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_B 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 0.000 177.584 177.584 -0.001 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 2 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 3 E N 0.926 121.127 120.200 0.001 0.000 2.277 3 E HA 0.503 4.853 4.350 -0.000 0.000 0.274 3 E C -0.200 176.415 176.600 0.025 0.000 1.022 3 E CA -0.194 56.212 56.400 0.010 0.000 0.853 3 E CB 0.787 30.489 29.700 0.004 0.000 1.086 3 E HN 0.509 nan 8.360 nan 0.000 0.397 4 E N 0.738 120.960 120.200 0.036 0.000 2.398 4 E HA 0.148 4.498 4.350 -0.000 0.000 0.263 4 E C -0.002 176.634 176.600 0.060 0.000 1.046 4 E CA 0.055 56.495 56.400 0.068 0.000 0.908 4 E CB 0.643 30.389 29.700 0.077 0.000 0.963 4 E HN 0.635 nan 8.360 nan 0.000 0.431 5 T N -0.749 113.853 114.554 0.081 0.000 2.884 5 T HA 0.235 4.585 4.350 -0.000 0.000 0.277 5 T C 1.221 175.934 174.700 0.022 0.000 0.976 5 T CA -0.739 61.361 62.100 0.000 0.000 0.956 5 T CB 0.658 69.445 68.868 -0.135 0.000 1.113 5 T HN 0.539 nan 8.240 nan 0.000 0.554 6 I N -0.208 120.350 120.570 -0.020 0.000 2.530 6 I HA -0.086 4.083 4.170 -0.000 0.000 0.257 6 I C 1.540 177.766 176.117 0.182 0.000 1.179 6 I CA 1.251 62.583 61.300 0.053 0.000 1.440 6 I CB -0.238 37.787 38.000 0.040 0.000 1.087 6 I HN 0.548 nan 8.210 nan 0.000 0.440 7 F N 0.729 120.658 119.950 -0.035 0.000 2.202 7 F HA -0.206 4.321 4.527 -0.000 0.000 0.301 7 F C 2.803 178.575 175.800 -0.047 0.000 1.082 7 F CA 1.145 59.103 58.000 -0.070 0.000 1.313 7 F CB -1.543 37.319 39.000 -0.230 0.000 1.024 7 F HN 0.090 nan 8.300 nan 0.000 0.495 8 S N -0.213 115.614 115.700 0.211 0.000 2.382 8 S HA -0.169 4.300 4.470 -0.000 0.000 0.228 8 S C 1.939 176.589 174.600 0.085 0.000 1.027 8 S CA 1.058 59.355 58.200 0.161 0.000 0.991 8 S CB -0.195 63.103 63.200 0.164 0.000 0.823 8 S HN 0.384 nan 8.310 nan 0.000 0.469 9 K N 0.735 121.170 120.400 0.059 0.000 2.148 9 K HA 0.057 4.376 4.320 -0.000 0.000 0.204 9 K C 1.883 178.468 176.600 -0.026 0.000 1.050 9 K CA 0.968 57.263 56.287 0.014 0.000 0.942 9 K CB -0.264 32.239 32.500 0.004 0.000 0.724 9 K HN 0.343 nan 8.250 nan 0.000 0.446 10 I N 0.919 121.456 120.570 -0.056 0.000 2.163 10 I HA -0.269 3.901 4.170 -0.000 0.000 0.240 10 I C 2.196 178.259 176.117 -0.091 0.000 1.081 10 I CA 1.210 62.411 61.300 -0.165 0.000 1.353 10 I CB -0.279 37.476 38.000 -0.408 0.000 1.054 10 I HN 0.062 nan 8.210 nan 0.000 0.407 11 I N 0.490 121.052 120.570 -0.014 0.000 2.151 11 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 11 I C 2.134 178.259 176.117 0.012 0.000 1.080 11 I CA 1.625 62.941 61.300 0.026 0.000 1.339 11 I CB -0.343 37.700 38.000 0.073 0.000 1.039 11 I HN 0.157 nan 8.210 nan 0.000 0.409 12 R N 0.665 121.173 120.500 0.013 0.000 2.356 12 R HA 0.185 4.525 4.340 -0.000 0.000 0.234 12 R C 0.034 176.328 176.300 -0.010 0.000 0.929 12 R CA -0.093 56.012 56.100 0.008 0.000 1.084 12 R CB 0.106 30.419 30.300 0.021 0.000 1.105 12 R HN 0.273 nan 8.270 nan 0.000 0.515 13 R N 0.130 120.614 120.500 -0.028 0.000 3.525 13 R HA -0.216 4.123 4.340 -0.000 0.000 0.276 13 R C 0.042 176.322 176.300 -0.033 0.000 1.116 13 R CA 0.843 56.919 56.100 -0.040 0.000 0.745 13 R CB -1.611 28.668 30.300 -0.035 0.000 1.185 13 R HN 0.449 nan 8.270 nan 0.000 0.454 14 E N 0.319 120.501 120.200 -0.030 0.000 2.385 14 E HA 0.058 4.408 4.350 -0.000 0.000 0.194 14 E C 1.100 177.682 176.600 -0.030 0.000 1.013 14 E CA 0.980 57.367 56.400 -0.022 0.000 0.866 14 E CB 0.205 29.898 29.700 -0.011 0.000 0.832 14 E HN 0.566 nan 8.360 nan 0.000 0.500 15 I N -2.440 118.103 120.570 -0.046 0.000 2.934 15 I HA 0.536 4.705 4.170 -0.000 0.000 0.306 15 I C -2.792 173.281 176.117 -0.073 0.000 1.110 15 I CA -3.147 58.120 61.300 -0.054 0.000 1.019 15 I CB 1.638 39.604 38.000 -0.057 0.000 1.227 15 I HN -0.353 nan 8.210 nan 0.000 0.434 16 P HA 0.230 nan 4.420 nan 0.000 0.267 16 P C -0.860 176.373 177.300 -0.110 0.000 1.200 16 P CA 0.090 63.145 63.100 -0.074 0.000 0.772 16 P CB 0.710 32.375 31.700 -0.059 0.000 0.855 17 S N 0.152 115.785 115.700 -0.112 