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 3cce_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 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 2 K N 2.286 122.686 120.400 -0.000 0.000 2.379 2 K HA 0.221 4.541 4.320 0.000 0.000 0.194 2 K C 0.101 176.701 176.600 -0.000 0.000 1.031 2 K CA -0.094 56.193 56.287 0.000 0.000 1.037 2 K CB -0.060 32.441 32.500 0.000 0.000 0.824 2 K HN 0.612 nan 8.250 nan 0.000 0.516 3 Q N 1.938 121.738 119.800 -0.000 0.000 2.286 3 Q HA 0.072 4.412 4.340 0.000 0.000 0.267 3 Q C -2.034 173.965 176.000 -0.001 0.000 1.028 3 Q CA -1.731 54.072 55.803 -0.001 0.000 0.901 3 Q CB 0.980 29.718 28.738 -0.001 0.000 1.183 3 Q HN 0.005 nan 8.270 nan 0.000 0.392 4 P HA -0.225 nan 4.420 nan 0.000 0.215 4 P C 0.459 177.758 177.300 -0.002 0.000 1.157 4 P CA 1.266 64.365 63.100 -0.001 0.000 0.874 4 P CB 0.301 32.000 31.700 -0.001 0.000 0.790 5 D N -0.811 119.588 120.400 -0.002 0.000 2.123 5 D HA -0.155 4.485 4.640 0.000 0.000 0.196 5 D C 1.847 178.145 176.300 -0.003 0.000 0.992 5 D CA 1.201 55.199 54.000 -0.002 0.000 0.833 5 D CB -0.369 40.430 40.800 -0.002 0.000 0.954 5 D HN 0.193 nan 8.370 nan 0.000 0.455 6 K N 0.021 120.420 120.400 -0.003 0.000 2.103 6 K HA -0.068 4.252 4.320 0.000 0.000 0.204 6 K C 2.147 178.744 176.600 -0.005 0.000 1.052 6 K CA 0.578 56.863 56.287 -0.003 0.000 0.945 6 K CB 0.067 32.565 32.500 -0.002 0.000 0.722 6 K HN 0.149 nan 8.250 nan 0.000 0.443 7 Q N 0.844 120.641 119.800 -0.004 0.000 1.993 7 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 7 Q C 2.137 178.132 176.000 -0.007 0.000 0.984 7 Q CA 1.529 57.329 55.803 -0.006 0.000 0.837 7 Q CB -0.263 28.473 28.738 -0.004 0.000 0.902 7 Q HN 0.287 nan 8.270 nan 0.000 0.423 8 R N 0.670 121.166 120.500 -0.006 0.000 2.105 8 R HA -0.159 4.181 4.340 0.000 0.000 0.239 8 R C 2.360 178.654 176.300 -0.009 0.000 1.135 8 R CA 1.500 57.596 56.100 -0.008 0.000 0.967 8 R CB -0.233 30.064 30.300 -0.006 0.000 0.861 8 R HN 0.185 nan 8.270 nan 0.000 0.442 9 K N 0.880 121.275 120.400 -0.008 0.000 2.026 9 K HA -0.140 4.180 4.320 0.000 0.000 0.208 9 K C 2.199 178.791 176.600 -0.012 0.000 1.048 9 K CA 1.904 58.185 56.287 -0.009 0.000 0.929 9 K CB -0.079 32.417 32.500 -0.007 0.000 0.713 9 K HN 0.166 nan 8.250 nan 0.000 0.439 10 S N 0.113 115.805 115.700 -0.013 0.000 2.419 10 S HA -0.180 4.290 4.470 0.000 0.000 0.233 10 S C 1.889 176.475 174.600 -0.024 0.000 1.016 10 S CA 1.024 59.214 58.200 -0.017 0.000 0.974 10 S CB -0.240 62.952 63.200 -0.014 0.000 0.786 10 S HN 0.444 nan 8.310 nan 0.000 0.492 11 Q N 0.752 120.539 119.800 -0.022 0.000 2.033 11 Q HA 0.132 4.472 4.340 0.000 0.000 0.196 11 Q C 2.486 178.468 176.000 -0.030 0.000 0.970 11 Q CA 0.930 56.717 55.803 -0.027 0.000 0.828 11 Q CB -0.166 28.560 28.738 -0.021 0.000 0.895 11 Q HN 0.533 nan 8.270 nan 0.000 0.440 12 R N 0.428 120.914 120.500 -0.023 0.000 2.285 12 R HA 0.002 4.342 4.340 0.000 0.000 0.213 12 R C 1.190 177.475 176.300 -0.025 0.000 1.068 12 R CA 0.682 56.769 56.100 -0.022 0.000 1.004 12 R CB 0.169 30.459 30.300 -0.016 0.000 0.873 12 R HN 0.098 nan 8.270 nan 0.000 0.467 13 R N -0.198 120.287 120.500 -0.025 0.000 2.577 13 R HA 0.269 4.609 4.340 0.000 0.000 0.344 13 R C -0.364 175.918 176.300 -0.031 0.000 1.037 13 R CA -0.258 55.828 56.100 -0.024 0.000 1.102 13 R CB 1.327 31.617 30.300 -0.016 0.000 1.313 13 R HN -0.021 nan 8.270 nan 0.000 0.561 14 A N 2.704 125.496 122.820 -0.047 0.000 2.450 14 A HA 0.329 4.649 4.320 0.000 0.000 0.255 14 A C -2.191 175.345 177.584 -0.081 0.000 1.096 14 A CA -1.169 50.825 52.037 -0.071 0.000 0.778 14 A CB 0.052 18.997 19.000 -0.091 0.000 1.031 14 A HN -0.054 nan 8.150 nan 0.000 0.494 15 P HA 0.096 nan 4.420 nan 0.000 0.269 15 P C 1.145 178.392 177.300 -0.089 0.000 1.215 15 P CA -0.382 62.698 63.100 -0.035 0.000 0.780 15 P CB 0.460 32.197 31.700 0.062 0.000 0.898 16 L N 1.679 122.884 121.223 -0.030 0.000 2.030 16 L HA -0.321 4.019 4.340 0.000 0.000 0.222 16 L C 2.571 179.355 176.870 -0.142 0.000 1.082 16 L CA 2.068 56.859 54.840 -0.083 0.000 0.785 16 L CB -1.097 40.945 