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 1n0f_1_E DATA FIRST_RESID 26 DATA SEQUENCE MLLGTFNITL DAKNRISLPA KLRAFFEGSI VINRGFENCL EVRKPQDFQK DATA SEQUENCE YFEQFNSFPS TQKDTRTLKR LIFANANFVD VDTAGRVLIP NNLINDAKLD DATA SEQUENCE KEIVLIGQFD HLEIWDKKLY EDYLANSESL ETVAERM 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 26 M HA 0.000 nan 4.480 nan 0.000 0.227 26 M C 0.000 175.923 176.300 -0.629 0.000 1.140 26 M CA 0.000 54.702 55.300 -0.997 0.000 0.988 26 M CB 0.000 31.970 32.600 -1.050 0.000 1.302 27 L N 4.813 125.597 121.223 -0.731 0.000 2.278 27 L HA 0.682 5.023 4.340 0.000 0.000 0.287 27 L C -0.698 176.044 176.870 -0.213 0.000 1.072 27 L CA -0.212 54.321 54.840 -0.512 0.000 0.819 27 L CB 0.662 42.325 42.059 -0.661 0.000 1.176 27 L HN 0.683 nan 8.230 nan 0.000 0.435 28 L N 2.627 123.812 121.223 -0.063 0.000 2.327 28 L HA 0.960 5.300 4.340 0.000 0.000 0.258 28 L C 0.441 177.380 176.870 0.116 0.000 1.024 28 L CA -0.886 53.975 54.840 0.035 0.000 0.825 28 L CB 1.971 44.053 42.059 0.039 0.000 1.386 28 L HN 0.724 nan 8.230 nan 0.000 0.417 29 G N 0.301 109.116 108.800 0.026 0.000 2.710 29 G HA2 -0.067 3.893 3.960 0.000 0.000 0.668 29 G HA3 -0.067 3.893 3.960 0.000 0.000 0.668 29 G C -0.810 173.963 174.900 -0.211 0.000 1.320 29 G CA -0.584 44.430 45.100 -0.143 0.000 0.860 29 G HN 0.612 nan 8.290 nan 0.000 0.538 30 T N 0.170 114.397 114.554 -0.545 0.000 2.887 30 T HA 0.764 5.114 4.350 0.000 0.000 0.288 30 T C -0.949 173.288 174.700 -0.773 0.000 1.021 30 T CA -0.128 61.737 62.100 -0.392 0.000 1.000 30 T CB 1.255 69.995 68.868 -0.213 0.000 1.034 30 T HN 0.655 nan 8.240 nan 0.000 0.467 31 F N 1.318 121.236 119.950 -0.054 0.000 2.596 31 F HA 0.422 4.949 4.527 0.000 0.000 0.311 31 F C 0.200 175.981 175.800 -0.032 0.000 1.116 31 F CA -1.083 56.899 58.000 -0.031 0.000 0.957 31 F CB 1.786 40.772 39.000 -0.024 0.000 1.250 31 F HN 0.317 nan 8.300 nan 0.000 0.444 32 N N 4.324 123.110 118.700 0.143 0.000 2.419 32 N HA 0.711 5.451 4.740 0.000 0.000 0.277 32 N C -0.979 174.588 175.510 0.094 0.000 1.006 32 N CA -0.202 52.900 53.050 0.088 0.000 0.923 32 N CB 2.052 40.572 38.487 0.055 0.000 1.140 32 N HN 0.711 nan 8.380 nan 0.000 0.488 33 I N -2.006 118.606 120.570 0.071 0.000 3.354 33 I HA 0.590 4.760 4.170 0.000 0.000 0.316 33 I C -0.809 175.330 176.117 0.037 0.000 1.182 33 I CA -0.701 60.629 61.300 0.051 0.000 0.942 33 I CB 2.354 40.377 38.000 0.038 0.000 1.299 33 I HN 0.078 nan 8.210 nan 0.000 0.473 34 T N 2.686 117.255 114.554 0.024 0.000 2.863 34 T HA 0.449 4.799 4.350 0.000 0.000 0.285 34 T C -0.621 174.085 174.700 0.009 0.000 1.009 34 T CA -0.493 61.618 62.100 0.019 0.000 0.989 34 T CB 1.903 70.781 68.868 0.018 0.000 1.004 34 T HN 0.468 nan 8.240 nan 0.000 0.455 35 L N 4.415 125.644 121.223 0.009 0.000 2.315 35 L HA 0.275 4.615 4.340 0.000 0.000 0.283 35 L C 0.333 177.203 176.870 -0.000 0.000 1.089 35 L CA -0.594 54.246 54.840 -0.000 0.000 0.833 35 L CB 0.382 42.442 42.059 0.000 0.000 1.170 35 L HN 0.795 nan 8.230 nan 0.000 0.442 36 D N 3.671 124.068 120.400 -0.004 0.000 2.393 36 D HA 0.048 4.688 4.640 0.000 0.000 0.246 36 D C 1.016 177.313 176.300 -0.004 0.000 1.275 36 D CA 0.133 54.131 54.000 -0.003 0.000 0.979 36 D CB 0.936 41.733 40.800 -0.005 0.000 1.101 36 D HN 0.477 nan 8.370 nan 0.000 0.505 37 A N 0.053 122.871 122.820 -0.003 0.000 1.978 37 A HA -0.206 4.115 4.320 0.000 0.000 0.220 37 A C 1.722 179.302 177.584 -0.006 0.000 1.170 37 A CA 1.518 53.553 52.037 -0.003 0.000 0.636 37 A CB -0.642 18.357 19.000 -0.002 0.000 0.810 37 A HN 0.605 nan 8.150 nan 0.000 0.448 38 K N -0.338 120.057 120.400 -0.008 0.000 2.520 38 K HA 0.195 4.516 4.320 0.000 0.000 0.205 38 K C -0.209 176.382 176.600 -0.014 0.000 1.035 38 K CA 0.146 56.427 56.287 -0.011 0.000 1.188 38 K CB -0.349 32.145 32.500 -0.011 0.000 0.894 38 K HN 0.615 nan 8.250 nan 0.000 0.497 39 N N 1.299 119.990 118.700 -0.014 0.000 2.725 39 N HA -0.220 4.520 4.740 0.000 0.000 0.249 39 N C -0.915 174.581 175.510 -0.024 0.000 1.103 39 N CA 0.278 53.316 53.050 -0.019 0.000 0.707 39 N CB -0.547 37.927 38.487 -0.021 0.000 1.043 39 N HN 0.230 nan 8.380 nan 0.000 0.553 40 R N 0.239 120.726 120.500 -0.022 0.000 2.720 40 R HA 0.749 5.090 4.340 0.000 0.000 0.272 40 R C -0.218 176.065 176.300 -0.028 0.000 0.991 40 R CA -0.429 55.654 56.100 -0.028 0.000 1.010 40 R CB 1.750 32.036 30.300 -0.024 0.000 1.141 40 R HN 0.088 nan 8.270 nan 0.000 0.494 41 I N 0.166 120.713 120.570 -0.038 0.000 2.608 41 I HA 0.258 4.428 4.170 0.000 0.000 0.295 41 I C -0.665 175.424 176.117 -0.045 0.000 1.049 41 I CA -0.541 60.736 61.300 -0.039 0.000 1.063 41 I CB 2.522 40.491 38.000 -0.052 0.000 1.248 41 I HN 0.544 nan 8.210 nan 0.000 0.424 42 S N 6.625 122.303 115.700 -0.037 0.000 2.422 42 S HA 0.472 4.942 4.470 0.000 0.000 0.308 42 S C -0.188 174.378 174.600 -0.057 0.000 1.097 42 S CA -0.604 57.573 58.200 -0.038 0.000 1.099 42 S CB 0.536 63.723 63.200 -0.021 0.000 0.976 42 S HN 0.327 nan 8.310 nan 0.000 0.471 43 L N 4.887 126.070 121.223 -0.067 0.000 2.513 43 L HA 0.139 4.479 4.340 0.000 0.000 0.272 43 L C -1.529 175.283 176.870 -0.097 0.000 1.187 43 L CA -1.486 53.300 54.840 -0.090 0.000 0.895 43 L CB 0.112 42.144 42.059 -0.045 0.000 1.147 43 L HN 0.422 nan 8.230 nan 0.000 0.483 44 P HA -0.288 nan 4.420 nan 0.000 0.240 44 P C 0.990 178.214 177.300 -0.127 0.000 1.179 44 P CA 1.224 64.188 63.100 -0.227 0.000 0.762 44 P CB 0.147 31.451 31.700 -0.659 0.000 0.849 45 A N -1.904 120.875 122.820 -0.067 0.000 1.691 45 A HA -0.455 3.865 4.320 0.000 0.000 0.227 45 A C 1.968 179.541 177.584 -0.019 0.000 0.423 45 A CA 2.200 54.225 52.037 -0.020 0.000 1.102 45 A CB -2.159 16.839 19.000 -0.002 0.000 1.455 45 A HN 0.282 nan 8.150 nan 0.000 0.714 46 K N -1.226 119.150 120.400 -0.039 0.000 2.020 46 K HA -0.119 4.201 4.320 0.000 0.000 0.212 46 K C 1.831 178.405 176.600 -0.043 0.000 1.050 46 K CA 1.824 58.102 56.287 -0.015 0.000 0.929 46 K CB -0.309 32.209 32.500 0.031 0.000 0.714 46 K HN 0.488 nan 8.250 nan 0.000 0.443 47 L N 0.871 122.016 121.223 -0.131 0.000 2.109 47 L HA -0.067 4.273 4.340 0.000 0.000 0.207 47 L C 2.317 179.266 176.870 0.131 0.000 1.086 47 L CA 1.379 56.181 54.840 -0.063 0.000 0.760 47 L CB -0.800 41.167 42.059 -0.153 0.000 0.910 47 L HN 0.148 nan 8.230 nan 0.000 0.437 48 R N -0.075 120.489 120.500 0.108 0.000 2.139 48 R HA -0.240 4.100 4.340 0.000 0.000 0.243 48 R C 2.163 178.561 176.300 0.162 0.000 1.145 48 R CA 1.417 57.624 56.100 0.179 0.000 0.976 48 R CB -0.139 30.209 30.300 0.079 0.000 0.866 48 R HN 0.360 nan 8.270 nan 0.000 0.449 49 A N 0.948 123.819 122.820 0.086 0.000 1.849 49 A HA -0.257 4.063 4.320 0.000 0.000 0.217 49 A C 1.962 179.559 177.584 0.022 0.000 1.202 49 A CA 1.655 53.719 52.037 0.045 0.000 0.629 49 A CB -1.106 17.909 19.000 0.026 0.000 0.834 49 A HN 0.530 nan 8.150 nan 0.000 0.447 50 F N -0.064 119.766 119.950 -0.199 0.000 2.048 50 F HA -0.213 4.314 4.527 0.000 0.000 0.296 50 F C 0.331 175.884 175.800 -0.411 0.000 1.109 50 F CA 1.377 59.138 58.000 -0.398 0.000 1.214 50 F CB -0.425 38.162 39.000 -0.689 0.000 0.963 50 F HN 0.131 nan 8.300 nan 0.000 0.491 51 F N 1.786 121.861 119.950 0.209 0.000 2.444 51 F HA 0.217 4.744 4.527 0.001 0.000 0.360 51 F C 0.851 176.665 175.800 0.023 0.000 1.106 51 F CA -0.689 57.376 58.000 0.108 0.000 1.170 51 F CB 0.100 39.189 39.000 0.150 0.000 1.113 51 F HN 0.046 nan 8.300 nan 0.000 0.521 52 E N 1.908 122.192 120.200 0.140 0.000 4.347 52 E HA 0.104 4.455 4.350 0.000 0.000 0.570 52 E C 1.897 178.559 176.600 0.103 0.000 0.612 52 E CA 0.440 56.887 56.400 0.078 0.000 3.726 52 E CB -0.247 29.471 29.700 0.030 0.000 2.281 52 E HN 0.703 nan 8.360 nan 0.000 0.382 53 G N -0.375 108.468 108.800 0.072 0.000 2.408 53 G HA2 -0.122 3.838 3.960 0.000 0.000 0.217 53 G HA3 -0.122 3.838 3.960 0.000 0.000 0.217 53 G C 0.520 175.463 174.900 0.073 0.000 1.150 53 G CA 1.059 46.195 45.100 0.061 0.000 0.776 53 G HN 0.356 nan 8.290 nan 0.000 0.542 54 S N -0.855 114.907 115.700 0.104 0.000 2.697 54 S HA 0.752 5.222 4.470 0.000 0.000 0.289 54 S C -0.891 173.800 174.600 0.151 0.000 1.149 54 S CA -0.565 57.706 58.200 0.119 0.000 0.850 54 S CB 2.312 65.600 63.200 0.147 0.000 1.151 54 S HN 0.787 nan 8.310 nan 0.000 0.491 55 I N -2.234 118.402 120.570 0.110 0.000 3.195 55 I HA 0.829 4.999 4.170 0.000 0.000 0.313 55 I C -1.408 174.666 176.117 -0.072 0.000 1.237 55 I CA -1.194 60.138 61.300 0.052 0.000 0.963 55 I CB 1.422 39.381 38.000 -0.069 0.000 1.278 55 I HN 0.486 nan 8.210 nan 0.000 0.460 56 V N 2.985 122.779 119.914 -0.201 0.000 2.483 56 V HA 0.464 4.584 4.120 0.000 0.000 0.295 56 V C 0.538 176.450 176.094 -0.303 0.000 1.035 56 V CA -0.112 61.894 62.300 -0.491 0.000 0.896 56 V CB 1.497 32.795 31.823 -0.876 0.000 0.986 56 V HN 0.908 nan 8.190 nan 0.000 0.447 57 I N 3.458 123.850 120.570 -0.298 0.000 3.136 57 I HA 0.212 4.382 4.170 0.000 0.000 0.262 57 I C 0.869 176.882 176.117 -0.174 0.000 1.132 57 I CA 0.671 61.854 61.300 -0.195 0.000 1.450 57 I CB 0.309 38.214 38.000 -0.158 0.000 1.315 57 I HN 1.110 nan 8.210 nan 0.000 0.460 58 N N 2.051 120.636 118.700 -0.192 0.000 4.417 58 N HA -0.332 4.408 4.740 0.000 0.000 0.333 58 N C -0.180 175.227 175.510 -0.172 0.000 1.488 58 N CA 1.010 53.963 53.050 -0.162 0.000 3.088 58 N CB -0.353 38.069 38.487 -0.107 0.000 0.331 58 N HN 0.525 nan 8.380 nan 0.000 0.898 59 R N 1.517 121.896 120.500 -0.203 0.000 2.357 59 R HA 0.625 4.966 4.340 0.000 0.000 0.296 59 R C 0.645 176.743 176.300 -0.336 0.000 1.052 59 R CA -0.212 55.741 56.100 -0.246 0.000 0.988 59 R CB 0.710 30.872 30.300 -0.230 0.000 1.025 59 R HN 0.728 nan 