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 2xpj_1_B DATA FIRST_RESID 4 DATA SEQUENCE SEVVKVKQAS IPAPGSILSQ XXXXXSPAIV LPFQFEATTF GTAETAAQVS DATA SEQUENCE LQTADPITKL TAPYRHAQIV ECKAILTPTD LAVSNPLTVY LAWVPANSPA DATA SEQUENCE TPTQILRVYG GQSFVLGGAI SAAKTIEVPL NLDSVNRMLK DSVTYTDTPK DATA SEQUENCE LLAYSRAPTN PSKIPTASIQ ISGRIRLSKP MLIAN 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.594 174.600 -0.011 0.000 1.055 4 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 4 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 5 E N -0.629 119.563 120.200 -0.014 0.000 6.068 5 E HA 0.062 4.412 4.350 0.000 0.000 0.553 5 E C -2.058 174.529 176.600 -0.021 0.000 1.444 5 E CA -0.698 55.693 56.400 -0.015 0.000 3.047 5 E CB -0.932 28.761 29.700 -0.012 0.000 0.783 5 E HN 0.979 nan 8.360 nan 0.000 0.262 6 V N 0.175 120.075 119.914 -0.022 0.000 3.001 6 V HA 0.859 4.979 4.120 0.000 0.000 0.314 6 V C -1.347 174.731 176.094 -0.025 0.000 1.099 6 V CA 0.008 62.289 62.300 -0.030 0.000 0.989 6 V CB 1.833 33.636 31.823 -0.034 0.000 1.040 6 V HN 0.835 nan 8.190 nan 0.000 0.434 7 V N 5.196 125.090 119.914 -0.033 0.000 2.623 7 V HA 0.646 4.766 4.120 0.000 0.000 0.304 7 V C -0.762 175.319 176.094 -0.022 0.000 1.054 7 V CA -0.762 61.526 62.300 -0.020 0.000 0.882 7 V CB 2.183 34.001 31.823 -0.007 0.000 1.002 7 V HN 1.026 nan 8.190 nan 0.000 0.424 8 K N 4.558 124.956 120.400 -0.004 0.000 2.297 8 K HA 0.615 4.935 4.320 0.000 0.000 0.286 8 K C -0.823 175.797 176.600 0.034 0.000 1.053 8 K CA -0.085 56.207 56.287 0.008 0.000 0.940 8 K CB 1.538 34.045 32.500 0.012 0.000 1.019 8 K HN 0.486 nan 8.250 nan 0.000 0.475 9 V N 4.011 123.958 119.914 0.055 0.000 2.327 9 V HA 0.212 4.332 4.120 0.000 0.000 0.272 9 V C -0.142 176.028 176.094 0.127 0.000 1.019 9 V CA -1.056 61.311 62.300 0.113 0.000 0.814 9 V CB 0.688 32.641 31.823 0.217 0.000 1.040 9 V HN 0.644 nan 8.190 nan 0.000 0.440 10 K N 2.506 122.961 120.400 0.091 0.000 2.469 10 K HA 0.136 4.456 4.320 0.000 0.000 0.274 10 K C 0.167 176.823 176.600 0.093 0.000 0.983 10 K CA 0.070 56.410 56.287 0.088 0.000 0.974 10 K CB 0.893 33.428 32.500 0.057 0.000 0.913 10 K HN 0.636 nan 8.250 nan 0.000 0.493 11 Q N 1.780 121.646 119.800 0.111 0.000 2.303 11 Q HA 0.232 4.572 4.340 0.000 0.000 0.257 11 Q C -0.993 175.030 176.000 0.039 0.000 0.941 11 Q CA -0.568 55.289 55.803 0.090 0.000 0.931 11 Q CB 1.396 30.239 28.738 0.175 0.000 1.215 11 Q HN 0.708 nan 8.270 nan 0.000 0.437 12 A N 3.524 126.307 122.820 -0.063 0.000 2.573 12 A HA 0.182 4.502 4.320 0.000 0.000 0.250 12 A C -0.435 177.188 177.584 0.066 0.000 1.049 12 A CA 0.547 52.523 52.037 -0.102 0.000 0.767 12 A CB 0.138 18.859 19.000 -0.465 0.000 0.965 12 A HN 0.687 nan 8.150 nan 0.000 0.514 13 S N 0.403 116.229 115.700 0.210 0.000 2.632 13 S HA 0.756 5.226 4.470 0.000 0.000 0.289 13 S C -0.669 174.069 174.600 0.229 0.000 1.115 13 S CA -0.403 57.949 58.200 0.252 0.000 0.889 13 S CB 1.449 64.729 63.200 0.134 0.000 1.116 13 S HN 1.030 nan 8.310 nan 0.000 0.486 14 I N -0.461 120.192 120.570 0.138 0.000 2.647 14 I HA 0.589 4.759 4.170 0.000 0.000 0.295 14 I C -2.711 173.418 176.117 0.019 0.000 1.078 14 I CA -2.463 58.860 61.300 0.039 0.000 1.048 14 I CB 0.679 38.637 38.000 -0.070 0.000 1.239 14 I HN 0.303 nan 8.210 nan 0.000 0.421 15 P HA 0.250 nan 4.420 nan 0.000 0.260 15 P C -0.255 177.040 177.300 -0.008 0.000 1.172 15 P CA 0.114 63.213 63.100 -0.002 0.000 0.760 15 P CB 0.781 32.478 31.700 -0.006 0.000 0.773 16 A N 4.373 127.188 122.820 -0.007 0.000 2.883 16 A HA 0.309 4.629 4.320 0.000 0.000 0.238 16 A C -2.631 174.944 177.584 -0.015 0.000 1.307 16 A CA -0.760 51.271 52.037 -0.009 0.000 1.267 16 A CB 0.013 19.012 19.000 -0.002 0.000 1.294 16 A HN 0.391 nan 8.150 nan 0.000 0.834 17 P HA 0.408 nan 4.420 nan 0.000 0.272 17 P C 0.616 177.885 177.300 -0.052 0.000 1.240 17 P CA 0.355 63.429 63.100 -0.042 0.000 0.791 17 P CB 0.940 32.614 31.700 -0.043 0.000 0.978 18 G N 0.378 109.126 108.800 -0.087 0.000 2.448 18 G HA2 0.362 4.322 3.960 0.000 0.000 0.285 18 G HA3 0.362 4.322 3.960 0.000 0.000 0.285 18 G C -0.293 174.532 174.900 -0.125 0.000 1.176 18 G CA -0.385 44.646 45.100 -0.116 0.000 0.852 18 G HN 0.459 nan 8.290 nan 0.000 0.530 19 S N -0.484 115.164 115.700 -0.086 0.000 2.592 19 S HA 0.573 5.043 4.470 0.000 0.000 0.271 19 S C 0.356 174.904 174.600 -0.086 0.000 1.326 19 S CA -0.251 57.927 58.200 -0.037 0.000 1.024 19 S CB 0.780 64.004 63.200 0.040 0.000 0.921 19 S HN 0.660 nan 8.310 nan 0.000 0.527 20 I N -1.615 118.949 120.570 -0.010 0.000 3.264 20 I HA 0.553 4.723 4.170 0.000 0.000 0.315 20 I C -1.115 175.089 176.117 0.145 0.000 1.154 20 I CA -1.420 59.900 61.300 0.033 0.000 0.962 20 I CB 1.152 39.121 38.000 -0.051 0.000 1.265 20 I HN 0.351 nan 8.210 nan 0.000 0.463 21 L N 2.106 123.454 121.223 0.209 0.000 2.380 21 L HA 0.213 4.553 4.340 0.000 0.000 0.273 21 L C 1.506 178.442 176.870 0.111 0.000 1.138 21 L CA 0.031 54.969 54.840 0.163 0.000 0.832 21 L CB 1.530 43.703 42.059 0.190 0.000 1.124 21 L HN 0.870 nan 8.230 nan 0.000 0.454 22 S N 2.146 117.895 115.700 0.081 0.000 2.422 22 S HA -0.328 4.142 4.470 0.000 0.000 0.248 22 S C 0.549 175.180 174.600 0.052 0.000 1.069 22 S CA 1.690 59.923 58.200 0.055 0.000 1.214 22 S CB -0.502 62.724 63.200 0.043 0.000 1.122 22 S HN 0.890 nan 8.310 nan 0.000 0.432 30 P HA 0.676 nan 4.420 nan 0.000 0.271 30 P C -0.703 176.593 177.300 -0.007 0.000 1.216 30 P CA -0.206 62.892 63.100 -0.003 0.000 0.776 30 P CB 0.810 32.515 31.700 0.009 0.000 0.881 31 A N 2.044 124.855 122.820 -0.015 0.000 2.515 31 A HA 0.713 5.033 4.320 0.000 0.000 0.296 31 A C -1.243 176.317 177.584 -0.040 0.000 1.094 31 A CA -0.660 51.355 52.037 -0.036 0.000 0.718 31 A CB 1.488 20.466 19.000 -0.037 0.000 1.307 31 A HN 0.550 nan 8.150 nan 0.000 0.408 32 I N 0.673 121.196 120.570 -0.078 0.000 2.647 32 I HA 0.650 4.820 4.170 0.000 0.000 0.295 32 I C -1.285 174.784 176.117 -0.079 0.000 1.078 32 I CA -0.724 60.538 61.300 -0.063 0.000 1.048 32 I CB 2.272 40.239 38.000 -0.056 0.000 1.239 32 I HN 0.371 nan 8.210 nan 0.000 0.421 33 V N 7.671 