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 3ccs_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 -0.001 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 2 K N 1.930 122.330 120.400 -0.000 0.000 2.314 2 K HA 0.190 4.510 4.320 0.000 0.000 0.198 2 K C 0.203 176.803 176.600 -0.001 0.000 1.045 2 K CA 0.036 56.323 56.287 -0.000 0.000 0.988 2 K CB -0.202 32.298 32.500 0.000 0.000 0.783 2 K HN 0.630 nan 8.250 nan 0.000 0.484 3 Q N 1.965 121.764 119.800 -0.001 0.000 2.255 3 Q HA 0.040 4.380 4.340 0.000 0.000 0.280 3 Q C -1.978 174.021 176.000 -0.001 0.000 1.068 3 Q CA -1.471 54.332 55.803 -0.001 0.000 0.911 3 Q CB 0.821 29.559 28.738 -0.001 0.000 1.157 3 Q HN 0.063 nan 8.270 nan 0.000 0.380 4 P HA -0.188 nan 4.420 nan 0.000 0.216 4 P C 0.403 177.702 177.300 -0.002 0.000 1.150 4 P CA 1.114 64.213 63.100 -0.002 0.000 0.837 4 P CB 0.326 32.026 31.700 -0.001 0.000 0.786 5 D N -0.654 119.745 120.400 -0.002 0.000 2.104 5 D HA -0.145 4.495 4.640 0.000 0.000 0.194 5 D C 1.857 178.155 176.300 -0.003 0.000 0.994 5 D CA 1.193 55.192 54.000 -0.002 0.000 0.830 5 D CB -0.277 40.522 40.800 -0.002 0.000 0.959 5 D HN 0.143 nan 8.370 nan 0.000 0.452 6 K N 0.008 120.407 120.400 -0.003 0.000 2.062 6 K HA -0.081 4.239 4.320 0.000 0.000 0.205 6 K C 2.171 178.768 176.600 -0.005 0.000 1.051 6 K CA 0.603 56.888 56.287 -0.004 0.000 0.941 6 K CB -0.004 32.495 32.500 -0.003 0.000 0.719 6 K HN 0.136 nan 8.250 nan 0.000 0.440 7 Q N 1.002 120.800 119.800 -0.004 0.000 1.985 7 Q HA -0.174 4.166 4.340 0.000 0.000 0.207 7 Q C 2.146 178.142 176.000 -0.007 0.000 0.996 7 Q CA 1.651 57.450 55.803 -0.006 0.000 0.851 7 Q CB -0.351 28.384 28.738 -0.004 0.000 0.921 7 Q HN 0.310 nan 8.270 nan 0.000 0.418 8 R N 0.606 121.102 120.500 -0.006 0.000 2.091 8 R HA -0.155 4.185 4.340 0.000 0.000 0.238 8 R C 2.403 178.698 176.300 -0.008 0.000 1.136 8 R CA 1.477 57.573 56.100 -0.007 0.000 0.959 8 R CB -0.297 30.001 30.300 -0.005 0.000 0.856 8 R HN 0.216 nan 8.270 nan 0.000 0.437 9 K N 0.975 121.371 120.400 -0.007 0.000 2.009 9 K HA -0.165 4.155 4.320 0.000 0.000 0.210 9 K C 2.175 178.768 176.600 -0.011 0.000 1.049 9 K CA 2.116 58.398 56.287 -0.008 0.000 0.929 9 K CB -0.098 32.398 32.500 -0.006 0.000 0.714 9 K HN 0.209 nan 8.250 nan 0.000 0.440 10 S N 0.183 115.875 115.700 -0.012 0.000 2.442 10 S HA -0.159 4.311 4.470 0.000 0.000 0.236 10 S C 1.805 176.391 174.600 -0.023 0.000 1.007 10 S CA 0.957 59.147 58.200 -0.016 0.000 0.965 10 S CB -0.195 62.996 63.200 -0.015 0.000 0.773 10 S HN 0.418 nan 8.310 nan 0.000 0.504 11 Q N 0.717 120.504 119.800 -0.021 0.000 2.123 11 Q HA 0.164 4.504 4.340 0.000 0.000 0.196 11 Q C 2.433 178.417 176.000 -0.027 0.000 0.958 11 Q CA 0.688 56.475 55.803 -0.025 0.000 0.841 11 Q CB -0.111 28.616 28.738 -0.019 0.000 0.915 11 Q HN 0.534 nan 8.270 nan 0.000 0.455 12 R N 0.441 120.929 120.500 -0.020 0.000 2.189 12 R HA 0.021 4.361 4.340 0.000 0.000 0.218 12 R C 1.403 177.690 176.300 -0.021 0.000 1.074 12 R CA 0.739 56.828 56.100 -0.019 0.000 0.991 12 R CB 0.182 30.474 30.300 -0.013 0.000 0.883 12 R HN 0.074 nan 8.270 nan 0.000 0.457 13 R N -0.033 120.454 120.500 -0.022 0.000 2.468 13 R HA 0.265 4.605 4.340 0.000 0.000 0.280 13 R C -0.219 176.065 176.300 -0.027 0.000 0.963 13 R CA -0.255 55.833 56.100 -0.020 0.000 1.083 13 R CB 1.157 31.449 30.300 -0.014 0.000 1.200 13 R HN -0.005 nan 8.270 nan 0.000 0.541 14 A N 2.801 125.596 122.820 -0.041 0.000 2.488 14 A HA 0.276 4.596 4.320 0.000 0.000 0.249 14 A C -2.136 175.406 177.584 -0.070 0.000 1.083 14 A CA -1.119 50.880 52.037 -0.063 0.000 0.768 14 A CB -0.011 18.938 19.000 -0.085 0.000 1.017 14 A HN -0.045 nan 8.150 nan 0.000 0.496 15 P HA 0.039 nan 4.420 nan 0.000 0.268 15 P C 1.235 178.498 177.300 -0.061 0.000 1.208 15 P CA -0.303 62.788 63.100 -0.014 0.000 0.777 15 P CB 0.434 32.183 31.700 0.082 0.000 0.875 16 L N 1.804 123.021 121.223 -0.009 0.000 2.011 16 L HA -0.323 4.017 4.340 0.000 0.000 0.225 16 L C 2.575 179.344 176.870 -0.168 0.000 1.084 16 L CA 2.088 56.887 54.840 -0.069 0.000 0.791 