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 3mxq_1_A DATA FIRST_RESID -4 DATA SEQUENCE FQSNAXAKSR LLLSELLDQL SFALCIVRND YVIVKVNEYF ESRVIFDGET DATA SEQUENCE XQGKNILELF PESADYLKRK IDTALVIESS SFSSWEQKPH LLPFXXXXXX DATA SEQUENCE XXXXEQXYQN LEVIPIHSED GTIEHVCLCV YDVTIQ 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 -4 F HA 0.000 nan 4.527 nan 0.000 0.279 -4 F C 0.000 175.801 175.800 0.002 0.000 0.967 -4 F CA 0.000 58.001 58.000 0.002 0.000 1.383 -4 F CB 0.000 39.001 39.000 0.002 0.000 1.145 -3 Q N 0.808 120.609 119.800 0.002 0.000 2.234 -3 Q HA -0.100 4.240 4.340 -0.000 0.000 0.206 -3 Q C 2.247 178.249 176.000 0.003 0.000 0.980 -3 Q CA 2.371 58.176 55.803 0.003 0.000 0.869 -3 Q CB -0.149 28.590 28.738 0.003 0.000 0.912 -3 Q HN 0.935 nan 8.270 nan 0.000 0.436 -2 S N 0.435 116.137 115.700 0.003 0.000 2.365 -2 S HA -0.168 4.302 4.470 -0.000 0.000 0.225 -2 S C 1.491 176.093 174.600 0.004 0.000 1.039 -2 S CA 1.656 59.858 58.200 0.003 0.000 1.033 -2 S CB -0.220 62.982 63.200 0.003 0.000 0.887 -2 S HN 0.547 nan 8.310 nan 0.000 0.447 -1 N N 1.603 120.305 118.700 0.003 0.000 2.309 -1 N HA 0.157 4.897 4.740 -0.000 0.000 0.182 -1 N C 0.744 176.256 175.510 0.004 0.000 1.018 -1 N CA 0.793 53.846 53.050 0.004 0.000 0.876 -1 N CB -0.763 37.726 38.487 0.003 0.000 0.972 -1 N HN 0.496 nan 8.380 nan 0.000 0.434 3 K N 1.177 121.580 120.400 0.005 0.000 2.147 3 K HA -0.036 4.284 4.320 -0.000 0.000 0.205 3 K C 2.078 178.681 176.600 0.005 0.000 1.049 3 K CA 1.503 57.793 56.287 0.005 0.000 0.936 3 K CB -0.565 31.937 32.500 0.004 0.000 0.722 3 K HN 0.457 nan 8.250 nan 0.000 0.446 4 S N 0.892 116.595 115.700 0.005 0.000 2.348 4 S HA -0.116 4.354 4.470 -0.000 0.000 0.221 4 S C 1.954 176.558 174.600 0.007 0.000 1.033 4 S CA 0.946 59.149 58.200 0.005 0.000 1.010 4 S CB 0.102 63.305 63.200 0.005 0.000 0.891 4 S HN 0.187 nan 8.310 nan 0.000 0.442 5 R N 0.740 121.244 120.500 0.007 0.000 2.081 5 R HA 0.021 4.361 4.340 -0.000 0.000 0.235 5 R C 2.368 178.673 176.300 0.010 0.000 1.131 5 R CA 1.003 57.108 56.100 0.009 0.000 0.960 5 R CB -1.430 28.875 30.300 0.009 0.000 0.856 5 R HN 0.421 nan 8.270 nan 0.000 0.436 6 L N 0.746 121.975 121.223 0.009 0.000 2.013 6 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 6 L C 2.464 179.339 176.870 0.009 0.000 1.073 6 L CA 1.064 55.910 54.840 0.010 0.000 0.753 6 L CB -0.570 41.494 42.059 0.009 0.000 0.890 6 L HN 0.116 nan 8.230 nan 0.000 0.432 7 L N -0.583 120.644 121.223 0.007 0.000 1.970 7 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 7 L C 2.328 179.202 176.870 0.006 0.000 1.071 7 L CA 1.835 56.678 54.840 0.006 0.000 0.751 7 L CB -0.858 41.203 42.059 0.004 0.000 0.889 7 L HN 0.144 nan 8.230 nan 0.000 0.432 8 L N -0.556 120.672 121.223 0.007 0.000 2.013 8 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 8 L C 2.785 179.660 176.870 0.010 0.000 1.073 8 L CA 2.293 57.138 54.840 0.008 0.000 0.753 8 L CB -1.272 40.793 42.059 0.009 0.000 0.890 8 L HN 0.590 nan 8.230 nan 0.000 0.432 9 S N -0.777 114.930 115.700 0.012 0.000 2.383 9 S HA -0.216 4.254 4.470 -0.000 0.000 0.229 9 S C 2.069 176.677 174.600 0.014 0.000 1.030 9 S CA 1.690 59.899 58.200 0.015 0.000 1.002 9 S CB -0.375 62.836 63.200 0.018 0.000 0.829 9 S HN 0.665 nan 8.310 nan 0.000 0.467 10 E N 0.807 121.013 120.200 0.011 0.000 2.285 10 E HA 0.188 4.538 4.350 -0.000 0.000 0.194 10 E C 2.002 178.603 176.600 0.002 0.000 0.997 10 E CA 0.878 57.283 56.400 0.007 0.000 0.845 10 E CB -0.778 28.925 29.700 0.006 0.000 0.782 10 E HN 0.687 nan 8.360 nan 0.000 0.491 11 L N -0.329 120.896 121.223 0.002 0.000 2.005 11 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 11 L C 2.844 179.714 176.870 -0.000 0.000 1.072 11 L CA 1.255 56.095 54.840 0.000 0.000 0.744 11 L CB -0.284 41.776 42.059 0.002 0.000 0.895 11 L HN 0.321 nan 8.230 nan 0.000 0.433 12 L N -0.748 120.477 121.223 0.003 0.000 2.083 12 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 12 L C 2.073 178.933 176.870 -0.017 0.000 1.083 12 L CA 0.963 55.802 54.840 -0.002 0.000 0.752 12 L CB -0.745 41.316 42.059 0.004 0.000 0.899 12 L HN 0.251 nan 8.230 nan 0.000 0.433 13 D N -0.042 120.355 120.400 -0.004 0.000 2.123 13 D HA -0.202 4.438 4.640 -0.000 0.000 0.196 13 D C 2.332 178.610 176.300 -0.036 0.000 0.992 13 D CA 1.204 55.201 54.000 -0.005 0.000 0.833 13 D CB -0.062 40.746 40.800 0.015 0.000 0.954 13 D HN 0.378 nan 8.370 nan 0.000 0.455 14 Q N -0.700 119.083 119.800 -0.029 0.000 2.269 14 Q HA 0.123 4.463 4.340 -0.000 0.000 0.201 14 Q C 1.936 177.926 176.000 -0.017 0.000 0.946 14 Q CA 0.335 56.117 55.803 -0.034 0.000 0.877 14 Q CB 0.286 29.008 28.738 -0.027 0.000 0.963 14 Q HN 0.293 nan 8.270 nan 0.000 0.472 15 L N 0.748 121.970 121.223 -0.003 0.000 2.509 15 L HA 0.064 4.404 4.340 -0.000 0.000 0.222 15 L C 0.944 177.874 176.870 0.100 0.000 1.123 15 L CA -0.305 54.562 54.840 0.046 0.000 0.856 15 L CB 0.186 42.274 42.059 0.048 0.000 0.985 15 L HN 0.050 nan 8.230 nan 0.000 0.456 16 S N 0.804 116.466 115.700 -0.063 0.000 2.576 16 S HA 0.429 4.899 4.470 -0.000 0.000 0.276 16 S C -0.394 174.018 174.600 -0.313 0.000 1.339 16 S CA -0.609 57.407 58.200 -0.307 0.000 1.039 16 S CB 0.765 63.554 63.200 -0.686 0.000 0.902 16 S HN 0.184 nan 8.310 nan 0.000 0.516 17 F N -1.427 118.163 119.950 -0.601 0.000 2.686 17 F HA 0.853 5.380 4.527 -0.000 0.000 0.311 17 F C -0.521 175.270 175.800 -0.014 0.000 1.128 17 F CA -1.559 56.255 58.000 -0.310 0.000 0.946 17 F CB 0.870 39.659 39.000 -0.352 0.000 1.336 17 F HN 0.784 nan 8.300 nan 0.000 0.457 18 A N 2.028 124.986 122.820 0.230 0.000 2.327 18 A HA 0.743 5.063 4.320 -0.000 0.000 0.283 18 A C -1.298 176.410 177.584 0.207 0.000 1.127 18 A CA -0.580 51.626 52.037 0.281 0.000 0.810 18 A CB 0.889 20.029 19.000 0.233 0.000 1.066 18 A HN 1.141 nan 8.150 nan 0.000 0.492 19 L N 2.257 123.593 121.223 0.187 0.000 2.464 19 L HA 0.687 5.027 4.340 -0.000 0.000 0.266 19 L C -1.220 175.646 176.870 -0.006 0.000 0.965 19 L CA -0.288 54.612 54.840 0.100 0.000 0.833 19 L CB 1.847 43.876 42.059 -0.050 0.000 1.296 19 L HN 0.902 nan 8.230 nan 0.000 0.405 20 C N 6.344 125.627 119.300 -0.029 0.000 2.701 20 C HA 0.663 5.123 4.460 -0.000 0.000 0.336 20 C C -1.038 173.923 174.990 -0.049 0.000 1.123 20 C CA -0.670 58.237 59.018 -0.184 0.000 1.326 20 C CB 1.004 28.539 27.740 -0.342 0.000 1.833 20 C HN 0.677 nan 8.230 nan 0.000 0.473 21 I N 6.778 127.317 120.570 -0.053 0.000 2.377 21 I HA 0.575 4.745 4.170 -0.000 0.000 0.293 21 I C 0.259 176.394 176.117 0.030 0.000 0.987 21 I CA -0.294 61.008 61.300 0.003 0.000 1.185 21 I CB 1.282 39.270 38.000 -0.022 0.000 1.341 21 I HN 0.620 nan 8.210 nan 0.000 0.455 22 V N 3.850 123.809 119.914 0.074 0.000 2.680 22 V HA 0.639 4.759 4.120 -0.000 0.000 0.309 22 V C 0.137 176.278 176.094 0.079 0.000 1.052 22 V CA -1.076 61.272 62.300 0.079 0.000 0.908 22 V CB 2.074 33.951 31.823 0.089 0.000 1.001 22 V HN 0.814 nan 8.190 nan 0.000 0.431 23 R N 2.203 122.720 120.500 0.028 0.000 2.822 23 R HA 0.202 4.541 4.340 -0.000 0.000 0.277 23 R C 1.423 177.581 176.300 -0.238 0.000 1.102 23 R CA 0.515 56.530 56.100 -0.142 0.000 1.207 23 R CB 0.367 30.591 30.300 -0.126 0.000 1.139 23 R HN 1.045 nan 8.270 nan 0.000 0.557 24 N N 0.240 118.743 118.700 -0.328 0.000 2.521 24 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 24 N C -0.225 174.916 175.510 -0.615 0.000 1.146 24 N CA 0.677 53.490 53.050 -0.394 0.000 0.893 24 N CB 0.117 38.425 38.487 -0.298 0.000 0.975 24 N HN 0.549 nan 8.380 nan 0.000 0.451 25 D N -1.456 118.655 120.400 -0.482 0.000 2.424 25 D HA -0.029 4.610 4.640 -0.000 0.000 0.220 25 D C -0.450 175.688 176.300 -0.270 0.000 1.150 25 D CA -0.975 52.761 54.000 -0.439 0.000 0.831 25 D CB -0.640 40.063 40.800 -0.161 0.000 0.981 25 D HN 0.193 nan 8.370 nan 0.000 0.500 26 Y N -2.107 118.187 120.300 -0.010 0.000 4.936 26 Y HA -0.262 4.288 4.550 -0.000 0.000 0.260 26 Y C 0.296 176.206 175.900 0.017 0.000 0.928 26 Y CA 0.220 58.328 58.100 0.012 0.000 1.869 26 Y CB -2.264 36.210 38.460 0.023 0.000 1.344 26 Y HN 0.031 nan 8.280 nan 0.000 