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 3d9r_1_A DATA FIRST_RESID 3 DATA SEQUENCE KIFNEELAVI EAAAIAYLTA FNRADIPAVI ATYTDDGVLX GPGRPAAVGK DATA SEQUENCE DELAEVYLSV FETVGFDXAY EIKEVVQTSA DWAFVRSATE GTETNKATGV DATA SEQUENCE VTPAAYQELF LLRKSATGSW QTARYCTSKI SP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.550 176.600 -0.083 0.000 0.988 3 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 3 K CB 0.000 32.515 32.500 0.025 0.000 1.064 4 I N 0.149 120.608 120.570 -0.185 0.000 2.296 4 I HA 0.274 4.445 4.170 0.001 0.000 0.242 4 I C 0.277 176.168 176.117 -0.378 0.000 1.087 4 I CA 0.765 61.815 61.300 -0.417 0.000 1.393 4 I CB 0.036 37.532 38.000 -0.840 0.000 1.093 4 I HN 0.682 nan 8.210 nan 0.000 0.421 5 F N 0.261 120.211 119.950 -0.001 0.000 2.556 5 F HA 0.391 4.919 4.527 0.001 0.000 0.314 5 F C 0.344 176.145 175.800 0.002 0.000 1.106 5 F CA -2.349 55.649 58.000 -0.004 0.000 0.911 5 F CB -0.102 38.890 39.000 -0.013 0.000 1.190 5 F HN -0.111 nan 8.300 nan 0.000 0.448 6 N N -0.478 118.347 118.700 0.208 0.000 2.463 6 N HA -0.014 4.726 4.740 0.001 0.000 0.181 6 N C -0.475 175.087 175.510 0.087 0.000 1.078 6 N CA 0.149 53.274 53.050 0.124 0.000 0.902 6 N CB -0.374 38.159 38.487 0.076 0.000 0.970 6 N HN 0.735 nan 8.380 nan 0.000 0.451 7 E N 1.197 121.432 120.200 0.059 0.000 2.104 7 E HA 0.053 4.404 4.350 0.001 0.000 0.278 7 E C 0.295 176.849 176.600 -0.077 0.000 1.127 7 E CA -0.199 56.182 56.400 -0.032 0.000 0.897 7 E CB 0.749 30.398 29.700 -0.086 0.000 1.043 7 E HN 0.206 nan 8.360 nan 0.000 0.410 8 E N 2.630 122.808 120.200 -0.036 0.000 2.160 8 E HA -0.209 4.141 4.350 0.001 0.000 0.195 8 E C 1.664 178.116 176.600 -0.246 0.000 0.991 8 E CA 0.924 57.296 56.400 -0.047 0.000 0.810 8 E CB 0.083 29.819 29.700 0.060 0.000 0.742 8 E HN 0.618 nan 8.360 nan 0.000 0.466 9 L N 0.242 121.310 121.223 -0.257 0.000 2.083 9 L HA -0.200 4.141 4.340 0.001 0.000 0.209 9 L C 2.567 179.194 176.870 -0.405 0.000 1.083 9 L CA 1.137 55.775 54.840 -0.336 0.000 0.752 9 L CB -0.480 41.426 42.059 -0.255 0.000 0.899 9 L HN 0.078 nan 8.230 nan 0.000 0.433 10 A N -0.362 122.184 122.820 -0.457 0.000 1.902 10 A HA -0.147 4.173 4.320 0.001 0.000 0.217 10 A C 2.299 179.431 177.584 -0.754 0.000 1.181 10 A CA 1.741 53.353 52.037 -0.708 0.000 0.623 10 A CB -0.786 17.559 19.000 -1.092 0.000 0.818 10 A HN 0.207 nan 8.150 nan 0.000 0.443 11 V N 0.195 119.789 119.914 -0.534 0.000 2.343 11 V HA -0.287 3.834 4.120 0.001 0.000 0.247 11 V C 2.401 178.317 176.094 -0.296 0.000 1.051 11 V CA 2.096 64.301 62.300 -0.159 0.000 1.036 11 V CB -0.777 31.112 31.823 0.111 0.000 0.654 11 V HN 0.571 nan 8.190 nan 0.000 0.451 12 I N -0.063 120.148 120.570 -0.599 0.000 2.202 12 I HA -0.243 3.927 4.170 0.001 0.000 0.242 12 I C 2.624 178.461 176.117 -0.468 0.000 1.091 12 I CA 1.940 62.776 61.300 -0.773 0.000 1.368 12 I CB -0.366 37.039 38.000 -0.990 0.000 1.058 12 I HN 0.369 nan 8.210 nan 0.000 0.410 13 E N 1.244 121.200 120.200 -0.407 0.000 2.077 13 E HA -0.251 4.099 4.350 0.001 0.000 0.193 13 E C 2.300 178.740 176.600 -0.266 0.000 0.989 13 E CA 1.246 57.452 56.400 -0.323 0.000 0.800 13 E CB -0.050 29.484 29.700 -0.275 0.000 0.746 13 E HN 0.469 nan 8.360 nan 0.000 0.452 14 A N 1.360 124.049 122.820 -0.218 0.000 1.903 14 A HA -0.243 4.078 4.320 0.001 0.000 0.219 14 A C 2.422 179.940 177.584 -0.110 0.000 1.191 14 A CA 2.262 54.241 52.037 -0.095 0.000 0.638 14 A CB -0.976 18.056 19.000 0.053 0.000 0.823 14 A HN 0.443 nan 8.150 nan 0.000 0.451 15 A N -0.480 122.261 122.820 -0.132 0.000 1.902 15 A HA 0.171 4.492 4.320 0.001 0.000 0.217 15 A C 2.514 179.959 177.584 -0.231 0.000 1.181 15 A CA 2.169 54.138 52.037 -0.115 0.000 0.623 15 A CB -0.993 17.982 19.000 -0.043 0.000 0.818 15 A HN 1.118 nan 8.150 nan 0.000 0.443 16 A N -0.109 122.459 122.820 -0.421 0.000 1.898 16 A HA -0.034 4.287 4.320 0.001 0.000 0.216 16 A C 2.107 179.418 177.584 -0.455 0.000 1.181 16 A CA 1.437 53.014 52.037 -0.766 0.000 0.620 16 A CB -0.569 17.781 19.000 -1.083 0.000 0.819 16 A HN 0.487 nan 8.150 nan 0.000 0.442 17 I N -0.193 120.160 120.570 -0.362 0.000 2.286 17 I HA -0.260 3.910 4.170 0.001 0.000 0.248 17 I C 2.928 178.885 176.117 -0.265 0.000 1.115 17 I CA 0.925 61.989 61.300 -0.392 0.000 1.392 17 I CB -0.342 37.487 38.000 -0.286 0.000 1.065 17 I HN 0.361 nan 8.210 nan 0.000 0.418 18 A N 0.366 123.094 