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 1vq8_1_T DATA FIRST_RESID 1 DATA SEQUENCE SKQPDKQRKS QRRAPLHERH KQVRATLSAD LREEYGQRNV RVNAGDTVEV DATA SEQUENCE LRGDFAGEEG EVINVDLDKA VIHVEDVTLE KTDGEEVPRP LDTSNVRVTD DATA SEQUENCE LDLEDEKREA RLESEDDSA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.002 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2 K N -0.225 120.174 120.400 -0.001 0.000 2.356 2 K HA 0.213 4.533 4.320 0.000 0.000 0.195 2 K C 0.091 176.690 176.600 -0.002 0.000 1.037 2 K CA -0.046 56.240 56.287 -0.001 0.000 1.014 2 K CB -0.204 32.296 32.500 -0.001 0.000 0.815 2 K HN 0.589 nan 8.250 nan 0.000 0.507 3 Q N 1.886 121.685 119.800 -0.002 0.000 2.286 3 Q HA 0.079 4.419 4.340 0.000 0.000 0.267 3 Q C -2.030 173.968 176.000 -0.003 0.000 1.028 3 Q CA -1.762 54.040 55.803 -0.002 0.000 0.901 3 Q CB 1.052 29.789 28.738 -0.002 0.000 1.183 3 Q HN 0.017 nan 8.270 nan 0.000 0.392 4 P HA -0.209 nan 4.420 nan 0.000 0.216 4 P C 0.281 177.578 177.300 -0.004 0.000 1.150 4 P CA 1.257 64.355 63.100 -0.003 0.000 0.843 4 P CB 0.349 32.047 31.700 -0.002 0.000 0.787 5 D N -0.738 119.660 120.400 -0.003 0.000 2.084 5 D HA -0.131 4.509 4.640 0.000 0.000 0.194 5 D C 1.862 178.159 176.300 -0.005 0.000 0.990 5 D CA 1.178 55.175 54.000 -0.004 0.000 0.826 5 D CB -0.425 40.373 40.800 -0.003 0.000 0.971 5 D HN 0.138 nan 8.370 nan 0.000 0.453 6 K N 0.105 120.503 120.400 -0.005 0.000 2.147 6 K HA -0.108 4.212 4.320 0.000 0.000 0.205 6 K C 2.123 178.719 176.600 -0.007 0.000 1.049 6 K CA 0.716 57.000 56.287 -0.005 0.000 0.936 6 K CB 0.056 32.553 32.500 -0.004 0.000 0.722 6 K HN 0.152 nan 8.250 nan 0.000 0.446 7 Q N 0.606 120.402 119.800 -0.007 0.000 2.050 7 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 7 Q C 2.096 178.089 176.000 -0.010 0.000 0.980 7 Q CA 1.473 57.271 55.803 -0.008 0.000 0.840 7 Q CB -0.141 28.593 28.738 -0.007 0.000 0.898 7 Q HN 0.315 nan 8.270 nan 0.000 0.424 8 R N 0.507 121.002 120.500 -0.009 0.000 2.092 8 R HA -0.099 4.241 4.340 0.000 0.000 0.231 8 R C 2.351 178.643 176.300 -0.013 0.000 1.119 8 R CA 1.222 57.315 56.100 -0.011 0.000 0.970 8 R CB -0.192 30.103 30.300 -0.009 0.000 0.864 8 R HN 0.147 nan 8.270 nan 0.000 0.440 9 K N 1.047 121.440 120.400 -0.011 0.000 2.026 9 K HA -0.144 4.176 4.320 0.000 0.000 0.208 9 K C 2.207 178.797 176.600 -0.016 0.000 1.048 9 K CA 1.931 58.211 56.287 -0.012 0.000 0.929 9 K CB -0.063 32.432 32.500 -0.009 0.000 0.713 9 K HN 0.167 nan 8.250 nan 0.000 0.439 10 S N 0.129 115.819 115.700 -0.016 0.000 2.419 10 S HA -0.196 4.274 4.470 0.000 0.000 0.233 10 S C 1.890 176.473 174.600 -0.028 0.000 1.016 10 S CA 1.129 59.317 58.200 -0.020 0.000 0.974 10 S CB -0.234 62.956 63.200 -0.017 0.000 0.786 10 S HN 0.429 nan 8.310 nan 0.000 0.492 11 Q N 0.515 120.299 119.800 -0.026 0.000 2.123 11 Q HA 0.174 4.514 4.340 0.000 0.000 0.196 11 Q C 2.553 178.532 176.000 -0.035 0.000 0.958 11 Q CA 0.742 56.526 55.803 -0.032 0.000 0.841 11 Q CB -0.083 28.640 28.738 -0.026 0.000 0.915 11 Q HN 0.530 nan 8.270 nan 0.000 0.455 12 R N 0.361 120.845 120.500 -0.027 0.000 2.148 12 R HA -0.000 4.340 4.340 0.000 0.000 0.223 12 R C 1.311 177.593 176.300 -0.030 0.000 1.088 12 R CA 0.848 56.932 56.100 -0.027 0.000 0.985 12 R CB 0.164 30.452 30.300 -0.020 0.000 0.880 12 R HN 0.086 nan 8.270 nan 0.000 0.451 13 R N -0.019 120.464 120.500 -0.029 0.000 2.468 13 R HA 0.270 4.610 4.340 0.000 0.000 0.280 13 R C -0.156 176.122 176.300 -0.035 0.000 0.963 13 R CA -0.264 55.820 56.100 -0.027 0.000 1.083 13 R CB 1.115 31.404 30.300 -0.018 0.000 1.200 13 R HN -0.004 nan 8.270 nan 0.000 0.541 14 A N 2.804 125.593 122.820 -0.051 0.000 2.511 14 A HA 0.258 4.578 4.320 0.000 0.000 0.242 14 A C -2.050 175.484 177.584 -0.084 0.000 1.069 14 A CA -1.021 50.971 52.037 -0.075 0.000 0.763 14 A CB 0.004 18.945 19.000 -0.098 0.000 1.001 14 A HN -0.032 nan 8.150 nan 0.000 0.498 15 P HA 0.046 nan 4.420 nan 0.000 0.271 15 P C 1.105 178.350 177.300 -0.091 0.000 1.238 15 P CA -0.358 62.719 63.100 -0.037 0.000 0.794 15 P CB 0.401 32.135 31.700 0.058 0.000 0.959 16 L N 0.845 122.051 121.223 -0.028 