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 2oqw_1_A DATA FIRST_RESID 35 DATA SEQUENCE IFXDYYENRK VXAEAQNIYE KSPXEEQSXX XEVRKQFKAL QQINQEIVGW DATA SEQUENCE ITXDDTQINY PIVQAKDNDY YLFRNYKGED XRAGSIFXDY RNDVKSQNRN DATA SEQUENCE TILYGHRXKD GSXFGSLKKX LDEEFFXSHR KLYYDTLFEG YDLEVFSVYT DATA SEQUENCE TTXXXYYIET DFSSDTEYTS FLEKIQEKSL YKTDTTVTAG DQIVTLSTXD DATA SEQUENCE YALXXXXGRL VVHAKLVKR 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 35 I HA 0.000 nan 4.170 nan 0.000 0.288 35 I C 0.000 176.081 176.117 -0.060 0.000 1.063 35 I CA 0.000 61.237 61.300 -0.104 0.000 1.566 35 I CB 0.000 37.943 38.000 -0.095 0.000 1.214 39 Y N 1.017 121.285 120.300 -0.053 0.000 2.163 39 Y HA -0.088 4.896 4.550 0.725 0.000 0.288 39 Y C 2.446 178.318 175.900 -0.046 0.000 1.136 39 Y CA 1.156 59.241 58.100 -0.024 0.000 1.147 39 Y CB -0.783 37.692 38.460 0.025 0.000 0.987 39 Y HN 0.150 nan 8.280 nan 0.000 0.509 40 Y N 1.209 121.433 120.300 -0.127 0.000 2.145 40 Y HA -0.199 4.787 4.550 0.726 0.000 0.286 40 Y C 2.200 178.044 175.900 -0.093 0.000 1.145 40 Y CA 1.744 59.741 58.100 -0.171 0.000 1.148 40 Y CB -0.190 38.007 38.460 -0.438 0.000 0.981 40 Y HN 0.005 nan 8.280 nan 0.000 0.507 41 E N 0.272 120.395 120.200 -0.128 0.000 2.077 41 E HA -0.235 4.551 4.350 0.726 0.000 0.193 41 E C 1.906 178.413 176.600 -0.155 0.000 0.989 41 E CA 1.317 57.614 56.400 -0.171 0.000 0.800 41 E CB -0.628 29.042 29.700 -0.050 0.000 0.746 41 E HN 0.513 nan 8.360 nan 0.000 0.452 42 N N 0.910 119.555 118.700 -0.091 0.000 2.069 42 N HA -0.154 5.022 4.740 0.726 0.000 0.191 42 N C 1.736 177.227 175.510 -0.032 0.000 1.031 42 N CA 1.107 54.129 53.050 -0.047 0.000 0.852 42 N CB 0.077 38.557 38.487 -0.011 0.000 1.018 42 N HN -0.048 nan 8.380 nan 0.000 0.423 43 R N 0.831 121.303 120.500 -0.046 0.000 2.091 43 R HA -0.125 4.650 4.340 0.726 0.000 0.238 43 R C 2.130 178.391 176.300 -0.065 0.000 1.136 43 R CA 1.142 57.229 56.100 -0.021 0.000 0.959 43 R CB -0.726 29.555 30.300 -0.032 0.000 0.856 43 R HN 0.424 nan 8.270 nan 0.000 0.437 44 K N 0.456 120.730 120.400 -0.210 0.000 2.032 44 K HA -0.075 4.681 4.320 0.726 0.000 0.209 44 K C 1.188 177.768 176.600 -0.034 0.000 1.048 44 K CA 0.866 57.040 56.287 -0.188 0.000 0.927 44 K CB -0.195 32.092 32.500 -0.355 0.000 0.712 44 K HN -0.061 nan 8.250 nan 0.000 0.441 48 E N 0.898 121.179 120.200 0.136 0.000 2.051 48 E HA -0.108 4.678 4.350 0.726 0.000 0.192 48 E C 2.028 178.725 176.600 0.161 0.000 0.991 48 E CA 1.616 58.103 56.400 0.145 0.000 0.799 48 E CB -0.156 29.646 29.700 0.170 0.000 0.748 48 E HN 0.664 nan 8.360 nan 0.000 0.449 49 A N 0.604 123.531 122.820 0.178 0.000 1.898 49 A HA -0.210 4.545 4.320 0.726 0.000 0.216 49 A C 2.063 179.808 177.584 0.267 0.000 1.181 49 A CA 1.524 53.620 52.037 0.099 0.000 0.620 49 A CB -0.492 18.341 19.000 -0.278 0.000 0.819 49 A HN 0.313 nan 8.150 nan 0.000 0.442 50 Q N -0.647 119.344 119.800 0.317 0.000 2.124 50 Q HA -0.206 4.569 4.340 0.726 0.000 0.202 50 Q C 2.082 178.153 176.000 0.118 0.000 0.977 50 Q CA 1.533 57.524 55.803 0.314 0.000 0.850 50 Q CB -0.273 28.639 28.738 0.291 0.000 0.901 50 Q HN 0.767 nan 8.270 nan 0.000 0.429 51 N N 0.806 119.561 118.700 0.092 0.000 2.069 51 N HA -0.170 5.006 4.740 0.726 0.000 0.191 51 N C 1.482 176.987 175.510 -0.009 0.000 1.031 51 N CA 1.355 54.425 53.050 0.033 0.000 0.852 51 N CB -0.117 38.395 38.487 0.041 0.000 1.018 51 N HN 0.179 nan 8.380 nan 0.000 0.423 52 I N -0.736 119.842 120.570 0.014 0.000 2.113 52 I HA -0.303 4.303 4.170 0.726 0.000 0.238 52 I C 1.950 178.007 176.117 -0.101 0.000 1.070 52 I CA 1.327 62.616 61.300 -0.019 0.000 1.332 52 I CB -0.547 37.471 38.000 0.031 0.000 1.044 52 I HN 0.215 nan 8.210 nan 0.000 0.402 53 Y N 1.855 121.974 120.300 -0.302 0.000 2.053 53 Y HA -0.334 4.653 4.550 0.728 0.000 0.277 53 Y C 2.514 178.105 175.900 -0.515 0.000 1.159 53 Y CA 2.062 59.816 58.100 -0.578 0.000 1.125 53 Y CB -0.361 37.411 38.460 -1.147 0.000 0.969 53 Y HN 0.196 nan 8.280 nan 0.000 0.492 54 E N -0.444 119.533 120.200 -0.372 0.000 2.204 54 E HA -0.165 4.620 4.350 0.726 0.000 0.194 54 E C 1.767 178.179 176.600 -0.314 0.000 0.989 54 E CA 1.141 57.314 56.400 -0.377 0.000 0.824 54 E CB -0.091 29.503 29.700 -0.176 0.000 0.756 54 E HN 0.459 nan 8.360 nan 0.000 0.477 55 K N 0.891 121.151 120.400 -0.233 0.000 2.374 55 K HA 0.064 4.819 4.320 0.726 0.000 0.196 55 K C 0.604 177.091 176.600 -0.190 0.000 1.023 55 K CA -0.073 56.108 56.287 -0.175 0.000 1.103 55 K CB 0.645 33.080 32.500 -0.108 0.000 0.848 55 K HN -0.012 nan 8.250 nan 0.000 0.528 56 S N 1.521 117.065 115.700 -0.259 0.000 2.646 56 S HA 0.396 5.301 4.470 0.726 0.000 0.276 56 S C -1.927 172.522 174.600 -0.252 0.000 1.222 56 S CA -1.372 56.690 58.200 -0.231 0.000 1.014 56 S CB 1.000 64.063 63.200 -0.228 0.000 0.991 56 S HN -0.072 nan 8.310 nan 0.000 0.533 60 E N 0.013 120.188 120.200 -0.042 0.000 2.230 60 E HA -0.030 4.755 4.350 0.726 0.000 0.192 60 E C -0.181 176.410 176.600 -0.015 0.000 0.987 60 E CA 0.859 57.237 56.400 -0.037 0.000 0.841 60 E CB 0.307 29.983 29.700 -0.040 0.000 0.783 60 E HN 0.259 nan 8.360 nan 0.000 0.481 61 Q N 0.125 119.927 119.800 0.003 0.000 2.337 61 Q HA 0.226 5.002 4.340 0.726 0.000 0.270 61 Q C -0.766 175.268 176.000 0.058 0.000 1.043 61 Q CA -0.423 55.398 55.803 0.029 0.000 0.794 61 Q CB 2.058 30.808 28.738 0.019 0.000 1.281 61 Q HN 0.033 nan 8.270 nan 0.000 0.446 67 V N 2.223 122.211 119.914 0.124 0.000 3.051 67 V HA 0.484 5.040 4.120 0.726 0.000 0.306 67 V C 0.510 176.632 176.094 0.046 0.000 1.083 67 V CA -0.446 61.837 62.300 -0.028 0.000 1.104 67 V CB 1.051 32.781 31.823 -0.155 0.000 1.027 67 V HN 0.779 nan 8.190 nan 0.000 0.483 68 R N 2.389 122.916 120.500 0.046 0.000 2.566 68 R HA 0.025 4.801 4.340 0.726 0.000 0.273 68 R C 1.573 177.935 176.300 0.103 0.000 0.981 68 R CA 0.641 56.807 56.100 0.110 0.000 1.091 68 R CB 0.147 30.552 30.300 0.174 0.000 0.924 68 R HN 0.845 nan 8.270 nan 0.000 0.411 69 K N 2.059 122.474 120.400 0.024 0.000 2.071 69 K HA -0.322 4.433 4.320 0.726 0.000 0.217 69 