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 3ikk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAKVEQVLSL EPQHELKFRG PFTDVVTTNL KLGNPTDRNV CFKVKTTAPR DATA SEQUENCE RYCVRPNSGI IDAGASINVS VMLQPFDYDP NEKSKHKFMV QSMFAPTDTS DATA SEQUENCE DMEAVWKEAK PEDLMDSKLR CVFEL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.021 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 A N 4.110 126.942 122.820 0.020 0.000 3.091 2 A HA 0.284 4.596 4.320 -0.014 0.000 0.264 2 A C 0.044 177.645 177.584 0.028 0.000 1.673 2 A CA -0.098 51.952 52.037 0.021 0.000 1.362 2 A CB -0.289 18.721 19.000 0.017 0.000 1.137 2 A HN 0.663 nan 8.150 nan 0.000 0.617 3 K N 1.506 121.925 120.400 0.032 0.000 2.276 3 K HA 0.393 4.705 4.320 -0.014 0.000 0.285 3 K C -0.649 175.980 176.600 0.048 0.000 1.062 3 K CA -0.295 56.017 56.287 0.042 0.000 0.918 3 K CB 0.885 33.410 32.500 0.042 0.000 1.055 3 K HN 0.203 nan 8.250 nan 0.000 0.477 4 V N 6.057 126.007 119.914 0.060 0.000 2.508 4 V HA 0.003 4.114 4.120 -0.014 0.000 0.281 4 V C -0.033 176.104 176.094 0.073 0.000 1.041 4 V CA -0.282 62.060 62.300 0.070 0.000 1.016 4 V CB 0.477 32.356 31.823 0.095 0.000 0.984 4 V HN 0.950 nan 8.190 nan 0.000 0.478 5 E N 4.533 124.771 120.200 0.063 0.000 2.436 5 E HA 0.048 4.390 4.350 -0.014 0.000 0.262 5 E C -0.061 176.577 176.600 0.062 0.000 1.063 5 E CA -0.535 55.900 56.400 0.058 0.000 0.944 5 E CB 0.412 30.142 29.700 0.050 0.000 0.950 5 E HN 0.609 nan 8.360 nan 0.000 0.444 6 Q N 1.433 121.263 119.800 0.050 0.000 2.269 6 Q HA -0.040 4.292 4.340 -0.014 0.000 0.300 6 Q C 0.023 176.038 176.000 0.026 0.000 1.070 6 Q CA 0.344 56.168 55.803 0.035 0.000 0.957 6 Q CB 1.216 29.968 28.738 0.024 0.000 1.131 6 Q HN 0.599 nan 8.270 nan 0.000 0.377 7 V N 4.624 124.542 119.914 0.007 0.000 2.649 7 V HA -0.013 4.099 4.120 -0.014 0.000 0.248 7 V C 0.788 176.861 176.094 -0.036 0.000 1.054 7 V CA 0.586 62.888 62.300 0.004 0.000 1.073 7 V CB -0.182 31.624 31.823 -0.028 0.000 0.699 7 V HN 0.685 nan 8.190 nan 0.000 0.463 8 L N 1.380 122.562 121.223 -0.068 0.000 2.456 8 L HA 0.184 4.516 4.340 -0.014 0.000 0.272 8 L C 0.736 177.572 176.870 -0.057 0.000 1.189 8 L CA 0.163 54.957 54.840 -0.076 0.000 0.846 8 L CB 0.694 42.698 42.059 -0.092 0.000 1.111 8 L HN 0.314 nan 8.230 nan 0.000 0.475 9 S N 2.997 118.659 115.700 -0.062 0.000 2.584 9 S HA 0.614 5.076 4.470 -0.014 0.000 0.273 9 S C -0.509 174.041 174.600 -0.084 0.000 1.311 9 S CA -0.880 57.281 58.200 -0.065 0.000 1.034 9 S CB 1.322 64.487 63.200 -0.058 0.000 0.939 9 S HN 0.295 nan 8.310 nan 0.000 0.513 10 L N 1.748 122.917 121.223 -0.091 0.000 2.333 10 L HA 0.756 5.088 4.340 -0.014 0.000 0.269 10 L C -0.218 176.587 176.870 -0.108 0.000 1.010 10 L CA -0.253 54.526 54.840 -0.101 0.000 0.818 10 L CB 1.544 43.545 42.059 -0.097 0.000 1.306 10 L HN 0.763 nan 8.230 nan 0.000 0.430 11 E N 1.844 121.981 120.200 -0.105 0.000 2.378 11 E HA 0.405 4.746 4.350 -0.014 0.000 0.282 11 E C -2.610 173.929 176.600 -0.102 0.000 0.910 11 E CA -1.877 54.464 56.400 -0.100 0.000 0.816 11 E CB 1.906 31.555 29.700 -0.085 0.000 1.359 11 E HN 0.197 nan 8.360 nan 0.000 0.397 12 P HA 0.151 nan 4.420 nan 0.000 0.273 12 P C 0.337 177.563 177.300 -0.124 0.000 1.250 12 P CA -0.069 62.972 63.100 -0.099 0.000 0.793 12 P CB 0.905 32.558 31.700 -0.078 0.000 1.011 13 Q N -0.370 119.316 119.800 -0.190 0.000 2.378 13 Q HA -0.026 4.306 4.340 -0.014 0.000 0.216 13 Q C 0.551 176.350 176.000 -0.336 0.000 0.892 13 Q CA 0.677 56.290 55.803 -0.316 0.000 0.931 13 Q CB 0.281 28.724 28.738 -0.491 0.000 1.086 13 Q HN 0.509 nan 8.270 nan 0.000 0.528 14 H N -0.794 118.283 119.070 0.010 0.000 3.067 14 H HA 0.260 4.807 4.556 -0.014 0.000 0.241 14 H C -0.113 175.243 175.328 0.047 0.000 0.961 14 H CA 0.718 56.782 56.048 0.027 0.000 1.123 14 H CB 0.992 30.767 29.762 0.022 0.000 1.448 14 H HN 0.325 nan 8.280 nan 0.000 0.457 15 E N 0.512 120.799 120.200 0.145 0.000 2.392 15 E HA 0.414 4.755 4.350 -0.014 0.000 0.279 15 E C -1.685 174.946 176.600 0.052 0.000 0.964 15 E CA -0.661 55.816 56.400 0.130 0.000 0.777 15 E CB 1.823 31.605 29.700 0.136 0.000 1.249 15 E HN -0.034 nan 8.360 nan 0.000 0.449 16 L N 2.454 123.703 121.223 0.044 0.000 2.313 16 L HA 0.528 4.860 4.340 -0.014 0.000 0.283 16 L C -0.315 176.581 176.870 