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 3fc9_1_D DATA FIRST_RESID 1 DATA SEQUENCE LQRTLVLIKP DAFERSLVAE IMGRIEKKNF KIVSMKFWSK APRNLIEQHY DATA SEQUENCE KEHSEQSYFN DLCDFMVSGP IISIVYEGTD AISKIRRLQG NTNPLASAPG DATA SEQUENCE TIRGDLANDI RENLIHASDS 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 0.000 176.906 176.870 0.061 0.000 1.165 1 L CA 0.000 54.878 54.840 0.064 0.000 0.813 1 L CB 0.000 42.090 42.059 0.052 0.000 0.961 2 Q N 2.355 122.197 119.800 0.070 0.000 2.207 2 Q HA 0.736 5.076 4.340 0.000 0.000 0.237 2 Q C -0.695 175.337 176.000 0.052 0.000 0.998 2 Q CA -0.909 54.924 55.803 0.050 0.000 0.951 2 Q CB 1.790 30.549 28.738 0.035 0.000 1.213 2 Q HN 0.451 nan 8.270 nan 0.000 0.499 3 R N -0.293 120.229 120.500 0.036 0.000 2.686 3 R HA 0.561 4.901 4.340 0.000 0.000 0.283 3 R C -1.131 175.185 176.300 0.027 0.000 0.978 3 R CA -0.478 55.643 56.100 0.034 0.000 0.897 3 R CB 2.329 32.645 30.300 0.026 0.000 1.192 3 R HN 0.479 nan 8.270 nan 0.000 0.457 4 T N 1.664 116.235 114.554 0.027 0.000 2.907 4 T HA 0.494 4.844 4.350 0.000 0.000 0.292 4 T C -1.458 173.289 174.700 0.079 0.000 1.043 4 T CA -0.699 61.419 62.100 0.031 0.000 1.003 4 T CB 1.340 70.187 68.868 -0.036 0.000 1.084 4 T HN 0.371 nan 8.240 nan 0.000 0.483 5 L N 4.609 125.899 121.223 0.113 0.000 2.275 5 L HA 0.777 5.117 4.340 0.000 0.000 0.288 5 L C -1.030 175.936 176.870 0.159 0.000 1.046 5 L CA -0.322 54.617 54.840 0.165 0.000 0.805 5 L CB 1.053 43.265 42.059 0.256 0.000 1.193 5 L HN 0.452 nan 8.230 nan 0.000 0.426 6 V N 6.422 126.419 119.914 0.139 0.000 2.513 6 V HA 0.459 4.579 4.120 0.000 0.000 0.299 6 V C -0.166 175.954 176.094 0.042 0.000 1.035 6 V CA -0.574 61.806 62.300 0.133 0.000 0.889 6 V CB 1.836 33.801 31.823 0.238 0.000 0.988 6 V HN 0.592 nan 8.190 nan 0.000 0.440 7 L N 5.409 126.657 121.223 0.041 0.000 2.333 7 L HA 0.559 4.899 4.340 0.000 0.000 0.280 7 L C -0.723 176.144 176.870 -0.005 0.000 1.004 7 L CA -0.689 54.083 54.840 -0.114 0.000 0.820 7 L CB 1.878 43.755 42.059 -0.305 0.000 1.247 7 L HN 0.399 nan 8.230 nan 0.000 0.416 8 I N 3.682 124.258 120.570 0.010 0.000 2.301 8 I HA 0.223 4.393 4.170 0.000 0.000 0.292 8 I C 0.502 176.686 176.117 0.111 0.000 1.046 8 I CA -0.326 61.009 61.300 0.058 0.000 1.282 8 I CB 0.710 38.736 38.000 0.043 0.000 1.409 8 I HN 0.577 nan 8.210 nan 0.000 0.484 9 K N 7.560 128.010 120.400 0.083 0.000 2.138 9 K HA 0.216 4.536 4.320 0.000 0.000 0.251 9 K C -1.476 175.220 176.600 0.160 0.000 1.015 9 K CA -1.314 54.996 56.287 0.039 0.000 0.917 9 K CB 0.416 32.963 32.500 0.079 0.000 1.021 9 K HN 0.199 nan 8.250 nan 0.000 0.485 10 P HA -0.199 nan 4.420 nan 0.000 0.219 10 P C 0.488 177.979 177.300 0.318 0.000 1.146 10 P CA 1.308 64.486 63.100 0.129 0.000 0.808 10 P CB 0.071 31.683 31.700 -0.147 0.000 0.779 11 D N -0.597 120.030 120.400 0.379 0.000 2.312 11 D HA -0.050 4.590 4.640 0.000 0.000 0.211 11 D C 1.653 178.070 176.300 0.194 0.000 0.964 11 D CA 0.920 55.115 54.000 0.324 0.000 0.877 11 D CB -0.845 40.154 40.800 0.331 0.000 0.924 11 D HN 0.097 nan 8.370 nan 0.000 0.515 12 A N -0.019 122.892 122.820 0.151 0.000 1.968 12 A HA 0.022 4.342 4.320 0.000 0.000 0.217 12 A C 1.905 179.436 177.584 -0.089 0.000 1.169 12 A CA 0.582 52.608 52.037 -0.018 0.000 0.638 12 A CB -0.858 18.063 19.000 -0.132 0.000 0.812 12 A HN 0.179 nan 8.150 nan 0.000 0.446 13 F N -0.172 119.825 119.950 0.078 0.000 2.098 13 F HA -0.057 4.470 4.527 0.000 0.000 0.294 13 F C 2.324 178.166 175.800 0.070 0.000 1.107 13 F CA 1.459 59.507 58.000 0.080 0.000 1.234 13 F CB -0.576 38.481 39.000 0.095 0.000 1.002 13 F HN 0.260 nan 8.300 nan 0.000 0.472 14 E N 1.029 121.392 120.200 0.272 0.000 2.068 14 E HA -0.255 4.095 4.350 0.000 0.000 0.207 14 E C 1.910 178.576 176.600 0.110 0.000 1.032 14 E CA 1.857 58.357 56.400 0.168 0.000 0.839 14 E CB -0.203 29.590 29.700 0.155 0.000 0.758 14 E HN 0.245 nan 8.360 nan 0.000 0.457 15 R N -0.595 119.956 120.500 0.086 0.000 2.310 15 R HA 0.204 4.544 4.340 0.000 0.000 0.202 15 R C -0.017 176.300 176.300 0.027 0.000 0.933 15 R CA 0.670 56.798 56.100 0.047 0.000 1.054 15 R CB 0.210 30.532 30.300 0.036 0.000 0.985 15 R HN 0.032 nan 8.270 nan 0.000 0.489 16 S N 0.398 116.114 115.700 0.027 0.000 3.682 16 S HA -0.130 4.340 4.470 0.000 0.000 0.354 16 S C 0.352 174.931 174.600 -0.036 0.000 1.034 16 S CA 0.404 58.604 58.200 -0.001 0.000 1.084 16 S CB -1.344 61.867 63.200 0.018 0.000 0.903 16 S HN 0.380 nan 8.310 nan 0.000 0.470 17 L N -0.367 120.815 121.223 -0.068 0.000 2.769 17 L HA 0.180 4.520 4.340 0.000 0.000 0.240 17 L C 1.820 178.623 176.870 -0.112 0.000 1.163 17 L CA -0.082 54.718 54.840 -0.066 0.000 0.962 17 L CB 0.257 42.292 42.059 -0.041 0.000 1.258 17 L HN 0.318 nan 8.230 nan 0.000 0.513 18 V N 0.478 120.276 119.914 -0.193 0.000 2.261 18 V HA -0.303 3.817 4.120 0.000 0.000 0.246 18 V C 2.697 178.719 176.094 -0.120 0.000 1.047 18 V CA 2.190 64.332 62.300 -0.263 0.000 1.015 18 V CB -0.726 30.820 31.823 -0.463 0.000 0.642 18 V HN 0.555 nan 8.190 nan 0.000 0.446 19 A N -0.001 122.773 122.820 -0.075 0.000 2.015 19 A HA -0.213 4.107 4.320 0.000 0.000 0.219 19 A C 2.173 179.747 177.584 -0.017 0.000 1.163 19 A CA 1.838 53.858 52.037 -0.028 0.000 0.646 19 A CB -0.466 18.524 19.000 -0.017 0.000 0.806 19 A HN 0.619 nan 8.150 nan 0.000 0.448 20 E N 0.661 120.845 120.200 -0.027 0.000 2.051 20 E HA -0.158 4.192 4.350 0.000 0.000 0.192 20 E C 1.654 178.246 176.600 -0.014 0.000 0.991 20 E CA 1.704 58.093 56.400 -0.018 0.000 0.799 20 E CB -0.430 29.257 29.700 -0.021 0.000 0.748 20 E HN 0.624 nan 8.360 nan 0.000 0.449 21 I N -0.090 120.466 120.570 -0.022 0.000 2.202 21 I HA -0.259 3.911 4.170 0.000 0.000 0.242 21 I C 2.633 178.754 176.117 0.007 0.000 1.091 21 I CA 1.313 62.605 61.300 -0.013 0.000 1.368 21 I CB -0.299 37.689 38.000 -0.020 0.000 1.058 21 I HN 0.209 nan 8.210 nan 0.000 0.410 22 M N 0.330 119.946 119.600 0.028 0.000 2.117 22 M HA -0.145 4.335 4.480 0.000 0.000 0.262 22 M C 2.320 178.659 176.300 0.065 0.000 1.065 22 M CA 2.041 57.393 55.300 0.086 0.000 1.114 22 M CB -0.783 31.882 32.600 0.109 0.000 1.361 22 M HN 0.379 nan 8.290 nan 0.000 0.408 23 G N -0.225 108.596 108.800 0.035 0.000 2.448 23 G HA2 -0.195 3.765 3.960 0.000 0.000 0.219 23 G HA3 -0.195 3.765 3.960 0.000 0.000 0.219 23 G C 1.596 176.503 174.900 0.012 0.000 1.127 23 G CA 0.544 45.659 45.100 0.026 0.000 0.766 23 G HN 0.380 nan 8.290 nan 0.000 0.552 24 R N -0.332 120.169 120.500 0.002 0.000 2.096 24 R HA 0.060 4.400 4.340 0.000 0.000 0.235 24 R C 2.461 178.755 176.300 -0.008 0.000 1.127 24 R CA 1.070 57.166 56.100 -0.006 0.000 0.968 24 R CB -0.258 30.036 30.300 -0.011 0.000 0.861 24 R HN 0.416 nan 8.270 nan 0.000 0.440 25 I N -0.145 120.404 120.570 -0.034 0.000 2.333 25 I HA -0.174 3.996 4.170 0.000 0.000 0.246 25 I C 2.421 178.542 176.117 0.007 0.000 1.106 25 I CA 0.953 62.208 61.300 -0.075 0.000 1.411 25 I CB -0.222 37.540 38.000 -0.398 0.000 1.082 25 I HN 0.204 nan 8.210 nan 0.000 0.420 26 E N 1.732 121.951 120.200 0.033 0.000 2.085 26 E HA -0.265 4.085 4.350 0.000 0.000 0.194 26 E C 2.083 178.692 176.600 0.014 0.000 0.994 26 E CA 1.464 57.904 56.400 0.067 0.000 0.801 26 E CB 0.110 29.858 29.700 0.080 0.000 0.743 26 E HN 0.348 nan 8.360 nan 0.000 0.453 27 K N 0.135 120.534 120.400 -0.001 0.000 2.148 27 K HA -0.148 4.172 4.320 0.000 0.000 0.204 27 K C 2.009 178.575 176.600 -0.058 0.000 1.050 27 K CA 1.203 57.477 56.287 -0.023 0.000 0.942 27 K CB 0.005 32.496 32.500 -0.015 0.000 0.724 27 K HN -0.103 nan 8.250 nan 0.000 0.446 28 K N 1.007 121.370 120.400 -0.063 0.000 2.525 28 K HA -0.044 4.276 4.320 0.000 0.000 0.192 28 K C -0.098 176.279 176.600 -0.371 0.000 1.029 28 K CA 0.613 56.815 56.287 -0.141 0.000 1.029 28 K CB -0.146 32.345 32.500 -0.015 0.000 0.814 28 K HN 0.191 nan 8.250 nan 0.000 0.503 29 N N -1.143 117.392 118.700 -0.274 0.000 2.989 29 N HA -0.165 4.575 4.740 0.000 0.000 0.247 29 N C -1.264 174.023 175.510 -0.371 0.000 1.119 29 N CA -0.088 52.788 53.050 -0.290 0.000 0.755 29 N CB -1.190 37.128 38.487 -0.281 0.000 1.100 29 N HN 0.069 nan 8.380 nan 0.000 0.550 30 F N 1.139 121.079 119.950 -0.017 0.000 2.397 30 F HA 0.471 4.998 4.527 0.000 0.000 0.331 30 F C 0.851 176.744 175.800 0.155 0.000 1.090 30 F CA -0.359 57.660 58.000 0.032 0.000 1.065 30 F CB 0.916 39.864 39.000 -0.087 0.000 1.184 30 F HN -0.265 nan 8.300 nan 0.000 0.499 31 K N 3.248 123.887 120.400 0.399 0.000 2.182 31 K HA 0.449 4.769 4.320 0.000 0.000 0.262 31 K C -0.503 176.239 176.600 0.237 0.000 0.957 31 K CA -0.490 55.954 56.287 0.263 0.000 0.842 31 K CB 1.935 34.520 32.500 0.142 0.000 1.099 31 K HN 0.564 nan 8.250 nan 0.000 0.438 32 I N 2.620 123.244 120.570 0.090 0.000 2.533 32 I HA -0.073 4.097 4.170 0.000 0.000 0.284 32 I C 1.308 177.372 176.117 -0.087 0.000 1.109 32 I CA -0.033 61.187 61.300 -0.133 0.000 1.412 32 I CB 0.665 38.581 38.000 -0.141 0.000 1.396 32 I HN 0.280 nan 8.210 nan 0.000 0.543 33 V N 4.332 124.161 119.914 -0.141 0.000 3.048 33 V HA 0.108 4.228 4.120 0.000 0.000 0.241 33 V C 0.637 176.619 176.094 -0.187 0.000 1.129 33 V CA 0.938 63.164 62.300 -0.123 0.000 1.128 33 V CB 0.763 32.522 31.823 -0.106 0.000 0.849 33 V HN 0.729 nan 8.190 nan 0.000 0.475 34 S N -0.115 115.404 115.700 -0.300 0.000 2.564 34 S