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 3fj8_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSIKRG PRTHYGQKAI LFLPLPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.824 175.800 0.039 0.000 0.967 1 F CA 0.000 58.024 58.000 0.040 0.000 1.383 1 F CB 0.000 39.017 39.000 0.029 0.000 1.145 2 N N 3.237 121.947 118.700 0.017 0.000 2.442 2 N HA 0.419 5.160 4.740 0.000 0.000 0.265 2 N C -0.567 174.868 175.510 -0.125 0.000 1.138 2 N CA 0.215 53.251 53.050 -0.024 0.000 0.956 2 N CB 1.425 39.925 38.487 0.022 0.000 1.067 2 N HN 0.303 nan 8.380 nan 0.000 0.474 3 L N 3.924 125.046 121.223 -0.168 0.000 2.325 3 L HA 0.516 4.856 4.340 0.000 0.000 0.278 3 L C -1.857 174.951 176.870 -0.103 0.000 1.023 3 L CA -1.886 52.838 54.840 -0.194 0.000 0.811 3 L CB 1.606 43.503 42.059 -0.271 0.000 1.249 3 L HN 0.244 nan 8.230 nan 0.000 0.431 4 P HA 0.240 nan 4.420 nan 0.000 0.274 4 P C -2.569 174.687 177.300 -0.072 0.000 1.237 4 P CA -1.015 62.047 63.100 -0.064 0.000 0.793 4 P CB 0.000 31.669 31.700 -0.052 0.000 0.977 5 P HA 0.334 nan 4.420 nan 0.000 0.279 5 P C 0.148 177.394 177.300 -0.091 0.000 1.282 5 P CA 0.347 63.407 63.100 -0.066 0.000 0.788 5 P CB 0.124 31.797 31.700 -0.044 0.000 1.139 6 G N 0.275 109.014 108.800 -0.102 0.000 2.730 6 G HA2 -0.036 3.924 3.960 0.000 0.000 0.686 6 G HA3 -0.036 3.924 3.960 0.000 0.000 0.686 6 G C -0.762 173.986 174.900 -0.252 0.000 1.343 6 G CA -0.195 44.828 45.100 -0.129 0.000 0.826 6 G HN 1.034 nan 8.290 nan 0.000 0.582 7 N N -1.877 116.660 118.700 -0.272 0.000 3.201 7 N HA 0.730 5.470 4.740 0.000 0.000 0.344 7 N C 0.070 175.313 175.510 -0.444 0.000 1.465 7 N CA -0.810 51.962 53.050 -0.465 0.000 0.731 7 N CB 0.524 38.881 38.487 -0.215 0.000 1.677 7 N HN 0.515 nan 8.380 nan 0.000 0.631 8 Y N -1.143 119.183 120.300 0.043 0.000 2.584 8 Y HA 0.459 5.010 4.550 0.000 0.000 0.254 8 Y C 1.254 177.178 175.900 0.039 0.000 1.177 8 Y CA -0.649 57.480 58.100 0.048 0.000 1.216 8 Y CB 0.007 38.505 38.460 0.062 0.000 1.172 8 Y HN 0.394 nan 8.280 nan 0.000 0.529 9 K N 1.202 121.669 120.400 0.111 0.000 2.059 9 K HA -0.160 4.160 4.320 0.000 0.000 0.212 9 K C 0.371 177.015 176.600 0.073 0.000 1.050 9 K CA 1.539 57.873 56.287 0.080 0.000 0.927 9 K CB -0.003 32.520 32.500 0.038 0.000 0.714 9 K HN 0.274 nan 8.250 nan 0.000 0.447 10 K N 0.179 120.618 120.400 0.066 0.000 2.350 10 K HA 0.329 4.649 4.320 0.000 0.000 0.241 10 K C -2.630 174.007 176.600 0.063 0.000 0.994 10 K CA -2.237 54.081 56.287 0.052 0.000 0.839 10 K CB 1.577 34.096 32.500 0.032 0.000 1.244 10 K HN -0.141 nan 8.250 nan 0.000 0.443 11 P HA 0.174 nan 4.420 nan 0.000 0.272 11 P C -1.094 176.231 177.300 0.042 0.000 1.240 11 P CA -0.190 62.932 63.100 0.037 0.000 0.791 11 P CB 0.830 32.535 31.700 0.009 0.000 0.978 12 K N -0.152 120.276 120.400 0.046 0.000 2.499 12 K HA 0.584 4.904 4.320 0.000 0.000 0.277 12 K C -0.920 175.721 176.600 0.069 0.000 1.025 12 K CA -0.803 55.521 56.287 0.063 0.000 0.900 12 K CB 1.489 34.046 32.500 0.095 0.000 1.494 12 K HN 0.298 nan 8.250 nan 0.000 0.442 13 L N 2.036 123.329 121.223 0.117 0.000 2.317 13 L HA 0.499 4.839 4.340 0.000 0.000 0.281 13 L C -0.768 176.287 176.870 0.308 0.000 1.024 13 L CA -0.844 54.113 54.840 0.194 0.000 0.810 13 L CB 1.102 43.270 42.059 0.182 0.000 1.240 13 L HN 0.320 nan 8.230 nan 0.000 0.427 14 L N 3.659 125.069 121.223 0.312 0.000 2.287 14 L HA 0.286 4.626 4.340 0.000 0.000 0.280 14 L C -0.824 176.353 176.870 0.511 0.000 1.055 14 L CA -0.455 54.582 54.840 0.329 0.000 0.863 14 L CB 0.410 42.483 42.059 0.024 0.000 1.245 14 L HN 0.482 nan 8.230 nan 0.000 0.432 15 Y N 3.843 124.350 120.300 0.345 0.000 2.404 15 Y HA 0.163 4.713 4.550 0.000 0.000 0.344 15 Y C 0.187 176.094 175.900 0.012 0.000 0.995 15 Y CA -0.388 57.737 58.100 0.041 0.000 1.201 15 Y CB 0.938 39.383 38.460 -0.025 0.000 1.151 15 Y HN 0.577 nan 8.280 nan 0.000 0.517 16 C N 7.076 125.971 119.300 -0.674 0.000 2.373 16 C HA 0.212 4.672 4.460 0.000 0.000 0.354 16 C C 1.723 176.091 174.990 -1.037 0.000 1.249 16 C CA 0.344 58.767 59.018 -0.991 0.000 1.784 16 C CB -1.361 25.873 27.740 -0.844 0.000 2.408 16 C HN 1.068 nan 8.230 nan 0.000 0.542 17 S N 4.583 119.866 115.700 -0.696 0.000 2.442 17 S HA -0.182 4.289 4.470 0.000 0.000 0.236 17 S C 1.682 176.050 174.600 -0.387 0.000 1.007 17 S CA 1.752 59.711 58.200 -0.402 0.000 0.965 17 S CB -0.479 62.587 63.200 -0.222 0.000 0.773 17 S HN 0.900 nan 8.310 nan 0.000 0.504 18 N N 2.632 121.066 118.700 -0.444 0.000 2.013 18 N HA -0.034 4.706 4.740 0.000 0.000 0.195 18 N C 1.532 176.900 175.510 -0.236 0.000 1.051 18 N CA 2.158 55.026 53.050 -0.305 0.000 0.851 18 N CB -1.011 37.300 38.487 -0.292 0.000 1.044 18 N HN 0.529 