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 2okv_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKAVVQRVTR ASVTVGGEQI SAIGRGICVL LGISLEDTQK ELEHMVRKIL DATA SEQUENCE NLRVFEDESG KHWSKSVMDK QYEILCVSQF TLQCVLKGNK PDFHLAMPTE DATA SEQUENCE QAEGFYNSFL EQLRKTYRPE LIKDGKFGAY MQVHIQNDGP VTIELESPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.268 176.300 -0.054 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.054 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 K N 2.191 122.546 120.400 -0.076 0.000 2.375 2 K HA 0.940 5.261 4.320 0.001 0.000 0.249 2 K C -1.460 175.092 176.600 -0.080 0.000 0.942 2 K CA -0.845 55.401 56.287 -0.069 0.000 0.806 2 K CB 2.504 34.959 32.500 -0.075 0.000 1.227 2 K HN 0.699 nan 8.250 nan 0.000 0.430 3 A N 1.154 123.943 122.820 -0.052 0.000 2.515 3 A HA 0.544 4.864 4.320 0.001 0.000 0.298 3 A C -1.507 176.061 177.584 -0.027 0.000 1.059 3 A CA -0.733 51.277 52.037 -0.046 0.000 0.698 3 A CB 1.902 20.895 19.000 -0.012 0.000 1.289 3 A HN 0.412 nan 8.150 nan 0.000 0.404 4 V N 2.976 122.874 119.914 -0.026 0.000 2.370 4 V HA 0.660 4.781 4.120 0.001 0.000 0.283 4 V C -0.979 175.121 176.094 0.009 0.000 1.023 4 V CA -0.332 61.961 62.300 -0.012 0.000 0.857 4 V CB 1.251 33.062 31.823 -0.020 0.000 0.985 4 V HN 0.755 nan 8.190 nan 0.000 0.443 5 V N 7.336 127.261 119.914 0.018 0.000 2.370 5 V HA 0.512 4.633 4.120 0.001 0.000 0.283 5 V C -0.121 175.989 176.094 0.026 0.000 1.023 5 V CA -0.449 61.873 62.300 0.037 0.000 0.857 5 V CB 1.451 33.301 31.823 0.046 0.000 0.985 5 V HN 0.951 nan 8.190 nan 0.000 0.443 6 Q N 3.534 123.356 119.800 0.037 0.000 2.331 6 Q HA 0.482 4.822 4.340 0.001 0.000 0.267 6 Q C -0.308 175.715 176.000 0.038 0.000 1.006 6 Q CA -0.668 55.152 55.803 0.028 0.000 0.818 6 Q CB 2.627 31.382 28.738 0.029 0.000 1.276 6 Q HN 0.625 nan 8.270 nan 0.000 0.450 7 R N 1.910 122.413 120.500 0.004 0.000 2.442 7 R HA 0.311 4.652 4.340 0.001 0.000 0.291 7 R C -0.538 175.791 176.300 0.049 0.000 1.069 7 R CA -0.140 55.960 56.100 -0.000 0.000 1.022 7 R CB 0.458 30.680 30.300 -0.130 0.000 0.976 7 R HN 0.493 nan 8.270 nan 0.000 0.443 8 V N 0.842 120.816 119.914 0.100 0.000 2.914 8 V HA 0.397 4.517 4.120 0.001 0.000 0.314 8 V C 0.598 176.715 176.094 0.037 0.000 1.084 8 V CA -0.271 62.066 62.300 0.061 0.000 0.963 8 V CB 1.681 33.539 31.823 0.058 0.000 1.025 8 V HN 0.923 nan 8.190 nan 0.000 0.432 9 T N 0.699 115.257 114.554 0.008 0.000 3.051 9 T HA 0.302 4.652 4.350 0.001 0.000 0.255 9 T C 0.629 175.305 174.700 -0.040 0.000 1.085 9 T CA 0.739 62.821 62.100 -0.031 0.000 1.109 9 T CB -0.158 68.695 68.868 -0.024 0.000 0.921 9 T HN 1.068 nan 8.240 nan 0.000 0.488 10 R N -0.607 119.887 120.500 -0.010 0.000 2.712 10 R HA 0.774 5.114 4.340 0.001 0.000 0.272 10 R C -1.953 174.360 176.300 0.022 0.000 1.032 10 R CA -0.998 55.099 56.100 -0.006 0.000 0.874 10 R CB 1.009 31.303 30.300 -0.011 0.000 1.256 10 R HN 0.147 nan 8.270 nan 0.000 0.468 11 A N 0.592 123.428 122.820 0.027 0.000 2.604 11 A HA 0.783 5.103 4.320 0.001 0.000 0.295 11 A C -1.230 176.378 177.584 0.040 0.000 1.067 11 A CA -0.199 51.869 52.037 0.052 0.000 0.683 11 A CB 1.948 20.985 19.000 0.062 0.000 1.281 11 A HN 1.200 nan 8.150 nan 0.000 0.407 12 S N -0.603 115.130 115.700 0.055 0.000 2.596 12 S HA 0.817 5.288 4.470 0.001 0.000 0.270 12 S C -1.387 173.247 174.600 0.056 0.000 1.155 12 S CA -0.656 57.553 58.200 0.015 0.000 0.827 12 S CB 1.381 64.531 63.200 -0.084 0.000 1.130 12 S HN 1.522 nan 8.310 nan 0.000 0.467 13 V N 1.356 121.287 119.914 0.028 0.000 2.588 13 V HA 0.692 4.813 4.120 0.001 0.000 0.304 13 V C -0.478 175.622 176.094 0.010 0.000 1.042 13 V CA -0.391 61.940 62.300 0.051 0.000 0.877 13 V CB 1.901 33.755 31.823 0.051 0.000 0.996 13 V HN 1.059 nan 8.190 nan 0.000 0.425 14 T N 3.838 118.407 114.554 0.025 0.000 2.829 14 T HA 0.700 5.050 4.350 0.001 0.000 0.280 14 T C -0.631 174.046 174.700 -0.039 0.000 0.999 14 T CA -0.464 61.628 62.100 -0.013 0.000 0.983 14 T CB 1.822 70.692 68.868 0.003 0.000 0.968 14 T HN 0.378 nan 8.240 nan 0.000 0.446 15 V N 1.966 121.858 119.914 -0.036 0.000 2.531 15 V HA 0.652 4.773 4.120 0.001 0.000 0.301 15 V C 0.958 177.034 176.094 -0.030 0.000 1.034 15 V CA -0.424 61.848 62.300 -0.046 0.000 0.865 15 V CB 1.274 33.096 31.823 -0.002 0.000 0.995 15 V HN 1.204 nan 8.190 nan 0.000 0.424 16 G N 3.359 112.135 108.800 -0.038 0.000 2.258 16 G HA2 0.044 4.005 3.960 0.001 0.000 0.274 16 G HA3 0.044 4.005 3.960 0.001 0.000 0.274 16 G C 1.211 176.106 174.900 -0.009 0.000 1.021 16 G CA 0.977 46.074 45.100 -0.005 0.000 0.798 16 G HN 2.365 nan 8.290 nan 0.000 0.507 17 G N -1.422 107.364 108.800 -0.024 0.000 2.217 17 G HA2 -0.147 3.814 3.960 0.001 0.000 0.246 17 G HA3 -0.147 3.814 3.960 0.001 0.000 0.246 17 G C 0.140 175.030 174.900 -0.018 0.000 0.990 17 G CA 1.075 46.167 45.100 -0.014 0.000 0.627 17 G HN 1.471 nan 8.290 nan 0.000 0.522 18 E N 0.718 120.907 120.200 -0.018 0.000 2.156 18 E HA 0.573 4.923 4.350 0.001 0.000 0.279 18 E C 0.253 176.836 176.600 -0.030 0.000 0.965 18 E CA -0.590 55.797 56.400 -0.020 0.000 0.789 18 E CB 0.764 30.459 29.700 -0.009 0.000 1.098 18 E HN 0.343 nan 8.360 nan 0.000 0.397 19 