0.000 2.012 16 L HA -0.241 4.099 4.340 0.000 0.000 0.210 16 L C 2.504 179.285 176.870 -0.148 0.000 1.073 16 L CA 1.654 56.443 54.840 -0.085 0.000 0.748 16 L CB -0.986 41.052 42.059 -0.036 0.000 0.891 16 L HN 0.645 nan 8.230 nan 0.000 0.431 17 H N -0.482 118.547 119.070 -0.068 0.000 2.518 17 H HA -0.127 4.429 4.556 0.000 0.000 0.289 17 H C 1.246 176.600 175.328 0.044 0.000 1.051 17 H CA 1.184 57.247 56.048 0.024 0.000 1.280 17 H CB -0.203 29.607 29.762 0.080 0.000 1.380 17 H HN 0.503 nan 8.280 nan 0.000 0.566 18 E N 0.470 120.323 120.200 -0.578 0.000 2.479 18 E HA 0.108 4.458 4.350 0.000 0.000 0.193 18 E C 1.635 178.106 176.600 -0.216 0.000 1.049 18 E CA -0.267 55.884 56.400 -0.414 0.000 0.870 18 E CB 0.397 29.825 29.700 -0.453 0.000 0.944 18 E HN 0.445 nan 8.360 nan 0.000 0.492 19 R N -0.372 119.981 120.500 -0.246 0.000 2.280 19 R HA 0.073 4.413 4.340 0.000 0.000 0.195 19 R C 1.516 177.716 176.300 -0.168 0.000 0.935 19 R CA 0.104 56.084 56.100 -0.200 0.000 1.033 19 R CB 0.193 30.367 30.300 -0.211 0.000 0.964 19 R HN 0.234 nan 8.270 nan 0.000 0.489 20 H N 1.891 120.929 119.070 -0.052 0.000 2.387 20 H HA -0.130 4.426 4.556 0.000 0.000 0.299 20 H C 1.704 177.009 175.328 -0.039 0.000 1.099 20 H CA 1.495 57.521 56.048 -0.037 0.000 1.315 20 H CB 0.137 29.885 29.762 -0.023 0.000 1.380 20 H HN 0.265 nan 8.280 nan 0.000 0.513 21 K N 1.077 121.520 120.400 0.071 0.000 2.515 21 K HA -0.089 4.231 4.320 0.000 0.000 0.196 21 K C 1.356 177.956 176.600 -0.000 0.000 1.038 21 K CA 0.980 57.283 56.287 0.026 0.000 0.967 21 K CB 0.016 32.520 32.500 0.007 0.000 0.780 21 K HN 0.320 nan 8.250 nan 0.000 0.483 22 Q N 1.062 120.851 119.800 -0.017 0.000 2.360 22 Q HA 0.033 4.373 4.340 0.000 0.000 0.202 22 Q C 0.811 176.798 176.000 -0.022 0.000 0.915 22 Q CA 0.430 56.217 55.803 -0.027 0.000 0.943 22 Q CB 0.872 29.582 28.738 -0.046 0.000 1.064 22 Q HN 0.348 nan 8.270 nan 0.000 0.511 23 V N -2.549 117.360 119.914 -0.009 0.000 2.988 23 V HA 0.353 4.473 4.120 0.000 0.000 0.356 23 V C 0.048 176.142 176.094 -0.000 0.000 1.380 23 V CA -0.579 61.716 62.300 -0.008 0.000 1.184 23 V CB -0.134 31.684 31.823 -0.007 0.000 1.204 23 V HN 0.053 nan 8.190 nan 0.000 0.530 24 R N 1.443 121.944 120.500 0.001 0.000 2.459 24 R HA 0.847 5.187 4.340 0.000 0.000 0.281 24 R C -0.088 176.209 176.300 -0.005 0.000 1.050 24 R CA 0.473 56.572 56.100 -0.001 0.000 1.055 24 R CB 1.720 32.020 30.300 0.001 0.000 1.045 24 R HN 0.566 nan 8.270 nan 0.000 0.495 25 A N 1.222 124.038 122.820 -0.006 0.000 2.475 25 A HA 0.398 4.718 4.320 0.000 0.000 0.301 25 A C -0.374 177.209 177.584 -0.001 0.000 1.059 25 A CA -0.629 51.406 52.037 -0.003 0.000 0.710 25 A CB 1.877 20.875 19.000 -0.004 0.000 1.288 25 A HN 0.579 nan 8.150 nan 0.000 0.408 26 T N 0.929 115.486 114.554 0.004 0.000 2.855 26 T HA 0.430 4.780 4.350 0.000 0.000 0.314 26 T C 0.034 174.740 174.700 0.011 0.000 1.077 26 T CA 0.323 62.428 62.100 0.008 0.000 1.095 26 T CB -0.342 68.533 68.868 0.011 0.000 0.987 26 T HN 0.405 nan 8.240 nan 0.000 0.546 27 L N 2.920 124.153 121.223 0.018 0.000 2.344 27 L HA 0.444 4.784 4.340 0.000 0.000 0.272 27 L C 1.004 177.893 176.870 0.031 0.000 1.035 27 L CA -0.985 53.871 54.840 0.026 0.000 0.807 27 L CB 1.709 43.793 42.059 0.041 0.000 1.237 27 L HN 0.786 nan 8.230 nan 0.000 0.442 28 S N 0.857 116.578 115.700 0.034 0.000 2.580 28 S HA 0.153 4.623 4.470 0.000 0.000 0.266 28 S C 1.171 175.791 174.600 0.034 0.000 1.354 28 S CA -0.063 58.156 58.200 0.032 0.000 1.008 28 S CB 1.116 64.335 63.200 0.033 0.000 0.898 28 S HN 0.727 nan 8.310 nan 0.000 0.555 29 A N 1.311 124.147 122.820 0.026 0.000 1.873 29 A HA -0.169 4.151 4.320 0.000 0.000 0.218 29 A C 1.912 179.511 177.584 0.024 0.000 1.193 29 A CA 1.952 54.003 52.037 0.022 0.000 0.629 29 A CB -1.257 17.752 19.000 0.016 0.000 0.826 29 A HN 0.916 nan 8.150 nan 0.000 0.447 30 D N 0.063 120.478 120.400 0.024 0.000 2.087 30 D HA -0.151 4.489 4.640 0.000 0.000 0.192 30 D C 2.015 178.335 176.300 0.034 0.000 0.993 30 D CA 1.458 55.469 54.000 0.019 0.000 0.828 30 D CB -0.527 40.284 40.800 0.019 0.000 0.968 30 D HN 0.445 