0.521 27 V N 3.046 123.002 119.914 0.071 0.000 2.508 27 V HA 0.091 4.211 4.120 -0.000 0.000 0.281 27 V C 1.005 177.124 176.094 0.042 0.000 1.041 27 V CA -0.515 61.813 62.300 0.047 0.000 1.016 27 V CB 0.821 32.651 31.823 0.011 0.000 0.984 27 V HN 0.164 nan 8.190 nan 0.000 0.478 28 I N 4.945 125.535 120.570 0.033 0.000 2.533 28 I HA 0.063 4.233 4.170 -0.000 0.000 0.284 28 I C 0.947 177.065 176.117 0.003 0.000 1.109 28 I CA 0.376 61.683 61.300 0.013 0.000 1.412 28 I CB 1.166 39.159 38.000 -0.011 0.000 1.396 28 I HN 0.421 nan 8.210 nan 0.000 0.543 29 V N 5.140 125.058 119.914 0.006 0.000 2.908 29 V HA 0.133 4.253 4.120 -0.000 0.000 0.240 29 V C 0.403 176.481 176.094 -0.027 0.000 1.117 29 V CA 0.637 62.941 62.300 0.008 0.000 1.133 29 V CB 0.073 31.926 31.823 0.050 0.000 0.857 29 V HN 0.766 nan 8.190 nan 0.000 0.478 30 K N -0.144 120.226 120.400 -0.050 0.000 2.532 30 K HA 0.664 4.984 4.320 -0.000 0.000 0.265 30 K C -2.196 174.340 176.600 -0.107 0.000 0.948 30 K CA -0.447 55.802 56.287 -0.064 0.000 0.842 30 K CB 3.099 35.563 32.500 -0.059 0.000 1.392 30 K HN -0.101 nan 8.250 nan 0.000 0.436 31 V N 2.712 122.563 119.914 -0.105 0.000 2.891 31 V HA 0.364 4.484 4.120 -0.000 0.000 0.304 31 V C -1.366 174.692 176.094 -0.060 0.000 1.171 31 V CA -0.895 61.307 62.300 -0.163 0.000 0.943 31 V CB 1.969 33.640 31.823 -0.255 0.000 1.037 31 V HN 0.978 nan 8.190 nan 0.000 0.427 32 N N 3.336 122.018 118.700 -0.030 0.000 2.237 32 N HA -0.035 4.705 4.740 -0.000 0.000 0.245 32 N C 1.071 176.638 175.510 0.096 0.000 1.239 32 N CA 1.211 54.280 53.050 0.031 0.000 0.842 32 N CB 0.664 39.199 38.487 0.080 0.000 1.089 32 N HN 0.913 nan 8.380 nan 0.000 0.454 33 E N 1.529 121.775 120.200 0.076 0.000 2.077 33 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 33 E C 1.130 177.805 176.600 0.125 0.000 0.989 33 E CA 0.992 57.446 56.400 0.090 0.000 0.800 33 E CB -0.099 29.641 29.700 0.067 0.000 0.746 33 E HN 0.688 nan 8.360 nan 0.000 0.452 34 Y N -0.178 120.124 120.300 0.004 0.000 2.224 34 Y HA -0.232 4.318 4.550 -0.000 0.000 0.289 34 Y C 1.815 177.740 175.900 0.042 0.000 1.146 34 Y CA 1.763 59.861 58.100 -0.003 0.000 1.182 34 Y CB -0.319 38.096 38.460 -0.075 0.000 0.983 34 Y HN 0.148 nan 8.280 nan 0.000 0.524 35 F N 0.790 120.736 119.950 -0.006 0.000 2.075 35 F HA -0.192 4.335 4.527 -0.000 0.000 0.297 35 F C 2.225 178.000 175.800 -0.042 0.000 1.113 35 F CA 2.099 60.078 58.000 -0.036 0.000 1.218 35 F CB -0.287 38.727 39.000 0.023 0.000 0.984 35 F HN 0.057 nan 8.300 nan 0.000 0.472 36 E N -0.064 120.318 120.200 0.303 0.000 2.049 36 E HA -0.280 4.069 4.350 -0.000 0.000 0.198 36 E C 2.251 178.874 176.600 0.038 0.000 1.007 36 E CA 1.907 58.429 56.400 0.204 0.000 0.809 36 E CB -0.486 29.301 29.700 0.145 0.000 0.749 36 E HN 0.501 nan 8.360 nan 0.000 0.450 37 S N 0.615 116.287 115.700 -0.047 0.000 2.442 37 S HA -0.120 4.350 4.470 -0.000 0.000 0.236 37 S C 1.712 176.198 174.600 -0.191 0.000 1.007 37 S CA 0.838 58.970 58.200 -0.113 0.000 0.965 37 S CB -0.132 62.989 63.200 -0.132 0.000 0.773 37 S HN 0.173 nan 8.310 nan 0.000 0.504 38 R N 0.740 121.080 120.500 -0.266 0.000 2.397 38 R HA 0.315 4.655 4.340 -0.000 0.000 0.241 38 R C 0.068 176.206 176.300 -0.270 0.000 0.914 38 R CA 0.194 56.108 56.100 -0.311 0.000 1.071 38 R CB 0.858 30.903 30.300 -0.425 0.000 1.116 38 R HN 0.516 nan 8.270 nan 0.000 0.524 39 V N -1.871 117.933 119.914 -0.185 0.000 3.019 39 V HA 0.326 4.446 4.120 -0.000 0.000 0.317 39 V C 1.550 177.546 176.094 -0.165 0.000 1.094 39 V CA -1.006 61.219 62.300 -0.124 0.000 1.000 39 V CB 1.501 33.391 31.823 0.111 0.000 1.060 39 V HN 0.091 nan 8.190 nan 0.000 0.443 40 I N -1.457 118.903 120.570 -0.350 0.000 2.361 40 I HA 0.049 4.219 4.170 -0.000 0.000 0.251 40 I C 0.896 176.821 176.117 -0.320 0.000 1.133 40 I CA 1.024 62.077 61.300 -0.412 0.000 1.413 40 I CB -0.562 37.095 38.000 -0.571 0.000 1.073 40 I HN 0.478 nan 8.210 nan 0.000 0.424 41 F N 2.857 122.839 119.950 0.052 0.000 2.378 41 F HA 0.321 4.848 4.527 -0.000 0.000 0.319 41 F C 0.420 