Q N 4.646 124.418 119.800 -0.045 0.000 2.300 19 Q HA 0.137 4.477 4.340 0.001 0.000 0.262 19 Q C 0.542 176.525 176.000 -0.029 0.000 1.109 19 Q CA 0.084 55.852 55.803 -0.058 0.000 0.905 19 Q CB 0.252 28.937 28.738 -0.089 0.000 1.280 19 Q HN 0.811 nan 8.270 nan 0.000 0.426 20 I N 0.028 120.591 120.570 -0.012 0.000 3.783 20 I HA 0.343 4.514 4.170 0.001 0.000 0.310 20 I C 0.267 176.393 176.117 0.015 0.000 1.274 20 I CA -0.352 60.953 61.300 0.007 0.000 1.294 20 I CB 0.763 38.776 38.000 0.022 0.000 1.051 20 I HN 0.324 nan 8.210 nan 0.000 0.435 21 S N 0.476 116.181 115.700 0.009 0.000 2.543 21 S HA 0.830 5.301 4.470 0.001 0.000 0.274 21 S C -1.390 173.214 174.600 0.007 0.000 1.149 21 S CA 0.043 58.255 58.200 0.020 0.000 0.866 21 S CB 1.691 64.919 63.200 0.046 0.000 1.111 21 S HN 0.595 nan 8.310 nan 0.000 0.457 22 A N 2.846 125.671 122.820 0.008 0.000 2.589 22 A HA 0.813 5.134 4.320 0.001 0.000 0.296 22 A C -1.100 176.490 177.584 0.009 0.000 1.062 22 A CA -0.671 51.367 52.037 0.002 0.000 0.686 22 A CB 0.876 19.863 19.000 -0.021 0.000 1.282 22 A HN 1.482 nan 8.150 nan 0.000 0.404 23 I N -0.784 119.794 120.570 0.013 0.000 3.108 23 I HA 0.963 5.134 4.170 0.001 0.000 0.312 23 I C 0.542 176.651 176.117 -0.012 0.000 1.095 23 I CA -0.759 60.546 61.300 0.008 0.000 1.000 23 I CB 1.919 39.938 38.000 0.031 0.000 1.229 23 I HN 0.744 nan 8.210 nan 0.000 0.454 24 G N 1.729 110.509 108.800 -0.034 0.000 2.975 24 G HA2 0.399 4.360 3.960 0.001 0.000 0.159 24 G HA3 0.399 4.360 3.960 0.001 0.000 0.159 24 G C -0.219 174.607 174.900 -0.123 0.000 1.525 24 G CA -0.976 44.080 45.100 -0.073 0.000 1.075 24 G HN 0.665 nan 8.290 nan 0.000 0.574 25 R N -0.010 120.332 120.500 -0.263 0.000 2.570 25 R HA 0.457 4.797 4.340 0.001 0.000 0.277 25 R C 0.532 176.580 176.300 -0.420 0.000 1.039 25 R CA 1.034 56.862 56.100 -0.454 0.000 1.065 25 R CB 0.494 30.240 30.300 -0.924 0.000 0.964 25 R HN 0.812 nan 8.270 nan 0.000 0.428 26 G N 2.290 111.029 108.800 -0.102 0.000 2.564 26 G HA2 0.157 4.118 3.960 0.001 0.000 0.139 26 G HA3 0.157 4.118 3.960 0.001 0.000 0.139 26 G C -1.311 173.833 174.900 0.407 0.000 1.147 26 G CA -0.590 44.636 45.100 0.209 0.000 1.031 26 G HN 0.588 nan 8.290 nan 0.000 0.482 27 I N -1.889 118.870 120.570 0.315 0.000 2.647 27 I HA 0.728 4.898 4.170 0.001 0.000 0.295 27 I C -0.508 175.709 176.117 0.165 0.000 1.078 27 I CA -1.137 60.304 61.300 0.236 0.000 1.048 27 I CB 2.079 40.222 38.000 0.239 0.000 1.239 27 I HN 0.679 nan 8.210 nan 0.000 0.421 28 C N 6.135 125.509 119.300 0.123 0.000 2.273 28 C HA 0.742 5.203 4.460 0.001 0.000 0.328 28 C C 0.049 175.098 174.990 0.099 0.000 1.275 28 C CA -0.118 58.963 59.018 0.106 0.000 1.704 28 C CB 0.374 28.162 27.740 0.081 0.000 2.326 28 C HN 0.641 nan 8.230 nan 0.000 0.517 29 V N 8.257 128.240 119.914 0.115 0.000 2.347 29 V HA 0.378 4.498 4.120 0.001 0.000 0.280 29 V C -0.052 176.080 176.094 0.063 0.000 1.021 29 V CA -0.267 62.093 62.300 0.101 0.000 0.847 29 V CB 1.336 33.252 31.823 0.155 0.000 0.990 29 V HN 0.761 nan 8.190 nan 0.000 0.444 30 L N 6.010 127.243 121.223 0.017 0.000 2.257 30 L HA 0.498 4.838 4.340 0.001 0.000 0.290 30 L C -0.392 176.429 176.870 -0.083 0.000 1.044 30 L CA -0.141 54.681 54.840 -0.030 0.000 0.810 30 L CB 1.235 43.274 42.059 -0.034 0.000 1.193 30 L HN 0.404 nan 8.230 nan 0.000 0.425 31 L N 3.483 124.621 121.223 -0.142 0.000 2.325 31 L HA 0.663 5.004 4.340 0.001 0.000 0.281 31 L C -0.137 176.546 176.870 -0.312 0.000 1.004 31 L CA -0.130 54.576 54.840 -0.223 0.000 0.823 31 L CB 1.657 43.539 42.059 -0.295 0.000 1.236 31 L HN 0.636 nan 8.230 nan 0.000 0.415 32 G N 6.561 115.201 108.800 -0.266 0.000 2.468 32 G HA2 0.449 4.409 3.960 0.001 0.000 0.315 32 G HA3 0.449 4.409 3.960 0.001 0.000 0.315 32 G C -0.335 174.431 174.900 -0.223 0.000 1.203 32 G CA -0.485 44.441 45.100 -0.292 0.000 0.962 32 G HN 0.465 nan 8.290 nan 0.000 0.476 33 I N 2.126 122.550 120.570 -0.245 0.000 2.416 33 I HA 0.227 4.398 4.170 0.001 0.000 0.288 33 I C 0.489 176.565 176.117 -0.069 0.000 1.051 33 I CA -0.127 61.099 61.300 -0.124 0.000 1.375 33 I CB 0.914 38.884 38.000 -0.049 0.000 1.407 33 I HN 0.228 nan 8.210 nan 0.000 0.516 34 S N 5.877 121.512 115.700 -0.108 0.000 2.690 34 S HA 0.455 4.926 4.470 0.001 0.000 0.291 34 S C 1.375 175.900 174.600 -0.125 0.000 1.138 34 S CA -0.788 57.357 58.200 -0.092 0.000 1.013 34 S CB 2.222 65.366 63.200 -0.094 0.000 1.053 34 S HN 0.546 nan 8.310 nan 0.000 0.539 35 L N 0.985 122.151 121.223 -0.096 0.000 2.051 35 L HA -0.153 4.188 4.340 0.001 0.000 0.214 35 L C 1.730 178.532 176.870 -0.114 0.000 1.076 35 L CA 1.428 56.213 54.840 -0.092 0.000 0.758 35 L CB -0.118 41.899 42.059 -0.071 0.000 0.890 35 L HN 0.656 nan 8.230 nan 0.000 0.433 36 E N -0.452 119.688 120.200 -0.100 0.000 2.444 36 E HA 0.056 4.407 4.350 0.001 0.000 0.191 36 E C -0.365 176.191 176.600 -0.075 0.000 1.041 36 E CA -0.063 56.295 56.400 -0.071 0.000 0.883 36 E CB -0.044 29.630 29.700 -0.043 0.000 1.024 36 E HN 0.368 nan 8.360 nan 0.000 0.470 37 D N 1.057 121.363 120.400 -0.157 0.000 2.443 37 D HA 0.089 4.730 4.640 0.001 0.000 0.239 37 D C 0.142 176.446 176.300 0.007 0.000 1.136 37 D CA 0.782 54.703 54.000 -0.132 0.000 0.879 37 D CB 1.046 41.691 40.800 -0.258 0.000 1.195 37 D HN -0.185 nan 8.370 nan 0.000 0.443 38 T N 1.108 115.781 114.554 0.199 0.000 2.907 38 T HA 0.077 4.427 4.350 0.001 0.000 0.290 38 T C 1.005 175.916 174.700 0.353 0.000 1.066 38 T CA -0.541 61.745 62.100 0.311 0.000 1.012 38 T CB 1.978 70.942 68.868 0.159 0.000 1.184 38 T HN 0.184 nan 8.240 nan 0.000 0.522 39 Q N 1.448 121.389 119.800 0.235 0.000 2.152 39 Q HA -0.173 4.167 4.340 0.001 0.000 0.206 39 Q C 1.965 178.046 176.000 0.135 0.000 0.985 39 Q CA 2.102 57.982 55.803 0.128 0.000 0.863 39 Q CB -0.230 28.532 28.738 0.039 0.000 0.904 39 Q HN 0.544 nan 8.270 nan 0.000 0.422 40 K N 0.130 120.608 120.400 0.130 0.000 2.032 40 K HA -0.190 4.131 4.320 0.001 0.000 0.209 40 K C 1.742 178.441 176.600 0.165 0.000 1.048 40 K CA 1.916 58.280 56.287 0.127 0.000 0.927 40 K CB -0.265 32.297 32.500 0.104 0.000 0.712 40 K HN 0.205 nan 8.250 nan 0.000 0.441 41 E N 0.463 120.757 120.200 0.156 0.000 2.106 41 E HA -0.094 4.257 4.350 0.001 0.000 0.192 41 E C 1.889 178.621 176.600 0.220 0.000 0.984 41 E CA 1.111 57.599 56.400 0.147 0.000 0.806 41 E CB -0.196 29.560 29.700 0.093 0.000 0.750 41 E HN 0.355 nan 8.360 nan 0.000 0.458 42 L N 0.642 122.018 121.223 0.255 0.000 1.989 42 L HA -0.260 4.081 4.340 0.001 0.000 0.211 42 L C 2.295 179.299 176.870 0.224 0.000 1.071 42 L CA 1.711 56.739 54.840 0.312 0.000 0.749 42 L CB -0.108 42.133 42.059 0.302 0.000 0.890 42 L HN 0.143 nan 8.230 nan 0.000 0.431 43 E N -1.183 119.106 120.200 0.149 0.000 2.058 43 E HA -0.304 4.047 4.350 0.001 0.000 0.194 43 E C 2.206 178.863 176.600 0.095 0.000 0.997 43 E CA 1.306 57.753 56.400 0.078 0.000 0.801 43 E CB -0.104 29.630 29.700 0.057 0.000 0.746 43 E HN 0.511 nan 8.360 nan 0.000 0.450 44 H N -0.260 118.848 119.070 0.063 0.000 2.352 44 H HA -0.165 4.391 4.556 0.001 0.000 0.299 44 H C 2.105 177.478 175.328 0.075 0.000 1.097 44 H CA 1.896 57.979 56.048 0.058 0.000 1.311 44 H CB 0.012 29.808 29.762 0.058 0.000 1.377 44 H HN 0.204 nan 8.280 nan 0.000 0.504 45 M N -0.012 119.764 119.600 0.295 0.000 2.156 45 M HA -0.095 4.385 4.480 0.001 0.000 0.264 45 M C 2.326 178.774 176.300 0.246 0.000 1.067 45 M CA 0.976 56.449 55.300 0.288 0.000 1.131 45 M CB -0.475 32.335 32.600 0.350 0.000 1.368 45 M HN 0.014 nan 8.290 nan 0.000 0.416 46 V N 0.283 120.283 119.914 0.144 0.000 2.255 46 V HA -0.322 3.799 4.120 0.001 0.000 0.247 46 V C 2.465 178.543 176.094 -0.028 0.000 1.051 46 V CA 2.247 64.507 62.300 -0.067 0.000 1.018 46 V CB -0.807 30.865 31.823 -0.252 0.000 0.641 46 V HN 0.475 nan 8.190 nan 0.000 0.445 47 R N -0.229 120.254 120.500 -0.028 0.000 2.096 47 R HA -0.208 4.132 4.340 0.001 0.000 0.240 47 R C 2.487 178.774 176.300 -0.021 0.000 1.139 47 R CA 1.914 57.983 56.100 -0.052 0.000 0.952 47 R CB -0.309 29.927 30.300 -0.107 0.000 0.854 47 R HN 0.503 nan 8.270 nan 0.000 0.436 48 K N 0.138 120.556 120.400 0.029 0.000 2.026 48 K HA -0.141 4.179 4.320 0.001 0.000 0.208 48 K C 2.118 178.753 176.600 0.058 0.000 1.048 48 K CA 1.467 57.789 56.287 0.058 0.000 0.929 48 K CB -0.179 32.392 32.500 0.120 0.000 0.713 48 K HN 0.163 nan 8.250 nan 0.000 0.439 49 I N 1.170 121.791 120.570 0.084 0.000 2.226 49 I HA -0.281 3.890 4.170 0.001 0.000 0.245 49 I C 2.106 178.251 176.117 0.047 0.000 1.100 49 I CA 1.190 62.547 61.300 0.094 0.000 1.374 49 I CB -0.146 37.952 38.000 0.163 0.000 1.057 49 I HN 0.116 nan 8.210 nan 0.000 0.413 50 L N 1.122 122.339 121.223 -0.009 0.000 2.291 50 L HA -0.142 4.199 4.340 0.001 0.000 0.214 50 L C 1.924 178.746 176.870 -0.080 0.000 1.120 50 L CA 0.893 55.675 54.840 -0.098 0.000 0.799 50 L CB -0.595 41.369 42.059 -0.158 0.000 0.925 50 L HN 0.506 nan 8.230 nan 0.000 0.446 51 N N -0.432 118.251 118.700 -0.028 0.000 2.254 51 N HA -0.029 4.712 4.740 0.001 0.000 0.190 51 N C 0.592 176.120 175.510 0.030 0.000 1.107 51 N CA -0.110 52.934 53.050 -0.011 0.000 0.869 51 N CB -0.039 38.436 38.487 -0.019 0.000 0.983 51 N HN 0.178 nan 8.380 nan 0.000 0.487 52 L N 1.975 123.226 121.223 0.046 0.000 2.615 52 L HA 0.057 4.398 4.340 0.001 0.000 0.271 52 L C 0.083 177.007 176.870 0.090 0.000 1.183 52 L CA 0.235 55.110 54.840 0.058 0.000 0.933 52 L CB 0.329 42.421 42.059 0.056 0.000 1.199 52 L HN 0.112 nan 8.230 nan 0.000 0.487 53 R N 4.305 124.865 120.500 0.099 0.000 3.266 53 R HA 0.100 4.441 4.340 0.001 0.000 0.224 53 R C 0.574 176.999 176.300 0.207 0.000 1.525 53 R CA -0.249 55.942 56.100 0.152 0.000 1.364 53 R CB 0.556 30.948 30.300 0.153 0.000 1.276 53 R HN 0.545 nan 8.270 nan 0.000 0.660 54 V N 2.033 121.984 119.914 0.063 0.000 3.643 54 V HA 0.186 4.306 4.120 0.001 0.000 0.280 54 V C -0.154 175.682 176.094 -0.429 0.000 1.351 54 V CA 0.510 62.764 62.300 -0.078 0.000 1.073 54 V CB 0.076 31.752 31.823 -0.244 0.000 0.863 54 V HN 0.339 nan 8.190 nan 0.000 0.436 55 F N 0.287 120.270 119.950 0.056 0.000 2.440 55 F HA 0.488 5.015 4.527 0.001 0.000 0.328 55 F C 0.764 176.522 175.800 -0.071 0.000 1.070 55 F CA -0.837 57.155 58.000 -0.013 0.000 1.011 55 F CB 0.822 39.837 39.000 0.026 0.000 1.226 55 F HN -0.086 nan 8.300 nan 0.000 0.491 56 E N 0.552 120.820 120.200 0.113 0.000 2.349 56 E HA 0.126 4.477 4.350 