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 3n1s_1_F DATA FIRST_RESID 2 DATA SEQUENCE AEETIFSKII RREIPSDIVY QDDLVTAFRD ISPQAPTHIL IIPNILIPTV DATA SEQUENCE NDVSAEHEQA LGRMITVAAK IAEQEGIAED GYRLIMNTNR HGGQEVYHIH DATA SEQUENCE MHLLGGRPLG PMLAHKGL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.588 177.584 0.006 0.000 1.274 2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 E N 0.616 120.820 120.200 0.006 0.000 2.319 3 E HA 0.341 4.675 4.350 -0.028 0.000 0.268 3 E C -0.418 176.200 176.600 0.030 0.000 1.050 3 E CA -0.362 56.045 56.400 0.012 0.000 0.878 3 E CB 0.660 30.361 29.700 0.002 0.000 1.066 3 E HN 0.574 nan 8.360 nan 0.000 0.406 4 E N 1.296 121.518 120.200 0.037 0.000 2.373 4 E HA 0.052 4.386 4.350 -0.028 0.000 0.267 4 E C 0.024 176.655 176.600 0.052 0.000 1.032 4 E CA -0.001 56.437 56.400 0.063 0.000 0.889 4 E CB 1.025 30.761 29.700 0.061 0.000 0.984 4 E HN 0.523 nan 8.360 nan 0.000 0.425 5 T N -0.613 113.984 114.554 0.072 0.000 2.897 5 T HA 0.225 4.558 4.350 -0.028 0.000 0.278 5 T C 1.197 175.898 174.700 0.003 0.000 0.981 5 T CA -0.743 61.352 62.100 -0.009 0.000 0.973 5 T CB 0.802 69.591 68.868 -0.131 0.000 1.092 5 T HN 0.527 nan 8.240 nan 0.000 0.543 6 I N 0.008 120.554 120.570 -0.039 0.000 2.399 6 I HA -0.121 4.032 4.170 -0.028 0.000 0.254 6 I C 1.536 177.727 176.117 0.125 0.000 1.146 6 I CA 1.483 62.798 61.300 0.025 0.000 1.412 6 I CB -0.261 37.754 38.000 0.025 0.000 1.076 6 I HN 0.598 nan 8.210 nan 0.000 0.432 7 F N 0.559 120.434 119.950 -0.125 0.000 2.216 7 F HA -0.186 4.332 4.527 -0.014 0.000 0.300 7 F C 2.771 178.452 175.800 -0.198 0.000 1.085 7 F CA 1.118 58.977 58.000 -0.234 0.000 1.326 7 F CB -1.570 37.225 39.000 -0.342 0.000 1.027 7 F HN 0.088 nan 8.300 nan 0.000 0.497 8 S N -0.292 115.483 115.700 0.126 0.000 2.368 8 S HA -0.215 4.239 4.470 -0.028 0.000 0.225 8 S C 2.033 176.647 174.600 0.024 0.000 1.030 8 S CA 1.350 59.611 58.200 0.101 0.000 0.999 8 S CB -0.199 63.075 63.200 0.122 0.000 0.844 8 S HN 0.194 nan 8.310 nan 0.000 0.459 9 K N 1.053 121.455 120.400 0.003 0.000 2.148 9 K HA 0.146 4.449 4.320 -0.028 0.000 0.204 9 K C 1.745 178.292 176.600 -0.088 0.000 1.050 9 K CA 0.763 57.031 56.287 -0.032 0.000 0.942 9 K CB -0.229 32.254 32.500 -0.027 0.000 0.724 9 K HN 0.334 nan 8.250 nan 0.000 0.446 10 I N -0.010 120.466 120.570 -0.158 0.000 2.202 10 I HA -0.258 3.895 4.170 -0.028 0.000 0.242 10 I C 1.909 177.887 176.117 -0.232 0.000 1.091 10 I CA 1.098 62.215 61.300 -0.304 0.000 1.368 10 I CB -0.202 37.389 38.000 -0.680 0.000 1.058 10 I HN 0.097 nan 8.210 nan 0.000 0.410 11 I N 0.525 120.997 120.570 -0.163 0.000 2.163 11 I HA -0.302 3.851 4.170 -0.028 0.000 0.243 11 I C 2.386 178.475 176.117 -0.046 0.000 1.085 11 I CA 1.599 62.855 61.300 -0.073 0.000 1.347 11 I CB -0.327 37.672 38.000 -0.002 0.000 1.044 11 I HN 0.132 nan 8.210 nan 0.000 0.408 12 R N 0.766 121.243 120.500 -0.038 0.000 2.313 12 R HA 0.073 4.396 4.340 -0.028 0.000 0.199 12 R C -0.035 176.242 176.300 -0.038 0.000 0.958 12 R CA 0.026 56.111 56.100 -0.024 0.000 1.047 12 R CB 0.170 30.464 30.300 -0.009 0.000 0.955 12 R HN 0.207 nan 8.270 nan 0.000 0.481 13 R N -0.048 120.415 120.500 -0.061 0.000 3.531 13 R HA -0.207 4.117 4.340 -0.028 0.000 0.280 13 R C -0.274 175.995 176.300 -0.052 0.000 1.130 13 R CA 0.866 56.927 56.100 -0.065 0.000 0.757 13 R CB -2.497 27.771 30.300 -0.052 0.000 1.218 13 R HN 0.505 nan 8.270 nan 0.000 0.454 14 E N 0.292 120.461 120.200 -0.051 0.000 2.276 14 E HA 0.120 4.453 4.350 -0.028 0.000 0.193 14 E C 1.051 177.626 176.600 -0.042 0.000 0.983 14 E CA 0.991 57.368 56.400 -0.037 0.000 0.861 14 E CB 0.233 29.916 29.700 -0.027 0.000 0.817 14 E HN 0.615 nan 8.360 nan 0.000 0.485 15 I N -1.938 118.596 120.570 -0.059 0.000 2.647 15 I HA 0.493 4.646 4.170 -0.028 0.000 0.295 15 I C -2.833 173.234 176.117 -0.084 0.000 1.078 15 I CA -3.118 58.145 61.300 -0.061 0.000 1.048 15 I CB 1.776 39.741 38.000 -0.057 0.000 1.239 15 I HN -0.341 nan 8.210 nan 0.000 0.421 16 P HA 0.153 nan 4.420 nan 0.000 0.266 16 P C -0.524 176.710 