nan 8.370 nan 0.000 0.448 31 L N 0.589 121.857 121.223 0.074 0.000 2.081 31 L HA -0.192 4.148 4.340 0.000 0.000 0.212 31 L C 2.672 179.643 176.870 0.168 0.000 1.080 31 L CA 1.150 56.085 54.840 0.158 0.000 0.754 31 L CB -0.314 41.843 42.059 0.164 0.000 0.893 31 L HN 0.003 nan 8.230 nan 0.000 0.433 32 R N -0.299 120.258 120.500 0.095 0.000 2.081 32 R HA -0.198 4.142 4.340 0.000 0.000 0.235 32 R C 2.262 178.596 176.300 0.057 0.000 1.131 32 R CA 1.448 57.596 56.100 0.079 0.000 0.960 32 R CB -0.240 30.088 30.300 0.047 0.000 0.856 32 R HN 0.219 nan 8.270 nan 0.000 0.436 33 E N 1.237 121.452 120.200 0.024 0.000 2.072 33 E HA -0.200 4.150 4.350 0.000 0.000 0.191 33 E C 1.743 178.312 176.600 -0.052 0.000 0.985 33 E CA 1.463 57.858 56.400 -0.008 0.000 0.801 33 E CB -0.023 29.668 29.700 -0.015 0.000 0.750 33 E HN 0.291 nan 8.360 nan 0.000 0.452 34 E N -1.420 118.723 120.200 -0.096 0.000 2.110 34 E HA -0.183 4.167 4.350 0.000 0.000 0.193 34 E C 0.806 177.135 176.600 -0.451 0.000 0.988 34 E CA 1.110 57.327 56.400 -0.304 0.000 0.804 34 E CB -0.048 29.393 29.700 -0.432 0.000 0.745 34 E HN 0.438 nan 8.360 nan 0.000 0.458 35 Y N -1.273 119.027 120.300 -0.002 0.000 2.531 35 Y HA 0.317 4.867 4.550 0.000 0.000 0.249 35 Y C 1.006 176.905 175.900 -0.002 0.000 1.168 35 Y CA 0.075 58.173 58.100 -0.002 0.000 1.226 35 Y CB 1.407 39.865 38.460 -0.003 0.000 1.177 35 Y HN 0.123 nan 8.280 nan 0.000 0.527 36 G N 1.434 110.291 108.800 0.095 0.000 2.323 36 G HA2 -0.272 3.688 3.960 0.000 0.000 0.292 36 G HA3 -0.272 3.688 3.960 0.000 0.000 0.292 36 G C -0.248 174.693 174.900 0.068 0.000 1.040 36 G CA 0.263 45.400 45.100 0.062 0.000 0.942 36 G HN 0.443 nan 8.290 nan 0.000 0.506 37 Q N -2.090 117.759 119.800 0.082 0.000 2.421 37 Q HA 0.563 4.903 4.340 0.000 0.000 0.280 37 Q C 0.936 176.964 176.000 0.047 0.000 1.085 37 Q CA -0.991 54.847 55.803 0.057 0.000 0.807 37 Q CB 1.604 30.373 28.738 0.053 0.000 1.405 37 Q HN 0.191 nan 8.270 nan 0.000 0.419 38 R N 0.847 121.365 120.500 0.030 0.000 2.173 38 R HA 0.071 4.412 4.340 0.000 0.000 0.208 38 R C 0.093 176.405 176.300 0.020 0.000 1.035 38 R CA 1.026 57.141 56.100 0.025 0.000 1.004 38 R CB 0.461 30.772 30.300 0.018 0.000 0.917 38 R HN 0.756 nan 8.270 nan 0.000 0.462 39 N N -1.438 117.270 118.700 0.013 0.000 2.972 39 N HA 0.337 5.077 4.740 0.000 0.000 0.262 39 N C -1.694 173.810 175.510 -0.010 0.000 1.478 39 N CA -0.847 52.205 53.050 0.004 0.000 0.841 39 N CB 2.108 40.596 38.487 0.002 0.000 1.512 39 N HN -0.094 nan 8.380 nan 0.000 0.548 40 V N -0.633 119.269 119.914 -0.020 0.000 3.258 40 V HA 0.411 4.531 4.120 0.000 0.000 0.299 40 V C -1.207 174.869 176.094 -0.030 0.000 1.376 40 V CA -0.928 61.349 62.300 -0.039 0.000 1.063 40 V CB 2.480 34.261 31.823 -0.069 0.000 1.103 40 V HN 0.795 nan 8.190 nan 0.000 0.451 41 R N 2.562 123.040 120.500 -0.036 0.000 2.242 41 R HA 0.488 4.828 4.340 0.000 0.000 0.334 41 R C -0.936 175.349 176.300 -0.024 0.000 1.071 41 R CA -0.281 55.808 56.100 -0.019 0.000 0.922 41 R CB 0.806 31.096 30.300 -0.017 0.000 1.023 41 R HN 0.627 nan 8.270 nan 0.000 0.458 42 V N 5.611 125.516 119.914 -0.016 0.000 2.557 42 V HA -0.067 4.053 4.120 0.000 0.000 0.301 42 V C 0.660 176.743 176.094 -0.017 0.000 1.026 42 V CA 0.656 62.944 62.300 -0.020 0.000 1.137 42 V CB 0.295 32.107 31.823 -0.018 0.000 0.917 42 V HN 0.848 nan 8.190 nan 0.000 0.484 43 N N 2.899 121.584 118.700 -0.024 0.000 2.404 43 N HA 0.456 5.196 4.740 0.000 0.000 0.297 43 N C 0.853 176.352 175.510 -0.018 0.000 1.163 43 N CA -0.241 52.796 53.050 -0.021 0.000 0.864 43 N CB 1.962 40.431 38.487 -0.030 0.000 1.247 43 N HN 0.677 nan 8.380 nan 0.000 0.510 44 A N 0.702 123.514 122.820 -0.014 0.000 2.259 44 A HA -0.015 4.305 4.320 0.000 0.000 0.212 44 A C 1.500 179.080 177.584 -0.007 0.000 1.178 44 A CA 1.550 53.581 52.037 -0.010 0.000 0.734 44 A CB -0.617 18.380 19.000 -0.006 0.000 0.774 44 A HN 0.781 nan 8.150 nan 0.000 0.481 45 G N -1.028 107.766 108.800 -0.011 0.000 2.724 45 G HA2 0.140 4.100 3.960 0.000 0.000 0.205 45 G HA3 0.140 4.100 3.960 0.000 0.000 0.205 45 G C 0.049 174.944 174.900 -0.008 0.000 