127.563 119.914 -0.037 0.000 2.384 33 V HA 0.507 4.627 4.120 0.000 0.000 0.287 33 V C -0.209 175.890 176.094 0.008 0.000 1.020 33 V CA -0.580 61.709 62.300 -0.018 0.000 0.850 33 V CB 1.237 33.059 31.823 -0.003 0.000 0.987 33 V HN 0.527 nan 8.190 nan 0.000 0.436 34 L N 6.731 127.973 121.223 0.030 0.000 2.334 34 L HA 0.663 5.003 4.340 0.000 0.000 0.273 34 L C -2.613 174.342 176.870 0.142 0.000 1.013 34 L CA -1.881 53.002 54.840 0.073 0.000 0.816 34 L CB 2.542 44.646 42.059 0.073 0.000 1.278 34 L HN 0.409 nan 8.230 nan 0.000 0.431 35 P HA 0.560 nan 4.420 nan 0.000 0.283 35 P C -1.416 176.028 177.300 0.238 0.000 1.271 35 P CA -0.482 62.686 63.100 0.113 0.000 0.841 35 P CB 1.182 32.899 31.700 0.028 0.000 1.122 36 F N -2.039 117.955 119.950 0.074 0.000 2.693 36 F HA 0.696 5.223 4.527 0.000 0.000 0.309 36 F C -1.566 174.312 175.800 0.130 0.000 1.129 36 F CA -0.921 57.150 58.000 0.117 0.000 0.948 36 F CB 1.847 40.941 39.000 0.156 0.000 1.315 36 F HN 0.273 nan 8.300 nan 0.000 0.447 37 Q N 3.373 123.347 119.800 0.290 0.000 2.605 37 Q HA 0.358 4.698 4.340 0.000 0.000 0.228 37 Q C -2.155 173.988 176.000 0.238 0.000 0.805 37 Q CA -0.464 55.408 55.803 0.115 0.000 0.894 37 Q CB 1.597 30.315 28.738 -0.033 0.000 1.469 37 Q HN 0.785 nan 8.270 nan 0.000 0.445 38 F N 0.546 120.609 119.950 0.188 0.000 2.613 38 F HA 0.760 5.287 4.527 0.000 0.000 0.342 38 F C -0.286 175.564 175.800 0.084 0.000 1.066 38 F CA -1.132 56.943 58.000 0.125 0.000 1.002 38 F CB 0.840 39.921 39.000 0.135 0.000 1.319 38 F HN 0.300 nan 8.300 nan 0.000 0.495 39 E N 0.725 120.972 120.200 0.079 0.000 2.151 39 E HA 0.619 4.969 4.350 0.000 0.000 0.275 39 E C -0.050 176.560 176.600 0.017 0.000 0.936 39 E CA -0.844 55.509 56.400 -0.077 0.000 0.777 39 E CB 1.899 31.583 29.700 -0.027 0.000 1.108 39 E HN 0.838 nan 8.360 nan 0.000 0.401 40 A N 3.693 126.436 122.820 -0.129 0.000 1.872 40 A HA 0.019 4.339 4.320 0.000 0.000 0.214 40 A C 1.217 178.779 177.584 -0.036 0.000 1.187 40 A CA 1.666 53.708 52.037 0.008 0.000 0.614 40 A CB -0.025 18.930 19.000 -0.074 0.000 0.826 40 A HN 0.676 nan 8.150 nan 0.000 0.442 41 T N -3.206 111.256 114.554 -0.155 0.000 2.749 41 T HA 0.488 4.838 4.350 0.000 0.000 0.310 41 T C -1.108 173.339 174.700 -0.421 0.000 1.496 41 T CA 0.306 62.238 62.100 -0.280 0.000 1.006 41 T CB 1.526 70.170 68.868 -0.374 0.000 1.457 41 T HN 0.506 nan 8.240 nan 0.000 0.497 42 T N 1.377 115.629 114.554 -0.504 0.000 2.893 42 T HA 0.799 5.149 4.350 0.000 0.000 0.291 42 T C -1.530 172.792 174.700 -0.631 0.000 1.028 42 T CA -0.499 61.330 62.100 -0.451 0.000 0.995 42 T CB 0.604 69.353 68.868 -0.198 0.000 1.051 42 T HN 0.393 nan 8.240 nan 0.000 0.470 43 F N 1.159 121.071 119.950 -0.063 0.000 2.598 43 F HA 0.748 5.275 4.527 0.000 0.000 0.327 43 F C 1.524 177.284 175.800 -0.067 0.000 1.057 43 F CA 0.189 58.141 58.000 -0.081 0.000 0.957 43 F CB 2.192 41.133 39.000 -0.097 0.000 1.278 43 F HN 0.894 nan 8.300 nan 0.000 0.484 44 G N -0.053 108.830 108.800 0.139 0.000 2.491 44 G HA2 -0.319 3.641 3.960 0.000 0.000 0.203 44 G HA3 -0.319 3.641 3.960 0.000 0.000 0.203 44 G C 1.072 175.983 174.900 0.018 0.000 1.052 44 G CA 0.261 45.394 45.100 0.055 0.000 0.675 44 G HN 0.826 nan 8.290 nan 0.000 0.504 45 T N -1.140 113.418 114.554 0.006 0.000 2.896 45 T HA 0.623 4.973 4.350 0.000 0.000 0.263 45 T C 1.057 175.753 174.700 -0.008 0.000 1.050 45 T CA 2.090 64.187 62.100 -0.006 0.000 1.140 45 T CB 0.214 69.073 68.868 -0.015 0.000 0.877 45 T HN 2.103 nan 8.240 nan 0.000 0.457 46 A N 0.559 123.373 122.820 -0.011 0.000 2.566 46 A HA 0.551 4.871 4.320 0.000 0.000 0.290 46 A C -0.945 176.624 177.584 -0.024 0.000 1.071 46 A CA -0.860 51.168 52.037 -0.014 0.000 0.658 46 A CB 0.575 19.568 19.000 -0.012 0.000 1.285 46 A HN 0.334 nan 8.150 nan 0.000 0.427 47 E N 1.030 121.211 120.200 -0.031 0.000 2.606 47 E HA 0.259 4.609 4.350 0.000 0.000 0.248 47 E C 0.005 176.569 176.600 -0.061 0.000 1.005 47 E CA 0.896 57.254 56.400 -0.070 0.000 0.946 47 E CB 0.105 29.794 29.700 -0.018 0.000 0.928 47 E HN 0.691 nan 8.360 nan 0.000 0.494 48 T N 1.603 116.096 114.554 -0.102 0.000 2.807 48 T HA 0.690 5.040 4.350 0.000 0.000 0.279 48 T C -0.480 174.199 174.700 -0.036 0.000 0.993 48 T CA -0.790 61.276 62.100 -0.057 0.000 0.970 48 T CB 1.828 70.635 68.868 -0.101 0.000 0.950 48 T HN 0.441 nan 8.240 nan 0.000 0.441 49 A N 2.140 125.013 122.820 0.089 0.000 2.545 49 A HA 0.819 5.139 4.320 0.000 0.000 0.300 49 A C 0.072 177.733 177.584 0.129 0.000 1.252 49 A CA -0.796 51.385 52.037 0.241 0.000 0.753 49 A CB 0.271 19.517 19.000 0.409 0.000 1.144 49 A HN 1.392 nan 8.150 nan 0.000 0.457 50 A N 1.928 124.803 122.820 0.092 0.000 2.306 50 A HA 0.775 5.095 4.320 0.000 0.000 0.330 50 A C -0.135 177.486 177.584 0.063 0.000 1.146 50 A CA -0.494 51.570 52.037 0.046 0.000 0.827 50 A CB 0.791 19.782 19.000 -0.014 0.000 1.178 50 A HN 0.738 nan 8.150 nan 0.000 0.490 51 Q N 1.193 121.026 119.800 0.056 0.000 2.771 51 Q HA 0.368 4.708 4.340 0.000 0.000 0.247 51 Q C -1.402 174.641 176.000 0.073 0.000 0.986 51 Q CA -0.348 55.494 55.803 0.065 0.000 0.713 51 Q CB 1.775 30.553 28.738 0.066 0.000 1.241 51 Q HN 0.513 nan 8.270 nan 0.000 0.488 52 V N 1.354 121.317 119.914 0.082 0.000 2.455 52 V HA 0.199 4.319 4.120 0.000 0.000 0.273 52 V C 0.278 176.473 176.094 0.168 0.000 1.045 52 V CA -0.125 62.253 62.300 0.131 0.000 0.976 52 V CB 1.450 33.376 31.823 0.172 0.000 0.993 52 V HN 0.514 nan 8.190 nan 0.000 0.475 53 S N 4.995 120.782 115.700 0.146 0.000 2.532 53 S HA 0.426 4.896 4.470 0.000 0.000 0.318 53 S C 1.072 175.755 174.600 0.139 0.000 1.083 53 S CA -0.698 57.590 58.200 0.148 0.000 1.131 53 S CB 0.330 63.587 63.200 0.096 0.000 0.973 53 S HN 0.648 nan 8.310 nan 0.000 0.468 54 L N 3.727 125.075 121.223 0.208 0.000 2.103 54 L HA -0.259 4.081 4.340 0.000 0.000 0.215 54 L C 2.795 179.685 176.870 0.033 0.000 1.080 54 L CA 1.806 56.742 54.840 0.160 0.000 0.764 54 L CB -0.420 41.758 42.059 0.198 0.000 0.890 54 L HN 0.717 nan 8.230 nan 0.000 0.435 55 Q N -0.079 119.748 119.800 0.044 0.000 2.096 55 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 