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 1udr_1_B DATA FIRST_RESID 5 DATA SEQUENCE ELKFLVVDDF STMRRIVRNL LKELGFNNVE EAEDGVDALN KLQAGGYGFV DATA SEQUENCE ISDWNMPNMD GLELLKTIRA DGAMSALPVL MVTAEADAEN IKALAQAGAS DATA SEQUENCE GYVVKPFTAA TLEEKLNKIF EKLGM 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.686 176.600 0.143 0.000 1.382 5 E CA 0.000 56.477 56.400 0.128 0.000 0.976 5 E CB 0.000 29.816 29.700 0.194 0.000 0.812 6 L N 1.990 123.316 121.223 0.171 0.000 2.640 6 L HA 0.121 4.461 4.340 0.001 0.000 0.280 6 L C -0.026 176.905 176.870 0.101 0.000 1.229 6 L CA 1.158 56.032 54.840 0.057 0.000 0.919 6 L CB 0.015 42.045 42.059 -0.049 0.000 1.168 6 L HN 0.452 nan 8.230 nan 0.000 0.496 7 K N 5.008 125.411 120.400 0.005 0.000 2.276 7 K HA 0.237 4.558 4.320 0.001 0.000 0.285 7 K C -1.043 175.625 176.600 0.113 0.000 1.062 7 K CA -0.398 55.927 56.287 0.065 0.000 0.918 7 K CB 0.290 32.707 32.500 -0.138 0.000 1.055 7 K HN 0.400 nan 8.250 nan 0.000 0.477 8 F N 3.572 123.636 119.950 0.191 0.000 2.425 8 F HA 0.377 4.904 4.527 0.001 0.000 0.331 8 F C -0.038 175.950 175.800 0.313 0.000 1.085 8 F CA -0.987 57.157 58.000 0.240 0.000 1.028 8 F CB 1.094 40.152 39.000 0.098 0.000 1.177 8 F HN 0.306 nan 8.300 nan 0.000 0.487 9 L N 3.303 124.769 121.223 0.405 0.000 2.343 9 L HA 0.641 4.982 4.340 0.001 0.000 0.278 9 L C -1.289 175.689 176.870 0.179 0.000 0.996 9 L CA -0.538 54.414 54.840 0.186 0.000 0.831 9 L CB 1.384 43.313 42.059 -0.216 0.000 1.232 9 L HN 0.330 nan 8.230 nan 0.000 0.413 10 V N 6.020 126.030 119.914 0.160 0.000 2.370 10 V HA 0.524 4.645 4.120 0.001 0.000 0.279 10 V C -0.369 175.779 176.094 0.090 0.000 1.029 10 V CA -0.561 61.822 62.300 0.138 0.000 0.870 10 V CB 1.624 33.520 31.823 0.122 0.000 0.984 10 V HN 0.515 nan 8.190 nan 0.000 0.451 11 V N 4.056 124.024 119.914 0.089 0.000 2.409 11 V HA 0.735 4.856 4.120 0.001 0.000 0.291 11 V C -0.692 175.455 176.094 0.088 0.000 1.020 11 V CA -0.377 61.962 62.300 0.066 0.000 0.848 11 V CB 1.717 33.563 31.823 0.039 0.000 0.990 11 V HN 0.934 nan 8.190 nan 0.000 0.430 12 D N 2.380 122.830 120.400 0.084 0.000 2.747 12 D HA 0.106 4.746 4.640 0.001 0.000 0.218 12 D C 0.199 176.565 176.300 0.109 0.000 1.230 12 D CA -0.288 53.779 54.000 0.112 0.000 0.774 12 D CB 2.103 42.987 40.800 0.141 0.000 1.667 12 D HN 0.642 nan 8.370 nan 0.000 0.499 13 D N 1.548 122.022 120.400 0.123 0.000 2.312 13 D HA -0.110 4.531 4.640 0.001 0.000 0.211 13 D C 0.750 177.167 176.300 0.195 0.000 0.964 13 D CA 0.049 54.121 54.000 0.120 0.000 0.877 13 D CB -0.005 40.849 40.800 0.090 0.000 0.924 13 D HN 0.147 nan 8.370 nan 0.000 0.515 14 F N 3.151 123.117 119.950 0.028 0.000 2.405 14 F HA 0.207 4.735 4.527 0.001 0.000 0.358 14 F C 1.589 177.401 175.800 0.021 0.000 1.151 14 F CA -1.651 56.362 58.000 0.022 0.000 1.161 14 F CB 0.746 39.760 39.000 0.023 0.000 1.245 14 F HN -0.122 nan 8.300 nan 0.000 0.545 15 S N 1.963 117.615 115.700 -0.079 0.000 2.383 15 S HA -0.217 4.253 4.470 0.001 0.000 0.229 15 S C 1.818 176.206 174.600 -0.354 0.000 1.030 15 S CA 1.849 59.948 58.200 -0.167 0.000 1.002 15 S CB -0.819 62.327 63.200 -0.090 0.000 0.829 15 S HN 0.654 nan 8.310 nan 0.000 0.467 16 T N 1.893 115.985 114.554 -0.769 0.000 2.746 16 T HA -0.013 4.338 4.350 0.001 0.000 0.267 16 T C 1.704 176.088 174.700 -0.527 0.000 1.039 16 T CA 1.707 63.373 62.100 -0.724 0.000 1.142 16 T CB -0.424 67.847 68.868 -0.994 0.000 0.866 16 T HN 0.393 nan 8.240 nan 0.000 0.444 17 M N 1.149 120.408 119.600 -0.568 0.000 2.229 17 M HA 0.072 4.552 4.480 0.001 0.000 0.264 17 M C 2.058 178.307 176.300 -0.086 0.000 1.063 17 M CA 1.309 56.507 55.300 -0.169 0.000 1.114 17 M CB -0.328 32.320 32.600 0.080 0.000 1.387 17 M HN 0.017 nan 8.290 nan 0.000 0.420 18 R N -0.932 119.518 120.500 -0.084 0.000 2.081 18 R HA -0.139 4.202 4.340 0.001 0.000 0.235 18 R C 2.439 178.717 176.300 -0.037 0.000 1.131 18 R CA 1.678 57.765 56.100 -0.022 0.000 0.960 18 R CB -0.566 29.728 30.300 -0.011 0.000 0.856 18 R HN 0.430 nan 8.270 nan 0.000 0.436 19 R N 1.084 121.535 120.500 -0.082 0.000 2.075 19 R HA -0.088 4.253 4.340 0.001 0.000 0.232 19 R C 2.199 178.461 176.300 -0.064 0.000 1.126 19 R CA 1.240 57.299 56.100 -0.069 0.000 0.963 19 R CB -0.188 30.057 30.300 -0.091 0.000 0.858 19 R HN 0.166 nan 8.270 nan 0.000 0.435 20 I N 0.261 120.777 120.570 -0.089 0.000 