0.000 2.636 17 S HA 0.522 4.991 4.470 -0.000 0.000 0.268 17 S C -1.774 172.764 174.600 -0.103 0.000 1.159 17 S CA -0.856 57.252 58.200 -0.155 0.000 0.815 17 S CB 1.577 64.639 63.200 -0.230 0.000 1.130 17 S HN 0.317 nan 8.310 nan 0.000 0.471 18 D N 0.685 121.028 120.400 -0.095 0.000 2.408 18 D HA 0.452 5.091 4.640 -0.000 0.000 0.261 18 D C -0.917 175.376 176.300 -0.011 0.000 1.190 18 D CA -0.355 53.619 54.000 -0.043 0.000 0.910 18 D CB 0.295 41.080 40.800 -0.025 0.000 1.097 18 D HN 0.606 nan 8.370 nan 0.000 0.522 19 I N 3.643 124.208 120.570 -0.009 0.000 2.416 19 I HA 0.037 4.207 4.170 -0.000 0.000 0.288 19 I C 1.525 177.671 176.117 0.049 0.000 1.051 19 I CA -0.418 60.908 61.300 0.044 0.000 1.375 19 I CB 1.762 39.772 38.000 0.017 0.000 1.407 19 I HN 0.233 nan 8.210 nan 0.000 0.516 20 V N 7.013 126.980 119.914 0.088 0.000 2.488 20 V HA -0.129 3.990 4.120 -0.000 0.000 0.246 20 V C -0.057 176.115 176.094 0.130 0.000 1.046 20 V CA 1.120 63.469 62.300 0.081 0.000 1.053 20 V CB -0.473 31.389 31.823 0.066 0.000 0.679 20 V HN 0.681 nan 8.190 nan 0.000 0.458 21 Y N -0.250 120.043 120.300 -0.012 0.000 2.482 21 Y HA 0.603 5.153 4.550 0.000 0.000 0.334 21 Y C -0.779 175.115 175.900 -0.009 0.000 1.091 21 Y CA -0.965 57.124 58.100 -0.018 0.000 1.027 21 Y CB 1.529 39.968 38.460 -0.034 0.000 1.306 21 Y HN 0.111 nan 8.280 nan 0.000 0.446 22 Q N 4.646 124.113 119.800 -0.555 0.000 2.284 22 Q HA 0.427 4.766 4.340 -0.000 0.000 0.269 22 Q C -1.992 173.724 176.000 -0.474 0.000 1.026 22 Q CA -0.651 54.971 55.803 -0.303 0.000 0.831 22 Q CB 2.033 30.694 28.738 -0.127 0.000 1.322 22 Q HN 0.833 nan 8.270 nan 0.000 0.419 23 D N 0.838 121.136 120.400 -0.171 0.000 2.846 23 D HA 0.246 4.885 4.640 -0.000 0.000 0.273 23 D C -0.013 176.294 176.300 0.012 0.000 1.145 23 D CA -0.308 53.642 54.000 -0.084 0.000 1.091 23 D CB 0.246 41.063 40.800 0.028 0.000 1.364 23 D HN 0.364 nan 8.370 nan 0.000 0.613 24 D N -1.034 119.385 120.400 0.032 0.000 2.218 24 D HA -0.007 4.633 4.640 -0.000 0.000 0.204 24 D C 1.570 177.907 176.300 0.062 0.000 0.976 24 D CA 1.049 55.072 54.000 0.039 0.000 0.853 24 D CB 0.178 41.000 40.800 0.038 0.000 0.939 24 D HN 0.326 nan 8.370 nan 0.000 0.481 25 L N -1.003 120.271 121.223 0.086 0.000 2.577 25 L HA 0.191 4.531 4.340 -0.000 0.000 0.225 25 L C 0.290 177.224 176.870 0.106 0.000 1.053 25 L CA 0.083 54.979 54.840 0.093 0.000 0.866 25 L CB 1.011 43.123 42.059 0.089 0.000 1.132 25 L HN -0.251 nan 8.230 nan 0.000 0.486 26 V N -0.811 119.184 119.914 0.134 0.000 3.007 26 V HA 0.502 4.622 4.120 -0.000 0.000 0.311 26 V C -0.704 175.487 176.094 0.162 0.000 1.120 26 V CA -0.451 61.928 62.300 0.132 0.000 0.980 26 V CB 2.371 34.259 31.823 0.108 0.000 1.033 26 V HN -0.007 nan 8.190 nan 0.000 0.429 27 T N 2.481 117.095 114.554 0.100 0.000 2.886 27 T HA 0.808 5.158 4.350 -0.000 0.000 0.292 27 T C -0.616 174.083 174.700 -0.003 0.000 1.012 27 T CA -0.350 61.809 62.100 0.097 0.000 0.982 27 T CB 1.772 70.693 68.868 0.088 0.000 1.018 27 T HN 1.045 nan 8.240 nan 0.000 0.451 28 A N 2.955 125.799 122.820 0.039 0.000 2.386 28 A HA 1.000 5.320 4.320 -0.000 0.000 0.311 28 A C -1.166 176.395 177.584 -0.038 0.000 1.068 28 A CA -0.866 51.087 52.037 -0.140 0.000 0.743 28 A CB 0.845 19.803 19.000 -0.070 0.000 1.258 28 A HN 0.880 nan 8.150 nan 0.000 0.429 29 F N -0.948 118.912 119.950 -0.150 0.000 2.713 29 F HA 0.716 5.243 4.527 0.000 0.000 0.311 29 F C -0.374 175.335 175.800 -0.153 0.000 1.141 29 F CA -1.236 56.678 58.000 -0.145 0.000 0.939 29 F CB 1.135 40.028 39.000 -0.178 0.000 1.325 29 F HN 0.545 nan 8.300 nan 0.000 0.453 30 R N 1.381 121.966 120.500 0.142 0.000 2.543 30 R HA 0.125 4.465 4.340 -0.000 0.000 0.277 30 R C -0.444 175.881 176.300 0.041 0.000 1.074 30 R CA -0.519 55.602 56.100 0.036 0.000 1.076 30 R CB 0.377 30.698 30.300 0.035 0.000 0.993 30 R HN 0.675 nan 8.270 nan 0.000 0.459 31 D N 2.249 122.565 120.400 -0.140 0.000 2.414 31 D HA -0.066 4.574 4.640 -0.000 0.000 0.242 31 D C 1.001 177.250 176.300 -0.085 0.000 1.129 31 D CA 0.165 54.037 54.000 -0.213 0.000 0.885 