55 Q C 1.775 177.763 176.000 -0.020 0.000 0.982 55 Q CA 2.337 58.147 55.803 0.012 0.000 0.850 55 Q CB 0.065 28.825 28.738 0.037 0.000 0.901 55 Q HN 0.642 nan 8.270 nan 0.000 0.422 56 T N -3.251 111.294 114.554 -0.016 0.000 3.044 56 T HA 0.522 4.872 4.350 0.000 0.000 0.260 56 T C 0.280 174.935 174.700 -0.074 0.000 1.019 56 T CA 0.086 62.163 62.100 -0.038 0.000 0.921 56 T CB 0.572 69.431 68.868 -0.014 0.000 1.053 56 T HN 0.322 nan 8.240 nan 0.000 0.533 57 A N 2.122 124.878 122.820 -0.107 0.000 2.548 57 A HA 0.219 4.539 4.320 0.000 0.000 0.247 57 A C 1.247 178.665 177.584 -0.277 0.000 1.067 57 A CA -0.188 51.728 52.037 -0.201 0.000 0.757 57 A CB -0.071 18.733 19.000 -0.326 0.000 0.996 57 A HN 0.348 nan 8.150 nan 0.000 0.504 58 D N 4.127 124.399 120.400 -0.214 0.000 2.205 58 D HA -0.186 4.454 4.640 0.000 0.000 0.190 58 D C -0.483 175.671 176.300 -0.244 0.000 1.002 58 D CA 2.377 56.269 54.000 -0.181 0.000 0.848 58 D CB -1.484 39.247 40.800 -0.115 0.000 0.975 58 D HN 0.504 nan 8.370 nan 0.000 0.449 59 P HA -0.188 nan 4.420 nan 0.000 0.219 59 P C 2.035 179.145 177.300 -0.317 0.000 1.158 59 P CA 1.274 64.201 63.100 -0.289 0.000 0.895 59 P CB -0.156 31.342 31.700 -0.337 0.000 0.792 60 I N -0.492 119.770 120.570 -0.513 0.000 2.179 60 I HA -0.190 3.980 4.170 0.000 0.000 0.242 60 I C 2.190 178.151 176.117 -0.260 0.000 1.088 60 I CA 1.981 63.007 61.300 -0.457 0.000 1.357 60 I CB -0.952 36.742 38.000 -0.509 0.000 1.051 60 I HN 0.022 nan 8.210 nan 0.000 0.409 61 T N 0.245 114.678 114.554 -0.201 0.000 2.995 61 T HA -0.117 4.233 4.350 0.000 0.000 0.269 61 T C 1.798 176.456 174.700 -0.070 0.000 1.091 61 T CA 0.718 62.751 62.100 -0.111 0.000 1.128 61 T CB -0.121 68.692 68.868 -0.092 0.000 0.891 61 T HN 0.280 nan 8.240 nan 0.000 0.492 62 K N 0.488 120.839 120.400 -0.081 0.000 2.211 62 K HA -0.042 4.278 4.320 0.000 0.000 0.204 62 K C 1.635 178.232 176.600 -0.005 0.000 1.047 62 K CA 0.945 57.208 56.287 -0.040 0.000 0.935 62 K CB -0.172 32.306 32.500 -0.037 0.000 0.728 62 K HN 0.265 nan 8.250 nan 0.000 0.452 63 L N -0.356 120.864 121.223 -0.006 0.000 2.249 63 L HA -0.026 4.314 4.340 0.000 0.000 0.207 63 L C 2.277 179.235 176.870 0.147 0.000 1.090 63 L CA 1.374 56.253 54.840 0.064 0.000 0.802 63 L CB -0.550 41.520 42.059 0.019 0.000 0.947 63 L HN -0.004 nan 8.230 nan 0.000 0.453 64 T N -0.512 114.083 114.554 0.068 0.000 2.737 64 T HA -0.126 4.224 4.350 0.000 0.000 0.265 64 T C 2.044 176.828 174.700 0.140 0.000 1.038 64 T CA 1.223 63.395 62.100 0.120 0.000 1.144 64 T CB -0.226 68.650 68.868 0.014 0.000 0.866 64 T HN 0.361 nan 8.240 nan 0.000 0.434 65 A N 2.481 125.323 122.820 0.037 0.000 1.920 65 A HA -0.210 4.110 4.320 0.000 0.000 0.229 65 A C 0.164 177.699 177.584 -0.081 0.000 1.516 65 A CA 2.441 54.467 52.037 -0.018 0.000 0.714 65 A CB -1.962 17.017 19.000 -0.035 0.000 0.845 65 A HN 0.500 nan 8.150 nan 0.000 0.493 66 P HA 0.061 nan 4.420 nan 0.000 0.242 66 P C -0.520 176.335 177.300 -0.741 0.000 1.197 66 P CA 0.750 63.551 63.100 -0.499 0.000 0.765 66 P CB -0.216 31.093 31.700 -0.652 0.000 0.936 67 Y N -1.532 118.776 120.300 0.012 0.000 2.633 67 Y HA 0.476 5.026 4.550 0.000 0.000 0.339 67 Y C 1.888 177.814 175.900 0.044 0.000 1.045 67 Y CA -1.052 57.067 58.100 0.031 0.000 1.098 67 Y CB 1.188 39.671 38.460 0.039 0.000 1.296 67 Y HN -0.435 nan 8.280 nan 0.000 0.494 68 R N -0.708 119.952 120.500 0.266 0.000 2.225 68 R HA 0.147 4.487 4.340 0.000 0.000 0.194 68 R C -0.670 175.784 176.300 0.256 0.000 0.957 68 R CA 0.306 56.542 56.100 0.226 0.000 1.042 68 R CB 0.298 30.749 30.300 0.253 0.000 1.004 68 R HN 0.605 nan 8.270 nan 0.000 0.509 69 H N -0.542 118.591 119.070 0.105 0.000 2.589 69 H HA 0.576 5.132 4.556 0.000 0.000 0.351 69 H C -1.176 174.171 175.328 0.032 0.000 1.074 69 H CA -0.721 55.367 56.048 0.066 0.000 1.203 69 H CB 2.138 31.930 29.762 0.050 0.000 1.558 69 H HN 0.146 nan 8.280 nan 0.000 0.522 70 A N 3.427 126.292 122.820 0.075 0.000 2.466 70 A HA 0.490 4.810 4.320 0.000 0.000 0.284 70 A C -1.090 176.498 177.584 0.007 0.000 1.049 70 A CA -0.914 51.131 52.037 0.014 0.000 0.760 70 A CB 0.931 19.929 19.000 -0.004 0.000 1.274 70 A HN 0.719 nan 8.150 nan 0.000 0.412 71 Q N 2.252 122.055 119.800 0.006 0.000 2.377 71 Q HA 0.800 5.140 4.340 0.000 0.000 0.271 71 Q C -1.050 174.954 176.000 0.006 0.000 1.077 71 Q CA -0.812 54.991 55.803 0.000 0.000 0.820 71 Q CB 1.804 30.543 28.738 0.002 0.000 1.347 71 Q HN 0.598 nan 8.270 nan 0.000 0.444 72 I N 2.808 123.381 120.570 0.005 0.000 2.533 72 I HA -0.036 4.134 4.170 0.000 0.000 0.284 72 I C 0.680 176.807 176.117 0.017 0.000 1.109 72 I CA -0.255 61.067 61.300 0.036 0.000 1.412 72 I CB 0.989 38.999 38.000 0.017 0.000 1.396 72 I HN 0.660 nan 8.210 nan 0.000 0.543 73 V N 5.359 125.296 119.914 0.038 0.000 2.426 73 V HA -0.016 4.104 4.120 0.000 0.000 0.242 73 V C 0.614 176.704 176.094 -0.007 0.000 1.036 73 V CA 1.191 63.498 62.300 0.011 0.000 1.044 73 V CB -0.466 31.367 31.823 0.016 0.000 0.688 73 V HN 0.952 nan 8.190 nan 0.000 0.462 74 E N -1.589 118.611 120.200 -0.000 0.000 2.430 74 E HA 0.587 4.937 4.350 0.000 0.000 0.279 74 E C -1.551 175.030 176.600 -0.031 0.000 1.003 74 E CA -0.753 55.628 56.400 -0.033 0.000 0.801 74 E CB 2.167 31.843 29.700 -0.040 0.000 1.313 74 E HN 0.072 nan 8.360 nan 0.000 0.459 75 C N 1.424 120.684 119.300 -0.067 0.000 3.199 75 C HA 0.623 5.083 4.460 0.000 0.000 0.392 75 C C -2.052 172.913 174.990 -0.042 0.000 1.050 75 C CA -0.327 58.659 59.018 -0.054 0.000 1.222 75 C CB 0.894 28.623 27.740 -0.018 0.000 1.595 75 C HN 0.929 nan 8.230 nan 0.000 0.560 76 K N 4.223 124.654 120.400 0.050 0.000 2.512 76 K HA 0.885 5.205 4.320 0.000 0.000 0.263 76 K C -1.034 175.725 176.600 0.265 0.000 0.966 76 K CA -0.484 55.906 56.287 0.172 0.000 0.851 76 K CB 1.955 34.494 32.500 0.064 0.000 1.395 76 K HN 1.017 nan 8.250 nan 0.000 0.440 77 A N 2.849 125.869 122.820 0.333 0.000 2.276 77 A HA 0.571 4.891 4.320 0.000 0.000 0.316 77 A C -0.534 177.047 177.584 -0.005 0.000 1.229 77 A CA -0.938 51.170 52.037 0.118 0.000 0.851 77 A CB 0.020 18.986 19.000 -0.057 