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 3ia4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVSMIAALA NNRVIGLDNK MPWHLPAELQ LFKRATLGKP IVMGRNTFES DATA SEQUENCE IGRPLPGRLN IVLSRQTDYQ PEGVTVVATL EDAVVAAGDV EELMIIGGAT DATA SEQUENCE IYNQCLAAAD RLYLTHIELT TEGDTWFPDY EQYNWQEIEH ESYAADDKNP DATA SEQUENCE HNYRFSLLER V 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 0.000 176.329 176.300 0.049 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 I N 4.452 125.059 120.570 0.062 0.000 2.441 2 I HA 0.278 4.449 4.170 0.001 0.000 0.287 2 I C -0.242 175.930 176.117 0.092 0.000 1.049 2 I CA -0.605 60.746 61.300 0.084 0.000 1.381 2 I CB 1.396 39.459 38.000 0.106 0.000 1.409 2 I HN 0.378 nan 8.210 nan 0.000 0.523 3 V N 6.297 126.274 119.914 0.104 0.000 2.348 3 V HA 0.265 4.385 4.120 0.001 0.000 0.270 3 V C 0.104 176.295 176.094 0.161 0.000 1.037 3 V CA -0.089 62.279 62.300 0.114 0.000 0.872 3 V CB 0.880 32.765 31.823 0.103 0.000 1.002 3 V HN 0.751 nan 8.190 nan 0.000 0.464 4 S N 6.241 122.036 115.700 0.159 0.000 2.568 4 S HA 0.767 5.237 4.470 0.001 0.000 0.302 4 S C -0.433 174.281 174.600 0.189 0.000 1.082 4 S CA -0.729 57.600 58.200 0.215 0.000 1.009 4 S CB 1.770 65.106 63.200 0.227 0.000 1.069 4 S HN 0.617 nan 8.310 nan 0.000 0.500 5 M N 2.621 122.371 119.600 0.249 0.000 2.535 5 M HA 0.588 5.069 4.480 0.001 0.000 0.314 5 M C -1.115 175.327 176.300 0.236 0.000 1.153 5 M CA -0.544 54.928 55.300 0.288 0.000 0.924 5 M CB 2.057 34.888 32.600 0.386 0.000 1.710 5 M HN 0.596 nan 8.290 nan 0.000 0.451 6 I N 1.969 122.692 120.570 0.255 0.000 2.498 6 I HA 0.886 5.057 4.170 0.001 0.000 0.290 6 I C -1.502 174.752 176.117 0.229 0.000 1.032 6 I CA -0.177 61.239 61.300 0.192 0.000 1.073 6 I CB 1.389 39.455 38.000 0.110 0.000 1.251 6 I HN 0.900 nan 8.210 nan 0.000 0.426 7 A N 5.334 128.161 122.820 0.011 0.000 2.612 7 A HA 0.894 5.214 4.320 0.001 0.000 0.293 7 A C -1.667 175.830 177.584 -0.145 0.000 1.075 7 A CA -0.444 51.563 52.037 -0.051 0.000 0.680 7 A CB 1.591 20.315 19.000 -0.460 0.000 1.279 7 A HN 0.964 nan 8.150 nan 0.000 0.411 8 A N 0.824 123.624 122.820 -0.032 0.000 2.287 8 A HA 0.699 5.019 4.320 0.001 0.000 0.317 8 A C -1.334 176.205 177.584 -0.076 0.000 1.220 8 A CA -0.303 51.687 52.037 -0.079 0.000 0.835 8 A CB 0.239 19.269 19.000 0.049 0.000 1.180 8 A HN 0.807 nan 8.150 nan 0.000 0.500 9 L N 2.257 123.328 121.223 -0.254 0.000 2.313 9 L HA 0.673 5.014 4.340 0.001 0.000 0.283 9 L C 0.834 177.582 176.870 -0.204 0.000 1.013 9 L CA 0.135 54.884 54.840 -0.152 0.000 0.816 9 L CB 1.209 43.167 42.059 -0.169 0.000 1.236 9 L HN 0.845 nan 8.230 nan 0.000 0.419 10 A N 2.954 125.667 122.820 -0.177 0.000 2.275 10 A HA 0.471 4.792 4.320 0.001 0.000 0.282 10 A C 0.316 177.902 177.584 0.005 0.000 1.275 10 A CA -0.508 51.420 52.037 -0.182 0.000 0.842 10 A CB 0.060 18.976 19.000 -0.139 0.000 1.280 10 A HN 0.705 nan 8.150 nan 0.000 0.508 11 N N 1.162 119.873 118.700 0.017 0.000 2.374 11 N HA 0.031 4.771 4.740 0.001 0.000 0.241 11 N C -0.086 175.508 175.510 0.141 0.000 1.262 11 N CA 0.697 53.789 53.050 0.070 0.000 0.880 11 N CB -0.180 38.336 38.487 0.048 0.000 1.105 11 N HN 0.539 nan 8.380 nan 0.000 0.438 12 N N 1.023 119.816 118.700 0.156 0.000 2.741 12 N HA -0.243 4.498 4.740 0.001 0.000 0.250 12 N C -0.626 175.092 175.510 0.346 0.000 1.115 12 N CA 0.833 54.010 53.050 0.211 0.000 0.724 12 N CB -0.782 37.839 38.487 0.224 0.000 1.090 12 N HN 0.687 nan 8.380 nan 0.000 0.558 13 R N -3.419 117.261 120.500 0.299 0.000 3.953 13 R HA -0.193 4.147 4.340 0.001 0.000 0.340 13 R C -0.178 176.336 176.300 0.356 0.000 1.195 13 R CA 1.007 57.324 56.100 0.361 0.000 0.929 13 R CB -2.272 28.303 30.300 0.460 0.000 1.402 13 R HN 0.160 nan 8.270 nan 0.000 0.540 14 V N 2.289 122.346 119.914 0.239 0.000 2.599 14 V HA -0.006 4.114 4.120 0.001 0.000 0.300 14 V C 1.881 178.041 176.094 0.109 0.000 1.034 14 V CA 1.304 63.584 62.300 -0.034 0.000 1.115 14 V CB 0.818 32.638 31.823 -0.006 0.000 0.934 14 V HN 0.389 nan 8.190 nan 0.000 0.485 15 I N 1.558 122.131 120.570 0.006 0.000 4.526 15 I HA 0.670 4.840 4.170 0.001 0.000 0.330 15 I C 0.692 176.766 176.117 -0.072 0.000 1.323 15 I CA 0.176 61.568 61.300 0.154 0.000 1.218 15 I CB 0.875 39.012 38.000 0.228 0.000 1.233 15 I HN 0.620 nan 8.210 nan 0.000 0.430 16 G N 1.858 110.518 108.800 -0.233 0.000 2.698 16 G HA2 0.627 4.588 3.960 0.001 0.000 0.293 16 G HA3 0.627 4.588 3.960 0.001 0.000 0.293 16 G C -2.372 172.339 174.900 -0.316 0.000 1.437 16 G CA -0.522 44.403 45.100 -0.292 0.000 0.852 16 G HN 0.071 nan 8.290 nan 0.000 0.499 17 L N 0.653 121.713 121.223 -0.272 0.000 2.543 17 L HA 0.620 4.961 4.340 0.001 0.000 0.265 17 L C -0.581 176.189 176.870 -0.166 0.000 0.945 17 L CA -0.254 54.460 54.840 -0.209 0.000 0.869 17 L CB 1.825 43.775 42.059 -0.182 0.000 1.294 17 L HN 0.679 nan 8.230 nan 0.000 0.405 18 D N 3.438 123.764 120.400 -0.123 0.000 2.772 18 D HA -0.242 4.398 4.640 0.001 0.000 0.233 18 D C 0.482 176.717 176.300 -0.109 0.000 1.143 18 D CA 1.446 55.388 54.000 -0.097 0.000 0.700 18 D CB -0.852 39.898 40.800 -0.085 0.000 1.076 18 D HN 0.916 nan 8.370 nan 0.000 0.430 19 N N -1.127 117.501 118.700 -0.119 0.000 2.741 19 N HA -0.248 4.492 4.740 0.001 0.000 0.250 19 N C -0.662 174.757 175.510 -0.152 0.000 1.115 19 N CA 1.794 54.772 53.050 -0.121 0.000 0.724 19 N CB -0.201 38.230 38.487 -0.093 0.000 1.090 19 N HN 0.576 nan 8.380 nan 0.000 0.558 20 K N -0.776 119.508 120.400 -0.193 0.000 2.372 20 K HA 0.547 4.868 4.320 0.001 0.000 0.251 20 K C -0.413 175.970 176.600 -0.362 0.000 1.055 