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 3elz_1_C DATA FIRST_RESID 0 DATA SEQUENCE SAFNGKWETE SQEGYEPFCK LIGIPDDVIA KGRDFKLVTE IVQNGDDFTW DATA SEQUENCE TQYYPNNHVV TNKFIVGKES DMETVGGKKF KGIVSMEGGK LTISFPKYQQ DATA SEQUENCE TTEISGGKLV ETSTASGAQG TAVLVRTSKK VLVP 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.660 174.600 0.100 0.000 1.055 0 S CA 0.000 58.256 58.200 0.094 0.000 1.107 0 S CB 0.000 63.260 63.200 0.100 0.000 0.593 1 A N 2.063 124.951 122.820 0.113 0.000 2.984 1 A HA 0.665 4.986 4.320 0.002 0.000 0.320 1 A C -0.253 177.415 177.584 0.140 0.000 1.142 1 A CA -0.457 51.654 52.037 0.123 0.000 0.772 1 A CB -0.231 18.809 19.000 0.066 0.000 1.195 1 A HN 0.669 nan 8.150 nan 0.000 0.459 2 F N 0.747 120.834 119.950 0.229 0.000 2.780 2 F HA 0.037 4.565 4.527 0.002 0.000 0.299 2 F C 1.456 177.441 175.800 0.307 0.000 1.146 2 F CA 0.287 58.463 58.000 0.293 0.000 1.428 2 F CB 0.164 39.413 39.000 0.414 0.000 1.115 2 F HN 0.500 nan 8.300 nan 0.000 0.583 3 N N 1.082 119.979 118.700 0.327 0.000 2.345 3 N HA 0.279 5.021 4.740 0.002 0.000 0.243 3 N C 0.517 176.103 175.510 0.127 0.000 1.246 3 N CA 1.586 54.740 53.050 0.173 0.000 0.863 3 N CB 0.574 39.100 38.487 0.065 0.000 1.096 3 N HN 0.389 nan 8.380 nan 0.000 0.446 4 G N 0.771 109.575 108.800 0.008 0.000 2.331 4 G HA2 -0.082 3.879 3.960 0.002 0.000 0.402 4 G HA3 -0.082 3.879 3.960 0.002 0.000 0.402 4 G C -1.381 173.367 174.900 -0.253 0.000 1.275 4 G CA -0.794 44.177 45.100 -0.216 0.000 1.003 4 G HN 0.566 nan 8.290 nan 0.000 0.500 5 K N -0.213 119.915 120.400 -0.454 0.000 2.450 5 K HA 0.601 4.923 4.320 0.002 0.000 0.257 5 K C -1.238 175.120 176.600 -0.404 0.000 0.953 5 K CA -0.746 55.377 56.287 -0.274 0.000 0.844 5 K CB 1.014 33.410 32.500 -0.173 0.000 1.103 5 K HN 0.468 nan 8.250 nan 0.000 0.429 6 W N 1.886 123.152 121.300 -0.058 0.000 2.647 6 W HA 0.433 5.094 4.660 0.002 0.000 0.353 6 W C -0.383 176.105 176.519 -0.053 0.000 1.080 6 W CA -0.624 56.691 57.345 -0.050 0.000 1.208 6 W CB 1.416 30.853 29.460 -0.038 0.000 1.396 6 W HN 0.479 nan 8.180 nan 0.000 0.573 7 E N 0.499 120.815 120.200 0.193 0.000 2.278 7 E HA 0.284 4.636 4.350 0.002 0.000 0.272 7 E C -0.933 175.690 176.600 0.038 0.000 0.890 7 E CA -0.512 55.923 56.400 0.057 0.000 0.770 7 E CB 1.289 30.983 29.700 -0.011 0.000 1.212 7 E HN 0.270 nan 8.360 nan 0.000 0.415 8 T N 3.655 118.193 114.554 -0.026 0.000 2.800 8 T HA -0.076 4.275 4.350 0.002 0.000 0.283 8 T C 0.735 175.404 174.700 -0.051 0.000 0.999 8 T CA 0.757 62.826 62.100 -0.053 0.000 1.176 8 T CB 0.592 69.380 68.868 -0.132 0.000 0.973 8 T HN 0.604 nan 8.240 nan 0.000 0.519 9 E N 1.743 121.930 120.200 -0.023 0.000 2.290 9 E HA 0.085 4.436 4.350 0.002 0.000 0.199 9 E C 0.475 177.058 176.600 -0.029 0.000 0.912 9 E CA 0.046 56.434 56.400 -0.020 0.000 0.924 9 E CB 0.550 30.254 29.700 0.007 0.000 0.901 9 E HN 0.705 nan 8.360 nan 0.000 0.487 10 S N 0.070 115.753 115.700 -0.029 0.000 2.547 10 S HA 0.348 4.820 4.470 0.002 0.000 0.270 10 S C -1.342 173.237 174.600 -0.036 0.000 1.150 10 S CA -1.037 57.144 58.200 -0.032 0.000 0.850 10 S CB 1.571 64.761 63.200 -0.016 0.000 1.118 10 S HN 0.158 nan 8.310 nan 0.000 0.461 11 Q N 0.979 120.755 119.800 -0.039 0.000 2.274 11 Q HA 0.629 4.970 4.340 0.002 0.000 0.268 11 Q C -1.462 174.549 176.000 0.017 0.000 1.015 11 Q CA -0.853 54.937 55.803 -0.021 0.000 0.775 11 Q CB 1.919 30.634 28.738 -0.038 0.000 1.256 11 Q HN 0.597 nan 8.270 nan 0.000 0.442 12 E N 1.249 121.462 120.200 0.023 0.000 2.204 12 E HA 0.436 4.788 4.350 0.002 0.000 0.276 12 E C 0.618 177.253 176.600 0.058 0.000 0.974 12 E CA -0.064 56.361 56.400 0.042 0.000 0.815 12 E CB 1.698 31.411 29.700 0.022 0.000 1.119 12 E HN 1.005 nan 8.360 nan 0.000 0.393 13 G N 1.956 110.811 108.800 0.091 0.000 2.176 13 G HA2 -0.410 3.552 3.960 0.002 0.000 0.253 13 G HA3 -0.410 3.552 3.960 0.002 0.000 0.253 13 G C 0.762 175.760 174.900 0.164 0.000 0.979 13 G CA 0.569 45.734 45.100 0.108 0.000 0.641 13 G HN 0.596 nan 8.290 nan 0.000 0.530 14 Y N 1.564 121.893 120.300 0.048 0.000 2.114 14 Y HA -0.118 4.433 4.550 0.002 0.000 0.282 14 Y C 2.524 178.512 175.900 0.147 0.000 1.165 14 Y CA 2.987 61.133 58.100 0.078 0.000 1.148 14 Y CB -0.142 38.353 38.460 0.059 0.000 0.972 14 Y HN 0.466 nan 8.280 nan 0.000 0.504 15 E N 0.109 120.367 120.200 0.097 0.000 2.017 15 E HA -0.152 4.200 4.350 0.002 0.000 0.193 15 E C -0.308 176.286 176.600 -0.011 0.000 0.997 15 E CA 1.920 58.319 56.400 -0.001 0.000 0.804 15 E CB -1.617 28.136 29.700 0.087 0.000 0.757 15 E HN 0.390 nan 8.360 nan 0.000 0.448 16 P HA -0.132 nan 4.420 nan 0.000 0.220 16 P C 0.910 178.234 177.300 