0.000 1.165 77 A HN 0.685 nan 8.150 nan 0.000 0.513 78 I N 3.479 124.011 120.570 -0.063 0.000 2.354 78 I HA 0.250 4.420 4.170 0.000 0.000 0.286 78 I C -0.480 175.580 176.117 -0.096 0.000 1.007 78 I CA -0.225 61.024 61.300 -0.085 0.000 1.167 78 I CB 1.326 39.276 38.000 -0.083 0.000 1.320 78 I HN 0.538 nan 8.210 nan 0.000 0.458 79 L N 7.268 128.415 121.223 -0.125 0.000 2.264 79 L HA 0.502 4.842 4.340 0.000 0.000 0.289 79 L C -0.322 176.495 176.870 -0.089 0.000 1.044 79 L CA -0.138 54.635 54.840 -0.111 0.000 0.807 79 L CB 1.256 43.180 42.059 -0.224 0.000 1.192 79 L HN 0.644 nan 8.230 nan 0.000 0.425 80 T N 2.729 117.260 114.554 -0.037 0.000 2.890 80 T HA 0.533 4.883 4.350 0.000 0.000 0.295 80 T C -2.711 171.985 174.700 -0.007 0.000 0.993 80 T CA -1.685 60.395 62.100 -0.032 0.000 0.979 80 T CB 1.658 70.507 68.868 -0.030 0.000 0.967 80 T HN 0.331 nan 8.240 nan 0.000 0.441 81 P HA 0.419 nan 4.420 nan 0.000 0.279 81 P C -0.291 177.007 177.300 -0.004 0.000 1.252 81 P CA -0.216 62.879 63.100 -0.007 0.000 0.811 81 P CB 1.358 33.045 31.700 -0.021 0.000 1.035 82 T N -3.077 111.479 114.554 0.002 0.000 2.930 82 T HA 0.244 4.594 4.350 0.000 0.000 0.290 82 T C 1.247 175.945 174.700 -0.002 0.000 1.052 82 T CA -0.626 61.474 62.100 0.000 0.000 1.017 82 T CB 0.847 69.718 68.868 0.005 0.000 1.137 82 T HN 0.480 nan 8.240 nan 0.000 0.511 83 D N 0.845 121.243 120.400 -0.003 0.000 2.191 83 D HA -0.212 4.428 4.640 0.000 0.000 0.195 83 D C 1.882 178.180 176.300 -0.004 0.000 1.003 83 D CA 0.869 54.867 54.000 -0.004 0.000 0.867 83 D CB -0.206 40.592 40.800 -0.003 0.000 0.926 83 D HN 0.268 nan 8.370 nan 0.000 0.450 84 L N 1.087 122.309 121.223 -0.002 0.000 2.129 84 L HA -0.142 4.198 4.340 0.000 0.000 0.212 84 L C 2.818 179.685 176.870 -0.004 0.000 1.087 84 L CA 1.584 56.423 54.840 -0.002 0.000 0.757 84 L CB -1.336 40.724 42.059 0.002 0.000 0.896 84 L HN 0.140 nan 8.230 nan 0.000 0.434 85 A N -0.958 121.859 122.820 -0.006 0.000 2.015 85 A HA -0.095 4.225 4.320 0.000 0.000 0.219 85 A C 2.353 179.930 177.584 -0.013 0.000 1.163 85 A CA 1.233 53.263 52.037 -0.012 0.000 0.646 85 A CB -0.441 18.549 19.000 -0.015 0.000 0.806 85 A HN 0.242 nan 8.150 nan 0.000 0.448 86 V N 0.141 120.049 119.914 -0.009 0.000 2.332 86 V HA -0.240 3.880 4.120 0.000 0.000 0.248 86 V C 2.671 178.760 176.094 -0.008 0.000 1.055 86 V CA 2.473 64.767 62.300 -0.008 0.000 1.038 86 V CB -0.856 30.963 31.823 -0.007 0.000 0.651 86 V HN 0.570 nan 8.190 nan 0.000 0.450 87 S N -0.296 115.399 115.700 -0.008 0.000 2.406 87 S HA 0.051 4.521 4.470 0.000 0.000 0.224 87 S C 0.917 175.511 174.600 -0.010 0.000 1.030 87 S CA 0.485 58.681 58.200 -0.008 0.000 0.958 87 S CB -0.089 63.108 63.200 -0.006 0.000 0.811 87 S HN 0.623 nan 8.310 nan 0.000 0.489 88 N N 2.224 120.917 118.700 -0.012 0.000 2.904 88 N HA 0.281 5.021 4.740 0.000 0.000 0.257 88 N C -2.938 172.558 175.510 -0.023 0.000 1.363 88 N CA -1.119 51.921 53.050 -0.016 0.000 0.856 88 N CB 1.170 39.648 38.487 -0.013 0.000 1.166 88 N HN 0.281 nan 8.380 nan 0.000 0.499 89 P HA 0.078 nan 4.420 nan 0.000 0.272 89 P C -0.063 177.206 177.300 -0.053 0.000 1.243 89 P CA -0.033 63.047 63.100 -0.034 0.000 0.803 89 P CB 0.977 32.662 31.700 -0.025 0.000 0.974 90 L N -4.972 116.206 121.223 -0.075 0.000 2.838 90 L HA 0.668 5.008 4.340 0.000 0.000 0.266 90 L C -1.301 175.486 176.870 -0.139 0.000 1.040 90 L CA -0.865 53.903 54.840 -0.121 0.000 0.906 90 L CB 1.577 43.537 42.059 -0.165 0.000 1.501 90 L HN 0.129 nan 8.230 nan 0.000 0.407 91 T N 1.027 115.466 114.554 -0.192 0.000 2.812 91 T HA 0.702 5.052 4.350 0.000 0.000 0.282 91 T C -0.648 173.849 174.700 -0.339 0.000 0.990 91 T CA -0.445 61.552 62.100 -0.171 0.000 0.960 91 T CB 1.938 70.752 68.868 -0.091 0.000 0.948 91 T HN 0.485 nan 8.240 nan 0.000 0.438 92 V N 3.796 123.572 119.914 -0.230 0.000 2.628 92 V HA 0.517 4.637 4.120 0.000 0.000 0.306 92 V C -1.004 175.186 176.094 0.160 0.000 1.045 92 V CA -1.051 61.080 62.300 -0.282 0.000 0.905 92 V CB 1.420 33.012 31.823 -0.384 0.000 0.997 92 V HN 0.852 nan 8.190 nan 0.000 0.436 93 Y N 3.969 124.300 120.300 0.052 0.000 2.409 93 Y HA 0.747 5.297 4.550 0.000 0.000 0.339 93 Y C -0.193 175.777 175.900 0.117 0.000 1.033 93 Y CA -1.123 57.031 58.100 0.090 0.000 1.094 93 Y CB 2.144 40.676 38.460 0.119 0.000 1.210 93 Y HN 0.363 nan 8.280 nan 0.000 0.456 94 L N 2.669 124.053 121.223 0.268 0.000 2.455 94 L HA 0.821 5.161 4.340 0.000 0.000 0.264 94 L C -1.132 175.782 176.870 0.073 0.000 0.968 94 L CA -0.695 54.235 54.840 0.150 0.000 0.827 94 L CB 2.198 44.375 42.059 0.196 0.000 1.317 94 L HN 0.763 nan 8.230 nan 0.000 0.407 95 A N 2.563 125.381 122.820 -0.002 0.000 2.517 95 A HA 0.602 4.922 4.320 0.000 0.000 0.297 95 A C -2.290 175.319 177.584 0.040 0.000 1.050 95 A CA -0.354 51.711 52.037 0.046 0.000 0.694 95 A CB 1.002 20.044 19.000 0.071 0.000 1.277 95 A HN 0.734 nan 8.150 nan 0.000 0.400 96 W N 2.554 123.906 121.300 0.087 0.000 2.294 96 W HA 0.535 5.195 4.660 0.000 0.000 0.314 96 W C -0.018 176.546 176.519 0.075 0.000 1.044 96 W CA -0.557 56.837 57.345 0.082 0.000 1.284 96 W CB 2.086 31.590 29.460 0.074 0.000 1.231 96 W HN 0.817 nan 8.180 nan 0.000 0.419 97 V N 2.428 122.564 119.914 0.369 0.000 3.040 97 V HA 0.698 4.818 4.120 0.000 0.000 0.312 97 V C -2.609 173.604 176.094 0.197 0.000 1.115 97 V CA -3.254 59.182 62.300 0.228 0.000 0.998 97 V CB 1.906 33.827 31.823 0.164 0.000 1.042 97 V HN 0.241 nan 8.190 nan 0.000 0.433 98 P HA 0.270 nan 4.420 nan 0.000 0.278 98 P C 0.722 178.085 177.300 0.105 0.000 1.238 98 P CA 0.303 63.466 63.100 0.105 0.000 0.794 98 P CB 1.629 33.371 31.700 0.071 0.000 0.955 99 A N 3.468 126.349 122.820 0.101 0.000 2.042 99 A HA -0.271 4.049 4.320 0.000 0.000 0.222 99 A C 1.774 179.402 177.584 0.073 0.000 1.167 99 A CA 1.978 54.069 52.037 0.091 0.000 0.649 99 A CB -1.290 17.760 19.000 0.084 0.000 0.809 99 A HN 0.530 nan 8.150 nan 0.000 0.457 100 N N 0.400 119.140 118.700 0.066 0.000 2.244 100 N HA -0.047 4.693 4.740 0.000 0.000 0.183 100 N C 0.941 176.482 175.510 0.052 0.000 1.016 100 N CA 0.926 54.009 53.050 0.054 