122.820 -0.153 0.000 1.940 18 A HA -0.290 4.031 4.320 0.001 0.000 0.219 18 A C 2.274 179.818 177.584 -0.066 0.000 1.176 18 A CA 1.674 53.660 52.037 -0.085 0.000 0.631 18 A CB -0.945 18.029 19.000 -0.044 0.000 0.814 18 A HN 0.560 nan 8.150 nan 0.000 0.446 19 Y N 0.443 120.653 120.300 -0.150 0.000 2.133 19 Y HA -0.123 4.427 4.550 0.000 0.000 0.287 19 Y C 1.916 177.797 175.900 -0.032 0.000 1.134 19 Y CA 1.859 59.902 58.100 -0.095 0.000 1.133 19 Y CB -0.421 37.995 38.460 -0.073 0.000 0.987 19 Y HN 0.192 nan 8.280 nan 0.000 0.502 20 L N -0.002 121.119 121.223 -0.170 0.000 2.079 20 L HA -0.238 4.103 4.340 0.001 0.000 0.210 20 L C 2.605 179.387 176.870 -0.148 0.000 1.081 20 L CA 2.069 56.786 54.840 -0.204 0.000 0.752 20 L CB -1.141 40.775 42.059 -0.238 0.000 0.896 20 L HN 0.438 nan 8.230 nan 0.000 0.433 21 T N -2.803 111.655 114.554 -0.161 0.000 2.812 21 T HA -0.050 4.300 4.350 0.001 0.000 0.264 21 T C 2.012 176.666 174.700 -0.077 0.000 1.042 21 T CA 0.766 62.837 62.100 -0.047 0.000 1.140 21 T CB -0.433 68.422 68.868 -0.021 0.000 0.870 21 T HN 0.284 nan 8.240 nan 0.000 0.445 22 A N 1.041 123.781 122.820 -0.133 0.000 1.908 22 A HA 0.033 4.354 4.320 0.001 0.000 0.218 22 A C 2.074 179.538 177.584 -0.199 0.000 1.181 22 A CA 1.586 53.528 52.037 -0.158 0.000 0.627 22 A CB -1.227 17.684 19.000 -0.148 0.000 0.818 22 A HN 0.515 nan 8.150 nan 0.000 0.445 23 F N 1.031 120.737 119.950 -0.406 0.000 2.102 23 F HA -0.181 4.347 4.527 0.001 0.000 0.298 23 F C 2.029 177.770 175.800 -0.098 0.000 1.105 23 F CA 2.029 59.861 58.000 -0.281 0.000 1.239 23 F CB -0.295 38.388 39.000 -0.527 0.000 0.991 23 F HN 0.307 nan 8.300 nan 0.000 0.474 24 N N 0.390 119.129 118.700 0.065 0.000 2.289 24 N HA -0.139 4.601 4.740 0.001 0.000 0.184 24 N C 1.510 176.981 175.510 -0.065 0.000 1.016 24 N CA 1.061 54.152 53.050 0.068 0.000 0.872 24 N CB -0.157 38.420 38.487 0.151 0.000 0.973 24 N HN 0.260 nan 8.380 nan 0.000 0.433 25 R N -0.111 120.308 120.500 -0.135 0.000 2.313 25 R HA 0.241 4.582 4.340 0.001 0.000 0.199 25 R C 0.491 176.585 176.300 -0.344 0.000 0.958 25 R CA 0.554 56.547 56.100 -0.178 0.000 1.047 25 R CB 0.062 30.279 30.300 -0.139 0.000 0.955 25 R HN 0.163 nan 8.270 nan 0.000 0.481 26 A N 2.267 124.728 122.820 -0.598 0.000 2.745 26 A HA -0.187 4.133 4.320 0.001 0.000 0.296 26 A C -0.223 176.883 177.584 -0.797 0.000 1.500 26 A CA 1.015 52.324 52.037 -1.213 0.000 0.766 26 A CB -1.591 16.781 19.000 -1.047 0.000 1.030 26 A HN 0.394 nan 8.150 nan 0.000 0.489 27 D N -0.075 120.031 120.400 -0.490 0.000 2.479 27 D HA 0.510 5.151 4.640 0.001 0.000 0.218 27 D C 1.156 177.339 176.300 -0.196 0.000 1.131 27 D CA -0.290 53.546 54.000 -0.274 0.000 0.916 27 D CB -0.024 40.667 40.800 -0.182 0.000 1.022 27 D HN 0.435 nan 8.370 nan 0.000 0.515 28 I N 3.817 124.303 120.570 -0.140 0.000 2.202 28 I HA -0.109 4.062 4.170 0.001 0.000 0.242 28 I C -0.702 175.413 176.117 -0.003 0.000 1.091 28 I CA 0.521 61.813 61.300 -0.013 0.000 1.368 28 I CB -1.184 36.874 38.000 0.097 0.000 1.058 28 I HN 0.293 nan 8.210 nan 0.000 0.410 29 P HA -0.163 nan 4.420 nan 0.000 0.215 29 P C 1.559 178.863 177.300 0.008 0.000 1.153 29 P CA 1.850 64.956 63.100 0.010 0.000 0.853 29 P CB -0.011 31.688 31.700 -0.001 0.000 0.788 30 A N -0.610 122.198 122.820 -0.021 0.000 1.902 30 A HA -0.154 4.167 4.320 0.001 0.000 0.217 30 A C 2.362 179.947 177.584 0.001 0.000 1.181 30 A CA 1.780 53.805 52.037 -0.020 0.000 0.623 30 A CB -1.723 17.247 19.000 -0.051 0.000 0.818 30 A HN 0.016 nan 8.150 nan 0.000 0.443 31 V N 0.617 120.515 119.914 -0.026 0.000 2.255 31 V HA -0.276 3.844 4.120 0.001 0.000 0.247 31 V C 2.444 178.632 176.094 0.156 0.000 1.051 31 V CA 1.956 64.263 62.300 0.011 0.000 1.018 31 V CB -0.684 31.021 31.823 -0.196 0.000 0.641 31 V HN 0.521 nan 8.190 nan 0.000 0.445 32 I N 0.643 121.287 120.570 0.123 0.000 2.264 32 I HA -0.208 3.963 4.170 0.001 0.000 0.248 32 I C 2.587 178.840 176.117 0.225 0.000 1.111 32 I CA 1.947 63.372 61.300 0.208 0.000 1.382 32 I CB -1.689 36.386 38.000 0.124 0.000 1.060 32 I HN 0.324 nan 8.210 nan 0.000 0.418 33 A N 0.418 123.318 122.820 0.133 0.000 2.121 33 A HA -0.143 4.177 4.320 0.001 0.000 0.218 33 A C 2.261 179.899 177.584 0.090 0.000 1.154 33 A CA 1.767 53.861 52.037 0.096 0.000 0.679 33 A CB -0.977 18.053 19.000 0.050 0.000 0.795 33 A HN 0.558 nan 8.150 nan 0.000 0.458 34 T