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 1swu_1_B DATA FIRST_RESID 15 DATA SEQUENCE AGITGTWYNQ LGSTFIVTAG ADGALTGTFE SXXXNAESRY VLTGRYDSAP DATA SEQUENCE ATDGSGTALG WTVAWKNNYR NAHSATTWSG QYVGGAEARI NTQWLLTSGT DATA SEQUENCE TEANAWKSTL VGHDTFTKV 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.449 177.584 -0.225 0.000 1.274 15 A CA 0.000 51.998 52.037 -0.064 0.000 0.836 15 A CB 0.000 18.936 19.000 -0.106 0.000 0.831 16 G N -0.021 108.672 108.800 -0.177 0.000 2.168 16 G HA2 -0.303 3.573 3.960 -0.140 0.000 0.263 16 G HA3 -0.303 3.573 3.960 -0.140 0.000 0.263 16 G C 0.838 175.587 174.900 -0.251 0.000 0.977 16 G CA 0.907 45.923 45.100 -0.140 0.000 0.659 16 G HN 0.837 nan 8.290 nan 0.000 0.533 17 I N 0.449 120.773 120.570 -0.410 0.000 2.628 17 I HA 0.053 4.140 4.170 -0.140 0.000 0.255 17 I C 1.619 177.691 176.117 -0.075 0.000 1.119 17 I CA 0.784 61.903 61.300 -0.302 0.000 1.448 17 I CB -0.252 37.370 38.000 -0.629 0.000 1.133 17 I HN 0.111 nan 8.210 nan 0.000 0.438 18 T N 2.105 116.540 114.554 -0.199 0.000 2.905 18 T HA 0.364 4.630 4.350 -0.140 0.000 0.299 18 T C 0.348 174.952 174.700 -0.160 0.000 1.024 18 T CA 1.029 63.015 62.100 -0.191 0.000 1.151 18 T CB 0.356 69.118 68.868 -0.176 0.000 0.987 18 T HN 0.697 nan 8.240 nan 0.000 0.535 19 G N 2.762 111.431 108.800 -0.218 0.000 2.270 19 G HA2 0.136 4.013 3.960 -0.140 0.000 0.268 19 G HA3 0.136 4.013 3.960 -0.140 0.000 0.268 19 G C -0.750 173.924 174.900 -0.375 0.000 1.312 19 G CA -0.830 44.097 45.100 -0.289 0.000 1.050 19 G HN 0.734 nan 8.290 nan 0.000 0.474 20 T N 0.587 114.852 114.554 -0.482 0.000 2.829 20 T HA 0.624 4.890 4.350 -0.140 0.000 0.282 20 T C -1.054 173.194 174.700 -0.753 0.000 0.990 20 T CA 0.258 62.044 62.100 -0.524 0.000 1.028 20 T CB 0.998 69.606 68.868 -0.433 0.000 0.951 20 T HN 0.483 nan 8.240 nan 0.000 0.460 21 W N 1.619 122.591 121.300 -0.547 0.000 2.864 21 W HA 0.635 5.212 4.660 -0.139 0.000 0.343 21 W C -1.251 175.043 176.519 -0.375 0.000 1.109 21 W CA -0.925 56.246 57.345 -0.290 0.000 1.192 21 W CB 1.334 30.803 29.460 0.014 0.000 1.426 21 W HN 0.580 nan 8.180 nan 0.000 0.529 22 Y N 2.343 122.950 120.300 0.512 0.000 2.425 22 Y HA 0.275 4.740 4.550 -0.140 0.000 0.344 22 Y C 0.574 176.688 175.900 0.357 0.000 0.969 22 Y CA -1.281 57.030 58.100 0.352 0.000 1.052 22 Y CB 1.294 39.856 38.460 0.169 0.000 1.215 22 Y HN 0.437 nan 8.280 nan 0.000 0.451 23 N N 1.121 120.019 118.700 0.330 0.000 2.443 23 N HA 0.064 4.720 4.740 -0.140 0.000 0.294 23 N C 0.210 175.775 175.510 0.092 0.000 1.289 23 N CA -0.520 52.523 53.050 -0.012 0.000 0.966 23 N CB 0.409 38.742 38.487 -0.258 0.000 1.122 23 N HN 0.679 nan 8.380 nan 0.000 0.569 24 Q N -0.761 119.062 119.800 0.039 0.000 2.220 24 Q HA 0.247 4.503 4.340 -0.140 0.000 0.205 24 Q C 0.422 176.456 176.000 0.057 0.000 0.865 24 Q CA 0.227 56.065 55.803 0.058 0.000 0.960 24 Q CB 0.043 28.811 28.738 0.050 0.000 1.097 24 Q HN 0.589 nan 8.270 nan 0.000 0.493 25 L N -0.179 121.086 121.223 0.071 0.000 3.069 25 L HA 0.375 4.632 4.340 -0.140 0.000 0.271 25 L C 0.554 177.475 176.870 0.085 0.000 1.201 25 L CA 0.274 55.156 54.840 0.070 0.000 1.015 25 L CB 0.589 42.693 42.059 0.074 0.000 1.371 25 L HN 0.421 nan 8.230 nan 0.000 0.574 26 G N -0.094 108.765 108.800 0.098 0.000 2.141 26 G HA2 -0.233 3.643 3.960 -0.140 0.000 0.231 26 G HA3 -0.233 3.643 3.960 -0.140 0.000 0.231 26 G C 0.143 175.122 174.900 0.133 0.000 0.984 26 G CA 0.208 45.368 45.100 0.101 0.000 0.660 26 G HN 0.297 nan 8.290 nan 0.000 0.525 27 S N -0.033 115.765 115.700 0.163 0.000 2.608 27 S HA 0.810 5.197 4.470 -0.140 0.000 0.291 27 S C 0.041 174.685 174.600 0.074 0.000 1.146 27 S CA -0.016 58.252 58.200 0.114 0.000 1.043 27 S CB 1.929 65.258 63.200 0.216 0.000 1.037 27 S HN 0.450 nan 8.310 nan 0.000 0.520 28 T N 2.557 117.026 114.554 -0.142 0.000 2.881 28 T HA 0.424 4.690 4.350 -0.140 0.000 0.290 28 T C -1.440 173.017 174.700 -0.405 0.000 1.000 28 T CA -0.380 61.620 62.100 -0.166 0.000 0.978 28 T CB 0.736 69.572 