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 3ccm_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 0.000 0.000 0.593 2 K N -0.259 120.141 120.400 0.000 0.000 2.400 2 K HA 0.208 4.528 4.320 0.000 0.000 0.194 2 K C 0.122 176.722 176.600 -0.000 0.000 1.033 2 K CA -0.048 56.239 56.287 0.000 0.000 1.021 2 K CB -0.185 32.315 32.500 0.001 0.000 0.808 2 K HN 0.595 nan 8.250 nan 0.000 0.505 3 Q N 1.772 121.572 119.800 -0.000 0.000 2.293 3 Q HA 0.095 4.435 4.340 0.000 0.000 0.263 3 Q C -2.038 173.962 176.000 -0.001 0.000 1.002 3 Q CA -1.931 53.872 55.803 -0.000 0.000 0.910 3 Q CB 1.252 29.990 28.738 -0.000 0.000 1.185 3 Q HN -0.009 nan 8.270 nan 0.000 0.401 4 P HA -0.218 nan 4.420 nan 0.000 0.216 4 P C 0.267 177.566 177.300 -0.002 0.000 1.153 4 P CA 1.280 64.379 63.100 -0.001 0.000 0.858 4 P CB 0.347 32.047 31.700 -0.001 0.000 0.789 5 D N -0.675 119.724 120.400 -0.001 0.000 2.092 5 D HA -0.144 4.496 4.640 0.000 0.000 0.193 5 D C 1.844 178.142 176.300 -0.003 0.000 0.994 5 D CA 1.227 55.226 54.000 -0.002 0.000 0.828 5 D CB -0.470 40.329 40.800 -0.001 0.000 0.963 5 D HN 0.171 nan 8.370 nan 0.000 0.450 6 K N 0.088 120.487 120.400 -0.002 0.000 2.148 6 K HA -0.097 4.223 4.320 0.000 0.000 0.204 6 K C 2.137 178.735 176.600 -0.004 0.000 1.050 6 K CA 0.678 56.964 56.287 -0.003 0.000 0.942 6 K CB 0.059 32.558 32.500 -0.002 0.000 0.724 6 K HN 0.137 nan 8.250 nan 0.000 0.446 7 Q N 0.686 120.484 119.800 -0.004 0.000 2.020 7 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 7 Q C 2.089 178.085 176.000 -0.007 0.000 0.982 7 Q CA 1.523 57.323 55.803 -0.005 0.000 0.838 7 Q CB -0.125 28.610 28.738 -0.004 0.000 0.899 7 Q HN 0.306 nan 8.270 nan 0.000 0.423 8 R N 0.456 120.952 120.500 -0.006 0.000 2.115 8 R HA -0.094 4.246 4.340 0.000 0.000 0.230 8 R C 2.328 178.623 176.300 -0.008 0.000 1.111 8 R CA 1.177 57.273 56.100 -0.007 0.000 0.976 8 R CB -0.146 30.151 30.300 -0.005 0.000 0.870 8 R HN 0.135 nan 8.270 nan 0.000 0.445 9 K N 0.975 121.371 120.400 -0.007 0.000 2.026 9 K HA -0.133 4.187 4.320 0.000 0.000 0.208 9 K C 2.170 178.764 176.600 -0.010 0.000 1.048 9 K CA 1.899 58.181 56.287 -0.008 0.000 0.929 9 K CB -0.032 32.465 32.500 -0.005 0.000 0.713 9 K HN 0.163 nan 8.250 nan 0.000 0.439 10 S N 0.179 115.872 115.700 -0.011 0.000 2.419 10 S HA -0.179 4.291 4.470 0.000 0.000 0.233 10 S C 1.877 176.464 174.600 -0.021 0.000 1.016 10 S CA 1.018 59.209 58.200 -0.014 0.000 0.974 10 S CB -0.242 62.950 63.200 -0.012 0.000 0.786 10 S HN 0.417 nan 8.310 nan 0.000 0.492 11 Q N 0.649 120.437 119.800 -0.020 0.000 2.096 11 Q HA 0.141 4.481 4.340 0.000 0.000 0.197 11 Q C 2.564 178.548 176.000 -0.026 0.000 0.964 11 Q CA 0.854 56.642 55.803 -0.024 0.000 0.838 11 Q CB -0.099 28.628 28.738 -0.018 0.000 0.906 11 Q HN 0.546 nan 8.270 nan 0.000 0.444 12 R N 0.426 120.914 120.500 -0.020 0.000 2.115 12 R HA 0.015 4.355 4.340 0.000 0.000 0.226 12 R C 1.545 177.832 176.300 -0.022 0.000 1.100 12 R CA 0.836 56.924 56.100 -0.020 0.000 0.980 12 R CB 0.097 30.389 30.300 -0.014 0.000 0.875 12 R HN 0.099 nan 8.270 nan 0.000 0.445 13 R N 0.446 120.934 120.500 -0.020 0.000 2.388 13 R HA 0.248 4.588 4.340 0.000 0.000 0.247 13 R C -0.019 176.266 176.300 -0.024 0.000 0.931 13 R CA -0.234 55.855 56.100 -0.018 0.000 1.082 13 R CB 0.805 31.098 30.300 -0.011 0.000 1.135 13 R HN 0.021 nan 8.270 nan 0.000 0.525 14 A N 2.850 125.647 122.820 -0.038 0.000 2.488 14 A HA 0.248 4.568 4.320 0.000 0.000 0.249 14 A C -2.059 175.487 177.584 -0.062 0.000 1.083 14 A CA -1.055 50.948 52.037 -0.058 0.000 0.768 14 A CB 0.018 18.970 19.000 -0.079 0.000 1.017 14 A HN -0.021 nan 8.150 nan 0.000 0.496 15 P HA 0.093 nan 4.420 nan 0.000 0.271 15 P C 1.121 178.389 177.300 -0.053 0.000 1.233 15 P CA -0.449 62.646 63.100 -0.009 0.000 0.789 15 P CB 0.438 32.191 31.700 0.089 0.000 0.951 16 L N 1.077 122.298 121.223 -0.003 0.000 2.021 16 L HA -0.268 4.072 4.340 0.000 0.000 0.215 16 L C 2.523 179.338 176.870 -0.092 0.000 1.074 16 L CA 1.763 56.569 54.840 -0.056 0.000 0.760 16 L CB -0.932 41.113 42.059 -0.024 0.000 0.889 16 L HN 