177.300 -0.110 0.000 1.186 16 P CA 0.188 63.242 63.100 -0.076 0.000 0.767 16 P CB 0.614 32.282 31.700 -0.052 0.000 0.820 17 S N 0.511 116.139 115.700 -0.120 0.000 2.615 17 S HA 0.247 4.700 4.470 -0.028 0.000 0.268 17 S C -1.877 172.676 174.600 -0.079 0.000 1.146 17 S CA -0.704 57.408 58.200 -0.146 0.000 0.818 17 S CB 0.899 63.896 63.200 -0.338 0.000 1.111 17 S HN 0.375 nan 8.310 nan 0.000 0.465 18 D N 2.502 122.889 120.400 -0.022 0.000 2.524 18 D HA 0.319 4.942 4.640 -0.028 0.000 0.222 18 D C -0.265 176.072 176.300 0.062 0.000 1.142 18 D CA -0.249 53.762 54.000 0.018 0.000 0.973 18 D CB -0.514 40.303 40.800 0.028 0.000 1.025 18 D HN 0.503 nan 8.370 nan 0.000 0.519 19 I N 2.906 123.496 120.570 0.033 0.000 2.517 19 I HA -0.048 4.105 4.170 -0.028 0.000 0.285 19 I C 1.801 177.954 176.117 0.060 0.000 1.106 19 I CA -0.356 60.985 61.300 0.068 0.000 1.402 19 I CB 1.477 39.487 38.000 0.018 0.000 1.399 19 I HN 0.206 nan 8.210 nan 0.000 0.535 20 V N 4.528 124.496 119.914 0.090 0.000 3.471 20 V HA 0.169 4.272 4.120 -0.028 0.000 0.258 20 V C -0.031 176.151 176.094 0.146 0.000 1.192 20 V CA 0.309 62.659 62.300 0.083 0.000 1.116 20 V CB -0.538 31.320 31.823 0.058 0.000 0.792 20 V HN 0.700 nan 8.190 nan 0.000 0.459 21 Y N 0.372 120.671 120.300 -0.002 0.000 2.521 21 Y HA 0.641 5.174 4.550 -0.029 0.000 0.332 21 Y C -1.093 174.810 175.900 0.004 0.000 1.121 21 Y CA -0.839 57.257 58.100 -0.006 0.000 1.037 21 Y CB 1.693 40.142 38.460 -0.019 0.000 1.330 21 Y HN 0.251 nan 8.280 nan 0.000 0.452 22 Q N 4.563 124.067 119.800 -0.493 0.000 2.295 22 Q HA 0.414 4.738 4.340 -0.028 0.000 0.268 22 Q C -2.036 173.692 176.000 -0.454 0.000 1.010 22 Q CA -0.639 55.004 55.803 -0.266 0.000 0.856 22 Q CB 1.984 30.658 28.738 -0.108 0.000 1.349 22 Q HN 0.825 nan 8.270 nan 0.000 0.412 23 D N 0.906 121.206 120.400 -0.168 0.000 2.846 23 D HA 0.258 4.881 4.640 -0.028 0.000 0.273 23 D C 0.015 176.324 176.300 0.014 0.000 1.145 23 D CA -0.275 53.677 54.000 -0.081 0.000 1.091 23 D CB 0.282 41.097 40.800 0.026 0.000 1.364 23 D HN 0.369 nan 8.370 nan 0.000 0.613 24 D N -0.980 119.440 120.400 0.033 0.000 2.218 24 D HA -0.006 4.617 4.640 -0.028 0.000 0.204 24 D C 1.632 177.971 176.300 0.064 0.000 0.976 24 D CA 1.040 55.065 54.000 0.040 0.000 0.853 24 D CB 0.195 41.018 40.800 0.039 0.000 0.939 24 D HN 0.316 nan 8.370 nan 0.000 0.481 25 L N -0.545 120.731 121.223 0.090 0.000 2.500 25 L HA 0.162 4.485 4.340 -0.028 0.000 0.219 25 L C 0.621 177.560 176.870 0.116 0.000 1.057 25 L CA -0.003 54.896 54.840 0.099 0.000 0.854 25 L CB 0.698 42.814 42.059 0.095 0.000 1.078 25 L HN -0.134 nan 8.230 nan 0.000 0.480 26 V N -4.005 115.998 119.914 0.148 0.000 3.078 26 V HA 0.699 4.802 4.120 -0.028 0.000 0.311 26 V C -0.719 175.492 176.094 0.194 0.000 1.138 26 V CA -0.326 62.068 62.300 0.156 0.000 1.007 26 V CB 1.977 33.874 31.823 0.124 0.000 1.045 26 V HN -0.061 nan 8.190 nan 0.000 0.432 27 T N 2.309 116.959 114.554 0.160 0.000 2.886 27 T HA 0.871 5.204 4.350 -0.028 0.000 0.292 27 T C -0.359 174.429 174.700 0.145 0.000 1.012 27 T CA 0.040 62.245 62.100 0.175 0.000 0.982 27 T CB 1.535 70.483 68.868 0.133 0.000 1.018 27 T HN 1.498 nan 8.240 nan 0.000 0.451 28 A N 3.047 125.966 122.820 0.166 0.000 2.355 28 A HA 0.969 5.272 4.320 -0.028 0.000 0.317 28 A C -1.148 176.488 177.584 0.087 0.000 1.094 28 A CA -0.822 51.213 52.037 -0.003 0.000 0.764 28 A CB 0.697 19.678 19.000 -0.032 0.000 1.230 28 A HN 0.829 nan 8.150 nan 0.000 0.448 29 F N -0.733 119.137 119.950 -0.133 0.000 2.654 29 F HA 0.725 5.233 4.527 -0.030 0.000 0.308 29 F C -0.280 175.433 175.800 -0.145 0.000 1.108 29 F CA -1.179 56.738 58.000 -0.139 0.000 0.957 29 F CB 1.210 40.097 39.000 -0.188 0.000 1.309 29 F HN 0.553 nan 8.300 nan 0.000 0.446 30 R N 1.628 122.153 120.500 0.043 0.000 2.590 30 R HA 0.085 4.409 4.340 -0.028 0.000 0.274 30 R C -0.288 175.975 176.300 -0.062 0.000 1.061 30 R CA -0.366 55.709 56.100 -0.041 0.000 1.081 30 R CB 0.325 30.626 30.300 0.001 0.000 0.984 30 R HN 0.726 nan 8.270 nan 0.000 0.448 31 D N 2.370 122.638 120.400 -0.222 0.000 2.414 31 D HA -0.063 4.560 4.640 -0.028 0.000 0.242 31 D C 0.971 177.201 176.300 -0.117 0.000 1.129 31 D CA 0.157 53.986 54.000 -0.284 0.000 0.885 31 D CB 0.948 41.260 40.800 -0.814 0.000 1.198 31 D HN 0.483 nan 8.370 nan 0.000 0.437 32 I N 1.717 122.269 120.570 -0.031 0.000 2.676 32 I HA -0.156 3.998 4.170 -0.028 0.000 0.259 32 I C 0.298 176.416 176.117 0.002 0.000 1.194 32 I CA 0.775 62.080 61.300 0.009 0.000 1.473 32 I CB 0.259 38.285 38.000 0.043 0.000 1.096 32 I HN 0.102 nan 8.210 nan 0.000 0.443 33 S N 2.709 118.401 115.700 -0.015 0.000 2.112 33 S HA 0.348 4.801 4.470 -0.028 0.000 0.151 33 S C -2.420 172.205 174.600 0.042 0.000 1.723 33 S CA -0.935 57.279 58.200 0.024 0.000 1.263 33 S CB 0.754 63.985 63.200 0.052 0.000 1.194 33 S HN 0.124 nan 8.310 nan 0.000 0.419 34 P HA 0.135 nan 4.420 nan 0.000 0.268 34 P C -0.200 177.257 177.300 0.261 0.000 1.204 34 P CA 0.033 63.235 63.100 0.170 0.000 0.768 34 P CB 0.710 32.476 31.700 0.110 0.000 0.842 35 Q N 0.645 120.705 119.800 0.433 0.000 2.247 35 Q HA 0.432 4.755 4.340 -0.028 0.000 0.211 35 Q C 0.271 176.296 176.000 0.041 0.000 0.861 35 Q CA -0.050 55.842 55.803 0.149 0.000 0.949 35 Q CB 0.859 29.636 28.738 0.065 0.000 1.115 35 Q HN 0.589 nan 8.270 nan 0.000 0.507 36 A N 0.151 123.008 122.820 0.062 0.000 2.609 36 A HA 0.493 4.796 4.320 -0.028 0.000 0.291 36 A C -2.422 175.198 177.584 0.060 0.000 1.096 36 A CA -1.189 50.863 52.037 0.025 0.000 0.684 36 A CB 0.744 19.725 19.000 -0.032 0.000 1.282 36 A HN -0.189 nan 8.150 nan 0.000 0.412 37 P HA -0.058 nan 4.420 nan 0.000 0.216 37 P C 0.503 177.830 177.300 0.046 0.000 1.153 37 P CA 1.609 64.732 63.100 0.039 0.000 0.858 37 P CB 0.119 31.834 31.700 0.026 0.000 0.789 38 T N -0.270 114.310 114.554 0.043 0.000 2.749 38 T HA 0.271 4.604 4.350 -0.028 0.000 0.287 38 T C -0.683 174.078 174.700 0.102 0.000 0.970 38 T CA -0.256 61.872 62.100 0.047 0.000 0.980 38 T CB 0.097 68.970 68.868 0.008 0.000 0.924 38 T HN 0.127 nan 8.240 nan 0.000 0.456 39 H N 3.585 122.652 119.070 -0.005 0.000 3.108 39 H HA 0.513 5.052 4.556 -0.028 0.000 0.301 39 H C -1.226 174.082 175.328 -0.032 0.000 1.139 39 H CA -0.622 55.431 56.048 0.008 0.000 1.552 39 H CB 0.330 30.115 29.762 0.038 0.000 1.663 39 H HN 0.476 nan 8.280 nan 0.000 0.517 40 I N 5.574 126.239 120.570 0.158 0.000 2.509 40 I HA 0.226 4.379 4.170 -0.028 0.000 0.293 40 I C -0.571 175.447 176.117 -0.165 0.000 1.020 40 I CA -0.785 60.471 61.300 -0.075 0.000 1.088 40 I CB 2.214 40.159 38.000 -0.091 0.000 1.267 40 I HN 0.397 nan 8.210 nan 0.000 0.430 41 L N 6.862 127.795 121.223 -0.484 0.000 2.292 41 L HA 0.538 4.862 4.340 -0.028 0.000 0.284 41 L C -0.630 175.872 176.870 -0.613 0.000 1.065 41 L CA -0.489 53.966 54.840 -0.642 0.000 0.806 41 L CB 1.081 42.477 42.059 -1.105 0.000 1.175 41 L HN 0.435 nan 8.230 nan 0.000 0.431 42 I N 5.160 125.528 120.570 -0.337 0.000 2.418 42 I HA 0.472 4.625 4.170 -0.028 0.000 0.287 42 I C -0.308 175.747 176.117 -0.102 0.000 1.008 42 I CA -0.410 60.768 61.300 -0.204 0.000 1.104 42 I CB 1.779 39.697 38.000 -0.137 0.000 1.264 42 I HN 0.509 nan 8.210 nan 0.000 0.438 43 I N 5.226 125.768 120.570 -0.047 0.000 2.769 43 I HA 0.727 4.880 4.170 -0.028 0.000 0.298 43 I C -2.871 173.327 176.117 0.136 0.000 1.128 43 I CA -2.393 58.951 61.300 0.072 0.000 1.031 43 I CB 2.861 40.873 38.000 0.019 0.000 1.235 43 I HN 0.185 nan 8.210 nan 0.000 0.423 44 P HA 0.221 nan 4.420 nan 0.000 0.277 44 P C -0.624 176.834 177.300 0.263 0.000 1.240 44 P CA -0.158 63.053 63.100 0.186 0.000 0.798 44 P CB 0.859 32.632 31.700 0.121 0.000 0.979 45 N N 0.683 119.489 118.700 0.178 0.000 2.396 45 N HA 0.011 4.734 4.740 -0.028 0.000 0.180 45 N C 0.696 176.314 175.510 0.180 0.000 1.028 45 N CA 0.854 54.006 53.050 0.169 0.000 0.893 45 N CB -0.249 38.304 38.487 0.110 0.000 0.967 45 N HN 0.393 nan 8.380 nan 0.000 0.440 46 I N 1.643 122.290 120.570 0.130 0.000 2.428 46 I HA 0.076 4.229 4.170 -0.028 0.000 0.289 46 I C 0.365 176.443 176.117 -0.065 0.000 1.019 46 I CA -1.144 60.192 61.300 0.059 0.000 