K C 1.831 178.388 176.600 -0.072 0.000 1.054 69 K CA 2.214 58.486 56.287 -0.024 0.000 0.937 69 K CB -0.058 32.404 32.500 -0.063 0.000 0.719 69 K HN 0.681 nan 8.250 nan 0.000 0.454 70 Q N -0.015 119.682 119.800 -0.171 0.000 2.439 70 Q HA -0.136 4.640 4.340 0.726 0.000 0.211 70 Q C 1.159 176.900 176.000 -0.432 0.000 0.978 70 Q CA 1.454 57.024 55.803 -0.388 0.000 0.897 70 Q CB -0.147 28.188 28.738 -0.673 0.000 0.956 70 Q HN 0.390 nan 8.270 nan 0.000 0.483 71 F N 0.759 120.703 119.950 -0.011 0.000 2.695 71 F HA 0.277 5.240 4.527 0.727 0.000 0.303 71 F C 2.158 177.963 175.800 0.009 0.000 1.091 71 F CA -0.277 57.738 58.000 0.025 0.000 1.300 71 F CB 0.360 39.352 39.000 -0.013 0.000 1.071 71 F HN -0.014 nan 8.300 nan 0.000 0.578 72 K N 1.292 121.756 120.400 0.108 0.000 2.002 72 K HA -0.157 4.599 4.320 0.726 0.000 0.209 72 K C 2.289 178.934 176.600 0.075 0.000 1.048 72 K CA 1.534 57.868 56.287 0.079 0.000 0.930 72 K CB -0.233 32.290 32.500 0.038 0.000 0.714 72 K HN 0.196 nan 8.250 nan 0.000 0.438 73 A N 1.043 123.894 122.820 0.051 0.000 1.898 73 A HA -0.104 4.652 4.320 0.726 0.000 0.216 73 A C 2.016 179.658 177.584 0.097 0.000 1.181 73 A CA 1.014 53.086 52.037 0.059 0.000 0.620 73 A CB -0.541 18.479 19.000 0.033 0.000 0.819 73 A HN 0.295 nan 8.150 nan 0.000 0.442 74 L N -0.042 121.251 121.223 0.117 0.000 2.013 74 L HA -0.226 4.549 4.340 0.726 0.000 0.212 74 L C 2.640 179.613 176.870 0.172 0.000 1.073 74 L CA 1.840 56.779 54.840 0.165 0.000 0.753 74 L CB -1.072 41.125 42.059 0.231 0.000 0.890 74 L HN 0.441 nan 8.230 nan 0.000 0.432 75 Q N -0.900 118.995 119.800 0.159 0.000 2.224 75 Q HA -0.189 4.586 4.340 0.726 0.000 0.203 75 Q C 2.119 178.183 176.000 0.106 0.000 0.970 75 Q CA 1.092 56.970 55.803 0.124 0.000 0.865 75 Q CB -0.005 28.793 28.738 0.100 0.000 0.922 75 Q HN 0.659 nan 8.270 nan 0.000 0.445 76 Q N -0.279 119.581 119.800 0.101 0.000 2.245 76 Q HA -0.009 4.767 4.340 0.726 0.000 0.201 76 Q C 1.994 178.053 176.000 0.099 0.000 0.955 76 Q CA 0.497 56.352 55.803 0.086 0.000 0.870 76 Q CB 0.160 28.941 28.738 0.072 0.000 0.945 76 Q HN 0.353 nan 8.270 nan 0.000 0.461 77 I N 0.422 121.070 120.570 0.130 0.000 2.233 77 I HA -0.145 4.460 4.170 0.726 0.000 0.243 77 I C 0.669 176.879 176.117 0.155 0.000 1.093 77 I CA 0.622 62.016 61.300 0.156 0.000 1.380 77 I CB 0.267 38.409 38.000 0.237 0.000 1.067 77 I HN 0.118 nan 8.210 nan 0.000 0.413 78 N N -0.200 118.599 118.700 0.164 0.000 2.578 78 N HA 0.083 5.259 4.740 0.726 0.000 0.282 78 N C -0.024 175.562 175.510 0.127 0.000 1.119 78 N CA -0.270 52.874 53.050 0.157 0.000 0.948 78 N CB 1.276 39.891 38.487 0.212 0.000 1.546 78 N HN -0.036 nan 8.380 nan 0.000 0.525 79 Q N 1.311 121.170 119.800 0.099 0.000 2.437 79 Q HA -0.035 4.741 4.340 0.726 0.000 0.210 79 Q C 0.039 176.081 176.000 0.069 0.000 0.972 79 Q CA 0.985 56.833 55.803 0.076 0.000 0.903 79 Q CB 0.379 29.154 28.738 0.062 0.000 0.967 79 Q HN 0.687 nan 8.270 nan 0.000 0.486 80 E N 0.298 120.552 120.200 0.089 0.000 2.489 80 E HA 0.079 4.865 4.350 0.726 0.000 0.193 80 E C -0.065 176.554 176.600 0.032 0.000 1.057 80 E CA -0.250 56.199 56.400 0.081 0.000 0.866 80 E CB 0.239 30.031 29.700 0.154 0.000 0.916 80 E HN 0.276 nan 8.360 nan 0.000 0.500 81 I N 1.878 122.473 120.570 0.043 0.000 2.505 81 I HA -0.084 4.522 4.170 0.726 0.000 0.287 81 I C 1.120 177.214 176.117 -0.039 0.000 1.104 81 I CA 0.053 61.367 61.300 0.024 0.000 1.387 81 I CB 0.997 39.061 38.000 0.107 0.000 1.404 81 I HN -0.050 nan 8.210 nan 0.000 0.528 82 V N 2.830 122.696 119.914 -0.079 0.000 3.477 82 V HA 0.705 5.260 4.120 0.726 0.000 0.297 82 V C 0.568 176.476 176.094 -0.310 0.000 1.433 82 V CA 0.461 62.659 62.300 -0.170 0.000 1.052 82 V CB -0.273 31.523 31.823 -0.045 0.000 0.895 82 V HN 0.862 nan 8.190 nan 0.000 0.438 83 G N -1.616 107.048 108.800 -0.227 0.000 2.325 83 G HA2 0.387 4.783 3.960 0.726 0.000 0.295 83 G HA3 0.387 4.783 3.960 0.726 0.000 0.295 83 G C -2.606 172.467 174.900 0.288 0.000 1.274 83 G CA -0.129 44.888 45.100 -0.137 0.000 0.857 83 G HN 0.344 nan 8.290 nan 0.000 0.499 84 W N -0.321 121.036 121.300 0.095 0.000 3.372 84 W HA 0.660 5.757 4.660 0.729 0.000 0.315 84 W C -2.269 174.322 176.519 0.121 0.000 1.223 84 W CA -0.756 56.603 57.345 0.024 0.000 1.202 84 W CB 2.002 31.335 29.460 -0.211 0.000 1.367 84 W HN 0.635 nan 8.180 nan 0.000 0.531 85 I N 3.957 124.512 120.570 -0.026 0.000 2.498 85 I HA 0.652 5.258 4.170 0.726 0.000 0.290 85 I C -0.538 175.681 176.117 0.170 0.000 1.032 85 I CA 0.140 61.561 61.300 0.201 0.000 1.073 85 I CB 2.282 40.404 38.000 0.203 0.000 1.251 85 I HN 0.295 nan 8.210 nan 0.000 0.426 89 D N -0.388 120.080 120.400 0.114 0.000 3.068 89 D HA -0.157 4.919 4.640 0.726 0.000 0.218 89 D C -0.507 175.935 176.300 0.237 0.000 1.145 89 D CA 2.080 56.180 54.000 0.167 0.000 0.896 89 D CB -0.822 40.085 40.800 0.178 0.000 1.105 89 D HN 0.596 nan 8.370 nan 0.000 0.423 90 T N -5.127 109.536 114.554 0.181 0.000 2.778 90 T HA 0.504 5.290 4.350 0.726 0.000 0.293 90 T C 0.863 175.617 174.700 0.090 0.000 1.144 90 T CA -0.569 61.628 62.100 0.161 0.000 1.010 90 T CB 1.339 70.320 68.868 0.188 0.000 1.325 90 T HN -0.063 nan 8.240 nan 0.000 0.515 91 Q N -0.218 119.628 119.800 0.077 0.000 2.435 91 Q HA 0.259 5.034 4.340 0.726 0.000 0.207 91 Q C 0.290 176.173 176.000 -0.196 0.000 0.956 91 Q CA 0.372 56.191 55.803 0.027 0.000 0.917 91 Q CB -0.274 28.541 28.738 0.129 0.000 0.997 91 Q HN 0.594 nan 8.270 nan 0.000 0.497 92 I N 2.607 123.094 120.570 -0.137 0.000 2.680 92 I HA -0.068 4.538 4.170 0.726 0.000 0.286 92 I C 0.097 175.959 176.117 -0.426 0.000 1.144 92 I CA 0.283 61.377 61.300 -0.343 0.000 1.370 92 I CB -0.092 37.942 38.000 0.056 0.000 1.420 92 I HN 0.075 nan 8.210 nan 0.000 0.540 93 N N 6.419 124.559 118.700 -0.934 0.000 2.926 93 N HA 0.203 5.378 4.740 0.726 0.000 0.201 93 N C -1.827 173.320 175.510 -0.605 0.000 1.419 93 N CA -0.356 52.485 53.050 -0.348 0.000 0.838 93 N CB 0.275 38.732 38.487 -0.050 0.000 1.534 93 N HN 0.240 nan 8.380 nan 0.000 0.569 94 Y N 0.245 120.078 