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 1p2u_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEXXXXMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH 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 0.000 176.242 176.300 -0.097 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.056 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.041 0.000 1.302 2 T N 1.704 116.177 114.554 -0.134 0.000 2.902 2 T HA 0.225 4.576 4.350 0.002 0.000 0.301 2 T C -0.553 173.948 174.700 -0.332 0.000 1.012 2 T CA 0.251 62.189 62.100 -0.270 0.000 1.151 2 T CB 0.015 68.670 68.868 -0.355 0.000 0.946 2 T HN 0.521 nan 8.240 nan 0.000 0.542 3 E N 1.814 121.801 120.200 -0.355 0.000 2.187 3 E HA 0.333 4.684 4.350 0.002 0.000 0.268 3 E C -1.252 175.145 176.600 -0.338 0.000 0.896 3 E CA -0.664 55.588 56.400 -0.248 0.000 0.766 3 E CB 1.308 30.937 29.700 -0.119 0.000 1.142 3 E HN 0.549 nan 8.360 nan 0.000 0.408 4 Y N 1.669 121.960 120.300 -0.014 0.000 2.334 4 Y HA 0.257 4.808 4.550 0.002 0.000 0.336 4 Y C -0.065 175.819 175.900 -0.026 0.000 0.960 4 Y CA -0.826 57.264 58.100 -0.018 0.000 1.164 4 Y CB 1.229 39.685 38.460 -0.007 0.000 1.155 4 Y HN 0.177 nan 8.280 nan 0.000 0.478 5 K N 5.361 125.812 120.400 0.085 0.000 2.273 5 K HA 0.430 4.751 4.320 0.002 0.000 0.287 5 K C -0.991 175.578 176.600 -0.052 0.000 1.089 5 K CA -0.072 56.220 56.287 0.008 0.000 0.909 5 K CB 0.426 32.910 32.500 -0.026 0.000 1.123 5 K HN 0.553 nan 8.250 nan 0.000 0.473 6 L N 2.946 124.150 121.223 -0.032 0.000 2.325 6 L HA 0.568 4.909 4.340 0.002 0.000 0.278 6 L C -0.396 176.400 176.870 -0.124 0.000 1.023 6 L CA -1.337 53.451 54.840 -0.087 0.000 0.811 6 L CB 1.674 43.767 42.059 0.056 0.000 1.249 6 L HN 0.190 nan 8.230 nan 0.000 0.431 7 V N 2.975 122.742 119.914 -0.245 0.000 2.531 7 V HA 0.371 4.493 4.120 0.002 0.000 0.301 7 V C -0.166 175.908 176.094 -0.033 0.000 1.034 7 V CA -0.674 61.533 62.300 -0.156 0.000 0.865 7 V CB 2.380 34.102 31.823 -0.170 0.000 0.995 7 V HN 0.434 nan 8.190 nan 0.000 0.424 8 V N 5.921 125.825 119.914 -0.017 0.000 2.350 8 V HA 0.591 4.713 4.120 0.002 0.000 0.276 8 V C 0.023 176.110 176.094 -0.013 0.000 1.028 8 V CA -0.390 61.907 62.300 -0.004 0.000 0.860 8 V CB 1.371 33.204 31.823 0.016 0.000 0.990 8 V HN 0.750 nan 8.190 nan 0.000 0.453 9 V N 2.121 122.033 119.914 -0.004 0.000 3.074 9 V HA 1.165 5.287 4.120 0.002 0.000 0.314 9 V C 0.070 175.970 176.094 -0.322 0.000 1.117 9 V CA -0.074 62.176 62.300 -0.083 0.000 1.014 9 V CB 1.654 33.512 31.823 0.057 0.000 1.057 9 V HN 1.375 nan 8.190 nan 0.000 0.438 10 G N 0.210 108.613 108.800 -0.662 0.000 2.350 10 G HA2 0.623 4.585 3.960 0.002 0.000 0.304 10 G HA3 0.623 4.585 3.960 0.002 0.000 0.304 10 