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 1l57_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTDSLRM 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 0.000 175.766 176.300 -0.889 0.000 1.140 1 M CA 0.000 54.760 55.300 -0.901 0.000 0.988 1 M CB 0.000 31.653 32.600 -1.578 0.000 1.302 2 N N 2.656 120.968 118.700 -0.648 0.000 2.774 2 N HA 0.518 5.257 4.740 -0.001 0.000 0.264 2 N C -0.009 175.353 175.510 -0.247 0.000 1.415 2 N CA -0.826 52.041 53.050 -0.305 0.000 0.815 2 N CB 0.449 38.891 38.487 -0.075 0.000 1.514 2 N HN 0.621 nan 8.380 nan 0.000 0.523 3 I N -0.190 120.325 120.570 -0.091 0.000 2.194 3 I HA -0.089 4.080 4.170 -0.001 0.000 0.246 3 I C 1.276 177.232 176.117 -0.270 0.000 1.093 3 I CA 1.442 62.631 61.300 -0.186 0.000 1.355 3 I CB -0.590 37.250 38.000 -0.268 0.000 1.046 3 I HN 0.616 nan 8.210 nan 0.000 0.413 4 F N 0.772 120.630 119.950 -0.154 0.000 2.134 4 F HA -0.189 4.337 4.527 -0.001 0.000 0.299 4 F C 2.506 178.344 175.800 0.064 0.000 1.097 4 F CA 1.826 59.763 58.000 -0.105 0.000 1.264 4 F CB -0.633 38.258 39.000 -0.182 0.000 1.001 4 F HN 0.120 nan 8.300 nan 0.000 0.479 5 E N -0.240 120.023 120.200 0.105 0.000 2.106 5 E HA -0.224 4.125 4.350 -0.001 0.000 0.192 5 E C 2.193 178.743 176.600 -0.083 0.000 0.984 5 E CA 1.070 57.466 56.400 -0.006 0.000 0.806 5 E CB -0.229 29.392 29.700 -0.132 0.000 0.750 5 E HN 0.416 nan 8.360 nan 0.000 0.458 6 M N 0.641 120.114 119.600 -0.211 0.000 2.099 6 M HA -0.160 4.319 4.480 -0.001 0.000 0.262 6 M C 2.001 178.238 176.300 -0.104 0.000 1.067 6 M CA 1.504 56.608 55.300 -0.326 0.000 1.124 6 M CB 0.039 32.394 32.600 -0.409 0.000 1.353 6 M HN 0.124 nan 8.290 nan 0.000 0.410 7 L N -0.198 120.989 121.223 -0.060 0.000 2.201 7 L HA -0.157 4.182 4.340 -0.001 0.000 0.212 7 L C 2.569 179.409 176.870 -0.051 0.000 1.105 7 L CA 0.912 55.713 54.840 -0.066 0.000 0.775 7 L CB -0.551 41.396 42.059 -0.186 0.000 0.913 7 L HN 0.347 nan 8.230 nan 0.000 0.440 8 R N 0.767 121.281 120.500 0.022 0.000 2.115 8 R HA -0.093 4.246 4.340 -0.001 0.000 0.230 8 R C 2.017 178.307 176.300 -0.015 0.000 1.111 8 R CA 1.387 57.453 56.100 -0.057 0.000 0.976 8 R CB -0.316 30.001 30.300 0.029 0.000 0.870 8 R HN 0.273 nan 8.270 nan 0.000 0.445 9 I N 0.369 120.966 120.570 0.044 0.000 2.286 9 I HA -0.188 3.981 4.170 -0.001 0.000 0.245 9 I C 1.187 177.363 176.117 0.100 0.000 1.104 9 I CA 1.270 62.624 61.300 0.091 0.000 1.397 9 I CB -0.206 37.909 38.000 0.192 0.000 1.072 9 I HN 0.200 nan 8.210 nan 0.000 0.417 10 D N 0.323 120.801 120.400 0.130 0.000 2.234 10 D HA -0.098 4.542 4.640 -0.001 0.000 0.205 10 D C 1.950 178.305 176.300 0.091 0.000 0.962 10 D CA 0.969 55.047 54.000 0.131 0.000 0.855 10 D CB 0.114 41.028 40.800 0.190 0.000 0.951 10 D HN 0.354 nan 8.370 nan 0.000 0.500 11 E N -0.211 120.019 120.200 0.050 0.000 2.399 11 E HA 0.254 4.603 4.350 -0.001 0.000 0.205 11 E C 1.324 177.932 176.600 0.013 0.000 0.906 11 E CA 0.436 56.877 56.400 0.068 0.000 0.998 11 E CB 1.109 30.858 29.700 0.083 0.000 1.002 11 E HN 0.149 nan 8.360 nan 0.000 0.501 12 G N 1.782 110.559 108.800 -0.038 0.000 2.782 12 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.228 12 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.228 12 G C -1.009 173.835 174.900 -0.093 0.000 1.372 12 G CA -0.160 44.897 45.100 -0.070 0.000 0.862 12 G HN 0.168 nan 8.290 nan 0.000 0.547 13 L N -0.228 120.936 121.223 -0.098 0.000 2.438 13 L HA 0.909 5.248 4.340 -0.001 0.000 0.270 13 L C -0.148 176.673 176.870 -0.082 0.000 0.972 13 L CA -0.727 54.067 54.840 -0.076 0.000 0.831 13 L CB 1.780 43.803 42.059 -0.061 0.000 1.273 13 L HN 0.841 nan 8.230 nan 0.000 0.405 14 R N 5.316 125.790 120.500 -0.043 0.000 2.574 14 R HA 0.495 4.834 4.340 -0.001 0.000 0.288 14 R C -0.189 176.154 176.300 0.072 0.000 1.004 14 R CA -0.717 55.358 56.100 -0.041 0.000 0.895 14 R CB 1.943 32.117 30.300 -0.209 0.000 1.191 14 R HN 0.736 nan 8.270 nan 0.000 0.444 15 L N 1.262 122.517 121.223 0.053 0.000 2.607 15 L HA 0.235 4.574 4.340 -0.001 0.000 0.228 15 L C 0.397 177.315 176.870 0.080 0.000 1.123 15 L CA 0.304 55.182 54.840 0.063 0.000 0.890 15 L CB -0.103 41.977 42.059 0.034 0.000 1.103 15 L HN 0.356 nan 8.230 nan 0.000 0.468 16 K N 0.730 121.198 120.400 0.112 0.000 2.375 16 K HA 0.462 4.781 4.320 -0.001 0.000 0.249 16 K C -0.357 176.364 176.600 0.200 0.000 0.942 16 K CA -0.608 55.748 56.287 0.116 0.000 0.806 16 K CB 1.699 34.249 32.500 0.083 0.000 1.227 16 K HN -0.116 nan 8.250 nan 0.000 0.430 17 I N 5.281 125.935 120.570 0.140 0.000 2.826 17 I HA -0.033 4.136 4.170 -0.001 0.000 0.295 17 I C -0.156 176.104 176.117 0.239 0.000 1.213 17 I CA 0.548 61.928 61.300 0.133 0.000 1.436 17 I CB -0.271 37.738 38.000 0.014 0.000 1.348 17 I HN 0.634 nan 8.210 nan 0.000 0.570 18 Y N 4.702 125.098 120.300 0.160 0.000 2.669 18 Y HA 0.673 5.222 4.550 -0.002 0.000 0.335 18 Y C -1.103 174.912 175.900 0.190 0.000 1.116 18 Y CA -1.569 56.622 58.100 0.152 0.000 1.081 18 Y CB 1.014 39.529 38.460 0.091 0.000 1.297 18 Y HN 0.252 nan 8.280 nan 0.000 0.484 19 K N 2.165 122.661 120.400 0.160 0.000 2.185 19 K HA 0.211 4.530 4.320 -0.001 0.000 0.269 19 K C -0.937 175.701 176.600 0.064 0.000 0.987 19 K CA -0.890 55.381 56.287 -0.027 0.000 0.865 19 K CB 1.171 33.628 32.500 -0.070 0.000 1.090 19 K HN 0.825 nan 8.250 nan 0.000 0.450 20 D N 0.717 121.082 120.400 -0.058 0.000 2.356 20 D HA -0.086 4.553 4.640 -0.001 0.000 0.258 20 D C 1.157 177.480 176.300 0.038 0.000 1.279 20 D CA -0.130 53.916 54.000 0.076 0.000 1.016 20 D CB 0.125 40.957 40.800 0.054 0.000 1.107 20 D HN 0.571 nan 8.370 nan 0.000 0.544 21 T N -2.995 111.592 114.554 0.056 0.000 2.929 21 T HA -0.129 4.220 4.350 -0.001 0.000 0.271 21 T C 