20 K CA -0.859 55.281 56.287 -0.244 0.000 0.879 20 K CB 1.065 33.436 32.500 -0.215 0.000 1.384 20 K HN -0.031 nan 8.250 nan 0.000 0.465 21 M N 2.762 122.056 119.600 -0.510 0.000 2.238 21 M HA 0.265 4.745 4.480 0.001 0.000 0.350 21 M C -2.073 173.641 176.300 -0.978 0.000 1.138 21 M CA -1.659 53.084 55.300 -0.928 0.000 1.040 21 M CB 1.456 33.354 32.600 -1.170 0.000 1.639 21 M HN 0.209 nan 8.290 nan 0.000 0.451 22 P HA 0.164 nan 4.420 nan 0.000 0.214 22 P C -1.945 175.302 177.300 -0.089 0.000 1.807 22 P CA 0.117 62.995 63.100 -0.370 0.000 0.921 22 P CB -0.772 30.820 31.700 -0.181 0.000 1.835 23 W N -1.078 120.221 121.300 -0.003 0.000 3.066 23 W HA 0.410 5.071 4.660 0.001 0.000 0.330 23 W C -1.706 174.866 176.519 0.090 0.000 1.253 23 W CA -1.032 56.352 57.345 0.065 0.000 1.187 23 W CB 0.256 29.737 29.460 0.035 0.000 1.434 23 W HN -0.051 nan 8.180 nan 0.000 0.572 24 H N 2.454 121.733 119.070 0.349 0.000 2.581 24 H HA 0.607 5.163 4.556 0.001 0.000 0.308 24 H C -1.570 173.881 175.328 0.206 0.000 1.040 24 H CA -0.547 55.614 56.048 0.188 0.000 1.231 24 H CB 1.403 31.219 29.762 0.090 0.000 1.396 24 H HN 0.572 nan 8.280 nan 0.000 0.467 25 L N 9.625 130.729 121.223 -0.198 0.000 2.400 25 L HA 0.236 4.576 4.340 0.001 0.000 0.261 25 L C -2.134 174.581 176.870 -0.258 0.000 1.554 25 L CA -1.103 53.625 54.840 -0.187 0.000 0.774 25 L CB 1.306 43.314 42.059 -0.086 0.000 0.964 25 L HN 0.487 nan 8.230 nan 0.000 0.524 26 P HA -0.125 nan 4.420 nan 0.000 0.216 26 P C 1.440 178.656 177.300 -0.140 0.000 1.150 26 P CA 1.608 64.579 63.100 -0.215 0.000 0.837 26 P CB 0.296 31.892 31.700 -0.173 0.000 0.786 27 A N 0.324 123.068 122.820 -0.127 0.000 2.019 27 A HA -0.191 4.129 4.320 0.001 0.000 0.219 27 A C 2.353 179.841 177.584 -0.160 0.000 1.164 27 A CA 1.307 53.294 52.037 -0.084 0.000 0.644 27 A CB -1.105 17.910 19.000 0.024 0.000 0.805 27 A HN 0.085 nan 8.150 nan 0.000 0.449 28 E N 0.207 120.215 120.200 -0.320 0.000 2.153 28 E HA -0.130 4.220 4.350 0.001 0.000 0.194 28 E C 1.840 178.368 176.600 -0.120 0.000 0.988 28 E CA 0.824 57.004 56.400 -0.367 0.000 0.811 28 E CB -0.199 29.206 29.700 -0.492 0.000 0.746 28 E HN 0.706 nan 8.360 nan 0.000 0.466 29 L N 0.589 121.765 121.223 -0.078 0.000 2.201 29 L HA -0.171 4.169 4.340 0.001 0.000 0.212 29 L C 2.553 179.474 176.870 0.085 0.000 1.105 29 L CA 0.682 55.534 54.840 0.020 0.000 0.775 29 L CB -0.299 41.749 42.059 -0.019 0.000 0.913 29 L HN 0.027 nan 8.230 nan 0.000 0.440 30 Q N -0.016 119.789 119.800 0.008 0.000 2.119 30 Q HA -0.168 4.172 4.340 0.001 0.000 0.201 30 Q C 2.291 178.282 176.000 -0.015 0.000 0.972 30 Q CA 1.311 57.116 55.803 0.003 0.000 0.847 30 Q CB -0.333 28.396 28.738 -0.016 0.000 0.903 30 Q HN 0.521 nan 8.270 nan 0.000 0.433 31 L N -0.037 121.159 121.223 -0.045 0.000 2.046 31 L HA -0.171 4.170 4.340 0.001 0.000 0.208 31 L C 2.324 179.176 176.870 -0.029 0.000 1.077 31 L CA 1.219 56.012 54.840 -0.078 0.000 0.747 31 L CB -0.321 41.670 42.059 -0.113 0.000 0.896 31 L HN 0.131 nan 8.230 nan 0.000 0.432 32 F N 0.881 120.777 119.950 -0.089 0.000 2.095 32 F HA -0.279 4.249 4.527 0.001 0.000 0.298 32 F C 2.544 178.308 175.800 -0.060 0.000 1.104 32 F CA 2.214 60.179 58.000 -0.059 0.000 1.232 32 F CB -0.304 38.675 39.000 -0.037 0.000 0.987 32 F HN -0.010 nan 8.300 nan 0.000 0.475 33 K N 0.432 120.799 120.400 -0.055 0.000 2.032 33 K HA -0.207 4.113 4.320 0.001 0.000 0.209 33 K C 2.302 178.786 176.600 -0.192 0.000 1.048 33 K CA 1.712 57.905 56.287 -0.156 0.000 0.927 33 K CB -0.212 32.290 32.500 0.004 0.000 0.712 33 K HN 0.276 nan 8.250 nan 0.000 0.441 34 R N -0.235 120.187 120.500 -0.129 0.000 2.105 34 R HA -0.127 4.214 4.340 0.001 0.000 0.239 34 R C 2.233 178.443 176.300 -0.148 0.000 1.135 34 R CA 1.325 57.356 56.100 -0.116 0.000 0.967 34 R CB -0.272 29.973 30.300 -0.092 0.000 0.861 34 R HN 0.242 nan 8.270 nan 0.000 0.442 35 A N 0.373 123.068 122.820 -0.209 0.000 2.072 35 A HA -0.059 4.261 4.320 0.001 0.000 0.216 35 A C 1.979 179.386 177.584 -0.295 0.000 1.156 35 A CA 1.375 53.297 52.037 -0.191 0.000 0.701 35 A CB -0.113 18.798 19.000 -0.149 0.000 0.816 35 A HN 0.450 nan 8.150 nan 0.000 0.458 36 T N -3.299 111.012 114.554 -0.405 0.000 2.971 36 T HA 0.372 4.723 4.350 0.001 0.000 0.252 36 T C 0.585 175.133 174.700 -0.253 0.000 1.022 36 T CA -0.329 61.523 62.100 -0.412 0.000 0.980 36 T CB -0.426 68.029 68.868 -0.688 0.000 1.044 36 T HN 0.144 nan 8.240 nan 0.000 0.501 37 L N 2.140 123.240 121.223 -0.205 0.000 2.525 37 L HA 0.364 4.704 4.340 0.001 0.000 0.278 37 L C 1.623 178.442 176.870 -0.085 0.000 1.218 37 L CA 1.404 56.172 54.840 -0.119 0.000 0.878 37 L CB 0.138 42.145 42.059 -0.087 0.000 1.127 37 L HN 0.684 nan 8.230 nan 0.000 0.492 38 G N 2.311 111.074 108.800 -0.061 0.000 2.159 38 G HA2 -0.253 3.708 3.960 0.001 0.000 0.256 38 G HA3 -0.253 3.708 3.960 0.001 0.000 0.256 38 G C 0.111 174.986 174.900 -0.040 0.000 0.977 38 G CA 0.089 45.164 45.100 -0.041 0.000 0.652 38 G HN 0.569 nan 8.290 nan 0.000 0.531 39 K N 0.234 120.599 120.400 -0.058 0.000 2.385 39 K HA 0.575 4.895 4.320 0.001 0.000 0.248 39 K C -2.948 173.626 176.600 -0.044 0.000 0.955 39 K CA -2.323 53.933 56.287 -0.051 0.000 0.816 39 K CB 2.485 34.938 32.500 -0.077 0.000 1.250 39 K HN -0.075 nan 8.250 nan 0.000 0.434 40 P HA 0.141 nan 4.420 nan 0.000 0.275 40 P C -0.765 176.525 177.300 -0.016 0.000 1.227 40 P CA -0.252 62.839 63.100 -0.016 0.000 0.781 40 P CB 0.291 31.987 31.700 -0.006 0.000 0.906 41 I N -0.363 120.207 120.570 -0.000 0.000 2.433 41 I HA 0.636 4.806 4.170 0.001 0.000 0.292 41 I C -1.022 