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 3f1j_1_A DATA FIRST_RESID 3 DATA SEQUENCE SKHSYVELKD KVIVPGWPTL XLEIDFVGGT SRNQFLNIPF LSVKEPLQLP DATA SEQUENCE REKKLTDYFT IDVEPAGHSL VNIYFQIDDF LLLTLNSLSV YKDPIRKYXF DATA SEQUENCE LRLNKEQSKH AINAAFNVFS YRLRNIGVGP LGPDIRSSGP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.623 174.600 0.038 0.000 1.055 3 S CA 0.000 58.228 58.200 0.046 0.000 1.107 3 S CB 0.000 63.225 63.200 0.041 0.000 0.593 4 K N 2.002 122.384 120.400 -0.031 0.000 2.118 4 K HA 0.488 4.808 4.320 0.000 0.000 0.264 4 K C -0.163 176.365 176.600 -0.120 0.000 1.000 4 K CA -0.303 55.884 56.287 -0.167 0.000 0.929 4 K CB 0.547 32.953 32.500 -0.157 0.000 1.021 4 K HN 0.811 nan 8.250 nan 0.000 0.463 5 H N -2.394 116.576 119.070 -0.167 0.000 2.959 5 H HA 0.577 5.134 4.556 0.000 0.000 0.296 5 H C -0.931 174.303 175.328 -0.156 0.000 1.421 5 H CA -0.912 55.027 56.048 -0.182 0.000 1.206 5 H CB 1.187 30.735 29.762 -0.355 0.000 1.891 5 H HN 0.341 nan 8.280 nan 0.000 0.573 6 S N -0.512 115.225 115.700 0.062 0.000 2.548 6 S HA 0.359 4.830 4.470 0.000 0.000 0.286 6 S C -1.436 173.275 174.600 0.185 0.000 1.098 6 S CA -0.694 57.575 58.200 0.115 0.000 0.930 6 S CB 1.335 64.614 63.200 0.132 0.000 1.070 6 S HN 0.429 nan 8.310 nan 0.000 0.480 7 Y N 1.480 121.977 120.300 0.328 0.000 2.452 7 Y HA 0.347 4.897 4.550 0.001 0.000 0.348 7 Y C 0.351 176.583 175.900 0.554 0.000 0.985 7 Y CA -0.358 58.044 58.100 0.503 0.000 1.214 7 Y CB 0.309 39.134 38.460 0.607 0.000 1.136 7 Y HN 0.294 nan 8.280 nan 0.000 0.523 8 V N 3.718 123.904 119.914 0.452 0.000 2.785 8 V HA 0.101 4.221 4.120 0.000 0.000 0.300 8 V C 0.188 176.278 176.094 -0.006 0.000 1.062 8 V CA -1.062 61.396 62.300 0.263 0.000 1.029 8 V CB 1.540 33.446 31.823 0.137 0.000 1.024 8 V HN 0.693 nan 8.190 nan 0.000 0.477 9 E N 2.619 122.643 120.200 -0.292 0.000 2.289 9 E HA 0.272 4.622 4.350 0.000 0.000 0.278 9 E C -0.921 175.430 176.600 -0.415 0.000 1.032 9 E CA -0.745 55.165 56.400 -0.815 0.000 0.854 9 E CB 1.222 30.486 29.700 -0.727 0.000 1.046 9 E HN 0.519 nan 8.360 nan 0.000 0.409 10 L N 5.492 126.472 121.223 -0.406 0.000 2.302 10 L HA 0.259 4.599 4.340 0.000 0.000 0.285 10 L C -0.405 176.292 176.870 -0.288 0.000 1.090 10 L CA 0.113 54.773 54.840 -0.301 0.000 0.866 10 L CB -0.025 41.851 42.059 -0.306 0.000 1.244 10 L HN 0.500 nan 8.230 nan 0.000 0.435 11 K N 2.577 122.817 120.400 -0.268 0.000 2.132 11 K HA 0.106 4.426 4.320 0.000 0.000 0.240 11 K C 0.567 177.027 176.600 -0.232 0.000 1.036 11 K CA -0.404 55.748 56.287 -0.226 0.000 0.888 11 K CB 0.605 32.981 32.500 -0.206 0.000 1.071 11 K HN 0.506 nan 8.250 nan 0.000 0.502 12 D N 1.321 121.616 120.400 -0.176 0.000 2.224 12 D HA -0.132 4.508 4.640 0.000 0.000 0.205 12 D C 1.504 177.687 176.300 -0.194 0.000 0.965 12 D CA 1.150 55.059 54.000 -0.151 0.000 0.852 12 D CB 0.138 40.885 40.800 -0.088 0.000 0.947 12 D HN 0.494 nan 8.370 nan 0.000 0.494 13 K N 1.266 121.511 120.400 -0.258 0.000 2.286 13 K HA -0.117 4.204 4.320 0.000 0.000 0.203 13 K C 1.945 178.268 176.600 -0.461 0.000 1.045 13 K CA 1.180 57.267 56.287 -0.333 0.000 0.935 13 K CB -0.549 31.698 32.500 -0.422 0.000 0.737 13 K HN 0.172 nan 8.250 nan 0.000 0.460 14 V N -0.918 118.707 119.914 -0.481 0.000 3.444 14 V HA 0.120 4.240 4.120 0.000 0.000 0.271 14 V C 0.731 176.698 176.094 -0.211 0.000 1.188 14 V CA 0.304 62.366 62.300 -0.396 0.000 1.168 14 V CB -0.643 30.955 31.823 -0.374 0.000 0.810 14 V HN 0.162 nan 8.190 nan 0.000 0.500 15 I N 1.689 122.163 120.570 -0.160 0.000 2.339 15 I HA 0.450 4.620 4.170 0.000 0.000 0.290 15 I C -0.452 175.657 176.117 -0.014 0.000 0.994 15 I CA -0.450 60.809 61.300 -0.068 0.000 1.191 15 I CB 1.481 39.453 38.000 -0.047 0.000 1.343 15 I HN -0.011 nan 8.210 nan 0.000 0.458 16 V N 8.964 128.906 119.914 0.048 0.000 2.378 16 V HA 0.347 4.467 4.120 0.000 0.000 0.288 16 V C -2.259 173.972 176.094 0.228 0.000 1.016 16 V CA -1.832 60.550 62.300 0.137 0.000 0.840 16 V CB 1.781 33.692 31.823 0.147 0.000 0.994 16 V HN 0.559 nan 8.190 nan 0.000 0.431 17 P HA 0.341 nan 4.420 nan 0.000 0.267 17 P C 0.967 178.341 177.300 0.122 0.000 1.205 17 P CA 1.128 64.301 63.100 0.121 0.000 0.765 17 P CB 0.857 32.601 31.700 0.073 0.000 0.828 18 G N 0.744 109.577 108.800 0.055 0.000 2.218 18 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 18 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 18 G C -0.536 174.226 174.900 -0.230 0.000 0.994 18 G CA -0.764 44.277 45.100 -0.098 0.000 0.637 18 G HN 0.382 nan 8.290 nan 0.000 0.505 19 W N 2.333 123.636 121.300 0.005 0.000 2.578 19 W HA 