0.001 0.000 0.262 56 E C -0.762 175.874 176.600 0.061 0.000 1.088 56 E CA -0.730 55.696 56.400 0.043 0.000 0.899 56 E CB 0.647 30.367 29.700 0.035 0.000 1.044 56 E HN 0.531 nan 8.360 nan 0.000 0.420 57 D N 0.679 121.102 120.400 0.037 0.000 2.440 57 D HA -0.033 4.607 4.640 0.001 0.000 0.269 57 D C 0.493 176.801 176.300 0.012 0.000 1.249 57 D CA -0.200 53.811 54.000 0.018 0.000 1.055 57 D CB 0.425 41.234 40.800 0.015 0.000 1.104 57 D HN 0.210 nan 8.370 nan 0.000 0.561 58 E N -1.039 119.161 120.200 0.001 0.000 2.502 58 E HA 0.044 4.394 4.350 0.001 0.000 0.194 58 E C 0.877 177.480 176.600 0.006 0.000 1.062 58 E CA 0.216 56.617 56.400 0.002 0.000 0.867 58 E CB -0.038 29.658 29.700 -0.007 0.000 0.888 58 E HN 0.331 nan 8.360 nan 0.000 0.510 59 S N -0.534 115.170 115.700 0.006 0.000 2.540 59 S HA 0.245 4.716 4.470 0.001 0.000 0.218 59 S C 1.346 175.948 174.600 0.003 0.000 0.977 59 S CA 0.391 58.593 58.200 0.002 0.000 0.918 59 S CB 0.757 63.956 63.200 -0.002 0.000 0.806 59 S HN 0.423 nan 8.310 nan 0.000 0.496 60 G N 2.370 111.180 108.800 0.016 0.000 2.148 60 G HA2 -0.293 3.668 3.960 0.001 0.000 0.254 60 G HA3 -0.293 3.668 3.960 0.001 0.000 0.254 60 G C 0.014 174.933 174.900 0.031 0.000 0.981 60 G CA 0.126 45.246 45.100 0.032 0.000 0.670 60 G HN 0.480 nan 8.290 nan 0.000 0.528 61 K N 1.036 121.442 120.400 0.009 0.000 2.383 61 K HA 0.265 4.585 4.320 0.001 0.000 0.286 61 K C 0.619 177.238 176.600 0.032 0.000 1.051 61 K CA -0.498 55.782 56.287 -0.011 0.000 0.974 61 K CB 0.027 32.528 32.500 0.002 0.000 0.968 61 K HN 0.574 nan 8.250 nan 0.000 0.475 62 H N 2.877 121.823 119.070 -0.207 0.000 2.771 62 H HA -0.089 4.468 4.556 0.001 0.000 0.364 62 H C -0.301 174.814 175.328 -0.355 0.000 1.133 62 H CA 0.169 55.898 56.048 -0.532 0.000 1.423 62 H CB 0.338 29.610 29.762 -0.817 0.000 1.425 62 H HN 0.781 nan 8.280 nan 0.000 0.606 63 W N 0.521 121.886 121.300 0.109 0.000 5.361 63 W HA -0.251 4.410 4.660 0.001 0.000 0.385 63 W C 1.063 177.612 176.519 0.050 0.000 1.458 63 W CA 0.413 57.786 57.345 0.047 0.000 0.922 63 W CB -1.919 27.567 29.460 0.044 0.000 2.606 63 W HN 0.586 nan 8.180 nan 0.000 1.450 64 S N -2.356 113.449 115.700 0.175 0.000 2.589 64 S HA 0.242 4.712 4.470 0.001 0.000 0.235 64 S C 0.557 175.222 174.600 0.108 0.000 1.051 64 S CA -0.215 58.063 58.200 0.130 0.000 0.978 64 S CB 0.657 63.909 63.200 0.086 0.000 0.929 64 S HN 0.025 nan 8.310 nan 0.000 0.523 65 K N 2.418 122.899 120.400 0.134 0.000 2.422 65 K HA 0.524 4.844 4.320 0.001 0.000 0.251 65 K C -0.483 176.248 176.600 0.219 0.000 0.933 65 K CA -0.241 56.120 56.287 0.123 0.000 0.798 65 K CB 2.064 34.610 32.500 0.075 0.000 1.238 65 K HN 0.374 nan 8.250 nan 0.000 0.428 66 S N -0.153 115.634 115.700 0.145 0.000 2.681 66 S HA 0.150 4.621 4.470 0.001 0.000 0.270 66 S C 1.336 176.043 174.600 0.178 0.000 1.209 66 S CA -0.514 57.799 58.200 0.189 0.000 0.988 66 S CB 1.191 64.418 63.200 0.044 0.000 1.006 66 S HN 0.310 nan 8.310 nan 0.000 0.558 67 V N 1.267 121.314 119.914 0.222 0.000 2.324 67 V HA -0.209 3.912 4.120 0.001 0.000 0.250 67 V C 2.203 178.175 176.094 -0.202 0.000 1.060 67 V CA 2.482 64.786 62.300 0.007 0.000 1.042 67 V CB -0.867 31.048 31.823 0.154 0.000 0.650 67 V HN 0.875 nan 8.190 nan 0.000 0.450 68 M N -1.082 118.332 119.600 -0.311 0.000 2.200 68 M HA -0.086 4.395 4.480 0.001 0.000 0.265 68 M C 1.915 178.133 176.300 -0.136 0.000 1.066 68 M CA 1.749 56.840 55.300 -0.347 0.000 1.127 68 M CB -0.734 31.595 32.600 -0.451 0.000 1.379 68 M HN 0.298 nan 8.290 nan 0.000 0.420 69 D N 1.059 121.378 120.400 -0.135 0.000 2.133 69 D HA -0.148 4.493 4.640 0.001 0.000 0.195 69 D C 1.852 178.033 176.300 -0.199 0.000 0.997 69 D CA 1.252 55.182 54.000 -0.117 0.000 0.840 69 D CB -0.212 40.543 40.800 -0.075 0.000 0.947 69 D HN 0.226 nan 8.370 nan 0.000 0.452 70 K N 0.257 120.435 120.400 -0.369 0.000 2.400 70 K HA 0.035 4.356 4.320 0.001 0.000 0.194 70 K C 0.351 176.620 176.600 -0.553 0.000 1.033 70 K CA 0.101 55.972 56.287 -0.693 0.000 1.021 70 K CB 0.313 31.909 32.500 -1.505 0.000 0.808 70 K HN 0.118 nan 8.250 nan 0.000 0.505 71 Q N -0.295 119.376 119.800 -0.216 0.000 2.463 71 Q HA -0.230 4.110 4.340 0.001 0.000 0.299 71 Q C -0.652 175.433 176.000 0.141 0.000 1.353 71 Q CA 0.919 56.748 55.803 0.043 0.000 0.828 71 Q CB -2.532 26.216 28.738 0.016 0.000 1.157 71 Q HN 0.488 nan 8.270 nan 0.000 0.436 72 Y N -0.346 119.955 120.300 0.001 0.000 2.496 72 Y HA 0.362 4.913 4.550 0.001 0.000 0.325 72 Y C 1.337 177.293 175.900 0.094 0.000 1.271 72 Y CA -1.120 56.941 58.100 -0.064 0.000 1.368 72 Y CB 1.068 39.332 38.460 -0.327 0.000 1.415 72 Y HN 0.032 nan 8.280 nan 0.000 0.527 73 E N 0.771 121.104 120.200 0.222 0.000 2.232 73 E HA 0.493 4.843 4.350 0.001 0.000 0.265 73 E C -1.362 175.363 176.600 0.208 0.000 1.001 73 E CA -0.642 55.863 56.400 0.175 0.000 0.870 73 E CB 1.995 31.741 29.700 0.077 0.000 1.175 73 E HN 0.331 nan 8.360 nan 0.000 0.407 74 I N 2.303 122.991 120.570 0.197 0.000 2.499 74 I HA 0.226 4.397 4.170 0.001 0.000 0.288 74 I C -1.308 174.902 176.117 0.156 0.000 1.048 74 I CA -0.924 60.495 61.300 0.198 0.000 1.062 74 I CB 1.516 39.657 38.000 0.236 0.000 1.238 74 I HN 0.225 nan 