nan 8.380 nan 0.000 0.422 19 G N -3.032 105.618 108.800 -0.250 0.000 3.377 19 G HA2 0.384 4.344 3.960 0.000 0.000 0.257 19 G HA3 0.384 4.344 3.960 0.000 0.000 0.257 19 G C 0.584 175.201 174.900 -0.472 0.000 1.038 19 G CA 0.276 45.237 45.100 -0.232 0.000 0.809 19 G HN 0.678 nan 8.290 nan 0.000 0.526 20 G N 0.051 108.486 108.800 -0.608 0.000 2.147 20 G HA2 -0.250 3.710 3.960 0.000 0.000 0.244 20 G HA3 -0.250 3.710 3.960 0.000 0.000 0.244 20 G C 0.034 174.448 174.900 -0.810 0.000 1.005 20 G CA 0.244 44.891 45.100 -0.754 0.000 0.713 20 G HN 0.720 nan 8.290 nan 0.000 0.515 21 H N -1.125 117.598 119.070 -0.579 0.000 2.481 21 H HA 0.629 5.185 4.556 0.000 0.000 0.339 21 H C 0.084 175.131 175.328 -0.469 0.000 1.131 21 H CA -0.263 55.561 56.048 -0.372 0.000 1.301 21 H CB 0.647 30.310 29.762 -0.164 0.000 1.476 21 H HN 0.139 nan 8.280 nan 0.000 0.529 22 F N 1.542 121.606 119.950 0.189 0.000 2.394 22 F HA 0.144 4.671 4.527 0.000 0.000 0.340 22 F C 0.082 175.976 175.800 0.158 0.000 1.105 22 F CA -0.934 57.179 58.000 0.189 0.000 1.124 22 F CB 0.650 39.752 39.000 0.170 0.000 1.145 22 F HN 0.304 nan 8.300 nan 0.000 0.505 23 L N 4.568 125.966 121.223 0.291 0.000 2.499 23 L HA 0.229 4.569 4.340 0.000 0.000 0.273 23 L C -0.054 176.884 176.870 0.113 0.000 1.195 23 L CA 0.385 55.314 54.840 0.148 0.000 0.882 23 L CB 0.096 42.151 42.059 -0.006 0.000 1.133 23 L HN 0.709 nan 8.230 nan 0.000 0.483 24 R N 5.348 125.892 120.500 0.074 0.000 2.621 24 R HA 0.619 4.959 4.340 0.000 0.000 0.292 24 R C -1.488 174.825 176.300 0.021 0.000 0.969 24 R CA -0.670 55.472 56.100 0.071 0.000 0.887 24 R CB 1.108 31.468 30.300 0.101 0.000 1.180 24 R HN 0.754 nan 8.270 nan 0.000 0.450 25 I N 6.299 126.880 120.570 0.019 0.000 2.390 25 I HA 0.243 4.413 4.170 0.000 0.000 0.283 25 I C -0.061 176.009 176.117 -0.078 0.000 1.016 25 I CA -0.634 60.652 61.300 -0.023 0.000 1.151 25 I CB 1.413 39.393 38.000 -0.032 0.000 1.293 25 I HN 0.450 nan 8.210 nan 0.000 0.458 26 L N 7.407 128.550 121.223 -0.134 0.000 2.466 26 L HA 0.235 4.576 4.340 0.000 0.000 0.257 26 L C -1.254 175.449 176.870 -0.278 0.000 1.189 26 L CA -1.347 53.310 54.840 -0.305 0.000 0.813 26 L CB 0.422 42.369 42.059 -0.186 0.000 1.118 26 L HN 0.299 nan 8.230 nan 0.000 0.471 27 P HA -0.184 nan 4.420 nan 0.000 0.216 27 P C 0.621 177.872 177.300 -0.081 0.000 1.153 27 P CA 1.231 64.226 63.100 -0.176 0.000 0.858 27 P CB 0.006 31.619 31.700 -0.144 0.000 0.789 28 D N -1.778 118.578 120.400 -0.073 0.000 2.363 28 D HA 0.025 4.666 4.640 0.000 0.000 0.226 28 D C 1.361 177.657 176.300 -0.007 0.000 1.020 28 D CA 0.837 54.818 54.000 -0.031 0.000 0.892 28 D CB -0.914 39.868 40.800 -0.030 0.000 0.900 28 D HN 0.269 nan 8.370 nan 0.000 0.531 29 G N -0.081 108.713 108.800 -0.010 0.000 2.176 29 G HA2 -0.268 3.692 3.960 0.000 0.000 0.253 29 G HA3 -0.268 3.692 3.960 0.000 0.000 0.253 29 G C 0.387 175.317 174.900 0.049 0.000 0.979 29 G CA 0.402 45.526 45.100 0.041 0.000 0.641 29 G HN 0.693 nan 8.290 nan 0.000 0.530 30 T N 0.151 114.708 114.554 0.006 0.000 2.907 30 T HA 0.530 4.880 4.350 0.000 0.000 0.298 30 T C 0.267 174.967 174.700 -0.001 0.000 1.017 30 T CA 0.210 62.316 62.100 0.010 0.000 1.118 30 T CB 1.226 70.086 68.868 -0.012 0.000 0.948 30 T HN 0.696 nan 8.240 nan 0.000 0.531 31 V N 6.568 126.489 119.914 0.011 0.000 2.495 31 V HA 0.593 4.714 4.120 0.000 0.000 0.298 31 V C -0.283 175.803 176.094 -0.014 0.000 1.031 31 V CA -0.557 61.740 62.300 -0.004 0.000 0.871 31 V CB 1.635 33.457 31.823 -0.002 0.000 0.988 31 V HN 1.123 nan 8.190 nan 0.000 0.432 32 D N 3.182 123.571 120.400 -0.018 0.000 3.103 32 D HA 0.571 5.211 4.640 0.000 0.000 0.337 32 D C -0.282 176.003 176.300 -0.025 0.000 1.356 32 D CA -0.204 53.773 54.000 -0.037 0.000 0.951 32 D CB 1.486 42.256 40.800 -0.049 0.000 1.438 32 D HN 0.705 nan 8.370 nan 0.000 0.562 33 G N -1.659 107.092 108.800 -0.083 0.000 2.519 33 G HA2 0.565 4.525 3.960 0.000 0.000 0.307 33 G HA3 0.565 4.525 3.960 0.000 0.000 0.307 33 G C -1.308 173.608 174.900 0.026 0.000 1.266 33 G CA -0.475 44.606 45.100 -0.033 0.000 0.970 33 G HN 0.546 nan 8.290 nan 0.000 0.481 34 T N -0.667 114.033 114.554 0.244 0.000 2.900 34 T HA 0.450 4.800 4.350 0.000 0.000 0.303 34 T C 0.622 175.584 174.700 0.438 0.000 1.142 34 T CA -0.639 61.657 62.100 0.326 0.000 1.007 34 T CB 1.752 70.753 68.868 0.222 0.000 1.156 34 T HN 0.401 nan 8.240 nan 0.000 0.490 35 R N 0.983 121.691 120.500 0.346 0.000 2.312 35 R HA 0.176 4.516 4.340 0.000 0.000 0.205 35 R C -0.192 176.306 176.300 0.330 0.000 0.904 35 R CA -0.157 56.121 56.100 0.298 0.000 1.052 35 R CB 0.216 30.570 30.300 0.090 0.000 1.014 35 R HN 0.511 nan 8.270 nan 0.000 0.503 36 D N 1.047 121.589 120.400 