1.045 175.699 174.700 -0.076 0.000 1.085 21 T CA 0.870 62.975 62.100 0.008 0.000 1.125 21 T CB -0.250 68.637 68.868 0.031 0.000 0.874 21 T HN 0.420 nan 8.240 nan 0.000 0.494 22 E N 0.949 121.055 120.200 -0.157 0.000 2.479 22 E HA 0.239 4.588 4.350 -0.001 0.000 0.193 22 E C 1.554 177.801 176.600 -0.589 0.000 1.049 22 E CA 0.517 56.706 56.400 -0.351 0.000 0.870 22 E CB 0.072 29.500 29.700 -0.453 0.000 0.944 22 E HN 0.751 nan 8.360 nan 0.000 0.492 23 G N 1.245 109.789 108.800 -0.427 0.000 2.132 23 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.234 23 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.234 23 G C -0.157 174.455 174.900 -0.479 0.000 0.989 23 G CA 0.021 44.882 45.100 -0.398 0.000 0.676 23 G HN 0.270 nan 8.290 nan 0.000 0.522 24 Y N -0.886 119.291 120.300 -0.205 0.000 2.376 24 Y HA 0.590 5.139 4.550 -0.002 0.000 0.325 24 Y C 0.969 176.693 175.900 -0.293 0.000 1.199 24 Y CA -1.375 56.562 58.100 -0.272 0.000 1.206 24 Y CB 0.837 39.206 38.460 -0.152 0.000 1.229 24 Y HN 0.153 nan 8.280 nan 0.000 0.480 25 Y N 1.582 121.933 120.300 0.084 0.000 2.569 25 Y HA 0.161 4.710 4.550 -0.002 0.000 0.332 25 Y C 0.381 176.202 175.900 -0.132 0.000 1.120 25 Y CA 0.187 58.255 58.100 -0.053 0.000 1.416 25 Y CB 0.344 38.794 38.460 -0.018 0.000 1.210 25 Y HN 0.540 nan 8.280 nan 0.000 0.528 26 T N 4.775 119.239 114.554 -0.150 0.000 2.865 26 T HA 0.685 5.034 4.350 -0.001 0.000 0.294 26 T C -1.164 173.366 174.700 -0.284 0.000 1.119 26 T CA -0.759 61.163 62.100 -0.296 0.000 1.007 26 T CB 2.186 70.713 68.868 -0.570 0.000 1.225 26 T HN 0.516 nan 8.240 nan 0.000 0.515 27 I N -0.533 120.037 120.570 -0.000 0.000 3.093 27 I HA 0.554 4.723 4.170 -0.001 0.000 0.308 27 I C 0.626 176.917 176.117 0.291 0.000 1.303 27 I CA 0.208 61.629 61.300 0.202 0.000 0.975 27 I CB 1.653 39.741 38.000 0.147 0.000 1.286 27 I HN 0.905 nan 8.210 nan 0.000 0.459 28 G N 4.673 113.630 108.800 0.262 0.000 2.561 28 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.289 28 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.289 28 G C -0.090 174.899 174.900 0.148 0.000 1.169 28 G CA 0.399 45.597 45.100 0.164 0.000 0.980 28 G HN 0.700 nan 8.290 nan 0.000 0.550 29 I N 2.679 123.286 120.570 0.062 0.000 2.325 29 I HA 0.482 4.652 4.170 -0.001 0.000 0.285 29 I C 1.413 177.636 176.117 0.176 0.000 1.128 29 I CA 0.924 62.175 61.300 -0.081 0.000 1.261 29 I CB 0.262 37.854 38.000 -0.680 0.000 1.529 29 I HN 1.784 nan 8.210 nan 0.000 0.557 30 G N 2.733 111.712 108.800 0.299 0.000 2.179 30 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.257 30 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.257 30 G C 0.216 175.254 174.900 0.230 0.000 1.010 30 G CA -0.004 45.313 45.100 0.361 0.000 0.736 30 G HN 0.728 nan 8.290 nan 0.000 0.513 31 H N -0.203 118.949 119.070 0.137 0.000 3.067 31 H HA 0.510 5.066 4.556 -0.001 0.000 0.265 31 H C 0.793 176.118 175.328 -0.004 0.000 1.234 31 H CA -0.778 55.300 56.048 0.051 0.000 1.452 31 H CB 0.196 30.010 29.762 0.086 0.000 1.527 31 H HN 0.367 nan 8.280 nan 0.000 0.486 32 L N 5.408 126.405 121.223 -0.376 0.000 2.559 32 L HA -0.004 4.335 4.340 -0.001 0.000 0.274 32 L C -0.065 176.628 176.870 -0.295 0.000 1.205 32 L CA 0.596 55.270 54.840 -0.276 0.000 0.907 32 L CB 0.253 42.162 42.059 -0.249 0.000 1.153 32 L HN 0.846 nan 8.230 nan 0.000 0.490 33 L N 3.058 124.227 121.223 -0.090 0.000 2.269 33 L HA 0.249 4.589 4.340 -0.001 0.000 0.200 33 L C 0.790 177.640 176.870 -0.032 0.000 1.069 33 L CA 0.715 55.549 54.840 -0.010 0.000 0.804 33 L CB -0.004 42.099 42.059 0.074 0.000 0.987 33 L HN 0.793 nan 8.230 nan 0.000 0.468 34 T N -1.764 112.775 114.554 -0.025 0.000 2.893 34 T HA 0.199 4.548 4.350 -0.001 0.000 0.337 34 T C -0.409 174.214 174.700 -0.128 0.000 1.587 34 T CA -0.638 61.431 62.100 -0.052 0.000 1.066 34 T CB 1.516 70.403 68.868 0.032 0.000 1.414 34 T HN -0.012 nan 8.240 nan 0.000 0.488 35 K N 1.207 121.449 120.400 -0.264 0.000 2.404 35 K HA 0.183 4.502 4.320 -0.001 0.000 0.194 35 K C 0.970 177.530 176.600 -0.066 0.000 1.023 35 K CA -0.040 55.958 56.287 -0.482 0.000 1.094 35 K CB 0.318 32.405 32.500 -0.687 0.000 0.841 35 K HN 0.529 nan 8.250 nan 0.000 0.523 36 S N 1.612 117.323 115.700 0.019 0.000 2.576 36 S HA 0.122 4.591 4.470 -0.001 0.000 0.276 36 S C -1.977 172.732 174.600 0.182 0.000 1.339 36 S CA -1.193 57.061 58.200 0.090 0.000 1.039 36 S CB 0.867 64.107 63.200 0.067 0.000 0.902 36 S HN -0.117 nan 8.310 nan 0.000 0.516 37 P HA 0.154 nan 4.420 nan 0.000 0.249 37 P C -0.140 177.338 177.300 0.296 0.000 1.229 37 P CA 0.185 63.385 63.100 0.166 0.000 0.788 37 P CB 0.173 31.928 31.700 0.092 0.000 1.072 38 S N 0.391 116.249 115.700 0.263 0.000 2.422 38 S HA 0.190 4.659 4.470 -0.001 0.000 0.298 38 S C 1.036 175.692 174.600 0.094 0.000 1.118 38 S CA -0.670 57.639 58.200 0.182 0.000 1.083 38 S CB 0.127 63.377 63.200 0.085 0.000 0.971 38 S HN -0.113 nan 8.310 nan 0.000 0.478 39 L N 5.917 127.106 121.223 -0.056 0.000 2.127 39 L HA -0.030 4.309 4.340 -0.001 0.000 0.211 39 L C 1.809 178.511 176.870 -0.281 0.000 1.089 39 L CA 1.874 56.438 54.840 -0.459 0.000 0.757 39 L CB -0.655 41.243 42.059 -0.269 0.000 0.899 39 L HN 0.672 nan 8.230 nan 0.000 0.434 40 N N -0.224 118.403 118.700 -0.120 0.000 2.300 40 N HA -0.021 4.719 4.740 -0.001 0.000 0.179 40 N C 1.795 177.265 175.510 -0.067 0.000 1.016 40 N CA 1.223 54.224 53.050 -0.082 0.000 0.876 40 N CB -0.151 38.314 38.487 -0.038 0.000 0.979 40 N HN 0.510 nan 8.380 nan 0.000 0.432 41 A N 0.911 123.705 122.820 -0.044 0.000 1.969 41 A HA 0.079 4.399 4.320 -0.001 0.000 0.218 41 A C 2.318 179.880 177.584 -0.036 0.000 1.169 41 A CA 1.588 53.614 52.037 -0.017 0.000 0.635 41 A CB -0.483 18.530 19.000 0.021 