8.210 nan 0.000 0.426 75 L N 7.536 128.848 121.223 0.147 0.000 2.298 75 L HA 0.545 4.886 4.340 0.001 0.000 0.284 75 L C -0.883 176.084 176.870 0.161 0.000 1.013 75 L CA -0.097 54.824 54.840 0.136 0.000 0.824 75 L CB 1.225 43.348 42.059 0.107 0.000 1.221 75 L HN 0.755 nan 8.230 nan 0.000 0.418 76 C N 5.806 125.225 119.300 0.198 0.000 2.322 76 C HA 0.868 5.329 4.460 0.001 0.000 0.324 76 C C -0.522 174.641 174.990 0.288 0.000 1.284 76 C CA -0.369 58.799 59.018 0.250 0.000 1.606 76 C CB 0.582 28.519 27.740 0.328 0.000 2.251 76 C HN 0.682 nan 8.230 nan 0.000 0.502 77 V N 6.214 126.246 119.914 0.196 0.000 2.656 77 V HA 0.498 4.619 4.120 0.001 0.000 0.307 77 V C 0.181 176.231 176.094 -0.074 0.000 1.051 77 V CA -0.429 61.930 62.300 0.098 0.000 0.893 77 V CB 2.252 34.100 31.823 0.042 0.000 0.999 77 V HN 0.992 nan 8.190 nan 0.000 0.426 78 S N 3.386 118.861 115.700 -0.374 0.000 2.549 78 S HA 0.526 4.996 4.470 0.001 0.000 0.279 78 S C -0.388 173.955 174.600 -0.428 0.000 1.321 78 S CA -0.435 57.386 58.200 -0.632 0.000 1.054 78 S CB 1.102 63.749 63.200 -0.921 0.000 0.899 78 S HN 0.802 nan 8.310 nan 0.000 0.497 79 Q N 1.600 121.100 119.800 -0.499 0.000 2.709 79 Q HA 0.427 4.768 4.340 0.001 0.000 0.232 79 Q C -1.229 174.585 176.000 -0.311 0.000 0.856 79 Q CA -0.364 55.279 55.803 -0.267 0.000 0.788 79 Q CB 0.217 28.866 28.738 -0.149 0.000 1.386 79 Q HN 0.672 nan 8.270 nan 0.000 0.453 80 F N 0.197 120.134 119.950 -0.023 0.000 2.780 80 F HA 0.041 4.569 4.527 0.001 0.000 0.299 80 F C 2.019 177.787 175.800 -0.054 0.000 1.146 80 F CA 1.089 59.110 58.000 0.035 0.000 1.428 80 F CB 0.299 39.403 39.000 0.173 0.000 1.115 80 F HN 0.609 nan 8.300 nan 0.000 0.583 81 T N -2.504 112.072 114.554 0.037 0.000 3.160 81 T HA 0.011 4.361 4.350 0.001 0.000 0.257 81 T C 1.698 176.290 174.700 -0.181 0.000 1.147 81 T CA 0.446 62.433 62.100 -0.189 0.000 1.064 81 T CB -0.528 68.288 68.868 -0.087 0.000 0.949 81 T HN 0.320 nan 8.240 nan 0.000 0.526 82 L N 0.267 121.413 121.223 -0.128 0.000 2.549 82 L HA 0.046 4.386 4.340 0.001 0.000 0.229 82 L C 1.353 178.155 176.870 -0.114 0.000 1.158 82 L CA 0.347 55.119 54.840 -0.113 0.000 0.842 82 L CB -0.494 41.502 42.059 -0.105 0.000 0.952 82 L HN 0.356 nan 8.230 nan 0.000 0.452 83 Q N -0.470 119.248 119.800 -0.138 0.000 2.492 83 Q HA 0.079 4.419 4.340 0.001 0.000 0.238 83 Q C 0.026 175.964 176.000 -0.104 0.000 1.045 83 Q CA -0.157 55.574 55.803 -0.120 0.000 0.934 83 Q CB 0.774 29.433 28.738 -0.131 0.000 1.276 83 Q HN 0.164 nan 8.270 nan 0.000 0.521 84 C N 1.303 120.559 119.300 -0.073 0.000 2.634 84 C HA 0.058 4.519 4.460 0.001 0.000 0.418 84 C C 2.254 177.220 174.990 -0.040 0.000 1.373 84 C CA -0.533 58.455 59.018 -0.050 0.000 1.756 84 C CB -0.514 27.207 27.740 -0.031 0.000 2.589 84 C HN 0.637 nan 8.230 nan 0.000 0.602 85 V N 4.097 123.985 119.914 -0.043 0.000 2.374 85 V HA 0.064 4.185 4.120 0.001 0.000 0.241 85 V C 2.029 178.113 176.094 -0.017 0.000 1.034 85 V CA 2.178 64.456 62.300 -0.036 0.000 1.037 85 V CB -1.331 30.465 31.823 -0.044 0.000 0.682 85 V HN 1.195 nan 8.190 nan 0.000 0.463 86 L N -1.109 120.104 121.223 -0.017 0.000 4.932 86 L HA -0.329 4.012 4.340 0.001 0.000 0.053 86 L C 1.028 177.891 176.870 -0.012 0.000 3.391 86 L CA 2.347 57.180 54.840 -0.011 0.000 1.344 86 L CB -2.107 nan 42.059 nan 0.000 3.088 86 L HN 0.497 nan 8.230 nan 0.000 0.942 87 K N 1.772 122.166 120.400 -0.010 0.000 2.202 87 K HA 0.497 4.817 4.320 0.001 0.000 0.264 87 K C 0.607 177.199 176.600 -0.014 0.000 1.010 87 K CA 0.846 57.126 56.287 -0.012 0.000 0.940 87 K CB 0.460 32.952 32.500 -0.013 0.000 0.983 87 K HN 3.040 nan 8.250 nan 0.000 0.475 88 G N 2.125 110.916 108.800 -0.014 0.000 2.814 88 G HA2 -0.208 3.753 3.960 0.001 0.000 0.677 88 G HA3 -0.208 3.753 3.960 0.001 0.000 0.677 88 G C -0.567 174.326 174.900 -0.012 0.000 1.429 88 G CA -0.477 44.615 45.100 -0.013 0.000 0.868 88 G HN 0.739 nan 8.290 nan 0.000 0.553 89 N N 1.512 120.206 118.700 -0.009 0.000 2.644 89 N HA 0.268 5.008 4.740 0.001 0.000 0.313 89 N C 0.159 175.666 175.510 -0.006 0.000 1.863 89 N CA 0.434 53.478 53.050 -0.009 0.000 0.918 89 N CB 0.753 39.236 38.487 -0.007 0.000 1.320 89 N HN 0.949 nan 8.380 nan 0.000 0.490 90 K N -1.433 118.960 120.400 -0.011 0.000 2.809 90 K HA 0.396 4.717 4.320 0.001 0.000 0.293 90 K C -3.497 173.080 176.600 -0.039 0.000 1.061 90 K CA -1.108 55.174 56.287 -0.008 0.000 0.837 90 K CB 0.305 32.819 32.500 0.023 0.000 1.524 90 K HN -0.270 nan 8.250 nan 0.000 0.370 91 P HA 0.172 nan 4.420 nan 0.000 0.269 91 P C -1.052 176.228 177.300 -0.033 0.000 1.215 91 P CA 0.463 63.433 63.100 -0.217 0.000 0.780 91 P CB 0.081 31.383 31.700 -0.664 0.000 0.898 92 D N 0.127 120.538 120.400 0.018 0.000 2.800 92 D HA -0.146 4.494 4.640 0.001 0.000 0.248 92 D C -0.349 175.861 176.300 -0.151 0.000 1.091 92 D CA 0.607 54.606 54.000 -0.003 0.000 0.746 92 D CB -1.782 39.003 40.800 -0.026 0.000 1.062 92 D HN 0.305 nan 8.370 nan 0.000 0.431 93 F N -0.862 119.153 119.950 0.109 0.000 2.721 93 F HA 0.130 4.657 4.527 0.001 0.000 0.301 93 F C 2.188 178.037 175.800 0.081 0.000 1.096 93 F CA 0.250 58.294 58.000 0.073 0.000 1.308 93 F CB -0.013 39.007 39.000 0.033 0.000 