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 3fcv_1_A DATA FIRST_RESID 1 DATA SEQUENCE LQRTLVLIKP DAFERSLVAE IMGRIEKKNF KIVSMKFWSK APRNLIEQHY DATA SEQUENCE KEHSEQSYFN DLCDFMVSGP IISIVYEGTD AISKIRRLQG NTNPLASAPG DATA SEQUENCE TIRGDLANDI GENLIHASDS EDSAVDEISI WFPE 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.905 176.870 0.058 0.000 1.165 1 L CA 0.000 54.874 54.840 0.056 0.000 0.813 1 L CB 0.000 42.087 42.059 0.046 0.000 0.961 2 Q N 3.011 122.854 119.800 0.072 0.000 2.204 2 Q HA 0.714 5.054 4.340 0.000 0.000 0.254 2 Q C -0.735 175.302 176.000 0.061 0.000 0.981 2 Q CA -0.929 54.909 55.803 0.058 0.000 0.897 2 Q CB 2.297 31.066 28.738 0.052 0.000 1.273 2 Q HN 0.428 nan 8.270 nan 0.000 0.464 3 R N 0.331 120.856 120.500 0.042 0.000 2.534 3 R HA 0.525 4.865 4.340 0.000 0.000 0.301 3 R C -0.925 175.393 176.300 0.031 0.000 0.961 3 R CA -0.431 55.690 56.100 0.034 0.000 0.871 3 R CB 2.207 32.517 30.300 0.017 0.000 1.170 3 R HN 0.461 nan 8.270 nan 0.000 0.446 4 T N 2.370 116.941 114.554 0.029 0.000 2.907 4 T HA 0.348 4.698 4.350 0.000 0.000 0.292 4 T C -1.256 173.487 174.700 0.072 0.000 1.043 4 T CA -0.689 61.434 62.100 0.038 0.000 1.003 4 T CB 1.219 70.081 68.868 -0.010 0.000 1.084 4 T HN 0.217 nan 8.240 nan 0.000 0.483 5 L N 5.285 126.580 121.223 0.120 0.000 2.289 5 L HA 0.725 5.065 4.340 0.000 0.000 0.285 5 L C -1.163 175.819 176.870 0.187 0.000 1.049 5 L CA -0.353 54.592 54.840 0.175 0.000 0.804 5 L CB 1.058 43.285 42.059 0.280 0.000 1.195 5 L HN 0.488 nan 8.230 nan 0.000 0.428 6 V N 6.416 126.415 119.914 0.142 0.000 2.656 6 V HA 0.484 4.604 4.120 0.000 0.000 0.307 6 V C -0.182 175.926 176.094 0.023 0.000 1.051 6 V CA -0.643 61.743 62.300 0.144 0.000 0.893 6 V CB 2.363 34.328 31.823 0.238 0.000 0.999 6 V HN 0.605 nan 8.190 nan 0.000 0.426 7 L N 5.284 126.515 121.223 0.012 0.000 2.333 7 L HA 0.565 4.906 4.340 0.000 0.000 0.280 7 L C -0.750 176.099 176.870 -0.035 0.000 1.004 7 L CA -0.694 54.045 54.840 -0.169 0.000 0.820 7 L CB 1.884 43.703 42.059 -0.400 0.000 1.247 7 L HN 0.405 nan 8.230 nan 0.000 0.416 8 I N 3.612 124.171 120.570 -0.017 0.000 2.322 8 I HA 0.210 4.380 4.170 0.000 0.000 0.292 8 I C 0.513 176.684 176.117 0.090 0.000 1.060 8 I CA -0.235 61.086 61.300 0.034 0.000 1.309 8 I CB 0.506 38.515 38.000 0.016 0.000 1.415 8 I HN 0.585 nan 8.210 nan 0.000 0.492 9 K N 7.647 128.093 120.400 0.077 0.000 2.138 9 K HA 0.241 4.561 4.320 0.000 0.000 0.251 9 K C -1.444 175.244 176.600 0.146 0.000 1.015 9 K CA -1.323 54.996 56.287 0.052 0.000 0.917 9 K CB 0.400 32.971 32.500 0.119 0.000 1.021 9 K HN 0.184 nan 8.250 nan 0.000 0.485 10 P HA -0.208 nan 4.420 nan 0.000 0.219 10 P C 0.368 177.810 177.300 0.236 0.000 1.146 10 P CA 1.329 64.458 63.100 0.048 0.000 0.808 10 P CB 0.058 31.571 31.700 -0.313 0.000 0.779 11 D N -0.624 119.965 120.400 0.316 0.000 2.269 11 D HA -0.079 4.561 4.640 0.000 0.000 0.208 11 D C 1.708 178.115 176.300 0.179 0.000 0.963 11 D CA 1.081 55.265 54.000 0.307 0.000 0.864 11 D CB -0.952 40.053 40.800 0.342 0.000 0.936 11 D HN 0.111 nan 8.370 nan 0.000 0.505 12 A N 0.342 123.243 122.820 0.134 0.000 1.898 12 A HA -0.025 4.295 4.320 0.000 0.000 0.216 12 A C 1.997 179.536 177.584 -0.074 0.000 1.181 12 A CA 0.806 52.826 52.037 -0.029 0.000 0.620 12 A CB -1.002 17.898 19.000 -0.166 0.000 0.819 12 A HN 0.183 nan 8.150 nan 0.000 0.442 13 F N -0.165 119.824 119.950 0.065 0.000 2.146 13 F HA -0.070 4.457 4.527 0.000 0.000 0.298 13 F C 2.356 178.193 175.800 0.062 0.000 1.096 13 F CA 1.522 59.565 58.000 0.070 0.000 1.275 13 F CB -0.384 38.665 39.000 0.080 0.000 1.008 13 F HN 0.292 nan 8.300 nan 0.000 0.480 14 E N 0.785 121.134 120.200 0.248 0.000 2.110 14 E HA -0.159 4.191 4.350 0.000 0.000 0.193 14 E C 1.824 178.489 176.600 0.107 0.000 0.988 14 E CA 1.399 57.895 56.400 0.159 0.000 0.804 14 E CB -0.076 29.713 29.700 0.147 0.000 0.745 14 E HN 0.263 nan 8.360 nan 0.000 0.458 15 R N -0.668 119.885 120.500 0.088 0.000 2.334 15 R HA 0.251 4.591 4.340 0.000 0.000 0.216 15 R C -0.131 176.188 176.300 0.030 0.000 0.905 15 R CA 0.649 56.780 56.100 0.052 0.000 1.064 15 R CB 0.424 30.749 30.300 0.042 0.000 1.046 15 R HN -0.043 nan 8.270 nan 0.000 0.508 16 S N 0.591 116.309 115.700 0.029 0.000 3.783 16 S HA -0.119 4.351 4.470 0.000 0.000 0.360 16 S C 0.326 174.907 174.600 -0.031 0.000 1.006 16 S CA 0.377 58.578 58.200 0.003 0.000 1.115 16 S CB -1.426 61.786 63.200 0.020 0.000 0.893 16 S HN 0.378 nan 8.310 nan 0.000 0.475 17 L N -0.445 120.740 121.223 -0.063 0.000 2.857 17 L HA 0.185 4.525 4.340 0.000 0.000 0.249 17 L C 1.881 178.684 176.870 -0.110 0.000 1.172 17 L CA -0.089 54.713 54.840 -0.064 0.000 0.980 17 L CB 0.237 42.273 42.059 -0.038 0.000 1.299 17 L HN 0.324 nan 8.230 nan 0.000 0.535 18 V N 0.780 120.578 119.914 -0.193 0.000 2.233 18 V HA -0.356 3.764 4.120 0.000 0.000 0.247 18 V C 2.737 178.762 176.094 -0.115 0.000 1.050 18 V CA 2.352 64.499 62.300 -0.256 0.000 1.010 18 V CB -0.677 30.904 31.823 -0.403 0.000 0.637 18 V HN 0.577 nan 8.190 nan 0.000 0.444 19 A N -0.242 122.534 122.820 -0.073 0.000 1.933 19 A HA -0.251 4.069 4.320 0.000 0.000 0.218 19 A C 2.171 179.744 177.584 -0.018 0.000 1.175 19 A CA 2.010 54.030 52.037 -0.028 0.000 0.628 19 A CB -0.541 18.449 19.000 -0.017 0.000 0.814 19 A HN 0.617 nan 8.150 nan 0.000 0.444 20 E N 0.575 120.758 120.200 -0.028 0.000 2.038 20 E HA -0.191 4.159 4.350 0.000 0.000 0.195 20 E C 1.674 178.264 176.600 -0.016 0.000 1.000 20 E CA 1.904 58.292 56.400 -0.019 0.000 0.803 20 E CB -0.437 29.250 29.700 -0.021 0.000 0.750 20 E HN 0.640 nan 8.360 nan 0.000 0.448 21 I N -0.148 120.407 120.570 -0.024 0.000 2.202 21 I HA -0.266 3.904 4.170 0.000 0.000 0.242 21 I C 2.569 178.685 176.117 -0.001 0.000 1.091 21 I CA 1.315 62.605 61.300 -0.017 0.000 1.368 21 I CB -0.308 37.678 38.000 -0.023 0.000 1.058 21 I HN 0.209 nan 8.210 nan 0.000 0.410 22 M N 0.264 119.877 119.600 0.021 0.000 2.229 22 M HA -0.081 4.399 4.480 0.000 0.000 0.264 22 M C 2.304 178.635 176.300 0.052 0.000 1.063 22 M CA 1.729 57.073 55.300 0.074 0.000 1.114 22 M CB -0.711 31.949 32.600 0.101 0.000 1.387 22 M HN 0.359 nan 8.290 nan 0.000 0.420 23 G N 0.179 108.994 108.800 0.025 0.000 2.421 23 G HA2 -0.158 3.802 3.960 0.000 0.000 0.217 23 G HA3 -0.158 3.802 3.960 0.000 0.000 0.217 23 G C 1.656 176.560 174.900 0.008 0.000 1.143 23 G CA 0.348 45.460 45.100 0.019 0.000 0.784 23 G HN 0.368 nan 8.290 nan 0.000 0.541 24 R N -0.257 120.240 120.500 -0.004 0.000 2.092 24 R HA 0.097 4.437 4.340 0.000 0.000 0.231 24 R C 2.453 178.745 176.300 -0.013 0.000 1.119 24 R CA 0.943 57.037 56.100 -0.010 0.000 0.970 24 R CB -0.258 30.033 30.300 -0.016 0.000 0.864 24 R HN 0.393 nan 8.270 nan 0.000 0.440 25 I N 0.034 120.576 120.570 -0.047 0.000 2.406 25 I HA -0.177 3.993 4.170 0.000 0.000 0.249 25 I C 2.476 178.594 176.117 0.003 0.000 1.122 25 I CA 0.970 62.214 61.300 -0.094 0.000 1.431 25 I CB -0.233 37.511 38.000 -0.427 0.000 1.087 25 I HN 0.232 nan 8.210 nan 0.000 0.424 26 E N 1.793 122.006 120.200 0.023 0.000 2.077 26 E HA -0.242 4.109 4.350 0.000 0.000 0.193 26 E C 2.072 178.687 176.600 0.025 0.000 0.989 26 E CA 1.294 57.732 56.400 0.064 0.000 0.800 26 E CB 0.131 29.876 29.700 0.075 0.000 0.746 26 E HN 0.366 nan 8.360 nan 0.000 0.452 27 K N 0.251 120.657 120.400 0.009 0.000 2.209 27 K HA -0.153 4.167 4.320 0.000 0.000 0.204 27 K C 2.050 178.629 176.600 -0.035 0.000 1.048 27 K CA 1.073 57.354 56.287 -0.011 0.000 0.940 27 K CB -0.014 32.481 32.500 -0.008 0.000 0.729 27 K HN -0.112 nan 8.250 nan 0.000 0.451 28 K N 1.071 121.454 120.400 -0.028 0.000 2.439 28 K HA -0.110 4.210 4.320 0.000 0.000 0.197 28 K C 0.081 176.525 176.600 -0.261 0.000 1.041 28 K CA 0.604 56.840 56.287 -0.086 0.000 0.970 28 K CB -0.038 32.490 32.500 0.047 0.000 0.773 28 K HN 0.058 nan 8.250 nan 0.000 0.479 29 N N -1.305 117.290 118.700 -0.175 0.000 2.921 29 N HA -0.180 4.560 4.740 0.000 0.000 0.248 29 N C -1.450 173.898 175.510 -0.269 0.000 1.118 29 N CA 0.416 53.348 53.050 -0.198 0.000 0.740 29 N CB -1.865 36.492 38.487 -0.217 0.000 1.091 29 N HN 0.163 nan 8.380 nan 0.000 0.553 30 F N 0.965 120.904 119.950 -0.018 0.000 2.394 30 F HA 0.435 4.962 4.527 -0.000 0.000 0.340 30 F C 1.146 177.029 175.800 0.139 0.000 1.105 30 F CA -0.404 57.611 58.000 0.025 0.000 1.124 30 F CB 0.901 39.850 39.000 -0.085 0.000 1.145 30 F HN -0.315 nan 8.300 nan 0.000 0.505 31 K N 4.362 124.975 120.400 0.356 0.000 2.183 31 K HA 0.417 4.737 4.320 0.000 0.000 0.274 31 K C -0.389 176.347 176.600 0.228 0.000 1.009 31 K CA -0.420 56.010 56.287 0.238 0.000 0.888 31 K CB 1.704 34.281 32.500 0.129 0.000 1.078 31 K HN 0.583 nan 8.250 nan 0.000 0.459 32 I N 3.047 123.692 120.570 0.126 0.000 2.517 32 I HA -0.084 4.086 4.170 0.000 0.000 0.285 32 I C 1.367 177.441 176.117 -0.071 0.000 1.106 32 I CA -0.063 61.194 61.300 -0.072 0.000 1.402 32 I CB 0.648 38.596 38.000 -0.087 0.000 1.399 32 I HN 0.289 nan 8.210 nan 0.000 0.535 33 V N 4.515 124.348 119.914 -0.135 0.000 2.581 33 V HA 0.062 4.182 4.120 0.000 0.000 0.240 33 V C 0.619 176.608 176.094 -0.176 0.000 1.054 33 V CA 0.999 63.225 62.300 -0.122 0.000 1.076 33 V CB 0.452 32.202 31.823 -0.120 0.000 0.748 33 V HN 0.753 nan 8.190 nan 0.000 0.474 34 S N 0.104 115.625 115.700 -0.298 0.000 2.549 34 S HA 0.771 