120.300 -0.779 0.000 2.545 94 Y HA 0.646 5.631 4.550 0.725 0.000 0.348 94 Y C -2.180 172.615 175.900 -1.841 0.000 1.002 94 Y CA -2.247 55.184 58.100 -1.115 0.000 1.039 94 Y CB 1.568 39.713 38.460 -0.525 0.000 1.271 94 Y HN 0.128 nan 8.280 nan 0.000 0.467 95 P HA 0.279 nan 4.420 nan 0.000 0.274 95 P C -0.612 176.457 177.300 -0.384 0.000 1.231 95 P CA 0.122 62.735 63.100 -0.811 0.000 0.790 95 P CB 1.340 32.736 31.700 -0.508 0.000 0.951 96 I N 1.725 122.190 120.570 -0.174 0.000 2.404 96 I HA 0.309 4.915 4.170 0.726 0.000 0.293 96 I C 0.563 176.629 176.117 -0.085 0.000 0.992 96 I CA -1.083 60.162 61.300 -0.092 0.000 1.149 96 I CB 1.824 39.838 38.000 0.023 0.000 1.315 96 I HN 0.128 nan 8.210 nan 0.000 0.446 97 V N 2.809 122.637 119.914 -0.142 0.000 2.881 97 V HA 0.629 5.184 4.120 0.726 0.000 0.316 97 V C -0.642 175.405 176.094 -0.080 0.000 1.070 97 V CA -0.674 61.477 62.300 -0.249 0.000 0.976 97 V CB 1.738 33.081 31.823 -0.799 0.000 1.038 97 V HN 0.874 nan 8.190 nan 0.000 0.446 98 Q N 0.933 120.739 119.800 0.010 0.000 2.271 98 Q HA 0.742 5.518 4.340 0.726 0.000 0.268 98 Q C -0.762 175.392 176.000 0.257 0.000 1.021 98 Q CA -0.464 55.447 55.803 0.181 0.000 0.802 98 Q CB 2.172 31.004 28.738 0.156 0.000 1.282 98 Q HN 1.254 nan 8.270 nan 0.000 0.431 99 A N 2.659 125.679 122.820 0.334 0.000 2.326 99 A HA 0.465 5.221 4.320 0.726 0.000 0.303 99 A C 0.505 178.175 177.584 0.144 0.000 1.164 99 A CA -0.514 51.644 52.037 0.201 0.000 0.929 99 A CB 0.582 19.642 19.000 0.099 0.000 1.363 99 A HN 0.820 nan 8.150 nan 0.000 0.498 100 K N -0.023 120.397 120.400 0.034 0.000 2.362 100 K HA -0.048 4.707 4.320 0.726 0.000 0.200 100 K C -0.476 176.108 176.600 -0.026 0.000 1.046 100 K CA 1.414 57.718 56.287 0.028 0.000 0.952 100 K CB -0.766 31.703 32.500 -0.052 0.000 0.753 100 K HN 0.783 nan 8.250 nan 0.000 0.466 101 D N -1.385 118.995 120.400 -0.034 0.000 2.664 101 D HA 0.201 5.277 4.640 0.726 0.000 0.292 101 D C -0.289 176.021 176.300 0.018 0.000 1.214 101 D CA -0.867 53.021 54.000 -0.187 0.000 0.932 101 D CB 0.044 40.713 40.800 -0.220 0.000 1.420 101 D HN -0.283 nan 8.370 nan 0.000 0.471 102 N N -0.440 118.262 118.700 0.004 0.000 2.276 102 N HA 0.141 5.317 4.740 0.726 0.000 0.212 102 N C -0.449 174.934 175.510 -0.212 0.000 1.127 102 N CA 0.122 53.202 53.050 0.049 0.000 0.834 102 N CB 0.347 38.929 38.487 0.160 0.000 1.014 102 N HN 0.332 nan 8.380 nan 0.000 0.491 103 D N -1.072 119.194 120.400 -0.222 0.000 2.525 103 D HA -0.028 5.048 4.640 0.726 0.000 0.248 103 D C 1.581 177.691 176.300 -0.317 0.000 1.000 103 D CA 0.167 54.029 54.000 -0.230 0.000 0.923 103 D CB -0.253 40.475 40.800 -0.119 0.000 1.101 103 D HN 0.175 nan 8.370 nan 0.000 0.493 104 Y N 0.436 120.489 120.300 -0.413 0.000 2.151 104 Y HA -0.279 4.705 4.550 0.723 0.000 0.284 104 Y C 1.146 176.690 175.900 -0.593 0.000 1.166 104 Y CA 1.731 59.541 58.100 -0.484 0.000 1.163 104 Y CB -0.106 38.018 38.460 -0.560 0.000 0.974 104 Y HN -0.035 nan 8.280 nan 0.000 0.511 105 Y N -1.573 118.472 120.300 -0.426 0.000 2.485 105 Y HA 0.080 5.064 4.550 0.722 0.000 0.260 105 Y C 1.578 177.191 175.900 -0.478 0.000 1.173 105 Y CA -0.451 57.411 58.100 -0.396 0.000 1.252 105 Y CB -0.058 38.267 38.460 -0.224 0.000 1.123 105 Y HN 0.112 nan 8.280 nan 0.000 0.524 106 L N -0.704 120.203 121.223 -0.527 0.000 2.043 106 L HA -0.193 4.583 4.340 0.726 0.000 0.212 106 L C 0.519 177.004 176.870 -0.642 0.000 1.075 106 L CA 2.097 56.616 54.840 -0.535 0.000 0.752 106 L CB -0.508 41.200 42.059 -0.585 0.000 0.891 106 L HN 0.160 nan 8.230 nan 0.000 0.432 107 F N -0.958 118.995 119.950 0.005 0.000 2.733 107 F HA 0.392 5.355 4.527 0.727 0.000 0.380 107 F C 0.385 176.127 175.800 -0.096 0.000 1.324 107 F CA -0.543 57.456 58.000 -0.002 0.000 1.178 107 F CB 0.092 39.066 39.000 -0.043 0.000 1.093 107 F HN -0.233 nan 8.300 nan 0.000 0.512 108 R N 0.648 121.147 120.500 -0.002 0.000 2.686 108 R HA 0.411 5.187 4.340 0.726 0.000 0.283 108 R C -0.390 175.979 176.300 0.115 0.000 0.978 108 R CA -0.989 55.096 56.100 -0.025 0.000 0.897 108 R CB 1.971 32.121 30.300 -0.249 0.000 1.192 108 R HN 0.194 nan 8.270 nan 0.000 0.457 109 N N 0.900 119.631 118.700 0.052 0.000 2.366 109 N HA -0.065 5.111 4.740 0.726 0.000 0.277 109 N C 0.794 176.352 175.510 0.081 0.000 1.275 109 N CA -0.286 52.776 53.050 0.021 0.000 0.964 109 N CB -0.040 38.372 38.487 -0.125 0.000 1.167 109 N HN 0.672 nan 8.380 nan 0.000 0.568 110 Y N -2.694 117.634 120.300 0.046 0.000 2.574 110 Y HA 0.177 5.162 4.550 0.725 0.000 0.294 110 Y C 0.971 176.945 175.900 0.123 0.000 1.142 110 Y CA 0.747 58.863 58.100 0.026 0.000 1.314 110 Y CB -0.272 38.165 38.460 -0.038 0.000 0.991 110 Y HN 0.392 nan 8.280 nan 0.000 0.555 111 K N 0.447 120.622 120.400 -0.375 0.000 2.404 111 K HA 0.262 5.018 4.320 0.726 0.000 0.194 111 K C 1.395 178.011 176.600 0.026 0.000 1.023 111 K CA 0.488 56.675 56.287 -0.165 0.000 1.094 111 K CB 0.109 32.427 32.500 -0.303 0.000 0.841 111 K HN 0.570 nan 8.250 nan 0.000 0.523 112 G N 2.206 111.084 108.800 0.130 0.000 2.143 112 G HA2 -0.280 4.115 3.960 0.726 0.000 0.249 112 G HA3 -0.280 4.115 3.960 0.726 0.000 0.249 112 G C -0.436 174.460 174.900 -0.006 0.000 0.981 112 G CA 0.077 45.264 45.100 0.146 0.000 0.665 112 G HN 0.417 nan 8.290 nan 0.000 0.528 113 E N 0.986 121.159 120.200 -0.045 0.000 2.313 113 E HA 0.457 5.243 4.350 0.726 0.000 0.272 113 E C -0.040 176.515 176.600 -0.075 0.000 1.038 113 E CA -0.910 55.450 56.400 -0.067 0.000 0.863 113 E CB 0.873 30.527 29.700 -0.076 0.000 1.060 113 E HN 0.237 nan 8.360 nan 0.000 0.402 117 A N 1.310 124.179 122.820 0.082 0.000 2.067 117 A HA 0.348 5.104 4.320 0.726 0.000 0.219 117 A C 1.292 179.007 177.584 0.218 0.000 1.158 117 A CA 1.761 53.866 52.037 0.113 0.000 0.661 117 A CB -0.724 18.293 19.000 0.027 0.000 0.801 117 A HN 0.690 nan 8.150 nan 0.000 0.452 118 G N -1.258 107.645 108.800 0.172 0.000 2.552 118 G HA2 -0.121 4.274 3.960 0.726 0.000 0.265 118 G HA3 -0.121 4.274 3.960 0.726 0.000 0.265 118 G C 0.057 174.985 174.900 0.047 0.000 1.234 118 