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 209l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.773 176.300 -0.879 0.000 1.140 1 M CA 0.000 54.882 55.300 -0.697 0.000 0.988 1 M CB 0.000 31.924 32.600 -1.127 0.000 1.302 2 N N 1.523 119.633 118.700 -0.983 0.000 3.533 2 N HA 0.265 5.005 4.740 -0.000 0.000 0.229 2 N C -0.207 175.050 175.510 -0.422 0.000 1.418 2 N CA -0.306 52.362 53.050 -0.636 0.000 0.880 2 N CB -0.095 38.332 38.487 -0.100 0.000 1.415 2 N HN 0.687 nan 8.380 nan 0.000 0.491 3 I N -0.029 120.483 120.570 -0.097 0.000 2.229 3 I HA -0.156 4.014 4.170 -0.000 0.000 0.250 3 I C 1.173 177.097 176.117 -0.321 0.000 1.096 3 I CA 1.690 62.902 61.300 -0.146 0.000 1.358 3 I CB -0.386 37.491 38.000 -0.205 0.000 1.047 3 I HN 0.559 nan 8.210 nan 0.000 0.422 4 F N 0.780 120.644 119.950 -0.143 0.000 2.060 4 F HA -0.162 4.365 4.527 -0.000 0.000 0.295 4 F C 2.597 178.407 175.800 0.017 0.000 1.120 4 F CA 2.050 60.005 58.000 -0.076 0.000 1.205 4 F CB -0.943 38.016 39.000 -0.068 0.000 0.986 4 F HN 0.045 nan 8.300 nan 0.000 0.470 5 E N 0.047 120.303 120.200 0.092 0.000 2.070 5 E HA -0.305 4.044 4.350 -0.000 0.000 0.197 5 E C 2.232 178.740 176.600 -0.152 0.000 1.004 5 E CA 1.718 58.087 56.400 -0.052 0.000 0.805 5 E CB -0.282 29.304 29.700 -0.190 0.000 0.744 5 E HN 0.371 nan 8.360 nan 0.000 0.451 6 M N 0.167 119.585 119.600 -0.304 0.000 2.149 6 M HA -0.194 4.286 4.480 -0.000 0.000 0.261 6 M C 1.769 177.895 176.300 -0.289 0.000 1.064 6 M CA 1.514 56.537 55.300 -0.463 0.000 1.102 6 M CB 0.059 32.345 32.600 -0.524 0.000 1.369 6 M HN 0.137 nan 8.290 nan 0.000 0.408 7 L N -0.436 120.693 121.223 -0.158 0.000 2.270 7 L HA -0.066 4.274 4.340 -0.000 0.000 0.210 7 L C 2.589 179.412 176.870 -0.079 0.000 1.104 7 L CA 0.618 55.389 54.840 -0.115 0.000 0.804 7 L CB -0.406 41.591 42.059 -0.103 0.000 0.937 7 L HN 0.345 nan 8.230 nan 0.000 0.450 8 R N 0.497 120.983 120.500 -0.023 0.000 2.090 8 R HA -0.133 4.207 4.340 -0.000 0.000 0.228 8 R C 2.045 178.295 176.300 -0.083 0.000 1.110 8 R CA 1.389 57.421 56.100 -0.114 0.000 0.973 8 R CB -0.196 30.074 30.300 -0.050 0.000 0.869 8 R HN 0.067 nan 8.270 nan 0.000 0.440 9 I N 1.554 122.091 120.570 -0.055 0.000 2.226 9 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 9 I C 1.432 177.557 176.117 0.013 0.000 1.100 9 I CA 1.598 62.898 61.300 0.001 0.000 1.374 9 I CB -0.453 37.593 38.000 0.076 0.000 1.057 9 I HN 0.198 nan 8.210 nan 0.000 0.413 10 D N -0.171 120.221 120.400 -0.015 0.000 2.162 10 D HA -0.080 4.560 4.640 -0.000 0.000 0.205 10 D C 2.148 178.397 176.300 -0.085 0.000 0.964 10 D CA 0.800 54.772 54.000 -0.047 0.000 0.847 10 D CB -0.082 40.651 40.800 -0.112 0.000 0.988 10 D HN 0.307 nan 8.370 nan 0.000 0.480 11 E N 0.419 120.568 120.200 -0.085 0.000 2.112 11 E HA 0.155 4.505 4.350 -0.000 0.000 0.190 11 E C 1.280 177.859 176.600 -0.036 0.000 0.979 11 E CA 0.745 57.126 56.400 -0.031 0.000 0.814 11 E CB 0.208 29.927 29.700 0.033 0.000 0.762 11 E HN 0.227 nan 8.360 nan 0.000 0.460 12 G N 1.171 109.922 108.800 -0.081 0.000 2.746 12 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.685 12 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.685 12 G C -0.934 173.908 174.900 -0.096 0.000 1.350 12 G CA -0.183 44.866 45.100 -0.085 0.000 0.837 12 G HN 0.224 nan 8.290 nan 0.000 0.564 13 L N -0.138 121.029 121.223 -0.093 0.000 2.372 13 L HA 0.913 5.253 4.340 -0.000 0.000 0.273 13 L C -0.092 176.745 176.870 -0.054 0.000 0.989 13 L CA -0.912 53.882 54.840 -0.075 0.000 0.841 13 L CB 1.448 43.458 42.059 -0.080 0.000 1.225 13 L HN 0.748 nan 8.230 nan 0.000 0.414 14 R N 3.629 124.130 120.500 0.003 0.000 2.494 14 R HA 0.555 4.895 4.340 -0.000 0.000 0.305 14 R C -0.161 176.208 176.300 0.115 0.000 0.959 14 R CA -0.352 55.762 56.100 0.023 0.000 0.864 14 R CB 1.678 31.906 30.300 -0.119 0.000 1.159 14 R HN 0.801 nan 8.270 nan 0.000 0.446 15 L N 2.313 123.579 121.223 0.072 0.000 2.818 15 L HA 0.374 4.714 4.340 -0.000 0.000 0.243 15 L C 0.095 177.016 176.870 0.085 0.000 1.185 15 L CA 0.144 55.028 54.840 0.074 0.000 0.988 15 L CB 0.187 42.269 42.059 0.038 0.000 1.292 15 L HN 0.274 nan 8.230 nan 0.000 0.519 16 K N 1.247 121.725 120.400 0.131 0.000 2.513 16 K HA 0.368 4.688 4.320 -0.000 0.000 0.251 16 K C -0.496 176.237 176.600 0.221 0.000 0.939 16 K CA -0.690 55.671 56.287 0.124 0.000 0.793 16 K CB 2.301 34.850 32.500 0.082 0.000 1.241 16 K HN -0.096 nan 8.250 nan 0.000 0.431 17 I N 5.566 126.216 120.570 0.133 0.000 2.906 17 I HA -0.162 4.008 4.170 -0.000 0.000 0.302 17 I C -0.001 176.259 176.117 0.238 0.000 1.220 17 I CA 0.791 62.153 61.300 0.105 0.000 1.441 17 I CB -0.359 37.604 38.000 -0.061 0.000 1.336 17 I HN 0.527 nan 8.210 nan 0.000 0.565 18 Y N 5.195 125.584 120.300 0.148 0.000 2.677 18 Y HA 0.634 5.184 4.550 -0.000 0.000 0.334 18 Y C -1.112 174.950 175.900 0.271 0.000 1.154 18 Y CA -1.659 56.548 58.100 0.178 0.000 1.070 18 Y CB 0.850 39.371 38.460 0.103 0.000 1.294 18 Y HN 0.257 nan 8.280 nan 0.000 0.475 19 K N 1.704 122.285 120.400 0.302 0.000 2.130 19 K HA 0.288 4.608 4.320 -0.000 0.000 0.268 19 K C -1.184 175.536 176.600 0.201 0.000 0.983 19 K CA -0.624 55.716 56.287 0.088 0.000 0.893 19 K CB 1.591 34.075 32.500 -0.028 0.000 1.066 19 K HN 0.869 nan 8.250 nan 0.000 0.450 20 D N -0.364 120.067 120.400 0.052 0.000 2.478 20 D HA 0.005 4.645 4.640 -0.000 0.000 0.269 20 D C 1.236 177.525 176.300 -0.018 0.000 1.232 20 D CA -0.462 53.611 54.000 0.123 0.000 1.059 20 D CB -0.016 40.846 40.800 0.104 0.000 1.104 20 D HN 0.552 nan 8.370 nan 0.000 0.566 21 T N -2.250 112.308 114.554 0.007 0.000 2.680 21 T HA -0.277 4.072 4.350 -0.000 0.000 0.268 21 T C 1.166 175.774 174.700 -0.154 0.000 1.033 21 T CA 1.471 63.550 62.100 -0.035 0.000 1.152 21 T CB -0.566 68.321 68.868 0.031 0.000 0.859 21 T HN 0.523 nan 8.240 nan 0.000 0.452 22 E N 1.270 121.293 120.200 -0.296 0.000 2.481 22 E HA 0.240 4.590 4.350 -0.000 0.000 0.195 22 E C 1.593 177.661 176.600 -0.885 0.000 1.047 22 E CA 0.496 56.554 56.400 -0.569 0.000 0.867 22 E CB -0.139 29.178 29.700 -0.638 0.000 0.858 22 E HN 0.808 nan 8.360 nan 0.000 0.513 23 G N 1.377 109.817 108.800 -0.601 0.000 2.149 23 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.235 23 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.235 23 G C -0.257 174.387 174.900 -0.426 0.000 1.018 23 G CA -0.046 44.791 45.100 -0.438 0.000 0.728 23 G HN 0.099 nan 8.290 nan 0.000 0.508 24 Y N -1.053 119.128 120.300 -0.198 0.000 2.392 24 Y HA 0.672 5.222 4.550 0.000 0.000 0.323 24 Y C 0.564 176.303 175.900 -0.267 0.000 1.291 24 Y CA -2.361 55.589 58.100 -0.251 0.000 1.345 24 Y CB 0.396 38.780 38.460 -0.126 0.000 1.320 24 Y HN 0.128 nan 8.280 nan 0.000 0.518 25 Y N 0.929 121.296 120.300 0.110 0.000 2.404 25 Y HA 0.383 4.933 4.550 -0.000 0.000 0.344 25 Y C 0.277 176.101 175.900 -0.127 0.000 0.995 25 Y CA -0.823 57.253 58.100 -0.040 0.000 1.201 25 Y CB 0.117 38.568 38.460 -0.015 0.000 1.151 25 Y HN 0.467 nan 8.280 nan 0.000 0.517 26 T N 3.136 117.605 114.554 -0.143 0.000 2.865 26 T HA 0.812 5.162 4.350 -0.000 0.000 0.294 26 T C -1.097 173.288 174.700 -0.526 0.000 1.119 26 T CA -0.857 61.047 62.100 -0.328 0.000 1.007 26 T CB 2.535 71.172 68.868 -0.385 0.000 1.225 26 T HN 0.448 nan 8.240 nan 0.000 0.515 27 I N -1.032 119.436 120.570 -0.170 0.000 3.021 27 I HA 0.541 4.711 4.170 -0.000 0.000 0.305 27 I C 0.486 176.750 176.117 0.245 0.000 1.434 27 I CA 0.595 61.951 61.300 0.094 0.000 0.969 27 I CB 1.354 39.412 38.000 0.096 0.000 1.328 27 I HN 1.165 nan 8.210 nan 0.000 0.486 28 G N 4.929 113.885 108.800 0.260 0.000 2.561 28 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.289 28 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.289 28 G C 0.003 174.979 174.900 0.126 0.000 1.169 28 G CA 0.246 45.442 45.100 0.160 0.000 0.980 28 G HN 0.947 nan 8.290 nan 0.000 0.550 29 I N 2.167 122.739 120.570 0.002 0.000 2.889 29 I HA 0.510 4.680 4.170 -0.000 0.000 0.315 29 I C 1.675 177.880 176.117 0.147 0.000 1.207 29 I CA 0.603 61.816 61.300 -0.146 0.000 1.202 29 I CB -1.180 36.329 38.000 -0.819 0.000 1.693 29 I HN 2.111 nan 8.210 nan 0.000 0.538 30 G N 1.828 110.805 108.800 0.296 0.000 2.316 30 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.203 30 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.203 30 G C 0.446 175.465 174.900 0.198 0.000 0.999 30 G CA -0.422 44.914 45.100 0.393 0.000 0.649 30 G HN 0.536 nan 8.290 nan 0.000 0.489 31 H N 1.065 120.227 119.070 0.154 0.000 3.299 31 H HA 0.259 4.815 4.556 -0.000 0.000 0.225 31 H C 0.847 176.179 175.328 0.007 0.000 0.834 31 H CA 0.443 56.530 56.048 0.065 0.000 1.370 31 H CB -0.126 29.686 29.762 0.084 0.000 1.526 31 H HN 0.515 nan 8.280 nan 0.000 0.504 32 L N 5.629 126.573 121.223 -0.467 0.000 2.456 32 L HA 0.062 4.402 4.340 -0.000 0.000 0.277 32 L C 0.036 176.747 176.870 -0.265 0.000 1.124 32 L CA 0.219 54.892 54.840 -0.279 0.000 0.880 32 L CB 0.244 42.157 42.059 -0.244 0.000 1.192 32 L HN 0.699 nan 8.230 nan 0.000 0.463 33 L N 3.439 124.634 121.223 -0.047 0.000 2.084 33 L HA 0.231 4.571 4.340 -0.000 0.000 0.202 33 L C 0.989 177.867 176.870 0.014 0.000 1.074 33 L CA 0.959 55.821 54.840 0.037 0.000 0.757 33 L CB -0.394 41.713 42.059 0.081 0.000 0.918 33 L HN 0.796 nan 8.230 nan 0.000 0.444 34 T N -2.186 112.397 114.554 0.048 0.000 3.003 34 T HA 0.177 4.527 4.350 -0.000 0.000 0.354 34 T C -0.229 174.455 174.700 -0.026 0.000 1.651 34 T CA -0.682 61.423 62.100 0.009 0.000 1.103 34 T CB 1.490 70.380 68.868 0.037 0.000 1.450 34 T HN -0.017 nan 8.240 nan 0.000 0.484 35 K N 1.287 121.557 120.400 -0.217 0.000 2.365 35 K HA 0.155 4.475 4.320 -0.000 0.000 0.197 35 K C 1.384 177.868 176.600 -0.194 0.000 1.042 35 K CA 0.407 56.404 56.287 -0.483 0.000 0.987 35 K CB 0.033 32.109 32.500 -0.706 0.000 0.779 35 K HN 0.639 nan 8.250 nan 0.000 0.484 36 S N 0.993 116.663 115.700 -0.050 0.000 2.639 36 S HA -0.069 4.401 4.470 -0.000 0.000 0.252 36 S C -1.597 173.035 174.600 0.052 0.000 1.413 36 S CA -0.461 57.753 58.200 0.024 0.000 0.974 36 S CB 0.059 63.295 63.200 0.059 0.000 0.899 36 S HN 0.040 nan 8.310 nan 0.000 0.562 37 P HA -0.220 nan 4.420 nan 0.000 0.277 37 P C 0.298 177.739 177.300 0.235 0.000 0.816 37 P CA 1.496 64.666 63.100 0.117 0.000 1.003 37 P CB -1.432 30.309 31.700 0.070 0.000 0.904 38 S N -0.106 115.692 115.700 0.163 0.000 2.422 38 S HA 0.190 4.660 4.470 -0.000 0.000 0.283 38 S C 1.352 176.011 174.600 0.099 0.000 1.163 38 S CA -0.597 57.685 58.200 0.137 0.000 1.054 38 S CB -0.474 62.765 63.200 0.064 0.000 0.967 38 S HN 0.300 nan 8.310 nan 0.000 0.499 39 L N 6.408 127.653 121.223 0.038 0.000 2.201 39 L HA -0.360 3.979 4.340 -0.000 0.000 0.233 39 L C 1.988 178.723 176.870 -0.225 0.000 1.115 39 L CA 2.154 56.788 54.840 -0.343 0.000 0.840 39 L CB -1.273 40.666 42.059 -0.199 0.000 0.924 39 L HN 0.737 nan 8.230 nan 0.000 0.450 40 N N -0.315 118.327 118.700 -0.096 0.000 2.049 40 N HA -0.297 4.443 4.740 -0.000 0.000 0.198 40 N C 1.733 177.212 175.510 -0.051 0.000 1.030 40 N CA 2.192 55.207 53.050 -0.060 0.000 0.870 40 N CB -0.661 37.812 38.487 -0.024 0.000 1.045 40 N HN 0.607 nan 8.380 nan 0.000 0.434 41 A N 1.400 124.204 122.820 -0.026 0.000 1.873 41 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 41 A C 2.515 180.087 177.584 -0.020 0.000 1.193 41 A CA 2.510 54.544 52.037 -0.005 0.000 0.629 41 A CB -0.981 18.036 19.000 0.029 0.000 0.826 41 A HN 0.423 nan 8.150 nan 0.000 0.447 42 A N -0.991 121.796 