HA 0.778 5.248 4.470 0.000 0.000 0.274 34 S C -0.909 173.538 174.600 -0.254 0.000 1.124 34 S CA -0.366 57.602 58.200 -0.387 0.000 0.869 34 S CB 2.378 65.036 63.200 -0.904 0.000 1.105 34 S HN 0.287 nan 8.310 nan 0.000 0.472 35 M N 2.720 122.334 119.600 0.024 0.000 2.274 35 M HA 0.445 4.925 4.480 0.000 0.000 0.272 35 M C -2.232 174.241 176.300 0.288 0.000 1.053 35 M CA -0.275 55.146 55.300 0.201 0.000 0.978 35 M CB 1.356 33.987 32.600 0.052 0.000 1.836 35 M HN 0.499 nan 8.290 nan 0.000 0.484 36 K N 3.404 124.003 120.400 0.332 0.000 2.259 36 K HA 0.555 4.875 4.320 0.000 0.000 0.252 36 K C -1.811 174.800 176.600 0.019 0.000 0.936 36 K CA -0.591 55.730 56.287 0.057 0.000 0.810 36 K CB 2.430 34.837 32.500 -0.155 0.000 1.143 36 K HN 0.627 nan 8.250 nan 0.000 0.427 37 F N 2.708 122.506 119.950 -0.253 0.000 2.436 37 F HA 0.433 4.960 4.527 0.000 0.000 0.340 37 F C -1.483 174.100 175.800 -0.362 0.000 1.113 37 F CA -0.638 57.266 58.000 -0.160 0.000 1.022 37 F CB 0.737 39.698 39.000 -0.065 0.000 1.128 37 F HN 0.459 nan 8.300 nan 0.000 0.466 38 W N 5.533 126.267 121.300 -0.944 0.000 2.336 38 W HA 0.322 4.982 4.660 0.000 0.000 0.315 38 W C 1.130 176.974 176.519 -1.125 0.000 1.016 38 W CA -0.605 56.285 57.345 -0.759 0.000 1.318 38 W CB 1.424 30.658 29.460 -0.378 0.000 1.247 38 W HN 0.665 nan 8.180 nan 0.000 0.414 39 S N 1.346 116.627 115.700 -0.697 0.000 2.400 39 S HA -0.148 4.322 4.470 0.000 0.000 0.232 39 S C 0.615 175.071 174.600 -0.241 0.000 1.025 39 S CA 1.020 58.992 58.200 -0.379 0.000 0.993 39 S CB 0.092 63.287 63.200 -0.008 0.000 0.808 39 S HN 0.483 nan 8.310 nan 0.000 0.478 40 K N 0.193 120.513 120.400 -0.133 0.000 2.589 40 K HA 0.549 4.869 4.320 0.000 0.000 0.253 40 K C -1.400 175.204 176.600 0.006 0.000 0.974 40 K CA -0.279 55.957 56.287 -0.085 0.000 0.835 40 K CB 1.678 34.145 32.500 -0.054 0.000 1.272 40 K HN 0.231 nan 8.250 nan 0.000 0.444 41 A N 4.823 127.603 122.820 -0.066 0.000 2.440 41 A HA 0.398 4.718 4.320 0.000 0.000 0.251 41 A C -2.309 175.201 177.584 -0.123 0.000 1.089 41 A CA -1.045 50.910 52.037 -0.136 0.000 0.779 41 A CB -0.288 18.553 19.000 -0.264 0.000 1.022 41 A HN 0.434 nan 8.150 nan 0.000 0.492 42 P HA 0.037 nan 4.420 nan 0.000 0.262 42 P C 0.859 178.061 177.300 -0.163 0.000 1.182 42 P CA 0.032 63.064 63.100 -0.113 0.000 0.761 42 P CB 0.461 32.092 31.700 -0.114 0.000 0.795 43 R N 4.426 124.858 120.500 -0.112 0.000 2.096 43 R HA -0.220 4.120 4.340 0.000 0.000 0.235 43 R C 1.953 178.187 176.300 -0.110 0.000 1.127 43 R CA 1.571 57.607 56.100 -0.106 0.000 0.968 43 R CB -0.451 29.805 30.300 -0.074 0.000 0.861 43 R HN 0.515 nan 8.270 nan 0.000 0.440 44 N N 0.654 119.289 118.700 -0.109 0.000 2.060 44 N HA -0.237 4.503 4.740 0.000 0.000 0.195 44 N C 1.811 177.214 175.510 -0.179 0.000 1.028 44 N CA 1.841 54.825 53.050 -0.111 0.000 0.861 44 N CB -0.118 38.307 38.487 -0.104 0.000 1.029 44 N HN 0.293 nan 8.380 nan 0.000 0.428 45 L N 0.634 121.671 121.223 -0.311 0.000 2.017 45 L HA -0.168 4.172 4.340 0.000 0.000 0.208 45 L C 2.421 179.041 176.870 -0.415 0.000 1.073 45 L CA 0.669 55.176 54.840 -0.554 0.000 0.745 45 L CB -0.379 41.089 42.059 -0.985 0.000 0.894 45 L HN 0.232 nan 8.230 nan 0.000 0.432 46 I N 0.009 120.439 120.570 -0.233 0.000 2.286 46 I HA -0.256 3.914 4.170 0.000 0.000 0.248 46 I C 2.416 178.592 176.117 0.098 0.000 1.115 46 I CA 1.506 62.790 61.300 -0.027 0.000 1.392 46 I CB -1.006 36.966 38.000 -0.046 0.000 1.065 46 I HN 0.349 nan 8.210 nan 0.000 0.418 47 E N -0.200 120.028 120.200 0.048 0.000 2.072 47 E HA -0.198 4.152 4.350 0.000 0.000 0.190 47 E C 2.173 178.885 176.600 0.186 0.000 0.982 47 E CA 0.548 57.067 56.400 0.198 0.000 0.803 47 E CB 0.009 29.813 29.700 0.174 0.000 0.755 47 E HN 0.342 nan 8.360 nan 0.000 0.453 48 Q N 0.095 119.911 119.800 0.027 0.000 2.077 48 Q HA -0.236 4.104 4.340 0.000 0.000 0.206 48 Q C 2.019 178.024 176.000 0.008 0.000 0.989 48 Q CA 1.825 57.612 55.803 -0.027 0.000 0.853 48 Q CB -0.546 28.100 28.738 -0.154 0.000 0.907 48 Q HN 0.461 nan 8.270 nan 0.000 0.418 49 H N -1.315 117.691 119.070 -0.107 0.000 2.321 49 H HA -0.131 4.425 4.556 0.000 0.000 0.300 49 H C 0.645 175.908 175.328 -0.108 0.000 1.087 49 H CA 1.712 57.680 56.048 -0.133 0.000 1.319 49 H CB -0.062 29.619 29.762 -0.135 0.000 1.379 49 H HN 0.242 nan 8.280 nan 0.000 0.501 50 Y N 1.066 121.507 120.300 0.235 0.000 2.625 50 Y HA 0.089 4.639 4.550 0.000 0.000 0.285 50 Y C 1.766 177.898 175.900 0.386 0.000 1.168 50 Y CA -0.313 57.973 58.100 0.309 0.000 1.250 50 Y CB 0.238 38.891 38.460 0.322 0.000 1.130 50 Y HN 0.339 nan 8.280 nan 0.000 0.526 51 K N 0.069 120.651 120.400 0.304 