G CA 0.019 45.193 45.100 0.123 0.000 0.944 118 G HN 1.183 nan 8.290 nan 0.000 0.568 119 S N -0.644 115.088 115.700 0.053 0.000 2.632 119 S HA 0.673 5.579 4.470 0.726 0.000 0.289 119 S C -0.038 174.503 174.600 -0.099 0.000 1.115 119 S CA -0.707 57.477 58.200 -0.026 0.000 0.889 119 S CB 1.554 64.754 63.200 -0.001 0.000 1.116 119 S HN 0.733 nan 8.310 nan 0.000 0.486 120 I N 3.609 124.028 120.570 -0.252 0.000 2.452 120 I HA 0.270 4.875 4.170 0.726 0.000 0.287 120 I C -0.152 175.904 176.117 -0.101 0.000 1.079 120 I CA 0.060 61.159 61.300 -0.335 0.000 1.387 120 I CB -1.333 36.448 38.000 -0.365 0.000 1.404 120 I HN 0.598 nan 8.210 nan 0.000 0.522 124 Y N 2.950 123.386 120.300 0.226 0.000 2.403 124 Y HA 0.026 5.003 4.550 0.711 0.000 0.291 124 Y C 1.831 177.798 175.900 0.111 0.000 1.143 124 Y CA 1.045 59.236 58.100 0.151 0.000 1.257 124 Y CB -0.213 38.313 38.460 0.111 0.000 0.984 124 Y HN 0.214 nan 8.280 nan 0.000 0.550 125 R N 0.762 120.816 120.500 -0.743 0.000 2.193 125 R HA 0.001 4.776 4.340 0.726 0.000 0.213 125 R C 0.186 176.381 176.300 -0.175 0.000 1.055 125 R CA 0.437 56.225 56.100 -0.519 0.000 0.995 125 R CB -0.225 29.771 30.300 -0.507 0.000 0.893 125 R HN 0.341 nan 8.270 nan 0.000 0.459 126 N N 1.206 119.852 118.700 -0.090 0.000 2.424 126 N HA 0.014 5.190 4.740 0.726 0.000 0.257 126 N C -0.826 174.703 175.510 0.032 0.000 1.250 126 N CA 0.294 53.336 53.050 -0.012 0.000 0.946 126 N CB 0.854 39.353 38.487 0.020 0.000 1.175 126 N HN -0.039 nan 8.380 nan 0.000 0.477 127 D N -0.042 120.389 120.400 0.051 0.000 2.602 127 D HA 0.120 5.195 4.640 0.726 0.000 0.245 127 D C 0.696 177.059 176.300 0.106 0.000 1.325 127 D CA -0.641 53.403 54.000 0.074 0.000 0.952 127 D CB 1.082 41.913 40.800 0.052 0.000 1.317 127 D HN 0.186 nan 8.370 nan 0.000 0.577 128 V N 2.158 122.159 119.914 0.145 0.000 3.141 128 V HA -0.024 4.532 4.120 0.726 0.000 0.265 128 V C 1.158 177.407 176.094 0.258 0.000 1.126 128 V CA 1.069 63.492 62.300 0.204 0.000 1.141 128 V CB -0.886 31.049 31.823 0.188 0.000 0.743 128 V HN 0.511 nan 8.190 nan 0.000 0.492 129 K N 0.996 121.501 120.400 0.175 0.000 2.577 129 K HA 0.516 5.272 4.320 0.726 0.000 0.210 129 K C 0.375 176.962 176.600 -0.021 0.000 1.048 129 K CA 0.325 56.612 56.287 0.001 0.000 1.188 129 K CB 0.370 32.818 32.500 -0.087 0.000 0.910 129 K HN 0.407 nan 8.250 nan 0.000 0.483 130 S N 0.230 115.954 115.700 0.039 0.000 2.705 130 S HA 0.252 5.158 4.470 0.726 0.000 0.280 130 S C -1.761 172.867 174.600 0.047 0.000 1.174 130 S CA -0.774 57.441 58.200 0.025 0.000 0.823 130 S CB 1.639 64.851 63.200 0.021 0.000 1.162 130 S HN 0.219 nan 8.310 nan 0.000 0.487 131 Q N 1.449 121.266 119.800 0.028 0.000 2.256 131 Q HA 0.542 5.317 4.340 0.726 0.000 0.254 131 Q C -1.100 174.906 176.000 0.009 0.000 0.916 131 Q CA -0.176 55.643 55.803 0.026 0.000 0.932 131 Q CB 0.900 29.646 28.738 0.014 0.000 1.207 131 Q HN 0.595 nan 8.270 nan 0.000 0.426 132 N N 2.818 121.522 118.700 0.006 0.000 2.295 132 N HA 0.285 5.461 4.740 0.726 0.000 0.293 132 N C -0.158 175.340 175.510 -0.021 0.000 1.040 132 N CA -0.432 52.615 53.050 -0.005 0.000 0.840 132 N CB 1.667 40.162 38.487 0.014 0.000 1.468 132 N HN 0.449 nan 8.380 nan 0.000 0.478 133 R N 0.595 121.066 120.500 -0.047 0.000 2.093 133 R HA 0.008 4.784 4.340 0.726 0.000 0.224 133 R C 0.042 176.397 176.300 0.091 0.000 1.101 133 R CA 0.955 56.990 56.100 -0.109 0.000 0.979 133 R CB 0.038 30.037 30.300 -0.502 0.000 0.877 133 R HN 0.420 nan 8.270 nan 0.000 0.441 134 N N 0.460 119.241 118.700 0.136 0.000 2.577 134 N HA 0.081 5.257 4.740 0.726 0.000 0.275 134 N C -1.733 173.812 175.510 0.058 0.000 1.091 134 N CA -0.121 53.035 53.050 0.178 0.000 0.843 134 N CB 1.536 40.208 38.487 0.310 0.000 1.295 134 N HN -0.188 nan 8.380 nan 0.000 0.530 135 T N 4.136 118.687 114.554 -0.005 0.000 2.780 135 T HA 0.430 5.216 4.350 0.726 0.000 0.294 135 T C 0.518 175.145 174.700 -0.121 0.000 0.949 135 T CA -0.097 61.964 62.100 -0.065 0.000 1.074 135 T CB 0.171 68.967 68.868 -0.121 0.000 0.910 135 T HN 0.334 nan 8.240 nan 0.000 0.501 136 I N 4.273 124.761 120.570 -0.138 0.000 2.377 136 I HA 0.418 5.024 4.170 0.726 0.000 0.293 136 I C -0.336 175.554 176.117 -0.377 0.000 0.987 136 I CA -0.800 60.325 61.300 -0.292 0.000 1.185 136 I CB 1.276 39.065 38.000 -0.352 0.000 1.341 136 I HN 0.318 nan 8.210 nan 0.000 0.455 137 L N 6.592 127.563 121.223 -0.420 0.000 2.322 137 L HA 0.513 5.289 4.340 0.726 0.000 0.281 137 L C -1.173 175.444 176.870 -0.423 0.000 1.014 137 L CA -0.782 53.872 54.840 -0.310 0.000 0.815 137 L CB 1.172 43.216 42.059 -0.025 0.000 1.247 137 L HN 0.428 nan 8.230 nan 0.000 0.421 138 Y N 0.794 120.822 120.300 -0.453 0.000 2.409 138 Y HA 0.791 5.767 4.550 0.710 0.000 0.339 138 Y C 0.673 176.102 175.900 -0.785 0.000 1.033 138 Y CA -0.665 57.056 58.100 -0.632 0.000 1.094 138 Y CB 2.381 40.096 38.460 -1.242 0.000 1.210 138 Y HN 0.597 nan 8.280 nan 0.000 0.456 139 G N 0.924 109.477 108.800 -0.411 0.000 2.720 139 G HA2 0.295 4.691 3.960 0.726 0.000 0.295 139 G HA3 0.295 4.691 3.960 0.726 0.000 0.295 139 G C -1.926 172.806 174.900 -0.281 0.000 1.437 139 G CA -0.861 43.827 45.100 -0.687 0.000 0.886 139 G HN 0.537 nan 8.290 nan 0.000 0.509 140 H N 0.491 119.492 119.070 -0.116 0.000 2.629 140 H HA 0.312 5.304 4.556 0.726 0.000 0.357 140 H C 0.771 176.134 175.328 0.057 0.000 1.121 140 H CA 0.288 56.332 56.048 -0.007 0.000 1.406 140 H CB 1.522 31.300 29.762 0.027 0.000 1.456 140 H HN 0.415 nan 8.280 nan 0.000 0.579 144 D N 1.051 121.294 120.400 -0.262 0.000 2.336 144 D HA 0.049 5.124 4.640 0.726 0.000 0.229 144 D C 1.182 177.446 176.300 -0.059 0.000 1.061 144 D CA 1.108 54.949 54.000 -0.265 0.000 0.875 144 D CB 0.239 40.776 40.800 -0.438 0.000 0.904 144 D HN 0.363 nan 8.370 nan 0.000 0.525 145 G N 0.367 109.168 108.800 0.003 0.000 2.179 145 G HA2 -0.325 4.071 3.960 0.726 0.000 0.260 145 G HA3 -0.325 4.071 3.960 0.726 0.000 0.260 145 G C 0.512 175.488 174.900 0.127 0.000 0.977 145 G CA 0.678 45.810 45.100 0.053 0.000 0.641 145 G HN 0.820 nan 8.290 nan 