31 D CB 0.953 41.317 40.800 -0.727 0.000 1.198 31 D HN 0.487 nan 8.370 nan 0.000 0.437 32 I N 2.050 122.609 120.570 -0.019 0.000 2.614 32 I HA -0.165 4.005 4.170 -0.000 0.000 0.258 32 I C 0.796 176.915 176.117 0.002 0.000 1.189 32 I CA 0.873 62.175 61.300 0.005 0.000 1.462 32 I CB 0.243 38.260 38.000 0.029 0.000 1.092 32 I HN 0.093 nan 8.210 nan 0.000 0.442 33 S N 1.465 117.159 115.700 -0.009 0.000 2.158 33 S HA 0.424 4.894 4.470 -0.000 0.000 0.160 33 S C -2.492 172.141 174.600 0.055 0.000 1.693 33 S CA -1.434 56.783 58.200 0.028 0.000 1.251 33 S CB 0.375 63.605 63.200 0.050 0.000 1.153 33 S HN -0.031 nan 8.310 nan 0.000 0.439 34 P HA 0.200 nan 4.420 nan 0.000 0.267 34 P C 0.026 177.487 177.300 0.268 0.000 1.205 34 P CA 0.046 63.267 63.100 0.203 0.000 0.765 34 P CB 0.458 32.234 31.700 0.127 0.000 0.828 35 Q N 1.115 121.173 119.800 0.430 0.000 2.282 35 Q HA 0.423 4.763 4.340 -0.000 0.000 0.206 35 Q C 0.201 176.219 176.000 0.028 0.000 0.878 35 Q CA -0.026 55.857 55.803 0.133 0.000 0.944 35 Q CB 0.624 29.381 28.738 0.033 0.000 1.100 35 Q HN 0.540 nan 8.270 nan 0.000 0.509 36 A N 0.050 122.904 122.820 0.056 0.000 2.609 36 A HA 0.471 4.790 4.320 -0.000 0.000 0.291 36 A C -2.434 175.186 177.584 0.061 0.000 1.096 36 A CA -1.162 50.890 52.037 0.025 0.000 0.684 36 A CB 0.680 19.665 19.000 -0.025 0.000 1.282 36 A HN -0.182 nan 8.150 nan 0.000 0.412 37 P HA -0.035 nan 4.420 nan 0.000 0.218 37 P C 0.455 177.786 177.300 0.052 0.000 1.148 37 P CA 1.580 64.706 63.100 0.044 0.000 0.822 37 P CB 0.145 31.863 31.700 0.030 0.000 0.784 38 T N -0.338 114.247 114.554 0.051 0.000 2.758 38 T HA 0.284 4.634 4.350 -0.000 0.000 0.285 38 T C -0.778 173.990 174.700 0.112 0.000 0.981 38 T CA -0.306 61.828 62.100 0.056 0.000 0.965 38 T CB 0.273 69.151 68.868 0.016 0.000 0.927 38 T HN 0.109 nan 8.240 nan 0.000 0.448 39 H N 3.588 122.664 119.070 0.010 0.000 3.021 39 H HA 0.501 5.057 4.556 -0.000 0.000 0.293 39 H C -1.205 174.121 175.328 -0.003 0.000 1.244 39 H CA -0.598 55.467 56.048 0.027 0.000 1.596 39 H CB 0.312 30.107 29.762 0.054 0.000 1.720 39 H HN 0.476 nan 8.280 nan 0.000 0.537 40 I N 5.701 126.380 120.570 0.181 0.000 2.465 40 I HA 0.231 4.401 4.170 -0.000 0.000 0.291 40 I C -0.519 175.530 176.117 -0.113 0.000 1.014 40 I CA -0.821 60.460 61.300 -0.032 0.000 1.093 40 I CB 2.197 40.159 38.000 -0.064 0.000 1.267 40 I HN 0.382 nan 8.210 nan 0.000 0.431 41 L N 6.815 127.811 121.223 -0.378 0.000 2.312 41 L HA 0.547 4.887 4.340 -0.000 0.000 0.281 41 L C -0.562 175.980 176.870 -0.546 0.000 1.070 41 L CA -0.525 53.999 54.840 -0.527 0.000 0.805 41 L CB 1.188 42.703 42.059 -0.906 0.000 1.174 41 L HN 0.438 nan 8.230 nan 0.000 0.434 42 I N 4.512 124.882 120.570 -0.334 0.000 2.410 42 I HA 0.451 4.621 4.170 -0.000 0.000 0.286 42 I C -0.559 175.461 176.117 -0.161 0.000 1.009 42 I CA -0.207 60.949 61.300 -0.240 0.000 1.111 42 I CB 1.795 39.702 38.000 -0.156 0.000 1.262 42 I HN 0.434 nan 8.210 nan 0.000 0.443 43 I N 7.809 128.282 120.570 -0.161 0.000 2.498 43 I HA 0.416 4.586 4.170 -0.000 0.000 0.290 43 I C -2.427 173.718 176.117 0.046 0.000 1.032 43 I CA -2.167 59.091 61.300 -0.070 0.000 1.073 43 I CB 2.572 40.413 38.000 -0.266 0.000 1.251 43 I HN 0.267 nan 8.210 nan 0.000 0.426 44 P HA 0.138 nan 4.420 nan 0.000 0.271 44 P C -0.422 177.022 177.300 0.241 0.000 1.216 44 P CA -0.021 63.176 63.100 0.162 0.000 0.776 44 P CB 0.779 32.556 31.700 0.128 0.000 0.881 45 N N 1.208 120.007 118.700 0.165 0.000 2.309 45 N HA -0.047 4.692 4.740 -0.000 0.000 0.182 45 N C 0.625 176.251 175.510 0.193 0.000 1.018 45 N CA 0.343 53.493 53.050 0.167 0.000 0.876 45 N CB -0.094 38.459 38.487 0.110 0.000 0.972 45 N HN 0.390 nan 8.380 nan 0.000 0.434 46 I N 1.829 122.483 120.570 0.140 0.000 2.428 46 I HA 0.078 4.248 4.170 -0.000 0.000 0.289 46 I C 0.141 176.209 176.117 -0.083 0.000 1.019 46 I CA -0.824 60.512 61.300 0.061 0.000 1.351 46 I CB 0.897 38.925 38.000 0.047 0.000 1.412 46 I HN 0.035 nan 8.210 nan 0.000 0.513 47 L N 8.331 129.452 121.223 -0.169 0.000 2.433 47 L HA 0.279 4.619 4.340 -0.000 0.000 