978 175 D CA 1.349 55.375 54.000 0.043 0.000 0.833 175 D CB 0.268 41.092 40.800 0.039 0.000 0.961 175 D HN 0.302 nan 8.370 nan 0.000 0.470 176 A N 0.075 122.741 122.820 -0.256 0.000 2.121 176 A HA -0.081 4.200 4.320 -0.064 0.000 0.218 176 A C 0.429 177.467 177.584 -0.910 0.000 1.154 176 A CA 0.616 52.246 52.037 -0.678 0.000 0.679 176 A CB -0.398 18.007 19.000 -0.992 0.000 0.795 176 A HN 0.126 nan 8.150 nan 0.000 0.458 177 F N -0.457 119.518 119.950 0.042 0.000 2.453 177 F HA 0.330 4.818 4.527 -0.064 0.000 0.358 177 F C -1.709 174.111 175.800 0.035 0.000 1.129 177 F CA -2.449 55.573 58.000 0.037 0.000 1.200 177 F CB 1.185 40.215 39.000 0.050 0.000 1.431 177 F HN -0.003 nan 8.300 nan 0.000 0.503 178 P HA -0.184 nan 4.420 nan 0.000 0.218 178 P C 1.205 178.555 177.300 0.083 0.000 1.149 178 P CA 1.442 64.586 63.100 0.074 0.000 0.817 178 P CB 0.232 31.948 31.700 0.027 0.000 0.785 179 N N 0.837 119.590 118.700 0.087 0.000 2.223 179 N HA -0.137 4.565 4.740 -0.064 0.000 0.185 179 N C 1.850 177.417 175.510 0.094 0.000 1.016 179 N CA 1.169 54.250 53.050 0.052 0.000 0.863 179 N CB -1.521 36.971 38.487 0.009 0.000 0.983 179 N HN 0.232 nan 8.380 nan 0.000 0.429 180 L N 0.067 121.376 121.223 0.144 0.000 2.044 180 L HA 0.002 4.303 4.340 -0.064 0.000 0.205 180 L C 2.483 179.475 176.870 0.203 0.000 1.075 180 L CA 1.130 56.081 54.840 0.186 0.000 0.747 180 L CB -0.342 41.815 42.059 0.163 0.000 0.903 180 L HN 0.119 nan 8.230 nan 0.000 0.435 181 K N -0.042 120.441 120.400 0.139 0.000 2.097 181 K HA -0.178 4.103 4.320 -0.064 0.000 0.206 181 K C 1.666 178.311 176.600 0.074 0.000 1.049 181 K CA 1.466 57.800 56.287 0.080 0.000 0.933 181 K CB -0.108 32.427 32.500 0.059 0.000 0.717 181 K HN 0.244 nan 8.250 nan 0.000 0.442 182 D N 0.117 120.561 120.400 0.075 0.000 2.178 182 D HA -0.145 4.456 4.640 -0.064 0.000 0.202 182 D C 1.564 177.883 176.300 0.033 0.000 0.974 182 D CA 0.790 54.809 54.000 0.032 0.000 0.841 182 D CB -0.133 40.669 40.800 0.003 0.000 0.953 182 D HN 0.120 nan 8.370 nan 0.000 0.478 183 F N 1.306 121.242 119.950 -0.023 0.000 2.163 183 F HA -0.048 4.441 4.527 -0.064 0.000 0.297 183 F C 1.991 177.878 175.800 0.144 0.000 1.094 183 F CA 0.927 58.924 58.000 -0.005 0.000 1.290 183 F CB -0.272 38.746 39.000 0.029 0.000 1.017 183 F HN -0.146 nan 8.300 nan 0.000 0.483 184 L N 0.211 121.478 121.223 0.073 0.000 2.079 184 L HA -0.205 4.096 4.340 -0.064 0.000 0.210 184 L C 2.762 179.690 176.870 0.098 0.000 1.081 184 L CA 1.234 56.143 54.840 0.115 0.000 0.752 184 L CB -1.222 40.906 42.059 0.115 0.000 0.896 184 L HN 0.310 nan 8.230 nan 0.000 0.433 185 A N -0.151 122.685 122.820 0.027 0.000 1.930 185 A HA -0.162 4.119 4.320 -0.064 0.000 0.215 185 A C 2.436 180.005 177.584 -0.025 0.000 1.176 185 A CA 1.129 53.175 52.037 0.016 0.000 0.632 185 A CB -0.395 18.609 19.000 0.008 0.000 0.819 185 A HN 0.317 nan 8.150 nan 0.000 0.445 186 R N -1.726 118.723 120.500 -0.086 0.000 2.073 186 R HA -0.079 4.222 4.340 -0.064 0.000 