0.655 5.315 4.660 0.000 0.000 0.353 19 W C -1.619 174.903 176.519 0.005 0.000 1.088 19 W CA -1.971 55.376 57.345 0.004 0.000 1.235 19 W CB 0.865 30.327 29.460 0.004 0.000 1.362 19 W HN -0.053 nan 8.180 nan 0.000 0.592 20 P HA 0.188 nan 4.420 nan 0.000 0.271 20 P C -0.538 176.851 177.300 0.148 0.000 1.233 20 P CA 0.201 63.390 63.100 0.148 0.000 0.789 20 P CB 0.910 32.683 31.700 0.122 0.000 0.951 21 T N 0.097 114.713 114.554 0.103 0.000 2.916 21 T HA 0.587 4.938 4.350 0.000 0.000 0.292 21 T C 0.133 174.883 174.700 0.082 0.000 1.064 21 T CA -0.643 61.513 62.100 0.093 0.000 1.011 21 T CB 1.167 70.089 68.868 0.089 0.000 1.152 21 T HN 0.210 nan 8.240 nan 0.000 0.510 25 E N 6.195 126.464 120.200 0.115 0.000 2.151 25 E HA 0.686 5.036 4.350 0.000 0.000 0.275 25 E C -0.886 175.797 176.600 0.140 0.000 0.936 25 E CA -0.624 55.849 56.400 0.122 0.000 0.777 25 E CB 2.397 32.139 29.700 0.070 0.000 1.108 25 E HN 0.529 nan 8.360 nan 0.000 0.401 26 I N 2.343 122.994 120.570 0.134 0.000 2.498 26 I HA 0.292 4.462 4.170 0.000 0.000 0.290 26 I C -0.529 175.597 176.117 0.014 0.000 1.032 26 I CA -0.816 60.504 61.300 0.032 0.000 1.073 26 I CB 1.834 39.771 38.000 -0.105 0.000 1.251 26 I HN 0.323 nan 8.210 nan 0.000 0.426 27 D N 4.548 124.938 120.400 -0.017 0.000 2.248 27 D HA 0.389 5.029 4.640 0.000 0.000 0.246 27 D C -0.060 176.229 176.300 -0.018 0.000 1.027 27 D CA -0.214 53.854 54.000 0.113 0.000 0.853 27 D CB 2.565 43.509 40.800 0.239 0.000 1.243 27 D HN 0.210 nan 8.370 nan 0.000 0.462 28 F N 0.455 120.549 119.950 0.239 0.000 2.429 28 F HA 0.015 4.542 4.527 0.000 0.000 0.245 28 F C 2.010 177.914 175.800 0.173 0.000 1.048 28 F CA -0.051 58.067 58.000 0.197 0.000 1.013 28 F CB -0.523 38.554 39.000 0.127 0.000 1.141 28 F HN 0.235 nan 8.300 nan 0.000 0.653 29 V N -0.512 119.595 119.914 0.321 0.000 2.685 29 V HA 0.283 4.403 4.120 0.000 0.000 0.244 29 V C 1.254 177.331 176.094 -0.027 0.000 1.054 29 V CA 1.267 63.654 62.300 0.146 0.000 1.076 29 V CB -0.320 31.558 31.823 0.091 0.000 0.725 29 V HN 0.360 nan 8.190 nan 0.000 0.467 30 G N -1.018 107.752 108.800 -0.051 0.000 2.582 30 G HA2 0.498 4.458 3.960 0.000 0.000 0.232 30 G HA3 0.498 4.458 3.960 0.000 0.000 0.232 30 G C 0.575 175.192 174.900 -0.472 0.000 1.458 30 G CA 0.260 45.240 45.100 -0.200 0.000 1.062 30 G HN 0.566 nan 8.290 nan 0.000 0.566 31 G N -1.278 107.307 108.800 -0.359 0.000 3.198 31 G HA2 0.374 4.334 3.960 0.000 0.000 0.203 31 G HA3 0.374 4.334 3.960 0.000 0.000 0.203 31 G C 0.572 175.445 174.900 -0.044 0.000 1.950 31 G CA 0.742 45.630 45.100 -0.354 0.000 0.798 31 G HN 1.092 nan 8.290 nan 0.000 0.720 32 T N -1.037 113.510 114.554 -0.013 0.000 3.121 32 T HA 0.325 4.675 4.350 0.000 0.000 0.256 32 T C 0.893 175.586 174.700 -0.012 0.000 0.942 32 T CA 1.021 63.124 62.100 0.006 0.000 1.158 32 T CB 0.362 69.230 68.868 0.000 0.000 0.963 32 T HN 1.464 nan 8.240 nan 0.000 0.660 33 S N 1.355 117.049 115.700 -0.009 0.000 3.402 33 S HA -0.283 4.188 4.470 0.000 0.000 0.329 33 S C 1.638 176.279 174.600 0.068 0.000 1.194 33 S CA 1.186 59.382 58.200 -0.006 0.000 0.951 33 S CB -1.197 61.934 63.200 -0.115 0.000 0.975 33 S HN 0.901 nan 8.310 nan 0.000 0.574 34 R N 1.199 121.723 120.500 0.039 0.000 2.096 34 R HA 0.039 4.379 4.340 0.000 0.000 0.240 34 R C 1.140 177.478 176.300 0.063 0.000 1.139 34 R CA 2.628 58.740 56.100 0.020 0.000 0.952 34 R CB -0.269 30.005 30.300 -0.043 0.000 0.854 34 R HN 0.712 nan 8.270 nan 0.000 0.436 35 N N -2.473 116.296 118.700 0.115 0.000 3.664 35 N HA 0.153 4.894 4.740 0.000 0.000 0.334 35 N C -1.564 174.079 175.510 0.221 0.000 1.536 35 N CA -0.568 52.560 53.050 0.130 0.000 0.649 35 N CB 0.428 38.960 38.487 0.076 0.000 3.017 35 N HN -0.144 nan 8.380 nan 0.000 0.574 36 Q N 0.454 120.345 119.800 0.152 0.000 2.310 36 Q HA 0.150 4.490 4.340 0.000 0.000 0.315 36 Q C -0.722 175.533 176.000 0.425 0.000 1.081 36 Q CA 0.887 56.764 55.803 0.124 0.000 0.981 36 Q CB -0.513 28.228 28.738 0.005 0.000 1.184 36 Q HN 0.488 nan 8.270 nan 0.000 0.389 37 F N -0.618 119.471 119.950 0.231 0.000 2.711 37 F HA 0.747 5.275 4.527 0.000 0.000 0.313 37 F C -1.791 174.134 175.800 0.209 0.000 1.141 37 F CA -1.332 56.830 58.000 0.269 0.000 0.941 37 F CB 1.224 40.291 39.000 0.111 0.000 1.349 37 F HN 0.275 nan 8.300 nan 0.000 0.464 38 L N 2.217 123.756 121.223 0.527 0.000 2.455 38 L HA 0.468 4.809 4.340 0.000 0.000 0.264 38 L C -1.487 175.606 176.870 0.372 0.000 0.968 38 L CA -0.833 54.234 54.840 0.379 0.000 0.827 38 L CB 2.450 44.722 42.059 0.355 0.000 1.317 38 L HN 0.662 nan 8.230 nan 0.000 0.407 39 N N 4.299 123.193 118.700 