1.086 93 F HN 0.359 nan 8.300 nan 0.000 0.587 94 H N -1.011 118.137 119.070 0.130 0.000 2.457 94 H HA -0.038 4.518 4.556 0.001 0.000 0.294 94 H C 1.619 176.978 175.328 0.052 0.000 1.064 94 H CA 1.617 57.713 56.048 0.080 0.000 1.330 94 H CB -0.338 29.453 29.762 0.049 0.000 1.395 94 H HN 0.286 nan 8.280 nan 0.000 0.541 95 L N 0.554 121.486 121.223 -0.486 0.000 2.558 95 L HA 0.321 4.661 4.340 0.001 0.000 0.225 95 L C 1.023 177.819 176.870 -0.124 0.000 1.128 95 L CA -0.087 54.532 54.840 -0.368 0.000 0.868 95 L CB -0.116 41.701 42.059 -0.402 0.000 1.006 95 L HN 0.381 nan 8.230 nan 0.000 0.454 96 A N 0.771 123.586 122.820 -0.008 0.000 2.401 96 A HA 0.245 4.565 4.320 0.001 0.000 0.259 96 A C 0.164 177.813 177.584 0.109 0.000 1.103 96 A CA -0.312 51.791 52.037 0.110 0.000 0.789 96 A CB 0.347 19.516 19.000 0.283 0.000 1.035 96 A HN 0.219 nan 8.150 nan 0.000 0.491 97 M N 3.679 123.347 119.600 0.112 0.000 2.238 97 M HA 0.191 4.672 4.480 0.001 0.000 0.350 97 M C -2.145 174.223 176.300 0.115 0.000 1.321 97 M CA -1.320 54.023 55.300 0.071 0.000 1.097 97 M CB 0.312 32.910 32.600 -0.004 0.000 1.713 97 M HN 0.338 nan 8.290 nan 0.000 0.455 98 P HA -0.025 nan 4.420 nan 0.000 0.265 98 P C 0.193 177.493 177.300 0.001 0.000 1.187 98 P CA 0.231 63.331 63.100 -0.001 0.000 0.766 98 P CB 0.436 32.141 31.700 0.007 0.000 0.820 99 T N 0.944 115.421 114.554 -0.128 0.000 2.869 99 T HA -0.203 4.147 4.350 0.001 0.000 0.270 99 T C 1.511 176.279 174.700 0.113 0.000 1.082 99 T CA 1.572 63.600 62.100 -0.119 0.000 1.123 99 T CB -0.291 68.406 68.868 -0.285 0.000 0.856 99 T HN 0.552 nan 8.240 nan 0.000 0.499 100 E N 0.617 120.855 120.200 0.063 0.000 2.007 100 E HA -0.144 4.207 4.350 0.001 0.000 0.194 100 E C 2.466 179.125 176.600 0.099 0.000 0.999 100 E CA 1.173 57.616 56.400 0.070 0.000 0.811 100 E CB 0.037 29.764 29.700 0.045 0.000 0.762 100 E HN 0.484 nan 8.360 nan 0.000 0.450 101 Q N -0.183 119.692 119.800 0.126 0.000 2.311 101 Q HA 0.040 4.381 4.340 0.001 0.000 0.203 101 Q C 2.015 178.200 176.000 0.307 0.000 0.954 101 Q CA 1.049 56.970 55.803 0.196 0.000 0.885 101 Q CB -0.071 28.784 28.738 0.194 0.000 0.963 101 Q HN 0.278 nan 8.270 nan 0.000 0.471 102 A N 1.941 124.930 122.820 0.281 0.000 1.969 102 A HA -0.211 4.109 4.320 0.001 0.000 0.218 102 A C 2.054 179.872 177.584 0.391 0.000 1.169 102 A CA 1.448 53.722 52.037 0.395 0.000 0.635 102 A CB -0.481 18.894 19.000 0.626 0.000 0.810 102 A HN 0.486 nan 8.150 nan 0.000 0.445 103 E N -0.391 119.903 120.200 0.156 0.000 2.110 103 E HA -0.114 4.236 4.350 0.001 0.000 0.193 103 E C 2.022 178.583 176.600 -0.065 0.000 0.988 103 E CA 1.015 57.218 56.400 -0.328 0.000 0.804 103 E CB -0.398 28.921 29.700 -0.635 0.000 0.745 103 E HN 0.514 nan 8.360 nan 0.000 0.458 104 G N -0.023 108.813 108.800 0.059 0.000 2.418 104 G HA2 -0.246 3.714 3.960 0.001 0.000 0.217 104 G HA3 -0.246 3.714 3.960 0.001 0.000 0.217 104 G C 1.232 176.171 174.900 0.066 0.000 1.158 104 G CA 0.562 45.689 45.100 0.045 0.000 0.771 104 G HN 0.234 nan 8.290 nan 0.000 0.545 105 F N -0.562 119.442 119.950 0.091 0.000 2.134 105 F HA 0.009 4.536 4.527 0.000 0.000 0.299 105 F C 2.370 178.276 175.800 0.177 0.000 1.097 105 F CA 1.189 59.266 58.000 0.128 0.000 1.264 105 F CB -0.505 38.578 39.000 0.138 0.000 1.001 105 F HN 0.190 nan 8.300 nan 0.000 0.479 106 Y N 1.328 121.777 120.300 0.250 0.000 2.145 106 Y HA -0.261 4.289 4.550 0.001 0.000 0.286 106 Y C 2.287 178.302 175.900 0.191 0.000 1.145 106 Y CA 1.802 60.015 58.100 0.189 0.000 1.148 106 Y CB -0.791 37.780 38.460 0.184 0.000 0.981 106 Y HN -0.045 nan 8.280 nan 0.000 0.507 107 N N -0.462 118.246 118.700 0.014 0.000 2.166 107 N HA -0.167 4.573 4.740 0.001 0.000 0.186 107 N C 2.116 177.589 175.510 -0.062 0.000 1.019 107 N CA 1.428 54.428 53.050 -0.084 0.000 0.856 107 N CB -0.618 37.850 38.487 -0.030 0.000 0.993 107 N HN 0.293 nan 8.380 nan 0.000 0.426 108 S N 0.388 116.076 115.700 -0.020 0.000 2.383 108 S HA -0.100 4.370 4.470 0.001 0.000 0.229 108 S C 1.652 176.257 174.600 0.008 0.000 1.030 108 S CA 0.671 58.850 58.200 -0.035 0.000 1.002 108 S CB -0.297 62.846 63.200 -0.095 0.000 0.829 108 S HN 0.397 nan 8.310 nan 0.000 0.467 109 F N 1.794 121.697 119.950 -0.079 0.000 2.146 109 F HA -0.026 4.501 4.527 0.001 0.000 0.298 109 F C 1.742 177.477 175.800 -0.108 0.000 1.096 109 F CA 1.265 59.230 58.000 -0.058 0.000 1.275 109 F CB -0.203 38.790 39.000 -0.011 0.000 1.008 109 F HN 0.121 nan 8.300 nan 0.000 0.480 110 L N 0.524 121.726 121.223 -0.035 0.000 2.056 110 L HA -0.192 4.149 4.340 0.001 0.000 0.207 110 L C 2.585 179.379 176.870 -0.126 0.000 1.078 110 L CA 1.820 56.594 54.840 -0.110 0.000 0.749 110 L CB -1.021 40.943 42.059 -0.159 0.000 0.901 110 L HN 0.305 nan 8.230 nan 0.000 0.433 111 E N -0.585 119.551 120.200 -0.106 0.000 2.110 111 E HA -0.268 4.083 4.350 0.001 0.000 0.193 111 E C 2.102 178.638 176.600 -0.106 0.000 0.988 111 E CA 0.822 57.169 56.400 -0.088 0.000 0.804 111 E CB -0.275 29.385 29.700 -0.068 0.000 0.745 111 E HN 0.412 nan 8.360 nan 0.000 0.458 112 Q N 0.469 120.180 119.800 -0.148 0.000 2.079 112 Q HA -0.093 4.248 4.340 0.001 0.000 0.200 112 Q C 2.270 178.155 176.000 -0.192 0.000 