8.270 nan 0.000 0.469 60 G N 2.348 110.933 108.800 -0.357 0.000 2.606 60 G HA2 0.396 4.356 3.960 0.000 0.000 0.262 60 G HA3 0.396 4.356 3.960 0.000 0.000 0.262 60 G C -1.008 173.583 174.900 -0.515 0.000 1.394 60 G CA -1.024 43.812 45.100 -0.439 0.000 1.044 60 G HN 0.457 nan 8.290 nan 0.000 0.553 61 F N -1.061 118.821 119.950 -0.114 0.000 2.370 61 F HA 0.445 4.972 4.527 0.000 0.000 0.324 61 F C 0.964 176.672 175.800 -0.153 0.000 1.116 61 F CA -0.118 57.837 58.000 -0.074 0.000 1.123 61 F CB 1.286 40.298 39.000 0.020 0.000 1.238 61 F HN 0.526 nan 8.300 nan 0.000 0.536 62 E N 0.724 120.994 120.200 0.116 0.000 2.791 62 E HA -0.292 4.058 4.350 0.000 0.000 0.271 62 E C -0.755 175.743 176.600 -0.170 0.000 1.044 62 E CA 0.876 57.309 56.400 0.055 0.000 0.814 62 E CB -1.745 28.061 29.700 0.176 0.000 1.400 62 E HN 0.661 nan 8.360 nan 0.000 0.423 63 N N -2.636 115.929 118.700 -0.225 0.000 2.806 63 N HA -0.223 4.517 4.740 0.000 0.000 0.248 63 N C 0.446 175.642 175.510 -0.523 0.000 1.081 63 N CA 1.097 53.980 53.050 -0.279 0.000 0.680 63 N CB -1.979 36.429 38.487 -0.132 0.000 0.941 63 N HN 0.601 nan 8.380 nan 0.000 0.554 64 C N -2.249 116.652 119.300 -0.664 0.000 3.580 64 C HA 0.577 5.037 4.460 0.000 0.000 0.337 64 C C 0.506 175.186 174.990 -0.517 0.000 1.412 64 C CA -0.307 58.176 59.018 -0.891 0.000 1.797 64 C CB -0.336 26.372 27.740 -1.719 0.000 2.470 64 C HN 0.441 nan 8.230 nan 0.000 0.691 65 L N 1.652 122.663 121.223 -0.353 0.000 2.619 65 L HA -0.086 4.254 4.340 0.000 0.000 0.533 65 L C -0.485 176.280 176.870 -0.175 0.000 1.002 65 L CA 1.127 55.825 54.840 -0.238 0.000 1.266 65 L CB -1.115 40.826 42.059 -0.197 0.000 1.549 65 L HN 0.627 nan 8.230 nan 0.000 0.778 66 E N 2.116 122.237 120.200 -0.131 0.000 2.195 66 E HA 0.815 5.165 4.350 0.000 0.000 0.271 66 E C -0.855 175.733 176.600 -0.020 0.000 0.923 66 E CA -1.001 55.376 56.400 -0.038 0.000 0.790 66 E CB 2.610 32.219 29.700 -0.152 0.000 1.155 66 E HN 0.267 nan 8.360 nan 0.000 0.402 67 V N 2.910 122.856 119.914 0.053 0.000 2.604 67 V HA 0.545 4.665 4.120 0.000 0.000 0.305 67 V C -0.301 175.898 176.094 0.175 0.000 1.043 67 V CA -0.664 61.634 62.300 -0.003 0.000 0.888 67 V CB 1.726 33.444 31.823 -0.174 0.000 0.995 67 V HN 0.615 nan 8.190 nan 0.000 0.429 68 R N 2.501 123.128 120.500 0.212 0.000 2.707 68 R HA 0.484 4.825 4.340 0.000 0.000 0.272 68 R C -1.144 175.423 176.300 0.444 0.000 1.011 68 R CA -1.086 55.270 56.100 0.426 0.000 0.893 68 R CB 2.710 33.247 30.300 0.396 0.000 1.233 68 R HN 0.575 nan 8.270 nan 0.000 0.464 69 K N 1.896 122.626 120.400 0.550 0.000 2.382 69 K HA 0.073 4.393 4.320 0.000 0.000 0.275 69 K C -1.781 174.989 176.600 0.283 0.000 1.009 69 K CA -1.371 55.142 56.287 0.376 0.000 0.970 69 K CB 0.634 33.235 32.500 0.170 0.000 0.934 69 K HN 0.190 nan 8.250 nan 0.000 0.479 70 P HA -0.293 nan 4.420 nan 0.000 0.215 70 P C 1.089 178.547 177.300 0.263 0.000 1.163 70 P CA 1.476 64.715 63.100 0.232 0.000 0.894 70 P CB 0.153 32.021 31.700 0.280 0.000 0.791 71 Q N -0.826 119.094 119.800 0.200 0.000 2.226 71 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 71 Q C 1.232 177.351 176.000 0.198 0.000 0.975 71 Q CA 1.545 57.452 55.803 0.173 0.000 0.866 71 Q CB -1.337 27.465 28.738 0.107 0.000 0.915 71 Q HN 0.346 nan 8.270 nan 0.000 0.440 72 D N 0.057 120.596 120.400 0.232 0.000 2.194 72 D HA -0.031 4.609 4.640 0.000 0.000 0.204 72 D C 1.580 178.055 176.300 0.292 0.000 0.964 72 D CA 0.392 54.545 54.000 0.255 0.000 0.846 72 D CB -0.284 40.694 40.800 0.298 0.000 0.962 72 D HN 0.201 nan 8.370 nan 0.000 0.490 73 F N 1.883 121.965 119.950 0.220 0.000 2.186 73 F HA -0.194 4.333 4.527 0.000 0.000 0.299 73 F C 2.471 178.472 175.800 0.335 0.000 1.090 73 F CA 1.230 59.393 58.000 0.272 0.000 1.307 73 F CB -0.028 39.058 39.000 0.142 0.000 1.019 73 F HN -0.173 nan 8.300 nan 0.000 0.489 74 Q N 1.023 121.015 119.800 0.320 0.000 2.061 74 Q HA -0.240 4.100 4.340 0.000 0.000 0.204 74 Q C 2.057 178.184 176.000 0.213 0.000 0.984 74 Q CA 2.238 58.192 55.803 0.252 0.000 0.846 74 Q CB -0.392 28.477 28.738 0.219 0.000 0.902 74 Q HN 0.385 nan 8.270 nan 0.000 0.421 75 K N -1.097 119.416 120.400 0.188 0.000 2.148 75 K HA -0.156 4.164 4.320 0.000 0.000 0.204 75 K C 2.042 178.733 176.600 0.152 0.000 1.050 75 K CA 1.088 57.468 56.287 0.154 0.000 0.942 75 K CB -0.311 32.275 32.500 0.143 0.000 0.724 75 K HN 0.292 nan 8.250 nan 0.000 0.446 76 Y N 0.829 121.138 120.300 0.014 0.000 2.145 76 Y HA -0.274 4.277 4.550 0.000 0.000 0.286 76 Y C 1.944 177.875 175.900 0.053 0.000 1.145 76 Y CA 1.278 59.361 58.100 -0.028 0.000 1.148 76 Y CB -0.647 37.752 38.460 -0.102 0.000 0.981 76 Y HN 0.043 nan 8.280 nan 0.000 0.507 77 F N 1.451 121.328 119.950 -0.122 0.000 2.091 77 F HA -0.245 4.282 4.527 0.000 0.000 0.299 77 F C 2.159 177.974 175.800 0.026 0.000 