N -3.820 110.788 114.554 0.090 0.000 3.085 34 T HA 0.072 4.423 4.350 0.001 0.000 0.263 34 T C 0.493 175.159 174.700 -0.056 0.000 1.127 34 T CA 0.280 62.381 62.100 0.001 0.000 1.103 34 T CB -0.468 68.379 68.868 -0.035 0.000 0.921 34 T HN 0.316 nan 8.240 nan 0.000 0.510 35 Y N 2.864 123.194 120.300 0.049 0.000 2.335 35 Y HA 0.432 4.982 4.550 0.001 0.000 0.323 35 Y C 1.475 177.397 175.900 0.037 0.000 1.224 35 Y CA -0.901 57.228 58.100 0.047 0.000 1.241 35 Y CB 0.940 39.438 38.460 0.063 0.000 1.235 35 Y HN 0.134 nan 8.280 nan 0.000 0.492 36 T N -2.052 112.630 114.554 0.214 0.000 2.748 36 T HA -0.009 4.341 4.350 0.001 0.000 0.304 36 T C 0.678 175.459 174.700 0.134 0.000 1.041 36 T CA -0.528 61.648 62.100 0.127 0.000 1.033 36 T CB 0.578 69.504 68.868 0.095 0.000 0.995 36 T HN 0.566 nan 8.240 nan 0.000 0.536 37 D N 0.839 121.288 120.400 0.081 0.000 2.178 37 D HA -0.063 4.577 4.640 0.001 0.000 0.201 37 D C 1.278 177.614 176.300 0.059 0.000 0.980 37 D CA 1.340 55.378 54.000 0.064 0.000 0.842 37 D CB -0.243 40.583 40.800 0.043 0.000 0.948 37 D HN 0.867 nan 8.370 nan 0.000 0.472 38 D N -0.344 120.098 120.400 0.071 0.000 2.491 38 D HA 0.141 4.782 4.640 0.001 0.000 0.228 38 D C 0.848 177.201 176.300 0.087 0.000 1.183 38 D CA -0.458 53.582 54.000 0.067 0.000 0.827 38 D CB -0.610 40.231 40.800 0.069 0.000 0.989 38 D HN -0.083 nan 8.370 nan 0.000 0.494 39 G N -0.094 108.773 108.800 0.111 0.000 2.432 39 G HA2 0.377 4.338 3.960 0.001 0.000 0.239 39 G HA3 0.377 4.338 3.960 0.001 0.000 0.239 39 G C -0.169 174.763 174.900 0.054 0.000 1.291 39 G CA -0.298 44.907 45.100 0.176 0.000 0.863 39 G HN 0.158 nan 8.290 nan 0.000 0.560 40 V N 3.217 123.204 119.914 0.121 0.000 2.448 40 V HA 0.486 4.606 4.120 0.001 0.000 0.295 40 V C 0.155 176.311 176.094 0.103 0.000 1.025 40 V CA -0.761 61.572 62.300 0.056 0.000 0.859 40 V CB 1.079 32.940 31.823 0.064 0.000 0.988 40 V HN 0.766 nan 8.190 nan 0.000 0.431 44 P HA 0.468 nan 4.420 nan 0.000 0.275 44 P C 1.011 178.332 177.300 0.035 0.000 1.228 44 P CA 1.235 64.359 63.100 0.041 0.000 0.786 44 P CB 1.283 33.034 31.700 0.086 0.000 0.927 45 G N 1.123 109.934 108.800 0.019 0.000 2.184 45 G HA2 -0.262 3.698 3.960 0.001 0.000 0.264 45 G HA3 -0.262 3.698 3.960 0.001 0.000 0.264 45 G C 0.159 175.060 174.900 0.001 0.000 0.975 45 G CA -0.049 45.060 45.100 0.015 0.000 0.642 45 G HN 0.641 nan 8.290 nan 0.000 0.536 46 R N 0.153 120.647 120.500 -0.011 0.000 2.673 46 R HA 0.544 4.884 4.340 0.001 0.000 0.281 46 R C -2.564 173.718 176.300 -0.030 0.000 0.991 46 R CA -1.738 54.347 56.100 -0.025 0.000 0.896 46 R CB 1.698 31.972 30.300 -0.043 0.000 1.201 46 R HN 0.072 nan 8.270 nan 0.000 0.457 47 P HA 0.059 nan 4.420 nan 0.000 0.271 47 P C -0.790 176.486 177.300 -0.040 0.000 1.233 47 P CA -0.416 62.665 63.100 -0.030 0.000 0.789 47 P CB 0.437 32.122 31.700 -0.025 0.000 0.951 48 A N 1.252 124.050 122.820 -0.036 0.000 2.567 48 A HA 0.376 4.697 4.320 0.001 0.000 0.240 48 A C 0.517 178.073 177.584 -0.047 0.000 1.053 48 A CA 0.323 52.336 52.037 -0.039 0.000 0.755 48 A CB -0.780 18.204 19.000 -0.026 0.000 0.978 48 A HN 0.597 nan 8.150 nan 0.000 0.507 49 A N 3.009 125.788 122.820 -0.068 0.000 2.260 49 A HA 0.565 4.886 4.320 0.001 0.000 0.308 49 A C -0.330 177.210 177.584 -0.073 0.000 1.254 49 A CA -0.390 51.599 52.037 -0.080 0.000 0.874 49 A CB 0.392 19.317 19.000 -0.125 0.000 1.153 49 A HN 1.099 nan 8.150 nan 0.000 0.527 50 V N 2.701 122.586 119.914 -0.049 0.000 2.350 50 V HA 0.750 4.870 4.120 0.001 0.000 0.285 50 V C 0.593 176.671 176.094 -0.026 0.000 1.014 50 V CA 0.598 62.880 62.300 -0.029 0.000 0.831 50 V CB 0.334 32.151 31.823 -0.009 0.000 1.000 50 V HN 1.951 nan 8.190 nan 0.000 0.433 51 G N 4.446 113.227 108.800 -0.031 0.000 2.629 51 G HA2 -0.127 3.834 3.960 0.001 0.000 0.686 51 G HA3 -0.127 3.834 3.960 0.001 0.000 0.686 51 G C 0.073 174.950 174.900 -0.039 0.000 1.232 51 G CA -0.188 44.901 45.100 -0.017 0.000 0.803 51 G HN 0.598 nan 8.290 nan 0.000 0.638 52 K N -0.313 120.080 120.400 -0.012 0.000 2.147 52 K HA -0.083 4.237 4.320 0.001 0.000 0.205 52 K C 1.906 178.511 176.600 0.009 0.000 1.049 52 K CA 1.640 57.925 56.287 -0.003 0.000 0.936 52 K CB -0.091 32.429 32.500 0.034 0.000 0.722 52 K HN 0.522 nan 8.250 nan 0.000 0.446 53 D N 1.008 121.413 120.400 0.009 0.000 2.104 53 D HA -0.163 4.477 4.640 0.001 0.000 0.194 53 D C 1.724 