2.179 20 I HA -0.277 3.894 4.170 0.001 0.000 0.242 20 I C 2.206 178.293 176.117 -0.049 0.000 1.088 20 I CA 1.118 62.366 61.300 -0.087 0.000 1.357 20 I CB -0.119 37.801 38.000 -0.134 0.000 1.051 20 I HN 0.038 nan 8.210 nan 0.000 0.409 21 V N 0.681 120.587 119.914 -0.014 0.000 2.343 21 V HA -0.283 3.837 4.120 0.001 0.000 0.247 21 V C 2.578 178.680 176.094 0.014 0.000 1.051 21 V CA 2.012 64.345 62.300 0.055 0.000 1.036 21 V CB -0.826 31.067 31.823 0.116 0.000 0.654 21 V HN 0.422 nan 8.190 nan 0.000 0.451 22 R N 0.296 120.796 120.500 -0.001 0.000 2.120 22 R HA -0.172 4.169 4.340 0.001 0.000 0.234 22 R C 2.169 178.459 176.300 -0.017 0.000 1.123 22 R CA 1.773 57.866 56.100 -0.012 0.000 0.975 22 R CB -0.219 30.082 30.300 0.003 0.000 0.866 22 R HN 0.520 nan 8.270 nan 0.000 0.446 23 N N 0.686 119.376 118.700 -0.017 0.000 2.106 23 N HA -0.127 4.613 4.740 0.001 0.000 0.188 23 N C 1.821 177.326 175.510 -0.009 0.000 1.029 23 N CA 1.334 54.374 53.050 -0.017 0.000 0.848 23 N CB -0.268 38.204 38.487 -0.025 0.000 1.007 23 N HN 0.229 nan 8.380 nan 0.000 0.423 24 L N 0.555 121.779 121.223 0.001 0.000 2.083 24 L HA -0.110 4.231 4.340 0.001 0.000 0.209 24 L C 2.216 179.096 176.870 0.017 0.000 1.083 24 L CA 0.776 55.630 54.840 0.023 0.000 0.752 24 L CB -0.513 41.589 42.059 0.073 0.000 0.899 24 L HN 0.127 nan 8.230 nan 0.000 0.433 25 L N -0.231 120.983 121.223 -0.015 0.000 2.046 25 L HA -0.219 4.121 4.340 0.001 0.000 0.208 25 L C 2.633 179.525 176.870 0.036 0.000 1.077 25 L CA 1.435 56.260 54.840 -0.026 0.000 0.747 25 L CB -0.406 41.513 42.059 -0.234 0.000 0.896 25 L HN 0.192 nan 8.230 nan 0.000 0.432 26 K N -0.227 120.173 120.400 -0.000 0.000 2.147 26 K HA -0.227 4.093 4.320 0.001 0.000 0.205 26 K C 2.026 178.608 176.600 -0.030 0.000 1.049 26 K CA 1.255 57.537 56.287 -0.009 0.000 0.936 26 K CB -0.041 32.454 32.500 -0.007 0.000 0.722 26 K HN 0.275 nan 8.250 nan 0.000 0.446 27 E N 0.848 121.037 120.200 -0.019 0.000 2.150 27 E HA -0.144 4.207 4.350 0.001 0.000 0.193 27 E C 1.320 177.895 176.600 -0.043 0.000 0.985 27 E CA 0.754 57.139 56.400 -0.025 0.000 0.814 27 E CB 0.126 29.821 29.700 -0.008 0.000 0.752 27 E HN 0.246 nan 8.360 nan 0.000 0.466 28 L N -0.669 120.533 121.223 -0.036 0.000 2.591 28 L HA 0.222 4.562 4.340 0.001 0.000 0.228 28 L C 1.333 178.013 176.870 -0.316 0.000 1.133 28 L CA 0.426 55.220 54.840 -0.077 0.000 0.880 28 L CB 0.268 42.374 42.059 0.079 0.000 1.033 28 L HN 0.404 nan 8.230 nan 0.000 0.450 29 G N -0.272 108.362 108.800 -0.277 0.000 2.157 29 G HA2 -0.279 3.681 3.960 0.001 0.000 0.239 29 G HA3 -0.279 3.681 3.960 0.001 0.000 0.239 29 G C -0.066 174.563 174.900 -0.453 0.000 0.982 29 G CA -0.537 44.337 45.100 -0.377 0.000 0.650 29 G HN 0.185 nan 8.290 nan 0.000 0.527 30 F N 1.524 121.443 119.950 -0.051 0.000 2.334 30 F HA 0.495 5.023 4.527 0.001 0.000 0.367 30 F C 0.987 176.760 175.800 -0.046 0.000 1.115 30 F CA -1.262 56.715 58.000 -0.039 0.000 1.116 30 F CB 1.171 40.066 39.000 -0.176 0.000 1.230 30 F HN -0.097 nan 8.300 nan 0.000 0.484 31 N N 1.618 120.406 118.700 0.146 0.000 2.325 31 N HA -0.040 4.701 4.740 0.001 0.000 0.182 31 N C 0.047 175.627 175.510 0.118 0.000 1.088 31 N CA 0.205 53.311 53.050 0.092 0.000 0.879 31 N CB 0.040 38.557 38.487 0.049 0.000 0.983 31 N HN 0.507 nan 8.380 nan 0.000 0.471 32 N N 0.928 119.737 118.700 0.182 0.000 2.968 32 N HA 0.179 4.920 4.740 0.001 0.000 0.271 32 N C -1.375 174.277 175.510 0.237 0.000 1.174 32 N CA -0.094 53.062 53.050 0.176 0.000 1.096 32 N CB 0.350 38.942 38.487 0.174 0.000 1.403 32 N HN -0.199 nan 8.380 nan 0.000 0.522 33 V N 1.112 121.135 119.914 0.182 0.000 2.656 33 V HA 0.460 4.580 4.120 0.001 0.000 0.307 33 V C -0.170 176.035 176.094 0.185 0.000 1.051 33 V CA -0.873 61.554 62.300 0.212 0.000 0.893 33 V CB 2.047 33.946 31.823 0.125 0.000 0.999 33 V HN 0.332 nan 8.190 nan 0.000 0.426 34 E N 2.058 122.405 120.200 0.246 0.000 2.320 34 E HA 0.655 5.006 4.350 0.001 0.000 0.264 34 E C -1.072 175.627 176.600 0.165 0.000 0.923 34 E CA -0.680 55.850 56.400 0.217 0.000 0.796 34 E CB 2.951 32.856 29.700 0.341 0.000 1.262 34 E HN 0.763 nan 8.360 nan 0.000 0.428 35 E N -0.118 120.149 120.200 0.112 0.000 2.312 35 E HA 0.763 5.113 4.350 0.001 0.000 0.267 35 E C -1.220 175.410 176.600 0.049 0.000 0.894 35 E CA -1.054 55.391 56.400 0.074 0.000 0.773 35 E CB 2.294 32.026 