0.040 0.000 1.148 16 P CA 0.851 63.973 63.100 0.037 0.000 0.803 16 P CB 0.009 31.743 31.700 0.056 0.000 0.782 17 F N -0.286 119.622 119.950 -0.071 0.000 2.146 17 F HA -0.201 4.327 4.527 0.002 0.000 0.298 17 F C 2.081 177.814 175.800 -0.111 0.000 1.096 17 F CA 1.421 59.380 58.000 -0.069 0.000 1.275 17 F CB -0.685 38.288 39.000 -0.044 0.000 1.008 17 F HN -0.085 nan 8.300 nan 0.000 0.480 18 C N 0.620 119.915 119.300 -0.008 0.000 2.446 18 C HA -0.121 4.341 4.460 0.002 0.000 0.277 18 C C 2.633 177.554 174.990 -0.115 0.000 1.275 18 C CA 0.964 59.913 59.018 -0.115 0.000 1.727 18 C CB -1.017 26.551 27.740 -0.287 0.000 2.010 18 C HN 0.406 nan 8.230 nan 0.000 0.486 19 K N 0.590 120.933 120.400 -0.095 0.000 2.097 19 K HA -0.159 4.163 4.320 0.002 0.000 0.206 19 K C 1.904 178.448 176.600 -0.093 0.000 1.049 19 K CA 1.118 57.360 56.287 -0.075 0.000 0.933 19 K CB -0.335 32.137 32.500 -0.047 0.000 0.717 19 K HN 0.483 nan 8.250 nan 0.000 0.442 20 L N 1.402 122.546 121.223 -0.131 0.000 2.056 20 L HA -0.068 4.274 4.340 0.002 0.000 0.207 20 L C 1.986 178.752 176.870 -0.173 0.000 1.078 20 L CA 1.167 55.913 54.840 -0.155 0.000 0.749 20 L CB -0.105 41.833 42.059 -0.202 0.000 0.901 20 L HN 0.181 nan 8.230 nan 0.000 0.433 21 I N -2.788 117.649 120.570 -0.222 0.000 3.735 21 I HA 0.329 4.501 4.170 0.002 0.000 0.310 21 I C 0.996 177.043 176.117 -0.116 0.000 1.270 21 I CA 0.460 61.648 61.300 -0.187 0.000 1.207 21 I CB -0.643 37.216 38.000 -0.235 0.000 1.013 21 I HN 0.294 nan 8.210 nan 0.000 0.452 22 G N 2.414 111.155 108.800 -0.098 0.000 2.325 22 G HA2 -0.190 3.772 3.960 0.002 0.000 0.248 22 G HA3 -0.190 3.772 3.960 0.002 0.000 0.248 22 G C -0.344 174.522 174.900 -0.056 0.000 1.108 22 G CA -0.150 44.908 45.100 -0.070 0.000 0.881 22 G HN 0.462 nan 8.290 nan 0.000 0.494 23 I N 0.953 121.489 120.570 -0.057 0.000 2.362 23 I HA 0.319 4.490 4.170 0.002 0.000 0.289 23 I C -1.801 174.297 176.117 -0.032 0.000 0.994 23 I CA -2.567 58.709 61.300 -0.041 0.000 1.158 23 I CB 1.886 39.860 38.000 -0.043 0.000 1.315 23 I HN -0.075 nan 8.210 nan 0.000 0.451 24 P HA 0.027 nan 4.420 nan 0.000 0.268 24 P C 0.083 177.385 177.300 0.003 0.000 1.208 24 P CA -0.126 62.968 63.100 -0.009 0.000 0.777 24 P CB 0.678 32.376 31.700 -0.005 0.000 0.875 25 D N 0.976 121.381 120.400 0.008 0.000 2.123 25 D HA -0.169 4.472 4.640 0.002 0.000 0.196 25 D C 1.175 177.498 176.300 0.038 0.000 0.992 25 D CA 1.447 55.460 54.000 0.021 0.000 0.833 25 D CB -0.353 40.458 40.800 0.019 0.000 0.954 25 D HN 0.573 nan 8.370 nan 0.000 0.455 26 D N 0.666 121.085 120.400 0.032 0.000 2.312 26 D HA -0.075 4.566 4.640 0.002 0.000 0.211 26 D C 2.010 178.339 176.300 0.048 0.000 0.964 26 D CA 0.305 54.327 54.000 0.038 0.000 0.877 26 D CB -0.111 40.705 40.800 0.026 0.000 0.924 26 D HN 0.155 nan 8.370 nan 0.000 0.515 27 V N 1.016 120.957 119.914 0.045 0.000 2.535 27 V HA -0.092 4.029 4.120 0.002 0.000 0.246 27 V C 2.638 178.798 176.094 0.110 0.000 1.045 27 V CA 0.483 62.818 62.300 0.057 0.000 1.058 27 V CB -0.288 31.554 31.823 0.033 0.000 0.689 27 V HN 0.095 nan 8.190 nan 0.000 0.461 28 I N 0.806 121.439 120.570 0.106 0.000 2.179 28 I HA -0.115 4.056 4.170 0.002 0.000 0.242 28 I C 1.629 177.914 176.117 0.280 0.000 1.088 28 I CA 1.013 62.426 61.300 0.188 0.000 1.357 28 I CB -0.385 37.663 38.000 0.080 0.000 1.051 28 I HN 0.266 nan 8.210 nan 0.000 0.409 29 A N 0.795 123.714 122.820 0.164 0.000 2.407 29 A HA 0.161 4.482 4.320 0.002 0.000 0.248 29 A C 0.986 178.641 177.584 0.118 0.000 1.082 29 A CA -0.150 51.967 52.037 0.133 0.000 0.785 29 A CB 0.287 19.340 19.000 0.089 0.000 1.020 29 A HN 0.387 nan 8.150 nan 0.000 0.489 30 K N 0.009 120.471 120.400 0.103 0.000 3.472 30 K HA -0.198 4.123 4.320 0.002 0.000 0.315 30 K C 0.946 177.613 176.600 0.111 0.000 1.320 30 K CA 1.597 57.939 56.287 0.091 0.000 0.962 30 K CB -1.897 30.644 32.500 0.068 0.000 1.251 30 K HN 1.185 nan 8.250 nan 0.000 0.443 31 G N 0.544 109.435 108.800 0.152 0.000 2.759 31 G HA2 -0.038 3.924 3.960 0.002 0.000 0.208 31 G HA3 -0.038 3.924 3.960 0.002 0.000 0.208 31 G C 1.280 176.199 174.900 0.031 0.000 1.076 31 G CA 0.260 45.472 45.100 0.188 0.000 0.789 31 G HN 0.360 nan 8.290 nan 0.000 0.546 32 R N 0.265 120.738 120.500 -0.045 0.000 2.240 32 R HA 0.129 4.470 4.340 0.002 0.000 0.203 32 R C 0.188 176.412 176.300 -0.126 0.000 1.011 32 R CA 1.086 57.001 56.100 -0.308 0.000 1.007 32 R CB -0.029 30.223 30.300 -0.079 0.000 0.911 32 R HN -0.041 nan 8.270 nan 0.000 0.468 33 D N 0.533 120.934 120.400 0.002 0.000 2.395 33 D HA 0.079 4.720 4.640 0.002 0.000 0.226 33 D C -1.077 175.279 176.300 0.092 0.000 1.146 33 D CA -0.015 54.002 