G C -0.405 174.278 174.900 -0.362 0.000 1.421 10 G CA -0.130 44.510 45.100 -0.767 0.000 0.934 10 G HN 1.978 nan 8.290 nan 0.000 0.632 11 A N -0.566 122.217 122.820 -0.062 0.000 2.492 11 A HA 0.630 4.952 4.320 0.002 0.000 0.236 11 A C 1.362 179.004 177.584 0.096 0.000 1.078 11 A CA 0.999 53.135 52.037 0.166 0.000 0.773 11 A CB -0.039 19.086 19.000 0.209 0.000 1.023 11 A HN 2.359 nan 8.150 nan 0.000 0.504 12 G N -0.815 108.051 108.800 0.110 0.000 2.380 12 G HA2 0.517 4.479 3.960 0.002 0.000 0.242 12 G HA3 0.517 4.479 3.960 0.002 0.000 0.242 12 G C 1.194 176.125 174.900 0.053 0.000 1.298 12 G CA 0.461 45.599 45.100 0.064 0.000 0.878 12 G HN 2.344 nan 8.290 nan 0.000 0.542 13 G N -0.009 108.802 108.800 0.018 0.000 2.162 13 G HA2 -0.224 3.738 3.960 0.002 0.000 0.260 13 G HA3 -0.224 3.738 3.960 0.002 0.000 0.260 13 G C 1.205 176.131 174.900 0.042 0.000 0.976 13 G CA 0.909 46.022 45.100 0.021 0.000 0.655 13 G HN 1.949 nan 8.290 nan 0.000 0.533 14 V N -2.620 117.319 119.914 0.042 0.000 3.041 14 V HA 0.537 4.658 4.120 0.002 0.000 0.260 14 V C 1.894 178.000 176.094 0.019 0.000 1.105 14 V CA 1.673 64.000 62.300 0.045 0.000 1.125 14 V CB -0.086 31.771 31.823 0.056 0.000 0.730 14 V HN 2.247 nan 8.190 nan 0.000 0.479 15 G N 0.153 108.961 108.800 0.014 0.000 2.145 15 G HA2 -0.186 3.775 3.960 0.002 0.000 0.145 15 G HA3 -0.186 3.775 3.960 0.002 0.000 0.145 15 G C 0.519 175.421 174.900 0.004 0.000 1.017 15 G CA 0.235 45.346 45.100 0.019 0.000 0.682 15 G HN 0.460 nan 8.290 nan 0.000 0.504 16 K N 0.468 120.864 120.400 -0.008 0.000 2.032 16 K HA -0.059 4.263 4.320 0.002 0.000 0.209 16 K C 2.558 179.165 176.600 0.013 0.000 1.048 16 K CA 1.784 58.068 56.287 -0.005 0.000 0.927 16 K CB -0.244 32.247 32.500 -0.015 0.000 0.712 16 K HN 0.293 nan 8.250 nan 0.000 0.441 17 S N 0.782 116.481 115.700 -0.002 0.000 2.383 17 S HA -0.085 4.387 4.470 0.002 0.000 0.227 17 S C 2.140 176.707 174.600 -0.056 0.000 1.026 17 S CA 1.045 59.237 58.200 -0.014 0.000 0.981 17 S CB -0.174 63.018 63.200 -0.013 0.000 0.818 17 S HN 0.429 nan 8.310 nan 0.000 0.472 18 A N 1.452 124.252 122.820 -0.033 0.000 1.933 18 A HA -0.022 4.300 4.320 0.002 0.000 0.218 18 A C 2.095 179.678 177.584 -0.002 0.000 1.175 18 A CA 1.135 53.161 52.037 -0.018 0.000 0.628 18 A CB -0.693 18.364 19.000 0.095 0.000 0.814 18 A HN 0.448 nan 8.150 nan 0.000 0.444 19 L N -0.912 120.327 121.223 0.026 0.000 2.056 19 L HA -0.152 4.190 4.340 0.002 0.000 0.207 19 L C 2.825 179.734 176.870 0.064 0.000 1.078 19 L CA 1.785 56.669 54.840 0.072 0.000 0.749 19 L CB -0.793 41.327 42.059 0.103 0.000 0.901 19 L HN 0.353 nan 8.230 nan 0.000 0.433 20 T N 0.043 114.606 114.554 0.016 0.000 2.737 20 T HA -0.126 4.225 4.350 0.002 0.000 