178.029 176.300 0.007 0.000 0.994 53 D CA 1.305 55.313 54.000 0.014 0.000 0.830 53 D CB -0.028 40.779 40.800 0.011 0.000 0.959 53 D HN 0.293 nan 8.370 nan 0.000 0.452 54 E N 0.070 120.263 120.200 -0.012 0.000 2.107 54 E HA -0.063 4.288 4.350 0.001 0.000 0.191 54 E C 2.435 179.009 176.600 -0.042 0.000 0.982 54 E CA 0.182 56.567 56.400 -0.026 0.000 0.809 54 E CB -0.005 29.673 29.700 -0.037 0.000 0.756 54 E HN 0.250 nan 8.360 nan 0.000 0.459 55 L N 0.724 121.913 121.223 -0.057 0.000 2.042 55 L HA -0.224 4.117 4.340 0.001 0.000 0.210 55 L C 2.628 179.573 176.870 0.126 0.000 1.076 55 L CA 1.104 55.914 54.840 -0.050 0.000 0.749 55 L CB -0.550 41.422 42.059 -0.145 0.000 0.893 55 L HN 0.146 nan 8.230 nan 0.000 0.432 56 A N 0.157 123.048 122.820 0.119 0.000 1.865 56 A HA -0.270 4.051 4.320 0.001 0.000 0.217 56 A C 2.135 179.797 177.584 0.130 0.000 1.191 56 A CA 2.021 54.151 52.037 0.154 0.000 0.623 56 A CB -0.637 18.421 19.000 0.096 0.000 0.826 56 A HN 0.457 nan 8.150 nan 0.000 0.444 57 E N -0.639 119.599 120.200 0.065 0.000 2.070 57 E HA -0.172 4.178 4.350 0.001 0.000 0.197 57 E C 1.987 178.601 176.600 0.023 0.000 1.004 57 E CA 1.552 57.976 56.400 0.041 0.000 0.805 57 E CB -0.328 29.381 29.700 0.014 0.000 0.744 57 E HN 0.393 nan 8.360 nan 0.000 0.451 58 V N 0.164 120.060 119.914 -0.030 0.000 2.323 58 V HA -0.239 3.881 4.120 0.001 0.000 0.244 58 V C 1.837 177.854 176.094 -0.127 0.000 1.041 58 V CA 1.677 63.906 62.300 -0.118 0.000 1.025 58 V CB -0.518 31.162 31.823 -0.237 0.000 0.656 58 V HN 0.263 nan 8.190 nan 0.000 0.451 59 Y N -0.220 120.088 120.300 0.013 0.000 2.181 59 Y HA -0.173 4.377 4.550 0.000 0.000 0.288 59 Y C 2.266 178.199 175.900 0.055 0.000 1.146 59 Y CA 1.246 59.342 58.100 -0.006 0.000 1.164 59 Y CB -0.604 37.949 38.460 0.155 0.000 0.982 59 Y HN 0.117 nan 8.280 nan 0.000 0.515 60 L N -0.939 120.437 121.223 0.255 0.000 1.990 60 L HA -0.341 4.000 4.340 0.001 0.000 0.213 60 L C 2.769 179.727 176.870 0.146 0.000 1.072 60 L CA 2.033 56.998 54.840 0.208 0.000 0.755 60 L CB -0.734 41.408 42.059 0.137 0.000 0.889 60 L HN 0.273 nan 8.230 nan 0.000 0.432 61 S N -0.942 114.804 115.700 0.076 0.000 2.368 61 S HA -0.155 4.315 4.470 0.001 0.000 0.225 61 S C 1.948 176.568 174.600 0.033 0.000 1.030 61 S CA 1.444 59.671 58.200 0.045 0.000 0.999 61 S CB -0.289 62.920 63.200 0.015 0.000 0.844 61 S HN 0.198 nan 8.310 nan 0.000 0.459 62 V N 1.036 120.934 119.914 -0.026 0.000 2.255 62 V HA -0.124 3.996 4.120 0.001 0.000 0.247 62 V C 2.240 178.329 176.094 -0.009 0.000 1.051 62 V CA 2.172 64.438 62.300 -0.056 0.000 1.018 62 V CB -1.005 30.702 31.823 -0.192 0.000 0.641 62 V HN 0.546 nan 8.190 nan 0.000 0.445 63 F N 0.303 120.350 119.950 0.162 0.000 2.407 63 F HA -0.039 4.488 4.527 0.000 0.000 0.299 63 F C 2.341 178.174 175.800 0.055 0.000 1.097 63 F CA 0.876 58.933 58.000 0.095 0.000 1.422 63 F CB -0.692 38.330 39.000 0.036 0.000 1.067 63 F HN 0.237 nan 8.300 nan 0.000 0.539 64 E N -0.490 119.829 120.200 0.199 0.000 2.150 64 E HA -0.127 4.223 4.350 0.001 0.000 0.193 64 E C 1.853 178.502 176.600 0.082 0.000 0.985 64 E CA 1.688 58.159 56.400 0.118 0.000 0.814 64 E CB -0.114 29.638 29.700 0.087 0.000 0.752 64 E HN 0.325 nan 8.360 nan 0.000 0.466 65 T N -0.384 114.215 114.554 0.075 0.000 3.033 65 T HA 0.108 4.459 4.350 0.001 0.000 0.248 65 T C 0.458 175.166 174.700 0.013 0.000 1.040 65 T CA 0.200 62.325 62.100 0.041 0.000 1.133 65 T CB 0.688 69.578 68.868 0.037 0.000 0.895 65 T HN -0.150 nan 8.240 nan 0.000 0.465 66 V N 0.710 120.631 119.914 0.013 0.000 2.789 66 V HA 0.725 4.845 4.120 0.001 0.000 0.311 66 V C -0.084 175.953 176.094 -0.095 0.000 1.073 66 V CA -1.174 61.050 62.300 -0.127 0.000 0.921 66 V CB 1.927 33.547 31.823 -0.339 0.000 1.009 66 V HN 0.358 nan 8.190 nan 0.000 0.426 67 G N 2.410 111.114 108.800 -0.160 0.000 2.335 67 G HA2 0.647 4.607 3.960 0.001 0.000 0.314 67 G HA3 0.647 4.607 3.960 0.001 0.000 0.314 67 G C -1.166 173.645 174.900 -0.149 0.000 1.129 67 G CA -0.186 44.883 45.100 -0.051 0.000 0.912 67 G HN 0.354 nan 8.290 nan 0.000 0.443 68 F N 1.517 121.557 119.950 0.150 0.000 2.421 68 F HA 0.464 4.991 4.527 0.001 0.000 0.337 68 F C 0.390 176.274 175.800 0.140 0.000 1.105 68 F CA -0.516 57.595 58.000 0.185 0.000 1.049 68 F CB 2.340 41.517 39.000 0.294 0.000 1.139 68 F HN 0.431 nan 8.300 nan 0.000 0.479 72 Y N -0.081 120.275 