0.044 0.000 1.013 16 L CA -0.766 54.007 54.840 -0.112 0.000 0.816 16 L CB 1.560 43.372 42.059 -0.411 0.000 1.236 16 L HN 0.484 nan 8.230 nan 0.000 0.419 17 K N 3.127 123.495 120.400 -0.054 0.000 2.118 17 K HA 0.677 4.989 4.320 -0.014 0.000 0.254 17 K C -1.353 175.222 176.600 -0.041 0.000 0.961 17 K CA -0.518 55.843 56.287 0.123 0.000 0.876 17 K CB 1.862 34.420 32.500 0.098 0.000 1.077 17 K HN 0.200 nan 8.250 nan 0.000 0.440 18 F N 0.740 120.882 119.950 0.319 0.000 2.539 18 F HA 0.368 4.887 4.527 -0.015 0.000 0.318 18 F C 0.054 176.050 175.800 0.327 0.000 1.135 18 F CA -0.849 57.373 58.000 0.370 0.000 0.915 18 F CB 2.047 41.399 39.000 0.587 0.000 1.176 18 F HN 0.233 nan 8.300 nan 0.000 0.440 19 R N 1.848 122.474 120.500 0.210 0.000 2.229 19 R HA 0.589 4.920 4.340 -0.014 0.000 0.332 19 R C 0.342 176.360 176.300 -0.471 0.000 0.989 19 R CA -0.359 55.708 56.100 -0.055 0.000 0.842 19 R CB 0.974 31.240 30.300 -0.057 0.000 1.119 19 R HN 0.891 nan 8.270 nan 0.000 0.456 20 G N 3.641 111.804 108.800 -1.061 0.000 2.535 20 G HA2 0.283 4.235 3.960 -0.014 0.000 0.282 20 G HA3 0.283 4.235 3.960 -0.014 0.000 0.282 20 G C -2.175 172.332 174.900 -0.655 0.000 1.350 20 G CA -0.964 43.182 45.100 -1.591 0.000 1.039 20 G HN 0.502 nan 8.290 nan 0.000 0.509 21 P HA 0.124 nan 4.420 nan 0.000 0.269 21 P C -0.683 176.211 177.300 -0.676 0.000 1.209 21 P CA -0.048 62.727 63.100 -0.541 0.000 0.776 21 P CB 0.570 32.121 31.700 -0.248 0.000 0.876 22 F N 0.172 119.915 119.950 -0.346 0.000 2.757 22 F HA 0.074 4.599 4.527 -0.005 0.000 0.292 22 F C 2.001 177.623 175.800 -0.297 0.000 1.204 22 F CA -0.021 57.742 58.000 -0.395 0.000 1.417 22 F CB -0.969 37.509 39.000 -0.870 0.000 1.001 22 F HN 0.188 nan 8.300 nan 0.000 0.508 23 T N -1.791 112.691 114.554 -0.121 0.000 2.674 23 T HA -0.165 4.176 4.350 -0.014 0.000 0.265 23 T C 0.956 175.639 174.700 -0.029 0.000 1.039 23 T CA 1.297 63.355 62.100 -0.070 0.000 1.150 23 T CB 0.040 68.863 68.868 -0.074 0.000 0.864 23 T HN 0.280 nan 8.240 nan 0.000 0.427 24 D N -0.058 120.321 120.400 -0.035 0.000 2.564 24 D HA 0.371 5.003 4.640 -0.014 0.000 0.273 24 D C -0.354 175.967 176.300 0.036 0.000 1.192 24 D CA -0.530 53.468 54.000 -0.003 0.000 1.080 24 D CB 1.873 42.661 40.800 -0.019 0.000 1.160 24 D HN -0.105 nan 8.370 nan 0.000 0.607 25 V N 1.417 121.358 119.914 0.045 0.000 2.572 25 V HA 0.164 4.275 4.120 -0.014 0.000 0.291 25 V C 0.307 176.455 176.094 0.090 0.000 1.039 25 V CA -0.303 62.044 62.300 0.078 0.000 1.055 25 V CB 1.054 32.915 31.823 0.065 0.000 0.969 25 V HN 0.198 nan 8.190 nan 0.000 0.482 26 V N 4.221 124.235 119.914 0.167 0.000 2.581 26 V HA 0.669 4.781 4.120 -0.014 0.000 0.303 26 V C 0.170 176.442 176.094 0.297 0.000 1.041 26 V CA -0.343 62.083 62.300 0.210 0.000 0.907 26 V CB 2.055 34.072 31.823 0.322 0.000 0.994 26 V HN 0.996 nan 8.190 nan 0.000 0.442 27 T N 1.777 116.446 114.554 0.191 0.000 2.906 27 T HA 0.690 5.032 4.350 -0.014 0.000 0.295 27 T C -0.581 174.106 174.700 -0.022 0.000 1.061 27 T CA -0.614 61.566 62.100 0.134 0.000 1.000 27 T CB 1.994 70.905 68.868 0.070 0.000 1.103 27 T HN 0.792 nan 8.240 nan 0.000 0.486 28 T N 1.877 116.361 114.554 -0.116 0.000 3.012 28 T HA 0.396 4.737 4.350 -0.014 0.000 0.330 28 T C -1.401 173.186 174.700 -0.188 0.000 1.321 28 T CA -0.768 61.186 62.100 -0.244 0.000 1.067 28 T CB 0.838 69.382 68.868 -0.541 0.000 1.235 28 T HN 0.477 nan 8.240 nan 0.000 0.479 29 N N 2.464 121.074 118.700 -0.149 0.000 2.529 29 N HA 0.441 5.172 4.740 -0.014 0.000 0.278 29 N C -0.738 174.685 175.510 -0.146 0.000 1.146 29 N CA -0.430 52.550 53.050 -0.118 0.000 0.980 29 N CB 1.243 39.677 38.487 -0.089 0.000 1.124 29 N HN 0.504 nan 8.380 nan 0.000 0.458 30 L N 1.158 122.305 121.223 -0.127 0.000 2.333 30 L HA 0.409 4.741 4.340 -0.014 0.000 0.280 30 L C -0.179 176.622 176.870 -0.115 0.000 1.004 30 L CA -0.390 54.374 54.840 -0.127 0.000 0.820 30 L CB 0.871 42.856 42.059 -0.123 0.000 1.247 30 L HN 0.342 nan 8.230 nan 0.000 0.416 31 K N 5.776 126.108 120.400 -0.114 0.000 2.213 31 K HA 0.543 4.855 4.320 -0.014 0.000 0.270 31 K C -1.398 175.121 176.600 -0.134 0.000 1.002 31 K CA -0.577 55.640 56.287 -0.116 0.000 0.868 31 K CB 0.771 33.214 32.500 -0.095 0.000 1.093 31 K HN 0.714 nan 8.250 nan 0.000 0.454 32 L N 2.691 123.808 