176.262 175.800 0.070 0.000 1.155 41 F CA -1.153 56.877 58.000 0.049 0.000 1.157 41 F CB 0.354 39.383 39.000 0.049 0.000 1.252 41 F HN 0.090 nan 8.300 nan 0.000 0.550 42 D N -0.590 119.966 120.400 0.259 0.000 2.269 42 D HA 0.392 5.032 4.640 -0.000 0.000 0.244 42 D C 0.978 177.367 176.300 0.147 0.000 0.992 42 D CA -0.738 53.360 54.000 0.163 0.000 0.894 42 D CB 1.455 42.313 40.800 0.098 0.000 1.248 42 D HN 0.557 nan 8.370 nan 0.000 0.468 43 G N 0.069 108.938 108.800 0.115 0.000 2.505 43 G HA2 -0.350 3.609 3.960 -0.000 0.000 0.220 43 G HA3 -0.350 3.609 3.960 -0.000 0.000 0.220 43 G C 1.446 176.372 174.900 0.044 0.000 1.145 43 G CA 1.658 46.804 45.100 0.078 0.000 0.761 43 G HN 0.763 nan 8.290 nan 0.000 0.571 44 E N 0.195 120.418 120.200 0.038 0.000 2.070 44 E HA -0.055 4.294 4.350 -0.000 0.000 0.197 44 E C 1.839 178.444 176.600 0.007 0.000 1.004 44 E CA 1.560 57.972 56.400 0.019 0.000 0.805 44 E CB -1.202 28.510 29.700 0.020 0.000 0.744 44 E HN 0.485 nan 8.360 nan 0.000 0.451 48 G N 2.606 111.391 108.800 -0.024 0.000 2.149 48 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.235 48 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.235 48 G C -0.384 174.498 174.900 -0.031 0.000 1.018 48 G CA 0.651 45.739 45.100 -0.020 0.000 0.728 48 G HN 0.340 nan 8.290 nan 0.000 0.508 49 K N -0.446 119.930 120.400 -0.039 0.000 2.385 49 K HA 0.383 4.703 4.320 -0.000 0.000 0.248 49 K C -0.596 175.993 176.600 -0.018 0.000 0.955 49 K CA -1.139 55.115 56.287 -0.055 0.000 0.816 49 K CB 1.272 33.698 32.500 -0.124 0.000 1.250 49 K HN 0.050 nan 8.250 nan 0.000 0.434 50 N N 2.673 121.371 118.700 -0.003 0.000 2.442 50 N HA 0.069 4.809 4.740 -0.000 0.000 0.265 50 N C 0.949 176.499 175.510 0.066 0.000 1.138 50 N CA 0.076 53.161 53.050 0.059 0.000 0.956 50 N CB 0.504 39.030 38.487 0.065 0.000 1.067 50 N HN 0.570 nan 8.380 nan 0.000 0.474 51 I N 3.221 123.883 120.570 0.153 0.000 2.264 51 I HA -0.313 3.857 4.170 -0.000 0.000 0.248 51 I C 1.809 178.075 176.117 0.249 0.000 1.111 51 I CA 0.969 62.425 61.300 0.261 0.000 1.382 51 I CB -0.164 38.029 38.000 0.320 0.000 1.060 51 I HN 0.512 nan 8.210 nan 0.000 0.418 52 L N 0.520 121.824 121.223 0.134 0.000 2.131 52 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 52 L C 2.413 179.319 176.870 0.060 0.000 1.092 52 L CA 1.393 56.274 54.840 0.068 0.000 0.759 52 L CB -0.574 41.432 42.059 -0.089 0.000 0.903 52 L HN 0.288 nan 8.230 nan 0.000 0.435 53 E N 0.018 120.233 120.200 0.024 0.000 2.158 53 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 53 E C 2.299 178.856 176.600 -0.072 0.000 0.982 53 E CA 0.615 57.004 56.400 -0.018 0.000 0.823 53 E CB 0.063 29.740 29.700 -0.038 0.000 0.766 53 E HN 0.448 nan 8.360 nan 0.000 0.468 54 L N -0.378 120.753 121.223 -0.154 0.000 2.240 54 L HA -0.005 4.335 4.340 -0.000 0.000 0.211 54 L C 0.439 176.993 176.870 -0.527 0.000 1.106 54 L CA 0.682 55.251 54.840 -0.453 0.000 0.793 54 L CB 0.266 41.889 42.059 -0.726 0.000 0.927 54 L HN 0.069 nan 8.230 nan 0.000 0.446 55 F N -1.000 119.069 119.950 0.198 0.000 2.577 55 F HA 0.277 4.804 4.527 -0.000 0.000 0.342 55 F C -1.518 174.369 175.800 0.145 0.000 1.479 55 F CA -1.520 56.601 58.000 0.202 0.000 1.110 55 F CB 0.244 39.380 39.000 0.228 0.000 1.306 55 F HN -0.153 nan 8.300 nan 0.000 0.554 56 P HA -0.217 nan 4.420 nan 0.000 0.216 56 P C 0.912 178.302 177.300 0.149 0.000 1.153 56 P CA 1.642 64.826 63.100 0.139 0.000 0.858 56 P CB 0.303 32.054 31.700 0.085 0.000 0.789 57 E N -0.598 119.698 120.200 0.161 0.000 2.510 57 E HA -0.049 4.301 4.350 -0.000 0.000 0.202 57 E C 1.328 178.035 176.600 0.179 0.000 1.072 57 E CA 0.656 57.141 56.400 0.142 0.000 0.883 57 E CB -0.209 29.565 29.700 0.124 0.000 0.818 57 E HN 0.262 nan 8.360 nan 0.000 0.548 58 S N -0.856 114.988 115.700 0.240 0.000 2.604 58 S HA 0.219 4.688 4.470 -0.000 0.000 0.235 58 S C 1.631 176.386 174.600 0.258 0.000 1.043 58 S CA 0.166 58.553 58.200 0.311 0.000 0.997 58 S CB 0.755 64.208 63.200 0.422 0.000 0.956 58 S HN 0.326 nan 8.310 nan 0.000 0.535 59 