68.868 -0.055 0.000 0.997 28 T HN 0.434 nan 8.240 nan 0.000 0.443 29 F N 5.021 124.664 119.950 -0.511 0.000 2.293 29 F HA 0.603 5.047 4.527 -0.138 0.000 0.370 29 F C -0.946 174.645 175.800 -0.348 0.000 1.090 29 F CA -1.947 55.744 58.000 -0.514 0.000 1.133 29 F CB -0.130 38.473 39.000 -0.661 0.000 1.360 29 F HN 0.431 nan 8.300 nan 0.000 0.489 30 I N 6.854 127.205 120.570 -0.364 0.000 2.321 30 I HA 0.463 4.549 4.170 -0.140 0.000 0.291 30 I C -0.739 175.075 176.117 -0.504 0.000 0.998 30 I CA -0.958 60.105 61.300 -0.394 0.000 1.227 30 I CB 1.563 39.415 38.000 -0.247 0.000 1.368 30 I HN 0.312 nan 8.210 nan 0.000 0.466 31 V N 5.302 124.852 119.914 -0.607 0.000 2.925 31 V HA 0.534 4.570 4.120 -0.140 0.000 0.311 31 V C -0.499 175.361 176.094 -0.391 0.000 1.104 31 V CA -0.086 61.844 62.300 -0.617 0.000 0.954 31 V CB 2.777 33.939 31.823 -1.102 0.000 1.022 31 V HN 0.769 nan 8.190 nan 0.000 0.427 32 T N 5.288 119.668 114.554 -0.290 0.000 2.779 32 T HA 0.678 4.944 4.350 -0.140 0.000 0.280 32 T C -0.208 174.370 174.700 -0.204 0.000 0.987 32 T CA 0.047 62.019 62.100 -0.212 0.000 0.966 32 T CB 1.383 70.169 68.868 -0.136 0.000 0.933 32 T HN 1.059 nan 8.240 nan 0.000 0.442 33 A N 3.078 125.754 122.820 -0.240 0.000 2.366 33 A HA 0.695 4.931 4.320 -0.140 0.000 0.322 33 A C 0.862 178.436 177.584 -0.017 0.000 1.397 33 A CA -0.648 51.222 52.037 -0.278 0.000 0.984 33 A CB -0.107 18.460 19.000 -0.722 0.000 1.149 33 A HN 0.926 nan 8.150 nan 0.000 0.540 34 G N 0.501 109.383 108.800 0.137 0.000 2.572 34 G HA2 0.455 4.331 3.960 -0.140 0.000 0.261 34 G HA3 0.455 4.331 3.960 -0.140 0.000 0.261 34 G C 1.100 176.104 174.900 0.172 0.000 1.197 34 G CA 0.076 45.242 45.100 0.110 0.000 0.870 34 G HN 1.216 nan 8.290 nan 0.000 0.548 35 A N 0.225 123.096 122.820 0.085 0.000 2.019 35 A HA -0.061 4.176 4.320 -0.140 0.000 0.219 35 A C 1.817 179.412 177.584 0.020 0.000 1.164 35 A CA 2.064 54.138 52.037 0.063 0.000 0.644 35 A CB -0.191 18.827 19.000 0.029 0.000 0.805 35 A HN 0.653 nan 8.150 nan 0.000 0.449 36 D N -2.471 117.931 120.400 0.004 0.000 2.340 36 D HA 0.278 4.834 4.640 -0.140 0.000 0.217 36 D C 1.096 177.340 176.300 -0.094 0.000 1.081 36 D CA 0.806 54.784 54.000 -0.036 0.000 0.842 36 D CB -0.492 40.301 40.800 -0.012 0.000 0.934 36 D HN 0.754 nan 8.370 nan 0.000 0.511 37 G N -0.264 108.432 108.800 -0.174 0.000 2.157 37 G HA2 -0.134 3.743 3.960 -0.140 0.000 0.248 37 G HA3 -0.134 3.743 3.960 -0.140 0.000 0.248 37 G C 0.452 175.319 174.900 -0.055 0.000 0.979 37 G CA 0.075 44.915 45.100 -0.433 0.000 0.650 37 G HN 0.803 nan 8.290 nan 0.000 0.529 38 A N 0.000 122.891 122.820 0.118 0.000 2.340 38 A HA 0.781 5.017 4.320 -0.140 0.000 0.268 38 A C 0.278 177.994 177.584 0.221 0.000 1.100 38 A CA -0.071 52.054 52.037 0.146 0.000 0.803 38 A CB 0.533 19.579 19.000 0.077 0.000 1.043 38 A HN 0.859 nan 8.150 nan 0.000 0.488 39 L N 1.920 123.236 121.223 0.156 0.000 2.313 39 L HA 0.580 4.836 4.340 -0.140 0.000 0.283 39 L C -0.327 176.548 176.870 0.009 0.000 1.013 39 L CA -0.276 54.593 54.840 0.048 0.000 0.816 39 L CB 2.116 44.215 42.059 0.066 0.000 1.236 39 L HN 0.736 nan 8.230 nan 0.000 0.419 40 T N 1.348 115.864 114.554 -0.064 0.000 2.912 40 T HA 0.847 5.113 4.350 -0.140 0.000 0.299 40 T C -0.013 174.615 174.700 -0.120 0.000 1.052 40 T CA -0.466 61.600 62.100 -0.057 0.000 0.996 40 T CB 2.365 71.211 68.868 -0.037 0.000 1.070 40 T HN 0.941 nan 8.240 nan 0.000 0.465 41 G N 1.258 110.004 108.800 -0.090 0.000 2.399 41 G HA2 0.552 4.428 3.960 -0.140 0.000 0.256 41 G HA3 0.552 4.428 3.960 -0.140 0.000 0.256 41 G C -1.201 173.674 174.900 -0.041 0.000 1.236 41 G CA -0.058 44.972 45.100 -0.116 0.000 0.914 41 G HN 1.080 nan 8.290 nan 0.000 0.482 42 T N -2.266 112.264 114.554 -0.039 0.000 2.909 42 T HA 0.697 4.963 4.350 -0.140 0.000 0.299 42 T C -1.640 173.136 174.700 0.127 0.000 1.073 42 T CA -0.522 61.614 62.100 0.060 0.000 0.999 42 T CB 2.392 71.282 68.868 0.037 0.000 1.098 42 T HN 1.034 nan 8.240 nan 0.000 0.477 43 F N 2.290 