54.000 0.028 0.000 0.830 33 D CB -0.002 40.824 40.800 0.045 0.000 0.958 33 D HN 0.142 nan 8.370 nan 0.000 0.501 34 F N 1.286 121.199 119.950 -0.062 0.000 2.436 34 F HA 0.417 4.945 4.527 0.002 0.000 0.340 34 F C -0.355 175.422 175.800 -0.038 0.000 1.113 34 F CA -0.871 57.115 58.000 -0.024 0.000 1.022 34 F CB 0.992 40.002 39.000 0.016 0.000 1.128 34 F HN -0.414 nan 8.300 nan 0.000 0.466 35 K N 7.017 126.906 120.400 -0.851 0.000 2.450 35 K HA 0.421 4.742 4.320 0.002 0.000 0.257 35 K C -1.462 174.580 176.600 -0.929 0.000 0.953 35 K CA -0.910 54.951 56.287 -0.710 0.000 0.844 35 K CB 1.931 34.240 32.500 -0.319 0.000 1.103 35 K HN 0.624 nan 8.250 nan 0.000 0.429 36 L N 3.704 124.475 121.223 -0.752 0.000 2.326 36 L HA 0.317 4.658 4.340 0.002 0.000 0.278 36 L C -0.856 175.909 176.870 -0.176 0.000 1.092 36 L CA -0.302 54.261 54.840 -0.462 0.000 0.810 36 L CB 1.255 43.156 42.059 -0.264 0.000 1.153 36 L HN 0.310 nan 8.230 nan 0.000 0.439 37 V N 3.975 123.857 119.914 -0.053 0.000 2.427 37 V HA 0.552 4.673 4.120 0.002 0.000 0.286 37 V C 0.030 176.241 176.094 0.194 0.000 1.034 37 V CA -0.443 61.895 62.300 0.064 0.000 0.893 37 V CB 1.589 33.417 31.823 0.008 0.000 0.982 37 V HN 0.903 nan 8.190 nan 0.000 0.452 38 T N 4.336 118.998 114.554 0.179 0.000 2.841 38 T HA 0.521 4.872 4.350 0.002 0.000 0.283 38 T C -0.664 174.124 174.700 0.146 0.000 1.000 38 T CA -0.652 61.534 62.100 0.143 0.000 0.977 38 T CB 1.591 70.508 68.868 0.081 0.000 0.979 38 T HN 0.703 nan 8.240 nan 0.000 0.446 39 E N 2.203 122.447 120.200 0.072 0.000 2.187 39 E HA 0.563 4.915 4.350 0.002 0.000 0.268 39 E C -0.862 175.681 176.600 -0.094 0.000 0.896 39 E CA -0.650 55.775 56.400 0.043 0.000 0.766 39 E CB 1.993 31.764 29.700 0.118 0.000 1.142 39 E HN 0.497 nan 8.360 nan 0.000 0.408 40 I N 2.331 122.858 120.570 -0.071 0.000 2.466 40 I HA 0.327 4.498 4.170 0.002 0.000 0.289 40 I C -0.771 175.339 176.117 -0.012 0.000 1.026 40 I CA -1.075 60.146 61.300 -0.131 0.000 1.078 40 I CB 1.934 39.777 38.000 -0.261 0.000 1.249 40 I HN 0.156 nan 8.210 nan 0.000 0.429 41 V N 5.857 125.764 119.914 -0.011 0.000 2.384 41 V HA 0.413 4.534 4.120 0.002 0.000 0.287 41 V C -0.295 175.716 176.094 -0.137 0.000 1.020 41 V CA -0.468 61.806 62.300 -0.044 0.000 0.850 41 V CB 1.556 33.354 31.823 -0.042 0.000 0.987 41 V HN 0.779 nan 8.190 nan 0.000 0.436 42 Q N 4.239 123.913 119.800 -0.211 0.000 2.310 42 Q HA 0.485 4.826 4.340 0.002 0.000 0.270 42 Q C -1.344 174.455 176.000 -0.335 0.000 1.025 42 Q CA -0.576 54.917 55.803 -0.518 0.000 0.772 42 Q CB 1.730 30.113 28.738 -0.592 0.000 1.253 42 Q HN 0.700 nan 8.270 nan 0.000 0.450 43 N N 2.872 121.359 118.700 -0.354 0.000 2.716 43 N HA 0.391 5.132 4.740 0.002 0.000 0.253 43 N C 0.025 175.425 175.510 -0.183 0.000 1.170 43 N CA 1.143 54.073 53.050 -0.201 0.000 0.807 43 N CB 1.086 39.494 38.487 -0.131 0.000 1.183 43 N HN 0.973 nan 8.380 nan 0.000 0.524 44 G N 2.649 111.357 108.800 -0.155 0.000 2.609 44 G HA2 -0.343 3.619 3.960 0.002 0.000 0.288 44 G HA3 -0.343 3.619 3.960 0.002 0.000 0.288 44 G C 0.337 175.191 174.900 -0.077 0.000 1.211 44 G CA 0.537 45.591 45.100 -0.077 0.000 0.963 44 G HN 0.493 nan 8.290 nan 0.000 0.541 45 D N 2.001 122.387 120.400 -0.024 0.000 2.379 45 D HA 0.312 4.953 4.640 0.002 0.000 0.208 45 D C 0.054 176.399 176.300 0.075 0.000 1.065 45 D CA 0.364 54.420 54.000 0.093 0.000 0.848 45 D CB 0.117 40.982 40.800 0.109 0.000 0.949 45 D HN 0.391 nan 8.370 nan 0.000 0.509 46 D N -0.037 120.301 120.400 -0.103 0.000 2.308 46 D HA 0.292 4.933 4.640 0.002 0.000 0.251 46 D C -0.553 175.515 176.300 -0.386 0.000 1.127 46 D CA 0.172 54.083 54.000 -0.148 0.000 0.876 46 D CB 0.618 41.346 40.800 -0.120 0.000 1.176 46 D HN -0.097 nan 8.370 nan 0.000 0.446 47 F N 0.447 120.134 119.950 -0.438 0.000 2.565 47 F HA 0.410 4.938 4.527 0.002 0.000 0.313 47 F C 0.118 175.694 175.800 -0.374 0.000 1.091 47 F CA -0.688 57.000 58.000 -0.520 0.000 0.915 47 F CB 2.271 40.583 39.000 -1.147 0.000 1.208 47 F HN -0.015 nan 8.300 nan 0.000 0.453 48 T N 2.622 117.204 114.554 0.047 0.000 2.815 48 T HA 0.173 4.524 4.350 0.002 0.000 0.289 48 T C -1.484 173.354 174.700 0.230 0.000 1.000 48 T CA -0.487 61.681 62.100 0.113 0.000 0.958 48 T CB 0.945 69.839 68.868 0.043 0.000 0.944 48 T HN 0.474 nan 8.240 nan 0.000 0.442 49 W N 4.235 125.604 121.300 0.115 0.000 2.393 49 W HA 0.355 5.016 4.660 0.002 0.000 0.315 49 W C -0.874 175.703 176.519 0.098 0.000 1.009 49 W CA -0.547 56.894 57.345 0.160 0.000 1.313 49 W CB 1.419 31.033 29.460 0.256 0.000 1.269 49 W HN 0.491 nan 8.180 nan 0.000 0.420 50 T N 4.941 119.553 114.554 0.096 0.000 2.771 50 T HA 0.397 4.748 