5.241 4.470 0.000 0.000 0.280 34 S C -0.780 173.689 174.600 -0.219 0.000 1.109 34 S CA -0.340 57.651 58.200 -0.348 0.000 0.905 34 S CB 2.564 65.260 63.200 -0.839 0.000 1.081 34 S HN 0.285 nan 8.310 nan 0.000 0.477 35 M N 2.549 122.197 119.600 0.080 0.000 2.277 35 M HA 0.483 4.963 4.480 0.000 0.000 0.282 35 M C -2.201 174.290 176.300 0.319 0.000 1.074 35 M CA -0.323 55.106 55.300 0.215 0.000 0.954 35 M CB 1.536 34.178 32.600 0.071 0.000 1.672 35 M HN 0.435 nan 8.290 nan 0.000 0.471 36 K N 3.893 124.499 120.400 0.343 0.000 2.443 36 K HA 0.452 4.772 4.320 0.000 0.000 0.252 36 K C -2.002 174.671 176.600 0.122 0.000 0.933 36 K CA -0.409 55.953 56.287 0.126 0.000 0.792 36 K CB 2.319 34.791 32.500 -0.047 0.000 1.185 36 K HN 0.719 nan 8.250 nan 0.000 0.425 37 F N 2.988 122.857 119.950 -0.135 0.000 2.420 37 F HA 0.438 4.965 4.527 -0.000 0.000 0.342 37 F C -1.249 174.402 175.800 -0.249 0.000 1.113 37 F CA -0.475 57.491 58.000 -0.056 0.000 1.059 37 F CB 0.729 39.717 39.000 -0.020 0.000 1.128 37 F HN 0.400 nan 8.300 nan 0.000 0.475 38 W N 5.095 125.862 121.300 -0.889 0.000 2.538 38 W HA 0.333 4.993 4.660 -0.000 0.000 0.322 38 W C 1.004 176.915 176.519 -1.013 0.000 1.028 38 W CA -0.618 56.334 57.345 -0.655 0.000 1.228 38 W CB 1.633 30.898 29.460 -0.326 0.000 1.356 38 W HN 0.620 nan 8.180 nan 0.000 0.452 39 S N 1.800 117.259 115.700 -0.401 0.000 2.399 39 S HA -0.117 4.353 4.470 0.000 0.000 0.231 39 S C 0.337 174.823 174.600 -0.191 0.000 1.022 39 S CA 0.943 59.002 58.200 -0.235 0.000 0.983 39 S CB -0.262 62.946 63.200 0.013 0.000 0.803 39 S HN 0.497 nan 8.310 nan 0.000 0.480 40 K N 0.070 120.422 120.400 -0.081 0.000 2.610 40 K HA 0.673 4.993 4.320 0.000 0.000 0.274 40 K C -0.882 175.732 176.600 0.023 0.000 1.049 40 K CA -0.322 55.926 56.287 -0.065 0.000 0.945 40 K CB 0.833 33.298 32.500 -0.057 0.000 1.313 40 K HN 0.137 nan 8.250 nan 0.000 0.463 41 A N 3.854 126.641 122.820 -0.056 0.000 2.498 41 A HA 0.373 4.693 4.320 0.000 0.000 0.239 41 A C -2.095 175.402 177.584 -0.145 0.000 1.068 41 A CA -0.833 51.102 52.037 -0.170 0.000 0.766 41 A CB -0.523 18.299 19.000 -0.296 0.000 1.003 41 A HN 0.589 nan 8.150 nan 0.000 0.497 42 P HA 0.123 nan 4.420 nan 0.000 0.268 42 P C 0.859 178.060 177.300 -0.166 0.000 1.204 42 P CA -0.285 62.740 63.100 -0.124 0.000 0.768 42 P CB 0.563 32.197 31.700 -0.109 0.000 0.842 43 R N 4.082 124.514 120.500 -0.114 0.000 2.117 43 R HA -0.248 4.092 4.340 0.000 0.000 0.243 43 R C 1.820 178.056 176.300 -0.107 0.000 1.143 43 R CA 1.779 57.815 56.100 -0.106 0.000 0.968 43 R CB -0.426 29.829 30.300 -0.075 0.000 0.863 43 R HN 0.510 nan 8.270 nan 0.000 0.444 44 N N 0.212 118.849 118.700 -0.104 0.000 2.120 44 N HA -0.192 4.548 4.740 0.000 0.000 0.188 44 N C 1.821 177.234 175.510 -0.162 0.000 1.024 44 N CA 1.136 54.129 53.050 -0.094 0.000 0.852 44 N CB -0.004 38.434 38.487 -0.082 0.000 1.003 44 N HN 0.180 nan 8.380 nan 0.000 0.424 45 L N 1.532 122.585 121.223 -0.284 0.000 2.079 45 L HA -0.120 4.220 4.340 0.000 0.000 0.210 45 L C 2.181 178.775 176.870 -0.459 0.000 1.081 45 L CA 1.056 55.591 54.840 -0.508 0.000 0.752 45 L CB -0.427 41.135 42.059 -0.827 0.000 0.896 45 L HN 0.237 nan 8.230 nan 0.000 0.433 46 I N -0.634 119.764 120.570 -0.287 0.000 2.202 46 I HA -0.244 3.926 4.170 0.000 0.000 0.242 46 I C 2.388 178.549 176.117 0.074 0.000 1.091 46 I CA 1.256 62.503 61.300 -0.088 0.000 1.368 46 I CB -1.176 36.794 38.000 -0.049 0.000 1.058 46 I HN 0.391 nan 8.210 nan 0.000 0.410 47 E N 0.297 120.531 120.200 0.057 0.000 2.153 47 E HA -0.234 4.116 4.350 0.000 0.000 0.194 47 E C 2.145 178.883 176.600 0.231 0.000 0.988 47 E CA 0.858 57.404 56.400 0.243 0.000 0.811 47 E CB -0.000 29.835 29.700 0.225 0.000 0.746 47 E HN 0.498 nan 8.360 nan 0.000 0.466 48 Q N -0.161 119.671 119.800 0.054 0.000 2.049 48 Q HA -0.157 4.183 4.340 0.000 0.000 0.198 48 Q C 2.030 178.034 176.000 0.005 0.000 0.971 48 Q CA 1.433 57.236 55.803 0.000 0.000 0.833 48 Q CB -0.642 28.032 28.738 -0.105 0.000 0.896 48 Q HN 0.472 nan 8.270 nan 0.000 0.434 49 H N -0.642 118.335 119.070 -0.155 0.000 2.387 49 H HA -0.147 4.409 4.556 0.000 0.000 0.299 49 H C 0.343 175.541 175.328 -0.217 0.000 1.099 49 H CA 1.545 57.455 56.048 -0.230 0.000 1.315 49 H CB 0.016 29.585 29.762 -0.323 0.000 1.380 49 H HN 0.222 nan 8.280 nan 0.000 0.513 50 Y N 0.440 120.882 120.300 0.236 0.000 2.751 50 Y HA 0.121 4.671 4.550 0.000 0.000 0.289 50 Y C 1.483 177.604 175.900 0.368 0.000 1.110 50 Y CA -0.522 57.777 58.100 0.331 0.000 1.251 50 Y CB 0.371 39.058 38.460 0.378 0.000 1.178 50 Y HN 0.289 nan 8.280 nan 0.000 0.540 51 K N -0.266 120.306 120.400 0.286 0.000 2.281 