1.112 45 G CA 0.054 45.149 45.100 -0.008 0.000 0.793 45 G HN 0.413 nan 8.290 nan 0.000 0.526 46 D N 1.261 121.653 120.400 -0.013 0.000 2.406 46 D HA 0.228 4.868 4.640 0.000 0.000 0.234 46 D C 0.138 176.435 176.300 -0.004 0.000 1.196 46 D CA 0.780 54.773 54.000 -0.012 0.000 0.881 46 D CB 0.655 41.444 40.800 -0.019 0.000 1.205 46 D HN -0.054 nan 8.370 nan 0.000 0.453 47 T N 0.278 114.832 114.554 0.000 0.000 2.895 47 T HA 0.548 4.898 4.350 0.000 0.000 0.283 47 T C -0.330 174.374 174.700 0.005 0.000 1.014 47 T CA -0.609 61.494 62.100 0.005 0.000 1.037 47 T CB 1.793 70.667 68.868 0.010 0.000 1.006 47 T HN 0.116 nan 8.240 nan 0.000 0.468 48 V N 2.316 122.234 119.914 0.007 0.000 3.087 48 V HA 0.554 4.674 4.120 0.000 0.000 0.306 48 V C -1.581 174.521 176.094 0.014 0.000 1.187 48 V CA -1.023 61.282 62.300 0.008 0.000 0.999 48 V CB 2.432 34.255 31.823 0.001 0.000 1.049 48 V HN 1.028 nan 8.190 nan 0.000 0.431 49 E N 3.674 123.885 120.200 0.018 0.000 2.176 49 E HA 0.673 5.023 4.350 0.000 0.000 0.267 49 E C -1.315 175.303 176.600 0.030 0.000 0.893 49 E CA -0.776 55.639 56.400 0.025 0.000 0.761 49 E CB 2.089 31.804 29.700 0.026 0.000 1.133 49 E HN 0.341 nan 8.360 nan 0.000 0.409 50 V N 4.824 124.763 119.914 0.042 0.000 2.508 50 V HA 0.032 4.152 4.120 0.000 0.000 0.281 50 V C 0.711 176.838 176.094 0.055 0.000 1.041 50 V CA -0.083 62.250 62.300 0.054 0.000 1.016 50 V CB 0.447 32.324 31.823 0.090 0.000 0.984 50 V HN 0.770 nan 8.190 nan 0.000 0.478 51 L N 4.557 125.807 121.223 0.046 0.000 2.766 51 L HA 0.357 4.697 4.340 0.000 0.000 0.242 51 L C 1.685 178.578 176.870 0.040 0.000 1.136 51 L CA 0.049 54.912 54.840 0.038 0.000 0.933 51 L CB 0.016 42.092 42.059 0.028 0.000 1.241 51 L HN 0.579 nan 8.230 nan 0.000 0.522 52 R N -0.550 119.982 120.500 0.052 0.000 3.062 52 R HA 0.270 4.610 4.340 0.000 0.000 0.161 52 R C 1.155 177.492 176.300 0.061 0.000 0.778 52 R CA 0.737 56.866 56.100 0.048 0.000 1.168 52 R CB -0.298 30.024 30.300 0.038 0.000 1.618 52 R HN 0.201 nan 8.270 nan 0.000 0.566 53 G N 1.332 110.190 108.800 0.096 0.000 2.394 53 G HA2 -0.103 3.857 3.960 0.000 0.000 0.256 53 G HA3 -0.103 3.857 3.960 0.000 0.000 0.256 53 G C 0.309 175.262 174.900 0.088 0.000 1.504 53 G CA 0.187 45.360 45.100 0.121 0.000 1.051 53 G HN 0.055 nan 8.290 nan 0.000 0.550 54 D N -0.710 119.734 120.400 0.072 0.000 2.347 54 D HA 0.040 4.680 4.640 0.000 0.000 0.213 54 D C 1.368 177.493 176.300 -0.292 0.000 0.985 54 D CA 0.539 54.451 54.000 -0.146 0.000 0.879 54 D CB 0.054 40.685 40.800 -0.282 0.000 0.919 54 D HN 0.223 nan 8.370 nan 0.000 0.526 55 F N 0.662 120.616 119.950 0.006 0.000 2.639 55 F HA 0.357 4.884 4.527 0.000 0.000 0.300 55 F C 1.070 176.874 175.800 0.007 0.000 1.109 55 F CA -0.728 57.276 58.000 0.007 0.000 1.335 55 F CB -0.244 38.761 39.000 0.009 0.000 1.014 55 F HN -0.245 nan 8.300 nan 0.000 0.537 56 A N 0.354 123.251 122.820 0.129 0.000 2.540 56 A HA 0.409 4.729 4.320 0.000 0.000 0.239 56 A C 1.539 179.162 177.584 0.064 0.000 1.061 56 A CA 1.019 53.107 52.037 0.085 0.000 0.758 56 A CB -0.575 18.455 19.000 0.049 0.000 0.991 56 A HN 0.981 nan 8.150 nan 0.000 0.502 57 G N 1.531 110.366 108.800 0.060 0.000 2.254 57 G HA2 -0.176 3.784 3.960 0.000 0.000 0.225 57 G HA3 -0.176 3.784 3.960 0.000 0.000 0.225 57 G C 0.094 175.027 174.900 0.054 0.000 1.003 57 G CA 0.314 45.442 45.100 0.046 0.000 0.622 57 G HN 0.835 nan 8.290 nan 0.000 0.507 58 E N 0.936 121.185 120.200 0.081 0.000 2.313 58 E HA 0.561 4.911 4.350 0.000 0.000 0.272 58 E C -0.237 176.399 176.600 0.060 0.000 1.038 58 E CA -0.176 56.273 56.400 0.082 0.000 0.863 58 E CB 0.966 30.747 29.700 0.134 0.000 1.060 58 E HN 0.502 nan 8.360 nan 0.000 0.402 59 E N 0.250 120.477 120.200 0.045 0.000 2.288 59 E HA 0.654 5.004 4.350 0.000 0.000 0.268 59 E C -0.553 176.062 176.600 0.025 0.000 0.885 59 E CA -0.836 55.583 56.400 0.031 0.000 0.767 59 E CB 2.280 31.996 29.700 0.026 0.000 1.220 59 E HN 0.590 nan 8.360 nan 0.000 0.427 60 G N 1.040 109.849 108.800 0.016 0.000 2.495 60 G HA2 0.200 4.160 3.960 0.000 0.000 0.294 60 G HA3 0.200 4.160 3.960 0.000 0.000 0.294 60 