29.700 0.055 0.000 1.241 35 E HN 0.444 nan 8.360 nan 0.000 0.432 36 A N 1.090 123.929 122.820 0.032 0.000 2.515 36 A HA 0.313 4.634 4.320 0.001 0.000 0.298 36 A C -0.045 177.554 177.584 0.025 0.000 1.059 36 A CA -0.706 51.340 52.037 0.015 0.000 0.698 36 A CB 1.047 20.037 19.000 -0.018 0.000 1.289 36 A HN 0.828 nan 8.150 nan 0.000 0.404 37 E N 0.380 120.594 120.200 0.023 0.000 2.479 37 E HA 0.262 4.613 4.350 0.001 0.000 0.193 37 E C -0.275 176.344 176.600 0.031 0.000 1.049 37 E CA 0.685 57.105 56.400 0.033 0.000 0.870 37 E CB -0.083 29.637 29.700 0.034 0.000 0.944 37 E HN 0.709 nan 8.360 nan 0.000 0.492 38 D N -2.282 118.127 120.400 0.016 0.000 2.769 38 D HA 0.143 4.784 4.640 0.001 0.000 0.309 38 D C 0.792 177.085 176.300 -0.011 0.000 1.315 38 D CA -0.336 53.668 54.000 0.006 0.000 0.780 38 D CB 0.109 40.911 40.800 0.004 0.000 1.312 38 D HN -0.137 nan 8.370 nan 0.000 0.437 39 G N -0.554 108.232 108.800 -0.024 0.000 2.442 39 G HA2 -0.184 3.777 3.960 0.001 0.000 0.219 39 G HA3 -0.184 3.777 3.960 0.001 0.000 0.219 39 G C 1.291 176.169 174.900 -0.037 0.000 1.141 39 G CA 1.335 46.412 45.100 -0.038 0.000 0.763 39 G HN 0.321 nan 8.290 nan 0.000 0.554 40 V N 1.093 120.989 119.914 -0.029 0.000 2.307 40 V HA -0.142 3.978 4.120 0.001 0.000 0.245 40 V C 2.482 178.562 176.094 -0.023 0.000 1.045 40 V CA 2.196 64.481 62.300 -0.025 0.000 1.024 40 V CB -0.396 31.415 31.823 -0.019 0.000 0.651 40 V HN 0.403 nan 8.190 nan 0.000 0.449 41 D N 0.297 120.686 120.400 -0.018 0.000 2.144 41 D HA -0.143 4.497 4.640 0.001 0.000 0.199 41 D C 2.103 178.385 176.300 -0.031 0.000 0.984 41 D CA 1.543 55.534 54.000 -0.014 0.000 0.834 41 D CB -0.106 40.691 40.800 -0.004 0.000 0.955 41 D HN 0.368 nan 8.370 nan 0.000 0.465 42 A N 0.060 122.853 122.820 -0.045 0.000 1.877 42 A HA -0.085 4.236 4.320 0.001 0.000 0.216 42 A C 2.443 179.967 177.584 -0.100 0.000 1.186 42 A CA 1.100 53.086 52.037 -0.085 0.000 0.620 42 A CB -0.873 18.080 19.000 -0.079 0.000 0.822 42 A HN 0.356 nan 8.150 nan 0.000 0.443 43 L N -0.198 120.985 121.223 -0.068 0.000 2.131 43 L HA -0.199 4.141 4.340 0.001 0.000 0.210 43 L C 2.231 179.078 176.870 -0.038 0.000 1.092 43 L CA 1.061 55.868 54.840 -0.056 0.000 0.759 43 L CB -0.596 41.438 42.059 -0.042 0.000 0.903 43 L HN 0.360 nan 8.230 nan 0.000 0.435 44 N N 0.301 118.985 118.700 -0.027 0.000 2.166 44 N HA -0.160 4.581 4.740 0.001 0.000 0.186 44 N C 1.746 177.259 175.510 0.005 0.000 1.019 44 N CA 1.244 54.290 53.050 -0.007 0.000 0.856 44 N CB -0.068 38.419 38.487 -0.001 0.000 0.993 44 N HN 0.358 nan 8.380 nan 0.000 0.426 45 K N 0.360 120.752 120.400 -0.013 0.000 2.116 45 K HA 0.126 4.446 4.320 0.001 0.000 0.203 45 K C 1.979 178.605 176.600 0.043 0.000 1.052 45 K CA 0.379 56.680 56.287 0.024 0.000 0.952 45 K CB -0.052 32.439 32.500 -0.015 0.000 0.729 45 K HN 0.091 nan 8.250 nan 0.000 0.446 46 L N 1.349 122.519 121.223 -0.089 0.000 2.191 46 L HA -0.199 4.142 4.340 0.001 0.000 0.212 46 L C 2.287 179.195 176.870 0.064 0.000 1.103 46 L CA 0.767 55.574 54.840 -0.055 0.000 0.769 46 L CB -0.342 41.645 42.059 -0.120 0.000 0.908 46 L HN 0.212 nan 8.230 nan 0.000 0.438 47 Q N -0.100 119.725 119.800 0.041 0.000 2.181 47 Q HA -0.159 4.181 4.340 0.001 0.000 0.205 47 Q C 2.396 178.434 176.000 0.063 0.000 0.980 47 Q CA 1.610 57.438 55.803 0.042 0.000 0.862 47 Q CB -0.429 28.323 28.738 0.025 0.000 0.905 47 Q HN 0.539 nan 8.270 nan 0.000 0.429 48 A N 0.335 123.212 122.820 0.095 0.000 2.121 48 A HA 0.268 4.589 4.320 0.001 0.000 0.218 48 A C 1.129 178.761 177.584 0.079 0.000 1.154 48 A CA 1.221 53.309 52.037 0.085 0.000 0.679 48 A CB -0.570 18.490 19.000 0.100 0.000 0.795 48 A HN 0.441 nan 8.150 nan 0.000 0.458 49 G N -3.246 105.628 108.800 0.123 0.000 2.796 49 G HA2 0.350 4.311 3.960 0.001 0.000 0.571 49 G HA3 0.350 4.311 3.960 0.001 0.000 0.571 49 G C 1.064 175.991 174.900 0.045 0.000 1.370 49 G CA 0.413 45.569 45.100 0.094 0.000 0.856 49 G HN 2.087 nan 8.290 nan 0.000 0.538 50 G N -2.286 106.509 108.800 -0.009 0.000 2.234 50 G HA2 -0.131 3.830 3.960 0.001 0.000 0.235 50 G HA3 -0.131 3.830 3.960 0.001 0.000 0.235 50 G C 0.537 175.318 174.900 -0.198 0.000 0.997 50 G CA 0.970 45.994 45.100 -0.127 0.000 0.623 50 G HN 1.698 nan 8.290 nan 0.000 0.514 51 Y N 0.849 121.144 120.300 -0.008 0.000 2.319 51 Y HA 0.473 5.023 4.550 0.001 0.000 0.328 51 Y C 1.605 