0.275 47 L C -0.473 176.184 176.870 -0.355 0.000 1.128 47 L CA 0.788 55.346 54.840 -0.470 0.000 0.875 47 L CB -0.295 41.641 42.059 -0.205 0.000 1.171 47 L HN 0.356 nan 8.230 nan 0.000 0.463 48 I N 7.884 128.183 120.570 -0.452 0.000 2.476 48 I HA 0.297 4.467 4.170 -0.000 0.000 0.281 48 I C -1.756 174.259 176.117 -0.171 0.000 1.040 48 I CA -1.476 59.660 61.300 -0.272 0.000 1.094 48 I CB 1.725 39.525 38.000 -0.334 0.000 1.219 48 I HN 0.469 nan 8.210 nan 0.000 0.450 49 P HA -0.086 nan 4.420 nan 0.000 0.216 49 P C 0.364 177.726 177.300 0.103 0.000 1.153 49 P CA 1.304 64.435 63.100 0.051 0.000 0.848 49 P CB 0.151 31.905 31.700 0.089 0.000 0.787 50 T N -6.279 108.315 114.554 0.067 0.000 2.864 50 T HA 0.311 4.661 4.350 -0.000 0.000 0.299 50 T C 0.828 175.539 174.700 0.018 0.000 1.166 50 T CA -0.748 61.386 62.100 0.057 0.000 1.007 50 T CB 1.065 70.002 68.868 0.115 0.000 1.219 50 T HN -0.299 nan 8.240 nan 0.000 0.506 51 V N 1.795 121.714 119.914 0.008 0.000 2.688 51 V HA -0.153 3.967 4.120 -0.000 0.000 0.256 51 V C 2.361 178.469 176.094 0.023 0.000 1.084 51 V CA 2.197 64.501 62.300 0.008 0.000 1.103 51 V CB -1.406 30.417 31.823 0.001 0.000 0.688 51 V HN 0.880 nan 8.190 nan 0.000 0.480 52 N N 0.219 118.937 118.700 0.031 0.000 2.443 52 N HA -0.137 4.603 4.740 -0.000 0.000 0.184 52 N C 0.998 176.532 175.510 0.040 0.000 1.037 52 N CA 1.079 54.150 53.050 0.034 0.000 0.896 52 N CB -0.052 38.455 38.487 0.034 0.000 0.959 52 N HN 0.517 nan 8.380 nan 0.000 0.442 53 D N 0.497 120.920 120.400 0.038 0.000 2.349 53 D HA 0.008 4.647 4.640 -0.000 0.000 0.214 53 D C 0.488 176.844 176.300 0.092 0.000 1.063 53 D CA 0.111 54.140 54.000 0.049 0.000 0.847 53 D CB 0.216 41.031 40.800 0.024 0.000 0.933 53 D HN 0.118 nan 8.370 nan 0.000 0.513 54 V N -0.115 119.857 119.914 0.097 0.000 2.924 54 V HA 0.558 4.678 4.120 -0.000 0.000 0.305 54 V C 0.409 176.650 176.094 0.244 0.000 1.073 54 V CA -0.601 61.839 62.300 0.234 0.000 1.098 54 V CB 1.398 33.306 31.823 0.143 0.000 1.000 54 V HN 0.122 nan 8.190 nan 0.000 0.484 55 S N 1.828 117.710 115.700 0.302 0.000 2.705 55 S HA 0.794 5.264 4.470 -0.000 0.000 0.280 55 S C 0.907 175.470 174.600 -0.062 0.000 1.174 55 S CA -0.284 57.932 58.200 0.025 0.000 0.823 55 S CB 1.120 64.281 63.200 -0.065 0.000 1.162 55 S HN 1.815 nan 8.310 nan 0.000 0.487 56 A N 1.126 123.903 122.820 -0.072 0.000 1.948 56 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 56 A C 2.003 179.529 177.584 -0.096 0.000 1.177 56 A CA 2.130 54.133 52.037 -0.058 0.000 0.636 56 A CB -1.506 17.467 19.000 -0.045 0.000 0.815 56 A HN 1.013 nan 8.150 nan 0.000 0.449 57 E N -0.731 119.345 120.200 -0.208 0.000 2.333 57 E HA -0.231 4.119 4.350 -0.000 0.000 0.198 57 E C 1.253 177.757 176.600 -0.161 0.000 1.007 57 E CA 1.459 57.734 56.400 -0.208 0.000 0.845 57 E CB -0.610 28.938 29.700 -0.254 0.000 0.766 57 E HN 0.879 nan 8.360 nan 0.000 0.507 58 H N 0.323 119.402 119.070 0.015 0.000 2.548 58 H HA 0.142 4.698 4.556 -0.000 0.000 0.265 58 H C 1.334 176.674 175.328 0.020 0.000 0.969 58 H CA 0.352 56.412 56.048 0.020 0.000 1.155 58 H CB 0.337 30.110 29.762 0.019 0.000 1.394 58 H HN 0.258 nan 8.280 nan 0.000 0.570 59 E N 0.987 121.243 120.200 0.095 0.000 2.110 59 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 59 E C 1.755 178.389 176.600 0.057 0.000 0.988 59 E CA 0.778 57.218 56.400 0.066 0.000 0.804 59 E CB 0.140 29.861 29.700 0.036 0.000 0.745 59 E HN 0.490 nan 8.360 nan 0.000 0.458 60 Q N 0.025 119.857 119.800 0.053 0.000 2.079 60 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 60 Q C 2.226 178.259 176.000 0.055 0.000 0.974 60 Q CA 1.365 57.195 55.803 0.046 0.000 0.840 60 Q CB -0.337 28.425 28.738 0.040 0.000 0.898 60 Q HN 0.265 nan 8.270 nan 0.000 0.430 61 A N 0.858 123.723 122.820 0.075 0.000 1.898 61 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 61 A C 2.275 179.895 177.584 0.059 0.000 1.181 61 A CA 0.966 53.048 52.037 0.076 0.000 0.620 61 A CB -0.668 18.391 19.000 0.098 0.000 0.819 61 A HN 0.291 nan 8.150 nan 0.000 0.442 62 L N -0.731 120.530 121.223 0.064 