0.000 0.810 41 A HN 0.289 nan 8.150 nan 0.000 0.445 42 A N -0.115 122.644 122.820 -0.102 0.000 1.898 42 A HA -0.118 4.201 4.320 -0.001 0.000 0.216 42 A C 2.097 179.620 177.584 -0.102 0.000 1.181 42 A CA 1.754 53.715 52.037 -0.127 0.000 0.620 42 A CB -0.361 18.396 19.000 -0.405 0.000 0.819 42 A HN 0.504 nan 8.150 nan 0.000 0.442 43 K N -0.227 120.098 120.400 -0.125 0.000 2.148 43 K HA -0.095 4.224 4.320 -0.001 0.000 0.204 43 K C 2.440 179.016 176.600 -0.040 0.000 1.050 43 K CA 1.340 57.580 56.287 -0.079 0.000 0.942 43 K CB -0.125 32.325 32.500 -0.084 0.000 0.724 43 K HN 0.536 nan 8.250 nan 0.000 0.446 44 S N 0.861 116.540 115.700 -0.035 0.000 2.371 44 S HA -0.114 4.355 4.470 -0.001 0.000 0.224 44 S C 1.799 176.395 174.600 -0.006 0.000 1.029 44 S CA 0.923 59.113 58.200 -0.017 0.000 0.978 44 S CB -0.060 63.131 63.200 -0.015 0.000 0.833 44 S HN 0.152 nan 8.310 nan 0.000 0.466 45 E N 1.123 121.322 120.200 -0.001 0.000 2.077 45 E HA -0.094 4.255 4.350 -0.001 0.000 0.193 45 E C 2.100 178.718 176.600 0.030 0.000 0.989 45 E CA 1.068 57.479 56.400 0.017 0.000 0.800 45 E CB -0.731 28.983 29.700 0.024 0.000 0.746 45 E HN 0.538 nan 8.360 nan 0.000 0.452 46 L N 1.804 123.040 121.223 0.022 0.000 2.042 46 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 46 L C 1.521 178.396 176.870 0.009 0.000 1.076 46 L CA 1.975 56.829 54.840 0.024 0.000 0.749 46 L CB -0.424 41.642 42.059 0.013 0.000 0.893 46 L HN -0.085 nan 8.230 nan 0.000 0.432 47 D N -0.519 119.881 120.400 0.001 0.000 2.144 47 D HA -0.190 4.449 4.640 -0.001 0.000 0.200 47 D C 2.132 178.433 176.300 0.002 0.000 0.978 47 D CA 1.278 55.277 54.000 -0.001 0.000 0.833 47 D CB -0.056 40.741 40.800 -0.005 0.000 0.961 47 D HN 0.414 nan 8.370 nan 0.000 0.470 48 K N 0.733 121.137 120.400 0.006 0.000 2.063 48 K HA -0.104 4.215 4.320 -0.001 0.000 0.208 48 K C 1.934 178.540 176.600 0.011 0.000 1.048 48 K CA 1.428 57.720 56.287 0.009 0.000 0.928 48 K CB -0.057 32.451 32.500 0.013 0.000 0.713 48 K HN 0.024 nan 8.250 nan 0.000 0.442 49 A N 0.733 123.563 122.820 0.016 0.000 1.969 49 A HA -0.067 4.252 4.320 -0.001 0.000 0.218 49 A C 1.913 179.487 177.584 -0.017 0.000 1.169 49 A CA 1.125 53.166 52.037 0.007 0.000 0.635 49 A CB -0.242 18.767 19.000 0.016 0.000 0.810 49 A HN 0.326 nan 8.150 nan 0.000 0.445 50 I N -2.007 118.554 120.570 -0.015 0.000 3.265 50 I HA 0.153 4.322 4.170 -0.001 0.000 0.282 50 I C 1.759 177.871 176.117 -0.007 0.000 1.207 50 I CA 1.352 62.643 61.300 -0.016 0.000 1.449 50 I CB -1.066 36.925 38.000 -0.014 0.000 1.121 50 I HN 0.500 nan 8.210 nan 0.000 0.442 51 G N 2.812 111.610 108.800 -0.004 0.000 2.132 51 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.228 51 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.228 51 G C 0.400 175.299 174.900 -0.002 0.000 1.000 51 G CA 0.457 45.556 45.100 -0.002 0.000 0.693 51 G HN 0.570 nan 8.290 nan 0.000 0.515 52 R N -1.639 118.859 120.500 -0.002 0.000 2.752 52 R HA 0.545 4.884 4.340 -0.001 0.000 0.271 52 R C -1.266 175.033 176.300 -0.003 0.000 1.026 52 R CA -0.927 55.171 56.100 -0.002 0.000 0.901 52 R CB 0.276 30.575 30.300 -0.002 0.000 1.243 52 R HN -0.002 nan 8.270 nan 0.000 0.463 53 N N 0.165 118.863 118.700 -0.003 0.000 2.402 53 N HA 0.204 4.943 4.740 -0.001 0.000 0.252 53 N C -0.276 175.232 175.510 -0.003 0.000 1.118 53 N CA -0.227 52.821 53.050 -0.004 0.000 0.945 53 N CB 0.747 39.232 38.487 -0.004 0.000 1.147 53 N HN 0.504 nan 8.380 nan 0.000 0.495 54 C N 1.494 120.791 119.300 -0.004 0.000 2.674 54 C HA 0.256 4.715 4.460 -0.001 0.000 0.276 54 C C 0.845 175.833 174.990 -0.003 0.000 1.300 54 C CA -0.393 58.624 59.018 -0.002 0.000 1.732 54 C CB -1.498 26.242 27.740 0.000 0.000 2.076 54 C HN 0.918 nan 8.230 nan 0.000 0.548 55 N N 0.487 119.182 118.700 -0.008 0.000 2.667 55 N HA -0.130 4.609 4.740 -0.001 0.000 0.263 55 N C 0.822 176.325 175.510 -0.010 0.000 1.038 55 N CA 1.230 54.273 53.050 -0.011 0.000 0.749 55 N CB -1.179 37.303 38.487 -0.008 0.000 0.892 55 N HN 0.859 nan 8.380 nan 0.000 0.546 56 G N -1.815 106.976 108.800 -0.015 0.000 2.205 56 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.269 56 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.269 56 G C 0.070 174.978 174.900 0.014 0.000 0.977 56 G CA 0.691 45.785 45.100 -0.011 0.000 0.652 56 G HN 0.908 nan 8.290 nan 0.000 0.539 57 V N 1.597 121.520 119.914 0.015 0.000 2.709 57 V HA 0.780 4.900 4.120 -0.001 0.000 0.308 57 V C 0.428 176.535 176.094 0.022 0.000 1.062 57 V CA -0.381 61.934 62.300 0.025 0.000 0.901 57 V CB 1.937 33.772 31.823 0.019 0.000 1.003 57 V HN 0.673 nan 8.190 nan 0.000 0.425 58 I N 0.861 121.449 120.570 0.029 0.000 3.239 58 I HA 0.867 5.036 4.170 -0.001 0.000 0.314 58 I C 0.198 176.329 176.117 0.023 0.000 1.126 58 I CA -0.666 60.647 61.300 0.023 0.000 0.973 58 I CB 2.472 40.486 38.000 0.023 0.000 1.252 58 I HN 0.648 nan 8.210 nan 0.000 0.463 59 T N -1.210 113.355 114.554 0.017 0.000 2.881 59 T HA 0.314 4.663 4.350 -0.001 0.000 0.278 59 T C 0.749 175.462 174.700 0.020 0.000 0.982 59 T CA -0.448 61.662 62.100 0.016 0.000 0.989 59 T CB 1.777 70.651 68.868 0.011 0.000 1.058 59 T HN 0.878 nan 8.240 nan 0.000 0.529 60 K N 0.113 120.524 120.400 0.017 0.000 2.026 60 K HA -0.160 4.159 4.320 -0.001 0.000 0.208 60 K C 1.570 178.187 176.600 0.028 0.000 1.048 60 K CA 1.911 58.211 56.287 0.021 0.000 0.929 60 K CB -0.394 32.114 32.500 0.014 0.000 0.713 60 K HN 0.639 nan 8.250 nan 0.000 0.439 61 D N 0.657 121.069 120.400 0.021 0.000 2.104 61 D HA -0.168 4.471 4.640 -0.001 0.000 0.194 61 D C 1.711 178.028 176.300 0.028 0.000 0.994 61 D CA 1.437 55.449 54.000 0.020 0.000 0.830 61 D CB -0.092 40.714 40.800 0.010 0.000 0.959 61 D HN 0.338 nan 8.370 nan 