122.820 -0.055 0.000 1.969 42 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 42 A C 2.109 179.641 177.584 -0.088 0.000 1.169 42 A CA 1.881 53.876 52.037 -0.071 0.000 0.635 42 A CB -0.366 18.535 19.000 -0.165 0.000 0.810 42 A HN 0.538 nan 8.150 nan 0.000 0.445 43 K N 0.169 120.496 120.400 -0.121 0.000 2.025 43 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 43 K C 2.509 179.082 176.600 -0.045 0.000 1.049 43 K CA 1.606 57.840 56.287 -0.088 0.000 0.933 43 K CB -0.193 32.252 32.500 -0.091 0.000 0.714 43 K HN 0.613 nan 8.250 nan 0.000 0.438 44 S N 0.841 116.519 115.700 -0.036 0.000 2.383 44 S HA -0.190 4.280 4.470 -0.000 0.000 0.229 44 S C 1.825 176.419 174.600 -0.009 0.000 1.030 44 S CA 1.167 59.355 58.200 -0.019 0.000 1.002 44 S CB -0.264 62.927 63.200 -0.015 0.000 0.829 44 S HN 0.216 nan 8.310 nan 0.000 0.467 45 E N 0.915 121.113 120.200 -0.005 0.000 2.051 45 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 45 E C 2.105 178.717 176.600 0.020 0.000 0.991 45 E CA 1.142 57.550 56.400 0.014 0.000 0.799 45 E CB -0.611 29.104 29.700 0.025 0.000 0.748 45 E HN 0.500 nan 8.360 nan 0.000 0.449 46 L N 2.121 123.351 121.223 0.011 0.000 2.042 46 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 46 L C 1.534 178.399 176.870 -0.008 0.000 1.076 46 L CA 1.918 56.761 54.840 0.004 0.000 0.749 46 L CB -0.771 41.284 42.059 -0.007 0.000 0.893 46 L HN -0.039 nan 8.230 nan 0.000 0.432 47 D N -0.183 120.212 120.400 -0.009 0.000 2.117 47 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 47 D C 2.102 178.398 176.300 -0.006 0.000 0.987 47 D CA 1.430 55.424 54.000 -0.009 0.000 0.829 47 D CB -0.021 40.772 40.800 -0.010 0.000 0.961 47 D HN 0.403 nan 8.370 nan 0.000 0.460 48 K N 0.800 121.198 120.400 -0.002 0.000 2.288 48 K HA 0.069 4.389 4.320 -0.000 0.000 0.201 48 K C 2.000 178.598 176.600 -0.003 0.000 1.048 48 K CA 0.839 57.126 56.287 -0.000 0.000 0.956 48 K CB 0.053 32.556 32.500 0.004 0.000 0.746 48 K HN 0.017 nan 8.250 nan 0.000 0.461 49 A N 1.640 124.456 122.820 -0.007 0.000 1.835 49 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 49 A C 2.034 179.602 177.584 -0.027 0.000 1.199 49 A CA 1.320 53.343 52.037 -0.024 0.000 0.615 49 A CB -0.421 18.545 19.000 -0.058 0.000 0.838 49 A HN 0.065 nan 8.150 nan 0.000 0.444 50 I N -0.713 119.841 120.570 -0.026 0.000 2.202 50 I HA 0.037 4.207 4.170 -0.000 0.000 0.242 50 I C 1.731 177.842 176.117 -0.010 0.000 1.091 50 I CA 1.403 62.692 61.300 -0.019 0.000 1.368 50 I CB -2.052 35.939 38.000 -0.016 0.000 1.058 50 I HN 0.668 nan 8.210 nan 0.000 0.410 51 G N 1.991 110.786 108.800 -0.008 0.000 2.470 51 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.286 51 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.286 51 G C 0.567 175.465 174.900 -0.004 0.000 1.115 51 G CA 0.535 45.632 45.100 -0.005 0.000 1.122 51 G HN 0.688 nan 8.290 nan 0.000 0.522 52 R N -0.843 119.654 120.500 -0.005 0.000 2.401 52 R HA 0.096 4.436 4.340 -0.000 0.000 0.152 52 R C 0.273 176.570 176.300 -0.004 0.000 0.549 52 R CA 0.370 56.467 56.100 -0.004 0.000 0.764 52 R CB -1.088 29.210 30.300 -0.003 0.000 1.258 52 R HN 1.128 nan 8.270 nan 0.000 0.520 53 N N 0.346 119.042 118.700 -0.006 0.000 2.621 53 N HA -0.217 4.523 4.740 -0.000 0.000 0.269 53 N C 0.495 176.001 175.510 -0.007 0.000 1.154 53 N CA 1.236 54.281 53.050 -0.007 0.000 0.696 53 N CB -1.676 36.807 38.487 -0.006 0.000 0.878 53 N HN 0.620 nan 8.380 nan 0.000 0.550 54 T N -2.863 111.686 114.554 -0.008 0.000 2.896 54 T HA -0.119 4.231 4.350 -0.000 0.000 0.263 54 T C 0.974 175.669 174.700 -0.008 0.000 1.050 54 T CA 0.981 63.077 62.100 -0.006 0.000 1.140 54 T CB -0.062 68.802 68.868 -0.006 0.000 0.877 54 T HN 0.802 nan 8.240 nan 0.000 0.457 55 N N 1.320 120.011 118.700 -0.015 0.000 2.754 55 N HA -0.220 4.520 4.740 -0.000 0.000 0.248 55 N C 0.872 176.370 175.510 -0.019 0.000 1.093 55 N CA 1.171 54.210 53.050 -0.019 0.000 0.699 55 N CB -1.642 36.838 38.487 -0.012 0.000 1.016 55 N HN 1.259 nan 8.380 nan 0.000 0.552 56 G N -1.965 106.822 108.800 -0.022 0.000 2.143 56 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.249 56 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.249 56 G C -0.132 174.774 174.900 0.010 0.000 0.981 56 G CA 0.416 45.506 45.100 -0.016 0.000 0.665 56 G HN 0.699 nan 8.290 nan 0.000 0.528 57 V N 1.105 121.024 119.914 0.009 0.000 2.604 57 V HA 0.848 4.968 4.120 -0.000 0.000 0.305 57 V C 0.509 176.613 176.094 0.016 0.000 1.043 57 V CA -0.269 62.042 62.300 0.018 0.000 0.888 57 V CB 1.760 33.591 31.823 0.014 0.000 0.995 57 V HN 0.766 nan 8.190 nan 0.000 0.429 58 I N 0.966 121.551 120.570 0.024 0.000 3.516 58 I HA 0.994 5.164 4.170 -0.000 0.000 0.307 58 I C -0.062 176.066 176.117 0.019 0.000 1.157 58 I CA -0.662 60.650 61.300 0.020 0.000 0.983 58 I CB 2.406 40.420 38.000 0.023 0.000 1.351 58 I HN 0.658 nan 8.210 nan 0.000 0.484 59 T N -2.787 111.777 114.554 0.018 0.000 2.907 59 T HA 0.449 4.799 4.350 -0.000 0.000 0.290 59 T C 0.486 175.198 174.700 0.019 0.000 1.066 59 T CA -0.809 61.300 62.100 0.015 0.000 1.012 59 T CB 1.995 70.870 68.868 0.011 0.000 1.184 59 T HN 0.721 nan 8.240 nan 0.000 0.522 60 K N 0.194 120.603 120.400 0.015 0.000 2.044 60 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 60 K C 1.516 178.132 176.600 0.027 0.000 1.049 60 K CA 2.155 58.452 56.287 0.017 0.000 0.927 60 K CB -0.354 32.152 32.500 0.009 0.000 0.713 60 K HN 0.627 nan 8.250 nan 0.000 0.443 61 D N 0.515 120.928 120.400 0.022 0.000 2.097 61 D HA -0.158 4.482 4.640 -0.000 0.000 0.195 61 D C 1.845 178.165 176.300 0.034 0.000 0.989 61 D CA 1.145 55.161 54.000 0.026 0.000 0.827 61 D CB -0.103 40.708 40.800 0.017 0.000 0.966 61 D HN 0.340 nan 8.370 nan 0.000 0.456 62 E N 