177.476 175.900 -0.047 0.000 1.133 51 Y CA 0.883 58.972 58.100 -0.018 0.000 1.265 51 Y CB 1.757 40.213 38.460 -0.007 0.000 1.218 51 Y HN 0.137 nan 8.280 nan 0.000 0.508 52 G N 2.305 111.140 108.800 0.058 0.000 3.228 52 G HA2 0.165 4.126 3.960 0.001 0.000 0.245 52 G HA3 0.165 4.126 3.960 0.001 0.000 0.245 52 G C -0.896 173.984 174.900 -0.034 0.000 1.051 52 G CA 0.208 45.298 45.100 -0.016 0.000 0.809 52 G HN 0.423 nan 8.290 nan 0.000 0.531 53 F N 0.170 119.981 119.950 -0.231 0.000 2.672 53 F HA 0.554 5.082 4.527 0.001 0.000 0.311 53 F C -1.506 174.222 175.800 -0.121 0.000 1.113 53 F CA -1.004 56.825 58.000 -0.284 0.000 0.996 53 F CB 1.965 40.512 39.000 -0.756 0.000 1.286 53 F HN -0.127 nan 8.300 nan 0.000 0.441 54 V N 6.163 126.098 119.914 0.035 0.000 2.588 54 V HA 0.550 4.670 4.120 0.001 0.000 0.304 54 V C -0.511 175.733 176.094 0.250 0.000 1.042 54 V CA -0.689 61.692 62.300 0.134 0.000 0.877 54 V CB 2.047 33.854 31.823 -0.027 0.000 0.996 54 V HN 0.566 nan 8.190 nan 0.000 0.425 55 I N 3.442 124.187 120.570 0.292 0.000 2.382 55 I HA 0.535 4.706 4.170 0.001 0.000 0.286 55 I C -0.159 176.063 176.117 0.174 0.000 1.002 55 I CA -0.038 61.420 61.300 0.262 0.000 1.135 55 I CB 1.850 40.016 38.000 0.277 0.000 1.288 55 I HN 0.621 nan 8.210 nan 0.000 0.448 56 S N 4.251 120.041 115.700 0.150 0.000 2.526 56 S HA 0.380 4.851 4.470 0.001 0.000 0.293 56 S C -0.977 173.723 174.600 0.166 0.000 1.092 56 S CA -0.628 57.649 58.200 0.127 0.000 0.980 56 S CB 1.896 65.142 63.200 0.078 0.000 1.048 56 S HN 0.637 nan 8.310 nan 0.000 0.483 57 D N 2.099 122.598 120.400 0.164 0.000 2.313 57 D HA 0.188 4.828 4.640 0.001 0.000 0.247 57 D C 0.914 177.349 176.300 0.226 0.000 1.094 57 D CA -0.394 53.732 54.000 0.210 0.000 0.925 57 D CB 0.441 41.355 40.800 0.190 0.000 1.188 57 D HN 0.658 nan 8.370 nan 0.000 0.430 58 W N 2.791 124.127 121.300 0.060 0.000 2.379 58 W HA -0.069 4.592 4.660 0.001 0.000 0.307 58 W C 0.056 176.590 176.519 0.025 0.000 1.200 58 W CA 0.615 57.981 57.345 0.036 0.000 1.297 58 W CB -0.019 29.459 29.460 0.031 0.000 1.140 58 W HN 0.391 nan 8.180 nan 0.000 0.507 59 N N 0.918 119.748 118.700 0.216 0.000 2.469 59 N HA 0.301 5.042 4.740 0.001 0.000 0.253 59 N C -1.260 174.282 175.510 0.052 0.000 0.970 59 N CA 0.090 53.194 53.050 0.090 0.000 0.940 59 N CB 0.517 39.103 38.487 0.164 0.000 1.128 59 N HN -0.142 nan 8.380 nan 0.000 0.503 60 M N 2.968 122.567 119.600 -0.001 0.000 2.520 60 M HA 0.475 4.956 4.480 0.001 0.000 0.283 60 M C -2.497 173.795 176.300 -0.013 0.000 1.237 60 M CA -1.724 53.581 55.300 0.008 0.000 0.885 60 M CB 2.743 35.349 32.600 0.011 0.000 1.727 60 M HN 0.356 nan 8.290 nan 0.000 0.468 61 P HA 0.322 nan 4.420 nan 0.000 0.276 61 P C -0.504 176.787 177.300 -0.016 0.000 1.261 61 P CA 0.089 63.184 63.100 -0.009 0.000 0.800 61 P CB 0.806 32.506 31.700 0.001 0.000 1.066 62 N N -1.848 116.841 118.700 -0.019 0.000 1.771 62 N HA -0.221 4.520 4.740 0.001 0.000 0.215 62 N C 0.306 175.796 175.510 -0.033 0.000 0.901 62 N CA 2.017 55.054 53.050 -0.021 0.000 4.070 62 N CB -1.107 37.371 38.487 -0.014 0.000 0.698 62 N HN 0.639 nan 8.380 nan 0.000 0.274 63 M N 1.679 121.254 119.600 -0.041 0.000 2.265 63 M HA 0.179 4.659 4.480 0.001 0.000 0.262 63 M C -1.682 174.573 176.300 -0.075 0.000 1.026 63 M CA -0.530 54.734 55.300 -0.060 0.000 0.987 63 M CB 1.434 34.002 32.600 -0.054 0.000 1.937 63 M HN 0.214 nan 8.290 nan 0.000 0.481 64 D N 2.970 123.301 120.400 -0.114 0.000 2.433 64 D HA 0.448 5.089 4.640 0.001 0.000 0.255 64 D C 1.202 177.390 176.300 -0.186 0.000 1.226 64 D CA 0.066 53.971 54.000 -0.158 0.000 1.015 64 D CB 0.498 41.156 40.800 -0.238 0.000 1.091 64 D HN 0.615 nan 8.370 nan 0.000 0.527 65 G N -0.715 107.953 108.800 -0.220 0.000 2.440 65 G HA2 -0.240 3.720 3.960 0.001 0.000 0.218 65 G HA3 -0.240 3.720 3.960 0.001 0.000 0.218 65 G C 1.284 176.042 174.900 -0.237 0.000 1.154 65 G CA 0.829 45.828 45.100 -0.168 0.000 0.767 65 G HN 0.415 nan 8.290 nan 0.000 0.552 66 L N 0.431 121.367 121.223 -0.479 0.000 2.083 66 L HA 0.067 4.407 4.340 0.001 0.000 0.209 66 L C 2.583 179.314 176.870 -0.231 0.000 1.083 66 L CA 2.140 56.731 54.840 -0.414 0.000 0.752 66 L CB -0.441 41.212 42.059 -0.676 0.000 0.899 66 L HN 0.224 nan 8.230 nan 0.000 0.433 67 E N -0.768 119.297 120.200 -0.225 0.000 2.106 67 E HA -0.206 4.145 4.350 0.001 0.000 0.192 67 E