0.000 2.056 62 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 62 L C 2.817 179.704 176.870 0.028 0.000 1.078 62 L CA 1.072 55.939 54.840 0.046 0.000 0.749 62 L CB -0.738 41.354 42.059 0.055 0.000 0.901 62 L HN 0.483 nan 8.230 nan 0.000 0.433 63 G N -0.313 108.505 108.800 0.029 0.000 2.408 63 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 63 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 63 G C 1.690 176.593 174.900 0.005 0.000 1.150 63 G CA 0.567 45.677 45.100 0.017 0.000 0.776 63 G HN 0.169 nan 8.290 nan 0.000 0.542 64 R N 0.316 120.823 120.500 0.011 0.000 2.127 64 R HA 0.075 4.415 4.340 -0.000 0.000 0.238 64 R C 2.526 178.802 176.300 -0.040 0.000 1.134 64 R CA 1.356 57.454 56.100 -0.003 0.000 0.975 64 R CB -0.553 29.765 30.300 0.030 0.000 0.865 64 R HN 0.422 nan 8.270 nan 0.000 0.447 65 M N -0.787 118.799 119.600 -0.024 0.000 2.213 65 M HA -0.127 4.353 4.480 -0.000 0.000 0.263 65 M C 1.838 178.099 176.300 -0.066 0.000 1.062 65 M CA 1.564 56.836 55.300 -0.048 0.000 1.105 65 M CB -0.177 32.412 32.600 -0.019 0.000 1.385 65 M HN 0.133 nan 8.290 nan 0.000 0.417 66 I N -0.662 119.885 120.570 -0.039 0.000 2.400 66 I HA -0.167 4.003 4.170 -0.000 0.000 0.248 66 I C 2.602 178.691 176.117 -0.047 0.000 1.109 66 I CA 1.400 62.684 61.300 -0.027 0.000 1.425 66 I CB -0.542 37.458 38.000 0.001 0.000 1.094 66 I HN 0.376 nan 8.210 nan 0.000 0.425 67 T N -1.340 113.180 114.554 -0.057 0.000 2.867 67 T HA -0.071 4.279 4.350 -0.000 0.000 0.268 67 T C 1.837 176.448 174.700 -0.148 0.000 1.057 67 T CA 0.884 62.941 62.100 -0.071 0.000 1.136 67 T CB -0.763 68.076 68.868 -0.048 0.000 0.874 67 T HN 0.107 nan 8.240 nan 0.000 0.466 68 V N 1.998 121.774 119.914 -0.229 0.000 2.427 68 V HA -0.013 4.107 4.120 -0.000 0.000 0.248 68 V C 3.231 179.134 176.094 -0.318 0.000 1.051 68 V CA 1.389 63.433 62.300 -0.427 0.000 1.048 68 V CB -1.361 30.094 31.823 -0.613 0.000 0.666 68 V HN 0.678 nan 8.190 nan 0.000 0.456 69 A N 0.209 122.901 122.820 -0.212 0.000 1.908 69 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 69 A C 2.445 179.893 177.584 -0.227 0.000 1.181 69 A CA 2.247 54.166 52.037 -0.195 0.000 0.627 69 A CB -0.826 18.109 19.000 -0.108 0.000 0.818 69 A HN 0.575 nan 8.150 nan 0.000 0.445 70 A N -0.300 122.437 122.820 -0.138 0.000 1.902 70 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 70 A C 2.158 179.665 177.584 -0.127 0.000 1.181 70 A CA 2.074 54.055 52.037 -0.093 0.000 0.623 70 A CB -0.472 18.521 19.000 -0.010 0.000 0.818 70 A HN 0.584 nan 8.150 nan 0.000 0.443 71 K N -0.282 120.033 120.400 -0.142 0.000 2.026 71 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 71 K C 1.849 178.373 176.600 -0.126 0.000 1.048 71 K CA 1.663 57.878 56.287 -0.119 0.000 0.929 71 K CB -0.306 32.112 32.500 -0.138 0.000 0.713 71 K HN 0.505 nan 8.250 nan 0.000 0.439 72 I N 1.050 121.514 120.570 -0.177 0.000 2.252 72 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 72 I C 2.518 178.527 176.117 -0.179 0.000 1.102 72 I CA 0.991 62.201 61.300 -0.151 0.000 1.385 72 I CB -0.362 37.539 38.000 -0.164 0.000 1.064 72 I HN 0.248 nan 8.210 nan 0.000 0.414 73 A N 0.322 122.966 122.820 -0.293 0.000 1.908 73 A HA -0.256 4.063 4.320 -0.000 0.000 0.218 73 A C 2.361 179.840 177.584 -0.175 0.000 1.181 73 A CA 1.784 53.595 52.037 -0.377 0.000 0.627 73 A CB -0.524 17.961 19.000 -0.858 0.000 0.818 73 A HN 0.400 nan 8.150 nan 0.000 0.445 74 E N 0.103 120.233 120.200 -0.117 0.000 2.047 74 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 74 E C 2.153 178.731 176.600 -0.037 0.000 0.987 74 E CA 1.601 57.974 56.400 -0.046 0.000 0.799 74 E CB -0.329 29.355 29.700 -0.028 0.000 0.752 74 E HN 0.777 nan 8.360 nan 0.000 0.449 75 Q N -0.007 119.767 119.800 -0.043 0.000 2.135 75 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 75 Q C 1.907 177.892 176.000 -0.024 0.000 0.981 75 Q CA 1.121 56.909 55.803 -0.025 0.000 0.856 75 Q CB -0.004 28.724 28.738 -0.017 0.000 0.902 75 Q HN 0.225 nan 8.270 nan 0.000 0.425 76 E N -0.718 119.456 120.200 -0.042 0.000 2.427 76 E HA -0.029 4.321 