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 3cf9_1_A DATA FIRST_RESID 8 DATA SEQUENCE LQSQFFIEHI LQILPHRYPM LLVDRITELQ ANQKIVAYKN ITFNEDVFNG DATA SEQUENCE HFPNKPIFPG VLIVEGMAQS GGFLAFTSLW GFDPEIAKTK IVYFMTIDKV DATA SEQUENCE KFRIPVTPGD RLEYHLEVLK HKGMIWQVGG TAQVDGKVVA EAELKAMIAE DATA SEQUENCE RE 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.940 176.870 0.116 0.000 1.165 8 L CA 0.000 54.947 54.840 0.178 0.000 0.813 8 L CB 0.000 42.176 42.059 0.196 0.000 0.961 9 Q N 1.174 121.000 119.800 0.042 0.000 2.526 9 Q HA 0.312 4.646 4.340 -0.010 0.000 0.207 9 Q C 0.411 176.367 176.000 -0.074 0.000 1.078 9 Q CA -0.188 55.498 55.803 -0.195 0.000 1.041 9 Q CB 0.740 29.097 28.738 -0.634 0.000 1.228 9 Q HN 0.690 nan 8.270 nan 0.000 0.603 10 S N -0.936 114.664 115.700 -0.166 0.000 2.549 10 S HA 0.079 4.543 4.470 -0.010 0.000 0.225 10 S C 0.190 174.721 174.600 -0.115 0.000 1.039 10 S CA -0.075 58.110 58.200 -0.026 0.000 0.942 10 S CB 0.762 63.955 63.200 -0.011 0.000 0.881 10 S HN 0.311 nan 8.310 nan 0.000 0.503 11 Q N 0.503 120.075 119.800 -0.380 0.000 2.322 11 Q HA 0.569 4.903 4.340 -0.010 0.000 0.265 11 Q C -1.817 173.723 176.000 -0.767 0.000 0.985 11 Q CA -0.092 55.453 55.803 -0.431 0.000 0.849 11 Q CB 1.330 29.877 28.738 -0.319 0.000 1.274 11 Q HN 0.264 nan 8.270 nan 0.000 0.449 12 F N 2.406 122.114 119.950 -0.404 0.000 2.569 12 F HA 0.485 5.007 4.527 -0.009 0.000 0.312 12 F C -0.466 175.150 175.800 -0.306 0.000 1.109 12 F CA -0.616 57.235 58.000 -0.248 0.000 0.919 12 F CB 1.278 40.184 39.000 -0.158 0.000 1.211 12 F HN 0.384 nan 8.300 nan 0.000 0.446 13 F N 1.922 122.149 119.950 0.463 0.000 2.525 13 F HA 0.410 4.931 4.527 -0.010 0.000 0.346 13 F C 1.357 177.225 175.800 0.114 0.000 1.072 13 F CA -0.767 57.348 58.000 0.191 0.000 1.033 13 F CB 0.406 39.477 39.000 0.119 0.000 1.324 13 F HN 0.375 nan 8.300 nan 0.000 0.491 14 I N 1.177 121.872 120.570 0.207 0.000 2.248 14 I HA -0.238 3.926 4.170 -0.010 0.000 0.248 14 I C 2.110 178.268 176.117 0.070 0.000 1.107 14 I CA 1.626 62.982 61.300 0.094 0.000 1.373 14 I CB -0.449 37.586 38.000 0.058 0.000 1.055 14 I HN 0.485 nan 8.210 nan 0.000 0.418 15 E N -0.178 120.013 120.200 -0.016 0.000 2.118 15 E HA -0.259 4.085 4.350 -0.010 0.000 0.195 15 E C 2.142 178.743 176.600 0.000 0.000 0.992 15 E CA 1.945 58.289 56.400 -0.093 0.000 0.804 15 E CB -0.701 28.851 29.700 -0.247 0.000 0.741 15 E HN 0.718 nan 8.360 nan 0.000 0.458 16 H N 0.061 119.330 119.070 0.332 0.000 2.403 16 H HA 0.127 4.677 4.556 -0.010 0.000 0.298 16 H C 2.245 177.878 175.328 0.508 0.000 1.059 16 H CA 0.770 57.142 56.048 0.540 0.000 1.363 16 H CB -0.085 30.024 29.762 0.577 0.000 1.410 16 H HN 0.046 nan 8.280 nan 0.000 0.528 17 I N 0.633 121.447 120.570 0.407 0.000 2.226 17 I HA -0.242 3.922 4.170 -0.010 0.000 0.245 17 I C 1.780 178.023 176.117 0.210 0.000 1.100 17 I CA 1.136 62.607 61.300 0.285 0.000 1.374 17 I CB -0.207 37.833 38.000 0.066 0.000 1.057 17 I HN 0.222 nan 8.210 nan 0.000 0.413 18 L N -0.041 121.271 121.223 0.149 0.000 2.191 18 L HA -0.215 4.119 4.340 -0.010 0.000 0.212 18 L C 2.449 179.348 176.870 0.049 0.000 1.103 18 L CA 1.282 56.173 54.840 0.085 0.000 0.769 18 L CB -0.457 41.640 42.059 0.062 0.000 0.908 18 L HN 0.332 nan 8.230 nan 0.000 0.438 19 Q N -0.798 119.053 119.800 0.085 0.000 2.331 19 Q HA -0.049 4.285 4.340 -0.010 0.000 0.203 19 Q C 1.844 177.731 176.000 -0.188 0.000 0.944 19 Q CA 0.696 56.484 55.803 -0.024 0.000 0.892 19 Q CB 0.444 29.208 28.738 0.044 0.000 0.983 19 Q HN 0.457 nan 8.270 nan 0.000 0.482 20 I N -0.248 120.242 120.570 -0.133 0.000 2.947 20 I HA 0.057 4.221 4.170 -0.010 0.000 0.263 20 I C 0.917 176.845 176.117 -0.315 0.000 1.130 20 I CA 0.566 61.642 61.300 -0.373 0.000 1.448 20 I CB -0.349 37.388 38.000 -0.438 0.000 1.222 20 I HN 0.079 nan 8.210 nan 0.000 0.453 21 L N 3.049 124.237 121.223 -0.058 0.000 2.350 21 L HA 0.193 4.527 4.340 -0.010 0.000 0.275 21 L C -1.296 175.571 176.870 -0.005 0.000 1.099 21 L CA -1.145 53.711 54.840 0.027 0.000 0.808 21 L CB 0.647 42.816 42.059 0.183 0.000 1.149 21 L HN -0.031 nan 8.230 nan 0.000 0.442 22 P HA 0.011 nan 4.420 nan 0.000 0.245 22 P C -0.018 177.212 177.300 -0.118 0.000 1.203 22 P CA 0.280 63.298 63.100 -0.136 0.000 0.792 22 P CB 0.123 31.679 31.700 -0.239 0.000 0.997 23 H N 0.732 119.776 119.070 -0.043 0.000 2.928 23 H HA 0.249 4.798 4.556 -0.011 0.000 0.338 23 H C 1.068 176.393 175.328 -0.005 0.000 1.047 23 H CA 0.763 56.798 56.048 -0.022 0.000 1.435 23 H CB 0.325 30.075 29.762 -0.020 0.000 1.428 23 H HN -0.084 nan 8.280 nan 0.000 0.590 24 R N 1.184 121.745 120.500 0.102 0.000 2.885 24 R HA 0.192 4.526 4.340 -0.010 0.000 0.260 24 R C -0.891 175.475 176.300 0.110 0.000 1.107 24 R CA -1.311 54.848 56.100 0.100 0.000 0.978 24 R CB 0.735 31.079 30.300 0.073 0.000 1.227 24 R HN 0.642 nan 8.270 nan 0.000 0.473 25 Y N 3.656 123.969 120.300 0.021 0.000 2.811 25 Y HA 0.025 4.570 4.550 -0.008 0.000 0.334 25 Y C -1.052 174.851 175.900 0.005 0.000 1.247 25 Y CA -0.307 57.801 58.100 0.014 0.000 1.526 25 Y CB 0.561 39.027 38.460 0.009 0.000 1.284 25 Y HN 0.294 nan 8.280 nan 0.000 0.586 26 P HA 0.151 nan 4.420 nan 0.000 0.241 26 P C -0.403 176.678 177.300 -0.364 0.000 1.783 26 P CA 0.210 62.749 63.100 -0.935 0.000 1.052 26 