C 2.030 178.566 176.600 -0.107 0.000 0.984 67 E CA 1.229 57.542 56.400 -0.144 0.000 0.806 67 E CB -0.419 29.200 29.700 -0.136 0.000 0.750 67 E HN 0.416 nan 8.360 nan 0.000 0.458 68 L N 0.048 121.207 121.223 -0.108 0.000 2.046 68 L HA -0.078 4.263 4.340 0.001 0.000 0.208 68 L C 2.141 178.970 176.870 -0.069 0.000 1.077 68 L CA 1.545 56.338 54.840 -0.078 0.000 0.747 68 L CB -0.747 41.271 42.059 -0.069 0.000 0.896 68 L HN 0.317 nan 8.230 nan 0.000 0.432 69 L N -0.268 120.912 121.223 -0.071 0.000 2.046 69 L HA -0.202 4.139 4.340 0.001 0.000 0.208 69 L C 2.416 179.256 176.870 -0.051 0.000 1.077 69 L CA 1.873 56.681 54.840 -0.053 0.000 0.747 69 L CB -0.776 41.261 42.059 -0.036 0.000 0.896 69 L HN 0.261 nan 8.230 nan 0.000 0.432 70 K N -1.200 119.164 120.400 -0.058 0.000 2.097 70 K HA -0.108 4.213 4.320 0.001 0.000 0.206 70 K C 1.878 178.452 176.600 -0.044 0.000 1.049 70 K CA 1.780 58.038 56.287 -0.048 0.000 0.933 70 K CB -0.339 32.129 32.500 -0.054 0.000 0.717 70 K HN 0.409 nan 8.250 nan 0.000 0.442 71 T N 1.670 116.194 114.554 -0.049 0.000 2.777 71 T HA -0.072 4.278 4.350 0.001 0.000 0.266 71 T C 1.902 176.579 174.700 -0.040 0.000 1.040 71 T CA 0.988 63.062 62.100 -0.043 0.000 1.141 71 T CB -0.134 68.707 68.868 -0.046 0.000 0.868 71 T HN 0.121 nan 8.240 nan 0.000 0.444 72 I N 0.649 121.192 120.570 -0.045 0.000 2.142 72 I HA -0.171 3.999 4.170 0.001 0.000 0.240 72 I C 2.826 178.919 176.117 -0.039 0.000 1.078 72 I CA 1.141 62.414 61.300 -0.045 0.000 1.343 72 I CB -0.261 37.706 38.000 -0.056 0.000 1.046 72 I HN 0.047 nan 8.210 nan 0.000 0.405 73 R N 0.834 121.311 120.500 -0.038 0.000 2.127 73 R HA -0.102 4.238 4.340 0.001 0.000 0.238 73 R C 2.082 178.366 176.300 -0.026 0.000 1.134 73 R CA 1.469 57.550 56.100 -0.032 0.000 0.975 73 R CB -0.733 29.550 30.300 -0.029 0.000 0.865 73 R HN 0.395 nan 8.270 nan 0.000 0.447 74 A N 0.671 123.476 122.820 -0.026 0.000 2.169 74 A HA -0.043 4.277 4.320 0.001 0.000 0.212 74 A C 0.499 178.071 177.584 -0.020 0.000 1.153 74 A CA 0.005 52.029 52.037 -0.022 0.000 0.756 74 A CB 0.031 19.018 19.000 -0.023 0.000 0.813 74 A HN 0.036 nan 8.150 nan 0.000 0.471 75 D N -0.096 120.291 120.400 -0.022 0.000 2.313 75 D HA 0.366 5.006 4.640 0.001 0.000 0.239 75 D C 1.403 177.694 176.300 -0.015 0.000 1.142 75 D CA 0.466 54.456 54.000 -0.018 0.000 0.847 75 D CB 1.323 42.111 40.800 -0.019 0.000 1.082 75 D HN 0.065 nan 8.370 nan 0.000 0.480 76 G N 3.036 111.829 108.800 -0.012 0.000 2.462 76 G HA2 -0.227 3.734 3.960 0.001 0.000 0.220 76 G HA3 -0.227 3.734 3.960 0.001 0.000 0.220 76 G C 1.243 176.138 174.900 -0.008 0.000 1.121 76 G CA 0.850 45.944 45.100 -0.010 0.000 0.758 76 G HN 0.583 nan 8.290 nan 0.000 0.559 77 A N 0.325 123.141 122.820 -0.007 0.000 2.206 77 A HA 0.405 4.725 4.320 0.001 0.000 0.211 77 A C 1.719 179.301 177.584 -0.003 0.000 1.158 77 A CA 1.323 53.358 52.037 -0.003 0.000 0.761 77 A CB -0.347 18.654 19.000 0.001 0.000 0.801 77 A HN 0.751 nan 8.150 nan 0.000 0.473 78 M N -2.759 116.835 119.600 -0.010 0.000 4.935 78 M HA 0.173 4.654 4.480 0.001 0.000 0.606 78 M C 0.697 176.981 176.300 -0.026 0.000 2.179 78 M CA 0.528 55.820 55.300 -0.014 0.000 0.481 78 M CB -0.492 32.102 32.600 -0.010 0.000 1.473 78 M HN 0.141 nan 8.290 nan 0.000 0.645 79 S N 0.733 116.419 115.700 -0.023 0.000 2.419 79 S HA 0.040 4.510 4.470 0.001 0.000 0.233 79 S C 1.457 176.036 174.600 -0.035 0.000 1.016 79 S CA 1.152 59.336 58.200 -0.027 0.000 0.974 79 S CB -0.224 62.964 63.200 -0.021 0.000 0.786 79 S HN 0.713 nan 8.310 nan 0.000 0.492 80 A N 0.340 123.139 122.820 -0.036 0.000 2.423 80 A HA 0.551 4.872 4.320 0.001 0.000 0.246 80 A C 0.460 178.003 177.584 -0.068 0.000 1.278 80 A CA -0.565 51.446 52.037 -0.044 0.000 0.903 80 A CB -0.290 18.691 19.000 -0.030 0.000 0.997 80 A HN 0.464 nan 8.150 nan 0.000 0.510 81 L N 1.566 122.742 121.223 -0.077 0.000 2.559 81 L HA 0.237 4.578 4.340 0.001 0.000 0.274 81 L C -2.525 174.224 176.870 -0.202 0.000 1.205 81 L CA -1.467 53.303 54.840 -0.116 0.000 0.907 81 L CB 0.091 42.096 42.059 -0.090 0.000 1.153 81 L HN -0.001 nan 8.230 nan 0.000 0.490 82 P HA 0.140 nan 4.420 nan 0.000 0.267 82 P C -1.327 175.568 177.300 -0.676 0.000 1.205 82 P CA 0.021 62.787 63.100 -0.556 0.000 0.765 82 P CB 0.789 31.964 31.700 -0.875 0.000 0.828 83 V N 5.065 124.720 119.914 -0.432 0.000 2.525 83 V HA 0.292 