0.000 0.452 62 E N 0.238 120.451 120.200 0.022 0.000 2.085 62 E HA -0.165 4.184 4.350 -0.001 0.000 0.194 62 E C 2.087 178.705 176.600 0.029 0.000 0.994 62 E CA 1.099 57.510 56.400 0.017 0.000 0.801 62 E CB -0.122 29.583 29.700 0.008 0.000 0.743 62 E HN 0.246 nan 8.360 nan 0.000 0.453 63 A N 1.152 123.998 122.820 0.043 0.000 1.933 63 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 63 A C 1.904 179.564 177.584 0.127 0.000 1.175 63 A CA 1.518 53.594 52.037 0.066 0.000 0.628 63 A CB -0.334 18.700 19.000 0.056 0.000 0.814 63 A HN 0.153 nan 8.150 nan 0.000 0.444 64 E N -0.793 119.483 120.200 0.127 0.000 2.208 64 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 64 E C 2.010 178.717 176.600 0.179 0.000 0.988 64 E CA 1.091 57.611 56.400 0.198 0.000 0.828 64 E CB -0.016 29.758 29.700 0.124 0.000 0.763 64 E HN 0.666 nan 8.360 nan 0.000 0.478 65 K N 0.886 121.348 120.400 0.103 0.000 2.025 65 K HA -0.109 4.210 4.320 -0.001 0.000 0.207 65 K C 1.961 178.619 176.600 0.096 0.000 1.049 65 K CA 0.889 57.220 56.287 0.072 0.000 0.933 65 K CB -0.006 32.514 32.500 0.032 0.000 0.714 65 K HN 0.054 nan 8.250 nan 0.000 0.438 66 L N 0.215 121.484 121.223 0.076 0.000 2.079 66 L HA -0.167 4.172 4.340 -0.001 0.000 0.210 66 L C 2.402 179.425 176.870 0.255 0.000 1.081 66 L CA 1.402 56.267 54.840 0.042 0.000 0.752 66 L CB -0.485 41.480 42.059 -0.155 0.000 0.896 66 L HN 0.277 nan 8.230 nan 0.000 0.433 67 F N 0.975 121.020 119.950 0.158 0.000 2.113 67 F HA -0.243 4.283 4.527 -0.001 0.000 0.297 67 F C 2.472 178.469 175.800 0.329 0.000 1.103 67 F CA 1.039 59.206 58.000 0.278 0.000 1.248 67 F CB 0.013 39.166 39.000 0.255 0.000 0.999 67 F HN 0.167 nan 8.300 nan 0.000 0.475 68 N N 0.784 119.645 118.700 0.269 0.000 2.104 68 N HA -0.230 4.509 4.740 -0.001 0.000 0.190 68 N C 1.638 177.249 175.510 0.167 0.000 1.024 68 N CA 1.749 54.909 53.050 0.183 0.000 0.853 68 N CB -0.617 37.912 38.487 0.070 0.000 1.008 68 N HN 0.530 nan 8.380 nan 0.000 0.424 69 Q N 0.273 120.168 119.800 0.159 0.000 2.084 69 Q HA -0.097 4.242 4.340 -0.001 0.000 0.202 69 Q C 1.113 177.206 176.000 0.154 0.000 0.978 69 Q CA 1.104 56.985 55.803 0.129 0.000 0.844 69 Q CB -0.021 28.779 28.738 0.103 0.000 0.898 69 Q HN 0.333 nan 8.270 nan 0.000 0.426 70 D N 0.005 120.550 120.400 0.243 0.000 2.144 70 D HA -0.101 4.538 4.640 -0.001 0.000 0.200 70 D C 1.968 178.426 176.300 0.263 0.000 0.978 70 D CA 0.826 54.983 54.000 0.262 0.000 0.833 70 D CB -0.037 40.995 40.800 0.387 0.000 0.961 70 D HN 0.041 nan 8.370 nan 0.000 0.470 71 V N 0.921 120.971 119.914 0.226 0.000 2.379 71 V HA -0.207 3.912 4.120 -0.001 0.000 0.245 71 V C 2.086 178.186 176.094 0.009 0.000 1.044 71 V CA 1.645 63.962 62.300 0.028 0.000 1.036 71 V CB -0.397 31.154 31.823 -0.454 0.000 0.664 71 V HN 0.076 nan 8.190 nan 0.000 0.453 72 D N 0.428 120.856 120.400 0.046 0.000 2.104 72 D HA -0.175 4.464 4.640 -0.001 0.000 0.194 72 D C 2.143 178.456 176.300 0.020 0.000 0.994 72 D CA 1.669 55.690 54.000 0.035 0.000 0.830 72 D CB -0.163 40.670 40.800 0.055 0.000 0.959 72 D HN 0.359 nan 8.370 nan 0.000 0.452 73 A N 0.471 123.315 122.820 0.040 0.000 1.908 73 A HA -0.019 4.300 4.320 -0.001 0.000 0.218 73 A C 2.374 179.960 177.584 0.004 0.000 1.181 73 A CA 2.445 54.494 52.037 0.021 0.000 0.627 73 A CB -1.175 17.843 19.000 0.030 0.000 0.818 73 A HN 0.336 nan 8.150 nan 0.000 0.445 74 A N -0.462 122.375 122.820 0.029 0.000 1.851 74 A HA -0.049 4.270 4.320 -0.001 0.000 0.216 74 A C 2.249 179.813 177.584 -0.033 0.000 1.195 74 A CA 2.020 54.071 52.037 0.023 0.000 0.622 74 A CB -1.196 17.872 19.000 0.112 0.000 0.831 74 A HN 0.473 nan 8.150 nan 0.000 0.444 75 V N 0.139 120.021 119.914 -0.053 0.000 2.252 75 V HA -0.323 3.796 4.120 -0.001 0.000 0.249 75 V C 2.633 178.639 176.094 -0.148 0.000 1.056 75 V CA 2.436 64.657 62.300 -0.132 0.000 1.022 75 V CB -0.928 30.835 31.823 -0.101 0.000 0.641 75 V HN 0.528 nan 8.190 nan 0.000 0.445 76 R N 0.110 120.561 120.500 -0.082 0.000 2.152 76 R HA -0.079 4.260 4.340 -0.001 0.000 0.232 76 R C 2.426 178.682 176.300 -0.073 0.000 1.117 76 R CA 1.241 57.298 56.100 -0.072 0.000 0.981 76 R CB -0.682 29.596 30.300 -0.037 0.000 0.870 76 R HN 0.618 nan 8.270 nan 0.000 0.451 77 G N 0.976 109.738 108.800 -0.064 0.000 2.403 77 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.216 77 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.216 77 G C 1.420 176.277 174.900 -0.072 0.000 1.154 77 G CA 0.291 45.358 45.100 -0.055 0.000 0.784 77 G HN 0.148 nan 8.290 nan 0.000 0.538 78 I N 0.413 120.915 120.570 -0.112 0.000 2.226 78 I HA -0.123 4.046 4.170 -0.001 0.000 0.245 78 I C 2.484 178.514 176.117 -0.145 0.000 1.100 78 I CA 0.786 62.002 61.300 -0.139 0.000 1.374 78 I CB -0.103 37.744 38.000 -0.254 0.000 1.057 78 I HN 0.116 nan 8.210 nan 0.000 0.413 79 L N -0.187 120.931 121.223 -0.176 0.000 2.376 79 L HA -0.082 4.257 4.340 -0.001 0.000 0.219 79 L C 2.384 179.215 176.870 -0.065 0.000 1.133 79 L CA 0.877 55.639 54.840 -0.130 0.000 0.816 79 L CB -0.391 41.588 42.059 -0.134 0.000 0.933 79 L HN 0.146 nan 8.230 nan 0.000 0.449 80 R N -0.854 119.612 120.500 -0.056 0.000 2.290 80 R HA 0.086 4.426 4.340 -0.001 0.000 0.197 80 R C 0.659 176.944 176.300 -0.024 0.000 0.913 80 R CA -0.168 55.912 56.100 -0.033 0.000 1.040 80 R CB 0.214 30.496 30.300 -0.030 0.000 0.992 80 R HN 0.214 nan 8.270 nan 0.000 0.500 81 N N 0.761 119.445 118.700 -0.028 0.000 2.458 81 N HA 0.050 4.789 4.740 -0.001 0.000 0.270 81 N C 0.391 175.898 175.510 -0.005 0.000 1.102 81 N CA 0.099 53.140 53.050 -0.016 0.000 0.967 81 N CB 1.709 40.186 38.487 -0.016 0.000 1.078 81 N HN 0.070 nan 8.380 nan 0.000 0.471 82 A N 4.191 127.011 122.820 -0.000 0.000 2.067 82 A HA -0.080 