175.116 176.117 0.036 0.000 1.001 41 I CA -1.187 60.127 61.300 0.023 0.000 1.119 41 I CB 2.141 40.173 38.000 0.053 0.000 1.289 41 I HN -0.085 nan 8.210 nan 0.000 0.438 42 V N 7.452 127.390 119.914 0.040 0.000 2.495 42 V HA 0.622 4.742 4.120 0.001 0.000 0.298 42 V C 0.148 176.258 176.094 0.027 0.000 1.031 42 V CA -0.451 61.865 62.300 0.028 0.000 0.871 42 V CB 1.637 33.475 31.823 0.024 0.000 0.988 42 V HN 0.927 nan 8.190 nan 0.000 0.432 43 M N 3.336 122.946 119.600 0.017 0.000 2.569 43 M HA 0.843 5.324 4.480 0.001 0.000 0.279 43 M C -0.054 176.242 176.300 -0.007 0.000 1.253 43 M CA -0.540 54.762 55.300 0.004 0.000 0.867 43 M CB 2.165 34.803 32.600 0.063 0.000 1.727 43 M HN 0.609 nan 8.290 nan 0.000 0.467 44 G N 0.844 109.621 108.800 -0.038 0.000 2.572 44 G HA2 0.289 4.250 3.960 0.001 0.000 0.261 44 G HA3 0.289 4.250 3.960 0.001 0.000 0.261 44 G C 0.295 175.204 174.900 0.014 0.000 1.197 44 G CA -0.574 44.507 45.100 -0.033 0.000 0.870 44 G HN 1.012 nan 8.290 nan 0.000 0.548 45 R N 0.050 120.539 120.500 -0.018 0.000 2.105 45 R HA -0.127 4.214 4.340 0.001 0.000 0.239 45 R C 2.003 178.330 176.300 0.044 0.000 1.135 45 R CA 1.661 57.759 56.100 -0.004 0.000 0.967 45 R CB -0.202 29.965 30.300 -0.221 0.000 0.861 45 R HN 0.577 nan 8.270 nan 0.000 0.442 46 N N -0.189 118.502 118.700 -0.016 0.000 2.142 46 N HA -0.110 4.631 4.740 0.001 0.000 0.186 46 N C 1.631 177.132 175.510 -0.014 0.000 1.023 46 N CA 1.863 54.900 53.050 -0.022 0.000 0.852 46 N CB -0.652 37.807 38.487 -0.046 0.000 0.998 46 N HN 0.208 nan 8.380 nan 0.000 0.424 47 T N 1.067 115.617 114.554 -0.007 0.000 2.746 47 T HA -0.113 4.237 4.350 0.001 0.000 0.267 47 T C 1.614 176.333 174.700 0.032 0.000 1.039 47 T CA 0.727 62.818 62.100 -0.016 0.000 1.142 47 T CB -0.433 68.417 68.868 -0.030 0.000 0.866 47 T HN 0.194 nan 8.240 nan 0.000 0.444 48 F N 2.154 122.094 119.950 -0.017 0.000 2.126 48 F HA -0.116 4.412 4.527 0.001 0.000 0.299 48 F C 2.212 178.021 175.800 0.016 0.000 1.096 48 F CA 1.439 59.450 58.000 0.017 0.000 1.255 48 F CB -0.370 38.674 39.000 0.072 0.000 0.997 48 F HN 0.218 nan 8.300 nan 0.000 0.479 49 E N -0.868 119.266 120.200 -0.109 0.000 2.110 49 E HA -0.207 4.144 4.350 0.001 0.000 0.193 49 E C 2.396 178.862 176.600 -0.224 0.000 0.988 49 E CA 1.227 57.508 56.400 -0.198 0.000 0.804 49 E CB -0.382 29.301 29.700 -0.028 0.000 0.745 49 E HN 0.378 nan 8.360 nan 0.000 0.458 50 S N 0.611 116.210 115.700 -0.168 0.000 2.368 50 S HA -0.115 4.355 4.470 0.001 0.000 0.224 50 S C 1.984 176.466 174.600 -0.196 0.000 1.029 50 S CA 0.753 58.854 58.200 -0.164 0.000 0.988 50 S CB -0.121 62.992 63.200 -0.144 0.000 0.838 50 S HN 0.168 nan 8.310 nan 0.000 0.462 51 I N 0.599 121.036 120.570 -0.221 0.000 2.252 51 I HA 0.013 4.184 4.170 0.001 0.000 0.245 51 I C 2.167 178.133 176.117 -0.250 0.000 1.102 51 I CA 1.002 62.175 61.300 -0.211 0.000 1.385 51 I CB -0.559 37.349 38.000 -0.154 0.000 1.064 51 I HN 0.581 nan 8.210 nan 0.000 0.414 52 G N 1.473 110.027 108.800 -0.410 0.000 2.176 52 G HA2 -0.277 3.683 3.960 0.001 0.000 0.253 52 G HA3 -0.277 3.683 3.960 0.001 0.000 0.253 52 G C 0.402 175.105 174.900 -0.328 0.000 0.979 52 G CA 0.377 45.255 45.100 -0.369 0.000 0.641 52 G HN 0.582 nan 8.290 nan 0.000 0.530 53 R N -1.293 119.032 120.500 -0.292 0.000 2.716 53 R HA 0.659 4.999 4.340 0.001 0.000 0.271 53 R C -3.447 172.929 176.300 0.127 0.000 1.028 53 R CA -1.905 54.153 56.100 -0.070 0.000 0.883 53 R CB 0.477 30.763 30.300 -0.023 0.000 1.250 53 R HN 0.044 nan 8.270 nan 0.000 0.465 54 P HA 0.127 nan 4.420 nan 0.000 0.271 54 P C -0.697 176.687 177.300 0.140 0.000 1.216 54 P CA -0.261 62.991 63.100 0.253 0.000 0.776 54 P CB 0.499 32.293 31.700 0.157 0.000 0.881 55 L N 5.532 126.839 121.223 0.140 0.000 2.305 55 L HA 0.338 4.679 4.340 0.001 0.000 0.281 55 L C -1.923 174.988 176.870 0.068 0.000 1.085 55 L CA -2.031 52.872 54.840 0.106 0.000 0.813 55 L CB 0.523 42.669 42.059 0.145 0.000 1.157 55 L HN 0.220 nan 8.230 nan 0.000 0.436 56 P HA 0.141 nan 4.420 nan 0.000 0.272 56 P C 0.696 178.005 177.300 0.014 0.000 1.230 56 P CA 0.131 63.248 63.100 0.028 0.000 0.788 56 P CB 0.827 32.539 31.700 0.021 0.000 0.949 57 G N 0.415 109.218 108.800 0.004 0.000 2.159 57 G HA2 -0.252 3.708 3.960 0.001 0.000 0.256 57 G HA3 -0.252 3.708 3.960 0.001 0.000 0.256 57 G C 0.086 174.976 174.900 -0.016 0.000 0.977 57 G CA -0.140 44.955 45.100 -0.008 0.000 0.652 57 G HN 0.619 nan 8.290 nan 0.000 0.531 58 R N -1.102 119.394 120.500 -0.007 0.000 2.673 58 R HA 0.580 4.920 4.340 0.001 0.000 0.281 58 R C -0.622 175.678 176.300 -0.000 0.000 0.991 58 R CA -1.059 55.034 56.100 -0.011 0.000 0.896 58 R CB 1.638 31.930 30.300 -0.013 0.000 1.201 58 R HN 0.209 nan 8.270 nan 0.000 0.457 59 L N 2.906 124.126 121.223 -0.006 0.000 2.456 59 L HA 0.182 4.523 4.340 0.001 0.000 0.277 59 L C -0.620 176.249 176.870 -0.001 0.000 1.124 59 L CA 0.467 55.303 54.840 -0.006 0.000 0.880 59 L CB 0.060 42.113 42.059 -0.010 0.000 1.192 59 L HN 0.512 nan 8.230 nan 0.000 0.463 60 N N 6.881 125.579 118.700 -0.002 0.000 2.414 60 N HA 0.338 5.079 4.740 0.001 0.000 0.256 60 N C -0.893 174.591 175.510 -0.043 0.000 1.029 60 N CA -0.334 52.716 53.050 0.000 0.000 0.948 60 N CB 1.128 39.625 38.487 0.016 0.000 1.102 60 N HN 0.542 nan 8.380 nan 0.000 0.496 61 I N 2.559 123.111 120.570 -0.030 0.000 2.378 61 I HA 0.311 4.482 4.170 0.001 0.000 0.291 61 I C -0.345 175.742 176.117 -0.050 0.000 0.992 61 I CA -0.864 60.409 61.300 -0.044 0.000 1.154 61 I CB 1.862 39.850 38.000 -0.019 0.000 1.315 61 I HN 0.044 nan 8.210 nan 0.000 0.448 62 V N 7.251 