16 L CB -0.957 41.090 42.059 -0.020 0.000 0.898 16 L HN 0.699 nan 8.230 nan 0.000 0.440 17 H N -0.562 118.431 119.070 -0.128 0.000 2.456 17 H HA -0.139 4.417 4.556 0.000 0.000 0.296 17 H C 1.548 176.865 175.328 -0.019 0.000 1.079 17 H CA 1.449 57.460 56.048 -0.062 0.000 1.322 17 H CB -0.441 29.373 29.762 0.086 0.000 1.388 17 H HN 0.526 nan 8.280 nan 0.000 0.538 18 E N 0.647 120.438 120.200 -0.682 0.000 2.481 18 E HA 0.035 4.385 4.350 0.000 0.000 0.195 18 E C 1.776 178.239 176.600 -0.229 0.000 1.047 18 E CA -0.191 55.935 56.400 -0.457 0.000 0.867 18 E CB 0.233 29.661 29.700 -0.453 0.000 0.858 18 E HN 0.485 nan 8.360 nan 0.000 0.513 19 R N -0.168 120.178 120.500 -0.256 0.000 2.297 19 R HA 0.030 4.370 4.340 0.000 0.000 0.197 19 R C 1.520 177.730 176.300 -0.149 0.000 0.943 19 R CA 0.170 56.158 56.100 -0.187 0.000 1.038 19 R CB 0.096 30.285 30.300 -0.186 0.000 0.957 19 R HN 0.268 nan 8.270 nan 0.000 0.484 20 H N 2.078 121.120 119.070 -0.047 0.000 2.321 20 H HA -0.120 4.436 4.556 0.000 0.000 0.300 20 H C 1.755 177.065 175.328 -0.030 0.000 1.087 20 H CA 1.542 57.574 56.048 -0.028 0.000 1.319 20 H CB 0.042 29.795 29.762 -0.015 0.000 1.379 20 H HN 0.240 nan 8.280 nan 0.000 0.501 21 K N 1.125 121.578 120.400 0.089 0.000 2.519 21 K HA -0.128 4.192 4.320 0.000 0.000 0.196 21 K C 1.425 178.034 176.600 0.014 0.000 1.041 21 K CA 1.194 57.503 56.287 0.036 0.000 0.954 21 K CB -0.067 32.441 32.500 0.013 0.000 0.774 21 K HN 0.381 nan 8.250 nan 0.000 0.480 22 Q N 0.927 120.729 119.800 0.003 0.000 2.408 22 Q HA 0.028 4.368 4.340 0.000 0.000 0.205 22 Q C 1.009 177.011 176.000 0.004 0.000 0.919 22 Q CA 0.519 56.319 55.803 -0.006 0.000 0.932 22 Q CB 0.895 29.618 28.738 -0.024 0.000 1.058 22 Q HN 0.359 nan 8.270 nan 0.000 0.517 23 V N -1.966 117.958 119.914 0.017 0.000 2.982 23 V HA 0.354 4.474 4.120 0.000 0.000 0.368 23 V C -0.043 176.065 176.094 0.022 0.000 1.350 23 V CA -0.562 61.750 62.300 0.021 0.000 1.251 23 V CB -0.309 31.531 31.823 0.028 0.000 1.284 23 V HN 0.056 nan 8.190 nan 0.000 0.533 24 R N 1.517 122.027 120.500 0.017 0.000 2.349 24 R HA 0.835 5.175 4.340 0.000 0.000 0.299 24 R C -0.064 176.240 176.300 0.008 0.000 1.027 24 R CA 0.391 56.497 56.100 0.011 0.000 0.958 24 R CB 1.805 32.111 30.300 0.010 0.000 1.047 24 R HN 0.564 nan 8.270 nan 0.000 0.468 25 A N 1.562 124.385 122.820 0.005 0.000 2.413 25 A HA 0.414 4.734 4.320 0.000 0.000 0.307 25 A C -0.326 177.262 177.584 0.006 0.000 1.087 25 A CA -0.624 51.417 52.037 0.006 0.000 0.750 25 A CB 1.877 20.880 19.000 0.007 0.000 1.296 25 A HN 0.575 nan 8.150 nan 0.000 0.423 26 T N 1.279 115.838 114.554 0.010 0.000 2.926 26 T HA 0.438 4.788 4.350 0.000 0.000 0.307 26 T C 0.130 174.839 174.700 0.014 0.000 1.059 26 T CA 0.143 62.251 62.100 0.012 0.000 1.122 26 T CB -0.454 68.422 68.868 0.014 0.000 0.972 26 T HN 0.400 nan 8.240 nan 0.000 0.545 27 L N 3.419 124.654 121.223 0.019 0.000 2.421 27 L HA 0.417 4.757 4.340 0.000 0.000 0.263 27 L C 1.213 178.102 176.870 0.032 0.000 1.122 27 L CA -0.911 53.946 54.840 0.028 0.000 0.804 27 L CB 1.272 43.356 42.059 0.042 0.000 1.150 27 L HN 0.781 nan 8.230 nan 0.000 0.457 28 S N 0.547 116.269 115.700 0.037 0.000 2.617 28 S HA 0.255 4.725 4.470 0.000 0.000 0.259 28 S C 1.017 175.639 174.600 0.036 0.000 1.301 28 S CA -0.109 58.111 58.200 0.034 0.000 0.984 28 S CB 1.163 64.384 63.200 0.035 0.000 0.954 28 S HN 0.688 nan 8.310 nan 0.000 0.572 29 A N 0.621 123.458 122.820 0.028 0.000 1.898 29 A HA -0.069 4.251 4.320 0.000 0.000 0.216 29 A C 1.817 179.416 177.584 0.025 0.000 1.181 29 A CA 1.575 53.627 52.037 0.024 0.000 0.620 29 A CB -1.116 17.893 19.000 0.016 0.000 0.819 29 A HN 0.863 nan 8.150 nan 0.000 0.442 30 D N 0.184 120.599 120.400 0.025 0.000 2.097 30 D HA -0.123 4.517 4.640 0.000 0.000 0.195 30 D C 1.964 178.285 176.300 0.035 0.000 0.989 30 D CA 1.159 55.171 54.000 0.020 0.000 0.827 30 D CB -0.338 40.474 40.800 0.021 0.000 0.966 30 D HN 0.456 nan 8.370 nan 0.000 0.456 31 L N 0.379 121.648 121.223 0.076 0.000 2.093 31 L HA -0.072 4.268 4.340 0.000 0.000 