1.351 46 I CB 0.692 38.720 38.000 0.047 0.000 1.412 46 I HN -0.035 nan 8.210 nan 0.000 0.513 47 L N 8.432 129.583 121.223 -0.120 0.000 2.500 47 L HA 0.253 4.576 4.340 -0.028 0.000 0.272 47 L C -0.419 176.252 176.870 -0.332 0.000 1.149 47 L CA 0.811 55.419 54.840 -0.387 0.000 0.897 47 L CB -0.394 41.580 42.059 -0.141 0.000 1.178 47 L HN 0.339 nan 8.230 nan 0.000 0.473 48 I N 7.916 128.213 120.570 -0.454 0.000 2.439 48 I HA 0.301 4.454 4.170 -0.028 0.000 0.283 48 I C -1.752 174.258 176.117 -0.179 0.000 1.023 48 I CA -1.572 59.562 61.300 -0.276 0.000 1.100 48 I CB 1.700 39.501 38.000 -0.330 0.000 1.238 48 I HN 0.462 nan 8.210 nan 0.000 0.445 49 P HA -0.073 nan 4.420 nan 0.000 0.216 49 P C 0.358 177.711 177.300 0.089 0.000 1.153 49 P CA 1.231 64.360 63.100 0.049 0.000 0.848 49 P CB 0.184 31.943 31.700 0.098 0.000 0.787 50 T N -6.160 108.430 114.554 0.060 0.000 2.865 50 T HA 0.312 4.645 4.350 -0.028 0.000 0.294 50 T C 0.859 175.567 174.700 0.013 0.000 1.119 50 T CA -0.740 61.387 62.100 0.045 0.000 1.007 50 T CB 1.023 69.952 68.868 0.101 0.000 1.225 50 T HN -0.306 nan 8.240 nan 0.000 0.515 51 V N 1.753 121.669 119.914 0.004 0.000 2.594 51 V HA -0.158 3.945 4.120 -0.028 0.000 0.253 51 V C 2.408 178.515 176.094 0.021 0.000 1.069 51 V CA 2.231 64.534 62.300 0.005 0.000 1.082 51 V CB -1.407 30.416 31.823 -0.001 0.000 0.680 51 V HN 0.881 nan 8.190 nan 0.000 0.469 52 N N 0.261 118.978 118.700 0.029 0.000 2.364 52 N HA -0.153 4.570 4.740 -0.028 0.000 0.183 52 N C 0.997 176.531 175.510 0.039 0.000 1.022 52 N CA 1.185 54.255 53.050 0.033 0.000 0.883 52 N CB -0.076 38.432 38.487 0.035 0.000 0.965 52 N HN 0.528 nan 8.380 nan 0.000 0.438 53 D N 0.578 121.001 120.400 0.038 0.000 2.339 53 D HA 0.009 4.632 4.640 -0.028 0.000 0.217 53 D C 0.481 176.833 176.300 0.086 0.000 1.050 53 D CA 0.109 54.137 54.000 0.048 0.000 0.856 53 D CB 0.206 41.021 40.800 0.026 0.000 0.922 53 D HN 0.125 nan 8.370 nan 0.000 0.518 54 V N -0.137 119.831 119.914 0.091 0.000 2.881 54 V HA 0.564 4.667 4.120 -0.028 0.000 0.303 54 V C 0.365 176.602 176.094 0.237 0.000 1.070 54 V CA -0.599 61.828 62.300 0.211 0.000 1.074 54 V CB 1.421 33.319 31.823 0.125 0.000 1.012 54 V HN 0.119 nan 8.190 nan 0.000 0.482 55 S N 1.757 117.649 115.700 0.319 0.000 2.671 55 S HA 0.794 5.247 4.470 -0.028 0.000 0.277 55 S C 0.872 175.439 174.600 -0.054 0.000 1.165 55 S CA -0.297 57.927 58.200 0.039 0.000 0.822 55 S CB 1.147 64.316 63.200 -0.051 0.000 1.150 55 S HN 1.817 nan 8.310 nan 0.000 0.479 56 A N 1.188 123.968 122.820 -0.067 0.000 1.927 56 A HA -0.197 4.106 4.320 -0.028 0.000 0.220 56 A C 1.992 179.518 177.584 -0.097 0.000 1.185 56 A CA 2.202 54.205 52.037 -0.056 0.000 0.639 56 A CB -1.505 17.469 19.000 -0.044 0.000 0.820 56 A HN 1.028 nan 8.150 nan 0.000 0.451 57 E N -1.234 118.840 120.200 -0.211 0.000 2.338 57 E HA -0.220 4.113 4.350 -0.028 0.000 0.197 57 E C 1.170 177.667 176.600 -0.171 0.000 1.007 57 E CA 1.223 57.497 56.400 -0.210 0.000 0.849 57 E CB -0.481 29.066 29.700 -0.255 0.000 0.774 57 E HN 0.774 nan 8.360 nan 0.000 0.506 58 H N 0.773 119.852 119.070 0.016 0.000 2.548 58 H HA 0.151 4.691 4.556 -0.027 0.000 0.265 58 H C 1.192 176.533 175.328 0.021 0.000 0.969 58 H CA 0.611 56.671 56.048 0.020 0.000 1.155 58 H CB 0.207 29.980 29.762 0.019 0.000 1.394 58 H HN 0.405 nan 8.280 nan 0.000 0.570 59 E N 0.868 121.126 120.200 0.097 0.000 2.118 59 E HA -0.226 4.107 4.350 -0.028 0.000 0.195 59 E C 2.041 178.678 176.600 0.060 0.000 0.992 59 E CA 0.931 57.372 56.400 0.069 0.000 0.804 59 E CB 0.204 29.926 29.700 0.038 0.000 0.741 59 E HN 0.188 nan 8.360 nan 0.000 0.458 60 Q N 0.894 120.728 119.800 0.056 0.000 2.030 60 Q HA -0.156 4.167 4.340 -0.028 0.000 0.204 60 Q C 1.977 178.013 176.000 0.060 0.000 0.986 60 Q CA 2.165 57.998 55.803 0.051 0.000 0.843 60 Q CB -0.509 28.257 28.738 0.047 0.000 0.904 60 Q HN 0.252 nan 8.270 nan 0.000 0.420 61 A N -0.167 122.701 122.820 0.080 0.000 1.930 61 A HA -0.089 4.215 4.320 -0.028 0.000 0.217 61 A C 2.191 179.814 177.584 0.065 0.000 1.175 61 A CA 1.321 53.407 