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 1cof_1_A DATA FIRST_RESID 6 DATA SEQUENCE VAVADESLTA FNDLKLGKKY KFILFGLNDA KTEIVVKETS TDPSYDAFLE DATA SEQUENCE KLPENDCLYA IYDFEYEING NEGKRSKIVF FTWSPDTAPV RSKMVYASSK DATA SEQUENCE DALRRALNGV STDVQGTDFS EVSYDSVLER VSRGA 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.081 176.094 -0.022 0.000 1.182 6 V CA 0.000 62.289 62.300 -0.019 0.000 1.235 6 V CB 0.000 31.811 31.823 -0.021 0.000 1.184 7 A N 0.239 123.051 122.820 -0.014 0.000 2.350 7 A HA 0.950 5.269 4.320 -0.001 0.000 0.318 7 A C -0.614 176.963 177.584 -0.012 0.000 1.132 7 A CA -0.690 51.338 52.037 -0.016 0.000 0.811 7 A CB 1.931 20.928 19.000 -0.005 0.000 1.313 7 A HN 1.868 nan 8.150 nan 0.000 0.454 8 V N 1.775 121.676 119.914 -0.022 0.000 2.385 8 V HA 0.484 4.603 4.120 -0.001 0.000 0.269 8 V C 0.953 177.060 176.094 0.022 0.000 1.043 8 V CA -0.245 62.045 62.300 -0.017 0.000 0.906 8 V CB 0.491 32.277 31.823 -0.061 0.000 0.995 8 V HN 1.134 nan 8.190 nan 0.000 0.467 9 A N 3.218 126.073 122.820 0.057 0.000 2.540 9 A HA 0.070 4.389 4.320 -0.001 0.000 0.239 9 A C 1.159 178.791 177.584 0.080 0.000 1.061 9 A CA 0.007 52.087 52.037 0.072 0.000 0.758 9 A CB -0.202 18.857 19.000 0.099 0.000 0.991 9 A HN 0.953 nan 8.150 nan 0.000 0.502 10 D N 0.617 121.058 120.400 0.068 0.000 2.228 10 D HA -0.190 4.449 4.640 -0.001 0.000 0.203 10 D C 1.955 178.318 176.300 0.105 0.000 0.988 10 D CA 1.945 55.989 54.000 0.074 0.000 0.864 10 D CB 0.115 40.950 40.800 0.059 0.000 0.928 10 D HN 0.887 nan 8.370 nan 0.000 0.469 11 E N -0.463 119.806 120.200 0.114 0.000 2.204 11 E HA -0.111 4.238 4.350 -0.001 0.000 0.194 11 E C 1.704 178.425 176.600 0.202 0.000 0.989 11 E CA 0.985 57.467 56.400 0.137 0.000 0.824 11 E CB -0.087 29.683 29.700 0.116 0.000 0.756 11 E HN 0.043 nan 8.360 nan 0.000 0.477 12 S N 1.054 116.895 115.700 0.235 0.000 2.387 12 S HA 0.011 4.480 4.470 -0.001 0.000 0.226 12 S C 1.933 176.748 174.600 0.358 0.000 1.026 12 S CA 0.751 59.186 58.200 0.392 0.000 0.972 12 S CB -0.145 63.252 63.200 0.328 0.000 0.814 12 S HN 0.222 nan 8.310 nan 0.000 0.477 13 L N 0.987 122.343 121.223 0.222 0.000 2.156 13 L HA -0.051 4.288 4.340 -0.001 0.000 0.208 13 L C 2.528 179.552 176.870 0.257 0.000 1.095 13 L CA 0.995 55.966 54.840 0.218 0.000 0.770 13 L CB -0.951 41.183 42.059 0.126 0.000 0.914 13 L HN 0.281 nan 8.230 nan 0.000 0.439 14 T N -0.075 114.605 114.554 0.209 0.000 2.812 14 T HA -0.071 4.278 4.350 -0.001 0.000 0.264 14 T C 2.071 176.903 174.700 0.220 0.000 1.042 14 T CA 1.168 63.373 62.100 0.174 0.000 1.140 14 T CB -0.160 68.788 68.868 0.134 0.000 0.870 14 T HN 0.397 nan 8.240 nan 0.000 0.445 15 A N 1.046 124.043 122.820 0.296 0.000 1.933 15 A HA -0.024 4.295 4.320 -0.001 0.000 0.218 15 A C 1.985 179.825 177.584 0.427 0.000 1.175 15 A CA 1.220 53.493 52.037 0.394 0.000 0.628 15 A CB -0.886 18.302 19.000 0.315 0.000 0.814 15 A HN 0.461 nan 8.150 nan 0.000 0.444 16 F N 1.559 121.687 119.950 0.296 0.000 2.113 16 F HA -0.143 4.384 4.527 -0.001 0.000 0.297 16 F C 1.971 177.874 175.800 0.172 0.000 1.103 16 F CA 1.849 60.009 58.000 0.266 0.000 1.248 16 F CB -0.353 38.784 39.000 0.228 0.000 0.999 16 F HN 0.204 nan 8.300 nan 0.000 0.475 17 N N 0.713 119.431 118.700 0.029 0.000 2.205 17 N HA -0.173 4.567 4.740 -0.001 0.000 0.186 17 N C 1.318 176.755 175.510 -0.122 0.000 1.015 17 N CA 1.592 54.578 53.050 -0.106 0.000 0.862 17 N CB -0.612 37.887 38.487 0.019 0.000 0.986 17 N HN 0.369 nan 8.380 nan 0.000 0.429 18 D N 0.483 120.854 120.400 -0.049 0.000 2.277 18 D HA -0.038 4.602 4.640 -0.001 0.000 0.208 18 D C 2.025 178.235 176.300 -0.151 0.000 0.962 18 D CA 0.095 54.029 54.000 -0.109 0.000 0.865 18 D CB 0.035 40.752 40.800 -0.139 0.000 0.939 18 D HN 0.268 nan 8.370 nan 0.000 0.510 19 L N 0.398 121.570 121.223 -0.085 0.000 2.068 19 L HA -0.047 4.292 4.340 -0.001 0.000 0.204 19 L C 2.217 179.001 176.870 -0.144 0.000 1.076 19 L CA 1.125 55.931 54.840 -0.057 0.000 0.753 19 L CB -0.032 42.085 42.059 0.097 0.000 0.910 19 L HN -0.182 nan 8.230 nan 0.000 0.439 20 K N 0.099 120.318 120.400 -0.302 0.000 1.985 20 K HA -0.186 4.133 4.320 -0.001 0.000 0.210 20 K C 2.020 178.515 176.600 -0.175 0.000 1.047 20 K CA 2.125 58.225 56.287 -0.310 0.000 0.932 20 K CB -0.204 31.943 32.500 -0.589 0.000 0.716 20 K HN 0.396 nan 8.250 nan 0.000 0.439 21 L N -1.017 120.110 121.223 -0.161 0.000 2.209 21 L HA 0.081 4.421 4.340 -0.001 0.000 0.207 21 L C 2.167 178.982 176.870 -0.092 0.000 1.094 21 L CA 0.939 55.717 54.840 -0.103 0.000 0.790 21 L CB 0.060 42.069 42.059 -0.084 0.000 0.932 21 L HN 0.381 nan 8.230 nan 0.000 0.447 22 G N -2.042 106.692 108.800 -0.111 0.000 3.192 22 G HA2 0.040 3.999 3.960 -0.001 0.000 0.239 22 G HA3 