0.000 0.866 100 N CB -0.694 37.823 38.487 0.049 0.000 0.980 100 N HN 0.353 nan 8.380 nan 0.000 0.430 101 S N 2.447 118.184 115.700 0.061 0.000 2.673 101 S HA 0.004 4.474 4.470 0.000 0.000 0.308 101 S C -1.507 173.124 174.600 0.051 0.000 1.246 101 S CA -1.001 57.234 58.200 0.059 0.000 1.077 101 S CB 0.486 63.730 63.200 0.074 0.000 0.814 101 S HN 0.180 nan 8.310 nan 0.000 0.503 102 P HA 0.155 nan 4.420 nan 0.000 0.252 102 P C -0.159 177.160 177.300 0.032 0.000 1.265 102 P CA 0.013 63.133 63.100 0.033 0.000 0.775 102 P CB -0.322 31.394 31.700 0.026 0.000 1.128 103 A N 0.810 123.654 122.820 0.040 0.000 2.366 103 A HA 0.489 4.809 4.320 0.000 0.000 0.272 103 A C 0.661 178.268 177.584 0.038 0.000 1.135 103 A CA -0.142 51.916 52.037 0.036 0.000 0.804 103 A CB 0.094 19.122 19.000 0.045 0.000 1.064 103 A HN 0.256 nan 8.150 nan 0.000 0.499 104 T N 0.567 115.136 114.554 0.025 0.000 2.895 104 T HA 0.574 4.924 4.350 0.000 0.000 0.283 104 T C -1.588 173.124 174.700 0.021 0.000 1.014 104 T CA -1.826 60.289 62.100 0.025 0.000 1.037 104 T CB 1.665 70.538 68.868 0.009 0.000 1.006 104 T HN 0.380 nan 8.240 nan 0.000 0.468 105 P HA -0.213 nan 4.420 nan 0.000 0.218 105 P C 1.537 178.801 177.300 -0.061 0.000 1.146 105 P CA 1.720 64.874 63.100 0.090 0.000 0.820 105 P CB -0.457 31.360 31.700 0.195 0.000 0.778 106 T N -2.807 111.616 114.554 -0.217 0.000 3.098 106 T HA -0.112 4.238 4.350 0.000 0.000 0.266 106 T C 1.337 175.900 174.700 -0.229 0.000 1.145 106 T CA 0.532 62.342 62.100 -0.482 0.000 1.092 106 T CB -0.776 67.890 68.868 -0.336 0.000 0.908 106 T HN 0.422 nan 8.240 nan 0.000 0.526 107 Q N -0.267 119.476 119.800 -0.094 0.000 2.144 107 Q HA 0.396 4.736 4.340 0.000 0.000 0.305 107 Q C 0.986 176.968 176.000 -0.029 0.000 0.876 107 Q CA -0.327 55.446 55.803 -0.051 0.000 1.130 107 Q CB -0.199 28.516 28.738 -0.039 0.000 1.267 107 Q HN 0.395 nan 8.270 nan 0.000 0.433 108 I N 0.561 121.132 120.570 0.002 0.000 2.226 108 I HA -0.276 3.894 4.170 0.000 0.000 0.245 108 I C 1.867 177.921 176.117 -0.106 0.000 1.100 108 I CA 1.345 62.641 61.300 -0.007 0.000 1.374 108 I CB -0.029 38.020 38.000 0.082 0.000 1.057 108 I HN 0.362 nan 8.210 nan 0.000 0.413 109 L N 0.436 121.518 121.223 -0.235 0.000 2.549 109 L HA -0.124 4.216 4.340 0.000 0.000 0.230 109 L C 1.781 178.563 176.870 -0.146 0.000 1.162 109 L CA 0.846 55.520 54.840 -0.276 0.000 0.834 109 L CB -0.496 41.321 42.059 -0.404 0.000 0.947 109 L HN 0.220 nan 8.230 nan 0.000 0.452 110 R N -0.662 119.785 120.500 -0.088 0.000 2.466 110 R HA 0.243 4.583 4.340 0.000 0.000 0.279 110 R C -0.532 175.764 176.300 -0.006 0.000 0.976 110 R CA -0.111 55.964 56.100 -0.042 0.000 1.081 110 R CB 0.542 30.823 30.300 -0.031 0.000 1.215 110 R HN 0.045 nan 8.270 nan 0.000 0.546 111 V N 1.134 121.045 119.914 -0.006 0.000 2.495 111 V HA 0.112 4.232 4.120 0.000 0.000 0.298 111 V C -0.565 175.568 176.094 0.065 0.000 1.031 111 V CA -1.221 61.106 62.300 0.045 0.000 0.871 111 V CB 1.544 33.396 31.823 0.047 0.000 0.988 111 V HN 0.176 nan 8.190 nan 0.000 0.432 112 Y N 4.388 124.686 120.300 -0.002 0.000 2.802 112 Y HA 0.381 4.931 4.550 0.000 0.000 0.351 112 Y C 1.205 177.115 175.900 0.016 0.000 1.237 112 Y CA 1.743 59.843 58.100 0.000 0.000 1.599 112 Y CB 0.036 38.499 38.460 0.006 0.000 1.214 112 Y HN 0.951 nan 8.280 nan 0.000 0.520 113 G N 3.036 111.623 108.800 -0.354 0.000 2.481 113 G HA2 -0.230 3.730 3.960 0.000 0.000 0.200 113 G HA3 -0.230 3.730 3.960 0.000 0.000 0.200 113 G C 0.643 175.470 174.900 -0.121 0.000 1.012 113 G CA -0.393 44.563 45.100 -0.240 0.000 0.676 113 G HN 1.220 nan 8.290 nan 0.000 0.488 114 G N 1.100 109.847 108.800 -0.088 0.000 2.150 114 G HA2 0.390 4.350 3.960 0.000 0.000 0.250 114 G HA3 0.390 4.350 3.960 0.000 0.000 0.250 114 G C 0.155 174.954 174.900 -0.168 0.000 1.179 114 G CA 0.771 45.817 45.100 -0.089 0.000 0.934 114 G HN 0.654 nan 8.290 nan 0.000 0.453 115 Q N 0.436 120.146 119.800 -0.150 0.000 2.241 115 Q HA 0.619 4.959 4.340 0.000 0.000 0.262 115 Q C -0.315 175.420 176.000 -0.442 0.000 1.014 115 Q CA -0.748 54.853 55.803 -0.337 0.000 0.885 115 Q CB 2.180 30.717 28.738 -0.336 0.000 1.311 115 Q HN 0.522 nan 8.270 nan 0.000 0.461 116 S N 0.951 116.244 115.700 -0.678 0.000 2.594 116 S HA 0.705 5.175 4.470 0.000 0.000 0.296 116 S C -1.680 172.535 174.600 -0.642 0.000 1.124 116 S CA -0.539 57.430 58.200 -0.385 0.000 1.011 116 S CB 0.395 63.461 63.200 -0.224 0.000 1.016 116 S HN 0.422 nan 8.310 nan 0.000 0.485 117 F N 2.797 122.788 119.950 0.068 0.000 2.532 117 F HA 0.584 5.111 4.527 0.000 0.000 0.321 117 F C -0.225 175.559 175.800 -0.026 0.000 1.089 117 F CA -0.997 57.004 58.000 0.003 0.000 0.926 117 F CB 2.087 41.072 39.000 -0.024 0.000 1.168 117 F HN 0.244 nan 8.300 nan 0.000 0.459 118 V N 4.677 124.674 119.914 0.139 0.000 2.328 118 V HA 0.356 4.476 4.120 0.000 0.000 0.278 118 V C -0.224 175.891 176.094 0.035 0.000 1.021 118 V CA -0.620 61.711 62.300 0.050 0.000 0.838 118 V CB 0.995 32.835 31.823 0.028 0.000 0.999 118 V HN 0.534 nan 8.190 nan 0.000 0.447 119 L N 5.356 126.573 121.223 -0.010 0.000 2.282 119 L HA 0.887 5.227 4.340 0.000 0.000 0.288 119 L C 0.922 177.776 176.870 -0.027 0.000 1.033 119 L CA 0.141 54.967 54.840 -0.023 0.000 0.807 119 L CB 1.068 43.094 42.059 -0.056 0.000 1.209 119 L HN 0.893 nan 8.230 nan 0.000 0.423 120 G N 1.998 110.788 108.800 -0.016 0.000 2.472 120 G HA2 0.311 4.271 3.960 0.000 0.000 0.205 120 G HA3 0.311 4.271 3.960 0.000 0.000 0.205 120 G C -0.089 174.806 174.900 -0.010 0.000 1.270 120 G CA -0.182 44.909 45.100 -0.015 0.000 0.974 120 G HN 1.358 nan 8.290 nan 0.000 0.542 121 G N -1.956 106.838 108.800 -0.010 0.000 2.731 121 G HA2 0.395 4.355 3.960 0.000 0.000 0.686 121 G HA3 0.395 4.355 3.960 0.000 0.000 0.686 121 G C 1.155 176.052 174.900 -0.005 0.000 1.395 121 G CA 0.894 45.990 45.100 -0.008 0.000 0.870 121 G HN 2.483 nan 8.290 nan 0.000 0.591 122 A N 0.759 123.576 122.820 -0.005 0.000 2.067 122 A HA 0.160 4.480 4.320 0.000 0.000 0.219 122 A C 2.474 180.056 177.584 -0.002 0.000 1.158 122 A CA 1.959 53.994 52.037 -0.003 0.000 0.661 122 A CB -0.281 