4.412 4.120 0.001 0.000 0.299 83 V C -0.444 175.583 176.094 -0.113 0.000 1.034 83 V CA -0.643 61.509 62.300 -0.246 0.000 0.863 83 V CB 1.781 33.537 31.823 -0.111 0.000 0.999 83 V HN 0.325 nan 8.190 nan 0.000 0.423 84 L N 6.039 127.276 121.223 0.023 0.000 2.280 84 L HA 0.725 5.066 4.340 0.001 0.000 0.287 84 L C -0.335 176.617 176.870 0.138 0.000 1.023 84 L CA -0.259 54.657 54.840 0.127 0.000 0.819 84 L CB 1.308 43.525 42.059 0.263 0.000 1.212 84 L HN 0.760 nan 8.230 nan 0.000 0.420 85 M N 5.260 124.954 119.600 0.157 0.000 2.188 85 M HA 0.477 4.958 4.480 0.001 0.000 0.357 85 M C -1.132 175.296 176.300 0.213 0.000 1.204 85 M CA -0.063 55.363 55.300 0.211 0.000 1.095 85 M CB 1.192 33.962 32.600 0.282 0.000 1.604 85 M HN 0.374 nan 8.290 nan 0.000 0.464 86 V N 4.151 124.202 119.914 0.227 0.000 2.427 86 V HA 0.626 4.747 4.120 0.001 0.000 0.286 86 V C 0.039 176.273 176.094 0.233 0.000 1.034 86 V CA -0.502 61.935 62.300 0.230 0.000 0.893 86 V CB 1.335 33.330 31.823 0.286 0.000 0.982 86 V HN 0.895 nan 8.190 nan 0.000 0.452 87 T N 2.867 117.516 114.554 0.158 0.000 2.906 87 T HA 0.643 4.993 4.350 0.001 0.000 0.295 87 T C 0.746 175.461 174.700 0.026 0.000 1.061 87 T CA 0.332 62.443 62.100 0.019 0.000 1.000 87 T CB 1.976 70.698 68.868 -0.244 0.000 1.103 87 T HN 0.723 nan 8.240 nan 0.000 0.486 88 A N 2.481 125.284 122.820 -0.028 0.000 2.030 88 A HA 0.354 4.674 4.320 0.001 0.000 0.215 88 A C 0.506 178.063 177.584 -0.044 0.000 1.164 88 A CA 0.555 52.589 52.037 -0.004 0.000 0.697 88 A CB -0.044 18.956 19.000 0.001 0.000 0.827 88 A HN 0.795 nan 8.150 nan 0.000 0.457 89 E N -0.654 119.470 120.200 -0.127 0.000 2.224 89 E HA 0.535 4.886 4.350 0.001 0.000 0.265 89 E C -0.799 175.686 176.600 -0.193 0.000 0.878 89 E CA -0.421 55.899 56.400 -0.133 0.000 0.759 89 E CB 1.788 31.401 29.700 -0.144 0.000 1.164 89 E HN 0.196 nan 8.360 nan 0.000 0.414 90 A N 3.686 126.434 122.820 -0.121 0.000 3.033 90 A HA 0.059 4.379 4.320 0.001 0.000 0.250 90 A C -0.316 177.161 177.584 -0.178 0.000 1.633 90 A CA -0.319 51.631 52.037 -0.145 0.000 1.290 90 A CB -0.522 18.475 19.000 -0.005 0.000 1.048 90 A HN 0.467 nan 8.150 nan 0.000 0.648 91 D N 1.036 121.300 120.400 -0.227 0.000 2.417 91 D HA 0.273 4.913 4.640 0.001 0.000 0.250 91 D C 1.477 177.662 176.300 -0.191 0.000 1.166 91 D CA 0.752 54.643 54.000 -0.182 0.000 0.881 91 D CB 1.390 42.081 40.800 -0.181 0.000 1.164 91 D HN 0.347 nan 8.370 nan 0.000 0.467 92 A N 3.306 126.051 122.820 -0.125 0.000 1.986 92 A HA -0.266 4.054 4.320 0.001 0.000 0.220 92 A C 1.927 179.450 177.584 -0.102 0.000 1.171 92 A CA 1.770 53.744 52.037 -0.105 0.000 0.640 92 A CB -0.425 18.538 19.000 -0.061 0.000 0.811 92 A HN 0.741 nan 8.150 nan 0.000 0.451 93 E N -0.096 120.049 120.200 -0.092 0.000 2.031 93 E HA -0.239 4.111 4.350 0.001 0.000 0.193 93 E C 1.762 178.317 176.600 -0.075 0.000 0.994 93 E CA 1.419 57.782 56.400 -0.060 0.000 0.800 93 E CB -0.182 29.493 29.700 -0.041 0.000 0.752 93 E HN 0.584 nan 8.360 nan 0.000 0.447 94 N N 0.771 119.370 118.700 -0.169 0.000 2.084 94 N HA -0.152 4.588 4.740 0.001 0.000 0.190 94 N C 2.021 177.376 175.510 -0.259 0.000 1.030 94 N CA 1.246 54.127 53.050 -0.282 0.000 0.849 94 N CB -0.339 37.740 38.487 -0.680 0.000 1.012 94 N HN 0.301 nan 8.380 nan 0.000 0.423 95 I N 0.810 121.184 120.570 -0.326 0.000 2.264 95 I HA -0.245 3.926 4.170 0.001 0.000 0.248 95 I C 2.363 178.400 176.117 -0.134 0.000 1.111 95 I CA 0.997 62.093 61.300 -0.341 0.000 1.382 95 I CB -0.139 37.651 38.000 -0.349 0.000 1.060 95 I HN 0.044 nan 8.210 nan 0.000 0.418 96 K N 1.248 121.601 120.400 -0.079 0.000 1.984 96 K HA -0.094 4.227 4.320 0.001 0.000 0.209 96 K C 2.247 178.857 176.600 0.016 0.000 1.046 96 K CA 1.757 58.032 56.287 -0.021 0.000 0.934 96 K CB -0.515 31.977 32.500 -0.014 0.000 0.717 96 K HN 0.289 nan 8.250 nan 0.000 0.438 97 A N 1.404 124.254 122.820 0.049 0.000 1.940 97 A HA -0.152 4.168 4.320 0.001 0.000 0.219 97 A C 2.405 180.061 177.584 0.120 0.000 1.176 97 A CA 1.395 53.494 52.037 0.103 0.000 0.631 97 A CB -0.627 18.489 19.000 0.192 0.000 0.814 97 A HN 0.267 nan 8.150 nan 0.000 0.446 98 L N -1.048 120.257 121.223 0.136 0.000 2.017 98 L HA -0.199 4.141 4.340 0.001 0.000 0.208 98 L C 3.125 180.046 176.870 0.085 0.000 1.073 98 L CA 1.155 56.081 54.840 0.143 0.000 0.745 98 L CB -0.540 41.581 42.059 0.103 0.000 