0.000 0.533 149 G N 0.681 109.618 108.800 0.229 0.000 2.475 149 G HA2 -0.274 4.121 3.960 0.726 0.000 0.220 149 G HA3 -0.274 4.121 3.960 0.726 0.000 0.220 149 G C 1.661 176.597 174.900 0.060 0.000 1.125 149 G CA 1.625 46.801 45.100 0.127 0.000 0.755 149 G HN 0.433 nan 8.290 nan 0.000 0.565 150 S N 0.007 115.750 115.700 0.073 0.000 2.562 150 S HA 0.199 5.105 4.470 0.726 0.000 0.221 150 S C 2.128 176.677 174.600 -0.085 0.000 0.975 150 S CA 0.132 58.319 58.200 -0.022 0.000 0.918 150 S CB -0.150 63.067 63.200 0.028 0.000 0.772 150 S HN 0.313 nan 8.310 nan 0.000 0.531 151 L N 0.638 121.833 121.223 -0.047 0.000 2.201 151 L HA -0.019 4.757 4.340 0.726 0.000 0.212 151 L C 2.902 179.705 176.870 -0.110 0.000 1.105 151 L CA 0.881 55.661 54.840 -0.100 0.000 0.775 151 L CB -0.599 41.346 42.059 -0.190 0.000 0.913 151 L HN 0.247 nan 8.230 nan 0.000 0.440 152 K N 1.533 121.870 120.400 -0.104 0.000 2.107 152 K HA -0.183 4.573 4.320 0.726 0.000 0.211 152 K C 0.907 177.404 176.600 -0.172 0.000 1.049 152 K CA 1.447 57.668 56.287 -0.109 0.000 0.927 152 K CB -0.169 32.276 32.500 -0.092 0.000 0.714 152 K HN 0.345 nan 8.250 nan 0.000 0.452 156 D N 1.337 121.840 120.400 0.171 0.000 2.264 156 D HA 0.074 5.149 4.640 0.726 0.000 0.250 156 D C 0.991 177.317 176.300 0.043 0.000 1.113 156 D CA 0.261 54.337 54.000 0.126 0.000 0.871 156 D CB 1.699 42.539 40.800 0.067 0.000 1.167 156 D HN 0.205 nan 8.370 nan 0.000 0.447 157 E N 2.252 122.339 120.200 -0.188 0.000 2.118 157 E HA -0.255 4.531 4.350 0.726 0.000 0.195 157 E C 1.014 177.489 176.600 -0.209 0.000 0.992 157 E CA 1.078 57.084 56.400 -0.657 0.000 0.804 157 E CB 0.273 29.648 29.700 -0.541 0.000 0.741 157 E HN 0.526 nan 8.360 nan 0.000 0.458 158 E N -0.351 119.823 120.200 -0.042 0.000 2.072 158 E HA -0.121 4.665 4.350 0.726 0.000 0.190 158 E C 1.574 178.224 176.600 0.082 0.000 0.982 158 E CA 0.843 57.254 56.400 0.019 0.000 0.803 158 E CB -0.293 29.429 29.700 0.038 0.000 0.755 158 E HN 0.312 nan 8.360 nan 0.000 0.453 159 F N -0.079 119.865 119.950 -0.010 0.000 2.102 159 F HA -0.045 4.917 4.527 0.725 0.000 0.298 159 F C 1.026 176.852 175.800 0.043 0.000 1.105 159 F CA 0.616 58.599 58.000 -0.027 0.000 1.239 159 F CB -0.192 38.733 39.000 -0.124 0.000 0.991 159 F HN 0.025 nan 8.300 nan 0.000 0.474 163 H N 0.989 119.776 119.070 -0.471 0.000 2.379 163 H HA 0.558 5.549 4.556 0.726 0.000 0.229 163 H C 0.466 175.551 175.328 -0.406 0.000 1.423 163 H CA -0.325 55.444 56.048 -0.465 0.000 1.375 163 H CB 0.578 29.930 29.762 -0.684 0.000 1.592 163 H HN 0.201 nan 8.280 nan 0.000 0.507 164 R N 0.381 120.690 120.500 -0.318 0.000 2.432 164 R HA 0.141 4.916 4.340 0.726 0.000 0.260 164 R C 0.038 176.200 176.300 -0.231 0.000 0.935 164 R CA -0.117 55.782 56.100 -0.335 0.000 1.080 164 R CB 0.557 30.636 30.300 -0.367 0.000 1.155 164 R HN 0.029 nan 8.270 nan 0.000 0.531 165 K N 1.491 121.751 120.400 -0.233 0.000 2.270 165 K HA 0.432 5.188 4.320 0.726 0.000 0.255 165 K C -1.027 175.404 176.600 -0.281 0.000 0.936 165 K CA -0.644 55.490 56.287 -0.256 0.000 0.809 165 K CB 0.946 33.270 32.500 -0.294 0.000 1.131 165 K HN 0.042 nan 8.250 nan 0.000 0.427 166 L N -0.175 120.876 121.223 -0.286 0.000 2.397 166 L HA 0.676 5.452 4.340 0.726 0.000 0.251 166 L C -1.297 175.387 176.870 -0.309 0.000 1.064 166 L CA -1.366 53.310 54.840 -0.272 0.000 0.859 166 L CB 1.323 43.344 42.059 -0.064 0.000 1.468 166 L HN 0.494 nan 8.230 nan 0.000 0.411 167 Y N 0.176 120.571 120.300 0.159 0.000 2.335 167 Y HA 0.567 5.553 4.550 0.726 0.000 0.338 167 Y C -0.993 175.100 175.900 0.321 0.000 0.977 167 Y CA -0.431 57.798 58.100 0.216 0.000 1.114 167 Y CB 1.689 40.259 38.460 0.183 0.000 1.182 167 Y HN 0.456 nan 8.280 nan 0.000 0.463 168 Y N 2.846 123.359 120.300 0.355 0.000 2.331 168 Y HA 0.554 5.541 4.550 0.729 0.000 0.334 168 Y C -1.533 174.606 175.900 0.398 0.000 0.960 168 Y CA -1.525 56.772 58.100 0.329 0.000 1.130 168 Y CB 1.216 39.823 38.460 0.246 0.000 1.164 168 Y HN 0.658 nan 8.280 nan 0.000 0.458 169 D N 3.176 123.551 120.400 -0.042 0.000 2.498 169 D HA 0.453 5.529 4.640 0.726 0.000 0.247 169 D C -0.452 175.678 176.300 -0.283 0.000 1.070 169 D CA -0.374 53.600 54.000 -0.044 0.000 0.842 169 D CB 1.845 42.833 40.800 0.312 0.000 1.361 169 D HN 0.629 nan 8.370 nan 0.000 0.484 170 T N -1.145 113.226 114.554 -0.305 0.000 2.919 170 T HA 0.358 5.144 4.350 0.726 0.000 0.282 170 T C 1.308 175.650 174.700 -0.596 0.000 1.020 170 T CA -0.826 61.046 62.100 -0.381 0.000 0.994 170 T CB 0.517 69.293 68.868 -0.153 0.000 1.180 170 T HN 0.270 nan 8.240 nan 0.000 0.566 171 L N -0.722 119.972 121.223 -0.881 0.000 2.187 171 L HA 0.007 4.782 4.340 0.726 0.000 0.213 171 L C 1.722 178.092 176.870 -0.833 0.000 1.100 171 L CA 1.493 55.636 54.840 -1.161 0.000 0.765 171 L CB -0.596 40.648 42.059 -1.358 0.000 0.904 171 L HN 0.582 nan 8.230 nan 0.000 0.437 172 F N -1.612 118.271 119.950 -0.112 0.000 2.712 172 F HA 0.300 5.262 4.527 0.724 0.000 0.297 172 F C 0.875 176.642 175.800 -0.054 0.000 1.114 172 F CA -0.313 57.661 58.000 -0.044 0.000 1.305 172 F CB 0.458 39.445 39.000 -0.021 0.000 1.086 172 F HN -0.067 nan 8.300 nan 0.000 0.599 173 E N -0.829 119.385 120.200 0.022 0.000 2.380 173 E HA 0.513 5.298 4.350 0.726 0.000 0.281 173 E C -1.103 175.291 176.600 -0.343 0.000 0.999 173 E CA -0.642 55.664 56.400 -0.157 0.000 0.800 173 E CB 1.762 31.330 29.700 -0.220 0.000 1.228 173 E HN 0.074 nan 8.360 nan 0.000 0.436 174 G N 1.708 110.270 108.800 -0.396 0.000 2.388 174 G HA2 0.621 5.017 3.960 0.726 0.000 0.330 174 G HA3 0.621 5.017 3.960 0.726 0.000 0.330 174 G C -1.583 173.034 174.900 -0.472 0.000 1.142 174 G CA -0.146 44.782 45.100 -0.286 0.000 0.908 174 G HN 0.298 nan 8.290 nan 0.000 0.473 175 Y N -0.193 120.200 120.300 0.156 0.000 2.581 175 Y HA 0.406 5.393 4.550 0.728 0.000 0.345 175 Y C -0.421 175.621 175.900 0.237 0.000 1.036 175 Y CA -1.129 57.090 58.100 0.198 0.000 1.042 175 Y CB 2.287 40.904 38.460 0.262 0.000 1.289 175 Y HN 0.337 nan 8.280 nan 0.000 0.471 176 D N 1.716 122.323 120.400 0.346 