18.717 19.000 -0.003 0.000 0.801 122 A HN 0.929 nan 8.150 nan 0.000 0.452 123 I N -0.464 120.105 120.570 -0.002 0.000 2.202 123 I HA -0.144 4.026 4.170 0.000 0.000 0.242 123 I C 1.375 177.492 176.117 0.001 0.000 1.091 123 I CA 0.599 61.899 61.300 -0.000 0.000 1.368 123 I CB -0.357 37.643 38.000 0.000 0.000 1.058 123 I HN 0.175 nan 8.210 nan 0.000 0.410 124 S N -0.066 115.635 115.700 0.002 0.000 2.666 124 S HA 0.661 5.131 4.470 0.000 0.000 0.279 124 S C 0.027 174.628 174.600 0.001 0.000 1.149 124 S CA -0.651 57.552 58.200 0.004 0.000 1.020 124 S CB 1.394 64.598 63.200 0.008 0.000 1.127 124 S HN 0.302 nan 8.310 nan 0.000 0.537 125 A N -0.080 122.741 122.820 0.002 0.000 2.282 125 A HA 0.775 5.095 4.320 0.000 0.000 0.324 125 A C -0.118 177.463 177.584 -0.005 0.000 1.119 125 A CA -0.533 51.504 52.037 -0.002 0.000 0.880 125 A CB 0.521 19.520 19.000 -0.001 0.000 1.294 125 A HN 0.945 nan 8.150 nan 0.000 0.493 126 A N 0.976 123.791 122.820 -0.008 0.000 3.293 126 A HA 0.411 4.731 4.320 0.000 0.000 0.282 126 A C 0.338 177.911 177.584 -0.018 0.000 1.394 126 A CA -0.337 51.692 52.037 -0.013 0.000 1.118 126 A CB -0.755 18.238 19.000 -0.012 0.000 1.133 126 A HN 0.651 nan 8.150 nan 0.000 0.627 127 K N 0.201 120.589 120.400 -0.020 0.000 2.219 127 K HA 0.318 4.638 4.320 0.000 0.000 0.258 127 K C -0.244 176.328 176.600 -0.046 0.000 1.008 127 K CA 0.186 56.456 56.287 -0.028 0.000 0.928 127 K CB 0.579 33.066 32.500 -0.022 0.000 0.983 127 K HN 0.314 nan 8.250 nan 0.000 0.484 128 T N 2.598 117.120 114.554 -0.053 0.000 2.733 128 T HA 0.334 4.684 4.350 0.000 0.000 0.294 128 T C 0.183 174.821 174.700 -0.102 0.000 0.956 128 T CA -0.504 61.553 62.100 -0.073 0.000 0.987 128 T CB 0.120 68.954 68.868 -0.058 0.000 0.920 128 T HN 0.292 nan 8.240 nan 0.000 0.470 129 I N 3.335 123.805 120.570 -0.166 0.000 2.365 129 I HA 0.304 4.474 4.170 0.000 0.000 0.291 129 I C 0.583 176.571 176.117 -0.215 0.000 1.004 129 I CA -0.438 60.715 61.300 -0.245 0.000 1.311 129 I CB 1.065 38.762 38.000 -0.504 0.000 1.401 129 I HN 0.498 nan 8.210 nan 0.000 0.491 130 E N 5.374 125.487 120.200 -0.145 0.000 2.165 130 E HA 0.454 4.804 4.350 0.000 0.000 0.266 130 E C -1.295 175.287 176.600 -0.029 0.000 0.889 130 E CA -0.573 55.781 56.400 -0.077 0.000 0.756 130 E CB 2.598 32.275 29.700 -0.039 0.000 1.131 130 E HN 0.268 nan 8.360 nan 0.000 0.411 131 V N 6.019 125.948 119.914 0.025 0.000 2.305 131 V HA 0.256 4.376 4.120 0.000 0.000 0.275 131 V C -2.066 174.212 176.094 0.305 0.000 1.020 131 V CA -1.743 60.640 62.300 0.139 0.000 0.811 131 V CB 0.963 32.866 31.823 0.134 0.000 1.031 131 V HN 0.567 nan 8.190 nan 0.000 0.439 132 P HA 0.120 nan 4.420 nan 0.000 0.272 132 P C -0.407 176.947 177.300 0.089 0.000 1.223 132 P CA -0.278 62.914 63.100 0.154 0.000 0.784 132 P CB 1.714 33.445 31.700 0.051 0.000 0.923 133 L N 2.568 123.627 121.223 -0.273 0.000 2.260 133 L HA 0.294 4.634 4.340 0.000 0.000 0.289 133 L C 0.472 177.136 176.870 -0.343 0.000 1.057 133 L CA -0.640 53.734 54.840 -0.776 0.000 0.811 133 L CB 0.117 41.338 42.059 -1.397 0.000 1.184 133 L HN 0.298 nan 8.230 nan 0.000 0.429 134 N N 5.210 123.791 118.700 -0.198 0.000 2.400 134 N HA 0.046 4.786 4.740 0.000 0.000 0.267 134 N C 0.905 176.343 175.510 -0.120 0.000 1.208 134 N CA 0.110 53.101 53.050 -0.098 0.000 0.951 134 N CB 0.795 39.269 38.487 -0.020 0.000 1.227 134 N HN 0.782 nan 8.380 nan 0.000 0.488 135 L N 1.864 123.015 121.223 -0.119 0.000 2.349 135 L HA -0.118 4.222 4.340 0.000 0.000 0.220 135 L C 1.119 177.944 176.870 -0.076 0.000 1.130 135 L CA 0.781 55.556 54.840 -0.109 0.000 0.791 135 L CB -0.085 41.919 42.059 -0.092 0.000 0.918 135 L HN 0.397 nan 8.230 nan 0.000 0.444 136 D N -0.927 119.442 120.400 -0.052 0.000 2.355 136 D HA -0.012 4.628 4.640 0.000 0.000 0.218 136 D C 0.910 177.195 176.300 -0.026 0.000 1.004 136 D CA 0.445 54.424 54.000 -0.035 0.000 0.880 136 D CB 0.389 41.176 40.800 -0.021 0.000 0.911 136 D HN 0.097 nan 8.370 nan 0.000 0.528 137 S N 0.769 116.453 115.700 -0.027 0.000 2.438 137 S HA 0.506 4.976 4.470 0.000 0.000 0.316 137 S C -0.163 174.420 174.600 -0.029 0.000 1.084 137 S CA -0.266 57.931 58.200 -0.006 0.000 1.107 137 S CB 0.280 63.494 63.200 0.024 0.000 0.981 137 S HN 0.257 nan 8.310 nan 0.000 0.466 138 V N 2.326 122.227 119.914 -0.022 0.000 3.482 138 V HA -0.065 4.055 4.120 0.000 0.000 0.499 138 V C -1.009 175.040 176.094 -0.074 0.000 0.682 138 V CA -0.549 61.730 62.300 -0.034 0.000 2.048 138 V CB -1.049 30.755 31.823 -0.032 0.000 2.482 138 V HN 0.938 nan 8.190 nan 0.000 0.507 139 N N 1.943 120.590 118.700 -0.089 0.000 2.455 139 N HA 0.433 5.173 4.740 0.000 0.000 0.280 139 N C 1.138 176.558 175.510 -0.150 0.000 1.055 139 N CA -0.077 52.873 53.050 -0.166 0.000 0.961 139 N CB 1.434 39.784 38.487 -0.229 0.000 1.121 139 N HN 0.730 nan 8.380 nan 0.000 0.476 140 R N 2.020 122.422 120.500 -0.163 0.000 2.090 140 R HA 0.083 4.423 4.340 0.000 0.000 0.228 140 R C 0.320 176.562 176.300 -0.096 0.000 1.110 140 R CA 0.532 56.563 56.100 -0.114 0.000 0.973 140 R CB -0.128 30.115 30.300 -0.096 0.000 0.869 140 R HN 0.509 nan 8.270 nan 0.000 0.440 141 M N 2.081 121.593 119.600 -0.146 0.000 2.307 141 M HA 0.045 4.525 4.480 0.000 0.000 0.346 141 M C 1.377 177.680 176.300 0.005 0.000 1.552 141 M CA 0.350 55.609 55.300 -0.067 0.000 1.116 141 M CB 0.419 32.979 32.600 -0.067 0.000 1.889 141 M HN 0.079 nan 8.290 nan 0.000 0.460 142 L N 1.793 123.022 121.223 0.010 0.000 2.416 142 L HA 0.147 4.487 4.340 0.000 0.000 0.216 142 L C 0.854 177.739 176.870 0.026 0.000 1.098 142 L CA 0.600 55.450 54.840 0.016 0.000 0.840 142 L CB 0.108 42.154 42.059 -0.021 0.000 0.981 142 L HN 0.621 nan 8.230 nan 0.000 0.462 143 K N 0.094 120.505 120.400 0.017 0.000 2.581 143 K HA 0.286 4.606 4.320 0.000 0.000 0.249 143 K C -1.731 174.818 176.600 -0.086 0.000 0.966 143 K CA -0.406 55.874 56.287 -0.011 0.000 0.811 143 K CB 2.177 34.678 32.500 0.000 0.000 1.223 143 K HN -0.211 nan 8.250 nan 0.000 0.438 144 D N 0.367 120.681 120.400 -0.143 0.000 2.664 144 D HA 0.227 4.867 4.640 0.000 0.000 0.292 144 D C 0.234 176.370 176.300 -0.274 0.000 1.214 144 D CA -0.393 53.388 54.000 -0.364 0.000 0.932 144 D CB 2.240 42.962 40.800 -0.130 0.000 1.420 144 D HN 0.362 nan 8.370 nan 0.000 0.471 145 S N -0.746 114.803 115.700 -0.250 0.000 2.547 145 S HA 0.072 4.542 4.470 0.000 0.000 0.235 145 S C 0.880 175.396 174.600 -0.140 0.000 0.980 145 S CA 0.403 58.550 58.200 -0.090 0.000 0.941 145 S CB -0.310 62.909 63.200 0.033 0.000 0.763 145 S HN 0.387 nan 8.310 nan 0.000 0.532 146 V N -1.217 118.536 119.914 -0.268 0.000 3.078 146 V HA 0.765 4.885 4.120 0.000 0.000 0.311 146 V C -0.617 175.188 176.094 -0.481 0.000 1.138 146 V CA -1.065 61.028 62.300 -0.345 0.000 1.007 146 V CB 1.825 33.398 31.823 -0.417 0.000 1.045 146 V HN 0.094 nan 8.190 nan 0.000 0.432 147 T N 1.111 115.453 114.554 -0.353 0.000 2.749 147 T HA 0.702 5.052 4.350 0.000 0.000 0.287 147 T C -0.753 173.793 174.700 -0.256 0.000 0.970 147 T CA -0.258 61.688 62.100 -0.257 0.000 0.980 147 T CB 0.386 69.190 68.868 -0.108 0.000 0.924 147 T HN 0.635 nan 8.240 nan 0.000 0.456 148 Y N 1.356 121.643 120.300 -0.022 0.000 2.316 148 Y HA 0.391 4.941 4.550 0.000 0.000 0.324 148 Y C 2.094 177.992 175.900 -0.003 0.000 1.267 148 Y CA -0.869 57.224 58.100 -0.012 0.000 1.311 148 Y CB 0.981 39.432 38.460 -0.014 0.000 1.267 148 Y HN 0.787 nan 8.280 nan 0.000 0.516 149 T N -3.767 110.889 114.554 0.170 0.000 3.037 149 T HA -0.009 4.341 4.350 0.000 0.000 0.251 149 T C 0.760 175.518 174.700 0.097 0.000 1.079 149 T CA 0.468 62.630 62.100 0.103 0.000 1.067 149 T CB -0.107 68.804 68.868 0.071 0.000 0.948 149 T HN 0.484 nan 8.240 nan 0.000 0.496 150 D N 2.156 122.618 120.400 0.104 0.000 2.351 150 D HA 0.010 4.650 4.640 0.000 0.000 0.216 150 D C 0.590 176.913 176.300 0.039 0.000 0.968 150 D CA 0.572 54.603 54.000 0.052 0.000 0.899 150 D CB -0.839 39.963 40.800 0.004 0.000 0.907 150 D HN 0.342 nan 8.370 nan 0.000 0.514 151 T N 2.806 117.397 114.554 0.062 0.000 2.860 151 T HA -0.038 4.312 4.350 0.000 0.000 0.295 151 T C -2.304 172.438 174.700 0.070 0.000 1.041 151 T CA -0.425 61.709 62.100 0.057 0.000 1.132 151 T CB 0.484 69.399 68.868 0.079 0.000 1.072 151 T HN 0.119 nan 8.240 nan 0.000 0.504 152 P HA 0.249 nan 4.420 nan 0.000 0.275 152 P C -0.712 176.735 177.300 0.246 0.000 1.227 152 P CA -0.310 62.849 63.100 0.099 0.000 0.781 152 P CB 0.696 32.366 31.700 -0.050 0.000 0.906 153 K N 3.327 123.952 120.400 0.375 0.000 2.535 153 K HA 0.365 4.685 4.320 0.000 0.000 0.250 153 K C -1.606 175.246 176.600 0.420 0.000 0.948 153 K CA -0.960 55.547 56.287 0.367 0.000 0.796 153 K CB 1.599 34.226 32.500 0.212 0.000 1.216 153 K HN 0.270 nan 8.250 nan 0.000 0.432 154 L N 5.417 126.768 121.223 0.212 0.000 2.292 154 L HA 0.433 4.773 4.340 0.000 0.000 0.284 154 L C -1.357 175.457 176.870 -0.092 0.000 1.065 154 L CA -0.193 54.491 54.840 -0.260 0.000 0.806 154 L CB 0.858 42.509 42.059 -0.680 0.000 1.175 154 L HN 0.633 nan 8.230 nan 0.000 0.431 155 L N 5.656 126.828 121.223 -0.085 0.000 2.313 155 L HA 0.856 5.196 4.340 0.000 0.000 0.283 155 L C -0.392 176.497 176.870 0.032 0.000 1.013 155 L CA -0.499 54.352 54.840 0.019 0.000 0.816 155 L CB 1.581 43.679 42.059 0.065 0.000 1.236 155 L HN 0.829 nan 8.230 nan 0.000 0.419 156 A N 3.506 126.391 122.820 0.107 0.000 2.515 156 A HA 0.799 5.119 4.320 0.000 0.000 0.298 156 A C -2.047 175.721 177.584 0.306 0.000 1.059 156 A CA -0.423 51.731 52.037 0.194 0.000 0.698 156 A CB 1.900 21.007 19.000 0.179 0.000 1.289 156 A HN 0.624 nan 8.150 nan 0.000 0.404 157 Y N 0.526 120.928 120.300 0.170 0.000 2.592 157 Y HA 0.663 5.213 4.550 0.000 0.000 0.334 157 Y C -0.852 174.989 175.900 -0.097 0.000 1.136 157 Y CA -0.121 58.037 58.100 0.097 0.000 1.042 157 Y CB 1.744 40.239 38.460 0.060 0.000 1.325 157 Y HN 1.160 nan 8.280 nan 0.000 0.457 158 S N 4.797 119.818 115.700 -1.133 0.000 2.543 158 S HA 0.484 4.954 4.470 0.000 0.000 0.271 158 S C -1.467 172.509 174.600 -1.040 0.000 1.148 158 S CA -0.882 56.760 58.200 -0.929 0.000 0.914 158 S CB 1.263 64.092 63.200 -0.617 0.000 1.096 158 S HN 0.927 nan 8.310 nan 0.000 0.471 159 R N 2.010 122.151 120.500 -0.598 0.000 2.784 159 R HA 0.462 4.802 4.340 0.000 0.000 0.266 159 R C 0.365 176.554 176.300 -0.186 0.000 1.044 159 R CA 0.305 56.252 56.100 -0.255 0.000 1.151 159 R CB 0.248 30.506 30.300 -0.071 0.000 1.037 159 R HN 0.778 nan 8.270 nan 0.000 0.478 160 A N 5.672 128.441 122.820 -0.086 0.000 2.545 160 A HA 0.133 4.453 4.320 0.000 0.000 0.253 160 A C -1.859 175.695 177.584 -0.049 0.000 1.074 160 A CA -0.993 51.012 52.037 -0.054 0.000 0.760 160 A CB -0.376 18.614 19.000 -0.016 0.000 1.005 160 A HN 0.558 nan 8.150 nan 0.000 0.506 161 P HA -0.046 nan 4.420 nan 0.000 0.261 161 P C 1.138 178.423 177.300 -0.025 0.000 1.173 161 P CA 0.699 63.777 63.100 -0.035 0.000 0.760 161 P CB 0.323 32.012 31.700 -0.020 0.000 0.783 162 T N -0.029 114.510 114.554 -0.025 0.000 2.759 162 T HA -0.204 4.146 4.350 0.000 0.000 0.269 162 T C 0.830 175.522 174.700 -0.012 0.000 1.042 162 T CA 1.149 63.239 62.100 -0.017 0.000 1.140 162 T CB -0.443 68.415 68.868 -0.017 0.000 0.864 162 T HN 0.618 nan 8.240 nan 0.000 0.455 163 N N 1.967 120.660 118.700 -0.012 0.000 2.664 163 N HA 0.339 5.079 4.740 0.000 0.000 0.257 163 N C -3.237 172.269 175.510 -0.007 0.000 1.108 163 N CA -1.619 51.426 53.050 -0.008 0.000 0.822 163 N CB 1.420 39.902 38.487 -0.007 0.000 1.199 163 N HN 0.090 nan 8.380 nan 0.000 0.529 164 P HA 0.152 nan 4.420 nan 0.000 0.271 164 P C -0.994 176.304 177.300 -0.004 0.000 1.218 164 P CA -0.042 63.055 63.100 -0.005 0.000 0.780 164 P CB 1.152 32.849 31.700 -0.005 0.000 0.901 165 S N 0.170 115.868 115.700 -0.003 0.000 2.567 165 S HA 0.294 4.764 4.470 0.000 0.000 0.270 165 S C 0.261 174.859 174.600 -0.003 0.000 1.152 165 S CA -0.893 57.305 58.200 -0.003 0.000 0.835 165 S CB 1.329 64.528 63.200 -0.002 0.000 1.115 165 S HN 0.466 nan 8.310 nan 0.000 0.459 166 K N 0.718 121.116 120.400 -0.004 0.000 2.525 166 K HA 0.274 4.594 4.320 0.000 0.000 0.192 166 K C -0.196 176.400 176.600 -0.006 0.000 1.029 166 K CA 0.262 56.545 56.287 -0.006 0.000 1.029 166 K CB -0.368 32.129 32.500 -0.006 