0.733 120.949 120.200 0.025 0.000 2.038 62 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 62 E C 2.157 178.778 176.600 0.034 0.000 1.000 62 E CA 1.144 57.557 56.400 0.022 0.000 0.803 62 E CB -0.080 29.628 29.700 0.013 0.000 0.750 62 E HN 0.181 nan 8.360 nan 0.000 0.448 63 A N 1.471 124.317 122.820 0.043 0.000 1.883 63 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 63 A C 2.065 179.720 177.584 0.118 0.000 1.186 63 A CA 1.923 53.997 52.037 0.062 0.000 0.624 63 A CB -0.644 18.382 19.000 0.043 0.000 0.822 63 A HN 0.391 nan 8.150 nan 0.000 0.444 64 E N -0.127 120.142 120.200 0.115 0.000 2.204 64 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 64 E C 2.007 178.721 176.600 0.190 0.000 0.990 64 E CA 1.445 57.954 56.400 0.183 0.000 0.821 64 E CB -0.141 29.631 29.700 0.121 0.000 0.750 64 E HN 0.617 nan 8.360 nan 0.000 0.477 65 K N 0.216 120.687 120.400 0.118 0.000 2.031 65 K HA -0.120 4.199 4.320 -0.000 0.000 0.205 65 K C 2.039 178.706 176.600 0.113 0.000 1.049 65 K CA 0.788 57.131 56.287 0.093 0.000 0.939 65 K CB 0.003 32.531 32.500 0.046 0.000 0.717 65 K HN 0.178 nan 8.250 nan 0.000 0.438 66 L N 1.128 122.408 121.223 0.095 0.000 2.046 66 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 66 L C 2.303 179.337 176.870 0.273 0.000 1.077 66 L CA 1.347 56.226 54.840 0.066 0.000 0.747 66 L CB -1.391 40.612 42.059 -0.095 0.000 0.896 66 L HN 0.171 nan 8.230 nan 0.000 0.432 67 F N 1.376 121.418 119.950 0.154 0.000 2.025 67 F HA -0.306 4.221 4.527 -0.000 0.000 0.297 67 F C 2.403 178.362 175.800 0.266 0.000 1.132 67 F CA 1.887 60.032 58.000 0.241 0.000 1.191 67 F CB -0.896 38.230 39.000 0.210 0.000 0.963 67 F HN 0.211 nan 8.300 nan 0.000 0.481 68 N N 0.151 118.973 118.700 0.202 0.000 2.049 68 N HA -0.294 4.446 4.740 -0.000 0.000 0.198 68 N C 1.854 177.426 175.510 0.104 0.000 1.030 68 N CA 2.351 55.474 53.050 0.121 0.000 0.870 68 N CB -0.471 38.097 38.487 0.134 0.000 1.045 68 N HN 0.596 nan 8.380 nan 0.000 0.434 69 Q N 0.100 119.977 119.800 0.128 0.000 2.030 69 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 69 Q C 0.992 177.074 176.000 0.137 0.000 0.986 69 Q CA 1.532 57.404 55.803 0.114 0.000 0.843 69 Q CB -0.409 28.387 28.738 0.097 0.000 0.904 69 Q HN 0.309 nan 8.270 nan 0.000 0.420 70 D N 0.906 121.436 120.400 0.216 0.000 2.133 70 D HA -0.151 4.489 4.640 -0.000 0.000 0.192 70 D C 2.105 178.580 176.300 0.291 0.000 1.001 70 D CA 1.406 55.570 54.000 0.274 0.000 0.844 70 D CB -0.266 40.829 40.800 0.492 0.000 0.944 70 D HN 0.124 nan 8.370 nan 0.000 0.447 71 V N 0.451 120.452 119.914 0.146 0.000 2.270 71 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 71 V C 0.509 176.599 176.094 -0.006 0.000 1.043 71 V CA 1.031 63.295 62.300 -0.060 0.000 1.014 71 V CB -0.521 30.949 31.823 -0.588 0.000 0.645 71 V HN 0.106 nan 8.190 nan 0.000 0.447 72 D N -0.422 119.992 120.400 0.022 0.000 2.433 72 D HA 0.347 4.987 4.640 -0.000 0.000 0.274 72 D C 0.527 176.864 176.300 0.063 0.000 1.344 72 D CA 1.146 55.177 54.000 0.052 0.000 0.989 72 D CB 0.346 41.187 40.800 0.069 0.000 1.116 72 D HN 0.480 nan 8.370 nan 0.000 0.533 73 A N 2.552 125.425 122.820 0.087 0.000 3.332 73 A HA -0.049 4.271 4.320 -0.000 0.000 0.195 73 A C 1.837 179.444 177.584 0.038 0.000 0.914 73 A CA 0.693 52.762 52.037 0.053 0.000 2.116 73 A CB -1.669 17.355 19.000 0.039 0.000 0.584 73 A HN 0.589 nan 8.150 nan 0.000 0.540 74 A N 0.406 123.264 122.820 0.064 0.000 1.849 74 A HA 0.050 4.370 4.320 -0.000 0.000 0.217 74 A C 2.114 179.747 177.584 0.082 0.000 1.202 74 A CA 2.915 54.992 52.037 0.067 0.000 0.629 74 A CB -1.308 17.748 19.000 0.093 0.000 0.834 74 A HN 1.318 nan 8.150 nan 0.000 0.447 75 V N 0.310 120.309 119.914 0.142 0.000 2.252 75 V HA -0.375 3.745 4.120 -0.000 0.000 0.255 75 V C 2.756 178.948 176.094 0.162 0.000 1.071 75 V CA 2.730 65.157 62.300 0.212 0.000 1.050 75 V CB -0.820 31.167 31.823 0.274 0.000 0.654 75 V HN 0.668 nan 8.190 nan 0.000 0.448 76 R N -0.172 120.337 120.500 0.015 0.000 2.070 76 R HA -0.143 4.197 4.340 -0.000 0.000 0.233 76 R C 2.396 178.500 176.300 -0.326 0.000 1.137 76 R CA 1.916 57.693 56.100 -0.540 0.000 0.945 76 R CB -0.910 28.930 30.300 -0.765 0.000 0.845 76 R HN 0.568 nan 8.270 nan 0.000 0.430 77 G N 1.757 110.457 108.800 -0.167 0.000 2.442 77 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.219 77 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.219 77 G C 1.592 176.446 174.900 -0.077 0.000 1.141 77 G CA 0.899 45.932 45.100 -0.111 0.000 0.763 77 G HN 0.272 nan 8.290 nan 0.000 0.554 78 I N 0.683 121.236 120.570 -0.028 0.000 2.091 78 I HA -0.202 3.968 4.170 -0.000 0.000 0.239 78 I C 2.468 178.542 176.117 -0.072 0.000 1.061 78 I CA 1.324 62.619 61.300 -0.008 0.000 1.317 78 I CB -0.685 37.367 38.000 0.087 0.000 1.031 78 I HN 0.140 nan 8.210 nan 0.000 0.401 79 L N -0.109 121.068 121.223 -0.077 0.000 2.554 79 L HA 0.097 4.437 4.340 -0.000 0.000 0.226 79 L C 2.398 179.195 176.870 -0.121 0.000 1.137 79 L CA 0.598 55.366 54.840 -0.119 0.000 0.863 79 L CB -0.879 41.107 42.059 -0.122 0.000 0.985 79 L HN 0.102 nan 8.230 nan 0.000 0.451 80 R N 1.524 121.940 120.500 -0.140 0.000 2.088 80 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 80 R C 1.091 177.333 176.300 -0.097 0.000 1.136 80 R CA 1.535 57.552 56.100 -0.138 0.000 0.926 80 R CB -0.164 30.049 30.300 -0.145 0.000 0.837 80 R HN 0.568 nan 8.270 nan 0.000 0.429 81 N N -0.331 118.318 118.700 -0.085 0.000 2.328 81 N HA 0.129 4.869 4.740 -0.000 0.000 0.277 81 N C 0.477 175.938 175.510 -0.083 0.000 1.286 81 N CA 0.496 53.504 53.050 -0.070 0.000 0.949 81 N CB 0.128 38.582 38.487 -0.056 0.000 1.136 81 N HN 0.392 nan 8.380 nan 0.000 0.550 82 A N -1.743 121.032 122.820 -0.075 0.000 2.861 82 