1.103 77 F CA 2.429 60.435 58.000 0.011 0.000 1.228 77 F CB -0.693 38.249 39.000 -0.097 0.000 0.984 77 F HN 0.179 nan 8.300 nan 0.000 0.477 78 E N -0.176 119.958 120.200 -0.111 0.000 2.130 78 E HA -0.313 4.037 4.350 0.000 0.000 0.196 78 E C 2.097 178.498 176.600 -0.331 0.000 0.998 78 E CA 1.676 57.938 56.400 -0.230 0.000 0.806 78 E CB -0.362 29.321 29.700 -0.028 0.000 0.738 78 E HN 0.647 nan 8.360 nan 0.000 0.459 79 Q N -0.754 118.850 119.800 -0.327 0.000 2.368 79 Q HA -0.161 4.180 4.340 0.000 0.000 0.210 79 Q C 1.469 177.106 176.000 -0.605 0.000 0.982 79 Q CA 0.849 56.388 55.803 -0.440 0.000 0.884 79 Q CB -0.014 28.463 28.738 -0.435 0.000 0.933 79 Q HN 0.288 nan 8.270 nan 0.000 0.460 80 F N 0.285 120.012 119.950 -0.373 0.000 2.274 80 F HA 0.021 4.548 4.527 0.000 0.000 0.288 80 F C 1.854 177.529 175.800 -0.208 0.000 1.069 80 F CA 0.405 58.322 58.000 -0.139 0.000 1.343 80 F CB -0.350 38.555 39.000 -0.158 0.000 1.089 80 F HN -0.036 nan 8.300 nan 0.000 0.517 81 N N 0.160 118.664 118.700 -0.327 0.000 2.405 81 N HA -0.182 4.558 4.740 0.000 0.000 0.189 81 N C 1.631 177.057 175.510 -0.140 0.000 1.021 81 N CA 1.324 54.227 53.050 -0.246 0.000 0.891 81 N CB -0.369 37.923 38.487 -0.325 0.000 0.955 81 N HN 0.221 nan 8.380 nan 0.000 0.443 82 S N -1.372 114.181 115.700 -0.245 0.000 2.607 82 S HA 0.059 4.530 4.470 0.000 0.000 0.224 82 S C 0.163 174.583 174.600 -0.301 0.000 0.969 82 S CA -0.093 57.931 58.200 -0.294 0.000 0.927 82 S CB -0.347 62.602 63.200 -0.420 0.000 0.772 82 S HN 0.034 nan 8.310 nan 0.000 0.533 83 F N 2.152 122.081 119.950 -0.035 0.000 2.421 83 F HA 0.473 5.000 4.527 0.000 0.000 0.337 83 F C -1.177 174.627 175.800 0.007 0.000 1.105 83 F CA -2.358 55.646 58.000 0.006 0.000 1.049 83 F CB 0.760 39.801 39.000 0.068 0.000 1.139 83 F HN -0.084 nan 8.300 nan 0.000 0.479 84 P HA -0.400 nan 4.420 nan 0.000 0.218 84 P C 1.250 178.608 177.300 0.097 0.000 1.018 84 P CA 3.379 66.553 63.100 0.123 0.000 1.016 84 P CB 0.120 31.888 31.700 0.113 0.000 0.748 85 S N -4.740 111.018 115.700 0.098 0.000 1.860 85 S HA -0.224 4.246 4.470 0.000 0.000 0.241 85 S C 1.389 176.019 174.600 0.050 0.000 1.007 85 S CA 1.874 60.117 58.200 0.072 0.000 1.412 85 S CB -2.653 60.588 63.200 0.069 0.000 1.757 85 S HN 0.566 nan 8.310 nan 0.000 0.547 86 T N -0.179 114.402 114.554 0.046 0.000 3.081 86 T HA 0.264 4.614 4.350 0.000 0.000 0.255 86 T C 0.543 175.261 174.700 0.031 0.000 1.113 86 T CA 0.236 62.357 62.100 0.034 0.000 1.082 86 T CB -0.018 68.869 68.868 0.031 0.000 0.939 86 T HN 0.377 nan 8.240 nan 0.000 0.506 87 Q N 1.480 121.302 119.800 0.036 0.000 2.288 87 Q HA 0.273 4.614 4.340 0.000 0.000 0.254 87 Q C 1.059 177.068 176.000 0.016 0.000 0.932 87 Q CA -0.156 55.663 55.803 0.027 0.000 0.902 87 Q CB 1.924 30.682 28.738 0.032 0.000 1.203 87 Q HN 0.380 nan 8.270 nan 0.000 0.415 88 K N 2.560 122.966 120.400 0.009 0.000 2.009 88 K HA -0.201 4.119 4.320 0.000 0.000 0.210 88 K C 0.639 177.236 176.600 -0.006 0.000 1.049 88 K CA 1.652 57.941 56.287 0.004 0.000 0.929 88 K CB 0.277 32.779 32.500 0.004 0.000 0.714 88 K HN 0.517 nan 8.250 nan 0.000 0.440 89 D N 0.113 120.504 120.400 -0.015 0.000 2.133 89 D HA -0.142 4.498 4.640 0.000 0.000 0.195 89 D C 1.823 178.086 176.300 -0.062 0.000 0.997 89 D CA 1.587 55.566 54.000 -0.035 0.000 0.840 89 D CB -0.522 40.252 40.800 -0.043 0.000 0.947 89 D HN 0.315 nan 8.370 nan 0.000 0.452 90 T N 1.017 115.535 114.554 -0.061 0.000 2.759 90 T HA -0.142 4.209 4.350 0.000 0.000 0.269 90 T C 1.985 176.665 174.700 -0.033 0.000 1.042 90 T CA 0.978 63.033 62.100 -0.076 0.000 1.140 90 T CB -0.028 68.844 68.868 0.008 0.000 0.864 90 T HN 0.210 nan 8.240 nan 0.000 0.455 91 R N 0.497 120.994 120.500 -0.006 0.000 2.090 91 R HA -0.019 4.322 4.340 0.000 0.000 0.228 91 R C 2.734 179.032 176.300 -0.003 0.000 1.110 91 R CA 1.437 57.543 56.100 0.011 0.000 0.973 91 R CB -0.646 29.665 30.300 0.018 0.000 0.869 91 R HN 0.324 nan 8.270 nan 0.000 0.440 92 T N 1.859 116.403 114.554 -0.018 0.000 2.821 92 T HA -0.106 4.244 4.350 0.000 0.000 0.267 92 T C 1.732 176.405 174.700 -0.045 0.000 1.046 92 T CA 0.839 62.925 62.100 -0.024 0.000 1.139 92 T CB -0.166 68.690 68.868 -0.021 0.000 0.871 92 T HN 0.045 nan 8.240 nan 0.000 0.454 93 L N 1.372 122.555 121.223 -0.067 0.000 1.994 93 L HA -0.031 4.309 4.340 0.000 0.000 0.208 93 L C 2.214 178.980 176.870 -0.174 0.000 1.071 93 L CA 1.859 56.635 54.840 -0.107 0.000 0.745 93 L CB -0.507 41.475 42.059 -0.128 0.000 0.892 93 L HN 0.080 nan 8.230 nan 0.000 0.431 94 K N -0.998 119.332 120.400 -0.116 0.000 2.103 94 K HA -0.177 4.143 4.320 0.000 0.000 0.207 94 K C 2.236 178.898 176.600 0.103 0.000 1.048 94 K CA 1.582 57.890 56.287 0.035 0.000 0.930 94 K CB -0.178 32.429 32.500 0.178 0.000 0.716 94 K HN 0.265 nan 8.250 nan 0.000 0.444 95 R N 0.628 