0.894 98 L HN 0.453 nan 8.230 nan 0.000 0.432 99 A N -0.612 122.241 122.820 0.056 0.000 1.898 99 A HA -0.221 4.099 4.320 0.001 0.000 0.216 99 A C 2.190 179.796 177.584 0.036 0.000 1.181 99 A CA 1.326 53.393 52.037 0.049 0.000 0.620 99 A CB -0.428 18.596 19.000 0.039 0.000 0.819 99 A HN 0.464 nan 8.150 nan 0.000 0.442 100 Q N -0.690 119.130 119.800 0.033 0.000 2.124 100 Q HA -0.078 4.262 4.340 0.001 0.000 0.202 100 Q C 2.180 178.192 176.000 0.020 0.000 0.977 100 Q CA 1.355 57.173 55.803 0.024 0.000 0.850 100 Q CB -0.329 28.423 28.738 0.023 0.000 0.901 100 Q HN 0.671 nan 8.270 nan 0.000 0.429 101 A N -0.041 122.796 122.820 0.027 0.000 2.169 101 A HA 0.259 4.579 4.320 0.001 0.000 0.212 101 A C 1.402 178.991 177.584 0.009 0.000 1.153 101 A CA 0.843 52.888 52.037 0.013 0.000 0.756 101 A CB -0.147 18.860 19.000 0.011 0.000 0.813 101 A HN 0.459 nan 8.150 nan 0.000 0.471 102 G N -1.743 107.069 108.800 0.019 0.000 2.140 102 G HA2 0.170 4.130 3.960 0.001 0.000 0.211 102 G HA3 0.170 4.130 3.960 0.001 0.000 0.211 102 G C 0.310 175.216 174.900 0.010 0.000 1.013 102 G CA 0.159 45.266 45.100 0.010 0.000 0.705 102 G HN 1.502 nan 8.290 nan 0.000 0.508 103 A N 0.048 122.891 122.820 0.037 0.000 2.498 103 A HA 0.681 5.002 4.320 0.001 0.000 0.239 103 A C 1.636 179.235 177.584 0.026 0.000 1.068 103 A CA 1.124 53.187 52.037 0.044 0.000 0.766 103 A CB 0.385 19.450 19.000 0.108 0.000 1.003 103 A HN 1.059 nan 8.150 nan 0.000 0.497 104 S N 0.671 116.362 115.700 -0.015 0.000 2.428 104 S HA 0.318 4.789 4.470 0.001 0.000 0.230 104 S C 0.981 175.585 174.600 0.006 0.000 1.014 104 S CA 0.937 59.118 58.200 -0.032 0.000 0.957 104 S CB -0.171 62.961 63.200 -0.115 0.000 0.784 104 S HN 1.595 nan 8.310 nan 0.000 0.499 105 G N -0.167 108.657 108.800 0.041 0.000 2.320 105 G HA2 0.505 4.465 3.960 0.001 0.000 0.296 105 G HA3 0.505 4.465 3.960 0.001 0.000 0.296 105 G C -1.996 172.973 174.900 0.116 0.000 1.306 105 G CA -0.705 44.418 45.100 0.038 0.000 0.836 105 G HN 0.305 nan 8.290 nan 0.000 0.517 106 Y N -2.453 117.834 120.300 -0.021 0.000 2.625 106 Y HA 0.855 5.405 4.550 0.001 0.000 0.338 106 Y C -1.366 174.490 175.900 -0.074 0.000 1.123 106 Y CA -1.664 56.421 58.100 -0.025 0.000 1.046 106 Y CB 1.832 40.281 38.460 -0.018 0.000 1.299 106 Y HN 1.092 nan 8.280 nan 0.000 0.464 107 V N 2.314 122.226 119.914 -0.004 0.000 2.888 107 V HA 0.665 4.785 4.120 0.001 0.000 0.309 107 V C -1.525 174.617 176.094 0.081 0.000 1.114 107 V CA -0.806 61.408 62.300 -0.144 0.000 0.940 107 V CB 2.166 33.711 31.823 -0.463 0.000 1.021 107 V HN 0.865 nan 8.190 nan 0.000 0.426 108 V N 7.074 127.066 119.914 0.129 0.000 2.465 108 V HA 0.439 4.560 4.120 0.001 0.000 0.279 108 V C 0.243 176.524 176.094 0.313 0.000 1.045 108 V CA -0.507 61.906 62.300 0.187 0.000 0.938 108 V CB 1.481 33.385 31.823 0.135 0.000 0.986 108 V HN 0.959 nan 8.190 nan 0.000 0.467 109 K N 6.263 126.842 120.400 0.298 0.000 2.098 109 K HA 0.680 5.000 4.320 0.001 0.000 0.258 109 K C -2.634 174.031 176.600 0.109 0.000 0.973 109 K CA -1.625 54.824 56.287 0.270 0.000 0.898 109 K CB 1.226 33.845 32.500 0.197 0.000 1.057 109 K HN 0.431 nan 8.250 nan 0.000 0.447 110 P HA 0.196 nan 4.420 nan 0.000 0.277 110 P C -1.146 176.154 177.300 0.001 0.000 1.240 110 P CA -0.374 62.672 63.100 -0.090 0.000 0.798 110 P CB 0.286 31.933 31.700 -0.088 0.000 0.979 111 F N -1.935 118.027 119.950 0.020 0.000 2.613 111 F HA 0.663 5.191 4.527 0.001 0.000 0.314 111 F C 0.113 175.915 175.800 0.003 0.000 1.075 111 F CA -1.094 56.912 58.000 0.009 0.000 0.945 111 F CB 0.682 39.685 39.000 0.005 0.000 1.310 111 F HN 0.348 nan 8.300 nan 0.000 0.467 112 T N -1.469 113.231 114.554 0.244 0.000 2.862 112 T HA 0.610 4.960 4.350 0.001 0.000 0.276 112 T C 1.052 175.872 174.700 0.200 0.000 0.974 112 T CA -0.184 62.002 62.100 0.142 0.000 0.966 112 T CB 1.380 70.296 68.868 0.081 0.000 1.072 112 T HN 1.040 nan 8.240 nan 0.000 0.538 113 A N 0.482 123.369 122.820 0.112 0.000 1.933 113 A HA 0.213 4.534 4.320 0.001 0.000 0.218 113 A C 2.592 180.216 177.584 0.067 0.000 1.175 113 A CA 1.702 53.796 52.037 0.094 0.000 0.628 113 A CB -1.543 17.487 19.000 0.050 0.000 0.814 113 A HN 1.189 nan 8.150 nan 0.000 0.444 114 A N -0.944 121.907 122.820 0.052 0.000 1.902 114 A HA -0.089 4.232 4.320 0.001 0.000 0.217 114 A C 2.311 179.904 177.584 0.014 0.000 1.181 114 A CA 2.294 