0.000 2.193 176 D HA 0.516 5.592 4.640 0.726 0.000 0.249 176 D C -0.838 175.555 176.300 0.154 0.000 1.034 176 D CA -0.255 53.861 54.000 0.194 0.000 0.902 176 D CB 1.645 42.515 40.800 0.116 0.000 1.182 176 D HN 0.353 nan 8.370 nan 0.000 0.436 177 L N 1.088 122.340 121.223 0.048 0.000 2.329 177 L HA 0.385 5.160 4.340 0.726 0.000 0.279 177 L C 0.219 177.075 176.870 -0.023 0.000 1.014 177 L CA -0.667 54.191 54.840 0.031 0.000 0.814 177 L CB 1.840 43.902 42.059 0.004 0.000 1.257 177 L HN 0.285 nan 8.230 nan 0.000 0.424 178 E N 2.716 122.930 120.200 0.023 0.000 2.149 178 E HA 0.313 5.098 4.350 0.726 0.000 0.255 178 E C -1.126 175.516 176.600 0.071 0.000 0.888 178 E CA -0.658 55.753 56.400 0.019 0.000 0.742 178 E CB 1.610 31.338 29.700 0.047 0.000 1.164 178 E HN 0.320 nan 8.360 nan 0.000 0.422 179 V N 6.076 125.971 119.914 -0.031 0.000 2.585 179 V HA -0.039 4.516 4.120 0.726 0.000 0.296 179 V C 0.571 176.723 176.094 0.097 0.000 1.035 179 V CA 0.707 62.973 62.300 -0.056 0.000 1.084 179 V CB -0.007 31.705 31.823 -0.184 0.000 0.953 179 V HN 0.700 nan 8.190 nan 0.000 0.483 180 F N 1.639 121.655 119.950 0.109 0.000 2.798 180 F HA 0.613 5.576 4.527 0.726 0.000 0.328 180 F C 0.368 176.317 175.800 0.248 0.000 1.098 180 F CA -0.247 57.852 58.000 0.165 0.000 1.172 180 F CB 0.351 39.393 39.000 0.070 0.000 1.072 180 F HN 0.386 nan 8.300 nan 0.000 0.555 181 S N 0.622 116.252 115.700 -0.117 0.000 2.543 181 S HA 0.713 5.619 4.470 0.726 0.000 0.273 181 S C -1.853 172.727 174.600 -0.034 0.000 1.152 181 S CA -0.518 57.675 58.200 -0.012 0.000 0.910 181 S CB 1.726 64.896 63.200 -0.050 0.000 1.105 181 S HN 0.390 nan 8.310 nan 0.000 0.465 182 V N 6.313 126.205 119.914 -0.037 0.000 2.808 182 V HA 0.948 5.503 4.120 0.726 0.000 0.308 182 V C -1.990 174.022 176.094 -0.136 0.000 1.099 182 V CA -0.376 61.821 62.300 -0.171 0.000 0.920 182 V CB 1.648 33.454 31.823 -0.028 0.000 1.014 182 V HN 1.043 nan 8.190 nan 0.000 0.425 183 Y N 1.770 121.987 120.300 -0.139 0.000 2.725 183 Y HA 0.847 5.825 4.550 0.713 0.000 0.333 183 Y C -0.504 175.339 175.900 -0.095 0.000 1.242 183 Y CA -0.612 57.410 58.100 -0.131 0.000 1.059 183 Y CB 1.280 39.679 38.460 -0.102 0.000 1.306 183 Y HN 0.664 nan 8.280 nan 0.000 0.454 184 T N -0.484 114.162 114.554 0.153 0.000 2.855 184 T HA 0.747 5.533 4.350 0.726 0.000 0.281 184 T C -0.245 174.576 174.700 0.203 0.000 1.007 184 T CA -0.162 61.998 62.100 0.100 0.000 1.009 184 T CB 1.606 70.496 68.868 0.037 0.000 0.983 184 T HN 1.089 nan 8.240 nan 0.000 0.455 185 T N -0.913 113.754 114.554 0.187 0.000 2.883 185 T HA 0.846 5.632 4.350 0.726 0.000 0.284 185 T C -0.173 174.608 174.700 0.136 0.000 1.041 185 T CA -0.755 61.457 62.100 0.188 0.000 1.007 185 T CB 1.867 70.907 68.868 0.288 0.000 1.220 185 T HN 0.874 nan 8.240 nan 0.000 0.552 191 Y N 4.177 124.119 120.300 -0.596 0.000 2.332 191 Y HA 0.793 5.684 4.550 0.570 0.000 0.326 191 Y C -1.540 174.590 175.900 0.383 0.000 0.978 191 Y CA -1.128 57.253 58.100 0.468 0.000 1.205 191 Y CB 0.879 39.767 38.460 0.714 0.000 1.131 191 Y HN 0.598 nan 8.280 nan 0.000 0.462 192 I N 5.455 126.005 120.570 -0.034 0.000 2.412 192 I HA 0.279 4.884 4.170 0.726 0.000 0.296 192 I C -0.654 175.301 176.117 -0.271 0.000 0.987 192 I CA -0.973 60.267 61.300 -0.099 0.000 1.180 192 I CB 1.829 39.853 38.000 0.041 0.000 1.340 192 I HN 0.633 nan 8.210 nan 0.000 0.455 193 E N 3.063 123.013 120.200 -0.417 0.000 2.338 193 E HA 0.207 4.992 4.350 0.726 0.000 0.272 193 E C 0.191 176.484 176.600 -0.511 0.000 1.029 193 E CA 0.063 56.112 56.400 -0.585 0.000 0.872 193 E CB 0.979 30.181 29.700 -0.830 0.000 1.015 193 E HN 0.520 nan 8.360 nan 0.000 0.417 194 T N 0.996 115.258 114.554 -0.486 0.000 2.964 194 T HA 0.084 4.869 4.350 0.726 0.000 0.249 194 T C -0.518 173.887 174.700 -0.493 0.000 1.000 194 T CA -0.012 61.890 62.100 -0.330 0.000 0.992 194 T CB 0.397 69.167 68.868 -0.163 0.000 1.087 194 T HN 0.352 nan 8.240 nan 0.000 0.489 195 D N 0.918 120.884 120.400 -0.722 0.000 2.505 195 D HA 0.478 5.554 4.640 0.726 0.000 0.249 195 D C -1.305 174.503 176.300 -0.819 0.000 1.082 195 D CA -0.316 53.364 54.000 -0.532 0.000 0.839 195 D CB 1.748 42.401 40.800 -0.246 0.000 1.317 195 D HN 0.148 nan 8.370 nan 0.000 0.497 196 F N 0.349 120.238 119.950 -0.102 0.000 2.529 196 F HA 0.149 5.115 4.527 0.733 0.000 0.320 196 F C 1.637 177.419 175.800 -0.031 0.000 1.118 196 F CA -0.862 57.104 58.000 -0.056 0.000 0.915 196 F CB 1.989 40.962 39.000 -0.044 0.000 1.161 196 F HN 0.200 nan 8.300 nan 0.000 0.445 197 S N -0.077 115.707 115.700 0.139 0.000 2.461 197 S HA 0.092 4.998 4.470 0.726 0.000 0.228 197 S C 0.541 175.196 174.600 0.091 0.000 1.005 197 S CA 0.565 58.815 58.200 0.083 0.000 0.942 197 S CB -0.266 62.969 63.200 0.059 0.000 0.776 197 S HN 0.660 nan 8.310 nan 0.000 0.514 198 S N -0.395 115.382 115.700 0.128 0.000 2.625 198 S HA 0.464 5.369 4.470 0.726 0.000 0.271 198 S C -0.543 174.132 174.600 0.125 0.000 1.161 198 S CA -0.633 57.627 58.200 0.101 0.000 0.820 198 S CB 0.910 64.156 63.200 0.078 0.000 1.137 198 S HN -0.105 nan 8.310 nan 0.000 0.470 199 D N 1.646 122.102 120.400 0.093 0.000 2.149 199 D HA -0.041 5.035 4.640 0.726 0.000 0.198 199 D C 1.781 178.140 176.300 0.098 0.000 0.990 199 D CA 2.045 56.109 54.000 0.107 0.000 0.839 199 D CB -0.757 40.086 40.800 0.072 0.000 0.948 199 D HN 0.703 nan 8.370 nan 0.000 0.460 200 T N 0.768 115.368 114.554 0.076 0.000 2.684 200 T HA -0.166 4.619 4.350 0.726 0.000 0.267 200 T C 1.831 176.580 174.700 0.082 0.000 1.036 200 T CA 1.340 63.476 62.100 0.059 0.000 1.148 200 T CB -0.209 68.690 68.868 0.051 0.000 0.863 200 T HN 0.095 nan 8.240 nan 0.000 0.436 201 E N 0.102 120.383 120.200 0.135 0.000 2.077 201 E HA -0.088 4.697 4.350 0.726 0.000 0.193 201 E C 1.826 178.566 176.600 0.233 0.000 0.989 201 E CA 0.819 57.343 56.400 0.207 0.000 0.800 201 E CB -0.412 29.451 29.700 0.272 0.000 0.746 201 E HN 0.541 nan 8.360 nan 0.000 0.452 202 Y N 1.166 121.429 120.300 -0.061 0.000 2.181 202 Y HA -0.219 4.764 4.550 0.721 0.000 0.288 202 Y C 2.256 