4.239 4.320 -0.001 0.000 0.219 82 A C 1.874 179.464 177.584 0.011 0.000 1.158 82 A CA 1.275 53.315 52.037 0.005 0.000 0.661 82 A CB 0.080 19.082 19.000 0.004 0.000 0.801 82 A HN 0.708 nan 8.150 nan 0.000 0.452 83 K N -0.812 119.596 120.400 0.012 0.000 2.284 83 K HA 0.313 4.633 4.320 -0.001 0.000 0.198 83 K C 1.577 178.193 176.600 0.027 0.000 1.048 83 K CA 0.352 56.650 56.287 0.018 0.000 0.987 83 K CB 0.002 32.512 32.500 0.018 0.000 0.800 83 K HN 0.427 nan 8.250 nan 0.000 0.486 84 L N 0.444 121.682 121.223 0.025 0.000 2.168 84 L HA 0.025 4.364 4.340 -0.001 0.000 0.203 84 L C 2.348 179.260 176.870 0.070 0.000 1.078 84 L CA 0.740 55.605 54.840 0.042 0.000 0.780 84 L CB -0.322 41.749 42.059 0.022 0.000 0.939 84 L HN 0.080 nan 8.230 nan 0.000 0.451 85 K N 0.734 121.159 120.400 0.041 0.000 2.052 85 K HA -0.215 4.104 4.320 -0.001 0.000 0.215 85 K C -0.541 176.123 176.600 0.107 0.000 1.053 85 K CA 2.155 58.477 56.287 0.058 0.000 0.934 85 K CB -0.891 31.621 32.500 0.020 0.000 0.717 85 K HN 0.175 nan 8.250 nan 0.000 0.450 86 P HA -0.115 nan 4.420 nan 0.000 0.217 86 P C 1.534 178.886 177.300 0.087 0.000 1.150 86 P CA 1.063 64.205 63.100 0.070 0.000 0.832 86 P CB -0.049 31.676 31.700 0.042 0.000 0.787 87 V N -1.070 118.901 119.914 0.095 0.000 2.307 87 V HA -0.257 3.862 4.120 -0.001 0.000 0.245 87 V C 2.521 178.701 176.094 0.143 0.000 1.045 87 V CA 1.719 64.078 62.300 0.100 0.000 1.024 87 V CB -1.592 30.284 31.823 0.088 0.000 0.651 87 V HN -0.014 nan 8.190 nan 0.000 0.449 88 Y N 1.469 121.798 120.300 0.049 0.000 2.128 88 Y HA -0.262 4.287 4.550 -0.003 0.000 0.284 88 Y C 2.441 178.370 175.900 0.048 0.000 1.154 88 Y CA 2.106 60.238 58.100 0.053 0.000 1.149 88 Y CB -0.257 38.225 38.460 0.036 0.000 0.976 88 Y HN 0.301 nan 8.280 nan 0.000 0.505 89 D N -0.791 119.746 120.400 0.229 0.000 2.178 89 D HA -0.169 4.470 4.640 -0.001 0.000 0.201 89 D C 2.340 178.668 176.300 0.046 0.000 0.980 89 D CA 1.592 55.670 54.000 0.130 0.000 0.842 89 D CB -0.463 40.408 40.800 0.118 0.000 0.948 89 D HN 0.479 nan 8.370 nan 0.000 0.472 90 S N -0.535 115.196 115.700 0.051 0.000 2.522 90 S HA 0.006 4.476 4.470 -0.001 0.000 0.227 90 S C 1.008 175.638 174.600 0.050 0.000 0.986 90 S CA -0.098 58.130 58.200 0.046 0.000 0.929 90 S CB -0.150 63.082 63.200 0.052 0.000 0.769 90 S HN 0.089 nan 8.310 nan 0.000 0.529 91 L N 2.301 123.525 121.223 0.002 0.000 2.399 91 L HA 0.434 4.774 4.340 -0.001 0.000 0.265 91 L C 0.246 177.065 176.870 -0.084 0.000 1.089 91 L CA -0.976 53.861 54.840 -0.005 0.000 0.802 91 L CB 0.683 42.706 42.059 -0.059 0.000 1.180 91 L HN 0.333 nan 8.230 nan 0.000 0.454 92 D N 0.261 120.613 120.400 -0.080 0.000 2.398 92 D HA 0.259 4.898 4.640 -0.001 0.000 0.247 92 D C 0.850 177.044 176.300 -0.177 0.000 1.227 92 D CA -0.099 53.833 54.000 -0.114 0.000 0.980 92 D CB 0.944 41.674 40.800 -0.117 0.000 1.106 92 D HN 0.539 nan 8.370 nan 0.000 0.493 93 A N 0.325 123.059 122.820 -0.144 0.000 1.933 93 A HA -0.122 4.198 4.320 -0.001 0.000 0.218 93 A C 2.135 179.605 177.584 -0.190 0.000 1.175 93 A CA 1.411 53.366 52.037 -0.136 0.000 0.628 93 A CB -1.015 17.955 19.000 -0.049 0.000 0.814 93 A HN 0.439 nan 8.150 nan 0.000 0.444 94 V N -0.022 119.718 119.914 -0.290 0.000 2.270 94 V HA -0.265 3.854 4.120 -0.001 0.000 0.245 94 V C 2.589 178.349 176.094 -0.556 0.000 1.043 94 V CA 2.208 64.171 62.300 -0.561 0.000 1.014 94 V CB -0.851 30.515 31.823 -0.761 0.000 0.645 94 V HN 0.526 nan 8.190 nan 0.000 0.447 95 R N -0.273 119.966 120.500 -0.435 0.000 2.105 95 R HA -0.150 4.189 4.340 -0.001 0.000 0.239 95 R C 2.534 178.679 176.300 -0.257 0.000 1.135 95 R CA 1.438 57.327 56.100 -0.351 0.000 0.967 95 R CB -0.373 29.801 30.300 -0.209 0.000 0.861 95 R HN 0.494 nan 8.270 nan 0.000 0.442 96 R N -0.045 120.296 120.500 -0.265 0.000 2.091 96 R HA -0.149 4.190 4.340 -0.001 0.000 0.238 96 R C 2.457 178.697 176.300 -0.100 0.000 1.136 96 R CA 1.702 57.630 56.100 -0.287 0.000 0.959 96 R CB -0.536 29.432 30.300 -0.554 0.000 0.856 96 R HN 0.286 nan 8.270 nan 0.000 0.437 97 C N 0.100 119.309 119.300 -0.151 0.000 2.413 97 C HA -0.136 4.323 4.460 -0.001 0.000 0.276 97 C C 2.944 177.838 174.990 -0.161 0.000 1.248 97 C CA 0.805 59.769 59.018 -0.090 0.000 1.742 97 C CB -1.078 26.658 27.740 -0.008 0.000 2.017 97 C HN 0.606 nan 8.230 nan 0.000 0.481 98 A N -0.123 122.472 122.820 -0.375 0.000 1.902 98 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 98 A C 2.039 179.432 177.584 -0.318 0.000 1.181 98 A CA 1.691 53.379 52.037 -0.581 0.000 0.623 98 A CB -0.587 17.538 19.000 -1.458 0.000 0.818 98 A HN 0.507 nan 8.150 nan 0.000 0.443 99 L N -0.251 120.937 121.223 -0.059 0.000 2.156 99 L HA 0.006 4.346 4.340 -0.001 0.000 0.208 99 L C 2.158 179.099 176.870 0.119 0.000 1.095 99 L CA 1.370 56.341 54.840 0.219 0.000 0.770 99 L CB -0.310 41.943 42.059 0.323 0.000 0.914 99 L HN 0.427 nan 8.230 nan 0.000 0.439 100 I N -0.479 120.151 120.570 0.100 0.000 2.315 100 I HA -0.278 3.891 4.170 -0.001 0.000 0.248 100 I C 2.327 178.489 176.117 0.074 0.000 1.117 100 I CA 1.115 62.464 61.300 0.082 0.000 1.404 100 I CB -0.549 37.483 38.000 0.054 0.000 1.071 100 I HN 0.428 nan 8.210 nan 0.000 0.419 101 N N 1.542 120.261 118.700 0.032 0.000 2.058 101 N HA -0.195 4.544 4.740 -0.001 0.000 0.191 101 N C 1.991 177.579 175.510 0.130 0.000 1.037 101 N CA 1.769 54.860 53.050 0.068 0.000 0.848 101 N CB -0.114 38.399 38.487 0.042 0.000 1.021 101 N HN 0.255 nan 8.380 nan 0.000 0.422 102 M N 0.191 119.818 119.600 0.044 0.000 2.082 102 M HA -0.170 4.309 4.480 -0.001 0.000 0.258 102 M C 2.278 178.547 176.300 -0.052 0.000 1.069 102 M CA 1.338 56.580 55.300 -0.097 0.000 1.102 102 M CB -0.383 32.032 32.600 -0.308 0.000 1.336 102 M HN -0.037 nan 8.290 nan 0.000 0.404 103 V N -0.102 119.817 119.914 0.009 0.000 2.343 103 V HA -0.273 3.846 4.120 -0.001 0.000 0.247 103 V C 2.131 178.274 176.094 0.083 0.000 1.051 103 V CA 1.957 64.270 62.300 0.022 0.000 1.036 103 V CB -0.830 31.008 31.823 0.024 0.000 0.654 103 V HN 0.374 nan 8.190 nan 0.000 0.451 104 F N 0.501 120.452 119.950 0.003 0.000 2.126 104 F HA -0.252 4.274 4.527 -0.002 0.000 0.299 104 F C 2.571 178.401 175.800 0.051 0.000 1.096 104 F CA 2.418 60.440 58.000 0.038 0.000 1.255 104 F CB -0.112 38.929 39.000 0.068 0.000 0.997 104 F HN 0.130 nan 8.300 nan 0.000 0.479 105 Q N 0.051 120.022 119.800 0.284 0.000 2.033 105 Q HA -0.158 4.181 4.340 -0.001 0.000 0.196 105 Q C 2.102 178.151 176.000 0.082 0.000 0.970 105 Q CA 1.761 57.693 55.803 0.214 0.000 0.828 105 Q CB -0.100 28.809 28.738 0.286 0.000 0.895 105 Q HN 0.621 nan 8.270 nan 0.000 0.440 106 M N -1.914 117.700 119.600 0.023 0.000 2.371 106 M HA 0.358 4.837 4.480 -0.001 0.000 0.246 106 M C 0.425 176.714 176.300 -0.018 0.000 1.103 106 M CA 0.699 55.996 55.300 -0.005 0.000 1.010 106 M CB 0.959 33.536 32.600 -0.039 0.000 1.457 106 M HN 0.114 nan 8.290 nan 0.000 0.486 107 G N 2.173 110.950 108.800 -0.037 0.000 2.728 107 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.686 107 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.686 107 G C -0.047 174.836 174.900 -0.028 0.000 1.337 107 G CA 0.108 45.184 45.100 -0.040 0.000 0.861 107 G HN 0.632 nan 8.290 nan 0.000 0.597 108 E N -0.050 120.135 120.200 -0.026 0.000 2.058 108 E HA -0.178 4.171 4.350 -0.001 0.000 0.194 108 E C 2.474 179.072 176.600 -0.003 0.000 0.997 108 E CA 2.172 58.561 56.400 -0.018 0.000 0.801 108 E CB -0.206 29.481 29.700 -0.022 0.000 0.746 108 E HN 0.648 nan 8.360 nan 0.000 0.450 109 T N -0.164 114.391 114.554 0.001 0.000 2.746 109 T HA -0.098 4.252 4.350 -0.001 0.000 0.267 109 T C 1.700 176.425 174.700 0.043 0.000 1.039 109 T CA 1.132 63.242 62.100 0.016 0.000 1.142 109 T CB -0.572 68.301 68.868 0.008 0.000 0.866 109 T HN 0.414 nan 8.240 nan 0.000 0.444 110 G N 1.184 110.011 108.800 0.045 0.000 2.421 110 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.216 110 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.216 110 G C 1.697 176.699 174.900 0.170 0.000 1.171 110 G CA 0.928 46.089 45.100 0.101 0.000 0.775 110 G HN 0.442 nan 8.290 nan 0.000 0.543 111 V N 1.668 121.601 119.914 0.032 0.000 2.343 111 V HA -0.104 4.015 4.120 -0.001 0.000 0.247 111 V C 3.305 179.457 176.094 0.096 0.000 1.051 111 V CA 1.822 64.092 62.300 -0.050 0.000 1.036 111 V CB -0.916 30.814 31.823 -0.155 0.000 0.654 111 V HN 0.460 nan 8.190 nan 0.000 0.451 112 A N 0.714 123.576 122.820 0.070 0.000 2.131 112 A HA -0.089 4.230 4.320 -0.001 0.000 0.220 112 A C 2.279 179.923 177.584 0.100 0.000 1.158 112 A CA 1.651 53.729 52.037 0.069 0.000 0.665 112 A CB -0.950 18.072 19.000 0.036 0.000 0.795 112 A HN 0.566 nan 8.150 nan 0.000 0.460 113 G N -1.822 107.067 108.800 0.148 0.000 2.598 113 G HA2 0.041 4.000 3.960 -0.001 0.000 0.215 113 G HA3 0.041 4.000 3.960 -0.001 0.000 0.215 113 G C 0.515 175.454 174.900 0.065 0.000 1.131 113 G CA 0.040 45.194 45.100 0.090 0.000 0.785 113 G HN 0.458 nan 8.290 nan 0.000 0.539 114 F N 2.113 122.041 119.950 -0.038 0.000 2.669 114 F HA 0.199 4.725 4.527 -0.003 0.000 0.353 114 F C 1.966 177.742 175.800 -0.041 0.000 1.192 114 F CA -0.467 57.510 58.000 -0.040 0.000 1.317 114 F CB 0.024 38.983 39.000 -0.068 0.000 1.652 114 F HN -0.063 nan 8.300 nan 0.000 0.608 115 T N -0.588 114.007 114.554 0.067 0.000 2.597 115 T HA -0.257 4.092 4.350 -0.001 0.000 0.267 115 T C 1.673 176.385 174.700 0.020 0.000 1.053 115 T CA 1.996 64.115 62.100 0.031 0.000 1.165 115 T CB -0.075 68.794 68.868 0.002 0.000 0.863 115 T HN 0.415 nan 8.240 nan 0.000 0.427 116 D N 0.762 121.167 120.400 0.009 0.000 2.117 116 D HA -0.028 4.611 4.640 -0.001 0.000 0.198 116 D C 2.493 178.795 176.300 0.003 0.000 0.982 116 D CA 0.951 54.950 54.000 -0.002 0.000 0.828 116 D CB -0.311 40.482 40.800 -0.012 0.000 0.967 116 D HN 0.276 nan 8.370 nan 0.000 0.464 117 S N 0.753 116.478 115.700 0.042 0.000 2.368 117 S HA -0.073 4.396 4.470 -0.001 0.000 0.225 117 S C 2.278 176.855 174.600 -0.039 0.000 1.030 117 S CA 0.478 58.692 58.200 0.024 0.000 0.999 117 S CB -0.214 63.053 63.200 0.111 0.000 0.844 117 S HN 0.232 nan 8.310 nan 0.000 0.459 118 L N 1.073 122.291 121.223 -0.010 0.000 2.012 118 L HA -0.166 4.173 4.340 -0.001 0.000 0.210 118 L C 2.755 179.603 176.870 -0.036 0.000 1.073 118 L CA 1.611 56.434 54.840 -0.029 0.000 0.748 118 L CB -0.550 41.514 42.059 0.008 0.000 0.891 118 L HN 0.290 nan 8.230 nan 0.000 0.431 119 R N 0.295 120.776 120.500 -0.030 0.000 2.081 119 R HA -0.169 4.170 4.340 -0.001 0.000 0.235 119 R C 2.292 178.548 176.300 -0.074 0.000 1.131 119 R CA 1.548 57.623 56.100 -0.042 0.000 0.960 119 R CB -0.153 30.127 30.300 -0.033 0.000 0.856 119 R HN 0.287 nan 8.270 nan 0.000 0.436 120 M N 0.349 119.900 119.600 -0.081 0.000 2.229 120 M HA -0.109 4.370 4.480 -0.001 0.000 0.264 120 M C 2.125 178.318 176.300 -0.178 0.000 1.063 120 M CA 1.307 56.534 55.300 -0.122 0.000 1.114 120 M CB 0.008 32.552 32.600 -0.093 0.000 1.387 120 M HN 0.193 nan 8.290 nan 0.000 0.420 121 L N -0.485 120.663 121.223 -0.126 0.000 2.056 121 L HA -0.216 4.124 4.340 -0.001 0.000 0.207 121 L C 2.583 179.389 176.870 -0.107 0.000 1.078 121 L CA 1.328 56.122 54.840 -0.077 0.000 0.749 121 L CB -0.613 41.422 42.059 -0.040 0.000 0.901 121 L HN 0.377 nan 8.230 nan 0.000 0.433 122 Q N 0.048 119.803 119.800 -0.075 0.000 2.170 122 Q HA -0.230 4.110 4.340 -0.001 0.000 0.203 122 Q C 1.927 177.857 176.000 -0.117 0.000 0.976 122 Q CA 1.348 57.120 55.803 -0.052 0.000 