P CB 0.345 31.417 31.700 -1.047 0.000 1.594 27 M N -0.414 119.090 119.600 -0.159 0.000 2.414 27 M HA 0.211 4.685 4.480 -0.010 0.000 0.357 27 M C -0.079 176.236 176.300 0.025 0.000 1.059 27 M CA -0.569 54.700 55.300 -0.053 0.000 0.959 27 M CB 0.492 33.092 32.600 0.001 0.000 1.522 27 M HN 0.009 nan 8.290 nan 0.000 0.551 28 L N 1.873 123.114 121.223 0.030 0.000 2.261 28 L HA 0.356 4.690 4.340 -0.010 0.000 0.289 28 L C -0.083 176.793 176.870 0.010 0.000 1.059 28 L CA 0.430 55.290 54.840 0.033 0.000 0.816 28 L CB 0.237 42.343 42.059 0.078 0.000 1.191 28 L HN 0.234 nan 8.230 nan 0.000 0.431 29 L N 6.215 127.423 121.223 -0.026 0.000 3.202 29 L HA 0.385 4.719 4.340 -0.010 0.000 0.278 29 L C -0.841 176.083 176.870 0.090 0.000 1.268 29 L CA -0.246 54.621 54.840 0.046 0.000 1.034 29 L CB 0.470 42.568 42.059 0.066 0.000 1.407 29 L HN 0.330 nan 8.230 nan 0.000 0.581 30 V N -1.435 118.492 119.914 0.023 0.000 2.577 30 V HA 0.327 4.441 4.120 -0.010 0.000 0.303 30 V C -0.228 175.818 176.094 -0.081 0.000 1.042 30 V CA -0.525 61.785 62.300 0.017 0.000 0.872 30 V CB 2.405 34.197 31.823 -0.053 0.000 0.998 30 V HN 0.049 nan 8.190 nan 0.000 0.423 31 D N 2.287 122.571 120.400 -0.194 0.000 2.379 31 D HA 0.202 4.836 4.640 -0.010 0.000 0.218 31 D C 0.748 176.846 176.300 -0.336 0.000 1.006 31 D CA 0.518 54.375 54.000 -0.238 0.000 0.893 31 D CB 1.013 41.662 40.800 -0.251 0.000 1.019 31 D HN 0.473 nan 8.370 nan 0.000 0.503 32 R N -0.122 120.043 120.500 -0.558 0.000 2.634 32 R HA 0.465 4.799 4.340 -0.010 0.000 0.263 32 R C -1.797 174.228 176.300 -0.459 0.000 1.060 32 R CA -0.511 55.267 56.100 -0.535 0.000 0.898 32 R CB 1.582 31.485 30.300 -0.661 0.000 1.253 32 R HN -0.189 nan 8.270 nan 0.000 0.461 33 I N 2.699 123.063 120.570 -0.342 0.000 2.355 33 I HA 0.220 4.384 4.170 -0.010 0.000 0.288 33 I C 1.177 177.186 176.117 -0.180 0.000 0.999 33 I CA -0.374 60.790 61.300 -0.227 0.000 1.163 33 I CB 2.171 40.030 38.000 -0.234 0.000 1.316 33 I HN 0.812 nan 8.210 nan 0.000 0.454 34 T N 0.637 115.132 114.554 -0.098 0.000 3.037 34 T HA 0.221 4.566 4.350 -0.010 0.000 0.252 34 T C 0.475 175.142 174.700 -0.056 0.000 1.073 34 T CA 0.136 62.190 62.100 -0.077 0.000 1.091 34 T CB 0.294 69.161 68.868 -0.002 0.000 0.935 34 T HN 0.577 nan 8.240 nan 0.000 0.488 35 E N -0.268 119.914 120.200 -0.029 0.000 2.347 35 E HA 0.562 4.906 4.350 -0.010 0.000 0.285 35 E C -2.450 174.179 176.600 0.049 0.000 0.925 35 E CA -0.855 55.547 56.400 0.003 0.000 0.779 35 E CB 2.116 31.811 29.700 -0.008 0.000 1.233 35 E HN 0.162 nan 8.360 nan 0.000 0.414 36 L N 3.308 124.587 121.223 0.093 0.000 2.505 36 L HA 0.454 4.788 4.340 -0.010 0.000 0.266 36 L C -1.906 175.040 176.870 0.126 0.000 0.954 36 L CA -0.207 54.719 54.840 0.144 0.000 0.852 36 L CB 1.970 44.195 42.059 0.276 0.000 1.282 36 L HN 0.500 nan 8.230 nan 0.000 0.403 37 Q N 3.534 123.399 119.800 0.109 0.000 2.325 37 Q HA 0.813 5.147 4.340 -0.010 0.000 0.270 37 Q C -0.676 175.382 176.000 0.096 0.000 1.020 37 Q CA -0.141 55.719 55.803 0.094 0.000 0.785 37 Q CB 2.036 30.820 28.738 0.077 0.000 1.259 37 Q HN 0.879 nan 8.270 nan 0.000 0.452 38 A N 3.969 126.842 122.820 0.089 0.000 2.565 38 A HA 0.137 4.451 4.320 -0.010 0.000 0.237 38 A C 0.218 177.848 177.584 0.077 0.000 1.053 38 A CA 0.838 52.919 52.037 0.075 0.000 0.755 38 A CB -0.446 18.588 19.000 0.057 0.000 0.980 38 A HN 1.098 nan 8.150 nan 0.000 0.506 39 N N 0.206 118.966 118.700 0.100 0.000 2.815 39 N HA -0.270 4.464 4.740 -0.010 0.000 0.247 39 N C 0.860 176.443 175.510 0.121 0.000 1.030 39 N CA 1.970 55.074 53.050 0.090 0.000 0.881 39 N CB -0.713 37.754 38.487 -0.032 0.000 1.134 39 N HN 0.848 nan 8.380 nan 0.000 0.582 40 Q N -0.759 119.117 119.800 0.128 0.000 2.618 40 Q HA 0.201 4.535 4.340 -0.010 0.000 0.209 40 Q C 0.045 176.122 176.000 0.127 0.000 0.797 40 Q CA 0.547 56.422 55.803 0.119 0.000 0.888 40 Q CB 0.700 29.493 28.738 0.091 0.000 1.244 40 Q HN 0.410 nan 8.270 nan 0.000 0.626 41 K N -0.322 120.148 120.400 0.116 0.000 2.579 41 K HA 0.613 4.927 4.320 -0.010 0.000 0.284 41 K C -1.777 174.882 176.600 0.099 0.000 0.990 41 K CA -0.711 55.643 56.287 0.111 0.000 0.880 41 K CB 1.878 34.440 32.500 0.103 0.000 1.488 41 K HN 0.102 nan 8.250 nan 0.000 0.425 42 I N 1.763 122.386 120.570 0.088 0.000 2.619 42 I HA 0.481 4.646 4.170 -0.010 0.000 0.292 42 I C -1.707 174.416 176.117 0.009 0.000 1.100 42 I CA -1.098 60.238 61.300 0.061 0.000 1.043 42 I CB 2.259 40.301 38.000 0.071 0.000 1.239 42 I HN 0.518 nan 8.210 nan 0.000 0.420 43 V N 7.270 127.157 119.914 -0.045 0.000 2.378 43 V HA 0.870 4.984 4.120 -0.010 0.000 0.288 43 V C 0.053 176.093 176.094 -0.091 0.000 1.016 43 V CA -0.215 61.988 62.300 -0.162 0.000 0.840 43 V CB 0.941 32.605 31.823 -0.265 0.000 0.994 43 V HN 0.848 nan 8.190 nan 0.000 0.431 44 A N 4.759 127.553 122.820 -0.042 0.000 2.483 44 A HA 1.081 5.396 4.320 -0.010 0.000 0.286 44 A C -1.410 176.200 177.584 0.044 0.000 1.207 44 A CA -0.638 51.394 52.037 -0.008 0.000 0.764 44 A CB 2.190 21.184 19.000 -0.010 0.000 1.341 44 A HN 1.296 nan 8.150 nan 0.000 0.428 45 Y N -1.440 118.778 120.300 -0.138 0.000 2.609 45 Y HA 0.783 5.327 4.550 -0.010 0.000 0.336 45 Y C -0.942 174.838 175.900 -0.200 0.000 1.129 45 Y CA -1.034 56.886 58.100 -0.300 0.000 1.040 45 Y CB 1.447 