178.046 175.900 -0.185 0.000 1.146 202 Y CA 1.796 59.624 58.100 -0.453 0.000 1.164 202 Y CB -0.709 37.425 38.460 -0.543 0.000 0.982 202 Y HN -0.004 nan 8.280 nan 0.000 0.515 203 T N -0.456 114.008 114.554 -0.150 0.000 2.684 203 T HA -0.193 4.592 4.350 0.726 0.000 0.267 203 T C 2.145 176.759 174.700 -0.144 0.000 1.036 203 T CA 1.878 63.855 62.100 -0.204 0.000 1.148 203 T CB -0.436 68.371 68.868 -0.101 0.000 0.863 203 T HN 0.353 nan 8.240 nan 0.000 0.436 204 S N 0.976 116.658 115.700 -0.030 0.000 2.368 204 S HA -0.058 4.847 4.470 0.726 0.000 0.225 204 S C 1.634 176.247 174.600 0.021 0.000 1.030 204 S CA 0.970 59.173 58.200 0.005 0.000 0.999 204 S CB -0.522 62.716 63.200 0.063 0.000 0.844 204 S HN 0.538 nan 8.310 nan 0.000 0.459 205 F N 2.560 122.466 119.950 -0.072 0.000 2.069 205 F HA -0.125 4.831 4.527 0.715 0.000 0.298 205 F C 1.826 177.532 175.800 -0.157 0.000 1.113 205 F CA 1.363 59.335 58.000 -0.047 0.000 1.214 205 F CB -0.556 38.498 39.000 0.088 0.000 0.978 205 F HN 0.084 nan 8.300 nan 0.000 0.474 206 L N 0.154 121.117 121.223 -0.433 0.000 2.042 206 L HA -0.226 4.549 4.340 0.726 0.000 0.210 206 L C 2.465 179.112 176.870 -0.372 0.000 1.076 206 L CA 1.837 56.360 54.840 -0.530 0.000 0.749 206 L CB -0.875 40.845 42.059 -0.565 0.000 0.893 206 L HN 0.227 nan 8.230 nan 0.000 0.432 207 E N 0.129 120.165 120.200 -0.274 0.000 2.058 207 E HA -0.294 4.491 4.350 0.726 0.000 0.194 207 E C 2.164 178.657 176.600 -0.179 0.000 0.997 207 E CA 1.433 57.718 56.400 -0.191 0.000 0.801 207 E CB -0.083 29.535 29.700 -0.137 0.000 0.746 207 E HN 0.341 nan 8.360 nan 0.000 0.450 208 K N 1.170 121.451 120.400 -0.197 0.000 2.009 208 K HA -0.173 4.582 4.320 0.726 0.000 0.210 208 K C 2.358 178.811 176.600 -0.244 0.000 1.049 208 K CA 1.731 57.903 56.287 -0.191 0.000 0.929 208 K CB -0.243 32.164 32.500 -0.155 0.000 0.714 208 K HN 0.239 nan 8.250 nan 0.000 0.440 209 I N -1.406 118.951 120.570 -0.355 0.000 2.439 209 I HA -0.186 4.420 4.170 0.726 0.000 0.251 209 I C 2.351 178.435 176.117 -0.055 0.000 1.139 209 I CA 1.277 62.401 61.300 -0.292 0.000 1.438 209 I CB -0.442 37.170 38.000 -0.646 0.000 1.085 209 I HN 0.274 nan 8.210 nan 0.000 0.427 210 Q N 1.199 120.990 119.800 -0.014 0.000 2.123 210 Q HA -0.183 4.593 4.340 0.726 0.000 0.199 210 Q C 1.972 177.990 176.000 0.031 0.000 0.966 210 Q CA 1.409 57.289 55.803 0.129 0.000 0.845 210 Q CB 0.133 28.903 28.738 0.053 0.000 0.907 210 Q HN 0.424 nan 8.270 nan 0.000 0.439 211 E N 0.568 120.735 120.200 -0.054 0.000 2.204 211 E HA -0.090 4.696 4.350 0.726 0.000 0.194 211 E C 1.366 177.907 176.600 -0.098 0.000 0.989 211 E CA 0.841 57.198 56.400 -0.071 0.000 0.824 211 E CB 0.110 29.757 29.700 -0.088 0.000 0.756 211 E HN 0.261 nan 8.360 nan 0.000 0.477 212 K N 0.256 120.568 120.400 -0.147 0.000 2.365 212 K HA 0.061 4.816 4.320 0.726 0.000 0.199 212 K C 0.822 177.353 176.600 -0.116 0.000 1.045 212 K CA 0.086 56.229 56.287 -0.241 0.000 0.962 212 K CB 0.067 32.211 32.500 -0.594 0.000 0.759 212 K HN -0.064 nan 8.250 nan 0.000 0.469 213 S N 1.237 116.933 115.700 -0.005 0.000 2.552 213 S HA -0.014 4.892 4.470 0.726 0.000 0.289 213 S C 1.448 175.936 174.600 -0.187 0.000 1.304 213 S CA -0.516 57.682 58.200 -0.004 0.000 1.063 213 S CB 0.371 63.588 63.200 0.028 0.000 0.848 213 S HN 0.096 nan 8.310 nan 0.000 0.499 214 L N 3.874 124.868 121.223 -0.382 0.000 2.079 214 L HA -0.029 4.746 4.340 0.726 0.000 0.210 214 L C -0.135 176.225 176.870 -0.850 0.000 1.081 214 L CA 1.761 56.157 54.840 -0.740 0.000 0.752 214 L CB -0.962 40.358 42.059 -1.232 0.000 0.896 214 L HN 0.691 nan 8.230 nan 0.000 0.433 215 Y N -0.342 119.761 120.300 -0.329 0.000 2.391 215 Y HA 0.364 5.351 4.550 0.728 0.000 0.341 215 Y C 0.492 176.317 175.900 -0.125 0.000 0.965 215 Y CA -1.638 56.276 58.100 -0.311 0.000 1.067 215 Y CB 0.922 38.985 38.460 -0.662 0.000 1.199 215 Y HN -0.102 nan 8.280 nan 0.000 0.450 216 K N 1.517 121.999 120.400 0.137 0.000 2.219 216 K HA 0.589 5.344 4.320 0.726 0.000 0.258 216 K C -0.447 176.277 176.600 0.207 0.000 1.008 216 K CA -0.260 56.108 56.287 0.135 0.000 0.928 216 K CB 0.782 33.336 32.500 0.089 0.000 0.983 216 K HN 0.619 nan 8.250 nan 0.000 0.484 217 T N 0.722 115.386 114.554 0.183 0.000 2.894 217 T HA 0.066 4.852 4.350 0.726 0.000 0.309 217 T C -0.648 174.116 174.700 0.107 0.000 1.208 217 T CA -0.772 61.443 62.100 0.192 0.000 1.016 217 T CB 1.281 70.320 68.868 0.285 0.000 1.192 217 T HN 0.734 nan 8.240 nan 0.000 0.491 218 D N 0.090 120.534 120.400 0.074 0.000 2.325 218 D HA 0.075 5.151 4.640 0.726 0.000 0.225 218 D C 0.414 176.722 176.300 0.013 0.000 1.096 218 D CA -0.114 53.906 54.000 0.033 0.000 0.844 218 D CB -0.276 40.536 40.800 0.020 0.000 0.925 218 D HN 0.297 nan 8.370 nan 0.000 0.513 219 T N 0.914 115.487 114.554 0.030 0.000 2.853 219 T HA 0.207 4.993 4.350 0.726 0.000 0.298 219 T C 0.335 174.983 174.700 -0.086 0.000 0.978 219 T CA 0.099 62.195 62.100 -0.006 0.000 1.152 219 T CB 0.900 69.802 68.868 0.058 0.000 0.914 219 T HN 0.296 nan 8.240 nan 0.000 0.539 220 T N 1.752 116.240 114.554 -0.109 0.000 2.875 220 T HA 0.582 5.367 4.350 0.726 0.000 0.284 220 T C -0.641 173.914 174.700 -0.243 0.000 0.995 220 T CA -0.727 61.276 62.100 -0.161 0.000 1.060 220 T CB 1.204 70.009 68.868 -0.106 0.000 0.967 220 T HN 0.409 nan 8.240 nan 0.000 0.476 221 V N 5.344 125.056 119.914 -0.336 0.000 2.569 221 V HA 0.751 5.306 4.120 0.726 0.000 0.301 221 V C -0.168 175.734 176.094 -0.321 0.000 1.044 221 V CA 0.139 62.197 62.300 -0.405 0.000 0.874 221 V CB 1.815 33.153 31.823 -0.809 0.000 1.002 221 V HN 1.385 nan 8.190 nan 0.000 0.424 222 T N 3.277 117.694 114.554 -0.228 0.000 2.831 222 T HA 0.710 5.495 4.350 0.726 0.000 0.287 222 T C 1.146 175.755 174.700 -0.150 0.000 1.070 222 T CA -0.038 61.950 62.100 -0.187 0.000 1.010 222 T CB 1.760 70.562 68.868 -0.109 0.000 1.264 222 T HN 1.134 nan 8.240 nan 0.000 0.532 223 A N -0.104 122.665 122.820 -0.085 0.000 2.125 223 A HA 0.225 4.981 4.320 0.726 0.000 0.219 223 A C 2.217 179.906 177.584 0.176 0.000 1.156 223 A CA 