0.323 0.000 2.399 39 N HA 0.619 5.359 4.740 0.000 0.000 0.280 39 N C -1.157 174.476 175.510 0.204 0.000 1.008 39 N CA -0.296 52.898 53.050 0.238 0.000 0.894 39 N CB 2.660 41.278 38.487 0.219 0.000 1.273 39 N HN 0.438 nan 8.380 nan 0.000 0.486 40 I N 2.402 123.090 120.570 0.196 0.000 2.478 40 I HA 0.306 4.476 4.170 0.000 0.000 0.287 40 I C -2.410 173.826 176.117 0.199 0.000 1.042 40 I CA -2.143 59.277 61.300 0.200 0.000 1.067 40 I CB 2.533 40.679 38.000 0.243 0.000 1.233 40 I HN 0.068 nan 8.210 nan 0.000 0.431 41 P HA 0.020 nan 4.420 nan 0.000 0.261 41 P C -0.154 177.252 177.300 0.176 0.000 1.203 41 P CA 0.268 63.452 63.100 0.141 0.000 0.767 41 P CB 0.384 32.139 31.700 0.092 0.000 0.785 42 F N 5.075 125.029 119.950 0.008 0.000 2.343 42 F HA 0.377 4.904 4.527 0.001 0.000 0.286 42 F C 0.120 175.878 175.800 -0.070 0.000 1.057 42 F CA 0.553 58.532 58.000 -0.034 0.000 1.365 42 F CB 0.353 39.325 39.000 -0.048 0.000 1.114 42 F HN 0.143 nan 8.300 nan 0.000 0.545 43 L N -0.232 120.993 121.223 0.002 0.000 2.545 43 L HA 0.425 4.766 4.340 0.000 0.000 0.258 43 L C -0.929 175.928 176.870 -0.021 0.000 0.942 43 L CA -0.384 54.384 54.840 -0.121 0.000 0.855 43 L CB 1.982 43.956 42.059 -0.141 0.000 1.374 43 L HN -0.199 nan 8.230 nan 0.000 0.411 44 S N 2.386 118.055 115.700 -0.052 0.000 2.513 44 S HA 0.767 5.237 4.470 0.000 0.000 0.276 44 S C -0.528 174.042 174.600 -0.049 0.000 1.254 44 S CA -0.345 57.853 58.200 -0.002 0.000 1.053 44 S CB 0.941 64.133 63.200 -0.013 0.000 0.958 44 S HN 0.638 nan 8.310 nan 0.000 0.491 45 V N 2.039 121.967 119.914 0.025 0.000 3.001 45 V HA 0.592 4.712 4.120 0.000 0.000 0.314 45 V C 0.288 176.430 176.094 0.081 0.000 1.099 45 V CA -0.950 61.344 62.300 -0.009 0.000 0.989 45 V CB 1.829 33.659 31.823 0.013 0.000 1.040 45 V HN 0.746 nan 8.190 nan 0.000 0.434 46 K N 0.508 120.918 120.400 0.016 0.000 2.078 46 K HA 0.238 4.558 4.320 0.000 0.000 0.203 46 K C 0.086 176.774 176.600 0.146 0.000 1.043 46 K CA 0.947 57.328 56.287 0.156 0.000 0.960 46 K CB 0.123 32.639 32.500 0.028 0.000 0.761 46 K HN 0.838 nan 8.250 nan 0.000 0.448 47 E N 1.577 121.812 120.200 0.059 0.000 2.202 47 E HA 0.216 4.566 4.350 0.000 0.000 0.272 47 E C -2.577 174.040 176.600 0.028 0.000 0.951 47 E CA -2.568 53.857 56.400 0.041 0.000 0.813 47 E CB 1.233 30.940 29.700 0.012 0.000 1.151 47 E HN 0.000 nan 8.360 nan 0.000 0.398 48 P HA 0.023 nan 4.420 nan 0.000 0.275 48 P C -0.799 176.503 177.300 0.003 0.000 1.228 48 P CA -0.534 62.578 63.100 0.021 0.000 0.786 48 P CB 0.733 32.446 31.700 0.023 0.000 0.927 49 L N 3.097 124.317 121.223 -0.004 0.000 2.380 49 L HA 0.183 4.523 4.340 0.000 0.000 0.273 49 L C 0.212 177.080 176.870 -0.004 0.000 1.138 49 L CA 0.626 55.455 54.840 -0.018 0.000 0.832 49 L CB 0.047 42.086 42.059 -0.033 0.000 1.124 49 L HN 0.435 nan 8.230 nan 0.000 0.454 50 Q N 5.352 125.154 119.800 0.004 0.000 3.550 50 Q HA 0.352 4.692 4.340 0.000 0.000 0.206 50 Q C -1.235 174.794 176.000 0.049 0.000 0.891 50 Q CA -0.510 55.306 55.803 0.022 0.000 0.737 50 Q CB 0.274 29.022 28.738 0.018 0.000 1.417 50 Q HN 0.559 nan 8.270 nan 0.000 0.460 51 L N 1.374 122.640 121.223 0.072 0.000 2.483 51 L HA 0.251 4.591 4.340 0.000 0.000 0.277 51 L C -1.801 175.133 176.870 0.107 0.000 1.248 51 L CA -1.520 53.402 54.840 0.136 0.000 0.825 51 L CB -0.202 41.962 42.059 0.175 0.000 1.096 51 L HN 0.257 nan 8.230 nan 0.000 0.512 52 P HA 0.019 nan 4.420 nan 0.000 0.267 52 P C 0.106 177.425 177.300 0.032 0.000 1.201 52 P CA 0.075 63.207 63.100 0.052 0.000 0.775 52 P CB 0.482 32.181 31.700 -0.001 0.000 0.854 53 R N 1.557 122.066 120.500 0.015 0.000 2.148 53 R HA -0.268 4.073 4.340 0.000 0.000 0.230 53 R C 1.997 178.293 176.300 -0.006 0.000 1.120 53 R CA 2.115 58.217 56.100 0.004 0.000 0.902 53 R CB -0.978 29.321 30.300 -0.001 0.000 0.839 53 R HN 0.570 nan 8.270 nan 0.000 0.431 54 E N 1.822 122.011 120.200 -0.017 0.000 2.019 54 E HA -0.164 4.187 4.350 0.000 0.000 0.208 54 E C -0.196 176.377 176.600 -0.045 0.000 1.030 54 E CA 1.419 57.799 56.400 -0.033 0.000 0.856 54 E CB -0.248 29.428 29.700 -0.041 0.000 0.781 54 E HN -0.052 nan 8.360 nan 0.000 0.471 55 K N 1.561 121.929 120.400 -0.052 0.000 2.604 55 K HA -0.094 4.226 4.320 0.000 0.000 0.278 55 K C -0.070 176.490 176.600 -0.066 0.000 0.975 55 K CA 0.730 56.965 56.287 -0.087 0.000 1.066 55 K CB -0.137 32.359 32.500 -0.007 0.000 0.840 55 K HN 0.209 nan 8.250 nan 0.000 0.491 56 K N 2.205 122.516 120.400 -0.148 0.000 2.208 56 K HA 0.202 4.522 4.320 0.000 0.000 0.247 56 K C 1.165 177.708 176.600 -0.096 0.000 0.953 56 K CA -0.913 55.309 56.287 -0.109 