122.305 119.950 0.109 0.000 2.482 43 F HA 0.625 5.069 4.527 -0.138 0.000 0.331 43 F C 0.084 176.067 175.800 0.304 0.000 1.115 43 F CA -0.522 57.586 58.000 0.180 0.000 0.955 43 F CB 1.340 40.438 39.000 0.165 0.000 1.136 43 F HN 0.929 nan 8.300 nan 0.000 0.452 44 E N 2.201 122.449 120.200 0.080 0.000 2.446 44 E HA 0.474 4.740 4.350 -0.140 0.000 0.269 44 E C -1.226 175.462 176.600 0.147 0.000 0.977 44 E CA -1.011 55.518 56.400 0.214 0.000 0.854 44 E CB 1.422 31.176 29.700 0.090 0.000 1.545 44 E HN 0.480 nan 8.360 nan 0.000 0.448 50 A N 0.643 123.369 122.820 -0.156 0.000 1.940 50 A HA -0.157 4.079 4.320 -0.140 0.000 0.219 50 A C 1.536 178.958 177.584 -0.270 0.000 1.176 50 A CA 1.952 53.875 52.037 -0.190 0.000 0.631 50 A CB -0.716 18.134 19.000 -0.251 0.000 0.814 50 A HN 0.762 nan 8.150 nan 0.000 0.446 51 E N 0.172 120.134 120.200 -0.397 0.000 2.409 51 E HA -0.074 4.193 4.350 -0.140 0.000 0.198 51 E C 1.836 178.378 176.600 -0.095 0.000 1.024 51 E CA 1.077 57.303 56.400 -0.289 0.000 0.861 51 E CB -0.117 29.440 29.700 -0.238 0.000 0.788 51 E HN 0.739 nan 8.360 nan 0.000 0.521 52 S N -0.464 115.205 115.700 -0.052 0.000 2.554 52 S HA 0.214 4.600 4.470 -0.140 0.000 0.226 52 S C 0.509 175.184 174.600 0.124 0.000 0.980 52 S CA -0.589 57.676 58.200 0.108 0.000 0.939 52 S CB 0.307 63.592 63.200 0.142 0.000 0.832 52 S HN -0.063 nan 8.310 nan 0.000 0.486 53 R N 0.639 121.072 120.500 -0.112 0.000 2.460 53 R HA 0.610 4.867 4.340 -0.140 0.000 0.303 53 R C -1.643 174.499 176.300 -0.262 0.000 0.968 53 R CA -0.464 55.627 56.100 -0.014 0.000 0.889 53 R CB 1.041 31.345 30.300 0.006 0.000 1.123 53 R HN 0.348 nan 8.270 nan 0.000 0.455 54 Y N -0.117 120.312 120.300 0.215 0.000 2.524 54 Y HA 0.262 4.729 4.550 -0.138 0.000 0.347 54 Y C 0.030 175.982 175.900 0.088 0.000 1.005 54 Y CA -1.093 57.093 58.100 0.142 0.000 1.025 54 Y CB 1.461 39.984 38.460 0.104 0.000 1.275 54 Y HN 0.168 nan 8.280 nan 0.000 0.460 55 V N 3.867 123.892 119.914 0.185 0.000 2.655 55 V HA 0.135 4.171 4.120 -0.140 0.000 0.300 55 V C -0.152 175.998 176.094 0.094 0.000 1.044 55 V CA -0.100 62.263 62.300 0.105 0.000 1.095 55 V CB 0.974 32.835 31.823 0.064 0.000 0.952 55 V HN 0.623 nan 8.190 nan 0.000 0.485 56 L N 4.650 125.924 121.223 0.085 0.000 2.354 56 L HA 0.841 5.098 4.340 -0.140 0.000 0.269 56 L C -0.401 176.518 176.870 0.081 0.000 1.005 56 L CA 0.161 55.062 54.840 0.100 0.000 0.819 56 L CB 2.571 44.684 42.059 0.090 0.000 1.311 56 L HN 0.776 nan 8.230 nan 0.000 0.423 57 T N 2.473 117.105 114.554 0.130 0.000 2.956 57 T HA 0.834 5.100 4.350 -0.140 0.000 0.312 57 T C -0.455 174.362 174.700 0.194 0.000 1.151 57 T CA -0.287 61.883 62.100 0.116 0.000 1.024 57 T CB 1.786 70.700 68.868 0.077 0.000 1.140 57 T HN 0.974 nan 8.240 nan 0.000 0.473 58 G N 1.357 110.269 108.800 0.188 0.000 2.570 58 G HA2 0.706 4.582 3.960 -0.140 0.000 0.310 58 G HA3 0.706 4.582 3.960 -0.140 0.000 0.310 58 G C -2.079 172.938 174.900 0.195 0.000 1.266 58 G CA -0.842 44.400 45.100 0.237 0.000 0.825 58 G HN 0.592 nan 8.290 nan 0.000 0.483 59 R N -1.041 119.592 120.500 0.220 0.000 2.740 59 R HA 0.607 4.863 4.340 -0.140 0.000 0.273 59 R C -1.646 174.817 176.300 0.271 0.000 0.998 59 R CA -0.643 55.570 56.100 0.189 0.000 0.900 59 R CB 1.703 32.059 30.300 0.094 0.000 1.223 59 R HN 0.876 nan 8.270 nan 0.000 0.466 60 Y N -2.174 118.163 120.300 0.061 0.000 2.588 60 Y HA 0.441 4.907 4.550 -0.140 0.000 0.343 60 Y C -0.716 175.208 175.900 0.041 0.000 1.065 60 Y CA -1.628 56.507 58.100 0.059 0.000 1.038 60 Y CB 1.045 39.527 38.460 0.037 0.000 1.297 60 Y HN 0.420 nan 8.280 nan 0.000 0.467 61 D N 1.510 121.905 120.400 -0.009 0.000 2.342 61 D HA 0.099 4.655 4.640 -0.140 0.000 0.260 61 D C 0.836 177.034 176.300 -0.171 0.000 1.278 61 D CA 0.610 54.554 54.000 -0.093 0.000 0.910 61 D CB 0.882 41.703 40.800 0.035 0.000 1.079 61 D HN 0.702 nan 8.370 nan 0.000 0.496 62 S N 2.383 117.854 115.700 -0.381 0.000 2.603 62 S HA 0.158 4.545 4.470 -0.140 0.000 0.220 62 S C 0.856 175.432 