52.037 0.081 0.000 0.627 61 A CB -0.691 18.370 19.000 0.100 0.000 0.815 61 A HN 0.438 nan 8.150 nan 0.000 0.443 62 L N -0.785 120.479 121.223 0.069 0.000 2.056 62 L HA -0.103 4.220 4.340 -0.028 0.000 0.207 62 L C 2.824 179.714 176.870 0.034 0.000 1.078 62 L CA 1.122 55.992 54.840 0.050 0.000 0.749 62 L CB -0.763 41.331 42.059 0.058 0.000 0.901 62 L HN 0.474 nan 8.230 nan 0.000 0.433 63 G N -0.321 108.500 108.800 0.034 0.000 2.408 63 G HA2 -0.288 3.655 3.960 -0.028 0.000 0.217 63 G HA3 -0.288 3.655 3.960 -0.028 0.000 0.217 63 G C 1.696 176.604 174.900 0.013 0.000 1.150 63 G CA 0.559 45.673 45.100 0.022 0.000 0.776 63 G HN 0.171 nan 8.290 nan 0.000 0.542 64 R N 0.249 120.761 120.500 0.020 0.000 2.120 64 R HA 0.092 4.416 4.340 -0.028 0.000 0.234 64 R C 2.515 178.801 176.300 -0.023 0.000 1.123 64 R CA 1.308 57.413 56.100 0.008 0.000 0.975 64 R CB -0.543 29.781 30.300 0.040 0.000 0.866 64 R HN 0.414 nan 8.270 nan 0.000 0.446 65 M N -0.673 118.922 119.600 -0.009 0.000 2.108 65 M HA -0.168 4.295 4.480 -0.028 0.000 0.261 65 M C 1.948 178.216 176.300 -0.053 0.000 1.066 65 M CA 1.769 57.050 55.300 -0.031 0.000 1.107 65 M CB -0.271 32.326 32.600 -0.005 0.000 1.356 65 M HN 0.137 nan 8.290 nan 0.000 0.406 66 I N -0.547 120.007 120.570 -0.027 0.000 2.333 66 I HA -0.211 3.942 4.170 -0.028 0.000 0.246 66 I C 2.656 178.751 176.117 -0.036 0.000 1.106 66 I CA 1.607 62.897 61.300 -0.017 0.000 1.411 66 I CB -0.668 37.336 38.000 0.007 0.000 1.082 66 I HN 0.409 nan 8.210 nan 0.000 0.420 67 T N -1.404 113.124 114.554 -0.043 0.000 2.867 67 T HA -0.080 4.253 4.350 -0.028 0.000 0.268 67 T C 1.843 176.467 174.700 -0.127 0.000 1.057 67 T CA 0.985 63.052 62.100 -0.056 0.000 1.136 67 T CB -0.798 68.049 68.868 -0.034 0.000 0.874 67 T HN 0.118 nan 8.240 nan 0.000 0.466 68 V N 2.093 121.888 119.914 -0.200 0.000 2.358 68 V HA -0.030 4.074 4.120 -0.028 0.000 0.246 68 V C 3.257 179.168 176.094 -0.305 0.000 1.047 68 V CA 1.434 63.501 62.300 -0.390 0.000 1.035 68 V CB -1.425 30.062 31.823 -0.561 0.000 0.658 68 V HN 0.683 nan 8.190 nan 0.000 0.452 69 A N 0.218 122.916 122.820 -0.203 0.000 1.892 69 A HA -0.220 4.083 4.320 -0.028 0.000 0.218 69 A C 2.438 179.885 177.584 -0.229 0.000 1.188 69 A CA 2.398 54.322 52.037 -0.190 0.000 0.631 69 A CB -0.860 18.082 19.000 -0.096 0.000 0.822 69 A HN 0.588 nan 8.150 nan 0.000 0.447 70 A N -0.399 122.340 122.820 -0.135 0.000 1.902 70 A HA -0.176 4.128 4.320 -0.028 0.000 0.217 70 A C 2.151 179.658 177.584 -0.129 0.000 1.181 70 A CA 2.053 54.033 52.037 -0.094 0.000 0.623 70 A CB -0.466 18.532 19.000 -0.003 0.000 0.818 70 A HN 0.594 nan 8.150 nan 0.000 0.443 71 K N -0.212 120.105 120.400 -0.138 0.000 2.026 71 K HA -0.099 4.204 4.320 -0.028 0.000 0.208 71 K C 1.840 178.363 176.600 -0.128 0.000 1.048 71 K CA 1.700 57.916 56.287 -0.117 0.000 0.929 71 K CB -0.323 32.097 32.500 -0.133 0.000 0.713 71 K HN 0.502 nan 8.250 nan 0.000 0.439 72 I N 1.085 121.545 120.570 -0.183 0.000 2.252 72 I HA -0.229 3.925 4.170 -0.028 0.000 0.245 72 I C 2.555 178.560 176.117 -0.187 0.000 1.102 72 I CA 1.052 62.256 61.300 -0.160 0.000 1.385 72 I CB -0.437 37.459 38.000 -0.174 0.000 1.064 72 I HN 0.259 nan 8.210 nan 0.000 0.414 73 A N 0.465 123.102 122.820 -0.306 0.000 1.917 73 A HA -0.298 4.005 4.320 -0.028 0.000 0.219 73 A C 2.332 179.804 177.584 -0.187 0.000 1.182 73 A CA 2.161 53.961 52.037 -0.395 0.000 0.633 73 A CB -0.713 17.748 19.000 -0.897 0.000 0.819 73 A HN 0.514 nan 8.150 nan 0.000 0.448 74 E N -0.454 119.671 120.200 -0.126 0.000 2.051 74 E HA -0.260 4.073 4.350 -0.028 0.000 0.192 74 E C 2.213 178.789 176.600 -0.040 0.000 0.991 74 E CA 1.452 57.821 56.400 -0.052 0.000 0.799 74 E CB -0.177 29.505 29.700 -0.030 0.000 0.748 74 E HN 0.778 nan 8.360 nan 0.000 0.449 75 Q N -0.083 119.690 119.800 -0.046 0.000 2.124 75 Q HA -0.147 4.177 4.340 -0.028 0.000 0.202 75 Q C 1.863 177.847 176.000 -0.026 0.000 0.977 75 Q CA 1.033 56.821 55.803 -0.026 0.000 0.850 75 Q CB 0.060 28.789 28.738 -0.016 0.000 0.901 75 Q HN 0.235 nan 8.270 nan 0.000 0.429 76 E