0.040 3.999 3.960 -0.001 0.000 0.239 22 G C 0.436 175.266 174.900 -0.116 0.000 1.084 22 G CA -0.242 44.793 45.100 -0.107 0.000 0.784 22 G HN 0.062 nan 8.290 nan 0.000 0.540 23 K N 0.098 120.429 120.400 -0.115 0.000 3.071 23 K HA -0.206 4.113 4.320 -0.001 0.000 0.265 23 K C 1.202 177.712 176.600 -0.149 0.000 1.060 23 K CA 1.054 57.281 56.287 -0.099 0.000 0.767 23 K CB -1.526 30.931 32.500 -0.072 0.000 1.241 23 K HN 0.593 nan 8.250 nan 0.000 0.486 24 K N -0.256 119.992 120.400 -0.254 0.000 2.217 24 K HA -0.077 4.242 4.320 -0.001 0.000 0.202 24 K C -0.019 176.271 176.600 -0.518 0.000 1.051 24 K CA 1.133 57.154 56.287 -0.444 0.000 0.952 24 K CB 0.234 32.317 32.500 -0.695 0.000 0.736 24 K HN 0.197 nan 8.250 nan 0.000 0.453 25 Y N -0.996 119.250 120.300 -0.090 0.000 2.545 25 Y HA 0.227 4.776 4.550 -0.001 0.000 0.348 25 Y C 0.572 176.383 175.900 -0.148 0.000 1.002 25 Y CA -1.357 56.661 58.100 -0.135 0.000 1.039 25 Y CB 1.576 39.954 38.460 -0.136 0.000 1.271 25 Y HN -0.330 nan 8.280 nan 0.000 0.467 26 K N 1.345 121.723 120.400 -0.037 0.000 2.128 26 K HA 0.202 4.521 4.320 -0.001 0.000 0.202 26 K C -0.710 175.763 176.600 -0.213 0.000 1.050 26 K CA 1.113 57.311 56.287 -0.148 0.000 0.966 26 K CB 0.175 32.598 32.500 -0.128 0.000 0.759 26 K HN 0.539 nan 8.250 nan 0.000 0.454 27 F N -1.736 118.092 119.950 -0.204 0.000 2.668 27 F HA 0.598 5.125 4.527 -0.001 0.000 0.309 27 F C -1.203 174.523 175.800 -0.123 0.000 1.117 27 F CA -1.651 56.232 58.000 -0.195 0.000 0.951 27 F CB 1.053 39.891 39.000 -0.271 0.000 1.323 27 F HN -0.278 nan 8.300 nan 0.000 0.451 28 I N 2.666 123.324 120.570 0.147 0.000 2.647 28 I HA 0.487 4.656 4.170 -0.001 0.000 0.295 28 I C -1.265 174.779 176.117 -0.123 0.000 1.078 28 I CA -0.882 60.313 61.300 -0.174 0.000 1.048 28 I CB 2.345 40.114 38.000 -0.386 0.000 1.239 28 I HN 0.551 nan 8.210 nan 0.000 0.421 29 L N 5.275 126.368 121.223 -0.216 0.000 2.313 29 L HA 0.581 4.920 4.340 -0.001 0.000 0.283 29 L C -1.068 175.660 176.870 -0.236 0.000 1.013 29 L CA -0.416 54.381 54.840 -0.072 0.000 0.816 29 L CB 1.076 43.177 42.059 0.069 0.000 1.236 29 L HN 0.375 nan 8.230 nan 0.000 0.419 30 F N 0.670 120.777 119.950 0.262 0.000 2.541 30 F HA 0.898 5.424 4.527 -0.001 0.000 0.331 30 F C 0.819 176.819 175.800 0.334 0.000 1.057 30 F CA -0.614 57.562 58.000 0.293 0.000 0.975 30 F CB 2.043 41.266 39.000 0.371 0.000 1.246 30 F HN 0.454 nan 8.300 nan 0.000 0.484 31 G N 0.179 109.284 108.800 0.509 0.000 2.606 31 G HA2 0.579 4.538 3.960 -0.001 0.000 0.300 31 G HA3 0.579 4.538 3.960 -0.001 0.000 0.300 31 G C -2.078 173.005 174.900 0.305 0.000 1.360 31 G CA -0.974 44.394 45.100 0.447 0.000 0.783 31 G HN 0.554 nan 8.290 nan 0.000 0.484 32 L N 1.293 122.625 121.223 0.182 0.000 2.357 32 L HA 0.343 4.683 4.340 -0.001 0.000 0.273 32 L C 0.371 177.294 176.870 0.089 0.000 1.080 32 L CA -1.191 53.684 54.840 0.058 0.000 0.803 32 L CB 1.294 43.292 42.059 -0.102 0.000 1.174 32 L HN 0.729 nan 8.230 nan 0.000 0.443 33 N N -0.014 118.726 118.700 0.067 0.000 2.399 33 N HA -0.068 4.671 4.740 -0.001 0.000 0.250 33 N C 0.244 175.784 175.510 0.050 0.000 1.272 33 N CA -0.348 52.740 53.050 0.063 0.000 0.928 33 N CB 0.336 38.854 38.487 0.053 0.000 1.158 33 N HN 0.608 nan 8.380 nan 0.000 0.463 34 D N 0.142 120.570 120.400 0.048 0.000 2.158 34 D HA -0.158 4.481 4.640 -0.001 0.000 0.197 34 D C 1.622 177.940 176.300 0.031 0.000 0.995 34 D CA 1.971 55.995 54.000 0.041 0.000 0.846 34 D CB -0.157 40.664 40.800 0.035 0.000 0.941 34 D HN 0.702 nan 8.370 nan 0.000 0.456 35 A N -0.131 122.705 122.820 0.027 0.000 2.121 35 A HA -0.065 4.254 4.320 -0.001 0.000 0.218 35 A C 1.226 178.819 177.584 0.014 0.000 1.154 35 A CA 1.146 53.196 52.037 0.020 0.000 0.679 35 A CB -0.382 18.629 19.000 0.020 0.000 0.795 35 A HN 0.318 nan 8.150 nan 0.000 0.458 36 K N -1.419 118.989 120.400 0.014 0.000 3.071 36 K HA -0.182 4.137 4.320 -0.001 0.000 0.265 36 K C 0.667 177.261 176.600 -0.009 0.000 1.060 36 K CA 1.115 57.399 56.287 -0.004 0.000 0.767 36 K CB -1.757 30.739 32.500 -0.007 0.000 1.241 36 K HN 0.755 nan 8.250 nan 0.000 0.486 37 T N -3.677 110.878 114.554 0.003 0.000 2.959 37 T HA 0.221 4.570 4.350 -0.001 0.000 0.254 37 T C 0.346 175.050 174.700 0.006 0.000 1.003 37 T CA -0.303 61.798 62.100 0.002 0.000 0.950 37 T CB 0.374 69.246 68.868 0.008 0.000 1.090 37 T HN 0.278 nan 8.240 nan 0.000 0.503 38 E N 0.159 120.370 120.200 0.018 0.000 2.408 38 E HA 0.580 4.929 4.350 -0.001 0.000 0.275 38 E C -1.536 175.097 176.600 0.056 0.000 0.935 38 E CA -0.920 55.498 56.400 0.030 0.000 0.775 38 E CB 2.700 32.425 29.700 0.040 0.000 1.277 38 E HN 0.184 nan 8.360 nan 0.000 0.455 39 I N 2.675 123.288 120.570 0.072 0.000 2.307 39 I HA 0.202 4.371 4.170 -0.001 