174.600 -0.040 0.000 0.967 62 S CA 0.002 58.047 58.200 -0.258 0.000 0.920 62 S CB 0.268 63.249 63.200 -0.365 0.000 0.773 62 S HN 0.431 nan 8.310 nan 0.000 0.529 63 A N 2.578 125.384 122.820 -0.025 0.000 3.355 63 A HA 0.571 4.807 4.320 -0.140 0.000 0.290 63 A C -2.509 175.096 177.584 0.033 0.000 0.973 63 A CA -1.343 50.701 52.037 0.012 0.000 0.933 63 A CB 0.310 19.308 19.000 -0.004 0.000 1.138 63 A HN 0.412 nan 8.150 nan 0.000 0.490 64 P HA 0.361 nan 4.420 nan 0.000 0.271 64 P C 0.451 177.789 177.300 0.063 0.000 1.233 64 P CA 0.063 63.209 63.100 0.078 0.000 0.789 64 P CB 0.753 32.527 31.700 0.122 0.000 0.951 65 A N 1.135 123.990 122.820 0.059 0.000 2.429 65 A HA 0.308 4.544 4.320 -0.140 0.000 0.242 65 A C 1.068 178.683 177.584 0.052 0.000 1.088 65 A CA 0.473 52.539 52.037 0.047 0.000 0.784 65 A CB -0.651 18.374 19.000 0.043 0.000 1.038 65 A HN 0.653 nan 8.150 nan 0.000 0.501 66 T N -2.023 112.556 114.554 0.042 0.000 3.269 66 T HA 0.282 4.549 4.350 -0.140 0.000 0.269 66 T C -0.166 174.555 174.700 0.036 0.000 0.993 66 T CA 0.343 62.468 62.100 0.042 0.000 0.909 66 T CB -0.284 68.606 68.868 0.036 0.000 1.115 66 T HN 0.662 nan 8.240 nan 0.000 0.543 67 D N 0.016 120.437 120.400 0.035 0.000 2.424 67 D HA 0.309 4.865 4.640 -0.140 0.000 0.220 67 D C 1.563 177.881 176.300 0.030 0.000 1.150 67 D CA -0.002 54.016 54.000 0.030 0.000 0.831 67 D CB -0.326 40.489 40.800 0.026 0.000 0.981 67 D HN 0.488 nan 8.370 nan 0.000 0.500 68 G N -0.398 108.424 108.800 0.036 0.000 2.175 68 G HA2 -0.261 3.616 3.960 -0.140 0.000 0.244 68 G HA3 -0.261 3.616 3.960 -0.140 0.000 0.244 68 G C 0.407 175.328 174.900 0.035 0.000 0.982 68 G CA 0.129 45.249 45.100 0.033 0.000 0.641 68 G HN 0.403 nan 8.290 nan 0.000 0.527 69 S N 0.471 116.196 115.700 0.041 0.000 2.593 69 S HA 0.573 4.959 4.470 -0.140 0.000 0.269 69 S C 1.200 175.836 174.600 0.059 0.000 1.334 69 S CA 0.160 58.387 58.200 0.045 0.000 1.015 69 S CB 1.228 64.456 63.200 0.047 0.000 0.912 69 S HN 1.219 nan 8.310 nan 0.000 0.541 70 G N 0.544 109.379 108.800 0.059 0.000 2.621 70 G HA2 0.409 4.285 3.960 -0.140 0.000 0.271 70 G HA3 0.409 4.285 3.960 -0.140 0.000 0.271 70 G C -0.710 174.271 174.900 0.134 0.000 1.236 70 G CA -0.467 44.682 45.100 0.082 0.000 0.958 70 G HN 0.578 nan 8.290 nan 0.000 0.512 71 T N 0.836 115.516 114.554 0.210 0.000 2.753 71 T HA 0.555 4.821 4.350 -0.140 0.000 0.297 71 T C 0.574 175.405 174.700 0.218 0.000 0.981 71 T CA -0.024 62.220 62.100 0.240 0.000 0.956 71 T CB 1.026 70.099 68.868 0.342 0.000 0.936 71 T HN 0.809 nan 8.240 nan 0.000 0.463 72 A N 4.354 127.274 122.820 0.168 0.000 2.462 72 A HA 0.736 4.972 4.320 -0.140 0.000 0.243 72 A C 0.113 177.813 177.584 0.194 0.000 1.076 72 A CA -0.384 51.744 52.037 0.151 0.000 0.773 72 A CB -0.100 18.963 19.000 0.105 0.000 1.010 72 A HN 0.990 nan 8.150 nan 0.000 0.493 73 L N -0.783 120.559 121.223 0.198 0.000 2.838 73 L HA 0.987 5.244 4.340 -0.140 0.000 0.266 73 L C -0.352 176.651 176.870 0.221 0.000 1.040 73 L CA -0.514 54.477 54.840 0.252 0.000 0.906 73 L CB 1.669 43.915 42.059 0.312 0.000 1.501 73 L HN 1.159 nan 8.230 nan 0.000 0.407 74 G N -0.316 108.645 108.800 0.269 0.000 2.646 74 G HA2 0.673 4.549 3.960 -0.140 0.000 0.291 74 G HA3 0.673 4.549 3.960 -0.140 0.000 0.291 74 G C -2.496 172.619 174.900 0.358 0.000 1.445 74 G CA -0.209 45.004 45.100 0.189 0.000 0.814 74 G HN 1.321 nan 8.290 nan 0.000 0.495 75 W N -0.646 120.724 121.300 0.117 0.000 3.074 75 W HA 0.794 5.372 4.660 -0.137 0.000 0.332 75 W C -1.100 175.521 176.519 0.170 0.000 1.253 75 W CA -1.239 56.165 57.345 0.098 0.000 1.180 75 W CB 0.983 30.464 29.460 0.036 0.000 1.445 75 W HN 0.607 nan 8.180 nan 0.000 0.573 76 T N 1.771 116.515 114.554 0.317 0.000 2.876 76 T HA 0.624 4.890 4.350 -0.140 0.000 0.289 76 T C -1.408 173.390 174.700 0.163 0.000 1.014 76 T CA -0.653 61.543 62.100 0.161 0.000 0.986 76 T CB 1.823 70.720 68.868 0.049 0.000 1.021 76 T HN 0.442 nan 8.240 nan 0.000 0.458 77 V N 2.187 122.085 119.914 -0.026 0.000 