0.000 0.814 166 K HN 0.676 nan 8.250 nan 0.000 0.503 167 I N 4.438 125.006 120.570 -0.003 0.000 2.307 167 I HA 0.211 4.381 4.170 0.000 0.000 0.289 167 I C -2.030 174.088 176.117 0.002 0.000 1.021 167 I CA -2.910 58.389 61.300 -0.002 0.000 1.224 167 I CB 1.125 39.124 38.000 -0.001 0.000 1.376 167 I HN 0.082 nan 8.210 nan 0.000 0.470 168 P HA -0.028 nan 4.420 nan 0.000 0.266 168 P C 0.541 177.855 177.300 0.024 0.000 1.193 168 P CA 0.133 63.239 63.100 0.011 0.000 0.770 168 P CB 0.866 32.566 31.700 -0.001 0.000 0.836 169 T N -0.544 114.039 114.554 0.048 0.000 3.023 169 T HA 0.462 4.812 4.350 0.000 0.000 0.249 169 T C 0.625 175.359 174.700 0.056 0.000 1.050 169 T CA 0.408 62.532 62.100 0.041 0.000 1.088 169 T CB 0.134 69.020 68.868 0.030 0.000 0.946 169 T HN 0.690 nan 8.240 nan 0.000 0.480 170 A N 0.851 123.745 122.820 0.124 0.000 2.604 170 A HA 0.735 5.055 4.320 0.000 0.000 0.295 170 A C -0.795 176.941 177.584 0.254 0.000 1.067 170 A CA -0.511 51.623 52.037 0.162 0.000 0.683 170 A CB 1.334 20.412 19.000 0.129 0.000 1.281 170 A HN 0.865 nan 8.150 nan 0.000 0.407 171 S N 0.045 115.842 115.700 0.161 0.000 2.556 171 S HA 0.810 5.280 4.470 0.000 0.000 0.271 171 S C -0.729 173.901 174.600 0.050 0.000 1.135 171 S CA -0.372 57.860 58.200 0.052 0.000 0.858 171 S CB 1.316 64.502 63.200 -0.024 0.000 1.114 171 S HN 1.962 nan 8.310 nan 0.000 0.468 172 I N -0.486 120.072 120.570 -0.021 0.000 2.466 172 I HA 0.715 4.885 4.170 0.000 0.000 0.289 172 I C -1.245 174.797 176.117 -0.126 0.000 1.026 172 I CA -0.767 60.510 61.300 -0.040 0.000 1.078 172 I CB 1.747 39.755 38.000 0.013 0.000 1.249 172 I HN 0.526 nan 8.210 nan 0.000 0.429 173 Q N 5.741 125.453 119.800 -0.147 0.000 2.241 173 Q HA 0.699 5.039 4.340 0.000 0.000 0.262 173 Q C -0.978 174.854 176.000 -0.281 0.000 1.014 173 Q CA -0.472 55.187 55.803 -0.241 0.000 0.885 173 Q CB 2.901 31.533 28.738 -0.177 0.000 1.311 173 Q HN 0.729 nan 8.270 nan 0.000 0.461 174 I N 1.209 121.484 120.570 -0.491 0.000 2.448 174 I HA 0.352 4.522 4.170 0.000 0.000 0.281 174 I C -0.602 175.357 176.117 -0.263 0.000 1.027 174 I CA -0.580 60.540 61.300 -0.300 0.000 1.111 174 I CB 1.403 39.253 38.000 -0.250 0.000 1.236 174 I HN 0.596 nan 8.210 nan 0.000 0.452 175 S N 4.397 119.948 115.700 -0.249 0.000 2.681 175 S HA 1.014 5.484 4.470 0.000 0.000 0.299 175 S C -0.154 174.020 174.600 -0.709 0.000 1.113 175 S CA -0.297 57.606 58.200 -0.494 0.000 1.013 175 S CB 2.557 65.579 63.200 -0.297 0.000 1.076 175 S HN 0.920 nan 8.310 nan 0.000 0.534 176 G N 0.598 108.720 108.800 -1.129 0.000 2.323 176 G HA2 0.471 4.431 3.960 0.000 0.000 0.291 176 G HA3 0.471 4.431 3.960 0.000 0.000 0.291 176 G C -2.059 172.549 174.900 -0.485 0.000 1.278 176 G CA -1.066 43.605 45.100 -0.715 0.000 0.860 176 G HN 0.787 nan 8.290 nan 0.000 0.504 177 R N -0.651 119.853 120.500 0.007 0.000 2.621 177 R HA 0.646 4.986 4.340 0.000 0.000 0.284 177 R C -0.998 175.451 176.300 0.248 0.000 0.998 177 R CA -0.745 55.451 56.100 0.160 0.000 0.895 177 R CB 2.377 32.703 30.300 0.044 0.000 1.195 177 R HN 0.439 nan 8.270 nan 0.000 0.450 178 I N 1.775 122.483 120.570 0.230 0.000 2.530 178 I HA 0.428 4.598 4.170 0.000 0.000 0.297 178 I C -0.078 176.047 176.117 0.014 0.000 1.011 178 I CA -0.965 60.397 61.300 0.105 0.000 1.107 178 I CB 2.288 40.311 38.000 0.040 0.000 1.285 178 I HN 0.356 nan 8.210 nan 0.000 0.436 179 R N 6.001 126.490 120.500 -0.018 0.000 2.215 179 R HA 0.450 4.790 4.340 0.000 0.000 0.336 179 R C -1.484 174.747 176.300 -0.115 0.000 0.996 179 R CA -0.689 55.377 56.100 -0.056 0.000 0.847 179 R CB 0.663 30.948 30.300 -0.025 0.000 1.127 179 R HN 0.408 nan 8.270 nan 0.000 0.465 180 L N 3.018 124.089 121.223 -0.254 0.000 2.292 180 L HA 0.400 4.740 4.340 0.000 0.000 0.284 180 L C 0.343 177.027 176.870 -0.310 0.000 1.065 180 L CA 0.075 54.630 54.840 -0.475 0.000 0.806 180 L CB 1.127 42.409 42.059 -1.295 0.000 1.175 180 L HN 0.719 nan 8.230 nan 0.000 0.431 181 S N 1.424 117.071 115.700 -0.089 0.000 2.841 181 S HA 0.402 4.872 4.470 0.000 0.000 0.274 181 S C -0.451 174.240 174.600 0.151 0.000 1.044 181 S CA -0.840 57.374 58.200 0.024 0.000 0.952 181 S CB 0.535 63.742 63.200 0.012 0.000 1.331 181 S HN 0.449 nan 8.310 nan 0.000 0.610 182 K N 2.684 123.122 120.400 0.063 0.000 2.320 182 K HA -0.112 4.209 4.320 0.000 0.000 0.239 182 K C -2.711 173.994 176.600 0.175 0.000 1.260 182 K CA 0.070 56.405 56.287 0.079 0.000 1.242 182 K CB -0.918 31.582 32.500 0.001 0.000 0.718 182 K HN 0.114 nan 8.250 nan 0.000 0.537 183 P HA -0.082 nan 4.420 nan 0.000 0.264 183 P C -0.405 176.899 177.300 0.005 0.000 1.183 183 P CA 0.170 63.312 63.100 0.069 0.000 0.763 183 P CB 0.575 32.293 31.700 0.030 0.000 0.807 184 M N 4.325 123.884 119.600 -0.068 0.000 2.238 184 M HA 0.261 4.741 4.480 0.000 0.000 0.350 184 M C -0.749 175.509 176.300 -0.070 0.000 1.138 184 M CA -0.543 54.730 55.300 -0.046 0.000 1.040 184 M CB 0.462 33.038 32.600 -0.040 0.000 1.639 184 M HN 0.128 nan 8.290 nan 0.000 0.451 185 L N 6.870 128.069 121.223 -0.041 0.000 2.600 185 L HA 0.209 4.549 4.340 0.000 0.000 0.278 185 L C -0.196 176.646 176.870 -0.045 0.000 1.139 185 L CA 0.211 55.026 54.840 -0.041 0.000 0.933 185 L CB -0.494 41.550 42.059 -0.025 0.000 1.266 185 L HN 0.735 nan 8.230 nan 0.000 0.471 186 I N 2.214 122.749 120.570 -0.059 0.000 3.133 186 I HA 0.598 4.768 4.170 0.000 0.000 0.311 186 I C 0.204 176.295 176.117 -0.044 0.000 1.072 186 I CA -0.756 60.512 61.300 -0.055 0.000 1.015 186 I CB 1.976 39.931 38.000 -0.074 0.000 1.233 186 I HN 0.522 nan 8.210 nan 0.000 0.473 187 A N 4.096 126.893 122.820 -0.037 0.000 2.350 187 A HA 0.526 4.846 4.320 0.000 0.000 0.293 187 A C -0.168 177.397 177.584 -0.032 0.000 1.231 187 A CA 0.148 52.167 52.037 -0.030 0.000 0.883 187 A CB -0.546 18.440 19.000 -0.025 0.000 1.133 187 A HN 0.845 nan 8.150 nan 0.000 0.533 188 N N 0.000 118.682 118.700 -0.029 0.000 1.763 188 N HA 0.000 4.740 4.740 0.000 0.000 0.220 188 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 188 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 188 N HN 0.000 nan 8.380 nan 0.000 0.667