4.350 0.002 0.000 0.281 50 T C -0.253 174.392 174.700 -0.091 0.000 0.982 50 T CA -0.357 61.731 62.100 -0.020 0.000 0.978 50 T CB 2.006 70.814 68.868 -0.101 0.000 0.930 50 T HN 0.275 nan 8.240 nan 0.000 0.447 51 Q N 1.737 121.459 119.800 -0.131 0.000 2.365 51 Q HA 0.438 4.779 4.340 0.002 0.000 0.269 51 Q C -1.456 174.329 176.000 -0.358 0.000 1.061 51 Q CA -0.840 54.877 55.803 -0.143 0.000 0.816 51 Q CB 2.332 31.102 28.738 0.054 0.000 1.325 51 Q HN 0.664 nan 8.270 nan 0.000 0.446 52 Y N 1.541 121.757 120.300 -0.140 0.000 2.478 52 Y HA 0.334 4.885 4.550 0.002 0.000 0.329 52 Y C -0.833 175.058 175.900 -0.016 0.000 0.967 52 Y CA -0.550 57.534 58.100 -0.026 0.000 1.255 52 Y CB 0.540 39.005 38.460 0.009 0.000 1.103 52 Y HN 0.536 nan 8.280 nan 0.000 0.497 53 Y N 3.218 123.722 120.300 0.340 0.000 2.519 53 Y HA 0.491 5.042 4.550 0.002 0.000 0.324 53 Y C -1.880 174.189 175.900 0.282 0.000 1.214 53 Y CA -2.747 55.575 58.100 0.369 0.000 1.260 53 Y CB 0.405 39.041 38.460 0.294 0.000 1.311 53 Y HN 0.403 nan 8.280 nan 0.000 0.505 54 P HA 0.020 nan 4.420 nan 0.000 0.270 54 P C -0.558 176.850 177.300 0.180 0.000 1.227 54 P CA 0.363 63.564 63.100 0.168 0.000 0.788 54 P CB 0.276 31.966 31.700 -0.016 0.000 0.926 55 N N -0.360 118.421 118.700 0.135 0.000 2.741 55 N HA -0.241 4.500 4.740 0.002 0.000 0.251 55 N C -0.305 175.303 175.510 0.163 0.000 1.112 55 N CA 1.199 54.321 53.050 0.119 0.000 0.750 55 N CB -2.646 35.888 38.487 0.078 0.000 1.119 55 N HN 0.698 nan 8.380 nan 0.000 0.561 56 N N -1.060 117.759 118.700 0.197 0.000 2.714 56 N HA -0.307 4.434 4.740 0.002 0.000 0.252 56 N C -0.831 174.831 175.510 0.252 0.000 1.014 56 N CA 0.824 54.006 53.050 0.219 0.000 0.735 56 N CB -0.594 37.991 38.487 0.163 0.000 0.924 56 N HN 0.607 nan 8.380 nan 0.000 0.540 57 H N -0.249 118.934 119.070 0.189 0.000 2.640 57 H HA 0.478 5.035 4.556 0.002 0.000 0.297 57 H C -0.722 174.745 175.328 0.233 0.000 1.073 57 H CA -0.377 55.773 56.048 0.170 0.000 1.305 57 H CB 0.520 30.361 29.762 0.132 0.000 1.404 57 H HN -0.009 nan 8.280 nan 0.000 0.459 58 V N 6.553 126.369 119.914 -0.164 0.000 2.427 58 V HA 0.303 4.424 4.120 0.002 0.000 0.286 58 V C -0.352 175.579 176.094 -0.272 0.000 1.034 58 V CA -0.856 61.330 62.300 -0.190 0.000 0.893 58 V CB 1.566 33.300 31.823 -0.149 0.000 0.982 58 V HN 0.584 nan 8.190 nan 0.000 0.452 59 V N 3.749 123.583 119.914 -0.133 0.000 2.409 59 V HA 0.476 4.597 4.120 0.002 0.000 0.291 59 V C 0.123 176.238 176.094 0.034 0.000 1.020 59 V CA -0.278 62.002 62.300 -0.033 0.000 0.848 59 V CB 1.925 33.808 31.823 0.100 0.000 0.990 59 V HN 0.950 nan 8.190 nan 0.000 0.430 60 T N 4.506 119.082 114.554 0.037 0.000 2.797 60 T HA 0.456 4.807 4.350 0.002 0.000 0.279 60 T C -0.339 174.440 174.700 0.132 0.000 0.991 60 T CA -0.471 61.680 62.100 0.085 0.000 0.979 60 T CB 0.861 69.756 68.868 0.045 0.000 0.943 60 T HN 0.683 nan 8.240 nan 0.000 0.444 61 N N 2.156 120.990 118.700 0.223 0.000 2.372 61 N HA 0.391 5.132 4.740 0.002 0.000 0.285 61 N C -0.894 174.802 175.510 0.311 0.000 1.008 61 N CA -0.774 52.423 53.050 0.244 0.000 0.880 61 N CB 1.411 40.050 38.487 0.253 0.000 1.239 61 N HN 0.360 nan 8.380 nan 0.000 0.484 62 K N 2.684 123.221 120.400 0.229 0.000 2.358 62 K HA 0.481 4.802 4.320 0.002 0.000 0.260 62 K C -1.355 175.376 176.600 0.219 0.000 0.956 62 K CA -0.665 55.717 56.287 0.159 0.000 0.834 62 K CB 1.270 33.815 32.500 0.076 0.000 1.102 62 K HN 0.474 nan 8.250 nan 0.000 0.431 63 F N 0.176 120.189 119.950 0.105 0.000 2.613 63 F HA 0.644 5.173 4.527 0.002 0.000 0.310 63 F C -1.080 174.796 175.800 0.126 0.000 1.085 63 F CA -1.382 56.656 58.000 0.064 0.000 0.945 63 F CB 0.943 39.935 39.000 -0.013 0.000 1.298 63 F HN 0.211 nan 8.300 nan 0.000 0.455 64 I N 2.702 123.427 120.570 0.258 0.000 2.433 64 I HA 0.396 4.568 4.170 0.002 0.000 0.292 64 I C -0.563 175.697 176.117 0.238 0.000 1.001 64 I CA -1.423 59.992 61.300 0.191 0.000 1.119 64 I CB 1.999 40.060 38.000 0.103 0.000 1.289 64 I HN 0.483 nan 8.210 nan 0.000 0.438 65 V N 5.792 125.855 119.914 0.247 0.000 2.540 65 V HA 0.146 4.267 4.120 0.002 0.000 0.297 65 V C 1.263 177.426 176.094 0.114 0.000 1.024 65 V CA 1.053 63.469 62.300 0.192 0.000 1.105 65 V CB 0.216 32.157 31.823 0.196 0.000 0.938 65 V HN 1.166 nan 8.190 nan 0.000 0.482 66 G N 4.006 112.854 108.800 0.080 0.000 2.147 66 G HA2 -0.241 3.720 3.960 0.002 0.000 0.244 66 G HA3 -0.241 3.720 3.960 0.002 0.000 0.244 66 G C -0.062 174.869 174.900 0.051 0.000 1.005 66 G CA 0.391 45.523 45.100 0.054 0.000 0.713 66 G HN 0.681 nan 8.290 nan 0.000 0.515 67 K N -0.247 120.189 120.400 0.060 0.000 2.525 67 K HA 0.316 4.638 4.320 0.002 