42.059 -0.028 0.000 0.895 16 L HN 0.696 nan 8.230 nan 0.000 0.439 17 H N -0.338 118.710 119.070 -0.037 0.000 2.489 17 H HA -0.145 4.411 4.556 0.000 0.000 0.293 17 H C 1.534 176.942 175.328 0.135 0.000 1.066 17 H CA 1.594 57.704 56.048 0.103 0.000 1.305 17 H CB -0.310 29.521 29.762 0.115 0.000 1.386 17 H HN 0.550 nan 8.280 nan 0.000 0.551 18 E N 0.653 120.510 120.200 -0.572 0.000 2.385 18 E HA 0.053 4.403 4.350 0.000 0.000 0.194 18 E C 2.022 178.509 176.600 -0.189 0.000 1.013 18 E CA -0.231 55.938 56.400 -0.384 0.000 0.866 18 E CB 0.266 29.710 29.700 -0.426 0.000 0.832 18 E HN 0.483 nan 8.360 nan 0.000 0.500 19 R N 0.195 120.560 120.500 -0.225 0.000 2.307 19 R HA -0.011 4.329 4.340 0.000 0.000 0.199 19 R C 1.659 177.861 176.300 -0.164 0.000 1.000 19 R CA 0.379 56.367 56.100 -0.187 0.000 1.023 19 R CB -0.057 30.123 30.300 -0.200 0.000 0.908 19 R HN 0.294 nan 8.270 nan 0.000 0.473 20 H N 1.923 120.963 119.070 -0.051 0.000 2.352 20 H HA -0.124 4.432 4.556 0.000 0.000 0.299 20 H C 1.790 177.098 175.328 -0.033 0.000 1.097 20 H CA 1.539 57.568 56.048 -0.033 0.000 1.311 20 H CB 0.083 29.833 29.762 -0.020 0.000 1.377 20 H HN 0.289 nan 8.280 nan 0.000 0.504 21 K N 1.121 121.568 120.400 0.078 0.000 2.515 21 K HA -0.094 4.226 4.320 0.000 0.000 0.196 21 K C 1.369 177.973 176.600 0.007 0.000 1.038 21 K CA 0.977 57.283 56.287 0.032 0.000 0.967 21 K CB -0.026 32.482 32.500 0.014 0.000 0.780 21 K HN 0.368 nan 8.250 nan 0.000 0.483 22 Q N 1.105 120.900 119.800 -0.009 0.000 2.392 22 Q HA 0.025 4.365 4.340 0.000 0.000 0.203 22 Q C 0.986 176.980 176.000 -0.011 0.000 0.917 22 Q CA 0.571 56.363 55.803 -0.018 0.000 0.939 22 Q CB 0.803 29.519 28.738 -0.036 0.000 1.063 22 Q HN 0.351 nan 8.270 nan 0.000 0.516 23 V N -2.411 117.503 119.914 0.000 0.000 2.940 23 V HA 0.370 4.490 4.120 0.000 0.000 0.366 23 V C -0.082 176.019 176.094 0.013 0.000 1.353 23 V CA -0.610 61.693 62.300 0.004 0.000 1.232 23 V CB -0.143 31.682 31.823 0.003 0.000 1.278 23 V HN 0.044 nan 8.190 nan 0.000 0.546 24 R N 1.463 121.970 120.500 0.011 0.000 2.404 24 R HA 0.861 5.201 4.340 0.000 0.000 0.291 24 R C -0.101 176.203 176.300 0.006 0.000 1.025 24 R CA 0.407 56.512 56.100 0.009 0.000 0.991 24 R CB 1.898 32.204 30.300 0.009 0.000 1.053 24 R HN 0.587 nan 8.270 nan 0.000 0.479 25 A N 1.412 124.234 122.820 0.004 0.000 2.454 25 A HA 0.422 4.742 4.320 0.000 0.000 0.302 25 A C -0.426 177.162 177.584 0.006 0.000 1.079 25 A CA -0.621 51.419 52.037 0.006 0.000 0.731 25 A CB 1.907 20.910 19.000 0.006 0.000 1.299 25 A HN 0.561 nan 8.150 nan 0.000 0.413 26 T N 1.214 115.775 114.554 0.010 0.000 2.926 26 T HA 0.438 4.788 4.350 0.000 0.000 0.307 26 T C 0.098 174.808 174.700 0.016 0.000 1.059 26 T CA 0.183 62.291 62.100 0.014 0.000 1.122 26 T CB -0.478 68.399 68.868 0.015 0.000 0.972 26 T HN 0.393 nan 8.240 nan 0.000 0.545 27 L N 3.610 124.846 121.223 0.022 0.000 2.399 27 L HA 0.396 4.736 4.340 0.000 0.000 0.266 27 L C 1.277 178.167 176.870 0.034 0.000 1.114 27 L CA -0.867 53.992 54.840 0.032 0.000 0.804 27 L CB 1.280 43.368 42.059 0.048 0.000 1.146 27 L HN 0.783 nan 8.230 nan 0.000 0.451 28 S N 1.032 116.755 115.700 0.039 0.000 2.634 28 S HA 0.235 4.705 4.470 0.000 0.000 0.254 28 S C 1.113 175.734 174.600 0.035 0.000 1.299 28 S CA -0.069 58.151 58.200 0.034 0.000 0.974 28 S CB 0.904 64.125 63.200 0.034 0.000 1.001 28 S HN 0.693 nan 8.310 nan 0.000 0.584 29 A N 0.877 123.714 122.820 0.027 0.000 1.845 29 A HA -0.103 4.217 4.320 0.000 0.000 0.215 29 A C 1.877 179.475 177.584 0.024 0.000 1.195 29 A CA 1.761 53.812 52.037 0.022 0.000 0.616 29 A CB -1.412 17.598 19.000 0.015 0.000 0.832 29 A HN 0.876 nan 8.150 nan 0.000 0.443 30 D N 0.164 120.578 120.400 0.023 0.000 2.104 30 D HA -0.151 4.489 4.640 0.000 0.000 0.194 30 D C 1.953 178.271 176.300 0.030 0.000 0.994 30 D CA 1.263 55.273 54.000 0.016 0.000 0.830 30 D CB -0.433 40.377 40.800 0.017 0.000 0.959 30 D HN 0.452 nan 8.370 nan 0.000 0.452 31 L N 0.321 121.587 121.223 0.072 0.000 2.141 31 L HA -0.098 4.242 4.340 0.000 0.000 0.209 31 L C 2.640 179.603 176.870 0.157 