0.000 2.218 51 K HA -0.246 4.074 4.320 0.000 0.000 0.205 51 K C 0.798 177.429 176.600 0.051 0.000 1.046 51 K CA 2.095 58.461 56.287 0.132 0.000 0.933 51 K CB -0.232 32.296 32.500 0.046 0.000 0.728 51 K HN 0.447 nan 8.250 nan 0.000 0.454 52 E N 0.304 120.578 120.200 0.123 0.000 2.418 52 E HA -0.100 4.250 4.350 0.000 0.000 0.197 52 E C 1.057 177.602 176.600 -0.091 0.000 1.026 52 E CA 0.562 56.961 56.400 -0.001 0.000 0.862 52 E CB -0.047 29.645 29.700 -0.015 0.000 0.799 52 E HN 0.582 nan 8.360 nan 0.000 0.518 53 H N -0.339 118.775 119.070 0.075 0.000 2.594 53 H HA 0.128 4.684 4.556 0.000 0.000 0.279 53 H C 1.875 177.035 175.328 -0.281 0.000 1.042 53 H CA 0.499 56.583 56.048 0.061 0.000 1.177 53 H CB 0.675 30.664 29.762 0.380 0.000 1.524 53 H HN 0.138 nan 8.280 nan 0.000 0.537 54 S N 0.632 115.987 115.700 -0.576 0.000 2.469 54 S HA -0.101 4.369 4.470 0.000 0.000 0.238 54 S C 1.244 175.439 174.600 -0.676 0.000 0.998 54 S CA 0.844 58.238 58.200 -1.343 0.000 0.957 54 S CB 0.055 62.662 63.200 -0.989 0.000 0.764 54 S HN 0.311 nan 8.310 nan 0.000 0.514 55 E N 0.941 120.923 120.200 -0.363 0.000 2.451 55 E HA 0.238 4.588 4.350 0.000 0.000 0.194 55 E C -0.191 176.296 176.600 -0.188 0.000 1.027 55 E CA -0.010 56.257 56.400 -0.222 0.000 0.914 55 E CB 0.044 29.647 29.700 -0.162 0.000 1.054 55 E HN 0.559 nan 8.360 nan 0.000 0.461 56 Q N 0.459 120.109 119.800 -0.250 0.000 2.227 56 Q HA 0.179 4.519 4.340 0.000 0.000 0.245 56 Q C 1.366 177.200 176.000 -0.277 0.000 0.926 56 Q CA -0.146 55.442 55.803 -0.359 0.000 0.895 56 Q CB 1.636 29.869 28.738 -0.841 0.000 1.230 56 Q HN 0.088 nan 8.270 nan 0.000 0.450 57 S N 0.916 116.506 115.700 -0.183 0.000 2.400 57 S HA -0.220 4.250 4.470 0.000 0.000 0.232 57 S C 1.561 176.173 174.600 0.019 0.000 1.025 57 S CA 1.809 59.986 58.200 -0.037 0.000 0.993 57 S CB -0.547 62.673 63.200 0.033 0.000 0.808 57 S HN 0.709 nan 8.310 nan 0.000 0.478 58 Y N -0.767 119.590 120.300 0.095 0.000 2.517 58 Y HA 0.384 4.934 4.550 0.000 0.000 0.281 58 Y C 1.829 177.768 175.900 0.066 0.000 1.125 58 Y CA -0.943 57.193 58.100 0.060 0.000 1.283 58 Y CB -0.982 37.497 38.460 0.032 0.000 1.042 58 Y HN 0.181 nan 8.280 nan 0.000 0.547 59 F N 2.331 122.184 119.950 -0.162 0.000 2.045 59 F HA -0.370 4.157 4.527 0.000 0.000 0.297 59 F C 2.214 178.021 175.800 0.012 0.000 1.114 59 F CA 2.367 60.332 58.000 -0.057 0.000 1.207 59 F CB -0.417 38.523 39.000 -0.100 0.000 0.964 59 F HN 0.093 nan 8.300 nan 0.000 0.486 60 N N 0.491 119.191 118.700 0.001 0.000 2.120 60 N HA -0.186 4.554 4.740 0.000 0.000 0.188 60 N C 1.426 176.874 175.510 -0.103 0.000 1.024 60 N CA 1.751 54.745 53.050 -0.094 0.000 0.852 60 N CB -0.551 37.962 38.487 0.042 0.000 1.003 60 N HN 0.406 nan 8.380 nan 0.000 0.424 61 D N 0.725 121.112 120.400 -0.021 0.000 2.178 61 D HA -0.098 4.542 4.640 0.000 0.000 0.202 61 D C 2.046 178.345 176.300 -0.001 0.000 0.974 61 D CA 0.230 54.230 54.000 0.001 0.000 0.841 61 D CB -0.249 40.570 40.800 0.032 0.000 0.953 61 D HN 0.169 nan 8.370 nan 0.000 0.478 62 L N 0.587 121.794 121.223 -0.028 0.000 2.017 62 L HA -0.146 4.194 4.340 0.000 0.000 0.208 62 L C 2.111 178.914 176.870 -0.112 0.000 1.073 62 L CA 1.654 56.465 54.840 -0.048 0.000 0.745 62 L CB -0.611 41.357 42.059 -0.151 0.000 0.894 62 L HN 0.018 nan 8.230 nan 0.000 0.432 63 C N 0.044 119.184 119.300 -0.266 0.000 2.425 63 C HA -0.120 4.340 4.460 0.000 0.000 0.277 63 C C 2.340 177.244 174.990 -0.144 0.000 1.280 63 C CA 0.670 59.531 59.018 -0.261 0.000 1.744 63 C CB -1.177 26.315 27.740 -0.414 0.000 1.989 63 C HN 0.599 nan 8.230 nan 0.000 0.491 64 D N 0.237 120.583 120.400 -0.090 0.000 2.104 64 D HA -0.161 4.479 4.640 0.000 0.000 0.194 64 D C 1.741 178.058 176.300 0.029 0.000 0.994 64 D CA 1.207 55.190 54.000 -0.028 0.000 0.830 64 D CB -0.642 40.157 40.800 -0.002 0.000 0.959 64 D HN 0.611 nan 8.370 nan 0.000 0.452 65 F N 0.824 120.723 119.950 -0.084 0.000 2.126 65 F HA -0.218 4.309 4.527 0.000 0.000 0.299 65 F C 2.098 177.865 175.800 -0.056 0.000 1.096 65 F CA 1.033 58.995 58.000 -0.063 0.000 1.255 65 F CB 0.005 38.965 39.000 -0.067 0.000 0.997 65 F HN -0.182 nan 8.300 nan 0.000 0.479 66 M N 0.846 120.185 119.600 -0.434 0.000 2.460 66 M HA -0.042 4.438 4.480 0.000 0.000 0.263 66 M C 1.785 177.890 176.300 -0.325 0.000 1.071 66 M CA 1.051 56.044 55.300 -0.513 0.000 1.096 66 M CB -1.126 31.306 32.600 -0.280 0.000 1.408 66 M HN 0.318 nan 8.290 nan 0.000 0.463 67 V N -2.732 117.055 119.914 -0.212 0.000 3.483 67 V HA 0.166 4.286 4.120 0.000 0.000 0.301 67 V C 1.701 177.727 176.094 -0.112 0.000 1.389 67 V CA 0.681 62.891 62.300 -0.150 0.000 1.101 67 V CB -0.912 