0.208 31 L C 2.610 179.579 176.870 0.164 0.000 1.085 31 L CA 0.863 55.799 54.840 0.160 0.000 0.755 31 L CB -0.216 41.938 42.059 0.158 0.000 0.904 31 L HN -0.077 nan 8.230 nan 0.000 0.435 32 R N -0.144 120.412 120.500 0.094 0.000 2.120 32 R HA -0.205 4.135 4.340 0.000 0.000 0.234 32 R C 2.187 178.519 176.300 0.055 0.000 1.123 32 R CA 1.416 57.562 56.100 0.076 0.000 0.975 32 R CB -0.155 30.173 30.300 0.046 0.000 0.866 32 R HN 0.272 nan 8.270 nan 0.000 0.446 33 E N 1.162 121.378 120.200 0.027 0.000 2.076 33 E HA -0.179 4.171 4.350 0.000 0.000 0.190 33 E C 1.741 178.309 176.600 -0.053 0.000 0.979 33 E CA 1.385 57.780 56.400 -0.008 0.000 0.807 33 E CB 0.017 29.708 29.700 -0.015 0.000 0.761 33 E HN 0.300 nan 8.360 nan 0.000 0.454 34 E N -1.425 118.712 120.200 -0.105 0.000 2.106 34 E HA -0.163 4.188 4.350 0.000 0.000 0.192 34 E C 1.057 177.394 176.600 -0.438 0.000 0.984 34 E CA 1.037 57.244 56.400 -0.323 0.000 0.806 34 E CB -0.056 29.340 29.700 -0.506 0.000 0.750 34 E HN 0.449 nan 8.360 nan 0.000 0.458 35 Y N -1.312 118.988 120.300 -0.001 0.000 2.444 35 Y HA 0.318 4.869 4.550 0.000 0.000 0.249 35 Y C 1.179 177.078 175.900 -0.001 0.000 1.134 35 Y CA 0.154 58.253 58.100 -0.001 0.000 1.261 35 Y CB 1.413 39.872 38.460 -0.002 0.000 1.143 35 Y HN 0.145 nan 8.280 nan 0.000 0.523 36 G N 1.217 110.082 108.800 0.109 0.000 2.225 36 G HA2 -0.237 3.723 3.960 0.000 0.000 0.264 36 G HA3 -0.237 3.723 3.960 0.000 0.000 0.264 36 G C -0.272 174.669 174.900 0.068 0.000 1.060 36 G CA 0.122 45.263 45.100 0.067 0.000 0.833 36 G HN 0.408 nan 8.290 nan 0.000 0.498 37 Q N -2.204 117.643 119.800 0.079 0.000 2.605 37 Q HA 0.675 5.015 4.340 0.000 0.000 0.296 37 Q C 0.997 177.024 176.000 0.046 0.000 1.056 37 Q CA -0.995 54.840 55.803 0.053 0.000 0.778 37 Q CB 1.411 30.177 28.738 0.048 0.000 1.497 37 Q HN 0.158 nan 8.270 nan 0.000 0.443 38 R N -0.076 120.442 120.500 0.030 0.000 2.250 38 R HA 0.149 4.489 4.340 0.000 0.000 0.194 38 R C 0.017 176.330 176.300 0.021 0.000 0.927 38 R CA 0.630 56.746 56.100 0.026 0.000 1.052 38 R CB 0.602 30.914 30.300 0.019 0.000 1.055 38 R HN 0.734 nan 8.270 nan 0.000 0.537 39 N N -1.073 117.636 118.700 0.014 0.000 3.204 39 N HA 0.352 5.092 4.740 0.000 0.000 0.285 39 N C -1.643 173.863 175.510 -0.008 0.000 1.536 39 N CA -0.740 52.314 53.050 0.006 0.000 0.832 39 N CB 2.206 40.697 38.487 0.006 0.000 1.645 39 N HN -0.094 nan 8.380 nan 0.000 0.586 40 V N -0.660 119.244 119.914 -0.016 0.000 3.225 40 V HA 0.355 4.476 4.120 0.000 0.000 0.293 40 V C -1.207 174.871 176.094 -0.026 0.000 1.405 40 V CA -0.917 61.362 62.300 -0.035 0.000 1.038 40 V CB 2.377 34.160 31.823 -0.066 0.000 1.123 40 V HN 0.818 nan 8.190 nan 0.000 0.447 41 R N 3.156 123.636 120.500 -0.032 0.000 2.351 41 R HA 0.434 4.774 4.340 0.000 0.000 0.318 41 R C -0.779 175.510 176.300 -0.019 0.000 1.055 41 R CA -0.194 55.898 56.100 -0.013 0.000 0.968 41 R CB 0.727 31.016 30.300 -0.019 0.000 0.974 41 R HN 0.648 nan 8.270 nan 0.000 0.439 42 V N 5.598 125.510 119.914 -0.004 0.000 2.617 42 V HA -0.051 4.069 4.120 0.000 0.000 0.304 42 V C 0.652 176.742 176.094 -0.006 0.000 1.040 42 V CA 0.565 62.861 62.300 -0.007 0.000 1.149 42 V CB 0.494 32.318 31.823 0.002 0.000 0.914 42 V HN 0.840 nan 8.190 nan 0.000 0.487 43 N N 2.653 121.344 118.700 -0.016 0.000 2.335 43 N HA 0.448 5.188 4.740 0.000 0.000 0.304 43 N C 0.550 176.054 175.510 -0.012 0.000 1.135 43 N CA -0.306 52.735 53.050 -0.015 0.000 0.817 43 N CB 2.082 40.552 38.487 -0.029 0.000 1.294 43 N HN 0.695 nan 8.380 nan 0.000 0.497 44 A N 0.649 123.463 122.820 -0.011 0.000 2.253 44 A HA 0.088 4.408 4.320 0.000 0.000 0.203 44 A C 1.334 178.913 177.584 -0.009 0.000 1.272 44 A CA 1.151 53.181 52.037 -0.011 0.000 0.847 44 A CB -0.788 18.203 19.000 -0.015 0.000 0.772 44 A HN 0.773 nan 8.150 nan 0.000 0.494 45 G N -1.278 107.515 108.800 -0.011 0.000 2.759 45 G HA2 0.146 4.106 3.960 0.000 0.000 0.197 45 G HA3 0.146 4.106 3.960 0.000 0.000 0.197 45 G C 0.076 174.971 174.900 -0.008 0.000 1.067 45 G CA 0.030 45.124 45.100 -0.010 0.000 0.742 45 