54.348 52.037 0.029 0.000 0.623 114 A CB -1.236 17.779 19.000 0.024 0.000 0.818 114 A HN 0.417 nan 8.150 nan 0.000 0.443 115 T N 0.067 114.638 114.554 0.029 0.000 2.777 115 T HA -0.113 4.237 4.350 0.001 0.000 0.266 115 T C 1.841 176.486 174.700 -0.092 0.000 1.040 115 T CA 1.440 63.530 62.100 -0.016 0.000 1.141 115 T CB -0.360 68.524 68.868 0.027 0.000 0.868 115 T HN 0.315 nan 8.240 nan 0.000 0.444 116 L N 1.569 122.751 121.223 -0.069 0.000 2.017 116 L HA -0.037 4.303 4.340 0.001 0.000 0.208 116 L C 2.413 179.207 176.870 -0.127 0.000 1.073 116 L CA 1.950 56.690 54.840 -0.166 0.000 0.745 116 L CB -0.762 41.278 42.059 -0.032 0.000 0.894 116 L HN 0.274 nan 8.230 nan 0.000 0.432 117 E N -0.585 119.587 120.200 -0.046 0.000 2.085 117 E HA -0.269 4.082 4.350 0.001 0.000 0.194 117 E C 1.970 178.537 176.600 -0.054 0.000 0.994 117 E CA 1.626 58.014 56.400 -0.019 0.000 0.801 117 E CB -0.094 29.620 29.700 0.024 0.000 0.743 117 E HN 0.685 nan 8.360 nan 0.000 0.453 118 E N 0.090 120.253 120.200 -0.062 0.000 2.077 118 E HA -0.181 4.170 4.350 0.001 0.000 0.193 118 E C 2.175 178.705 176.600 -0.117 0.000 0.989 118 E CA 0.858 57.216 56.400 -0.070 0.000 0.800 118 E CB 0.076 29.738 29.700 -0.063 0.000 0.746 118 E HN 0.078 nan 8.360 nan 0.000 0.452 119 K N 0.775 121.077 120.400 -0.163 0.000 2.026 119 K HA -0.102 4.218 4.320 0.001 0.000 0.208 119 K C 2.261 178.722 176.600 -0.231 0.000 1.048 119 K CA 0.872 57.038 56.287 -0.201 0.000 0.929 119 K CB -0.470 31.882 32.500 -0.248 0.000 0.713 119 K HN 0.205 nan 8.250 nan 0.000 0.439 120 L N 1.367 122.403 121.223 -0.311 0.000 2.046 120 L HA -0.196 4.144 4.340 0.001 0.000 0.208 120 L C 2.018 178.480 176.870 -0.680 0.000 1.077 120 L CA 1.078 55.548 54.840 -0.617 0.000 0.747 120 L CB -0.595 41.075 42.059 -0.648 0.000 0.896 120 L HN 0.193 nan 8.230 nan 0.000 0.432 121 N N 0.377 118.915 118.700 -0.270 0.000 2.149 121 N HA -0.218 4.522 4.740 0.001 0.000 0.188 121 N C 1.764 177.259 175.510 -0.025 0.000 1.019 121 N CA 1.200 54.222 53.050 -0.046 0.000 0.857 121 N CB -0.191 38.316 38.487 0.033 0.000 0.997 121 N HN 0.349 nan 8.380 nan 0.000 0.426 122 K N 0.796 121.150 120.400 -0.076 0.000 2.148 122 K HA 0.020 4.340 4.320 0.001 0.000 0.204 122 K C 1.915 178.507 176.600 -0.013 0.000 1.050 122 K CA 0.667 56.932 56.287 -0.037 0.000 0.942 122 K CB 0.039 32.501 32.500 -0.064 0.000 0.724 122 K HN 0.085 nan 8.250 nan 0.000 0.446 123 I N 0.292 120.827 120.570 -0.058 0.000 2.333 123 I HA -0.195 3.975 4.170 0.001 0.000 0.246 123 I C 1.781 178.002 176.117 0.173 0.000 1.106 123 I CA 0.553 61.866 61.300 0.022 0.000 1.411 123 I CB -0.218 37.801 38.000 0.033 0.000 1.082 123 I HN 0.035 nan 8.210 nan 0.000 0.420 124 F N 1.332 121.354 119.950 0.120 0.000 2.095 124 F HA -0.245 4.282 4.527 0.001 0.000 0.298 124 F C 2.625 178.466 175.800 0.068 0.000 1.104 124 F CA 1.541 59.604 58.000 0.104 0.000 1.232 124 F CB -1.158 37.906 39.000 0.107 0.000 0.987 124 F HN 0.192 nan 8.300 nan 0.000 0.475 125 E N 0.559 120.910 120.200 0.253 0.000 2.085 125 E HA -0.269 4.081 4.350 0.001 0.000 0.194 125 E C 2.315 178.978 176.600 0.105 0.000 0.994 125 E CA 1.460 57.947 56.400 0.145 0.000 0.801 125 E CB -0.148 29.612 29.700 0.101 0.000 0.743 125 E HN 0.365 nan 8.360 nan 0.000 0.453 126 K N -0.070 120.387 120.400 0.095 0.000 2.097 126 K HA -0.135 4.185 4.320 0.001 0.000 0.205 126 K C 1.730 178.371 176.600 0.068 0.000 1.050 126 K CA 0.904 57.231 56.287 0.066 0.000 0.938 126 K CB 0.084 32.613 32.500 0.049 0.000 0.718 126 K HN 0.113 nan 8.250 nan 0.000 0.442 127 L N 0.180 121.462 121.223 0.098 0.000 2.591 127 L HA 0.206 4.546 4.340 0.001 0.000 0.228 127 L C 0.846 177.758 176.870 0.070 0.000 1.133 127 L CA 1.048 55.937 54.840 0.083 0.000 0.880 127 L CB 0.067 42.191 42.059 0.108 0.000 1.033 127 L HN 0.413 nan 8.230 nan 0.000 0.450 128 G N -0.099 108.747 108.800 0.077 0.000 2.289 128 G HA2 -0.291 3.670 3.960 0.001 0.000 0.280 128 G HA3 -0.291 3.670 3.960 0.001 0.000 0.280 128 G C 0.139 175.065 174.900 0.044 0.000 1.089 128 G CA 0.462 45.595 45.100 0.055 0.000 0.939 128 G HN 0.264 nan 8.290 nan 0.000 0.499 129 M N 0.000 119.637 119.600 0.062 0.000 2.572 129 M HA 0.000 4.480 4.480 0.001 0.000 0.227 129 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 129 M CB 0.000 32.568 32.600 -0.054 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411