0.000 0.837 56 K CB 1.272 33.691 32.500 -0.136 0.000 1.131 56 K HN 0.332 nan 8.250 nan 0.000 0.431 57 L N 2.104 123.320 121.223 -0.011 0.000 2.127 57 L HA -0.158 4.182 4.340 0.000 0.000 0.211 57 L C 1.675 178.602 176.870 0.095 0.000 1.089 57 L CA 2.111 57.007 54.840 0.094 0.000 0.757 57 L CB -0.651 41.441 42.059 0.055 0.000 0.899 57 L HN 0.742 nan 8.230 nan 0.000 0.434 58 T N -0.408 114.114 114.554 -0.054 0.000 2.946 58 T HA -0.143 4.207 4.350 0.000 0.000 0.271 58 T C 1.305 175.982 174.700 -0.038 0.000 1.104 58 T CA 1.373 63.444 62.100 -0.049 0.000 1.114 58 T CB -0.362 68.409 68.868 -0.162 0.000 0.867 58 T HN 0.471 nan 8.240 nan 0.000 0.513 59 D N -0.049 120.232 120.400 -0.198 0.000 2.234 59 D HA -0.001 4.639 4.640 0.000 0.000 0.205 59 D C 1.111 177.240 176.300 -0.285 0.000 0.962 59 D CA 1.011 54.798 54.000 -0.355 0.000 0.855 59 D CB 0.038 40.431 40.800 -0.678 0.000 0.951 59 D HN 0.528 nan 8.370 nan 0.000 0.500 60 Y N -1.596 118.787 120.300 0.138 0.000 2.444 60 Y HA 0.239 4.789 4.550 0.000 0.000 0.252 60 Y C 0.314 176.403 175.900 0.314 0.000 1.091 60 Y CA -0.523 57.688 58.100 0.185 0.000 1.276 60 Y CB 0.410 38.981 38.460 0.186 0.000 1.170 60 Y HN -0.221 nan 8.280 nan 0.000 0.517 61 F N 0.765 120.866 119.950 0.252 0.000 2.482 61 F HA 0.633 5.161 4.527 0.000 0.000 0.331 61 F C -0.418 175.565 175.800 0.305 0.000 1.115 61 F CA -1.287 56.873 58.000 0.267 0.000 0.955 61 F CB 1.549 40.729 39.000 0.301 0.000 1.136 61 F HN -0.359 nan 8.300 nan 0.000 0.452 62 T N 7.247 121.789 114.554 -0.021 0.000 2.879 62 T HA 0.647 4.997 4.350 0.000 0.000 0.290 62 T C -0.633 173.853 174.700 -0.356 0.000 0.993 62 T CA -0.459 61.606 62.100 -0.058 0.000 0.975 62 T CB 1.173 70.070 68.868 0.048 0.000 0.981 62 T HN 0.529 nan 8.240 nan 0.000 0.439 63 I N -0.086 120.192 120.570 -0.487 0.000 2.892 63 I HA 0.849 5.019 4.170 0.000 0.000 0.306 63 I C -1.428 174.491 176.117 -0.331 0.000 1.078 63 I CA -0.799 60.159 61.300 -0.569 0.000 1.032 63 I CB 2.597 40.083 38.000 -0.857 0.000 1.229 63 I HN 0.390 nan 8.210 nan 0.000 0.435 64 D N 4.204 124.438 120.400 -0.277 0.000 2.602 64 D HA 0.308 4.948 4.640 0.000 0.000 0.245 64 D C -1.339 174.917 176.300 -0.073 0.000 1.325 64 D CA -0.207 53.718 54.000 -0.125 0.000 0.952 64 D CB 2.678 43.419 40.800 -0.098 0.000 1.317 64 D HN 0.422 nan 8.370 nan 0.000 0.577 65 V N 4.337 124.250 119.914 -0.002 0.000 2.408 65 V HA 0.300 4.420 4.120 0.000 0.000 0.267 65 V C 0.337 176.384 176.094 -0.079 0.000 1.047 65 V CA -0.154 62.184 62.300 0.063 0.000 0.937 65 V CB 1.135 33.153 31.823 0.324 0.000 0.999 65 V HN 0.404 nan 8.190 nan 0.000 0.472 66 E N 6.419 126.521 120.200 -0.164 0.000 2.266 66 E HA 0.466 4.816 4.350 0.000 0.000 0.268 66 E C -2.708 173.622 176.600 -0.451 0.000 0.879 66 E CA -2.087 54.066 56.400 -0.413 0.000 0.762 66 E CB 2.803 32.397 29.700 -0.175 0.000 1.199 66 E HN 0.337 nan 8.360 nan 0.000 0.422 67 P HA 0.162 nan 4.420 nan 0.000 0.275 67 P C -0.478 176.703 177.300 -0.198 0.000 1.228 67 P CA -0.070 62.821 63.100 -0.348 0.000 0.786 67 P CB 1.116 32.638 31.700 -0.298 0.000 0.927 68 A N 1.673 124.419 122.820 -0.122 0.000 2.585 68 A HA 0.624 4.944 4.320 0.000 0.000 0.266 68 A C 0.673 178.186 177.584 -0.119 0.000 1.178 68 A CA 0.458 52.429 52.037 -0.110 0.000 0.966 68 A CB 0.062 19.015 19.000 -0.078 0.000 1.170 68 A HN 0.716 nan 8.150 nan 0.000 0.558 69 G N -1.842 106.873 108.800 -0.143 0.000 2.341 69 G HA2 0.337 4.297 3.960 0.000 0.000 0.299 69 G HA3 0.337 4.297 3.960 0.000 0.000 0.299 69 G C -0.293 174.465 174.900 -0.237 0.000 1.274 69 G CA -0.399 44.569 45.100 -0.219 0.000 0.853 69 G HN 0.067 nan 8.290 nan 0.000 0.493 70 H N -0.129 118.946 119.070 0.009 0.000 2.555 70 H HA 0.117 4.673 4.556 0.000 0.000 0.269 70 H C 1.944 177.282 175.328 0.017 0.000 0.988 70 H CA 1.663 57.720 56.048 0.014 0.000 1.178 70 H CB 0.485 30.250 29.762 0.005 0.000 1.373 70 H HN 0.468 nan 8.280 nan 0.000 0.588 71 S N -1.160 114.588 115.700 0.081 0.000 2.546 71 S HA 0.165 4.635 4.470 0.000 0.000 0.282 71 S C 0.358 174.980 174.600 0.037 0.000 1.074 71 S CA -0.404 57.829 58.200 0.056 0.000 1.254 71 S CB 0.466 63.694 63.200 0.046 0.000 1.103 71 S HN -0.028 nan 8.310 nan 0.000 0.589 72 L N 2.347 123.584 121.223 0.025 0.000 2.343 72 L HA 0.785 5.125 4.340 0.000 0.000 0.275 72 L C -0.722 176.160 176.870 0.020 0.000 1.056 72 L CA -0.891 53.962 54.840 0.022 0.000 0.804 72 L CB 1.779 43.846 42.059 0.013 0.000 1.203 72 L HN 0.034 nan 8.230 nan 0.000 0.440 73 V N 1.326 121.261 119.914 0.035 0.000 2.962 73 V HA 0.517 4.637 4.120 0.000 0.000 0.313 73 V C -0.711 175.385 176.094 