0.000 1.094 31 L CA 0.877 55.809 54.840 0.154 0.000 0.763 31 L CB -0.188 41.964 42.059 0.155 0.000 0.908 31 L HN -0.049 nan 8.230 nan 0.000 0.437 32 R N -0.275 120.277 120.500 0.087 0.000 2.092 32 R HA -0.179 4.161 4.340 0.000 0.000 0.231 32 R C 2.209 178.537 176.300 0.046 0.000 1.119 32 R CA 1.233 57.375 56.100 0.070 0.000 0.970 32 R CB -0.106 30.220 30.300 0.044 0.000 0.864 32 R HN 0.199 nan 8.270 nan 0.000 0.440 33 E N 1.132 121.343 120.200 0.018 0.000 2.072 33 E HA -0.187 4.163 4.350 0.000 0.000 0.190 33 E C 1.725 178.292 176.600 -0.056 0.000 0.982 33 E CA 1.419 57.812 56.400 -0.013 0.000 0.803 33 E CB 0.053 29.742 29.700 -0.018 0.000 0.755 33 E HN 0.286 nan 8.360 nan 0.000 0.453 34 E N -1.349 118.788 120.200 -0.105 0.000 2.047 34 E HA -0.174 4.176 4.350 0.000 0.000 0.191 34 E C 1.225 177.574 176.600 -0.420 0.000 0.987 34 E CA 1.149 57.367 56.400 -0.304 0.000 0.799 34 E CB -0.117 29.311 29.700 -0.452 0.000 0.752 34 E HN 0.436 nan 8.360 nan 0.000 0.449 35 Y N -1.071 119.229 120.300 -0.000 0.000 2.449 35 Y HA 0.300 4.850 4.550 0.000 0.000 0.254 35 Y C 1.138 177.038 175.900 -0.001 0.000 1.140 35 Y CA 0.175 58.275 58.100 -0.001 0.000 1.272 35 Y CB 1.281 39.740 38.460 -0.001 0.000 1.114 35 Y HN 0.182 nan 8.280 nan 0.000 0.525 36 G N 1.343 110.204 108.800 0.101 0.000 2.272 36 G HA2 -0.250 3.710 3.960 0.000 0.000 0.280 36 G HA3 -0.250 3.710 3.960 0.000 0.000 0.280 36 G C -0.320 174.622 174.900 0.070 0.000 1.067 36 G CA 0.114 45.252 45.100 0.064 0.000 0.902 36 G HN 0.416 nan 8.290 nan 0.000 0.500 37 Q N -2.192 117.657 119.800 0.081 0.000 2.501 37 Q HA 0.615 4.955 4.340 0.000 0.000 0.288 37 Q C 0.943 176.972 176.000 0.049 0.000 1.051 37 Q CA -1.003 54.834 55.803 0.058 0.000 0.788 37 Q CB 1.466 30.237 28.738 0.055 0.000 1.469 37 Q HN 0.182 nan 8.270 nan 0.000 0.416 38 R N 0.274 120.793 120.500 0.032 0.000 2.225 38 R HA 0.140 4.480 4.340 0.000 0.000 0.194 38 R C 0.051 176.364 176.300 0.023 0.000 0.957 38 R CA 0.781 56.898 56.100 0.027 0.000 1.042 38 R CB 0.541 30.853 30.300 0.020 0.000 1.004 38 R HN 0.715 nan 8.270 nan 0.000 0.509 39 N N -1.256 117.454 118.700 0.017 0.000 3.204 39 N HA 0.362 5.102 4.740 0.000 0.000 0.285 39 N C -1.705 173.802 175.510 -0.005 0.000 1.536 39 N CA -0.802 52.253 53.050 0.008 0.000 0.832 39 N CB 2.245 40.736 38.487 0.007 0.000 1.645 39 N HN -0.100 nan 8.380 nan 0.000 0.586 40 V N -0.505 119.401 119.914 -0.013 0.000 3.177 40 V HA 0.325 4.445 4.120 0.000 0.000 0.287 40 V C -1.167 174.914 176.094 -0.021 0.000 1.465 40 V CA -0.885 61.397 62.300 -0.030 0.000 1.020 40 V CB 2.314 34.101 31.823 -0.061 0.000 1.152 40 V HN 0.815 nan 8.190 nan 0.000 0.448 41 R N 3.669 124.156 120.500 -0.023 0.000 2.402 41 R HA 0.360 4.701 4.340 0.000 0.000 0.331 41 R C -0.701 175.594 176.300 -0.008 0.000 1.040 41 R CA -0.159 55.940 56.100 -0.001 0.000 0.980 41 R CB 0.446 30.751 30.300 0.009 0.000 0.967 41 R HN 0.650 nan 8.270 nan 0.000 0.440 42 V N 5.879 125.793 119.914 -0.001 0.000 2.584 42 V HA -0.090 4.030 4.120 0.000 0.000 0.303 42 V C 0.775 176.868 176.094 -0.001 0.000 1.035 42 V CA 0.699 62.996 62.300 -0.005 0.000 1.172 42 V CB 0.240 32.063 31.823 -0.000 0.000 0.896 42 V HN 0.832 nan 8.190 nan 0.000 0.486 43 N N 2.999 121.692 118.700 -0.011 0.000 2.459 43 N HA 0.461 5.201 4.740 0.000 0.000 0.288 43 N C 0.848 176.354 175.510 -0.008 0.000 1.186 43 N CA -0.165 52.880 53.050 -0.009 0.000 0.917 43 N CB 1.989 40.464 38.487 -0.019 0.000 1.219 43 N HN 0.659 nan 8.380 nan 0.000 0.525 44 A N 0.426 123.242 122.820 -0.007 0.000 2.248 44 A HA 0.042 4.362 4.320 0.000 0.000 0.210 44 A C 1.521 179.102 177.584 -0.004 0.000 1.174 44 A CA 1.373 53.407 52.037 -0.006 0.000 0.750 44 A CB -0.551 18.444 19.000 -0.008 0.000 0.780 44 A HN 0.761 nan 8.150 nan 0.000 0.478 45 G N -0.909 107.887 108.800 -0.007 0.000 2.709 45 G HA2 0.142 4.102 3.960 0.000 0.000 0.208 45 G HA3 0.142 4.102 3.960 0.000 0.000 0.208 45 G C -0.005 174.892 174.900 -0.005 0.000 1.129 45 G CA 0.015 45.111 45.100 -0.006 0.000 0.793 45 G HN 0.391 nan 8.290 nan 0.000 0.524 46 D N 1.218 121.613 120.400 -0.008 0.000 2.419 46 D HA 0.271 4.911 4.640 0.000 0.000 0.236 46 D C 0.271 176.571 176.300 -0.000 0.000 1.165 46 D CA 0.726 54.722 54.000 -0.007 0.000 0.882 46 D CB 0.772 41.565 40.800 -0.012 0.000 1.201 46 D HN -0.064 nan 8.370 nan 0.000 0.443 47 T N 0.413 114.969 114.554 0.003 0.000 2.929 47 T HA 0.597 4.947 4.350 0.000 0.000 0.284 47 T C -0.214 174.491 174.700 0.008 0.000 1.014 47 T CA -0.585 61.519 62.100 0.007 0.000 1.051 47 T CB 1.636 70.510 68.868 0.011 0.000 1.028 47 T HN 0.058 nan 8.240 nan 0.000 0.485 48 V N 1.824 121.743 119.914 0.008 0.000 3.178 48 V HA 0.511 4.631 4.120 0.000 0.000 0.302 48 V C -1.506 174.596 176.094 0.014 0.000 1.262 48 V CA -1.036 61.270 62.300 0.010 0.000 1.030 48 V CB 2.548 34.374 31.823 0.006 0.000 1.074 48 V HN 1.028 nan 8.190 nan 0.000 0.438 49 E N 2.396 122.607 120.200 0.018 0.000 2.199 49 E HA 0.677 5.027 4.350 0.000 0.000 0.265 49 E C -1.388 175.230 176.600 0.029 0.000 0.882 49 E CA -0.743 55.672 56.400 0.025 0.000 0.759 49 E CB 2.070 31.785 29.700 0.025 0.000 1.148 49 E HN 0.300 nan 8.360 nan 0.000 0.412 50 V N 5.072 125.010 119.914 0.040 0.000 2.521 50 V HA 0.003 4.123 4.120 0.000 0.000 0.286 50 V C 0.838 176.963 176.094 0.053 0.000 1.034 50 V CA 0.079 62.411 62.300 0.053 0.000 1.045 50 V CB 0.387 32.265 31.823 0.092 0.000 0.974 50 V HN 0.808 nan 8.190 nan 0.000 0.480 51 L N 4.347 125.597 121.223 0.044 0.000 2.693 51 L HA 0.299 4.639 4.340 0.000 0.000 0.235 51 L C 1.794 178.687 176.870 0.038 0.000 1.127 51 L CA 0.082 54.944 54.840 0.037 0.000 0.914 51 L CB 0.025 42.101 42.059 0.028 0.000 1.193 51 L HN 0.584 nan 8.230 nan 0.000 0.502 52 R N -0.464 120.066 120.500 0.049 0.000 2.716 52 R HA 0.273 4.613 4.340 0.000 0.000 0.186 52 R C 1.137 177.471 176.300 0.057 0.000 0.830 52 R CA 0.704 56.831 56.100 0.045 0.000 1.059 52 R CB -0.463 29.858 30.300 0.037 0.000 1.531 52 R HN 0.170 nan 8.270 nan 0.000 0.633 53 G N 1.349 110.205 108.800 0.093 0.000 2.379 53 G HA2 -0.117 3.843 3.960 0.000 0.000 0.287 53 G HA3 -0.117 3.843 3.960 0.000 0.000 0.287 53 G C 0.360 175.302 174.900 0.069 0.000 1.422 53 G CA 0.088 45.261 45.100 0.120 0.000 1.081 53 G HN 0.073 nan 8.290 nan 0.000 0.569 54 D N -0.820 119.594 120.400 0.023 0.000 2.347 54 D HA 0.017 4.657 4.640 0.000 0.000 0.215 54 D C 1.414 177.503 176.300 -0.352 0.000 0.976 54 D CA 0.590 54.467 54.000 -0.206 0.000 0.884 54 D CB 0.078 40.658 40.800 -0.365 0.000 0.915 54 D HN 0.241 nan 8.370 nan 0.000 0.526 55 F N 0.752 120.699 119.950 -0.005 0.000 2.641 55 F HA 0.311 4.838 4.527 0.000 0.000 0.302 55 F C 1.124 176.923 175.800 -0.002 0.000 1.098 55 F CA -0.609 57.389 58.000 -0.005 0.000 1.318 55 F CB -0.095 38.901 39.000 -0.007 0.000 1.035 55 F HN -0.244 nan 8.300 nan 0.000 0.551 56 A N 0.375 123.263 122.820 0.113 0.000 2.546 56 A HA 0.406 4.727 4.320 0.000 0.000 0.243 56 A C 1.534 179.152 177.584 0.056 0.000 1.063 56 A CA 0.984 53.066 52.037 0.075 0.000 0.757 56 A CB -0.588 18.437 19.000 0.041 0.000 0.991 56 A HN 0.952 nan 8.150 nan 0.000 0.503 57 G N 1.395 110.227 108.800 0.054 0.000 2.232 57 G HA2 -0.179 3.781 3.960 0.000 0.000 0.226 57 G HA3 -0.179 3.781 3.960 0.000 0.000 0.226 57 G C 0.145 175.074 174.900 0.049 0.000 0.996 57 G CA 0.308 45.433 45.100 0.041 0.000 0.626 57 G HN 0.829 nan 8.290 nan 0.000 0.509 58 E N 0.935 121.179 120.200 0.074 0.000 2.343 58 E HA 0.454 4.804 4.350 0.000 0.000 0.269 58 E C -0.286 176.345 176.600 0.053 0.000 1.047 58 E CA -0.154 56.291 56.400 0.076 0.000 0.874 58 E CB 0.815 30.591 29.700 0.126 0.000 1.033 58 E HN 0.362 nan 8.360 nan 0.000 0.409 59 E N 0.370 120.594 120.200 0.040 0.000 2.212 59 E HA 0.598 4.948 4.350 0.000 0.000 0.268 59 E C -0.529 176.083 176.600 0.019 0.000 0.902 59 E CA -0.586 55.830 56.400 0.027 0.000 0.779 59 E CB 2.159 31.873 29.700 0.023 0.000 1.172 59 E HN 0.660 nan 8.360 nan 0.000 0.409 60 G N 1.405 110.212 108.800 0.011 0.000 2.576 60 G HA2 0.164 4.124 3.960 0.000 0.000 0.290 60 G HA3 0.164 4.124 3.960 0.000 0.000 0.290 60 G C -1.431 173.470 174.900 0.001 0.000 1.442 60 G CA -0.671 44.431 45.100 0.003 0.000 0.792 