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 2xog_1_B DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTXXX XSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.612 176.600 0.019 0.000 0.988 1 K CA 0.000 56.296 56.287 0.016 0.000 0.838 1 K CB 0.000 32.509 32.500 0.016 0.000 1.064 2 E N 2.018 122.230 120.200 0.021 0.000 2.465 2 E HA -0.016 4.328 4.350 -0.011 0.000 0.260 2 E C -0.224 176.396 176.600 0.033 0.000 0.980 2 E CA 0.268 56.684 56.400 0.026 0.000 0.927 2 E CB 0.589 30.304 29.700 0.025 0.000 0.934 2 E HN 0.527 nan 8.360 nan 0.000 0.459 3 T N 1.487 116.063 114.554 0.037 0.000 2.813 3 T HA 0.288 4.631 4.350 -0.011 0.000 0.297 3 T C 1.216 175.950 174.700 0.057 0.000 1.036 3 T CA -0.203 61.922 62.100 0.041 0.000 1.044 3 T CB 1.536 70.427 68.868 0.038 0.000 0.993 3 T HN 0.516 nan 8.240 nan 0.000 0.535 4 A N 1.647 124.502 122.820 0.059 0.000 1.902 4 A HA 0.168 4.481 4.320 -0.011 0.000 0.217 4 A C 2.683 180.336 177.584 0.115 0.000 1.181 4 A CA 1.824 53.910 52.037 0.083 0.000 0.623 4 A CB -1.556 17.482 19.000 0.064 0.000 0.818 4 A HN 1.273 nan 8.150 nan 0.000 0.443 5 A N -0.129 122.738 122.820 0.078 0.000 1.908 5 A HA 0.126 4.439 4.320 -0.011 0.000 0.218 5 A C 2.507 180.181 177.584 0.150 0.000 1.181 5 A CA 2.213 54.303 52.037 0.088 0.000 0.627 5 A CB -1.018 18.002 19.000 0.033 0.000 0.818 5 A HN 1.082 nan 8.150 nan 0.000 0.445 6 A N -0.456 122.427 122.820 0.106 0.000 1.930 6 A HA -0.141 4.172 4.320 -0.011 0.000 0.217 6 A C 2.133 179.775 177.584 0.098 0.000 1.175 6 A CA 1.917 54.010 52.037 0.093 0.000 0.627 6 A CB -0.429 18.607 19.000 0.059 0.000 0.815 6 A HN 0.553 nan 8.150 nan 0.000 0.443 7 K N -1.437 119.025 120.400 0.103 0.000 2.057 7 K HA -0.162 4.151 4.320 -0.011 0.000 0.207 7 K C 1.793 178.451 176.600 0.097 0.000 1.049 7 K CA 1.599 57.933 56.287 0.079 0.000 0.931 7 K CB -0.330 32.221 32.500 0.085 0.000 0.714 7 K HN 0.417 nan 8.250 nan 0.000 0.440 8 F N 2.270 122.260 119.950 0.067 0.000 2.095 8 F HA -0.196 4.325 4.527 -0.010 0.000 0.298 8 F C 1.905 177.762 175.800 0.095 0.000 1.104 8 F CA 1.768 59.852 58.000 0.140 0.000 1.232 8 F CB 0.004 39.086 39.000 0.137 0.000 0.987 8 F HN 0.128 nan 8.300 nan 0.000 0.475 9 E N -0.147 120.185 120.200 0.220 0.000 2.077 9 E HA -0.258 4.085 4.350 -0.011 0.000 0.193 9 E C 2.335 178.928 176.600 -0.011 0.000 0.989 9 E CA 1.147 57.616 56.400 0.114 0.000 0.800 9 E CB -0.309 29.483 29.700 0.153 0.000 0.746 9 E HN 0.425 nan 8.360 nan 0.000 0.452 10 R N 1.018 121.502 120.500 -0.026 0.000 2.066 10 R HA -0.149 4.184 4.340 -0.011 0.000 0.232 10 R C 2.194 178.416 176.300 -0.130 0.000 1.131 10 R CA 1.465 57.536 56.100 -0.049 0.000 0.955 10 R CB 0.083 30.361 30.300 -0.036 0.000 0.851 10 R HN 0.175 nan 8.270 nan 0.000 0.432 11 Q N -1.426 118.174 119.800 -0.334 0.000 2.187 11 Q HA -0.088 4.245 4.340 -0.011 0.000 0.199 11 Q C 1.020 176.408 176.000 -1.020 0.000 0.957 11 Q CA 0.903 56.283 55.803 -0.704 0.000 0.857 11 Q CB 0.385 28.508 28.738 -1.025 0.000 0.929 11 Q HN 0.596 nan 8.270 nan 0.000 0.453 12 H N -2.147 116.602 119.070 -0.535 0.000 3.440 12 H HA 0.252 4.802 4.556 -0.011 0.000 0.259 12 H C 0.071 175.196 175.328 -0.338 0.000 1.120 12 H CA 0.002 55.625 56.048 -0.708 0.000 1.191 12 H CB 0.952 30.026 29.762 -1.146 0.000 1.537 12 H HN 0.078 nan 8.280 nan 0.000 0.547 13 M N 1.558 121.124 119.600 -0.057 0.000 2.129 13 M HA 0.205 4.679 4.480 -0.011 0.000 0.348 13 M C -0.578 175.807 176.300 0.141 0.000 1.116 13 M CA -0.241 55.098 55.300 0.065 0.000 1.022 13 M CB 1.367 34.021 32.600 0.090 0.000 1.599 13 M HN -0.016 nan 8.290 nan 0.000 0.449 14 D N 1.950 122.447 120.400 0.163 0.000 2.621 14 D HA 0.236 4.869 4.640 -0.011 0.000 0.274 14 D C -0.820 175.618 176.300 0.230 0.000 1.215 14 D CA 0.011 54.116 54.000 0.175 0.000 0.810 14 D CB 0.798 41.706 40.800 0.181 0.000 1.248 14 D HN 0.354 nan 8.370 nan 0.000 0.517 15 S N 0.618 116.406 115.700 0.146 0.000 2.549 15 S HA 0.185 4.648 4.470 -0.011 0.000 0.286 15 S C 0.520 175.180 174.600 0.100 0.000 1.314 15 S CA -0.470 57.808 58.200 0.130 0.000 1.062 15 S CB 0.581 63.835 