0.661 nan 8.230 nan 0.000 0.433 17 H N -0.512 118.540 119.070 -0.031 0.000 2.491 17 H HA -0.124 4.432 4.556 0.000 0.000 0.290 17 H C 1.364 176.755 175.328 0.104 0.000 1.050 17 H CA 1.301 57.397 56.048 0.080 0.000 1.309 17 H CB -0.193 29.626 29.762 0.095 0.000 1.392 17 H HN 0.509 nan 8.280 nan 0.000 0.554 18 E N 0.507 120.386 120.200 -0.535 0.000 2.479 18 E HA 0.089 4.439 4.350 0.000 0.000 0.193 18 E C 1.817 178.308 176.600 -0.182 0.000 1.049 18 E CA -0.278 55.891 56.400 -0.386 0.000 0.870 18 E CB 0.364 29.807 29.700 -0.429 0.000 0.944 18 E HN 0.454 nan 8.360 nan 0.000 0.492 19 R N -0.114 120.268 120.500 -0.196 0.000 2.275 19 R HA 0.033 4.373 4.340 0.000 0.000 0.199 19 R C 1.571 177.789 176.300 -0.138 0.000 0.989 19 R CA 0.279 56.279 56.100 -0.165 0.000 1.016 19 R CB 0.074 30.264 30.300 -0.184 0.000 0.918 19 R HN 0.272 nan 8.270 nan 0.000 0.473 20 H N 1.861 120.902 119.070 -0.048 0.000 2.387 20 H HA -0.124 4.432 4.556 0.000 0.000 0.299 20 H C 1.750 177.058 175.328 -0.034 0.000 1.099 20 H CA 1.522 57.551 56.048 -0.033 0.000 1.315 20 H CB 0.146 29.895 29.762 -0.021 0.000 1.380 20 H HN 0.278 nan 8.280 nan 0.000 0.513 21 K N 1.058 121.505 120.400 0.078 0.000 2.504 21 K HA -0.066 4.254 4.320 0.000 0.000 0.195 21 K C 1.328 177.932 176.600 0.008 0.000 1.036 21 K CA 0.860 57.166 56.287 0.031 0.000 0.984 21 K CB 0.076 32.583 32.500 0.012 0.000 0.788 21 K HN 0.295 nan 8.250 nan 0.000 0.488 22 Q N 1.044 120.841 119.800 -0.006 0.000 2.360 22 Q HA 0.042 4.382 4.340 0.000 0.000 0.202 22 Q C 0.628 176.624 176.000 -0.007 0.000 0.915 22 Q CA 0.303 56.097 55.803 -0.014 0.000 0.943 22 Q CB 0.993 29.712 28.738 -0.031 0.000 1.064 22 Q HN 0.339 nan 8.270 nan 0.000 0.511 23 V N -2.279 117.638 119.914 0.004 0.000 2.854 23 V HA 0.390 4.510 4.120 0.000 0.000 0.366 23 V C -0.155 175.947 176.094 0.014 0.000 1.322 23 V CA -0.647 61.658 62.300 0.008 0.000 1.243 23 V CB -0.135 31.692 31.823 0.008 0.000 1.337 23 V HN 0.054 nan 8.190 nan 0.000 0.585 24 R N 1.449 121.956 120.500 0.011 0.000 2.428 24 R HA 0.870 5.210 4.340 0.000 0.000 0.294 24 R C -0.144 176.159 176.300 0.005 0.000 1.000 24 R CA 0.289 56.394 56.100 0.008 0.000 0.960 24 R CB 1.997 32.301 30.300 0.007 0.000 1.076 24 R HN 0.583 nan 8.270 nan 0.000 0.475 25 A N 1.535 124.357 122.820 0.003 0.000 2.435 25 A HA 0.405 4.726 4.320 0.000 0.000 0.304 25 A C -0.303 177.284 177.584 0.005 0.000 1.064 25 A CA -0.620 51.420 52.037 0.005 0.000 0.727 25 A CB 1.871 20.874 19.000 0.005 0.000 1.284 25 A HN 0.579 nan 8.150 nan 0.000 0.415 26 T N 1.212 115.771 114.554 0.010 0.000 2.903 26 T HA 0.401 4.751 4.350 0.000 0.000 0.314 26 T C 0.103 174.812 174.700 0.015 0.000 1.078 26 T CA 0.333 62.441 62.100 0.013 0.000 1.114 26 T CB -0.396 68.481 68.868 0.015 0.000 0.987 26 T HN 0.404 nan 8.240 nan 0.000 0.548 27 L N 3.170 124.406 121.223 0.022 0.000 2.375 27 L HA 0.436 4.776 4.340 0.000 0.000 0.268 27 L C 1.065 177.956 176.870 0.034 0.000 1.058 27 L CA -0.931 53.928 54.840 0.031 0.000 0.803 27 L CB 1.578 43.665 42.059 0.046 0.000 1.212 27 L HN 0.784 nan 8.230 nan 0.000 0.451 28 S N 0.785 116.508 115.700 0.038 0.000 2.596 28 S HA 0.223 4.693 4.470 0.000 0.000 0.260 28 S C 1.131 175.753 174.600 0.036 0.000 1.336 28 S CA -0.099 58.121 58.200 0.034 0.000 0.993 28 S CB 1.231 64.451 63.200 0.034 0.000 0.923 28 S HN 0.715 nan 8.310 nan 0.000 0.567 29 A N 1.188 124.025 122.820 0.027 0.000 1.892 29 A HA -0.164 4.156 4.320 0.000 0.000 0.218 29 A C 1.845 179.444 177.584 0.024 0.000 1.188 29 A CA 2.037 54.087 52.037 0.023 0.000 0.631 29 A CB -1.355 17.654 19.000 0.016 0.000 0.822 29 A HN 0.896 nan 8.150 nan 0.000 0.447 30 D N 0.067 120.482 120.400 0.024 0.000 2.092 30 D HA -0.148 4.492 4.640 0.000 0.000 0.193 30 D C 1.958 178.276 176.300 0.031 0.000 0.994 30 D CA 1.366 55.377 54.000 0.018 0.000 0.828 30 D CB -0.530 40.281 40.800 0.019 0.000 0.963 30 D HN 0.456 nan 8.370 nan 0.000 0.450 31 L N 0.408 121.675 121.223 0.075 0.000 2.127 31 L HA -0.141 4.199 4.340 0.000 0.000 0.211 31 L C 2.616 179.589 176.870 0.171 0.000 1.089 31 L CA 1.021 55.959 