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 2j90_1_A DATA FIRST_RESID -3 DATA SEQUENCE FQSMXXXXXX XXVEDHYEMG EELGSGQFAI VRKCRQKGTG KEYAAKFIKK DATA SEQUENCE RRLXSSRRGV SREEIEREVN ILREIRHPNI ITLHDIFENK TDVVLILELV DATA SEQUENCE SGGELFDFLA EKESLTEDEA TQFLKQILDG VHYLHSKRIA HFDLKPENIM DATA SEQUENCE LLDKNVPNPR IKLIDFGIAH KIEXXXXXXX XXGTPEFVAP EIVNYEPLGL DATA SEQUENCE EADMWSIGVI TYILLSGASP FLGETKQETL TNISAVNYDF DEEYFSNTSE DATA SEQUENCE LAKDFIRRLL VKDPKRRMXI AQSLEHSWIK AI 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 -3 F HA 0.000 nan 4.527 nan 0.000 0.279 -3 F C 0.000 175.833 175.800 0.055 0.000 0.967 -3 F CA 0.000 58.025 58.000 0.042 0.000 1.383 -3 F CB 0.000 39.019 39.000 0.031 0.000 1.145 -2 Q N 1.487 121.406 119.800 0.199 0.000 2.432 -2 Q HA 0.464 4.780 4.340 -0.040 0.000 0.264 -2 Q C 0.515 176.630 176.000 0.191 0.000 1.035 -2 Q CA 0.444 56.343 55.803 0.161 0.000 0.908 -2 Q CB 0.114 28.925 28.738 0.121 0.000 1.280 -2 Q HN 0.235 nan 8.270 nan 0.000 0.455 -1 S N 2.707 118.535 115.700 0.214 0.000 2.546 -1 S HA 0.286 4.732 4.470 -0.040 0.000 0.290 -1 S C 0.311 175.150 174.600 0.398 0.000 1.290 -1 S CA -0.324 58.071 58.200 0.324 0.000 1.069 -1 S CB 0.063 63.466 63.200 0.338 0.000 0.846 -1 S HN 0.683 nan 8.310 nan 0.000 0.495 10 E N 1.050 121.204 120.200 -0.078 0.000 2.268 10 E HA -0.117 4.209 4.350 -0.040 0.000 0.195 10 E C 1.253 177.837 176.600 -0.027 0.000 0.995 10 E CA 1.540 57.941 56.400 0.002 0.000 0.836 10 E CB -0.080 29.637 29.700 0.028 0.000 0.763 10 E HN 0.677 nan 8.360 nan 0.000 0.491 11 D N -0.947 119.419 120.400 -0.057 0.000 2.347 11 D HA -0.051 4.565 4.640 -0.040 0.000 0.215 11 D C 0.920 176.987 176.300 -0.389 0.000 0.976 11 D CA 0.900 54.791 54.000 -0.180 0.000 0.884 11 D CB 0.096 40.785 40.800 -0.186 0.000 0.915 11 D HN 0.395 nan 8.370 nan 0.000 0.526 12 H N -2.325 116.689 119.070 -0.092 0.000 2.927 12 H HA 0.218 4.750 4.556 -0.040 0.000 0.255 12 H C -0.400 174.627 175.328 -0.501 0.000 0.974 12 H CA 0.139 56.059 56.048 -0.213 0.000 1.199 12 H CB 0.662 30.393 29.762 -0.052 0.000 1.447 12 H HN -0.006 nan 8.280 nan 0.000 0.467 13 Y N 1.281 121.579 120.300 -0.003 0.000 2.406 13 Y HA 0.204 4.729 4.550 -0.040 0.000 0.340 13 Y C -0.528 175.377 175.900 0.008 0.000 0.975 13 Y CA -1.453 56.652 58.100 0.009 0.000 1.056 13 Y CB 1.519 39.967 38.460 -0.020 0.000 1.210 13 Y HN 0.096 nan 8.280 nan 0.000 0.448 14 E N 3.309 123.595 120.200 0.144 0.000 2.200 14 E HA 0.427 4.753 4.350 -0.040 0.000 0.283 14 E C -0.787 175.895 176.600 0.135 0.000 1.015 14 E CA -0.808 55.655 56.400 0.105 0.000 0.819 14 E CB 1.017 30.753 29.700 0.059 0.000 1.081 14 E HN 0.365 nan 8.360 nan 0.000 0.397 15 M N 2.950 122.621 119.600 0.119 0.000 2.249 15 M HA 0.396 4.852 4.480 -0.040 0.000 0.351 15 M C 0.428 176.778 176.300 0.084 0.000 1.180 15 M CA -0.257 55.120 55.300 0.127 0.000 1.127 15 M CB 1.157 33.837 32.600 0.133 0.000 1.546 15 M HN 0.902 nan 8.290 nan 0.000 0.461 16 G N 1.839 110.690 108.800 0.085 0.000 3.252 16 G HA2 0.494 4.430 3.960 -0.040 0.000 0.181 16 G HA3 0.494 4.430 3.960 -0.040 0.000 0.181 16 G C -0.831 174.097 174.900 0.047 0.000 1.187 16 G CA -0.580 44.555 45.100 0.059 0.000 0.886 16 G HN 0.718 nan 8.290 nan 0.000 0.615 17 E N 0.171 120.396 120.200 0.041 0.000 2.415 17 E HA 0.164 4.490 4.350 -0.040 0.000 0.262 17 E C -0.226 176.398 176.600 0.039 0.000 1.038 17 E CA -0.172 56.247 56.400 0.032 0.000 0.921 17 E CB 1.268 30.985 29.700 0.029 0.000 0.950 17 E HN 0.399 nan 8.360 nan 0.000 0.438 18 E N 2.824 123.040 120.200 0.026 0.000 2.344 18 E HA 0.021 4.347 4.350 -0.040 0.000 0.270 18 E C 0.069 176.692 176.600 0.039 0.000 1.021 18 E CA -0.175 56.243 56.400 0.030 0.000 0.887 18 E CB 0.632 30.338 29.700 0.011 0.000 0.997 18 E HN 0.675 nan 8.360 nan 0.000 0.429 19 L N 3.109 124.364 121.223 0.053 0.000 2.500 19 L HA 0.404 4.720 4.340 -0.040 0.000 0.219 19 L C 0.983 177.884 176.870 0.052 0.000 1.057 19 L CA 0.367 55.239 54.840 0.053 0.000 0.854 19 L CB 0.594 42.692 42.059 0.065 0.000 1.078 19 L HN 0.644 nan 8.230 nan 0.000 0.480 20 G N -0.747 108.087 108.800 0.057 0.000 2.523 20 G HA2 0.506 4.442 3.960 -0.040 0.000 0.291 20 G HA3 0.506 4.442 3.960 -0.040 0.000 0.291 20 G C -1.573 173.361 174.900 0.056 0.000 1.450 20 G CA 0.120 45.251 45.100 0.053 0.000 0.790 20 G HN -0.009 nan 8.290 nan 0.000 0.496 21 S N -1.531 114.196 115.700 0.045 0.000 2.588 21 S HA 0.924 5.370 4.470 -0.040 0.000 0.269 21 S C -0.114 174.504 174.600 0.030 0.000 1.157 21 S CA -0.030 58.196 58.200 0.043 0.000 0.824 21 S CB 1.648 64.864 63.200 0.026 0.000 1.126 21 S HN 2.099 nan 8.310 nan 0.000 0.464 22 G N -0.253 108.563 108.800 0.026 0.000 3.105 22 G HA2 0.481 4.417 3.960 -0.040 0.000 0.277 22 G HA3 0.481 4.417 3.960 -0.040 0.000 0.277 22 G C 0.161 175.022 174.900 -0.065 0.000 1.375 22 G CA -0.281 44.816 45.100 -0.006 0.000 0.962 22 G HN 0.717 nan 8.290 nan 0.000 0.541 23 Q N -1.046 118.650 119.800 -0.173 0.000 2.112 23 Q HA -0.032 4.284 4.340 -0.040 0.000 0.206 23 Q C 0.693 176.422 176.000 -0.452 0.000 0.987 23 Q CA 2.131 57.678 55.803 -0.426 0.000 0.858 23 Q CB -0.240 28.068 28.738 -0.717 0.000 0.905 23 Q HN 0.362 nan 8.270 nan 0.000 0.420 24 F N -0.933 119.040 119.950 0.037 0.000 2.814 24 F HA 0.631 5.134 4.527 -0.040 0.000 0.326 24 F C -0.404 175.433 175.800 0.062 0.000 1.159 24 F CA -0.203 57.823 58.000 0.043 0.000 1.234 24 F CB 0.650 39.673 39.000 0.039 0.000 1.016 24 F HN 0.061 nan 8.300 nan 0.000 0.510 25 A N 0.681 123.614 122.820 0.188 0.000 2.520 25 A HA 0.849 5.145 4.320 -0.040 0.000 0.298 25 A C -1.137 176.527 177.584 0.135 0.000 1.051 25 A CA -0.413 51.726 52.037 0.171 0.000 0.690 25 A CB 1.436 20.527 19.000 0.152 0.000 1.281 25 A HN 0.156 nan 8.150 nan 0.000 0.402 26 I N 1.890 122.562 120.570 0.171 0.000 2.533 26 I HA 0.451 4.597 4.170 -0.040 0.000 0.290 26 I C -0.972 175.276 176.117 0.219 0.000 1.056 26 I CA -1.012 60.369 61.300 0.135 0.000 1.057 26 I CB 2.287 40.313 38.000 0.044 0.000 1.240 26 I HN 0.335 nan 8.210 nan 0.000 0.423 27 V N 6.620 126.631 119.914 0.161 0.000 2.384 27 V HA 0.504 4.600 4.120 -0.040 0.000 0.287 27 V C -0.105 176.081 176.094 0.153 0.000 1.020 27 V CA -0.596 61.810 62.300 0.177 0.000 0.850 27 V CB 1.571 33.471 31.823 0.129 0.000 0.987 27 V HN 0.675 nan 8.190 nan 0.000 0.436 28 R N 2.980 123.602 120.500 0.203 0.000 2.637 28 R HA 0.497 4.813 4.340 -0.040 0.000 0.291 28 R C -0.395 175.991 176.300 0.143 0.000 0.963 28 R CA -0.965 55.230 56.100 0.157 0.000 0.901 28 R CB 2.356 32.764 30.300 0.180 0.000 1.160 28 R HN 0.561 nan 8.270 nan 0.000 0.457 29 K N 2.096 122.560 120.400 0.107 0.000 2.382 29 K HA 0.142 4.438 4.320 -0.040 0.000 0.275 29 K C -0.437 176.237 176.600 0.123 0.000 1.009 29 K CA -0.048 56.300 56.287 0.101 0.000 0.970 29 K CB 0.367 32.910 32.500 0.072 0.000 0.934 29 K HN 0.779 nan 8.250 nan 0.000 0.479 30 C N 1.850 121.239 119.300 0.148 0.000 3.171 30 C HA 0.700 5.136 4.460 -0.040 0.000 0.308 30 C C -1.073 174.063 174.990 0.243 0.000 1.334 30 C CA -1.256 57.878 59.018 0.194 0.000 1.473 30 C CB 1.582 29.447 27.740 0.209 0.000 1.866 30 C HN 1.025 nan 8.230 nan 0.000 0.465 31 R N 1.117 121.770 120.500 0.255 0.000 2.513 31 R HA 0.432 4.748 4.340 -0.040 0.000 0.301 31 R C -0.726 175.718 176.300 0.240 0.000 0.968 31 R CA -0.202 56.032 56.100 0.222 0.000 0.872 31 R CB 1.509 31.875 30.300 0.111 0.000 1.177 31 R HN 0.962 nan 8.270 nan 0.000 0.444 32 Q N 3.766 123.717 119.800 0.252 0.000 2.281 32 Q HA 0.020 4.336 4.340 -0.040 0.000 0.267 32 Q C 0.257 176.200 176.000 -0.096 0.000 1.053 32 Q CA 0.306 56.062 55.803 -0.079 0.000 0.905 32 Q CB 0.987 29.781 28.738 0.093 0.000 1.195 32 Q HN 0.570 nan 8.270 nan 0.000 0.398 33 K N 2.833 123.123 120.400 -0.184 0.000 2.152 33 K HA -0.165 4.131 4.320 -0.040 0.000 0.206 33 K C 1.606 178.164 176.600 -0.070 0.000 1.048 33 K CA 1.251 57.478 56.287 -0.101 0.000 0.933 33 K CB -0.012 32.415 32.500 -0.121 0.000 0.721 33 K HN 0.836 nan 8.250 nan 0.000 0.447 34 G N 0.788 109.540 108.800 -0.080 0.000 2.402 34 G HA2 -0.234 3.702 3.960 -0.040 0.000 0.216 34 G HA3 -0.234 3.702 3.960 -0.040 0.000 0.216 34 G C 1.570 176.465 174.900 -0.008 0.000 1.162 34 G CA 1.548 46.627 45.100 -0.034 0.000 0.777 34 G HN 0.454 nan 8.290 nan 0.000 0.539 35 T N -4.623 109.934 114.554 0.005 0.000 2.959 35 T HA 0.405 4.731 4.350 -0.040 0.000 0.254 35 T C 1.894 176.608 174.700 0.023 0.000 1.003 35 T CA 0.936 63.051 62.100 0.025 0.000 0.950 35 T CB 0.491 69.392 68.868 0.055 0.000 1.090 35 T HN 1.391 nan 8.240 nan 0.000 0.503 36 G N 1.459 110.274 108.800 0.026 0.000 2.179 36 G HA2 -0.273 3.663 3.960 -0.040 0.000 0.260 36 G HA3 -0.273 3.663 3.960 -0.040 0.000 0.260 36 G C 0.191 175.107 174.900 0.027 0.000 0.977 36 G CA 0.281 45.396 45.100 0.025 0.000 0.641 36 G HN 0.770 nan 8.290 nan 0.000 0.533 37 K N 0.662 121.088 120.400 0.044 0.000 2.326 37 K HA 0.482 4.778 4.320 -0.040 0.000 0.275 37 K C 0.517 177.079 176.600 -0.063 0.000 1.018 37 K CA -0.118 56.146 56.287 -0.039 0.000 0.962 37 K CB 1.228 33.701 32.500 -0.044 0.000 0.953 37 K HN 0.582 nan 8.250 nan 0.000 0.475 38 E N 0.695 120.760 120.200 -0.225 0.000 2.231 38 E HA 0.416 4.742 4.350 -0.040 0.000 0.277 38 E C -0.852 175.489 176.600 -0.433 0.000 0.999 38 E CA -0.446 55.861 56.400 -0.155 0.000 0.827 38 E CB 0.917 30.568 29.700 -0.081 0.000 1.101 38 E HN 0.478 nan 8.360 nan 0.000 0.393 39 Y N -0.236 120.088 120.300 0.040 0.000 2.705 39 Y HA 0.575 5.101 4.550 -0.040 0.000 0.332 39 Y C -0.353 175.555 175.900 0.013 0.000 1.157 39 Y CA -1.135 56.966 58.100 0.001 0.000 1.091 39 Y CB 1.587 40.027 38.460 -0.034 0.000 1.301 39 Y HN 0.523 nan 8.280 nan 0.000 0.488 40 A N 0.709 123.644 122.820 0.192 0.000 2.288 40 A HA 0.814 5.110 4.320 -0.040 0.000 0.320 40 A C -0.994 176.631 177.584 0.069 0.000 1.217 40 A CA -0.473 51.638 52.037 0.123 0.000 0.840 40 A CB 0.142 19.211 19.000 0.113 0.000 1.179 40 A HN 0.787 nan 8.150 nan 0.000 0.504 41 A N 2.770 125.619 122.820 0.049 0.000 2.249 41 A HA 0.585 4.881 4.320 -0.040 0.000 0.314 41 A C 0.034 177.624 177.584 0.011 0.000 1.290 41 A CA -0.534 51.460 52.037 -0.073 0.000 0.893 41 A CB 0.265 19.203 19.000 -0.103 0.000 1.165 41 A HN 0.762 nan 8.150 nan 0.000 0.530 42 K N 3.654 124.013 120.400 -0.067 0.000 2.281 42 K HA 0.463 4.759 4.320 -0.040 0.000 0.272 42 K C -1.653 174.919 176.600 -0.046 0.000 1.048 42 K CA -0.266 56.047 56.287 0.043 0.000 0.898 42 K CB 0.289 32.824 32.500 0.059 0.000 1.128 42 K HN 0.551 nan 8.250 nan 0.000 0.460 43 F N 5.767 125.743 119.950 0.043 0.000 2.404 43 F HA 0.330 4.833 4.527 -0.040 0.000 0.358 43 F C 0.298 176.135 175.800 0.062 0.000 1.120 43 F CA -0.701 57.327 58.000 0.045 0.000 1.144 43 F CB 0.698 39.721 39.000 0.038 0.000 1.133 43 F HN 0.261 nan 8.300 nan 0.000 0.495 44 I N 4.983 125.658 120.570 0.174 0.000 2.312 44 I HA 0.205 4.351 4.170 -0.040 0.000 0.290 44 I C -0.023 176.171 176.117 0.128 0.000 1.008 44 I CA -0.961 60.427 61.300 0.146 0.000 1.226 44 I CB 0.860 38.913 38.000 0.089 0.000 1.371 44 I HN 0.324 nan 8.210 nan 0.000 0.468 45 K N 6.968 127.452 120.400 0.140 0.000 2.383 45 K HA 0.208 4.504 4.320 -0.040 0.000 0.286 45 K C -0.187 176.387 176.600 -0.042 0.000 1.051 45 K CA -0.161 56.172 56.287 0.077 0.000 0.974 45 K CB 0.632 33.207 32.500 0.125 0.000 0.968 45 K HN 0.476 nan 8.250 nan 0.000 0.475 46 K N 2.776 123.154 120.400 -0.037 0.000 2.298 46 K HA 0.116 4.412 4.320 -0.040 0.000 0.280 46 K C 0.511 177.032 176.600 -0.131 0.000 1.032 46 K CA -0.384 55.855 56.287 -0.079 0.000 0.958 46 K CB 1.088 33.567 32.500 -0.035 0.000 0.978 46 K HN 0.372 nan 8.250 nan 0.000 0.472 47 R N 2.746 123.138 120.500 -0.180 0.000 2.570 47 R HA 0.013 4.329 4.340 -0.040 0.000 0.277 47 R C -0.514 175.731 176.300 -0.091 0.000 1.039 47 R CA 0.407 56.406 56.100 -0.169 0.000 1.065 47 R CB 0.446 30.642 30.300 -0.174 0.000 0.964 47 R HN 0.578 nan 8.270 nan 0.000 0.428 48 R N 5.536 125.995 120.500 -0.069 0.000 2.576 48 R HA 0.207 4.523 4.340 -0.040 0.000 0.283 48 R C -0.299 175.981 176.300 -0.032 0.000 1.493 48 R CA -0.581 55.495 56.100 -0.041 0.000 1.170 48 R CB 0.957 31.241 30.300 -0.028 0.000 1.189 48 R HN 0.500 nan 8.270 nan 0.000 0.542 52 S N 1.410 117.108 115.700 -0.003 0.000 3.559 52 S HA -0.218 4.228 4.470 -0.040 0.000 0.369 52 S C 0.105 174.707 174.600 0.003 0.000 0.987 52 S CA 1.034 59.234 58.200 0.000 0.000 1.187 52 S CB -0.896 62.307 63.200 0.006 0.000 0.914 52 S HN 0.743 nan 8.310 nan 0.000 0.480 53 R N 1.945 122.440 120.500 -0.008 0.000 2.265 53 R HA 0.441 4.757 4.340 -0.040 0.000 0.328 53 R C -0.054 176.223 176.300 -0.040 0.000 0.969 53 R CA -0.572 55.522 56.100 -0.010 0.000 0.832 53 R CB 0.540 30.831 30.300 -0.015 0.000 1.139 53 R HN 0.345 nan 8.270 nan 0.000 0.457 54 R N 2.312 122.803 120.500 -0.016 0.000 2.539 54 R HA 0.645 4.961 4.340 -0.040 0.000 0.275 54 R C 0.086 176.186 176.300 -0.333 0.000 1.077 54 R CA 0.246 56.302 56.100 -0.073 0.000 1.097 54 R CB 1.355 31.730 30.300 0.125 0.000 1.018 54 R HN 0.899 nan 8.270 nan 0.000 0.483 55 G N 0.343 108.657 108.800 -0.810 0.000 2.356 55 G HA2 0.211 4.147 3.960 -0.040 0.000 0.281 55 G HA3 0.211 4.147 3.960 -0.040 0.000 0.281 55 G C -1.549 172.738 174.900 -1.022 0.000 1.246 55 G CA -0.803 43.505 45.100 -1.320 0.000 0.889 55 G HN 0.356 nan 8.290 nan 0.000 0.486 56 V N 1.631 121.204 119.914 -0.569 0.000 2.509 56 V HA 0.544 4.640 4.120 -0.040 0.000 0.284 56 V C 1.139 177.139 176.094 -0.157 0.000 1.047 56 V CA 0.018 62.170 62.300 -0.247 0.000 0.952 56 V CB 1.062 32.836 31.823 -0.082 0.000 0.988 56 V HN 1.209 nan 8.190 nan 0.000 0.469 57 S N 4.956 120.595 115.700 -0.102 0.000 2.584 57 S HA 0.164 4.610 4.470 -0.040 0.000 0.270 57 S C 1.192 175.762 174.600 -0.050 0.000 1.346 57 S CA -0.130 58.028 58.200 -0.070 0.000 1.018 57 S CB 0.700 63.872 63.200 -0.046 0.000 0.899 57 S HN 0.742 nan 8.310 nan 0.000 0.542 58 R N 0.572 121.047 120.500 -0.041 0.000 2.096 58 R HA -0.142 4.174 4.340 -0.040 0.000 0.240 58 R C 2.495 178.778 176.300 -0.028 0.000 1.139 58 R CA 2.010 58.092 56.100 -0.031 0.000 0.952 58 R CB -0.836 29.448 30.300 -0.026 0.000 0.854 58 R HN 0.846 nan 8.270 nan 0.000 0.436 59 E N 0.545 120.730 120.200 -0.026 0.000 2.085 59 E HA -0.204 4.122 4.350 -0.040 0.000 0.194 59 E C 1.653 178.234 176.600 -0.031 0.000 0.994 59 E CA 1.864 58.249 56.400 -0.024 0.000 0.801 59 E CB -0.120 29.570 29.700 -0.018 0.000 0.743 59 E HN 0.649 nan 8.360 nan 0.000 0.453 60 E N -0.387 119.796 120.200 -0.029 0.000 2.072 60 E HA -0.052 4.274 4.350 -0.040 0.000 0.190 60 E C 2.353 178.939 176.600 -0.024 0.000 0.982 60 E CA 1.342 57.725 56.400 -0.029 0.000 0.803 60 E CB -0.240 29.454 29.700 -0.011 0.000 0.755 60 E HN 0.485 nan 8.360 nan 0.000 0.453 61 I N 1.334 121.892 120.570 -0.020 0.000 2.179 61 I HA -0.275 3.871 4.170 -0.040 0.000 0.242 61 I C 2.274 178.379 176.117 -0.021 0.000 1.088 61 I CA 1.298 62.590 61.300 -0.013 0.000 1.357 61 I CB -0.324 37.667 38.000 -0.014 0.000 1.051 61 I HN 0.112 nan 8.210 nan 0.000 0.409 62 E N 0.470 120.653 120.200 -0.028 0.000 2.118 62 E HA -0.267 4.059 4.350 -0.040 0.000 0.195 62 E C 2.288 178.865 176.600 -0.038 0.000 0.992 62 E CA 0.982 57.363 56.400 -0.032 0.000 0.804 62 E CB -0.141 29.541 29.700 -0.030 0.000 0.741 62 E HN 0.351 nan 8.360 nan 0.000 0.458 63 R N 1.169 121.641 120.500 -0.048 0.000 2.080 63 R HA -0.220 4.096 4.340 -0.040 0.000 0.236 63 R C 2.308 178.579 176.300 -0.050 0.000 1.137 63 R CA 1.956 58.015 56.100 -0.069 0.000 0.943 63 R CB -0.118 30.104 30.300 -0.129 0.000 0.846 63 R HN 0.149 nan 8.270 nan 0.000 0.431 64 E N -0.326 119.857 120.200 -0.029 0.000 2.051 64 E HA -0.151 4.175 4.350 -0.040 0.000 0.192 64 E C 1.895 178.487 176.600 -0.014 0.000 0.991 64 E CA 1.532 57.937 56.400 0.009 0.000 0.799 64 E CB 0.104 29.827 29.700 0.039 0.000 0.748 64 E HN 0.234 nan 8.360 nan 0.000 0.449 65 V N 2.000 121.898 119.914 -0.026 0.000 2.343 65 V HA -0.256 3.840 4.120 -0.040 0.000 0.247 65 V C 2.052 178.111 176.094 -0.059 0.000 1.051 65 V CA 1.919 64.192 62.300 -0.045 0.000 1.036 65 V CB -0.685 31.111 31.823 -0.044 0.000 0.654 65 V HN 0.321 nan 8.190 nan 0.000 0.451 66 N N -0.060 118.610 118.700 -0.050 0.000 2.244 66 N HA -0.038 4.678 4.740 -0.040 0.000 0.183 66 N C 1.705 177.182 175.510 -0.056 0.000 1.016 66 N CA 1.283 54.303 53.050 -0.050 0.000 0.866 66 N CB -0.235 38.228 38.487 -0.039 0.000 0.980 66 N HN 0.456 nan 8.380 nan 0.000 0.430 67 I N 0.526 121.061 120.570 -0.059 0.000 2.233 67 I HA -0.176 3.970 4.170 -0.040 0.000 0.243 67 I C 2.014 178.036 176.117 -0.159 0.000 1.093 67 I CA 0.617 61.870 61.300 -0.078 0.000 1.380 67 I CB -0.112 37.870 38.000 -0.031 0.000 1.067 67 I HN 0.032 nan 8.210 nan 0.000 0.413 68 L N 0.883 121.992 121.223 -0.190 0.000 2.042 68 L HA -0.225 4.091 4.340 -0.040 0.000 0.210 68 L C 2.792 179.567 176.870 -0.159 0.000 1.076 68 L CA 1.494 56.190 54.840 -0.241 0.000 0.749 68 L CB -0.678 41.278 42.059 -0.173 0.000 0.893 68 L HN 0.347 nan 8.230 nan 0.000 0.432 69 R N 0.244 120.676 120.500 -0.113 0.000 2.189 69 R HA -0.150 4.166 4.340 -0.040 0.000 0.223 69 R C 1.441 177.700 176.300 -0.068 0.000 1.092 69 R CA 1.280 57.324 56.100 -0.093 0.000 0.989 69 R CB -0.486 29.766 30.300 -0.080 0.000 0.876 69 R HN 0.459 nan 8.270 nan 0.000 0.457 70 E N 0.894 121.059 120.200 -0.059 0.000 2.435 70 E HA 0.110 4.436 4.350 -0.040 0.000 0.195 70 E C 0.188 176.812 176.600 0.039 0.000 1.029 70 E CA 0.183 56.571 56.400 -0.021 0.000 0.865 70 E CB 0.185 29.866 29.700 -0.031 0.000 0.833 70 E HN 0.341 nan 8.360 nan 0.000 0.510 71 I N 1.459 122.039 120.570 0.018 0.000 2.325 71 I HA 0.262 4.408 4.170 -0.040 0.000 0.291 71 I C 0.349 176.507 176.117 0.068 0.000 1.019 71 I CA -0.117 61.264 61.300 0.134 0.000 1.302 71 I CB 1.124 39.112 38.000 -0.020 0.000 1.401 71 I HN -0.073 nan 8.210 nan 0.000 0.485 72 R N 5.846 126.408 120.500 0.104 0.000 2.607 72 R HA 0.441 4.757 4.340 -0.040 0.000 0.278 72 R C -1.356 174.773 176.300 -0.285 0.000 1.637 72 R CA -0.616 55.451 56.100 -0.056 0.000 1.325 72 R CB 0.579 30.884 30.300 0.008 0.000 1.211 72 R HN 0.766 nan 8.270 nan 0.000 0.565 73 H N 3.657 122.456 119.070 -0.452 0.000 2.974 73 H HA 0.405 4.935 4.556 -0.043 0.000 0.366 73 H C -2.299 172.889 175.328 -0.233 0.000 1.155 73 H CA -1.792 53.932 56.048 -0.540 0.000 1.186 73 H CB 3.182 32.350 29.762 -0.990 0.000 1.799 73 H HN 0.265 nan 8.280 nan 0.000 0.541 74 P HA -0.056 nan 4.420 nan 0.000 0.225 74 P C 0.100 177.380 177.300 -0.033 0.000 1.148 74 P CA 1.036 63.997 63.100 -0.232 0.000 0.779 74 P CB 0.341 31.869 31.700 -0.286 0.000 0.780 75 N N -0.769 118.035 118.700 0.174 0.000 2.235 75 N HA 0.211 4.928 4.740 -0.040 0.000 0.209 75 N C 0.164 175.800 175.510 0.210 0.000 1.122 75 N CA -0.080 53.099 53.050 0.216 0.000 0.845 75 N CB 0.167 38.810 38.487 0.259 0.000 1.004 75 N HN 0.181 nan 8.380 nan 0.000 0.499 76 I N 1.197 121.884 120.570 0.195 0.000 2.647 76 I HA 0.351 4.497 4.170 -0.040 0.000 0.295 76 I C 0.090 176.293 176.117 0.143 0.000 1.078 76 I CA -1.405 60.019 61.300 0.207 0.000 1.048 76 I CB 2.143 40.274 38.000 0.217 0.000 1.239 76 I HN -0.056 nan 8.210 nan 0.000 0.421 77 I N 1.560 122.238 120.570 0.180 0.000 2.872 77 I HA 0.224 4.370 4.170 -0.040 0.000 0.291 77 I C 0.438 176.592 176.117 0.061 0.000 1.216 77 I CA 0.098 61.482 61.300 0.139 0.000 1.424 77 I CB 0.418 38.524 38.000 0.176 0.000 1.351 77 I HN 0.660 nan 8.210 nan 0.000 0.592 78 T N 4.389 118.983 114.554 0.065 0.000 2.895 78 T HA 0.600 4.926 4.350 -0.040 0.000 0.283 78 T C -0.552 174.100 174.700 -0.081 0.000 1.014 78 T CA -0.912 61.156 62.100 -0.053 0.000 1.037 78 T CB 1.895 70.702 68.868 -0.103 0.000 1.006 78 T HN 0.621 nan 8.240 nan 0.000 0.468 79 L N 2.449 123.554 121.223 -0.196 0.000 2.275 79 L HA 0.418 4.734 4.340 -0.040 0.000 0.288 79 L C 0.602 177.282 176.870 -0.317 0.000 1.046 79 L CA -0.086 54.660 54.840 -0.155 0.000 0.805 79 L CB 0.413 42.396 42.059 -0.126 0.000 1.193 79 L HN 0.789 nan 8.230 nan 0.000 0.426 80 H N 2.140 121.171 119.070 -0.065 0.000 2.615 80 H HA 0.342 4.874 4.556 -0.041 0.000 0.275 80 H C -0.413 174.837 175.328 -0.131 0.000 0.981 80 H CA -0.017 55.975 56.048 -0.094 0.000 1.252 80 H CB 1.228 30.896 29.762 -0.156 0.000 1.447 80 H HN 0.572 nan 8.280 nan 0.000 0.498 81 D N -0.236 120.129 120.400 -0.059 0.000 2.622 81 D HA 0.371 4.987 4.640 -0.040 0.000 0.255 81 D C -1.171 175.026 176.300 -0.171 0.000 1.246 81 D CA -0.488 53.428 54.000 -0.141 0.000 0.795 81 D CB 2.438 43.180 40.800 -0.097 0.000 1.369 81 D HN -0.075 nan 8.370 nan 0.000 0.425 82 I N 1.579 121.954 120.570 -0.326 0.000 2.499 82 I HA 0.443 4.589 4.170 -0.040 0.000 0.288 82 I C -0.925 174.899 176.117 -0.488 0.000 1.048 82 I CA -0.643 60.502 61.300 -0.258 0.000 1.062 82 I CB 1.624 39.509 38.000 -0.192 0.000 1.238 82 I HN 0.147 nan 8.210 nan 0.000 0.426 83 F N 3.386 123.268 119.950 -0.114 0.000 2.561 83 F HA 0.598 5.100 4.527 -0.040 0.000 0.321 83 F C 0.006 175.769 175.800 -0.063 0.000 1.065 83 F CA -0.655 57.299 58.000 -0.078 0.000 0.934 83 F CB 2.073 41.030 39.000 -0.071 0.000 1.215 83 F HN 0.370 nan 8.300 nan 0.000 0.471 84 E N 1.601 121.887 120.200 0.144 0.000 2.308 84 E HA 0.414 4.740 4.350 -0.040 0.000 0.275 84 E C -1.642 175.019 176.600 0.101 0.000 0.890 84 E CA -0.722 55.731 56.400 0.088 0.000 0.754 84 E CB 1.852 31.574 29.700 0.037 0.000 1.207 84 E HN 0.760 nan 8.360 nan 0.000 0.426 85 N N 1.034 119.785 118.700 0.086 0.000 3.201 85 N HA 0.212 4.928 4.740 -0.040 0.000 0.344 85 N C 0.442 175.982 175.510 0.049 0.000 1.465 85 N CA -0.674 52.419 53.050 0.072 0.000 0.731 85 N CB 0.507 39.043 38.487 0.082 0.000 1.677 85 N HN 0.182 nan 8.380 nan 0.000 0.631 86 K N -1.173 119.248 120.400 0.035 0.000 2.063 86 K HA -0.104 4.192 4.320 -0.040 0.000 0.208 86 K C 1.556 178.170 176.600 0.024 0.000 1.048 86 K CA 2.464 58.764 56.287 0.021 0.000 0.928 86 K CB -1.594 30.912 32.500 0.010 0.000 0.713 86 K HN 0.831 nan 8.250 nan 0.000 0.442 87 T N -3.277 111.300 114.554 0.038 0.000 3.015 87 T HA 0.232 4.558 4.350 -0.040 0.000 0.250 87 T C 0.058 174.793 174.700 0.058 0.000 1.057 87 T CA 0.122 62.246 62.100 0.040 0.000 1.066 87 T CB 0.086 68.980 68.868 0.043 0.000 0.959 87 T HN 0.389 nan 8.240 nan 0.000 0.488 88 D N 0.099 120.549 120.400 0.084 0.000 2.601 88 D HA 0.617 5.233 4.640 -0.040 0.000 0.230 88 D C -1.500 174.844 176.300 0.075 0.000 1.106 88 D CA -0.580 53.485 54.000 0.109 0.000 0.873 88 D CB 2.699 43.629 40.800 0.218 0.000 1.515 88 D HN -0.021 nan 8.370 nan 0.000 0.468 89 V N 1.681 121.627 119.914 0.052 0.000 2.394 89 V HA 0.446 4.543 4.120 -0.040 0.000 0.282 89 V C -0.437 175.642 176.094 -0.026 0.000 1.031 89 V CA -0.610 61.701 62.300 0.020 0.000 0.881 89 V CB 1.549 33.376 31.823 0.007 0.000 0.982 89 V HN 0.349 nan 8.190 nan 0.000 0.451 90 V N 6.718 126.590 119.914 -0.070 0.000 2.409 90 V HA 0.483 4.579 4.120 -0.040 0.000 0.291 90 V C -0.231 175.785 176.094 -0.131 0.000 1.020 90 V CA -0.530 61.616 62.300 -0.257 0.000 0.848 90 V CB 1.512 33.040 31.823 -0.490 0.000 0.990 90 V HN 0.612 nan 8.190 nan 0.000 0.430 91 L N 5.464 126.593 121.223 -0.158 0.000 2.296 91 L HA 0.564 4.880 4.340 -0.040 0.000 0.286 91 L C -0.565 176.224 176.870 -0.135 0.000 1.023 91 L CA -0.658 54.124 54.840 -0.097 0.000 0.812 91 L CB 1.699 43.728 42.059 -0.050 0.000 1.223 91 L HN 0.412 nan 8.230 nan 0.000 0.421 92 I N 5.207 125.694 120.570 -0.139 0.000 2.301 92 I HA 0.361 4.507 4.170 -0.040 0.000 0.292 92 I C 0.047 176.153 176.117 -0.017 0.000 1.046 92 I CA -0.044 61.128 61.300 -0.213 0.000 1.282 92 I CB 0.785 38.498 38.000 -0.479 0.000 1.409 92 I HN 0.472 nan 8.210 nan 0.000 0.484 93 L N 4.501 125.776 121.223 0.087 0.000 2.319 93 L HA 0.443 4.759 4.340 -0.040 0.000 0.267 93 L C 0.674 177.750 176.870 0.342 0.000 1.011 93 L CA -0.937 54.030 54.840 0.211 0.000 0.818 93 L CB 1.825 43.964 42.059 0.133 0.000 1.316 93 L HN 0.523 nan 8.230 nan 0.000 0.432 94 E N 1.532 121.959 120.200 0.378 0.000 2.529 94 E HA -0.015 4.311 4.350 -0.040 0.000 0.259 94 E C -0.906 175.784 176.600 0.150 0.000 0.966 94 E CA -0.466 56.098 56.400 0.274 0.000 0.937 94 E CB 0.791 30.639 29.700 0.246 0.000 0.923 94 E HN 0.294 nan 8.360 nan 0.000 0.468 95 L N 6.460 127.719 121.223 0.061 0.000 2.319 95 L HA 0.179 4.495 4.340 -0.040 0.000 0.280 95 L C -0.738 176.149 176.870 0.028 0.000 1.099 95 L CA -0.274 54.589 54.840 0.037 0.000 0.828 95 L CB 1.143 43.191 42.059 -0.018 0.000 1.150 95 L HN 0.366 nan 8.230 nan 0.000 0.442 96 V N 2.312 122.253 119.914 0.045 0.000 2.398 96 V HA 0.596 4.693 4.120 -0.040 0.000 0.286 96 V C 0.337 176.445 176.094 0.023 0.000 1.026 96 V CA 0.038 62.358 62.300 0.034 0.000 0.868 96 V CB 1.216 33.070 31.823 0.052 0.000 0.982 96 V HN 0.838 nan 8.190 nan 0.000 0.443 97 S N 3.251 118.954 115.700 0.005 0.000 2.559 97 S HA 0.277 4.723 4.470 -0.040 0.000 0.226 97 S C 1.594 176.192 174.600 -0.003 0.000 1.000 97 S CA 0.470 58.672 58.200 0.003 0.000 0.948 97 S CB 0.969 64.166 63.200 -0.005 0.000 0.870 97 S HN 1.109 nan 8.310 nan 0.000 0.497 98 G N 1.282 110.071 108.800 -0.019 0.000 3.042 98 G HA2 0.486 4.422 3.960 -0.040 0.000 0.212 98 G HA3 0.486 4.422 3.960 -0.040 0.000 0.212 98 G C 0.820 175.707 174.900 -0.020 0.000 1.166 98 G CA 0.170 45.245 45.100 -0.043 0.000 0.767 98 G HN 0.731 nan 8.290 nan 0.000 0.546 99 G N 0.137 108.942 108.800 0.009 0.000 2.698 99 G HA2 -0.222 3.714 3.960 -0.040 0.000 0.233 99 G HA3 -0.222 3.714 3.960 -0.040 0.000 0.233 99 G C -0.318 174.603 174.900 0.036 0.000 1.352 99 G CA -0.404 44.716 45.100 0.032 0.000 0.879 99 G HN 0.458 nan 8.290 nan 0.000 0.567 100 E N -0.096 120.141 120.200 0.061 0.000 2.338 100 E HA 0.325 4.651 4.350 -0.040 0.000 0.272 100 E C 1.530 178.184 176.600 0.090 0.000 1.029 100 E CA -0.262 56.189 56.400 0.084 0.000 0.872 100 E CB 1.350 31.111 29.700 0.102 0.000 1.015 100 E HN 0.602 nan 8.360 nan 0.000 0.417 101 L N 3.653 124.922 121.223 0.076 0.000 2.021 101 L HA -0.233 4.083 4.340 -0.040 0.000 0.215 101 L C 1.461 178.314 176.870 -0.027 0.000 1.074 101 L CA 1.927 56.743 54.840 -0.039 0.000 0.760 101 L CB -0.388 41.611 42.059 -0.100 0.000 0.889 101 L HN 0.648 nan 8.230 nan 0.000 0.433 102 F N -0.363 119.573 119.950 -0.024 0.000 2.502 102 F HA -0.121 4.383 4.527 -0.038 0.000 0.298 102 F C 2.129 177.921 175.800 -0.014 0.000 1.111 102 F CA 0.855 58.840 58.000 -0.026 0.000 1.445 102 F CB -0.331 38.659 39.000 -0.017 0.000 1.081 102 F HN 0.197 nan 8.300 nan 0.000 0.558 103 D N -0.137 120.361 120.400 0.164 0.000 2.097 103 D HA -0.192 4.425 4.640 -0.040 0.000 0.197 103 D C 2.005 178.349 176.300 0.072 0.000 0.984 103 D CA 1.047 55.107 54.000 0.101 0.000 0.826 103 D CB -0.628 40.229 40.800 0.096 0.000 0.973 103 D HN 0.233 nan 8.370 nan 0.000 0.460 104 F N 1.520 121.427 119.950 -0.071 0.000 2.134 104 F HA -0.130 4.372 4.527 -0.042 0.000 0.299 104 F C 2.063 177.779 175.800 -0.140 0.000 1.097 104 F CA 1.180 59.115 58.000 -0.108 0.000 1.264 104 F CB -0.318 38.590 39.000 -0.154 0.000 1.001 104 F HN -0.119 nan 8.300 nan 0.000 