60 G HN 0.390 nan 8.290 nan 0.000 0.491 61 E N 0.148 120.348 120.200 0.000 0.000 2.227 61 E HA 0.433 4.783 4.350 0.000 0.000 0.282 61 E C -0.107 176.494 176.600 0.002 0.000 1.015 61 E CA -0.519 55.883 56.400 0.002 0.000 0.823 61 E CB 1.536 31.238 29.700 0.004 0.000 1.081 61 E HN 0.203 nan 8.360 nan 0.000 0.396 62 V N 6.837 126.753 119.914 0.003 0.000 2.450 62 V HA -0.068 4.052 4.120 0.000 0.000 0.281 62 V C 1.250 177.352 176.094 0.014 0.000 1.019 62 V CA 0.074 62.379 62.300 0.008 0.000 1.062 62 V CB 0.463 32.289 31.823 0.004 0.000 0.979 62 V HN 0.732 nan 8.190 nan 0.000 0.477 63 I N 3.286 123.875 120.570 0.032 0.000 2.731 63 I HA 0.159 4.329 4.170 0.000 0.000 0.260 63 I C 0.870 177.000 176.117 0.022 0.000 1.138 63 I CA 0.892 62.213 61.300 0.036 0.000 1.461 63 I CB -0.601 37.435 38.000 0.060 0.000 1.128 63 I HN 0.704 nan 8.210 nan 0.000 0.438 64 N N -0.631 118.077 118.700 0.012 0.000 2.396 64 N HA 0.488 5.228 4.740 0.000 0.000 0.275 64 N C -1.477 173.974 175.510 -0.099 0.000 1.218 64 N CA -0.289 52.711 53.050 -0.083 0.000 0.812 64 N CB 2.638 40.986 38.487 -0.232 0.000 1.592 64 N HN -0.269 nan 8.380 nan 0.000 0.480 65 V N 1.926 121.779 119.914 -0.102 0.000 2.439 65 V HA 0.277 4.397 4.120 0.000 0.000 0.277 65 V C -1.049 174.990 176.094 -0.092 0.000 1.008 65 V CA -0.810 61.444 62.300 -0.077 0.000 0.846 65 V CB 1.123 32.928 31.823 -0.030 0.000 1.031 65 V HN 0.668 nan 8.190 nan 0.000 0.441 66 D N 3.861 124.190 120.400 -0.119 0.000 2.339 66 D HA 0.295 4.935 4.640 0.000 0.000 0.241 66 D C 0.924 177.174 176.300 -0.083 0.000 1.183 66 D CA -0.037 53.899 54.000 -0.107 0.000 0.859 66 D CB 1.722 42.448 40.800 -0.123 0.000 1.067 66 D HN 0.389 nan 8.370 nan 0.000 0.484 67 L N 2.862 124.032 121.223 -0.089 0.000 2.131 67 L HA -0.086 4.254 4.340 0.000 0.000 0.206 67 L C 1.932 178.746 176.870 -0.093 0.000 1.087 67 L CA 0.504 55.278 54.840 -0.110 0.000 0.767 67 L CB -0.149 41.811 42.059 -0.165 0.000 0.917 67 L HN 0.401 nan 8.230 nan 0.000 0.441 68 D N 0.802 121.156 120.400 -0.077 0.000 2.158 68 D HA -0.225 4.415 4.640 0.000 0.000 0.197 68 D C 1.856 178.127 176.300 -0.050 0.000 0.995 68 D CA 1.624 55.588 54.000 -0.059 0.000 0.846 68 D CB 0.187 40.958 40.800 -0.048 0.000 0.941 68 D HN 0.147 nan 8.370 nan 0.000 0.456 69 K N -1.019 119.352 120.400 -0.048 0.000 2.355 69 K HA 0.463 4.783 4.320 0.000 0.000 0.198 69 K C 0.250 176.830 176.600 -0.034 0.000 1.039 69 K CA 0.487 56.753 56.287 -0.035 0.000 1.075 69 K CB 0.807 33.291 32.500 -0.026 0.000 0.870 69 K HN 0.104 nan 8.250 nan 0.000 0.540 70 A N 1.248 124.040 122.820 -0.046 0.000 2.519 70 A HA -0.144 4.176 4.320 0.000 0.000 0.297 70 A C -0.248 177.321 177.584 -0.025 0.000 1.472 70 A CA 0.641 52.653 52.037 -0.041 0.000 0.739 70 A CB -1.696 17.282 19.000 -0.038 0.000 1.096 70 A HN 0.136 nan 8.150 nan 0.000 0.414 71 V N 1.366 121.264 119.914 -0.027 0.000 3.188 71 V HA 0.860 4.980 4.120 0.000 0.000 0.305 71 V C -0.232 175.855 176.094 -0.012 0.000 1.232 71 V CA -0.185 62.111 62.300 -0.006 0.000 1.043 71 V CB 2.365 34.196 31.823 0.012 0.000 1.068 71 V HN 1.322 nan 8.190 nan 0.000 0.439 72 I N 0.346 120.932 120.570 0.028 0.000 2.934 72 I HA 0.720 4.890 4.170 0.000 0.000 0.306 72 I C -1.435 174.795 176.117 0.188 0.000 1.110 72 I CA -0.750 60.573 61.300 0.038 0.000 1.019 72 I CB 2.499 40.509 38.000 0.016 0.000 1.227 72 I HN 0.581 nan 8.210 nan 0.000 0.434 73 H N 3.093 122.132 119.070 -0.051 0.000 2.476 73 H HA 0.678 5.234 4.556 0.000 0.000 0.328 73 H C -0.779 174.509 175.328 -0.068 0.000 1.073 73 H CA -0.776 55.231 56.048 -0.067 0.000 1.229 73 H CB 2.026 31.756 29.762 -0.054 0.000 1.432 73 H HN 0.420 nan 8.280 nan 0.000 0.477 74 V N 2.813 122.718 119.914 -0.014 0.000 2.581 74 V HA 0.128 4.248 4.120 0.000 0.000 0.303 74 V C 0.479 176.532 176.094 -0.069 0.000 1.041 74 V CA -1.053 61.223 62.300 -0.040 0.000 0.907 74 V CB 2.011 33.795 31.823 -0.064 0.000 0.994 74 V HN 0.753 nan 8.190 nan 0.000 0.442 75 E N 3.190 123.368 120.200 -0.036 0.000 2.480 75 E HA -0.002 4.348 4.350 0.000 0.000 0.258 75 E C 0.102 176.675 176.600 -0.045 0.000 