N -0.516 119.656 120.200 -0.046 0.000 2.482 76 E HA -0.030 4.304 4.350 -0.028 0.000 0.196 76 E C 0.957 177.544 176.600 -0.022 0.000 1.047 76 E CA 0.704 57.082 56.400 -0.037 0.000 0.869 76 E CB 0.251 29.916 29.700 -0.057 0.000 0.836 76 E HN 0.531 nan 8.360 nan 0.000 0.520 77 G N 2.307 111.095 108.800 -0.020 0.000 2.179 77 G HA2 -0.289 3.654 3.960 -0.028 0.000 0.257 77 G HA3 -0.289 3.654 3.960 -0.028 0.000 0.257 77 G C 0.863 175.769 174.900 0.010 0.000 1.010 77 G CA 0.685 45.783 45.100 -0.002 0.000 0.736 77 G HN 0.490 nan 8.290 nan 0.000 0.513 78 I N -3.406 117.167 120.570 0.004 0.000 4.018 78 I HA 0.683 4.836 4.170 -0.028 0.000 0.337 78 I C 2.010 178.205 176.117 0.130 0.000 1.327 78 I CA 0.654 61.983 61.300 0.048 0.000 1.100 78 I CB 0.083 38.105 38.000 0.036 0.000 1.025 78 I HN 0.104 nan 8.210 nan 0.000 0.396 79 A N 1.629 124.507 122.820 0.097 0.000 1.898 79 A HA -0.184 4.120 4.320 -0.028 0.000 0.216 79 A C 2.375 180.067 177.584 0.179 0.000 1.181 79 A CA 1.877 54.034 52.037 0.200 0.000 0.620 79 A CB -0.492 18.570 19.000 0.103 0.000 0.819 79 A HN 0.602 nan 8.150 nan 0.000 0.442 80 E N -0.425 119.832 120.200 0.094 0.000 2.046 80 E HA -0.180 4.154 4.350 -0.028 0.000 0.190 80 E C 1.259 177.886 176.600 0.044 0.000 0.982 80 E CA 1.071 57.505 56.400 0.056 0.000 0.800 80 E CB -0.070 29.651 29.700 0.035 0.000 0.756 80 E HN 0.505 nan 8.360 nan 0.000 0.449 81 D N -0.224 120.208 120.400 0.053 0.000 2.117 81 D HA -0.009 4.615 4.640 -0.028 0.000 0.197 81 D C 1.011 177.328 176.300 0.029 0.000 0.987 81 D CA 1.501 55.523 54.000 0.037 0.000 0.829 81 D CB 0.018 40.843 40.800 0.041 0.000 0.961 81 D HN 0.355 nan 8.370 nan 0.000 0.460 82 G N -0.835 108.013 108.800 0.081 0.000 2.381 82 G HA2 0.244 4.187 3.960 -0.028 0.000 0.672 82 G HA3 0.244 4.187 3.960 -0.028 0.000 0.672 82 G C -1.514 173.469 174.900 0.137 0.000 1.324 82 G CA -0.471 44.630 45.100 0.002 0.000 0.975 82 G HN 0.256 nan 8.290 nan 0.000 0.593 83 Y N -2.804 117.483 120.300 -0.023 0.000 2.741 83 Y HA 0.872 5.405 4.550 -0.028 0.000 0.339 83 Y C -0.681 175.200 175.900 -0.031 0.000 1.226 83 Y CA -1.291 56.793 58.100 -0.028 0.000 1.072 83 Y CB 1.074 39.518 38.460 -0.026 0.000 1.331 83 Y HN 0.841 nan 8.280 nan 0.000 0.453 84 R N 1.394 121.984 120.500 0.150 0.000 2.686 84 R HA 0.794 5.117 4.340 -0.028 0.000 0.286 84 R C -2.091 174.283 176.300 0.123 0.000 0.969 84 R CA -0.857 55.278 56.100 0.058 0.000 0.898 84 R CB 1.690 31.988 30.300 -0.004 0.000 1.183 84 R HN 0.857 nan 8.270 nan 0.000 0.456 85 L N 5.631 126.910 121.223 0.092 0.000 2.313 85 L HA 0.579 4.902 4.340 -0.028 0.000 0.283 85 L C -0.640 176.259 176.870 0.050 0.000 1.013 85 L CA -0.673 54.220 54.840 0.088 0.000 0.816 85 L CB 1.774 43.889 42.059 0.093 0.000 1.236 85 L HN 0.513 nan 8.230 nan 0.000 0.419 86 I N 3.708 124.321 120.570 0.071 0.000 2.569 86 I HA 0.466 4.619 4.170 -0.028 0.000 0.290 86 I C -0.788 175.386 176.117 0.095 0.000 1.088 86 I CA -0.445 60.886 61.300 0.052 0.000 1.047 86 I CB 2.479 40.475 38.000 -0.007 0.000 1.237 86 I HN 0.607 nan 8.210 nan 0.000 0.421 87 M N 6.031 125.647 119.600 0.027 0.000 2.259 87 M HA 0.467 4.930 4.480 -0.028 0.000 0.304 87 M C -1.548 174.728 176.300 -0.039 0.000 1.019 87 M CA -0.400 54.886 55.300 -0.023 0.000 0.922 87 M CB 1.429 34.000 32.600 -0.048 0.000 1.600 87 M HN 0.438 nan 8.290 nan 0.000 0.433 88 N N 2.778 121.435 118.700 -0.072 0.000 2.421 88 N HA 0.485 5.208 4.740 -0.028 0.000 0.285 88 N C -1.381 174.080 175.510 -0.082 0.000 1.027 88 N CA -0.293 52.726 53.050 -0.051 0.000 0.918 88 N CB 1.996 40.471 38.487 -0.019 0.000 1.152 88 N HN 0.571 nan 8.380 nan 0.000 0.485 89 T N 2.343 116.876 114.554 -0.035 0.000 2.841 89 T HA 0.378 4.711 4.350 -0.028 0.000 0.285 89 T C 0.088 174.804 174.700 0.026 0.000 0.991 89 T CA -0.502 61.583 62.100 -0.025 0.000 0.966 89 T CB 0.939 69.805 68.868 -0.004 0.000 0.962 89 T HN 0.487 nan 8.240 nan 0.000 0.438 90 N N 1.651 120.387 118.700 0.060 0.000 2.247 90 N HA -0.196 4.528 4.740 -0.028 0.000 0.143 90 N C 0.907 176.493 175.510 0.126 0.000 0.842 90 N CA 0.501 