G HN 0.399 nan 8.290 nan 0.000 0.651 46 D N 1.275 121.668 120.400 -0.011 0.000 2.341 46 D HA 0.234 4.874 4.640 0.000 0.000 0.233 46 D C 0.101 176.400 176.300 -0.002 0.000 1.270 46 D CA 0.914 54.908 54.000 -0.009 0.000 0.883 46 D CB 0.475 41.267 40.800 -0.015 0.000 1.207 46 D HN 0.031 nan 8.370 nan 0.000 0.471 47 T N 0.028 114.583 114.554 0.002 0.000 2.863 47 T HA 0.600 4.950 4.350 0.000 0.000 0.285 47 T C -0.218 174.486 174.700 0.007 0.000 1.009 47 T CA -0.661 61.442 62.100 0.006 0.000 0.989 47 T CB 1.680 70.554 68.868 0.009 0.000 1.004 47 T HN 0.064 nan 8.240 nan 0.000 0.455 48 V N 2.118 122.037 119.914 0.008 0.000 3.114 48 V HA 0.557 4.677 4.120 0.000 0.000 0.308 48 V C -0.995 175.107 176.094 0.015 0.000 1.168 48 V CA -1.197 61.109 62.300 0.010 0.000 1.015 48 V CB 2.441 34.269 31.823 0.007 0.000 1.050 48 V HN 1.011 nan 8.190 nan 0.000 0.433 49 E N 1.211 121.422 120.200 0.019 0.000 2.187 49 E HA 0.680 5.030 4.350 0.000 0.000 0.268 49 E C -1.409 175.209 176.600 0.030 0.000 0.896 49 E CA -0.781 55.635 56.400 0.025 0.000 0.766 49 E CB 2.142 31.857 29.700 0.025 0.000 1.142 49 E HN 0.291 nan 8.360 nan 0.000 0.408 50 V N 4.972 124.911 119.914 0.042 0.000 2.470 50 V HA 0.007 4.127 4.120 0.000 0.000 0.276 50 V C 0.907 177.032 176.094 0.052 0.000 1.040 50 V CA 0.014 62.348 62.300 0.056 0.000 1.008 50 V CB 0.378 32.259 31.823 0.097 0.000 0.990 50 V HN 0.797 nan 8.190 nan 0.000 0.477 51 L N 4.143 125.392 121.223 0.043 0.000 2.590 51 L HA 0.268 4.608 4.340 0.000 0.000 0.227 51 L C 1.925 178.815 176.870 0.034 0.000 1.099 51 L CA 0.188 55.049 54.840 0.034 0.000 0.872 51 L CB -0.020 42.055 42.059 0.026 0.000 1.088 51 L HN 0.577 nan 8.230 nan 0.000 0.479 52 R N -0.529 119.997 120.500 0.044 0.000 2.562 52 R HA 0.269 4.610 4.340 0.000 0.000 0.191 52 R C 1.117 177.444 176.300 0.046 0.000 0.835 52 R CA 0.703 56.826 56.100 0.038 0.000 1.036 52 R CB -0.341 29.978 30.300 0.032 0.000 1.437 52 R HN 0.178 nan 8.270 nan 0.000 0.654 53 G N 1.169 110.016 108.800 0.078 0.000 2.447 53 G HA2 -0.088 3.872 3.960 0.000 0.000 0.269 53 G HA3 -0.088 3.872 3.960 0.000 0.000 0.269 53 G C 0.332 175.255 174.900 0.037 0.000 1.455 53 G CA 0.031 45.187 45.100 0.092 0.000 1.061 53 G HN 0.041 nan 8.290 nan 0.000 0.545 54 D N -0.764 119.623 120.400 -0.022 0.000 2.317 54 D HA 0.003 4.643 4.640 0.000 0.000 0.211 54 D C 1.689 177.768 176.300 -0.368 0.000 0.966 54 D CA 0.645 54.506 54.000 -0.232 0.000 0.876 54 D CB 0.041 40.611 40.800 -0.384 0.000 0.927 54 D HN 0.254 nan 8.370 nan 0.000 0.519 55 F N 0.976 120.921 119.950 -0.008 0.000 2.693 55 F HA 0.289 4.816 4.527 0.000 0.000 0.303 55 F C 1.241 177.039 175.800 -0.004 0.000 1.097 55 F CA -0.547 57.449 58.000 -0.008 0.000 1.330 55 F CB -0.187 38.807 39.000 -0.011 0.000 1.067 55 F HN -0.241 nan 8.300 nan 0.000 0.565 56 A N 0.437 123.318 122.820 0.101 0.000 2.567 56 A HA 0.373 4.693 4.320 0.000 0.000 0.240 56 A C 1.555 179.170 177.584 0.051 0.000 1.053 56 A CA 1.016 53.093 52.037 0.067 0.000 0.755 56 A CB -0.668 18.352 19.000 0.034 0.000 0.978 56 A HN 0.936 nan 8.150 nan 0.000 0.507 57 G N 1.550 110.380 108.800 0.050 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 0.097 175.025 174.900 0.048 0.000 0.996 57 G CA 0.349 45.472 45.100 0.039 0.000 0.626 57 G HN 0.843 nan 8.290 nan 0.000 0.509 58 E N 0.851 121.095 120.200 0.073 0.000 2.283 58 E HA 0.546 4.896 4.350 0.000 0.000 0.271 58 E C -0.214 176.419 176.600 0.054 0.000 1.031 58 E CA -0.333 56.111 56.400 0.073 0.000 0.868 58 E CB 1.110 30.881 29.700 0.119 0.000 1.094 58 E HN 0.448 nan 8.360 nan 0.000 0.401 59 E N 0.160 120.384 120.200 0.039 0.000 2.244 59 E HA 0.656 5.006 4.350 0.000 0.000 0.266 59 E C -0.479 176.132 176.600 0.019 0.000 0.914 59 E CA -0.778 55.638 56.400 0.026 0.000 0.794 59 E CB 2.156 31.870 29.700 0.022 0.000 1.210 59 E HN 0.606 nan 8.360 nan 0.000 0.414 60 G N 0.887 109.693 108.800 0.010 0.000 2.506 60 G HA2 0.152 4.112 3.960 0.000 0.000 0.292 60 G HA3 0.152 4.112 3.960 0.000 0.000 0.292 60 G C -1.567 173.334 174.900 0.002 0.000 1.425 60 G CA -0.693 