0.974 112 Q CA 0.760 56.463 55.803 -0.166 0.000 0.840 112 Q CB -0.284 28.340 28.738 -0.191 0.000 0.898 112 Q HN 0.365 nan 8.270 nan 0.000 0.430 113 L N 0.974 122.024 121.223 -0.289 0.000 2.012 113 L HA -0.211 4.130 4.340 0.001 0.000 0.210 113 L C 2.314 179.152 176.870 -0.053 0.000 1.073 113 L CA 1.787 56.499 54.840 -0.213 0.000 0.748 113 L CB -0.592 41.310 42.059 -0.262 0.000 0.891 113 L HN 0.236 nan 8.230 nan 0.000 0.431 114 R N -0.369 120.094 120.500 -0.063 0.000 2.066 114 R HA -0.202 4.138 4.340 0.001 0.000 0.232 114 R C 2.237 178.519 176.300 -0.030 0.000 1.131 114 R CA 1.526 57.604 56.100 -0.038 0.000 0.955 114 R CB -0.319 29.953 30.300 -0.048 0.000 0.851 114 R HN 0.349 nan 8.270 nan 0.000 0.432 115 K N 0.878 121.253 120.400 -0.041 0.000 2.097 115 K HA -0.139 4.182 4.320 0.001 0.000 0.206 115 K C 1.859 178.453 176.600 -0.011 0.000 1.049 115 K CA 1.979 58.247 56.287 -0.032 0.000 0.933 115 K CB -0.041 32.434 32.500 -0.042 0.000 0.717 115 K HN 0.277 nan 8.250 nan 0.000 0.442 116 T N -2.279 112.272 114.554 -0.005 0.000 3.057 116 T HA -0.020 4.331 4.350 0.001 0.000 0.254 116 T C 1.025 175.786 174.700 0.102 0.000 1.094 116 T CA -0.087 62.023 62.100 0.015 0.000 1.088 116 T CB -0.093 68.759 68.868 -0.026 0.000 0.934 116 T HN 0.232 nan 8.240 nan 0.000 0.497 117 Y N 1.773 122.041 120.300 -0.054 0.000 3.305 117 Y HA 0.656 5.207 4.550 0.001 0.000 0.323 117 Y C -0.461 175.421 175.900 -0.031 0.000 1.478 117 Y CA -2.180 55.897 58.100 -0.037 0.000 0.782 117 Y CB 0.806 39.247 38.460 -0.031 0.000 1.178 117 Y HN -0.096 nan 8.280 nan 0.000 0.810 118 R N 1.071 121.273 120.500 -0.496 0.000 2.388 118 R HA 0.290 4.630 4.340 0.001 0.000 0.314 118 R C -2.246 173.857 176.300 -0.328 0.000 0.959 118 R CA -1.690 54.139 56.100 -0.451 0.000 0.851 118 R CB 1.745 31.669 30.300 -0.627 0.000 1.168 118 R HN 0.276 nan 8.270 nan 0.000 0.472 119 P HA -0.213 nan 4.420 nan 0.000 0.216 119 P C 0.188 177.427 177.300 -0.103 0.000 1.150 119 P CA 1.306 64.342 63.100 -0.106 0.000 0.843 119 P CB 0.397 32.054 31.700 -0.071 0.000 0.787 120 E N -0.816 119.313 120.200 -0.118 0.000 2.418 120 E HA -0.038 4.313 4.350 0.001 0.000 0.197 120 E C 1.381 177.923 176.600 -0.097 0.000 1.026 120 E CA 0.627 56.973 56.400 -0.089 0.000 0.862 120 E CB -1.017 28.635 29.700 -0.080 0.000 0.799 120 E HN 0.299 nan 8.360 nan 0.000 0.518 121 L N 0.370 121.496 121.223 -0.162 0.000 2.667 121 L HA 0.333 4.674 4.340 0.001 0.000 0.232 121 L C 0.112 176.958 176.870 -0.040 0.000 1.138 121 L CA -0.133 54.628 54.840 -0.131 0.000 0.921 121 L CB 0.106 41.999 42.059 -0.277 0.000 1.180 121 L HN 0.067 nan 8.230 nan 0.000 0.487 122 I N 0.244 120.795 120.570 -0.031 0.000 2.406 122 I HA 0.329 4.499 4.170 0.001 0.000 0.290 122 I C -0.189 175.953 176.117 0.041 0.000 0.999 122 I CA -0.373 60.948 61.300 0.035 0.000 1.124 122 I CB 1.630 39.651 38.000 0.035 0.000 1.289 122 I HN -0.064 nan 8.210 nan 0.000 0.441 123 K N 5.049 125.493 120.400 0.073 0.000 2.443 123 K HA 0.529 4.849 4.320 0.001 0.000 0.251 123 K C -1.484 175.184 176.600 0.114 0.000 0.972 123 K CA -0.774 55.558 56.287 0.075 0.000 0.833 123 K CB 2.930 35.467 32.500 0.062 0.000 1.317 123 K HN 0.706 nan 8.250 nan 0.000 0.441 124 D N -0.705 119.770 120.400 0.126 0.000 2.592 124 D HA 0.390 5.031 4.640 0.001 0.000 0.263 124 D C 0.208 176.609 176.300 0.169 0.000 1.132 124 D CA -0.590 53.523 54.000 0.189 0.000 0.996 124 D CB 1.022 41.970 40.800 0.246 0.000 1.442 124 D HN 0.481 nan 8.370 nan 0.000 0.486 125 G N -0.484 108.434 108.800 0.195 0.000 2.873 125 G HA2 0.314 4.275 3.960 0.001 0.000 0.170 125 G HA3 0.314 4.275 3.960 0.001 0.000 0.170 125 G C -0.624 174.372 174.900 0.161 0.000 1.608 125 G CA -0.394 44.790 45.100 0.140 0.000 1.084 125 G HN 0.557 nan 8.290 nan 0.000 0.563 126 K N -0.475 120.007 120.400 0.137 0.000 2.656 126 K HA 0.296 4.616 4.320 0.001 0.000 0.241 126 K C 0.328 177.029 176.600 0.169 0.000 0.967 126 K CA -0.690 55.694 56.287 0.161 0.000 0.946 126 K CB 1.042 33.610 32.500 0.113 0.000 1.164 126 K HN 0.290 nan 8.250 nan 0.000 0.459 127 F N 3.252 123.263 119.950 0.101 0.000 2.063 127 F HA -0.236 4.291 4.527 0.001 0.000 0.298 127 F C 1.732 177.573 175.800 0.068 0.000 1.105 127 F CA 2.737 60.773 58.000 0.061 0.000 1.215 127 F CB -0.074 38.996 39.000 0.116 0.000 0.972 127 F HN 0.733 nan 8.300 nan 0.000 0.483 128 G N -0.320 108.624 108.800 0.239 0.000 2.432 128 G HA2 0.001 3.962 3.960 0.001 0.000 0.219 128 G HA3 0.001 3.962 3.960 0.001 0.000 0.219 128 G C 0.766 175.671 174.900 0.008 0.000 1.135 128 G CA 0.488 45.650 45.100 0.103 0.000 0.767 128 G HN 0.677 nan 8.290 nan 0.000 0.550 129 A N -0.840 122.002 122.820 0.036 0.000 2.304 129 A HA 0.505 4.826 4.320 0.001 0.000 0.271 129 A C -0.570 177.076 177.584 0.104 0.000 1.091 129 A CA -0.693 51.385 52.037 0.068 0.000 0.812 129 A CB 0.328 19.369 19.000 0.069 0.000 1.056 129 A HN 0.300 nan 8.150 nan 0.000 0.489 130 Y N 2.078 122.371 120.300 -0.013 0.000 2.584 130 Y HA 0.475 5.026 4.550 0.001 0.000 0.351 130 Y C -0.206 175.698 175.900 0.006 0.000 1.030 130 Y CA -0.520 57.574 58.100 -0.010 0.000 1.332 130 Y CB -0.151 38.305 38.460 -0.007 0.000 1.148 130 Y HN 0.522 nan 8.280 nan 0.000 