G C -1.547 173.357 174.900 0.006 0.000 1.397 60 G CA -0.756 44.351 45.100 0.011 0.000 0.790 60 G HN 0.462 nan 8.290 nan 0.000 0.486 61 E N -0.363 119.841 120.200 0.005 0.000 2.331 61 E HA 0.454 4.804 4.350 0.000 0.000 0.272 61 E C -0.200 176.402 176.600 0.003 0.000 1.036 61 E CA -0.528 55.874 56.400 0.004 0.000 0.864 61 E CB 1.362 31.065 29.700 0.005 0.000 1.035 61 E HN 0.214 nan 8.360 nan 0.000 0.408 62 V N 6.508 126.423 119.914 0.001 0.000 2.470 62 V HA -0.005 4.115 4.120 0.000 0.000 0.276 62 V C 1.014 177.113 176.094 0.008 0.000 1.040 62 V CA -0.161 62.140 62.300 0.001 0.000 1.008 62 V CB 0.835 32.653 31.823 -0.009 0.000 0.990 62 V HN 0.719 nan 8.190 nan 0.000 0.477 63 I N 3.150 123.735 120.570 0.026 0.000 3.645 63 I HA 0.218 4.388 4.170 0.000 0.000 0.300 63 I C 0.723 176.864 176.117 0.039 0.000 1.260 63 I CA 0.680 62.001 61.300 0.035 0.000 1.365 63 I CB -0.724 37.305 38.000 0.049 0.000 1.077 63 I HN 0.760 nan 8.210 nan 0.000 0.439 64 N N -0.350 118.362 118.700 0.020 0.000 2.598 64 N HA 0.432 5.172 4.740 0.000 0.000 0.263 64 N C -1.708 173.726 175.510 -0.126 0.000 1.254 64 N CA -0.294 52.733 53.050 -0.038 0.000 0.863 64 N CB 2.258 40.743 38.487 -0.003 0.000 1.586 64 N HN -0.266 nan 8.380 nan 0.000 0.491 65 V N 1.922 121.766 119.914 -0.117 0.000 2.462 65 V HA 0.321 4.441 4.120 0.000 0.000 0.288 65 V C -1.195 174.830 176.094 -0.115 0.000 1.020 65 V CA -0.784 61.446 62.300 -0.117 0.000 0.857 65 V CB 1.319 33.109 31.823 -0.054 0.000 1.013 65 V HN 0.711 nan 8.190 nan 0.000 0.431 66 D N 4.339 124.644 120.400 -0.158 0.000 2.380 66 D HA 0.320 4.960 4.640 0.000 0.000 0.230 66 D C 0.896 177.139 176.300 -0.096 0.000 1.154 66 D CA -0.165 53.763 54.000 -0.122 0.000 0.859 66 D CB 1.705 42.420 40.800 -0.143 0.000 1.045 66 D HN 0.429 nan 8.370 nan 0.000 0.495 67 L N 2.890 124.061 121.223 -0.087 0.000 2.240 67 L HA -0.068 4.272 4.340 0.000 0.000 0.211 67 L C 1.792 178.607 176.870 -0.091 0.000 1.106 67 L CA 0.584 55.361 54.840 -0.105 0.000 0.793 67 L CB -0.073 41.898 42.059 -0.147 0.000 0.927 67 L HN 0.412 nan 8.230 nan 0.000 0.446 68 D N 0.439 120.796 120.400 -0.072 0.000 2.144 68 D HA -0.185 4.455 4.640 0.000 0.000 0.199 68 D C 1.856 178.126 176.300 -0.050 0.000 0.984 68 D CA 1.306 55.273 54.000 -0.056 0.000 0.834 68 D CB 0.273 41.048 40.800 -0.041 0.000 0.955 68 D HN 0.112 nan 8.370 nan 0.000 0.465 69 K N -0.900 119.468 120.400 -0.053 0.000 2.374 69 K HA 0.428 4.748 4.320 0.000 0.000 0.202 69 K C 0.159 176.728 176.600 -0.051 0.000 1.040 69 K CA 0.438 56.699 56.287 -0.044 0.000 1.085 69 K CB 1.107 33.586 32.500 -0.035 0.000 0.873 69 K HN 0.091 nan 8.250 nan 0.000 0.539 70 A N 1.091 123.873 122.820 -0.064 0.000 2.610 70 A HA -0.146 4.174 4.320 0.000 0.000 0.299 70 A C -0.114 177.434 177.584 -0.060 0.000 1.487 70 A CA 0.628 52.628 52.037 -0.062 0.000 0.743 70 A CB -2.041 16.928 19.000 -0.051 0.000 1.070 70 A HN 0.076 nan 8.150 nan 0.000 0.439 71 V N 0.239 120.103 119.914 -0.083 0.000 3.160 71 V HA 0.867 4.987 4.120 0.000 0.000 0.310 71 V C 0.209 176.212 176.094 -0.152 0.000 1.181 71 V CA -0.192 62.054 62.300 -0.091 0.000 1.047 71 V CB 2.358 34.137 31.823 -0.074 0.000 1.068 71 V HN 1.131 nan 8.190 nan 0.000 0.441 72 I N -0.930 119.556 120.570 -0.140 0.000 2.730 72 I HA 0.701 4.871 4.170 0.000 0.000 0.298 72 I C -1.303 174.746 176.117 -0.114 0.000 1.089 72 I CA -0.637 60.560 61.300 -0.173 0.000 1.041 72 I CB 2.560 40.510 38.000 -0.083 0.000 1.235 72 I HN 0.552 nan 8.210 nan 0.000 0.423 73 H N 4.293 123.332 119.070 -0.052 0.000 2.458 73 H HA 0.679 5.235 4.556 0.000 0.000 0.330 73 H C -0.756 174.532 175.328 -0.067 0.000 1.111 73 H CA -0.862 55.145 56.048 -0.068 0.000 1.245 73 H CB 2.414 32.143 29.762 -0.055 0.000 1.456 73 H HN 0.439 nan 8.280 nan 0.000 0.488 74 V N 2.500 122.435 119.914 0.036 0.000 2.540 74 V HA 0.079 4.199 4.120 0.000 0.000 0.302 74 V C 0.435 176.511 176.094 -0.030 0.000 1.035 74 V CA -1.029 61.266 62.300 -0.009 0.000 0.873 74 V CB 2.169 33.970 31.823 -0.037 0.000 0.992 74 V HN 0.753 nan 8.190 nan 0.000 0.428 75 E N 3.609 123.802 120.200 -0.012 0.000 2.608 75 E HA -0.070 