0.265 20 T C 1.892 176.353 174.700 -0.398 0.000 1.038 20 T CA 1.300 63.297 62.100 -0.172 0.000 1.144 20 T CB -0.174 68.605 68.868 -0.148 0.000 0.866 20 T HN 0.186 nan 8.240 nan 0.000 0.434 21 I N 0.983 121.330 120.570 -0.372 0.000 2.394 21 I HA -0.157 4.015 4.170 0.002 0.000 0.251 21 I C 2.767 178.671 176.117 -0.356 0.000 1.136 21 I CA 0.977 62.020 61.300 -0.427 0.000 1.425 21 I CB -0.307 37.453 38.000 -0.400 0.000 1.079 21 I HN 0.187 nan 8.210 nan 0.000 0.425 22 Q N 1.332 120.982 119.800 -0.250 0.000 2.084 22 Q HA -0.220 4.122 4.340 0.002 0.000 0.202 22 Q C 2.076 177.973 176.000 -0.171 0.000 0.978 22 Q CA 1.797 57.500 55.803 -0.167 0.000 0.844 22 Q CB -0.422 28.275 28.738 -0.068 0.000 0.898 22 Q HN 0.443 nan 8.270 nan 0.000 0.426 23 L N -0.494 120.593 121.223 -0.227 0.000 2.056 23 L HA -0.089 4.252 4.340 0.002 0.000 0.207 23 L C 1.803 178.514 176.870 -0.265 0.000 1.078 23 L CA 1.523 56.188 54.840 -0.292 0.000 0.749 23 L CB -0.303 41.411 42.059 -0.575 0.000 0.901 23 L HN 0.300 nan 8.230 nan 0.000 0.433 24 I N -1.160 119.232 120.570 -0.297 0.000 2.585 24 I HA -0.075 4.097 4.170 0.002 0.000 0.254 24 I C 1.949 177.992 176.117 -0.123 0.000 1.129 24 I CA 1.053 62.218 61.300 -0.226 0.000 1.455 24 I CB -0.945 36.864 38.000 -0.318 0.000 1.111 24 I HN 0.432 nan 8.210 nan 0.000 0.433 25 Q N 0.218 119.950 119.800 -0.115 0.000 2.217 25 Q HA 0.172 4.514 4.340 0.002 0.000 0.217 25 Q C -0.435 175.619 176.000 0.090 0.000 0.844 25 Q CA -0.158 55.663 55.803 0.029 0.000 0.957 25 Q CB 0.709 29.540 28.738 0.156 0.000 1.127 25 Q HN 0.366 nan 8.270 nan 0.000 0.503 26 N N 1.734 120.432 118.700 -0.003 0.000 2.758 26 N HA -0.177 4.564 4.740 0.002 0.000 0.248 26 N C -1.092 174.494 175.510 0.127 0.000 1.076 26 N CA 1.569 54.636 53.050 0.030 0.000 0.696 26 N CB -1.802 36.706 38.487 0.034 0.000 0.979 26 N HN 0.626 nan 8.380 nan 0.000 0.550 27 H N -3.288 115.784 119.070 0.002 0.000 3.112 27 H HA 0.514 5.072 4.556 0.002 0.000 0.347 27 H C -1.393 173.988 175.328 0.089 0.000 1.188 27 H CA -1.033 55.038 56.048 0.039 0.000 1.240 27 H CB 0.179 29.948 29.762 0.011 0.000 1.920 27 H HN -0.034 nan 8.280 nan 0.000 0.535 28 F N 4.085 124.028 119.950 -0.012 0.000 2.424 28 F HA 0.484 5.012 4.527 0.002 0.000 0.356 28 F C -0.923 174.888 175.800 0.018 0.000 1.110 28 F CA -0.766 57.200 58.000 -0.056 0.000 1.161 28 F CB 0.786 39.776 39.000 -0.017 0.000 1.115 28 F HN 0.494 nan 8.300 nan 0.000 0.507 29 V N 6.184 125.725 119.914 -0.621 0.000 2.368 29 V HA 0.109 4.230 4.120 0.002 0.000 0.266 29 V C -0.271 175.274 176.094 -0.915 0.000 1.045 29 V CA -0.495 61.492 62.300 -0.520 0.000 0.899 29 V CB 0.933 32.590 31.823 -0.277 0.000 1.006 29 V HN 0.711 nan 8.190 nan 0.000 0.470 30 D N 