121.223 -0.177 0.000 2.309 32 L HA 0.585 4.917 4.340 -0.014 0.000 0.282 32 L C 0.506 177.277 176.870 -0.166 0.000 1.036 32 L CA -0.940 53.781 54.840 -0.198 0.000 0.806 32 L CB 1.841 43.704 42.059 -0.326 0.000 1.220 32 L HN 0.727 nan 8.230 nan 0.000 0.429 33 G N 0.814 109.537 108.800 -0.129 0.000 2.571 33 G HA2 0.337 4.289 3.960 -0.014 0.000 0.304 33 G HA3 0.337 4.289 3.960 -0.014 0.000 0.304 33 G C -1.505 173.344 174.900 -0.085 0.000 1.314 33 G CA -0.514 44.528 45.100 -0.097 0.000 0.975 33 G HN 0.674 nan 8.290 nan 0.000 0.485 34 N N 2.032 120.692 118.700 -0.066 0.000 2.626 34 N HA 0.380 5.112 4.740 -0.014 0.000 0.242 34 N C -1.885 173.614 175.510 -0.018 0.000 1.005 34 N CA -2.053 50.965 53.050 -0.053 0.000 0.905 34 N CB 2.414 40.871 38.487 -0.051 0.000 1.128 34 N HN 0.185 nan 8.380 nan 0.000 0.512 35 P HA 0.051 nan 4.420 nan 0.000 0.257 35 P C 0.190 177.517 177.300 0.046 0.000 1.281 35 P CA 0.207 63.316 63.100 0.015 0.000 0.826 35 P CB 0.124 31.832 31.700 0.012 0.000 1.237 36 T N -2.194 112.404 114.554 0.074 0.000 2.910 36 T HA 0.293 4.634 4.350 -0.014 0.000 0.279 36 T C 0.615 175.376 174.700 0.102 0.000 0.989 36 T CA -0.532 61.645 62.100 0.128 0.000 0.968 36 T CB 0.797 69.843 68.868 0.296 0.000 1.135 36 T HN -0.162 nan 8.240 nan 0.000 0.562 37 D N -1.017 119.444 120.400 0.102 0.000 2.358 37 D HA 0.157 4.788 4.640 -0.014 0.000 0.224 37 D C 0.382 176.736 176.300 0.089 0.000 1.123 37 D CA -0.322 53.720 54.000 0.070 0.000 0.833 37 D CB -0.071 40.753 40.800 0.040 0.000 0.946 37 D HN 0.421 nan 8.370 nan 0.000 0.505 38 R N 0.102 120.697 120.500 0.159 0.000 2.744 38 R HA 0.351 4.683 4.340 -0.014 0.000 0.279 38 R C -0.731 175.671 176.300 0.170 0.000 0.977 38 R CA -0.919 55.294 56.100 0.188 0.000 0.906 38 R CB 1.224 31.702 30.300 0.297 0.000 1.197 38 R HN -0.104 nan 8.270 nan 0.000 0.463 39 N N 0.574 119.342 118.700 0.114 0.000 2.454 39 N HA 0.088 4.820 4.740 -0.014 0.000 0.254 39 N C -0.790 174.740 175.510 0.034 0.000 1.228 39 N CA 0.108 53.197 53.050 0.066 0.000 0.900 39 N CB 0.806 39.328 38.487 0.059 0.000 1.089 39 N HN 0.165 nan 8.380 nan 0.000 0.449 40 V N 2.215 122.112 119.914 -0.027 0.000 2.349 40 V HA 0.192 4.304 4.120 -0.014 0.000 0.284 40 V C 0.059 176.183 176.094 0.049 0.000 1.014 40 V CA -0.915 61.316 62.300 -0.115 0.000 0.826 40 V CB 0.894 32.543 31.823 -0.290 0.000 1.009 40 V HN 0.739 nan 8.190 nan 0.000 0.431 41 C N 5.802 125.133 119.300 0.052 0.000 2.679 41 C HA 0.475 4.927 4.460 -0.014 0.000 0.417 41 C C 0.206 175.427 174.990 0.386 0.000 1.302 41 C CA -0.316 58.809 59.018 0.178 0.000 1.973 41 C CB -1.069 26.662 27.740 -0.015 0.000 2.715 41 C HN 0.837 nan 8.230 nan 0.000 0.628 42 F N 0.163 120.297 119.950 0.306 0.000 2.613 42 F HA 0.784 5.303 4.527 -0.014 0.000 0.314 42 F C -0.802 175.098 175.800 0.167 0.000 1.075 42 F CA -1.146 57.011 58.000 0.261 0.000 0.945 42 F CB 1.246 40.303 39.000 0.094 0.000 1.310 42 F HN 0.371 nan 8.300 nan 0.000 0.467 43 K N 2.049 122.407 120.400 -0.069 0.000 2.422 43 K HA 0.662 4.974 4.320 -0.014 0.000 0.251 43 K C -1.823 174.768 176.600 -0.016 0.000 0.933 43 K CA -1.154 54.921 56.287 -0.353 0.000 0.798 43 K CB 2.906 35.022 32.500 -0.641 0.000 1.238 43 K HN 0.603 nan 8.250 nan 0.000 0.428 44 V N 3.271 123.183 119.914 -0.004 0.000 2.313 44 V HA 0.327 4.439 4.120 -0.014 0.000 0.278 44 V C -0.386 175.716 176.094 0.014 0.000 1.017 44 V CA -0.921 61.436 62.300 0.094 0.000 0.823 44 V CB 0.682 32.616 31.823 0.185 0.000 1.010 44 V HN 0.657 nan 8.190 nan 0.000 0.443 45 K N 2.048 122.449 120.400 0.002 0.000 2.139 45 K HA 0.806 5.118 4.320 -0.014 0.000 0.243 45 K C -0.201 176.394 176.600 -0.008 0.000 0.983 45 K CA -0.593 55.677 56.287 -0.028 0.000 0.890 45 K CB 2.083 34.544 32.500 -0.065 0.000 1.090 45 K HN 0.618 nan 8.250 nan 0.000 0.445 46 T N -0.857 113.662 114.554 -0.058 0.000 2.896 46 T HA 0.183 4.524 4.350 -0.014 0.000 0.297 46 T C 0.568 175.161 174.700 -0.179 0.000 1.108 46 T CA -0.516 61.494 62.100 -0.150 0.000 1.004 46 T CB 1.773 70.575 68.868 -0.109 0.000 1.159 46 T HN 0.505 nan 8.240 nan 0.000 0.499 47 T N 1.876 116.257 114.554 -0.289 0.000 2.937 47 T HA 0.307 4.649 4.350 -0.014 0.000 0.260 47 T C 0.711 175.332 174.700 -0.132 0.000 1.051 47 T CA 0.942 62.930 62.100 -0.188 0.000 1.141 47 T CB -0.101 68.656 68.868 -0.185 0.000 0.879 47 T HN 0.703 nan 8.240 nan 0.000 0.459 48 A N 1.622 124.342 122.820 -0.168 0.000 2.802 48 A HA 0.591 4.903 4.320 -0.014 0.000 0.344 48 A C -1.883 175.687 177.584 -0.023 0.000 1.215 48 A CA -1.350 50.611 52.037 -0.127 0.000 0.821 48 A CB 0.730 19.530 19.000 -0.333 0.000 1.099 48 A HN 0.075 nan 8.150 nan 0.000 0.479 49 P HA -0.209 nan 4.420 nan 0.000 0.216 49 P C 1.585 178.882 177.300 -0.005 0.000 1.157 49 P CA 1.247 64.348 63.100 0.001 0.000 0.880 49 P CB 0.265 31.953 31.700 -0.021 0.000 0.791 50 R N -0.903 119.573 120.500 -0.040 0.000 2.189 50 R HA 0.020 4.351 4.340 -0.014 0.000 0.218 50 R C 2.181 178.425 176.300 -0.094 0.000 1.074 50 R CA 0.981 57.050 56.100 -0.052 0.000 0.991 50 R CB -0.167 30.102 30.300 -0.052 0.000 0.883 50 R HN 0.020 nan 8.270 nan 0.000 0.457 51 R N -1.592 118.813 120.500 -0.157 0.000 2.173 51 R HA 0.099 4.431 4.340 -0.014 0.000 0.208 51 R C -0.040 175.995 176.300 -0.442 0.000 1.035 51 R CA 0.692 56.582 56.100 -0.349 0.000 1.004 51 R CB 0.284 30.254 30.300 -0.550 0.000 0.917 51 R HN 0.138 nan 8.270 nan 0.000 0.462 52 Y N -1.586 118.657 120.300 -0.096 0.000 2.630 52 Y HA 0.390 4.931 4.550 -0.015 0.000 0.337 52 Y C -0.172 175.741 175.900 0.021 0.000 1.051 52 Y CA -1.060 57.036 58.100 -0.006 0.000 1.121 52 Y CB 1.814 40.306 38.460 0.053 0.000 1.299 52 Y HN -0.141 nan 8.280 nan 0.000 0.498 53 C N 1.475 120.928 119.300 0.256 0.000 2.782 53 C HA 0.853 5.305 4.460 -0.014 0.000 0.328 53 C C -1.688 173.403 174.990 0.168 0.000 1.145 53 C CA -0.524 58.589 59.018 0.159 0.000 1.358 53 C CB 0.159 27.960 27.740 0.101 0.000 1.841 53 C HN 0.580 nan 8.230 nan 0.000 0.477 54 V N 7.027 127.014 119.914 0.122 0.000 2.448 54 V HA 0.714 4.825 4.120 -0.014 0.000 0.295 54 V C -0.477 175.670 176.094 0.088 0.000 1.025 54 V CA -0.463 61.904 62.300 0.112 0.000 0.859 54 V CB 1.575 33.461 31.823 0.106 0.000 0.988 54 V HN 0.778 nan 8.190 nan 0.000 0.431 55 R N 4.665 125.218 120.500 0.089 0.000 2.468 55 R HA 0.484 4.816 4.340 -0.014 0.000 0.302 55 R C -3.023 173.334 176.300 0.095 0.000 1.041 55 R CA -2.202 53.946 56.100 0.081 0.000 0.899 55 R CB 2.134 32.471 30.300 0.062 0.000 1.167 55 R HN 0.406 nan 8.270 nan 0.000 0.483 56 P HA 0.192 nan 4.420 nan 0.000 0.282 56 P C 0.255 177.655 177.300 0.166 0.000 1.249 56 P CA -0.543 62.653 63.100 0.161 0.000 0.806 56 P CB 0.906 32.762 31.700 0.259 0.000 0.984 57 N N 0.055 118.777 118.700 0.037 0.000 2.290 57 N HA -0.064 4.667 4.740 -0.014 0.000 0.179 57 N C 0.364 175.730 175.510 -0.239 0.000 1.016 57 N CA 0.797 53.827 53.050 -0.032 0.000 0.871 57 N CB -0.325 38.128 38.487 -0.056 0.000 0.987 57 N HN 0.417 nan 8.380 nan 0.000 0.431 58 S N -2.681 112.771 115.700 -0.414 0.000 2.851 58 S HA 0.913 5.375 4.470 -0.014 0.000 0.317 58 S C 0.043 174.020 174.600 -1.039 0.000 1.144 58 S CA -0.329 57.374 58.200 -0.827 0.000 0.862 58 S CB 1.701 64.625 63.200 -0.460 0.000 1.259 58 S HN 0.815 nan 8.310 nan 0.000 0.564 59 G N -0.678 107.624 108.800 -0.831 0.000 2.359 59 G HA2 0.363 4.314 3.960 -0.014 0.000 0.314 59 G HA3 0.363 4.314 3.960 -0.014 0.000 0.314 59 G C -2.159 172.827 174.900 0.143 0.000 1.364 59 G CA -0.803 44.170 45.100 -0.212 0.000 0.978 59 G HN 0.825 nan 8.290 nan 0.000 0.615 60 I N 0.539 121.256 120.570 0.244 0.000 2.362 60 I HA 0.469 4.631 4.170 -0.014 0.000 0.289 60 I C 0.099 176.343 176.117 0.211 0.000 0.994 60 I CA -0.577 60.859 61.300 0.228 0.000 1.158 60 I CB 1.691 39.762 38.000 0.118 0.000 1.315 60 I HN 0.391 nan 8.210 nan 0.000 0.451 61 I N 6.200 126.875 120.570 0.174 0.000 2.291 61 I HA 0.190 4.351 4.170 -0.014 0.000 0.290 61 I C -0.084 176.052 176.117 0.033 0.000 1.050 61 I CA -0.721 60.616 61.300 0.061 0.000 1.245 61 I CB 0.263 38.239 38.000 -0.040 0.000 1.405 61 I HN 0.473 nan 8.210 nan 0.000 0.478 62 D N 4.777 125.198 120.400 0.034 0.000 2.405 62 D HA 0.001 4.633 4.640 -0.014 0.000 0.232 62 D C 0.413 176.724 176.300 0.019 0.000 1.240 62 D CA 0.248 54.265 54.000 0.029 0.000 0.881 62 D CB 0.613 41.428 40.800 0.025 0.000 1.222 62 D HN 0.584 nan 8.370 nan 0.000 0.482 63 A N 0.170 123.007 122.820 0.029 0.000 2.404 63 A HA 0.501 4.813 4.320 -0.014 0.000 0.273 63 A C 1.311 178.907 177.584 0.019 0.000 1.144 63 A CA 0.351 52.408 52.037 0.033 0.000 0.806 63 A CB -0.158 