A N 2.609 125.541 122.820 0.186 0.000 1.903 59 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 59 A C 1.809 179.416 177.584 0.039 0.000 1.191 59 A CA 2.147 54.243 52.037 0.099 0.000 0.638 59 A CB -0.771 18.262 19.000 0.054 0.000 0.823 59 A HN 0.352 nan 8.150 nan 0.000 0.451 60 D N -1.905 118.530 120.400 0.058 0.000 2.106 60 D HA -0.197 4.443 4.640 -0.000 0.000 0.191 60 D C 1.745 178.068 176.300 0.039 0.000 0.997 60 D CA 1.832 55.854 54.000 0.036 0.000 0.834 60 D CB -0.459 40.376 40.800 0.058 0.000 0.956 60 D HN 0.652 nan 8.370 nan 0.000 0.448 61 Y N 0.802 121.063 120.300 -0.065 0.000 2.114 61 Y HA -0.146 4.404 4.550 -0.000 0.000 0.284 61 Y C 2.446 178.237 175.900 -0.181 0.000 1.143 61 Y CA 1.160 59.168 58.100 -0.154 0.000 1.135 61 Y CB -0.257 38.069 38.460 -0.223 0.000 0.980 61 Y HN -0.067 nan 8.280 nan 0.000 0.499 62 L N 0.506 121.647 121.223 -0.137 0.000 2.042 62 L HA -0.298 4.042 4.340 -0.000 0.000 0.210 62 L C 2.601 179.377 176.870 -0.157 0.000 1.076 62 L CA 1.952 56.697 54.840 -0.158 0.000 0.749 62 L CB -0.483 41.611 42.059 0.057 0.000 0.893 62 L HN 0.256 nan 8.230 nan 0.000 0.432 63 K N -0.083 120.228 120.400 -0.148 0.000 2.097 63 K HA -0.239 4.080 4.320 -0.000 0.000 0.206 63 K C 2.285 178.818 176.600 -0.112 0.000 1.049 63 K CA 1.292 57.476 56.287 -0.171 0.000 0.933 63 K CB -0.016 32.345 32.500 -0.231 0.000 0.717 63 K HN 0.129 nan 8.250 nan 0.000 0.442 64 R N 0.378 120.785 120.500 -0.155 0.000 2.092 64 R HA -0.096 4.244 4.340 -0.000 0.000 0.231 64 R C 1.884 178.071 176.300 -0.188 0.000 1.119 64 R CA 1.274 57.284 56.100 -0.151 0.000 0.970 64 R CB 0.130 30.336 30.300 -0.156 0.000 0.864 64 R HN 0.003 nan 8.270 nan 0.000 0.440 65 K N 0.544 120.760 120.400 -0.307 0.000 2.025 65 K HA -0.097 4.222 4.320 -0.000 0.000 0.207 65 K C 2.097 178.625 176.600 -0.121 0.000 1.049 65 K CA 1.304 57.421 56.287 -0.283 0.000 0.933 65 K CB -0.327 31.903 32.500 -0.449 0.000 0.714 65 K HN 0.274 nan 8.250 nan 0.000 0.438 66 I N 1.527 122.064 120.570 -0.055 0.000 2.315 66 I HA -0.252 3.917 4.170 -0.000 0.000 0.248 66 I C 1.621 177.771 176.117 0.055 0.000 1.117 66 I CA 1.217 62.545 61.300 0.047 0.000 1.404 66 I CB -0.248 37.861 38.000 0.182 0.000 1.071 66 I HN 0.048 nan 8.210 nan 0.000 0.419 67 D N 0.315 120.750 120.400 0.059 0.000 2.144 67 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 67 D C 2.241 178.545 176.300 0.007 0.000 0.978 67 D CA 1.342 55.373 54.000 0.052 0.000 0.833 67 D CB -0.384 40.451 40.800 0.058 0.000 0.961 67 D HN 0.235 nan 8.370 nan 0.000 0.470 68 T N 0.769 115.311 114.554 -0.020 0.000 2.635 68 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 68 T C 2.034 176.727 174.700 -0.011 0.000 1.040 68 T CA 1.883 63.969 62.100 -0.024 0.000 1.156 68 T CB -0.463 68.376 68.868 -0.047 0.000 0.863 68 T HN 0.214 nan 8.240 nan 0.000 0.430 69 A N 1.163 123.975 122.820 -0.012 0.000 1.917 69 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 69 A C 2.338 179.911 177.584 -0.017 0.000 1.182 69 A CA 1.458 53.491 52.037 -0.008 0.000 0.633 69 A CB -0.952 18.044 19.000 -0.006 0.000 0.819 69 A HN 0.506 nan 8.150 nan 0.000 0.448 70 L N -0.308 120.903 121.223 -0.020 0.000 2.141 70 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 70 L C 2.538 179.397 176.870 -0.019 0.000 1.094 70 L CA 1.424 56.243 54.840 -0.035 0.000 0.763 70 L CB -0.378 41.658 42.059 -0.037 0.000 0.908 70 L HN 0.506 nan 8.230 nan 0.000 0.437 71 V N -2.486 117.425 119.914 -0.005 0.000 2.795 71 V HA 0.002 4.122 4.120 -0.000 0.000 0.243 71 V C 1.865 177.966 176.094 0.011 0.000 1.069 71 V CA 0.788 63.089 62.300 0.003 0.000 1.089 71 V CB -0.102 31.723 31.823 0.004 0.000 0.756 71 V HN 0.430 nan 8.190 nan 0.000 0.471 72 I N -1.554 119.024 120.570 0.012 0.000 3.883 72 I HA 0.348 4.518 4.170 -0.000 0.000 0.326 72 I C 0.781 176.920 176.117 0.037 0.000 1.283 72 I CA 0.215 61.528 61.300 0.021 0.000 1.161 72 I CB -0.634 37.376 38.000 0.016 0.000 1.012 72 I HN 0.339 nan 8.210 nan 0.000 0.421 73 E N 1.249 121.473 120.200 0.041 0.000 2.360 73 E HA -0.237 