44.408 45.100 0.003 0.000 0.788 60 G HN 0.411 nan 8.290 nan 0.000 0.490 61 E N -0.053 120.147 120.200 0.001 0.000 2.227 61 E HA 0.434 4.784 4.350 0.000 0.000 0.282 61 E C -0.114 176.488 176.600 0.003 0.000 1.015 61 E CA -0.534 55.867 56.400 0.002 0.000 0.823 61 E CB 1.621 31.323 29.700 0.003 0.000 1.081 61 E HN 0.204 nan 8.360 nan 0.000 0.396 62 V N 7.101 127.017 119.914 0.004 0.000 2.420 62 V HA -0.082 4.038 4.120 0.000 0.000 0.274 62 V C 1.312 177.412 176.094 0.010 0.000 1.003 62 V CA 0.192 62.497 62.300 0.008 0.000 1.092 62 V CB 0.021 31.846 31.823 0.004 0.000 1.002 62 V HN 0.739 nan 8.190 nan 0.000 0.473 63 I N 3.312 123.897 120.570 0.025 0.000 2.852 63 I HA 0.120 4.290 4.170 0.000 0.000 0.264 63 I C 0.916 177.031 176.117 -0.003 0.000 1.179 63 I CA 0.884 62.197 61.300 0.022 0.000 1.480 63 I CB -0.749 37.279 38.000 0.046 0.000 1.111 63 I HN 0.745 nan 8.210 nan 0.000 0.441 64 N N -0.688 118.005 118.700 -0.012 0.000 2.598 64 N HA 0.431 5.171 4.740 0.000 0.000 0.263 64 N C -1.603 173.856 175.510 -0.085 0.000 1.254 64 N CA -0.294 52.694 53.050 -0.104 0.000 0.863 64 N CB 2.356 40.660 38.487 -0.305 0.000 1.586 64 N HN -0.273 nan 8.380 nan 0.000 0.491 65 V N 1.983 121.846 119.914 -0.085 0.000 2.445 65 V HA 0.301 4.421 4.120 0.000 0.000 0.283 65 V C -1.177 174.881 176.094 -0.060 0.000 1.014 65 V CA -0.669 61.603 62.300 -0.046 0.000 0.852 65 V CB 1.150 32.967 31.823 -0.010 0.000 1.021 65 V HN 0.714 nan 8.190 nan 0.000 0.435 66 D N 3.910 124.268 120.400 -0.070 0.000 2.380 66 D HA 0.353 4.993 4.640 0.000 0.000 0.230 66 D C 0.975 177.250 176.300 -0.042 0.000 1.154 66 D CA -0.131 53.831 54.000 -0.065 0.000 0.859 66 D CB 1.464 42.219 40.800 -0.075 0.000 1.045 66 D HN 0.393 nan 8.370 nan 0.000 0.495 67 L N 2.655 123.849 121.223 -0.048 0.000 2.141 67 L HA -0.095 4.245 4.340 0.000 0.000 0.209 67 L C 1.811 178.643 176.870 -0.064 0.000 1.094 67 L CA 0.732 55.531 54.840 -0.067 0.000 0.763 67 L CB -0.195 41.796 42.059 -0.113 0.000 0.908 67 L HN 0.442 nan 8.230 nan 0.000 0.437 68 D N 0.942 121.311 120.400 -0.052 0.000 2.103 68 D HA -0.234 4.406 4.640 0.000 0.000 0.190 68 D C 1.906 178.187 176.300 -0.032 0.000 0.997 68 D CA 1.708 55.683 54.000 -0.042 0.000 0.833 68 D CB 0.099 40.879 40.800 -0.033 0.000 0.961 68 D HN 0.128 nan 8.370 nan 0.000 0.447 69 K N -0.677 119.710 120.400 -0.023 0.000 2.404 69 K HA 0.404 4.724 4.320 0.000 0.000 0.194 69 K C 0.448 177.042 176.600 -0.009 0.000 1.023 69 K CA 0.537 56.817 56.287 -0.011 0.000 1.094 69 K CB 0.441 32.942 32.500 0.002 0.000 0.841 69 K HN 0.211 nan 8.250 nan 0.000 0.523 70 A N 0.875 123.685 122.820 -0.018 0.000 2.667 70 A HA -0.139 4.181 4.320 0.000 0.000 0.298 70 A C -0.175 177.410 177.584 0.002 0.000 1.483 70 A CA 0.510 52.539 52.037 -0.014 0.000 0.738 70 A CB -2.039 16.950 19.000 -0.018 0.000 1.067 70 A HN 0.073 nan 8.150 nan 0.000 0.451 71 V N 0.624 120.545 119.914 0.011 0.000 3.114 71 V HA 0.827 4.947 4.120 0.000 0.000 0.308 71 V C 0.221 176.346 176.094 0.051 0.000 1.168 71 V CA -0.176 62.144 62.300 0.034 0.000 1.015 71 V CB 2.348 34.200 31.823 0.050 0.000 1.050 71 V HN 1.098 nan 8.190 nan 0.000 0.433 72 I N -0.656 119.960 120.570 0.077 0.000 2.785 72 I HA 0.741 4.911 4.170 0.000 0.000 0.302 72 I C -1.182 175.062 176.117 0.211 0.000 1.069 72 I CA -0.698 60.663 61.300 0.101 0.000 1.045 72 I CB 2.383 40.410 38.000 0.045 0.000 1.236 72 I HN 0.553 nan 8.210 nan 0.000 0.429 73 H N 3.769 122.812 119.070 -0.045 0.000 2.488 73 H HA 0.685 5.242 4.556 0.000 0.000 0.322 73 H C -0.682 174.608 175.328 -0.063 0.000 1.078 73 H CA -0.707 55.304 56.048 -0.062 0.000 1.260 73 H CB 2.001 31.733 29.762 -0.050 0.000 1.425 73 H HN 0.429 nan 8.280 nan 0.000 0.471 74 V N 2.728 122.636 119.914 -0.010 0.000 2.628 74 V HA 0.136 4.256 4.120 0.000 0.000 0.306 74 V C 0.409 176.468 176.094 -0.058 0.000 1.045 74 V CA -1.090 61.191 62.300 -0.032 0.000 0.905 74 V CB 2.057 33.846 31.823 -0.056 0.000 0.997 74 V HN 0.772 nan 8.190 nan 0.000 0.436 75 E N 2.898 123.081 120.200 -0.029 0.000 2.452 75 E HA -0.033 4.317 4.350 0.000 