0.235 0.000 2.338 36 D HA 0.013 4.654 4.640 0.000 0.000 0.255 36 D C 0.632 176.965 176.300 0.054 0.000 1.237 36 D CA 0.133 54.211 54.000 0.130 0.000 0.883 36 D CB 0.723 41.577 40.800 0.091 0.000 1.087 36 D HN -0.040 nan 8.370 nan 0.000 0.485 37 R N 1.945 122.431 120.500 -0.022 0.000 2.316 37 R HA -0.041 4.299 4.340 0.000 0.000 0.202 37 R C 1.596 177.803 176.300 -0.156 0.000 1.029 37 R CA 0.775 56.746 56.100 -0.215 0.000 1.018 37 R CB 0.020 30.202 30.300 -0.198 0.000 0.888 37 R HN 0.463 nan 8.270 nan 0.000 0.471 38 S N -0.247 115.407 115.700 -0.075 0.000 2.528 38 S HA -0.038 4.432 4.470 0.000 0.000 0.219 38 S C 0.679 175.237 174.600 -0.070 0.000 0.985 38 S CA -0.327 57.833 58.200 -0.067 0.000 0.914 38 S CB 0.083 63.261 63.200 -0.037 0.000 0.776 38 S HN 0.117 nan 8.310 nan 0.000 0.526 39 D N 1.855 122.224 120.400 -0.052 0.000 2.525 39 D HA -0.030 4.610 4.640 0.000 0.000 0.235 39 D C 0.309 176.543 176.300 -0.111 0.000 1.137 39 D CA 0.426 54.403 54.000 -0.038 0.000 0.868 39 D CB 0.646 41.465 40.800 0.032 0.000 1.180 39 D HN 0.243 nan 8.370 nan 0.000 0.465 40 Q N 2.202 121.871 119.800 -0.218 0.000 2.280 40 Q HA -0.003 4.337 4.340 0.000 0.000 0.201 40 Q C 0.122 175.846 176.000 -0.461 0.000 0.890 40 Q CA 0.334 55.932 55.803 -0.340 0.000 0.947 40 Q CB 0.121 28.626 28.738 -0.390 0.000 1.081 40 Q HN 0.564 nan 8.270 nan 0.000 0.502 41 H N -0.545 118.513 119.070 -0.019 0.000 2.512 41 H HA 0.214 4.770 4.556 0.000 0.000 0.276 41 H C 1.463 176.785 175.328 -0.010 0.000 1.126 41 H CA -0.059 55.979 56.048 -0.017 0.000 1.060 41 H CB 0.428 30.185 29.762 -0.009 0.000 1.646 41 H HN 0.171 nan 8.280 nan 0.000 0.571 42 I N -2.474 118.125 120.570 0.048 0.000 4.057 42 I HA 0.218 4.388 4.170 0.000 0.000 0.334 42 I C -0.315 175.809 176.117 0.012 0.000 1.308 42 I CA -0.286 61.046 61.300 0.053 0.000 1.125 42 I CB 0.362 38.394 38.000 0.053 0.000 1.034 42 I HN -0.111 nan 8.210 nan 0.000 0.401 43 Q N 3.198 122.983 119.800 -0.025 0.000 2.307 43 Q HA 0.555 4.895 4.340 0.000 0.000 0.261 43 Q C -0.976 175.007 176.000 -0.027 0.000 1.051 43 Q CA 0.668 56.452 55.803 -0.032 0.000 0.911 43 Q CB 1.182 29.889 28.738 -0.051 0.000 1.227 43 Q HN 0.454 nan 8.270 nan 0.000 0.418 44 L N 2.093 123.304 121.223 -0.020 0.000 2.346 44 L HA 0.477 4.817 4.340 0.000 0.000 0.276 44 L C -0.325 176.529 176.870 -0.026 0.000 1.006 44 L CA -1.231 53.584 54.840 -0.042 0.000 0.817 44 L CB 1.783 43.803 42.059 -0.064 0.000 1.272 44 L HN 0.401 nan 8.230 nan 0.000 0.421 45 Q N 2.948 122.723 119.800 -0.042 0.000 2.368 45 Q HA 0.525 4.865 4.340 0.000 0.000 0.256 45 Q C -1.390 174.609 176.000 -0.002 0.000 0.980 45 Q CA -0.257 55.540 55.803 -0.009 0.000 0.887 45 Q CB 1.339 30.062 28.738 -0.024 0.000 1.221 45 Q HN 0.458 nan 8.270 nan 0.000 0.458 46 L N 2.606 123.850 121.223 0.035 0.000 2.357 46 L HA 0.681 5.021 4.340 0.000 0.000 0.273 46 L C -0.234 176.555 176.870 -0.136 0.000 1.080 46 L CA 0.139 54.960 54.840 -0.032 0.000 0.803 46 L CB 1.776 43.849 42.059 0.025 0.000 1.174 46 L HN 0.853 nan 8.230 nan 0.000 0.443 47 S N 0.975 116.534 115.700 -0.235 0.000 2.564 47 S HA 0.916 5.386 4.470 0.000 0.000 0.274 47 S C -0.917 173.482 174.600 -0.335 0.000 1.124 47 S CA -0.831 57.237 58.200 -0.219 0.000 0.869 47 S CB 1.816 65.058 63.200 0.070 0.000 1.105 47 S HN 0.738 nan 8.310 nan 0.000 0.472 48 A N 1.114 123.781 122.820 -0.255 0.000 2.271 48 A HA 0.704 5.024 4.320 0.000 0.000 0.317 48 A C 0.632 178.214 177.584 -0.004 0.000 1.245 48 A CA -0.526 51.422 52.037 -0.147 0.000 0.857 48 A CB 0.923 19.941 19.000 0.030 0.000 1.175 48 A HN 0.946 nan 8.150 nan 0.000 0.512 49 E N 2.313 122.479 120.200 -0.057 0.000 2.013 49 E HA 0.073 4.423 4.350 0.000 0.000 0.196 49 E C 0.698 177.307 176.600 0.016 0.000 0.964 49 E CA 1.483 57.876 56.400 -0.012 0.000 0.854 49 E CB -0.056 29.564 29.700 -0.132 0.000 0.816 49 E HN 0.570 nan 8.360 nan 0.000 0.489 50 S N -0.562 115.140 115.700 0.003 0.000 2.707 50 S HA 0.389 4.859 4.470 0.000 0.000 0.276 50 S C -0.695 173.960 174.600 0.091 0.000 1.179 50 S CA -0.767 57.462 58.200 0.048 0.000 0.992 50 S CB 1.504 64.728 63.200 0.040 0.000 1.030 50 S HN 0.223 nan 8.310 nan 0.000 0.554 51 V N 1.834 121.834 119.914 0.145 0.000 2.617 51 V HA 0.329 4.450 4.120 0.000 0.000 0.304 51 V C 1.522 177.749 176.094 0.222 0.000 1.040 51 V CA 1.386 63.808 62.300 0.202 0.000 1.149 51 V CB -0.182 31.808 31.823 0.279 0.000 0.914 51 V HN 1.262 nan 8.190 nan 0.000 0.487 52 G N 3.750 112.619 108.800 0.114 0.000 2.205 52 G HA2 -0.227 3.733 3.960 0.000 0.000 0.261 52 G HA3 -0.227 3.733 3.960 0.000 0.000 0.261 52 G C 0.027 174.963 174.900 0.060 0.000 0.980 52 G CA 0.292 45.399 45.100 0.012 0.000 0.632 52 G HN 0.726 nan 8.290 nan 