0.000 0.254 67 K C -0.247 176.381 176.600 0.047 0.000 0.934 67 K CA -0.845 55.472 56.287 0.051 0.000 0.802 67 K CB 2.057 34.591 32.500 0.057 0.000 1.295 67 K HN 0.224 nan 8.250 nan 0.000 0.433 68 E N 1.812 122.030 120.200 0.030 0.000 2.606 68 E HA 0.004 4.355 4.350 0.002 0.000 0.248 68 E C -0.974 175.636 176.600 0.016 0.000 1.005 68 E CA 0.595 57.005 56.400 0.016 0.000 0.946 68 E CB 0.451 30.157 29.700 0.009 0.000 0.928 68 E HN 0.361 nan 8.360 nan 0.000 0.494 69 S N 3.775 119.476 115.700 0.002 0.000 2.568 69 S HA 0.235 4.707 4.470 0.002 0.000 0.293 69 S C -1.059 173.501 174.600 -0.067 0.000 1.089 69 S CA -1.007 57.198 58.200 0.007 0.000 0.945 69 S CB 1.477 64.730 63.200 0.088 0.000 1.077 69 S HN 0.486 nan 8.310 nan 0.000 0.485 70 D N 2.165 122.531 120.400 -0.057 0.000 2.351 70 D HA 0.360 5.001 4.640 0.002 0.000 0.251 70 D C -0.353 175.836 176.300 -0.184 0.000 1.137 70 D CA 0.548 54.478 54.000 -0.117 0.000 0.879 70 D CB 0.617 41.383 40.800 -0.056 0.000 1.181 70 D HN 0.355 nan 8.370 nan 0.000 0.448 71 M N 1.170 120.525 119.600 -0.409 0.000 2.658 71 M HA 0.357 4.839 4.480 0.002 0.000 0.295 71 M C -0.337 175.712 176.300 -0.418 0.000 1.248 71 M CA -0.767 54.208 55.300 -0.542 0.000 0.843 71 M CB 3.151 35.162 32.600 -0.981 0.000 1.749 71 M HN 0.126 nan 8.290 nan 0.000 0.464 72 E N 0.977 121.117 120.200 -0.100 0.000 2.290 72 E HA 0.391 4.743 4.350 0.002 0.000 0.274 72 E C -1.154 175.600 176.600 0.256 0.000 0.889 72 E CA -0.493 55.986 56.400 0.133 0.000 0.760 72 E CB 1.983 31.728 29.700 0.076 0.000 1.206 72 E HN 0.757 nan 8.360 nan 0.000 0.419 73 T N -0.551 114.179 114.554 0.293 0.000 2.816 73 T HA 0.124 4.475 4.350 0.002 0.000 0.282 73 T C 1.513 176.259 174.700 0.077 0.000 0.993 73 T CA -0.114 62.085 62.100 0.165 0.000 0.994 73 T CB 1.200 70.097 68.868 0.049 0.000 1.025 73 T HN 0.404 nan 8.240 nan 0.000 0.529 74 V N -1.055 118.848 119.914 -0.018 0.000 2.913 74 V HA 0.216 4.337 4.120 0.002 0.000 0.260 74 V C 2.058 178.155 176.094 0.005 0.000 1.098 74 V CA 1.588 63.812 62.300 -0.126 0.000 1.121 74 V CB -1.430 30.103 31.823 -0.483 0.000 0.714 74 V HN 1.032 nan 8.190 nan 0.000 0.487 75 G N -0.476 108.309 108.800 -0.024 0.000 2.880 75 G HA2 0.387 4.348 3.960 0.002 0.000 0.209 75 G HA3 0.387 4.348 3.960 0.002 0.000 0.209 75 G C 1.283 176.183 174.900 0.000 0.000 1.157 75 G CA 0.339 45.410 45.100 -0.048 0.000 0.779 75 G HN 1.591 nan 8.290 nan 0.000 0.539 76 G N -0.325 108.515 108.800 0.066 0.000 2.141 76 G HA2 -0.238 3.724 3.960 0.002 0.000 0.231 76 G HA3 -0.238 3.724 3.960 0.002 0.000 0.231 76 G C 0.269 175.209 174.900 0.068 0.000 0.984 76 G CA 0.084 45.234 45.100 0.084 0.000 0.660 76 G HN 0.514 nan 8.290 nan 0.000 0.525 77 K N 0.897 121.335 120.400 0.064 0.000 2.276 77 K HA 0.389 4.710 4.320 0.002 0.000 0.285 77 K C 0.398 177.107 176.600 0.182 0.000 1.062 77 K CA -0.175 56.153 56.287 0.069 0.000 0.918 77 K CB 0.809 33.308 32.500 -0.001 0.000 1.055 77 K HN 0.197 nan 8.250 nan 0.000 0.477 78 K N 3.146 123.642 120.400 0.160 0.000 2.143 78 K HA 0.377 4.699 4.320 0.002 0.000 0.272 78 K C -0.498 176.273 176.600 0.284 0.000 1.001 78 K CA -0.467 55.929 56.287 0.183 0.000 0.915 78 K CB 0.590 33.132 32.500 0.071 0.000 1.047 78 K HN 0.382 nan 8.250 nan 0.000 0.458 79 F N -1.349 118.575 119.950 -0.043 0.000 2.779 79 F HA 0.556 5.084 4.527 0.002 0.000 0.316 79 F C -1.450 174.319 175.800 -0.053 0.000 1.164 79 F CA -1.466 56.491 58.000 -0.072 0.000 0.924 79 F CB 0.995 39.917 39.000 -0.131 0.000 1.348 79 F HN 0.151 nan 8.300 nan 0.000 0.467 80 K N 0.350 120.718 120.400 -0.054 0.000 2.259 80 K HA 0.824 5.145 4.320 0.002 0.000 0.252 80 K C -0.601 175.961 176.600 -0.063 0.000 0.936 80 K CA -0.887 55.324 56.287 -0.126 0.000 0.810 80 K CB 2.205 34.677 32.500 -0.046 0.000 1.143 80 K HN 1.116 nan 8.250 nan 0.000 0.427 81 G N 1.377 110.128 108.800 -0.083 0.000 2.660 81 G HA2 0.606 4.568 3.960 0.002 0.000 0.290 81 G HA3 0.606 4.568 3.960 0.002 0.000 0.290 81 G C -1.569 173.332 174.900 0.001 0.000 1.432 81 G CA -0.749 44.364 45.100 0.023 0.000 0.807 81 G HN 0.448 nan 8.290 nan 0.000 0.485 82 I N 0.783 121.372 120.570 0.033 0.000 2.439 82 I HA 0.370 4.542 4.170 0.002 0.000 0.285 82 I C -0.407 175.689 176.117 -0.035 0.000 1.021 82 I CA -0.981 60.324 61.300 0.008 0.000 1.091 82 I CB 2.117 40.134 38.000 0.027 0.000 1.242 82 I HN 0.140 nan 8.210 nan 0.000 0.439 83 V N 4.869 124.736 119.914 -0.078 0.000 2.439 83 V HA 0.413 4.534 4.120 0.002 0.000 0.282 83 V C 0.491 176.548 176.094 -0.061 0.000 1.039 83 V CA -0.434 61.772 62.300 -0.157 0.000 0.913 83 V CB 1.505 33.108 31.823 -0.366 0.000 0.983 83 V HN 0.875 nan 8.190 nan 0.000 