0.000 0.261 75 E C 0.191 176.763 176.600 -0.046 0.000 0.987 75 E CA 0.617 57.001 56.400 -0.028 0.000 0.926 75 E CB 0.194 29.889 29.700 -0.008 0.000 0.934 75 E HN 0.750 nan 8.360 nan 0.000 0.452 76 D N 1.381 121.753 120.400 -0.047 0.000 2.946 76 D HA -0.176 4.464 4.640 0.000 0.000 0.202 76 D C -0.504 175.746 176.300 -0.084 0.000 1.068 76 D CA 0.976 54.955 54.000 -0.035 0.000 1.011 76 D CB -1.008 39.795 40.800 0.004 0.000 1.105 76 D HN 0.231 nan 8.370 nan 0.000 0.425 77 V N 2.133 121.914 119.914 -0.223 0.000 2.276 77 V HA 0.323 4.443 4.120 0.000 0.000 0.249 77 V C 1.045 176.833 176.094 -0.511 0.000 1.160 77 V CA 0.647 62.594 62.300 -0.587 0.000 1.042 77 V CB 0.567 31.997 31.823 -0.655 0.000 1.224 77 V HN 0.303 nan 8.190 nan 0.000 0.496 78 T N 2.171 116.558 114.554 -0.278 0.000 2.883 78 T HA 0.864 5.214 4.350 0.000 0.000 0.284 78 T C -0.751 173.967 174.700 0.031 0.000 1.041 78 T CA -0.900 61.126 62.100 -0.124 0.000 1.007 78 T CB 2.189 71.033 68.868 -0.041 0.000 1.220 78 T HN 0.190 nan 8.240 nan 0.000 0.552 79 L N 0.335 121.569 121.223 0.019 0.000 2.422 79 L HA 0.530 4.870 4.340 0.000 0.000 0.264 79 L C -0.457 176.432 176.870 0.032 0.000 0.984 79 L CA -0.879 53.998 54.840 0.061 0.000 0.819 79 L CB 2.457 44.541 42.059 0.043 0.000 1.330 79 L HN 0.843 nan 8.230 nan 0.000 0.410 80 E N 3.878 124.100 120.200 0.037 0.000 2.130 80 E HA 0.246 4.596 4.350 0.000 0.000 0.284 80 E C -0.709 175.901 176.600 0.017 0.000 1.018 80 E CA -0.589 55.825 56.400 0.023 0.000 0.817 80 E CB 0.938 30.652 29.700 0.023 0.000 1.078 80 E HN 0.364 nan 8.360 nan 0.000 0.396 81 K N 2.180 122.586 120.400 0.011 0.000 2.156 81 K HA 0.064 4.384 4.320 0.000 0.000 0.242 81 K C 1.183 177.789 176.600 0.009 0.000 1.033 81 K CA 0.057 56.349 56.287 0.009 0.000 0.878 81 K CB 0.481 32.985 32.500 0.007 0.000 1.057 81 K HN 0.544 nan 8.250 nan 0.000 0.505 82 T N 0.906 115.464 114.554 0.007 0.000 2.746 82 T HA -0.172 4.178 4.350 0.000 0.000 0.267 82 T C 1.330 176.034 174.700 0.006 0.000 1.039 82 T CA 2.000 64.104 62.100 0.006 0.000 1.142 82 T CB -0.445 68.426 68.868 0.005 0.000 0.866 82 T HN 0.747 nan 8.240 nan 0.000 0.444 83 D N 0.916 121.319 120.400 0.006 0.000 2.351 83 D HA 0.152 4.792 4.640 0.000 0.000 0.216 83 D C 1.557 177.861 176.300 0.006 0.000 0.968 83 D CA 1.016 55.019 54.000 0.005 0.000 0.899 83 D CB -0.592 40.212 40.800 0.005 0.000 0.907 83 D HN 0.532 nan 8.370 nan 0.000 0.514 84 G N -0.284 108.521 108.800 0.007 0.000 2.201 84 G HA2 -0.286 3.674 3.960 0.000 0.000 0.212 84 G HA3 -0.286 3.674 3.960 0.000 0.000 0.212 84 G C 0.017 174.922 174.900 0.008 0.000 0.994 84 G CA 0.004 45.108 45.100 0.008 0.000 0.644 84 G HN 0.581 nan 8.290 nan 0.000 0.508 85 E N 0.800 121.005 120.200 0.007 0.000 2.398 85 E HA 0.402 4.752 4.350 0.000 0.000 0.263 85 E C -0.304 176.300 176.600 0.006 0.000 1.046 85 E CA -0.158 56.246 56.400 0.007 0.000 0.908 85 E CB 0.356 30.060 29.700 0.006 0.000 0.963 85 E HN 0.358 nan 8.360 nan 0.000 0.431 86 E N 3.021 123.224 120.200 0.005 0.000 2.073 86 E HA 0.205 4.555 4.350 0.000 0.000 0.269 86 E C -0.915 175.679 176.600 -0.009 0.000 0.917 86 E CA -0.655 55.746 56.400 0.002 0.000 0.757 86 E CB 1.224 30.927 29.700 0.005 0.000 1.111 86 E HN 0.376 nan 8.360 nan 0.000 0.410 87 V N 1.998 121.901 119.914 -0.018 0.000 2.612 87 V HA 0.641 4.761 4.120 0.000 0.000 0.301 87 V C -2.330 173.709 176.094 -0.091 0.000 1.046 87 V CA -2.596 59.681 62.300 -0.037 0.000 0.946 87 V CB 1.233 33.042 31.823 -0.024 0.000 1.003 87 V HN 0.486 nan 8.190 nan 0.000 0.459 88 P HA 0.203 nan 4.420 nan 0.000 0.271 88 P C -0.935 176.147 177.300 -0.363 0.000 1.216 88 P CA -0.205 62.699 63.100 -0.327 0.000 0.776 88 P CB 0.884 32.255 31.700 -0.550 0.000 0.881 89 R N 4.916 125.195 120.500 -0.369 0.000 2.233 89 R HA 0.432 4.772 4.340 0.000 0.000 0.334 89 R C -2.523 173.593 176.300 -0.306 0.000 1.037 89 R CA -2.685 53.247 56.100 -0.280 0.000 0.920 89 R CB -0.736 29.413 30.300 -0.251 0.000 1.137 89 R HN 0.280 nan 8.270 nan 0.000 0.492 90 P HA -0.018 nan 4.420 nan 0.000 0.264 90 P C -0.876 