0.229 186 R C 1.902 178.189 176.300 -0.022 0.000 1.120 186 R CA 1.532 57.571 56.100 -0.102 0.000 0.967 186 R CB -0.403 29.738 30.300 -0.265 0.000 0.862 186 R HN 0.454 nan 8.270 nan 0.000 0.436 187 F N 1.889 121.691 119.950 -0.247 0.000 2.075 187 F HA -0.130 4.361 4.527 -0.060 0.000 0.297 187 F C 1.823 177.451 175.800 -0.287 0.000 1.113 187 F CA 1.834 59.658 58.000 -0.294 0.000 1.218 187 F CB -0.050 38.595 39.000 -0.591 0.000 0.984 187 F HN 0.063 nan 8.300 nan 0.000 0.472 188 E N -0.461 119.695 120.200 -0.073 0.000 2.333 188 E HA -0.135 4.177 4.350 -0.064 0.000 0.198 188 E C 2.216 178.740 176.600 -0.126 0.000 1.007 188 E CA 0.715 57.057 56.400 -0.097 0.000 0.845 188 E CB -0.497 29.244 29.700 0.069 0.000 0.766 188 E HN 0.581 nan 8.360 nan 0.000 0.507 189 G N 0.766 109.503 108.800 -0.105 0.000 2.712 189 G HA2 0.017 3.938 3.960 -0.064 0.000 0.212 189 G HA3 0.017 3.938 3.960 -0.064 0.000 0.212 189 G C 0.651 175.499 174.900 -0.086 0.000 1.142 189 G CA -0.284 44.775 45.100 -0.069 0.000 0.789 189 G HN 0.019 nan 8.290 nan 0.000 0.535 190 L N 0.889 122.010 121.223 -0.169 0.000 2.490 190 L HA 0.078 4.379 4.340 -0.064 0.000 0.274 190 L C 2.030 178.845 176.870 -0.090 0.000 1.201 190 L CA -0.633 54.130 54.840 -0.129 0.000 0.869 190 L CB 0.714 42.620 42.059 -0.255 0.000 1.123 190 L HN -0.010 nan 8.230 nan 0.000 0.484 191 K N 3.266 123.641 120.400 -0.042 0.000 2.001 191 K HA -0.192 4.089 4.320 -0.064 0.000 0.214 191 K C 1.618 178.194 176.600 -0.040 0.000 1.050 191 K CA 1.894 58.156 56.287 -0.041 0.000 0.934 191 K CB 0.049 32.524 32.500 -0.043 0.000 0.718 191 K HN 0.538 nan 8.250 nan 0.000 0.443 192 K N 0.319 120.693 120.400 -0.043 0.000 2.211 192 K HA -0.072 4.209 4.320 -0.064 0.000 0.203 192 K C 2.110 178.721 176.600 0.019 0.000 1.050 192 K CA 0.722 56.994 56.287 -0.026 0.000 0.945 192 K CB -0.063 32.394 32.500 -0.071 0.000 0.732 192 K HN 0.191 nan 8.250 nan 0.000 0.451 193 I N 0.740 121.297 120.570 -0.021 0.000 2.202 193 I HA -0.209 3.922 4.170 -0.064 0.000 0.242 193 I C 2.589 178.694 176.117 -0.020 0.000 1.091 193 I CA 1.116 62.389 61.300 -0.045 0.000 1.368 193 I CB -1.438 36.370 38.000 -0.320 0.000 1.058 193 I HN 0.102 nan 8.210 nan 0.000 0.410 194 S N 0.990 116.651 115.700 -0.066 0.000 2.365 194 S HA -0.208 4.224 4.470 -0.064 0.000 0.225 194 S C 2.247 176.817 174.600 -0.050 0.000 1.039 194 S CA 1.854 60.014 58.200 -0.067 0.000 1.033 194 S CB -0.249 62.917 63.200 -0.057 0.000 0.887 194 S HN 0.483 nan 8.310 nan 0.000 0.447 195 A N -0.076 122.739 122.820 -0.008 0.000 1.933 195 A HA -0.065 4.217 4.320 -0.064 0.000 0.218 195 A C 2.052 179.670 177.584 0.057 0.000 1.175 195 A CA 1.755 53.800 52.037 0.014 0.000 0.628 195 A CB -1.139 17.875 19.000 0.024 0.000 0.814 195 A HN 0.785 nan 8.150 nan 0.000 0.444 196 Y N 0.170 120.442 120.300 -0.046 0.000 2.200 196 Y HA -0.140 4.381 4.550 -0.048 0.000 0.290 196 Y C 2.186 178.033 175.900 -0.089 0.000 1.137 196 Y CA 1.940 60.039 58.100 -0.002 0.000 1.163 196 Y