18.871 19.000 0.050 0.000 1.080 63 A HN 0.858 nan 8.150 nan 0.000 0.509 64 G N 0.769 109.575 108.800 0.011 0.000 2.141 64 G HA2 0.183 4.135 3.960 -0.014 0.000 0.242 64 G HA3 0.183 4.135 3.960 -0.014 0.000 0.242 64 G C 0.410 175.305 174.900 -0.009 0.000 0.982 64 G CA 0.369 45.471 45.100 0.003 0.000 0.662 64 G HN 2.054 nan 8.290 nan 0.000 0.527 65 A N -0.641 122.170 122.820 -0.015 0.000 2.299 65 A HA 0.942 5.254 4.320 -0.014 0.000 0.332 65 A C 0.261 177.818 177.584 -0.045 0.000 1.131 65 A CA 0.357 52.380 52.037 -0.023 0.000 0.844 65 A CB 1.537 20.529 19.000 -0.014 0.000 1.251 65 A HN 1.025 nan 8.150 nan 0.000 0.486 66 S N -0.291 115.379 115.700 -0.051 0.000 2.526 66 S HA 0.702 5.164 4.470 -0.014 0.000 0.293 66 S C -0.644 173.908 174.600 -0.079 0.000 1.092 66 S CA -0.360 57.795 58.200 -0.075 0.000 0.980 66 S CB 1.259 64.421 63.200 -0.063 0.000 1.048 66 S HN 0.949 nan 8.310 nan 0.000 0.483 67 I N 0.140 120.638 120.570 -0.120 0.000 2.730 67 I HA 0.649 4.810 4.170 -0.014 0.000 0.298 67 I C -1.331 174.715 176.117 -0.117 0.000 1.089 67 I CA -0.842 60.393 61.300 -0.108 0.000 1.041 67 I CB 2.005 39.936 38.000 -0.115 0.000 1.235 67 I HN 0.296 nan 8.210 nan 0.000 0.423 68 N N 4.690 123.345 118.700 -0.075 0.000 2.426 68 N HA 0.371 5.103 4.740 -0.014 0.000 0.257 68 N C -0.784 174.696 175.510 -0.050 0.000 1.002 68 N CA -0.291 52.718 53.050 -0.068 0.000 0.942 68 N CB 2.237 40.696 38.487 -0.048 0.000 1.112 68 N HN 0.442 nan 8.380 nan 0.000 0.499 69 V N 1.807 121.684 119.914 -0.062 0.000 2.407 69 V HA 0.190 4.302 4.120 -0.014 0.000 0.278 69 V C 0.513 176.600 176.094 -0.012 0.000 1.037 69 V CA -0.574 61.716 62.300 -0.016 0.000 0.900 69 V CB 1.198 33.014 31.823 -0.012 0.000 0.983 69 V HN 0.527 nan 8.190 nan 0.000 0.459 70 S N 4.243 119.955 115.700 0.020 0.000 2.448 70 S HA 0.373 4.834 4.470 -0.014 0.000 0.279 70 S C -0.127 174.508 174.600 0.059 0.000 1.195 70 S CA -0.347 57.868 58.200 0.025 0.000 1.051 70 S CB 0.991 64.214 63.200 0.038 0.000 0.948 70 S HN 0.480 nan 8.310 nan 0.000 0.493 71 V N 6.180 126.124 119.914 0.050 0.000 2.370 71 V HA 0.421 4.532 4.120 -0.014 0.000 0.279 71 V C -0.154 176.130 176.094 0.317 0.000 1.029 71 V CA -0.235 62.157 62.300 0.154 0.000 0.870 71 V CB 1.051 32.905 31.823 0.052 0.000 0.984 71 V HN 0.838 nan 8.190 nan 0.000 0.451 72 M N 6.275 126.104 119.600 0.382 0.000 2.190 72 M HA 0.501 4.973 4.480 -0.014 0.000 0.312 72 M C -1.270 175.223 176.300 0.323 0.000 0.990 72 M CA -0.683 54.817 55.300 0.333 0.000 0.927 72 M CB 2.112 34.825 32.600 0.188 0.000 1.571 72 M HN 0.397 nan 8.290 nan 0.000 0.427 73 L N 3.634 125.015 121.223 0.263 0.000 2.309 73 L HA 0.455 4.786 4.340 -0.014 0.000 0.282 73 L C -0.302 176.558 176.870 -0.016 0.000 1.036 73 L CA -0.081 54.722 54.840 -0.061 0.000 0.806 73 L CB 1.256 43.226 42.059 -0.149 0.000 1.220 73 L HN 0.564 nan 8.230 nan 0.000 0.429 74 Q N 4.729 124.456 119.800 -0.123 0.000 2.368 74 Q HA 0.366 4.697 4.340 -0.014 0.000 0.237 74 Q C -2.197 173.866 176.000 0.106 0.000 0.987 74 Q CA -1.810 53.982 55.803 -0.018 0.000 0.896 74 Q CB 0.218 28.919 28.738 -0.062 0.000 1.241 74 Q HN 0.468 nan 8.270 nan 0.000 0.485 75 P HA 0.102 nan 4.420 nan 0.000 0.269 75 P C -0.861 176.619 177.300 0.300 0.000 1.209 75 P CA 0.289 63.496 63.100 0.179 0.000 0.776 75 P CB 0.270 32.018 31.700 0.079 0.000 0.876 76 F N -1.452 118.491 119.950 -0.013 0.000 2.877 76 F HA 0.481 5.000 4.527 -0.013 0.000 0.319 76 F C -1.529 174.285 175.800 0.024 0.000 1.174 76 F CA -1.234 56.751 58.000 -0.024 0.000 0.903 76 F CB 0.835 39.785 39.000 -0.085 0.000 1.357 76 F HN -0.009 nan 8.300 nan 0.000 0.472 77 D N 2.002 122.423 120.400 0.036 0.000 2.347 77 D HA 0.136 4.767 4.640 -0.014 0.000 0.235 77 D C -0.537 175.731 176.300 -0.053 0.000 1.149 77 D CA 0.096 54.070 54.000 -0.043 0.000 0.850 77 D CB 0.997 41.827 40.800 0.048 0.000 1.061 77 D HN 0.443 nan 8.370 nan 0.000 0.487 78 Y N 1.638 121.700 120.300 -0.398 0.000 2.153 78 Y HA 0.078 4.621 4.550 -0.011 0.000 0.383 78 Y C 0.923 176.808 175.900 -0.024 0.000 1.281 78 Y CA 0.176 58.107 58.100 -0.282 0.000 1.804 78 Y CB 0.629 38.979 38.460 -0.185 0.000 1.546 78 Y HN 0.279 nan 8.280 nan 0.000 0.694 79 D N -0.024 120.062 120.400 -0.524 0.000 3.486 79 D HA 0.157 4.789 4.640 -0.014 0.000 0.294 79 D C -2.081 173.902 176.300 -0.528 0.000 1.593 79 D CA -0.748 53.043 54.000 -0.349 0.000 0.776 79 D CB -0.004 40.723 40.800 -0.121 0.000 1.353 79 D HN 0.176 nan 8.370 nan 0.000 0.608 80 P HA -0.333 nan 4.420 nan 0.000 0.228 80 P C 0.897 178.036 177.300 -0.267 0.000 0.868 80 P CA 3.018 65.784 63.100 -0.555 0.000 1.096 80 P CB -0.438 31.151 31.700 -0.184 0.000 0.677 81 N N -0.674 117.934 118.700 -0.154 0.000 2.381 81 N HA -0.112 4.620 4.740 -0.014 0.000 0.182 81 N C 0.518 175.986 175.510 -0.069 0.000 1.025 81 N CA 0.282 53.287 53.050 -0.076 0.000 0.888 81 N CB -0.882 37.574 38.487 -0.050 0.000 0.965 81 N HN 0.458 nan 8.380 nan 0.000 0.438 82 E N 0.936 121.077 120.200 -0.098 0.000 2.537 82 E HA -0.057 4.285 4.350 -0.014 0.000 0.269 82 E C -0.816 175.760 176.600 -0.040 0.000 1.038 82 E CA 0.059 56.423 56.400 -0.059 0.000 0.977 82 E CB 0.353 30.029 29.700 -0.039 0.000 0.973 82 E HN 0.122 nan 8.360 nan 0.000 0.456 83 K N 1.250 121.613 120.400 -0.062 0.000 2.203 83 K HA 0.350 4.661 4.320 -0.014 0.000 0.251 83 K C -0.785 175.690 176.600 -0.207 0.000 0.944 83 K CA -0.867 55.359 56.287 -0.101 0.000 0.829 83 K CB 2.113 34.560 32.500 -0.088 0.000 1.125 83 K HN 0.431 nan 8.250 nan 0.000 0.430 84 S N 1.555 117.044 115.700 -0.351 0.000 2.439 84 S HA 0.161 4.623 4.470 -0.014 0.000 0.282 84 S C -0.156 174.199 174.600 -0.408 0.000 1.170 84 S CA -0.535 57.300 58.200 -0.609 0.000 1.054 84 S CB 0.080 62.677 63.200 -1.004 0.000 0.956 84 S HN 0.484 nan 8.310 nan 0.000 0.490 85 K N 3.750 123.885 120.400 -0.442 0.000 2.514 85 K HA 0.121 4.432 4.320 -0.014 0.000 0.207 85 K C -0.464 175.996 176.600 -0.235 0.000 1.035 85 K CA -0.171 55.955 56.287 -0.269 0.000 1.113 85 K CB 0.198 32.590 32.500 -0.180 0.000 0.846 85 K HN 0.735 nan 8.250 nan 0.000 0.491 86 H N 1.026 119.974 119.070 -0.203 0.000 2.582 86 H HA 0.203 4.750 4.556 -0.015 0.000 0.345 86 H C -0.020 174.993 175.328 -0.525 0.000 1.104 86 H CA -0.253 55.579 56.048 -0.360 0.000 1.390 86 H CB 0.889 30.438 29.762 -0.356 0.000 1.461 86 H HN -0.282 nan 8.280 nan 0.000 0.551 87 K N 3.076 123.185 120.400 -0.485 0.000 2.318 87 K HA 0.354 4.666 4.320 -0.014 0.000 0.249 87 K C -1.160 175.013 176.600 -0.711 0.000 0.942 87 K CA -0.663 55.363 56.287 -0.435 0.000 0.808 87 K CB 2.084 34.483 32.500 -0.168 0.000 1.189 87 K HN 0.373 nan 8.250 nan 0.000 0.428 88 F N 2.057 121.980 119.950 -0.046 0.000 2.522 88 F HA 0.566 5.086 4.527 -0.012 0.000 0.324 88 F C 0.371 176.156 175.800 -0.026 0.000 1.077 88 F CA -1.195 56.764 58.000 -0.068 0.000 0.944 88 F CB 1.616 40.570 39.000 -0.076 0.000 1.175 88 F HN 0.239 nan 8.300 nan 0.000 0.468 89 M N 1.543 121.221 119.600 0.130 0.000 2.446 89 M HA 0.801 5.273 4.480 -0.014 0.000 0.294 89 M C -1.885 174.466 176.300 0.084 0.000 1.158 89 M CA -1.024 54.325 55.300 0.082 0.000 0.899 89 M CB 2.248 34.867 32.600 0.032 0.000 1.687 89 M HN 0.245 nan 8.290 nan 0.000 0.455 90 V N 2.264 122.228 119.914 0.084 0.000 2.378 90 V HA 0.372 4.483 4.120 -0.014 0.000 0.288 90 V C -0.380 175.776 176.094 0.102 0.000 1.016 90 V CA -0.450 61.911 62.300 0.103 0.000 0.840 90 V CB 1.556 33.432 31.823 0.089 0.000 0.994 90 V HN 0.858 nan 8.190 nan 0.000 0.431 91 Q N 2.962 122.830 119.800 0.114 0.000 2.290 91 Q HA 0.599 4.930 4.340 -0.014 0.000 0.259 91 Q C -0.171 176.001 176.000 0.288 0.000 0.941 91 Q CA -0.198 55.701 55.803 0.161 0.000 0.912 91 Q CB 2.258 31.058 28.738 0.104 0.000 1.244 91 Q HN 0.952 nan 8.270 nan 0.000 0.441 92 S N 2.575 118.425 115.700 0.250 0.000 2.745 92 S HA 0.862 5.324 4.470 -0.014 0.000 0.306 92 S C -0.410 174.265 174.600 0.127 0.000 1.137 92 S CA -0.826 57.503 58.200 0.215 0.000 0.900 92 S CB 2.285 65.526 63.200 0.068 0.000 1.176 92 S HN 0.650 nan 8.310 nan 0.000 0.520 93 M N 1.239 120.829 119.600 -0.016 0.000 2.405 93 M HA 0.227 4.698 4.480 -0.014 0.000 0.262 93 M C -2.199 174.030 176.300 -0.117 0.000 0.966 93 M CA -0.247 55.012 55.300 -0.068 0.000 0.840 93 M CB 0.968 33.448 32.600 -0.200 0.000 2.036 93 M HN 0.814 nan 8.290 nan 0.000 0.520 94 F N 2.800 122.727 119.950 -0.038 0.000 2.541 94 F HA 0.291 4.810 4.527 -0.013 0.000 0.378 94 F C 1.310 177.067 175.800 -0.071 0.000 1.068 94 F CA 0.256 58.236 58.000 -0.034 0.000 1.199 94 F CB 0.630 39.615 39.000 -0.025 0.000 1.091 94 F HN 0.617 nan 8.300 nan 