4.112 4.350 -0.000 0.000 0.238 73 E C -0.009 176.652 176.600 0.102 0.000 1.186 73 E CA 0.744 57.193 56.400 0.082 0.000 0.719 73 E CB -1.595 28.186 29.700 0.136 0.000 1.236 73 E HN 0.663 nan 8.360 nan 0.000 0.386 74 S N -0.593 115.144 115.700 0.062 0.000 2.570 74 S HA 0.471 4.941 4.470 -0.000 0.000 0.270 74 S C -0.406 174.228 174.600 0.056 0.000 1.149 74 S CA -0.081 58.160 58.200 0.068 0.000 0.837 74 S CB 1.933 65.165 63.200 0.055 0.000 1.124 74 S HN 0.322 nan 8.310 nan 0.000 0.465 75 S N 1.766 117.506 115.700 0.067 0.000 2.614 75 S HA 0.756 5.225 4.470 -0.000 0.000 0.265 75 S C -0.052 174.596 174.600 0.079 0.000 1.303 75 S CA -0.009 58.236 58.200 0.075 0.000 1.000 75 S CB 0.938 64.191 63.200 0.088 0.000 0.935 75 S HN 1.422 nan 8.310 nan 0.000 0.551 76 S N 0.801 116.561 115.700 0.100 0.000 2.564 76 S HA 0.767 5.236 4.470 -0.000 0.000 0.274 76 S C -1.344 173.376 174.600 0.200 0.000 1.124 76 S CA -0.901 57.366 58.200 0.110 0.000 0.869 76 S CB 1.235 64.461 63.200 0.043 0.000 1.105 76 S HN 0.957 nan 8.310 nan 0.000 0.472 77 F N 2.137 122.109 119.950 0.036 0.000 2.573 77 F HA 0.717 5.244 4.527 -0.000 0.000 0.316 77 F C -0.592 175.246 175.800 0.063 0.000 1.148 77 F CA 0.290 58.324 58.000 0.058 0.000 0.940 77 F CB 1.853 40.874 39.000 0.035 0.000 1.214 77 F HN 1.143 nan 8.300 nan 0.000 0.448 78 S N 2.382 117.832 115.700 -0.416 0.000 2.588 78 S HA 0.631 5.100 4.470 -0.000 0.000 0.269 78 S C -0.882 173.574 174.600 -0.240 0.000 1.157 78 S CA -0.677 57.396 58.200 -0.212 0.000 0.824 78 S CB 0.955 64.126 63.200 -0.048 0.000 1.126 78 S HN 0.944 nan 8.310 nan 0.000 0.464 79 S N 1.169 116.861 115.700 -0.014 0.000 2.584 79 S HA 0.285 4.755 4.470 -0.000 0.000 0.270 79 S C -0.186 174.529 174.600 0.192 0.000 1.346 79 S CA -0.629 57.669 58.200 0.164 0.000 1.018 79 S CB 0.012 63.374 63.200 0.270 0.000 0.899 79 S HN 0.813 nan 8.310 nan 0.000 0.542 80 W N 2.335 123.699 121.300 0.107 0.000 2.485 80 W HA 0.193 4.853 4.660 -0.000 0.000 0.315 80 W C 0.105 176.526 176.519 -0.163 0.000 1.304 80 W CA -0.462 56.888 57.345 0.008 0.000 1.345 80 W CB -0.006 29.409 29.460 -0.075 0.000 1.368 80 W HN 0.970 nan 8.180 nan 0.000 0.497 81 E N 2.491 122.495 120.200 -0.326 0.000 2.318 81 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 81 E C 0.315 176.677 176.600 -0.396 0.000 0.998 81 E CA 0.256 56.493 56.400 -0.272 0.000 0.859 81 E CB 0.270 29.869 29.700 -0.167 0.000 0.812 81 E HN 0.261 nan 8.360 nan 0.000 0.492 82 Q N 0.704 120.016 119.800 -0.814 0.000 2.293 82 Q HA 0.168 4.508 4.340 -0.000 0.000 0.251 82 Q C 1.038 176.968 176.000 -0.117 0.000 0.930 82 Q CA 0.454 55.972 55.803 -0.475 0.000 0.893 82 Q CB 1.289 29.639 28.738 -0.647 0.000 1.215 82 Q HN 0.079 nan 8.270 nan 0.000 0.425 83 K N 3.922 124.296 120.400 -0.043 0.000 2.032 83 K HA -0.034 4.286 4.320 -0.000 0.000 0.209 83 K C -1.287 175.367 176.600 0.090 0.000 1.048 83 K CA 1.517 57.831 56.287 0.044 0.000 0.927 83 K CB -1.992 30.530 32.500 0.036 0.000 0.712 83 K HN 0.757 nan 8.250 nan 0.000 0.441 84 P HA 0.157 nan 4.420 nan 0.000 0.280 84 P C -1.147 176.166 177.300 0.021 0.000 1.300 84 P CA -0.182 62.965 63.100 0.079 0.000 0.785 84 P CB -0.004 31.749 31.700 0.088 0.000 0.874 85 H N 2.374 121.318 119.070 -0.210 0.000 2.610 85 H HA 0.039 4.594 4.556 -0.000 0.000 0.336 85 H C 1.243 176.209 175.328 -0.604 0.000 1.087 85 H CA -0.531 55.115 56.048 -0.671 0.000 1.405 85 H CB 2.010 31.427 29.762 -0.575 0.000 1.460 85 H HN 0.318 nan 8.280 nan 0.000 0.538 86 L N 3.758 124.439 121.223 -0.905 0.000 2.079 86 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 86 L C 0.161 176.716 176.870 -0.525 0.000 1.081 86 L CA 1.731 56.197 54.840 -0.622 0.000 0.752 86 L CB 0.016 41.656 42.059 -0.699 0.000 0.896 86 L HN 0.411 nan 8.230 nan 0.000 0.433 87 L N 0.001 120.926 121.223 -0.496 0.000 2.362 87 L HA 0.391 4.731 4.340 -0.000 0.000 0.271 87 L C -1.693 175.027 176.870 -0.251 0.000 1.002 87 L CA -1.489 53.127 54.840 -0.374 0.000 0.818 87 L CB 1.696 43.530 42.059 -0.375 0.000 1.298 87 L HN -0.163 