0.000 0.533 53 E N 0.190 120.421 120.200 0.051 0.000 2.145 53 E HA 0.549 4.899 4.350 0.000 0.000 0.270 53 E C 0.152 176.691 176.600 -0.101 0.000 0.906 53 E CA -0.414 55.972 56.400 -0.023 0.000 0.761 53 E CB 2.539 32.194 29.700 -0.075 0.000 1.116 53 E HN 0.744 nan 8.360 nan 0.000 0.408 54 V N 0.323 120.187 119.914 -0.084 0.000 3.046 54 V HA 0.579 4.699 4.120 0.000 0.000 0.316 54 V C -1.218 174.774 176.094 -0.170 0.000 1.104 54 V CA -0.824 61.379 62.300 -0.161 0.000 1.006 54 V CB 1.180 32.945 31.823 -0.097 0.000 1.058 54 V HN 0.489 nan 8.190 nan 0.000 0.440 55 Y N 1.252 121.565 120.300 0.022 0.000 2.446 55 Y HA 0.758 5.308 4.550 0.000 0.000 0.338 55 Y C 0.110 176.054 175.900 0.073 0.000 1.055 55 Y CA -1.165 57.009 58.100 0.123 0.000 1.101 55 Y CB 1.952 40.507 38.460 0.158 0.000 1.221 55 Y HN 0.564 nan 8.280 nan 0.000 0.460 56 I N 3.454 124.183 120.570 0.264 0.000 2.448 56 I HA 0.323 4.493 4.170 0.000 0.000 0.281 56 I C -0.709 175.404 176.117 -0.007 0.000 1.027 56 I CA -0.707 60.602 61.300 0.015 0.000 1.111 56 I CB 1.388 39.268 38.000 -0.199 0.000 1.236 56 I HN 0.410 nan 8.210 nan 0.000 0.452 57 K N 4.258 124.592 120.400 -0.110 0.000 2.221 57 K HA 0.414 4.734 4.320 0.000 0.000 0.258 57 K C -0.276 176.190 176.600 -0.223 0.000 0.944 57 K CA -0.454 55.639 56.287 -0.323 0.000 0.823 57 K CB 1.889 34.025 32.500 -0.607 0.000 1.113 57 K HN 0.463 nan 8.250 nan 0.000 0.431 58 S N 2.369 117.942 115.700 -0.212 0.000 2.443 58 S HA -0.010 4.460 4.470 0.000 0.000 0.284 58 S C 1.229 175.759 174.600 -0.116 0.000 1.206 58 S CA -0.177 57.956 58.200 -0.112 0.000 1.074 58 S CB 0.196 63.362 63.200 -0.055 0.000 0.963 58 S HN 0.747 nan 8.310 nan 0.000 0.501 59 T N 2.203 116.705 114.554 -0.086 0.000 2.929 59 T HA -0.136 4.214 4.350 0.000 0.000 0.271 59 T C 1.428 176.094 174.700 -0.057 0.000 1.085 59 T CA 1.370 63.425 62.100 -0.076 0.000 1.125 59 T CB -0.257 68.579 68.868 -0.055 0.000 0.874 59 T HN 0.641 nan 8.240 nan 0.000 0.494 60 E N 2.024 122.202 120.200 -0.037 0.000 2.028 60 E HA -0.078 4.273 4.350 0.000 0.000 0.190 60 E C 2.329 178.938 176.600 0.014 0.000 0.984 60 E CA 1.902 58.292 56.400 -0.016 0.000 0.800 60 E CB -0.477 29.212 29.700 -0.018 0.000 0.758 60 E HN 0.726 nan 8.360 nan 0.000 0.448 61 T N -4.173 110.398 114.554 0.029 0.000 3.022 61 T HA 0.323 4.673 4.350 0.000 0.000 0.250 61 T C 1.532 176.211 174.700 -0.034 0.000 1.060 61 T CA 0.533 62.644 62.100 0.017 0.000 1.013 61 T CB 0.402 69.289 68.868 0.032 0.000 0.982 61 T HN 0.357 nan 8.240 nan 0.000 0.508 62 G N 1.341 110.087 108.800 -0.090 0.000 2.184 62 G HA2 -0.266 3.694 3.960 0.000 0.000 0.264 62 G HA3 -0.266 3.694 3.960 0.000 0.000 0.264 62 G C -0.074 174.688 174.900 -0.231 0.000 0.975 62 G CA 0.240 45.243 45.100 -0.161 0.000 0.642 62 G HN 0.695 nan 8.290 nan 0.000 0.536 63 Q N -0.847 118.860 119.800 -0.155 0.000 2.368 63 Q HA 0.566 4.906 4.340 0.000 0.000 0.237 63 Q C -0.567 175.293 176.000 -0.232 0.000 0.987 63 Q CA -0.156 55.592 55.803 -0.092 0.000 0.896 63 Q CB 0.685 29.411 28.738 -0.020 0.000 1.241 63 Q HN 0.416 nan 8.270 nan 0.000 0.485 64 Y N 0.440 120.718 120.300 -0.037 0.000 2.377 64 Y HA 0.282 4.833 4.550 0.000 0.000 0.339 64 Y C -0.176 175.693 175.900 -0.052 0.000 1.011 64 Y CA -0.986 57.096 58.100 -0.031 0.000 1.093 64 Y CB 1.022 39.467 38.460 -0.025 0.000 1.201 64 Y HN 0.493 nan 8.280 nan 0.000 0.455 65 L N 3.151 124.438 121.223 0.106 0.000 2.453 65 L HA 0.572 4.913 4.340 0.000 0.000 0.272 65 L C -0.215 176.739 176.870 0.140 0.000 1.182 65 L CA 0.381 55.238 54.840 0.028 0.000 0.858 65 L CB -0.105 41.902 42.059 -0.086 0.000 1.120 65 L HN 0.750 nan 8.230 nan 0.000 0.474 66 A N 6.082 128.853 122.820 -0.082 0.000 2.594 66 A HA 0.748 5.068 4.320 0.000 0.000 0.291 66 A C -1.219 176.332 177.584 -0.054 0.000 1.105 66 A CA -0.687 51.252 52.037 -0.163 0.000 0.694 66 A CB 1.422 19.998 19.000 -0.708 0.000 1.291 66 A HN 0.765 nan 8.150 nan 0.000 0.410 67 M N 2.136 121.815 119.600 0.132 0.000 2.259 67 M HA 0.444 4.924 4.480 0.000 0.000 0.304 67 M C -1.153 175.375 176.300 0.380 0.000 1.019 67 M CA -0.593 54.879 55.300 0.288 0.000 0.922 67 M CB 1.376 34.195 32.600 0.366 0.000 1.600 67 M HN 0.951 nan 8.290 nan 0.000 0.433 68 D N 2.136 122.791 120.400 0.424 0.000 2.447 68 D HA 0.181 4.822 4.640 0.000 0.000 0.265 68 D C 1.006 177.452 176.300 0.244 0.000 1.250 68 D CA 0.049 54.266 54.000 0.360 0.000 1.046 68 D CB 0.257 41.172 40.800 0.193 0.000 1.095 68 D HN 0.695 nan 8.370 nan 0.000 0.555 69 T N -4.057 110.623 114.554 0.210 0.000 3.051 69 T HA -0.091 4.259 4.350 0.000 0.000 0.269 69 T C 0.644 175.408 174.700 0.106 0.000 1.127 69 T CA 0.713 62.909 62.100 0.160 0.000 1.107 69 T CB -0.262 68.719 68.868 0.188 