0.000 0.289 39 I C 0.068 176.301 176.117 0.193 0.000 1.021 39 I CA -0.590 60.794 61.300 0.140 0.000 1.224 39 I CB 0.921 38.986 38.000 0.109 0.000 1.376 39 I HN 0.224 nan 8.210 nan 0.000 0.470 40 V N 5.346 125.398 119.914 0.230 0.000 3.234 40 V HA 0.656 4.776 4.120 -0.001 0.000 0.317 40 V C -0.066 176.195 176.094 0.278 0.000 1.147 40 V CA -0.741 61.695 62.300 0.227 0.000 1.037 40 V CB 1.907 33.815 31.823 0.141 0.000 1.148 40 V HN 0.436 nan 8.190 nan 0.000 0.455 41 V N 0.977 120.992 119.914 0.167 0.000 2.644 41 V HA 0.632 4.751 4.120 -0.001 0.000 0.295 41 V C 0.514 176.607 176.094 -0.002 0.000 1.053 41 V CA -0.204 62.106 62.300 0.018 0.000 0.987 41 V CB 1.418 33.166 31.823 -0.124 0.000 1.006 41 V HN 0.982 nan 8.190 nan 0.000 0.472 42 K N 2.446 122.816 120.400 -0.050 0.000 2.436 42 K HA 0.390 4.709 4.320 -0.001 0.000 0.198 42 K C 0.057 176.626 176.600 -0.053 0.000 1.174 42 K CA 0.435 56.714 56.287 -0.013 0.000 0.951 42 K CB 0.671 33.188 32.500 0.028 0.000 1.040 42 K HN 0.867 nan 8.250 nan 0.000 0.536 43 E N 0.355 120.489 120.200 -0.110 0.000 2.378 43 E HA 0.237 4.587 4.350 -0.001 0.000 0.283 43 E C -1.549 174.897 176.600 -0.255 0.000 0.979 43 E CA -0.380 55.945 56.400 -0.124 0.000 0.795 43 E CB 1.423 31.108 29.700 -0.025 0.000 1.221 43 E HN 0.061 nan 8.360 nan 0.000 0.428 44 T N 0.110 114.447 114.554 -0.363 0.000 2.916 44 T HA 0.880 5.229 4.350 -0.001 0.000 0.292 44 T C -0.641 173.713 174.700 -0.577 0.000 1.055 44 T CA -0.718 61.001 62.100 -0.635 0.000 1.009 44 T CB 1.665 69.910 68.868 -1.038 0.000 1.118 44 T HN 0.423 nan 8.240 nan 0.000 0.497 45 S N -0.343 114.923 115.700 -0.723 0.000 2.547 45 S HA 0.567 5.036 4.470 -0.001 0.000 0.270 45 S C 0.211 174.580 174.600 -0.385 0.000 1.150 45 S CA -0.089 57.754 58.200 -0.595 0.000 0.850 45 S CB 1.451 63.980 63.200 -1.117 0.000 1.118 45 S HN 1.298 nan 8.310 nan 0.000 0.461 46 T N -0.682 113.771 114.554 -0.169 0.000 3.129 46 T HA 0.295 4.644 4.350 -0.001 0.000 0.267 46 T C -0.061 174.620 174.700 -0.032 0.000 1.018 46 T CA -0.249 61.807 62.100 -0.073 0.000 0.903 46 T CB -0.123 68.730 68.868 -0.025 0.000 1.067 46 T HN 0.476 nan 8.240 nan 0.000 0.549 47 D N 3.745 124.138 120.400 -0.011 0.000 2.358 47 D HA 0.149 4.788 4.640 -0.001 0.000 0.258 47 D C -1.160 175.237 176.300 0.161 0.000 1.223 47 D CA -1.840 52.213 54.000 0.088 0.000 0.886 47 D CB 1.865 42.755 40.800 0.150 0.000 1.120 47 D HN 0.116 nan 8.370 nan 0.000 0.482 48 P HA -0.028 nan 4.420 nan 0.000 0.236 48 P C 0.387 177.824 177.300 0.228 0.000 1.177 48 P CA -0.000 63.195 63.100 0.158 0.000 0.773 48 P CB 0.365 32.118 31.700 0.089 0.000 0.878 49 S N -0.303 115.522 115.700 0.209 0.000 2.465 49 S HA 0.035 4.505 4.470 -0.001 0.000 0.280 49 S C 0.786 175.569 174.600 0.306 0.000 1.232 49 S CA -0.493 57.828 58.200 0.201 0.000 1.066 49 S CB -0.362 62.919 63.200 0.134 0.000 0.929 49 S HN 0.043 nan 8.310 nan 0.000 0.494 50 Y N 4.437 124.847 120.300 0.182 0.000 2.274 50 Y HA -0.146 4.403 4.550 -0.001 0.000 0.290 50 Y C 1.584 177.579 175.900 0.159 0.000 1.145 50 Y CA 1.974 60.208 58.100 0.222 0.000 1.203 50 Y CB -0.103 38.487 38.460 0.217 0.000 0.984 50 Y HN 0.674 nan 8.280 nan 0.000 0.533 51 D N -0.058 120.425 120.400 0.138 0.000 2.123 51 D HA -0.212 4.427 4.640 -0.001 0.000 0.196 51 D C 2.306 178.570 176.300 -0.059 0.000 0.992 51 D CA 1.557 55.561 54.000 0.008 0.000 0.833 51 D CB -0.661 40.150 40.800 0.017 0.000 0.954 51 D HN 0.427 nan 8.370 nan 0.000 0.455 52 A N 0.046 122.885 122.820 0.032 0.000 1.978 52 A HA -0.187 4.133 4.320 -0.001 0.000 0.220 52 A C 2.018 179.610 177.584 0.014 0.000 1.170 52 A CA 1.126 53.200 52.037 0.061 0.000 0.636 52 A CB -0.838 18.271 19.000 0.182 0.000 0.810 52 A HN 0.309 nan 8.150 nan 0.000 0.448 53 F N 0.226 119.997 119.950 -0.299 0.000 2.187 53 F HA 0.034 4.560 4.527 -0.001 0.000 0.295 53 F C 1.786 177.186 175.800 -0.667 0.000 1.091 53 F CA 1.117 58.654 58.000 -0.771 0.000 1.308 53 F CB -0.408 37.997 39.000 -0.992 0.000 1.030 53 F HN 0.111 nan 8.300 nan 0.000 0.487 54 L N 0.353 121.095 121.223 -0.802 0.000 2.083 54 L HA -0.178 4.161 4.340 -0.001 0.000 0.209 54 L C 2.354 178.916 176.870 -0.514 0.000 1.083 54 L CA 1.256 55.646 54.840 -0.749 0.000 0.752 54 L CB -0.738 41.077 42.059 -0.408 0.000 0.899 54 L HN 0.141 nan 8.230 nan 0.000 0.433 55 E N 0.466 120.445 120.200 -0.369 0.000 2.265 55 E HA -0.185 4.164 4.350 -0.001 0.000 0.196 55 E C 1.709 178.159 176.600 -0.250 0.000 0.996 55 E CA 0.968 57.211 56.400 -0.262 0.000 0.832 55 E CB -0.071 29.532 29.700 -0.161 0.000 0.756 55 E HN 0.530 nan 8.360 nan 0.000 0.491 56 K N 0.318 120.519 120.400 -0.331 0.000 2.404 56 K HA 0.174 4.493 4.320 -0.001 0.000 0.194 56 K C 0.543 176.918 176.600 -0.374 0.000 1.023 56 K CA -0.097 56.029 56.287 -0.268 0.000 1.094 56 K CB 0.356 32.761 32.500 -0.160 0.000 0.841 56 K HN 0.022 nan 8.250 nan 0.000 0.523 57 L N 4.609 125.490 121.223 -0.571 0.000 2.369 57 L HA 0.142 4.482 4.340 -0.001 0.000 0.279 57 L C -2.000 174.677 176.870 -0.322 0.000 1.108 57 L CA -1.847 52.517 54.840 -0.794 0.000 0.852 57 L CB 0.056 41.245 42.059 -1.450 0.000 1.169 57 L HN -0.104 nan 8.230 nan 0.000 0.452 58 P HA 0.068 nan 4.420 nan 0.000 0.271 58 P C -0.156 177.340 177.300 0.327 0.000 1.220 58 P CA -0.211 62.947 63.100 0.097 0.000 0.768 58 P CB 1.023 32.760 31.700 0.061 0.000 0.848 59 E N 2.398 122.753 120.200 0.258 0.000 2.208 59 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 59 E C 0.315 176.995 176.600 0.132 0.000 0.988 59 E CA 1.158 57.730 56.400 0.285 0.000 0.828 59 E CB -0.182 29.648 29.700 0.217 0.000 0.763 59 E HN 0.561 nan 8.360 nan 0.000 0.478 60 N N 0.508 119.254 118.700 0.075 0.000 2.401 60 N HA 0.098 4.837 4.740 -0.001 0.000 0.264 60 N C -1.216 174.279 175.510 -0.024 0.000 1.238 60 N CA -0.029 53.025 53.050 0.007 0.000 0.889 60 N CB 0.839 39.331 38.487 0.008 0.000 1.196 60 N HN -0.043 nan 8.380 nan 0.000 0.511 61 D N -0.869 119.512 120.400 -0.030 0.000 2.599 61 D HA 0.413 5.052 4.640 -0.001 0.000 0.252 61 D C -0.989 175.201 176.300 -0.184 0.000 1.232 61 D CA -0.482 53.462 54.000 -0.093 0.000 0.819 61 D CB 1.398 42.167 40.800 -0.051 0.000 1.401 61 D HN -0.024 nan 8.370 nan 0.000 0.429 62 C N 0.783 119.838 119.300 -0.409 0.000 2.401 62 C HA 1.010 5.469 4.460 -0.001 0.000 0.356 62 C C -0.355 174.124 174.990 -0.852 0.000 1.192 62 C CA -0.546 58.077 59.018 -0.659 0.000 2.028 62 C CB 0.194 27.374 27.740 -0.934 0.000 2.344 62 C HN 0.580 nan 8.230 nan 0.000 0.525 63 L N -1.094 119.749 121.223 -0.632 0.000 2.933 63 L HA 0.762 5.101 4.340 -0.001 0.000 0.271 63 L C -1.813 174.898 176.870 -0.265 0.000 1.071 63 L CA -0.809 53.797 54.840 -0.390 0.000 0.938 63 L CB 0.525 42.541 42.059 -0.072 0.000 1.534 63 L HN 0.617 nan 8.230 nan 0.000 0.396 64 Y N -0.398 120.061 120.300 0.266 0.000 2.536 64 Y HA 0.975 5.524 4.550 -0.001 0.000 0.347 64 Y C 0.123 176.218 175.900 0.325 0.000 1.000 64 Y CA -0.341 57.885 58.100 0.210 0.000 1.051 64 Y CB 2.338 40.951 38.460 0.256 0.000 1.259 64 Y HN 1.031 nan 8.280 nan 0.000 0.468 65 A N 2.006 125.065 122.820 0.399 0.000 2.606 65 A HA 0.852 5.172 4.320 -0.001 0.000 0.293 65 A C -2.113 175.817 177.584 0.576 0.000 1.082 65 A CA -0.634 51.709 52.037 0.510 0.000 0.685 65 A CB 1.548 20.788 19.000 0.400 0.000 1.284 65 A HN 0.526 nan 8.150 nan 0.000 0.408 66 I N 0.909 121.865 120.570 0.643 0.000 2.498 66 I HA 0.428 4.597 4.170 -0.001 0.000 0.290 66 I C -1.491 174.943 176.117 0.529 0.000 1.032 66 I CA -0.310 61.382 61.300 0.653 0.000 1.073 66 I CB 1.516 39.969 38.000 0.755 0.000 1.251 66 I HN 0.760 nan 8.210 nan 0.000 0.426 67 Y N 4.170 124.714 120.300 0.407 0.000 2.442 67 Y HA 0.343 4.893 4.550 -0.001 0.000 0.344 67 Y C -0.347 175.756 175.900 0.337 0.000 0.976 67 Y CA -0.779 57.493 58.100 0.287 0.000 1.040 67 Y CB 1.602 40.177 38.460 0.192 0.000 1.228 67 Y HN 0.493 nan 8.280 nan 0.000 0.451 68 D N 5.166 125.571 120.400 0.008 0.000 2.468 68 D HA 0.102 4.741 4.640 -0.001 0.000 0.218 68 D C -1.247 175.275 176.300 0.371 0.000 1.155 68 D CA 0.150 54.255 54.000 0.175 0.000 0.924 68 D CB -0.380 40.442 40.800 0.037 0.000 1.029 68 D HN 0.343 nan 8.370 nan 0.000 0.515 69 F N 2.729 122.935 119.950 0.426 0.000 2.413 69 F HA 0.233 4.760 4.527 -0.001 0.000 0.359 69 F C 0.402 176.414 175.800 0.352 0.000 1.122 69 F CA -0.476 57.794 58.000 0.452 0.000 1.160 69 F CB 0.613 39.816 39.000 0.337 0.000 1.146 69 F HN 0.209 nan 8.300 nan 0.000 0.514 70 E N 6.472 126.615 120.200 -0.095 0.000 2.166 70 E HA 0.348 4.697 4.350 -0.001 0.000 0.275 70 E C -1.643 174.879 176.600 -0.129 0.000 0.941 70 E CA -0.684 55.674 56.400 -0.070 0.000 0.784 70 E CB 1.136 30.802 29.700 -0.057 0.000 1.115 70 E HN 0.603 nan 8.360 nan 0.000 0.399 71 Y N 0.569 120.816 120.300 -0.088 0.000 2.615 71 Y HA 0.521 5.070 4.550 -0.001 0.000 0.341 71 Y C -0.735 175.177 175.900 0.020 0.000 1.089 71 Y CA -1.564 56.515 58.100 -0.035 0.000 1.049 71 Y CB 0.644 39.152 38.460 0.079 0.000 1.296 71 Y HN 0.290 nan 8.280 nan 0.000 0.470 72 E N 1.332 121.619 120.200 0.144 0.000 2.344 72 E HA 0.326 4.675 4.350 -0.001 0.000 0.270 72 E C -1.408 175.247 176.600 0.093 0.000 1.021 72 E CA -0.083 56.353 56.400 0.059 0.000 0.887 72 E CB 0.624 30.376 29.700 0.087 0.000 0.997 72 E HN 0.581 nan 8.360 nan 0.000 0.429 73 I N 4.524 125.087 120.570 -0.012 0.000 2.315 73 I HA 0.167 4.337 4.170 -0.001 0.000 0.291 73 I C -0.228 175.913 176.117 0.040 0.000 1.006 73 I CA -0.423 60.891 61.300 0.022 0.000 1.265 73 I CB 0.767 38.733 38.000 -0.056 0.000 1.387 73 I HN 0.494 nan 8.210 nan 0.000 0.475 74 N N 4.911 123.650 118.700 0.066 0.000 2.444 74 N HA 0.510 5.249 4.740 -0.001 0.000 0.255 74 N C 0.622 176.152 175.510 0.033 0.000 1.255 74 N CA 0.927 54.006 53.050 0.049 0.000 0.933 74 N CB 0.865 39.386 38.487 0.056 0.000 1.143 74 N HN 0.790 nan 8.380 nan 0.000 0.453 75 G N 1.182 109.997 108.800 0.026 0.000 2.151 75 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.140 75 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.140 75 G C -0.075 174.833 174.900 0.014 0.000 1.020 75 G CA -0.005 45.106 45.100 0.019 0.000 0.688 75 G HN 0.883 nan 8.290 nan 0.000 0.500 76 N N -0.279 118.429 118.700 0.015 0.000 2.747 76 N HA -0.147 4.593 4.740 -0.001 0.000 0.249 76 N C -0.011 175.502 175.510 0.005 0.000 1.107 76 N CA 1.738 54.794 53.050 0.010 0.000 0.707 76 N CB -0.780 37.712 38.487 0.009 0.000 1.054 76 N HN 0.836 nan 8.380 nan 0.000 0.555 77 E N -0.788 119.414 120.200 0.003 0.000 2.235 77 E HA 0.584 4.933 4.350 -0.001 0.000 0.265 77 E C 1.300 177.891 176.600 -0.014 0.000 0.940 77 E CA -0.507 55.890 56.400 -0.005 0.000 0.819 77 E CB 1.129 30.826 29.700 -0.005 0.000 1.206 77 E HN 0.229 nan 8.360 nan 0.000 0.409 78 G N 1.526 110.311 108.800 -0.024 0.000 2.311 78 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.274 78 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.274 78 G C -0.166 174.697 174.900 -0.063 0.000 1.511 78 G CA 0.207 45.285 45.100 -0.036 0.000 1.041 78 G HN 0.347 nan 8.290 nan 0.000 0.527 79 K N -1.108 119.239 120.400 -0.089 0.000 2.280 79 K HA 0.630 4.950 4.320 -0.001 0.000 0.234 79 K C -0.265 176.209 176.600 -0.211 0.000 1.028 79 K CA -0.800 55.389 56.287 -0.163 0.000 0.882 79 K CB 1.629 34.046 32.500 -0.138 0.000 1.194 79 K HN 0.118 nan 8.250 nan 0.000 0.458 80 R N 0.311 120.578 120.500 -0.389 0.000 2.854 80 R HA 0.466 4.806 4.340 -0.001 0.000 0.271 80 R C -1.028 175.067 176.300 -0.342 0.000 0.994 80 R CA -0.648 55.222 56.100 -0.383 0.000 0.945 80 R CB 2.094 32.046 30.300 -0.580 0.000 1.194 80 R HN 0.860 nan 8.270 nan 0.000 0.476 81 S N 0.884 116.520 115.700 -0.107 0.000 2.541 81 S HA 0.650 5.119 4.470 -0.001 0.000 0.280 81 S C -1.115 173.586 174.600 0.168 0.000 1.112 81 S CA -0.840 57.389 58.200 0.048 0.000 0.925 81 S CB 2.304 65.523 63.200 0.032 0.000 1.067 81 S HN 0.434 nan 8.310 nan 0.000 0.479 82 K N 2.468 123.054 120.400 0.310 0.000 2.464 82 K HA 0.500 4.819 4.320 -0.001 0.000 0.253 82 K C -1.194 175.595 176.600 0.314 0.000 0.933 82 K CA -0.676 55.788 56.287 0.295 0.000 0.801 82 K CB 2.122 34.824 32.500 0.336 0.000 1.271 82 K HN 0.680 nan 8.250 nan 0.000 0.430 83 I N 2.865 123.592 120.570 0.262 0.000 2.325 83 I HA 0.170 4.339 4.170 -0.001 0.000 0.291 83 I C -0.330 175.954 176.117 0.278 0.000 1.019 83 I CA -0.861 60.624 61.300 0.308 0.000 1.302 83 I CB 1.251 39.449 38.000 0.331 0.000 1.401 83 I HN 0.116 nan 8.210 nan 0.000 0.485 84 V N 7.092 127.190 119.914 0.307 0.000 2.435 84 V HA 0.324 4.443 4.120 -0.001 0.000 0.290 84 V C -0.479 175.751 176.094 0.227 0.000 1.030 84 V CA -0.727 61.658 62.300 0.142 0.000 0.881 84 V CB 1.676 33.464 31.823 -0.058 0.000 0.983 84 V HN 0.443 nan 8.190 nan 0.000 0.445 85 F N 5.520 125.455 119.950 -0.026 0.000 2.427 85 F HA 0.760 5.286 4.527 -0.001 0.000 0.346 85 F C -0.928 174.865 175.800 -0.012 0.000 1.120 85 F CA -0.818 57.236 58.000 0.090 0.000 1.033 85 F CB 0.831 39.859 39.000 0.046 0.000 1.126 85 F HN 0.338 nan 8.300 nan 0.000 0.462 86 F N 2.735 122.474 119.950 -0.352 0.000 2.492 86 F HA 0.524 5.051 4.527 -0.001 0.000 0.327 86 F C 0.110 175.695 175.800 -0.358 0.000 1.079 86 F CA -0.774 57.112 58.000 -0.190 0.000 0.967 86 F CB 2.217 41.261 39.000 0.073 0.000 1.169 86 F HN 0.256 nan 8.300 nan 0.000 0.472 87 T N 2.654 117.284 114.554 0.127 0.000 2.809 87 T HA 0.090 4.439 4.350 -0.001 0.000 0.296 87 T C -1.227 173.581 174.700 0.179 0.000 1.015 87 T CA -0.435 61.769 62.100 0.173 0.000 0.954 87 T CB 0.430 69.438 68.868 0.233 0.000 0.950 87 T HN 0.558 nan 8.240 nan 0.000 0.450 88 W N 3.908 125.146 121.300 -0.103 0.000 2.308 88 W HA 0.536 5.196 4.660 -0.000 0.000 0.311 88 W C -0.647 175.722 176.519 -0.250 0.000 1.088 88 W CA -0.607 56.623 57.345 -0.191 0.000 1.309 88 W CB 0.996 30.301 29.460 -0.258 0.000 1.229 88 W HN 0.508 nan 8.180 nan 0.000 0.427 89 S N 8.873 124.088 115.700 -0.808 0.000 2.293 89 S HA 0.268 4.737 4.470 -0.001 0.000 0.154 89 S C -2.409 171.731 174.600 -0.767 0.000 1.602 89 S CA -1.104 56.699 58.200 -0.662 0.000 1.260 89 S CB 0.729 63.729 63.200 -0.332 0.000 1.270 89 S HN 0.309 nan 8.310 nan 0.000 0.416 90 P HA 0.192 nan 4.420 nan 0.000 0.271 90 P C 0.200 177.267 177.300 -0.388 0.000 1.216 90 P CA -0.030 62.614 63.100 -0.759 0.000 0.776 90 