54.840 0.163 0.000 0.757 31 L CB -0.249 41.914 42.059 0.175 0.000 0.899 31 L HN -0.012 nan 8.230 nan 0.000 0.434 32 R N -0.134 120.424 120.500 0.096 0.000 2.081 32 R HA -0.205 4.135 4.340 0.000 0.000 0.235 32 R C 2.247 178.578 176.300 0.052 0.000 1.131 32 R CA 1.551 57.699 56.100 0.079 0.000 0.960 32 R CB -0.237 30.092 30.300 0.048 0.000 0.856 32 R HN 0.233 nan 8.270 nan 0.000 0.436 33 E N 1.211 121.422 120.200 0.018 0.000 2.106 33 E HA -0.199 4.151 4.350 0.000 0.000 0.192 33 E C 1.738 178.298 176.600 -0.067 0.000 0.984 33 E CA 1.430 57.821 56.400 -0.016 0.000 0.806 33 E CB 0.016 29.703 29.700 -0.020 0.000 0.750 33 E HN 0.319 nan 8.360 nan 0.000 0.458 34 E N -1.465 118.661 120.200 -0.122 0.000 2.106 34 E HA -0.162 4.188 4.350 0.000 0.000 0.192 34 E C 0.837 177.124 176.600 -0.523 0.000 0.984 34 E CA 0.985 57.174 56.400 -0.351 0.000 0.806 34 E CB -0.026 29.378 29.700 -0.494 0.000 0.750 34 E HN 0.462 nan 8.360 nan 0.000 0.458 35 Y N -1.435 118.865 120.300 -0.001 0.000 2.481 35 Y HA 0.320 4.870 4.550 0.000 0.000 0.247 35 Y C 1.181 177.081 175.900 -0.001 0.000 1.151 35 Y CA 0.101 58.200 58.100 -0.001 0.000 1.238 35 Y CB 1.491 39.949 38.460 -0.002 0.000 1.179 35 Y HN 0.140 nan 8.280 nan 0.000 0.524 36 G N 1.171 110.027 108.800 0.093 0.000 2.198 36 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 36 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 36 G C -0.224 174.717 174.900 0.067 0.000 1.025 36 G CA 0.132 45.268 45.100 0.060 0.000 0.769 36 G HN 0.421 nan 8.290 nan 0.000 0.507 37 Q N -1.984 117.868 119.800 0.087 0.000 2.423 37 Q HA 0.611 4.951 4.340 0.000 0.000 0.278 37 Q C 0.936 176.967 176.000 0.052 0.000 1.097 37 Q CA -0.962 54.878 55.803 0.062 0.000 0.809 37 Q CB 1.683 30.457 28.738 0.060 0.000 1.391 37 Q HN 0.186 nan 8.270 nan 0.000 0.428 38 R N 0.922 121.443 120.500 0.034 0.000 2.173 38 R HA 0.064 4.404 4.340 0.000 0.000 0.208 38 R C 0.073 176.388 176.300 0.024 0.000 1.035 38 R CA 0.976 57.093 56.100 0.028 0.000 1.004 38 R CB 0.467 30.779 30.300 0.020 0.000 0.917 38 R HN 0.747 nan 8.270 nan 0.000 0.462 39 N N -1.364 117.346 118.700 0.017 0.000 2.972 39 N HA 0.326 5.066 4.740 0.000 0.000 0.262 39 N C -1.732 173.774 175.510 -0.006 0.000 1.478 39 N CA -0.830 52.225 53.050 0.008 0.000 0.841 39 N CB 2.117 40.608 38.487 0.007 0.000 1.512 39 N HN -0.102 nan 8.380 nan 0.000 0.548 40 V N -0.464 119.441 119.914 -0.015 0.000 3.216 40 V HA 0.409 4.529 4.120 0.000 0.000 0.302 40 V C -1.194 174.886 176.094 -0.025 0.000 1.286 40 V CA -0.849 61.430 62.300 -0.035 0.000 1.048 40 V CB 2.361 34.145 31.823 -0.065 0.000 1.081 40 V HN 0.742 nan 8.190 nan 0.000 0.442 41 R N 2.966 123.448 120.500 -0.031 0.000 2.248 41 R HA 0.319 4.659 4.340 0.000 0.000 0.337 41 R C -0.883 175.409 176.300 -0.014 0.000 1.085 41 R CA -0.008 56.086 56.100 -0.010 0.000 0.934 41 R CB 0.146 30.437 30.300 -0.016 0.000 1.034 41 R HN 0.584 nan 8.270 nan 0.000 0.465 42 V N 6.155 126.067 119.914 -0.003 0.000 2.557 42 V HA -0.062 4.058 4.120 0.000 0.000 0.301 42 V C 1.022 177.113 176.094 -0.004 0.000 1.026 42 V CA 0.590 62.886 62.300 -0.007 0.000 1.137 42 V CB 0.038 31.860 31.823 -0.002 0.000 0.917 42 V HN 0.685 nan 8.190 nan 0.000 0.484 43 N N 2.588 121.280 118.700 -0.014 0.000 2.404 43 N HA 0.534 5.274 4.740 0.000 0.000 0.297 43 N C -0.024 175.478 175.510 -0.013 0.000 1.163 43 N CA -0.552 52.490 53.050 -0.013 0.000 0.864 43 N CB 1.960 40.432 38.487 -0.024 0.000 1.247 43 N HN 0.721 nan 8.380 nan 0.000 0.510 44 A N 0.757 123.569 122.820 -0.012 0.000 3.048 44 A HA 0.422 4.742 4.320 0.000 0.000 0.264 44 A C 0.970 178.547 177.584 -0.011 0.000 1.796 44 A CA 0.254 52.283 52.037 -0.013 0.000 1.445 44 A CB -1.106 17.883 19.000 -0.019 0.000 1.074 44 A HN 0.856 nan 8.150 nan 0.000 0.621 45 G N -0.245 108.549 108.800 -0.010 0.000 4.397 45 G HA2 0.060 4.020 3.960 0.000 0.000 0.149 45 G HA3 0.060 4.020 3.960 0.000 0.000 0.149 45 G C -0.273 174.623 174.900 -0.007 0.000 0.854 45 G CA -0.287 44.808 45.100 -0.008 0.000 0.842 45 G HN 0.465 nan 8.290 nan 0.000 0.432 46 D N 1.582 121.976 120.400 -0.010 