0.004 0.000 1.099 73 V CA -0.843 61.471 62.300 0.024 0.000 0.971 73 V CB 2.364 34.253 31.823 0.110 0.000 1.028 73 V HN 0.713 nan 8.190 nan 0.000 0.430 74 N N 2.010 120.676 118.700 -0.057 0.000 2.292 74 N HA 0.661 5.402 4.740 0.000 0.000 0.303 74 N C -1.204 174.173 175.510 -0.222 0.000 1.140 74 N CA -0.457 52.510 53.050 -0.139 0.000 0.788 74 N CB 2.563 40.851 38.487 -0.331 0.000 1.361 74 N HN 0.509 nan 8.380 nan 0.000 0.489 75 I N 1.999 122.396 120.570 -0.287 0.000 2.362 75 I HA 0.297 4.468 4.170 0.000 0.000 0.289 75 I C -0.753 174.868 176.117 -0.826 0.000 0.994 75 I CA -0.691 60.353 61.300 -0.427 0.000 1.158 75 I CB 0.699 38.497 38.000 -0.337 0.000 1.315 75 I HN 0.290 nan 8.210 nan 0.000 0.451 76 Y N 5.649 125.612 120.300 -0.561 0.000 2.334 76 Y HA 0.517 5.068 4.550 0.000 0.000 0.328 76 Y C -0.345 175.157 175.900 -0.664 0.000 1.130 76 Y CA -0.230 57.594 58.100 -0.459 0.000 1.163 76 Y CB 1.079 39.278 38.460 -0.435 0.000 1.207 76 Y HN 0.291 nan 8.280 nan 0.000 0.471 77 F N 0.859 120.992 119.950 0.305 0.000 2.563 77 F HA 0.485 5.013 4.527 0.000 0.000 0.316 77 F C -0.384 175.575 175.800 0.265 0.000 1.076 77 F CA -1.146 56.934 58.000 0.134 0.000 0.921 77 F CB 2.057 41.159 39.000 0.170 0.000 1.209 77 F HN 0.283 nan 8.300 nan 0.000 0.462 78 Q N 3.279 123.242 119.800 0.272 0.000 2.337 78 Q HA 0.590 4.930 4.340 0.000 0.000 0.264 78 Q C -1.737 174.346 176.000 0.139 0.000 1.007 78 Q CA -0.232 55.641 55.803 0.117 0.000 0.727 78 Q CB 1.195 30.014 28.738 0.135 0.000 1.256 78 Q HN 0.691 nan 8.270 nan 0.000 0.467 79 I N 2.613 123.243 120.570 0.099 0.000 2.354 79 I HA 0.310 4.480 4.170 0.000 0.000 0.292 79 I C 0.112 176.280 176.117 0.086 0.000 0.989 79 I CA -0.829 60.602 61.300 0.219 0.000 1.188 79 I CB 1.428 39.567 38.000 0.231 0.000 1.342 79 I HN 0.505 nan 8.210 nan 0.000 0.457 80 D N 4.485 124.995 120.400 0.183 0.000 2.372 80 D HA 0.000 4.641 4.640 0.000 0.000 0.243 80 D C 0.503 176.866 176.300 0.105 0.000 1.121 80 D CA 0.122 54.221 54.000 0.165 0.000 0.898 80 D CB 1.490 42.491 40.800 0.334 0.000 1.202 80 D HN 0.545 nan 8.370 nan 0.000 0.428 81 D N 1.085 121.532 120.400 0.078 0.000 2.133 81 D HA -0.231 4.409 4.640 0.000 0.000 0.192 81 D C 1.554 177.858 176.300 0.006 0.000 1.001 81 D CA 1.126 55.147 54.000 0.035 0.000 0.844 81 D CB -0.175 40.654 40.800 0.050 0.000 0.944 81 D HN 0.414 nan 8.370 nan 0.000 0.447 82 F N 0.547 120.440 119.950 -0.095 0.000 2.065 82 F HA -0.198 4.329 4.527 0.000 0.000 0.298 82 F C 2.031 177.657 175.800 -0.290 0.000 1.112 82 F CA 1.103 58.967 58.000 -0.226 0.000 1.212 82 F CB -0.388 38.368 39.000 -0.406 0.000 0.975 82 F HN -0.029 nan 8.300 nan 0.000 0.476 83 L N -0.040 121.058 121.223 -0.209 0.000 2.093 83 L HA -0.095 4.245 4.340 0.000 0.000 0.208 83 L C 2.238 178.991 176.870 -0.195 0.000 1.085 83 L CA 1.446 56.144 54.840 -0.237 0.000 0.755 83 L CB -0.923 41.099 42.059 -0.062 0.000 0.904 83 L HN 0.388 nan 8.230 nan 0.000 0.435 84 L N -1.423 119.731 121.223 -0.115 0.000 2.017 84 L HA -0.235 4.105 4.340 0.000 0.000 0.208 84 L C 2.339 179.121 176.870 -0.147 0.000 1.073 84 L CA 1.592 56.377 54.840 -0.093 0.000 0.745 84 L CB -0.206 41.819 42.059 -0.057 0.000 0.894 84 L HN 0.265 nan 8.230 nan 0.000 0.432 85 L N -0.786 120.318 121.223 -0.200 0.000 2.017 85 L HA -0.205 4.135 4.340 0.000 0.000 0.208 85 L C 2.512 179.215 176.870 -0.278 0.000 1.073 85 L CA 1.789 56.494 54.840 -0.225 0.000 0.745 85 L CB -1.081 40.827 42.059 -0.252 0.000 0.894 85 L HN 0.293 nan 8.230 nan 0.000 0.432 86 T N 0.602 114.910 114.554 -0.411 0.000 2.580 86 T HA -0.219 4.132 4.350 0.000 0.000 0.265 86 T C 1.957 176.520 174.700 -0.228 0.000 1.063 86 T CA 1.613 63.482 62.100 -0.384 0.000 1.170 86 T CB -0.475 68.103 68.868 -0.483 0.000 0.863 86 T HN 0.171 nan 8.240 nan 0.000 0.418 87 L N 1.196 122.304 121.223 -0.191 0.000 2.043 87 L HA -0.171 4.169 4.340 0.000 0.000 0.212 87 L C 2.628 179.427 176.870 -0.119 0.000 1.075 87 L CA 1.177 55.942 54.840 -0.126 0.000 0.752 87 L CB -0.743 41.264 42.059 -0.087 0.000 0.891 87 L HN 0.241 nan 8.230 nan 0.000 0.432 88 N N -0.216 118.410 118.700 -0.124 0.000 2.289 88 N HA -0.146 4.594 4.740 0.000 0.000 0.184 88 N C 2.068 177.507 175.510 -0.119 0.000 1.016 88 N CA 1.697 54.679 53.050 -0.112 0.000 0.872 88 N CB -0.143 38.283 38.487 -0.102 0.000 0.973 88 N HN 0.446 nan 8.380 nan 0.000 0.433 89 S N -0.227 115.395 115.700 -0.130 0.000 2.470 89 S HA 0.109 4.579 4.470 0.000 0.000 0.225 89 S C 1.980 176.513 174.600 -0.112 0.000 1.006 89 S CA 0.155 58.283 58.200 -0.120 0.000 0.934 89 S CB -0.216 62.910 63.200 -0.123 0.000 0.778 89 S HN 0.185 