CB -0.405 38.088 38.460 0.055 0.000 0.988 196 Y HN 0.285 nan 8.280 nan 0.000 0.518 197 M N -0.210 119.150 119.600 -0.400 0.000 2.358 197 M HA -0.182 4.259 4.480 -0.064 0.000 0.264 197 M C 1.423 177.373 176.300 -0.582 0.000 1.064 197 M CA 1.658 56.375 55.300 -0.972 0.000 1.093 197 M CB -0.105 32.053 32.600 -0.737 0.000 1.401 197 M HN 0.076 nan 8.290 nan 0.000 0.440 198 K N -0.130 120.109 120.400 -0.268 0.000 2.374 198 K HA 0.086 4.367 4.320 -0.064 0.000 0.196 198 K C 0.647 177.208 176.600 -0.066 0.000 1.023 198 K CA -0.159 56.048 56.287 -0.133 0.000 1.103 198 K CB 0.353 32.807 32.500 -0.076 0.000 0.848 198 K HN 0.262 nan 8.250 nan 0.000 0.528 199 S N -0.500 115.161 115.700 -0.066 0.000 2.693 199 S HA 0.097 4.529 4.470 -0.064 0.000 0.276 199 S C 1.272 175.893 174.600 0.035 0.000 1.192 199 S CA -0.406 57.802 58.200 0.014 0.000 0.994 199 S CB 1.627 64.880 63.200 0.088 0.000 1.012 199 S HN 0.137 nan 8.310 nan 0.000 0.550 200 S N 0.531 116.264 115.700 0.055 0.000 2.481 200 S HA 0.012 4.443 4.470 -0.064 0.000 0.231 200 S C 1.501 176.151 174.600 0.083 0.000 0.996 200 S CA 0.041 58.275 58.200 0.058 0.000 0.942 200 S CB -0.477 62.750 63.200 0.045 0.000 0.768 200 S HN 0.752 nan 8.310 nan 0.000 0.520 201 R N -0.499 120.077 120.500 0.126 0.000 2.275 201 R HA 0.179 4.480 4.340 -0.064 0.000 0.199 201 R C -0.042 176.370 176.300 0.187 0.000 0.989 201 R CA 0.039 56.262 56.100 0.205 0.000 1.016 201 R CB -0.180 30.341 30.300 0.370 0.000 0.918 201 R HN 0.518 nan 8.270 nan 0.000 0.473 202 Y N 1.542 121.740 120.300 -0.169 0.000 2.526 202 Y HA 0.070 4.579 4.550 -0.067 0.000 0.330 202 Y C -0.175 175.691 175.900 -0.057 0.000 1.156 202 Y CA 0.243 58.147 58.100 -0.327 0.000 1.419 202 Y CB 0.420 38.559 38.460 -0.535 0.000 1.250 202 Y HN -0.056 nan 8.280 nan 0.000 0.540 203 L N 7.071 127.996 121.223 -0.498 0.000 2.490 203 L HA 0.219 4.520 4.340 -0.064 0.000 0.256 203 L C 0.245 176.822 176.870 -0.489 0.000 1.089 203 L CA 0.056 54.701 54.840 -0.325 0.000 0.916 203 L CB 0.694 42.711 42.059 -0.071 0.000 1.188 203 L HN 0.874 nan 8.230 nan 0.000 0.476 204 S N -0.046 115.284 115.700 -0.616 0.000 2.524 204 S HA 0.160 4.591 4.470 -0.064 0.000 0.216 204 S C 0.569 174.980 174.600 -0.315 0.000 0.987 204 S CA 0.441 58.332 58.200 -0.515 0.000 0.909 204 S CB 0.106 63.108 63.200 -0.329 0.000 0.781 204 S HN 0.636 nan 8.310 nan 0.000 0.521 205 T N -0.485 113.929 114.554 -0.233 0.000 2.853 205 T HA 0.637 4.948 4.350 -0.064 0.000 0.311 205 T C -3.496 171.106 174.700 -0.164 0.000 1.307 205 T CA -1.649 60.324 62.100 -0.212 0.000 1.019 205 T CB 1.409 70.162 68.868 -0.192 0.000 1.264 205 T HN -0.043 nan 8.240 nan 0.000 0.497 206 P HA 0.463 nan 4.420 nan 0.000 0.274 206 P C 0.461 177.606 177.300 -0.259 0.000 1.246 206 P CA -0.686 62.281 63.100 -0.223 0.000 0.795 206 P CB 1.068 32.660 31.700 -0.181 0.000 1.006 207 I N -1.232 119.112 120.570 -0.377 0.000 2.556 207 I HA 0.019 4.150 4.170 -0.064 0.000 0.251 207 I C 0.724 176.446 176.117 -0.658 0.000 1.105 207 I CA 0.812 61.758 61.300 -0.590 0.000 1.436 207 I CB -0.103 37.391 38.000 -0.842 0.000 1.139 207 I HN 0.137 nan 8.210 nan 0.000 0.438 208 F N 0.534 120.413 119.950 -0.117 0.000 2.509 208 F HA 0.329 4.819 4.527 -0.062 0.000 0.334 208 F C 1.121 176.839 175.800 -0.137 0.000 1.060 208 F CA -1.041 56.924 58.000 -0.060 0.000 0.997 208 F CB 0.792 39.715 39.000 -0.128 0.000 1.271 208 F HN -0.141 nan 8.300 nan 0.000 0.488 209 S N 0.326 116.070 115.700 0.075 0.000 2.633 209 S HA 0.177 4.609 4.470 -0.064 0.000 0.257 209 S C 0.848 175.300 174.600 -0.246 0.000 1.265 209 S CA -0.509 57.598 58.200 -0.156 0.000 0.980 209 S CB 0.597 63.656 63.200 -0.235 0.000 1.017 209 S HN 0.597 nan 8.310 nan 0.000 0.577 210 K N 0.157 120.332 120.400 -0.376 0.000 2.283 210 K HA 0.161 4.443 4.320 -0.064 0.000 0.202 210 K C 1.753 178.050 176.600 -0.505 0.000 1.048 210 K CA 0.865 56.911 56.287 -0.402 0.000 0.948 210 K CB -0.736 31.498 32.500 -0.443 0.000 0.742 210 K HN 0.498 nan 8.250 nan 0.000 0.458 211 L N 0.685 121.549 121.223 -0.598 0.000 2.012 211 L HA -0.149 4.153 4.340 -0.064 0.000 0.210 211 L C 1.254 177.829 176.870 -0.490 0.000 1.073 211 L CA 0.722 55.305 54.840 -0.429 0.000 0.748 211 L CB -0.721 41.266 42.059 -0.120 0.000 0.891 211 L HN 0.118 nan 8.230 nan 0.000 0.431 212 A N -0.198 122.154 122.820 -0.780 0.000 2.448 212 A HA 0.014 4.295 4.320 -0.064 0.000 0.239 212 A C 0.964 178.191 177.584 -0.594 0.000 1.080 212 A CA -0.094 51.338 52.037 -1.008 0.000 0.779 212 A CB 0.236 18.597 19.000 -1.065 0.000 1.026 212 A HN 0.333 nan 8.150 nan 0.000 0.499 213 Q N -1.182 118.227 119.800 -0.652 0.000 2.392 213 Q HA 0.081 4.383 4.340 -0.064 0.000 0.203 213 Q C -0.574 175.005 176.000 -0.703 0.000 0.917 213 Q CA 0.385 55.818 55.803 -0.616 0.000 0.939 213 Q CB 0.405 28.734 28.738 -0.681 0.000 1.063 213 Q HN 0.712 nan 8.270 nan 0.000 0.516 214 W N -0.502 120.325 121.300 -0.789 0.000 3.296 214 W HA 0.337 4.958 4.660 -0.065 0.000 0.314 214 W C -0.079 176.330 176.519 -0.184 0.000 1.238 214 W CA -0.519 56.513 57.345 -0.521 0.000 1.193 214 W CB 1.073 30.204 29.460 -0.549 0.000 1.383 214 W HN -0.127 nan 8.180 nan 0.000 0.545 215 S N 2.609 117.656 115.700 -1.088 0.000 3.549 215 S HA -0.306 4.126 4.470 -0.064 0.000 0.366 215 S C 0.687 175.066 174.600 -0.368 0.000 1.012 215 S CA 1.681 59.327 58.200 -0.923 0.000 1.141 215 S CB -1.702 60.669 63.200 -1.380 0.000 0.910 215 S HN 0.700 nan 8.310 nan 0.000 0.471 216 N N -0.004 118.515 118.700 -0.302 0.000 2.236 216 N HA 0.111 4.813 4.740 -0.064 0.000 0.196 216 N C 0.172 175.575 175.510 -0.178 0.000 1.114 216 N CA -0.173 52.749 53.050 -0.214 0.000 0.859 216 N CB 0.210 38.544 38.487 -0.254 0.000 0.982 216 N HN 0.752 nan 8.380 nan 0.000 0.493 217 K N 0.000 120.291 120.400 -0.181 0.000 2.780 217 K HA 0.000 4.281 4.320 -0.064 0.000 0.191 217 K CA 0.000 56.208 56.287 -0.131 0.000 0.838 217 K CB 0.000 32.439 32.500 -0.102 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543