0.000 2.357 46 D HA 0.474 5.114 4.640 0.000 0.000 0.242 46 D C 0.084 176.383 176.300 -0.002 0.000 1.153 46 D CA 0.709 54.704 54.000 -0.009 0.000 0.918 46 D CB 1.121 41.913 40.800 -0.015 0.000 1.181 46 D HN -0.030 nan 8.370 nan 0.000 0.435 47 T N 0.447 115.002 114.554 0.002 0.000 2.867 47 T HA 0.536 4.886 4.350 0.000 0.000 0.282 47 T C -0.289 174.415 174.700 0.007 0.000 1.000 47 T CA -0.541 61.562 62.100 0.006 0.000 1.042 47 T CB 1.465 70.339 68.868 0.010 0.000 0.973 47 T HN 0.007 nan 8.240 nan 0.000 0.465 48 V N 2.635 122.553 119.914 0.007 0.000 3.007 48 V HA 0.531 4.651 4.120 0.000 0.000 0.311 48 V C -1.095 175.007 176.094 0.013 0.000 1.120 48 V CA -1.001 61.304 62.300 0.009 0.000 0.980 48 V CB 2.412 34.238 31.823 0.005 0.000 1.033 48 V HN 1.009 nan 8.190 nan 0.000 0.429 49 E N 3.188 123.399 120.200 0.018 0.000 2.187 49 E HA 0.679 5.029 4.350 0.000 0.000 0.268 49 E C -1.409 175.208 176.600 0.030 0.000 0.896 49 E CA -0.731 55.684 56.400 0.025 0.000 0.766 49 E CB 2.070 31.785 29.700 0.025 0.000 1.142 49 E HN 0.305 nan 8.360 nan 0.000 0.408 50 V N 4.955 124.894 119.914 0.042 0.000 2.555 50 V HA 0.047 4.167 4.120 0.000 0.000 0.286 50 V C 0.750 176.876 176.094 0.054 0.000 1.044 50 V CA -0.092 62.241 62.300 0.054 0.000 1.026 50 V CB 0.570 32.448 31.823 0.092 0.000 0.981 50 V HN 0.790 nan 8.190 nan 0.000 0.480 51 L N 3.972 125.222 121.223 0.046 0.000 2.858 51 L HA 0.337 4.677 4.340 0.000 0.000 0.251 51 L C 1.789 178.682 176.870 0.037 0.000 1.149 51 L CA 0.037 54.900 54.840 0.037 0.000 0.955 51 L CB 0.071 42.147 42.059 0.028 0.000 1.289 51 L HN 0.550 nan 8.230 nan 0.000 0.542 52 R N -0.261 120.268 120.500 0.048 0.000 2.622 52 R HA 0.305 4.645 4.340 0.000 0.000 0.180 52 R C 1.167 177.498 176.300 0.052 0.000 0.813 52 R CA 0.750 56.876 56.100 0.042 0.000 1.049 52 R CB -0.351 29.969 30.300 0.035 0.000 1.438 52 R HN 0.188 nan 8.270 nan 0.000 0.636 53 G N 1.175 110.026 108.800 0.084 0.000 2.441 53 G HA2 -0.090 3.870 3.960 0.000 0.000 0.258 53 G HA3 -0.090 3.870 3.960 0.000 0.000 0.258 53 G C 0.361 175.295 174.900 0.056 0.000 1.487 53 G CA 0.061 45.220 45.100 0.098 0.000 1.058 53 G HN 0.057 nan 8.290 nan 0.000 0.552 54 D N -0.682 119.728 120.400 0.017 0.000 2.347 54 D HA 0.007 4.647 4.640 0.000 0.000 0.215 54 D C 1.440 177.544 176.300 -0.326 0.000 0.976 54 D CA 0.645 54.531 54.000 -0.190 0.000 0.884 54 D CB 0.058 40.661 40.800 -0.329 0.000 0.915 54 D HN 0.230 nan 8.370 nan 0.000 0.526 55 F N 0.834 120.781 119.950 -0.004 0.000 2.639 55 F HA 0.309 4.836 4.527 0.000 0.000 0.300 55 F C 1.070 176.869 175.800 -0.001 0.000 1.109 55 F CA -0.608 57.390 58.000 -0.003 0.000 1.335 55 F CB -0.089 38.908 39.000 -0.005 0.000 1.014 55 F HN -0.248 nan 8.300 nan 0.000 0.537 56 A N 0.483 123.368 122.820 0.109 0.000 2.548 56 A HA 0.405 4.725 4.320 0.000 0.000 0.247 56 A C 1.472 179.090 177.584 0.057 0.000 1.067 56 A CA 1.012 53.092 52.037 0.073 0.000 0.757 56 A CB -0.694 18.329 19.000 0.038 0.000 0.996 56 A HN 0.943 nan 8.150 nan 0.000 0.504 57 G N 1.858 110.693 108.800 0.058 0.000 2.218 57 G HA2 -0.158 3.802 3.960 0.000 0.000 0.216 57 G HA3 -0.158 3.802 3.960 0.000 0.000 0.216 57 G C 0.005 174.937 174.900 0.053 0.000 0.994 57 G CA 0.207 45.334 45.100 0.045 0.000 0.637 57 G HN 0.795 nan 8.290 nan 0.000 0.505 58 E N 0.888 121.136 120.200 0.080 0.000 2.266 58 E HA 0.541 4.891 4.350 0.000 0.000 0.277 58 E C -0.264 176.369 176.600 0.054 0.000 1.018 58 E CA -0.295 56.152 56.400 0.079 0.000 0.840 58 E CB 1.211 30.990 29.700 0.130 0.000 1.082 58 E HN 0.471 nan 8.360 nan 0.000 0.395 59 E N 0.410 120.634 120.200 0.039 0.000 2.244 59 E HA 0.681 5.031 4.350 0.000 0.000 0.266 59 E C -0.415 176.196 176.600 0.018 0.000 0.914 59 E CA -0.850 55.566 56.400 0.026 0.000 0.794 59 E CB 2.183 31.897 29.700 0.023 0.000 1.210 59 E HN 0.605 nan 8.360 nan 0.000 0.414 60 G N 0.917 109.723 108.800 0.010 0.000 2.451 60 G HA2 0.126 4.086 3.960 0.000 0.000 0.292 60 G HA3 0.126 4.086 3.960 0.000 0.000 0.292 60 G C -1.585 173.316 174.900 0.001 0.000 1.427 60 G CA -0.787 44.315 45.100 0.003 0.000 0.792 60 G