39.759 38.460 -0.247 0.000 1.310 45 Y HN 0.673 nan 8.280 nan 0.000 0.460 46 K N 2.370 122.671 120.400 -0.164 0.000 2.345 46 K HA 0.410 4.724 4.320 -0.010 0.000 0.255 46 K C -1.362 175.237 176.600 -0.002 0.000 0.934 46 K CA -0.830 55.409 56.287 -0.080 0.000 0.801 46 K CB 1.169 33.650 32.500 -0.032 0.000 1.137 46 K HN 0.872 nan 8.250 nan 0.000 0.424 47 N N 3.272 122.009 118.700 0.060 0.000 2.530 47 N HA 0.209 4.943 4.740 -0.010 0.000 0.273 47 N C -0.456 175.022 175.510 -0.054 0.000 1.173 47 N CA -0.111 52.967 53.050 0.047 0.000 0.967 47 N CB 0.599 39.147 38.487 0.101 0.000 1.109 47 N HN 0.416 nan 8.380 nan 0.000 0.453 48 I N 1.039 121.563 120.570 -0.076 0.000 2.339 48 I HA 0.271 4.435 4.170 -0.010 0.000 0.290 48 I C 0.782 176.925 176.117 0.043 0.000 0.994 48 I CA -0.339 60.923 61.300 -0.064 0.000 1.191 48 I CB 0.753 38.669 38.000 -0.139 0.000 1.343 48 I HN 0.265 nan 8.210 nan 0.000 0.458 49 T N 4.463 119.101 114.554 0.139 0.000 2.906 49 T HA 0.361 4.705 4.350 -0.010 0.000 0.295 49 T C 0.629 175.418 174.700 0.149 0.000 1.061 49 T CA -0.406 61.769 62.100 0.126 0.000 1.000 49 T CB 1.056 70.000 68.868 0.126 0.000 1.103 49 T HN 0.376 nan 8.240 nan 0.000 0.486 50 F N 3.565 123.471 119.950 -0.074 0.000 2.216 50 F HA 0.078 4.601 4.527 -0.006 0.000 0.300 50 F C 1.836 177.706 175.800 0.117 0.000 1.085 50 F CA 1.403 59.327 58.000 -0.126 0.000 1.326 50 F CB -0.012 38.915 39.000 -0.122 0.000 1.027 50 F HN 0.667 nan 8.300 nan 0.000 0.497 51 N N 1.157 119.977 118.700 0.201 0.000 2.581 51 N HA -0.060 4.674 4.740 -0.010 0.000 0.230 51 N C -0.831 174.766 175.510 0.146 0.000 1.310 51 N CA 0.070 53.213 53.050 0.155 0.000 0.886 51 N CB -0.301 38.282 38.487 0.160 0.000 1.205 51 N HN 0.477 nan 8.380 nan 0.000 0.488 52 E N -0.287 120.021 120.200 0.180 0.000 2.199 52 E HA 0.023 4.367 4.350 -0.010 0.000 0.269 52 E C -0.139 176.490 176.600 0.050 0.000 0.899 52 E CA -0.639 55.859 56.400 0.163 0.000 0.772 52 E CB 1.732 31.551 29.700 0.198 0.000 1.155 52 E HN 0.097 nan 8.360 nan 0.000 0.408 53 D N 1.944 122.356 120.400 0.020 0.000 2.178 53 D HA -0.155 4.479 4.640 -0.010 0.000 0.201 53 D C 1.630 177.857 176.300 -0.122 0.000 0.980 53 D CA 0.727 54.713 54.000 -0.024 0.000 0.842 53 D CB 0.176 40.989 40.800 0.022 0.000 0.948 53 D HN 0.280 nan 8.370 nan 0.000 0.472 54 V N -0.397 119.372 119.914 -0.242 0.000 2.453 54 V HA -0.252 3.862 4.120 -0.010 0.000 0.252 54 V C 1.876 177.737 176.094 -0.388 0.000 1.068 54 V CA 1.621 63.684 62.300 -0.395 0.000 1.070 54 V CB -0.606 30.863 31.823 -0.591 0.000 0.664 54 V HN 0.238 nan 8.190 nan 0.000 0.461 55 F N 0.054 119.906 119.950 -0.163 0.000 2.502 55 F HA -0.040 4.484 4.527 -0.005 0.000 0.298 55 F C 2.275 177.972 175.800 -0.172 0.000 1.111 55 F CA 0.967 58.855 58.000 -0.187 0.000 1.445 55 F CB -0.409 38.399 39.000 -0.321 0.000 1.081 55 F HN 0.232 nan 8.300 nan 0.000 0.558 56 N N 0.359 119.049 118.700 -0.016 0.000 2.137 56 N HA -0.132 4.602 4.740 -0.010 0.000 0.190 56 N C 1.963 177.489 175.510 0.027 0.000 1.017 56 N CA 1.569 54.622 53.050 0.005 0.000 0.859 56 N CB -0.526 37.958 38.487 -0.006 0.000 1.002 56 N HN 0.348 nan 8.380 nan 0.000 0.428 57 G N -2.224 106.568 108.800 -0.014 0.000 3.377 57 G HA2 -0.012 3.942 3.960 -0.010 0.000 0.257 57 G HA3 -0.012 3.942 3.960 -0.010 0.000 0.257 57 G C -0.019 174.833 174.900 -0.081 0.000 1.038 57 G CA -0.083 45.010 45.100 -0.012 0.000 0.809 57 G HN 0.301 nan 8.290 nan 0.000 0.526 58 H N -0.308 118.580 119.070 -0.304 0.000 2.562 58 H HA 0.391 4.940 4.556 -0.012 0.000 0.230 58 H C -1.531 173.515 175.328 -0.469 0.000 1.415 58 H CA -0.409 55.136 56.048 -0.839 0.000 1.454 58 H CB -0.066 29.227 29.762 -0.781 0.000 1.716 58 H HN 0.047 nan 8.280 nan 0.000 0.538 59 F N 1.209 121.216 119.950 0.095 0.000 2.611 59 F HA 0.446 4.967 4.527 -0.010 0.000 0.324 59 F C -2.002 173.844 175.800 0.077 0.000 1.061 59 F CA -2.576 55.430 58.000 0.010 0.000 0.954 59 F CB 0.969 39.917 39.000 -0.086 0.000 1.301 59 F HN 0.220 nan 8.300 nan 0.000 0.482 60 P HA 0.059 nan 4.420 nan 0.000 0.262 60 P C -0.413 176.994 177.300 0.177 0.000 1.182 60 P CA 0.824 64.034 63.100 0.184 0.000 0.761 60 P CB 0.097 31.878 31.700 0.135 0.000 0.795 61 N N 0.222 119.030 118.700 0.180 0.000 2.815 61 N HA -0.223 4.511 4.740 -0.010 0.000 0.247 61 N C 0.101 175.695 175.510 0.140 0.000 1.030 61 N CA 0.816 53.950 53.050 0.141 0.000 0.881 61 N CB -0.536 38.003 38.487 0.086 0.000 1.134 61 N HN 0.407 nan 8.380 nan 0.000 0.582 62 K N 0.010 120.528 120.400 0.197 0.000 3.050 62 K HA 0.201 4.515 4.320 -0.010 0.000 0.185 62 K C -2.987 173.780 176.600 0.280 0.000 1.147 62 K CA -1.345 55.061 56.287 0.199 0.000 0.916 62 K CB 1.135 33.734 32.500 0.165 0.000 1.119 62 K HN -0.056 nan 8.250 nan 0.000 0.605 63 P HA 0.171 nan 4.420 nan 0.000 0.269 63 P C -0.263 177.224 177.300 0.312 0.000 1.252 63 P CA -0.210 63.038 63.100 0.246 0.000 0.780 63 P CB 0.392 32.024 31.700 -0.114 0.000 0.829 64 I N 4.734 125.608 120.570 0.506 0.000 2.418 64 I HA 0.244 4.408 4.170 -0.010 0.000 0.287 64 I C 0.148 176.608 176.117 0.570 0.000 1.008 64 I CA -1.185 60.409 61.300 0.490 0.000 1.104 64 I CB 1.020 39.256 38.000 0.394 0.000 1.264 64 I HN 0.201 nan 8.210 nan 0.000 0.438 65 F N 8.762 128.935 119.950 0.371 0.000 2.533 65 F HA 0.286 4.810 4.527 -0.004 