127.116 119.914 -0.082 0.000 2.487 62 V HA 0.392 4.513 4.120 0.001 0.000 0.298 62 V C -0.080 176.001 176.094 -0.022 0.000 1.028 62 V CA -0.643 61.616 62.300 -0.067 0.000 0.860 62 V CB 2.021 33.739 31.823 -0.174 0.000 0.991 62 V HN 0.474 nan 8.190 nan 0.000 0.427 63 L N 4.228 125.444 121.223 -0.013 0.000 2.281 63 L HA 0.629 4.970 4.340 0.001 0.000 0.285 63 L C 0.312 177.163 176.870 -0.032 0.000 1.074 63 L CA 0.591 55.421 54.840 -0.016 0.000 0.817 63 L CB 1.379 43.425 42.059 -0.022 0.000 1.168 63 L HN 0.752 nan 8.230 nan 0.000 0.434 64 S N 2.596 118.283 115.700 -0.022 0.000 2.537 64 S HA 0.461 4.931 4.470 0.001 0.000 0.270 64 S C 0.196 174.778 174.600 -0.029 0.000 1.142 64 S CA -0.812 57.347 58.200 -0.067 0.000 0.870 64 S CB 1.484 64.600 63.200 -0.140 0.000 1.112 64 S HN 0.675 nan 8.310 nan 0.000 0.466 65 R N 1.105 121.579 120.500 -0.042 0.000 2.317 65 R HA 0.246 4.587 4.340 0.001 0.000 0.208 65 R C 0.738 177.032 176.300 -0.009 0.000 0.914 65 R CA 0.371 56.460 56.100 -0.018 0.000 1.060 65 R CB -0.075 30.213 30.300 -0.019 0.000 1.015 65 R HN 0.755 nan 8.270 nan 0.000 0.498 66 Q N 1.025 120.815 119.800 -0.016 0.000 2.307 66 Q HA 0.280 4.621 4.340 0.001 0.000 0.261 66 Q C 1.065 177.106 176.000 0.068 0.000 1.051 66 Q CA 0.577 56.390 55.803 0.017 0.000 0.911 66 Q CB 0.101 28.835 28.738 -0.006 0.000 1.227 66 Q HN 0.454 nan 8.270 nan 0.000 0.418 67 T N -0.313 114.270 114.554 0.048 0.000 2.915 67 T HA 0.101 4.452 4.350 0.001 0.000 0.269 67 T C 1.496 176.229 174.700 0.054 0.000 1.071 67 T CA 1.973 64.100 62.100 0.044 0.000 1.132 67 T CB -0.186 68.697 68.868 0.025 0.000 0.878 67 T HN 0.895 nan 8.240 nan 0.000 0.479 68 D N -0.643 119.798 120.400 0.068 0.000 2.342 68 D HA 0.352 4.993 4.640 0.001 0.000 0.221 68 D C 0.239 176.593 176.300 0.091 0.000 1.101 68 D CA -0.715 53.321 54.000 0.060 0.000 0.837 68 D CB -0.592 40.235 40.800 0.044 0.000 0.938 68 D HN 0.716 nan 8.370 nan 0.000 0.508 69 Y N 0.845 121.141 120.300 -0.008 0.000 2.404 69 Y HA 0.427 4.977 4.550 0.001 0.000 0.344 69 Y C 0.172 176.058 175.900 -0.023 0.000 0.995 69 Y CA -0.353 57.743 58.100 -0.007 0.000 1.201 69 Y CB 1.399 39.856 38.460 -0.005 0.000 1.151 69 Y HN 0.062 nan 8.280 nan 0.000 0.517 70 Q N 7.641 127.178 119.800 -0.438 0.000 3.825 70 Q HA 0.379 4.720 4.340 0.001 0.000 0.218 70 Q C -2.911 172.882 176.000 -0.345 0.000 0.882 70 Q CA -1.691 53.915 55.803 -0.330 0.000 0.766 70 Q CB 0.460 29.109 28.738 -0.148 0.000 1.497 70 Q HN 0.463 nan 8.270 nan 0.000 0.428 71 P HA 0.298 nan 4.420 nan 0.000 0.269 71 P C -0.482 176.729 177.300 -0.148 0.000 1.209 71 P CA 0.093 63.044 63.100 -0.249 0.000 0.776 71 P CB 0.528 32.121 31.700 -0.179 0.000 0.876 72 E N 0.698 120.863 120.200 -0.058 0.000 2.414 72 E HA 0.385 4.736 4.350 0.001 0.000 0.263 72 E C 1.286 177.873 176.600 -0.022 0.000 1.000 72 E CA 0.065 56.443 56.400 -0.036 0.000 0.914 72 E CB -0.772 28.922 29.700 -0.009 0.000 0.948 72 E HN 0.957 nan 8.360 nan 0.000 0.444 73 G N -0.235 108.543 108.800 -0.037 0.000 2.159 73 G HA2 -0.044 3.917 3.960 0.001 0.000 0.256 73 G HA3 -0.044 3.917 3.960 0.001 0.000 0.256 73 G C 0.579 175.449 174.900 -0.049 0.000 0.977 73 G CA 0.797 45.884 45.100 -0.021 0.000 0.652 73 G HN 2.062 nan 8.290 nan 0.000 0.531 74 V N -3.204 116.637 119.914 -0.122 0.000 3.040 74 V HA 0.931 5.052 4.120 0.001 0.000 0.312 74 V C 0.002 176.003 176.094 -0.155 0.000 1.115 74 V CA -0.288 61.904 62.300 -0.181 0.000 0.998 74 V CB 2.111 33.691 31.823 -0.404 0.000 1.042 74 V HN 0.389 nan 8.190 nan 0.000 0.433 75 T N 2.969 117.449 114.554 -0.123 0.000 2.743 75 T HA 0.568 4.919 4.350 0.001 0.000 0.292 75 T C -0.229 174.417 174.700 -0.091 0.000 0.972 75 T CA -0.169 61.878 62.100 -0.088 0.000 0.967 75 T CB 1.009 69.844 68.868 -0.056 0.000 0.926 75 T HN 0.704 nan 8.240 nan 0.000 0.459 76 V N 5.315 125.184 119.914 -0.075 0.000 2.465 76 V HA 0.550 4.671 4.120 0.001 0.000 0.279 76 V C 0.300 176.386 176.094 -0.013 0.000 1.045 76 V CA -0.565 61.714 62.300 -0.034 0.000 0.938 76 V CB 1.203 33.031 31.823 0.008 0.000 0.986 76 V HN 0.771 nan 8.190 nan 0.000 0.467 77 V N 2.310 122.221 119.914 -0.005 0.000 2.914 77 V HA 0.914 5.035 4.120 0.001 0.000 0.314 77 V C 0.454 176.549 176.094 0.003 0.000 1.084 77 V CA -0.208 62.090 62.300 -0.002 0.000 0.963 77 V CB 1.843 33.663 31.823 -0.006 0.000 1.025 77 V HN 0.808 nan 8.190 nan 0.000 0.432 78 A N 1.964 124.786 122.820 0.003 0.000 2.348 78 A HA 0.614 4.934 4.320 0.001 0.000 0.224 78 A C 0.941 178.525 177.584 -0.000 0.000 1.227 78 A CA 0.764 52.802 52.037 0.002 0.000 0.885 78 A CB -0.421 18.582 19.000 0.005 0.000 0.933 78 A HN 1.520 nan 8.150 nan 0.000 0.506 79 T N -5.081 109.474 114.554 0.001 0.000 2.868 79 T HA 0.489 4.839 4.350 0.001 0.000 0.306 79 T C 0.324 175.026 174.700 0.004 0.000 1.224 79 T CA -0.633 61.469 62.100 0.002 0.000 1.012 79 T CB 0.596 69.466 68.868 0.004 0.000 1.221 79 T HN -0.197 nan 8.240 nan 0.000 0.499 80 L N 0.824 122.051 121.223 0.008 0.000 2.046 80 L HA 0.063 4.404 4.340 0.001 0.000 0.208 80 L C 2.565 179.443 176.870 0.013 0.000 1.077 80 L CA 1.780 56.627 54.840 0.012 0.000 0.747 80 L CB -1.603 40.467 42.059 0.019 0.000 0.896 80 L HN 0.773 nan 8.230 nan 0.000 0.432 81 E N -0.154 120.053 120.200 0.012 0.000 2.085 81 E HA -0.196 4.155 4.350 0.001 0.000 0.194 81 E C 1.900 178.505 176.600 0.009 0.000 0.994 81 E CA 1.223 57.630 56.400 0.012 0.000 0.801 81 E CB -0.318 29.388 29.700 0.010 0.000 0.743 81 E HN 0.427 nan 8.360 nan 0.000 0.453 82 D N -0.338 120.066 120.400 0.006 0.000 2.183 82 D HA -0.035 4.606 4.640 0.001 0.000 0.203 82 D C 