0.000 0.555 95 A N 7.092 129.957 122.820 0.075 0.000 2.507 95 A HA 0.199 4.511 4.320 -0.014 0.000 0.281 95 A C -2.166 175.439 177.584 0.036 0.000 1.154 95 A CA -1.293 50.750 52.037 0.009 0.000 0.828 95 A CB -1.045 17.961 19.000 0.011 0.000 1.069 95 A HN 0.435 nan 8.150 nan 0.000 0.522 96 P HA -0.086 nan 4.420 nan 0.000 0.261 96 P C 1.362 178.663 177.300 0.002 0.000 1.158 96 P CA 1.069 64.169 63.100 0.000 0.000 0.758 96 P CB 0.328 32.010 31.700 -0.030 0.000 0.763 97 T N -1.121 113.431 114.554 -0.004 0.000 2.882 97 T HA -0.221 4.121 4.350 -0.014 0.000 0.268 97 T C 0.533 175.229 174.700 -0.006 0.000 1.104 97 T CA 1.722 63.819 62.100 -0.006 0.000 1.118 97 T CB -0.550 68.302 68.868 -0.026 0.000 0.831 97 T HN 0.398 nan 8.240 nan 0.000 0.529 98 D N 0.260 120.654 120.400 -0.010 0.000 2.500 98 D HA 0.121 4.752 4.640 -0.014 0.000 0.217 98 D C 0.262 176.556 176.300 -0.010 0.000 1.159 98 D CA -0.023 53.971 54.000 -0.009 0.000 0.828 98 D CB -0.016 40.777 40.800 -0.013 0.000 1.039 98 D HN 0.504 nan 8.370 nan 0.000 0.512 99 T N -0.341 114.205 114.554 -0.013 0.000 2.872 99 T HA -0.029 4.312 4.350 -0.014 0.000 0.292 99 T C 1.469 176.161 174.700 -0.013 0.000 1.036 99 T CA 0.181 62.269 62.100 -0.020 0.000 1.136 99 T CB 1.065 69.918 68.868 -0.026 0.000 1.052 99 T HN -0.163 nan 8.240 nan 0.000 0.512 100 S N 2.372 118.062 115.700 -0.016 0.000 2.406 100 S HA 0.033 4.495 4.470 -0.014 0.000 0.224 100 S C 1.040 175.636 174.600 -0.006 0.000 1.030 100 S CA 0.846 59.041 58.200 -0.009 0.000 0.958 100 S CB -0.177 63.018 63.200 -0.008 0.000 0.811 100 S HN 0.985 nan 8.310 nan 0.000 0.489 101 D N -0.951 119.441 120.400 -0.013 0.000 4.846 101 D HA 0.118 4.749 4.640 -0.014 0.000 0.335 101 D C -0.608 175.679 176.300 -0.021 0.000 1.773 101 D CA -0.502 53.494 54.000 -0.006 0.000 0.986 101 D CB 0.309 41.112 40.800 0.005 0.000 1.526 101 D HN 0.120 nan 8.370 nan 0.000 0.688 102 M N 0.869 120.466 119.600 -0.004 0.000 3.600 102 M HA 0.150 4.622 4.480 -0.014 0.000 0.397 102 M C -0.222 176.111 176.300 0.056 0.000 1.860 102 M CA -0.255 55.038 55.300 -0.012 0.000 0.514 102 M CB 0.858 33.476 32.600 0.030 0.000 1.473 102 M HN 0.464 nan 8.290 nan 0.000 0.485 103 E N 1.005 121.226 120.200 0.035 0.000 2.205 103 E HA 0.267 4.608 4.350 -0.014 0.000 0.219 103 E C 0.818 177.474 176.600 0.095 0.000 0.948 103 E CA 0.841 57.282 56.400 0.068 0.000 0.993 103 E CB 0.412 30.134 29.700 0.037 0.000 1.441 103 E HN 0.579 nan 8.360 nan 0.000 0.511 104 A N 1.150 124.001 122.820 0.051 0.000 2.337 104 A HA 0.197 4.509 4.320 -0.014 0.000 0.227 104 A C 1.882 179.486 177.584 0.034 0.000 1.259 104 A CA 0.068 52.140 52.037 0.058 0.000 0.870 104 A CB -0.127 18.894 19.000 0.035 0.000 0.927 104 A HN 0.195 nan 8.150 nan 0.000 0.497 105 V N -1.734 118.164 119.914 -0.027 0.000 2.343 105 V HA -0.298 3.813 4.120 -0.014 0.000 0.247 105 V C 2.134 178.140 176.094 -0.147 0.000 1.051 105 V CA 1.902 64.114 62.300 -0.146 0.000 1.036 105 V CB -1.105 30.536 31.823 -0.303 0.000 0.654 105 V HN 0.843 nan 8.190 nan 0.000 0.451 106 W N 1.256 122.553 121.300 -0.005 0.000 2.353 106 W HA -0.207 4.445 4.660 -0.014 0.000 0.319 106 W C 2.692 179.210 176.519 -0.002 0.000 1.207 106 W CA 1.944 59.285 57.345 -0.006 0.000 1.291 106 W CB -0.395 29.054 29.460 -0.018 0.000 1.159 106 W HN 0.255 nan 8.180 nan 0.000 0.478 107 K N 1.105 121.645 120.400 0.234 0.000 2.063 107 K HA -0.228 4.083 4.320 -0.014 0.000 0.208 107 K C 1.446 178.098 176.600 0.086 0.000 1.048 107 K CA 2.057 58.425 56.287 0.135 0.000 0.928 107 K CB -0.896 31.660 32.500 0.093 0.000 0.713 107 K HN 0.290 nan 8.250 nan 0.000 0.442 108 E N 0.925 121.159 120.200 0.057 0.000 2.445 108 E HA 0.127 4.469 4.350 -0.014 0.000 0.189 108 E C -0.274 176.334 176.600 0.013 0.000 1.069 108 E CA -0.063 56.353 56.400 0.027 0.000 0.871 108 E CB 0.198 29.904 29.700 0.010 0.000 0.991 108 E HN 0.379 nan 8.360 nan 0.000 0.481 109 A N 1.699 124.534 122.820 0.024 0.000 2.450 109 A HA 0.242 4.554 4.320 -0.014 0.000 0.255 109 A C -0.011 177.593 177.584 0.033 0.000 1.096 109 A CA -0.383 51.657 52.037 0.005 0.000 0.778 109 A CB 0.412 19.410 19.000 -0.003 0.000 1.031 109 A HN 0.049 nan 8.150 nan 0.000 0.494 110 K N 2.445 122.857 120.400 0.020 0.000 2.132 110 K HA 0.279 4.590 4.320 -0.014 0.000 0.240 110 K C -1.449 