1.649 53.753 52.037 0.113 0.000 0.671 223 A CB -1.532 17.541 19.000 0.122 0.000 0.794 223 A HN 1.147 nan 8.150 nan 0.000 0.459 224 G N -0.704 108.138 108.800 0.070 0.000 2.534 224 G HA2 0.028 4.424 3.960 0.726 0.000 0.217 224 G HA3 0.028 4.424 3.960 0.726 0.000 0.217 224 G C 0.168 175.110 174.900 0.071 0.000 1.128 224 G CA 0.358 45.492 45.100 0.058 0.000 0.784 224 G HN 0.452 nan 8.290 nan 0.000 0.542 225 D N 0.126 120.579 120.400 0.088 0.000 2.294 225 D HA 0.387 5.462 4.640 0.726 0.000 0.250 225 D C 0.212 176.609 176.300 0.162 0.000 1.058 225 D CA 0.040 54.088 54.000 0.080 0.000 0.950 225 D CB 1.114 41.915 40.800 0.002 0.000 1.158 225 D HN 0.213 nan 8.370 nan 0.000 0.453 226 Q N 0.235 120.098 119.800 0.104 0.000 2.348 226 Q HA 0.701 5.476 4.340 0.726 0.000 0.271 226 Q C -0.183 175.888 176.000 0.118 0.000 1.067 226 Q CA -0.854 55.015 55.803 0.110 0.000 0.839 226 Q CB 2.796 31.544 28.738 0.017 0.000 1.354 226 Q HN 0.508 nan 8.270 nan 0.000 0.447 227 I N -2.757 117.908 120.570 0.158 0.000 3.145 227 I HA 0.809 5.414 4.170 0.726 0.000 0.313 227 I C -1.127 175.023 176.117 0.056 0.000 1.122 227 I CA -1.286 60.116 61.300 0.170 0.000 0.987 227 I CB 2.032 40.236 38.000 0.340 0.000 1.236 227 I HN 0.317 nan 8.210 nan 0.000 0.453 228 V N 1.385 121.295 119.914 -0.007 0.000 2.656 228 V HA 0.520 5.076 4.120 0.726 0.000 0.307 228 V C -0.295 175.741 176.094 -0.097 0.000 1.051 228 V CA -0.271 61.942 62.300 -0.145 0.000 0.893 228 V CB 2.085 33.698 31.823 -0.351 0.000 0.999 228 V HN 0.896 nan 8.190 nan 0.000 0.426 229 T N 5.908 120.385 114.554 -0.128 0.000 2.807 229 T HA 0.668 5.454 4.350 0.726 0.000 0.279 229 T C -0.559 173.931 174.700 -0.350 0.000 0.993 229 T CA -0.328 61.647 62.100 -0.209 0.000 0.970 229 T CB 0.951 69.788 68.868 -0.052 0.000 0.950 229 T HN 0.374 nan 8.240 nan 0.000 0.441 230 L N 2.565 123.514 121.223 -0.456 0.000 2.296 230 L HA 0.734 5.510 4.340 0.726 0.000 0.286 230 L C 0.232 176.820 176.870 -0.470 0.000 1.023 230 L CA -0.698 53.847 54.840 -0.491 0.000 0.812 230 L CB 1.687 43.294 42.059 -0.752 0.000 1.223 230 L HN 0.541 nan 8.230 nan 0.000 0.421 231 S N 1.387 116.899 115.700 -0.314 0.000 2.538 231 S HA 0.556 5.461 4.470 0.726 0.000 0.288 231 S C -0.354 174.264 174.600 0.031 0.000 1.108 231 S CA -0.328 57.746 58.200 -0.208 0.000 0.971 231 S CB 1.938 64.990 63.200 -0.248 0.000 1.041 231 S HN 0.611 nan 8.310 nan 0.000 0.483 235 Y N 0.081 120.449 120.300 0.113 0.000 2.563 235 Y HA 0.436 5.420 4.550 0.723 0.000 0.250 235 Y C 1.731 177.671 175.900 0.067 0.000 1.126 235 Y CA 0.222 58.378 58.100 0.092 0.000 1.231 235 Y CB 0.800 39.313 38.460 0.089 0.000 1.288 235 Y HN 0.427 nan 8.280 nan 0.000 0.537 236 A N 0.783 123.684 122.820 0.136 0.000 1.865 236 A HA -0.127 4.629 4.320 0.726 0.000 0.217 236 A C 1.260 178.896 177.584 0.087 0.000 1.191 236 A CA 0.632 52.730 52.037 0.101 0.000 0.623 236 A CB -0.899 18.143 19.000 0.070 0.000 0.826 236 A HN 0.402 nan 8.150 nan 0.000 0.444 243 R N 0.980 121.499 120.500 0.032 0.000 2.628 243 R HA 0.712 5.487 4.340 0.726 0.000 0.288 243 R C -1.605 174.682 176.300 -0.023 0.000 0.980 243 R CA -0.860 55.245 56.100 0.009 0.000 0.891 243 R CB 1.985 32.307 30.300 0.036 0.000 1.188 243 R HN 0.564 nan 8.270 nan 0.000 0.450 244 L N 4.655 125.836 121.223 -0.070 0.000 2.295 244 L HA 0.542 5.318 4.340 0.726 0.000 0.285 244 L C -1.438 175.276 176.870 -0.260 0.000 1.035 244 L CA -0.386 54.368 54.840 -0.143 0.000 0.806 244 L CB 1.908 43.893 42.059 -0.123 0.000 1.214 244 L HN 0.416 nan 8.230 nan 0.000 0.426 245 V N 5.398 125.045 119.914 -0.446 0.000 2.588 245 V HA 0.622 5.178 4.120 0.726 0.000 0.304 245 V C -0.617 174.995 176.094 -0.803 0.000 1.042 245 V CA -0.703 61.184 62.300 -0.687 0.000 0.877 245 V CB 1.902 33.194 31.823 -0.885 0.000 0.996 245 V HN 0.528 nan 8.190 nan 0.000 0.425 246 V N 4.035 123.503 119.914 -0.743 0.000 2.656 246 V HA 0.571 5.127 4.120 0.726 0.000 0.307 246 V C -0.829 174.818 176.094 -0.745 0.000 1.051 246 V CA -0.608 61.328 62.300 -0.607 0.000 0.893 246 V CB 2.015 33.594 31.823 -0.407 0.000 0.999 246 V HN 0.872 nan 8.190 nan 0.000 0.426 247 H N 2.746 121.523 119.070 -0.487 0.000 2.495 247 H HA 0.828 5.815 4.556 0.719 0.000 0.348 247 H C -0.227 174.676 175.328 -0.708 0.000 1.113 247 H CA -0.388 55.306 56.048 -0.590 0.000 1.195 247 H CB 2.338 31.638 29.762 -0.771 0.000 1.521 247 H HN 0.795 nan 8.280 nan 0.000 0.509 248 A N 2.677 125.368 122.820 -0.214 0.000 2.435 248 A HA 0.395 5.150 4.320 0.726 0.000 0.304 248 A C -0.405 177.332 177.584 0.254 0.000 1.064 248 A CA -0.896 51.134 52.037 -0.011 0.000 0.727 248 A CB 1.924 20.886 19.000 -0.063 0.000 1.284 248 A HN 0.645 nan 8.150 nan 0.000 0.415 249 K N 1.502 122.117 120.400 0.358 0.000 2.249 249 K HA 0.425 5.181 4.320 0.726 0.000 0.280 249 K C -0.938 175.728 176.600 0.111 0.000 1.033 249 K CA -0.470 55.951 56.287 0.223 0.000 0.946 249 K CB 0.590 33.169 32.500 0.133 0.000 1.005 249 K HN 0.610 nan 8.250 nan 0.000 0.469 250 L N 5.117 126.381 121.223 0.067 0.000 2.360 250 L HA 0.213 4.989 4.340 0.726 0.000 0.276 250 L C -1.258 175.667 176.870 0.091 0.000 1.121 250 L CA 0.039 54.898 54.840 0.031 0.000 0.845 250 L CB 1.195 43.188 42.059 -0.110 0.000 1.143 250 L HN 0.337 nan 8.230 nan 0.000 0.452 251 V N 5.324 125.342 119.914 0.173 0.000 2.525 251 V HA 0.368 4.923 4.120 0.726 0.000 0.299 251 V C -0.032 176.235 176.094 0.290 0.000 1.034 251 V CA -1.107 61.302 62.300 0.183 0.000 0.863 251 V CB 1.497 33.393 31.823 0.123 0.000 0.999 251 V HN 0.638 nan 8.190 nan 0.000 0.423 252 K N 3.757 124.322 120.400 0.276 0.000 2.355 252 K HA 0.418 5.173 4.320 0.726 0.000 0.270 252 K C 0.187 176.867 176.600 0.133 0.000 1.003 252 K CA -0.286 56.150 56.287 0.249 0.000 0.957 252 K CB 0.987 33.601 32.500 0.189 0.000 0.939 252 K HN 0.595 nan 8.250 nan 0.000 0.482 253 R N 0.000 120.542 120.500 0.070 0.000 2.786 253 R HA 0.000 4.776 4.340 0.726 0.000 0.208 253 R CA 0.000 56.129 56.100 0.048 0.000 0.921 253 R CB 0.000 30.321 30.300 0.035 0.000 0.687 253 R HN 0.000 nan 8.270 nan 0.000 0.535