0.479 105 L N -0.032 121.030 121.223 -0.268 0.000 2.083 105 L HA -0.176 4.140 4.340 -0.040 0.000 0.209 105 L C 2.800 179.515 176.870 -0.259 0.000 1.083 105 L CA 1.051 55.670 54.840 -0.368 0.000 0.752 105 L CB -1.256 40.585 42.059 -0.363 0.000 0.899 105 L HN 0.273 nan 8.230 nan 0.000 0.433 106 A N 0.111 122.845 122.820 -0.145 0.000 1.972 106 A HA -0.210 4.086 4.320 -0.040 0.000 0.219 106 A C 2.097 179.610 177.584 -0.119 0.000 1.169 106 A CA 1.575 53.560 52.037 -0.087 0.000 0.635 106 A CB -0.366 18.623 19.000 -0.019 0.000 0.810 106 A HN 0.470 nan 8.150 nan 0.000 0.446 107 E N -0.022 120.076 120.200 -0.170 0.000 2.358 107 E HA -0.021 4.305 4.350 -0.040 0.000 0.195 107 E C 0.405 176.874 176.600 -0.218 0.000 1.010 107 E CA 0.185 56.485 56.400 -0.168 0.000 0.856 107 E CB 0.054 29.662 29.700 -0.153 0.000 0.795 107 E HN 0.502 nan 8.360 nan 0.000 0.504 108 K N 0.840 121.056 120.400 -0.307 0.000 2.276 108 K HA 0.198 4.494 4.320 -0.040 0.000 0.259 108 K C 0.238 176.750 176.600 -0.148 0.000 1.001 108 K CA 0.220 56.346 56.287 -0.268 0.000 0.927 108 K CB 0.613 32.925 32.500 -0.313 0.000 0.969 108 K HN 0.011 nan 8.250 nan 0.000 0.490 109 E N 0.238 120.373 120.200 -0.109 0.000 2.171 109 E HA 0.270 4.596 4.350 -0.040 0.000 0.271 109 E C -0.239 176.327 176.600 -0.056 0.000 0.916 109 E CA -0.798 55.560 56.400 -0.069 0.000 0.774 109 E CB 1.223 30.892 29.700 -0.051 0.000 1.128 109 E HN 0.535 nan 8.360 nan 0.000 0.403 110 S N -0.058 115.615 115.700 -0.045 0.000 3.706 110 S HA -0.163 4.283 4.470 -0.040 0.000 0.363 110 S C 0.305 174.885 174.600 -0.032 0.000 0.999 110 S CA 0.523 58.703 58.200 -0.033 0.000 1.143 110 S CB -1.713 61.472 63.200 -0.025 0.000 0.902 110 S HN 1.250 nan 8.310 nan 0.000 0.476 111 L N 3.085 124.283 121.223 -0.042 0.000 2.562 111 L HA 0.362 4.678 4.340 -0.040 0.000 0.271 111 L C 0.947 177.808 176.870 -0.015 0.000 1.167 111 L CA 1.152 55.972 54.840 -0.033 0.000 0.917 111 L CB 0.153 42.179 42.059 -0.056 0.000 1.187 111 L HN 0.478 nan 8.230 nan 0.000 0.482 112 T N 0.180 114.734 114.554 0.001 0.000 2.944 112 T HA 0.289 4.615 4.350 -0.040 0.000 0.284 112 T C 0.821 175.537 174.700 0.027 0.000 1.010 112 T CA -0.215 61.890 62.100 0.008 0.000 1.025 112 T CB 1.140 70.011 68.868 0.005 0.000 1.079 112 T HN 0.733 nan 8.240 nan 0.000 0.516 113 E N 0.365 120.592 120.200 0.045 0.000 2.085 113 E HA -0.224 4.103 4.350 -0.040 0.000 0.194 113 E C 1.165 177.806 176.600 0.069 0.000 0.994 113 E CA 1.635 58.094 56.400 0.097 0.000 0.801 113 E CB -0.095 29.690 29.700 0.142 0.000 0.743 113 E HN 0.692 nan 8.360 nan 0.000 0.453 114 D N 0.479 120.893 120.400 0.022 0.000 2.117 114 D HA -0.161 4.455 4.640 -0.040 0.000 0.197 114 D C 1.790 178.046 176.300 -0.073 0.000 0.987 114 D CA 1.108 55.081 54.000 -0.045 0.000 0.829 114 D CB -0.188 40.587 40.800 -0.041 0.000 0.961 114 D HN 0.362 nan 8.370 nan 0.000 0.460 115 E N 0.742 120.924 120.200 -0.029 0.000 2.077 115 E HA -0.119 4.207 4.350 -0.040 0.000 0.193 115 E C 2.124 178.750 176.600 0.043 0.000 0.989 115 E CA 0.987 57.377 56.400 -0.015 0.000 0.800 115 E CB -0.041 29.684 29.700 0.040 0.000 0.746 115 E HN 0.185 nan 8.360 nan 0.000 0.452 116 A N 0.896 123.764 122.820 0.080 0.000 1.902 116 A HA -0.170 4.126 4.320 -0.040 0.000 0.217 116 A C 2.358 179.973 177.584 0.051 0.000 1.181 116 A CA 1.828 53.945 52.037 0.132 0.000 0.623 116 A CB -0.887 18.170 19.000 0.096 0.000 0.818 116 A HN 0.195 nan 8.150 nan 0.000 0.443 117 T N 0.177 114.672 114.554 -0.099 0.000 2.929 117 T HA -0.145 4.181 4.350 -0.040 0.000 0.271 117 T C 1.929 176.452 174.700 -0.295 0.000 1.085 117 T CA 1.388 63.282 62.100 -0.344 0.000 1.125 117 T CB -0.213 68.257 68.868 -0.663 0.000 0.874 117 T HN 0.491 nan 8.240 nan 0.000 0.494 118 Q N 0.074 119.721 119.800 -0.254 0.000 2.079 118 Q HA -0.020 4.296 4.340 -0.040 0.000 0.200 118 Q C 2.025 177.822 176.000 -0.338 0.000 0.974 118 Q CA 1.235 56.836 55.803 -0.337 0.000 0.840 118 Q CB -0.368 28.097 28.738 -0.454 0.000 0.898 118 Q HN 0.553 nan 8.270 nan 0.000 0.430 119 F N 0.496 120.393 119.950 -0.089 0.000 2.163 119 F HA -0.155 4.357 4.527 -0.025 0.000 0.297 119 F C 2.233 177.999 175.800 -0.056 0.000 1.094 119 F CA 0.522 58.483 58.000 -0.065 0.000 1.290 119 F CB -0.662 38.299 39.000 -0.065 0.000 1.017 119 F HN 0.060 nan 8.300 nan 0.000 0.483 120 L N 0.743 122.020 121.223 0.089 0.000 2.046 120 L HA -0.197 4.119 4.340 -0.040 0.000 0.208 120 L C 2.361 179.224 176.870 -0.011 0.000 1.077 120 L CA 1.804 56.669 54.840 0.042 0.000 0.747 120 L CB -0.793 41.252 42.059 -0.022 0.000 0.896 120 L HN -0.020 nan 8.230 nan 0.000 0.432 121 K N -0.349 119.991 120.400 -0.099 0.000 2.103 121 K HA -0.196 4.100 4.320 -0.040 0.000 0.207 121 K C 2.074 178.660 176.600 -0.024 0.000 1.048 121 K CA 1.779 58.009 56.287 -0.096 0.000 0.930 121 K CB -0.277 32.126 32.500 -0.161 0.000 0.716 121 K HN 0.568 nan 8.250 nan 0.000 0.444 122 Q N -0.305 119.492 119.800 -0.006 0.000 2.124 122 Q HA -0.089 4.227 4.340 -0.040 0.000 0.202 122 Q C 2.154 178.201 176.000 0.079 0.000 0.977 122 Q CA 1.677 57.507 55.803 0.044 0.000 0.850 122 Q CB -0.139 28.633 28.738 0.056 0.000 0.901 122 Q HN 0.365 nan 8.270 nan 0.000 0.429 123 I N 0.583 121.202 120.570 0.081 0.000 2.252 123 I HA -0.286 3.860 4.170 -0.040 0.000 0.245 123 I C 2.115 178.267 176.117 0.058 0.000 1.102 123 I CA 1.014 62.361 61.300 0.077 0.000 1.385 123 I CB -0.220 37.838 38.000 0.096 0.000 1.064 123 I HN 0.191 nan 8.210 nan 0.000 0.414 124 L N 0.167 121.430 121.223 0.067 0.000 2.046 124 L HA -0.235 4.081 4.340 -0.040 0.000 0.208 124 L C 2.161 179.070 176.870 0.066 0.000 1.077 124 L CA 1.221 56.105 54.840 0.074 0.000 0.747 124 L CB -0.815 41.302 42.059 0.097 0.000 0.896 124 L HN 0.267 nan 8.230 nan 0.000 0.432 125 D N 0.341 120.780 120.400 0.064 0.000 2.097 125 D HA -0.142 4.474 4.640 -0.040 0.000 0.195 125 D C 2.151 178.436 176.300 -0.026 0.000 0.989 125 D CA 1.607 55.660 54.000 0.088 0.000 0.827 125 D CB -0.444 40.453 40.800 0.162 0.000 0.966 125 D HN 0.333 nan 8.370 nan 0.000 0.456 126 G N 0.636 109.406 108.800 -0.049 0.000 2.418 126 G HA2 -0.208 3.728 3.960 -0.040 0.000 0.217 126 G HA3 -0.208 3.728 3.960 -0.040 0.000 0.217 126 G C 1.843 176.695 174.900 -0.080 0.000 1.158 126 G CA 0.823 45.812 45.100 -0.185 0.000 0.771 126 G HN 0.253 nan 8.290 nan 0.000 0.545 127 V N 0.516 120.393 119.914 -0.061 0.000 2.515 127 V HA -0.166 3.930 4.120 -0.040 0.000 0.250 127 V C 2.455 178.397 176.094 -0.253 0.000 1.058 127 V CA 1.845 64.031 62.300 -0.189 0.000 1.064 127 V CB -0.559 31.111 31.823 -0.255 0.000 0.675 127 V HN 0.569 nan 8.190 nan 0.000 0.461 128 H N -0.730 118.246 119.070 -0.156 0.000 2.353 128 H HA -0.244 4.294 4.556 -0.029 0.000 0.300 128 H C 2.304 177.624 175.328 -0.014 0.000 1.090 128 H CA 2.430 58.439 56.048 -0.066 0.000 1.327 128 H CB -0.173 29.592 29.762 0.005 0.000 1.383 128 H HN 0.517 nan 8.280 nan 0.000 0.508 129 Y N 1.295 121.557 120.300 -0.063 0.000 2.097 129 Y HA -0.223 4.302 4.550 -0.041 0.000 0.282 129 Y C 2.729 178.586 175.900 -0.071 0.000 1.152 129 Y CA 1.763 59.806 58.100 -0.095 0.000 1.136 129 Y CB -0.637 37.622 38.460 -0.335 0.000 0.975 129 Y HN 0.111 nan 8.280 nan 0.000 0.498 130 L N -0.687 120.534 121.223 -0.003 0.000 1.989 130 L HA -0.323 3.993 4.340 -0.040 0.000 0.211 130 L C 2.510 179.403 176.870 0.037 0.000 1.071 130 L CA 2.056 56.916 54.840 0.034 0.000 0.749 130 L CB -0.939 41.244 42.059 0.207 0.000 0.890 130 L HN 0.395 nan 8.230 nan 0.000 0.431 131 H N -0.978 118.016 119.070 -0.128 0.000 2.421 131 H HA -0.129 4.405 4.556 -0.038 0.000 0.298 131 H C 2.547 177.752 175.328 -0.205 0.000 1.087 131 H CA 1.056 57.016 56.048 -0.147 0.000 1.330 131 H CB 0.116 29.803 29.762 -0.124 0.000 1.388 131 H HN 0.442 nan 8.280 nan 0.000 0.526 132 S N 1.208 116.799 115.700 -0.181 0.000 2.419 132 S HA -0.124 4.323 4.470 -0.040 0.000 0.233 132 S C 1.574 176.063 174.600 -0.185 0.000 1.016 132 S CA 1.046 59.110 58.200 -0.226 0.000 0.974 132 S CB -0.077 62.952 63.200 -0.285 0.000 0.786 132 S HN 0.361 nan 8.310 nan 0.000 0.492 133 K N 0.523 120.795 120.400 -0.213 0.000 2.397 133 K HA 0.333 4.629 4.320 -0.040 0.000 0.202 133 K C -0.025 176.517 176.600 -0.096 0.000 1.022 133 K CA -0.239 55.943 56.287 -0.174 0.000 1.141 133 K CB 0.177 32.522 32.500 -0.259 0.000 0.857 133 K HN 0.258 nan 8.250 nan 0.000 0.514 134 R N 0.293 120.745 120.500 -0.081 0.000 3.776 134 R HA -0.172 4.145 4.340 -0.040 0.000 0.312 134 R C -0.638 175.635 176.300 -0.044 0.000 1.181 134 R CA 0.593 56.652 56.100 -0.068 0.000 0.836 134 R CB -2.432 27.839 30.300 -0.049 0.000 1.324 134 R HN 0.221 nan 8.270 nan 0.000 0.501 135 I N 1.250 121.812 120.570 -0.013 0.000 2.304 135 I HA 0.367 4.514 4.170 -0.040 0.000 0.291 135 I C 0.804 176.947 176.117 0.043 0.000 1.018 135 I CA -0.366 60.960 61.300 0.045 0.000 1.260 135 I CB 1.540 39.599 38.000 0.098 0.000 1.390 135 I HN 0.152 nan 8.210 nan 0.000 0.475 136 A N 5.393 128.150 122.820 -0.104 0.000 2.301 136 A HA 0.246 4.542 4.320 -0.040 