0.000 0.898 69 T HN 0.349 nan 8.240 nan 0.000 0.517 70 D N 0.935 121.342 120.400 0.011 0.000 2.363 70 D HA 0.249 4.889 4.640 0.000 0.000 0.214 70 D C 1.545 177.584 176.300 -0.435 0.000 1.093 70 D CA 0.613 54.555 54.000 -0.096 0.000 0.837 70 D CB 0.266 41.023 40.800 -0.072 0.000 0.948 70 D HN 0.605 nan 8.370 nan 0.000 0.507 71 G N 1.052 109.562 108.800 -0.483 0.000 2.143 71 G HA2 -0.227 3.733 3.960 0.000 0.000 0.249 71 G HA3 -0.227 3.733 3.960 0.000 0.000 0.249 71 G C 0.135 174.836 174.900 -0.331 0.000 0.981 71 G CA -0.286 44.350 45.100 -0.773 0.000 0.665 71 G HN 0.213 nan 8.290 nan 0.000 0.528 72 L N 0.721 121.869 121.223 -0.125 0.000 2.289 72 L HA 0.551 4.891 4.340 0.000 0.000 0.285 72 L C 1.207 178.158 176.870 0.135 0.000 1.049 72 L CA -0.545 54.284 54.840 -0.019 0.000 0.804 72 L CB 1.176 43.228 42.059 -0.012 0.000 1.195 72 L HN 0.101 nan 8.230 nan 0.000 0.428 73 L N 4.517 125.808 121.223 0.112 0.000 2.436 73 L HA 0.306 4.647 4.340 0.000 0.000 0.265 73 L C -0.544 176.462 176.870 0.227 0.000 1.168 73 L CA -0.259 54.665 54.840 0.141 0.000 0.815 73 L CB 0.548 42.635 42.059 0.047 0.000 1.109 73 L HN 0.571 nan 8.230 nan 0.000 0.462 74 Y N -0.639 119.697 120.300 0.061 0.000 2.641 74 Y HA 0.638 5.188 4.550 0.000 0.000 0.333 74 Y C -0.293 175.643 175.900 0.059 0.000 1.174 74 Y CA -1.499 56.626 58.100 0.042 0.000 1.057 74 Y CB 0.847 39.329 38.460 0.036 0.000 1.322 74 Y HN 0.495 nan 8.280 nan 0.000 0.457 75 G N 1.256 110.128 108.800 0.120 0.000 2.355 75 G HA2 0.424 4.384 3.960 0.000 0.000 0.276 75 G HA3 0.424 4.384 3.960 0.000 0.000 0.276 75 G C -0.827 174.154 174.900 0.134 0.000 1.198 75 G CA -0.245 44.880 45.100 0.042 0.000 0.876 75 G HN 0.739 nan 8.290 nan 0.000 0.478 76 S N 1.324 117.048 115.700 0.040 0.000 2.525 76 S HA 0.252 4.723 4.470 0.000 0.000 0.290 76 S C 1.142 175.846 174.600 0.173 0.000 1.152 76 S CA -0.701 57.590 58.200 0.151 0.000 1.072 76 S CB 1.469 64.704 63.200 0.058 0.000 1.027 76 S HN 0.533 nan 8.310 nan 0.000 0.500 77 Q N 1.676 121.572 119.800 0.161 0.000 2.230 77 Q HA 0.043 4.383 4.340 0.000 0.000 0.202 77 Q C 0.928 177.015 176.000 0.145 0.000 0.963 77 Q CA 1.003 56.883 55.803 0.128 0.000 0.866 77 Q CB -0.305 28.487 28.738 0.091 0.000 0.931 77 Q HN 0.892 nan 8.270 nan 0.000 0.452 78 T N -1.831 112.788 114.554 0.107 0.000 2.906 78 T HA 0.547 4.897 4.350 0.000 0.000 0.295 78 T C -2.895 171.679 174.700 -0.210 0.000 1.075 78 T CA -2.191 59.905 62.100 -0.007 0.000 1.005 78 T CB 2.913 71.762 68.868 -0.032 0.000 1.136 78 T HN -0.185 nan 8.240 nan 0.000 0.498 79 P HA 0.360 nan 4.420 nan 0.000 0.292 79 P C -1.328 175.753 177.300 -0.365 0.000 1.326 79 P CA -0.321 62.231 63.100 -0.914 0.000 0.787 79 P CB 0.517 31.121 31.700 -1.826 0.000 0.903 80 N N 1.239 119.864 118.700 -0.126 0.000 3.229 80 N HA 0.155 4.895 4.740 0.000 0.000 0.315 80 N C 0.982 176.503 175.510 0.019 0.000 1.520 80 N CA -0.908 52.124 53.050 -0.030 0.000 0.769 80 N CB 0.250 38.723 38.487 -0.023 0.000 1.766 80 N HN 0.231 nan 8.380 nan 0.000 0.618 81 E N -0.695 119.494 120.200 -0.018 0.000 2.209 81 E HA -0.218 4.132 4.350 0.000 0.000 0.196 81 E C 0.502 177.031 176.600 -0.118 0.000 0.993 81 E CA 1.347 57.705 56.400 -0.069 0.000 0.819 81 E CB -0.380 29.276 29.700 -0.074 0.000 0.745 81 E HN 0.647 nan 8.360 nan 0.000 0.477 82 E N -0.072 120.090 120.200 -0.064 0.000 2.427 82 E HA -0.044 4.306 4.350 0.000 0.000 0.196 82 E C 1.218 177.713 176.600 -0.175 0.000 1.028 82 E CA 0.649 57.008 56.400 -0.068 0.000 0.864 82 E CB 0.099 29.849 29.700 0.084 0.000 0.813 82 E HN 0.410 nan 8.360 nan 0.000 0.514 83 C N 0.642 119.866 119.300 -0.126 0.000 2.791 83 C HA 0.263 4.723 4.460 0.000 0.000 0.270 83 C C 0.984 175.860 174.990 -0.189 0.000 1.257 83 C CA -0.515 58.482 59.018 -0.035 0.000 1.699 83 C CB -0.730 27.119 27.740 0.181 0.000 1.904 83 C HN 0.206 nan 8.230 nan 0.000 0.603 84 L N 1.075 122.022 121.223 -0.461 0.000 2.292 84 L HA 0.506 4.846 4.340 0.000 0.000 0.284 84 L C -0.716 175.734 176.870 -0.699 0.000 1.065 84 L CA 0.068 54.593 54.840 -0.525 0.000 0.806 84 L CB 0.755 42.547 42.059 -0.445 0.000 1.175 84 L HN 0.131 nan 8.230 nan 0.000 0.431 85 F N 2.663 122.556 119.950 -0.095 0.000 2.563 85 F HA 0.447 4.975 4.527 0.000 0.000 0.316 85 F C -0.161 175.653 175.800 0.023 0.000 1.076 85 F CA -0.741 57.265 58.000 0.010 0.000 0.921 85 F CB 1.621 40.688 39.000 0.110 0.000 1.209 85 F HN 0.138 nan 8.300 nan 0.000 0.462 86 L N 2.444 123.786 121.223 0.198 0.000 2.312 86 L HA 0.259 4.599 4.340 0.000 0.000 0.287 86 L C 0.162 177.090 176.870 0.097 0.000 1.091 86 L CA -0.126 54.780 54.840 0.109 0.000 0.846 86 L CB 0.472 42.570 42.059 0.065 0.000 1.219 86 L HN 0.662 nan 8.230 nan 0.000 0.439 87 E N 