30.847 31.823 -0.107 0.000 0.971 67 V HN 0.409 nan 8.190 nan 0.000 0.434 68 S N -0.199 115.438 115.700 -0.105 0.000 2.603 68 S HA 0.549 5.019 4.470 0.000 0.000 0.220 68 S C 0.895 175.474 174.600 -0.035 0.000 0.967 68 S CA 0.563 58.747 58.200 -0.026 0.000 0.920 68 S CB 0.006 63.249 63.200 0.073 0.000 0.773 68 S HN 1.257 nan 8.310 nan 0.000 0.529 69 G N 0.921 109.660 108.800 -0.102 0.000 2.489 69 G HA2 0.532 4.492 3.960 0.000 0.000 0.305 69 G HA3 0.532 4.492 3.960 0.000 0.000 0.305 69 G C -3.524 171.231 174.900 -0.241 0.000 1.311 69 G CA -1.052 43.977 45.100 -0.118 0.000 0.813 69 G HN 0.085 nan 8.290 nan 0.000 0.480 70 P HA 0.511 nan 4.420 nan 0.000 0.274 70 P C -0.283 176.613 177.300 -0.673 0.000 1.237 70 P CA -0.100 62.590 63.100 -0.682 0.000 0.793 70 P CB 1.266 32.391 31.700 -0.959 0.000 0.977 71 I N -2.415 117.860 120.570 -0.491 0.000 3.095 71 I HA 0.594 4.764 4.170 0.000 0.000 0.310 71 I C -1.240 174.903 176.117 0.043 0.000 1.196 71 I CA -1.689 59.554 61.300 -0.095 0.000 0.985 71 I CB 2.363 40.246 38.000 -0.194 0.000 1.250 71 I HN 0.092 nan 8.210 nan 0.000 0.446 72 I N 2.744 123.443 120.570 0.216 0.000 2.436 72 I HA 0.319 4.489 4.170 0.000 0.000 0.289 72 I C -0.160 175.970 176.117 0.022 0.000 1.010 72 I CA -0.556 60.881 61.300 0.229 0.000 1.098 72 I CB 2.300 40.505 38.000 0.342 0.000 1.266 72 I HN 0.702 nan 8.210 nan 0.000 0.434 73 S N 7.237 122.950 115.700 0.021 0.000 2.438 73 S HA 0.740 5.210 4.470 0.000 0.000 0.293 73 S C -0.546 174.154 174.600 0.166 0.000 1.141 73 S CA -0.643 57.481 58.200 -0.126 0.000 1.080 73 S CB 0.775 63.778 63.200 -0.328 0.000 0.978 73 S HN 0.435 nan 8.310 nan 0.000 0.479 74 I N 2.209 122.822 120.570 0.072 0.000 2.569 74 I HA 0.433 4.603 4.170 0.000 0.000 0.296 74 I C -0.907 175.163 176.117 -0.079 0.000 1.028 74 I CA -1.387 59.887 61.300 -0.043 0.000 1.082 74 I CB 2.199 40.026 38.000 -0.288 0.000 1.264 74 I HN 0.339 nan 8.210 nan 0.000 0.429 75 V N 5.758 125.536 119.914 -0.227 0.000 2.328 75 V HA 0.324 4.444 4.120 0.000 0.000 0.278 75 V C -0.696 175.249 176.094 -0.248 0.000 1.021 75 V CA -0.466 61.715 62.300 -0.198 0.000 0.838 75 V CB 0.513 32.161 31.823 -0.291 0.000 0.999 75 V HN 0.451 nan 8.190 nan 0.000 0.447 76 Y N 2.696 122.970 120.300 -0.043 0.000 2.387 76 Y HA 0.549 5.099 4.550 0.000 0.000 0.330 76 Y C 0.482 176.368 175.900 -0.023 0.000 1.133 76 Y CA -0.357 57.721 58.100 -0.037 0.000 1.152 76 Y CB 1.732 40.125 38.460 -0.112 0.000 1.215 76 Y HN 0.577 nan 8.280 nan 0.000 0.466 77 E N 1.454 121.808 120.200 0.257 0.000 2.234 77 E HA 0.677 5.027 4.350 0.000 0.000 0.266 77 E C -0.962 175.842 176.600 0.341 0.000 0.877 77 E CA -0.609 55.911 56.400 0.199 0.000 0.758 77 E CB 1.805 31.579 29.700 0.123 0.000 1.170 77 E HN 0.877 nan 8.360 nan 0.000 0.415 78 G N 1.442 110.436 108.800 0.322 0.000 2.368 78 G HA2 0.124 4.084 3.960 0.000 0.000 0.293 78 G HA3 0.124 4.084 3.960 0.000 0.000 0.293 78 G C -1.010 174.061 174.900 0.285 0.000 1.467 78 G CA -0.807 44.527 45.100 0.390 0.000 0.804 78 G HN 0.345 nan 8.290 nan 0.000 0.535 79 T N 2.122 116.789 114.554 0.188 0.000 2.792 79 T HA 0.274 4.624 4.350 0.000 0.000 0.286 79 T C 0.106 174.911 174.700 0.176 0.000 0.970 79 T CA 1.221 63.399 62.100 0.130 0.000 1.187 79 T CB 0.099 69.006 68.868 0.064 0.000 0.915 79 T HN 0.626 nan 8.240 nan 0.000 0.529 80 D N 1.480 121.952 120.400 0.120 0.000 2.689 80 D HA -0.229 4.411 4.640 0.000 0.000 0.237 80 D C 1.204 177.567 176.300 0.104 0.000 1.148 80 D CA 0.783 54.840 54.000 0.094 0.000 0.656 80 D CB -1.034 39.814 40.800 0.080 0.000 1.050 80 D HN 0.735 nan 8.370 nan 0.000 0.426 81 A N -0.101 122.768 122.820 0.082 0.000 1.908 81 A HA -0.179 4.141 4.320 0.000 0.000 0.218 81 A C 2.399 179.845 177.584 -0.229 0.000 1.181 81 A CA 1.404 53.345 52.037 -0.160 0.000 0.627 81 A CB -0.278 18.629 19.000 -0.155 0.000 0.818 81 A HN 0.481 nan 8.150 nan 0.000 0.445 82 I N 0.446 120.959 120.570 -0.096 0.000 2.099 82 I HA -0.311 3.859 4.170 0.000 0.000 0.239 82 I C 2.996 179.067 176.117 -0.076 0.000 1.066 82 I CA 2.022 63.275 61.300 -0.079 0.000 1.324 82 I CB -0.284 37.699 38.000 -0.028 0.000 1.037 82 I HN 0.544 nan 8.210 nan 0.000 0.401 83 S N 0.203 115.882 115.700 -0.036 0.000 2.414 83 S HA -0.115 4.355 4.470 0.000 0.000 0.227 83 S C 1.951 176.540 174.600 -0.018 0.000 1.022 83 S CA 0.623 58.811 58.200 -0.020 0.000 0.958 83 S CB -0.248 62.953 63.200 0.003 0.000 0.797 83 S HN 0.322 nan 8.310 nan 0.000 0.493 84 K N 1.094 121.494 120.400 -0.001 0.000 2.001 84 K HA 0.164 4.484 4.320 0.000 0.000 0.208 84 K C 2.031 178.620 176.600 -0.018 0.000 1.048 84 K CA 1.664 57.979 56.287 0.047 0.000 0.932 84 K CB -0.427 32.201 32.500 0.214 0.000 0.715 84 K HN 0.361 nan 8.250 nan 0.000 0.437 85 I N 0.938 121.411 120.570 -0.162 0.000 2.361 85 I HA -0.276 3.894 4.170 0.000 0.000 0.251 85 I C 2.369 178.411 176.117 -0.125 0.000 1.133 85 I CA 1.012 62.182 61.300 -0.215 0.000 1.413 85 I CB -0.149 37.613 38.000 -0.398 0.000 1.073 85 I HN 0.171 nan 8.210 nan 0.000 0.424 86 R N 0.372 120.813 120.500 -0.098 0.000 2.115 86 R HA -0.079 4.261 4.340 0.000 0.000 0.230 86 R C 2.315 178.591 176.300 -0.039 0.000 1.111 86 R CA 0.962 57.021 56.100 -0.068 0.000 0.976 86 R CB -0.199 30.069 30.300 -0.052 0.000 0.870 86 R HN 0.393 nan 8.270 nan 0.000 0.445 87 R N 0.079 120.563 120.500 -0.026 0.000 2.119 87 R HA -0.039 4.301 4.340 0.000 0.000 0.222 87 R C 2.131 178.425 176.300 -0.009 0.000 1.088 87 R CA 0.530 56.624 56.100 -0.010 0.000 0.984 87 R CB -0.193 30.108 30.300 0.003 0.000 0.884 87 R HN 0.056 nan 8.270 nan 0.000 0.447 88 L N 1.544 122.758 121.223 -0.014 0.000 2.083 88 L HA -0.192 4.148 4.340 0.000 0.000 0.209 88 L C 2.556 179.414 176.870 -0.020 0.000 1.083 88 L CA 1.701 56.533 54.840 -0.013 0.000 0.752 88 L CB -0.537 41.510 42.059 -0.020 0.000 0.899 88 L HN 0.190 nan 8.230 nan 0.000 0.433 89 Q N -0.498 119.285 119.800 -0.029 0.000 2.123 89 Q HA 0.080 4.420 4.340 0.000 0.000 0.199 89 Q C 0.911 176.904 176.000 -0.011 0.000 0.966 89 Q CA 0.886 56.675 55.803 -0.024 0.000 0.845 89 Q CB 0.061 28.777 28.738 -0.036 0.000 0.907 89 Q HN 0.476 nan 8.270 nan 0.000 0.439 90 G N 1.432 110.226 108.800 -0.009 0.000 2.814 90 G HA2 -0.274 3.686 3.960 0.000 0.000 0.677 90 G HA3 -0.274 3.686 3.960 0.000 0.000 0.677 90 G C -0.830 174.070 174.900 0.001 0.000 1.429 90 G CA -0.149 44.949 45.100 -0.003 0.000 0.868 90 G HN 0.511 nan 8.290 nan 0.000 0.553 91 N N -0.481 118.221 118.700 0.004 0.000 2.416 91 N HA 0.138 4.878 4.740 0.000 0.000 0.246 91 N C 1.910 177.424 175.510 0.006 0.000 1.260 91 N CA 0.720 53.775 53.050 0.007 0.000 0.897 91 N CB 0.534 39.025 38.487 0.007 0.000 1.110 91 N HN 0.606 nan 8.380 nan 0.000 0.439 92 T N 0.735 115.294 114.554 0.009 0.000 2.867 92 T HA -0.111 4.239 4.350 0.000 0.000 0.268 92 T C 0.918 175.608 174.700 -0.017 0.000 1.057 92 T CA 0.630 62.729 62.100 -0.001 0.000 1.136 92 T CB -0.172 68.693 68.868 -0.005 0.000 0.874 92 T HN 0.476 nan 8.240 nan 0.000 0.466 93 N N 2.137 120.830 118.700 -0.012 0.000 2.430 93 N HA 0.085 4.825 4.740 0.000 0.000 0.265 93 N C -2.309 173.193 175.510 -0.014 0.000 1.100 93 N CA -1.768 51.272 53.050 -0.016 0.000 0.961 93 N CB 1.750 40.232 38.487 -0.008 0.000 1.075 93 N HN 0.000 nan 8.380 nan 0.000 0.478 94 P HA -0.004 nan 4.420 nan 0.000 0.231 94 P C 1.029 178.322 177.300 -0.012 0.000 1.158 94 P CA 0.772 63.862 63.100 -0.017 0.000 0.763 94 P CB 0.316 32.002 31.700 -0.023 0.000 0.805 95 L N -2.164 119.053 121.223 -0.010 0.000 2.558 95 L HA 0.196 4.536 4.340 0.000 0.000 0.225 95 L C 1.735 178.603 176.870 -0.003 0.000 1.128 95 L CA 0.635 55.471 54.840 -0.006 0.000 0.868 95 L CB -0.245 41.812 42.059 -0.005 0.000 1.006 95 L HN -0.007 nan 8.230 nan 0.000 0.454 96 A N -1.104 121.714 122.820 -0.003 0.000 2.377 96 A HA 0.144 4.464 4.320 0.000 0.000 0.209 96 A C 0.965 178.549 177.584 -0.000 0.000 1.359 96 A CA 0.012 52.049 52.037 -0.000 0.000 1.026 96 A CB 0.265 19.266 19.000 0.002 0.000 1.224 96 A HN 0.251 nan 8.150 nan 0.000 0.528 97 S N 0.961 116.660 115.700 -0.002 0.000 2.531 97 S HA 0.601 5.071 4.470 0.000 0.000 0.279 97 S C 0.333 174.932 174.600 -0.002 0.000 1.305 97 S CA 0.073 58.272 58.200 -0.001 0.000 1.058 97 S CB 1.092 64.290 63.200 -0.003 0.000 0.899 97 S HN 1.146 nan 8.310 nan 0.000 0.493 98 A N 4.317 127.136 122.820 -0.001 0.000 2.363 98 A HA 0.619 4.939 4.320 0.000 0.000 0.270 98 A C -2.338 175.245 177.584 -0.002 0.000 1.121 98 A CA -1.839 50.197 52.037 -0.001 0.000 0.800 98 A CB -0.489 18.511 19.000 -0.000 0.000 1.052 98 A HN 0.672 nan 8.150 nan 0.000 0.493 99 P HA 0.277 nan 4.420 nan 0.000 0.267 99 P C 1.132 178.430 177.300 -0.003 0.000 1.200 99 P CA 1.730 64.829 63.100 -0.003 0.000 0.772 99 P CB 0.702 32.400 31.700 -0.003 0.000 0.855 100 G N 0.546 109.344 108.800 -0.003 0.000 2.258 100 G HA2 -0.216 3.744 3.960 0.000 0.000 0.233 100 G HA3 -0.216 3.744 3.960 0.000 0.000 0.233 100 G C 0.397 175.295 174.900 -0.003 0.000 1.006 100 G CA 0.351 45.450 45.100 -0.003 0.000 0.620 100 G HN 0.842 nan 8.290 nan 0.000 0.511 101 T N -0.834 113.718 114.554 -0.003 0.000 2.847 101 T HA 0.709 5.059 4.350 0.000 0.000 0.279 101 T C 1.743 176.440 174.700 -0.005 0.000 0.984 101 T CA -0.099 61.999 62.100 -0.004 0.000 0.988 101 T CB 1.553 70.418 68.868 -0.004 0.000 1.040 101 T HN 0.242 