0.000 0.378 65 F C -1.748 173.952 175.800 -0.166 0.000 1.070 65 F CA -1.635 56.391 58.000 0.044 0.000 1.172 65 F CB 0.358 39.435 39.000 0.129 0.000 1.085 65 F HN 0.278 nan 8.300 nan 0.000 0.552 66 P HA 0.002 nan 4.420 nan 0.000 0.260 66 P C 0.758 177.699 177.300 -0.598 0.000 1.172 66 P CA 0.606 63.159 63.100 -0.913 0.000 0.760 66 P CB 0.704 31.735 31.700 -1.114 0.000 0.773 67 G N 3.002 111.471 108.800 -0.553 0.000 2.469 67 G HA2 -0.274 3.681 3.960 -0.010 0.000 0.219 67 G HA3 -0.274 3.681 3.960 -0.010 0.000 0.219 67 G C 1.346 176.095 174.900 -0.252 0.000 1.150 67 G CA 1.135 45.772 45.100 -0.771 0.000 0.763 67 G HN 0.493 nan 8.290 nan 0.000 0.561 68 V N -0.928 118.857 119.914 -0.215 0.000 2.594 68 V HA 0.001 4.115 4.120 -0.010 0.000 0.253 68 V C 2.604 178.623 176.094 -0.124 0.000 1.069 68 V CA 1.450 63.712 62.300 -0.064 0.000 1.082 68 V CB -0.493 31.275 31.823 -0.092 0.000 0.680 68 V HN 0.341 nan 8.190 nan 0.000 0.469 69 L N -0.651 120.407 121.223 -0.275 0.000 2.313 69 L HA 0.086 4.420 4.340 -0.010 0.000 0.214 69 L C 2.560 179.443 176.870 0.022 0.000 1.119 69 L CA 1.066 55.743 54.840 -0.272 0.000 0.809 69 L CB -0.370 41.277 42.059 -0.686 0.000 0.933 69 L HN 0.277 nan 8.230 nan 0.000 0.449 70 I N -0.683 119.969 120.570 0.136 0.000 2.179 70 I HA -0.251 3.913 4.170 -0.010 0.000 0.242 70 I C 2.488 178.712 176.117 0.177 0.000 1.088 70 I CA 1.058 62.565 61.300 0.345 0.000 1.357 70 I CB -0.339 37.887 38.000 0.378 0.000 1.051 70 I HN 0.001 nan 8.210 nan 0.000 0.409 71 V N 0.889 120.873 119.914 0.118 0.000 2.287 71 V HA -0.302 3.812 4.120 -0.010 0.000 0.248 71 V C 2.569 178.562 176.094 -0.168 0.000 1.053 71 V CA 2.282 64.583 62.300 0.001 0.000 1.027 71 V CB -0.688 31.160 31.823 0.042 0.000 0.646 71 V HN 0.437 nan 8.190 nan 0.000 0.447 72 E N 1.065 121.169 120.200 -0.162 0.000 2.058 72 E HA -0.161 4.183 4.350 -0.010 0.000 0.194 72 E C 2.199 178.596 176.600 -0.338 0.000 0.997 72 E CA 1.826 58.083 56.400 -0.239 0.000 0.801 72 E CB -0.927 28.676 29.700 -0.162 0.000 0.746 72 E HN 0.475 nan 8.360 nan 0.000 0.450 73 G N 0.067 108.673 108.800 -0.324 0.000 2.422 73 G HA2 -0.260 3.694 3.960 -0.010 0.000 0.218 73 G HA3 -0.260 3.694 3.960 -0.010 0.000 0.218 73 G C 1.641 175.831 174.900 -1.184 0.000 1.146 73 G CA 1.078 45.783 45.100 -0.657 0.000 0.769 73 G HN 0.265 nan 8.290 nan 0.000 0.547 74 M N 0.757 119.814 119.600 -0.904 0.000 2.086 74 M HA -0.001 4.473 4.480 -0.010 0.000 0.261 74 M C 3.081 179.141 176.300 -0.400 0.000 1.067 74 M CA 1.446 56.409 55.300 -0.562 0.000 1.116 74 M CB -0.254 32.224 32.600 -0.205 0.000 1.348 74 M HN 0.305 nan 8.290 nan 0.000 0.407 75 A N 0.046 122.560 122.820 -0.510 0.000 1.908 75 A HA -0.241 4.073 4.320 -0.010 0.000 0.218 75 A C 1.983 179.357 177.584 -0.351 0.000 1.181 75 A CA 1.778 53.332 52.037 -0.806 0.000 0.627 75 A CB -0.802 17.323 19.000 -1.459 0.000 0.818 75 A HN 0.582 nan 8.150 nan 0.000 0.445 76 Q N -0.471 119.119 119.800 -0.350 0.000 2.124 76 Q HA -0.118 4.216 4.340 -0.010 0.000 0.202 76 Q C 2.482 178.424 176.000 -0.097 0.000 0.977 76 Q CA 1.645 57.304 55.803 -0.240 0.000 0.850 76 Q CB -0.208 28.276 28.738 -0.423 0.000 0.901 76 Q HN 0.655 nan 8.270 nan 0.000 0.429 77 S N 0.329 115.927 115.700 -0.170 0.000 2.356 77 S HA -0.149 4.315 4.470 -0.010 0.000 0.223 77 S C 1.942 176.575 174.600 0.055 0.000 1.032 77 S CA 1.193 59.354 58.200 -0.064 0.000 1.005 77 S CB -0.659 62.484 63.200 -0.095 0.000 0.867 77 S HN 0.649 nan 8.310 nan 0.000 0.449 78 G N 1.139 109.982 108.800 0.071 0.000 2.446 78 G HA2 -0.105 3.849 3.960 -0.010 0.000 0.217 78 G HA3 -0.105 3.849 3.960 -0.010 0.000 0.217 78 G C 1.453 176.429 174.900 0.128 0.000 1.168 78 G CA 1.015 46.211 45.100 0.160 0.000 0.771 78 G HN 0.571 nan 8.290 nan 0.000 0.551 79 G N 0.098 109.027 108.800 0.215 0.000 2.422 79 G HA2 -0.169 3.785 3.960 -0.010 0.000 0.218 79 G HA3 -0.169 3.785 3.960 -0.010 0.000 0.218 79 G C 1.610 176.521 174.900 0.019 0.000 1.146 79 G CA 0.797 45.949 45.100 0.088 0.000 0.769 79 G HN 0.381 nan 8.290 nan 0.000 0.547 80 F N 0.680 120.592 119.950 -0.063 0.000 2.102 80 F HA -0.033 4.488 4.527 -0.011 0.000 0.298 80 F C 2.347 178.085 175.800 -0.104 0.000 1.105 80 F CA 1.380 59.329 58.000 -0.085 0.000 1.239 80 F CB -0.122 38.810 39.000 -0.112 0.000 0.991 80 F HN 0.132 nan 8.300 nan 0.000 0.474 81 L N 0.894 122.208 121.223 0.151 0.000 2.012 81 L HA -0.102 4.232 4.340 -0.010 0.000 0.210 81 L C 2.430 179.102 176.870 -0.331 0.000 1.073 81 L CA 2.166 57.007 54.840 0.001 0.000 0.748 81 L CB -1.457 40.623 42.059 0.035 0.000 0.891 81 L HN 0.159 nan 8.230 nan 0.000 0.431 82 A N -0.759 121.703 122.820 -0.597 0.000 1.865 82 A HA -0.291 4.023 4.320 -0.010 0.000 0.217 82 A C 2.321 179.425 177.584 -0.802 0.000 1.191 82 A CA 2.109 53.315 52.037 -1.384 0.000 0.623 82 A CB -1.361 16.802 19.000 -1.395 0.000 0.826 82 A HN 0.585 nan 8.150 nan 0.000 0.444 83 F N 1.748 121.412 119.950 -0.477 0.000 2.075 83 F HA -0.207 4.315 4.527 -0.009 0.000 0.297 83 F C 2.800 178.525 175.800 -0.124 0.000 1.113 83 F CA 2.670 60.563 58.000 -0.178 0.000 1.218 83 F CB -0.562 38.305 39.000 -0.221 0.000 0.984 83 F HN 0.346 nan 8.300 nan 0.000 0.472 84 T N -2.828 111.642 114.554 -0.138 0.000 2.915 84 T HA -0.122 4.222 4.350 -0.010 0.000 0.269 84 T C 2.097 176.715 174.700 -0.137 0.000 1.071 84 T CA 1.326 63.346 62.100 -0.133 0.000 1.132 84 T CB -0.803 67.951 68.868 -0.190 0.000 0.878 84 T HN 0.246 nan 8.240 nan 0.000 0.479 85 S N 1.445 117.032 115.700 -0.189 0.000 2.399 85 S HA 0.108 4.572 4.470 -0.010 0.000 0.231 85 S C 1.838 176.341 174.600 -0.161 0.000 1.022 85 S CA 1.072 59.203 58.200 -0.115 0.000 0.983 85 S CB -0.397 62.772 63.200 -0.052 0.000 0.803 85 S HN 0.463 nan 8.310 nan 0.000 0.480 86 L N -1.416 119.607 121.223 -0.333 0.000 2.221 86 L HA 0.152 4.486 4.340 -0.010 0.000 0.202 86 L C 1.788 178.201 176.870 -0.763 0.000 1.074 86 L CA 0.608 55.076 54.840 -0.620 0.000 0.795 86 L CB -0.078 41.363 42.059 -1.030 0.000 0.960 86 L HN 0.405 nan 8.230 nan 0.000 0.458 87 W N 0.086 121.109 121.300 -0.462 0.000 2.870 87 W HA 0.392 5.047 4.660 -0.010 0.000 0.358 87 W C 1.100 177.493 176.519 -0.210 0.000 1.043 87 W CA 0.572 57.676 57.345 -0.402 0.000 1.692 87 W CB -0.076 28.968 29.460 -0.693 0.000 1.100 87 W HN 0.207 nan 8.180 nan 0.000 0.557 88 G N 2.046 110.854 108.800 0.014 0.000 2.601 88 G HA2 -0.353 3.601 3.960 -0.010 0.000 0.252 88 G HA3 -0.353 3.601 3.960 -0.010 0.000 0.252 88 G C -0.766 174.265 174.900 0.218 0.000 1.294 88 G CA -0.266 44.908 45.100 0.124 0.000 0.912 88 G HN 0.088 nan 8.290 nan 0.000 0.574 89 F N 2.687 122.723 119.950 0.143 0.000 2.600 89 F HA 0.484 5.005 4.527 -0.010 0.000 0.345 89 F C 0.370 176.273 175.800 0.172 0.000 1.271 89 F CA -0.175 57.923 58.000 0.164 0.000 1.138 89 F CB 0.298 39.450 39.000 0.252 0.000 1.449 89 F HN 0.335 nan 8.300 nan 0.000 0.645 90 D N 7.519 127.892 120.400 -0.045 0.000 2.432 90 D HA 0.276 4.910 4.640 -0.010 0.000 0.265 90 D C -2.030 174.155 176.300 -0.192 0.000 1.160 90 D CA -2.147 51.828 54.000 -0.042 0.000 0.911 90 D CB 1.553 42.416 40.800 0.106 0.000 1.052 90 D HN 0.189 nan 8.370 nan 0.000 0.508 91 P HA -0.114 nan 4.420 nan 0.000 0.216 91 P C 0.956 178.113 177.300 -0.239 0.000 1.150 91 P CA 1.079 63.959 63.100 -0.367 0.000 0.837 91 P CB 0.534 32.050 31.700 -0.306 0.000 0.786 92 E N -0.562 119.543 120.200 -0.157 0.000 2.077 92 E HA -0.143 4.201 4.350 -0.010 0.000 0.193 92 E C 2.006 178.512 176.600 -0.156 0.000 0.989 92 E CA 1.000 57.325 56.400 -0.125 0.000 0.800 92 E CB -0.552 29.101 29.700 -0.077 0.000 0.746 92 E HN 0.279 nan 8.360 nan 0.000 0.452 93 I N 0.992 121.465 120.570 -0.161 0.000 2.353 93 I HA -0.163 4.001 4.170 -0.010 0.000 0.248 93 I C 2.541 178.500 176.117 -0.264 0.000 1.119 93 I CA 0.576 61.737 61.300 -0.231 0.000 1.417 93 I CB -0.331 37.438 38.000 -0.385 0.000 1.078 93 I HN 0.070 nan 8.210 nan 0.000 0.421 94 A N 1.035 123.636 122.820 -0.366 0.000 1.940 94 A HA -0.272 4.042 4.320 -0.010 0.000 0.219 94 A C 2.349 179.626 177.584 -0.511 0.000 1.176 94 A CA 1.780 53.300 52.037 -0.862 0.000 0.631 94 A CB -0.564 17.773 19.000 -1.105 0.000 0.814 94 A HN 0.348 nan 8.150 nan 0.000 0.446 95 K N -0.305 119.888 120.400 -0.344 0.000 2.360 95 K HA -0.136 4.178 4.320 -0.010 0.000 0.201 95 K C 1.543 178.019 176.600 -0.207 0.000 1.046 95 K CA 1.702 57.844 56.287 -0.240 0.000 0.945 95 K CB -0.161 32.231 32.500 -0.180 0.000 0.750 95 K HN 0.672 nan 8.250 nan 0.000 0.464 96 T N -2.515 111.904 114.554 -0.225 0.000 3.010 96 T HA 0.208 4.553 4.350 -0.010 0.000 0.257 96 T C 0.349 174.938 174.700 -0.185 0.000 1.020 96 T CA -0.529 61.463 62.100 -0.179 0.000 0.938 96 T CB 0.374 69.145 68.868 -0.162 0.000 1.049 96 T HN -0.148 nan 8.240 nan 0.000 0.522 97 K N 1.030 121.287 120.400 -0.237 0.000 2.221 97 K HA 0.658 4.972 4.320 -0.010 0.000 0.243 97 K C -1.157 175.293 176.600 -0.250 0.000 0.968 97 K CA -1.024 55.139 56.287 -0.207 0.000 0.846 97 K CB 2.172 34.577 32.500 -0.160 0.000 1.141 97 K HN 0.160 nan 8.250 nan 0.000 0.434 98 I N 1.506 121.922 120.570 -0.256 0.000 2.722 98 I HA 0.184 4.348 4.170 -0.010 0.000 0.292 98 I C -1.376 174.480 176.117 -0.434 0.000 1.267 98 I CA -0.766 60.301 61.300 -0.389 0.000 1.036 98 I CB 2.228 39.922 38.000 -0.509 0.000 1.281 98 I HN 0.161 nan 8.210 nan 0.000 0.423 99 V N 8.428 128.139 119.914 -0.337 0.000 2.383 99 V HA 0.376 4.490 4.120 -0.010 0.000 0.275 99 V C -0.693 175.259 176.094 -0.237 0.000 1.036 99 V CA -0.324 61.831 62.300 -0.243 0.000 0.889 99 V CB 0.948 32.705 31.823 -0.110 0.000 0.985 99 V HN 0.495 nan 8.190 nan 0.000 0.459 100 Y N 3.746 124.022 120.300 -0.040 0.000 2.360 100 Y HA 0.557 5.102 4.550 -0.009 0.000 0.337 100 Y C -0.137 175.719 175.900 -0.074 0.000 1.039 100 Y CA -0.809 57.310 58.100 0.033 0.000 1.109 100 Y CB 1.737 40.212 38.460 0.027 0.000 1.201 100 Y HN 0.491 nan 8.280 nan 0.000 0.458 101 F N 3.313 123.396 119.950 0.223 0.000 2.411 101 F HA 0.244 4.765 4.527 -0.011 0.000 0.355 101 F C 0.881 176.750 175.800 0.114 0.000 1.117 101 F CA -0.262 57.822 58.000 0.141 0.000 1.139 101 F CB 1.153 40.213 39.000 0.100 0.000 1.120 101 F HN 0.581 nan 8.300 nan 0.000 0.493 102 M N 0.703 120.410 119.600 0.179 0.000 2.299 102 M HA 0.063 4.537 4.480 -0.010 0.000 0.264 102 M C 0.544 176.920 176.300 0.126 0.000 1.095 102 M CA 0.782 56.154 55.300 0.120 0.000 1.165 102 M CB 0.030 32.675 32.600 0.075 0.000 1.349 102 M HN 0.603 nan 8.290 nan 0.000 0.446 103 T N -0.933 113.714 114.554 0.155 0.000 2.906 103 T HA 0.764 5.108 4.350 -0.010 0.000 0.295 103 T C -0.689 174.103 174.700 0.154 0.000 1.061 103 