0.858 122 Q CB 0.117 28.839 28.738 -0.027 0.000 0.907 122 Q HN 0.537 nan 8.270 nan 0.000 0.433 123 Q N -0.156 119.534 119.800 -0.183 0.000 2.444 123 Q HA 0.024 4.363 4.340 -0.001 0.000 0.206 123 Q C -0.383 175.388 176.000 -0.382 0.000 0.948 123 Q CA 0.228 55.901 55.803 -0.217 0.000 0.946 123 Q CB 0.458 29.088 28.738 -0.179 0.000 1.027 123 Q HN 0.225 nan 8.270 nan 0.000 0.513 124 K N 0.244 120.246 120.400 -0.664 0.000 3.129 124 K HA -0.193 4.126 4.320 -0.001 0.000 0.273 124 K C -0.630 175.143 176.600 -1.379 0.000 1.123 124 K CA 0.549 55.983 56.287 -1.423 0.000 0.800 124 K CB -1.314 30.725 32.500 -0.767 0.000 1.238 124 K HN 0.230 nan 8.250 nan 0.000 0.492 125 R N 0.378 120.379 120.500 -0.832 0.000 3.171 125 R HA 0.110 4.449 4.340 -0.001 0.000 0.241 125 R C 0.778 176.888 176.300 -0.316 0.000 1.421 125 R CA -0.344 55.467 56.100 -0.481 0.000 1.444 125 R CB -0.207 29.941 30.300 -0.252 0.000 1.247 125 R HN 0.263 nan 8.270 nan 0.000 0.636 126 W N 0.795 122.093 121.300 -0.004 0.000 2.315 126 W HA -0.218 4.442 4.660 -0.000 0.000 0.323 126 W C 1.293 177.821 176.519 0.015 0.000 1.233 126 W CA 0.648 57.999 57.345 0.010 0.000 1.267 126 W CB -0.160 29.317 29.460 0.027 0.000 1.160 126 W HN 0.374 nan 8.180 nan 0.000 0.474 127 D N 0.218 120.745 120.400 0.213 0.000 2.117 127 D HA -0.166 4.474 4.640 -0.001 0.000 0.197 127 D C 1.820 178.165 176.300 0.074 0.000 0.987 127 D CA 1.717 55.793 54.000 0.127 0.000 0.829 127 D CB -0.506 40.346 40.800 0.086 0.000 0.961 127 D HN 0.319 nan 8.370 nan 0.000 0.460 128 E N 0.463 120.681 120.200 0.031 0.000 2.072 128 E HA -0.089 4.260 4.350 -0.001 0.000 0.191 128 E C 2.101 178.710 176.600 0.015 0.000 0.985 128 E CA 1.022 57.425 56.400 0.005 0.000 0.801 128 E CB -0.098 29.584 29.700 -0.030 0.000 0.750 128 E HN 0.220 nan 8.360 nan 0.000 0.452 129 A N 1.663 124.497 122.820 0.024 0.000 1.902 129 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 129 A C 2.436 180.057 177.584 0.063 0.000 1.181 129 A CA 1.669 53.720 52.037 0.023 0.000 0.623 129 A CB -0.760 18.243 19.000 0.005 0.000 0.818 129 A HN 0.291 nan 8.150 nan 0.000 0.443 130 A N -0.583 122.300 122.820 0.105 0.000 1.883 130 A HA -0.058 4.261 4.320 -0.001 0.000 0.217 130 A C 2.252 179.876 177.584 0.066 0.000 1.186 130 A CA 1.930 54.043 52.037 0.126 0.000 0.624 130 A CB -1.012 18.072 19.000 0.140 0.000 0.822 130 A HN 0.408 nan 8.150 nan 0.000 0.444 131 V N 1.071 121.007 119.914 0.036 0.000 2.343 131 V HA -0.252 3.867 4.120 -0.001 0.000 0.247 131 V C 2.512 178.599 176.094 -0.011 0.000 1.051 131 V CA 2.164 64.460 62.300 -0.007 0.000 1.036 131 V CB -0.862 30.959 31.823 -0.004 0.000 0.654 131 V HN 0.758 nan 8.190 nan 0.000 0.451 132 N N 0.071 118.783 118.700 0.021 0.000 2.216 132 N HA -0.094 4.645 4.740 -0.001 0.000 0.183 132 N C 1.892 177.463 175.510 0.101 0.000 1.017 132 N CA 1.173 54.244 53.050 0.035 0.000 0.861 132 N CB -0.030 38.477 38.487 0.034 0.000 0.986 132 N HN 0.424 nan 8.380 nan 0.000 0.428 133 L N 0.871 122.193 121.223 0.165 0.000 2.131 133 L HA -0.110 4.229 4.340 -0.001 0.000 0.210 133 L C 2.442 179.523 176.870 0.351 0.000 1.092 133 L CA 1.154 56.211 54.840 0.362 0.000 0.759 133 L CB -0.331 41.960 42.059 0.386 0.000 0.903 133 L HN 0.173 nan 8.230 nan 0.000 0.435 134 A N -0.589 122.240 122.820 0.014 0.000 2.119 134 A HA -0.096 4.223 4.320 -0.001 0.000 0.217 134 A C 1.325 178.741 177.584 -0.280 0.000 1.153 134 A CA 0.702 52.470 52.037 -0.448 0.000 0.692 134 A CB -0.232 18.255 19.000 -0.855 0.000 0.799 134 A HN 0.258 nan 8.150 nan 0.000 0.458 135 K N 1.747 122.117 120.400 -0.050 0.000 2.502 135 K HA 0.238 4.558 4.320 -0.001 0.000 0.244 135 K C -0.591 176.048 176.600 0.065 0.000 1.249 135 K CA 0.189 56.474 56.287 -0.002 0.000 1.193 135 K CB -0.102 32.389 32.500 -0.015 0.000 1.674 135 K HN 0.504 nan 8.250 nan 0.000 0.302 136 S N -1.278 114.520 115.700 0.164 0.000 2.570 136 S HA 0.293 4.762 4.470 -0.001 0.000 0.270 136 S C 0.542 175.309 174.600 0.277 0.000 1.149 136 S CA -1.158 57.175 58.200 0.221 0.000 0.837 136 S CB 2.027 65.507 63.200 0.468 0.000 1.124 136 S HN 0.440 nan 8.310 nan 0.000 0.465 137 R N -0.184 120.457 120.500 0.234 0.000 2.096 137 R HA -0.123 4.216 4.340 -0.001 0.000 0.235 137 R C 1.877 178.359 176.300 0.304 0.000 1.127 137 R CA 2.056 58.287 56.100 0.218 0.000 0.968 137 R CB -0.479 29.926 30.300 0.175 0.000 0.861 137 R HN 0.814 nan 8.270 nan 0.000 0.440 138 W N 0.603 122.038 121.300 0.225 0.000 2.317 138 W HA -0.320 4.340 4.660 -0.000 0.000 0.318 138 W C 1.869 178.524 176.519 0.227 0.000 1.227 138 W CA 1.998 59.487 57.345 0.241 0.000 1.269 138 W CB -0.941 28.727 29.460 0.348 0.000 1.155 138 W HN 0.194 nan 8.180 nan 0.000 0.484 139 Y N 1.552 121.862 120.300 0.018 0.000 2.200 139 Y HA -0.206 4.343 4.550 -0.001 0.000 0.290 139 Y C 2.184 177.997 175.900 -0.145 0.000 1.137 139 Y CA 2.687 60.622 58.100 -0.275 0.000 1.163 139 Y CB -0.959 37.449 38.460 -0.086 0.000 0.988 139 Y HN 0.030 nan 8.280 nan 0.000 0.518 140 N N -0.628 118.147 118.700 0.126 0.000 2.244 140 N HA -0.175 4.564 4.740 -0.001 0.000 0.183 140 N C 1.658 177.131 175.510 -0.062 0.000 1.016 140 N CA 1.338 54.404 53.050 0.026 0.000 0.866 140 N CB -0.045 38.504 38.487 0.102 0.000 0.980 140 N HN 0.363 nan 8.380 nan 0.000 0.430 141 Q N -0.490 119.292 119.800 -0.030 0.000 2.096 141 Q HA 0.041 4.380 4.340 -0.001 0.000 0.197 141 Q C 0.554 176.499 176.000 -0.092 0.000 0.964 141 Q CA 1.140 56.925 55.803 -0.030 0.000 0.838 141 Q CB -0.154 28.609 28.738 0.042 0.000 0.906 141 Q HN 0.425 nan 8.270 nan 0.000 0.444 142 T N -1.546 112.905 114.554 -0.172 0.000 3.466 142 T HA 0.290 4.639 4.350 -0.001 0.000 0.297 142 T C -2.291 172.187 174.700 -0.370 0.000 1.640 142 T CA -1.557 60.425 62.100 -0.198 0.000 1.631 142 T CB 1.210 70.014 68.868 -0.107 0.000 0.928 142 T HN -0.096 nan 8.240 nan 0.000 0.688 143 P HA -0.124 nan 4.420 nan 0.000 0.215 143 P C 1.286 178.299 177.300 -0.477 0.000 1.153 143 P CA 1.181 63.880 63.100 -0.669 0.000 0.853 143 P CB 0.190 31.526 31.700 -0.606 0.000 0.788 144 N N -0.230 118.296 118.700 -0.289 0.000 2.142 144 N HA -0.142 4.598 4.740 -0.001 0.000 0.186 144 N C 1.998 177.401 175.510 -0.179 0.000 1.023 144 N CA 1.012 53.942 53.050 -0.201 0.000 0.852 144 N CB -0.758 37.646 38.487 -0.139 0.000 0.998 144 N HN 0.228 nan 8.380 nan 0.000 0.424 145 R N 0.987 121.392 120.500 -0.158 0.000 2.075 145 R HA 0.009 4.348 4.340 -0.001 0.000 0.232 145 R C 2.033 178.269 176.300 -0.107 0.000 1.126 145 R CA 1.362 57.417 56.100 -0.076 0.000 0.963 145 R CB -0.247 30.065 30.300 0.019 0.000 0.858 145 R HN 0.135 nan 8.270 nan 0.000 0.435 146 A N 1.614 124.209 122.820 -0.376 0.000 1.883 146 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 146 A C 2.051 179.516 177.584 -0.199 0.000 1.186 146 A CA 1.857 53.493 52.037 -0.668 0.000 0.624 146 A CB -0.458 17.759 19.000 -1.306 0.000 0.822 146 A HN 0.405 nan 8.150 nan 0.000 0.444 147 K N -0.754 119.567 120.400 -0.133 0.000 2.103 147 K HA -0.150 4.169 4.320 -0.001 0.000 0.207 147 K C 2.344 178.951 176.600 0.011 0.000 1.048 147 K CA 1.460 57.759 56.287 0.019 0.000 0.930 147 K CB -0.209 32.277 32.500 -0.024 0.000 0.716 147 K HN 0.403 nan 8.250 nan 0.000 0.444 148 R N 0.474 120.939 120.500 -0.059 0.000 2.070 148 R HA -0.116 4.223 4.340 -0.001 0.000 0.233 148 R C 2.358 178.699 176.300 0.068 0.000 1.137 148 R CA 1.462 57.493 56.100 -0.115 0.000 0.945 148 R CB -0.559 29.537 30.300 -0.341 0.000 0.845 148 R HN 0.025 nan 8.270 nan 0.000 0.430 149 V N 1.508 121.532 119.914 0.184 0.000 2.295 149 V HA -0.246 3.873 4.120 -0.001 0.000 0.246 149 V C 2.315 178.546 176.094 0.228 0.000 1.049 149 V CA 1.747 64.193 62.300 0.243 0.000 1.024 149 V CB -0.424 31.660 31.823 0.434 0.000 0.648 149 V HN 0.284 nan 8.190 nan 0.000 0.447 150 I N 0.004 120.779 120.570 0.342 0.000 2.264 150 I HA -0.255 3.914 4.170 -0.001 0.000 0.248 150 I C 2.515 178.776 176.117 0.239 0.000 1.111 150 I CA 1.873 63.401 61.300 0.379 0.000 1.382 150 I CB -0.558 37.631 38.000 0.315 0.000 1.060 150 I HN 0.324 nan 8.210 nan 0.000 0.418 151 T N -0.178 114.457 114.554 0.134 0.000 2.821 151 T HA -0.141 4.208 4.350 -0.001 0.000 0.267 151 T C 1.892 176.605 174.700 0.022 0.000 1.046 151 T CA 1.878 64.020 62.100 0.070 0.000 1.139 151 T CB -0.291 68.597 68.868 0.033 0.000 0.871 151 T HN 0.376 nan 8.240 nan 0.000 0.454 152 T N 1.625 116.172 114.554 -0.011 0.000 2.720 152 T HA -0.056 4.293 4.350 -0.001 0.000 0.268 152 T C 1.598 176.159 174.700 -0.232 0.000 1.037 152 T CA 1.213 63.210 62.100 -0.172 0.000 1.144 152 T CB -0.580 68.151 68.868 -0.230 0.000 0.864 152 T HN 0.390 nan 8.240 nan 0.000 0.444 153 F N 0.833 120.728 119.950 -0.091 0.000 2.146 153 F HA 0.010 4.537 4.527 -0.001 0.000 0.298 153 F C 2.843 178.532 175.800 -0.186 0.000 1.096 153 F CA 0.766 58.689 58.000 -0.128 0.000 1.275 153 F CB -0.105 38.921 39.000 0.044 0.000 1.008 153 F HN -0.049 nan 8.300 nan 0.000 0.480 154 R N 0.230 120.819 120.500 0.149 0.000 2.073 154 R HA -0.169 4.170 4.340 -0.001 0.000 0.234 154 R C 2.269 178.529 176.300 -0.067 0.000 1.134 154 R CA 2.133 58.296 56.100 0.106 0.000 0.952 154 R CB -0.491 29.887 30.300 0.129 0.000 0.850 154 R HN 0.368 nan 8.270 nan 0.000 0.433 155 T N -4.360 110.122 114.554 -0.119 0.000 3.031 155 T HA 0.171 4.520 4.350 -0.001 0.000 0.254 155 T C 1.354 175.891 174.700 -0.272 0.000 1.060 155 T CA 0.782 62.789 62.100 -0.154 0.000 1.135 155 T CB 0.500 69.319 68.868 -0.081 0.000 0.896 155 T HN 0.431 nan 8.240 nan 0.000 0.472 156 G N 1.488 110.071 108.800 -0.361 0.000 2.143 156 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.249 156 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.249 156 G C 0.281 174.956 174.900 -0.376 0.000 0.981 156 G CA 0.831 45.675 45.100 -0.427 0.000 0.665 156 G HN 1.268 nan 8.290 nan 0.000 0.528 157 T N -4.395 109.974 114.554 -0.308 0.000 2.910 157 T HA 0.584 4.933 4.350 -0.001 0.000 0.287 157 T C 0.429 174.980 174.700 -0.250 0.000 1.050 157 T CA -0.415 61.533 62.100 -0.253 0.000 1.011 157 T CB 1.390 70.211 68.868 -0.078 0.000 1.195 157 T HN 0.291 nan 8.240 nan 0.000 0.540 158 W N 0.297 121.599 121.300 0.004 0.000 3.388 158 W HA 0.230 4.889 4.660 -0.001 0.000 0.324 158 W C 0.937 177.521 176.519 0.107 0.000 1.250 158 W CA -0.576 56.807 57.345 0.064 0.000 1.809 158 W CB 0.048 29.523 29.460 0.025 0.000 1.083 158 W HN 0.741 nan 8.180 nan 0.000 0.685 159 D N 0.949 121.483 120.400 0.224 0.000 2.116 159 D HA -0.245 4.394 4.640 -0.001 0.000 0.193 159 D C 2.251 178.622 176.300 0.119 0.000 0.998 159 D CA 1.929 56.015 54.000 0.144 0.000 0.836 159 D CB -0.721 40.120 40.800 0.068 0.000 0.951 159 D HN 0.171 nan 8.370 nan 0.000 0.449 160 A N -0.562 122.313 122.820 0.092 0.000 2.125 160 A HA -0.169 4.150 4.320 -0.001 0.000 0.219 160 A C 1.335 178.794 177.584 -0.208 0.000 1.156 160 A CA 0.962 52.954 52.037 -0.074 0.000 0.671 160 A CB -0.649 18.261 19.000 -0.151 0.000 0.794 160 A HN 0.323 nan 8.150 nan 0.000 0.459 161 Y N -0.769 119.599 120.300 0.114 0.000 2.467 161 Y HA 0.281 4.830 4.550 -0.002 0.000 0.250 161 Y C 0.931 176.863 175.900 0.053 0.000 1.155 161 Y CA -0.009 58.148 58.100 0.094 0.000 1.249 161 Y CB 0.366 38.910 38.460 0.141 0.000 1.146 161 Y HN 0.126 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.493 120.400 0.155 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.345 56.287 0.097 0.000 0.838 162 K CB 0.000 32.562 32.500 0.103 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543