4.280 4.350 0.000 0.000 0.259 75 E C 0.253 176.841 176.600 -0.019 0.000 0.951 75 E CA 0.910 57.301 56.400 -0.014 0.000 0.945 75 E CB 0.159 29.858 29.700 -0.002 0.000 0.916 75 E HN 0.769 nan 8.360 nan 0.000 0.477 76 D N 1.370 121.757 120.400 -0.021 0.000 2.792 76 D HA -0.174 4.466 4.640 0.000 0.000 0.192 76 D C -0.503 175.791 176.300 -0.011 0.000 1.007 76 D CA 0.919 54.919 54.000 0.001 0.000 1.020 76 D CB -0.957 39.859 40.800 0.027 0.000 1.089 76 D HN 0.243 nan 8.370 nan 0.000 0.438 77 V N 2.276 122.118 119.914 -0.120 0.000 2.267 77 V HA 0.366 4.486 4.120 0.000 0.000 0.254 77 V C 0.900 176.770 176.094 -0.374 0.000 1.144 77 V CA 0.734 62.802 62.300 -0.387 0.000 0.992 77 V CB 0.719 32.238 31.823 -0.506 0.000 1.199 77 V HN 0.327 nan 8.190 nan 0.000 0.493 78 T N 2.184 116.644 114.554 -0.157 0.000 2.864 78 T HA 0.832 5.182 4.350 0.000 0.000 0.289 78 T C -0.796 173.952 174.700 0.081 0.000 1.082 78 T CA -0.877 61.181 62.100 -0.070 0.000 1.009 78 T CB 2.074 70.921 68.868 -0.036 0.000 1.234 78 T HN 0.154 nan 8.240 nan 0.000 0.526 79 L N 0.426 121.674 121.223 0.042 0.000 2.354 79 L HA 0.596 4.936 4.340 0.000 0.000 0.269 79 L C -0.227 176.666 176.870 0.038 0.000 1.005 79 L CA -0.953 53.934 54.840 0.078 0.000 0.819 79 L CB 2.220 44.315 42.059 0.060 0.000 1.311 79 L HN 0.833 nan 8.230 nan 0.000 0.423 80 E N 3.144 123.368 120.200 0.040 0.000 2.115 80 E HA 0.249 4.599 4.350 0.000 0.000 0.282 80 E C -0.732 175.877 176.600 0.014 0.000 0.987 80 E CA -0.589 55.824 56.400 0.021 0.000 0.797 80 E CB 0.911 30.624 29.700 0.022 0.000 1.086 80 E HN 0.365 nan 8.360 nan 0.000 0.397 81 K N 2.012 122.415 120.400 0.005 0.000 2.156 81 K HA 0.058 4.378 4.320 0.000 0.000 0.242 81 K C 1.138 177.741 176.600 0.004 0.000 1.033 81 K CA 0.123 56.412 56.287 0.003 0.000 0.878 81 K CB 0.391 32.889 32.500 -0.002 0.000 1.057 81 K HN 0.505 nan 8.250 nan 0.000 0.505 82 T N 1.008 115.564 114.554 0.003 0.000 2.821 82 T HA -0.154 4.196 4.350 0.000 0.000 0.267 82 T C 1.318 176.019 174.700 0.002 0.000 1.046 82 T CA 1.939 64.041 62.100 0.003 0.000 1.139 82 T CB -0.391 68.478 68.868 0.002 0.000 0.871 82 T HN 0.725 nan 8.240 nan 0.000 0.454 83 D N 0.573 120.973 120.400 0.000 0.000 2.224 83 D HA 0.179 4.819 4.640 0.000 0.000 0.205 83 D C 1.642 177.942 176.300 0.000 0.000 0.965 83 D CA 1.170 55.170 54.000 -0.000 0.000 0.852 83 D CB -0.451 40.349 40.800 -0.001 0.000 0.947 83 D HN 0.511 nan 8.370 nan 0.000 0.494 84 G N -0.100 108.700 108.800 0.000 0.000 2.545 84 G HA2 -0.251 3.709 3.960 0.000 0.000 0.195 84 G HA3 -0.251 3.709 3.960 0.000 0.000 0.195 84 G C 0.039 174.939 174.900 -0.000 0.000 1.009 84 G CA -0.028 45.073 45.100 0.001 0.000 0.703 84 G HN 0.568 nan 8.290 nan 0.000 0.479 85 E N 1.288 121.487 120.200 -0.003 0.000 2.467 85 E HA 0.239 4.589 4.350 0.000 0.000 0.264 85 E C -0.169 176.426 176.600 -0.008 0.000 1.020 85 E CA 0.316 56.712 56.400 -0.007 0.000 0.945 85 E CB 0.324 30.018 29.700 -0.010 0.000 0.942 85 E HN 0.411 nan 8.360 nan 0.000 0.449 86 E N 3.728 123.921 120.200 -0.012 0.000 2.113 86 E HA 0.282 4.632 4.350 0.000 0.000 0.273 86 E C -0.868 175.709 176.600 -0.037 0.000 0.924 86 E CA -0.846 55.545 56.400 -0.015 0.000 0.764 86 E CB 1.204 30.900 29.700 -0.008 0.000 1.104 86 E HN 0.415 nan 8.360 nan 0.000 0.406 87 V N 2.124 122.010 119.914 -0.047 0.000 2.881 87 V HA 0.718 4.838 4.120 0.000 0.000 0.316 87 V C -2.517 173.497 176.094 -0.132 0.000 1.070 87 V CA -2.567 59.678 62.300 -0.092 0.000 0.976 87 V CB 1.425 33.200 31.823 -0.079 0.000 1.038 87 V HN 0.574 nan 8.190 nan 0.000 0.446 88 P HA 0.293 nan 4.420 nan 0.000 0.275 88 P C -1.054 176.103 177.300 -0.238 0.000 1.227 88 P CA -0.285 62.628 63.100 -0.311 0.000 0.781 88 P CB 1.017 32.340 31.700 -0.628 0.000 0.906 89 R N 4.606 124.988 120.500 -0.197 0.000 2.215 89 R HA 0.444 4.784 4.340 0.000 0.000 0.337 89 R C -2.505 173.748 176.300 -0.078 0.000 1.010 89 R CA -2.204 53.818 56.100 -0.130 0.000 0.871 89 R CB -0.458 29.732 30.300 -0.183 0.000 1.134 89 R HN 0.274 nan 8.270 nan 0.000 0.477 90 P HA -0.026 nan 4.420 nan 0.000 0.265 90 P C -0.957 176.352 177.300 0.015 0.000 1.187 