T CA -0.843 61.333 62.100 0.127 0.000 1.000 103 T CB 2.220 71.142 68.868 0.090 0.000 1.103 103 T HN 0.088 nan 8.240 nan 0.000 0.486 104 I N 1.493 122.123 120.570 0.100 0.000 2.569 104 I HA 0.510 4.674 4.170 -0.010 0.000 0.290 104 I C -0.999 175.143 176.117 0.042 0.000 1.088 104 I CA -0.750 60.593 61.300 0.073 0.000 1.047 104 I CB 2.118 40.144 38.000 0.043 0.000 1.237 104 I HN 0.683 nan 8.210 nan 0.000 0.421 105 D N 5.133 125.552 120.400 0.031 0.000 2.552 105 D HA 0.303 4.937 4.640 -0.010 0.000 0.239 105 D C -0.593 175.701 176.300 -0.011 0.000 1.139 105 D CA -0.643 53.365 54.000 0.013 0.000 0.914 105 D CB 2.383 43.198 40.800 0.025 0.000 1.461 105 D HN 0.426 nan 8.370 nan 0.000 0.462 106 K N -0.273 120.112 120.400 -0.024 0.000 3.035 106 K HA -0.145 4.169 4.320 -0.010 0.000 0.262 106 K C -0.339 176.211 176.600 -0.084 0.000 1.024 106 K CA 0.082 56.345 56.287 -0.040 0.000 0.748 106 K CB -1.443 31.046 32.500 -0.018 0.000 1.247 106 K HN 0.183 nan 8.250 nan 0.000 0.482 107 V N 1.051 120.886 119.914 -0.132 0.000 2.555 107 V HA 0.166 4.280 4.120 -0.010 0.000 0.286 107 V C 0.493 176.370 176.094 -0.362 0.000 1.044 107 V CA 0.138 62.277 62.300 -0.269 0.000 1.026 107 V CB 1.282 32.913 31.823 -0.321 0.000 0.981 107 V HN 0.217 nan 8.190 nan 0.000 0.480 108 K N 4.457 124.605 120.400 -0.420 0.000 2.507 108 K HA 0.528 4.842 4.320 -0.010 0.000 0.251 108 K C -1.597 174.777 176.600 -0.377 0.000 0.943 108 K CA -0.552 55.532 56.287 -0.339 0.000 0.794 108 K CB 1.398 33.819 32.500 -0.131 0.000 1.188 108 K HN 0.494 nan 8.250 nan 0.000 0.428 109 F N 3.987 123.967 119.950 0.050 0.000 2.385 109 F HA 0.416 4.937 4.527 -0.011 0.000 0.360 109 F C 1.373 177.207 175.800 0.057 0.000 1.122 109 F CA -0.648 57.388 58.000 0.061 0.000 1.090 109 F CB 1.390 40.432 39.000 0.071 0.000 1.150 109 F HN 0.457 nan 8.300 nan 0.000 0.472 110 R N 2.585 123.219 120.500 0.225 0.000 2.167 110 R HA 0.393 4.727 4.340 -0.010 0.000 0.201 110 R C -0.166 176.211 176.300 0.129 0.000 1.024 110 R CA 0.521 56.704 56.100 0.139 0.000 1.053 110 R CB 0.625 30.980 30.300 0.092 0.000 0.987 110 R HN 0.483 nan 8.270 nan 0.000 0.493 111 I N 2.328 122.984 120.570 0.143 0.000 2.607 111 I HA 0.286 4.450 4.170 -0.010 0.000 0.290 111 I C -2.494 173.700 176.117 0.128 0.000 1.129 111 I CA -2.647 58.721 61.300 0.114 0.000 1.042 111 I CB 2.537 40.588 38.000 0.085 0.000 1.242 111 I HN -0.152 nan 8.210 nan 0.000 0.421 112 P HA 0.113 nan 4.420 nan 0.000 0.268 112 P C -0.634 176.747 177.300 0.136 0.000 1.204 112 P CA -0.102 63.076 63.100 0.129 0.000 0.768 112 P CB 0.981 32.756 31.700 0.125 0.000 0.842 113 V N 3.895 123.916 119.914 0.178 0.000 2.383 113 V HA 0.397 4.511 4.120 -0.010 0.000 0.275 113 V C 0.901 177.136 176.094 0.235 0.000 1.036 113 V CA -0.046 62.365 62.300 0.184 0.000 0.889 113 V CB 1.087 33.041 31.823 0.218 0.000 0.985 113 V HN 0.822 nan 8.190 nan 0.000 0.459 114 T N 3.658 118.296 114.554 0.140 0.000 2.916 114 T HA 0.654 4.998 4.350 -0.010 0.000 0.292 114 T C -3.034 171.670 174.700 0.007 0.000 1.064 114 T CA -2.678 59.478 62.100 0.093 0.000 1.011 114 T CB 2.108 71.008 68.868 0.053 0.000 1.152 114 T HN 0.327 nan 8.240 nan 0.000 0.510 115 P HA 0.249 nan 4.420 nan 0.000 0.264 115 P C 1.168 178.442 177.300 -0.043 0.000 1.179 115 P CA 1.650 64.679 63.100 -0.118 0.000 0.763 115 P CB 0.036 31.640 31.700 -0.160 0.000 0.806 116 G N 1.460 110.246 108.800 -0.022 0.000 2.213 116 G HA2 -0.183 3.772 3.960 -0.010 0.000 0.236 116 G HA3 -0.183 3.772 3.960 -0.010 0.000 0.236 116 G C -0.060 174.823 174.900 -0.029 0.000 0.991 116 G CA -0.243 44.845 45.100 -0.020 0.000 0.629 116 G HN 0.514 nan 8.290 nan 0.000 0.517 117 D N 0.202 120.582 120.400 -0.034 0.000 2.304 117 D HA 0.483 5.117 4.640 -0.010 0.000 0.247 117 D C 0.637 176.893 176.300 -0.074 0.000 1.089 117 D CA -0.205 53.766 54.000 -0.049 0.000 0.910 117 D CB 0.913 41.691 40.800 -0.037 0.000 1.199 117 D HN 0.364 nan 8.370 nan 0.000 0.426 118 R N 2.451 122.893 120.500 -0.096 0.000 2.215 118 R HA 0.266 4.601 4.340 -0.010 0.000 0.337 118 R C -0.992 175.222 176.300 -0.142 0.000 1.010 118 R CA -0.782 55.240 56.100 -0.131 0.000 0.871 118 R CB 0.152 30.313 30.300 -0.231 0.000 1.134 118 R HN 0.199 nan 8.270 nan 0.000 0.477 119 L N 4.439 125.562 121.223 -0.167 0.000 2.312 119 L HA 0.249 4.583 4.340 -0.010 0.000 0.287 119 L C -0.346 176.269 176.870 -0.424 0.000 1.091 119 L CA 0.342 55.029 54.840 -0.256 0.000 0.846 119 L CB 0.860 42.733 42.059 -0.309 0.000 1.219 119 L HN 0.597 nan 8.230 nan 0.000 0.439 120 E N 4.324 124.371 120.200 -0.255 0.000 2.174 120 E HA 0.203 4.547 4.350 -0.010 0.000 0.282 120 E C -1.429 175.106 176.600 -0.107 0.000 0.992 120 E CA -0.610 55.679 56.400 -0.185 0.000 0.803 120 E CB 0.602 30.301 29.700 -0.002 0.000 1.090 120 E HN 0.575 nan 8.360 nan 0.000 0.396 121 Y N 3.162 123.514 120.300 0.087 0.000 2.326 121 Y HA 0.237 4.781 4.550 -0.010 0.000 0.337 121 Y C 0.171 176.073 175.900 0.003 0.000 1.023 121 Y CA -0.798 57.353 58.100 0.084 0.000 1.143 121 Y CB 1.005 39.481 38.460 0.026 0.000 1.183 121 Y HN 0.411 nan 8.280 nan 0.000 0.485 122 H N 5.167 124.349 119.070 0.187 0.000 2.718 122 H HA 0.297 4.847 4.556 -0.010 0.000 0.295 122 H C -0.985 174.415 175.328 0.120 0.000 1.051 122 H CA -0.585 55.538 56.048 0.125 0.000 1.260 122 