0.460 84 S N 4.903 120.557 115.700 -0.076 0.000 2.654 84 S HA 0.815 5.286 4.470 0.002 0.000 0.283 84 S C -0.568 174.010 174.600 -0.037 0.000 1.180 84 S CA -0.764 57.417 58.200 -0.032 0.000 1.021 84 S CB 1.655 64.838 63.200 -0.028 0.000 1.018 84 S HN 0.654 nan 8.310 nan 0.000 0.532 85 M N 2.030 121.637 119.600 0.012 0.000 2.078 85 M HA 0.492 4.973 4.480 0.002 0.000 0.320 85 M C -1.488 174.836 176.300 0.040 0.000 0.969 85 M CA -0.122 55.199 55.300 0.035 0.000 0.929 85 M CB 0.803 33.459 32.600 0.094 0.000 1.504 85 M HN 0.815 nan 8.290 nan 0.000 0.419 86 E N 3.543 123.761 120.200 0.030 0.000 2.283 86 E HA 0.539 4.890 4.350 0.002 0.000 0.258 86 E C 0.158 176.779 176.600 0.034 0.000 0.893 86 E CA -0.366 56.049 56.400 0.025 0.000 0.798 86 E CB 1.422 31.124 29.700 0.003 0.000 1.242 86 E HN 1.048 nan 8.360 nan 0.000 0.414 87 G N 2.217 111.043 108.800 0.043 0.000 2.273 87 G HA2 -0.264 3.697 3.960 0.002 0.000 0.280 87 G HA3 -0.264 3.697 3.960 0.002 0.000 0.280 87 G C 0.914 175.852 174.900 0.063 0.000 1.047 87 G CA 0.590 45.716 45.100 0.043 0.000 0.869 87 G HN 1.196 nan 8.290 nan 0.000 0.502 88 G N -1.500 107.360 108.800 0.099 0.000 2.205 88 G HA2 -0.279 3.682 3.960 0.002 0.000 0.261 88 G HA3 -0.279 3.682 3.960 0.002 0.000 0.261 88 G C 0.341 175.371 174.900 0.217 0.000 0.980 88 G CA 1.089 46.282 45.100 0.156 0.000 0.632 88 G HN 1.137 nan 8.290 nan 0.000 0.533 89 K N 0.718 121.195 120.400 0.129 0.000 2.240 89 K HA 0.540 4.861 4.320 0.002 0.000 0.271 89 K C -0.069 176.537 176.600 0.009 0.000 1.018 89 K CA -1.015 55.328 56.287 0.094 0.000 0.874 89 K CB 1.642 34.157 32.500 0.026 0.000 1.098 89 K HN -0.020 nan 8.250 nan 0.000 0.458 90 L N 3.195 124.377 121.223 -0.069 0.000 2.418 90 L HA 0.163 4.504 4.340 0.002 0.000 0.274 90 L C 0.130 176.849 176.870 -0.251 0.000 1.135 90 L CA 0.697 55.391 54.840 -0.243 0.000 0.870 90 L CB 0.407 42.163 42.059 -0.504 0.000 1.154 90 L HN 0.650 nan 8.230 nan 0.000 0.462 91 T N 5.339 119.756 114.554 -0.229 0.000 2.824 91 T HA 0.587 4.939 4.350 0.002 0.000 0.282 91 T C -0.186 174.365 174.700 -0.247 0.000 0.993 91 T CA -0.379 61.590 62.100 -0.220 0.000 0.967 91 T CB 2.065 70.847 68.868 -0.144 0.000 0.960 91 T HN 0.399 nan 8.240 nan 0.000 0.441 92 I N 1.785 122.180 120.570 -0.292 0.000 2.530 92 I HA 0.687 4.859 4.170 0.002 0.000 0.297 92 I C -0.638 175.286 176.117 -0.321 0.000 1.011 92 I CA -0.418 60.722 61.300 -0.267 0.000 1.107 92 I CB 1.737 39.572 38.000 -0.275 0.000 1.285 92 I HN 0.590 nan 8.210 nan 0.000 0.436 93 S N 6.730 122.304 115.700 -0.209 0.000 2.673 93 S HA 0.556 5.028 4.470 0.002 0.000 0.256 93 S C -0.982 173.672 174.600 0.090 0.000 1.141 93 S CA -0.506 57.598 58.200 -0.160 0.000 1.109 93 S CB 0.266 63.419 63.200 -0.077 0.000 1.101 93 S HN 0.458 nan 8.310 nan 0.000 0.471 94 F N 2.788 122.781 119.950 0.072 0.000 2.457 94 F HA 0.575 5.103 4.527 0.002 0.000 0.330 94 F C -1.956 173.871 175.800 0.045 0.000 1.069 94 F CA -2.966 55.076 58.000 0.070 0.000 1.009 94 F CB 0.371 39.428 39.000 0.094 0.000 1.276 94 F HN 0.276 nan 8.300 nan 0.000 0.492 95 P HA 0.084 nan 4.420 nan 0.000 0.264 95 P C -0.633 176.766 177.300 0.166 0.000 1.193 95 P CA 0.226 63.409 63.100 0.139 0.000 0.763 95 P CB 0.401 32.153 31.700 0.086 0.000 0.810 96 K N -0.745 119.719 120.400 0.105 0.000 3.547 96 K HA -0.249 4.072 4.320 0.002 0.000 0.309 96 K C -0.303 176.400 176.600 0.172 0.000 1.324 96 K CA 1.058 57.403 56.287 0.097 0.000 0.988 96 K CB -1.899 30.643 32.500 0.070 0.000 1.261 96 K HN 0.579 nan 8.250 nan 0.000 0.444 97 Y N 0.381 120.676 120.300 -0.008 0.000 2.436 97 Y HA 0.315 4.866 4.550 0.002 0.000 0.327 97 Y C -1.456 174.287 175.900 -0.262 0.000 1.138 97 Y CA -0.702 57.331 58.100 -0.112 0.000 1.042 97 Y CB 1.816 40.215 38.460 -0.101 0.000 1.302 97 Y HN 0.043 nan 8.280 nan 0.000 0.439 98 Q N 5.218 124.535 119.800 -0.804 0.000 2.347 98 Q HA 0.376 4.718 4.340 0.002 0.000 0.271 98 Q C -1.911 173.520 176.000 -0.948 0.000 1.064 98 Q CA -0.865 54.495 55.803 -0.739 0.000 0.800 98 Q CB 2.669 31.188 28.738 -0.365 0.000 1.304 98 Q HN 0.866 nan 8.270 nan 0.000 0.438 99 Q N 1.533 120.883 119.800 -0.750 0.000 2.337 99 Q HA 0.513 4.854 4.340 0.002 0.000 0.270 99 Q C -1.548 174.253 176.000 -0.333 0.000 1.043 99 Q CA -0.333 55.176 55.803 -0.490 0.000 0.794 99 Q CB 2.387 30.899 28.738 -0.377 0.000 1.281 99 Q HN 0.554 nan 8.270 nan 0.000 0.446 100 T N 2.289 116.696 114.554 -0.245 0.000 2.829 100 T HA 0.578 4.930 4.350 0.002 0.000 0.280 100 T C -0.983 173.636 174.700 -0.135 0.000 0.999 100 T CA -0.457 61.536 62.100 -0.179 0.000 0.983 100 T CB 1.371 70.162 68.868 -0.128 0.000 0.968 100 T HN 0.681 nan 8.240 nan 