nan 8.240 nan 0.000 0.528 102 I N 0.316 120.882 120.570 -0.007 0.000 2.179 102 I HA -0.145 4.025 4.170 0.000 0.000 0.242 102 I C 3.097 179.213 176.117 -0.002 0.000 1.088 102 I CA 1.369 62.666 61.300 -0.006 0.000 1.357 102 I CB -0.321 37.675 38.000 -0.007 0.000 1.051 102 I HN 0.653 nan 8.210 nan 0.000 0.409 103 R N 0.390 120.890 120.500 -0.001 0.000 2.093 103 R HA -0.015 4.325 4.340 0.000 0.000 0.224 103 R C 2.430 178.728 176.300 -0.003 0.000 1.101 103 R CA 1.150 57.250 56.100 0.001 0.000 0.979 103 R CB -0.595 29.707 30.300 0.003 0.000 0.877 103 R HN 0.419 nan 8.270 nan 0.000 0.441 104 G N 0.900 109.698 108.800 -0.003 0.000 2.448 104 G HA2 -0.237 3.723 3.960 0.000 0.000 0.219 104 G HA3 -0.237 3.723 3.960 0.000 0.000 0.219 104 G C 0.772 175.670 174.900 -0.004 0.000 1.127 104 G CA 0.956 46.053 45.100 -0.004 0.000 0.766 104 G HN 0.211 nan 8.290 nan 0.000 0.552 105 D N -0.246 120.152 120.400 -0.004 0.000 2.262 105 D HA 0.109 4.749 4.640 0.000 0.000 0.212 105 D C 2.358 178.656 176.300 -0.005 0.000 0.964 105 D CA 0.469 54.467 54.000 -0.004 0.000 0.875 105 D CB 0.203 41.000 40.800 -0.004 0.000 0.996 105 D HN 0.338 nan 8.370 nan 0.000 0.497 106 L N -0.600 120.621 121.223 -0.004 0.000 2.781 106 L HA 0.429 4.769 4.340 0.000 0.000 0.245 106 L C 0.601 177.469 176.870 -0.003 0.000 1.118 106 L CA -0.189 54.649 54.840 -0.003 0.000 0.918 106 L CB 0.684 42.742 42.059 -0.003 0.000 1.246 106 L HN -0.161 nan 8.230 nan 0.000 0.526 107 A N -0.007 122.811 122.820 -0.005 0.000 2.337 107 A HA 0.544 4.864 4.320 0.000 0.000 0.331 107 A C -0.104 177.470 177.584 -0.017 0.000 1.137 107 A CA -0.377 51.655 52.037 -0.009 0.000 0.807 107 A CB 0.988 19.985 19.000 -0.005 0.000 1.250 107 A HN 0.197 nan 8.150 nan 0.000 0.468 108 N N -0.036 118.648 118.700 -0.027 0.000 2.381 108 N HA 0.149 4.889 4.740 0.000 0.000 0.257 108 N C -1.565 173.917 175.510 -0.045 0.000 1.409 108 N CA 0.084 53.116 53.050 -0.031 0.000 0.836 108 N CB 0.439 38.910 38.487 -0.026 0.000 1.384 108 N HN 0.776 nan 8.380 nan 0.000 0.490 109 D N -0.275 120.090 120.400 -0.058 0.000 2.661 109 D HA 0.221 4.861 4.640 0.000 0.000 0.228 109 D C 0.592 176.840 176.300 -0.085 0.000 1.183 109 D CA -0.648 53.302 54.000 -0.083 0.000 0.844 109 D CB 1.919 42.644 40.800 -0.125 0.000 1.555 109 D HN -0.093 nan 8.370 nan 0.000 0.453 110 I N 2.137 122.650 120.570 -0.094 0.000 2.315 110 I HA 0.016 4.186 4.170 0.000 0.000 0.248 110 I C 1.942 177.976 176.117 -0.139 0.000 1.117 110 I CA 1.444 62.682 61.300 -0.103 0.000 1.404 110 I CB -0.018 37.920 38.000 -0.103 0.000 1.071 110 I HN 0.466 nan 8.210 nan 0.000 0.419 111 R N 0.406 120.800 120.500 -0.176 0.000 2.087 111 R HA 0.125 4.465 4.340 0.000 0.000 0.213 111 R C 0.490 176.635 176.300 -0.259 0.000 1.137 111 R CA 0.298 56.267 56.100 -0.218 0.000 1.022 111 R CB -0.044 30.097 30.300 -0.266 0.000 0.920 111 R HN 0.271 nan 8.270 nan 0.000 0.451 112 E N 2.353 122.320 120.200 -0.387 0.000 1.856 112 E HA 0.014 4.364 4.350 0.000 0.000 0.263 112 E C -0.813 175.736 176.600 -0.085 0.000 1.137 112 E CA -0.180 55.975 56.400 -0.408 0.000 1.007 112 E CB 0.433 29.822 29.700 -0.518 0.000 1.117 112 E HN 0.427 nan 8.360 nan 0.000 0.438 113 N N 3.530 122.256 118.700 0.043 0.000 2.351 113 N HA 0.101 4.841 4.740 0.000 0.000 0.254 113 N C 0.662 176.227 175.510 0.092 0.000 1.241 113 N CA -0.341 52.739 53.050 0.050 0.000 0.883 113 N CB 0.096 38.601 38.487 0.030 0.000 1.202 113 N HN 0.441 nan 8.380 nan 0.000 0.512 114 L N -1.933 119.374 121.223 0.141 0.000 3.737 114 L HA -0.282 4.058 4.340 0.000 0.000 0.370 114 L C 0.099 177.032 176.870 0.104 0.000 0.709 114 L CA 1.681 56.589 54.840 0.113 0.000 2.983 114 L CB -1.022 41.070 42.059 0.055 0.000 0.704 114 L HN 0.435 nan 8.230 nan 0.000 0.728 115 I N -1.529 119.104 120.570 0.105 0.000 2.894 115 I HA 0.486 4.656 4.170 0.000 0.000 0.302 115 I C -0.816 175.393 176.117 0.152 0.000 1.188 115 I CA -0.667 60.691 61.300 0.096 0.000 1.014 115 I CB 2.225 40.254 38.000 0.049 0.000 1.242 115 I HN 0.185 nan 8.210 nan 0.000 0.430 116 H N 5.430 124.531 119.070 0.053 0.000 2.572 116 H HA 0.862 5.418 4.556 0.000 0.000 0.359 116 H C -1.535 173.829 175.328 0.060 0.000 1.134 116 H CA -0.286 55.812 56.048 0.083 0.000 1.187 116 H CB 1.947 31.772 29.762 0.105 0.000 1.597 116 H HN 0.718 nan 8.280 nan 0.000 0.524 117 A N 3.032 125.436 122.820 -0.694 0.000 2.486 117 A HA 0.518 4.838 4.320 0.000 0.000 0.300 117 A C -0.694 176.592 177.584 -0.497 0.000 1.048 117 A CA -0.742 51.038 52.037 -0.428 0.000 0.696 117 A CB 1.358 20.241 19.000 -0.194 0.000 1.278 117 A HN 0.745 nan 8.150 nan 0.000 0.405 118 S N 0.785 116.375 115.700 -0.183 0.000 