HN 0.446 nan 8.290 nan 0.000 0.498 61 E N -0.238 119.963 120.200 0.001 0.000 2.283 61 E HA 0.435 4.785 4.350 0.000 0.000 0.278 61 E C -0.075 176.526 176.600 0.001 0.000 1.027 61 E CA -0.531 55.870 56.400 0.001 0.000 0.843 61 E CB 1.375 31.076 29.700 0.003 0.000 1.062 61 E HN 0.223 nan 8.360 nan 0.000 0.401 62 V N 7.046 126.961 119.914 0.001 0.000 2.403 62 V HA -0.042 4.078 4.120 0.000 0.000 0.265 62 V C 1.245 177.342 176.094 0.006 0.000 1.034 62 V CA -0.057 62.245 62.300 0.004 0.000 1.036 62 V CB 0.259 32.081 31.823 -0.001 0.000 1.032 62 V HN 0.732 nan 8.190 nan 0.000 0.478 63 I N 3.133 123.715 120.570 0.020 0.000 2.716 63 I HA 0.109 4.279 4.170 0.000 0.000 0.259 63 I C 0.900 177.015 176.117 -0.003 0.000 1.172 63 I CA 0.886 62.198 61.300 0.019 0.000 1.478 63 I CB -0.849 37.176 38.000 0.041 0.000 1.104 63 I HN 0.738 nan 8.210 nan 0.000 0.439 64 N N -0.539 118.147 118.700 -0.024 0.000 2.405 64 N HA 0.453 5.193 4.740 0.000 0.000 0.274 64 N C -1.607 173.819 175.510 -0.140 0.000 1.170 64 N CA -0.309 52.665 53.050 -0.127 0.000 0.848 64 N CB 2.431 40.738 38.487 -0.301 0.000 1.629 64 N HN -0.263 nan 8.380 nan 0.000 0.481 65 V N 1.965 121.800 119.914 -0.132 0.000 2.462 65 V HA 0.318 4.438 4.120 0.000 0.000 0.288 65 V C -1.193 174.836 176.094 -0.109 0.000 1.020 65 V CA -0.658 61.585 62.300 -0.094 0.000 0.857 65 V CB 1.227 33.026 31.823 -0.039 0.000 1.013 65 V HN 0.740 nan 8.190 nan 0.000 0.431 66 D N 3.871 124.196 120.400 -0.125 0.000 2.359 66 D HA 0.395 5.035 4.640 0.000 0.000 0.230 66 D C 0.905 177.158 176.300 -0.079 0.000 1.118 66 D CA -0.212 53.724 54.000 -0.108 0.000 0.844 66 D CB 1.494 42.222 40.800 -0.120 0.000 1.059 66 D HN 0.390 nan 8.370 nan 0.000 0.493 67 L N 2.675 123.846 121.223 -0.087 0.000 2.217 67 L HA -0.036 4.304 4.340 0.000 0.000 0.211 67 L C 1.654 178.473 176.870 -0.086 0.000 1.107 67 L CA 0.682 55.458 54.840 -0.106 0.000 0.783 67 L CB -0.143 41.815 42.059 -0.168 0.000 0.919 67 L HN 0.470 nan 8.230 nan 0.000 0.442 68 D N 0.674 121.032 120.400 -0.069 0.000 2.104 68 D HA -0.209 4.431 4.640 0.000 0.000 0.194 68 D C 1.829 178.105 176.300 -0.040 0.000 0.994 68 D CA 1.516 55.485 54.000 -0.051 0.000 0.830 68 D CB 0.194 40.969 40.800 -0.041 0.000 0.959 68 D HN 0.111 nan 8.370 nan 0.000 0.452 69 K N -0.740 119.639 120.400 -0.035 0.000 2.358 69 K HA 0.443 4.763 4.320 0.000 0.000 0.197 69 K C 0.163 176.751 176.600 -0.020 0.000 1.025 69 K CA 0.432 56.707 56.287 -0.020 0.000 1.104 69 K CB 0.825 33.321 32.500 -0.006 0.000 0.855 69 K HN 0.140 nan 8.250 nan 0.000 0.531 70 A N 1.173 123.973 122.820 -0.034 0.000 2.466 70 A HA -0.156 4.164 4.320 0.000 0.000 0.295 70 A C -0.156 177.419 177.584 -0.015 0.000 1.465 70 A CA 0.689 52.707 52.037 -0.031 0.000 0.744 70 A CB -1.674 17.308 19.000 -0.030 0.000 1.098 70 A HN 0.163 nan 8.150 nan 0.000 0.402 71 V N 1.068 120.974 119.914 -0.013 0.000 3.159 71 V HA 0.880 5.000 4.120 0.000 0.000 0.308 71 V C -0.275 175.826 176.094 0.012 0.000 1.190 71 V CA -0.236 62.071 62.300 0.012 0.000 1.037 71 V CB 2.364 34.209 31.823 0.036 0.000 1.060 71 V HN 1.251 nan 8.190 nan 0.000 0.437 72 I N 0.264 120.865 120.570 0.052 0.000 2.828 72 I HA 0.707 4.877 4.170 0.000 0.000 0.302 72 I C -1.428 174.811 176.117 0.203 0.000 1.101 72 I CA -0.703 60.633 61.300 0.061 0.000 1.031 72 I CB 2.372 40.385 38.000 0.022 0.000 1.231 72 I HN 0.565 nan 8.210 nan 0.000 0.427 73 H N 3.900 122.941 119.070 -0.049 0.000 2.459 73 H HA 0.730 5.286 4.556 0.000 0.000 0.332 73 H C -0.771 174.518 175.328 -0.066 0.000 1.094 73 H CA -0.920 55.089 56.048 -0.064 0.000 1.224 73 H CB 2.133 31.864 29.762 -0.052 0.000 1.449 73 H HN 0.445 nan 8.280 nan 0.000 0.484 74 V N 2.569 122.487 119.914 0.007 0.000 2.656 74 V HA 0.118 4.238 4.120 0.000 0.000 0.307 74 V C 0.321 176.382 176.094 -0.054 0.000 1.051 74 V CA -1.130 61.155 62.300 -0.025 0.000 0.893 74 V CB 2.102 33.896 31.823 -0.050 0.000 0.999 74 V HN 0.779 nan 8.190 nan 0.000 0.426 75 E N 3.579 123.763 120.200 -0.027 0.000 2.652 75 E HA -0.070 4.280 4.350 0.000 0.000 0.255 75 E C 0.255 176.830 176.600 -0.042 0.000 