0.984 75 E CA 0.535 56.915 56.400 -0.034 0.000 0.930 75 E CB 0.152 29.845 29.700 -0.012 0.000 0.936 75 E HN 0.745 nan 8.360 nan 0.000 0.466 76 D N 1.604 121.975 120.400 -0.049 0.000 2.792 76 D HA -0.169 4.471 4.640 0.000 0.000 0.192 76 D C -0.493 175.771 176.300 -0.060 0.000 1.007 76 D CA 0.903 54.885 54.000 -0.030 0.000 1.020 76 D CB -1.025 39.780 40.800 0.007 0.000 1.089 76 D HN 0.255 nan 8.370 nan 0.000 0.438 77 V N 2.254 122.051 119.914 -0.195 0.000 2.276 77 V HA 0.358 4.478 4.120 0.000 0.000 0.249 77 V C 0.988 176.790 176.094 -0.487 0.000 1.160 77 V CA 0.768 62.751 62.300 -0.527 0.000 1.042 77 V CB 0.578 32.021 31.823 -0.633 0.000 1.224 77 V HN 0.317 nan 8.190 nan 0.000 0.496 78 T N 2.283 116.700 114.554 -0.229 0.000 2.864 78 T HA 0.838 5.188 4.350 0.000 0.000 0.289 78 T C -0.802 173.940 174.700 0.070 0.000 1.082 78 T CA -0.901 61.136 62.100 -0.105 0.000 1.009 78 T CB 2.122 70.960 68.868 -0.051 0.000 1.234 78 T HN 0.174 nan 8.240 nan 0.000 0.526 79 L N 0.435 121.676 121.223 0.029 0.000 2.381 79 L HA 0.559 4.899 4.340 0.000 0.000 0.268 79 L C -0.293 176.595 176.870 0.031 0.000 0.997 79 L CA -0.903 53.976 54.840 0.066 0.000 0.818 79 L CB 2.325 44.413 42.059 0.048 0.000 1.310 79 L HN 0.837 nan 8.230 nan 0.000 0.416 80 E N 3.769 123.991 120.200 0.035 0.000 2.081 80 E HA 0.233 4.583 4.350 0.000 0.000 0.281 80 E C -0.642 175.966 176.600 0.014 0.000 0.986 80 E CA -0.560 55.852 56.400 0.020 0.000 0.796 80 E CB 0.896 30.608 29.700 0.020 0.000 1.085 80 E HN 0.381 nan 8.360 nan 0.000 0.398 81 K N 2.004 122.410 120.400 0.009 0.000 2.143 81 K HA 0.061 4.381 4.320 0.000 0.000 0.239 81 K C 1.144 177.748 176.600 0.007 0.000 1.048 81 K CA 0.074 56.365 56.287 0.007 0.000 0.867 81 K CB 0.393 32.896 32.500 0.005 0.000 1.088 81 K HN 0.494 nan 8.250 nan 0.000 0.510 82 T N 1.021 115.579 114.554 0.006 0.000 2.857 82 T HA -0.126 4.224 4.350 0.000 0.000 0.266 82 T C 1.134 175.836 174.700 0.004 0.000 1.048 82 T CA 1.584 63.687 62.100 0.005 0.000 1.139 82 T CB -0.300 68.570 68.868 0.004 0.000 0.874 82 T HN 0.692 nan 8.240 nan 0.000 0.455 83 D N 1.057 121.460 120.400 0.004 0.000 2.371 83 D HA 0.128 4.768 4.640 0.000 0.000 0.234 83 D C 1.587 177.889 176.300 0.004 0.000 1.049 83 D CA 0.789 54.791 54.000 0.004 0.000 0.907 83 D CB -0.800 40.002 40.800 0.004 0.000 0.891 83 D HN 0.509 nan 8.370 nan 0.000 0.531 84 G N 0.253 109.055 108.800 0.005 0.000 2.241 84 G HA2 -0.341 3.619 3.960 0.000 0.000 0.244 84 G HA3 -0.341 3.619 3.960 0.000 0.000 0.244 84 G C 0.132 175.035 174.900 0.005 0.000 0.998 84 G CA 0.230 45.333 45.100 0.005 0.000 0.621 84 G HN 0.631 nan 8.290 nan 0.000 0.519 85 E N 0.917 121.119 120.200 0.004 0.000 2.422 85 E HA 0.391 4.741 4.350 0.000 0.000 0.260 85 E C -0.170 176.431 176.600 0.002 0.000 1.108 85 E CA -0.008 56.394 56.400 0.003 0.000 0.943 85 E CB 0.290 29.991 29.700 0.002 0.000 0.961 85 E HN 0.400 nan 8.360 nan 0.000 0.443 86 E N 2.281 122.480 120.200 -0.002 0.000 2.129 86 E HA 0.288 4.638 4.350 0.000 0.000 0.268 86 E C -1.164 175.423 176.600 -0.021 0.000 0.900 86 E CA -0.795 55.601 56.400 -0.006 0.000 0.755 86 E CB 1.494 31.193 29.700 -0.003 0.000 1.117 86 E HN 0.378 nan 8.360 nan 0.000 0.410 87 V N 1.897 121.792 119.914 -0.032 0.000 2.715 87 V HA 0.693 4.813 4.120 0.000 0.000 0.310 87 V C -2.494 173.525 176.094 -0.125 0.000 1.054 87 V CA -2.645 59.618 62.300 -0.060 0.000 0.928 87 V CB 1.421 33.221 31.823 -0.038 0.000 1.007 87 V HN 0.542 nan 8.190 nan 0.000 0.437 88 P HA 0.209 nan 4.420 nan 0.000 0.268 88 P C -0.960 176.107 177.300 -0.388 0.000 1.205 88 P CA -0.172 62.666 63.100 -0.435 0.000 0.771 88 P CB 0.852 31.999 31.700 -0.921 0.000 0.858 89 R N 4.552 124.832 120.500 -0.367 0.000 2.247 89 R HA 0.429 4.769 4.340 0.000 0.000 0.329 89 R C -2.525 173.635 176.300 -0.234 0.000 1.014 89 R CA -2.624 53.328 56.100 -0.246 0.000 0.907 89 R CB -0.677 29.473 30.300 -0.250 0.000 1.146 89 R HN 0.273 nan 8.270 nan 0.000 0.499 90 P HA -0.021 nan 4.420 nan 0.000 0.265 90 P C -0.884 176.412 177.300 -0.006 0.000 1.187 90 P CA 0.336 63.455 63.100 0.031 0.000 0.766 