120.300 0.093 0.000 2.496 72 Y HA 0.881 5.432 4.550 0.001 0.000 0.331 72 Y C -0.129 175.819 175.900 0.079 0.000 1.140 72 Y CA -0.911 57.248 58.100 0.099 0.000 1.166 72 Y CB 1.407 39.930 38.460 0.105 0.000 1.249 72 Y HN 0.789 nan 8.280 nan 0.000 0.479 73 E N 2.589 122.946 120.200 0.262 0.000 2.275 73 E HA 0.418 4.768 4.350 0.001 0.000 0.270 73 E C -1.554 175.186 176.600 0.233 0.000 0.882 73 E CA -0.922 55.589 56.400 0.185 0.000 0.758 73 E CB 1.539 31.295 29.700 0.094 0.000 1.195 73 E HN 0.688 nan 8.360 nan 0.000 0.419 74 I N 4.805 125.496 120.570 0.201 0.000 2.352 74 I HA 0.113 4.283 4.170 0.001 0.000 0.290 74 I C 0.999 177.169 176.117 0.087 0.000 1.036 74 I CA -0.185 61.194 61.300 0.132 0.000 1.336 74 I CB 1.047 39.091 38.000 0.074 0.000 1.407 74 I HN 0.544 nan 8.210 nan 0.000 0.497 75 K N 4.908 125.363 120.400 0.092 0.000 2.202 75 K HA 0.108 4.428 4.320 0.001 0.000 0.201 75 K C 0.303 176.934 176.600 0.053 0.000 1.051 75 K CA 0.718 57.049 56.287 0.074 0.000 0.977 75 K CB 0.522 33.076 32.500 0.091 0.000 0.792 75 K HN 0.767 nan 8.250 nan 0.000 0.469 76 E N -0.621 119.611 120.200 0.053 0.000 2.375 76 E HA 0.417 4.768 4.350 0.001 0.000 0.280 76 E C -1.267 175.294 176.600 -0.065 0.000 0.972 76 E CA -0.865 55.538 56.400 0.005 0.000 0.782 76 E CB 1.919 31.650 29.700 0.051 0.000 1.229 76 E HN -0.272 nan 8.360 nan 0.000 0.439 77 V N 1.521 121.333 119.914 -0.169 0.000 2.525 77 V HA 0.494 4.615 4.120 0.001 0.000 0.299 77 V C -0.829 175.027 176.094 -0.397 0.000 1.034 77 V CA -0.744 61.388 62.300 -0.281 0.000 0.863 77 V CB 1.575 33.241 31.823 -0.261 0.000 0.999 77 V HN 0.604 nan 8.190 nan 0.000 0.423 78 V N 4.377 123.904 119.914 -0.645 0.000 2.577 78 V HA 0.458 4.579 4.120 0.001 0.000 0.303 78 V C -0.393 175.387 176.094 -0.524 0.000 1.042 78 V CA -0.584 61.303 62.300 -0.688 0.000 0.872 78 V CB 1.903 33.042 31.823 -1.140 0.000 0.998 78 V HN 0.948 nan 8.190 nan 0.000 0.423 79 Q N 1.933 121.555 119.800 -0.297 0.000 2.303 79 Q HA 0.372 4.712 4.340 0.001 0.000 0.257 79 Q C 0.909 176.897 176.000 -0.020 0.000 0.941 79 Q CA 0.071 55.786 55.803 -0.146 0.000 0.931 79 Q CB 1.681 30.349 28.738 -0.116 0.000 1.215 79 Q HN 0.986 nan 8.270 nan 0.000 0.437 80 T N -0.597 114.020 114.554 0.105 0.000 3.040 80 T HA 0.181 4.532 4.350 0.001 0.000 0.252 80 T C 0.618 175.420 174.700 0.169 0.000 1.064 80 T CA 0.634 62.827 62.100 0.155 0.000 1.110 80 T CB 0.211 69.221 68.868 0.237 0.000 0.921 80 T HN 0.526 nan 8.240 nan 0.000 0.480 81 S N -0.773 115.070 115.700 0.239 0.000 2.727 81 S HA 0.762 5.232 4.470 0.001 0.000 0.278 81 S C 1.289 176.048 174.600 0.266 0.000 1.186 81 S CA -0.414 57.922 58.200 0.226 0.000 0.836 81 S CB 0.887 64.231 63.200 0.241 0.000 1.186 81 S HN 0.305 nan 8.310 nan 0.000 0.499 82 A N 0.599 123.542 122.820 0.206 0.000 1.917 82 A HA -0.055 4.266 4.320 0.001 0.000 0.219 82 A C 1.211 178.894 177.584 0.165 0.000 1.182 82 A CA 2.114 54.253 52.037 0.170 0.000 0.633 82 A CB -0.889 18.170 19.000 0.098 0.000 0.819 82 A HN 0.788 nan 8.150 nan 0.000 0.448 83 D N -3.404 117.071 120.400 0.125 0.000 2.431 83 D HA 0.192 4.833 4.640 0.001 0.000 0.213 83 D C -0.803 175.341 176.300 -0.260 0.000 1.130 83 D CA 0.058 53.933 54.000 -0.209 0.000 0.834 83 D CB 0.196 40.837 40.800 -0.265 0.000 0.985 83 D HN 0.566 nan 8.370 nan 0.000 0.504 84 W N 0.849 122.353 121.300 0.339 0.000 2.915 84 W HA 0.647 5.308 4.660 0.001 0.000 0.337 84 W C -0.476 176.260 176.519 0.362 0.000 1.102 84 W CA -0.697 56.877 57.345 0.381 0.000 1.224 84 W CB 1.802 31.390 29.460 0.213 0.000 1.416 84 W HN -0.224 nan 8.180 nan 0.000 0.503 85 A N 2.442 125.587 122.820 0.543 0.000 2.609 85 A HA 0.896 5.216 4.320 0.001 0.000 0.291 85 A C -1.885 175.873 177.584 0.290 0.000 1.096 85 A CA -0.769 51.370 52.037 0.170 0.000 0.684 85 A CB 1.085 19.899 19.000 -0.311 0.000 1.282 85 A HN 0.817 nan 8.150 nan 0.000 0.412 86 F N -0.851 119.140 119.950 0.069 0.000 2.588 86 F HA 0.883 5.411 4.527 0.001 0.000 0.314 86 F C -1.120 174.697 175.800 0.028 0.000 1.069 86 F CA -1.243 56.811 58.000 0.090 0.000 0.931 86 F CB 1.598 40.664 39.000 0.110 0.000 1.260 86 F HN 0.379 nan 8.300 nan 0.000 0.465 87 V N 2.355 122.462 119.914 0.322 0.000 2.709 87 V HA 0.588 4.708 4.120 0.001 0.000 0.308 87 V C -0.842 175.495 176.094 0.406 0.000 1.062 87 V CA -0.814 61.601 62.300 0.192 0.000 0.901 87 V CB 1.978 33.761 31.823 -0.066 0.000 