121.149 120.500 0.035 0.000 2.073 95 R HA 0.005 4.345 4.340 0.000 0.000 0.229 95 R C 2.271 178.551 176.300 -0.034 0.000 1.120 95 R CA 0.946 57.064 56.100 0.031 0.000 0.967 95 R CB -0.201 30.109 30.300 0.016 0.000 0.862 95 R HN 0.116 nan 8.270 nan 0.000 0.436 96 L N 0.199 121.372 121.223 -0.084 0.000 2.046 96 L HA -0.199 4.141 4.340 0.000 0.000 0.208 96 L C 2.201 178.947 176.870 -0.207 0.000 1.077 96 L CA 1.310 56.075 54.840 -0.125 0.000 0.747 96 L CB -0.365 41.619 42.059 -0.124 0.000 0.896 96 L HN 0.216 nan 8.230 nan 0.000 0.432 97 I N -1.017 119.358 120.570 -0.325 0.000 2.130 97 I HA -0.253 3.917 4.170 0.000 0.000 0.232 97 I C 2.249 178.079 176.117 -0.477 0.000 1.064 97 I CA 1.313 62.302 61.300 -0.518 0.000 1.338 97 I CB -0.377 37.090 38.000 -0.890 0.000 1.084 97 I HN 0.020 nan 8.210 nan 0.000 0.404 98 F N 1.177 121.127 119.950 0.001 0.000 2.333 98 F HA -0.112 4.416 4.527 0.000 0.000 0.300 98 F C 2.467 178.259 175.800 -0.013 0.000 1.083 98 F CA 0.923 58.947 58.000 0.041 0.000 1.395 98 F CB -1.051 37.984 39.000 0.058 0.000 1.056 98 F HN 0.037 nan 8.300 nan 0.000 0.529 99 A N -0.016 122.842 122.820 0.063 0.000 2.014 99 A HA -0.093 4.228 4.320 0.000 0.000 0.218 99 A C 1.810 179.384 177.584 -0.016 0.000 1.163 99 A CA 1.341 53.396 52.037 0.030 0.000 0.652 99 A CB -0.435 18.569 19.000 0.006 0.000 0.808 99 A HN 0.320 nan 8.150 nan 0.000 0.449 100 N N -0.112 118.552 118.700 -0.061 0.000 2.230 100 N HA 0.264 5.004 4.740 0.000 0.000 0.202 100 N C 0.337 175.781 175.510 -0.110 0.000 1.119 100 N CA 0.616 53.614 53.050 -0.087 0.000 0.851 100 N CB 0.263 38.682 38.487 -0.113 0.000 0.990 100 N HN 0.424 nan 8.380 nan 0.000 0.497 101 A N 0.643 123.397 122.820 -0.109 0.000 2.351 101 A HA 0.375 4.695 4.320 0.000 0.000 0.257 101 A C 0.712 178.185 177.584 -0.186 0.000 1.087 101 A CA -0.049 51.868 52.037 -0.199 0.000 0.798 101 A CB 0.454 19.308 19.000 -0.244 0.000 1.033 101 A HN 0.265 nan 8.150 nan 0.000 0.488 102 N N -1.489 117.062 118.700 -0.249 0.000 2.324 102 N HA 0.287 5.028 4.740 0.000 0.000 0.235 102 N C -1.384 174.126 175.510 0.000 0.000 1.162 102 N CA -0.040 52.940 53.050 -0.117 0.000 0.834 102 N CB 0.474 38.917 38.487 -0.073 0.000 1.354 102 N HN 0.514 nan 8.380 nan 0.000 0.471 103 F N 0.595 120.451 119.950 -0.157 0.000 2.160 103 F HA -0.167 4.360 4.527 0.000 0.000 0.500 103 F C -1.175 174.573 175.800 -0.087 0.000 1.264 103 F CA -0.355 57.576 58.000 -0.115 0.000 1.610 103 F CB -0.997 37.948 39.000 -0.093 0.000 2.559 103 F HN -0.300 nan 8.300 nan 0.000 0.729 104 V N 3.765 123.744 119.914 0.109 0.000 2.914 104 V HA 0.551 4.671 4.120 0.000 0.000 0.314 104 V C -0.223 175.900 176.094 0.047 0.000 1.084 104 V CA -1.084 61.242 62.300 0.043 0.000 0.963 104 V CB 2.393 34.202 31.823 -0.024 0.000 1.025 104 V HN 0.456 nan 8.190 nan 0.000 0.432 105 D N 1.483 121.897 120.400 0.023 0.000 2.177 105 D HA 0.435 5.075 4.640 0.000 0.000 0.247 105 D C -0.555 175.746 176.300 0.001 0.000 1.063 105 D CA -0.090 53.922 54.000 0.020 0.000 0.867 105 D CB 2.333 43.138 40.800 0.010 0.000 1.168 105 D HN 0.246 nan 8.370 nan 0.000 0.445 106 V N 2.981 122.900 119.914 0.008 0.000 2.461 106 V HA 0.071 4.191 4.120 0.000 0.000 0.275 106 V C 0.533 176.629 176.094 0.005 0.000 1.047 106 V CA -0.770 61.528 62.300 -0.003 0.000 0.955 106 V CB 1.123 32.956 31.823 0.017 0.000 0.988 106 V HN 0.531 nan 8.190 nan 0.000 0.471 107 D N 3.019 123.417 120.400 -0.004 0.000 2.398 107 D HA 0.074 4.714 4.640 0.000 0.000 0.247 107 D C 1.487 177.790 176.300 0.004 0.000 1.227 107 D CA 0.257 54.257 54.000 -0.001 0.000 0.980 107 D CB 0.496 41.293 40.800 -0.006 0.000 1.106 107 D HN 0.561 nan 8.370 nan 0.000 0.493 108 T N -2.175 112.381 114.554 0.004 0.000 2.653 108 T HA -0.245 4.106 4.350 0.000 0.000 0.268 108 T C 1.849 176.553 174.700 0.007 0.000 1.035 108 T CA 1.731 63.834 62.100 0.006 0.000 1.154 108 T CB -1.014 67.856 68.868 0.003 0.000 0.862 108 T HN 0.593 nan 8.240 nan 0.000 0.441 109 A N 1.086 123.907 122.820 0.003 0.000 2.239 109 A HA 0.513 4.833 4.320 0.000 0.000 0.209 109 A C 1.971 179.555 177.584 0.001 0.000 1.171 109 A CA 0.728 52.766 52.037 0.002 0.000 0.768 109 A CB -1.353 17.646 19.000 -0.001 0.000 0.790 109 A HN 1.600 nan 8.150 nan 0.000 0.478 110 G N -0.752 108.050 108.800 0.004 0.000 2.160 110 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 110 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 110 G C 0.078 174.968 174.900 -0.017 0.000 1.022 110 G CA 0.342 45.445 45.100 0.004 0.000 0.741 110 G HN 0.693 nan 8.290 nan 0.000 0.508 111 R N -1.185 119.303 120.500 -0.020 0.000 2.598 111 R HA 0.736 5.076 4.340 0.000 0.000 0.279 111 R C -0.246 176.029 176.300 -0.042 0.000 0.984 111 R CA -0.772 55.309 56.100 -0.033 0.000 0.999 111 R CB 2.217 32.503 30.300 -0.024 0.000 1.114 111 R HN 0.130 nan 8.270 nan 