4.350 -0.000 0.000 0.196 76 E C 0.976 177.566 176.600 -0.017 0.000 1.028 76 E CA 0.755 57.136 56.400 -0.032 0.000 0.864 76 E CB 0.374 30.042 29.700 -0.052 0.000 0.813 76 E HN 0.530 nan 8.360 nan 0.000 0.514 77 G N 2.147 110.938 108.800 -0.014 0.000 2.137 77 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.237 77 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.237 77 G C 0.833 175.742 174.900 0.017 0.000 1.002 77 G CA 0.579 45.681 45.100 0.003 0.000 0.702 77 G HN 0.455 nan 8.290 nan 0.000 0.515 78 I N -3.523 117.056 120.570 0.015 0.000 4.082 78 I HA 0.687 4.856 4.170 -0.000 0.000 0.337 78 I C 2.028 178.234 176.117 0.149 0.000 1.352 78 I CA 0.693 62.030 61.300 0.062 0.000 1.097 78 I CB 0.101 38.132 38.000 0.050 0.000 1.048 78 I HN 0.114 nan 8.210 nan 0.000 0.393 79 A N 1.652 124.542 122.820 0.115 0.000 1.902 79 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 79 A C 2.283 179.975 177.584 0.180 0.000 1.181 79 A CA 1.633 53.803 52.037 0.221 0.000 0.623 79 A CB -0.397 18.672 19.000 0.116 0.000 0.818 79 A HN 0.454 nan 8.150 nan 0.000 0.443 80 E N 0.202 120.460 120.200 0.096 0.000 2.046 80 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 80 E C 1.552 178.177 176.600 0.042 0.000 0.982 80 E CA 1.230 57.663 56.400 0.055 0.000 0.800 80 E CB -0.369 29.352 29.700 0.035 0.000 0.756 80 E HN 0.548 nan 8.360 nan 0.000 0.449 81 D N -0.177 120.254 120.400 0.051 0.000 2.117 81 D HA -0.005 4.635 4.640 -0.000 0.000 0.198 81 D C 1.166 177.481 176.300 0.024 0.000 0.982 81 D CA 1.441 55.461 54.000 0.034 0.000 0.828 81 D CB 0.203 41.026 40.800 0.038 0.000 0.967 81 D HN 0.256 nan 8.370 nan 0.000 0.464 82 G N -0.633 108.213 108.800 0.077 0.000 2.371 82 G HA2 0.206 4.166 3.960 -0.000 0.000 0.663 82 G HA3 0.206 4.166 3.960 -0.000 0.000 0.663 82 G C -1.523 173.452 174.900 0.124 0.000 1.311 82 G CA -0.447 44.646 45.100 -0.013 0.000 0.985 82 G HN 0.251 nan 8.290 nan 0.000 0.566 83 Y N -3.056 117.232 120.300 -0.020 0.000 2.774 83 Y HA 0.847 5.397 4.550 -0.000 0.000 0.346 83 Y C -0.684 175.199 175.900 -0.027 0.000 1.222 83 Y CA -1.514 56.572 58.100 -0.024 0.000 1.088 83 Y CB 0.724 39.171 38.460 -0.022 0.000 1.354 83 Y HN 0.760 nan 8.280 nan 0.000 0.455 84 R N 1.176 121.769 120.500 0.154 0.000 2.740 84 R HA 0.765 5.105 4.340 -0.000 0.000 0.282 84 R C -1.712 174.673 176.300 0.141 0.000 0.969 84 R CA -1.114 55.029 56.100 0.072 0.000 0.918 84 R CB 2.388 32.692 30.300 0.007 0.000 1.175 84 R HN 0.743 nan 8.270 nan 0.000 0.464 85 L N 4.218 125.504 121.223 0.104 0.000 2.313 85 L HA 0.596 4.936 4.340 -0.000 0.000 0.283 85 L C -0.583 176.318 176.870 0.053 0.000 1.013 85 L CA -0.542 54.354 54.840 0.093 0.000 0.816 85 L CB 1.589 43.703 42.059 0.092 0.000 1.236 85 L HN 0.435 nan 8.230 nan 0.000 0.419 86 I N 3.717 124.329 120.570 0.070 0.000 2.582 86 I HA 0.488 4.658 4.170 -0.000 0.000 0.292 86 I C -0.764 175.406 176.117 0.089 0.000 1.066 86 I CA -0.487 60.840 61.300 0.046 0.000 1.053 86 I CB 2.499 40.491 38.000 -0.014 0.000 1.241 86 I HN 0.603 nan 8.210 nan 0.000 0.421 87 M N 6.090 125.704 119.600 0.023 0.000 2.204 87 M HA 0.455 4.935 4.480 -0.000 0.000 0.293 87 M C -1.687 174.586 176.300 -0.045 0.000 0.994 87 M CA -0.393 54.891 55.300 -0.027 0.000 0.925 87 M CB 1.407 33.977 32.600 -0.050 0.000 1.577 87 M HN 0.422 nan 8.290 nan 0.000 0.439 88 N N 2.883 121.538 118.700 -0.073 0.000 2.421 88 N HA 0.487 5.227 4.740 -0.000 0.000 0.285 88 N C -1.347 174.111 175.510 -0.085 0.000 1.027 88 N CA -0.282 52.732 53.050 -0.060 0.000 0.918 88 N CB 1.975 40.437 38.487 -0.042 0.000 1.152 88 N HN 0.576 nan 8.380 nan 0.000 0.485 89 T N 2.361 116.892 114.554 -0.039 0.000 2.841 89 T HA 0.384 4.734 4.350 -0.000 0.000 0.285 89 T C -0.038 174.679 174.700 0.028 0.000 0.991 89 T CA -0.499 61.586 62.100 -0.025 0.000 0.966 89 T CB 0.915 69.783 68.868 -0.001 0.000 0.962 89 T HN 0.493 nan 8.240 nan 0.000 0.438 90 N N 1.185 119.929 118.700 0.074 0.000 5.925 90 N HA -0.179 4.561 4.740 -0.000 0.000 0.361 90 N C 1.169 176.754 175.510 0.126 0.000 0.922 90 N CA 0.349 53.500 53.050 0.168 0.000 