nan 8.310 nan 0.000 0.517 90 L N 1.341 122.498 121.223 -0.111 0.000 2.249 90 L HA 0.202 4.542 4.340 0.000 0.000 0.207 90 L C 1.596 178.396 176.870 -0.117 0.000 1.090 90 L CA 0.120 54.904 54.840 -0.094 0.000 0.802 90 L CB -0.562 41.452 42.059 -0.076 0.000 0.947 90 L HN 0.263 nan 8.230 nan 0.000 0.453 91 S N -0.170 115.454 115.700 -0.128 0.000 2.573 91 S HA -0.033 4.438 4.470 0.000 0.000 0.297 91 S C 1.245 175.705 174.600 -0.233 0.000 1.280 91 S CA -0.388 57.722 58.200 -0.150 0.000 1.061 91 S CB 1.051 64.181 63.200 -0.117 0.000 0.812 91 S HN 0.051 nan 8.310 nan 0.000 0.500 92 V N 5.364 125.089 119.914 -0.315 0.000 2.407 92 V HA 0.017 4.137 4.120 0.000 0.000 0.245 92 V C 0.837 176.727 176.094 -0.340 0.000 1.041 92 V CA 1.038 63.005 62.300 -0.555 0.000 1.040 92 V CB -0.663 30.612 31.823 -0.914 0.000 0.671 92 V HN 0.878 nan 8.190 nan 0.000 0.455 93 Y N 1.474 121.591 120.300 -0.305 0.000 2.309 93 Y HA 0.379 4.929 4.550 0.000 0.000 0.327 93 Y C 0.622 176.412 175.900 -0.183 0.000 1.172 93 Y CA -1.237 56.733 58.100 -0.216 0.000 1.280 93 Y CB 0.546 38.898 38.460 -0.181 0.000 1.234 93 Y HN 0.006 nan 8.280 nan 0.000 0.512 94 K N 5.553 125.572 120.400 -0.634 0.000 2.405 94 K HA -0.067 4.254 4.320 0.000 0.000 0.276 94 K C -0.626 175.865 176.600 -0.182 0.000 1.099 94 K CA 0.448 56.498 56.287 -0.395 0.000 1.120 94 K CB -0.443 31.786 32.500 -0.452 0.000 0.877 94 K HN 0.633 nan 8.250 nan 0.000 0.472 95 D N 6.233 126.565 120.400 -0.113 0.000 3.939 95 D HA -0.189 4.452 4.640 0.000 0.000 0.187 95 D C -1.692 174.603 176.300 -0.009 0.000 1.256 95 D CA 0.379 54.340 54.000 -0.064 0.000 0.750 95 D CB -0.034 40.721 40.800 -0.074 0.000 0.973 95 D HN 0.541 nan 8.370 nan 0.000 0.481 96 P HA 0.040 nan 4.420 nan 0.000 0.239 96 P C 1.008 178.286 177.300 -0.036 0.000 1.188 96 P CA -0.015 63.111 63.100 0.043 0.000 0.794 96 P CB 0.712 32.447 31.700 0.058 0.000 0.937 97 I N 1.303 121.839 120.570 -0.057 0.000 2.529 97 I HA 0.137 4.307 4.170 0.000 0.000 0.284 97 I C 1.121 177.223 176.117 -0.025 0.000 1.082 97 I CA -0.110 61.157 61.300 -0.056 0.000 1.406 97 I CB 0.428 38.390 38.000 -0.063 0.000 1.405 97 I HN -0.141 nan 8.210 nan 0.000 0.548 98 R N 4.225 124.723 120.500 -0.002 0.000 2.950 98 R HA 0.332 4.672 4.340 0.000 0.000 0.253 98 R C 0.603 176.895 176.300 -0.014 0.000 1.168 98 R CA -0.947 55.156 56.100 0.005 0.000 1.014 98 R CB 0.788 31.111 30.300 0.037 0.000 1.228 98 R HN 0.451 nan 8.270 nan 0.000 0.487 99 K N -0.125 120.224 120.400 -0.084 0.000 2.103 99 K HA -0.014 4.307 4.320 0.000 0.000 0.204 99 K C -0.093 176.209 176.600 -0.496 0.000 1.052 99 K CA 1.540 57.646 56.287 -0.302 0.000 0.945 99 K CB 0.219 32.452 32.500 -0.445 0.000 0.722 99 K HN 0.333 nan 8.250 nan 0.000 0.443 103 L N 0.557 121.865 121.223 0.143 0.000 2.388 103 L HA 0.804 5.145 4.340 0.000 0.000 0.264 103 L C -0.913 176.045 176.870 0.146 0.000 0.998 103 L CA -1.342 53.520 54.840 0.036 0.000 0.817 103 L CB 2.270 44.435 42.059 0.177 0.000 1.338 103 L HN 0.775 nan 8.230 nan 0.000 0.414 104 R N 2.417 122.986 120.500 0.116 0.000 2.357 104 R HA 0.683 5.023 4.340 0.000 0.000 0.296 104 R C -0.837 175.519 176.300 0.093 0.000 1.052 104 R CA -0.585 55.591 56.100 0.127 0.000 0.988 104 R CB 0.982 31.357 30.300 0.125 0.000 1.025 104 R HN 0.607 nan 8.270 nan 0.000 0.469 105 L N 2.532 123.806 121.223 0.086 0.000 2.375 105 L HA 0.301 4.641 4.340 0.000 0.000 0.268 105 L C 0.293 177.203 176.870 0.068 0.000 1.058 105 L CA -1.058 53.836 54.840 0.090 0.000 0.803 105 L CB 1.202 43.324 42.059 0.104 0.000 1.212 105 L HN 0.727 nan 8.230 nan 0.000 0.451 106 N N 0.652 119.390 118.700 0.064 0.000 2.447 106 N HA 0.189 4.930 4.740 0.000 0.000 0.271 106 N C 0.379 175.908 175.510 0.031 0.000 1.226 106 N CA -0.724 52.353 53.050 0.045 0.000 0.980 106 N CB 0.578 39.090 38.487 0.042 0.000 1.206 106 N HN 0.290 nan 8.380 nan 0.000 0.558 107 K N 0.258 120.668 120.400 0.017 0.000 2.059 107 K HA -0.217 4.103 4.320 0.000 0.000 0.212 107 K C 1.336 177.917 176.600 -0.031 0.000 1.050 107 K CA 1.887 58.172 56.287 -0.003 0.000 0.927 107 K CB -0.443 32.054 32.500 -0.004 0.000 0.714 107 K HN 0.610 nan 8.250 nan 0.000 0.447 108 E N 1.133 121.320 120.200 -0.021 0.000 2.038 108 E HA -0.175 4.175 4.350 0.000 0.000 0.195 108 E C 2.231 178.793 176.600 -0.062 0.000 1.000 108 E CA 1.402 57.775 56.400 -0.045 0.000 0.803 108 E CB -0.291 29.416 29.700 0.012 0.000 0.750 108 E HN 0.389 nan 8.360 nan 0.000 0.448 109 Q N 0.058 119.881 119.800 0.038 0.000 2.119 109 Q HA -0.049 4.291 4.340 0.000 0.000 0.201 109 Q C 2.287 178.330 176.000 0.072 0.000 0.972 109 Q CA 1.388 