51 K HA -0.197 4.123 4.320 0.000 0.000 0.203 51 K C 0.896 177.523 176.600 0.046 0.000 1.046 51 K CA 1.793 58.156 56.287 0.126 0.000 0.938 51 K CB -0.107 32.421 32.500 0.047 0.000 0.737 51 K HN 0.424 nan 8.250 nan 0.000 0.458 52 E N 0.502 120.774 120.200 0.119 0.000 2.347 52 E HA -0.090 4.260 4.350 0.000 0.000 0.196 52 E C 0.900 177.405 176.600 -0.158 0.000 1.008 52 E CA 0.621 57.002 56.400 -0.031 0.000 0.852 52 E CB 0.031 29.698 29.700 -0.054 0.000 0.783 52 E HN 0.543 nan 8.360 nan 0.000 0.505 53 H N -0.722 118.376 119.070 0.048 0.000 2.505 53 H HA 0.143 4.699 4.556 0.000 0.000 0.286 53 H C 1.721 176.847 175.328 -0.336 0.000 1.072 53 H CA 0.387 56.432 56.048 -0.006 0.000 1.141 53 H CB 0.616 30.524 29.762 0.243 0.000 1.550 53 H HN 0.126 nan 8.280 nan 0.000 0.547 54 S N 0.498 115.863 115.700 -0.558 0.000 2.423 54 S HA -0.115 4.355 4.470 0.000 0.000 0.231 54 S C 1.513 175.727 174.600 -0.643 0.000 1.014 54 S CA 0.873 58.352 58.200 -1.202 0.000 0.965 54 S CB 0.151 62.861 63.200 -0.817 0.000 0.785 54 S HN 0.256 nan 8.310 nan 0.000 0.495 55 E N 0.889 120.874 120.200 -0.358 0.000 2.447 55 E HA 0.194 4.544 4.350 0.000 0.000 0.195 55 E C 0.306 176.789 176.600 -0.195 0.000 1.028 55 E CA 0.172 56.438 56.400 -0.224 0.000 0.876 55 E CB -0.177 29.426 29.700 -0.162 0.000 0.885 55 E HN 0.564 nan 8.360 nan 0.000 0.500 56 Q N 0.529 120.170 119.800 -0.266 0.000 2.421 56 Q HA 0.048 4.388 4.340 0.000 0.000 0.255 56 Q C 1.369 177.186 176.000 -0.306 0.000 1.013 56 Q CA 0.194 55.777 55.803 -0.368 0.000 0.895 56 Q CB 0.790 29.027 28.738 -0.835 0.000 1.271 56 Q HN 0.128 nan 8.270 nan 0.000 0.460 57 S N 0.409 115.986 115.700 -0.206 0.000 2.489 57 S HA -0.121 4.349 4.470 0.000 0.000 0.228 57 S C 1.331 175.937 174.600 0.010 0.000 0.995 57 S CA 0.820 58.990 58.200 -0.050 0.000 0.934 57 S CB -0.317 62.898 63.200 0.024 0.000 0.771 57 S HN 0.660 nan 8.310 nan 0.000 0.522 58 Y N -1.213 119.142 120.300 0.092 0.000 2.482 58 Y HA 0.434 4.984 4.550 0.000 0.000 0.270 58 Y C 1.596 177.540 175.900 0.073 0.000 1.152 58 Y CA -1.334 56.800 58.100 0.056 0.000 1.292 58 Y CB -0.896 37.574 38.460 0.017 0.000 1.070 58 Y HN 0.187 nan 8.280 nan 0.000 0.528 59 F N 2.140 121.962 119.950 -0.213 0.000 2.063 59 F HA -0.346 4.181 4.527 0.000 0.000 0.298 59 F C 2.340 178.144 175.800 0.007 0.000 1.109 59 F CA 2.394 60.334 58.000 -0.099 0.000 1.212 59 F CB -0.324 38.601 39.000 -0.124 0.000 0.973 59 F HN 0.246 nan 8.300 nan 0.000 0.480 60 N N -0.252 118.427 118.700 -0.036 0.000 2.216 60 N HA -0.183 4.557 4.740 0.000 0.000 0.183 60 N C 1.298 176.753 175.510 -0.092 0.000 1.017 60 N CA 1.340 54.318 53.050 -0.121 0.000 0.861 60 N CB -0.148 38.344 38.487 0.008 0.000 0.986 60 N HN 0.302 nan 8.380 nan 0.000 0.428 61 D N 1.081 121.476 120.400 -0.009 0.000 2.117 61 D HA -0.132 4.508 4.640 0.000 0.000 0.198 61 D C 1.975 178.289 176.300 0.024 0.000 0.982 61 D CA 0.356 54.366 54.000 0.017 0.000 0.828 61 D CB -0.335 40.490 40.800 0.041 0.000 0.967 61 D HN 0.204 nan 8.370 nan 0.000 0.464 62 L N 0.721 121.946 121.223 0.003 0.000 1.989 62 L HA -0.197 4.143 4.340 0.000 0.000 0.211 62 L C 2.170 179.006 176.870 -0.057 0.000 1.071 62 L CA 1.747 56.574 54.840 -0.022 0.000 0.749 62 L CB -0.712 41.288 42.059 -0.099 0.000 0.890 62 L HN 0.066 nan 8.230 nan 0.000 0.431 63 C N -0.147 119.022 119.300 -0.218 0.000 2.425 63 C HA -0.119 4.341 4.460 0.000 0.000 0.277 63 C C 2.329 177.255 174.990 -0.106 0.000 1.280 63 C CA 0.666 59.558 59.018 -0.210 0.000 1.744 63 C CB -1.240 26.267 27.740 -0.388 0.000 1.989 63 C HN 0.597 nan 8.230 nan 0.000 0.491 64 D N 0.199 120.560 120.400 -0.064 0.000 2.117 64 D HA -0.133 4.507 4.640 0.000 0.000 0.197 64 D C 1.735 178.054 176.300 0.033 0.000 0.987 64 D CA 1.110 55.101 54.000 -0.016 0.000 0.829 64 D CB -0.567 40.237 40.800 0.007 0.000 0.961 64 D HN 0.601 nan 8.370 nan 0.000 0.460 65 F N 0.624 120.537 119.950 -0.062 0.000 2.186 65 F HA -0.135 4.392 4.527 0.000 0.000 0.299 65 F C 2.012 177.792 175.800 -0.034 0.000 1.090 65 F CA 0.923 58.898 58.000 -0.042 0.000 1.307 65 F CB 0.023 38.997 39.000 -0.044 0.000 1.019 65 F HN -0.195 nan 8.300 nan 0.000 0.489 66 M N 0.755 120.160 119.600 -0.324 0.000 2.557 66 M HA 0.010 4.490 4.480 0.000 0.000 0.259 66 M C 1.634 177.754 176.300 -0.299 0.000 1.086 66 M CA 0.920 55.978 55.300 -0.404 0.000 1.096 66 M CB -0.815 31.710 32.600 -0.125 0.000 1.424 66 M HN 0.285 nan 8.290 nan 0.000 0.488 67 V N -2.896 116.890 119.914 -0.214 0.000 3.427 67 V HA 0.191 4.311 4.120 0.000 0.000 0.305 67 V C 1.622 177.631 176.094 -0.142 0.000 1.412 67 V CA 0.608 62.811 62.300 -0.163 0.000 1.086 67 V CB -0.772 30.983 31.823 -0.114 