H CB 1.095 30.910 29.762 0.088 0.000 1.403 122 H HN 0.392 nan 8.280 nan 0.000 0.488 123 L N 2.996 124.326 121.223 0.180 0.000 2.334 123 L HA 0.397 4.731 4.340 -0.010 0.000 0.276 123 L C 0.344 177.301 176.870 0.145 0.000 1.014 123 L CA -0.412 54.520 54.840 0.153 0.000 0.815 123 L CB 2.012 44.147 42.059 0.127 0.000 1.268 123 L HN 0.604 nan 8.230 nan 0.000 0.428 124 E N 1.628 121.916 120.200 0.146 0.000 2.317 124 E HA 0.410 4.754 4.350 -0.010 0.000 0.270 124 E C -1.146 175.549 176.600 0.159 0.000 0.885 124 E CA -0.873 55.612 56.400 0.141 0.000 0.760 124 E CB 3.188 32.961 29.700 0.121 0.000 1.227 124 E HN 0.170 nan 8.360 nan 0.000 0.434 125 V N 4.213 124.233 119.914 0.175 0.000 2.405 125 V HA 0.028 4.142 4.120 -0.010 0.000 0.264 125 V C 1.133 177.315 176.094 0.147 0.000 1.048 125 V CA 0.355 62.782 62.300 0.211 0.000 0.966 125 V CB 0.169 32.150 31.823 0.264 0.000 1.015 125 V HN 0.677 nan 8.190 nan 0.000 0.477 126 L N 3.492 124.794 121.223 0.131 0.000 2.168 126 L HA 0.277 4.611 4.340 -0.010 0.000 0.203 126 L C 1.029 177.926 176.870 0.046 0.000 1.078 126 L CA 0.846 55.735 54.840 0.082 0.000 0.780 126 L CB 0.028 42.133 42.059 0.077 0.000 0.939 126 L HN 0.563 nan 8.230 nan 0.000 0.451 127 K N -0.252 120.171 120.400 0.038 0.000 2.542 127 K HA 0.365 4.680 4.320 -0.010 0.000 0.259 127 K C -1.648 174.878 176.600 -0.124 0.000 0.932 127 K CA -0.629 55.627 56.287 -0.052 0.000 0.820 127 K CB 1.788 34.249 32.500 -0.065 0.000 1.345 127 K HN 0.163 nan 8.250 nan 0.000 0.432 128 H N 1.176 119.991 119.070 -0.426 0.000 2.947 128 H HA 0.382 4.932 4.556 -0.010 0.000 0.354 128 H C -0.671 174.321 175.328 -0.560 0.000 1.085 128 H CA -0.898 54.671 56.048 -0.798 0.000 1.253 128 H CB 2.178 30.885 29.762 -1.758 0.000 1.757 128 H HN 0.621 nan 8.280 nan 0.000 0.523 129 K N 2.405 122.504 120.400 -0.502 0.000 2.267 129 K HA 0.386 4.700 4.320 -0.010 0.000 0.213 129 K C 1.069 177.522 176.600 -0.245 0.000 1.060 129 K CA 0.563 56.631 56.287 -0.364 0.000 0.935 129 K CB 0.298 32.667 32.500 -0.219 0.000 1.096 129 K HN 0.750 nan 8.250 nan 0.000 0.468 130 G N -0.314 108.398 108.800 -0.147 0.000 2.581 130 G HA2 0.091 4.045 3.960 -0.010 0.000 0.194 130 G HA3 0.091 4.045 3.960 -0.010 0.000 0.194 130 G C 0.676 175.642 174.900 0.110 0.000 1.814 130 G CA -0.221 44.861 45.100 -0.031 0.000 0.745 130 G HN 0.015 nan 8.290 nan 0.000 0.802 131 M N 1.176 120.864 119.600 0.147 0.000 2.556 131 M HA 0.370 4.844 4.480 -0.010 0.000 0.245 131 M C 0.169 176.671 176.300 0.336 0.000 1.128 131 M CA 0.347 55.809 55.300 0.271 0.000 1.069 131 M CB -0.143 32.571 32.600 0.190 0.000 1.469 131 M HN 0.035 nan 8.290 nan 0.000 0.494 132 I N -0.182 120.495 120.570 0.178 0.000 2.315 132 I HA 0.164 4.328 4.170 -0.010 0.000 0.291 132 I C -1.182 174.962 176.117 0.046 0.000 1.006 132 I CA -0.299 61.078 61.300 0.128 0.000 1.265 132 I CB 0.214 38.229 38.000 0.024 0.000 1.387 132 I HN 0.188 nan 8.210 nan 0.000 0.475 133 W N 4.967 126.261 121.300 -0.011 0.000 2.715 133 W HA 0.487 5.141 4.660 -0.010 0.000 0.331 133 W C -0.326 176.207 176.519 0.022 0.000 1.031 133 W CA -0.471 56.886 57.345 0.021 0.000 1.237 133 W CB 1.289 30.747 29.460 -0.004 0.000 1.378 133 W HN 0.377 nan 8.180 nan 0.000 0.454 134 Q N 2.597 122.522 119.800 0.209 0.000 2.340 134 Q HA 0.574 4.908 4.340 -0.010 0.000 0.259 134 Q C -0.271 175.859 176.000 0.216 0.000 0.964 134 Q CA -0.743 55.166 55.803 0.177 0.000 0.900 134 Q CB 1.899 30.695 28.738 0.097 0.000 1.228 134 Q HN 0.403 nan 8.270 nan 0.000 0.449 135 V N -0.737 119.319 119.914 0.237 0.000 2.864 135 V HA 1.051 5.165 4.120 -0.010 0.000 0.314 135 V C -0.124 176.071 176.094 0.167 0.000 1.073 135 V CA -0.682 61.751 62.300 0.221 0.000 0.956 135 V CB 1.844 33.822 31.823 0.258 0.000 1.023 135 V HN 0.699 nan 8.190 nan 0.000 0.435 136 G N -0.115 108.768 108.800 0.138 0.000 2.690 136 G HA2 0.956 4.910 3.960 -0.010 0.000 0.291 136 G HA3 0.956 4.910 3.960 -0.010 0.000 0.291 136 G C -0.364 174.601 174.900 0.108 0.000 1.403 136 G CA -0.114 45.050 45.100 0.106 0.000 0.864 136 G HN 1.810 nan 8.290 nan 0.000 0.480 137 G N -1.143 107.714 108.800 0.095 0.000 2.404 137 G HA2 0.696 4.650 3.960 -0.010 0.000 0.253 137 G HA3 0.696 4.650 3.960 -0.010 0.000 0.253 137 G C -0.567 174.394 174.900 0.103 0.000 1.253 137 G CA 0.906 46.073 45.100 0.112 0.000 0.917 137 G HN 1.843 nan 8.290 nan 0.000 0.480 138 T N -2.365 112.275 114.554 0.143 0.000 2.883 138 T HA 0.858 5.202 4.350 -0.010 0.000 0.301 138 T C -0.386 174.443 174.700 0.215 0.000 1.158 138 T CA 0.267 62.442 62.100 0.126 0.000 1.007 138 T CB 1.723 70.616 68.868 0.041 0.000 1.186 138 T HN 2.137 nan 8.240 nan 0.000 0.499 139 A N 1.551 124.493 122.820 0.205 0.000 2.305 139 A HA 0.752 5.066 4.320 -0.010 0.000 0.322 139 A C -0.321 177.339 177.584 0.128 0.000 1.187 139 A CA -0.734 51.440 52.037 0.229 0.000 0.825 139 A CB 0.879 20.047 19.000 0.280 0.000 1.164 139 A HN 0.817 nan 8.150 nan 0.000 0.498 140 Q N 0.582 120.440 119.800 0.097 0.000 2.372 140 Q HA 0.633 4.968 4.340 -0.010 0.000 0.273 140 Q C -1.538 174.469 176.000 0.012 0.000 1.078 140 Q CA -0.806 55.019 55.803 0.036 0.000 0.806 140 Q CB 2.898 31.624 28.738 -0.019 0.000 1.332 140 Q HN 0.496 nan 8.270 nan 0.000 0.435 141 V N 2.228 122.142 119.914 0.001 0.000 2.525 141 V HA 0.192 4.306 4.120 -0.010 0.000 0.299 141 V C -0.697 175.386 176.094 -0.019 0.000 1.034 141 V CA -0.663 61.626 62.300 -0.019 0.000 0.863 141 V CB 1.784 33.602 31.823 -0.008 0.000 0.999 141 V HN 0.875 nan 8.190 nan 0.000 0.423 142 D N 4.046 124.426 120.400 -0.033 0.000 2.708 142 D HA -0.195 4.439 4.640 -0.010 0.000 0.236 142 D C 1.371 177.657 176.300 -0.023 0.000 1.146 142 D CA 1.729 55.711 54.000 -0.030 0.000 0.662 142 D CB -1.053 39.733 40.800 -0.025 0.000 1.059 142 D HN 1.485 nan 8.370 nan 0.000 0.428 143 G N -0.663 108.123 108.800 -0.022 0.000 2.189 143 G HA2 -0.386 3.568 3.960 -0.010 0.000 0.267 143 G HA3 -0.386 3.568 3.960 -0.010 0.000 0.267 143 G C 0.273 175.150 174.900 -0.039 0.000 0.975 143 G CA 0.984 46.065 45.100 -0.032 0.000 0.644 143 G HN 0.512 nan 8.290 nan 0.000 0.537 144 K N 0.173 120.559 120.400 -0.024 0.000 2.159 144 K HA 0.580 4.894 4.320 -0.010 0.000 0.266 144 K C 0.135 176.730 176.600 -0.008 0.000 0.975 144 K CA -0.913 55.365 56.287 -0.014 0.000 0.865 144 K CB 2.680 35.180 32.500 0.001 0.000 1.087 144 K HN -0.005 nan 8.250 nan 0.000 0.446 145 V N 3.790 123.701 119.914 -0.006 0.000 2.439 145 V HA -0.037 4.077 4.120 -0.010 0.000 0.271 145 V C 1.221 177.345 176.094 0.050 0.000 1.040 145 V CA -0.021 62.286 62.300 0.011 0.000 1.002 145 V CB 0.751 32.574 31.823 0.001 0.000 1.000 145 V HN 0.773 nan 8.190 nan 0.000 0.477 146 V N 2.267 122.229 119.914 0.081 0.000 3.431 146 V HA 0.723 4.837 4.120 -0.010 0.000 0.253 146 V C 0.654 176.861 176.094 0.190 0.000 1.184 146 V CA 0.801 63.177 62.300 0.125 0.000 1.104 146 V CB 0.113 32.011 31.823 0.126 0.000 0.799 146 V HN 0.898 nan 8.190 nan 0.000 0.462 147 A N 0.815 123.737 122.820 0.170 0.000 2.604 147 A HA 0.768 5.082 4.320 -0.010 0.000 0.295 147 A C -1.047 176.587 177.584 0.083 0.000 1.067 147 A CA -0.423 51.717 52.037 0.171 0.000 0.683 147 A CB 1.413 20.607 19.000 0.324 0.000 1.281 147 A HN 0.593 nan 8.150 nan 0.000 0.407 148 E N 0.424 120.625 120.200 0.000 0.000 2.340 148 E HA 0.809 5.153 4.350 -0.010 0.000 0.273 148 E C -0.703 175.868 176.600 -0.048 0.000 0.891 148 E CA -0.857 55.542 56.400 -0.002 0.000 0.757 148 E CB 2.306 32.001 29.700 -0.007 0.000 1.231 148 E HN 1.686 nan 8.360 nan 0.000 0.439 149 A N 2.019 124.833 122.820 -0.009 0.000 2.612 149 A HA 0.560 4.875 4.320 -0.010 0.000 0.293 149 A C -1.448 176.147 177.584 0.020 0.000 1.075 149 A CA -0.797 51.227 52.037 -0.021 0.000 0.680 149 A CB 1.894 20.876 19.000 -0.029 0.000 1.279 149 A HN 0.649 nan 8.150 nan 0.000 0.411 150 E N -0.048 120.167 120.200 0.025 0.000 2.238 150 E HA 0.734 5.078 4.350 -0.010 0.000 0.267 150 E C -1.586 175.069 176.600 0.091 0.000 0.887 150 E CA -0.537 55.901 56.400 0.064 0.000 0.769 150 E CB 2.248 31.982 29.700 0.056 0.000 1.187 150 E HN 0.537 nan 8.360 nan 0.000 0.416 151 L N 1.631 122.948 121.223 0.157 0.000 2.466 151 L HA 0.535 4.869 4.340 -0.010 0.000 0.258 151 L C -0.772 176.274 176.870 0.293 0.000 0.973 151 L CA -0.888 54.108 54.840 0.260 0.000 0.826 151 L CB 1.971 44.234 42.059 0.342 0.000 1.372 151 L HN 0.251 nan 8.230 nan 0.000 0.409 152 K N 1.619 122.182 120.400 0.272 0.000 2.323 152 K HA 0.881 5.195 4.320 -0.010 0.000 0.259 152 K C -1.119 175.504 176.600 0.039 0.000 0.947 152 K CA -0.334 56.049 56.287 0.161 0.000 0.819 152 K CB 1.905 34.471 32.500 0.109 0.000 1.109 152 K HN 0.792 nan 8.250 nan 0.000 0.429 153 A N 4.155 126.874 122.820 -0.170 0.000 2.350 153 A HA 0.736 5.050 4.320 -0.010 0.000 0.318 153 A C -1.183 176.296 177.584 -0.175 0.000 1.132 153 A CA -0.951 50.737 52.037 -0.581 0.000 0.811 153 A CB 1.423 19.672 19.000 -1.251 0.000 1.313 153 A HN 0.821 nan 8.150 nan 0.000 0.454 154 M N 2.058 121.558 119.600 -0.167 0.000 2.263 154 M HA 0.452 4.926 4.480 -0.010 0.000 0.295 154 M C -1.788 174.509 176.300 -0.005 0.000 1.028 154 M CA -0.705 54.601 55.300 0.009 0.000 0.921 154 M CB 1.033 33.673 32.600 0.066 0.000 1.601 154 M HN 0.515 nan 8.290 nan 0.000 0.440 155 I N 4.497 125.109 120.570 0.071 0.000 2.347 155 I HA 0.408 4.572 4.170 -0.010 0.000 0.294 155 I C 0.385 176.552 176.117 0.083 0.000 1.090 155 I CA -0.072 61.272 61.300 0.074 0.000 1.314 155 I CB -0.349 37.774 38.000 0.205 0.000 1.423 155 I HN 0.757 nan 8.210 nan 0.000 0.503 156 A N 6.750 129.575 122.820 0.008 0.000 2.322 156 A HA 0.593 4.907 4.320 -0.010 0.000 0.327 156 A C 0.231 177.813 177.584 -0.003 0.000 1.134 156 A CA -0.690 51.375 52.037 0.047 0.000 0.831 156 A CB 1.060 20.148 19.000 0.147 0.000 1.288 156 A HN 0.593 nan 8.150 nan 0.000 0.472 157 E N 0.169 120.387 120.200 0.030 0.000 2.398 157 E HA 0.054 4.398 4.350 -0.010 0.000 0.263 157 E C 0.661 177.253 176.600 -0.014 0.000 1.046 157 E CA 0.007 56.406 56.400 -0.001 0.000 0.908 157 E CB 0.909 30.620 29.700 0.018 0.000 0.963 157 E HN 0.665 nan 8.360 nan 0.000 0.431 158 R N 1.261 121.727 120.500 -0.056 0.000 2.161 158 R HA -0.001 4.333 4.340 -0.010 0.000 0.213 158 R C 0.388 176.679 176.300 -0.015 0.000 1.055 158 R CA 0.855 56.921 56.100 -0.058 0.000 0.996 158 R CB 0.528 30.765 30.300 -0.105 0.000 0.901 158 R HN 0.518 nan 8.270 nan 0.000 0.456 159 E N 0.000 120.191 120.200 -0.015 0.000 2.725 159 E HA 0.000 4.344 4.350 -0.010 0.000 0.291 159 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 159 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440