A HA -0.323 3.997 4.320 -0.000 0.000 0.261 82 A C 0.791 178.327 177.584 -0.079 0.000 1.351 82 A CA 2.146 54.132 52.037 -0.085 0.000 0.904 82 A CB -1.989 16.934 19.000 -0.128 0.000 1.076 82 A HN 1.012 nan 8.150 nan 0.000 0.729 83 K N -3.195 117.164 120.400 -0.068 0.000 1.939 83 K HA -0.204 4.116 4.320 -0.000 0.000 0.165 83 K C 0.604 177.153 176.600 -0.085 0.000 1.508 83 K CA 3.235 59.484 56.287 -0.063 0.000 0.525 83 K CB -1.713 30.760 32.500 -0.045 0.000 0.615 83 K HN 2.004 nan 8.250 nan 0.000 0.888 84 L N -1.369 119.805 121.223 -0.082 0.000 3.948 84 L HA -0.279 4.061 4.340 -0.000 0.000 0.453 84 L C 1.315 178.108 176.870 -0.128 0.000 1.137 84 L CA 2.685 57.453 54.840 -0.119 0.000 0.881 84 L CB -2.552 39.399 42.059 -0.180 0.000 1.797 84 L HN 0.719 nan 8.230 nan 0.000 0.957 85 K N 0.944 121.296 120.400 -0.080 0.000 2.026 85 K HA -0.039 4.281 4.320 -0.000 0.000 0.208 85 K C -0.566 176.033 176.600 -0.002 0.000 1.048 85 K CA 1.358 57.616 56.287 -0.048 0.000 0.929 85 K CB -0.939 31.531 32.500 -0.051 0.000 0.713 85 K HN 0.512 nan 8.250 nan 0.000 0.439 86 P HA -0.173 nan 4.420 nan 0.000 0.220 86 P C 1.698 178.987 177.300 -0.018 0.000 1.144 86 P CA 1.126 64.225 63.100 -0.001 0.000 0.800 86 P CB -0.228 31.468 31.700 -0.006 0.000 0.772 87 V N -1.381 118.483 119.914 -0.083 0.000 2.358 87 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 87 V C 2.389 178.406 176.094 -0.127 0.000 1.047 87 V CA 1.468 63.672 62.300 -0.158 0.000 1.035 87 V CB -1.672 29.896 31.823 -0.424 0.000 0.658 87 V HN -0.041 nan 8.190 nan 0.000 0.452 88 Y N 1.941 122.122 120.300 -0.199 0.000 2.193 88 Y HA -0.218 4.332 4.550 -0.000 0.000 0.285 88 Y C 2.216 178.080 175.900 -0.061 0.000 1.166 88 Y CA 2.443 60.467 58.100 -0.127 0.000 1.181 88 Y CB -0.348 38.049 38.460 -0.105 0.000 0.976 88 Y HN 0.421 nan 8.280 nan 0.000 0.520 89 D N -0.833 119.624 120.400 0.094 0.000 2.123 89 D HA -0.149 4.490 4.640 -0.000 0.000 0.200 89 D C 2.421 178.698 176.300 -0.038 0.000 0.976 89 D CA 1.660 55.689 54.000 0.049 0.000 0.831 89 D CB -0.607 40.252 40.800 0.099 0.000 0.974 89 D HN 0.493 nan 8.370 nan 0.000 0.469 90 S N 0.562 116.245 115.700 -0.029 0.000 2.442 90 S HA -0.079 4.391 4.470 -0.000 0.000 0.236 90 S C 1.329 175.903 174.600 -0.042 0.000 1.007 90 S CA 0.134 58.321 58.200 -0.022 0.000 0.965 90 S CB -0.571 62.631 63.200 0.004 0.000 0.773 90 S HN 0.137 nan 8.310 nan 0.000 0.504 91 L N 2.969 124.138 121.223 -0.090 0.000 2.483 91 L HA 0.153 4.493 4.340 -0.000 0.000 0.277 91 L C 0.666 177.479 176.870 -0.095 0.000 1.248 91 L CA 0.309 55.093 54.840 -0.094 0.000 0.825 91 L CB -0.005 41.967 42.059 -0.146 0.000 1.096 91 L HN 0.556 nan 8.230 nan 0.000 0.512 92 D N 0.553 120.906 120.400 -0.079 0.000 2.272 92 D HA 0.342 4.982 4.640 -0.000 0.000 0.247 92 D C 0.521 176.774 176.300 -0.079 0.000 0.990 92 D CA -0.202 53.755 54.000 -0.073 0.000 0.931 92 D CB 1.882 42.637 40.800 -0.074 0.000 1.195 92 D HN 0.522 nan 8.370 nan 0.000 0.477 93 A N 1.446 124.232 122.820 -0.056 0.000 1.891 93 A HA -0.262 4.057 4.320 -0.000 0.000 0.221 93 A C 2.302 179.838 177.584 -0.081 0.000 1.394 93 A CA 3.194 55.213 52.037 -0.030 0.000 0.730 93 A CB -1.418 17.590 19.000 0.013 0.000 0.845 93 A HN 0.516 nan 8.150 nan 0.000 0.471 94 V N -0.451 119.342 119.914 -0.201 0.000 2.282 94 V HA -0.319 3.801 4.120 -0.000 0.000 0.249 94 V C 2.686 178.630 176.094 -0.250 0.000 1.057 94 V CA 2.612 64.652 62.300 -0.433 0.000 1.032 94 V CB -1.076 30.339 31.823 -0.680 0.000 0.645 94 V HN 0.515 nan 8.190 nan 0.000 0.447 95 R N 0.293 120.705 120.500 -0.146 0.000 2.082 95 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 95 R C 2.465 178.854 176.300 0.149 0.000 1.136 95 R CA 2.009 58.097 56.100 -0.019 0.000 0.935 95 R CB -0.990 29.253 30.300 -0.095 0.000 0.842 95 R HN 0.596 nan 8.270 nan 0.000 0.430 96 R N 0.194 120.726 120.500 0.053 0.000 2.159 96 R HA -0.103 4.237 4.340 -0.000 0.000 0.237 96 R C 1.770 178.112 176.300 0.070 0.000 1.131 96 R CA 1.611 57.741 56.100 0.050 0.000 0.982 96 R CB -0.242 30.011 30.300 -0.079 0.000 0.868 96 R HN 0.252 nan 8.270 nan 0.000 0.453 97 A N 0.884 123.723 122.820 0.033 0.000 1.897 97 A HA 0.014 4.334 4.320 -0.000 0.000 0.215 97 A C 2.422 180.058 177.584 0.087 0.000 1.181 97 A CA 1.299 53.375 52.037 0.064 0.000 0.620 97 A CB -0.725 18.332 19.000 0.096 0.000 0.821 97 A HN 0.527 nan 8.150 nan 0.000 0.443 98 A N -0.498 122.382 122.820 0.100 0.000 1.908 98 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 98 A C 2.056 179.739 177.584 0.165 0.000 1.181 98 A CA 1.757 53.888 52.037 0.158 0.000 0.627 98 A CB -0.603 18.557 19.000 0.267 0.000 0.818 98 A HN 0.414 nan 8.150 nan 0.000 0.445 99 L N 0.113 121.467 121.223 0.217 0.000 1.990 99 L HA -0.191 4.149 4.340 -0.000 0.000 0.213 99 L C 2.452 179.427 176.870 0.176 0.000 1.072 99 L CA 1.805 56.773 54.840 0.212 0.000 0.755 99 L CB -0.939 41.289 42.059 0.281 0.000 0.889 99 L HN 0.470 nan 8.230 nan 0.000 0.432 100 I N -0.610 120.050 120.570 0.150 0.000 2.151 100 I HA -0.378 3.791 4.170 -0.000 0.000 0.243 100 I C 2.409 178.614 176.117 0.147 0.000 1.080 100 I CA 1.595 62.974 61.300 0.132 0.000 1.339 100 I CB -0.551 37.485 38.000 0.060 0.000 1.039 100 I HN 0.448 nan 8.210 nan 0.000 0.409 101 N N 1.610 120.368 118.700 0.096 0.000 2.007 101 N HA -0.227 4.513 4.740 -0.000 0.000 0.197 101 N C 1.980 177.660 175.510 0.282 0.000 1.050 101 N CA 2.104 55.208 53.050 0.090 0.000 0.856 101 N CB -0.270 38.228 38.487 0.017 0.000 1.050 101 N HN 0.252 nan 8.380 nan 0.000 0.423 102 M N -0.114 119.662 119.600 0.293 0.000 2.088 102 M HA -0.175 4.305 4.480 -0.000 0.000 0.256 102 M C 2.233 178.703 176.300 0.283 0.000 1.071 102 M CA 1.508 57.047 55.300 0.398 0.000 1.097 102 M CB -0.605 32.047 