1.003 87 V HN 0.915 nan 8.190 nan 0.000 0.425 88 R N 2.520 123.199 120.500 0.300 0.000 2.494 88 R HA 0.776 5.117 4.340 0.001 0.000 0.305 88 R C -0.352 176.087 176.300 0.231 0.000 0.959 88 R CA -0.077 56.187 56.100 0.273 0.000 0.864 88 R CB 1.821 32.253 30.300 0.219 0.000 1.159 88 R HN 0.971 nan 8.270 nan 0.000 0.446 89 S N 1.952 117.809 115.700 0.261 0.000 2.697 89 S HA 0.921 5.392 4.470 0.001 0.000 0.289 89 S C -1.257 173.462 174.600 0.199 0.000 1.149 89 S CA -0.836 57.512 58.200 0.247 0.000 0.850 89 S CB 2.107 65.512 63.200 0.342 0.000 1.151 89 S HN 0.700 nan 8.310 nan 0.000 0.491 90 A N 0.740 123.681 122.820 0.201 0.000 2.549 90 A HA 0.886 5.206 4.320 0.001 0.000 0.297 90 A C -0.400 177.310 177.584 0.210 0.000 1.061 90 A CA -0.547 51.596 52.037 0.178 0.000 0.690 90 A CB 1.436 20.515 19.000 0.130 0.000 1.287 90 A HN 1.611 nan 8.150 nan 0.000 0.402 91 T N -0.774 113.911 114.554 0.218 0.000 2.893 91 T HA 0.806 5.156 4.350 0.001 0.000 0.291 91 T C -0.780 174.058 174.700 0.230 0.000 1.028 91 T CA -0.470 61.771 62.100 0.234 0.000 0.995 91 T CB 1.650 70.660 68.868 0.238 0.000 1.051 91 T HN 1.068 nan 8.240 nan 0.000 0.470 92 E N 0.766 121.085 120.200 0.199 0.000 2.413 92 E HA 0.786 5.136 4.350 0.001 0.000 0.277 92 E C -0.128 176.580 176.600 0.180 0.000 0.958 92 E CA -1.306 55.205 56.400 0.185 0.000 0.779 92 E CB 1.625 31.398 29.700 0.122 0.000 1.278 92 E HN 1.106 nan 8.360 nan 0.000 0.456 93 G N 0.730 109.638 108.800 0.181 0.000 2.564 93 G HA2 0.330 4.291 3.960 0.001 0.000 0.139 93 G HA3 0.330 4.291 3.960 0.001 0.000 0.139 93 G C -0.881 174.116 174.900 0.161 0.000 1.147 93 G CA -0.055 45.143 45.100 0.164 0.000 1.031 93 G HN 1.052 nan 8.290 nan 0.000 0.482 94 T N -1.839 112.814 114.554 0.164 0.000 2.924 94 T HA 0.777 5.127 4.350 0.001 0.000 0.291 94 T C -0.937 173.844 174.700 0.135 0.000 1.045 94 T CA -0.358 61.817 62.100 0.126 0.000 1.015 94 T CB 2.823 71.737 68.868 0.078 0.000 1.103 94 T HN 0.674 nan 8.240 nan 0.000 0.496 95 E N 0.256 120.488 120.200 0.053 0.000 2.234 95 E HA 0.511 4.862 4.350 0.001 0.000 0.266 95 E C -1.334 175.207 176.600 -0.097 0.000 0.877 95 E CA -0.768 55.571 56.400 -0.101 0.000 0.758 95 E CB 1.805 31.465 29.700 -0.068 0.000 1.170 95 E HN 0.743 nan 8.360 nan 0.000 0.415 96 T N 3.741 118.211 114.554 -0.139 0.000 2.786 96 T HA 0.221 4.572 4.350 0.001 0.000 0.283 96 T C -0.259 174.385 174.700 -0.093 0.000 0.992 96 T CA -0.740 61.313 62.100 -0.079 0.000 0.954 96 T CB 0.704 69.547 68.868 -0.042 0.000 0.934 96 T HN 0.378 nan 8.240 nan 0.000 0.440 97 N N 2.828 121.492 118.700 -0.061 0.000 2.452 97 N HA 0.053 4.793 4.740 0.001 0.000 0.266 97 N C 0.951 176.445 175.510 -0.026 0.000 1.175 97 N CA -0.022 53.001 53.050 -0.044 0.000 0.945 97 N CB 0.737 39.210 38.487 -0.025 0.000 1.063 97 N HN 0.530 nan 8.380 nan 0.000 0.472 98 K N 2.733 123.122 120.400 -0.018 0.000 2.288 98 K HA -0.048 4.272 4.320 0.001 0.000 0.201 98 K C 1.636 178.236 176.600 0.001 0.000 1.048 98 K CA 0.824 57.109 56.287 -0.004 0.000 0.956 98 K CB 0.136 32.641 32.500 0.009 0.000 0.746 98 K HN 0.583 nan 8.250 nan 0.000 0.461 99 A N 1.373 124.193 122.820 0.001 0.000 1.840 99 A HA -0.135 4.185 4.320 0.001 0.000 0.214 99 A C 2.303 179.887 177.584 0.001 0.000 1.198 99 A CA 2.117 54.156 52.037 0.003 0.000 0.608 99 A CB -0.924 18.079 19.000 0.005 0.000 0.839 99 A HN 0.399 nan 8.150 nan 0.000 0.443 100 T N -4.603 109.951 114.554 -0.001 0.000 3.067 100 T HA 0.376 4.727 4.350 0.001 0.000 0.257 100 T C 1.545 176.244 174.700 -0.002 0.000 1.105 100 T CA 1.209 63.309 62.100 -0.001 0.000 1.104 100 T CB 0.078 68.945 68.868 -0.001 0.000 0.925 100 T HN 1.782 nan 8.240 nan 0.000 0.498 101 G N 0.813 109.610 108.800 -0.005 0.000 2.205 101 G HA2 -0.254 3.706 3.960 0.001 0.000 0.261 101 G HA3 -0.254 3.706 3.960 0.001 0.000 0.261 101 G C 0.162 175.058 174.900 -0.006 0.000 0.980 101 G CA 0.072 45.168 45.100 -0.005 0.000 0.632 101 G HN 0.724 nan 8.290 nan 0.000 0.533 102 V N 1.649 121.558 119.914 -0.007 0.000 2.446 102 V HA 0.360 4.481 4.120 0.001 0.000 0.276 102 V C 0.986 177.074 176.094 -0.009 0.000 1.030 102 V CA -0.103 62.194 62.300 -0.005 0.000 1.033 102 V CB 1.412 33.233 31.823 -0.003 0.000 0.993 102 V HN 0.286 nan 8.190 nan 0.000 0.477 103 V N 5.780 125.692 119.914 -0.004 0.000 2.465 103 V HA 0.590 4.711 4.120 0.001 0.000 0.279 103 V C 0.403 176.501 176.094 0.006 