P CB 0.712 32.024 31.700 -0.646 0.000 0.881 91 D N 1.600 121.832 120.400 -0.281 0.000 2.182 91 D HA -0.118 4.521 4.640 -0.001 0.000 0.201 91 D C 1.588 177.812 176.300 -0.127 0.000 0.986 91 D CA 1.887 55.786 54.000 -0.169 0.000 0.847 91 D CB -0.556 40.173 40.800 -0.119 0.000 0.942 91 D HN 0.506 nan 8.370 nan 0.000 0.467 92 T N -1.597 112.886 114.554 -0.119 0.000 3.163 92 T HA 0.289 4.639 4.350 -0.001 0.000 0.260 92 T C 0.796 175.450 174.700 -0.077 0.000 1.156 92 T CA 0.030 62.088 62.100 -0.071 0.000 1.072 92 T CB 0.059 68.910 68.868 -0.028 0.000 0.937 92 T HN 0.095 nan 8.240 nan 0.000 0.528 93 A N 2.296 125.043 122.820 -0.121 0.000 2.302 93 A HA 0.668 4.987 4.320 -0.001 0.000 0.285 93 A C -2.422 175.115 177.584 -0.079 0.000 1.105 93 A CA -2.048 49.923 52.037 -0.109 0.000 0.816 93 A CB 0.138 19.033 19.000 -0.175 0.000 1.067 93 A HN 0.208 nan 8.150 nan 0.000 0.489 94 P HA 0.101 nan 4.420 nan 0.000 0.266 94 P C 0.930 178.213 177.300 -0.029 0.000 1.193 94 P CA -0.201 62.882 63.100 -0.029 0.000 0.770 94 P CB 0.401 32.095 31.700 -0.010 0.000 0.836 95 V N 2.927 122.829 119.914 -0.020 0.000 2.427 95 V HA -0.245 3.874 4.120 -0.001 0.000 0.248 95 V C 2.028 178.124 176.094 0.003 0.000 1.051 95 V CA 1.867 64.159 62.300 -0.015 0.000 1.048 95 V CB -1.113 30.703 31.823 -0.011 0.000 0.666 95 V HN 0.518 nan 8.190 nan 0.000 0.456 96 R N 0.570 121.077 120.500 0.012 0.000 2.115 96 R HA -0.011 4.329 4.340 -0.001 0.000 0.226 96 R C 2.337 178.669 176.300 0.053 0.000 1.100 96 R CA 1.309 57.425 56.100 0.026 0.000 0.980 96 R CB -1.222 29.092 30.300 0.024 0.000 0.875 96 R HN 0.414 nan 8.270 nan 0.000 0.445 97 S N 0.889 116.624 115.700 0.059 0.000 2.357 97 S HA -0.035 4.435 4.470 -0.001 0.000 0.221 97 S C 1.612 176.302 174.600 0.150 0.000 1.031 97 S CA 1.038 59.314 58.200 0.126 0.000 0.982 97 S CB -0.066 63.170 63.200 0.060 0.000 0.853 97 S HN 0.278 nan 8.310 nan 0.000 0.458 98 K N 0.849 121.268 120.400 0.033 0.000 2.063 98 K HA -0.060 4.259 4.320 -0.001 0.000 0.208 98 K C 2.195 178.836 176.600 0.069 0.000 1.048 98 K CA 1.414 57.703 56.287 0.004 0.000 0.928 98 K CB -0.238 32.233 32.500 -0.049 0.000 0.713 98 K HN 0.330 nan 8.250 nan 0.000 0.442 99 M N 0.022 119.660 119.600 0.062 0.000 2.099 99 M HA -0.145 4.335 4.480 -0.001 0.000 0.262 99 M C 2.326 178.674 176.300 0.080 0.000 1.067 99 M CA 1.135 56.471 55.300 0.060 0.000 1.124 99 M CB -0.195 32.426 32.600 0.036 0.000 1.353 99 M HN 0.042 nan 8.290 nan 0.000 0.410 100 V N -0.567 119.397 119.914 0.084 0.000 2.407 100 V HA -0.292 3.827 4.120 -0.001 0.000 0.248 100 V C 1.850 177.961 176.094 0.028 0.000 1.055 100 V CA 1.960 64.281 62.300 0.035 0.000 1.049 100 V CB -0.485 31.339 31.823 0.002 0.000 0.662 100 V HN 0.403 nan 8.190 nan 0.000 0.455 101 Y N 0.175 120.501 120.300 0.043 0.000 2.395 101 Y HA 0.100 4.649 4.550 -0.001 0.000 0.293 101 Y C 2.409 178.416 175.900 0.179 0.000 1.123 101 Y CA 1.139 59.287 58.100 0.079 0.000 1.227 101 Y CB -0.554 37.834 38.460 -0.120 0.000 1.012 101 Y HN 0.323 nan 8.280 nan 0.000 0.552 102 A N -1.111 121.848 122.820 0.231 0.000 1.929 102 A HA -0.129 4.190 4.320 -0.001 0.000 0.216 102 A C 2.392 180.061 177.584 0.141 0.000 1.176 102 A CA 1.751 53.893 52.037 0.175 0.000 0.628 102 A CB -0.839 18.222 19.000 0.101 0.000 0.816 102 A HN 0.328 nan 8.150 nan 0.000 0.444 103 S N 0.442 116.204 115.700 0.103 0.000 2.344 103 S HA -0.113 4.357 4.470 -0.001 0.000 0.217 103 S C 2.126 176.759 174.600 0.055 0.000 1.033 103 S CA 1.653 59.888 58.200 0.059 0.000 1.017 103 S CB -0.347 62.872 63.200 0.032 0.000 0.941 103 S HN 0.644 nan 8.310 nan 0.000 0.430 104 S N 1.308 117.048 115.700 0.066 0.000 2.547 104 S HA -0.022 4.447 4.470 -0.001 0.000 0.235 104 S C 1.549 176.163 174.600 0.022 0.000 0.980 104 S CA 0.583 58.807 58.200 0.041 0.000 0.941 104 S CB -0.169 63.053 63.200 0.036 0.000 0.763 104 S HN 0.429 nan 8.310 nan 0.000 0.532 105 K N 1.825 122.291 120.400 0.109 0.000 2.020 105 K HA -0.228 4.091 4.320 -0.001 0.000 0.212 105 K C 1.418 177.927 176.600 -0.152 0.000 1.050 105 K CA 2.019 58.305 56.287 -0.002 0.000 0.929 105 K CB -0.254 32.373 32.500 0.211 0.000 0.714 105 K HN 0.135 nan 8.250 nan 0.000 0.443 106 D N -0.213 120.129 120.400 -0.097 0.000 2.178 106 D HA -0.110 4.530 4.640 -0.001 0.000 0.201 106 D C 1.667 177.861 176.300 -0.178 0.000 0.980 106 D CA 1.192 55.107 54.000 -0.143 0.000 0.842 106 D CB -0.078 40.668 40.800 -0.090 0.000 0.948 106 D HN 0.409 nan 8.370 nan 0.000 0.472 107 A N 0.591 123.321 122.820 -0.150 0.000 1.873 107 A HA -0.186 4.134 4.320 -0.001 0.000 0.218 107 A C 2.084 179.540 177.584 -0.213 0.000 1.193 107 A CA 1.107 53.057 52.037 -0.146 0.000 0.629 107 A CB -0.788 18.146 19.000 -0.109 0.000 0.826 107 A HN 0.337 nan 8.150 