0.000 0.446 101 T N 1.052 115.542 114.554 -0.107 0.000 2.881 101 T HA 0.762 5.113 4.350 0.002 0.000 0.290 101 T C -1.002 173.803 174.700 0.174 0.000 1.000 101 T CA -0.899 61.206 62.100 0.009 0.000 0.978 101 T CB 1.707 70.583 68.868 0.013 0.000 0.997 101 T HN 0.729 nan 8.240 nan 0.000 0.443 102 E N 2.627 122.937 120.200 0.183 0.000 2.429 102 E HA 0.610 4.961 4.350 0.002 0.000 0.276 102 E C -1.334 175.250 176.600 -0.026 0.000 0.953 102 E CA -1.355 55.152 56.400 0.179 0.000 0.787 102 E CB 1.740 31.481 29.700 0.068 0.000 1.307 102 E HN 0.571 nan 8.360 nan 0.000 0.458 103 I N 1.835 122.276 120.570 -0.215 0.000 2.291 103 I HA 0.200 4.371 4.170 0.002 0.000 0.290 103 I C -0.349 175.693 176.117 -0.124 0.000 1.050 103 I CA -0.154 60.981 61.300 -0.274 0.000 1.245 103 I CB 1.378 39.132 38.000 -0.409 0.000 1.405 103 I HN 0.403 nan 8.210 nan 0.000 0.478 104 S N 4.861 120.510 115.700 -0.085 0.000 2.552 104 S HA 0.600 5.071 4.470 0.002 0.000 0.314 104 S C 0.569 175.157 174.600 -0.019 0.000 1.099 104 S CA -0.048 58.127 58.200 -0.041 0.000 1.070 104 S CB 1.057 64.239 63.200 -0.031 0.000 0.998 104 S HN 1.042 nan 8.310 nan 0.000 0.474 105 G N 3.140 111.935 108.800 -0.007 0.000 2.323 105 G HA2 -0.012 3.949 3.960 0.002 0.000 0.292 105 G HA3 -0.012 3.949 3.960 0.002 0.000 0.292 105 G C 1.233 176.151 174.900 0.029 0.000 1.040 105 G CA 0.636 45.741 45.100 0.008 0.000 0.942 105 G HN 2.245 nan 8.290 nan 0.000 0.506 106 G N -1.634 107.189 108.800 0.039 0.000 2.189 106 G HA2 -0.281 3.681 3.960 0.002 0.000 0.267 106 G HA3 -0.281 3.681 3.960 0.002 0.000 0.267 106 G C 0.408 175.431 174.900 0.205 0.000 0.975 106 G CA 1.389 46.547 45.100 0.097 0.000 0.644 106 G HN 1.154 nan 8.290 nan 0.000 0.537 107 K N -0.809 119.661 120.400 0.117 0.000 2.238 107 K HA 0.747 5.068 4.320 0.002 0.000 0.239 107 K C -0.673 175.804 176.600 -0.204 0.000 0.987 107 K CA -1.212 55.144 56.287 0.115 0.000 0.857 107 K CB 2.208 34.747 32.500 0.065 0.000 1.154 107 K HN 0.119 nan 8.250 nan 0.000 0.439 108 L N 1.845 122.779 121.223 -0.481 0.000 2.260 108 L HA 0.242 4.583 4.340 0.002 0.000 0.289 108 L C -1.280 175.450 176.870 -0.233 0.000 1.057 108 L CA -0.304 54.158 54.840 -0.630 0.000 0.811 108 L CB 1.082 42.429 42.059 -1.187 0.000 1.184 108 L HN 0.306 nan 8.230 nan 0.000 0.429 109 V N 5.245 125.081 119.914 -0.130 0.000 2.350 109 V HA 0.401 4.522 4.120 0.002 0.000 0.285 109 V C -0.372 175.704 176.094 -0.030 0.000 1.014 109 V CA -0.637 61.626 62.300 -0.061 0.000 0.831 109 V CB 1.286 33.081 31.823 -0.047 0.000 1.000 109 V HN 0.724 nan 8.190 nan 0.000 0.433 110 E N 2.904 123.086 120.200 -0.030 0.000 2.113 110 E HA 0.499 4.850 4.350 0.002 0.000 0.273 110 E C -0.711 175.846 176.600 -0.071 0.000 0.924 110 E CA -0.491 55.887 56.400 -0.036 0.000 0.764 110 E CB 1.685 31.382 29.700 -0.005 0.000 1.104 110 E HN 0.590 nan 8.360 nan 0.000 0.406 111 T N 2.019 116.515 114.554 -0.096 0.000 2.788 111 T HA 0.313 4.665 4.350 0.002 0.000 0.296 111 T C -0.295 174.307 174.700 -0.164 0.000 1.009 111 T CA -0.653 61.378 62.100 -0.115 0.000 0.949 111 T CB 1.009 69.824 68.868 -0.088 0.000 0.946 111 T HN 0.178 nan 8.240 nan 0.000 0.453 112 S N 2.614 118.197 115.700 -0.194 0.000 2.451 112 S HA 0.629 5.100 4.470 0.002 0.000 0.301 112 S C 0.019 174.604 174.600 -0.025 0.000 1.116 112 S CA -0.757 57.320 58.200 -0.204 0.000 1.093 112 S CB 1.196 64.278 63.200 -0.197 0.000 1.017 112 S HN 0.656 nan 8.310 nan 0.000 0.482 113 T N 2.708 117.228 114.554 -0.057 0.000 2.809 113 T HA 0.692 5.044 4.350 0.002 0.000 0.284 113 T C -0.549 174.190 174.700 0.065 0.000 0.992 113 T CA -0.480 61.660 62.100 0.067 0.000 0.957 113 T CB 1.357 70.188 68.868 -0.062 0.000 0.942 113 T HN 0.679 nan 8.240 nan 0.000 0.439 114 A N 2.608 125.497 122.820 0.115 0.000 2.356 114 A HA 0.784 5.105 4.320 0.002 0.000 0.310 114 A C -0.093 177.439 177.584 -0.087 0.000 1.075 114 A CA -0.765 51.263 52.037 -0.015 0.000 0.746 114 A CB 1.208 20.072 19.000 -0.228 0.000 1.221 114 A HN 0.656 nan 8.150 nan 0.000 0.443 115 S N 0.688 116.365 115.700 -0.038 0.000 2.489 115 S HA 0.804 5.275 4.470 0.002 0.000 0.291 115 S C 0.478 175.041 174.600 -0.061 0.000 1.151 115 S CA 0.062 58.234 58.200 -0.046 0.000 1.082 115 S CB 1.587 64.777 63.200 -0.016 0.000 1.019 115 S HN 1.312 nan 8.310 nan 0.000 0.492 116 G N 0.418 109.175 108.800 -0.071 0.000 2.975 116 G HA2 0.617 4.579 3.960 0.002 0.000 0.291 116 G HA3 0.617 4.579 3.960 0.002 0.000 0.291 116 G C 0.540 175.408 174.900 -0.054 0.000 1.334 116 G CA -0.142 44.916 45.100 -0.071 0.000 0.843 116 G HN 0.687 nan 8.290 nan 0.000 0.548 117 A N -0.646 122.143 122.820 -0.051 0.000 1.969 117 A HA -0.003 