2.566 118 S HA 0.239 4.709 4.470 0.000 0.000 0.280 118 S C 0.462 175.026 174.600 -0.060 0.000 1.343 118 S CA 0.717 58.887 58.200 -0.050 0.000 1.036 118 S CB 0.494 63.717 63.200 0.038 0.000 0.866 118 S HN 0.824 nan 8.310 nan 0.000 0.526 119 D N -1.394 118.998 120.400 -0.012 0.000 2.500 119 D HA 0.143 4.784 4.640 0.000 0.000 0.217 119 D C 0.235 176.540 176.300 0.009 0.000 1.159 119 D CA -0.139 53.858 54.000 -0.005 0.000 0.828 119 D CB 0.002 40.811 40.800 0.015 0.000 1.039 119 D HN 0.420 nan 8.370 nan 0.000 0.512 120 S N -1.328 114.381 115.700 0.015 0.000 2.656 120 S HA 0.337 4.807 4.470 0.000 0.000 0.273 120 S C 0.544 175.156 174.600 0.020 0.000 1.168 120 S CA -0.795 57.415 58.200 0.017 0.000 0.817 120 S CB 1.759 64.971 63.200 0.019 0.000 1.146 120 S HN -0.124 nan 8.310 nan 0.000 0.475 121 E N 0.832 121.043 120.200 0.020 0.000 2.051 121 E HA -0.160 4.190 4.350 0.000 0.000 0.192 121 E C 0.785 177.401 176.600 0.027 0.000 0.991 121 E CA 1.889 58.303 56.400 0.023 0.000 0.799 121 E CB -0.373 29.340 29.700 0.021 0.000 0.748 121 E HN 0.722 nan 8.360 nan 0.000 0.449 122 D N 0.517 120.931 120.400 0.023 0.000 2.117 122 D HA -0.116 4.524 4.640 0.000 0.000 0.198 122 D C 1.986 178.302 176.300 0.027 0.000 0.982 122 D CA 0.950 54.964 54.000 0.023 0.000 0.828 122 D CB -0.237 40.573 40.800 0.016 0.000 0.967 122 D HN -0.075 nan 8.370 nan 0.000 0.464 123 S N -0.295 115.423 115.700 0.029 0.000 2.353 123 S HA -0.223 4.247 4.470 0.000 0.000 0.222 123 S C 2.050 176.682 174.600 0.054 0.000 1.035 123 S CA 1.471 59.693 58.200 0.036 0.000 1.025 123 S CB -0.414 62.811 63.200 0.042 0.000 0.902 123 S HN 0.315 nan 8.310 nan 0.000 0.440 124 A N 0.630 123.484 122.820 0.057 0.000 1.877 124 A HA -0.038 4.282 4.320 0.000 0.000 0.216 124 A C 2.316 179.953 177.584 0.088 0.000 1.186 124 A CA 1.849 53.932 52.037 0.077 0.000 0.620 124 A CB -1.030 18.003 19.000 0.055 0.000 0.822 124 A HN 0.440 nan 8.150 nan 0.000 0.443 125 V N 0.626 120.579 119.914 0.066 0.000 2.343 125 V HA -0.243 3.877 4.120 0.000 0.000 0.247 125 V C 2.398 178.537 176.094 0.075 0.000 1.051 125 V CA 2.368 64.708 62.300 0.067 0.000 1.036 125 V CB -0.829 31.022 31.823 0.047 0.000 0.654 125 V HN 0.636 nan 8.190 nan 0.000 0.451 126 D N 0.337 120.772 120.400 0.059 0.000 2.078 126 D HA -0.183 4.457 4.640 0.000 0.000 0.193 126 D C 2.203 178.545 176.300 0.070 0.000 0.990 126 D CA 1.717 55.743 54.000 0.044 0.000 0.827 126 D CB -0.108 40.702 40.800 0.017 0.000 0.975 126 D HN 0.533 nan 8.370 nan 0.000 0.451 127 E N -0.352 119.908 120.200 0.101 0.000 2.110 127 E HA -0.117 4.233 4.350 0.000 0.000 0.193 127 E C 2.348 179.161 176.600 0.356 0.000 0.988 127 E CA 0.631 57.158 56.400 0.211 0.000 0.804 127 E CB -0.022 29.813 29.700 0.225 0.000 0.745 127 E HN 0.425 nan 8.360 nan 0.000 0.458 128 I N 0.781 121.522 120.570 0.284 0.000 2.315 128 I HA -0.236 3.934 4.170 0.000 0.000 0.248 128 I C 2.575 178.893 176.117 0.335 0.000 1.117 128 I CA 1.115 62.627 61.300 0.353 0.000 1.404 128 I CB -0.369 37.767 38.000 0.226 0.000 1.071 128 I HN 0.137 nan 8.210 nan 0.000 0.419 129 S N 1.055 116.871 115.700 0.194 0.000 2.428 129 S HA -0.053 4.417 4.470 0.000 0.000 0.230 129 S C 1.957 176.600 174.600 0.071 0.000 1.014 129 S CA 0.614 58.893 58.200 0.132 0.000 0.957 129 S CB -0.514 62.730 63.200 0.074 0.000 0.784 129 S HN 0.404 nan 8.310 nan 0.000 0.499 130 I N -0.604 119.975 120.570 0.016 0.000 2.286 130 I HA -0.046 4.124 4.170 0.000 0.000 0.245 130 I C 2.056 177.975 176.117 -0.330 0.000 1.104 130 I CA 1.272 62.444 61.300 -0.212 0.000 1.397 130 I CB -0.222 37.560 38.000 -0.363 0.000 1.072 130 I HN 0.366 nan 8.210 nan 0.000 0.417 131 W N -0.589 120.700 121.300 -0.019 0.000 2.812 131 W HA 0.108 4.768 4.660 0.000 0.000 0.263 131 W C 0.366 176.598 176.519 -0.478 0.000 1.284 131 W CA -0.087 57.127 57.345 -0.219 0.000 1.430 131 W CB 0.207 29.528 29.460 -0.232 0.000 1.088 131 W HN -0.124 nan 8.180 nan 0.000 0.623 132 F N 0.894 121.016 119.950 0.286 0.000 2.646 132 F HA 0.297 4.824 4.527 0.000 0.000 0.336 132 F C -1.693 174.177 175.800 0.116 0.000 1.437 132 F CA -2.103 56.014 58.000 0.196 0.000 1.142 132 F CB 0.553 39.655 39.000 0.170 0.000 1.530 132 F HN -0.280 nan 8.300 nan 0.000 0.591 133 P HA -0.136 nan 4.420 nan 0.000 0.231 133 P C -0.036 177.330 177.300 0.110 0.000 1.154 133 P CA 0.956 64.120 63.100 0.107 0.000 0.762 133 P CB 0.137 31.867 31.700 0.050 0.000 0.790 134 E N 0.000 120.290 120.200 0.150 0.000 2.725 134 E HA 0.000 4.350 4.350 0.000 0.000 0.291 134 E CA 0.000 56.471 56.400 0.118 0.000 0.976 134 E CB 0.000 29.776 29.700 0.127 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440