nan 0.000 0.447 108 L N -1.311 119.734 121.223 -0.297 0.000 2.131 108 L HA -0.045 4.295 4.340 -0.001 0.000 0.206 108 L C 2.505 179.076 176.870 -0.498 0.000 1.087 108 L CA 2.220 56.820 54.840 -0.399 0.000 0.767 108 L CB -0.686 41.069 42.059 -0.507 0.000 0.917 108 L HN 0.446 nan 8.230 nan 0.000 0.441 109 R N 0.104 120.273 120.500 -0.551 0.000 2.073 109 R HA -0.077 4.262 4.340 -0.001 0.000 0.229 109 R C 2.298 178.322 176.300 -0.459 0.000 1.120 109 R CA 1.153 56.831 56.100 -0.702 0.000 0.967 109 R CB -0.269 29.620 30.300 -0.684 0.000 0.862 109 R HN 0.163 nan 8.270 nan 0.000 0.436 110 R N 0.026 120.339 120.500 -0.312 0.000 2.115 110 R HA 0.047 4.386 4.340 -0.001 0.000 0.230 110 R C 1.880 178.058 176.300 -0.204 0.000 1.111 110 R CA 1.291 57.261 56.100 -0.217 0.000 0.976 110 R CB -0.588 29.619 30.300 -0.154 0.000 0.870 110 R HN 0.329 nan 8.270 nan 0.000 0.445 111 A N 0.771 123.452 122.820 -0.231 0.000 2.119 111 A HA 0.049 4.369 4.320 -0.001 0.000 0.217 111 A C 1.060 178.505 177.584 -0.232 0.000 1.153 111 A CA 0.405 52.326 52.037 -0.193 0.000 0.692 111 A CB -0.084 18.804 19.000 -0.187 0.000 0.799 111 A HN 0.103 nan 8.150 nan 0.000 0.458 112 L N 0.938 121.932 121.223 -0.380 0.000 2.276 112 L HA 0.293 4.632 4.340 -0.001 0.000 0.286 112 L C -0.668 176.066 176.870 -0.226 0.000 1.061 112 L CA -0.291 54.231 54.840 -0.528 0.000 0.807 112 L CB 0.932 42.383 42.059 -1.014 0.000 1.177 112 L HN 0.254 nan 8.230 nan 0.000 0.429 113 N N 1.887 120.620 118.700 0.055 0.000 2.392 113 N HA 0.548 5.287 4.740 -0.001 0.000 0.283 113 N C 0.587 176.260 175.510 0.271 0.000 1.003 113 N CA 0.103 53.228 53.050 0.125 0.000 0.892 113 N CB 1.781 40.337 38.487 0.115 0.000 1.193 113 N HN 0.895 nan 8.380 nan 0.000 0.487 114 G N 0.520 109.428 108.800 0.180 0.000 2.192 114 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.193 114 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.193 114 G C -0.063 174.972 174.900 0.224 0.000 0.999 114 G CA -0.607 44.614 45.100 0.201 0.000 0.659 114 G HN 0.445 nan 8.290 nan 0.000 0.503 115 V N 2.107 122.138 119.914 0.195 0.000 2.479 115 V HA 0.364 4.483 4.120 -0.001 0.000 0.281 115 V C 1.569 177.725 176.094 0.103 0.000 1.031 115 V CA 1.150 63.548 62.300 0.163 0.000 1.038 115 V CB 1.334 33.186 31.823 0.048 0.000 0.981 115 V HN 0.322 nan 8.190 nan 0.000 0.478 116 S N 2.612 118.382 115.700 0.118 0.000 2.404 116 S HA 0.023 4.492 4.470 -0.001 0.000 0.223 116 S C 0.878 175.503 174.600 0.041 0.000 1.040 116 S CA 0.968 59.216 58.200 0.080 0.000 0.957 116 S CB 0.249 63.511 63.200 0.103 0.000 0.826 116 S HN 0.908 nan 8.310 nan 0.000 0.491 117 T N 1.056 115.631 114.554 0.034 0.000 2.912 117 T HA 0.544 4.893 4.350 -0.001 0.000 0.299 117 T C -2.384 172.302 174.700 -0.023 0.000 1.052 117 T CA -0.891 61.198 62.100 -0.017 0.000 0.996 117 T CB 1.783 70.607 68.868 -0.073 0.000 1.070 117 T HN -0.120 nan 8.240 nan 0.000 0.465 118 D N 1.535 121.924 120.400 -0.019 0.000 2.185 118 D HA 0.649 5.288 4.640 -0.001 0.000 0.247 118 D C -0.759 175.493 176.300 -0.081 0.000 1.027 118 D CA -0.201 53.814 54.000 0.025 0.000 0.861 118 D CB 1.913 42.775 40.800 0.103 0.000 1.202 118 D HN 0.457 nan 8.370 nan 0.000 0.453 119 V N 1.831 121.657 119.914 -0.147 0.000 2.638 119 V HA 0.393 4.512 4.120 -0.001 0.000 0.306 119 V C -0.838 175.267 176.094 0.018 0.000 1.052 119 V CA -0.855 61.358 62.300 -0.145 0.000 0.885 119 V CB 1.828 33.440 31.823 -0.353 0.000 0.999 119 V HN 0.410 nan 8.190 nan 0.000 0.424 120 Q N 3.165 122.999 119.800 0.055 0.000 2.394 120 Q HA 0.622 4.961 4.340 -0.001 0.000 0.259 120 Q C -0.116 175.930 176.000 0.076 0.000 1.021 120 Q CA -0.058 55.791 55.803 0.077 0.000 0.805 120 Q CB 1.385 30.150 28.738 0.046 0.000 1.226 120 Q HN 0.897 nan 8.270 nan 0.000 0.476 121 G N 2.030 110.912 108.800 0.137 0.000 2.319 121 G HA2 0.422 4.382 3.960 -0.001 0.000 0.308 121 G HA3 0.422 4.382 3.960 -0.001 0.000 0.308 121 G C -0.004 174.742 174.900 -0.257 0.000 1.117 121 G CA -0.428 44.748 45.100 0.128 0.000 0.903 121 G HN 0.693 nan 8.290 nan 0.000 0.436 122 T N 1.136 115.528 114.554 -0.270 0.000 2.985 122 T HA 0.192 4.541 4.350 -0.001 0.000 0.254 122 T C 0.251 174.675 174.700 -0.460 0.000 1.021 122 T CA 0.437 62.295 62.100 -0.403 0.000 0.957 122 T CB 0.060 68.801 68.868 -0.211 0.000 1.047 122 T HN 0.829 nan 8.240 nan 0.000 0.511 123 D N -0.851 119.367 120.400 -0.304 0.000 2.710 123 D HA 0.061 4.700 4.640 -0.001 0.000 0.276 123 D C -0.532 175.837 176.300 0.115 0.000 1.267 123 D CA -0.640 53.285 54.000 -0.125 0.000 0.772 123 D CB 0.256 41.051 40.800 -0.009 0.000 1.299 123 D HN -0.054 nan 8.370 nan 0.000 0.421 124 F N 0.711 120.854 119.950 0.321 0.000 2.722 124 F HA -0.043 4.483 4.527 -0.001 0.000 0.298 124 F C 2.513 