0.952 75 E CA 0.874 57.258 56.400 -0.027 0.000 0.947 75 E CB 0.126 29.821 29.700 -0.009 0.000 0.912 75 E HN 0.748 nan 8.360 nan 0.000 0.489 76 D N 1.560 121.932 120.400 -0.046 0.000 2.792 76 D HA -0.175 4.465 4.640 0.000 0.000 0.192 76 D C -0.450 175.802 176.300 -0.080 0.000 1.007 76 D CA 0.978 54.958 54.000 -0.033 0.000 1.020 76 D CB -0.987 39.816 40.800 0.005 0.000 1.089 76 D HN 0.266 nan 8.370 nan 0.000 0.438 77 V N 2.291 122.078 119.914 -0.212 0.000 2.223 77 V HA 0.310 4.430 4.120 0.000 0.000 0.249 77 V C 0.949 176.745 176.094 -0.497 0.000 1.233 77 V CA 0.785 62.750 62.300 -0.559 0.000 1.131 77 V CB 0.508 31.970 31.823 -0.600 0.000 1.298 77 V HN 0.319 nan 8.190 nan 0.000 0.498 78 T N 2.089 116.477 114.554 -0.277 0.000 2.907 78 T HA 0.832 5.182 4.350 0.000 0.000 0.290 78 T C -0.792 173.934 174.700 0.044 0.000 1.066 78 T CA -0.861 61.164 62.100 -0.124 0.000 1.012 78 T CB 2.141 70.975 68.868 -0.057 0.000 1.184 78 T HN 0.156 nan 8.240 nan 0.000 0.522 79 L N 0.531 121.768 121.223 0.022 0.000 2.354 79 L HA 0.586 4.926 4.340 0.000 0.000 0.269 79 L C -0.059 176.830 176.870 0.031 0.000 1.005 79 L CA -0.961 53.918 54.840 0.065 0.000 0.819 79 L CB 2.195 44.281 42.059 0.046 0.000 1.311 79 L HN 0.800 nan 8.230 nan 0.000 0.423 80 E N 3.066 123.287 120.200 0.035 0.000 2.146 80 E HA 0.241 4.591 4.350 0.000 0.000 0.282 80 E C -0.750 175.858 176.600 0.013 0.000 0.989 80 E CA -0.587 55.825 56.400 0.020 0.000 0.799 80 E CB 1.053 30.766 29.700 0.021 0.000 1.088 80 E HN 0.389 nan 8.360 nan 0.000 0.397 81 K N 1.790 122.194 120.400 0.007 0.000 2.156 81 K HA 0.065 4.385 4.320 0.000 0.000 0.242 81 K C 1.177 177.780 176.600 0.005 0.000 1.033 81 K CA 0.015 56.305 56.287 0.005 0.000 0.878 81 K CB 0.488 32.989 32.500 0.002 0.000 1.057 81 K HN 0.511 nan 8.250 nan 0.000 0.505 82 T N 1.034 115.590 114.554 0.004 0.000 2.821 82 T HA -0.144 4.206 4.350 0.000 0.000 0.267 82 T C 1.151 175.853 174.700 0.003 0.000 1.046 82 T CA 1.778 63.881 62.100 0.004 0.000 1.139 82 T CB -0.314 68.556 68.868 0.003 0.000 0.871 82 T HN 0.708 nan 8.240 nan 0.000 0.454 83 D N 0.731 121.133 120.400 0.003 0.000 2.378 83 D HA 0.172 4.812 4.640 0.000 0.000 0.227 83 D C 1.560 177.861 176.300 0.003 0.000 1.012 83 D CA 0.810 54.812 54.000 0.003 0.000 0.905 83 D CB -0.698 40.103 40.800 0.003 0.000 0.895 83 D HN 0.501 nan 8.370 nan 0.000 0.532 84 G N 0.088 108.890 108.800 0.004 0.000 2.258 84 G HA2 -0.325 3.635 3.960 0.000 0.000 0.233 84 G HA3 -0.325 3.635 3.960 0.000 0.000 0.233 84 G C 0.125 175.028 174.900 0.005 0.000 1.006 84 G CA 0.125 45.228 45.100 0.005 0.000 0.620 84 G HN 0.603 nan 8.290 nan 0.000 0.511 85 E N 1.181 121.383 120.200 0.003 0.000 2.437 85 E HA 0.313 4.663 4.350 0.000 0.000 0.263 85 E C -0.113 176.488 176.600 0.001 0.000 1.030 85 E CA 0.114 56.515 56.400 0.002 0.000 0.934 85 E CB 0.264 29.964 29.700 0.001 0.000 0.943 85 E HN 0.435 nan 8.360 nan 0.000 0.444 86 E N 2.953 123.152 120.200 -0.002 0.000 2.133 86 E HA 0.288 4.638 4.350 0.000 0.000 0.274 86 E C -1.004 175.584 176.600 -0.020 0.000 0.930 86 E CA -0.776 55.620 56.400 -0.006 0.000 0.770 86 E CB 1.306 31.006 29.700 -0.002 0.000 1.104 86 E HN 0.372 nan 8.360 nan 0.000 0.403 87 V N 1.898 121.793 119.914 -0.032 0.000 2.864 87 V HA 0.714 4.834 4.120 0.000 0.000 0.314 87 V C -2.572 173.451 176.094 -0.118 0.000 1.073 87 V CA -2.590 59.672 62.300 -0.062 0.000 0.956 87 V CB 1.518 33.310 31.823 -0.051 0.000 1.023 87 V HN 0.558 nan 8.190 nan 0.000 0.435 88 P HA 0.279 nan 4.420 nan 0.000 0.271 88 P C -1.096 175.997 177.300 -0.345 0.000 1.218 88 P CA -0.237 62.653 63.100 -0.351 0.000 0.780 88 P CB 0.902 32.211 31.700 -0.652 0.000 0.901 89 R N 3.691 123.992 120.500 -0.332 0.000 2.247 89 R HA 0.454 4.794 4.340 0.000 0.000 0.329 89 R C -2.577 173.580 176.300 -0.239 0.000 1.014 89 R CA -2.504 53.453 56.100 -0.238 0.000 0.907 89 R CB -0.536 29.635 30.300 -0.215 0.000 1.146 89 R HN 0.259 nan 8.270 nan 0.000 0.499 90 P HA -0.022 nan 4.420 nan 0.000 0.264 90 P C -0.904 176.383 177.300 -0.023 0.000 1.179 90 P CA 0.330 63.410 63.100 -0.034 0.000 0.763 