176.385 177.300 -0.065 0.000 1.179 90 P CA 0.340 63.371 63.100 -0.115 0.000 0.763 90 P CB 0.507 32.198 31.700 -0.015 0.000 0.806 91 L N 1.953 123.160 121.223 -0.027 0.000 2.370 91 L HA 0.433 4.773 4.340 0.000 0.000 0.266 91 L C 0.204 177.081 176.870 0.011 0.000 1.002 91 L CA -0.912 53.921 54.840 -0.013 0.000 0.818 91 L CB 2.054 44.096 42.059 -0.029 0.000 1.325 91 L HN 0.294 nan 8.230 nan 0.000 0.418 92 D N 0.630 121.039 120.400 0.014 0.000 2.264 92 D HA 0.056 4.696 4.640 0.000 0.000 0.250 92 D C 1.116 177.424 176.300 0.015 0.000 1.113 92 D CA -0.111 53.898 54.000 0.015 0.000 0.871 92 D CB 2.055 42.864 40.800 0.015 0.000 1.167 92 D HN 0.736 nan 8.370 nan 0.000 0.447 93 T N -0.015 114.548 114.554 0.014 0.000 2.897 93 T HA -0.196 4.154 4.350 0.000 0.000 0.271 93 T C 1.702 176.409 174.700 0.013 0.000 1.084 93 T CA 1.449 63.557 62.100 0.013 0.000 1.123 93 T CB -0.227 68.648 68.868 0.012 0.000 0.865 93 T HN 0.314 nan 8.240 nan 0.000 0.496 94 S N 1.466 117.173 115.700 0.013 0.000 2.555 94 S HA 0.049 4.519 4.470 0.000 0.000 0.230 94 S C 1.307 175.916 174.600 0.016 0.000 0.978 94 S CA 0.079 58.286 58.200 0.013 0.000 0.934 94 S CB -0.395 62.812 63.200 0.011 0.000 0.766 94 S HN 0.497 nan 8.310 nan 0.000 0.533 95 N N 0.853 119.564 118.700 0.019 0.000 2.321 95 N HA 0.385 5.125 4.740 0.000 0.000 0.242 95 N C -0.948 174.577 175.510 0.025 0.000 1.141 95 N CA 0.052 53.116 53.050 0.024 0.000 0.864 95 N CB 1.290 39.794 38.487 0.030 0.000 1.100 95 N HN 0.239 nan 8.380 nan 0.000 0.510 96 V N 0.253 120.179 119.914 0.020 0.000 2.925 96 V HA 0.456 4.576 4.120 0.000 0.000 0.311 96 V C -0.816 175.287 176.094 0.016 0.000 1.104 96 V CA -0.895 61.416 62.300 0.019 0.000 0.954 96 V CB 3.529 35.360 31.823 0.014 0.000 1.022 96 V HN 0.024 nan 8.190 nan 0.000 0.427 97 R N 3.028 123.539 120.500 0.017 0.000 2.532 97 R HA 0.667 5.008 4.340 0.000 0.000 0.297 97 R C -1.668 174.641 176.300 0.015 0.000 0.984 97 R CA -0.443 55.667 56.100 0.016 0.000 0.884 97 R CB 2.067 32.378 30.300 0.019 0.000 1.182 97 R HN 0.526 nan 8.270 nan 0.000 0.442 98 V N 4.134 124.056 119.914 0.013 0.000 2.508 98 V HA 0.061 4.181 4.120 0.000 0.000 0.281 98 V C 1.404 177.510 176.094 0.019 0.000 1.041 98 V CA 0.475 62.782 62.300 0.011 0.000 1.016 98 V CB 1.297 33.122 31.823 0.003 0.000 0.984 98 V HN 1.037 nan 8.190 nan 0.000 0.478 99 T N 0.143 114.708 114.554 0.019 0.000 2.999 99 T HA 0.196 4.546 4.350 0.000 0.000 0.247 99 T C 0.213 174.931 174.700 0.030 0.000 1.012 99 T CA 0.225 62.340 62.100 0.025 0.000 1.048 99 T CB 0.310 69.191 68.868 0.022 0.000 1.020 99 T HN 0.594 nan 8.240 nan 0.000 0.478 100 D N -0.307 120.107 120.400 0.023 0.000 2.857 100 D HA 0.581 5.221 4.640 0.000 0.000 0.227 100 D C -1.232 175.074 176.300 0.010 0.000 1.192 100 D CA -0.691 53.325 54.000 0.025 0.000 0.857 100 D CB 1.762 42.576 40.800 0.022 0.000 1.645 100 D HN 0.175 nan 8.370 nan 0.000 0.482 101 L N 1.773 123.001 121.223 0.008 0.000 2.334 101 L HA 0.525 4.865 4.340 0.000 0.000 0.270 101 L C -0.472 176.387 176.870 -0.017 0.000 1.018 101 L CA -0.951 53.874 54.840 -0.025 0.000 0.811 101 L CB 1.599 43.613 42.059 -0.076 0.000 1.271 101 L HN 0.439 nan 8.230 nan 0.000 0.443 102 D N 1.281 121.663 120.400 -0.031 0.000 2.427 102 D HA 0.344 4.984 4.640 0.000 0.000 0.226 102 D C -0.208 176.073 176.300 -0.031 0.000 1.076 102 D CA -0.220 53.767 54.000 -0.022 0.000 0.849 102 D CB 0.773 41.561 40.800 -0.019 0.000 1.052 102 D HN 0.332 nan 8.370 nan 0.000 0.515 103 L N 3.426 124.638 121.223 -0.019 0.000 2.984 103 L HA 0.304 4.644 4.340 0.000 0.000 0.246 103 L C 1.457 178.321 176.870 -0.010 0.000 1.268 103 L CA -0.200 54.628 54.840 -0.020 0.000 1.054 103 L CB 0.047 42.103 42.059 -0.004 0.000 1.393 103 L HN 0.428 nan 8.230 nan 0.000 0.532 104 E N 0.052 120.245 120.200 -0.012 0.000 2.077 104 E HA -0.157 4.193 4.350 0.000 0.000 0.193 104 E C 0.655 177.248 176.600 -0.011 0.000 0.989 104 E CA 0.704 57.099 56.400 -0.008 0.000 0.800 104 E CB 0.164 29.860 29.700 -0.008 0.000 0.746 104 E HN 0.351 nan 8.360 nan 0.000 0.452 105 D N 0.772 121.161 