63.200 0.091 0.000 0.865 15 S HN 0.536 nan 8.310 nan 0.000 0.498 16 S N 3.434 119.184 115.700 0.083 0.000 2.593 16 S HA 0.273 4.736 4.470 -0.011 0.000 0.300 16 S C 0.765 175.373 174.600 0.012 0.000 1.267 16 S CA -0.094 58.117 58.200 0.018 0.000 1.065 16 S CB -0.753 62.446 63.200 -0.002 0.000 0.807 16 S HN 1.534 nan 8.310 nan 0.000 0.499 23 S N 0.249 115.979 115.700 0.051 0.000 2.555 23 S HA -0.006 4.457 4.470 -0.011 0.000 0.230 23 S C 0.990 175.644 174.600 0.089 0.000 0.978 23 S CA 1.312 59.552 58.200 0.067 0.000 0.934 23 S CB -0.830 62.400 63.200 0.048 0.000 0.766 23 S HN 0.738 nan 8.310 nan 0.000 0.533 24 N N 0.227 118.976 118.700 0.082 0.000 2.336 24 N HA 0.088 4.821 4.740 -0.011 0.000 0.189 24 N C 0.984 176.536 175.510 0.070 0.000 1.113 24 N CA -0.150 52.941 53.050 0.068 0.000 0.858 24 N CB -0.460 38.049 38.487 0.036 0.000 0.970 24 N HN 0.520 nan 8.380 nan 0.000 0.471 25 Y N 0.331 120.618 120.300 -0.022 0.000 2.081 25 Y HA -0.365 4.179 4.550 -0.011 0.000 0.280 25 Y C 2.129 177.981 175.900 -0.079 0.000 1.163 25 Y CA 1.975 60.038 58.100 -0.062 0.000 1.135 25 Y CB -0.663 37.758 38.460 -0.066 0.000 0.970 25 Y HN 0.159 nan 8.280 nan 0.000 0.498 26 c N 0.888 119.506 118.600 0.029 0.000 2.429 26 c HA -0.189 4.375 4.570 -0.011 0.000 0.277 26 c C 2.519 176.516 174.090 -0.154 0.000 1.262 26 c CA 1.253 57.528 56.329 -0.091 0.000 1.733 26 c CB -1.427 41.133 42.510 0.084 0.000 2.010 26 c HN 0.654 nan 8.230 nan 0.000 0.483 27 N N 0.710 119.426 118.700 0.026 0.000 2.061 27 N HA -0.184 4.549 4.740 -0.011 0.000 0.193 27 N C 1.857 177.344 175.510 -0.038 0.000 1.030 27 N CA 1.308 54.413 53.050 0.091 0.000 0.856 27 N CB -0.700 37.846 38.487 0.099 0.000 1.023 27 N HN 0.630 nan 8.380 nan 0.000 0.424 28 Q N 0.180 119.902 119.800 -0.130 0.000 2.046 28 Q HA -0.044 4.290 4.340 -0.011 0.000 0.200 28 Q C 1.770 177.611 176.000 -0.265 0.000 0.975 28 Q CA 1.009 56.706 55.803 -0.177 0.000 0.836 28 Q CB -0.044 28.578 28.738 -0.193 0.000 0.896 28 Q HN 0.257 nan 8.270 nan 0.000 0.428 29 M N -0.034 119.286 119.600 -0.465 0.000 2.132 29 M HA -0.102 4.371 4.480 -0.011 0.000 0.263 29 M C 2.182 178.310 176.300 -0.285 0.000 1.065 29 M CA 1.074 56.029 55.300 -0.576 0.000 1.122 29 M CB -0.782 31.102 32.600 -1.193 0.000 1.365 29 M HN 0.244 nan 8.290 nan 0.000 0.411 30 M N -0.244 119.224 119.600 -0.221 0.000 2.213 30 M HA -0.189 4.285 4.480 -0.011 0.000 0.263 30 M C 2.033 178.300 176.300 -0.055 0.000 1.062 30 M CA 1.424 56.642 55.300 -0.138 0.000 1.105 30 M CB -1.258 31.104 32.600 -0.396 0.000 1.385 30 M HN 0.280 nan 8.290 nan 0.000 0.417 31 K N 0.595 120.963 120.400 -0.054 0.000 2.007 31 K HA -0.112 4.201 4.320 -0.011 0.000 0.206 31 K C 2.117 178.694 176.600 -0.039 0.000 1.047 31 K CA 1.844 58.119 56.287 -0.020 0.000 0.937 31 K CB 0.000 32.489 32.500 -0.019 0.000 0.718 31 K HN 0.336 nan 8.250 nan 0.000 0.438 32 S N 0.225 115.878 115.700 -0.078 0.000 2.447 32 S HA -0.019 4.445 4.470 -0.011 0.000 0.233 32 S C 1.521 176.086 174.600 -0.058 0.000 1.006 32 S CA 0.414 58.569 58.200 -0.075 0.000 0.957 32 S CB -0.081 63.053 63.200 -0.111 0.000 0.773 32 S HN 0.226 nan 8.310 nan 0.000 0.507 33 R N 1.500 121.970 120.500 -0.050 0.000 2.359 33 R HA 0.269 4.603 4.340 -0.011 0.000 0.231 33 R C -0.174 176.114 176.300 -0.021 0.000 0.913 33 R CA 0.011 56.098 56.100 -0.022 0.000 1.075 33 R CB -1.017 29.302 30.300 0.033 0.000 1.087 33 R HN 0.430 nan 8.270 nan 0.000 0.515 34 N N 0.468 119.160 118.700 -0.014 0.000 2.780 34 N HA -0.169 4.564 4.740 -0.011 0.000 0.248 34 N C 0.131 175.642 175.510 0.003 0.000 1.102 34 N CA 0.590 53.640 53.050 -0.000 0.000 0.697 34 N CB -1.622 36.863 38.487 -0.003 0.000 1.028 34 N HN 0.295 nan 8.380 nan 0.000 0.554 35 L N -0.405 120.820 121.223 0.003 0.000 2.667 35 L HA 0.162 4.495 4.340 -0.011 0.000 0.232 35 L C 1.448 178.361 176.870 0.072 0.000 1.138 35 L CA 0.936 55.779 54.840 0.005 0.000 0.921 35 L CB 0.167 42.197 42.059 -0.048 0.000 1.180 35 L HN 0.296 nan 8.230 nan 0.000 0.487 36 T N -5.942 108.674 114.554 0.103 0.000 3.170 36 T HA 0.097 4.440 4.350 -0.011 0.000 0.288 36 T C 