0.000 0.298 136 A C 0.849 178.304 177.584 -0.215 0.000 1.185 136 A CA -0.367 51.456 52.037 -0.356 0.000 0.830 136 A CB 0.330 18.673 19.000 -1.096 0.000 1.112 136 A HN 0.854 nan 8.150 nan 0.000 0.508 137 H N 2.092 121.058 119.070 -0.173 0.000 2.333 137 H HA -0.112 4.420 4.556 -0.039 0.000 0.302 137 H C 0.224 175.564 175.328 0.020 0.000 1.075 137 H CA 2.394 58.391 56.048 -0.085 0.000 1.348 137 H CB -0.047 29.633 29.762 -0.136 0.000 1.393 137 H HN 0.846 nan 8.280 nan 0.000 0.509 138 F N -0.713 119.383 119.950 0.243 0.000 2.705 138 F HA -0.236 4.269 4.527 -0.038 0.000 0.413 138 F C 0.544 176.445 175.800 0.169 0.000 0.588 138 F CA 1.315 59.406 58.000 0.152 0.000 1.187 138 F CB -1.462 37.588 39.000 0.084 0.000 1.737 138 F HN 0.303 nan 8.300 nan 0.000 0.285 139 D N 0.724 121.415 120.400 0.486 0.000 2.837 139 D HA 0.323 4.939 4.640 -0.040 0.000 0.340 139 D C -0.174 176.270 176.300 0.240 0.000 1.451 139 D CA 0.008 54.202 54.000 0.323 0.000 0.798 139 D CB 0.032 40.965 40.800 0.221 0.000 1.169 139 D HN 0.106 nan 8.370 nan 0.000 0.449 140 L N 2.054 123.331 121.223 0.090 0.000 2.433 140 L HA 0.237 4.553 4.340 -0.040 0.000 0.275 140 L C 0.548 177.414 176.870 -0.007 0.000 1.128 140 L CA 0.456 55.219 54.840 -0.129 0.000 0.875 140 L CB 0.087 42.068 42.059 -0.131 0.000 1.171 140 L HN 0.082 nan 8.230 nan 0.000 0.463 141 K N 2.450 122.834 120.400 -0.027 0.000 2.607 141 K HA 0.430 4.726 4.320 -0.040 0.000 0.287 141 K C -2.807 173.769 176.600 -0.039 0.000 0.996 141 K CA -1.571 54.704 56.287 -0.021 0.000 0.876 141 K CB 1.362 33.860 32.500 -0.003 0.000 1.496 141 K HN -0.140 nan 8.250 nan 0.000 0.415 142 P HA -0.202 nan 4.420 nan 0.000 0.216 142 P C 0.259 177.562 177.300 0.006 0.000 1.150 142 P CA 1.563 64.593 63.100 -0.116 0.000 0.843 142 P CB 0.116 31.505 31.700 -0.518 0.000 0.787 143 E N -1.143 119.048 120.200 -0.015 0.000 2.265 143 E HA -0.113 4.213 4.350 -0.040 0.000 0.196 143 E C 1.099 177.726 176.600 0.044 0.000 0.996 143 E CA 0.776 57.189 56.400 0.022 0.000 0.832 143 E CB -0.666 29.042 29.700 0.014 0.000 0.756 143 E HN 0.286 nan 8.360 nan 0.000 0.491 144 N N 0.088 118.810 118.700 0.036 0.000 2.268 144 N HA 0.139 4.855 4.740 -0.040 0.000 0.204 144 N C -0.528 175.003 175.510 0.034 0.000 1.124 144 N CA 0.213 53.288 53.050 0.042 0.000 0.838 144 N CB 0.655 39.165 38.487 0.039 0.000 0.994 144 N HN 0.160 nan 8.380 nan 0.000 0.489 145 I N 1.467 122.073 120.570 0.059 0.000 2.371 145 I HA 0.261 4.407 4.170 -0.040 0.000 0.282 145 I C -0.104 176.064 176.117 0.085 0.000 1.031 145 I CA -0.238 61.110 61.300 0.080 0.000 1.180 145 I CB 0.677 38.754 38.000 0.127 0.000 1.336 145 I HN -0.268 nan 8.210 nan 0.000 0.467 146 M N 5.816 125.457 119.600 0.069 0.000 2.753 146 M HA 0.614 5.070 4.480 -0.040 0.000 0.299 146 M C -0.452 175.859 176.300 0.018 0.000 1.219 146 M CA -0.731 54.598 55.300 0.049 0.000 0.900 146 M CB 1.873 34.509 32.600 0.059 0.000 1.628 146 M HN 0.322 nan 8.290 nan 0.000 0.502 147 L N 0.876 122.088 121.223 -0.019 0.000 2.346 147 L HA 0.317 4.633 4.340 -0.040 0.000 0.274 147 L C 0.918 177.765 176.870 -0.038 0.000 1.007 147 L CA -0.592 54.212 54.840 -0.060 0.000 0.818 147 L CB 1.922 43.872 42.059 -0.182 0.000 1.284 147 L HN 0.563 nan 8.230 nan 0.000 0.424 148 L N 1.020 122.225 121.223 -0.030 0.000 2.027 148 L HA 0.087 4.403 4.340 -0.040 0.000 0.206 148 L C 0.283 177.130 176.870 -0.038 0.000 1.074 148 L CA 1.975 56.803 54.840 -0.020 0.000 0.745 148 L CB -0.012 42.038 42.059 -0.014 0.000 0.898 148 L HN 0.654 nan 8.230 nan 0.000 0.433 149 D N -1.369 118.992 120.400 -0.065 0.000 2.764 149 D HA 0.121 4.737 4.640 -0.040 0.000 0.227 149 D C 0.117 176.344 176.300 -0.123 0.000 1.347 149 D CA -0.212 53.747 54.000 -0.068 0.000 0.953 149 D CB 1.330 42.101 40.800 -0.048 0.000 1.476 149 D HN 0.360 nan 8.370 nan 0.000 0.585 150 K N 2.028 122.348 120.400 -0.133 0.000 2.426 150 K HA 0.134 4.430 4.320 -0.040 0.000 0.193 150 K C -0.118 176.433 176.600 -0.082 0.000 1.028 150 K CA 0.168 56.310 56.287 -0.242 0.000 1.047 150 K CB 0.035 32.430 32.500 -0.176 0.000 0.821 150 K HN 0.077 nan 8.250 nan 0.000 0.513 151 N N 1.297 119.984 118.700 -0.022 0.000 2.994 151 N HA 0.137 4.853 4.740 -0.040 0.000 0.306 151 N C -1.658 173.860 175.510 0.012 0.000 1.348 151 N CA -0.388 52.677 53.050 0.026 0.000 1.109 151 N CB 1.236 39.738 38.487 0.025 0.000 1.415 151 N HN -0.075 nan 8.380 nan 0.000 0.529 152 V N 0.819 120.736 119.914 0.004 0.000 3.007 152 V HA 0.305 4.401 4.120 -0.040 0.000 0.311 152 V C -1.431 174.680 176.094 0.028 0.000 1.120 152 V CA -1.364 60.938 62.300 0.003 0.000 0.980 152 V CB 2.411 34.221 31.823 -0.023 0.000 1.033 152 V HN 0.119 nan 8.190 nan 0.000 0.429 153 P HA -0.102 nan 4.420 nan 0.000 0.216 153 P C 0.397 177.720 177.300 0.038 0.000 1.153 153 P CA 1.849 64.972 63.100 0.037 0.000 0.858 153 P CB 0.098 31.803 31.700 0.010 0.000 0.789 154 N N 0.240 118.938 118.700 -0.004 0.000 2.804 154 N HA 0.406 5.122 4.740 -0.040 0.000 0.251 154 N C -2.874 172.613 175.510 -0.038 0.000 1.250 154 N CA -1.326 51.699 53.050 -0.042 0.000 0.820 154 N CB -0.172 38.259 38.487 -0.094 0.000 1.156 154 N HN 0.066 nan 8.380 nan 0.000 0.512 155 P HA 0.146 nan 4.420 nan 0.000 0.266 155 P C -0.326 176.997 177.300 0.039 0.000 1.195 155 P CA -0.121 62.951 63.100 -0.046 0.000 0.768 155 P CB 0.663 32.206 31.700 -0.262 0.000 0.838 156 R N 3.152 123.649 120.500 -0.004 0.000 2.312 156 R HA 0.314 4.630 4.340 -0.040 0.000 0.311 156 R C -0.046 176.281 176.300 0.045 0.000 1.004 156 R CA -0.813 55.298 56.100 0.019 0.000 0.902 156 R CB 0.497 30.792 30.300 -0.009 0.000 1.073 156 R HN 0.430 nan 8.270 nan 0.000 0.457 157 I N 4.422 125.047 120.570 0.091 0.000 2.648 157 I HA 0.055 4.201 4.170 -0.040 0.000 0.284 157 I C 0.211 176.378 176.117 0.083 0.000 1.153 157 I CA 0.533 61.890 61.300 0.096 0.000 1.426 157 I CB 0.727 38.806 38.000 0.132 0.000 1.381 157 I HN 0.388 nan 8.210 nan 0.000 0.571 158 K N 7.547 127.996 120.400 0.081 0.000 2.545 158 K HA 0.479 4.775 4.320 -0.040 0.000 0.252 158 K C -0.813 175.860 176.600 0.122 0.000 0.948 158 K CA -0.706 55.644 56.287 0.105 0.000 0.827 158 K CB 2.238 34.794 32.500 0.093 0.000 1.128 158 K HN 0.435 nan 8.250 nan 0.000 0.429 159 L N 4.919 126.236 121.223 0.158 0.000 2.380 159 L HA 0.457 4.773 4.340 -0.040 0.000 0.273 159 L C 0.847 177.877 176.870 0.268 0.000 1.138 159 L CA -0.481 54.452 54.840 0.155 0.000 0.832 159 L CB 0.173 42.315 42.059 0.137 0.000 1.124 159 L HN 0.562 nan 8.230 nan 0.000 0.454 160 I N -1.535 119.155 120.570 0.200 0.000 3.294 160 I HA 0.616 4.762 4.170 -0.040 0.000 0.311 160 I C -0.703 175.523 176.117 0.181 0.000 1.111 160 I CA -0.845 60.612 61.300 0.262 0.000 0.976 160 I CB 1.853 39.964 38.000 0.185 0.000 1.260 160 I HN 0.501 nan 8.210 nan 0.000 0.474 161 D N 1.087 121.609 120.400 0.202 0.000 3.729 161 D HA -0.213 4.403 4.640 -0.040 0.000 0.242 161 D C -0.802 175.377 176.300 -0.201 0.000 1.091 161 D CA 0.662 54.714 54.000 0.087 0.000 1.096 161 D CB -0.786 40.062 40.800 0.079 0.000 0.901 161 D HN 0.560 nan 8.370 nan 0.000 0.416 162 F N 0.448 120.368 119.950 -0.051 0.000 2.713 162 F HA 0.357 4.859 4.527 -0.042 0.000 0.294 162 F C 2.227 177.970 175.800 -0.094 0.000 1.152 162 F CA 0.190 58.091 58.000 -0.165 0.000 1.385 162 F CB 0.506 39.464 39.000 -0.069 0.000 0.981 162 F HN 0.361 nan 8.300 nan 0.000 0.514 163 G N 1.055 109.876 108.800 0.034 0.000 2.448 163 G HA2 -0.199 3.737 3.960 -0.040 0.000 0.219 163 G HA3 -0.199 3.737 3.960 -0.040 0.000 0.219 163 G C 1.385 176.315 174.900 0.051 0.000 1.127 163 G CA 1.190 46.325 45.100 0.057 0.000 0.766 163 G HN 0.580 nan 8.290 nan 0.000 0.552 164 I N -2.633 117.967 120.570 0.050 0.000 4.050 164 I HA 0.671 4.817 4.170 -0.040 0.000 0.327 164 I C 0.886 177.195 176.117 0.319 0.000 1.473 164 I CA -0.821 60.572 61.300 0.154 0.000 1.124 164 I CB 0.490 38.589 38.000 0.164 0.000 1.129 164 I HN 0.017 nan 8.210 nan 0.000 0.428 165 A N 1.369 124.289 122.820 0.166 0.000 2.498 165 A HA 0.421 4.717 4.320 -0.040 0.000 0.239 165 A C -0.846 176.899 177.584 0.269 0.000 1.068 165 A CA 0.724 52.912 52.037 0.253 0.000 0.766 165 A CB -0.259 18.867 19.000 0.210 0.000 1.003 165 A HN 0.636 nan 8.150 nan 0.000 0.497 166 H N 0.570 119.797 119.070 0.261 0.000 2.851 166 H HA 0.391 4.922 4.556 -0.040 0.000 0.372 166 H C -0.450 174.954 175.328 0.126 0.000 1.158 166 H CA -0.774 55.402 56.048 0.214 0.000 1.159 166 H CB 1.267 31.220 29.762 0.319 0.000 1.757 166 H HN 0.556 nan 8.280 nan 0.000 0.546 167 K N 2.228 122.743 120.400 0.191 0.000 2.368 167 K HA 0.172 4.468 4.320 -0.040 0.000 0.282 167 K C -0.373 176.300 176.600 0.123 0.000 1.035 167 K CA -0.240 56.112 56.287 0.108 0.000 0.973 167 K CB 0.654 33.190 32.500 0.060 0.000 0.957 167 K HN 0.425 nan 8.250 nan 0.000 0.474 168 I N 3.351 123.957 120.570 0.061 0.000 2.321 168 I HA 0.117 4.263 4.170 -0.040 0.000 0.291 168 I C 0.661 176.792 176.117 0.022 0.000 0.998 168 I CA -0.097 61.232 61.300 0.048 0.000 1.227 168 I CB 0.210 38.205 38.000 -0.008 0.000 1.368 168 I HN 0.837 nan 8.210 nan 0.000 0.466 180 T N 1.491 116.089 114.554 0.074 0.000 2.928 180 T HA 0.411 4.737 4.350 -0.040 0.000 0.305 180 T C -0.604 174.154 174.700 0.097 0.000 1.035 180 T CA -0.063 62.091 62.100 0.091 0.000 1.145 180 T CB 0.845 69.803 68.868 0.151 0.000 0.963 180 T HN 0.391 nan 8.240 nan 0.000 0.545 181 P HA 0.214 nan 4.420 nan 0.000 0.261 181 P C 0.739 178.028 177.300 -0.019 0.000 1.268 181 P CA 0.118 63.236 63.100 0.030 0.000 0.833 181 P CB 0.284 31.988 31.700 0.007 0.000 1.231 182 E N -0.533 119.614 120.200 -0.089 0.000 2.267 182 E HA -0.125 4.201 4.350 -0.040 0.000 0.197 182 E C 0.473 176.731 176.600 -0.569 0.000 0.998 182 E CA 1.078 57.249 56.400 -0.381 0.000 0.830 182 E CB -0.346 28.972 29.700 -0.636 0.000 0.751 182 E HN 0.393 nan 8.360 nan 0.000 0.491 183 F N -0.777 119.167 119.950 -0.009 0.000 2.682 183 F HA 0.150 4.653 4.527 -0.040 0.000 0.308 183 F C 0.399 176.190 175.800 -0.015 0.000 1.093 183 F CA -0.367 57.626 58.000 -0.011 0.000 1.244 183 F CB 0.730 39.723 39.000 -0.012 0.000 1.052 183 F HN -0.262 nan 8.300 nan 0.000 0.573 184 V N 1.375 121.349 119.914 0.100 0.000 2.649 184 V HA 0.519 4.615 4.120 -0.040 0.000 0.292 184 V C 0.676 176.783 176.094 0.022 0.000 1.055 184 V CA -1.113 61.220 62.300 0.055 0.000 1.023 184 V CB 0.846 32.691 31.823 0.037 0.000 0.992 184 V HN 0.190 nan 8.190 nan 0.000 0.480 185 A N 6.390 129.218 122.820 0.013 0.000 2.366 185 A HA 0.484 4.780 4.320 -0.040 0.000 0.249 185 A C -1.260 176.324 177.584 0.001 0.000 1.084 185 A CA -1.090 50.949 52.037 0.003 0.000 0.794 185 A CB -0.101 18.897 19.000 -0.003 0.000 1.034 185 A HN 0.716 nan 8.150 nan 0.000 0.491 186 P HA -0.216 nan 4.420 nan 0.000 0.216 186 P C 1.270 178.579 177.300 0.015 0.000 1.150 186 P CA 1.704 64.806 63.100 0.004 0.000 0.843 186 P CB 0.073 31.773 31.700 0.001 0.000 0.787 187 E N -0.024 120.183 120.200 0.012 0.000 2.204 187 E HA -0.132 4.194 4.350 -0.040 0.000 0.194 187 E C 1.918 178.545 176.600 0.045 0.000 0.989 187 E CA 1.074 57.492 56.400 0.029 0.000 0.824 187 E CB -1.058 28.649 29.700 0.012 0.000 0.756 187 E HN 0.297 nan 8.360 nan 0.000 0.477 188 I N 1.107 121.680 120.570 0.005 0.000 2.277 188 I HA -0.188 3.958 4.170 -0.040 0.000 0.243 188 I C 2.556 178.709 176.117 0.061 0.000 1.094 188 I CA 0.530 61.829 61.300 -0.003 0.000 1.393 188 I CB -0.158 37.817 38.000 -0.042 0.000 1.078 188 I HN -0.073 nan 8.210 nan 0.000 0.417 189 V N 1.435 121.374 119.914 0.041 0.000 2.282 189 V HA -0.324 3.772 4.120 -0.040 0.000 0.249 189 V C 1.421 177.550 176.094 0.058 0.000 1.057 189 V CA 2.383 64.708 62.300 0.041 0.000 1.032 189 V CB -1.002 30.833 31.823 0.020 0.000 0.645 189 V HN 0.512 nan 8.190 nan 0.000 0.447 190 N N -1.650 117.088 118.700 0.064 0.000 2.383 190 N HA 0.047 4.763 4.740 -0.040 0.000 0.192 190 N C 0.130 175.697 175.510 0.094 0.000 1.141 190 N CA -0.216 52.868 53.050 0.058 0.000 0.851 190 N CB 0.031 38.539 38.487 0.036 0.000 0.976 190 N HN 0.538 nan 8.380 nan 0.000 0.465 191 Y N 2.489 122.778 120.300 -0.018 0.000 2.511 191 Y HA 0.060 4.586 4.550 -0.039 0.000 0.332 191 Y C -0.172 175.716 175.900 -0.022 0.000 1.177 191 Y CA -0.331 57.756 58.100 -0.022 0.000 1.422 191 Y CB 0.365 38.814 38.460 -0.019 0.000 1.271 191 Y HN 0.040 nan 8.280 nan 0.000 0.550 192 E N 8.009 127.871 120.200 -0.563 0.000 2.255 192 E HA 0.268 4.594 4.350 -0.040 0.000 0.256 192 E C -2.486 173.632 176.600 -0.803 0.000 0.887 192 E CA -2.173 53.905 56.400 -0.537 0.000 0.782 192 E CB 1.160 30.705 29.700 -0.259 0.000 1.214 192 E HN 0.501 nan 8.360 nan 0.000 0.417 193 P HA 0.071 nan 4.420 nan 0.000 0.269 193 P C -0.157 176.991 177.300 -0.253 0.000 1.215 193 P CA -0.195 62.587 63.100 -0.531 0.000 0.780 193 P CB 0.851 32.434 31.700 -0.196 0.000 0.898 194 L N 0.879 122.003 121.223 -0.166 0.000 2.456 194 L HA 0.474 4.790 4.340 -0.040 0.000 0.272 194 L C 1.326 178.244 176.870 0.081 0.000 1.189 194 L CA 0.441 55.244 54.840 -0.061 0.000 0.846 194 L CB 0.046 42.012 42.059 -0.155 0.000 1.111 194 L HN 0.631 nan 8.230 nan 0.000 0.475 195 G N 1.210 110.092 108.800 0.137 0.000 2.911 195 G HA2 0.383 4.319 3.960 -0.040 0.000 0.299 195 G HA3 0.383 4.319 3.960 -0.040 0.000 0.299 195 G C 0.372 175.233 174.900 -0.065 0.000 1.283 195 G CA -0.785 44.353 45.100 0.063 0.000 0.805 195 G HN 0.489 nan 8.290 nan 0.000 0.548 196 L N -0.003 121.083 121.223 -0.229 0.000 2.261 196 L HA -0.067 4.249 4.340 -0.040 0.000 0.216 196 L C 2.587 179.344 176.870 -0.189 0.000 1.114 196 L CA 1.286 55.850 54.840 -0.460 0.000 0.777 196 L CB -0.344 41.281 42.059 -0.722 0.000 0.910 196 L HN 0.536 nan 8.230 nan 0.000 0.440 197 E N 0.624 120.788 120.200 -0.060 0.000 2.204 197 E HA -0.181 4.145 4.350 -0.040 0.000 0.195 197 E C 2.302 178.966 176.600 0.106 0.000 0.990 197 E CA 1.170 57.593 56.400 0.039 0.000 0.821 197 E CB -0.273 29.445 29.700 0.029 0.000 0.750 197 E HN 0.488 nan 8.360 nan 0.000 0.477 198 A N 1.268 124.150 122.820 0.102 0.000 1.930 198 A HA -0.211 4.085 4.320 -0.040 0.000 0.217 198 A C 1.582 179.290 177.584 0.206 0.000 1.175 198 A CA 1.646 53.782 52.037 0.166 0.000 0.627 198 A CB -0.350 18.824 19.000 0.290 0.000 0.815 198 A HN 0.082 nan 8.150 nan 0.000 0.443 199 D N -0.485 119.997 120.400 0.137 0.000 2.144 199 D HA -0.129 4.487 4.640 -0.040 0.000 0.199 199 D C 1.920 178.334 176.300 0.190 0.000 0.984 199 D CA 1.130 55.232 54.000 0.169 0.000 0.834 199 D CB -0.240 40.703 40.800 0.239 0.000 0.955 199 D HN 0.269 nan 8.370 nan 0.000 0.465 200 M N -0.640 119.084 119.600 0.206 0.000 2.175 200 M HA -0.101 4.355 4.480 -0.040 0.000 0.264 200 M C 2.103 178.493 176.300 0.151 0.000 1.063 200 M CA 0.646 56.039 55.300 0.156 0.000 1.119 200 M CB -1.188 31.492 32.600 0.134 0.000 1.377 200 M HN 0.314 nan 8.290 nan 0.000 0.415 201 W N 1.509 122.824 121.300 0.025 0.000 2.335 201 W HA -0.179 4.458 4.660 -0.039 0.000 0.311 201 W C 1.946 178.485 176.519 0.033 0.000 1.213 201 W CA 1.906 59.258 57.345 0.012 0.000 1.274 201 W CB -0.597 28.858 29.460 -0.007 0.000 1.148 201 W HN 0.210 nan 8.180 nan 0.000 0.498 202 S N 1.328 117.221 115.700 0.323 0.000 2.382 202 S HA -0.199 4.247 4.470 -0.040 0.000 0.228 202 S C 1.866 176.518 174.600 0.085 0.000 1.027 202 S CA 1.706 60.033 58.200 0.212 0.000 0.991 202 S CB -0.564 62.757 63.200 0.203 0.000 0.823 202 S HN 0.279 nan 8.310 nan 0.000 0.469 203 I N 1.580 122.205 120.570 0.091 0.000 2.264 203 I HA -0.174 3.972 4.170 -0.040 0.000 0.248 203 I C 2.687 178.871 176.117 0.112 0.000 1.111 203 I CA 1.162 62.531 61.300 0.114 0.000 1.382 203 I CB -0.874 37.206 38.000 0.133 0.000 1.060 203 I HN 0.379 nan 8.210 nan 0.000 0.418 204 G N 0.509 109.295 108.800 -0.023 0.000 2.440 204 G HA2 -0.192 3.744 3.960 -0.040 0.000 0.218 204 G HA3 -0.192 3.744 3.960 -0.040 0.000 0.218 204 G C 1.676 176.514 174.900 -0.104 0.000 1.154 204 G CA 1.049 46.085 45.100 -0.107 0.000 0.767 204 G HN 0.269 nan 8.290 nan 0.000 0.552 205 V N 1.071 120.871 119.914 -0.189 0.000 2.358 205 V HA -0.099 3.997 4.120 -0.040 0.000 0.246 205 V C 2.765 178.891 176.094 0.054 0.000 1.047 205 V CA 1.364 63.589 62.300 -0.126 0.000 1.035 205 V CB -0.426 31.351 31.823 -0.077 0.000 0.658 205 V HN 0.374 nan 8.190 nan 0.000 0.452 206 I N 0.408 121.035 120.570 0.095 0.000 2.208 206 I HA -0.262 3.884 4.170 -0.040 0.000 0.245 206 I C 2.568 178.865 176.117 0.299 0.000 1.097 206 I CA 1.977 63.387 61.300 0.184 0.000 1.363 206 I CB -0.673 37.441 38.000 0.189 0.000 1.051 206 I HN 0.321 nan 8.210 nan 0.000 0.413 207 T N -0.316 114.414 114.554 0.294 0.000 2.746 207 T HA -0.256 4.070 4.350 -0.040 0.000 0.267 207 T C 1.760 176.668 174.700 0.347 0.000 1.039 207 T CA 1.476 63.786 62.100 0.350 0.000 1.142 207 T CB -0.489 68.641 68.868 0.438 0.000 0.866 207 T HN 0.386 nan 8.240 nan 0.000 0.444 208 Y N 1.041 121.452 120.300 0.185 0.000 2.145 208 Y HA -0.096 4.430 4.550 -0.040 0.000 0.286 208 Y C 2.211 178.250 175.900 0.232 0.000 1.145 208 Y CA 1.138 59.386 58.100 0.247 0.000 1.148 208 Y CB -0.199 38.299 38.460 0.063 0.000 0.981 208 Y HN 0.154 nan 8.280 nan 0.000 0.507 209 I N -0.798 120.027 120.570 0.424 0.000 2.439 209 I HA -0.227 3.919 4.170 -0.040 0.000 0.251 209 I C 2.117 178.433 176.117 0.332 0.000 1.139 209 I CA 0.828 62.304 61.300 0.294 0.000 1.438 209 I CB -0.175 37.906 38.000 0.135 0.000 1.085 209 I HN 0.351 nan 8.210 nan 0.000 0.427 210 L N 0.780 122.251 121.223 0.413 0.000 2.042 210 L HA -0.203 4.113 4.340 -0.040 0.000 0.210 210 L C 2.034 178.972 176.870 0.113 0.000 1.076 210 L CA 2.039 57.040 54.840 0.267 0.000 0.749 210 L CB -0.574 41.623 42.059 0.229 0.000 0.893 210 L HN 0.236 nan 8.230 nan 0.000 0.432 211 L N -1.491 119.790 121.223 0.096 0.000 2.509 211 L HA 0.035 4.351 4.340 -0.040 0.000 0.222 211 L C 1.921 178.649 176.870 -0.237 0.000 1.123 211 L CA 0.871 55.700 54.840 -0.019 0.000 0.856 211 L CB -0.355 41.727 42.059 0.038 0.000 0.985 211 L HN 0.507 nan 8.230 nan 0.000 0.456 212 S N -2.489 113.047 115.700 -0.274 0.000 2.663 212 S HA 0.230 4.676 