90 P CB 0.519 32.241 31.700 0.037 0.000 0.806 91 L N 1.717 122.944 121.223 0.007 0.000 2.370 91 L HA 0.452 4.792 4.340 0.000 0.000 0.266 91 L C 0.169 177.048 176.870 0.016 0.000 1.002 91 L CA -0.934 53.907 54.840 0.001 0.000 0.818 91 L CB 1.987 44.035 42.059 -0.019 0.000 1.325 91 L HN 0.279 nan 8.230 nan 0.000 0.418 92 D N 0.584 120.994 120.400 0.016 0.000 2.264 92 D HA 0.066 4.706 4.640 0.000 0.000 0.250 92 D C 1.136 177.444 176.300 0.012 0.000 1.113 92 D CA -0.106 53.903 54.000 0.014 0.000 0.871 92 D CB 2.044 42.853 40.800 0.014 0.000 1.167 92 D HN 0.740 nan 8.370 nan 0.000 0.447 93 T N 0.090 114.650 114.554 0.009 0.000 2.849 93 T HA -0.216 4.134 4.350 0.000 0.000 0.270 93 T C 1.765 176.471 174.700 0.010 0.000 1.066 93 T CA 1.537 63.643 62.100 0.009 0.000 1.130 93 T CB -0.277 68.595 68.868 0.006 0.000 0.864 93 T HN 0.333 nan 8.240 nan 0.000 0.481 94 S N 1.576 117.282 115.700 0.010 0.000 2.507 94 S HA -0.002 4.468 4.470 0.000 0.000 0.235 94 S C 1.593 176.202 174.600 0.015 0.000 0.988 94 S CA 0.420 58.627 58.200 0.011 0.000 0.944 94 S CB -0.508 62.698 63.200 0.010 0.000 0.762 94 S HN 0.476 nan 8.310 nan 0.000 0.526 95 N N 0.568 119.279 118.700 0.018 0.000 2.230 95 N HA 0.343 5.083 4.740 0.000 0.000 0.202 95 N C -0.488 175.037 175.510 0.025 0.000 1.119 95 N CA 0.077 53.142 53.050 0.024 0.000 0.851 95 N CB 0.963 39.469 38.487 0.031 0.000 0.990 95 N HN 0.265 nan 8.380 nan 0.000 0.497 96 V N 0.206 120.131 119.914 0.020 0.000 3.046 96 V HA 0.496 4.616 4.120 0.000 0.000 0.316 96 V C -0.404 175.700 176.094 0.016 0.000 1.104 96 V CA -0.929 61.382 62.300 0.018 0.000 1.006 96 V CB 3.306 35.137 31.823 0.013 0.000 1.058 96 V HN -0.013 nan 8.190 nan 0.000 0.440 97 R N 1.698 122.208 120.500 0.017 0.000 2.538 97 R HA 0.604 4.944 4.340 0.000 0.000 0.292 97 R C -1.886 174.423 176.300 0.015 0.000 1.008 97 R CA -0.455 55.655 56.100 0.016 0.000 0.896 97 R CB 2.012 32.323 30.300 0.019 0.000 1.187 97 R HN 0.505 nan 8.270 nan 0.000 0.440 98 V N 4.174 124.095 119.914 0.013 0.000 2.470 98 V HA 0.092 4.212 4.120 0.000 0.000 0.276 98 V C 1.422 177.527 176.094 0.019 0.000 1.040 98 V CA 0.312 62.618 62.300 0.011 0.000 1.008 98 V CB 1.046 32.870 31.823 0.001 0.000 0.990 98 V HN 1.007 nan 8.190 nan 0.000 0.477 99 T N -0.722 113.843 114.554 0.020 0.000 3.001 99 T HA 0.202 4.552 4.350 0.000 0.000 0.251 99 T C 0.255 174.973 174.700 0.030 0.000 1.040 99 T CA 0.046 62.161 62.100 0.026 0.000 0.985 99 T CB 0.356 69.238 68.868 0.023 0.000 1.011 99 T HN 0.660 nan 8.240 nan 0.000 0.509 100 D N 0.026 120.441 120.400 0.025 0.000 2.803 100 D HA 0.407 5.047 4.640 0.000 0.000 0.218 100 D C -1.490 174.818 176.300 0.013 0.000 1.245 100 D CA -0.477 53.539 54.000 0.027 0.000 0.821 100 D CB 2.486 43.300 40.800 0.023 0.000 1.626 100 D HN 0.153 nan 8.370 nan 0.000 0.487 101 L N 1.531 122.761 121.223 0.013 0.000 2.330 101 L HA 0.393 4.733 4.340 0.000 0.000 0.271 101 L C -0.007 176.856 176.870 -0.013 0.000 1.013 101 L CA -0.833 53.996 54.840 -0.018 0.000 0.816 101 L CB 1.866 43.886 42.059 -0.064 0.000 1.287 101 L HN 0.308 nan 8.230 nan 0.000 0.435 102 D N 2.806 123.191 120.400 -0.025 0.000 2.443 102 D HA 0.248 4.888 4.640 0.000 0.000 0.221 102 D C -0.194 176.089 176.300 -0.028 0.000 1.097 102 D CA -0.207 53.782 54.000 -0.018 0.000 0.865 102 D CB 1.049 41.839 40.800 -0.017 0.000 1.034 102 D HN 0.398 nan 8.370 nan 0.000 0.511 103 L N 3.404 124.617 121.223 -0.017 0.000 2.984 103 L HA 0.241 4.581 4.340 0.000 0.000 0.246 103 L C 1.653 178.518 176.870 -0.009 0.000 1.268 103 L CA -0.233 54.596 54.840 -0.019 0.000 1.054 103 L CB 0.193 42.250 42.059 -0.003 0.000 1.393 103 L HN 0.285 nan 8.230 nan 0.000 0.532 104 E N 0.250 120.444 120.200 -0.010 0.000 2.204 104 E HA -0.158 4.192 4.350 0.000 0.000 0.195 104 E C 0.408 177.003 176.600 -0.009 0.000 0.990 104 E CA 0.669 57.066 56.400 -0.006 0.000 0.821 104 E CB 0.220 29.916 29.700 -0.006 0.000 0.750 104 E HN 0.348 nan 8.360 nan 0.000 0.477 105 D N 0.315 120.705 120.400 -0.016 0.000 2.295 105 D HA 0.012 4.652 4.640 0.000 0.000 0.248 105 D C 0.421 176.711 