1.430 176.266 174.700 0.227 0.000 0.992 36 T CA -0.424 61.787 62.100 0.185 0.000 0.909 36 T CB 0.396 69.384 68.868 0.200 0.000 1.133 36 T HN -0.096 nan 8.240 nan 0.000 0.530 37 K N 1.911 122.398 120.400 0.146 0.000 1.973 37 K HA -0.083 4.231 4.320 -0.011 0.000 0.210 37 K C 1.006 177.730 176.600 0.206 0.000 1.045 37 K CA 1.865 58.241 56.287 0.148 0.000 0.937 37 K CB -0.218 32.325 32.500 0.072 0.000 0.721 37 K HN 0.334 nan 8.250 nan 0.000 0.438 38 D N -0.062 120.365 120.400 0.045 0.000 2.324 38 D HA 0.004 4.638 4.640 -0.011 0.000 0.212 38 D C 0.601 176.540 176.300 -0.601 0.000 0.984 38 D CA 0.382 54.301 54.000 -0.135 0.000 0.885 38 D CB 0.617 41.357 40.800 -0.101 0.000 0.996 38 D HN 0.334 nan 8.370 nan 0.000 0.505 39 R N -0.818 119.459 120.500 -0.371 0.000 2.734 39 R HA 0.510 4.844 4.340 -0.011 0.000 0.271 39 R C -1.189 175.102 176.300 -0.015 0.000 1.021 39 R CA -0.747 55.108 56.100 -0.410 0.000 0.893 39 R CB 0.620 30.758 30.300 -0.270 0.000 1.244 39 R HN -0.186 nan 8.270 nan 0.000 0.464 40 c N 1.684 120.335 118.600 0.085 0.000 2.566 40 c HA 0.249 4.813 4.570 -0.011 0.000 0.393 40 c C 0.570 174.739 174.090 0.131 0.000 1.309 40 c CA -0.423 56.006 56.329 0.166 0.000 1.801 40 c CB -0.301 42.272 42.510 0.104 0.000 2.493 40 c HN 0.682 nan 8.230 nan 0.000 0.575 41 K N 4.531 125.034 120.400 0.173 0.000 2.378 41 K HA 0.098 4.412 4.320 -0.011 0.000 0.288 41 K C -1.585 175.144 176.600 0.216 0.000 1.057 41 K CA -0.846 55.516 56.287 0.125 0.000 0.971 41 K CB 0.782 33.314 32.500 0.054 0.000 0.975 41 K HN 0.374 nan 8.250 nan 0.000 0.475 42 P HA -0.101 nan 4.420 nan 0.000 0.216 42 P C -0.488 176.927 177.300 0.192 0.000 1.153 42 P CA 0.557 63.744 63.100 0.145 0.000 0.844 42 P CB 0.339 32.081 31.700 0.070 0.000 0.787 43 V N -0.405 119.579 119.914 0.116 0.000 2.577 43 V HA 0.508 4.622 4.120 -0.011 0.000 0.303 43 V C -0.688 175.395 176.094 -0.017 0.000 1.042 43 V CA -0.551 61.791 62.300 0.071 0.000 0.872 43 V CB 1.722 33.578 31.823 0.056 0.000 0.998 43 V HN -0.043 nan 8.190 nan 0.000 0.423 44 N N 1.546 120.188 118.700 -0.097 0.000 2.367 44 N HA 0.615 5.348 4.740 -0.011 0.000 0.278 44 N C -1.209 174.076 175.510 -0.375 0.000 1.117 44 N CA -0.283 52.602 53.050 -0.276 0.000 0.867 44 N CB 2.470 40.702 38.487 -0.425 0.000 1.649 44 N HN 0.611 nan 8.380 nan 0.000 0.479 45 T N 2.323 116.546 114.554 -0.551 0.000 2.807 45 T HA 0.526 4.869 4.350 -0.011 0.000 0.279 45 T C -1.010 173.227 174.700 -0.771 0.000 0.993 45 T CA -0.191 61.540 62.100 -0.615 0.000 0.970 45 T CB 0.217 68.566 68.868 -0.866 0.000 0.950 45 T HN 0.240 nan 8.240 nan 0.000 0.441 46 F N 1.616 121.390 119.950 -0.293 0.000 2.450 46 F HA 0.608 5.128 4.527 -0.012 0.000 0.332 46 F C 0.084 175.584 175.800 -0.500 0.000 1.093 46 F CA -0.995 56.822 58.000 -0.305 0.000 1.003 46 F CB 1.420 40.364 39.000 -0.093 0.000 1.151 46 F HN 0.175 nan 8.300 nan 0.000 0.474 47 V N 3.331 123.101 119.914 -0.241 0.000 2.459 47 V HA 0.251 4.364 4.120 -0.011 0.000 0.295 47 V C 0.181 176.132 176.094 -0.238 0.000 1.029 47 V CA -0.657 61.491 62.300 -0.254 0.000 0.874 47 V CB 1.380 33.198 31.823 -0.009 0.000 0.985 47 V HN 0.769 nan 8.190 nan 0.000 0.438 48 H N 0.960 120.072 119.070 0.070 0.000 2.586 48 H HA 0.288 4.837 4.556 -0.012 0.000 0.273 48 H C 0.615 175.968 175.328 0.041 0.000 0.997 48 H CA -0.224 55.849 56.048 0.043 0.000 1.177 48 H CB 0.658 30.419 29.762 -0.002 0.000 1.471 48 H HN 0.582 nan 8.280 nan 0.000 0.538 49 E N 1.608 121.883 120.200 0.125 0.000 2.391 49 E HA 0.053 4.397 4.350 -0.011 0.000 0.255 49 E C 0.725 177.381 176.600 0.092 0.000 1.187 49 E CA -0.150 56.307 56.400 0.096 0.000 0.941 49 E CB 0.811 30.558 29.700 0.078 0.000 1.010 49 E HN 0.246 nan 8.360 nan 0.000 0.458 50 S N 0.276 116.020 115.700 0.074 0.000 2.573 50 S HA -0.042 4.421 4.470 -0.011 0.000 0.277 50 S C 1.186 175.832 174.600 0.077 0.000 1.346 50 S CA -0.605 57.636 58.200 0.068 0.000 1.034 50 S CB 0.533 63.764 63.200 0.052 0.000 0.879 50 S HN 0.496 nan 8.310 nan 0.000 0.528 51 L N 2.817 124.087 121.223 0.078 0.000 2.043 51 L HA -0.037 4.297 4.340 -0.011 0.000 0.212 51 