4.470 -0.040 0.000 0.247 212 S C 1.482 175.889 174.600 -0.323 0.000 1.074 212 S CA 0.502 58.414 58.200 -0.479 0.000 0.955 212 S CB 1.037 63.709 63.200 -0.880 0.000 0.901 212 S HN 0.318 nan 8.310 nan 0.000 0.505 213 G N 1.384 110.097 108.800 -0.145 0.000 2.162 213 G HA2 -0.007 3.929 3.960 -0.040 0.000 0.260 213 G HA3 -0.007 3.929 3.960 -0.040 0.000 0.260 213 G C 0.185 174.979 174.900 -0.176 0.000 0.976 213 G CA 0.152 45.190 45.100 -0.104 0.000 0.655 213 G HN 1.488 nan 8.290 nan 0.000 0.533 214 A N -0.529 122.172 122.820 -0.199 0.000 2.355 214 A HA 0.864 5.160 4.320 -0.040 0.000 0.324 214 A C 0.215 177.868 177.584 0.115 0.000 1.117 214 A CA 0.591 52.546 52.037 -0.137 0.000 0.785 214 A CB 1.681 20.484 19.000 -0.329 0.000 1.254 214 A HN 1.443 nan 8.150 nan 0.000 0.453 215 S N 2.258 117.975 115.700 0.028 0.000 2.452 215 S HA 0.470 4.916 4.470 -0.040 0.000 0.284 215 S C -1.215 173.267 174.600 -0.197 0.000 1.171 215 S CA -1.503 56.673 58.200 -0.041 0.000 1.064 215 S CB 0.691 63.869 63.200 -0.037 0.000 0.967 215 S HN 0.529 nan 8.310 nan 0.000 0.484 216 P HA 0.003 nan 4.420 nan 0.000 0.219 216 P C 0.470 177.279 177.300 -0.818 0.000 1.150 216 P CA 1.164 63.561 63.100 -1.171 0.000 0.814 216 P CB -0.009 30.361 31.700 -2.217 0.000 0.787 217 F N -1.521 118.323 119.950 -0.176 0.000 2.678 217 F HA 0.253 4.755 4.527 -0.041 0.000 0.305 217 F C 1.112 176.902 175.800 -0.018 0.000 1.090 217 F CA -0.826 57.142 58.000 -0.054 0.000 1.272 217 F CB -0.625 38.374 39.000 -0.003 0.000 1.060 217 F HN -0.208 nan 8.300 nan 0.000 0.576 218 L N 1.484 122.757 121.223 0.083 0.000 2.513 218 L HA 0.425 4.741 4.340 -0.040 0.000 0.272 218 L C 0.603 177.511 176.870 0.064 0.000 1.187 218 L CA 0.172 55.053 54.840 0.067 0.000 0.895 218 L CB -0.167 41.910 42.059 0.030 0.000 1.147 218 L HN 0.150 nan 8.230 nan 0.000 0.483 219 G N 2.395 111.233 108.800 0.063 0.000 2.552 219 G HA2 0.490 4.426 3.960 -0.040 0.000 0.324 219 G HA3 0.490 4.426 3.960 -0.040 0.000 0.324 219 G C 0.387 175.311 174.900 0.039 0.000 1.217 219 G CA 0.148 45.280 45.100 0.053 0.000 0.989 219 G HN 0.773 nan 8.290 nan 0.000 0.490 220 E N -1.473 118.748 120.200 0.035 0.000 2.268 220 E HA 0.197 4.523 4.350 -0.040 0.000 0.195 220 E C 1.368 177.982 176.600 0.023 0.000 0.995 220 E CA 1.515 57.932 56.400 0.028 0.000 0.836 220 E CB -0.567 29.149 29.700 0.026 0.000 0.763 220 E HN 0.985 nan 8.360 nan 0.000 0.491 221 T N -4.950 109.618 114.554 0.023 0.000 2.896 221 T HA 0.467 4.793 4.350 -0.040 0.000 0.297 221 T C 0.709 175.419 174.700 0.018 0.000 1.108 221 T CA -0.147 61.964 62.100 0.017 0.000 1.004 221 T CB 2.098 70.974 68.868 0.014 0.000 1.159 221 T HN 0.018 nan 8.240 nan 0.000 0.499 222 K N 0.356 120.763 120.400 0.012 0.000 2.063 222 K HA -0.257 4.040 4.320 -0.040 0.000 0.208 222 K C 2.232 178.836 176.600 0.007 0.000 1.048 222 K CA 2.382 58.675 56.287 0.010 0.000 0.928 222 K CB -0.261 32.240 32.500 0.003 0.000 0.713 222 K HN 0.784 nan 8.250 nan 0.000 0.442 223 Q N 0.660 120.463 119.800 0.004 0.000 2.135 223 Q HA -0.201 4.115 4.340 -0.040 0.000 0.204 223 Q C 1.859 177.864 176.000 0.007 0.000 0.981 223 Q CA 1.997 57.801 55.803 0.001 0.000 0.856 223 Q CB -0.373 28.365 28.738 -0.000 0.000 0.902 223 Q HN 0.387 nan 8.270 nan 0.000 0.425 224 E N 0.055 120.265 120.200 0.017 0.000 2.077 224 E HA -0.165 4.161 4.350 -0.040 0.000 0.193 224 E C 1.614 178.240 176.600 0.044 0.000 0.989 224 E CA 1.721 58.139 56.400 0.030 0.000 0.800 224 E CB -0.025 29.695 29.700 0.034 0.000 0.746 224 E HN 0.580 nan 8.360 nan 0.000 0.452 225 T N 1.625 116.206 114.554 0.045 0.000 2.684 225 T HA -0.146 4.180 4.350 -0.040 0.000 0.267 225 T C 1.939 176.661 174.700 0.037 0.000 1.036 225 T CA 1.103 63.243 62.100 0.066 0.000 1.148 225 T CB -0.173 68.729 68.868 0.057 0.000 0.863 225 T HN 0.155 nan 8.240 nan 0.000 0.436 226 L N 0.555 121.779 121.223 0.001 0.000 2.056 226 L HA -0.095 4.221 4.340 -0.040 0.000 0.207 226 L C 2.939 179.780 176.870 -0.049 0.000 1.078 226 L CA 1.138 55.954 54.840 -0.040 0.000 0.749 226 L CB -1.088 40.946 42.059 -0.041 0.000 0.901 226 L HN 0.280 nan 8.230 nan 0.000 0.433 227 T N -0.338 114.206 114.554 -0.017 0.000 2.708 227 T HA -0.146 4.180 4.350 -0.040 0.000 0.266 227 T C 1.722 176.426 174.700 0.007 0.000 1.037 227 T CA 1.494 63.589 62.100 -0.010 0.000 1.146 227 T CB -0.267 68.605 68.868 0.007 0.000 0.865 227 T HN 0.294 nan 8.240 nan 0.000 0.435 228 N N 1.170 119.902 118.700 0.054 0.000 2.104 228 N HA -0.020 4.696 4.740 -0.040 0.000 0.190 228 N C 1.885 177.430 175.510 0.058 0.000 1.024 228 N CA 1.017 54.153 53.050 0.143 0.000 0.853 228 N CB -0.506 38.137 38.487 0.259 0.000 1.008 228 N HN 0.397 nan 8.380 nan 0.000 0.424 229 I N 0.044 120.524 120.570 -0.150 0.000 2.179 229 I HA -0.230 3.916 4.170 -0.040 0.000 0.242 229 I C 2.442 178.350 176.117 -0.347 0.000 1.088 229 I CA 0.966 61.968 61.300 -0.496 0.000 1.357 229 I CB -0.317 37.438 38.000 -0.408 0.000 1.051 229 I HN 0.090 nan 8.210 nan 0.000 0.409 230 S N 0.400 115.969 115.700 -0.218 0.000 2.382 230 S HA -0.112 4.334 4.470 -0.040 0.000 0.228 230 S C 1.991 176.533 174.600 -0.096 0.000 1.027 230 S CA 1.357 59.450 58.200 -0.179 0.000 0.991 230 S CB -0.165 62.958 63.200 -0.129 0.000 0.823 230 S HN 0.471 nan 8.310 nan 0.000 0.469 231 A N 0.229 123.029 122.820 -0.033 0.000 2.208 231 A HA 0.397 4.694 4.320 -0.040 0.000 0.209 231 A C 0.989 178.630 177.584 0.095 0.000 1.161 231 A CA 0.542 52.595 52.037 0.026 0.000 0.782 231 A CB -0.425 18.601 19.000 0.043 0.000 0.816 231 A HN 0.887 nan 8.150 nan 0.000 0.477 232 V N 0.340 120.329 119.914 0.125 0.000 5.830 232 V HA -0.220 3.876 4.120 -0.040 0.000 0.274 232 V C 0.024 176.397 176.094 0.466 0.000 0.632 232 V CA 1.092 63.608 62.300 0.360 0.000 0.594 232 V CB -2.426 29.623 31.823 0.376 0.000 0.249 232 V HN 0.828 nan 8.190 nan 0.000 0.697 233 N N 2.490 121.462 118.700 0.453 0.000 2.589 233 N HA 0.563 5.279 4.740 -0.040 0.000 0.232 233 N C -0.705 175.006 175.510 0.334 0.000 1.015 233 N CA -0.438 52.789 53.050 0.296 0.000 0.931 233 N CB 0.580 39.175 38.487 0.180 0.000 1.150 233 N HN 0.741 nan 8.380 nan 0.000 0.512 234 Y N -0.234 120.035 120.300 -0.053 0.000 2.655 234 Y HA 0.667 5.193 4.550 -0.040 0.000 0.336 234 Y C -1.490 174.232 175.900 -0.296 0.000 1.154 234 Y CA -1.118 56.783 58.100 -0.332 0.000 1.055 234 Y CB 1.438 39.394 38.460 -0.840 0.000 1.295 234 Y HN 0.089 nan 8.280 nan 0.000 0.465 235 D N 0.788 120.987 120.400 -0.335 0.000 2.581 235 D HA 0.282 4.898 4.640 -0.040 0.000 0.232 235 D C -1.550 174.589 176.300 -0.267 0.000 1.143 235 D CA -0.441 53.332 54.000 -0.379 0.000 0.881 235 D CB 2.261 42.990 40.800 -0.119 0.000 1.500 235 D HN 0.493 nan 8.370 nan 0.000 0.458 236 F N 1.278 121.132 119.950 -0.161 0.000 2.573 236 F HA 0.104 4.608 4.527 -0.039 0.000 0.349 236 F C 1.123 176.961 175.800 0.064 0.000 1.213 236 F CA -0.584 57.205 58.000 -0.351 0.000 1.300 236 F CB -0.224 38.457 39.000 -0.532 0.000 1.661 236 F HN -0.026 nan 8.300 nan 0.000 0.616 237 D N 2.308 122.951 120.400 0.406 0.000 2.586 237 D HA -0.122 4.494 4.640 -0.040 0.000 0.234 237 D C 1.520 177.996 176.300 0.294 0.000 1.132 237 D CA 0.449 54.638 54.000 0.315 0.000 0.860 237 D CB 0.824 41.830 40.800 0.343 0.000 1.159 237 D HN 0.713 nan 8.370 nan 0.000 0.490 238 E N 2.943 123.223 120.200 0.135 0.000 2.204 238 E HA -0.258 4.068 4.350 -0.040 0.000 0.195 238 E C 1.460 178.045 176.600 -0.026 0.000 0.990 238 E CA 1.112 57.560 56.400 0.080 0.000 0.821 238 E CB -0.045 29.675 29.700 0.033 0.000 0.750 238 E HN 0.637 nan 8.360 nan 0.000 0.477 239 E N -0.105 119.997 120.200 -0.162 0.000 2.097 239 E HA -0.242 4.084 4.350 -0.040 0.000 0.196 239 E C 1.133 177.470 176.600 -0.439 0.000 1.000 239 E CA 1.727 57.892 56.400 -0.392 0.000 0.804 239 E CB -0.101 29.191 29.700 -0.680 0.000 0.740 239 E HN 0.525 nan 8.360 nan 0.000 0.454 240 Y N -2.380 117.896 120.300 -0.039 0.000 2.524 240 Y HA 0.184 4.710 4.550 -0.040 0.000 0.270 240 Y C 1.079 176.712 175.900 -0.445 0.000 1.094 240 Y CA 0.033 57.974 58.100 -0.264 0.000 1.276 240 Y CB 0.330 38.560 38.460 -0.383 0.000 1.130 240 Y HN 0.016 nan 8.280 nan 0.000 0.536 241 F N -0.810 119.183 119.950 0.072 0.000 2.682 241 F HA 0.132 4.634 4.527 -0.042 0.000 0.308 241 F C 2.151 177.926 175.800 -0.042 0.000 1.093 241 F CA 0.039 58.037 58.000 -0.002 0.000 1.244 241 F CB -0.074 38.942 39.000 0.026 0.000 1.052 241 F HN -0.044 nan 8.300 nan 0.000 0.573 242 S N -0.062 115.692 115.700 0.090 0.000 2.400 242 S HA -0.192 4.254 4.470 -0.040 0.000 0.232 242 S C 1.075 175.684 174.600 0.015 0.000 1.025 242 S CA 1.679 59.904 58.200 0.041 0.000 0.993 242 S CB -0.456 62.749 63.200 0.008 0.000 0.808 242 S HN 0.409 nan 8.310 nan 0.000 0.478 243 N N 0.518 119.219 118.700 0.002 0.000 2.351 243 N HA 0.260 4.976 4.740 -0.040 0.000 0.254 243 N C -1.138 174.365 175.510 -0.011 0.000 1.241 243 N CA -0.080 52.965 53.050 -0.008 0.000 0.883 243 N CB 1.201 39.680 38.487 -0.013 0.000 1.202 243 N HN 0.205 nan 8.380 nan 0.000 0.512 244 