90 P CA 0.311 63.476 63.100 0.109 0.000 0.766 90 P CB 0.531 32.293 31.700 0.103 0.000 0.820 91 L N 1.918 123.139 121.223 -0.003 0.000 2.370 91 L HA 0.455 4.795 4.340 0.000 0.000 0.266 91 L C 0.230 177.090 176.870 -0.017 0.000 1.002 91 L CA -0.941 53.889 54.840 -0.018 0.000 0.818 91 L CB 1.930 43.968 42.059 -0.035 0.000 1.325 91 L HN 0.273 nan 8.230 nan 0.000 0.418 92 D N 0.622 121.018 120.400 -0.007 0.000 2.264 92 D HA 0.059 4.699 4.640 0.000 0.000 0.250 92 D C 1.158 177.453 176.300 -0.009 0.000 1.113 92 D CA -0.087 53.907 54.000 -0.009 0.000 0.871 92 D CB 2.047 42.846 40.800 -0.001 0.000 1.167 92 D HN 0.742 nan 8.370 nan 0.000 0.447 93 T N 0.290 114.836 114.554 -0.014 0.000 2.849 93 T HA -0.214 4.136 4.350 0.000 0.000 0.270 93 T C 1.850 176.548 174.700 -0.003 0.000 1.066 93 T CA 1.553 63.647 62.100 -0.011 0.000 1.130 93 T CB -0.149 68.710 68.868 -0.014 0.000 0.864 93 T HN 0.278 nan 8.240 nan 0.000 0.481 94 S N 1.849 117.548 115.700 -0.002 0.000 2.440 94 S HA -0.119 4.351 4.470 0.000 0.000 0.238 94 S C 1.629 176.234 174.600 0.008 0.000 1.010 94 S CA 1.070 59.272 58.200 0.003 0.000 0.972 94 S CB -0.705 62.497 63.200 0.002 0.000 0.774 94 S HN 0.600 nan 8.310 nan 0.000 0.501 95 N N 0.491 119.197 118.700 0.011 0.000 2.270 95 N HA 0.254 4.994 4.740 0.000 0.000 0.198 95 N C -0.345 175.177 175.510 0.020 0.000 1.117 95 N CA 0.080 53.142 53.050 0.019 0.000 0.845 95 N CB 0.975 39.478 38.487 0.027 0.000 0.980 95 N HN 0.244 nan 8.380 nan 0.000 0.486 96 V N 0.220 120.141 119.914 0.012 0.000 3.113 96 V HA 0.528 4.648 4.120 0.000 0.000 0.316 96 V C -0.735 175.365 176.094 0.011 0.000 1.125 96 V CA -0.925 61.382 62.300 0.012 0.000 1.026 96 V CB 3.120 34.946 31.823 0.004 0.000 1.080 96 V HN 0.032 nan 8.190 nan 0.000 0.444 97 R N 2.175 122.682 120.500 0.012 0.000 2.533 97 R HA 0.564 4.904 4.340 0.000 0.000 0.288 97 R C -2.043 174.264 176.300 0.011 0.000 1.039 97 R CA -0.477 55.630 56.100 0.012 0.000 0.909 97 R CB 1.989 32.299 30.300 0.016 0.000 1.195 97 R HN 0.510 nan 8.270 nan 0.000 0.438 98 V N 4.262 124.181 119.914 0.009 0.000 2.470 98 V HA 0.097 4.217 4.120 0.000 0.000 0.276 98 V C 1.418 177.522 176.094 0.017 0.000 1.040 98 V CA 0.376 62.681 62.300 0.007 0.000 1.008 98 V CB 1.085 32.907 31.823 -0.002 0.000 0.990 98 V HN 0.996 nan 8.190 nan 0.000 0.477 99 T N -0.801 113.764 114.554 0.018 0.000 3.023 99 T HA 0.180 4.530 4.350 0.000 0.000 0.253 99 T C 0.233 174.950 174.700 0.029 0.000 1.038 99 T CA 0.051 62.166 62.100 0.025 0.000 0.962 99 T CB 0.298 69.179 68.868 0.022 0.000 1.018 99 T HN 0.642 nan 8.240 nan 0.000 0.521 100 D N 0.349 120.764 120.400 0.024 0.000 2.871 100 D HA 0.308 4.948 4.640 0.000 0.000 0.209 100 D C -1.174 175.133 176.300 0.013 0.000 1.292 100 D CA -0.442 53.574 54.000 0.027 0.000 0.869 100 D CB 1.915 42.728 40.800 0.023 0.000 1.663 100 D HN 0.195 nan 8.370 nan 0.000 0.557 101 L N 1.966 123.197 121.223 0.013 0.000 2.360 101 L HA 0.399 4.739 4.340 0.000 0.000 0.271 101 L C 0.441 177.303 176.870 -0.012 0.000 1.057 101 L CA -0.753 54.075 54.840 -0.019 0.000 0.803 101 L CB 1.300 43.320 42.059 -0.066 0.000 1.207 101 L HN 0.333 nan 8.230 nan 0.000 0.445 102 D N 2.632 123.017 120.400 -0.026 0.000 2.427 102 D HA 0.251 4.891 4.640 0.000 0.000 0.226 102 D C -0.093 176.190 176.300 -0.028 0.000 1.076 102 D CA -0.269 53.720 54.000 -0.018 0.000 0.849 102 D CB 1.228 42.019 40.800 -0.016 0.000 1.052 102 D HN 0.398 nan 8.370 nan 0.000 0.515 103 L N 3.272 124.484 121.223 -0.017 0.000 2.872 103 L HA 0.228 4.568 4.340 0.000 0.000 0.245 103 L C 1.661 178.524 176.870 -0.010 0.000 1.211 103 L CA -0.243 54.585 54.840 -0.021 0.000 1.013 103 L CB 0.113 42.171 42.059 -0.003 0.000 1.326 103 L HN 0.297 nan 8.230 nan 0.000 0.525 104 E N 0.436 120.630 120.200 -0.009 0.000 2.333 104 E HA -0.198 4.152 4.350 0.000 0.000 0.200 104 E C 0.265 176.860 176.600 -0.009 0.000 1.010 104 E CA 0.842 57.238 56.400 -0.006 0.000 0.841 104 E CB 0.007 29.704 29.700 -0.005 0.000 0.757 104 E HN 0.363 nan 8.360 nan 0.000 0.508 105 D N 0.022 120.412 120.400 -0.016 0.000 2.329 105 D HA 0.053 4.693 4.640 0.000 0.000 0.232 