5.268 125.506 120.200 0.064 0.000 2.152 87 E HA 0.255 4.605 4.350 0.000 0.000 0.285 87 E C -0.708 175.806 176.600 -0.144 0.000 1.043 87 E CA -0.629 55.705 56.400 -0.111 0.000 0.839 87 E CB 0.615 30.357 29.700 0.070 0.000 1.069 87 E HN 0.428 nan 8.360 nan 0.000 0.399 88 R N 3.177 123.569 120.500 -0.180 0.000 2.837 88 R HA 0.400 4.741 4.340 0.000 0.000 0.271 88 R C -0.709 175.556 176.300 -0.057 0.000 0.993 88 R CA -1.142 54.905 56.100 -0.089 0.000 0.931 88 R CB 0.995 31.308 30.300 0.021 0.000 1.206 88 R HN 0.525 nan 8.270 nan 0.000 0.474 89 L N 1.077 122.287 121.223 -0.022 0.000 2.418 89 L HA 0.340 4.680 4.340 0.000 0.000 0.265 89 L C -0.261 176.663 176.870 0.090 0.000 1.143 89 L CA 0.296 55.146 54.840 0.018 0.000 0.809 89 L CB 0.676 42.738 42.059 0.005 0.000 1.124 89 L HN 0.626 nan 8.230 nan 0.000 0.456 90 E N 1.762 122.043 120.200 0.135 0.000 2.331 90 E HA 0.310 4.660 4.350 0.000 0.000 0.275 90 E C -0.729 176.003 176.600 0.220 0.000 0.895 90 E CA -0.284 56.230 56.400 0.190 0.000 0.753 90 E CB 1.185 31.018 29.700 0.222 0.000 1.216 90 E HN 0.594 nan 8.360 nan 0.000 0.434 91 E N 2.613 122.923 120.200 0.183 0.000 2.660 91 E HA -0.352 3.999 4.350 0.000 0.000 0.260 91 E C -0.561 176.129 176.600 0.149 0.000 1.122 91 E CA 0.864 57.370 56.400 0.177 0.000 0.755 91 E CB -1.539 28.319 29.700 0.264 0.000 1.345 91 E HN 0.806 nan 8.360 nan 0.000 0.421 92 N N -2.548 116.220 118.700 0.113 0.000 2.753 92 N HA -0.283 4.457 4.740 0.000 0.000 0.251 92 N C 0.377 175.952 175.510 0.108 0.000 1.097 92 N CA 1.630 54.729 53.050 0.082 0.000 0.786 92 N CB -0.822 37.700 38.487 0.058 0.000 1.137 92 N HN 0.624 nan 8.380 nan 0.000 0.566 93 H N -2.344 116.703 119.070 -0.039 0.000 1.874 93 H HA 0.272 4.829 4.556 0.000 0.000 0.163 93 H C -0.334 174.879 175.328 -0.192 0.000 0.956 93 H CA 0.238 56.180 56.048 -0.176 0.000 0.967 93 H CB 0.251 29.801 29.762 -0.353 0.000 0.950 93 H HN 0.135 nan 8.280 nan 0.000 0.345 94 Y N 1.227 121.472 120.300 -0.091 0.000 2.298 94 Y HA 0.332 4.882 4.550 0.000 0.000 0.329 94 Y C 0.163 176.038 175.900 -0.042 0.000 1.293 94 Y CA -0.346 57.693 58.100 -0.102 0.000 1.388 94 Y CB 0.425 38.892 38.460 0.012 0.000 1.309 94 Y HN 0.231 nan 8.280 nan 0.000 0.544 95 N N 0.010 118.827 118.700 0.195 0.000 2.399 95 N HA 0.423 5.163 4.740 0.000 0.000 0.295 95 N C -0.869 174.663 175.510 0.036 0.000 1.048 95 N CA -0.630 52.442 53.050 0.037 0.000 0.886 95 N CB 1.440 39.959 38.487 0.054 0.000 1.185 95 N HN 0.623 nan 8.380 nan 0.000 0.487 96 T N -1.445 113.019 114.554 -0.150 0.000 2.924 96 T HA 0.629 4.979 4.350 0.000 0.000 0.291 96 T C -1.149 173.336 174.700 -0.359 0.000 1.045 96 T CA -0.624 61.479 62.100 0.005 0.000 1.015 96 T CB 0.948 69.946 68.868 0.217 0.000 1.103 96 T HN 0.280 nan 8.240 nan 0.000 0.496 97 Y N 0.393 120.834 120.300 0.234 0.000 2.327 97 Y HA 0.551 5.101 4.550 0.000 0.000 0.325 97 Y C -0.222 175.801 175.900 0.205 0.000 0.999 97 Y CA -1.121 57.055 58.100 0.127 0.000 1.195 97 Y CB 1.215 39.576 38.460 -0.164 0.000 1.132 97 Y HN 0.579 nan 8.280 nan 0.000 0.455 98 I N 2.154 122.862 120.570 0.229 0.000 2.359 98 I HA 0.218 4.388 4.170 0.000 0.000 0.294 98 I C 0.459 176.716 176.117 0.233 0.000 0.987 98 I CA -0.806 60.517 61.300 0.038 0.000 1.225 98 I CB 1.643 39.495 38.000 -0.246 0.000 1.366 98 I HN 0.535 nan 8.210 nan 0.000 0.466 99 S N 5.827 121.673 115.700 0.242 0.000 2.546 99 S HA -0.055 4.416 4.470 0.000 0.000 0.290 99 S C 1.255 175.786 174.600 -0.115 0.000 1.262 99 S CA -0.014 58.203 58.200 0.029 0.000 1.083 99 S CB 0.298 63.638 63.200 0.233 0.000 0.859 99 S HN 0.770 nan 8.310 nan 0.000 0.495 100 K N 4.699 124.943 120.400 -0.259 0.000 2.026 100 K HA -0.162 4.159 4.320 0.000 0.000 0.208 100 K C 2.098 178.562 176.600 -0.227 0.000 1.048 100 K CA 1.702 57.869 56.287 -0.200 0.000 0.929 100 K CB -0.263 32.105 32.500 -0.221 0.000 0.713 100 K HN 0.725 nan 8.250 nan 0.000 0.439 101 K N -0.370 119.844 120.400 -0.310 0.000 2.103 101 K HA -0.158 4.162 4.320 0.000 0.000 0.207 101 K C 0.816 177.046 176.600 -0.617 0.000 1.048 101 K CA 1.455 57.471 56.287 -0.452 0.000 0.930 101 K CB 0.033 32.212 32.500 -0.534 0.000 0.716 101 K HN 0.365 nan 8.250 nan 0.000 0.444 102 H N -1.010 117.976 119.070 -0.139 0.000 2.469 102 H HA 0.256 4.812 4.556 0.000 0.000 0.286 102 H C 1.031 176.186 175.328 -0.287 0.000 1.106 102 H CA 0.379 56.263 56.048 -0.272 0.000 1.055 102 H CB 0.775 30.359 29.762 -0.297 0.000 1.618 102 H HN 0.268 nan 8.280 nan 0.000 0.559 103 A N 1.582 124.309 122.820 -0.154 0.000 1.940 103 A HA -0.203 4.117 4.320 0.000 0.000 0.219 103 A C 2.327 179.826 177.584 -0.142 0.000 1.176 103 A CA 1.688 53.645 52.037 -0.135 0.000 0.631 103 A CB -0.097 18.843 19.000 -0.100 