32.600 0.088 0.000 1.315 102 M HN -0.039 nan 8.290 nan 0.000 0.406 103 V N -0.309 119.699 119.914 0.156 0.000 3.380 103 V HA -0.043 4.077 4.120 -0.000 0.000 0.268 103 V C 0.227 176.447 176.094 0.210 0.000 1.168 103 V CA 0.408 62.766 62.300 0.096 0.000 1.156 103 V CB -0.572 31.313 31.823 0.102 0.000 0.785 103 V HN 0.260 nan 8.190 nan 0.000 0.487 104 F N 1.002 121.041 119.950 0.147 0.000 2.404 104 F HA 0.432 4.959 4.527 -0.000 0.000 0.345 104 F C 0.389 176.322 175.800 0.222 0.000 1.110 104 F CA -0.517 57.571 58.000 0.147 0.000 1.130 104 F CB 0.860 39.939 39.000 0.131 0.000 1.129 104 F HN -0.066 nan 8.300 nan 0.000 0.500 105 Q N 7.230 126.996 119.800 -0.057 0.000 2.788 105 Q HA 0.196 4.536 4.340 -0.000 0.000 0.278 105 Q C -0.475 175.441 176.000 -0.140 0.000 1.126 105 Q CA -0.783 54.778 55.803 -0.403 0.000 1.017 105 Q CB 1.017 29.340 28.738 -0.693 0.000 1.219 105 Q HN 0.827 nan 8.270 nan 0.000 0.503 106 M N 0.478 120.052 119.600 -0.043 0.000 2.252 106 M HA 0.179 4.659 4.480 -0.000 0.000 0.321 106 M C 0.037 176.302 176.300 -0.059 0.000 1.070 106 M CA 0.883 56.157 55.300 -0.045 0.000 1.143 106 M CB 0.652 33.236 32.600 -0.026 0.000 1.498 106 M HN 0.374 nan 8.290 nan 0.000 0.445 107 G N 3.083 111.849 108.800 -0.057 0.000 2.687 107 G HA2 0.359 4.319 3.960 -0.000 0.000 0.301 107 G HA3 0.359 4.319 3.960 -0.000 0.000 0.301 107 G C -1.398 173.477 174.900 -0.041 0.000 1.416 107 G CA -0.744 44.321 45.100 -0.059 0.000 1.005 107 G HN 0.797 nan 8.290 nan 0.000 0.509 108 E N 1.067 121.250 120.200 -0.028 0.000 3.306 108 E HA 0.115 4.465 4.350 -0.000 0.000 0.230 108 E C 1.150 177.737 176.600 -0.023 0.000 0.992 108 E CA 1.931 58.321 56.400 -0.017 0.000 0.938 108 E CB 0.170 29.864 29.700 -0.009 0.000 0.904 108 E HN 0.766 nan 8.360 nan 0.000 0.568 109 T N -0.222 114.325 114.554 -0.012 0.000 5.442 109 T HA -0.087 4.263 4.350 -0.000 0.000 0.270 109 T C 1.375 176.073 174.700 -0.003 0.000 2.203 109 T CA 0.530 62.623 62.100 -0.013 0.000 3.762 109 T CB -1.499 67.353 68.868 -0.027 0.000 0.358 109 T HN 0.456 nan 8.240 nan 0.000 0.464 110 G N 1.222 110.014 108.800 -0.013 0.000 2.408 110 G HA2 0.120 4.080 3.960 -0.000 0.000 0.215 110 G HA3 0.120 4.080 3.960 -0.000 0.000 0.215 110 G C 1.601 176.515 174.900 0.024 0.000 1.156 110 G CA 1.406 46.496 45.100 -0.016 0.000 0.793 110 G HN 0.617 nan 8.290 nan 0.000 0.535 111 V N 1.831 121.764 119.914 0.031 0.000 2.233 111 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 111 V C 3.354 179.516 176.094 0.113 0.000 1.050 111 V CA 2.136 64.486 62.300 0.084 0.000 1.010 111 V CB -1.094 30.762 31.823 0.055 0.000 0.637 111 V HN 0.470 nan 8.190 nan 0.000 0.444 112 A N 0.567 123.423 122.820 0.060 0.000 1.881 112 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 112 A C 2.448 180.068 177.584 0.060 0.000 1.215 112 A CA 2.719 54.783 52.037 0.045 0.000 0.648 112 A CB -1.632 17.381 19.000 0.022 0.000 0.832 112 A HN 0.582 nan 8.150 nan 0.000 0.455 113 G N -1.352 107.489 108.800 0.068 0.000 2.553 113 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.218 113 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.218 113 G C 1.445 176.423 174.900 0.130 0.000 1.195 113 G CA 1.417 46.563 45.100 0.077 0.000 0.779 113 G HN 0.509 nan 8.290 nan 0.000 0.577 114 F N 2.391 122.336 119.950 -0.009 0.000 2.087 114 F HA -0.191 4.335 4.527 -0.000 0.000 0.299 114 F C 2.910 178.720 175.800 0.015 0.000 1.100 114 F CA 2.207 60.208 58.000 0.002 0.000 1.226 114 F CB -0.882 38.119 39.000 0.001 0.000 0.983 114 F HN 0.169 nan 8.300 nan 0.000 0.479 115 T N 0.959 115.502 114.554 -0.017 0.000 2.684 115 T HA -0.228 4.122 4.350 -0.000 0.000 0.267 115 T C 1.788 176.421 174.700 -0.113 0.000 1.036 115 T CA 1.560 63.581 62.100 -0.132 0.000 1.148 115 T CB -0.464 68.378 68.868 -0.044 0.000 0.863 115 T HN 0.282 nan 8.240 nan 0.000 0.436 116 N N 1.578 120.253 118.700 -0.041 0.000 2.006 116 N HA -0.122 4.618 4.740 -0.000 0.000 0.196 116 N C 2.322 177.810 175.510 -0.037 0.000 1.057 116 N CA 1.933 54.966 53.050 -0.029 0.000 0.853 116 N CB -0.885 37.601 38.487 -0.002 0.000 1.051 116 N HN 0.545 nan 8.380 nan 0.000 0.423 117 S N 0.706 116.398 115.700 -0.014 0.000 2.423 117 S HA -0.144 4.326 4.470 -0.000 0.000 0.238 117 S C 1.985 176.555 174.600 -0.050 0.000 1.028 117 S CA 0.839 59.038 58.200 -0.001 0.000 1.000 117 S CB -0.460 62.776 63.200 0.060 0.000 0.797 117 S HN 0.157 nan 8.310 nan 0.000 0.487 118 L N 2.072 123.201 121.223 -0.157 0.000 2.049 118 L HA 0.128 4.468 4.340 -0.000 0.000 0.203 118 L C 2.761 179.581 176.870 -0.083 0.000 1.074 118 L CA 1.572 56.297 54.840 -0.192 0.000 0.749 118 L CB -0.640 41.166 42.059 -0.422 0.000 0.907 118 L HN 0.306 nan 8.230 nan 0.000 0.439 119 R N -0.305 120.146 120.500 -0.082 0.000 2.070 119 R HA -0.183 4.156 4.340 -0.000 0.000 0.232 119 R C 2.126 178.414 176.300 -0.020 0.000 1.138 119 R CA 1.864 57.935 56.100 -0.048 0.000 0.936 119 R CB -0.996 29.277 30.300 -0.045 0.000 0.839 119 R HN 0.431 nan 8.270 nan 0.000 0.429 120 M N 0.491 120.079 119.600 -0.019 0.000 2.530 120 M HA -0.053 4.427 4.480 -0.000 0.000 0.261 120 M C 1.632 177.937 176.300 0.007 0.000 1.067 120 M CA 1.629 56.926 55.300 -0.005 0.000 1.071 120 M CB -0.209 32.388 32.600 -0.005 0.000 1.405 120 M HN 0.078 nan 8.290 nan 0.000 0.478 121 L N -0.577 120.655 121.223 0.014 0.000 1.984 121 L HA 0.090 4.429 4.340 -0.000 0.000 0.207 121 L C 0.253 177.152 176.870 0.049 0.000 1.111 121 L CA 1.112 55.974 54.840 0.037 0.000 0.770 121 L CB 0.019 42.114 42.059 0.059 0.000 0.900 121 L HN 0.495 nan 8.230 nan 0.000 0.441 122 Q N -2.565 117.281 119.800 0.076 0.000 3.066 122 Q HA -0.052 4.288 4.340 -0.000 0.000 0.198 122 Q C 0.335 176.429 176.000 0.158 0.000 1.000 122 Q CA -0.088 55.766 55.803 