53.643 53.050 0.155 0.000 0.870 90 N CB -0.250 38.301 38.487 0.106 0.000 0.818 90 N HN 0.573 nan 8.380 nan 0.000 0.695 91 R N -0.200 120.358 120.500 0.097 0.000 2.276 91 R HA 0.085 4.409 4.340 -0.028 0.000 0.203 91 R C 1.272 177.702 176.300 0.216 0.000 1.017 91 R CA 0.917 57.086 56.100 0.115 0.000 1.010 91 R CB -0.217 30.123 30.300 0.067 0.000 0.900 91 R HN 0.443 nan 8.270 nan 0.000 0.469 92 H N -2.000 117.097 119.070 0.044 0.000 2.520 92 H HA 0.231 4.772 4.556 -0.026 0.000 0.279 92 H C 1.836 177.178 175.328 0.023 0.000 0.990 92 H CA 1.061 57.127 56.048 0.031 0.000 1.288 92 H CB -0.053 29.725 29.762 0.025 0.000 1.446 92 H HN 0.260 nan 8.280 nan 0.000 0.538 93 G N -0.712 108.174 108.800 0.144 0.000 2.623 93 G HA2 0.176 4.119 3.960 -0.028 0.000 0.214 93 G HA3 0.176 4.119 3.960 -0.028 0.000 0.214 93 G C 1.146 176.077 174.900 0.051 0.000 1.138 93 G CA 0.506 45.648 45.100 0.070 0.000 0.794 93 G HN 0.616 nan 8.290 nan 0.000 0.535 94 G N -0.633 108.212 108.800 0.074 0.000 2.137 94 G HA2 -0.274 3.670 3.960 -0.028 0.000 0.237 94 G HA3 -0.274 3.670 3.960 -0.028 0.000 0.237 94 G C 0.169 175.105 174.900 0.061 0.000 1.002 94 G CA 0.347 45.489 45.100 0.069 0.000 0.702 94 G HN 0.760 nan 8.290 nan 0.000 0.515 95 Q N -0.156 119.660 119.800 0.027 0.000 2.300 95 Q HA 0.388 4.712 4.340 -0.028 0.000 0.280 95 Q C 1.142 177.124 176.000 -0.030 0.000 1.033 95 Q CA 0.710 56.466 55.803 -0.078 0.000 0.903 95 Q CB 0.326 28.884 28.738 -0.301 0.000 1.195 95 Q HN 0.646 nan 8.270 nan 0.000 0.386 96 E N 2.108 122.311 120.200 0.005 0.000 2.364 96 E HA 0.114 4.447 4.350 -0.028 0.000 0.203 96 E C -0.571 176.068 176.600 0.066 0.000 0.888 96 E CA 0.053 56.513 56.400 0.099 0.000 0.989 96 E CB 1.068 30.832 29.700 0.106 0.000 0.985 96 E HN 0.333 nan 8.360 nan 0.000 0.499 97 V N 1.932 121.799 119.914 -0.079 0.000 2.370 97 V HA 0.165 4.268 4.120 -0.028 0.000 0.283 97 V C -0.939 175.019 176.094 -0.226 0.000 1.023 97 V CA -0.492 61.687 62.300 -0.201 0.000 0.857 97 V CB 0.602 32.041 31.823 -0.640 0.000 0.985 97 V HN 0.207 nan 8.190 nan 0.000 0.443 98 Y N 4.384 124.655 120.300 -0.049 0.000 2.930 98 Y HA 0.347 4.894 4.550 -0.005 0.000 0.386 98 Y C 0.532 176.473 175.900 0.068 0.000 1.185 98 Y CA 0.025 58.140 58.100 0.025 0.000 1.922 98 Y CB -0.271 38.191 38.460 0.004 0.000 2.006 98 Y HN 0.727 nan 8.280 nan 0.000 0.431 99 H N 0.624 119.703 119.070 0.015 0.000 3.017 99 H HA 0.389 4.926 4.556 -0.031 0.000 0.340 99 H C -0.328 175.143 175.328 0.238 0.000 1.014 99 H CA -1.261 54.850 56.048 0.106 0.000 1.341 99 H CB 0.973 30.804 29.762 0.115 0.000 1.739 99 H HN 0.356 nan 8.280 nan 0.000 0.506 100 I N 3.192 123.962 120.570 0.333 0.000 2.752 100 I HA 0.230 4.383 4.170 -0.028 0.000 0.287 100 I C -0.584 175.784 176.117 0.419 0.000 1.188 100 I CA 0.120 61.572 61.300 0.253 0.000 1.427 100 I CB 0.565 38.606 38.000 0.069 0.000 1.365 100 I HN 0.617 nan 8.210 nan 0.000 0.585 101 H N 4.401 123.534 119.070 0.105 0.000 3.079 101 H HA 0.422 4.960 4.556 -0.031 0.000 0.356 101 H C -1.888 173.408 175.328 -0.054 0.000 1.221 101 H CA -1.280 54.781 56.048 0.021 0.000 1.185 101 H CB 1.317 31.088 29.762 0.015 0.000 1.882 101 H HN 0.798 nan 8.280 nan 0.000 0.543 102 M N 3.003 122.572 119.600 -0.052 0.000 2.238 102 M HA 0.264 4.728 4.480 -0.028 0.000 0.350 102 M C -0.839 175.409 176.300 -0.085 0.000 1.138 102 M CA -0.555 54.710 55.300 -0.059 0.000 1.040 102 M CB 0.884 33.469 32.600 -0.024 0.000 1.639 102 M HN 0.599 nan 8.290 nan 0.000 0.451 103 H N 5.042 124.126 119.070 0.024 0.000 2.668 103 H HA 0.229 4.768 4.556 -0.029 0.000 0.303 103 H C -0.967 174.367 175.328 0.011 0.000 1.074 103 H CA -0.445 55.643 56.048 0.066 0.000 1.406 103 H CB 1.034 30.837 29.762 0.069 0.000 1.442 103 H HN 0.499 nan 8.280 nan 0.000 0.482 104 L N 5.670 126.952 121.223 0.100 0.000 2.257 104 L HA 0.326 4.650 4.340 -0.028 0.000 0.290 104 L C -1.248 175.645 176.870 0.037 0.000 1.044 104 L CA -0.218 54.646 54.840 0.040 0.000 0.810 104 L CB 0.314 42.338 42.059 -0.058 0.000 1.193 104 L HN 0.439 nan 8.230 nan 0.000 0.425 105 L N 