L C 2.608 179.514 176.870 0.061 0.000 1.075 51 L CA 2.482 57.374 54.840 0.087 0.000 0.752 51 L CB -1.601 40.507 42.059 0.082 0.000 0.891 51 L HN 0.969 nan 8.230 nan 0.000 0.432 52 A N -0.934 121.913 122.820 0.045 0.000 1.908 52 A HA -0.243 4.070 4.320 -0.011 0.000 0.218 52 A C 2.025 179.624 177.584 0.025 0.000 1.181 52 A CA 1.974 54.029 52.037 0.029 0.000 0.627 52 A CB -0.888 18.128 19.000 0.027 0.000 0.818 52 A HN 0.521 nan 8.150 nan 0.000 0.445 53 D N -0.525 119.897 120.400 0.036 0.000 2.144 53 D HA -0.085 4.548 4.640 -0.011 0.000 0.199 53 D C 2.033 178.351 176.300 0.030 0.000 0.984 53 D CA 1.330 55.351 54.000 0.035 0.000 0.834 53 D CB -0.265 40.562 40.800 0.046 0.000 0.955 53 D HN 0.220 nan 8.370 nan 0.000 0.465 54 V N 0.571 120.515 119.914 0.051 0.000 2.379 54 V HA -0.212 3.901 4.120 -0.011 0.000 0.245 54 V C 2.361 178.447 176.094 -0.014 0.000 1.044 54 V CA 1.433 63.769 62.300 0.060 0.000 1.036 54 V CB -0.500 31.416 31.823 0.155 0.000 0.664 54 V HN 0.191 nan 8.190 nan 0.000 0.453 55 Q N 0.030 119.817 119.800 -0.023 0.000 2.170 55 Q HA -0.160 4.174 4.340 -0.011 0.000 0.203 55 Q C 2.347 178.288 176.000 -0.099 0.000 0.976 55 Q CA 1.610 57.365 55.803 -0.081 0.000 0.858 55 Q CB -0.416 28.293 28.738 -0.048 0.000 0.907 55 Q HN 0.674 nan 8.270 nan 0.000 0.433 56 A N 0.377 123.160 122.820 -0.061 0.000 2.070 56 A HA -0.117 4.196 4.320 -0.011 0.000 0.220 56 A C 2.230 179.741 177.584 -0.122 0.000 1.159 56 A CA 0.968 52.965 52.037 -0.067 0.000 0.656 56 A CB -0.476 18.509 19.000 -0.025 0.000 0.800 56 A HN 0.220 nan 8.150 nan 0.000 0.453 57 V N -0.870 118.965 119.914 -0.132 0.000 2.568 57 V HA -0.325 3.788 4.120 -0.011 0.000 0.253 57 V C 2.339 178.268 176.094 -0.275 0.000 1.072 57 V CA 1.849 64.046 62.300 -0.171 0.000 1.084 57 V CB -1.242 30.516 31.823 -0.108 0.000 0.676 57 V HN 0.717 nan 8.190 nan 0.000 0.469 58 c N 0.777 119.162 118.600 -0.359 0.000 2.449 58 c HA -0.031 4.533 4.570 -0.011 0.000 0.283 58 c C 2.439 176.100 174.090 -0.714 0.000 1.453 58 c CA 1.072 57.002 56.329 -0.665 0.000 1.779 58 c CB -1.522 40.694 42.510 -0.490 0.000 1.779 58 c HN 0.734 nan 8.230 nan 0.000 0.546 59 S N -1.397 114.081 115.700 -0.369 0.000 2.602 59 S HA 0.237 4.700 4.470 -0.011 0.000 0.240 59 S C 0.375 174.891 174.600 -0.140 0.000 0.992 59 S CA -0.392 57.684 58.200 -0.208 0.000 0.971 59 S CB 0.003 63.149 63.200 -0.091 0.000 0.855 59 S HN 0.707 nan 8.310 nan 0.000 0.481 60 Q N 1.344 121.001 119.800 -0.238 0.000 3.078 60 Q HA 0.395 4.728 4.340 -0.011 0.000 0.209 60 Q C -0.312 175.589 176.000 -0.165 0.000 1.169 60 Q CA -0.797 54.695 55.803 -0.519 0.000 0.335 60 Q CB 0.259 28.401 28.738 -0.995 0.000 5.772 60 Q HN 0.195 nan 8.270 nan 0.000 0.311 61 K N 2.689 122.944 120.400 -0.242 0.000 2.292 61 K HA 0.077 4.391 4.320 -0.011 0.000 0.290 61 K C -0.682 175.931 176.600 0.022 0.000 1.083 61 K CA 0.026 56.344 56.287 0.052 0.000 0.918 61 K CB -0.047 32.508 32.500 0.093 0.000 1.089 61 K HN 0.399 nan 8.250 nan 0.000 0.473 62 N N 3.594 122.280 118.700 -0.023 0.000 2.468 62 N HA 0.042 4.775 4.740 -0.011 0.000 0.265 62 N C -0.642 174.712 175.510 -0.259 0.000 1.199 62 N CA -0.160 52.662 53.050 -0.380 0.000 0.928 62 N CB 0.652 38.978 38.487 -0.269 0.000 1.059 62 N HN 0.313 nan 8.380 nan 0.000 0.467 63 V N 0.320 120.038 119.914 -0.327 0.000 3.114 63 V HA 0.780 4.893 4.120 -0.011 0.000 0.308 63 V C -0.167 175.813 176.094 -0.190 0.000 1.168 63 V CA -1.225 60.959 62.300 -0.193 0.000 1.015 63 V CB 1.004 32.743 31.823 -0.139 0.000 1.050 63 V HN 0.698 nan 8.190 nan 0.000 0.433 64 A N 1.111 123.857 122.820 -0.123 0.000 2.445 64 A HA 0.568 4.882 4.320 -0.011 0.000 0.242 64 A C 0.476 178.007 177.584 -0.088 0.000 1.075 64 A CA -0.002 51.976 52.037 -0.099 0.000 0.777 64 A CB -0.153 18.806 19.000 -0.068 0.000 1.013 64 A HN 1.241 nan 8.150 nan 0.000 0.493 65 c N 1.267 119.822 118.600 -0.075 0.000 2.500 65 c HA 0.249 4.812 4.570 -0.011 0.000 0.367 65 c C 2.089 176.158 174.090 -0.035 0.000 1.283 65 c CA -0.526 55.773 56.329 -0.051 0.000 2.456 65 c CB 0.461 42.942 42.510 -0.047 0.000 2.457 65 c HN 1.068 nan 