1.177 90 N CB -0.215 38.335 38.487 0.105 0.000 0.806 90 N HN 0.622 nan 8.380 nan 0.000 0.456 91 R N 0.383 120.941 120.500 0.097 0.000 2.171 91 R HA -0.114 4.226 4.340 -0.000 0.000 0.226 91 R C 1.821 178.212 176.300 0.153 0.000 1.113 91 R CA 2.389 58.550 56.100 0.101 0.000 0.887 91 R CB -0.998 29.327 30.300 0.042 0.000 0.830 91 R HN 0.645 nan 8.270 nan 0.000 0.432 92 H N -1.272 117.820 119.070 0.038 0.000 2.466 92 H HA -0.090 4.466 4.556 -0.000 0.000 0.297 92 H C 1.709 177.043 175.328 0.011 0.000 1.113 92 H CA 1.523 57.585 56.048 0.022 0.000 1.273 92 H CB -0.729 29.044 29.762 0.019 0.000 1.371 92 H HN 0.543 nan 8.280 nan 0.000 0.528 93 G N -1.331 107.549 108.800 0.133 0.000 2.777 93 G HA2 0.177 4.137 3.960 -0.000 0.000 0.211 93 G HA3 0.177 4.137 3.960 -0.000 0.000 0.211 93 G C 1.242 176.159 174.900 0.028 0.000 1.149 93 G CA 0.506 45.639 45.100 0.055 0.000 0.785 93 G HN 0.684 nan 8.290 nan 0.000 0.536 94 G N -0.495 108.337 108.800 0.053 0.000 2.160 94 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.244 94 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.244 94 G C 0.209 175.127 174.900 0.030 0.000 1.022 94 G CA 0.414 45.539 45.100 0.043 0.000 0.741 94 G HN 0.787 nan 8.290 nan 0.000 0.508 95 Q N -0.223 119.575 119.800 -0.002 0.000 2.300 95 Q HA 0.371 4.711 4.340 -0.000 0.000 0.280 95 Q C 1.159 177.114 176.000 -0.075 0.000 1.033 95 Q CA 0.818 56.551 55.803 -0.117 0.000 0.903 95 Q CB 0.315 28.848 28.738 -0.341 0.000 1.195 95 Q HN 0.649 nan 8.270 nan 0.000 0.386 96 E N 2.145 122.316 120.200 -0.049 0.000 2.367 96 E HA 0.117 4.467 4.350 -0.000 0.000 0.204 96 E C -0.570 176.048 176.600 0.030 0.000 0.840 96 E CA 0.053 56.489 56.400 0.060 0.000 1.051 96 E CB 1.058 30.807 29.700 0.082 0.000 1.051 96 E HN 0.341 nan 8.360 nan 0.000 0.509 97 V N 2.070 121.929 119.914 -0.093 0.000 2.347 97 V HA 0.158 4.278 4.120 -0.000 0.000 0.280 97 V C -0.963 175.002 176.094 -0.215 0.000 1.021 97 V CA -0.443 61.750 62.300 -0.177 0.000 0.847 97 V CB 0.510 32.029 31.823 -0.506 0.000 0.990 97 V HN 0.213 nan 8.190 nan 0.000 0.444 98 Y N 4.520 124.802 120.300 -0.030 0.000 2.830 98 Y HA 0.334 4.884 4.550 -0.000 0.000 0.371 98 Y C 0.548 176.487 175.900 0.066 0.000 1.246 98 Y CA 0.055 58.171 58.100 0.027 0.000 1.890 98 Y CB -0.279 38.182 38.460 0.001 0.000 1.995 98 Y HN 0.718 nan 8.280 nan 0.000 0.430 99 H N 0.837 119.914 119.070 0.012 0.000 3.017 99 H HA 0.382 4.937 4.556 -0.000 0.000 0.340 99 H C -0.275 175.186 175.328 0.221 0.000 1.014 99 H CA -1.241 54.861 56.048 0.091 0.000 1.341 99 H CB 0.931 30.742 29.762 0.081 0.000 1.739 99 H HN 0.376 nan 8.280 nan 0.000 0.506 100 I N 3.242 124.020 120.570 0.348 0.000 2.813 100 I HA 0.237 4.407 4.170 -0.000 0.000 0.287 100 I C -0.582 175.763 176.117 0.379 0.000 1.196 100 I CA 0.161 61.600 61.300 0.232 0.000 1.421 100 I CB 0.592 38.631 38.000 0.065 0.000 1.365 100 I HN 0.666 nan 8.210 nan 0.000 0.591 101 H N 3.513 122.625 119.070 0.069 0.000 3.060 101 H HA 0.428 4.984 4.556 -0.000 0.000 0.330 101 H C -1.894 173.400 175.328 -0.056 0.000 1.305 101 H CA -1.247 54.793 56.048 -0.014 0.000 1.209 101 H CB 0.848 30.578 29.762 -0.054 0.000 1.913 101 H HN 0.654 nan 8.280 nan 0.000 0.534 102 M N 2.202 121.778 119.600 -0.041 0.000 2.318 102 M HA 0.265 4.745 4.480 -0.000 0.000 0.347 102 M C -0.391 175.876 176.300 -0.055 0.000 1.175 102 M CA -0.530 54.744 55.300 -0.042 0.000 1.075 102 M CB 1.295 33.885 32.600 -0.016 0.000 1.614 102 M HN 0.467 nan 8.290 nan 0.000 0.456 103 H N 3.432 122.529 119.070 0.045 0.000 2.604 103 H HA 0.261 4.817 4.556 -0.000 0.000 0.306 103 H C -0.983 174.361 175.328 0.028 0.000 1.075 103 H CA -0.655 55.450 56.048 0.095 0.000 1.357 103 H CB 1.344 31.166 29.762 0.099 0.000 1.426 103 H HN 0.381 nan 8.280 nan 0.000 0.470 104 L N 5.709 127.001 121.223 0.115 0.000 2.255 104 L HA 0.296 4.636 4.340 -0.000 0.000 0.289 104 L C -1.204 175.695 176.870 0.048 0.000 1.046 104 L CA -0.174 54.694 54.840 0.048 0.000 0.816 104 L CB 0.136 42.164 42.059 -0.052 0.000 1.197 104 L HN 0.444 nan 8.230 nan 0.000 0.427 105 L N 5.805 