57.263 55.803 0.120 0.000 0.847 109 Q CB -0.056 28.767 28.738 0.142 0.000 0.903 109 Q HN 0.119 nan 8.270 nan 0.000 0.433 110 S N 0.980 116.694 115.700 0.024 0.000 2.382 110 S HA -0.159 4.311 4.470 0.000 0.000 0.228 110 S C 1.746 176.313 174.600 -0.056 0.000 1.027 110 S CA 1.047 59.261 58.200 0.024 0.000 0.991 110 S CB -0.131 63.089 63.200 0.033 0.000 0.823 110 S HN 0.266 nan 8.310 nan 0.000 0.469 111 K N 0.319 120.618 120.400 -0.169 0.000 2.152 111 K HA -0.163 4.157 4.320 0.000 0.000 0.206 111 K C 1.884 178.299 176.600 -0.308 0.000 1.048 111 K CA 1.214 57.351 56.287 -0.251 0.000 0.933 111 K CB -0.092 32.216 32.500 -0.319 0.000 0.721 111 K HN 0.448 nan 8.250 nan 0.000 0.447 112 H N -0.546 118.433 119.070 -0.152 0.000 2.363 112 H HA -0.018 4.538 4.556 0.000 0.000 0.301 112 H C 2.031 177.088 175.328 -0.453 0.000 1.074 112 H CA 1.303 57.203 56.048 -0.247 0.000 1.354 112 H CB -0.252 29.392 29.762 -0.197 0.000 1.397 112 H HN 0.293 nan 8.280 nan 0.000 0.516 113 A N 1.397 124.064 122.820 -0.255 0.000 1.877 113 A HA -0.112 4.208 4.320 0.000 0.000 0.216 113 A C 2.665 179.947 177.584 -0.503 0.000 1.186 113 A CA 1.267 53.032 52.037 -0.454 0.000 0.620 113 A CB -0.858 18.196 19.000 0.090 0.000 0.822 113 A HN 0.272 nan 8.150 nan 0.000 0.443 114 I N 0.234 120.622 120.570 -0.302 0.000 2.208 114 I HA -0.272 3.899 4.170 0.000 0.000 0.245 114 I C 1.575 177.398 176.117 -0.490 0.000 1.097 114 I CA 1.290 62.326 61.300 -0.441 0.000 1.363 114 I CB -0.500 37.410 38.000 -0.151 0.000 1.051 114 I HN 0.294 nan 8.210 nan 0.000 0.413 115 N N 0.945 119.434 118.700 -0.351 0.000 2.573 115 N HA -0.039 4.702 4.740 0.000 0.000 0.187 115 N C 1.142 176.473 175.510 -0.298 0.000 1.107 115 N CA 1.019 53.906 53.050 -0.270 0.000 0.918 115 N CB 0.002 38.381 38.487 -0.181 0.000 0.966 115 N HN 0.342 nan 8.380 nan 0.000 0.448 116 A N -0.374 122.178 122.820 -0.446 0.000 2.503 116 A HA 0.618 4.939 4.320 0.000 0.000 0.263 116 A C 0.952 178.322 177.584 -0.356 0.000 1.258 116 A CA 0.329 52.151 52.037 -0.358 0.000 0.936 116 A CB 0.013 18.733 19.000 -0.468 0.000 1.070 116 A HN 0.106 nan 8.150 nan 0.000 0.522 117 A N -1.294 121.181 122.820 -0.576 0.000 2.783 117 A HA -0.162 4.158 4.320 0.000 0.000 0.292 117 A C 0.709 177.996 177.584 -0.495 0.000 1.495 117 A CA 1.035 52.673 52.037 -0.666 0.000 0.787 117 A CB -2.793 16.062 19.000 -0.242 0.000 1.017 117 A HN 1.579 nan 8.150 nan 0.000 0.516 118 F N -3.707 116.232 119.950 -0.018 0.000 3.048 118 F HA -0.211 4.317 4.527 0.001 0.000 0.287 118 F C 0.444 176.411 175.800 0.279 0.000 0.796 118 F CA 0.875 58.953 58.000 0.130 0.000 1.111 118 F CB -2.462 36.587 39.000 0.082 0.000 1.320 118 F HN 0.684 nan 8.300 nan 0.000 0.430 119 N N 1.197 120.122 118.700 0.375 0.000 2.439 119 N HA 0.424 5.165 4.740 0.000 0.000 0.243 119 N C -0.528 175.252 175.510 0.449 0.000 1.088 119 N CA -0.056 53.206 53.050 0.354 0.000 0.940 119 N CB 0.702 39.325 38.487 0.227 0.000 1.180 119 N HN 0.065 nan 8.380 nan 0.000 0.505 120 V N 5.548 125.634 119.914 0.288 0.000 2.455 120 V HA 0.074 4.194 4.120 0.000 0.000 0.273 120 V C 1.029 177.232 176.094 0.183 0.000 1.045 120 V CA -0.198 62.168 62.300 0.110 0.000 0.976 120 V CB 0.197 32.038 31.823 0.030 0.000 0.993 120 V HN 0.611 nan 8.190 nan 0.000 0.475 121 F N 4.228 124.199 119.950 0.035 0.000 2.164 121 F HA 0.184 4.712 4.527 0.001 0.000 0.287 121 F C 1.250 177.067 175.800 0.029 0.000 1.086 121 F CA 0.933 58.962 58.000 0.047 0.000 1.249 121 F CB 0.375 39.405 39.000 0.050 0.000 1.059 121 F HN 0.564 nan 8.300 nan 0.000 0.490 122 S N -0.928 114.713 115.700 -0.098 0.000 2.607 122 S HA 0.634 5.104 4.470 0.000 0.000 0.273 122 S C -1.550 173.067 174.600 0.029 0.000 1.148 122 S CA -0.371 57.690 58.200 -0.232 0.000 0.833 122 S CB 2.081 65.091 63.200 -0.317 0.000 1.130 122 S HN 0.518 nan 8.310 nan 0.000 0.470 123 Y N -1.202 119.053 120.300 -0.076 0.000 2.521 123 Y HA 0.838 5.388 4.550 0.000 0.000 0.332 123 Y C -0.862 175.049 175.900 0.020 0.000 1.121 123 Y CA -1.137 56.953 58.100 -0.017 0.000 1.037 123 Y CB 1.038 39.498 38.460 0.000 0.000 1.330 123 Y HN 1.153 nan 8.280 nan 0.000 0.452 124 R N 2.666 123.273 120.500 0.179 0.000 2.795 124 R HA 0.821 5.161 4.340 0.000 0.000 0.268 124 R C -2.204 174.136 176.300 0.066 0.000 1.041 124 R CA -1.194 54.957 56.100 0.086 0.000 0.927 124 R CB 1.984 32.285 30.300 0.002 0.000 1.235 124 R HN 0.833 nan 8.270 nan 0.000 0.463 125 L N 1.491 122.706 121.223 -0.012 0.000 2.342 125 L HA 0.566 4.906 4.340 0.000 0.000 0.276 125 L C -0.102 176.750 176.870 -0.030 0.000 0.997 125 L CA -0.689 54.109 54.840 -0.071 0.000 0.838 