8.230 nan 0.000 0.632 66 K N 1.399 121.791 120.400 -0.014 0.000 2.103 66 K HA -0.174 4.140 4.320 -0.011 0.000 0.207 66 K C 1.621 178.210 176.600 -0.018 0.000 1.048 66 K CA 2.013 58.297 56.287 -0.006 0.000 0.930 66 K CB -0.148 32.365 32.500 0.023 0.000 0.716 66 K HN 0.784 nan 8.250 nan 0.000 0.444 67 N N -0.715 117.964 118.700 -0.034 0.000 2.521 67 N HA -0.031 4.703 4.740 -0.011 0.000 0.188 67 N C 1.009 176.496 175.510 -0.037 0.000 1.146 67 N CA 1.219 54.244 53.050 -0.042 0.000 0.893 67 N CB 0.508 38.953 38.487 -0.068 0.000 0.975 67 N HN 0.265 nan 8.380 nan 0.000 0.451 68 G N -0.881 107.897 108.800 -0.037 0.000 2.213 68 G HA2 -0.281 3.672 3.960 -0.011 0.000 0.226 68 G HA3 -0.281 3.672 3.960 -0.011 0.000 0.226 68 G C -0.185 174.692 174.900 -0.038 0.000 0.992 68 G CA 0.062 45.142 45.100 -0.034 0.000 0.632 68 G HN 0.490 nan 8.290 nan 0.000 0.511 69 Q N 0.544 120.319 119.800 -0.042 0.000 2.474 69 Q HA 0.439 4.772 4.340 -0.011 0.000 0.256 69 Q C 1.213 177.182 176.000 -0.052 0.000 1.048 69 Q CA 0.995 56.774 55.803 -0.039 0.000 0.922 69 Q CB 0.460 29.176 28.738 -0.038 0.000 1.288 69 Q HN 0.495 nan 8.270 nan 0.000 0.484 70 T N -2.259 112.265 114.554 -0.049 0.000 3.248 70 T HA 0.091 4.435 4.350 -0.011 0.000 0.271 70 T C 0.274 174.911 174.700 -0.105 0.000 1.005 70 T CA -0.577 61.473 62.100 -0.083 0.000 0.902 70 T CB -0.221 68.606 68.868 -0.069 0.000 1.102 70 T HN 0.622 nan 8.240 nan 0.000 0.548 71 N N 0.277 118.941 118.700 -0.059 0.000 2.320 71 N HA 0.134 4.868 4.740 -0.011 0.000 0.237 71 N C -0.351 175.130 175.510 -0.048 0.000 1.129 71 N CA -0.424 52.636 53.050 0.018 0.000 0.854 71 N CB -0.555 38.010 38.487 0.131 0.000 1.083 71 N HN 0.296 nan 8.380 nan 0.000 0.504 72 c N 0.656 119.113 118.600 -0.238 0.000 2.364 72 c HA 0.569 5.132 4.570 -0.011 0.000 0.356 72 c C -0.651 173.139 174.090 -0.501 0.000 1.201 72 c CA -0.315 55.890 56.329 -0.208 0.000 2.227 72 c CB -0.370 42.058 42.510 -0.136 0.000 2.387 72 c HN 0.406 nan 8.230 nan 0.000 0.546 73 Y N 0.824 121.059 120.300 -0.108 0.000 2.433 73 Y HA 0.416 4.959 4.550 -0.011 0.000 0.337 73 Y C -0.029 175.785 175.900 -0.144 0.000 1.026 73 Y CA -0.419 57.609 58.100 -0.120 0.000 1.037 73 Y CB 1.085 39.467 38.460 -0.130 0.000 1.245 73 Y HN 0.586 nan 8.280 nan 0.000 0.443 74 Q N 2.350 122.140 119.800 -0.016 0.000 2.241 74 Q HA 0.435 4.769 4.340 -0.011 0.000 0.254 74 Q C -0.415 175.549 176.000 -0.060 0.000 0.917 74 Q CA -0.733 55.043 55.803 -0.045 0.000 0.919 74 Q CB 1.369 30.072 28.738 -0.059 0.000 1.237 74 Q HN 0.832 nan 8.270 nan 0.000 0.434 75 S N 3.247 118.944 115.700 -0.004 0.000 2.549 75 S HA 0.028 4.491 4.470 -0.011 0.000 0.286 75 S C 0.522 175.225 174.600 0.172 0.000 1.314 75 S CA -0.333 57.879 58.200 0.020 0.000 1.062 75 S CB 0.298 63.546 63.200 0.079 0.000 0.865 75 S HN 0.630 nan 8.310 nan 0.000 0.498 76 Y N 2.372 122.756 120.300 0.140 0.000 2.242 76 Y HA 0.055 4.599 4.550 -0.011 0.000 0.291 76 Y C 1.635 177.685 175.900 0.249 0.000 1.137 76 Y CA 0.271 58.454 58.100 0.139 0.000 1.181 76 Y CB -0.729 37.782 38.460 0.084 0.000 0.989 76 Y HN 0.585 nan 8.280 nan 0.000 0.527 77 S N -0.449 115.453 115.700 0.338 0.000 2.651 77 S HA 0.352 4.815 4.470 -0.011 0.000 0.291 77 S C 0.202 174.772 174.600 -0.050 0.000 1.141 77 S CA -0.751 57.548 58.200 0.165 0.000 1.027 77 S CB 1.315 64.578 63.200 0.105 0.000 1.043 77 S HN 0.305 nan 8.310 nan 0.000 0.530 78 T N 0.382 114.751 114.554 -0.308 0.000 2.898 78 T HA 0.525 4.868 4.350 -0.011 0.000 0.301 78 T C -0.186 174.442 174.700 -0.119 0.000 1.049 78 T CA -0.346 61.526 62.100 -0.381 0.000 1.095 78 T CB -0.037 68.630 68.868 -0.334 0.000 0.976 78 T HN 0.478 nan 8.240 nan 0.000 0.539 79 M N 1.851 121.410 119.600 -0.068 0.000 2.530 79 M HA 0.355 4.828 4.480 -0.011 0.000 0.307 79 M C 0.182 176.495 176.300 0.021 0.000 1.161 79 M CA -0.889 54.413 55.300 0.003 0.000 0.903 79 M CB 2.586 35.209 32.600 0.039 0.000 1.711 79 M HN 0.780 nan 8.290 nan 0.000 0.451 80 S N 3.655 119.385 115.700 0.049 0.000 2.481 80 S HA 0.491 4.954 4.470 -0.011 0.000 0.282 80 S C -0.587 174.066 174.600 0.089 0.000 