4.319 4.320 0.002 0.000 0.218 117 A C 1.956 179.518 177.584 -0.037 0.000 1.169 117 A CA 2.036 54.049 52.037 -0.040 0.000 0.635 117 A CB -0.538 18.440 19.000 -0.038 0.000 0.810 117 A HN 0.666 nan 8.150 nan 0.000 0.445 118 Q N -1.112 118.661 119.800 -0.044 0.000 2.228 118 Q HA 0.435 4.777 4.340 0.002 0.000 0.211 118 Q C 0.761 176.739 176.000 -0.037 0.000 0.890 118 Q CA 0.324 56.104 55.803 -0.038 0.000 0.953 118 Q CB -0.313 28.401 28.738 -0.040 0.000 1.053 118 Q HN 0.770 nan 8.270 nan 0.000 0.471 119 G N 0.868 109.645 108.800 -0.038 0.000 2.594 119 G HA2 -0.223 3.738 3.960 0.002 0.000 0.217 119 G HA3 -0.223 3.738 3.960 0.002 0.000 0.217 119 G C -0.709 174.167 174.900 -0.040 0.000 1.163 119 G CA -0.238 44.843 45.100 -0.032 0.000 1.074 119 G HN 0.453 nan 8.290 nan 0.000 0.589 120 T N -0.352 114.182 114.554 -0.033 0.000 2.916 120 T HA 0.860 5.211 4.350 0.002 0.000 0.298 120 T C -0.402 174.288 174.700 -0.016 0.000 1.031 120 T CA 1.001 63.081 62.100 -0.033 0.000 0.993 120 T CB 1.136 69.994 68.868 -0.017 0.000 1.045 120 T HN 2.243 nan 8.240 nan 0.000 0.454 121 A N 3.313 126.123 122.820 -0.016 0.000 2.413 121 A HA 0.880 5.201 4.320 0.002 0.000 0.307 121 A C -1.121 176.620 177.584 0.262 0.000 1.087 121 A CA -0.646 51.439 52.037 0.080 0.000 0.750 121 A CB 1.873 20.891 19.000 0.029 0.000 1.296 121 A HN 0.824 nan 8.150 nan 0.000 0.423 122 V N 1.684 121.766 119.914 0.279 0.000 2.604 122 V HA 0.567 4.688 4.120 0.002 0.000 0.305 122 V C -0.566 175.598 176.094 0.116 0.000 1.043 122 V CA -0.431 61.995 62.300 0.210 0.000 0.888 122 V CB 1.528 33.396 31.823 0.074 0.000 0.995 122 V HN 0.813 nan 8.190 nan 0.000 0.429 123 L N 4.806 125.939 121.223 -0.150 0.000 2.362 123 L HA 0.736 5.077 4.340 0.002 0.000 0.275 123 L C -1.151 175.606 176.870 -0.189 0.000 0.998 123 L CA -0.574 54.089 54.840 -0.295 0.000 0.820 123 L CB 2.014 43.573 42.059 -0.834 0.000 1.270 123 L HN 0.491 nan 8.230 nan 0.000 0.415 124 V N 5.274 125.132 119.914 -0.094 0.000 2.350 124 V HA 0.479 4.601 4.120 0.002 0.000 0.285 124 V C -0.055 176.010 176.094 -0.047 0.000 1.014 124 V CA -0.595 61.666 62.300 -0.065 0.000 0.831 124 V CB 1.330 33.131 31.823 -0.037 0.000 1.000 124 V HN 0.672 nan 8.190 nan 0.000 0.433 125 R N 2.822 123.293 120.500 -0.048 0.000 2.295 125 R HA 0.575 4.917 4.340 0.002 0.000 0.324 125 R C -0.763 175.523 176.300 -0.024 0.000 0.968 125 R CA -0.231 55.852 56.100 -0.028 0.000 0.837 125 R CB 1.476 31.768 30.300 -0.013 0.000 1.133 125 R HN 0.728 nan 8.270 nan 0.000 0.450 126 T N 2.007 116.549 114.554 -0.020 0.000 2.779 126 T HA 0.365 4.717 4.350 0.002 0.000 0.280 126 T C -0.620 174.082 174.700 0.004 0.000 0.987 126 T CA -0.399 61.692 62.100 -0.015 0.000 0.966 126 T CB 1.660 70.522 68.868 -0.009 0.000 0.933 126 T HN 0.378 nan 8.240 nan 0.000 0.442 127 S N 2.537 118.248 115.700 0.017 0.000 2.526 127 S HA 0.587 5.059 4.470 0.002 0.000 0.293 127 S C -0.378 174.377 174.600 0.259 0.000 1.092 127 S CA -1.137 57.126 58.200 0.105 0.000 0.980 127 S CB 1.464 64.733 63.200 0.115 0.000 1.048 127 S HN 0.792 nan 8.310 nan 0.000 0.483 128 K N 0.766 121.337 120.400 0.285 0.000 2.238 128 K HA 0.616 4.937 4.320 0.002 0.000 0.239 128 K C -0.961 175.768 176.600 0.215 0.000 0.987 128 K CA -1.076 55.399 56.287 0.313 0.000 0.857 128 K CB 1.075 33.650 32.500 0.124 0.000 1.154 128 K HN 0.194 nan 8.250 nan 0.000 0.439 129 K N 0.967 121.327 120.400 -0.067 0.000 2.448 129 K HA 0.070 4.392 4.320 0.002 0.000 0.278 129 K C -0.754 175.710 176.600 -0.227 0.000 1.009 129 K CA -0.180 55.851 56.287 -0.425 0.000 0.995 129 K CB 0.793 32.977 32.500 -0.525 0.000 0.917 129 K HN 0.423 nan 8.250 nan 0.000 0.481 130 V N 6.582 126.348 119.914 -0.246 0.000 2.508 130 V HA 0.039 4.160 4.120 0.002 0.000 0.281 130 V C 0.743 176.738 176.094 -0.164 0.000 1.041 130 V CA 0.006 62.208 62.300 -0.163 0.000 1.016 130 V CB 0.510 32.245 31.823 -0.146 0.000 0.984 130 V HN 0.658 nan 8.190 nan 0.000 0.478 131 L N 5.782 126.932 121.223 -0.121 0.000 3.017 131 L HA 0.456 4.797 4.340 0.002 0.000 0.255 131 L C -0.192 176.625 176.870 -0.087 0.000 1.247 131 L CA 0.240 55.016 54.840 -0.107 0.000 1.038 131 L CB 0.774 42.779 42.059 -0.090 0.000 1.380 131 L HN 0.491 nan 8.230 nan 0.000 0.548 132 V N 0.106 119.966 119.914 -0.089 0.000 2.851 132 V HA 0.540 4.661 4.120 0.002 0.000 0.307 132 V C -2.050 173.995 176.094 -0.081 0.000 1.129 132 V CA -1.117 61.138 62.300 -0.075 0.000 0.932 132 V CB 2.641 34.425 31.823 -0.065 0.000 1.024 132 V HN 0.118 nan 8.190 nan 0.000 0.426 133 P HA 0.000 nan 4.420 nan 0.000 0.216 133 P CA 0.000 63.058 63.100 -0.070 0.000 0.800 133 P CB 0.000 31.667 31.700 -0.056 0.000 0.726