0.000 1.045 103 V CA -0.190 62.109 62.300 -0.001 0.000 0.938 103 V CB 1.549 33.375 31.823 0.006 0.000 0.986 103 V HN 1.054 nan 8.190 nan 0.000 0.467 104 T N 3.524 118.084 114.554 0.010 0.000 2.909 104 T HA 0.589 4.940 4.350 0.001 0.000 0.299 104 T C -3.092 171.632 174.700 0.039 0.000 1.073 104 T CA -2.157 59.955 62.100 0.020 0.000 0.999 104 T CB 2.294 71.171 68.868 0.015 0.000 1.098 104 T HN 0.430 nan 8.240 nan 0.000 0.477 105 P HA 0.446 nan 4.420 nan 0.000 0.268 105 P C -1.009 176.333 177.300 0.069 0.000 1.205 105 P CA -0.178 62.956 63.100 0.056 0.000 0.771 105 P CB 0.518 32.241 31.700 0.038 0.000 0.858 106 A N 2.111 125.002 122.820 0.118 0.000 2.422 106 A HA 0.769 5.089 4.320 0.001 0.000 0.302 106 A C -1.115 176.557 177.584 0.148 0.000 1.041 106 A CA -0.589 51.533 52.037 0.142 0.000 0.708 106 A CB 1.757 20.968 19.000 0.352 0.000 1.257 106 A HN 0.594 nan 8.150 nan 0.000 0.414 107 A N 1.147 123.973 122.820 0.010 0.000 2.449 107 A HA 0.855 5.175 4.320 0.001 0.000 0.302 107 A C -1.632 175.877 177.584 -0.126 0.000 1.048 107 A CA -0.368 51.701 52.037 0.052 0.000 0.708 107 A CB 0.960 19.975 19.000 0.024 0.000 1.274 107 A HN 0.921 nan 8.150 nan 0.000 0.410 108 Y N 0.159 120.500 120.300 0.069 0.000 2.581 108 Y HA 0.589 5.140 4.550 0.001 0.000 0.345 108 Y C 0.028 175.943 175.900 0.025 0.000 1.036 108 Y CA -0.543 57.578 58.100 0.034 0.000 1.042 108 Y CB 2.288 40.758 38.460 0.016 0.000 1.289 108 Y HN 0.783 nan 8.280 nan 0.000 0.471 109 Q N 0.590 120.482 119.800 0.153 0.000 2.372 109 Q HA 0.777 5.118 4.340 0.001 0.000 0.273 109 Q C -1.811 174.190 176.000 0.001 0.000 1.078 109 Q CA -1.167 54.684 55.803 0.079 0.000 0.806 109 Q CB 3.137 31.898 28.738 0.038 0.000 1.332 109 Q HN 0.640 nan 8.270 nan 0.000 0.435 110 E N 1.458 121.647 120.200 -0.019 0.000 2.272 110 E HA 0.514 4.865 4.350 0.001 0.000 0.269 110 E C -1.781 174.732 176.600 -0.144 0.000 0.877 110 E CA -0.738 55.542 56.400 -0.200 0.000 0.755 110 E CB 2.408 32.043 29.700 -0.107 0.000 1.192 110 E HN 0.501 nan 8.360 nan 0.000 0.422 111 L N 3.511 124.541 121.223 -0.321 0.000 2.325 111 L HA 0.564 4.905 4.340 0.001 0.000 0.281 111 L C -1.793 174.974 176.870 -0.173 0.000 1.004 111 L CA -0.367 54.405 54.840 -0.114 0.000 0.823 111 L CB 0.381 42.377 42.059 -0.106 0.000 1.236 111 L HN 0.436 nan 8.230 nan 0.000 0.415 112 F N 5.567 125.592 119.950 0.125 0.000 2.420 112 F HA 0.520 5.047 4.527 0.000 0.000 0.342 112 F C -0.332 175.585 175.800 0.195 0.000 1.113 112 F CA -0.638 57.470 58.000 0.180 0.000 1.059 112 F CB 1.284 40.359 39.000 0.125 0.000 1.128 112 F HN 0.172 nan 8.300 nan 0.000 0.475 113 L N 4.850 126.299 121.223 0.377 0.000 2.276 113 L HA 0.487 4.828 4.340 0.001 0.000 0.286 113 L C -0.738 176.370 176.870 0.397 0.000 1.024 113 L CA -0.386 54.698 54.840 0.406 0.000 0.826 113 L CB 0.885 43.167 42.059 0.370 0.000 1.211 113 L HN 0.433 nan 8.230 nan 0.000 0.422 114 L N 3.988 125.437 121.223 0.375 0.000 2.331 114 L HA 0.662 5.003 4.340 0.001 0.000 0.275 114 L C 0.065 177.056 176.870 0.202 0.000 1.022 114 L CA -0.420 54.590 54.840 0.284 0.000 0.812 114 L CB 1.501 43.719 42.059 0.265 0.000 1.257 114 L HN 0.475 nan 8.230 nan 0.000 0.435 115 R N 2.036 122.460 120.500 -0.127 0.000 2.561 115 R HA 0.390 4.730 4.340 0.001 0.000 0.297 115 R C -0.925 174.988 176.300 -0.645 0.000 0.969 115 R CA -0.815 54.834 56.100 -0.750 0.000 0.879 115 R CB 1.443 31.057 30.300 -1.144 0.000 1.178 115 R HN 0.575 nan 8.270 nan 0.000 0.445 116 K N 2.602 122.317 120.400 -1.141 0.000 2.339 116 K HA 0.094 4.415 4.320 0.001 0.000 0.286 116 K C -0.118 176.070 176.600 -0.687 0.000 1.050 116 K CA -0.113 55.396 56.287 -1.296 0.000 0.956 116 K CB 0.853 32.337 32.500 -1.694 0.000 0.990 116 K HN 0.760 nan 8.250 nan 0.000 0.475 117 S N 2.988 118.398 115.700 -0.484 0.000 2.634 117 S HA 0.203 4.673 4.470 0.001 0.000 0.261 117 S C 1.325 175.780 174.600 -0.241 0.000 1.271 117 S CA -0.099 57.926 58.200 -0.292 0.000 0.985 117 S CB 1.382 64.466 63.200 -0.195 0.000 0.968 117 S HN 0.648 nan 8.310 nan 0.000 0.568 118 A N 0.719 123.444 122.820 -0.158 0.000 1.972 118 A HA -0.013 4.308 4.320 0.001 0.000 0.219 118 A C 2.231 179.750 177.584 -0.108 0.000 1.169 118 A CA 1.930 53.897 52.037 -0.117 0.000 0.635 118 A CB -1.734 17.220 19.000 -0.077 0.000 0.810 118 A HN 1.199 nan 8.150 nan 0.000 0.446 119 T N -4.820 109.669 114.554 -0.108 0.000 3.129 