0.528 131 M N 5.543 125.101 119.600 -0.069 0.000 2.436 131 M HA 0.352 4.833 4.480 0.001 0.000 0.331 131 M C -0.631 175.540 176.300 -0.214 0.000 1.135 131 M CA -0.913 54.302 55.300 -0.142 0.000 0.987 131 M CB 1.757 34.342 32.600 -0.024 0.000 1.687 131 M HN 0.388 nan 8.290 nan 0.000 0.445 132 Q N 2.503 122.196 119.800 -0.179 0.000 2.296 132 Q HA 0.382 4.723 4.340 0.001 0.000 0.257 132 Q C -1.012 175.018 176.000 0.049 0.000 0.942 132 Q CA -0.303 55.444 55.803 -0.092 0.000 0.939 132 Q CB 1.465 30.167 28.738 -0.060 0.000 1.198 132 Q HN 0.483 nan 8.270 nan 0.000 0.429 133 V N 4.369 124.289 119.914 0.009 0.000 2.311 133 V HA 0.175 4.295 4.120 0.001 0.000 0.275 133 V C 0.111 176.238 176.094 0.055 0.000 1.022 133 V CA -0.624 61.718 62.300 0.069 0.000 0.830 133 V CB 0.322 32.167 31.823 0.037 0.000 1.012 133 V HN 0.643 nan 8.190 nan 0.000 0.452 134 H N 5.871 124.936 119.070 -0.009 0.000 2.723 134 H HA 0.468 5.025 4.556 0.001 0.000 0.294 134 H C -0.577 174.753 175.328 0.003 0.000 1.079 134 H CA -0.142 55.902 56.048 -0.006 0.000 1.411 134 H CB 1.451 31.208 29.762 -0.009 0.000 1.439 134 H HN 0.481 nan 8.280 nan 0.000 0.474 135 I N 3.268 123.886 120.570 0.080 0.000 2.410 135 I HA 0.063 4.234 4.170 0.001 0.000 0.286 135 I C 0.037 176.180 176.117 0.043 0.000 1.009 135 I CA -0.352 60.983 61.300 0.057 0.000 1.111 135 I CB 2.088 40.108 38.000 0.035 0.000 1.262 135 I HN 0.462 nan 8.210 nan 0.000 0.443 136 Q N 6.094 125.920 119.800 0.044 0.000 2.571 136 Q HA 0.178 4.519 4.340 0.001 0.000 0.222 136 Q C -0.380 175.635 176.000 0.025 0.000 1.167 136 Q CA -0.476 55.345 55.803 0.030 0.000 0.966 136 Q CB 0.471 29.225 28.738 0.026 0.000 1.274 136 Q HN 0.509 nan 8.270 nan 0.000 0.552 137 N N 2.909 121.621 118.700 0.020 0.000 2.431 137 N HA -0.051 4.689 4.740 0.001 0.000 0.265 137 N C -1.177 174.339 175.510 0.011 0.000 1.184 137 N CA 0.155 53.216 53.050 0.017 0.000 0.943 137 N CB 0.935 39.431 38.487 0.014 0.000 1.080 137 N HN 0.526 nan 8.380 nan 0.000 0.477 138 D N 2.994 123.400 120.400 0.009 0.000 2.441 138 D HA 0.446 5.086 4.640 0.001 0.000 0.221 138 D C 0.814 177.102 176.300 -0.019 0.000 1.156 138 D CA 0.320 54.321 54.000 0.001 0.000 0.896 138 D CB -0.242 40.567 40.800 0.015 0.000 1.028 138 D HN 0.741 nan 8.370 nan 0.000 0.509 139 G N 4.185 112.975 108.800 -0.016 0.000 4.083 139 G HA2 -0.108 3.852 3.960 0.001 0.000 0.179 139 G HA3 -0.108 3.852 3.960 0.001 0.000 0.179 139 G C -1.862 173.038 174.900 -0.001 0.000 2.061 139 G CA -0.219 44.867 45.100 -0.024 0.000 1.122 139 G HN 0.582 nan 8.290 nan 0.000 0.350 140 P HA 0.697 nan 4.420 nan 0.000 0.274 140 P C -1.096 176.219 177.300 0.026 0.000 1.246 140 P CA -0.223 62.884 63.100 0.012 0.000 0.795 140 P CB 2.021 33.729 31.700 0.014 0.000 1.006 141 V N 1.021 120.949 119.914 0.023 0.000 2.525 141 V HA 0.407 4.528 4.120 0.001 0.000 0.299 141 V C -0.417 175.694 176.094 0.029 0.000 1.034 141 V CA -0.242 62.091 62.300 0.056 0.000 0.863 141 V CB 1.971 33.830 31.823 0.060 0.000 0.999 141 V HN 0.759 nan 8.190 nan 0.000 0.423 142 T N 6.185 120.754 114.554 0.025 0.000 2.928 142 T HA 0.650 5.001 4.350 0.001 0.000 0.296 142 T C -0.929 173.764 174.700 -0.012 0.000 1.000 142 T CA -0.384 61.719 62.100 0.005 0.000 0.989 142 T CB 1.518 70.387 68.868 0.001 0.000 1.005 142 T HN 0.283 nan 8.240 nan 0.000 0.442 143 I N 2.485 123.046 120.570 -0.014 0.000 2.545 143 I HA 0.397 4.567 4.170 0.001 0.000 0.292 143 I C 0.081 176.185 176.117 -0.020 0.000 1.040 143 I CA -0.878 60.405 61.300 -0.029 0.000 1.068 143 I CB 2.251 40.233 38.000 -0.029 0.000 1.251 143 I HN 0.680 nan 8.210 nan 0.000 0.424 144 E N 5.955 126.138 120.200 -0.028 0.000 2.197 144 E HA 0.618 4.969 4.350 0.001 0.000 0.281 144 E C -1.047 175.542 176.600 -0.019 0.000 0.995 144 E CA -0.530 55.855 56.400 -0.025 0.000 0.808 144 E CB 2.169 31.849 29.700 -0.032 0.000 1.093 144 E HN 0.363 nan 8.360 nan 0.000 0.394 145 L N 2.277 123.495 121.223 -0.009 0.000 2.342 145 L HA 0.549 4.890 4.340 0.001 0.000 0.271 145 L C -0.312 176.554 176.870 -0.008 0.000 1.008 145 L CA -0.656 54.186 54.840 0.003 0.000 0.818 145 L CB 1.963 44.041 42.059 0.032 0.000 1.296 145 L HN 0.535 nan 8.230 nan 0.000 0.427 146 E N 0.060 120.255 120.200 -0.008 0.000 2.291 146 E HA 0.204 4.555 4.350 0.001 0.000 0.276 146 E C -0.468 176.111 176.600 -0.035 0.000 0.896 146 E CA -0.137 56.247 56.400 -0.026 0.000 0.774 146 E CB 2.289 31.966 29.700 -0.038 0.000 1.227 146 E HN 0.528 nan 8.360 nan 0.000 0.413 147 S N 3.528 119.201 115.700 -0.044 0.000 2.412 147 S HA 0.127 4.597 4.470 0.001 0.000 0.223 147 S C -1.063 173.419 174.600 -0.196 0.000 1.048 147 S CA 0.446 58.585 58.200 -0.102 0.000 0.954 147 S CB -0.377 62.815 63.200 -0.013 0.000 0.840 147 S HN 0.459 nan 8.310 nan 0.000 0.503 148 P HA 0.200 nan 4.420 nan 0.000 0.220 148 P C 0.315 177.544 177.300 -0.117 0.000 1.144 148 P CA 1.391 64.424 63.100 -0.112 0.000 0.800 148 P CB -0.085 31.574 31.700 -0.068 0.000 0.772 149 A N 0.000 122.757 122.820 -0.105 0.000 2.254 149 A HA 0.000 4.321 4.320 0.001 0.000 0.244 149 A CA 0.000 51.989 52.037 -0.079 0.000 0.836 149 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 149 A HN 0.000 nan 8.150 nan 0.000 0.486