1.243 80 S CA -0.476 57.778 58.200 0.090 0.000 1.078 80 S CB -0.421 62.854 63.200 0.125 0.000 0.916 80 S HN 0.551 nan 8.310 nan 0.000 0.495 81 I N 1.806 122.418 120.570 0.071 0.000 3.074 81 I HA 0.719 4.882 4.170 -0.011 0.000 0.310 81 I C -0.867 175.275 176.117 0.042 0.000 1.153 81 I CA -0.819 60.450 61.300 -0.053 0.000 0.993 81 I CB 2.468 40.454 38.000 -0.024 0.000 1.237 81 I HN 0.326 nan 8.210 nan 0.000 0.443 82 T N 1.675 116.236 114.554 0.013 0.000 2.840 82 T HA 0.350 4.693 4.350 -0.011 0.000 0.287 82 T C -1.135 173.625 174.700 0.101 0.000 0.991 82 T CA -0.396 61.779 62.100 0.125 0.000 0.964 82 T CB 1.081 70.078 68.868 0.215 0.000 0.954 82 T HN 0.503 nan 8.240 nan 0.000 0.438 83 D N 2.056 122.501 120.400 0.075 0.000 2.249 83 D HA 0.330 4.963 4.640 -0.011 0.000 0.246 83 D C -0.386 175.975 176.300 0.102 0.000 1.114 83 D CA -0.156 53.875 54.000 0.051 0.000 0.854 83 D CB 1.080 41.907 40.800 0.047 0.000 1.132 83 D HN 0.490 nan 8.370 nan 0.000 0.461 84 c N 3.234 121.881 118.600 0.078 0.000 2.298 84 c HA 0.558 5.121 4.570 -0.011 0.000 0.323 84 c C 0.539 174.719 174.090 0.149 0.000 1.284 84 c CA -0.808 55.585 56.329 0.108 0.000 1.577 84 c CB 0.316 42.821 42.510 -0.009 0.000 2.249 84 c HN 0.503 nan 8.230 nan 0.000 0.497 85 R N 2.021 122.669 120.500 0.247 0.000 2.575 85 R HA 0.314 4.647 4.340 -0.011 0.000 0.293 85 R C -0.461 175.996 176.300 0.262 0.000 0.983 85 R CA -0.349 55.892 56.100 0.236 0.000 0.887 85 R CB 1.151 31.527 30.300 0.126 0.000 1.184 85 R HN 0.864 nan 8.270 nan 0.000 0.445 86 E N 1.826 122.126 120.200 0.167 0.000 2.413 86 E HA -0.023 4.320 4.350 -0.011 0.000 0.263 86 E C -0.206 176.349 176.600 -0.075 0.000 1.015 86 E CA 0.315 56.621 56.400 -0.157 0.000 0.916 86 E CB 0.790 30.366 29.700 -0.207 0.000 0.947 86 E HN 0.631 nan 8.360 nan 0.000 0.440 87 T N 0.492 114.977 114.554 -0.115 0.000 2.813 87 T HA 0.182 4.525 4.350 -0.011 0.000 0.297 87 T C 1.273 175.943 174.700 -0.049 0.000 1.036 87 T CA -0.329 61.740 62.100 -0.051 0.000 1.044 87 T CB 1.430 70.271 68.868 -0.045 0.000 0.993 87 T HN 0.497 nan 8.240 nan 0.000 0.535 88 G N 0.104 108.890 108.800 -0.024 0.000 2.509 88 G HA2 -0.058 3.896 3.960 -0.011 0.000 0.218 88 G HA3 -0.058 3.896 3.960 -0.011 0.000 0.218 88 G C 1.307 176.193 174.900 -0.023 0.000 1.124 88 G CA 0.583 45.672 45.100 -0.018 0.000 0.776 88 G HN 1.001 nan 8.290 nan 0.000 0.547 89 S N -0.968 114.714 115.700 -0.030 0.000 2.593 89 S HA 0.385 4.848 4.470 -0.011 0.000 0.236 89 S C 0.726 175.301 174.600 -0.042 0.000 0.991 89 S CA 0.056 58.239 58.200 -0.028 0.000 0.963 89 S CB 0.450 63.637 63.200 -0.021 0.000 0.865 89 S HN 0.147 nan 8.310 nan 0.000 0.488 90 S N 1.959 117.620 115.700 -0.066 0.000 2.548 90 S HA 0.459 4.922 4.470 -0.011 0.000 0.277 90 S C -0.515 174.052 174.600 -0.055 0.000 1.315 90 S CA -0.365 57.780 58.200 -0.091 0.000 1.050 90 S CB 0.550 63.640 63.200 -0.184 0.000 0.918 90 S HN 0.525 nan 8.310 nan 0.000 0.497 91 K N 3.882 124.260 120.400 -0.036 0.000 2.581 91 K HA 0.155 4.468 4.320 -0.011 0.000 0.249 91 K C -1.558 175.064 176.600 0.037 0.000 0.966 91 K CA -0.706 55.588 56.287 0.011 0.000 0.811 91 K CB 1.082 33.586 32.500 0.006 0.000 1.223 91 K HN 0.762 nan 8.250 nan 0.000 0.438 92 Y N 5.838 126.116 120.300 -0.036 0.000 2.712 92 Y HA 0.021 4.569 4.550 -0.003 0.000 0.333 92 Y C -1.454 174.437 175.900 -0.015 0.000 1.225 92 Y CA -0.494 57.594 58.100 -0.021 0.000 1.499 92 Y CB 0.862 39.315 38.460 -0.012 0.000 1.288 92 Y HN 0.515 nan 8.280 nan 0.000 0.575 93 P HA 0.059 nan 4.420 nan 0.000 0.257 93 P C -1.077 175.997 177.300 -0.377 0.000 1.281 93 P CA 0.426 62.909 63.100 -1.029 0.000 0.826 93 P CB 0.032 31.187 31.700 -0.908 0.000 1.237 94 N N 0.165 118.749 118.700 -0.193 0.000 3.083 94 N HA 0.131 4.864 4.740 -0.011 0.000 0.260 94 N C -0.552 174.919 175.510 -0.065 0.000 1.163 94 N CA -0.211 52.778 53.050 -0.102 0.000 1.060 94 N CB -0.465 37.975 38.487 -0.079 0.000 1.345 94 N HN 0.059 nan 8.380 nan 0.000 0.515 95 c N 1.579 120.159 118.600 -0.033 0.000 2.627 95 c HA 0.599 5.163 4.570 -0.011 0.000 0.404 95 c C 1.021 175.041 174.090 -0.116 0.000 1.340 95 c CA -0.891 55.399 56.329 -0.064 0.000 1.758 95 c CB -1.576 40.990 42.510 0.092 0.000 2.501 95 c HN 0.627 nan 8.230 nan 0.000 0.588 96 A N 3.916 126.560 122.820 -0.293 0.000 2.355 96 A HA 0.845 5.158 4.320 -0.011 0.000 0.317 96 A C -1.277 176.068 177.584 -0.397 0.000 1.094 96 A CA -0.363 51.555 52.037 -0.198 0.000 0.764 96 A CB 0.687 19.626 19.000 -0.101 0.000 1.230 96 A HN 0.807 nan 8.150 nan 0.000 0.448 97 Y N 0.709 121.027 120.300 0.030 0.000 2.512 97 Y HA 0.469 5.012 4.550 -0.011 0.000 0.348 97 Y C 0.193 176.122 175.900 0.048 0.000 0.990 97 Y CA -0.693 57.433 58.100 0.043 0.000 1.033 97 Y CB 2.287 40.780 38.460 0.055 0.000 1.259 97 Y HN 0.607 nan 8.280 nan 0.000 0.461 98 K N 1.349 121.873 120.400 0.207 0.000 2.172 98 K HA 0.467 4.780 4.320 -0.011 0.000 0.276 98 K C -0.762 175.940 176.600 0.169 0.000 1.013 98 K CA -0.505 55.871 56.287 0.148 0.000 0.913 98 K CB 1.032 33.591 32.500 0.099 0.000 1.055 98 K HN 0.541 nan 8.250 nan 0.000 0.461 99 T N 2.198 116.839 114.554 0.145 0.000 2.767 99 T HA 0.263 4.606 4.350 -0.011 0.000 0.284 99 T C -0.514 174.243 174.700 0.096 0.000 0.973 99 T CA -0.440 61.749 62.100 0.149 0.000 0.996 99 T CB 1.005 69.973 68.868 0.167 0.000 0.927 99 T HN 0.424 nan 8.240 nan 0.000 0.456 100 T N 4.430 119.037 114.554 0.089 0.000 2.890 100 T HA 0.310 4.653 4.350 -0.011 0.000 0.295 100 T C -0.203 174.525 174.700 0.046 0.000 0.993 100 T CA -0.793 61.341 62.100 0.057 0.000 0.979 100 T CB 1.250 70.152 68.868 0.057 0.000 0.967 100 T HN 0.489 nan 8.240 nan 0.000 0.441 101 Q N 1.575 121.387 119.800 0.020 0.000 2.327 101 Q HA 0.703 5.037 4.340 -0.011 0.000 0.254 101 Q C -0.288 175.727 176.000 0.024 0.000 0.952 101 Q CA -0.556 55.255 55.803 0.013 0.000 0.884 101 Q CB 1.329 30.053 28.738 -0.025 0.000 1.224 101 Q HN 0.816 nan 8.270 nan 0.000 0.422 102 A N 2.737 125.578 122.820 0.035 0.000 2.602 102 A HA 0.567 4.880 4.320 -0.011 0.000 0.290 102 A C -1.405 176.197 177.584 0.030 0.000 1.114 102 A CA -0.881 51.174 52.037 0.031 0.000 0.683 102 A CB 1.605 20.628 19.000 0.038 0.000 1.281 102 A HN 0.746 nan 8.150 nan 0.000 0.416 103 N N 1.338 120.047 118.700 0.016 0.000 2.573 103 N HA 0.393 5.126 4.740 -0.011 0.000 0.262 103 N C -1.418 174.075 175.510 -0.028 0.000 1.029 103 N CA -0.239 52.809 53.050 -0.004 0.000 0.882 103 N CB 1.556 40.035 38.487 -0.013 0.000 1.204 103 N HN 0.558 nan 8.380 nan 0.000 0.519 104 K N 0.622 121.004 120.400 -0.030 0.000 2.509 104 K HA 0.375 4.689 4.320 -0.011 0.000 0.266 104 K C -0.683 175.872 176.600 -0.075 0.000 0.987 104 K CA -0.780 55.484 56.287 -0.039 0.000 0.868 104 K CB 2.205 34.736 32.500 0.052 0.000 1.421 104 K HN 0.391 nan 8.250 nan 0.000 0.444 105 H N 1.703 120.798 119.070 0.042 0.000 2.815 105 H HA 0.156 4.705 4.556 -0.011 0.000 0.350 105 H C 0.234 175.565 175.328 0.006 0.000 1.080 105 H CA 0.256 56.321 56.048 0.028 0.000 1.433 105 H CB 0.521 30.297 29.762 0.022 0.000 1.432 105 H HN 0.471 nan 8.280 nan 0.000 0.592 106 I N 0.230 120.856 120.570 0.092 0.000 2.525 106 I HA 0.507 4.670 4.170 -0.011 0.000 0.301 106 I C -0.501 175.522 176.117 -0.157 0.000 0.992 106 I CA -0.914 60.352 61.300 -0.056 0.000 1.162 106 I CB 1.558 39.571 38.000 0.021 0.000 1.332 106 I HN 0.317 nan 8.210 nan 0.000 0.458 107 I N 6.238 126.589 120.570 -0.364 0.000 2.418 107 I HA 0.490 4.653 4.170 -0.011 0.000 0.287 107 I C -0.435 175.443 176.117 -0.399 0.000 1.008 107 I CA -0.926 60.201 61.300 -0.289 0.000 1.104 107 I CB 1.891 39.762 38.000 -0.215 0.000 1.264 107 I HN 0.563 nan 8.210 nan 0.000 0.438 108 V N 2.717 122.498 119.914 -0.222 0.000 2.914 108 V HA 0.917 5.030 4.120 -0.011 0.000 0.314 108 V C -0.054 175.998 176.094 -0.070 0.000 1.084 108 V CA -0.757 61.435 62.300 -0.179 0.000 0.963 108 V CB 1.713 33.416 31.823 -0.199 0.000 1.025 108 V HN 0.738 nan 8.190 nan 0.000 0.432 109 A N 2.170 124.975 122.820 -0.024 0.000 2.309 109 A HA 0.735 5.049 4.320 -0.011 0.000 0.298 109 A C -0.050 177.461 177.584 -0.121 0.000 1.165 109 A CA -0.296 51.737 52.037 -0.006 0.000 0.821 109 A CB 0.337 19.365 19.000 0.048 0.000 1.102 109 