0.000 0.964 67 V HN 0.381 nan 8.190 nan 0.000 0.439 68 S N -0.206 115.395 115.700 -0.165 0.000 2.562 68 S HA 0.550 5.020 4.470 0.000 0.000 0.221 68 S C 0.902 175.442 174.600 -0.100 0.000 0.975 68 S CA 0.588 58.733 58.200 -0.092 0.000 0.918 68 S CB 0.121 63.310 63.200 -0.019 0.000 0.772 68 S HN 1.217 nan 8.310 nan 0.000 0.531 69 G N 0.427 109.124 108.800 -0.171 0.000 2.606 69 G HA2 0.575 4.535 3.960 0.000 0.000 0.300 69 G HA3 0.575 4.535 3.960 0.000 0.000 0.300 69 G C -3.568 171.151 174.900 -0.302 0.000 1.360 69 G CA -1.329 43.663 45.100 -0.179 0.000 0.783 69 G HN 0.057 nan 8.290 nan 0.000 0.484 70 P HA 0.496 nan 4.420 nan 0.000 0.270 70 P C -0.533 176.337 177.300 -0.717 0.000 1.223 70 P CA -0.077 62.526 63.100 -0.829 0.000 0.785 70 P CB 0.866 31.760 31.700 -1.343 0.000 0.923 71 I N 1.339 121.587 120.570 -0.538 0.000 2.722 71 I HA 0.370 4.541 4.170 0.000 0.000 0.295 71 I C -0.488 175.621 176.117 -0.013 0.000 1.161 71 I CA -0.732 60.473 61.300 -0.157 0.000 1.032 71 I CB 2.060 39.887 38.000 -0.289 0.000 1.244 71 I HN 0.111 nan 8.210 nan 0.000 0.421 72 I N 4.578 125.255 120.570 0.179 0.000 2.355 72 I HA 0.236 4.406 4.170 0.000 0.000 0.288 72 I C -0.011 176.110 176.117 0.007 0.000 0.999 72 I CA -0.339 61.085 61.300 0.208 0.000 1.163 72 I CB 1.755 39.946 38.000 0.319 0.000 1.316 72 I HN 0.525 nan 8.210 nan 0.000 0.454 73 S N 7.504 123.213 115.700 0.015 0.000 2.499 73 S HA 0.770 5.240 4.470 0.000 0.000 0.279 73 S C -0.534 174.193 174.600 0.212 0.000 1.219 73 S CA -0.641 57.502 58.200 -0.095 0.000 1.062 73 S CB 1.207 64.254 63.200 -0.256 0.000 0.978 73 S HN 0.452 nan 8.310 nan 0.000 0.489 74 I N 2.088 122.717 120.570 0.097 0.000 2.619 74 I HA 0.355 4.525 4.170 0.000 0.000 0.292 74 I C -1.088 174.918 176.117 -0.185 0.000 1.100 74 I CA -1.226 60.023 61.300 -0.086 0.000 1.043 74 I CB 2.365 40.154 38.000 -0.351 0.000 1.239 74 I HN 0.359 nan 8.210 nan 0.000 0.420 75 V N 6.074 125.774 119.914 -0.357 0.000 2.333 75 V HA 0.317 4.437 4.120 0.000 0.000 0.274 75 V C -0.656 175.249 176.094 -0.315 0.000 1.028 75 V CA -0.406 61.716 62.300 -0.297 0.000 0.851 75 V CB 0.522 32.115 31.823 -0.383 0.000 1.000 75 V HN 0.428 nan 8.190 nan 0.000 0.456 76 Y N 2.874 123.134 120.300 -0.067 0.000 2.352 76 Y HA 0.528 5.078 4.550 0.000 0.000 0.326 76 Y C 0.523 176.411 175.900 -0.021 0.000 1.166 76 Y CA -0.278 57.793 58.100 -0.048 0.000 1.182 76 Y CB 1.437 39.817 38.460 -0.134 0.000 1.216 76 Y HN 0.578 nan 8.280 nan 0.000 0.474 77 E N 1.296 121.643 120.200 0.244 0.000 2.248 77 E HA 0.694 5.045 4.350 0.000 0.000 0.267 77 E C -0.857 175.931 176.600 0.314 0.000 0.877 77 E CA -0.640 55.876 56.400 0.193 0.000 0.759 77 E CB 1.868 31.633 29.700 0.107 0.000 1.182 77 E HN 0.877 nan 8.360 nan 0.000 0.418 78 G N 1.366 110.336 108.800 0.283 0.000 2.325 78 G HA2 0.101 4.061 3.960 0.000 0.000 0.297 78 G HA3 0.101 4.061 3.960 0.000 0.000 0.297 78 G C -1.085 173.956 174.900 0.234 0.000 1.448 78 G CA -0.825 44.451 45.100 0.292 0.000 0.838 78 G HN 0.362 nan 8.290 nan 0.000 0.579 79 T N 1.921 116.563 114.554 0.145 0.000 2.784 79 T HA 0.358 4.708 4.350 0.000 0.000 0.291 79 T C 0.211 175.001 174.700 0.151 0.000 0.942 79 T CA 1.157 63.321 62.100 0.106 0.000 1.161 79 T CB 0.360 69.256 68.868 0.047 0.000 0.885 79 T HN 0.666 nan 8.240 nan 0.000 0.534 80 D N 1.252 121.723 120.400 0.118 0.000 2.870 80 D HA -0.230 4.410 4.640 0.000 0.000 0.228 80 D C 1.317 177.696 176.300 0.130 0.000 1.147 80 D CA 0.846 54.908 54.000 0.104 0.000 0.757 80 D CB -1.186 39.666 40.800 0.087 0.000 1.091 80 D HN 0.729 nan 8.370 nan 0.000 0.429 81 A N -0.016 122.894 122.820 0.149 0.000 1.948 81 A HA -0.208 4.112 4.320 0.000 0.000 0.220 81 A C 2.404 179.903 177.584 -0.142 0.000 1.177 81 A CA 1.630 53.663 52.037 -0.006 0.000 0.636 81 A CB -0.371 18.607 19.000 -0.036 0.000 0.815 81 A HN 0.504 nan 8.150 nan 0.000 0.449 82 I N 0.360 120.901 120.570 -0.048 0.000 2.142 82 I HA -0.268 3.902 4.170 0.000 0.000 0.240 82 I C 2.953 179.039 176.117 -0.051 0.000 1.078 82 I CA 1.805 63.074 61.300 -0.051 0.000 1.343 82 I CB -0.373 37.621 38.000 -0.010 0.000 1.046 82 I HN 0.537 nan 8.210 nan 0.000 0.405 83 S N 0.690 116.381 115.700 -0.015 0.000 2.387 83 S HA -0.109 4.361 4.470 0.000 0.000 0.226 83 S C 1.947 176.544 174.600 -0.005 0.000 1.026 83 S CA 0.579 58.776 58.200 -0.005 0.000 0.972 83 S CB -0.313 62.896 63.200 0.014 0.000 0.814 83 S HN 0.350 nan 8.310 nan 0.000 0.477 84 K N 1.152 121.563 120.400 0.019 0.000 2.026 84 K HA 0.107 4.427 4.320 0.000 0.000 0.208 84 K C 2.086 178.678 176.600 -0.014 0.000 1.048 84 K CA 1.698 58.022 56.287 0.063 0.000 0.929 84 K CB -0.456 32.191 32.500 0.246 