178.397 175.800 0.140 0.000 1.175 124 F CA 1.115 59.238 58.000 0.205 0.000 1.462 124 F CB -0.099 38.956 39.000 0.091 0.000 1.111 124 F HN 0.392 nan 8.300 nan 0.000 0.592 125 S N -1.153 114.695 115.700 0.246 0.000 2.483 125 S HA -0.010 4.459 4.470 -0.001 0.000 0.221 125 S C 1.539 176.225 174.600 0.143 0.000 1.030 125 S CA 0.103 58.406 58.200 0.172 0.000 0.925 125 S CB -0.269 63.004 63.200 0.122 0.000 0.795 125 S HN 0.420 nan 8.310 nan 0.000 0.511 126 E N 1.252 121.535 120.200 0.139 0.000 2.427 126 E HA 0.032 4.381 4.350 -0.001 0.000 0.196 126 E C 1.187 177.896 176.600 0.181 0.000 1.028 126 E CA 0.871 57.342 56.400 0.119 0.000 0.864 126 E CB 0.281 30.035 29.700 0.089 0.000 0.813 126 E HN 0.651 nan 8.360 nan 0.000 0.514 127 V N -1.746 118.315 119.914 0.245 0.000 3.253 127 V HA 0.193 4.312 4.120 -0.001 0.000 0.320 127 V C 0.536 176.849 176.094 0.365 0.000 1.442 127 V CA -0.437 62.066 62.300 0.338 0.000 1.097 127 V CB 0.031 32.017 31.823 0.271 0.000 1.008 127 V HN 0.073 nan 8.190 nan 0.000 0.463 128 S N -0.510 115.358 115.700 0.280 0.000 2.589 128 S HA 0.222 4.691 4.470 -0.001 0.000 0.265 128 S C 0.840 175.579 174.600 0.231 0.000 1.342 128 S CA 0.483 58.864 58.200 0.302 0.000 1.005 128 S CB 0.531 63.853 63.200 0.204 0.000 0.909 128 S HN 0.508 nan 8.310 nan 0.000 0.555 129 Y N 1.318 121.655 120.300 0.061 0.000 2.114 129 Y HA -0.155 4.395 4.550 -0.001 0.000 0.284 129 Y C 1.903 177.734 175.900 -0.115 0.000 1.143 129 Y CA 2.449 60.405 58.100 -0.239 0.000 1.135 129 Y CB -0.595 37.774 38.460 -0.153 0.000 0.980 129 Y HN 0.733 nan 8.280 nan 0.000 0.499 130 D N -0.871 119.568 120.400 0.065 0.000 2.182 130 D HA -0.196 4.443 4.640 -0.001 0.000 0.201 130 D C 2.362 178.587 176.300 -0.124 0.000 0.986 130 D CA 1.568 55.557 54.000 -0.018 0.000 0.847 130 D CB -0.464 40.379 40.800 0.072 0.000 0.942 130 D HN 0.386 nan 8.370 nan 0.000 0.467 131 S N -0.178 115.469 115.700 -0.088 0.000 2.371 131 S HA -0.080 4.389 4.470 -0.001 0.000 0.224 131 S C 2.124 176.600 174.600 -0.206 0.000 1.029 131 S CA 0.662 58.805 58.200 -0.095 0.000 0.978 131 S CB -0.148 63.050 63.200 -0.004 0.000 0.833 131 S HN 0.021 nan 8.310 nan 0.000 0.466 132 V N 1.995 121.722 119.914 -0.310 0.000 2.307 132 V HA -0.068 4.051 4.120 -0.001 0.000 0.245 132 V C 2.467 178.092 176.094 -0.782 0.000 1.045 132 V CA 1.719 63.697 62.300 -0.537 0.000 1.024 132 V CB -0.734 30.711 31.823 -0.630 0.000 0.651 132 V HN 0.540 nan 8.190 nan 0.000 0.449 133 L N 0.288 121.018 121.223 -0.821 0.000 2.127 133 L HA -0.180 4.159 4.340 -0.001 0.000 0.211 133 L C 2.408 179.029 176.870 -0.414 0.000 1.089 133 L CA 2.110 56.581 54.840 -0.615 0.000 0.757 133 L CB -0.672 41.112 42.059 -0.458 0.000 0.899 133 L HN 0.373 nan 8.230 nan 0.000 0.434 134 E N -0.147 119.868 120.200 -0.308 0.000 2.107 134 E HA -0.199 4.150 4.350 -0.001 0.000 0.191 134 E C 2.254 178.725 176.600 -0.215 0.000 0.982 134 E CA 0.965 57.241 56.400 -0.206 0.000 0.809 134 E CB 0.027 29.646 29.700 -0.135 0.000 0.756 134 E HN 0.569 nan 8.360 nan 0.000 0.459 135 R N 0.041 120.391 120.500 -0.251 0.000 2.090 135 R HA -0.034 4.305 4.340 -0.001 0.000 0.228 135 R C 2.509 178.668 176.300 -0.235 0.000 1.110 135 R CA 0.956 56.929 56.100 -0.212 0.000 0.973 135 R CB -0.325 29.849 30.300 -0.210 0.000 0.869 135 R HN 0.055 nan 8.270 nan 0.000 0.440 136 V N 0.504 120.209 119.914 -0.348 0.000 2.453 136 V HA -0.214 3.905 4.120 -0.001 0.000 0.247 136 V C 2.073 177.951 176.094 -0.359 0.000 1.048 136 V CA 1.732 63.825 62.300 -0.344 0.000 1.049 136 V CB 0.002 31.540 31.823 -0.476 0.000 0.672 136 V HN 0.276 nan 8.190 nan 0.000 0.457 137 S N 0.097 115.526 115.700 -0.451 0.000 2.353 137 S HA -0.143 4.327 4.470 -0.001 0.000 0.222 137 S C 1.239 175.779 174.600 -0.100 0.000 1.035 137 S CA 1.590 59.599 58.200 -0.318 0.000 1.025 137 S CB -0.279 62.786 63.200 -0.224 0.000 0.902 137 S HN 0.769 nan 8.310 nan 0.000 0.440 138 R N 0.767 121.209 120.500 -0.096 0.000 2.896 138 R HA 0.387 4.726 4.340 -0.001 0.000 0.258 138 R C 0.968 177.251 176.300 -0.028 0.000 1.240 138 R CA 0.137 56.210 56.100 -0.045 0.000 1.109 138 R CB -0.611 29.660 30.300 -0.049 0.000 1.081 138 R HN 0.144 nan 8.270 nan 0.000 0.562 139 G N -0.163 108.627 108.800 -0.016 0.000 2.707 139 G HA2 0.221 4.181 3.960 -0.001 0.000 0.271 139 G HA3 0.221 4.181 3.960 -0.001 0.000 0.271 139 G C 0.033 174.924 174.900 -0.014 0.000 0.681 139 G CA 0.179 45.274 45.100 -0.007 0.000 2.072 139 G HN 0.730 nan 8.290 nan 0.000 0.569 140 A N 0.000 122.811 122.820 -0.015 0.000 2.254 140 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 140 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 140 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 140 A HN 0.000 nan 8.150 nan 0.000 0.486