1.749 178.051 176.300 0.002 0.000 0.969 82 D CA 1.188 55.190 54.000 0.003 0.000 0.842 82 D CB -0.217 40.584 40.800 0.001 0.000 0.957 82 D HN 0.188 nan 8.370 nan 0.000 0.484 83 A N 0.720 123.542 122.820 0.004 0.000 1.883 83 A HA -0.156 4.164 4.320 0.001 0.000 0.217 83 A C 2.515 180.104 177.584 0.007 0.000 1.186 83 A CA 1.262 53.302 52.037 0.004 0.000 0.624 83 A CB -0.795 18.208 19.000 0.006 0.000 0.822 83 A HN 0.144 nan 8.150 nan 0.000 0.444 84 V N -0.277 119.644 119.914 0.012 0.000 2.343 84 V HA -0.232 3.889 4.120 0.001 0.000 0.247 84 V C 2.577 178.678 176.094 0.010 0.000 1.051 84 V CA 1.940 64.249 62.300 0.015 0.000 1.036 84 V CB -0.733 31.101 31.823 0.018 0.000 0.654 84 V HN 0.384 nan 8.190 nan 0.000 0.451 85 V N 0.378 120.296 119.914 0.007 0.000 2.343 85 V HA -0.270 3.851 4.120 0.001 0.000 0.247 85 V C 2.697 178.793 176.094 0.002 0.000 1.051 85 V CA 2.054 64.357 62.300 0.005 0.000 1.036 85 V CB -1.159 30.666 31.823 0.003 0.000 0.654 85 V HN 0.568 nan 8.190 nan 0.000 0.451 86 A N 0.025 122.845 122.820 -0.000 0.000 1.933 86 A HA -0.078 4.242 4.320 0.001 0.000 0.218 86 A C 2.408 179.991 177.584 -0.002 0.000 1.175 86 A CA 1.878 53.913 52.037 -0.004 0.000 0.628 86 A CB -0.737 18.258 19.000 -0.008 0.000 0.814 86 A HN 0.582 nan 8.150 nan 0.000 0.444 87 A N -1.174 121.647 122.820 0.001 0.000 2.019 87 A HA 0.351 4.672 4.320 0.001 0.000 0.219 87 A C 1.930 179.516 177.584 0.004 0.000 1.164 87 A CA 1.739 53.778 52.037 0.004 0.000 0.644 87 A CB -1.312 17.693 19.000 0.009 0.000 0.805 87 A HN 2.137 nan 8.150 nan 0.000 0.449 88 G N -0.806 107.997 108.800 0.005 0.000 2.601 88 G HA2 -0.240 3.720 3.960 0.001 0.000 0.252 88 G HA3 -0.240 3.720 3.960 0.001 0.000 0.252 88 G C -0.242 174.663 174.900 0.008 0.000 1.294 88 G CA 0.112 45.215 45.100 0.005 0.000 0.912 88 G HN 0.301 nan 8.290 nan 0.000 0.574 89 D N 1.262 121.667 120.400 0.008 0.000 2.881 89 D HA 0.297 4.938 4.640 0.001 0.000 0.240 89 D C 1.451 177.758 176.300 0.012 0.000 1.249 89 D CA 0.672 54.678 54.000 0.010 0.000 0.839 89 D CB -0.128 40.677 40.800 0.009 0.000 1.042 89 D HN 0.700 nan 8.370 nan 0.000 0.475 90 V N -1.394 118.527 119.914 0.012 0.000 3.385 90 V HA 0.132 4.252 4.120 0.001 0.000 0.301 90 V C 1.798 177.904 176.094 0.019 0.000 1.082 90 V CA -0.506 61.802 62.300 0.013 0.000 1.085 90 V CB 1.343 33.171 31.823 0.009 0.000 1.152 90 V HN -0.070 nan 8.190 nan 0.000 0.465 91 E N 0.329 120.542 120.200 0.021 0.000 2.072 91 E HA -0.071 4.280 4.350 0.001 0.000 0.191 91 E C 0.758 177.382 176.600 0.041 0.000 0.985 91 E CA 1.803 58.222 56.400 0.030 0.000 0.801 91 E CB 0.134 29.853 29.700 0.031 0.000 0.750 91 E HN 0.909 nan 8.360 nan 0.000 0.452 92 E N -0.397 119.825 120.200 0.036 0.000 2.347 92 E HA 0.218 4.568 4.350 0.001 0.000 0.285 92 E C -1.849 174.765 176.600 0.023 0.000 0.925 92 E CA -0.752 55.675 56.400 0.046 0.000 0.779 92 E CB 0.848 30.587 29.700 0.064 0.000 1.233 92 E HN 0.140 nan 8.360 nan 0.000 0.414 93 L N 4.920 126.161 121.223 0.030 0.000 2.309 93 L HA 0.537 4.877 4.340 0.001 0.000 0.282 93 L C -1.250 175.627 176.870 0.012 0.000 1.036 93 L CA -0.508 54.344 54.840 0.019 0.000 0.806 93 L CB 1.281 43.360 42.059 0.034 0.000 1.220 93 L HN 0.740 nan 8.230 nan 0.000 0.429 94 M N 6.395 125.986 119.600 -0.015 0.000 2.114 94 M HA 0.367 4.848 4.480 0.001 0.000 0.332 94 M C -0.405 175.920 176.300 0.042 0.000 1.014 94 M CA -0.629 54.653 55.300 -0.032 0.000 0.956 94 M CB 1.582 34.103 32.600 -0.132 0.000 1.551 94 M HN 0.332 nan 8.290 nan 0.000 0.427 95 I N 5.648 126.281 120.570 0.105 0.000 2.396 95 I HA 0.142 4.313 4.170 0.001 0.000 0.289 95 I C 1.263 177.518 176.117 0.230 0.000 1.056 95 I CA 0.153 61.540 61.300 0.145 0.000 1.365 95 I CB 0.629 38.742 38.000 0.188 0.000 1.407 95 I HN 0.745 nan 8.210 nan 0.000 0.509 96 I N 2.894 123.560 120.570 0.159 0.000 4.025 96 I HA 0.616 4.787 4.170 0.001 0.000 0.336 96 I C 0.614 176.782 176.117 0.084 0.000 1.390 96 I CA -0.193 61.257 61.300 0.251 0.000 1.099 96 I CB 0.480 38.678 38.000 0.330 0.000 1.049 96 I HN 0.635 nan 8.210 nan 0.000 0.394 97 G N 0.239 108.855 108.800 -0.307 0.000 2.371 97 G HA2 0.272 4.233 3.960 0.001 0.000 0.663 97 G HA3 0.272 4.233 3.960 0.001 0.000 0.663 97 G C -0.406 174.227 174.900 -0.445 0.000 1.311 97 G CA -0.553 44.059 45.100 -0.814 0.000 0.985 97 G HN 0.484 nan 8.290 nan 0.000 0.566 98 G N -1.322 107.260 108.800 -0.362 0.000 2.849 98 G HA2 0.734 4.694 3.960 0.001 0.000 0.174 98 G HA3 0.734 4.694 3.960 0.001 0.000 0.174 98 G C 1.624 176.326 174.900 -0.330 0.000 1.370 98 G CA 1.271 46.175 45.100 -0.327 0.000 1.040 98 G HN 1.940 nan 8.290 nan 0.000 0.582 99 A N 0.387 123.208 122.820 0.002 0.000 1.908 99 A HA -0.088 4.233 4.320 0.001 0.000 0.218 99 A C 1.900 179.519 177.584 0.058 0.000 1.181 99 A CA 2.903 55.032 52.037 0.154 0.000 0.627 99 A CB -0.566 18.536 19.000 0.170 0.000 0.818 99 A HN 0.527 nan 8.150 nan 0.000 0.445 100 T N -2.259 112.294 114.554 -0.001 0.000 2.720 100 T HA -0.229 4.138 4.350 0.030 0.000 0.268 100 T C 1.728 176.417 174.700 -0.017 0.000 1.037 100 T CA 2.444 64.543 62.100 -0.001 0.000 1.144 100 T CB -0.279 68.580 68.868 -0.016 0.000 0.864 100 T HN -0.160 8.069 8.240 -0.018 0.000 0.444 101 I N 0.889 121.406 120.570 -0.088 0.000 2.286 101 I HA -0.134 4.037 4.170 0.001 0.000 0.245 101 I C 2.207 178.316 176.117 -0.013 0.000 1.104 101 I CA 1.035 62.284 61.300 -0.085 0.000 1.397 101 I CB -1.986 35.914 38.000 -0.166 0.000 1.072 101 I HN 0.059 nan 8.210 nan 0.000 0.417 102 Y N 1.819 122.121 120.300 0.002 0.000 2.165 102 Y HA -0.221 4.329 4.550 0.001 0.000 0.286 102 Y C 