90 P CB 0.526 32.284 31.700 0.097 0.000 0.820 91 L N 2.046 123.274 121.223 0.009 0.000 2.354 91 L HA 0.438 4.778 4.340 0.000 0.000 0.269 91 L C 0.342 177.220 176.870 0.012 0.000 1.005 91 L CA -0.908 53.930 54.840 -0.003 0.000 0.819 91 L CB 1.869 43.911 42.059 -0.028 0.000 1.311 91 L HN 0.298 nan 8.230 nan 0.000 0.423 92 D N 0.574 120.983 120.400 0.014 0.000 2.264 92 D HA 0.045 4.685 4.640 0.000 0.000 0.250 92 D C 1.061 177.368 176.300 0.011 0.000 1.113 92 D CA -0.112 53.895 54.000 0.012 0.000 0.871 92 D CB 2.012 42.820 40.800 0.013 0.000 1.167 92 D HN 0.732 nan 8.370 nan 0.000 0.447 93 T N -0.165 114.394 114.554 0.007 0.000 2.977 93 T HA -0.173 4.177 4.350 0.000 0.000 0.271 93 T C 1.703 176.408 174.700 0.009 0.000 1.105 93 T CA 1.286 63.391 62.100 0.007 0.000 1.116 93 T CB -0.187 68.684 68.868 0.005 0.000 0.878 93 T HN 0.308 nan 8.240 nan 0.000 0.509 94 S N 1.407 117.113 115.700 0.010 0.000 2.522 94 S HA 0.054 4.524 4.470 0.000 0.000 0.227 94 S C 1.410 176.019 174.600 0.015 0.000 0.986 94 S CA 0.073 58.279 58.200 0.011 0.000 0.929 94 S CB -0.414 62.792 63.200 0.009 0.000 0.769 94 S HN 0.445 nan 8.310 nan 0.000 0.529 95 N N 0.792 119.502 118.700 0.018 0.000 2.251 95 N HA 0.389 5.129 4.740 0.000 0.000 0.217 95 N C -0.757 174.768 175.510 0.025 0.000 1.124 95 N CA 0.055 53.120 53.050 0.024 0.000 0.843 95 N CB 1.103 39.609 38.487 0.031 0.000 1.024 95 N HN 0.254 nan 8.380 nan 0.000 0.501 96 V N 0.008 119.934 119.914 0.019 0.000 3.078 96 V HA 0.473 4.593 4.120 0.000 0.000 0.311 96 V C -0.734 175.370 176.094 0.016 0.000 1.138 96 V CA -0.946 61.365 62.300 0.018 0.000 1.007 96 V CB 3.557 35.388 31.823 0.013 0.000 1.045 96 V HN -0.025 nan 8.190 nan 0.000 0.432 97 R N 1.915 122.425 120.500 0.017 0.000 2.575 97 R HA 0.677 5.017 4.340 0.000 0.000 0.293 97 R C -1.738 174.572 176.300 0.015 0.000 0.983 97 R CA -0.444 55.666 56.100 0.017 0.000 0.887 97 R CB 2.073 32.384 30.300 0.019 0.000 1.184 97 R HN 0.519 nan 8.270 nan 0.000 0.445 98 V N 4.010 123.932 119.914 0.014 0.000 2.508 98 V HA 0.096 4.216 4.120 0.000 0.000 0.281 98 V C 1.345 177.452 176.094 0.021 0.000 1.041 98 V CA 0.265 62.572 62.300 0.012 0.000 1.016 98 V CB 1.199 33.024 31.823 0.004 0.000 0.984 98 V HN 1.029 nan 8.190 nan 0.000 0.478 99 T N -0.262 114.305 114.554 0.021 0.000 2.971 99 T HA 0.246 4.596 4.350 0.000 0.000 0.252 99 T C 0.117 174.836 174.700 0.031 0.000 1.022 99 T CA 0.144 62.260 62.100 0.027 0.000 0.980 99 T CB 0.243 69.125 68.868 0.023 0.000 1.044 99 T HN 0.616 nan 8.240 nan 0.000 0.501 100 D N -0.457 119.958 120.400 0.025 0.000 2.803 100 D HA 0.579 5.219 4.640 0.000 0.000 0.218 100 D C -1.520 174.787 176.300 0.012 0.000 1.245 100 D CA -0.647 53.369 54.000 0.027 0.000 0.821 100 D CB 1.735 42.549 40.800 0.023 0.000 1.626 100 D HN 0.131 nan 8.370 nan 0.000 0.487 101 L N 1.517 122.746 121.223 0.010 0.000 2.322 101 L HA 0.537 4.877 4.340 0.000 0.000 0.269 101 L C -0.534 176.327 176.870 -0.015 0.000 1.012 101 L CA -0.917 53.910 54.840 -0.021 0.000 0.815 101 L CB 1.622 43.638 42.059 -0.071 0.000 1.295 101 L HN 0.382 nan 8.230 nan 0.000 0.438 102 D N 1.899 122.283 120.400 -0.027 0.000 2.454 102 D HA 0.292 4.932 4.640 0.000 0.000 0.225 102 D C -0.262 176.021 176.300 -0.028 0.000 1.081 102 D CA -0.136 53.853 54.000 -0.018 0.000 0.864 102 D CB 0.963 41.754 40.800 -0.016 0.000 1.040 102 D HN 0.358 nan 8.370 nan 0.000 0.517 103 L N 3.377 124.589 121.223 -0.017 0.000 2.978 103 L HA 0.265 4.605 4.340 0.000 0.000 0.239 103 L C 1.565 178.430 176.870 -0.008 0.000 1.293 103 L CA -0.168 54.661 54.840 -0.019 0.000 1.085 103 L CB 0.212 42.268 42.059 -0.004 0.000 1.432 103 L HN 0.285 nan 8.230 nan 0.000 0.512 104 E N 0.081 120.275 120.200 -0.009 0.000 2.274 104 E HA -0.130 4.220 4.350 0.000 0.000 0.194 104 E C 0.385 176.980 176.600 -0.008 0.000 0.996 104 E CA 0.493 56.890 56.400 -0.005 0.000 0.840 104 E CB 0.244 29.941 29.700 -0.005 0.000 0.772 104 E HN 0.336 nan 8.360 nan 0.000 0.491 105 D N 0.593 120.984 120.400 -0.015 0.000 2.295 105 D HA 0.011 4.651 4.640 0.000 0.000 0.248 105 D C 0.391 176.681 176.300 -0.017 0.000 1.154 105 D CA 0.088 54.077 54.000 -0.017 0.000 0.857 105 D CB 1.029 41.814 40.800 -0.025 0.000 1.117 105 D HN -0.059 nan 8.370 nan 0.000 0.468 106 E N 2.397 122.590 120.200 -0.011 0.000 2.150 106 E HA -0.153 4.197 4.350 0.000 0.000 0.193 106 E C 1.365 177.958 176.600 -0.012 0.000 0.985 106 E CA 0.877 57.273 56.400 -0.007 0.000 0.814 106 E CB 0.292 29.990 29.700 -0.003 0.000 0.752 106 E HN 0.487 nan 8.360 nan 0.000 0.466 107 K N 0.513 120.902 120.400 -0.018 0.000 2.148 107 K HA -0.086 4.234 4.320 0.000 0.000 0.204 107 K C 2.227 178.806 176.600 -0.035 0.000 1.050 107 K CA 0.669 56.941 56.287 -0.024 0.000 0.942 107 K CB -0.002 32.481 32.500 -0.028 0.000 0.724 107 K HN -0.019 nan 8.250 nan 0.000 0.446 108 R N 1.371 121.844 120.500 -0.044 0.000 2.075 108 R HA -0.113 4.227 4.340 0.000 0.000 0.226 108 R C 2.098 178.355 176.300 -0.071 0.000 1.114 108 R CA 1.272 57.333 56.100 -0.065 0.000 0.972 108 R CB 0.082 30.338 30.300 -0.073 0.000 0.869 108 R HN 0.184 nan 8.270 nan 0.000 0.437 109 E N 0.017 120.188 120.200 -0.048 0.000 2.077 109 E HA -0.190 4.160 4.350 0.000 0.000 0.193 109 E C 1.738 178.342 176.600 0.007 0.000 0.989 109 E CA 1.256 57.641 56.400 -0.025 0.000 0.800 109 E CB -0.076 29.630 29.700 0.010 0.000 0.746 109 E HN 0.435 nan 8.360 nan 0.000 0.452 110 A N 1.346 124.168 122.820 0.003 0.000 1.877 110 A HA -0.203 4.117 4.320 0.000 0.000 0.216 110 A C 2.225 179.814 177.584 0.009 0.000 1.186 110 A CA 1.610 53.655 52.037 0.013 0.000 0.620 110 A CB -0.575 18.427 19.000 0.003 0.000 0.822 110 A HN 0.206 nan 8.150 nan 0.000 0.443 111 R N -0.575 119.917 120.500 -0.013 0.000 2.081 111 R HA -0.036 4.304 4.340 0.000 0.000 0.235 111 R C 2.030 178.321 176.300 -0.015 0.000 1.131 111 R CA 1.361 57.450 56.100 -0.020 0.000 0.960 111 R CB -0.351 29.924 30.300 -0.042 0.000 0.856 111 R HN 0.552 nan 8.270 nan 0.000 0.436 112 L N 0.133 121.331 121.223 -0.042 0.000 2.093 112 L HA -0.157 4.183 4.340 0.000 0.000 0.208 112 L C 1.926 178.871 176.870 0.126 0.000 1.085 112 L CA 1.491 56.294 54.840 -0.062 0.000 0.755 112 L CB -0.213 41.650 42.059 -0.327 0.000 0.904 112 L HN 0.300 nan 8.230 nan 0.000 0.435 113 E N -0.558 119.736 120.200 0.157 0.000 2.250 113 E HA -0.029 4.321 4.350 0.000 0.000 0.192 113 E C 0.952 177.607 176.600 0.092 0.000 0.986 113 E CA 0.251 56.760 56.400 0.182 0.000 0.849 113 E CB 0.231 30.027 29.700 0.159 0.000 0.797 113 E HN 0.393 nan 8.360 nan 0.000 0.482 114 S N 1.353 117.088 115.700 0.058 0.000 2.560 114 S HA -0.037 4.433 4.470 0.000 0.000 0.284 114 S C 0.949 175.570 174.600 0.035 0.000 1.327 114 S CA -0.140 58.082 58.200 0.036 0.000 1.055 114 S CB 1.280 64.493 63.200 0.021 0.000 0.868 114 S HN 0.265 nan 8.310 nan 0.000 0.506 115 E N 1.288 121.504 120.200 0.026 0.000 2.230 115 E HA -0.086 4.264 4.350 0.000 0.000 0.192 115 E C 0.764 177.375 176.600 0.018 0.000 0.987 115 E CA 0.885 57.298 56.400 0.023 0.000 0.841 115 E CB -0.206 29.504 29.700 0.017 0.000 0.783 115 E HN 0.667 nan 8.360 nan 0.000 0.481 116 D N 0.653 121.061 120.400 0.014 0.000 2.183 116 D HA -0.019 4.621 4.640 0.000 0.000 0.203 116 D C 0.237 176.543 176.300 0.009 0.000 0.969 116 D CA 0.871 54.877 54.000 0.010 0.000 0.842 116 D CB 0.102 40.907 40.800 0.008 0.000 0.957 116 D HN 0.248 nan 8.370 nan 0.000 0.484 117 D N -0.672 119.733 120.400 0.009 0.000 2.525 117 D HA 0.355 4.995 4.640 0.000 0.000 0.249 117 D C -0.490 175.813 176.300 0.006 0.000 1.072 117 D CA -0.342 53.661 54.000 0.005 0.000 1.067 117 D CB 2.426 43.225 40.800 -0.001 0.000 1.282 117 D HN -0.038 nan 8.370 nan 0.000 0.587 118 S N -0.763 114.935 115.700 -0.003 0.000 2.536 118 S HA 0.782 5.252 4.470 0.000 0.000 0.271 118 S C -0.684 173.901 174.600 -0.026 0.000 1.134 118 S CA -0.860 57.335 58.200 -0.008 0.000 0.897 118 S CB 1.837 65.037 63.200 -0.000 0.000 1.094 118 S HN 0.533 nan 8.310 nan 0.000 0.473 119 A N 0.000 122.794 122.820 -0.044 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.998 52.037 -0.065 0.000 0.836 119 A CB 0.000 18.945 19.000 -0.092 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486