0.000 0.713 84 K HN 0.395 nan 8.250 nan 0.000 0.439 85 I N 0.989 121.463 120.570 -0.160 0.000 2.493 85 I HA -0.225 3.945 4.170 0.000 0.000 0.254 85 I C 2.340 178.380 176.117 -0.129 0.000 1.160 85 I CA 0.780 61.942 61.300 -0.231 0.000 1.445 85 I CB -0.209 37.545 38.000 -0.411 0.000 1.086 85 I HN 0.154 nan 8.210 nan 0.000 0.433 86 R N 1.006 121.449 120.500 -0.095 0.000 2.081 86 R HA -0.103 4.237 4.340 0.000 0.000 0.235 86 R C 2.299 178.575 176.300 -0.040 0.000 1.131 86 R CA 1.262 57.322 56.100 -0.065 0.000 0.960 86 R CB -0.529 29.743 30.300 -0.048 0.000 0.856 86 R HN 0.426 nan 8.270 nan 0.000 0.436 87 R N 0.324 120.809 120.500 -0.025 0.000 2.115 87 R HA 0.025 4.365 4.340 0.000 0.000 0.230 87 R C 2.439 178.732 176.300 -0.011 0.000 1.111 87 R CA 0.783 56.877 56.100 -0.010 0.000 0.976 87 R CB -0.266 30.037 30.300 0.004 0.000 0.870 87 R HN 0.174 nan 8.270 nan 0.000 0.445 88 L N 0.663 121.876 121.223 -0.017 0.000 2.093 88 L HA -0.200 4.140 4.340 0.000 0.000 0.208 88 L C 2.828 179.681 176.870 -0.028 0.000 1.085 88 L CA 1.304 56.133 54.840 -0.019 0.000 0.755 88 L CB -0.500 41.544 42.059 -0.025 0.000 0.904 88 L HN 0.311 nan 8.230 nan 0.000 0.435 89 Q N 0.403 120.179 119.800 -0.040 0.000 2.030 89 Q HA -0.053 4.287 4.340 0.000 0.000 0.204 89 Q C 0.799 176.787 176.000 -0.019 0.000 0.986 89 Q CA 1.250 57.032 55.803 -0.034 0.000 0.843 89 Q CB 0.082 28.793 28.738 -0.046 0.000 0.904 89 Q HN 0.460 nan 8.270 nan 0.000 0.420 90 G N 0.884 109.674 108.800 -0.017 0.000 2.662 90 G HA2 -0.238 3.723 3.960 0.000 0.000 0.686 90 G HA3 -0.238 3.723 3.960 0.000 0.000 0.686 90 G C -0.951 173.944 174.900 -0.008 0.000 1.271 90 G CA -0.217 44.877 45.100 -0.011 0.000 0.816 90 G HN 0.539 nan 8.290 nan 0.000 0.608 91 N N -0.495 118.202 118.700 -0.006 0.000 2.374 91 N HA 0.087 4.827 4.740 0.000 0.000 0.241 91 N C 1.891 177.398 175.510 -0.006 0.000 1.262 91 N CA 0.795 53.843 53.050 -0.003 0.000 0.880 91 N CB 0.405 38.890 38.487 -0.003 0.000 1.105 91 N HN 0.610 nan 8.380 nan 0.000 0.438 92 T N 0.680 115.232 114.554 -0.003 0.000 2.867 92 T HA -0.110 4.240 4.350 0.000 0.000 0.268 92 T C 0.903 175.584 174.700 -0.032 0.000 1.057 92 T CA 0.684 62.775 62.100 -0.014 0.000 1.136 92 T CB -0.185 68.675 68.868 -0.013 0.000 0.874 92 T HN 0.477 nan 8.240 nan 0.000 0.466 93 N N 1.746 120.431 118.700 -0.025 0.000 2.472 93 N HA 0.126 4.866 4.740 0.000 0.000 0.277 93 N C -2.273 173.221 175.510 -0.026 0.000 1.081 93 N CA -1.977 51.054 53.050 -0.031 0.000 0.973 93 N CB 1.906 40.380 38.487 -0.022 0.000 1.105 93 N HN -0.053 nan 8.380 nan 0.000 0.470 94 P HA 0.014 nan 4.420 nan 0.000 0.226 94 P C 1.040 178.328 177.300 -0.020 0.000 1.153 94 P CA 0.855 63.938 63.100 -0.027 0.000 0.777 94 P CB 0.342 32.021 31.700 -0.034 0.000 0.794 95 L N -2.270 118.942 121.223 -0.019 0.000 2.591 95 L HA 0.167 4.507 4.340 0.000 0.000 0.228 95 L C 1.854 178.718 176.870 -0.010 0.000 1.133 95 L CA 0.588 55.420 54.840 -0.014 0.000 0.880 95 L CB -0.318 41.733 42.059 -0.013 0.000 1.033 95 L HN -0.010 nan 8.230 nan 0.000 0.450 96 A N -1.137 121.677 122.820 -0.010 0.000 1.977 96 A HA 0.106 4.426 4.320 0.000 0.000 0.197 96 A C 1.118 178.698 177.584 -0.007 0.000 1.554 96 A CA 0.267 52.300 52.037 -0.007 0.000 1.037 96 A CB 0.042 19.039 19.000 -0.005 0.000 1.083 96 A HN 0.255 nan 8.150 nan 0.000 0.471 97 S N 1.311 117.005 115.700 -0.009 0.000 2.596 97 S HA 0.453 4.923 4.470 0.000 0.000 0.298 97 S C 0.381 174.977 174.600 -0.008 0.000 1.255 97 S CA -0.009 58.186 58.200 -0.009 0.000 1.083 97 S CB 0.280 63.473 63.200 -0.011 0.000 0.837 97 S HN 1.257 nan 8.310 nan 0.000 0.499 98 A N 5.094 127.911 122.820 -0.006 0.000 2.388 98 A HA 0.611 4.931 4.320 0.000 0.000 0.257 98 A C -2.286 175.295 177.584 -0.006 0.000 1.095 98 A CA -1.919 50.115 52.037 -0.005 0.000 0.791 98 A CB -0.375 18.622 19.000 -0.004 0.000 1.029 98 A HN 0.688 nan 8.150 nan 0.000 0.489 99 P HA 0.287 nan 4.420 nan 0.000 0.265 99 P C 1.033 178.330 177.300 -0.005 0.000 1.193 99 P CA 1.759 64.856 63.100 -0.005 0.000 0.765 99 P CB 0.789 32.486 31.700 -0.005 0.000 0.823 100 G N 1.298 110.094 108.800 -0.005 0.000 2.259 100 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 100 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 100 G C 0.380 175.277 174.900 -0.005 0.000 1.001 100 G CA 0.241 45.338 45.100 -0.005 0.000 0.627 100 G HN 0.819 nan 8.290 nan 0.000 0.501 101 T N -0.914 113.636 114.554 -0.006 0.000 2.881 101 T HA 0.731 5.081 4.350 0.000 0.000 0.278 101 T C 1.734 176.429 174.700 -0.009 0.000 0.982 101 T CA -0.099 61.996 62.100 -0.008 0.000 0.989 101 T CB 1.603 70.466 68.868 -0.008 0.000 1.058 101 T HN 0.213 nan 