0.000 0.493 112 V N 3.129 123.009 119.914 -0.058 0.000 2.531 112 V HA 0.279 4.399 4.120 0.000 0.000 0.301 112 V C -0.508 175.553 176.094 -0.056 0.000 1.034 112 V CA -0.810 61.449 62.300 -0.067 0.000 0.865 112 V CB 1.834 33.592 31.823 -0.108 0.000 0.995 112 V HN 0.582 nan 8.190 nan 0.000 0.424 113 L N 6.045 127.241 121.223 -0.045 0.000 2.278 113 L HA 0.503 4.843 4.340 0.000 0.000 0.287 113 L C -0.367 176.475 176.870 -0.046 0.000 1.072 113 L CA -0.255 54.562 54.840 -0.038 0.000 0.819 113 L CB 0.593 42.635 42.059 -0.029 0.000 1.176 113 L HN 0.568 nan 8.230 nan 0.000 0.435 114 I N 7.482 128.022 120.570 -0.049 0.000 2.396 114 I HA 0.193 4.363 4.170 0.000 0.000 0.289 114 I C -1.888 174.199 176.117 -0.049 0.000 1.056 114 I CA -1.840 59.425 61.300 -0.057 0.000 1.365 114 I CB 0.831 38.795 38.000 -0.060 0.000 1.407 114 I HN 0.410 nan 8.210 nan 0.000 0.509 115 P HA -0.007 nan 4.420 nan 0.000 0.264 115 P C 0.354 177.627 177.300 -0.045 0.000 1.183 115 P CA 0.154 63.227 63.100 -0.046 0.000 0.763 115 P CB 0.449 32.118 31.700 -0.052 0.000 0.807 116 N N 2.995 121.673 118.700 -0.036 0.000 2.021 116 N HA -0.222 4.518 4.740 0.000 0.000 0.198 116 N C 1.384 176.871 175.510 -0.038 0.000 1.041 116 N CA 2.227 55.257 53.050 -0.033 0.000 0.862 116 N CB -0.963 37.508 38.487 -0.026 0.000 1.048 116 N HN 0.612 nan 8.380 nan 0.000 0.427 117 N N 0.348 119.024 118.700 -0.040 0.000 2.094 117 N HA -0.156 4.584 4.740 0.000 0.000 0.191 117 N C 1.504 176.979 175.510 -0.058 0.000 1.023 117 N CA 1.093 54.115 53.050 -0.045 0.000 0.857 117 N CB -0.473 37.986 38.487 -0.046 0.000 1.013 117 N HN 0.041 nan 8.380 nan 0.000 0.426 118 L N 0.630 121.813 121.223 -0.067 0.000 2.093 118 L HA 0.033 4.373 4.340 0.000 0.000 0.208 118 L C 2.211 179.035 176.870 -0.077 0.000 1.085 118 L CA 0.911 55.700 54.840 -0.084 0.000 0.755 118 L CB -0.792 41.211 42.059 -0.094 0.000 0.904 118 L HN 0.337 nan 8.230 nan 0.000 0.435 119 I N -0.020 120.515 120.570 -0.060 0.000 2.335 119 I HA -0.289 3.881 4.170 0.000 0.000 0.251 119 I C 1.983 178.075 176.117 -0.042 0.000 1.129 119 I CA 1.154 62.425 61.300 -0.048 0.000 1.402 119 I CB -0.931 37.048 38.000 -0.035 0.000 1.069 119 I HN 0.414 nan 8.210 nan 0.000 0.424 120 N N 0.614 119.289 118.700 -0.043 0.000 2.220 120 N HA -0.110 4.630 4.740 0.000 0.000 0.182 120 N C 1.423 176.906 175.510 -0.045 0.000 1.023 120 N CA 0.846 53.874 53.050 -0.036 0.000 0.856 120 N CB -0.331 38.137 38.487 -0.031 0.000 0.997 120 N HN 0.268 nan 8.380 nan 0.000 0.429 121 D N 1.667 122.030 120.400 -0.062 0.000 2.127 121 D HA -0.110 4.531 4.640 0.000 0.000 0.190 121 D C 0.652 176.902 176.300 -0.084 0.000 1.000 121 D CA 1.059 55.013 54.000 -0.077 0.000 0.839 121 D CB -0.353 40.385 40.800 -0.103 0.000 0.955 121 D HN 0.220 nan 8.370 nan 0.000 0.446 122 A N 0.827 123.586 122.820 -0.102 0.000 2.328 122 A HA 0.175 4.495 4.320 0.000 0.000 0.284 122 A C 0.411 177.965 177.584 -0.050 0.000 1.160 122 A CA -0.433 51.539 52.037 -0.108 0.000 0.818 122 A CB 0.487 19.395 19.000 -0.154 0.000 1.087 122 A HN -0.097 nan 8.150 nan 0.000 0.504 123 K N 3.013 123.403 120.400 -0.016 0.000 3.245 123 K HA 0.081 4.401 4.320 0.000 0.000 0.285 123 K C -0.309 176.300 176.600 0.015 0.000 1.156 123 K CA -0.097 56.193 56.287 0.005 0.000 1.162 123 K CB -1.156 31.360 32.500 0.026 0.000 1.365 123 K HN 0.482 nan 8.250 nan 0.000 0.316 124 L N 1.144 122.366 121.223 -0.002 0.000 2.514 124 L HA -0.096 4.244 4.340 0.000 0.000 0.280 124 L C 1.328 178.203 176.870 0.009 0.000 1.223 124 L CA 1.080 55.924 54.840 0.006 0.000 0.864 124 L CB 0.193 42.244 42.059 -0.014 0.000 1.118 124 L HN 0.390 nan 8.230 nan 0.000 0.494 125 D N 0.931 121.342 120.400 0.018 0.000 2.769 125 D HA 0.177 4.817 4.640 0.000 0.000 0.155 125 D C -0.537 175.773 176.300 0.016 0.000 1.479 125 D CA 0.067 54.077 54.000 0.016 0.000 1.511 125 D CB 0.620 41.435 40.800 0.024 0.000 1.634 125 D HN 0.351 nan 8.370 nan 0.000 0.282 126 K N 0.413 120.827 120.400 0.024 0.000 2.577 126 K HA 0.242 4.562 4.320 0.000 0.000 0.267 126 K C -1.795 174.825 176.600 0.033 0.000 0.979 126 K CA -0.275 56.026 56.287 0.022 0.000 0.942 126 K CB 0.871 33.382 32.500 0.019 0.000 1.343 126 K HN 0.136 nan 8.250 nan 0.000 0.436 127 E N 3.996 124.217 120.200 0.035 0.000 6.874 127 E HA -0.096 4.254 4.350 0.000 0.000 0.189 127 E C -0.853 175.783 176.600 0.060 0.000 1.005 127 E CA 0.102 56.530 56.400 0.046 0.000 1.559 127 E CB -0.295 29.435 29.700 0.049 0.000 0.926 127 E HN 0.351 nan 8.360 nan 0.000 0.305 128 I N 1.698 122.301 120.570 0.055 0.000 2.707 128 I HA 0.502 4.672 4.170 0.000 0.000 0.309 128 I C 0.681 176.836 176.117 0.064 0.000 1.001 128 I CA -0.928 60.410 61.300 0.064 0.000 1.129 128 I CB 1.788 39.812 38.000 0.039 0.000 1.308 128 I HN 0.112 nan 8.210 nan 0.000 0.466 129 V N 5.514 125.467 119.914 0.065 0.000 