175.178 176.600 0.044 0.000 1.036 110 K CA -1.120 55.185 56.287 0.029 0.000 0.888 110 K CB 0.444 32.955 32.500 0.019 0.000 1.071 110 K HN 0.477 nan 8.250 nan 0.000 0.502 111 P HA -0.080 nan 4.420 nan 0.000 0.231 111 P C -0.105 177.224 177.300 0.049 0.000 1.168 111 P CA 1.129 64.258 63.100 0.049 0.000 0.779 111 P CB 0.424 32.147 31.700 0.039 0.000 0.844 112 E N 0.643 120.868 120.200 0.041 0.000 2.051 112 E HA -0.092 4.250 4.350 -0.014 0.000 0.189 112 E C 1.467 178.099 176.600 0.053 0.000 0.979 112 E CA 0.830 57.254 56.400 0.041 0.000 0.803 112 E CB -0.641 29.076 29.700 0.029 0.000 0.761 112 E HN 0.337 nan 8.360 nan 0.000 0.451 113 D N 0.940 121.368 120.400 0.047 0.000 2.351 113 D HA -0.029 4.603 4.640 -0.014 0.000 0.216 113 D C 0.650 176.994 176.300 0.073 0.000 0.968 113 D CA 0.534 54.567 54.000 0.055 0.000 0.899 113 D CB 0.223 41.035 40.800 0.021 0.000 0.907 113 D HN 0.113 nan 8.370 nan 0.000 0.514 114 L N 0.813 122.084 121.223 0.080 0.000 2.312 114 L HA 0.354 4.685 4.340 -0.014 0.000 0.281 114 L C 0.164 177.096 176.870 0.103 0.000 1.070 114 L CA -0.202 54.704 54.840 0.109 0.000 0.805 114 L CB 1.275 43.411 42.059 0.129 0.000 1.174 114 L HN -0.308 nan 8.230 nan 0.000 0.434 115 M N 3.037 122.703 119.600 0.110 0.000 2.134 115 M HA 0.342 4.813 4.480 -0.014 0.000 0.310 115 M C -1.253 175.102 176.300 0.092 0.000 0.966 115 M CA -0.504 54.850 55.300 0.089 0.000 0.922 115 M CB 1.772 34.414 32.600 0.070 0.000 1.537 115 M HN 0.466 nan 8.290 nan 0.000 0.424 116 D N 1.014 121.460 120.400 0.078 0.000 2.268 116 D HA 0.694 5.325 4.640 -0.014 0.000 0.249 116 D C -0.840 175.498 176.300 0.063 0.000 1.008 116 D CA -0.302 53.742 54.000 0.072 0.000 0.939 116 D CB 1.772 42.610 40.800 0.063 0.000 1.170 116 D HN 0.392 nan 8.370 nan 0.000 0.468 117 S N 0.390 116.128 115.700 0.063 0.000 2.592 117 S HA 0.334 4.795 4.470 -0.014 0.000 0.275 117 S C -1.198 173.445 174.600 0.072 0.000 1.169 117 S CA -0.913 57.326 58.200 0.065 0.000 0.958 117 S CB 1.529 64.761 63.200 0.054 0.000 1.095 117 S HN 0.384 nan 8.310 nan 0.000 0.471 118 K N 2.370 122.818 120.400 0.080 0.000 2.203 118 K HA 0.783 5.095 4.320 -0.014 0.000 0.251 118 K C -1.634 175.040 176.600 0.123 0.000 0.944 118 K CA -0.725 55.613 56.287 0.086 0.000 0.829 118 K CB 0.770 33.305 32.500 0.057 0.000 1.125 118 K HN 0.468 nan 8.250 nan 0.000 0.430 119 L N 2.574 123.896 121.223 0.165 0.000 2.354 119 L HA 0.541 4.872 4.340 -0.014 0.000 0.269 119 L C -0.090 176.937 176.870 0.262 0.000 1.005 119 L CA -0.817 54.151 54.840 0.214 0.000 0.819 119 L CB 1.791 43.980 42.059 0.215 0.000 1.311 119 L HN 0.588 nan 8.230 nan 0.000 0.423 120 R N 0.088 120.718 120.500 0.217 0.000 2.652 120 R HA 0.569 4.901 4.340 -0.014 0.000 0.271 120 R C -0.764 175.746 176.300 0.351 0.000 1.129 120 R CA -0.095 56.118 56.100 0.188 0.000 1.200 120 R CB 0.882 31.249 30.300 0.111 0.000 1.146 120 R HN 0.709 nan 8.270 nan 0.000 0.581 121 C N 0.707 120.178 119.300 0.285 0.000 2.561 121 C HA 0.833 5.284 4.460 -0.014 0.000 0.319 121 C C -1.147 173.924 174.990 0.134 0.000 1.198 121 C CA -0.349 58.924 59.018 0.425 0.000 1.665 121 C CB 1.057 29.112 27.740 0.524 0.000 2.258 121 C HN 0.450 nan 8.230 nan 0.000 0.493 122 V N 5.238 125.285 119.914 0.221 0.000 2.841 122 V HA 0.594 4.706 4.120 -0.014 0.000 0.310 122 V C -0.846 175.464 176.094 0.360 0.000 1.090 122 V CA -0.374 62.000 62.300 0.124 0.000 0.930 122 V CB 1.751 33.673 31.823 0.165 0.000 1.014 122 V HN 0.752 nan 8.190 nan 0.000 0.425 123 F N 1.506 121.629 119.950 0.288 0.000 2.411 123 F HA 0.714 5.233 4.527 -0.013 0.000 0.324 123 F C 0.547 176.542 175.800 0.324 0.000 1.086 123 F CA -1.496 56.677 58.000 0.288 0.000 1.028 123 F CB 0.940 39.954 39.000 0.022 0.000 1.284 123 F HN 0.411 nan 8.300 nan 0.000 0.501 124 E N 1.662 122.228 120.200 0.610 0.000 2.311 124 E HA 0.515 4.857 4.350 -0.014 0.000 0.281 124 E C -1.112 175.607 176.600 0.198 0.000 0.905 124 E CA -0.505 56.104 56.400 0.348 0.000 0.778 124 E CB 2.463 32.312 29.700 0.247 0.000 1.240 124 E HN 0.494 nan 8.360 nan 0.000 0.410 125 L N 0.000 121.331 121.223 0.180 0.000 2.949 125 L HA 0.000 4.332 4.340 -0.014 0.000 0.249 125 L CA 0.000 54.890 54.840 0.083 0.000 0.813 125 L CB 0.000 42.024 42.059 -0.059 0.000 0.961 125 L HN 0.000 nan 8.230 nan 0.000 0.502