8.240 nan 0.000 0.529 102 I N 0.472 121.035 120.570 -0.012 0.000 2.142 102 I HA -0.130 4.041 4.170 0.000 0.000 0.240 102 I C 3.132 179.244 176.117 -0.008 0.000 1.078 102 I CA 1.323 62.616 61.300 -0.011 0.000 1.343 102 I CB -0.310 37.681 38.000 -0.014 0.000 1.046 102 I HN 0.669 nan 8.210 nan 0.000 0.405 103 R N 0.533 121.028 120.500 -0.007 0.000 2.075 103 R HA -0.080 4.260 4.340 0.000 0.000 0.232 103 R C 2.407 178.701 176.300 -0.009 0.000 1.126 103 R CA 1.340 57.436 56.100 -0.007 0.000 0.963 103 R CB -0.719 29.577 30.300 -0.007 0.000 0.858 103 R HN 0.452 nan 8.270 nan 0.000 0.435 104 G N 0.812 109.606 108.800 -0.009 0.000 2.432 104 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 104 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 104 G C 0.827 175.722 174.900 -0.008 0.000 1.135 104 G CA 0.996 46.091 45.100 -0.009 0.000 0.767 104 G HN 0.221 nan 8.290 nan 0.000 0.550 105 D N -0.486 119.910 120.400 -0.008 0.000 2.277 105 D HA 0.139 4.779 4.640 0.000 0.000 0.209 105 D C 2.386 178.682 176.300 -0.007 0.000 0.970 105 D CA 0.417 54.413 54.000 -0.007 0.000 0.874 105 D CB 0.371 41.167 40.800 -0.007 0.000 0.982 105 D HN 0.366 nan 8.370 nan 0.000 0.504 106 L N -0.598 120.621 121.223 -0.007 0.000 2.766 106 L HA 0.394 4.734 4.340 0.000 0.000 0.241 106 L C 0.788 177.655 176.870 -0.006 0.000 1.080 106 L CA -0.131 54.706 54.840 -0.005 0.000 0.909 106 L CB 0.423 42.480 42.059 -0.004 0.000 1.277 106 L HN -0.200 nan 8.230 nan 0.000 0.510 107 A N 0.431 123.246 122.820 -0.008 0.000 2.310 107 A HA 0.445 4.765 4.320 0.000 0.000 0.299 107 A C 0.223 177.793 177.584 -0.023 0.000 1.147 107 A CA -0.058 51.971 52.037 -0.014 0.000 0.818 107 A CB 0.557 19.549 19.000 -0.013 0.000 1.096 107 A HN 0.196 nan 8.150 nan 0.000 0.495 108 N N -0.079 118.602 118.700 -0.032 0.000 2.143 108 N HA 0.143 4.884 4.740 0.000 0.000 0.229 108 N C -1.209 174.270 175.510 -0.051 0.000 1.294 108 N CA 0.046 53.075 53.050 -0.035 0.000 0.883 108 N CB 0.512 38.982 38.487 -0.028 0.000 1.148 108 N HN 0.772 nan 8.380 nan 0.000 0.511 109 D N -0.958 119.400 120.400 -0.070 0.000 2.645 109 D HA 0.279 4.919 4.640 0.000 0.000 0.228 109 D C 0.461 176.694 176.300 -0.112 0.000 1.148 109 D CA -0.599 53.342 54.000 -0.098 0.000 0.860 109 D CB 1.530 42.250 40.800 -0.135 0.000 1.548 109 D HN -0.040 nan 8.370 nan 0.000 0.460 110 I N 1.652 122.148 120.570 -0.124 0.000 2.876 110 I HA 0.161 4.331 4.170 0.000 0.000 0.264 110 I C 1.485 177.488 176.117 -0.190 0.000 1.204 110 I CA 0.898 62.117 61.300 -0.136 0.000 1.485 110 I CB 0.122 38.042 38.000 -0.133 0.000 1.103 110 I HN 0.543 nan 8.210 nan 0.000 0.446 111 G N -0.021 108.637 108.800 -0.236 0.000 2.471 111 G HA2 -0.052 3.908 3.960 0.000 0.000 0.211 111 G HA3 -0.052 3.908 3.960 0.000 0.000 0.211 111 G C 0.494 175.145 174.900 -0.414 0.000 1.194 111 G CA -0.177 44.732 45.100 -0.318 0.000 0.816 111 G HN 0.380 nan 8.290 nan 0.000 0.545 112 E N 1.633 121.533 120.200 -0.500 0.000 1.814 112 E HA 0.144 4.494 4.350 0.000 0.000 0.264 112 E C -0.304 176.206 176.600 -0.149 0.000 1.179 112 E CA -0.247 55.847 56.400 -0.510 0.000 0.972 112 E CB 0.213 29.619 29.700 -0.491 0.000 1.077 112 E HN 0.571 nan 8.360 nan 0.000 0.417 113 N N 3.497 122.180 118.700 -0.029 0.000 2.282 113 N HA 0.130 4.870 4.740 0.000 0.000 0.240 113 N C 0.599 176.151 175.510 0.071 0.000 1.182 113 N CA -0.293 52.765 53.050 0.014 0.000 0.874 113 N CB 0.218 38.705 38.487 0.001 0.000 1.126 113 N HN 0.428 nan 8.380 nan 0.000 0.516 114 L N -1.937 119.361 121.223 0.126 0.000 3.737 114 L HA -0.291 4.049 4.340 0.000 0.000 0.370 114 L C 0.058 176.988 176.870 0.101 0.000 0.709 114 L CA 1.671 56.577 54.840 0.110 0.000 2.983 114 L CB -1.022 41.068 42.059 0.052 0.000 0.704 114 L HN 0.478 nan 8.230 nan 0.000 0.728 115 I N -1.284 119.345 120.570 0.100 0.000 2.722 115 I HA 0.445 4.615 4.170 0.000 0.000 0.295 115 I C -0.517 175.683 176.117 0.139 0.000 1.161 115 I CA -0.681 60.674 61.300 0.093 0.000 1.032 115 I CB 1.972 39.998 38.000 0.043 0.000 1.244 115 I HN 0.166 nan 8.210 nan 0.000 0.421 116 H N 6.359 125.463 119.070 0.057 0.000 2.533 116 H HA 0.883 5.439 4.556 0.000 0.000 0.343 116 H C -1.313 174.056 175.328 0.068 0.000 1.160 116 H CA -0.243 55.862 56.048 0.095 0.000 1.218 116 H CB 1.904 31.737 29.762 0.119 0.000 1.566 116 H HN 0.730 nan 8.280 nan 0.000 0.522 117 A N 2.932 125.315 122.820 -0.728 0.000 2.465 117 A HA 0.415 4.735 4.320 0.000 0.000 0.292 117 A C -0.712 176.570 177.584 -0.504 0.000 1.041 117 A CA -0.735 51.049 52.037 -0.421 0.000 0.718 117 A CB 1.112 19.996 19.000 -0.193 0.000 1.266 117 A HN 0.762 nan 8.150 nan 0.000 0.403 118 S N 1.201 116.794 115.700 -0.178 0.000 2.561 118 S HA 0.116 4.587 4.470 0.000 0.000 0.294 118 S C 0.789 175.357 174.600 -0.052 0.000 1.294 118 S CA 0.939 59.127 58.200 -0.021 0.000 1.055 118 S CB 0.455 63.701 63.200 0.077 0.000 0.819 118 S HN 0.838 nan 8.310 nan 0.000 0.503 119 D N -0.462 119.932 120.400 -0.009 0.000 2.379 119 D HA 0.127 4.767 4.640 0.000 0.000 0.208 119 D C 0.492 176.799 176.300 0.011 0.000 1.065 119 D CA 0.053 54.052 54.000 -0.002 0.000 0.848 119 D CB 0.080 40.894 40.800 0.024 0.000 0.949 119 D HN 0.436 nan 8.370 nan 0.000 0.509 120 S N -1.796 113.916 115.700 0.020 0.000 2.636 120 S HA 0.284 4.754 4.470 0.000 0.000 0.268 120 S C 0.427 175.044 174.600 0.028 0.000 1.159 120 S CA -0.876 57.337 58.200 0.022 0.000 0.815 120 S CB 1.357 64.572 63.200 0.024 0.000 1.130 120 S HN -0.132 nan 8.310 nan 0.000 0.471 121 E N 0.599 120.815 120.200 0.026 0.000 2.058 121 E HA -0.184 4.166 4.350 0.000 0.000 0.194 121 E C 0.817 177.437 176.600 0.033 0.000 0.997 121 E CA 1.898 58.315 56.400 0.029 0.000 0.801 121 E CB -0.263 29.452 29.700 0.026 0.000 0.746 121 E HN 0.630 nan 8.360 nan 0.000 0.450 122 D N 0.227 120.645 120.400 0.029 0.000 2.092 122 D HA -0.146 4.495 4.640 0.000 0.000 0.193 122 D C 2.214 178.535 176.300 0.036 0.000 0.994 122 D CA 1.830 55.847 54.000 0.029 0.000 0.828 122 D CB -0.465 40.348 40.800 0.022 0.000 0.963 122 D HN 0.142 nan 8.370 nan 0.000 0.450 123 S N 0.325 116.049 115.700 0.039 0.000 2.428 123 S HA 0.057 4.527 4.470 0.000 0.000 0.230 123 S C 2.072 176.715 174.600 0.071 0.000 1.014 123 S CA 0.841 59.069 58.200 0.046 0.000 0.957 123 S CB -0.198 63.032 63.200 0.049 0.000 0.784 123 S HN 0.278 nan 8.310 nan 0.000 0.499 124 A N 2.076 124.939 122.820 0.071 0.000 1.855 124 A HA 0.061 4.381 4.320 0.000 0.000 0.215 124 A C 2.397 180.040 177.584 0.098 0.000 1.191 124 A CA 1.636 53.727 52.037 0.091 0.000 0.613 124 A CB -1.263 17.776 19.000 0.065 0.000 0.829 124 A HN 0.410 nan 8.150 nan 0.000 0.442 125 V N 0.741 120.699 119.914 0.073 0.000 2.380 125 V HA -0.285 3.835 4.120 0.000 0.000 0.251 125 V C 2.357 178.500 176.094 0.082 0.000 1.063 125 V CA 2.572 64.914 62.300 0.071 0.000 1.055 125 V CB -0.861 30.992 31.823 0.050 0.000 0.657 125 V HN 0.667 nan 8.190 nan 0.000 0.455 126 D N -0.161 120.281 120.400 0.071 0.000 2.123 126 D HA -0.137 4.503 4.640 0.000 0.000 0.200 126 D C 2.204 178.556 176.300 0.087 0.000 0.976 126 D CA 1.312 55.348 54.000 0.059 0.000 0.831 126 D CB -0.020 40.799 40.800 0.032 0.000 0.974 126 D HN 0.564 nan 8.370 nan 0.000 0.469 127 E N -0.502 119.778 120.200 0.133 0.000 2.216 127 E HA 0.014 4.364 4.350 0.000 0.000 0.192 127 E C 2.233 179.060 176.600 0.379 0.000 0.988 127 E CA 0.176 56.723 56.400 0.245 0.000 0.834 127 E CB 0.215 30.085 29.700 0.282 0.000 0.772 127 E HN 0.372 nan 8.360 nan 0.000 0.479 128 I N 1.285 122.035 120.570 0.300 0.000 2.315 128 I HA -0.225 3.945 4.170 0.000 0.000 0.248 128 I C 2.404 178.735 176.117 0.357 0.000 1.117 128 I CA 1.163 62.679 61.300 0.359 0.000 1.404 128 I CB -0.197 37.925 38.000 0.204 0.000 1.071 128 I HN 0.115 nan 8.210 nan 0.000 0.419 129 S N 0.277 116.106 115.700 0.215 0.000 2.522 129 S HA 0.070 4.540 4.470 0.000 0.000 0.227 129 S C 1.792 176.449 174.600 0.095 0.000 0.986 129 S CA 0.321 58.612 58.200 0.151 0.000 0.929 129 S CB -0.393 62.861 63.200 0.090 0.000 0.769 129 S HN 0.405 nan 8.310 nan 0.000 0.529 130 I N -0.858 119.753 120.570 0.069 0.000 2.400 130 I HA 0.077 4.247 4.170 0.000 0.000 0.248 130 I C 1.886 177.840 176.117 -0.272 0.000 1.109 130 I CA 0.863 62.075 61.300 -0.147 0.000 1.425 130 I CB -0.106 37.739 38.000 -0.257 0.000 1.094 130 I HN 0.341 nan 8.210 nan 0.000 0.425 131 W N -0.382 120.912 121.300 -0.010 0.000 2.812 131 W HA 0.124 4.784 4.660 0.000 0.000 0.263 131 W C 0.386 176.644 176.519 -0.435 0.000 1.284 131 W CA -0.054 57.167 57.345 -0.207 0.000 1.430 131 W CB 0.235 29.546 29.460 -0.250 0.000 1.088 131 W HN -0.131 nan 8.180 nan 0.000 0.623 132 F N 1.002 121.127 119.950 0.292 0.000 2.564 132 F HA 0.298 4.824 4.527 -0.000 0.000 0.329 132 F C -1.558 174.315 175.800 0.120 0.000 1.458 132 F CA -2.070 56.049 58.000 0.198 0.000 1.117 132 F CB 0.433 39.534 39.000 0.168 0.000 1.383 132 F HN -0.275 nan 8.300 nan 0.000 0.571 133 P HA -0.157 nan 4.420 nan 0.000 0.221 133 P C 0.187 177.554 177.300 0.112 0.000 1.145 133 P CA 1.093 64.261 63.100 0.113 0.000 0.795 133 P CB 0.300 32.035 31.700 0.058 0.000 0.775 134 E N 0.000 120.281 120.200 0.134 0.000 2.725 134 E HA 0.000 4.350 4.350 0.000 0.000 0.291 134 E CA 0.000 56.463 56.400 0.105 0.000 0.976 134 E CB 0.000 29.769 29.700 0.115 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440