2.444 77 V HA 0.711 4.747 4.120 -0.140 0.000 0.294 77 V C 0.082 175.779 176.094 -0.662 0.000 1.022 77 V CA -1.036 61.031 62.300 -0.389 0.000 0.850 77 V CB 1.486 32.846 31.823 -0.772 0.000 0.992 77 V HN 1.117 nan 8.190 nan 0.000 0.426 78 A N 4.119 126.685 122.820 -0.424 0.000 2.320 78 A HA 0.512 4.748 4.320 -0.140 0.000 0.287 78 A C -0.425 176.932 177.584 -0.378 0.000 1.181 78 A CA -0.349 51.485 52.037 -0.338 0.000 0.831 78 A CB 0.117 19.056 19.000 -0.101 0.000 1.102 78 A HN 0.945 nan 8.150 nan 0.000 0.513 79 W N 2.670 123.893 121.300 -0.128 0.000 1.694 79 W HA 0.329 4.905 4.660 -0.140 0.000 0.425 79 W C 0.763 177.314 176.519 0.053 0.000 0.615 79 W CA -0.060 57.117 57.345 -0.279 0.000 2.237 79 W CB 0.131 29.379 29.460 -0.352 0.000 1.478 79 W HN 0.611 nan 8.180 nan 0.000 0.427 80 K N 2.674 123.287 120.400 0.356 0.000 2.397 80 K HA 0.276 4.513 4.320 -0.140 0.000 0.253 80 K C -0.387 176.410 176.600 0.328 0.000 0.932 80 K CA -0.526 55.938 56.287 0.295 0.000 0.795 80 K CB 0.923 33.504 32.500 0.136 0.000 1.159 80 K HN 0.172 nan 8.250 nan 0.000 0.424 81 N N 1.614 120.430 118.700 0.194 0.000 3.343 81 N HA 0.219 4.875 4.740 -0.140 0.000 0.330 81 N C -0.139 175.316 175.510 -0.091 0.000 1.560 81 N CA -0.711 52.345 53.050 0.009 0.000 0.752 81 N CB 0.012 38.405 38.487 -0.156 0.000 1.863 81 N HN 0.375 nan 8.380 nan 0.000 0.636 82 N N -1.354 117.164 118.700 -0.303 0.000 2.550 82 N HA 0.026 4.682 4.740 -0.140 0.000 0.186 82 N C -0.050 175.093 175.510 -0.612 0.000 1.110 82 N CA 0.811 53.544 53.050 -0.527 0.000 0.912 82 N CB -0.260 37.780 38.487 -0.745 0.000 0.968 82 N HN 0.499 nan 8.380 nan 0.000 0.448 83 Y N -0.395 119.896 120.300 -0.016 0.000 2.430 83 Y HA 0.292 4.757 4.550 -0.140 0.000 0.254 83 Y C 0.678 176.586 175.900 0.015 0.000 1.088 83 Y CA -0.427 57.669 58.100 -0.007 0.000 1.267 83 Y CB 0.590 39.036 38.460 -0.024 0.000 1.204 83 Y HN -0.060 nan 8.280 nan 0.000 0.515 84 R N -0.570 120.016 120.500 0.143 0.000 2.712 84 R HA 0.497 4.753 4.340 -0.140 0.000 0.272 84 R C -2.033 174.333 176.300 0.110 0.000 1.032 84 R CA -0.936 55.238 56.100 0.123 0.000 0.874 84 R CB 1.025 31.420 30.300 0.158 0.000 1.256 84 R HN -0.127 nan 8.270 nan 0.000 0.468 85 N N 0.041 118.749 118.700 0.013 0.000 2.599 85 N HA 0.343 4.999 4.740 -0.140 0.000 0.283 85 N C -0.934 174.394 175.510 -0.304 0.000 1.160 85 N CA -0.105 52.876 53.050 -0.116 0.000 0.869 85 N CB 2.217 40.573 38.487 -0.218 0.000 1.448 85 N HN 0.767 nan 8.380 nan 0.000 0.535 86 A N 2.079 124.829 122.820 -0.116 0.000 2.251 86 A HA 0.132 4.368 4.320 -0.140 0.000 0.209 86 A C 0.055 177.613 177.584 -0.043 0.000 1.187 86 A CA 0.143 52.124 52.037 -0.094 0.000 0.823 86 A CB -0.543 18.438 19.000 -0.031 0.000 0.846 86 A HN 0.774 nan 8.150 nan 0.000 0.486 87 H N -0.120 119.003 119.070 0.088 0.000 2.604 87 H HA -0.126 4.345 4.556 -0.141 0.000 0.321 87 H C -0.337 175.024 175.328 0.055 0.000 1.132 87 H CA 0.910 56.993 56.048 0.059 0.000 1.129 87 H CB -2.040 27.741 29.762 0.033 0.000 1.526 87 H HN 0.434 nan 8.280 nan 0.000 0.415 88 S N -1.256 114.547 115.700 0.173 0.000 2.588 88 S HA 0.872 5.258 4.470 -0.140 0.000 0.269 88 S C -0.680 174.029 174.600 0.181 0.000 1.157 88 S CA -0.262 58.036 58.200 0.164 0.000 0.824 88 S CB 2.904 66.204 63.200 0.166 0.000 1.126 88 S HN 0.706 nan 8.310 nan 0.000 0.464 89 A N 1.046 123.933 122.820 0.112 0.000 2.520 89 A HA 0.806 5.043 4.320 -0.140 0.000 0.298 89 A C -0.897 176.645 177.584 -0.071 0.000 1.051 89 A CA -0.620 51.374 52.037 -0.072 0.000 0.690 89 A CB 1.568 20.509 19.000 -0.099 0.000 1.281 89 A HN 0.537 nan 8.150 nan 0.000 0.402 90 T N 2.126 116.535 114.554 -0.241 0.000 2.823 90 T HA 0.673 4.939 4.350 -0.140 0.000 0.279 90 T C 0.087 174.500 174.700 -0.479 0.000 0.998 90 T CA -0.063 61.783 62.100 -0.423 0.000 0.994 90 T CB 1.287 69.671 68.868 -0.806 0.000 0.960 90 T HN 0.997 nan 8.240 nan 0.000 0.448 91 T N 0.465 114.776 114.554 -0.404 0.000 2.797 91 T HA 0.573 4.839 4.350 -0.140 0.000 0.279 91 T C -0.823 173.645 174.700 -0.386 0.000 0.991 91 T CA -0.892 61.041 62.100 -0.279 0.000 0.979 91 T CB 0.987 69.773 68.868 -0.137 0.000 0.943 91 T HN 0.557 nan 8.240 nan 0.000 0.444 92 W N 2.014 122.955 121.300 -0.598 0.000 2.429 92 W HA 0.554 5.133 4.660 -0.134 0.000 0.314 92 W C 0.127 176.313 176.519 -0.554 0.000 1.062 92 W CA -0.891 56.049 57.345 -0.675 0.000 1.211 92 W CB 2.024 30.629 29.460 -1.426 0.000 1.305 92 W HN 0.687 nan 8.180 nan 0.000 0.476 93 S N 2.112 117.769 115.700 -0.071 0.000 2.519 93 S HA 0.872 5.258 4.470 -0.140 0.000 0.309 93 S C -0.092 174.527 174.600 0.031 0.000 1.100 93 S CA -0.078 58.107 58.200 -0.025 0.000 1.059 93 S CB 1.316 64.508 63.200 -0.014 0.000 1.008 93 S HN 0.734 nan 8.310 nan 0.000 0.478 94 G N 2.703 111.545 108.800 0.071 0.000 2.500 94 G HA2 0.571 4.447 3.960 -0.140 0.000 0.299 94 G HA3 0.571 4.447 3.960 -0.140 0.000 0.299 94 G C -2.121 172.859 174.900 0.134 0.000 1.242 94 G CA -0.709 44.457 45.100 0.109 0.000 0.859 94 G HN 0.853 nan 8.290 nan 0.000 0.481 95 Q N -1.275 118.613 119.800 0.146 0.000 2.377 95 Q HA 0.593 4.849 4.340 -0.140 0.000 0.279 95 Q C -1.933 174.171 176.000 0.173 0.000 1.049 95 Q CA -1.053 54.845 55.803 0.159 0.000 0.825 95 Q CB 2.647 31.455 28.738 0.118 0.000 1.401 95 Q HN 0.720 nan 8.270 nan 0.000 0.404 96 Y N 1.677 122.016 120.300 0.065 0.000 2.316 96 Y HA 0.531 4.997 4.550 -0.140 0.000 0.331 96 Y C -1.355 174.592 175.900 0.080 0.000 1.083 96 Y CA -0.470 57.652 58.100 0.037 0.000 1.206 96 Y CB 1.285 39.750 38.460 0.008 0.000 1.195 96 Y HN 0.494 nan 8.280 nan 0.000 0.497 97 V N 7.427 127.004 119.914 -0.562 0.000 2.407 97 V HA 0.554 4.590 4.120 -0.140 0.000 0.291 97 V C 0.598 176.274 176.094 -0.697 0.000 1.018 97 V CA -0.350 61.679 62.300 -0.451 0.000 0.842 97 V CB 0.812 32.542 31.823 -0.154 0.000 0.996 97 V HN 1.072 nan 8.190 nan 0.000 0.426 98 G N 2.497 110.964 108.800 -0.555 0.000 2.509 98 G HA2 0.760 4.636 3.960 -0.140 0.000 0.269 98 G HA3 0.760 4.636 3.960 -0.140 0.000 0.269 98 G C 0.324 175.182 174.900 -0.070 0.000 1.416 98 G CA 0.129 45.064 45.100 -0.276 0.000 1.052 98 G HN 1.620 nan 8.290 nan 0.000 0.542 99 G N -2.455 106.357 108.800 0.020 0.000 2.549 99 G HA2 0.347 4.224 3.960 -0.140 0.000 0.404 99 G HA3 0.347 4.224 3.960 -0.140 0.000 0.404 99 G C 1.074 175.996 174.900 0.036 0.000 1.292 99 G CA 0.623 45.738 45.100 0.026 0.000 0.935 99 G HN 1.713 nan 8.290 nan 0.000 0.512 100 A N -1.009 121.829 122.820 0.030 0.000 1.940 100 A HA 0.150 4.386 4.320 -0.140 0.000 0.219 100 A C 1.253 178.859 177.584 0.037 0.000 1.176 100 A CA 2.484 54.539 52.037 0.030 0.000 0.631 100 A CB -0.239 18.776 19.000 0.024 0.000 0.814 100 A HN 0.676 nan 8.150 nan 0.000 0.446 101 E N 0.109 120.333 120.200 0.041 0.000 2.969 101 E HA 0.516 4.782 4.350 -0.140 0.000 0.213 101 E C -0.338 176.310 176.600 0.081 0.000 1.107 101 E CA -0.063 56.372 56.400 0.058 0.000 1.007 101 E CB 0.202 29.932 29.700 0.050 0.000 1.326 101 E HN 0.450 nan 8.360 nan 0.000 0.432 102 A N 2.301 125.187 122.820 0.109 0.000 2.407 102 A HA 0.548 4.784 4.320 -0.140 0.000 0.248 102 A C 0.098 177.872 177.584 0.317 0.000 1.082 102 A CA -0.173 51.956 52.037 0.153 0.000 0.785 102 A CB 0.357 19.515 19.000 0.262 0.000 1.020 102 A HN 0.311 nan 8.150 nan 0.000 0.489 103 R N -0.033 120.626 120.500 0.265 0.000 2.680 103 R HA 0.648 4.905 4.340 -0.140 0.000 0.269 103 R C -1.520 174.869 176.300 0.148 0.000 1.026 103 R CA -0.524 55.771 56.100 0.325 0.000 0.889 103 R CB 0.949 31.365 30.300 0.193 0.000 1.241 103 R HN 0.522 nan 8.270 nan 0.000 0.463 104 I N 1.921 122.571 120.570 0.135 0.000 2.382 104 I HA 0.373 4.459 4.170 -0.140 0.000 0.285 104 I C -0.673 175.606 176.117 0.270 0.000 1.007 104 I CA -0.804 60.551 61.300 0.093 0.000 1.142 104 I CB 1.463 39.390 38.000 -0.122 0.000 1.289 104 I HN 0.375 nan 8.210 nan 0.000 0.453 105 N N 5.110 123.934 118.700 0.206 0.000 2.425 105 N HA 0.406 5.063 4.740 -0.140 0.000 0.268 105 N C -0.311 175.330 175.510 0.218 0.000 0.991 105 N CA -0.220 52.950 53.050 0.201 0.000 0.931 