125 L CB 1.863 43.808 42.059 -0.190 0.000 1.224 125 L HN 0.512 nan 8.230 nan 0.000 0.416 126 R N 2.146 122.644 120.500 -0.003 0.000 2.540 126 R HA 0.382 4.722 4.340 0.000 0.000 0.287 126 R C -0.551 175.760 176.300 0.018 0.000 0.980 126 R CA -0.842 55.263 56.100 0.008 0.000 0.966 126 R CB 1.439 31.748 30.300 0.015 0.000 1.106 126 R HN 0.508 nan 8.270 nan 0.000 0.480 127 N N 3.320 122.030 118.700 0.017 0.000 2.444 127 N HA 0.209 4.949 4.740 0.000 0.000 0.271 127 N C -0.619 174.909 175.510 0.031 0.000 1.069 127 N CA 0.026 53.092 53.050 0.026 0.000 0.965 127 N CB 1.103 39.603 38.487 0.021 0.000 1.092 127 N HN 0.325 nan 8.380 nan 0.000 0.476 128 I N 1.475 122.071 120.570 0.042 0.000 2.389 128 I HA 0.291 4.461 4.170 0.000 0.000 0.288 128 I C 1.320 177.462 176.117 0.043 0.000 0.999 128 I CA -0.703 60.622 61.300 0.041 0.000 1.129 128 I CB 0.795 38.825 38.000 0.050 0.000 1.288 128 I HN 0.365 nan 8.210 nan 0.000 0.444 129 G N 5.024 113.843 108.800 0.031 0.000 2.683 129 G HA2 0.348 4.308 3.960 0.000 0.000 0.260 129 G HA3 0.348 4.308 3.960 0.000 0.000 0.260 129 G C -0.214 174.700 174.900 0.024 0.000 1.238 129 G CA -0.243 44.873 45.100 0.026 0.000 0.934 129 G HN 0.370 nan 8.290 nan 0.000 0.534 130 V N -0.427 119.492 119.914 0.008 0.000 2.837 130 V HA 0.660 4.781 4.120 0.000 0.000 0.310 130 V C 1.235 177.321 176.094 -0.014 0.000 1.059 130 V CA 0.265 62.560 62.300 -0.007 0.000 1.004 130 V CB 1.580 33.378 31.823 -0.042 0.000 1.045 130 V HN 0.993 nan 8.190 nan 0.000 0.465 131 G N 3.240 112.031 108.800 -0.017 0.000 2.580 131 G HA2 0.367 4.327 3.960 0.000 0.000 0.278 131 G HA3 0.367 4.327 3.960 0.000 0.000 0.278 131 G C -1.312 173.572 174.900 -0.027 0.000 1.212 131 G CA -0.484 44.607 45.100 -0.015 0.000 0.939 131 G HN 0.613 nan 8.290 nan 0.000 0.513 132 P HA -0.094 nan 4.420 nan 0.000 0.218 132 P C 1.150 178.430 177.300 -0.033 0.000 1.146 132 P CA 1.164 64.250 63.100 -0.024 0.000 0.813 132 P CB 0.183 31.873 31.700 -0.016 0.000 0.778 133 L N -2.050 119.153 121.223 -0.034 0.000 2.728 133 L HA 0.301 4.641 4.340 0.000 0.000 0.238 133 L C 2.520 179.353 176.870 -0.063 0.000 1.143 133 L CA 0.178 54.993 54.840 -0.042 0.000 0.937 133 L CB -0.681 41.361 42.059 -0.029 0.000 1.225 133 L HN -0.059 nan 8.230 nan 0.000 0.507 134 G N 2.695 111.451 108.800 -0.073 0.000 2.631 134 G HA2 -0.244 3.716 3.960 0.000 0.000 0.219 134 G HA3 -0.244 3.716 3.960 0.000 0.000 0.219 134 G C -0.269 174.523 174.900 -0.181 0.000 1.214 134 G CA 1.248 46.279 45.100 -0.115 0.000 0.785 134 G HN 0.289 nan 8.290 nan 0.000 0.596 135 P HA -0.098 nan 4.420 nan 0.000 0.217 135 P C 1.225 178.428 177.300 -0.161 0.000 1.150 135 P CA 1.639 64.607 63.100 -0.220 0.000 0.832 135 P CB -0.051 31.547 31.700 -0.169 0.000 0.787 136 D N 0.034 120.369 120.400 -0.108 0.000 2.144 136 D HA -0.095 4.545 4.640 0.000 0.000 0.200 136 D C 2.095 178.355 176.300 -0.066 0.000 0.978 136 D CA 0.731 54.687 54.000 -0.074 0.000 0.833 136 D CB -0.244 40.525 40.800 -0.052 0.000 0.961 136 D HN 0.135 nan 8.370 nan 0.000 0.470 137 I N 1.197 121.723 120.570 -0.073 0.000 2.179 137 I HA -0.277 3.893 4.170 0.000 0.000 0.242 137 I C 2.669 178.760 176.117 -0.043 0.000 1.088 137 I CA 1.190 62.461 61.300 -0.050 0.000 1.357 137 I CB -0.249 37.726 38.000 -0.043 0.000 1.051 137 I HN 0.048 nan 8.210 nan 0.000 0.409 138 R N 0.889 121.330 120.500 -0.097 0.000 2.148 138 R HA -0.062 4.279 4.340 0.000 0.000 0.223 138 R C 2.162 178.458 176.300 -0.007 0.000 1.088 138 R CA 1.539 57.607 56.100 -0.054 0.000 0.985 138 R CB -0.725 29.423 30.300 -0.254 0.000 0.880 138 R HN 0.385 nan 8.270 nan 0.000 0.451 139 S N 0.991 116.661 115.700 -0.050 0.000 2.478 139 S HA -0.052 4.418 4.470 0.000 0.000 0.222 139 S C 1.661 176.258 174.600 -0.004 0.000 1.008 139 S CA 0.242 58.431 58.200 -0.019 0.000 0.928 139 S CB 0.115 63.289 63.200 -0.043 0.000 0.781 139 S HN 0.382 nan 8.310 nan 0.000 0.518 140 S N 1.732 117.425 115.700 -0.010 0.000 2.930 140 S HA 0.458 4.928 4.470 0.000 0.000 0.257 140 S C 0.926 175.532 174.600 0.010 0.000 1.208 140 S CA -0.335 57.864 58.200 -0.003 0.000 1.233 140 S CB -0.969 62.225 63.200 -0.009 0.000 0.900 140 S HN 0.593 nan 8.310 nan 0.000 0.472 141 G N 2.713 111.526 108.800 0.021 0.000 2.661 141 G HA2 0.377 4.337 3.960 0.000 0.000 0.272 141 G HA3 0.377 4.337 3.960 0.000 0.000 0.272 141 G C -1.408 173.504 174.900 0.021 0.000 1.296 141 G CA -0.921 44.197 45.100 0.029 0.000 0.998 141 G HN 0.535 nan 8.290 nan 0.000 0.553 142 P HA 0.000 nan 4.420 nan 0.000 0.216 142 P CA 0.000 63.110 63.100 0.016 0.000 0.800 142 P CB 0.000 31.710 31.700 0.017 0.000 0.726