127.046 121.223 0.029 0.000 2.362 105 L HA 0.969 5.309 4.340 -0.000 0.000 0.275 105 L C 0.315 177.212 176.870 0.045 0.000 0.998 105 L CA -0.219 54.600 54.840 -0.035 0.000 0.820 105 L CB 1.811 43.790 42.059 -0.133 0.000 1.270 105 L HN 0.800 nan 8.230 nan 0.000 0.415 106 G N 0.054 108.874 108.800 0.035 0.000 2.488 106 G HA2 0.499 4.459 3.960 -0.000 0.000 0.301 106 G HA3 0.499 4.459 3.960 -0.000 0.000 0.301 106 G C 0.052 174.978 174.900 0.044 0.000 1.339 106 G CA 0.212 45.354 45.100 0.071 0.000 0.803 106 G HN 0.840 nan 8.290 nan 0.000 0.482 107 G N -1.158 107.672 108.800 0.051 0.000 2.179 107 G HA2 0.133 4.093 3.960 -0.000 0.000 0.220 107 G HA3 0.133 4.093 3.960 -0.000 0.000 0.220 107 G C 0.280 175.196 174.900 0.028 0.000 0.990 107 G CA 1.223 46.344 45.100 0.036 0.000 0.646 107 G HN 1.742 nan 8.290 nan 0.000 0.517 108 R N -1.060 119.455 120.500 0.025 0.000 2.716 108 R HA 0.632 4.971 4.340 -0.000 0.000 0.271 108 R C -3.314 172.993 176.300 0.011 0.000 1.028 108 R CA -1.666 54.444 56.100 0.016 0.000 0.883 108 R CB 0.308 30.616 30.300 0.012 0.000 1.250 108 R HN 0.002 nan 8.270 nan 0.000 0.465 109 P HA 0.068 nan 4.420 nan 0.000 0.263 109 P C -0.035 177.262 177.300 -0.005 0.000 1.195 109 P CA -0.069 63.031 63.100 -0.001 0.000 0.762 109 P CB 0.488 32.187 31.700 -0.003 0.000 0.799 110 L N 1.877 123.094 121.223 -0.010 0.000 2.592 110 L HA 0.220 4.560 4.340 -0.000 0.000 0.227 110 L C 1.382 178.242 176.870 -0.017 0.000 1.127 110 L CA 0.410 55.240 54.840 -0.016 0.000 0.884 110 L CB -0.780 41.266 42.059 -0.022 0.000 1.065 110 L HN 0.732 nan 8.230 nan 0.000 0.457 111 G N 0.701 109.494 108.800 -0.013 0.000 2.698 111 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.233 111 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.233 111 G C -2.401 172.492 174.900 -0.011 0.000 1.352 111 G CA -0.994 44.101 45.100 -0.009 0.000 0.879 111 G HN 0.120 nan 8.290 nan 0.000 0.567 112 P HA 0.269 nan 4.420 nan 0.000 0.266 112 P C 1.240 178.534 177.300 -0.010 0.000 1.195 112 P CA 0.174 63.271 63.100 -0.005 0.000 0.768 112 P CB 0.497 32.201 31.700 0.006 0.000 0.838 113 M N 3.007 122.598 119.600 -0.015 0.000 2.108 113 M HA -0.092 4.388 4.480 -0.000 0.000 0.261 113 M C -0.093 176.196 176.300 -0.018 0.000 1.066 113 M CA 1.907 57.195 55.300 -0.021 0.000 1.107 113 M CB -0.012 32.575 32.600 -0.022 0.000 1.356 113 M HN 0.220 nan 8.290 nan 0.000 0.406 114 L N 0.259 121.479 121.223 -0.006 0.000 2.366 114 L HA 0.352 4.692 4.340 -0.000 0.000 0.266 114 L C 0.857 177.748 176.870 0.035 0.000 1.010 114 L CA -0.691 54.152 54.840 0.005 0.000 0.879 114 L CB 1.398 43.459 42.059 0.003 0.000 1.228 114 L HN 0.216 nan 8.230 nan 0.000 0.439 115 A N 1.921 124.779 122.820 0.064 0.000 1.877 115 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 115 A C 0.532 178.258 177.584 0.237 0.000 1.186 115 A CA 1.261 53.389 52.037 0.150 0.000 0.620 115 A CB -0.338 18.780 19.000 0.197 0.000 0.822 115 A HN 0.673 nan 8.150 nan 0.000 0.443 116 H N -0.287 118.768 119.070 -0.025 0.000 2.685 116 H HA 0.425 4.981 4.556 -0.000 0.000 0.286 116 H C 0.355 175.665 175.328 -0.030 0.000 1.102 116 H CA -0.355 55.678 56.048 -0.025 0.000 1.254 116 H CB 1.036 30.784 29.762 -0.024 0.000 1.397 116 H HN 0.354 nan 8.280 nan 0.000 0.473 117 K N 1.589 122.012 120.400 0.039 0.000 2.374 117 K HA 0.188 4.508 4.320 -0.000 0.000 0.196 117 K C 1.157 177.752 176.600 -0.008 0.000 1.023 117 K CA 0.164 56.457 56.287 0.009 0.000 1.103 117 K CB 1.193 33.690 32.500 -0.005 0.000 0.848 117 K HN 0.631 nan 8.250 nan 0.000 0.528 118 G N 0.552 109.343 108.800 -0.016 0.000 3.099 118 G HA2 0.365 4.325 3.960 -0.000 0.000 0.151 118 G HA3 0.365 4.325 3.960 -0.000 0.000 0.151 118 G C -0.105 174.793 174.900 -0.003 0.000 1.265 118 G CA -0.718 44.368 45.100 -0.022 0.000 0.981 118 G HN -0.076 nan 8.290 nan 0.000 0.601 119 L N 0.000 121.218 121.223 -0.008 0.000 2.949 119 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 119 L CA 0.000 54.850 54.840 0.016 0.000 0.813 119 L CB 0.000 42.063 42.059 0.007 0.000 0.961 119 L HN 0.000 nan 8.230 nan 0.000 0.502