2.545 178.391 175.900 -0.090 0.000 1.155 102 Y CA 1.047 59.106 58.100 -0.069 0.000 1.164 102 Y CB -1.321 37.000 38.460 -0.231 0.000 0.978 102 Y HN 0.267 nan 8.280 nan 0.000 0.513 103 N N 0.140 118.896 118.700 0.094 0.000 2.069 103 N HA -0.171 4.570 4.740 0.001 0.000 0.191 103 N C 1.704 177.258 175.510 0.074 0.000 1.031 103 N CA 1.576 54.660 53.050 0.058 0.000 0.852 103 N CB -0.531 37.987 38.487 0.052 0.000 1.018 103 N HN 0.510 nan 8.380 nan 0.000 0.423 104 Q N -0.988 118.851 119.800 0.065 0.000 2.297 104 Q HA 0.076 4.416 4.340 0.001 0.000 0.204 104 Q C 1.298 177.348 176.000 0.083 0.000 0.962 104 Q CA 0.731 56.572 55.803 0.063 0.000 0.879 104 Q CB 0.185 28.948 28.738 0.041 0.000 0.947 104 Q HN 0.401 nan 8.270 nan 0.000 0.462 105 C N -0.496 118.868 119.300 0.107 0.000 3.070 105 C HA 0.168 4.628 4.460 0.001 0.000 0.280 105 C C 2.124 177.213 174.990 0.166 0.000 1.264 105 C CA -0.578 58.515 59.018 0.126 0.000 1.690 105 C CB -0.547 27.273 27.740 0.134 0.000 2.049 105 C HN 0.466 nan 8.230 nan 0.000 0.636 106 L N 2.608 123.944 121.223 0.189 0.000 2.042 106 L HA -0.102 4.238 4.340 0.001 0.000 0.210 106 L C 2.498 179.539 176.870 0.284 0.000 1.076 106 L CA 2.536 57.540 54.840 0.275 0.000 0.749 106 L CB -0.575 41.655 42.059 0.285 0.000 0.893 106 L HN 0.285 nan 8.230 nan 0.000 0.432 107 A N -1.079 121.870 122.820 0.216 0.000 2.121 107 A HA 0.094 4.414 4.320 0.001 0.000 0.218 107 A C 2.191 179.768 177.584 -0.012 0.000 1.154 107 A CA 1.333 53.419 52.037 0.083 0.000 0.679 107 A CB -0.815 18.257 19.000 0.119 0.000 0.795 107 A HN 0.554 nan 8.150 nan 0.000 0.458 108 A N -1.084 121.773 122.820 0.061 0.000 2.308 108 A HA 0.651 4.972 4.320 0.001 0.000 0.217 108 A C 1.174 178.806 177.584 0.080 0.000 1.216 108 A CA 0.586 52.651 52.037 0.047 0.000 0.864 108 A CB -0.431 18.605 19.000 0.060 0.000 0.902 108 A HN 0.827 nan 8.150 nan 0.000 0.499 109 A N 0.252 123.160 122.820 0.147 0.000 2.409 109 A HA 0.437 4.757 4.320 0.001 0.000 0.262 109 A C 0.372 178.086 177.584 0.216 0.000 1.113 109 A CA -0.180 51.990 52.037 0.221 0.000 0.790 109 A CB 0.257 19.458 19.000 0.335 0.000 1.046 109 A HN 0.280 nan 8.150 nan 0.000 0.496 110 D N 1.143 121.663 120.400 0.200 0.000 2.240 110 D HA 0.048 4.689 4.640 0.001 0.000 0.206 110 D C 0.456 176.935 176.300 0.298 0.000 0.963 110 D CA 1.163 55.272 54.000 0.182 0.000 0.863 110 D CB 0.287 41.168 40.800 0.134 0.000 0.973 110 D HN 0.604 nan 8.370 nan 0.000 0.501 111 R N -0.165 120.533 120.500 0.330 0.000 2.725 111 R HA 0.608 4.948 4.340 0.001 0.000 0.277 111 R C -0.912 175.551 176.300 0.271 0.000 0.987 111 R CA -0.636 55.652 56.100 0.313 0.000 0.901 111 R CB 2.357 32.817 30.300 0.267 0.000 1.207 111 R HN -0.141 nan 8.270 nan 0.000 0.463 112 L N 2.562 123.819 121.223 0.058 0.000 2.333 112 L HA 0.474 4.815 4.340 0.001 0.000 0.280 112 L C -1.044 175.796 176.870 -0.050 0.000 1.004 112 L CA -0.734 54.068 54.840 -0.064 0.000 0.820 112 L CB 1.443 43.195 42.059 -0.511 0.000 1.247 112 L HN 0.564 nan 8.230 nan 0.000 0.416 113 Y N 4.484 124.721 120.300 -0.104 0.000 2.595 113 Y HA 0.435 4.985 4.550 0.001 0.000 0.336 113 Y C -0.092 175.726 175.900 -0.137 0.000 0.996 113 Y CA -0.623 57.479 58.100 0.004 0.000 1.260 113 Y CB 0.851 39.470 38.460 0.264 0.000 1.108 113 Y HN 0.343 nan 8.280 nan 0.000 0.509 114 L N 3.524 124.559 121.223 -0.313 0.000 2.307 114 L HA 0.490 4.830 4.340 0.001 0.000 0.284 114 L C -0.071 176.593 176.870 -0.343 0.000 1.023 114 L CA -0.587 53.952 54.840 -0.502 0.000 0.810 114 L CB 1.739 43.291 42.059 -0.846 0.000 1.231 114 L HN 0.457 nan 8.230 nan 0.000 0.423 115 T N 1.677 116.088 114.554 -0.238 0.000 2.767 115 T HA 0.360 4.710 4.350 0.001 0.000 0.284 115 T C -0.396 174.100 174.700 -0.340 0.000 0.973 115 T CA -0.452 61.601 62.100 -0.078 0.000 0.996 115 T CB 0.353 69.246 68.868 0.041 0.000 0.927 115 T HN 0.326 nan 8.240 nan 0.000 0.456 116 H N 3.327 122.386 119.070 -0.019 0.000 2.504 116 H HA 0.408 4.965 4.556 0.001 0.000 0.322 116 H C -0.127 175.175 175.328 -0.042 0.000 1.055 116 H CA -0.411 55.596 56.048 -0.069 0.000 1.231 116 H CB 1.169 30.902 29.762 -0.048 0.000 1.417 116 H HN 0.456 nan 8.280 nan 0.000 0.472 117 I N 2.450 122.969 120.570 -0.085 0.000 2.353 117 I HA 0.079 4.250 4.170 0.001 0.000 0.293 117 I C 0.587 176.638 176.117 -0.110 0.000 0.992 117 I CA -0.454 60.754 61.300 -0.153 0.000 1.268 117 I CB 1.370 39.034 38.000 -0.561 0.000 1.387 117 I HN 0.424 nan 8.210 nan 0.000 0.478 118 E N 6.636 126.819 120.200 -0.027 0.000 1.802 118 E HA 0.296 4.647 4.350 0.001 0.000 0.265 118 E C -1.008 175.541 176.600 -0.086 0.000 1.168 118 E CA -0.185 56.201 56.400 -0.022 0.000 1.033 118 E CB 0.413 30.131 29.700 0.032 0.000 1.095 118 E HN 0.235 nan 8.360 nan 0.000 0.436 119 L N 1.097 122.231 121.223 -0.148 0.000 2.526 119 L HA 0.292 4.632 4.340 0.001 0.000 0.263 119 L C -1.000 175.815 176.870 -0.092 0.000 0.943 119 L CA -0.233 54.485 54.840 -0.204 0.000 0.859 119 L CB 2.454 44.237 42.059 -0.460 0.000 1.313 119 L HN -0.020 nan 8.230 nan 0.000 0.406 120 T N 3.147 117.680 114.554 -0.036 0.000 2.733 120 T HA 0.605 4.956 4.350 0.001 0.000 0.294 120 T C -0.405 174.315 174.700 0.034 0.000 0.956 120 T CA -0.113 61.998 62.100 0.018 0.000 0.987 120 T CB 0.804 69.692 68.868 0.032 0.000 0.920 120 T HN 0.705 nan 8.240 nan 0.000 0.470 121 T N 2.893 117.486 114.554 0.065 0.000 2.903 121 T HA 0.367 4.718 4.350 0.001 0.000 0.299 121 T C -0.781 173.970 174.700 0.086 0.000 1.093 121 T CA -0.768 61.379 62.100 0.079 0.000 1.002 121 T CB 1.367 70.307 68.868 0.120 0.000 1.127 121 T HN 0.568 nan 8.240 nan 0.000 