105 D C 0.323 176.612 176.300 -0.018 0.000 1.088 105 D CA -0.176 53.813 54.000 -0.018 0.000 0.835 105 D CB 1.053 41.837 40.800 -0.026 0.000 1.078 105 D HN -0.109 nan 8.370 nan 0.000 0.495 106 E N 2.365 122.558 120.200 -0.011 0.000 2.118 106 E HA -0.196 4.154 4.350 0.000 0.000 0.195 106 E C 1.368 177.960 176.600 -0.013 0.000 0.992 106 E CA 1.030 57.425 56.400 -0.007 0.000 0.804 106 E CB 0.239 29.936 29.700 -0.004 0.000 0.741 106 E HN 0.492 nan 8.360 nan 0.000 0.458 107 K N 0.630 121.018 120.400 -0.019 0.000 2.026 107 K HA -0.144 4.176 4.320 0.000 0.000 0.208 107 K C 2.301 178.879 176.600 -0.036 0.000 1.048 107 K CA 0.922 57.194 56.287 -0.025 0.000 0.929 107 K CB -0.141 32.342 32.500 -0.029 0.000 0.713 107 K HN 0.018 nan 8.250 nan 0.000 0.439 108 R N 1.592 122.064 120.500 -0.047 0.000 2.070 108 R HA -0.192 4.148 4.340 0.000 0.000 0.232 108 R C 2.266 178.525 176.300 -0.070 0.000 1.138 108 R CA 1.873 57.932 56.100 -0.068 0.000 0.936 108 R CB -0.181 30.073 30.300 -0.076 0.000 0.839 108 R HN 0.233 nan 8.270 nan 0.000 0.429 109 E N -0.201 119.968 120.200 -0.052 0.000 2.086 109 E HA -0.250 4.100 4.350 0.000 0.000 0.200 109 E C 1.746 178.347 176.600 0.001 0.000 1.012 109 E CA 1.592 57.973 56.400 -0.031 0.000 0.812 109 E CB -0.166 29.537 29.700 0.006 0.000 0.743 109 E HN 0.495 nan 8.360 nan 0.000 0.453 110 A N 1.120 123.941 122.820 0.000 0.000 1.933 110 A HA -0.199 4.121 4.320 0.000 0.000 0.218 110 A C 2.203 179.791 177.584 0.006 0.000 1.175 110 A CA 1.571 53.615 52.037 0.011 0.000 0.628 110 A CB -0.541 18.460 19.000 0.003 0.000 0.814 110 A HN 0.226 nan 8.150 nan 0.000 0.444 111 R N -0.582 119.908 120.500 -0.017 0.000 2.066 111 R HA -0.023 4.317 4.340 0.000 0.000 0.232 111 R C 2.065 178.352 176.300 -0.020 0.000 1.131 111 R CA 1.386 57.471 56.100 -0.024 0.000 0.955 111 R CB -0.363 29.909 30.300 -0.047 0.000 0.851 111 R HN 0.538 nan 8.270 nan 0.000 0.432 112 L N 0.362 121.554 121.223 -0.053 0.000 2.017 112 L HA -0.186 4.154 4.340 0.000 0.000 0.208 112 L C 2.253 179.188 176.870 0.108 0.000 1.073 112 L CA 1.629 56.423 54.840 -0.075 0.000 0.745 112 L CB -0.357 41.492 42.059 -0.350 0.000 0.894 112 L HN 0.283 nan 8.230 nan 0.000 0.432 113 E N -0.239 120.057 120.200 0.161 0.000 2.204 113 E HA -0.102 4.248 4.350 0.000 0.000 0.194 113 E C 1.159 177.820 176.600 0.101 0.000 0.989 113 E CA 0.634 57.153 56.400 0.198 0.000 0.824 113 E CB 0.063 29.858 29.700 0.157 0.000 0.756 113 E HN 0.494 nan 8.360 nan 0.000 0.477 114 S N 0.493 116.231 115.700 0.063 0.000 2.587 114 S HA -0.068 4.402 4.470 0.000 0.000 0.260 114 S C 1.027 175.651 174.600 0.040 0.000 1.353 114 S CA 0.102 58.325 58.200 0.039 0.000 0.995 114 S CB 1.111 64.324 63.200 0.022 0.000 0.912 114 S HN 0.347 nan 8.310 nan 0.000 0.568 115 E N 0.122 120.339 120.200 0.028 0.000 2.152 115 E HA -0.007 4.343 4.350 0.000 0.000 0.195 115 E C 0.912 177.524 176.600 0.019 0.000 0.934 115 E CA 0.081 56.496 56.400 0.025 0.000 0.869 115 E CB -0.582 29.130 29.700 0.019 0.000 0.842 115 E HN 0.636 nan 8.360 nan 0.000 0.472 116 D N 1.200 121.608 120.400 0.014 0.000 2.190 116 D HA -0.097 4.543 4.640 0.000 0.000 0.200 116 D C 0.184 176.490 176.300 0.010 0.000 0.992 116 D CA 1.192 55.199 54.000 0.011 0.000 0.854 116 D CB 0.045 40.850 40.800 0.008 0.000 0.936 116 D HN 0.204 nan 8.370 nan 0.000 0.462 117 D N -0.755 119.651 120.400 0.010 0.000 2.374 117 D HA 0.293 4.933 4.640 0.000 0.000 0.239 117 D C -0.539 175.764 176.300 0.006 0.000 0.991 117 D CA -0.344 53.659 54.000 0.005 0.000 0.960 117 D CB 2.263 43.062 40.800 -0.000 0.000 1.284 117 D HN -0.043 nan 8.370 nan 0.000 0.512 118 S N -0.382 115.317 115.700 -0.002 0.000 2.599 118 S HA 0.881 5.351 4.470 0.000 0.000 0.294 118 S C -0.479 174.104 174.600 -0.030 0.000 1.094 118 S CA -0.826 57.368 58.200 -0.009 0.000 0.931 118 S CB 1.939 65.138 63.200 -0.002 0.000 1.093 118 S HN 0.513 nan 8.310 nan 0.000 0.488 119 A N 0.000 122.790 122.820 -0.051 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.992 52.037 -0.074 0.000 0.836 119 A CB 0.000 18.936 19.000 -0.107 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486