0.085 0.000 0.977 122 Q CB 0.029 28.802 28.738 0.057 0.000 2.236 122 Q HN 0.263 nan 8.270 nan 0.000 0.590 123 Q N 0.528 120.407 119.800 0.132 0.000 2.268 123 Q HA -0.204 4.136 4.340 -0.000 0.000 0.213 123 Q C 0.239 176.434 176.000 0.326 0.000 0.995 123 Q CA 1.393 57.307 55.803 0.186 0.000 0.901 123 Q CB 0.071 28.869 28.738 0.100 0.000 0.921 123 Q HN 0.188 nan 8.270 nan 0.000 0.421 124 K N -0.418 120.098 120.400 0.193 0.000 2.579 124 K HA 0.296 4.616 4.320 -0.000 0.000 0.225 124 K C 0.006 176.649 176.600 0.071 0.000 0.992 124 K CA -0.199 56.166 56.287 0.130 0.000 1.018 124 K CB 0.639 33.181 32.500 0.070 0.000 1.249 124 K HN 0.091 nan 8.250 nan 0.000 0.489 125 R N 0.931 121.468 120.500 0.060 0.000 1.629 125 R HA -0.082 4.258 4.340 -0.000 0.000 0.035 125 R C 1.433 177.767 176.300 0.057 0.000 0.790 125 R CA 0.565 56.683 56.100 0.029 0.000 3.188 125 R CB -0.679 29.653 30.300 0.053 0.000 0.805 125 R HN 0.635 nan 8.270 nan 0.000 0.563 126 W N 4.468 125.784 121.300 0.028 0.000 2.296 126 W HA -0.277 4.383 4.660 0.000 0.000 0.296 126 W C 1.025 177.597 176.519 0.089 0.000 1.220 126 W CA 2.173 59.534 57.345 0.027 0.000 1.223 126 W CB -0.605 28.870 29.460 0.025 0.000 1.139 126 W HN 0.121 nan 8.180 nan 0.000 0.534 127 D N 1.827 121.846 120.400 -0.635 0.000 2.097 127 D HA -0.317 4.323 4.640 -0.000 0.000 0.195 127 D C 1.793 177.996 176.300 -0.162 0.000 0.989 127 D CA 2.287 55.795 54.000 -0.820 0.000 0.827 127 D CB -0.996 39.264 40.800 -0.899 0.000 0.966 127 D HN 0.617 nan 8.370 nan 0.000 0.456 128 E N 1.163 121.315 120.200 -0.079 0.000 2.204 128 E HA -0.095 4.255 4.350 -0.000 0.000 0.195 128 E C 2.299 178.929 176.600 0.050 0.000 0.990 128 E CA 1.023 57.418 56.400 -0.007 0.000 0.821 128 E CB -0.393 29.298 29.700 -0.015 0.000 0.750 128 E HN 0.358 nan 8.360 nan 0.000 0.477 129 A N 2.062 124.949 122.820 0.112 0.000 1.940 129 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 129 A C 2.503 180.289 177.584 0.338 0.000 1.176 129 A CA 1.870 54.029 52.037 0.203 0.000 0.631 129 A CB -0.729 18.380 19.000 0.182 0.000 0.814 129 A HN 0.405 nan 8.150 nan 0.000 0.446 130 A N -0.149 122.855 122.820 0.307 0.000 1.834 130 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 130 A C 2.415 179.945 177.584 -0.090 0.000 1.203 130 A CA 2.517 54.644 52.037 0.149 0.000 0.621 130 A CB -1.469 17.422 19.000 -0.182 0.000 0.841 130 A HN 1.281 nan 8.150 nan 0.000 0.446 131 V N 0.391 120.233 119.914 -0.120 0.000 2.380 131 V HA -0.320 3.800 4.120 -0.000 0.000 0.251 131 V C 1.880 177.944 176.094 -0.051 0.000 1.063 131 V CA 2.853 65.105 62.300 -0.080 0.000 1.055 131 V CB -1.132 30.689 31.823 -0.003 0.000 0.657 131 V HN 0.658 nan 8.190 nan 0.000 0.455 132 N N 0.071 118.759 118.700 -0.021 0.000 2.084 132 N HA -0.175 4.565 4.740 -0.000 0.000 0.190 132 N C 2.016 177.491 175.510 -0.058 0.000 1.030 132 N CA 1.959 54.994 53.050 -0.025 0.000 0.849 132 N CB -0.170 38.330 38.487 0.021 0.000 1.012 132 N HN 0.740 nan 8.380 nan 0.000 0.423 133 L N 0.218 121.398 121.223 -0.071 0.000 2.109 133 L HA 0.026 4.366 4.340 -0.000 0.000 0.207 133 L C 2.306 179.004 176.870 -0.287 0.000 1.086 133 L CA 1.338 56.057 54.840 -0.200 0.000 0.760 133 L CB -0.333 41.496 42.059 -0.383 0.000 0.910 133 L HN -0.014 nan 8.230 nan 0.000 0.437 134 A N 0.230 122.929 122.820 -0.201 0.000 1.902 134 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 134 A C 1.440 179.025 177.584 0.001 0.000 1.181 134 A CA 0.929 52.908 52.037 -0.096 0.000 0.623 134 A CB -0.428 18.674 19.000 0.170 0.000 0.818 134 A HN 0.465 nan 8.150 nan 0.000 0.443 135 K N -0.224 120.173 120.400 -0.006 0.000 2.355 135 K HA 0.257 4.577 4.320 -0.000 0.000 0.270 135 K C 1.142 177.712 176.600 -0.051 0.000 1.003 135 K CA 0.714 56.999 56.287 -0.004 0.000 0.957 135 K CB 0.371 32.768 32.500 -0.171 0.000 0.939 135 K HN 0.723 nan 8.250 nan 0.000 0.482 136 S N 1.343 117.058 115.700 0.024 0.000 1.294 136 S HA -0.276 4.194 4.470 -0.000 0.000 0.250 136 S C 1.453 175.986 174.600 -0.112 0.000 0.605 136 S CA 0.838 59.017 58.200 -0.035 0.000 1.070 136 S CB -1.168 61.981 63.200 -0.085 0.000 1.070 136 S HN 0.783 nan 8.310 nan 0.000 0.495 137 R N 0.359 120.675 120.500 -0.308 0.000 2.097 137 R HA -0.029 4.311 4.340 -0.000 0.000 0.236 137 R C 1.689 177.715 176.300 -0.456 0.000 1.135 137 R CA 2.356 58.078 56.100 -0.629 0.000 0.934 137 R CB -0.342 29.123 30.300 -1.392 0.000 0.846 137 R HN 0.780 nan 8.270 nan 0.000 0.431 138 W N -1.605 119.745 121.300 0.083 0.000 3.127 138 W HA 0.110 4.770 4.660 -0.000 0.000 0.344 138 W C 1.149 177.712 176.519 0.073 0.000 1.151 138 W CA -0.850 56.539 57.345 0.073 0.000 1.765 138 W CB -0.669 28.829 29.460 0.064 0.000 1.085 138 W HN 0.093 nan 8.180 nan 0.000 0.596 139 Y N 2.713 123.089 120.300 0.127 0.000 1.915 139 Y HA -0.372 4.178 4.550 -0.000 0.000 0.195 139 Y C 2.275 178.216 175.900 0.069 0.000 0.952 139 Y CA 2.396 60.546 58.100 0.084 0.000 0.919 139 Y CB -1.046 37.437 38.460 0.039 0.000 0.873 139 Y HN -0.074 nan 8.280 nan 0.000 0.570 140 N N -0.319 118.450 118.700 0.113 0.000 2.171 140 N HA -0.363 4.377 4.740 -0.000 0.000 0.200 140 N C 1.454 176.945 175.510 -0.031 0.000 0.991 140 N CA 2.332 55.405 53.050 0.037 0.000 0.906 140 N CB -0.580 37.946 38.487 0.065 0.000 1.060 140 N HN 0.595 nan 8.380 nan 0.000 0.510 141 Q N -0.678 119.120 119.800 -0.002 0.000 2.324 141 Q HA 0.068 4.408 4.340 -0.000 0.000 0.207 141 Q C 0.937 176.935 176.000 -0.003 0.000 0.928 141 Q CA 0.956 56.762 55.803 0.005 0.000 0.890 141 Q CB 0.600 29.363 28.738 0.042 0.000 1.001 141 Q HN 0.280 nan 8.270 nan 0.000 0.517 142 T N -0.649 113.913 114.554 0.014 0.000 3.446 142 T HA 0.308 4.658 4.350 -0.000 0.000 0.289 142 T C -2.649 172.031 174.700 -0.033 0.000 1.203 142 T CA -1.704 