3.754 123.741 120.400 -0.687 0.000 2.970 30 D HA 0.398 5.039 4.640 0.002 0.000 0.282 30 D C -0.113 176.079 176.300 -0.181 0.000 1.291 30 D CA -0.088 53.618 54.000 -0.491 0.000 0.967 30 D CB 0.343 40.988 40.800 -0.259 0.000 1.017 30 D HN 0.586 nan 8.370 nan 0.000 0.512 31 E N 0.170 120.282 120.200 -0.146 0.000 2.367 31 E HA 0.266 4.617 4.350 0.002 0.000 0.273 31 E C -1.721 174.896 176.600 0.030 0.000 0.903 31 E CA -0.959 55.425 56.400 -0.026 0.000 0.764 31 E CB 0.985 30.671 29.700 -0.024 0.000 1.252 31 E HN 0.205 nan 8.360 nan 0.000 0.446 32 Y N 2.557 122.839 120.300 -0.030 0.000 2.504 32 Y HA 0.398 4.950 4.550 0.003 0.000 0.351 32 Y C -0.753 175.143 175.900 -0.007 0.000 0.988 32 Y CA 0.027 58.121 58.100 -0.011 0.000 1.239 32 Y CB 0.574 39.034 38.460 -0.000 0.000 1.128 32 Y HN 0.311 nan 8.280 nan 0.000 0.525 33 D N 7.759 128.024 120.400 -0.225 0.000 2.586 33 D HA 0.301 4.943 4.640 0.002 0.000 0.254 33 D C -2.859 173.318 176.300 -0.205 0.000 1.248 33 D CA -1.435 52.481 54.000 -0.140 0.000 0.843 33 D CB 0.705 41.478 40.800 -0.044 0.000 1.332 33 D HN 0.301 nan 8.370 nan 0.000 0.523 34 P HA 0.145 nan 4.420 nan 0.000 0.264 34 P C -0.361 176.887 177.300 -0.087 0.000 1.183 34 P CA 0.087 63.062 63.100 -0.209 0.000 0.763 34 P CB 0.747 32.332 31.700 -0.191 0.000 0.807 35 T N 2.662 117.183 114.554 -0.056 0.000 2.882 35 T HA 0.328 4.679 4.350 0.002 0.000 0.287 35 T C 1.399 176.098 174.700 -0.002 0.000 0.992 35 T CA -0.312 61.776 62.100 -0.020 0.000 1.076 35 T CB 0.846 69.709 68.868 -0.009 0.000 0.961 35 T HN 0.238 nan 8.240 nan 0.000 0.490 36 I N 0.677 121.249 120.570 0.004 0.000 2.962 36 I HA 0.303 4.474 4.170 0.002 0.000 0.246 36 I C 0.784 176.911 176.117 0.018 0.000 1.091 36 I CA 0.248 61.560 61.300 0.020 0.000 1.469 36 I CB 0.440 38.451 38.000 0.018 0.000 1.324 36 I HN 0.556 nan 8.210 nan 0.000 0.461 37 E N 0.751 120.948 120.200 -0.005 0.000 2.506 37 E HA 0.205 4.556 4.350 0.002 0.000 0.308 37 E C -1.947 174.617 176.600 -0.060 0.000 0.931 37 E CA -0.393 55.990 56.400 -0.028 0.000 0.800 37 E CB 1.647 31.346 29.700 -0.003 0.000 1.292 37 E HN 0.045 nan 8.360 nan 0.000 0.401 38 D N 1.834 122.182 120.400 -0.088 0.000 2.819 38 D HA 0.378 5.019 4.640 0.002 0.000 0.232 38 D C -1.198 174.956 176.300 -0.243 0.000 1.160 38 D CA -0.390 53.503 54.000 -0.179 0.000 0.858 38 D CB 2.168 42.880 40.800 -0.147 0.000 1.610 38 D HN 0.395 nan 8.370 nan 0.000 0.481 39 S N 0.606 116.064 115.700 -0.403 0.000 2.526 39 S HA 0.738 5.210 4.470 0.002 0.000 0.293 39 S C -1.317 172.951 174.600 -0.553 0.000 1.092 39 S CA -0.701 57.310 58.200 -0.314 0.000 0.980 39 S CB 1.372 64.476 63.200 -0.161 0.000 1.048 39 S HN 0.354 nan 8.310 nan 0.000 0.483 40 Y N 0.323 120.603 120.300 -0.033 0.000 2.425 40 Y HA 0.631 5.182 4.550 0.002 0.000 0.344 40 Y C 0.272 176.152 175.900 -0.034 0.000 0.969 40 Y CA -0.901 57.177 58.100 -0.037 0.000 1.052 40 Y CB 2.163 40.591 38.460 -0.054 0.000 1.215 40 Y HN 0.613 nan 8.280 nan 0.000 0.451 41 R N 2.444 123.007 120.500 0.104 0.000 2.480 41 R HA 0.586 4.928 4.340 0.002 0.000 0.306 41 R C -1.241 175.089 176.300 0.050 0.000 0.958 41 R CA -1.015 55.118 56.100 0.056 0.000 0.861 41 R CB 2.255 32.568 30.300 0.021 0.000 1.171 41 R HN 0.550 nan 8.270 nan 0.000 0.445 42 K N 2.206 122.626 120.400 0.034 0.000 2.501 42 K HA 0.214 4.536 4.320 0.002 0.000 0.252 42 K C -1.098 175.512 176.600 0.016 0.000 0.934 42 K CA -0.609 55.689 56.287 0.018 0.000 0.797 42 K CB 2.043 34.541 32.500 -0.004 0.000 1.270 42 K HN 0.493 nan 8.250 nan 0.000 0.431 43 Q N 2.033 121.841 119.800 0.012 0.000 2.288 43 Q HA 0.410 4.751 4.340 0.002 0.000 0.254 43 Q C -0.411 175.595 176.000 0.010 0.000 0.932 43 Q CA -0.634 55.175 55.803 0.011 0.000 0.902 43 Q CB 1.606 30.348 28.738 0.006 0.000 1.203 43 Q HN 0.467 nan 8.270 nan 0.000 0.415 44 V N -1.509 118.410 119.914 0.009 0.000 3.232 44 V HA 0.669 4.791 4.120 0.002 0.000 0.303 44 V C -1.142 174.940 176.094 -0.020 0.000 1.311 44 V CA -1.001 61.299 62.300 -0.001 0.000 1.061 44 V CB 2.065 33.889 31.823 0.001 0.000 1.085 44 V HN 0.434 nan 8.190 nan 0.000 0.447 45 V N 2.587 122.477 119.914 -0.041 0.000 2.407 45 V HA 0.589 4.711 4.120 0.002 0.000 0.291 45 V C -0.482 175.530 176.094 -0.135 0.000 1.018 45 V CA -0.186 62.080 62.300 -0.056 0.000 0.842 45 V CB 1.272 33.078 31.823 -0.028 0.000 0.996 45 V HN 0.745 nan 8.190 nan 0.000 0.426 46 I N 4.175 124.638 120.570 -0.177 0.000 2.411 46 I HA 0.455 4.626 4.170 0.002 0.000 0.284 46 I C -0.267 175.748 176.117 -0.170 0.000 1.012 46 I CA -0.495 60.615 61.300 -0.316 0.000 1.119 46 I CB 1.601 39.307 38.000 -0.490 0.000 1.261 46 I HN 0.585 nan 8.210 nan 0.000 0.448 47 D N 5.271 125.597 120.400 -0.123 0.000 2.723 47 D HA -0.188 4.453 4.640 0.002 0.000 0.236 47 D C 1.148 177.426 176.300 -0.035 0.000 1.138 47 D CA 1.507 55.472 54.000 -0.058 0.000 0.676 47 D CB -0.966 39.803 40.800 -0.052 0.000 1.069 47 D HN 1.159 nan 8.370 nan 0.000 0.430 48 G N 0.187 108.967 108.800 -0.034 0.000 2.234 48 G HA2 -0.370 3.592 3.960 0.002 0.000 0.260 48 G HA3 -0.370 3.592 3.960 0.002 0.000 0.260 48 G C 0.120 175.013 174.900 -0.013 0.000 0.987 48 G CA 0.624 45.714 45.100 -0.018 0.000 0.625 48 G HN 0.616 nan 8.290 nan 0.000 0.532 49 E N 1.929 122.120 120.200 -0.015 0.000 2.167 49 E HA 0.489 4.841 4.350 0.002 0.000 0.284 49 E C 0.617 177.220 176.600 0.005 0.000 1.016 49 E CA 0.102 56.506 56.400 0.006 0.000 0.817 49 E CB 0.411 30.132 29.700 0.035 0.000 1.080 49 E HN 