A HN 1.163 nan 8.150 nan 0.000 0.500 110 c N 1.314 119.820 118.600 -0.155 0.000 2.456 110 c HA 0.878 5.442 4.570 -0.011 0.000 0.325 110 c C 0.122 173.912 174.090 -0.499 0.000 1.217 110 c CA -0.392 55.634 56.329 -0.505 0.000 1.687 110 c CB 0.767 42.715 42.510 -0.938 0.000 2.270 110 c HN 0.990 nan 8.230 nan 0.000 0.499 111 E N 0.467 120.392 120.200 -0.458 0.000 2.388 111 E HA 0.527 4.871 4.350 -0.011 0.000 0.280 111 E C -0.237 176.354 176.600 -0.015 0.000 1.019 111 E CA 0.279 56.617 56.400 -0.104 0.000 0.806 111 E CB 2.054 31.737 29.700 -0.028 0.000 1.246 111 E HN 1.367 nan 8.360 nan 0.000 0.443 112 G N 2.185 111.065 108.800 0.134 0.000 2.698 112 G HA2 -0.181 3.773 3.960 -0.011 0.000 0.225 112 G HA3 -0.181 3.773 3.960 -0.011 0.000 0.225 112 G C -1.080 173.900 174.900 0.133 0.000 1.345 112 G CA -0.238 44.922 45.100 0.099 0.000 0.871 112 G HN 0.568 nan 8.290 nan 0.000 0.540 113 N N 1.210 119.955 118.700 0.076 0.000 2.504 113 N HA 0.643 5.377 4.740 -0.011 0.000 0.280 113 N C -1.579 173.955 175.510 0.041 0.000 1.052 113 N CA -1.056 52.032 53.050 0.064 0.000 0.887 113 N CB 1.143 39.655 38.487 0.043 0.000 1.323 113 N HN 0.708 nan 8.380 nan 0.000 0.509 114 P HA 0.064 nan 4.420 nan 0.000 0.270 114 P C -0.907 176.442 177.300 0.082 0.000 1.223 114 P CA -0.073 63.059 63.100 0.053 0.000 0.785 114 P CB 0.404 32.121 31.700 0.029 0.000 0.923 115 Y N 2.473 122.738 120.300 -0.058 0.000 2.640 115 Y HA 0.329 4.873 4.550 -0.011 0.000 0.355 115 Y C 0.192 176.023 175.900 -0.114 0.000 1.088 115 Y CA -0.269 57.782 58.100 -0.080 0.000 1.443 115 Y CB -0.326 38.079 38.460 -0.092 0.000 1.224 115 Y HN 0.227 nan 8.280 nan 0.000 0.516 116 V N 3.877 123.613 119.914 -0.296 0.000 3.141 116 V HA 0.750 4.864 4.120 -0.011 0.000 0.312 116 V C -2.939 172.897 176.094 -0.430 0.000 1.157 116 V CA -3.386 58.732 62.300 -0.302 0.000 1.041 116 V CB 1.981 33.706 31.823 -0.164 0.000 1.071 116 V HN 0.427 nan 8.190 nan 0.000 0.441 117 P HA 0.275 nan 4.420 nan 0.000 0.268 117 P C 0.452 177.351 177.300 -0.668 0.000 1.204 117 P CA 0.303 62.936 63.100 -0.778 0.000 0.768 117 P CB 0.986 31.841 31.700 -1.408 0.000 0.842 118 V N -0.474 119.227 119.914 -0.354 0.000 3.502 118 V HA 0.334 4.448 4.120 -0.011 0.000 0.288 118 V C 0.202 176.441 176.094 0.242 0.000 1.461 118 V CA 0.445 62.728 62.300 -0.029 0.000 1.029 118 V CB -0.532 31.285 31.823 -0.011 0.000 0.843 118 V HN 0.594 nan 8.190 nan 0.000 0.438 119 H N -0.390 118.749 119.070 0.113 0.000 3.086 119 H HA 0.374 4.923 4.556 -0.011 0.000 0.353 119 H C -2.315 173.167 175.328 0.256 0.000 1.134 119 H CA -0.525 55.669 56.048 0.242 0.000 1.248 119 H CB 2.394 32.214 29.762 0.096 0.000 1.878 119 H HN 0.212 nan 8.280 nan 0.000 0.527 120 F N 4.789 124.448 119.950 -0.485 0.000 2.375 120 F HA 0.131 4.652 4.527 -0.010 0.000 0.362 120 F C 0.737 176.155 175.800 -0.637 0.000 1.129 120 F CA -0.162 57.526 58.000 -0.520 0.000 1.154 120 F CB 0.683 39.072 39.000 -1.017 0.000 1.205 120 F HN 0.653 nan 8.300 nan 0.000 0.513 121 D N 3.546 123.621 120.400 -0.541 0.000 2.201 121 D HA 0.332 4.965 4.640 -0.011 0.000 0.209 121 D C -0.179 176.003 176.300 -0.197 0.000 0.961 121 D CA 1.205 55.085 54.000 -0.200 0.000 0.861 121 D CB 0.440 41.208 40.800 -0.052 0.000 0.997 121 D HN 0.565 nan 8.370 nan 0.000 0.486 122 A N -1.153 121.401 122.820 -0.444 0.000 2.567 122 A HA 0.544 4.858 4.320 -0.011 0.000 0.291 122 A C -1.266 176.142 177.584 -0.293 0.000 1.048 122 A CA -0.352 51.560 52.037 -0.208 0.000 0.661 122 A CB 0.707 19.653 19.000 -0.090 0.000 1.288 122 A HN 0.111 nan 8.150 nan 0.000 0.424 123 S N -0.169 115.540 115.700 0.016 0.000 2.501 123 S HA 0.869 5.332 4.470 -0.011 0.000 0.301 123 S C -0.005 174.630 174.600 0.059 0.000 1.096 123 S CA 0.045 58.282 58.200 0.063 0.000 1.063 123 S CB 1.096 64.413 63.200 0.196 0.000 1.042 123 S HN 2.229 nan 8.310 nan 0.000 0.494 124 V N 0.000 119.961 119.914 0.078 0.000 2.409 124 V HA 0.000 4.113 4.120 -0.011 0.000 0.244 124 V CA 0.000 62.350 62.300 0.083 0.000 1.235 124 V CB 0.000 31.845 31.823 0.037 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556