105 N CB 1.984 40.545 38.487 0.125 0.000 1.130 105 N HN 0.629 nan 8.380 nan 0.000 0.493 106 T N -0.906 113.815 114.554 0.278 0.000 2.916 106 T HA 0.530 4.797 4.350 -0.140 0.000 0.292 106 T C -0.480 174.359 174.700 0.231 0.000 1.055 106 T CA -0.850 61.414 62.100 0.273 0.000 1.009 106 T CB 2.056 71.181 68.868 0.429 0.000 1.118 106 T HN 0.287 nan 8.240 nan 0.000 0.497 107 Q N 0.911 120.790 119.800 0.132 0.000 2.348 107 Q HA 0.621 4.877 4.340 -0.140 0.000 0.271 107 Q C -1.096 174.900 176.000 -0.007 0.000 1.067 107 Q CA -1.031 54.774 55.803 0.002 0.000 0.839 107 Q CB 2.454 31.153 28.738 -0.066 0.000 1.354 107 Q HN 0.853 nan 8.270 nan 0.000 0.447 108 W N 1.320 122.520 121.300 -0.167 0.000 3.083 108 W HA 0.711 5.287 4.660 -0.140 0.000 0.333 108 W C -2.234 174.100 176.519 -0.309 0.000 1.217 108 W CA -1.017 56.095 57.345 -0.388 0.000 1.170 108 W CB 0.710 29.699 29.460 -0.785 0.000 1.437 108 W HN 0.442 nan 8.180 nan 0.000 0.557 109 L N 3.437 124.693 121.223 0.054 0.000 2.376 109 L HA 0.500 4.756 4.340 -0.140 0.000 0.275 109 L C -0.693 176.216 176.870 0.065 0.000 0.987 109 L CA -0.911 53.955 54.840 0.043 0.000 0.828 109 L CB 2.166 44.196 42.059 -0.049 0.000 1.249 109 L HN 0.443 nan 8.230 nan 0.000 0.409 110 L N 3.265 124.583 121.223 0.158 0.000 2.294 110 L HA 0.536 4.792 4.340 -0.140 0.000 0.283 110 L C -0.560 176.321 176.870 0.019 0.000 1.015 110 L CA 0.046 54.911 54.840 0.042 0.000 0.831 110 L CB 1.400 43.467 42.059 0.013 0.000 1.217 110 L HN 0.560 nan 8.230 nan 0.000 0.420 111 T N 2.507 117.060 114.554 -0.002 0.000 2.767 111 T HA 0.384 4.650 4.350 -0.140 0.000 0.284 111 T C -0.123 174.580 174.700 0.006 0.000 0.973 111 T CA -0.391 61.703 62.100 -0.010 0.000 0.996 111 T CB 1.437 70.295 68.868 -0.017 0.000 0.927 111 T HN 0.556 nan 8.240 nan 0.000 0.456 112 S N 1.742 117.436 115.700 -0.010 0.000 2.541 112 S HA 0.596 4.982 4.470 -0.140 0.000 0.283 112 S C 0.870 175.469 174.600 -0.000 0.000 1.196 112 S CA -0.888 57.315 58.200 0.006 0.000 1.062 112 S CB 1.240 64.429 63.200 -0.019 0.000 1.009 112 S HN 0.916 nan 8.310 nan 0.000 0.502 113 G N 2.224 111.040 108.800 0.027 0.000 2.340 113 G HA2 0.415 4.291 3.960 -0.140 0.000 0.245 113 G HA3 0.415 4.291 3.960 -0.140 0.000 0.245 113 G C 0.150 175.036 174.900 -0.024 0.000 1.294 113 G CA -0.126 44.973 45.100 -0.001 0.000 0.896 113 G HN 0.709 nan 8.290 nan 0.000 0.522 114 T N -0.992 113.541 114.554 -0.036 0.000 2.865 114 T HA 0.721 4.987 4.350 -0.140 0.000 0.294 114 T C 0.482 175.163 174.700 -0.031 0.000 1.119 114 T CA -0.170 61.903 62.100 -0.045 0.000 1.007 114 T CB 1.489 70.315 68.868 -0.070 0.000 1.225 114 T HN 0.823 nan 8.240 nan 0.000 0.515 115 T N -0.267 114.273 114.554 -0.023 0.000 2.813 115 T HA 0.280 4.547 4.350 -0.140 0.000 0.297 115 T C 1.079 175.784 174.700 0.008 0.000 1.036 115 T CA -0.517 61.579 62.100 -0.006 0.000 1.044 115 T CB 0.389 69.259 68.868 0.003 0.000 0.993 115 T HN 0.627 nan 8.240 nan 0.000 0.535 116 E N 0.801 121.013 120.200 0.019 0.000 2.153 116 E HA -0.103 4.163 4.350 -0.140 0.000 0.194 116 E C 2.431 179.072 176.600 0.069 0.000 0.988 116 E CA 1.423 57.844 56.400 0.035 0.000 0.811 116 E CB -0.848 28.869 29.700 0.030 0.000 0.746 116 E HN 0.846 nan 8.360 nan 0.000 0.466 117 A N 1.434 124.297 122.820 0.073 0.000 2.019 117 A HA -0.138 4.098 4.320 -0.140 0.000 0.219 117 A C 1.623 179.329 177.584 0.204 0.000 1.164 117 A CA 1.136 53.245 52.037 0.119 0.000 0.644 117 A CB -0.153 18.899 19.000 0.088 0.000 0.805 117 A HN 0.094 nan 8.150 nan 0.000 0.449 118 N N -0.583 118.181 118.700 0.107 0.000 2.230 118 N HA 0.247 4.904 4.740 -0.140 0.000 0.202 118 N C 1.333 176.751 175.510 -0.152 0.000 1.119 118 N CA 0.746 53.790 53.050 -0.010 0.000 0.851 118 N CB 0.237 38.680 38.487 -0.073 0.000 0.990 118 N HN 0.421 nan 8.380 nan 0.000 0.497 119 A N 1.167 123.990 122.820 0.004 0.000 2.015 119 A HA -0.113 4.124 4.320 -0.140 0.000 0.219 119 A C 1.924 179.496 177.584 -0.019 0.000 1.163 119 A CA 0.698 52.725 52.037 -0.017 0.000 0.646 119 A CB -0.875 18.148 19.000 0.039 0.000 0.806 119 A HN 0.615 nan 8.150 nan 0.000 0.448 120 W N 1.432 122.729 121.300 -0.006 0.000 2.364 120 W HA -0.152 4.503 4.660 -0.008 0.000 0.281 120 W C 0.873 177.387 176.519 -0.008 0.000 1.219 120 W CA 1.329 58.669 57.345 -0.008 0.000 1.220 120 W CB -0.552 28.903 29.460 -0.008 0.000 1.127 120 W HN 0.502 nan 8.180 nan 0.000 0.556 121 K N 1.396 121.196 120.400 -1.000 0.000 2.593 121 K HA 0.250 4.486 4.320 -0.140 0.000 0.208 121 K C 1.329 177.653 176.600 -0.460 0.000 1.051 121 K CA 0.609 56.323 56.287 -0.955 0.000 1.111 121 K CB -0.072 31.504 32.500 -1.540 0.000 0.849 121 K HN -0.015 nan 8.250 nan 0.000 0.479 122 S N -0.290 115.242 115.700 -0.279 0.000 2.496 122 S HA -0.008 4.378 4.470 -0.140 0.000 0.224 122 S C 0.436 174.973 174.600 -0.106 0.000 0.996 122 S CA 0.054 58.157 58.200 -0.162 0.000 0.927 122 S CB -0.141 62.999 63.200 -0.100 0.000 0.774 122 S HN 0.215 nan 8.310 nan 0.000 0.524 123 T N 2.430 116.926 114.554 -0.096 0.000 2.881 123 T HA 0.572 4.838 4.350 -0.140 0.000 0.291 123 T C -0.672 174.002 174.700 -0.044 0.000 0.990 123 T CA -0.611 61.458 62.100 -0.051 0.000 0.976 123 T CB 1.502 70.346 68.868 -0.040 0.000 0.970 123 T HN 0.174 nan 8.240 nan 0.000 0.438 124 L N 2.775 123.998 121.223 -0.000 0.000 2.357 124 L HA 0.779 5.035 4.340 -0.140 0.000 0.273 124 L C -0.019 176.819 176.870 -0.053 0.000 1.080 124 L CA -0.946 53.905 54.840 0.017 0.000 0.803 124 L CB 1.409 43.556 42.059 0.145 0.000 1.174 124 L HN 0.336 nan 8.230 nan 0.000 0.443 125 V N 1.442 121.188 119.914 -0.279 0.000 2.769 125 V HA 0.989 5.025 4.120 -0.140 0.000 0.312 125 V C -0.095 175.343 176.094 -1.093 0.000 1.061 125 V CA 0.157 62.102 62.300 -0.592 0.000 0.931 125 V CB 1.817 33.435 31.823 -0.342 0.000 1.010 125 V HN 0.878 nan 8.190 nan 0.000 0.433 126 G N 3.665 111.376 108.800 -1.816 0.000 2.561 126 G HA2 0.644 4.520 3.960 -0.140 0.000 0.310 126 G HA3 0.644 4.520 3.960 -0.140 0.000 0.310 126 G C -1.661 172.476 174.900 -1.272 0.000 1.292 126 G CA -0.204 43.927 45.100 -1.615 0.000 0.811 126 G HN 1.444 nan 8.290 nan 0.000 0.482 127 H N -1.416 117.332 119.070 -0.538 0.000 2.806 127 H HA 0.809 5.280 4.556 -0.141 0.000 0.367 127 H C -1.920 173.568 175.328 0.266 0.000 1.136 127 H CA -0.948 55.034 56.048 -0.109 0.000 1.178 127 H CB 2.737 32.452 29.762 -0.077 0.000 1.718 127 H HN 0.300 nan 8.280 nan 0.000 0.540 128 D N 1.555 122.217 120.400 0.436 0.000 2.780 128 D HA 0.363 4.919 4.640 -0.140 0.000 0.242 128 D C -0.727 175.649 176.300 0.126 0.000 1.135 128 D CA -0.442 53.715 54.000 0.262 0.000 0.859 128 D CB 2.547 43.540 40.800 0.322 0.000 1.530 128 D HN 0.648 nan 8.370 nan 0.000 0.493 129 T N 2.061 116.591 114.554 -0.039 0.000 2.807 129 T HA 0.510 4.776 4.350 -0.140 0.000 0.279 129 T C -0.452 174.170 174.700 -0.130 0.000 0.993 129 T CA -0.432 61.687 62.100 0.032 0.000 0.970 129 T CB 0.461 69.394 68.868 0.108 0.000 0.950 129 T HN 0.064 nan 8.240 nan 0.000 0.441 130 F N 2.128 122.239 119.950 0.268 0.000 2.480 130 F HA 0.649 5.092 4.527 -0.140 0.000 0.329 130 F C 1.086 177.204 175.800 0.530 0.000 1.091 130 F CA -0.712 57.510 58.000 0.371 0.000 0.972 130 F CB 1.981 41.170 39.000 0.316 0.000 1.150 130 F HN 0.551 nan 8.300 nan 0.000 0.467 131 T N -1.767 113.233 114.554 0.743 0.000 2.887 131 T HA 0.415 4.681 4.350 -0.140 0.000 0.292 131 T C 0.296 175.240 174.700 0.407 0.000 1.087 131 T CA -1.005 61.451 62.100 0.593 0.000 1.009 131 T CB 2.106 71.174 68.868 0.334 0.000 1.203 131 T HN 0.584 nan 8.240 nan 0.000 0.518 132 K N -0.079 120.345 120.400 0.039 0.000 2.400 132 K HA 0.265 4.501 4.320 -0.140 0.000 0.194 132 K C 1.000 177.654 176.600 0.090 0.000 1.033 132 K CA 0.374 56.527 56.287 -0.222 0.000 1.021 132 K CB 0.194 32.447 32.500 -0.413 0.000 0.808 132 K HN 0.560 nan 8.250 nan 0.000 0.505 133 V N 0.000 120.000 119.914 0.144 0.000 2.409 133 V HA 0.000 4.036 4.120 -0.140 0.000 0.244 133 V CA 0.000 62.331 62.300 0.052 0.000 1.235 133 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556