0.488 122 E N 0.839 121.080 120.200 0.068 0.000 2.373 122 E HA 0.506 4.856 4.350 0.001 0.000 0.267 122 E C 0.161 176.756 176.600 -0.009 0.000 1.032 122 E CA -0.349 56.093 56.400 0.070 0.000 0.889 122 E CB 0.912 30.650 29.700 0.063 0.000 0.984 122 E HN 0.693 nan 8.360 nan 0.000 0.425 123 G N 0.929 109.697 108.800 -0.053 0.000 2.600 123 G HA2 0.310 4.271 3.960 0.001 0.000 0.303 123 G HA3 0.310 4.271 3.960 0.001 0.000 0.303 123 G C -0.552 174.075 174.900 -0.456 0.000 1.253 123 G CA -0.615 44.249 45.100 -0.392 0.000 0.974 123 G HN 0.632 nan 8.290 nan 0.000 0.483 124 D N -1.962 118.090 120.400 -0.579 0.000 2.527 124 D HA 0.058 4.699 4.640 0.001 0.000 0.224 124 D C -0.204 175.828 176.300 -0.448 0.000 1.217 124 D CA -0.237 53.536 54.000 -0.379 0.000 0.819 124 D CB 0.581 41.328 40.800 -0.089 0.000 1.061 124 D HN 0.167 nan 8.370 nan 0.000 0.515 125 T N -2.386 111.666 114.554 -0.836 0.000 2.993 125 T HA 0.304 4.654 4.350 0.001 0.000 0.312 125 T C -0.848 173.538 174.700 -0.523 0.000 1.115 125 T CA -0.450 61.434 62.100 -0.360 0.000 1.027 125 T CB 0.733 69.526 68.868 -0.125 0.000 1.116 125 T HN -0.554 nan 8.240 nan 0.000 0.464 126 W N 1.753 123.135 121.300 0.137 0.000 2.844 126 W HA 0.531 5.191 4.660 -0.000 0.000 0.340 126 W C -0.423 176.232 176.519 0.227 0.000 1.093 126 W CA -1.671 55.780 57.345 0.178 0.000 1.212 126 W CB 1.982 31.521 29.460 0.131 0.000 1.422 126 W HN 0.711 nan 8.180 nan 0.000 0.515 127 F N 4.225 124.353 119.950 0.296 0.000 2.496 127 F HA 0.153 4.681 4.527 0.001 0.000 0.344 127 F C -1.402 174.541 175.800 0.238 0.000 1.155 127 F CA -0.928 57.186 58.000 0.190 0.000 1.302 127 F CB 0.342 39.376 39.000 0.056 0.000 1.159 127 F HN -0.067 nan 8.300 nan 0.000 0.595 128 P HA -0.028 nan 4.420 nan 0.000 0.272 128 P C -1.171 176.201 177.300 0.119 0.000 1.240 128 P CA -0.099 62.931 63.100 -0.116 0.000 0.791 128 P CB 0.448 32.004 31.700 -0.240 0.000 0.978 129 D N 0.733 121.177 120.400 0.073 0.000 2.545 129 D HA -0.035 4.606 4.640 0.001 0.000 0.227 129 D C 0.925 177.239 176.300 0.023 0.000 1.150 129 D CA -0.223 53.795 54.000 0.029 0.000 1.046 129 D CB -0.854 39.917 40.800 -0.048 0.000 1.098 129 D HN 0.289 nan 8.370 nan 0.000 0.502 130 Y N 0.650 121.056 120.300 0.176 0.000 2.483 130 Y HA -0.038 4.512 4.550 0.001 0.000 0.291 130 Y C 1.230 177.373 175.900 0.405 0.000 1.143 130 Y CA 0.663 58.953 58.100 0.316 0.000 1.289 130 Y CB -0.514 38.110 38.460 0.273 0.000 0.983 130 Y HN 0.131 nan 8.280 nan 0.000 0.556 131 E N 1.243 121.220 120.200 -0.372 0.000 2.478 131 E HA -0.160 4.191 4.350 0.001 0.000 0.198 131 E C 1.930 178.514 176.600 -0.027 0.000 1.046 131 E CA 0.885 57.176 56.400 -0.182 0.000 0.870 131 E CB -0.306 29.181 29.700 -0.354 0.000 0.818 131 E HN 0.870 nan 8.360 nan 0.000 0.527 132 Q N -0.262 119.471 119.800 -0.113 0.000 2.364 132 Q HA -0.113 4.227 4.340 0.001 0.000 0.207 132 Q C 0.067 175.957 176.000 -0.184 0.000 0.970 132 Q CA 0.801 56.480 55.803 -0.208 0.000 0.888 132 Q CB -0.122 28.399 28.738 -0.362 0.000 0.951 132 Q HN 0.375 nan 8.270 nan 0.000 0.469 133 Y N 0.532 120.923 120.300 0.152 0.000 2.596 133 Y HA 0.404 4.955 4.550 0.001 0.000 0.326 133 Y C 0.238 176.065 175.900 -0.122 0.000 1.167 133 Y CA -1.751 56.331 58.100 -0.031 0.000 1.246 133 Y CB 0.981 39.355 38.460 -0.144 0.000 1.347 133 Y HN -0.030 nan 8.280 nan 0.000 0.515 134 N N 0.491 119.084 118.700 -0.178 0.000 2.443 134 N HA 0.280 5.021 4.740 0.001 0.000 0.295 134 N C -1.638 173.566 175.510 -0.510 0.000 1.076 134 N CA -0.499 52.440 53.050 -0.184 0.000 0.919 134 N CB 1.271 39.702 38.487 -0.092 0.000 1.176 134 N HN 0.547 nan 8.380 nan 0.000 0.487 135 W N 0.004 121.372 121.300 0.112 0.000 3.083 135 W HA 0.352 5.013 4.660 0.001 0.000 0.333 135 W C -0.515 176.039 176.519 0.058 0.000 1.217 135 W CA -0.830 56.574 57.345 0.099 0.000 1.170 135 W CB 1.188 30.735 29.460 0.144 0.000 1.437 135 W HN 0.326 nan 8.180 nan 0.000 0.557 136 Q N 0.440 120.412 119.800 0.287 0.000 2.356 136 Q HA 0.491 4.831 4.340 0.001 0.000 0.270 136 Q C -0.914 175.169 176.000 0.138 0.000 1.058 136 Q CA -1.058 54.844 55.803 0.166 0.000 0.802 136 Q CB 2.946 31.741 28.738 0.096 0.000 1.303 136 Q HN 0.507 nan 8.270 nan 0.000 0.444 137 E N 3.256 123.503 120.200 0.080 0.000 2.290 137 E HA 0.153 4.503 4.350 0.001 0.000 0.277 137 E C 0.153 176.765 176.600 0.020 0.000 1.035 137 E CA -0.180 56.234 56.400 0.022 0.000 0.873 137 E CB 0.647 30.340 29.700 -0.011 0.000 1.029 137 E HN 0.809 nan 8.360 nan 0.000 0.419 138 I N 0.402 120.974 120.570 0.002 0.000 4.227 138 I HA 0.399 4.569 4.170 0.001 0.000 0.334 138 I C -0.175 175.964 176.117 0.037 0.000 1.341 138 I CA -0.329 60.984 61.300 0.021 0.000 1.123 138 I CB 0.425 38.435 38.000 0.017 0.000 1.097 138 I HN 0.253 nan 8.210 nan 0.000 0.399 139 E N 2.118 122.335 120.200 0.028 0.000 2.392 139 E HA 0.413 4.763 4.350 0.001 0.000 0.279 139 E C -1.377 175.289 176.600 0.110 0.000 0.964 139 E CA -0.680 55.773 56.400 0.089 0.000 0.777 139 E CB 2.184 31.960 29.700 0.126 0.000 1.249 139 E HN 0.324 nan 8.360 nan 0.000 0.449 140 H N -0.095 119.018 119.070 0.071 0.000 3.042 140 H HA 0.558 5.115 4.556 0.001 0.000 0.346 140 H C -1.391 174.023 175.328 0.144 0.000 1.294 140 H CA -0.812 55.271 56.048 0.059 0.000 1.141 140 H CB 1.838 31.586 29.762 -0.022 0.000 1.872 140 H HN 0.565 nan 8.280 nan 0.000 0.541 141 E N 1.107 121.373 120.200 0.111 0.000 2.352 141 E HA 0.397 4.747 4.350 0.001 0.000 0.280 141 E C -1.324 175.213 176.600 -0.104 0.000 0.930 141 E CA -0.797 55.538 56.400 -0.108 0.000 0.765 141 E CB 2.784 32.434 29.700 -0.084 0.000 1.219 141 E