0.000 0.814 103 A HN 0.471 nan 8.150 nan 0.000 0.446 104 E N 0.776 120.886 120.200 -0.151 0.000 2.333 104 E HA -0.198 4.152 4.350 0.000 0.000 0.198 104 E C 1.129 177.633 176.600 -0.159 0.000 1.007 104 E CA 1.504 57.830 56.400 -0.125 0.000 0.845 104 E CB -0.318 29.311 29.700 -0.118 0.000 0.766 104 E HN 0.683 nan 8.360 nan 0.000 0.507 105 K N 0.271 120.494 120.400 -0.295 0.000 2.374 105 K HA 0.093 4.413 4.320 0.000 0.000 0.196 105 K C -0.179 176.307 176.600 -0.190 0.000 1.023 105 K CA 0.081 56.133 56.287 -0.392 0.000 1.103 105 K CB 0.152 32.016 32.500 -1.060 0.000 0.848 105 K HN -0.059 nan 8.250 nan 0.000 0.528 106 N N 0.643 119.253 118.700 -0.149 0.000 2.725 106 N HA -0.160 4.580 4.740 0.000 0.000 0.251 106 N C -1.635 173.857 175.510 -0.031 0.000 1.031 106 N CA 0.755 53.696 53.050 -0.181 0.000 0.720 106 N CB -1.171 37.359 38.487 0.072 0.000 0.930 106 N HN 0.261 nan 8.380 nan 0.000 0.543 107 W N 0.792 121.964 121.300 -0.214 0.000 2.342 107 W HA 0.440 5.101 4.660 0.000 0.000 0.310 107 W C 0.427 176.875 176.519 -0.118 0.000 1.128 107 W CA -0.641 56.673 57.345 -0.051 0.000 1.322 107 W CB -0.526 28.952 29.460 0.030 0.000 1.251 107 W HN -0.016 nan 8.180 nan 0.000 0.439 108 F N 1.283 121.364 119.950 0.218 0.000 2.450 108 F HA 0.452 4.979 4.527 0.000 0.000 0.328 108 F C 0.528 176.413 175.800 0.141 0.000 1.068 108 F CA -1.323 56.773 58.000 0.159 0.000 1.007 108 F CB 0.329 39.362 39.000 0.055 0.000 1.251 108 F HN -0.280 nan 8.300 nan 0.000 0.492 109 V N 1.337 121.457 119.914 0.342 0.000 2.555 109 V HA 0.619 4.739 4.120 0.000 0.000 0.286 109 V C 0.373 176.655 176.094 0.313 0.000 1.044 109 V CA 0.011 62.401 62.300 0.150 0.000 1.026 109 V CB 0.511 32.236 31.823 -0.164 0.000 0.981 109 V HN 0.892 nan 8.190 nan 0.000 0.480 110 G N 4.514 113.449 108.800 0.225 0.000 2.742 110 G HA2 0.667 4.628 3.960 0.000 0.000 0.296 110 G HA3 0.667 4.628 3.960 0.000 0.000 0.296 110 G C -1.757 173.199 174.900 0.093 0.000 1.436 110 G CA -0.675 44.539 45.100 0.190 0.000 0.928 110 G HN 0.571 nan 8.290 nan 0.000 0.520 111 L N 1.126 122.354 121.223 0.008 0.000 2.386 111 L HA 0.499 4.839 4.340 0.000 0.000 0.271 111 L C 0.362 177.162 176.870 -0.117 0.000 0.993 111 L CA -0.985 53.822 54.840 -0.055 0.000 0.819 111 L CB 2.472 44.503 42.059 -0.046 0.000 1.294 111 L HN 0.445 nan 8.230 nan 0.000 0.414 112 K N 1.373 121.705 120.400 -0.114 0.000 2.140 112 K HA 0.213 4.533 4.320 0.000 0.000 0.237 112 K C 0.628 177.183 176.600 -0.075 0.000 1.045 112 K CA -0.505 55.721 56.287 -0.101 0.000 0.896 112 K CB 0.843 33.290 32.500 -0.088 0.000 1.122 112 K HN 0.427 nan 8.250 nan 0.000 0.503 113 K N 0.890 121.265 120.400 -0.041 0.000 2.211 113 K HA -0.149 4.171 4.320 0.000 0.000 0.203 113 K C 1.393 178.068 176.600 0.124 0.000 1.050 113 K CA 1.705 58.007 56.287 0.026 0.000 0.945 113 K CB -0.197 32.297 32.500 -0.010 0.000 0.732 113 K HN 0.509 nan 8.250 nan 0.000 0.451 114 N N -0.349 118.357 118.700 0.011 0.000 2.515 114 N HA -0.019 4.721 4.740 0.000 0.000 0.185 114 N C 0.984 176.378 175.510 -0.194 0.000 1.109 114 N CA 0.988 54.034 53.050 -0.008 0.000 0.903 114 N CB 0.363 38.829 38.487 -0.035 0.000 0.969 114 N HN 0.201 nan 8.380 nan 0.000 0.450 115 G N -0.920 107.588 108.800 -0.487 0.000 2.176 115 G HA2 -0.264 3.697 3.960 0.000 0.000 0.232 115 G HA3 -0.264 3.697 3.960 0.000 0.000 0.232 115 G C -0.003 174.660 174.900 -0.396 0.000 0.986 115 G CA 0.272 44.795 45.100 -0.963 0.000 0.643 115 G HN 0.840 nan 8.290 nan 0.000 0.522 116 S N 0.298 115.862 115.700 -0.227 0.000 2.654 116 S HA 0.761 5.231 4.470 0.000 0.000 0.283 116 S C 0.843 175.378 174.600 -0.108 0.000 1.180 116 S CA -0.456 57.664 58.200 -0.134 0.000 1.021 116 S CB 1.742 64.885 63.200 -0.094 0.000 1.018 116 S HN 1.404 nan 8.310 nan 0.000 0.532 117 I N -1.070 119.457 120.570 -0.073 0.000 2.836 117 I HA 0.345 4.515 4.170 0.000 0.000 0.285 117 I C 0.045 176.126 176.117 -0.059 0.000 1.174 117 I CA -0.493 60.777 61.300 -0.050 0.000 1.405 117 I CB 0.339 38.321 38.000 -0.031 0.000 1.385 117 I HN 0.675 nan 8.210 nan 0.000 0.594 118 K N 5.911 126.279 120.400 -0.053 0.000 2.293 118 K HA 0.377 4.697 4.320 0.000 0.000 0.267 118 K C -0.432 176.118 176.600 -0.083 0.000 1.010 118 K CA -0.705 55.539 56.287 -0.072 0.000 0.875 118 K CB 0.893 33.344 32.500 -0.082 0.000 1.106 118 K HN 0.666 nan 8.250 nan 0.000 0.450 119 R N 2.108 122.539 120.500 -0.115 0.000 2.638 119 R HA -0.081 4.259 4.340 0.000 0.000 0.268 119 R C 1.394 177.532 176.300 -0.269 0.000 1.006 119 R CA 0.509 56.496 56.100 -0.189 0.000 1.088 119 R CB 0.168 30.347 30.300 -0.202 0.000 0.950 119 R HN 0.960 nan 8.270 nan 0.000 0.419 120 G N 4.034 112.563 108.800 -0.452 0.000 2.574 120 G HA2 -0.245 3.715 3.960 