5.759 126.997 121.223 0.025 0.000 2.385 105 L HA 0.984 5.307 4.340 -0.028 0.000 0.273 105 L C 0.245 177.139 176.870 0.040 0.000 0.990 105 L CA -0.215 54.603 54.840 -0.036 0.000 0.821 105 L CB 1.918 43.900 42.059 -0.128 0.000 1.279 105 L HN 0.810 nan 8.230 nan 0.000 0.412 106 G N -0.038 108.779 108.800 0.029 0.000 2.428 106 G HA2 0.512 4.456 3.960 -0.028 0.000 0.304 106 G HA3 0.512 4.456 3.960 -0.028 0.000 0.304 106 G C 0.044 174.966 174.900 0.037 0.000 1.303 106 G CA 0.289 45.427 45.100 0.063 0.000 0.825 106 G HN 0.876 nan 8.290 nan 0.000 0.484 107 G N -1.171 107.654 108.800 0.042 0.000 2.253 107 G HA2 0.150 4.093 3.960 -0.028 0.000 0.209 107 G HA3 0.150 4.093 3.960 -0.028 0.000 0.209 107 G C 0.330 175.244 174.900 0.023 0.000 0.997 107 G CA 1.083 46.200 45.100 0.029 0.000 0.640 107 G HN 1.758 nan 8.290 nan 0.000 0.496 108 R N -0.697 119.816 120.500 0.020 0.000 2.734 108 R HA 0.647 4.970 4.340 -0.028 0.000 0.271 108 R C -3.433 172.872 176.300 0.008 0.000 1.021 108 R CA -1.775 54.332 56.100 0.012 0.000 0.893 108 R CB 0.693 30.998 30.300 0.008 0.000 1.244 108 R HN 0.013 nan 8.270 nan 0.000 0.464 109 P HA 0.055 nan 4.420 nan 0.000 0.263 109 P C -0.091 177.204 177.300 -0.009 0.000 1.195 109 P CA 0.027 63.124 63.100 -0.005 0.000 0.762 109 P CB 0.445 32.141 31.700 -0.006 0.000 0.799 110 L N 2.327 123.541 121.223 -0.015 0.000 2.591 110 L HA 0.219 4.543 4.340 -0.028 0.000 0.228 110 L C 1.428 178.283 176.870 -0.024 0.000 1.133 110 L CA 0.464 55.292 54.840 -0.021 0.000 0.880 110 L CB -0.855 41.188 42.059 -0.026 0.000 1.033 110 L HN 0.682 nan 8.230 nan 0.000 0.450 111 G N 0.824 109.611 108.800 -0.021 0.000 2.693 111 G HA2 -0.216 3.727 3.960 -0.028 0.000 0.226 111 G HA3 -0.216 3.727 3.960 -0.028 0.000 0.226 111 G C -2.540 172.346 174.900 -0.023 0.000 1.354 111 G CA -0.696 44.393 45.100 -0.019 0.000 0.873 111 G HN 0.089 nan 8.290 nan 0.000 0.562 112 P HA 0.182 nan 4.420 nan 0.000 0.271 112 P C 1.151 178.434 177.300 -0.029 0.000 1.218 112 P CA 0.125 63.211 63.100 -0.023 0.000 0.780 112 P CB 0.739 32.431 31.700 -0.015 0.000 0.901 113 M N 2.756 122.336 119.600 -0.033 0.000 2.106 113 M HA -0.177 4.287 4.480 -0.028 0.000 0.259 113 M C 0.924 177.203 176.300 -0.035 0.000 1.068 113 M CA 2.089 57.367 55.300 -0.037 0.000 1.100 113 M CB -0.207 32.370 32.600 -0.039 0.000 1.351 113 M HN 0.314 nan 8.290 nan 0.000 0.404 114 L N -1.819 119.384 121.223 -0.032 0.000 2.577 114 L HA 0.282 4.605 4.340 -0.028 0.000 0.225 114 L C 1.666 178.533 176.870 -0.005 0.000 1.053 114 L CA 0.505 55.330 54.840 -0.026 0.000 0.866 114 L CB 0.019 42.055 42.059 -0.039 0.000 1.132 114 L HN 0.460 nan 8.230 nan 0.000 0.486 115 A N -0.403 122.417 122.820 0.000 0.000 3.413 115 A HA -0.304 4.000 4.320 -0.028 0.000 0.268 115 A C 0.495 178.141 177.584 0.103 0.000 1.128 115 A CA 1.780 53.835 52.037 0.031 0.000 1.062 115 A CB -2.177 16.834 19.000 0.018 0.000 1.121 115 A HN 0.605 nan 8.150 nan 0.000 0.895 116 H N -0.631 118.424 119.070 -0.026 0.000 2.966 116 H HA 0.516 5.055 4.556 -0.028 0.000 0.347 116 H C -0.891 174.421 175.328 -0.026 0.000 1.048 116 H CA -0.538 55.495 56.048 -0.024 0.000 1.295 116 H CB 0.988 30.735 29.762 -0.025 0.000 1.744 116 H HN 0.439 nan 8.280 nan 0.000 0.513 117 K N 2.674 122.678 120.400 -0.661 0.000 2.138 117 K HA 0.630 4.933 4.320 -0.028 0.000 0.263 117 K C -0.402 175.778 176.600 -0.699 0.000 0.965 117 K CA -0.830 55.157 56.287 -0.500 0.000 0.868 117 K CB 2.291 34.637 32.500 -0.256 0.000 1.083 117 K HN 0.720 nan 8.250 nan 0.000 0.443 118 G N 1.482 110.071 108.800 -0.352 0.000 2.556 118 G HA2 0.400 4.343 3.960 -0.028 0.000 0.294 118 G HA3 0.400 4.343 3.960 -0.028 0.000 0.294 118 G C -1.936 172.910 174.900 -0.090 0.000 1.516 118 G CA -0.681 44.302 45.100 -0.194 0.000 0.824 118 G HN 0.210 nan 8.290 nan 0.000 0.535 119 L N 0.000 121.195 121.223 -0.047 0.000 2.949 119 L HA 0.000 4.323 4.340 -0.028 0.000 0.249 119 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 119 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 119 L HN 0.000 nan 8.230 nan 0.000 0.502