60.399 62.100 0.006 0.000 1.645 142 T CB 0.656 69.571 68.868 0.078 0.000 0.841 142 T HN -0.151 nan 8.240 nan 0.000 0.617 143 P HA 0.091 nan 4.420 nan 0.000 0.227 143 P C 1.396 178.598 177.300 -0.164 0.000 1.161 143 P CA 0.512 63.421 63.100 -0.318 0.000 0.788 143 P CB 0.182 31.538 31.700 -0.574 0.000 0.822 144 N N -0.085 118.546 118.700 -0.116 0.000 2.270 144 N HA -0.118 4.622 4.740 -0.000 0.000 0.181 144 N C 1.876 177.331 175.510 -0.092 0.000 1.016 144 N CA 0.657 53.649 53.050 -0.096 0.000 0.870 144 N CB -0.328 38.102 38.487 -0.094 0.000 0.979 144 N HN 0.110 nan 8.380 nan 0.000 0.431 145 R N 1.677 122.127 120.500 -0.083 0.000 2.075 145 R HA 0.047 4.387 4.340 -0.000 0.000 0.232 145 R C 1.934 178.221 176.300 -0.023 0.000 1.126 145 R CA 1.191 57.227 56.100 -0.106 0.000 0.963 145 R CB -0.370 29.804 30.300 -0.209 0.000 0.858 145 R HN 0.141 nan 8.270 nan 0.000 0.435 146 A N 1.498 124.373 122.820 0.093 0.000 1.972 146 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 146 A C 2.061 179.776 177.584 0.219 0.000 1.169 146 A CA 1.307 53.514 52.037 0.283 0.000 0.635 146 A CB -0.213 19.046 19.000 0.433 0.000 0.810 146 A HN 0.299 nan 8.150 nan 0.000 0.446 147 K N -0.902 119.568 120.400 0.117 0.000 2.076 147 K HA -0.024 4.296 4.320 -0.000 0.000 0.204 147 K C 2.254 178.870 176.600 0.027 0.000 1.051 147 K CA 0.982 57.323 56.287 0.091 0.000 0.949 147 K CB -0.144 32.382 32.500 0.043 0.000 0.726 147 K HN 0.341 nan 8.250 nan 0.000 0.443 148 R N 1.013 121.471 120.500 -0.071 0.000 2.091 148 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 148 R C 2.275 178.579 176.300 0.006 0.000 1.136 148 R CA 1.172 57.129 56.100 -0.238 0.000 0.959 148 R CB -0.283 29.673 30.300 -0.573 0.000 0.856 148 R HN -0.028 nan 8.270 nan 0.000 0.437 149 V N 0.979 120.977 119.914 0.141 0.000 2.221 149 V HA -0.168 3.952 4.120 -0.000 0.000 0.240 149 V C 1.121 177.350 176.094 0.225 0.000 1.041 149 V CA 1.312 63.758 62.300 0.244 0.000 0.991 149 V CB -0.287 31.666 31.823 0.217 0.000 0.634 149 V HN 0.172 nan 8.190 nan 0.000 0.450 150 I N 0.768 121.453 120.570 0.192 0.000 2.680 150 I HA 0.169 4.339 4.170 -0.000 0.000 0.286 150 I C 0.810 177.030 176.117 0.172 0.000 1.144 150 I CA 1.326 62.751 61.300 0.208 0.000 1.370 150 I CB 0.143 38.239 38.000 0.159 0.000 1.420 150 I HN 0.423 nan 8.210 nan 0.000 0.540 151 T N 0.999 115.661 114.554 0.180 0.000 4.668 151 T HA -0.175 4.175 4.350 -0.000 0.000 0.291 151 T C 1.388 176.139 174.700 0.083 0.000 1.594 151 T CA 0.399 62.558 62.100 0.099 0.000 2.461 151 T CB -0.764 68.149 68.868 0.075 0.000 0.697 151 T HN 0.496 nan 8.240 nan 0.000 0.430 152 T N 1.923 116.553 114.554 0.126 0.000 2.746 152 T HA 0.016 4.366 4.350 -0.000 0.000 0.267 152 T C 1.438 176.158 174.700 0.034 0.000 1.039 152 T CA 1.967 64.115 62.100 0.079 0.000 1.142 152 T CB -0.354 68.636 68.868 0.203 0.000 0.866 152 T HN 0.360 nan 8.240 nan 0.000 0.444 153 F N 2.736 122.676 119.950 -0.017 0.000 2.206 153 F HA -0.014 4.513 4.527 -0.000 0.000 0.298 153 F C 2.194 177.973 175.800 -0.035 0.000 1.090 153 F CA 1.048 59.037 58.000 -0.018 0.000 1.323 153 F CB -0.089 38.934 39.000 0.039 0.000 1.028 153 F HN 0.066 nan 8.300 nan 0.000 0.492 154 R N -0.525 119.985 120.500 0.018 0.000 2.310 154 R HA 0.122 4.462 4.340 -0.000 0.000 0.202 154 R C 1.191 177.410 176.300 -0.136 0.000 0.933 154 R CA 1.240 57.265 56.100 -0.126 0.000 1.054 154 R CB -0.767 29.560 30.300 0.044 0.000 0.985 154 R HN 0.376 nan 8.270 nan 0.000 0.489 155 T N -5.070 109.418 114.554 -0.110 0.000 2.980 155 T HA 0.262 4.612 4.350 -0.000 0.000 0.252 155 T C 1.373 175.996 174.700 -0.128 0.000 0.962 155 T CA 0.342 62.383 62.100 -0.097 0.000 0.932 155 T CB 0.562 69.402 68.868 -0.046 0.000 1.188 155 T HN 0.322 nan 8.240 nan 0.000 0.500 156 G N 2.085 110.780 108.800 -0.175 0.000 2.160 156 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.251 156 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.251 156 G C 0.115 174.881 174.900 -0.223 0.000 1.008 156 G CA 0.514 45.482 45.100 -0.220 0.000 0.724 156 G HN 1.349 nan 8.290 nan 0.000 0.514 157 T N -4.184 110.259 114.554 -0.185 0.000 2.863 157 T HA 0.548 4.898 4.350 -0.000 0.000 0.285 157 T C 0.758 175.436 174.700 -0.036 0.000 1.009 157 T CA -0.487 61.556 62.100 -0.094 0.000 0.989 157 T CB 1.735 70.602 68.868 -0.001 0.000 1.004 157 T HN 0.215 nan 8.240 nan 0.000 0.455 158 W N 0.553 121.900 121.300 0.079 0.000 2.518 158 W HA 0.078 4.737 4.660 -0.000 0.000 0.273 158 W C 0.216 176.820 176.519 0.142 0.000 1.247 158 W CA -0.512 56.907 57.345 0.122 0.000 1.288 158 W CB 0.157 29.667 29.460 0.084 0.000 1.107 158 W HN 0.636 nan 8.180 nan 0.000 0.586 159 D N 0.772 121.336 120.400 0.273 0.000 2.570 159 D HA 0.172 4.812 4.640 -0.000 0.000 0.243 159 D C 0.900 177.280 176.300 0.133 0.000 1.171 159 D CA 1.442 55.541 54.000 0.165 0.000 0.879 159 D CB 0.878 41.738 40.800 0.100 0.000 1.143 159 D HN 0.244 nan 8.370 nan 0.000 0.511 160 A N 2.321 125.198 122.820 0.096 0.000 3.568 160 A HA -0.191 4.129 4.320 -0.000 0.000 0.199 160 A C 0.810 178.316 177.584 -0.130 0.000 1.298 160 A CA -0.334 51.689 52.037 -0.023 0.000 1.176 160 A CB -1.266 17.719 19.000 -0.026 0.000 0.812 160 A HN 0.403 nan 8.150 nan 0.000 0.391 161 Y N 1.280 121.650 120.300 0.116 0.000 2.510 161 Y HA 0.384 4.934 4.550 0.000 0.000 0.273 161 Y C 1.299 177.228 175.900 0.049 0.000 1.119 161 Y CA 1.217 59.367 58.100 0.084 0.000 1.286 161 Y CB 0.234 38.766 38.460 0.120 0.000 1.061 161 Y HN 0.339 nan 8.280 nan 0.000 0.542 162 K N 0.000 120.511 120.400 0.184 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 162 K CA 0.000 56.354 56.287 0.112 0.000 0.838 162 K CB 0.000 32.570 32.500 0.117 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543