0.000 0.000 0.220 120 G HA3 -0.245 3.715 3.960 0.000 0.000 0.220 120 G C -0.947 173.539 174.900 -0.689 0.000 1.173 120 G CA 0.651 45.358 45.100 -0.655 0.000 0.772 120 G HN 0.505 nan 8.290 nan 0.000 0.585 121 P HA -0.013 nan 4.420 nan 0.000 0.225 121 P C 1.671 178.986 177.300 0.025 0.000 1.148 121 P CA 0.731 63.742 63.100 -0.148 0.000 0.779 121 P CB 0.180 31.813 31.700 -0.112 0.000 0.780 122 R N -0.995 119.469 120.500 -0.059 0.000 2.334 122 R HA 0.159 4.499 4.340 0.000 0.000 0.216 122 R C 0.881 177.143 176.300 -0.064 0.000 0.905 122 R CA 0.473 56.571 56.100 -0.004 0.000 1.064 122 R CB -0.714 29.557 30.300 -0.049 0.000 1.046 122 R HN 0.289 nan 8.270 nan 0.000 0.508 123 T N -0.410 114.123 114.554 -0.035 0.000 2.934 123 T HA 0.553 4.903 4.350 0.000 0.000 0.283 123 T C -0.331 174.354 174.700 -0.026 0.000 1.005 123 T CA -0.591 61.428 62.100 -0.136 0.000 1.041 123 T CB 1.542 70.456 68.868 0.077 0.000 1.042 123 T HN 0.472 nan 8.240 nan 0.000 0.505 124 H N -2.415 116.653 119.070 -0.003 0.000 2.984 124 H HA 0.364 4.920 4.556 0.000 0.000 0.298 124 H C -1.821 173.355 175.328 -0.253 0.000 1.378 124 H CA -1.248 54.816 56.048 0.026 0.000 1.241 124 H CB -0.685 29.158 29.762 0.134 0.000 1.894 124 H HN 0.565 nan 8.280 nan 0.000 0.511 125 Y N 1.064 121.396 120.300 0.053 0.000 2.903 125 Y HA 0.247 4.797 4.550 0.000 0.000 0.338 125 Y C 2.014 177.928 175.900 0.023 0.000 1.265 125 Y CA 2.672 60.739 58.100 -0.055 0.000 1.532 125 Y CB 0.185 38.714 38.460 0.115 0.000 1.293 125 Y HN 1.208 nan 8.280 nan 0.000 0.609 126 G N 1.332 110.210 108.800 0.130 0.000 2.232 126 G HA2 -0.225 3.735 3.960 0.000 0.000 0.226 126 G HA3 -0.225 3.735 3.960 0.000 0.000 0.226 126 G C 0.080 174.975 174.900 -0.009 0.000 0.996 126 G CA -0.154 44.994 45.100 0.078 0.000 0.626 126 G HN 0.552 nan 8.290 nan 0.000 0.509 127 Q N 0.222 119.962 119.800 -0.100 0.000 2.299 127 Q HA 0.491 4.831 4.340 0.000 0.000 0.246 127 Q C 0.899 176.757 176.000 -0.236 0.000 0.935 127 Q CA -0.590 55.107 55.803 -0.177 0.000 0.887 127 Q CB 0.959 29.518 28.738 -0.298 0.000 1.223 127 Q HN 0.046 nan 8.270 nan 0.000 0.439 128 K N 0.950 121.213 120.400 -0.228 0.000 2.296 128 K HA -0.022 4.298 4.320 0.000 0.000 0.200 128 K C 1.682 178.066 176.600 -0.360 0.000 1.048 128 K CA 0.811 56.918 56.287 -0.299 0.000 0.966 128 K CB -0.152 32.203 32.500 -0.243 0.000 0.754 128 K HN 0.679 nan 8.250 nan 0.000 0.466 129 A N 2.022 124.660 122.820 -0.303 0.000 1.978 129 A HA -0.132 4.188 4.320 0.000 0.000 0.220 129 A C 2.039 179.424 177.584 -0.332 0.000 1.170 129 A CA 1.371 53.226 52.037 -0.303 0.000 0.636 129 A CB -0.680 18.189 19.000 -0.218 0.000 0.810 129 A HN 0.456 nan 8.150 nan 0.000 0.448 130 I N -3.157 117.227 120.570 -0.311 0.000 3.684 130 I HA 0.273 4.443 4.170 0.000 0.000 0.304 130 I C -0.163 175.879 176.117 -0.126 0.000 1.278 130 I CA -0.109 61.091 61.300 -0.168 0.000 1.272 130 I CB -0.095 37.651 38.000 -0.424 0.000 1.029 130 I HN -0.002 nan 8.210 nan 0.000 0.458 131 L N 2.252 123.236 121.223 -0.398 0.000 2.278 131 L HA 0.427 4.767 4.340 0.000 0.000 0.287 131 L C -0.889 175.696 176.870 -0.475 0.000 1.072 131 L CA -0.106 54.498 54.840 -0.394 0.000 0.819 131 L CB 0.404 42.012 42.059 -0.751 0.000 1.176 131 L HN 0.042 nan 8.230 nan 0.000 0.435 132 F N 3.532 123.531 119.950 0.082 0.000 2.598 132 F HA 0.632 5.159 4.527 0.000 0.000 0.327 132 F C -0.326 175.647 175.800 0.289 0.000 1.057 132 F CA -0.859 57.250 58.000 0.182 0.000 0.957 132 F CB 1.862 41.011 39.000 0.248 0.000 1.278 132 F HN 0.136 nan 8.300 nan 0.000 0.484 133 L N 3.756 125.277 121.223 0.496 0.000 2.438 133 L HA 0.515 4.855 4.340 0.000 0.000 0.270 133 L C -2.579 174.489 176.870 0.329 0.000 0.972 133 L CA -2.353 52.690 54.840 0.339 0.000 0.831 133 L CB 2.301 44.559 42.059 0.330 0.000 1.273 133 L HN 0.205 nan 8.230 nan 0.000 0.405 134 P HA 0.225 nan 4.420 nan 0.000 0.280 134 P C -0.926 176.470 177.300 0.160 0.000 1.386 134 P CA -0.172 63.053 63.100 0.209 0.000 0.899 134 P CB 0.297 32.102 31.700 0.173 0.000 1.098 135 L N 6.408 127.749 121.223 0.198 0.000 2.312 135 L HA 0.407 4.747 4.340 0.000 0.000 0.281 135 L C -1.692 175.237 176.870 0.099 0.000 1.070 135 L CA -2.550 52.376 54.840 0.144 0.000 0.805 135 L CB 1.151 43.329 42.059 0.200 0.000 1.174 135 L HN 0.137 nan 8.230 nan 0.000 0.434 136 P HA 0.038 nan 4.420 nan 0.000 0.269 136 P C -0.224 177.081 177.300 0.009 0.000 1.215 136 P CA -0.197 62.922 63.100 0.031 0.000 0.780 136 P CB 1.000 32.710 31.700 0.017 0.000 0.898 137 V N 0.000 119.911 119.914 -0.005 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.278 62.300 -0.037 0.000 1.235 137 V CB 0.000 31.801 31.823 -0.036 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556