nan 8.230 nan 0.000 0.420 88 P HA 0.028 nan 4.420 nan 0.000 0.255 88 P C -0.051 177.146 177.300 -0.171 0.000 1.301 88 P CA 0.359 63.341 63.100 -0.197 0.000 0.817 88 P CB 0.114 31.682 31.700 -0.219 0.000 1.259 104 Q N 1.970 121.876 119.800 0.176 0.000 2.274 104 Q HA 0.495 4.835 4.340 -0.000 0.000 0.260 104 Q C -1.272 174.873 176.000 0.243 0.000 0.974 104 Q CA -1.276 54.609 55.803 0.137 0.000 0.876 104 Q CB 1.873 30.750 28.738 0.231 0.000 1.297 104 Q HN 0.561 nan 8.270 nan 0.000 0.446 105 N N 1.390 120.180 118.700 0.151 0.000 2.430 105 N HA 0.541 5.281 4.740 -0.000 0.000 0.298 105 N C -1.509 174.104 175.510 0.171 0.000 1.130 105 N CA -0.537 52.562 53.050 0.082 0.000 0.894 105 N CB 1.664 40.103 38.487 -0.081 0.000 1.209 105 N HN 0.356 nan 8.380 nan 0.000 0.503 106 L N 0.465 121.689 121.223 0.002 0.000 2.385 106 L HA 0.500 4.840 4.340 -0.000 0.000 0.273 106 L C -0.583 176.280 176.870 -0.013 0.000 0.990 106 L CA -0.402 54.510 54.840 0.120 0.000 0.821 106 L CB 1.669 43.840 42.059 0.187 0.000 1.279 106 L HN 0.548 nan 8.230 nan 0.000 0.412 107 E N 3.582 123.901 120.200 0.199 0.000 2.191 107 E HA 0.625 4.974 4.350 -0.000 0.000 0.263 107 E C -1.818 174.900 176.600 0.196 0.000 0.881 107 E CA -0.728 55.844 56.400 0.288 0.000 0.757 107 E CB 1.836 31.877 29.700 0.569 0.000 1.147 107 E HN 0.529 nan 8.360 nan 0.000 0.414 108 V N 6.331 126.326 119.914 0.136 0.000 2.384 108 V HA 0.451 4.571 4.120 -0.000 0.000 0.287 108 V C -0.237 175.914 176.094 0.095 0.000 1.020 108 V CA -0.571 61.785 62.300 0.093 0.000 0.850 108 V CB 1.173 33.016 31.823 0.032 0.000 0.987 108 V HN 0.633 nan 8.190 nan 0.000 0.436 109 I N 7.586 128.211 120.570 0.092 0.000 2.418 109 I HA 0.425 4.595 4.170 -0.000 0.000 0.287 109 I C -2.371 173.773 176.117 0.045 0.000 1.008 109 I CA -2.030 59.317 61.300 0.079 0.000 1.104 109 I CB 2.706 40.764 38.000 0.097 0.000 1.264 109 I HN 0.426 nan 8.210 nan 0.000 0.438 110 P HA 0.290 nan 4.420 nan 0.000 0.274 110 P C -0.755 176.495 177.300 -0.082 0.000 1.231 110 P CA -0.010 63.045 63.100 -0.074 0.000 0.790 110 P CB 1.118 32.728 31.700 -0.149 0.000 0.951 111 I N 2.413 122.915 120.570 -0.114 0.000 2.439 111 I HA 0.251 4.421 4.170 -0.000 0.000 0.283 111 I C 0.629 176.703 176.117 -0.073 0.000 1.023 111 I CA -0.708 60.573 61.300 -0.032 0.000 1.100 111 I CB 1.009 39.044 38.000 0.058 0.000 1.238 111 I HN 0.280 nan 8.210 nan 0.000 0.445 112 H N 4.311 123.411 119.070 0.050 0.000 2.610 112 H HA 0.310 4.866 4.556 -0.000 0.000 0.336 112 H C 0.034 175.389 175.328 0.046 0.000 1.087 112 H CA -0.233 55.838 56.048 0.038 0.000 1.405 112 H CB 1.507 31.284 29.762 0.024 0.000 1.460 112 H HN 0.470 nan 8.280 nan 0.000 0.538 113 S N 1.659 117.445 115.700 0.143 0.000 2.624 113 S HA 0.109 4.579 4.470 -0.000 0.000 0.263 113 S C 1.845 176.498 174.600 0.087 0.000 1.287 113 S CA 0.078 58.340 58.200 0.102 0.000 0.990 113 S CB 1.006 64.247 63.200 0.068 0.000 0.950 113 S HN 0.851 nan 8.310 nan 0.000 0.561 114 E N 1.258 121.493 120.200 0.059 0.000 2.086 114 E HA -0.278 4.071 4.350 -0.000 0.000 0.205 114 E C 1.825 178.446 176.600 0.034 0.000 1.027 114 E CA 2.607 59.031 56.400 0.040 0.000 0.830 114 E CB -2.200 27.517 29.700 0.029 0.000 0.751 114 E HN 0.883 nan 8.360 nan 0.000 0.456 115 D N -1.601 118.820 120.400 0.034 0.000 2.133 115 D HA 0.154 4.794 4.640 -0.000 0.000 0.195 115 D C 2.115 178.436 176.300 0.035 0.000 0.997 115 D CA 3.367 57.384 54.000 0.028 0.000 0.840 115 D CB -0.475 40.339 40.800 0.023 0.000 0.947 115 D HN 1.462 nan 8.370 nan 0.000 0.452 116 G N -1.941 106.897 108.800 0.063 0.000 2.797 116 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.195 116 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.195 116 G C 0.849 175.852 174.900 0.172 0.000 1.026 116 G CA 0.562 45.717 45.100 0.092 0.000 0.759 116 G HN 1.194 nan 8.290 nan 0.000 0.475 117 T N 1.446 116.055 114.554 0.092 0.000 2.946 117 T HA 0.464 4.814 4.350 -0.000 0.000 0.311 117 T C 0.681 175.389 174.700 0.014 0.000 1.063 117 T CA 0.152 62.281 62.100 0.049 0.000 1.139 117 T