120.400 -0.018 0.000 2.434 105 D HA -0.058 4.582 4.640 0.000 0.000 0.252 105 D C 0.422 176.711 176.300 -0.018 0.000 1.185 105 D CA 0.363 54.350 54.000 -0.021 0.000 0.886 105 D CB 0.830 41.611 40.800 -0.031 0.000 1.148 105 D HN 0.100 nan 8.370 nan 0.000 0.483 106 E N 2.872 123.065 120.200 -0.013 0.000 2.106 106 E HA -0.160 4.190 4.350 0.000 0.000 0.192 106 E C 1.594 178.187 176.600 -0.012 0.000 0.984 106 E CA 0.899 57.294 56.400 -0.008 0.000 0.806 106 E CB 0.264 29.961 29.700 -0.005 0.000 0.750 106 E HN 0.477 nan 8.360 nan 0.000 0.458 107 K N 0.723 121.112 120.400 -0.018 0.000 2.057 107 K HA -0.103 4.217 4.320 0.000 0.000 0.206 107 K C 2.294 178.874 176.600 -0.033 0.000 1.050 107 K CA 0.807 57.080 56.287 -0.023 0.000 0.935 107 K CB -0.099 32.386 32.500 -0.026 0.000 0.715 107 K HN -0.019 nan 8.250 nan 0.000 0.439 108 R N 1.646 122.120 120.500 -0.044 0.000 2.073 108 R HA -0.188 4.152 4.340 0.000 0.000 0.234 108 R C 2.208 178.468 176.300 -0.067 0.000 1.134 108 R CA 1.768 57.829 56.100 -0.065 0.000 0.952 108 R CB -0.069 30.186 30.300 -0.075 0.000 0.850 108 R HN 0.247 nan 8.270 nan 0.000 0.433 109 E N -0.236 119.936 120.200 -0.047 0.000 2.085 109 E HA -0.208 4.142 4.350 0.000 0.000 0.194 109 E C 1.736 178.340 176.600 0.006 0.000 0.994 109 E CA 1.316 57.700 56.400 -0.025 0.000 0.801 109 E CB -0.104 29.599 29.700 0.006 0.000 0.743 109 E HN 0.472 nan 8.360 nan 0.000 0.453 110 A N 1.224 124.045 122.820 0.002 0.000 1.902 110 A HA -0.171 4.149 4.320 0.000 0.000 0.217 110 A C 2.218 179.807 177.584 0.009 0.000 1.181 110 A CA 1.483 53.527 52.037 0.012 0.000 0.623 110 A CB -0.499 18.503 19.000 0.004 0.000 0.818 110 A HN 0.196 nan 8.150 nan 0.000 0.443 111 R N -0.724 119.770 120.500 -0.011 0.000 2.092 111 R HA 0.037 4.377 4.340 0.000 0.000 0.231 111 R C 2.052 178.344 176.300 -0.013 0.000 1.119 111 R CA 1.068 57.158 56.100 -0.016 0.000 0.970 111 R CB -0.301 29.977 30.300 -0.037 0.000 0.864 111 R HN 0.545 nan 8.270 nan 0.000 0.440 112 L N 0.454 121.655 121.223 -0.038 0.000 2.056 112 L HA -0.167 4.173 4.340 0.000 0.000 0.207 112 L C 1.933 178.864 176.870 0.102 0.000 1.078 112 L CA 1.592 56.394 54.840 -0.064 0.000 0.749 112 L CB -0.137 41.760 42.059 -0.270 0.000 0.901 112 L HN 0.308 nan 8.230 nan 0.000 0.433 113 E N -0.640 119.650 120.200 0.149 0.000 2.170 113 E HA -0.055 4.295 4.350 0.000 0.000 0.191 113 E C 0.900 177.559 176.600 0.098 0.000 0.981 113 E CA 0.430 56.945 56.400 0.193 0.000 0.830 113 E CB 0.118 29.919 29.700 0.167 0.000 0.775 113 E HN 0.422 nan 8.360 nan 0.000 0.470 114 S N 1.681 117.418 115.700 0.061 0.000 2.546 114 S HA -0.065 4.405 4.470 0.000 0.000 0.290 114 S C 0.916 175.539 174.600 0.038 0.000 1.290 114 S CA 0.004 58.227 58.200 0.038 0.000 1.069 114 S CB 1.092 64.306 63.200 0.023 0.000 0.846 114 S HN 0.279 nan 8.310 nan 0.000 0.495 115 E N 1.792 122.011 120.200 0.030 0.000 2.158 115 E HA -0.126 4.224 4.350 0.000 0.000 0.191 115 E C 0.833 177.445 176.600 0.021 0.000 0.982 115 E CA 1.030 57.446 56.400 0.027 0.000 0.823 115 E CB -0.230 29.482 29.700 0.020 0.000 0.766 115 E HN 0.651 nan 8.360 nan 0.000 0.468 116 D N 0.478 120.888 120.400 0.017 0.000 2.178 116 D HA -0.020 4.620 4.640 0.000 0.000 0.202 116 D C -0.078 176.230 176.300 0.012 0.000 0.974 116 D CA 1.038 55.045 54.000 0.013 0.000 0.841 116 D CB -0.025 40.781 40.800 0.010 0.000 0.953 116 D HN 0.258 nan 8.370 nan 0.000 0.478 117 D N -1.500 118.907 120.400 0.013 0.000 2.467 117 D HA 0.381 5.021 4.640 0.000 0.000 0.245 117 D C -0.915 175.390 176.300 0.009 0.000 1.038 117 D CA -0.645 53.360 54.000 0.009 0.000 1.038 117 D CB 1.716 42.518 40.800 0.004 0.000 1.278 117 D HN -0.133 nan 8.370 nan 0.000 0.564 118 S N -0.085 115.615 115.700 0.001 0.000 2.547 118 S HA 0.857 5.327 4.470 0.000 0.000 0.281 118 S C -0.752 173.835 174.600 -0.023 0.000 1.118 118 S CA -0.870 57.327 58.200 -0.004 0.000 0.947 118 S CB 1.686 64.887 63.200 0.002 0.000 1.053 118 S HN 0.537 nan 8.310 nan 0.000 0.482 119 A N 0.000 122.796 122.820 -0.040 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