119 T HA 0.414 4.765 4.350 0.001 0.000 0.251 119 T C 1.304 175.942 174.700 -0.104 0.000 1.117 119 T CA 1.050 63.098 62.100 -0.087 0.000 1.034 119 T CB 0.178 69.007 68.868 -0.065 0.000 0.968 119 T HN 1.655 nan 8.240 nan 0.000 0.526 120 G N 0.721 109.422 108.800 -0.165 0.000 2.176 120 G HA2 -0.220 3.740 3.960 0.001 0.000 0.232 120 G HA3 -0.220 3.740 3.960 0.001 0.000 0.232 120 G C 0.155 174.915 174.900 -0.233 0.000 0.986 120 G CA -0.084 44.900 45.100 -0.194 0.000 0.643 120 G HN 0.676 nan 8.290 nan 0.000 0.522 121 S N 0.221 115.799 115.700 -0.203 0.000 2.548 121 S HA 0.475 4.945 4.470 0.001 0.000 0.277 121 S C -0.139 174.306 174.600 -0.259 0.000 1.315 121 S CA -0.264 57.853 58.200 -0.139 0.000 1.050 121 S CB 0.500 63.657 63.200 -0.072 0.000 0.918 121 S HN 0.320 nan 8.310 nan 0.000 0.497 122 W N 2.569 123.823 121.300 -0.077 0.000 2.345 122 W HA 0.362 5.023 4.660 0.001 0.000 0.308 122 W C 0.647 177.103 176.519 -0.104 0.000 1.273 122 W CA -0.376 56.906 57.345 -0.106 0.000 1.243 122 W CB 0.296 29.693 29.460 -0.104 0.000 1.260 122 W HN 0.512 nan 8.180 nan 0.000 0.509 123 Q N 1.513 121.354 119.800 0.069 0.000 2.387 123 Q HA 0.424 4.764 4.340 0.001 0.000 0.273 123 Q C -0.480 175.539 176.000 0.032 0.000 1.089 123 Q CA -1.064 54.750 55.803 0.019 0.000 0.824 123 Q CB 2.112 30.838 28.738 -0.020 0.000 1.367 123 Q HN 0.182 nan 8.270 nan 0.000 0.443 124 T N 1.325 115.862 114.554 -0.029 0.000 2.752 124 T HA 0.232 4.582 4.350 0.001 0.000 0.295 124 T C 0.702 175.468 174.700 0.109 0.000 0.923 124 T CA 0.040 62.134 62.100 -0.010 0.000 1.112 124 T CB 0.950 69.614 68.868 -0.340 0.000 0.884 124 T HN 0.731 nan 8.240 nan 0.000 0.525 125 A N 4.646 127.581 122.820 0.191 0.000 1.887 125 A HA 0.240 4.561 4.320 0.001 0.000 0.212 125 A C 1.028 178.790 177.584 0.296 0.000 1.198 125 A CA 0.580 52.767 52.037 0.250 0.000 0.628 125 A CB 0.319 19.509 19.000 0.318 0.000 0.847 125 A HN 0.524 nan 8.150 nan 0.000 0.449 126 R N -1.770 118.905 120.500 0.291 0.000 2.574 126 R HA 0.534 4.874 4.340 0.001 0.000 0.288 126 R C -2.176 174.266 176.300 0.236 0.000 1.004 126 R CA -0.424 55.822 56.100 0.244 0.000 0.895 126 R CB 1.173 31.581 30.300 0.181 0.000 1.191 126 R HN 0.367 nan 8.270 nan 0.000 0.444 127 Y N 1.295 121.618 120.300 0.040 0.000 2.421 127 Y HA 0.478 5.028 4.550 0.001 0.000 0.339 127 Y C -1.301 174.519 175.900 -0.133 0.000 0.996 127 Y CA -0.703 57.316 58.100 -0.134 0.000 1.046 127 Y CB 1.463 39.791 38.460 -0.221 0.000 1.226 127 Y HN 0.648 nan 8.280 nan 0.000 0.445 128 C N 3.757 122.636 119.300 -0.702 0.000 2.455 128 C HA 0.780 5.240 4.460 0.001 0.000 0.320 128 C C -0.148 174.357 174.990 -0.809 0.000 1.226 128 C CA -0.789 57.890 59.018 -0.566 0.000 1.569 128 C CB 1.169 28.728 27.740 -0.301 0.000 2.200 128 C HN 0.880 nan 8.230 nan 0.000 0.491 129 T N 1.328 115.561 114.554 -0.535 0.000 2.861 129 T HA 0.683 5.033 4.350 0.001 0.000 0.287 129 T C -0.892 173.757 174.700 -0.084 0.000 1.003 129 T CA -0.023 61.875 62.100 -0.337 0.000 0.977 129 T CB 1.333 70.020 68.868 -0.300 0.000 0.996 129 T HN 0.758 nan 8.240 nan 0.000 0.448 130 S N 2.873 118.578 115.700 0.008 0.000 2.536 130 S HA 0.536 5.007 4.470 0.001 0.000 0.287 130 S C -0.943 173.679 174.600 0.037 0.000 1.101 130 S CA -0.764 57.450 58.200 0.024 0.000 0.950 130 S CB 1.221 64.400 63.200 -0.035 0.000 1.056 130 S HN 0.748 nan 8.310 nan 0.000 0.481 131 K N 4.386 124.741 120.400 -0.075 0.000 2.285 131 K HA 0.357 4.677 4.320 0.001 0.000 0.286 131 K C 0.869 177.326 176.600 -0.240 0.000 1.072 131 K CA -0.236 55.814 56.287 -0.395 0.000 0.913 131 K CB 0.319 32.581 32.500 -0.397 0.000 1.067 131 K HN 0.649 nan 8.250 nan 0.000 0.479 132 I N 1.784 122.214 120.570 -0.233 0.000 2.286 132 I HA -0.176 3.994 4.170 0.001 0.000 0.245 132 I C 0.545 176.593 176.117 -0.115 0.000 1.104 132 I CA 0.653 61.879 61.300 -0.123 0.000 1.397 132 I CB 0.049 38.005 38.000 -0.073 0.000 1.072 132 I HN 0.604 nan 8.210 nan 0.000 0.417 133 S N -1.110 114.497 115.700 -0.156 0.000 2.552 133 S HA 0.501 4.972 4.470 0.001 0.000 0.272 133 S C -2.923 171.614 174.600 -0.105 0.000 1.150 133 S CA -1.271 56.870 58.200 -0.099 0.000 0.849 133 S CB 1.711 64.879 63.200 -0.053 0.000 1.113 133 S HN -0.256 nan 8.310 nan 0.000 0.458 134 P HA 0.000 nan 4.420 nan 0.000 0.216 134 P CA 0.000 63.075 63.100 -0.041 0.000 0.800 134 P CB 0.000 31.688 31.700 -0.020 0.000 0.726