CB 1.492 70.362 68.868 0.004 0.000 0.994 117 T HN 0.385 nan 8.240 nan 0.000 0.547 118 I N 2.918 123.449 120.570 -0.065 0.000 2.308 118 I HA 0.121 4.291 4.170 -0.000 0.000 0.293 118 I C 1.327 177.354 176.117 -0.150 0.000 1.078 118 I CA 0.019 61.213 61.300 -0.176 0.000 1.292 118 I CB 0.405 38.251 38.000 -0.256 0.000 1.423 118 I HN 0.805 nan 8.210 nan 0.000 0.493 119 E N 4.124 124.236 120.200 -0.148 0.000 2.447 119 E HA 0.122 4.472 4.350 -0.000 0.000 0.204 119 E C -0.369 175.901 176.600 -0.550 0.000 0.977 119 E CA 0.201 56.423 56.400 -0.297 0.000 0.950 119 E CB 0.615 30.155 29.700 -0.268 0.000 0.975 119 E HN 0.637 nan 8.360 nan 0.000 0.496 120 H N -0.763 118.257 119.070 -0.083 0.000 2.821 120 H HA 0.400 4.956 4.556 -0.000 0.000 0.373 120 H C -0.752 174.533 175.328 -0.071 0.000 1.165 120 H CA -0.964 55.043 56.048 -0.069 0.000 1.154 120 H CB 2.313 32.049 29.762 -0.043 0.000 1.765 120 H HN -0.095 nan 8.280 nan 0.000 0.549 121 V N -0.687 119.273 119.914 0.077 0.000 2.823 121 V HA 0.534 4.654 4.120 -0.000 0.000 0.312 121 V C -0.328 175.811 176.094 0.075 0.000 1.072 121 V CA -0.841 61.491 62.300 0.053 0.000 0.937 121 V CB 1.597 33.434 31.823 0.024 0.000 1.013 121 V HN 0.959 nan 8.190 nan 0.000 0.430 122 C N 6.205 125.549 119.300 0.073 0.000 2.388 122 C HA 0.765 5.224 4.460 -0.000 0.000 0.362 122 C C -0.224 174.832 174.990 0.110 0.000 1.266 122 C CA -0.460 58.610 59.018 0.087 0.000 2.028 122 C CB -0.748 27.049 27.740 0.094 0.000 2.440 122 C HN 0.933 nan 8.230 nan 0.000 0.547 123 L N 5.738 127.035 121.223 0.124 0.000 2.385 123 L HA 0.600 4.940 4.340 -0.000 0.000 0.273 123 L C -0.718 176.270 176.870 0.198 0.000 0.990 123 L CA -0.338 54.598 54.840 0.160 0.000 0.821 123 L CB 1.511 43.672 42.059 0.170 0.000 1.279 123 L HN 0.612 nan 8.230 nan 0.000 0.412 124 C N 2.710 122.130 119.300 0.200 0.000 2.431 124 C HA 0.648 5.107 4.460 -0.000 0.000 0.321 124 C C 0.029 175.033 174.990 0.024 0.000 1.202 124 C CA -0.788 58.319 59.018 0.149 0.000 1.398 124 C CB 1.786 29.572 27.740 0.077 0.000 2.047 124 C HN 0.497 nan 8.230 nan 0.000 0.465 125 V N 3.614 123.537 119.914 0.015 0.000 2.384 125 V HA 0.438 4.558 4.120 -0.000 0.000 0.287 125 V C -0.965 175.088 176.094 -0.068 0.000 1.020 125 V CA -0.447 61.880 62.300 0.045 0.000 0.850 125 V CB 0.845 32.736 31.823 0.113 0.000 0.987 125 V HN 0.798 nan 8.190 nan 0.000 0.436 126 Y N 1.793 122.197 120.300 0.172 0.000 2.387 126 Y HA 0.535 5.085 4.550 -0.000 0.000 0.336 126 Y C 0.091 175.995 175.900 0.006 0.000 1.067 126 Y CA -0.895 57.269 58.100 0.107 0.000 1.114 126 Y CB 1.468 39.979 38.460 0.085 0.000 1.208 126 Y HN 0.595 nan 8.280 nan 0.000 0.458 127 D N 1.732 122.196 120.400 0.106 0.000 2.256 127 D HA 0.560 5.200 4.640 -0.000 0.000 0.240 127 D C -1.127 175.071 176.300 -0.171 0.000 1.062 127 D CA -0.188 53.764 54.000 -0.080 0.000 0.832 127 D CB 1.430 42.136 40.800 -0.156 0.000 1.135 127 D HN 0.177 nan 8.370 nan 0.000 0.484 128 V N 1.717 121.423 119.914 -0.346 0.000 2.881 128 V HA 0.683 4.802 4.120 -0.000 0.000 0.316 128 V C 0.052 176.000 176.094 -0.244 0.000 1.070 128 V CA -0.694 61.380 62.300 -0.376 0.000 0.976 128 V CB 2.209 33.626 31.823 -0.677 0.000 1.038 128 V HN 0.547 nan 8.190 nan 0.000 0.446 129 T N 2.210 116.708 114.554 -0.093 0.000 2.949 129 T HA 0.713 5.063 4.350 -0.000 0.000 0.300 129 T C -0.006 174.732 174.700 0.063 0.000 0.988 129 T CA 0.027 62.125 62.100 -0.003 0.000 0.993 129 T CB 1.190 70.034 68.868 -0.039 0.000 0.984 129 T HN 0.834 nan 8.240 nan 0.000 0.442 130 I N 0.757 121.399 120.570 0.119 0.000 3.783 130 I HA 0.944 5.113 4.170 -0.000 0.000 0.272 130 I C 0.814 176.970 176.117 0.064 0.000 1.329 130 I CA -0.030 61.337 61.300 0.110 0.000 0.887 130 I CB -1.054 37.026 38.000 0.134 0.000 1.596 130 I HN 1.364 nan 8.210 nan 0.000 0.712 131 Q N 0.000 119.831 119.800 0.051 0.000 2.315 131 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 131 Q CA 0.000 55.824 55.803 0.034 0.000 1.022 131 Q CB 0.000 28.757 28.738 0.031 0.000 1.108 131 Q HN 0.000 nan 8.270 nan 0.000 0.481