T N 0.506 115.056 114.554 -0.006 0.000 2.897 244 T HA 0.240 4.566 4.350 -0.040 0.000 0.294 244 T C 0.677 175.344 174.700 -0.056 0.000 1.004 244 T CA -0.571 61.520 62.100 -0.016 0.000 1.106 244 T CB 0.847 69.747 68.868 0.053 0.000 0.949 244 T HN 0.266 nan 8.240 nan 0.000 0.520 245 S N 2.629 118.290 115.700 -0.065 0.000 2.579 245 S HA 0.098 4.544 4.470 -0.040 0.000 0.275 245 S C 1.181 175.684 174.600 -0.161 0.000 1.345 245 S CA -0.647 57.511 58.200 -0.070 0.000 1.031 245 S CB 0.691 63.895 63.200 0.007 0.000 0.892 245 S HN 0.619 nan 8.310 nan 0.000 0.529 246 E N 1.255 121.388 120.200 -0.112 0.000 2.153 246 E HA -0.071 4.255 4.350 -0.040 0.000 0.194 246 E C 1.823 178.344 176.600 -0.132 0.000 0.988 246 E CA 0.842 57.164 56.400 -0.130 0.000 0.811 246 E CB -0.448 29.212 29.700 -0.065 0.000 0.746 246 E HN 0.715 nan 8.360 nan 0.000 0.466 247 L N 0.325 121.495 121.223 -0.087 0.000 2.056 247 L HA -0.146 4.170 4.340 -0.040 0.000 0.207 247 L C 2.494 179.177 176.870 -0.311 0.000 1.078 247 L CA 1.085 55.923 54.840 -0.003 0.000 0.749 247 L CB -0.461 41.707 42.059 0.181 0.000 0.901 247 L HN 0.065 nan 8.230 nan 0.000 0.433 248 A N 0.088 122.376 122.820 -0.887 0.000 1.902 248 A HA -0.215 4.081 4.320 -0.040 0.000 0.217 248 A C 2.303 179.457 177.584 -0.718 0.000 1.181 248 A CA 1.624 52.762 52.037 -1.498 0.000 0.623 248 A CB -0.297 17.880 19.000 -1.371 0.000 0.818 248 A HN 0.315 nan 8.150 nan 0.000 0.443 249 K N -0.664 119.405 120.400 -0.552 0.000 2.097 249 K HA -0.157 4.139 4.320 -0.040 0.000 0.205 249 K C 1.809 178.271 176.600 -0.230 0.000 1.050 249 K CA 1.495 57.400 56.287 -0.637 0.000 0.938 249 K CB -0.218 31.725 32.500 -0.928 0.000 0.718 249 K HN 0.602 nan 8.250 nan 0.000 0.442 250 D N 0.332 120.661 120.400 -0.118 0.000 2.097 250 D HA -0.195 4.421 4.640 -0.040 0.000 0.195 250 D C 1.698 178.043 176.300 0.075 0.000 0.989 250 D CA 0.898 54.937 54.000 0.064 0.000 0.827 250 D CB -0.046 40.858 40.800 0.173 0.000 0.966 250 D HN 0.119 nan 8.370 nan 0.000 0.456 251 F N 0.815 120.603 119.950 -0.270 0.000 2.065 251 F HA -0.200 4.305 4.527 -0.037 0.000 0.298 251 F C 1.982 177.676 175.800 -0.177 0.000 1.112 251 F CA 1.650 59.358 58.000 -0.486 0.000 1.212 251 F CB -0.290 38.379 39.000 -0.551 0.000 0.975 251 F HN 0.032 nan 8.300 nan 0.000 0.476 252 I N 0.033 120.646 120.570 0.071 0.000 2.179 252 I HA -0.309 3.837 4.170 -0.040 0.000 0.242 252 I C 2.560 178.717 176.117 0.067 0.000 1.088 252 I CA 1.455 62.815 61.300 0.100 0.000 1.357 252 I CB -0.550 37.625 38.000 0.292 0.000 1.051 252 I HN 0.064 nan 8.210 nan 0.000 0.409 253 R N 0.516 121.134 120.500 0.197 0.000 2.127 253 R HA -0.136 4.181 4.340 -0.040 0.000 0.238 253 R C 2.239 178.587 176.300 0.080 0.000 1.134 253 R CA 1.165 57.389 56.100 0.206 0.000 0.975 253 R CB -0.286 30.157 30.300 0.237 0.000 0.865 253 R HN 0.382 nan 8.270 nan 0.000 0.447 254 R N 0.094 120.597 120.500 0.004 0.000 2.307 254 R HA 0.039 4.355 4.340 -0.040 0.000 0.199 254 R C 1.708 177.963 176.300 -0.075 0.000 1.000 254 R CA 0.540 56.626 56.100 -0.023 0.000 1.023 254 R CB 0.166 30.453 30.300 -0.021 0.000 0.908 254 R HN 0.226 nan 8.270 nan 0.000 0.473 255 L N -0.407 120.734 121.223 -0.137 0.000 2.467 255 L HA 0.136 4.452 4.340 -0.040 0.000 0.213 255 L C 0.752 177.557 176.870 -0.109 0.000 1.053 255 L CA 0.159 54.916 54.840 -0.138 0.000 0.847 255 L CB 0.256 42.166 42.059 -0.247 0.000 1.075 255 L HN 0.056 nan 8.230 nan 0.000 0.479 256 L N 3.086 124.182 121.223 -0.212 0.000 2.480 256 L HA 0.217 4.533 4.340 -0.040 0.000 0.243 256 L C -0.532 176.392 176.870 0.090 0.000 1.315 256 L CA -0.382 54.220 54.840 -0.396 0.000 1.231 256 L CB -0.226 41.415 42.059 -0.697 0.000 1.444 256 L HN 0.007 nan 8.230 nan 0.000 0.409 257 V N -2.371 117.711 119.914 0.281 0.000 2.823 257 V HA 0.393 4.489 4.120 -0.040 0.000 0.312 257 V C 0.768 177.057 176.094 0.326 0.000 1.072 257 V CA -1.019 61.451 62.300 0.283 0.000 0.937 257 V CB 2.428 34.347 31.823 0.160 0.000 1.013 257 V HN 0.358 nan 8.190 nan 0.000 0.430 258 K N 0.772 121.292 120.400 0.200 0.000 2.025 258 K HA -0.087 4.209 4.320 -0.040 0.000 0.207 258 K C 0.844 177.449 176.600 0.008 0.000 1.049 258 K CA 1.494 57.820 56.287 0.064 0.000 0.933 258 K CB 0.012 32.525 32.500 0.021 0.000 0.714 258 K HN 0.941 nan 8.250 nan 0.000 0.438 259 D N 0.642 121.061 120.400 0.032 0.000 2.346 259 D HA 0.027 4.644 4.640 -0.040 0.000 0.260 259 D C -1.907 174.406 176.300 0.022 0.000 1.252 259 D CA -2.047 51.958 54.000 0.008 0.000 0.895 259 D CB 1.519 42.327 40.800 0.013 0.000 1.097 259 D HN 0.017 nan 8.370 nan 0.000 0.489 260 P HA -0.129 nan 4.420 nan 0.000 0.218 260 P C 0.848 178.159 177.300 0.019 0.000 1.148 260 P CA 1.252 64.359 63.100 0.012 0.000 0.822 260 P CB 0.265 31.950 31.700 -0.025 0.000 0.784 261 K N -0.802 119.601 120.400 0.004 0.000 2.432 261 K HA -0.030 4.266 4.320 -0.040 0.000 0.196 261 K C 2.167 178.780 176.600 0.021 0.000 1.038 261 K CA 0.419 56.710 56.287 0.007 0.000 0.986 261 K CB -0.091 32.406 32.500 -0.005 0.000 0.782 261 K HN 0.067 nan 8.250 nan 0.000 0.485 262 R N 1.233 121.752 120.500 0.031 0.000 2.210 262 R HA 0.046 4.362 4.340 -0.040 0.000 0.203 262 R C 0.296 176.625 176.300 0.049 0.000 1.010 262 R CA 0.123 56.247 56.100 0.040 0.000 1.008 262 R CB 0.369 30.696 30.300 0.046 0.000 0.923 262 R HN 0.004 nan 8.270 nan 0.000 0.469 263 R N 0.878 121.412 120.500 0.057 0.000 2.643 263 R HA 0.070 4.386 4.340 -0.040 0.000 0.270 263 R C 0.524 176.847 176.300 0.038 0.000 1.061 263 R CA -0.115 56.018 56.100 0.056 0.000 1.107 263 R CB 0.619 30.970 30.300 0.084 0.000 0.999 263 R HN 0.097 nan 8.270 nan 0.000 0.460 267 A N 0.572 123.529 122.820 0.229 0.000 1.902 267 A HA -0.195 4.101 4.320 -0.040 0.000 0.217 267 A C 1.998 179.681 177.584 0.165 0.000 1.181 267 A CA 2.202 54.377 52.037 0.230 0.000 0.623 267 A CB -0.640 18.482 19.000 0.203 0.000 0.818 267 A HN 0.636 nan 8.150 nan 0.000 0.443 268 Q N -0.064 119.823 119.800 0.144 0.000 2.084 268 Q HA -0.167 4.149 4.340 -0.040 0.000 0.202 268 Q C 2.492 178.607 176.000 0.191 0.000 0.978 268 Q CA 1.916 57.803 55.803 0.141 0.000 0.844 268 Q CB -0.327 28.477 28.738 0.111 0.000 0.898 268 Q HN 0.845 nan 8.270 nan 0.000 0.426 269 S N 0.807 116.618 115.700 0.184 0.000 2.370 269 S HA -0.160 4.286 4.470 -0.040 0.000 0.226 269 S C 1.911 176.739 174.600 0.380 0.000 1.033 269 S CA 1.031 59.392 58.200 0.268 0.000 1.011 269 S CB -0.425 62.895 63.200 0.200 0.000 0.852 269 S HN 0.348 nan 8.310 nan 0.000 0.457 270 L N 0.667 122.033 121.223 0.239 0.000 2.291 270 L HA 0.114 4.430 4.340 -0.040 0.000 0.214 270 L C 2.332 179.287 176.870 0.142 0.000 1.120 270 L CA 0.914 55.848 54.840 0.157 0.000 0.799 270 L CB -0.282 41.817 42.059 0.066 0.000 0.925 270 L HN 0.301 nan 8.230 nan 0.000 0.446 271 E N -1.730 118.571 120.200 0.169 0.000 2.474 271 E HA 0.025 4.351 4.350 -0.040 0.000 0.195 271 E C 0.405 177.111 176.600 0.175 0.000 1.039 271 E CA 0.017 56.498 56.400 0.135 0.000 0.881 271 E CB -0.043 29.719 29.700 0.103 0.000 0.970 271 E HN 0.343 nan 8.360 nan 0.000 0.486 272 H N 0.813 119.997 119.070 0.190 0.000 2.897 272 H HA 0.056 4.587 4.556 -0.043 0.000 0.347 272 H C 0.911 176.366 175.328 0.212 0.000 1.068 272 H CA 0.454 56.651 56.048 0.248 0.000 1.426 272 H CB 1.099 31.134 29.762 0.456 0.000 1.410 272 H HN -0.106 nan 8.280 nan 0.000 0.597 273 S N 3.879 119.516 115.700 -0.104 0.000 2.402 273 S HA -0.198 4.248 4.470 -0.040 0.000 0.233 273 S C 1.727 176.473 174.600 0.244 0.000 1.030 273 S CA 1.182 59.405 58.200 0.039 0.000 1.003 273 S CB -0.278 62.892 63.200 -0.050 0.000 0.813 273 S HN 0.789 nan 8.310 nan 0.000 0.477 274 W N 2.183 123.666 121.300 0.305 0.000 2.358 274 W HA -0.029 4.618 4.660 -0.021 0.000 0.303 274 W C 1.570 178.110 176.519 0.036 0.000 1.208 274 W CA 0.727 58.179 57.345 0.178 0.000 1.274 274 W CB -0.297 29.269 29.460 0.176 0.000 1.138 274 W HN 0.150 nan 8.180 nan 0.000 0.515 275 I N 0.394 120.990 120.570 0.042 0.000 2.400 275 I HA -0.167 3.979 4.170 -0.040 0.000 0.248 275 I C 2.130 178.183 176.117 -0.108 0.000 1.109 275 I CA 1.221 62.404 61.300 -0.196 0.000 1.425 275 I CB -1.444 36.527 38.000 -0.049 0.000 1.094 275 I HN -0.024 nan 8.210 nan 0.000 0.425 276 K N 1.189 121.593 120.400 0.006 0.000 2.103 276 K HA -0.149 4.147 4.320 -0.040 0.000 0.207 276 K C 2.136 178.712 176.600 -0.040 0.000 1.048 276 K CA 1.562 57.844 56.287 -0.008 0.000 0.930 276 K CB -0.136 32.378 32.500 0.024 0.000 0.716 276 K HN 0.283 nan 8.250 nan 0.000 0.444 277 A N 1.562 124.356 122.820 -0.043 0.000 1.972 277 A HA -0.034 4.262 4.320 -0.040 0.000 0.219 277 A C 1.699 179.216 177.584 -0.113 0.000 1.169 277 A CA 1.497 53.500 52.037 -0.057 0.000 0.635 277 A CB -0.920 18.067 19.000 -0.022 0.000 0.810 277 A HN 0.261 nan 8.150 nan 0.000 0.446 278 I N 0.000 120.457 120.570 -0.189 0.000 2.984 278 I HA 0.000 4.146 4.170 -0.040 0.000 0.288 278 I CA 0.000 61.172 61.300 -0.213 0.000 1.566 278 I CB 0.000 37.802 38.000 -0.330 0.000 1.214 278 I HN 0.000 nan 8.210 nan 0.000 0.494