2.487 129 V HA 0.430 4.550 4.120 0.000 0.000 0.298 129 V C -0.120 175.977 176.094 0.006 0.000 1.028 129 V CA -0.641 61.652 62.300 -0.012 0.000 0.860 129 V CB 2.243 33.957 31.823 -0.182 0.000 0.991 129 V HN 0.387 nan 8.190 nan 0.000 0.427 130 L N 6.466 127.722 121.223 0.056 0.000 2.287 130 L HA 0.643 4.984 4.340 0.000 0.000 0.287 130 L C -0.346 176.605 176.870 0.135 0.000 1.022 130 L CA -0.411 54.489 54.840 0.100 0.000 0.814 130 L CB 1.546 43.665 42.059 0.100 0.000 1.217 130 L HN 0.664 nan 8.230 nan 0.000 0.420 131 I N -0.213 120.394 120.570 0.063 0.000 2.530 131 I HA 0.725 4.895 4.170 0.000 0.000 0.297 131 I C 0.377 176.532 176.117 0.063 0.000 1.011 131 I CA -0.710 60.611 61.300 0.036 0.000 1.107 131 I CB 1.960 39.902 38.000 -0.097 0.000 1.285 131 I HN 0.507 nan 8.210 nan 0.000 0.436 132 G N 3.705 112.555 108.800 0.083 0.000 2.415 132 G HA2 0.362 4.322 3.960 0.000 0.000 0.269 132 G HA3 0.362 4.322 3.960 0.000 0.000 0.269 132 G C -0.064 174.798 174.900 -0.064 0.000 1.209 132 G CA -0.265 44.834 45.100 -0.002 0.000 0.835 132 G HN 0.710 nan 8.290 nan 0.000 0.534 133 Q N 1.571 121.258 119.800 -0.188 0.000 2.115 133 Q HA 0.166 4.506 4.340 0.000 0.000 0.249 133 Q C 0.616 176.604 176.000 -0.020 0.000 0.830 133 Q CA -0.801 54.877 55.803 -0.209 0.000 1.104 133 Q CB -0.030 28.283 28.738 -0.709 0.000 1.207 133 Q HN 0.747 nan 8.270 nan 0.000 0.464 134 F N 0.585 120.436 119.950 -0.164 0.000 2.555 134 F HA -0.501 4.026 4.527 0.000 0.000 0.706 134 F C 1.107 176.855 175.800 -0.087 0.000 0.486 134 F CA 2.541 60.480 58.000 -0.103 0.000 0.722 134 F CB -0.652 38.332 39.000 -0.026 0.000 1.605 134 F HN 0.222 nan 8.300 nan 0.000 0.268 135 D N -0.543 120.022 120.400 0.275 0.000 2.123 135 D HA -0.007 4.633 4.640 0.000 0.000 0.200 135 D C 0.859 177.314 176.300 0.258 0.000 0.976 135 D CA 2.024 56.209 54.000 0.309 0.000 0.831 135 D CB -0.185 40.859 40.800 0.406 0.000 0.974 135 D HN 0.738 nan 8.370 nan 0.000 0.469 136 H N -2.460 116.648 119.070 0.064 0.000 3.038 136 H HA 0.509 5.065 4.556 0.000 0.000 0.289 136 H C -1.282 174.077 175.328 0.052 0.000 1.510 136 H CA -0.879 55.216 56.048 0.079 0.000 1.227 136 H CB 0.655 30.444 29.762 0.045 0.000 1.880 136 H HN -0.146 nan 8.280 nan 0.000 0.594 137 L N 0.579 121.876 121.223 0.123 0.000 2.342 137 L HA 0.386 4.726 4.340 0.000 0.000 0.271 137 L C -0.323 176.628 176.870 0.134 0.000 1.008 137 L CA -0.339 54.527 54.840 0.043 0.000 0.818 137 L CB 1.812 43.912 42.059 0.069 0.000 1.296 137 L HN 0.699 nan 8.230 nan 0.000 0.427 138 E N 3.604 123.867 120.200 0.106 0.000 2.222 138 E HA 0.488 4.839 4.350 0.000 0.000 0.267 138 E C -1.191 175.480 176.600 0.118 0.000 0.884 138 E CA -0.518 55.963 56.400 0.136 0.000 0.764 138 E CB 2.610 32.488 29.700 0.297 0.000 1.169 138 E HN 0.381 nan 8.360 nan 0.000 0.413 139 I N 2.794 123.350 120.570 -0.023 0.000 2.330 139 I HA 0.322 4.492 4.170 0.000 0.000 0.289 139 I C -0.849 175.247 176.117 -0.035 0.000 1.001 139 I CA -0.524 60.776 61.300 -0.001 0.000 1.193 139 I CB 0.534 38.497 38.000 -0.063 0.000 1.345 139 I HN 0.359 nan 8.210 nan 0.000 0.461 140 W N 4.053 125.291 121.300 -0.104 0.000 2.736 140 W HA 0.351 5.011 4.660 0.000 0.000 0.355 140 W C -0.087 176.422 176.519 -0.017 0.000 1.102 140 W CA -0.508 56.800 57.345 -0.061 0.000 1.164 140 W CB 0.778 30.187 29.460 -0.085 0.000 1.422 140 W HN 0.342 nan 8.180 nan 0.000 0.572 141 D N 1.089 121.678 120.400 0.315 0.000 2.304 141 D HA 0.087 4.727 4.640 0.000 0.000 0.250 141 D C 1.195 177.653 176.300 0.263 0.000 1.107 141 D CA -0.026 54.099 54.000 0.207 0.000 0.885 141 D CB 1.340 42.238 40.800 0.164 0.000 1.192 141 D HN 0.395 nan 8.370 nan 0.000 0.436 142 K N 2.915 123.423 120.400 0.181 0.000 2.044 142 K HA -0.281 4.039 4.320 0.000 0.000 0.210 142 K C 1.628 178.338 176.600 0.183 0.000 1.049 142 K CA 1.519 57.912 56.287 0.176 0.000 0.927 142 K CB 0.037 32.605 32.500 0.115 0.000 0.713 142 K HN 0.277 nan 8.250 nan 0.000 0.443 143 K N 0.719 121.207 120.400 0.147 0.000 2.002 143 K HA -0.121 4.199 4.320 0.000 0.000 0.209 143 K C 1.938 178.633 176.600 0.158 0.000 1.048 143 K CA 1.402 57.762 56.287 0.122 0.000 0.930 143 K CB -0.534 32.023 32.500 0.096 0.000 0.714 143 K HN 0.091 nan 8.250 nan 0.000 0.438 144 L N 0.227 121.581 121.223 0.219 0.000 2.013 144 L HA -0.194 4.146 4.340 0.000 0.000 0.212 144 L C 2.380 179.462 176.870 0.353 0.000 1.073 144 L CA 1.952 56.970 54.840 0.297 0.000 0.753 144 L CB -1.035 41.240 42.059 0.361 0.000 0.890 144 L HN 0.329 nan 8.230 nan 0.000 0.432 145 Y N 0.561 120.980 120.300 0.200 0.000 2.181 145 Y HA -0.247 4.303 4.550 0.000 0.000 0.288 145 Y C 2.443 178.278 175.900 -0.108 0.000 1.146 145 Y CA 1.872 59.849 58.100 -0.206 0.000 1.164 145 Y CB -0.208 38.020 38.460 -0.387 0.000 0.982 145 Y HN 0.332 nan 8.280 nan 0.000 0.515 146 E N -0.447 119.704 