176.300 -0.017 0.000 1.154 105 D CA 0.096 54.086 54.000 -0.018 0.000 0.857 105 D CB 1.001 41.785 40.800 -0.026 0.000 1.117 105 D HN -0.050 nan 8.370 nan 0.000 0.468 106 E N 2.553 122.746 120.200 -0.011 0.000 2.077 106 E HA -0.195 4.155 4.350 0.000 0.000 0.193 106 E C 1.468 178.061 176.600 -0.012 0.000 0.989 106 E CA 1.085 57.481 56.400 -0.007 0.000 0.800 106 E CB 0.220 29.917 29.700 -0.004 0.000 0.746 106 E HN 0.497 nan 8.360 nan 0.000 0.452 107 K N 0.578 120.967 120.400 -0.018 0.000 2.057 107 K HA -0.157 4.163 4.320 0.000 0.000 0.207 107 K C 2.303 178.882 176.600 -0.035 0.000 1.049 107 K CA 1.004 57.276 56.287 -0.024 0.000 0.931 107 K CB -0.132 32.351 32.500 -0.028 0.000 0.714 107 K HN 0.004 nan 8.250 nan 0.000 0.440 108 R N 1.496 121.969 120.500 -0.044 0.000 2.066 108 R HA -0.167 4.173 4.340 0.000 0.000 0.232 108 R C 2.216 178.476 176.300 -0.067 0.000 1.131 108 R CA 1.673 57.735 56.100 -0.064 0.000 0.955 108 R CB -0.047 30.210 30.300 -0.072 0.000 0.851 108 R HN 0.224 nan 8.270 nan 0.000 0.432 109 E N -0.179 119.994 120.200 -0.046 0.000 2.058 109 E HA -0.210 4.140 4.350 0.000 0.000 0.194 109 E C 1.740 178.344 176.600 0.006 0.000 0.997 109 E CA 1.390 57.776 56.400 -0.023 0.000 0.801 109 E CB -0.119 29.585 29.700 0.008 0.000 0.746 109 E HN 0.472 nan 8.360 nan 0.000 0.450 110 A N 1.074 123.896 122.820 0.003 0.000 1.930 110 A HA -0.164 4.156 4.320 0.000 0.000 0.217 110 A C 2.184 179.773 177.584 0.008 0.000 1.175 110 A CA 1.384 53.429 52.037 0.013 0.000 0.627 110 A CB -0.475 18.528 19.000 0.004 0.000 0.815 110 A HN 0.183 nan 8.150 nan 0.000 0.443 111 R N -0.550 119.941 120.500 -0.014 0.000 2.073 111 R HA -0.038 4.302 4.340 0.000 0.000 0.234 111 R C 2.053 178.343 176.300 -0.017 0.000 1.134 111 R CA 1.490 57.576 56.100 -0.022 0.000 0.952 111 R CB -0.386 29.886 30.300 -0.045 0.000 0.850 111 R HN 0.538 nan 8.270 nan 0.000 0.433 112 L N 0.374 121.569 121.223 -0.046 0.000 2.046 112 L HA -0.185 4.155 4.340 0.000 0.000 0.208 112 L C 2.164 179.106 176.870 0.121 0.000 1.077 112 L CA 1.537 56.339 54.840 -0.063 0.000 0.747 112 L CB -0.308 41.554 42.059 -0.327 0.000 0.896 112 L HN 0.314 nan 8.230 nan 0.000 0.432 113 E N -0.335 119.959 120.200 0.157 0.000 2.158 113 E HA -0.066 4.284 4.350 0.000 0.000 0.191 113 E C 1.101 177.760 176.600 0.098 0.000 0.982 113 E CA 0.546 57.059 56.400 0.188 0.000 0.823 113 E CB 0.067 29.859 29.700 0.153 0.000 0.766 113 E HN 0.476 nan 8.360 nan 0.000 0.468 114 S N 1.186 116.923 115.700 0.062 0.000 2.576 114 S HA -0.043 4.427 4.470 0.000 0.000 0.272 114 S C 0.962 175.585 174.600 0.039 0.000 1.352 114 S CA -0.032 58.191 58.200 0.038 0.000 1.021 114 S CB 1.174 64.388 63.200 0.023 0.000 0.887 114 S HN 0.272 nan 8.310 nan 0.000 0.542 115 E N 0.468 120.684 120.200 0.028 0.000 2.166 115 E HA -0.003 4.347 4.350 0.000 0.000 0.192 115 E C 0.982 177.594 176.600 0.019 0.000 0.967 115 E CA 0.432 56.847 56.400 0.025 0.000 0.840 115 E CB -0.322 29.389 29.700 0.018 0.000 0.795 115 E HN 0.623 nan 8.360 nan 0.000 0.470 116 D N 1.113 121.522 120.400 0.015 0.000 2.078 116 D HA -0.109 4.531 4.640 0.000 0.000 0.193 116 D C 0.109 176.416 176.300 0.011 0.000 0.990 116 D CA 1.224 55.231 54.000 0.011 0.000 0.827 116 D CB -0.097 40.708 40.800 0.009 0.000 0.975 116 D HN 0.221 nan 8.370 nan 0.000 0.451 117 D N 0.113 120.519 120.400 0.009 0.000 2.163 117 D HA 0.147 4.787 4.640 0.000 0.000 0.248 117 D C 0.098 176.401 176.300 0.005 0.000 1.035 117 D CA -0.194 53.809 54.000 0.005 0.000 0.872 117 D CB 1.743 42.543 40.800 0.000 0.000 1.183 117 D HN 0.031 nan 8.370 nan 0.000 0.445 118 S N 1.720 117.421 115.700 0.002 0.000 2.607 118 S HA 0.866 5.336 4.470 0.000 0.000 0.272 118 S C -0.074 174.514 174.600 -0.021 0.000 1.166 118 S CA -0.553 57.645 58.200 -0.002 0.000 1.021 118 S CB 1.595 64.796 63.200 0.001 0.000 1.113 118 S HN 0.668 nan 8.310 nan 0.000 0.531 119 A N 0.000 122.800 122.820 -0.033 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 52.002 52.037 -0.058 0.000 0.836 119 A CB 0.000 18.951 19.000 -0.083 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486