HN 0.502 nan 8.360 nan 0.000 0.434 142 S N 1.264 116.783 115.700 -0.301 0.000 2.509 142 S HA 0.546 5.017 4.470 0.001 0.000 0.297 142 S C -1.465 172.783 174.600 -0.587 0.000 1.118 142 S CA -0.500 57.538 58.200 -0.270 0.000 1.074 142 S CB 0.422 63.544 63.200 -0.130 0.000 1.038 142 S HN 0.372 nan 8.310 nan 0.000 0.498 143 Y N 1.327 121.431 120.300 -0.327 0.000 2.488 143 Y HA 0.495 5.046 4.550 0.001 0.000 0.330 143 Y C 0.350 176.029 175.900 -0.369 0.000 1.013 143 Y CA -0.840 56.976 58.100 -0.473 0.000 1.304 143 Y CB 0.769 38.599 38.460 -1.050 0.000 1.098 143 Y HN 0.752 nan 8.280 nan 0.000 0.498 144 A N 2.054 124.830 122.820 -0.072 0.000 2.445 144 A HA 0.663 4.984 4.320 0.001 0.000 0.242 144 A C 0.616 178.214 177.584 0.023 0.000 1.075 144 A CA -0.074 51.950 52.037 -0.022 0.000 0.777 144 A CB 0.066 19.057 19.000 -0.015 0.000 1.013 144 A HN 0.880 nan 8.150 nan 0.000 0.493 145 A N 1.860 124.711 122.820 0.052 0.000 2.555 145 A HA 0.428 4.749 4.320 0.001 0.000 0.233 145 A C 0.285 177.901 177.584 0.053 0.000 1.060 145 A CA 0.787 52.868 52.037 0.072 0.000 0.759 145 A CB -0.282 18.751 19.000 0.056 0.000 0.995 145 A HN 1.123 nan 8.150 nan 0.000 0.506 146 D N -0.575 119.859 120.400 0.057 0.000 2.798 146 D HA 0.310 4.950 4.640 0.001 0.000 0.308 146 D C -0.259 176.064 176.300 0.037 0.000 1.187 146 D CA -0.476 53.551 54.000 0.045 0.000 1.033 146 D CB -0.080 40.752 40.800 0.053 0.000 1.445 146 D HN 0.206 nan 8.370 nan 0.000 0.550 147 D N -0.855 119.566 120.400 0.034 0.000 2.350 147 D HA -0.040 4.600 4.640 0.001 0.000 0.216 147 D C 0.945 177.270 176.300 0.043 0.000 0.968 147 D CA 0.882 54.900 54.000 0.031 0.000 0.894 147 D CB 0.195 41.010 40.800 0.026 0.000 0.909 147 D HN 0.339 nan 8.370 nan 0.000 0.520 148 K N -0.368 120.064 120.400 0.054 0.000 2.360 148 K HA 0.143 4.463 4.320 0.001 0.000 0.196 148 K C -0.032 176.614 176.600 0.078 0.000 1.049 148 K CA 0.002 56.334 56.287 0.076 0.000 1.049 148 K CB 0.927 33.463 32.500 0.061 0.000 0.881 148 K HN -0.034 nan 8.250 nan 0.000 0.542 149 N N 1.284 120.017 118.700 0.055 0.000 2.549 149 N HA 0.130 4.870 4.740 0.001 0.000 0.281 149 N C -2.542 172.961 175.510 -0.013 0.000 1.084 149 N CA -1.055 52.015 53.050 0.032 0.000 0.862 149 N CB 2.085 40.638 38.487 0.110 0.000 1.333 149 N HN -0.124 nan 8.380 nan 0.000 0.523 150 P HA 0.022 nan 4.420 nan 0.000 0.245 150 P C -0.435 176.646 177.300 -0.365 0.000 1.206 150 P CA 0.869 63.793 63.100 -0.293 0.000 0.781 150 P CB 0.361 31.803 31.700 -0.429 0.000 0.994 151 H N -0.327 118.802 119.070 0.098 0.000 2.572 151 H HA 0.289 4.845 4.556 0.001 0.000 0.359 151 H C 0.382 175.799 175.328 0.148 0.000 1.134 151 H CA -0.878 55.221 56.048 0.084 0.000 1.187 151 H CB 0.929 30.704 29.762 0.022 0.000 1.597 151 H HN -0.105 nan 8.280 nan 0.000 0.524 152 N N 1.766 120.600 118.700 0.223 0.000 2.492 152 N HA 0.049 4.790 4.740 0.001 0.000 0.260 152 N C -0.297 175.361 175.510 0.247 0.000 1.215 152 N CA 0.384 53.533 53.050 0.164 0.000 0.923 152 N CB 0.534 39.073 38.487 0.088 0.000 1.092 152 N HN 0.549 nan 8.380 nan 0.000 0.448 153 Y N -1.770 118.588 120.300 0.096 0.000 2.655 153 Y HA 0.684 5.234 4.550 0.001 0.000 0.336 153 Y C -0.655 175.369 175.900 0.207 0.000 1.154 153 Y CA -1.439 56.713 58.100 0.087 0.000 1.055 153 Y CB 1.376 39.832 38.460 -0.007 0.000 1.295 153 Y HN 0.562 nan 8.280 nan 0.000 0.465 154 R N 1.144 121.834 120.500 0.317 0.000 2.680 154 R HA 0.658 4.999 4.340 0.001 0.000 0.269 154 R C -2.396 174.150 176.300 0.410 0.000 1.026 154 R CA -0.709 55.569 56.100 0.297 0.000 0.889 154 R CB 2.122 32.518 30.300 0.161 0.000 1.241 154 R HN 0.718 nan 8.270 nan 0.000 0.463 155 F N 1.265 121.370 119.950 0.259 0.000 2.421 155 F HA 0.622 5.150 4.527 0.001 0.000 0.337 155 F C -0.783 175.098 175.800 0.136 0.000 1.105 155 F CA -0.412 57.702 58.000 0.190 0.000 1.049 155 F CB 2.149 41.288 39.000 0.233 0.000 1.139 155 F HN 0.618 nan 8.300 nan 0.000 0.479 156 S N 6.963 122.096 115.700 -0.946 0.000 2.672 156 S HA 0.568 5.038 4.470 0.001 0.000 0.291 156 S C -2.017 171.963 174.600 -1.034 0.000 1.145 156 S CA -0.668 57.108 58.200 -0.707 0.000 1.013 156 S CB 0.858 63.925 63.200 -0.221 0.000 1.017 156 S HN 0.719 nan 8.310 nan 0.000 0.487 157 L N 6.870 127.587 121.223 -0.844 0.000 2.262 157 L HA 0.620 4.960 4.340 0.001 0.000 0.288 157 L C -1.263 175.425 176.870 -0.304 0.000 1.035 157 L CA -0.294 54.181 54.840 -0.607 0.000 0.820 157 L CB 0.437 42.216 42.059 -0.466 0.000 1.204 157 L HN 0.687 nan 8.230 nan 0.000 0.424 158 L N 4.362 125.430 121.223 -0.259 0.000 2.322 158 L HA 0.557 4.898 4.340 0.001 0.000 0.279 158 L C 0.024 176.991 176.870 0.162 0.000 1.036 158 L CA -0.513 54.298 54.840 -0.049 0.000 0.807 158 L CB 1.713 43.656 42.059 -0.193 0.000 1.226 158 L HN 0.591 nan 8.230 nan 0.000 0.433 159 E N 2.146 122.527 120.200 0.302 0.000 2.171 159 E HA 0.295 4.645 4.350 0.001 0.000 0.271 159 E C -0.693 176.144 176.600 0.395 0.000 0.916 159 E CA -1.071 55.519 56.400 0.318 0.000 0.774 159 E CB 1.684 31.474 29.700 0.150 0.000 1.128 159 E HN 0.342 nan 8.360 nan 0.000 0.403 160 R N 2.596 123.240 120.500 0.240 0.000 2.522 160 R HA 0.129 4.469 4.340 0.001 0.000 0.284 160 R C -1.006 175.173 176.300 -0.202 0.000 1.032 160 R CA 0.169 56.073 56.100 -0.327 0.000 1.049 160 R CB 0.381 30.416 30.300 -0.442 0.000 0.956 160 R HN 0.274 nan 8.270 nan 0.000 0.422 161 V N 0.000 119.745 119.914 -0.282 0.000 2.409 161 V HA 0.000 4.121 4.120 0.001 0.000 0.244 161 V CA 0.000 62.203 62.300 -0.162 0.000 1.235 161 V CB 0.000 31.768 31.823 -0.091 0.000 1.184 161 V HN 0.000 nan 8.190 nan 0.000 0.556