120.200 -0.081 0.000 2.106 146 E HA -0.183 4.167 4.350 0.000 0.000 0.192 146 E C 1.665 178.192 176.600 -0.122 0.000 0.984 146 E CA 1.147 57.452 56.400 -0.159 0.000 0.806 146 E CB -0.089 29.593 29.700 -0.031 0.000 0.750 146 E HN 0.523 nan 8.360 nan 0.000 0.458 147 D N 0.186 120.576 120.400 -0.017 0.000 2.117 147 D HA -0.164 4.476 4.640 0.000 0.000 0.198 147 D C 1.702 177.996 176.300 -0.011 0.000 0.982 147 D CA 0.810 54.813 54.000 0.005 0.000 0.828 147 D CB -0.406 40.435 40.800 0.069 0.000 0.967 147 D HN 0.187 nan 8.370 nan 0.000 0.464 148 Y N 1.255 121.492 120.300 -0.106 0.000 2.114 148 Y HA -0.244 4.306 4.550 0.000 0.000 0.282 148 Y C 2.017 177.792 175.900 -0.208 0.000 1.165 148 Y CA 1.286 59.320 58.100 -0.110 0.000 1.148 148 Y CB -0.330 38.046 38.460 -0.141 0.000 0.972 148 Y HN -0.116 nan 8.280 nan 0.000 0.504 149 L N 0.314 121.319 121.223 -0.364 0.000 2.056 149 L HA -0.110 4.230 4.340 0.000 0.000 0.207 149 L C 2.742 179.435 176.870 -0.295 0.000 1.078 149 L CA 1.864 56.456 54.840 -0.413 0.000 0.749 149 L CB -1.849 39.934 42.059 -0.460 0.000 0.901 149 L HN 0.387 nan 8.230 nan 0.000 0.433 150 A N -0.530 122.160 122.820 -0.216 0.000 1.892 150 A HA -0.183 4.137 4.320 0.000 0.000 0.218 150 A C 1.677 179.174 177.584 -0.145 0.000 1.188 150 A CA 1.607 53.557 52.037 -0.145 0.000 0.631 150 A CB -0.572 18.370 19.000 -0.096 0.000 0.822 150 A HN 0.517 nan 8.150 nan 0.000 0.447 151 N N -0.369 118.232 118.700 -0.166 0.000 2.383 151 N HA 0.310 5.050 4.740 0.000 0.000 0.288 151 N C 0.198 175.565 175.510 -0.238 0.000 1.320 151 N CA 1.069 54.026 53.050 -0.155 0.000 0.941 151 N CB -0.159 38.258 38.487 -0.116 0.000 1.078 151 N HN 0.836 nan 8.380 nan 0.000 0.509 152 S N -0.950 114.606 115.700 -0.239 0.000 3.153 152 S HA -0.164 4.306 4.470 0.000 0.000 0.856 152 S C -0.220 174.270 174.600 -0.183 0.000 1.042 152 S CA 0.137 58.172 58.200 -0.274 0.000 1.234 152 S CB -1.489 61.384 63.200 -0.545 0.000 0.879 152 S HN 0.489 nan 8.310 nan 0.000 0.260 153 E N 2.641 122.766 120.200 -0.125 0.000 2.585 153 E HA 0.438 4.788 4.350 0.000 0.000 0.256 153 E C 0.990 177.541 176.600 -0.081 0.000 1.383 153 E CA -0.042 56.306 56.400 -0.087 0.000 1.029 153 E CB 0.261 29.926 29.700 -0.060 0.000 1.044 153 E HN 1.026 nan 8.360 nan 0.000 0.595 154 S N 0.225 115.890 115.700 -0.059 0.000 2.579 154 S HA -0.018 4.453 4.470 0.000 0.000 0.275 154 S C 0.910 175.487 174.600 -0.038 0.000 1.345 154 S CA -0.661 57.510 58.200 -0.049 0.000 1.031 154 S CB 0.797 63.974 63.200 -0.038 0.000 0.892 154 S HN 0.528 nan 8.310 nan 0.000 0.529 155 L N 1.071 122.274 121.223 -0.033 0.000 2.081 155 L HA -0.094 4.246 4.340 0.000 0.000 0.212 155 L C 2.098 178.958 176.870 -0.016 0.000 1.080 155 L CA 2.014 56.842 54.840 -0.020 0.000 0.754 155 L CB -1.128 40.921 42.059 -0.016 0.000 0.893 155 L HN 0.806 nan 8.230 nan 0.000 0.433 156 E N -0.974 119.215 120.200 -0.018 0.000 2.028 156 E HA -0.118 4.233 4.350 0.000 0.000 0.190 156 E C 2.100 178.691 176.600 -0.016 0.000 0.984 156 E CA 1.720 58.110 56.400 -0.015 0.000 0.800 156 E CB -0.757 28.933 29.700 -0.016 0.000 0.758 156 E HN 0.435 nan 8.360 nan 0.000 0.448 157 T N 0.577 115.119 114.554 -0.020 0.000 2.665 157 T HA -0.169 4.182 4.350 0.000 0.000 0.268 157 T C 1.996 176.686 174.700 -0.016 0.000 1.035 157 T CA 1.443 63.532 62.100 -0.019 0.000 1.151 157 T CB -0.417 68.436 68.868 -0.025 0.000 0.862 157 T HN -0.045 nan 8.240 nan 0.000 0.438 158 V N 1.470 121.374 119.914 -0.017 0.000 2.307 158 V HA -0.148 3.972 4.120 0.000 0.000 0.245 158 V C 2.871 178.962 176.094 -0.005 0.000 1.045 158 V CA 1.677 63.971 62.300 -0.010 0.000 1.024 158 V CB -1.188 30.630 31.823 -0.008 0.000 0.651 158 V HN 0.544 nan 8.190 nan 0.000 0.449 159 A N -0.256 122.561 122.820 -0.005 0.000 1.908 159 A HA -0.274 4.046 4.320 0.000 0.000 0.218 159 A C 2.141 179.721 177.584 -0.006 0.000 1.181 159 A CA 2.051 54.085 52.037 -0.004 0.000 0.627 159 A CB -0.583 18.414 19.000 -0.005 0.000 0.818 159 A HN 0.534 nan 8.150 nan 0.000 0.445 160 E N 0.090 120.286 120.200 -0.007 0.000 2.219 160 E HA -0.175 4.175 4.350 0.000 0.000 0.198 160 E C 2.078 178.674 176.600 -0.006 0.000 0.998 160 E CA 1.389 57.785 56.400 -0.007 0.000 0.818 160 E CB -0.177 29.518 29.700 -0.009 0.000 0.741 160 E HN 0.635 nan 8.360 nan 0.000 0.477 161 R N -0.727 119.770 120.500 -0.005 0.000 2.240 161 R HA 0.067 4.407 4.340 0.000 0.000 0.203 161 R C 0.721 177.020 176.300 -0.003 0.000 1.011 161 R CA 0.074 56.172 56.100 -0.004 0.000 1.007 161 R CB -0.069 30.230 30.300 -0.003 0.000 0.911 161 R HN 0.216 nan 8.270 nan 0.000 0.468 162 M N 0.000 119.599 119.600 -0.002 0.000 2.572 162 M HA 0.000 4.480 4.480 0.000 0.000 0.227 162 M CA 0.000 55.298 55.300 -0.002 0.000 0.988 162 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 162 M HN 0.000 nan 8.290 nan 0.000 0.411