0.333 nan 8.360 nan 0.000 0.397 50 T N 2.044 116.601 114.554 0.005 0.000 2.761 50 T HA 0.421 4.772 4.350 0.002 0.000 0.296 50 T C 0.291 175.000 174.700 0.015 0.000 0.934 50 T CA -0.805 61.297 62.100 0.003 0.000 1.091 50 T CB -0.287 68.580 68.868 -0.003 0.000 0.896 50 T HN 0.544 nan 8.240 nan 0.000 0.515 51 C N 2.703 122.022 119.300 0.031 0.000 3.241 51 C HA 0.844 5.306 4.460 0.002 0.000 0.312 51 C C -0.986 174.035 174.990 0.051 0.000 1.350 51 C CA -1.400 57.648 59.018 0.050 0.000 1.415 51 C CB 0.515 28.367 27.740 0.186 0.000 1.770 51 C HN 0.989 nan 8.230 nan 0.000 0.466 52 L N 1.563 122.808 121.223 0.036 0.000 2.305 52 L HA 0.703 5.045 4.340 0.002 0.000 0.284 52 L C -0.738 176.182 176.870 0.084 0.000 1.013 52 L CA -0.621 54.242 54.840 0.038 0.000 0.819 52 L CB 0.983 43.042 42.059 0.001 0.000 1.227 52 L HN 0.781 nan 8.230 nan 0.000 0.417 53 L N 4.978 126.253 121.223 0.086 0.000 2.260 53 L HA 0.368 4.710 4.340 0.002 0.000 0.289 53 L C -0.366 176.547 176.870 0.072 0.000 1.057 53 L CA -0.282 54.622 54.840 0.106 0.000 0.811 53 L CB 0.989 43.093 42.059 0.075 0.000 1.184 53 L HN 0.594 nan 8.230 nan 0.000 0.429 54 D N 5.855 126.298 120.400 0.073 0.000 2.443 54 D HA 0.343 4.985 4.640 0.002 0.000 0.221 54 D C -0.508 175.825 176.300 0.055 0.000 1.097 54 D CA -0.308 53.721 54.000 0.047 0.000 0.865 54 D CB 0.874 41.688 40.800 0.022 0.000 1.034 54 D HN 0.309 nan 8.370 nan 0.000 0.511 55 I N 3.875 124.492 120.570 0.078 0.000 2.336 55 I HA 0.212 4.384 4.170 0.002 0.000 0.292 55 I C -0.192 175.973 176.117 0.079 0.000 0.991 55 I CA -1.047 60.314 61.300 0.101 0.000 1.227 55 I CB 1.862 39.952 38.000 0.151 0.000 1.366 55 I HN 0.189 nan 8.210 nan 0.000 0.466 56 L N 6.583 127.814 121.223 0.013 0.000 2.280 56 L HA 0.423 4.764 4.340 0.002 0.000 0.287 56 L C -0.589 176.242 176.870 -0.066 0.000 1.023 56 L CA -0.036 54.770 54.840 -0.057 0.000 0.819 56 L CB 1.055 43.033 42.059 -0.134 0.000 1.212 56 L HN 0.446 nan 8.230 nan 0.000 0.420 57 D N 3.012 123.403 120.400 -0.015 0.000 2.274 57 D HA 0.382 5.023 4.640 0.002 0.000 0.239 57 D C -0.211 176.033 176.300 -0.093 0.000 1.104 57 D CA -0.048 53.956 54.000 0.007 0.000 0.840 57 D CB 1.071 41.961 40.800 0.149 0.000 1.100 57 D HN 0.668 nan 8.370 nan 0.000 0.477 58 T N 0.507 114.977 114.554 -0.140 0.000 2.936 58 T HA 0.771 5.122 4.350 0.002 0.000 0.282 58 T C 0.205 174.892 174.700 -0.022 0.000 1.003 58 T CA -0.972 61.032 62.100 -0.160 0.000 1.005 58 T CB 1.408 70.096 68.868 -0.301 0.000 1.097 58 T HN 0.374 nan 8.240 nan 0.000 0.532 59 A N 0.100 122.945 122.820 0.042 0.000 2.340 59 A HA 0.637 4.959 4.320 0.002 0.000 0.268 59 A C 1.412 179.062 177.584 0.109 0.000 1.100 59 A CA -0.274 51.803 52.037 0.067 0.000 0.803 59 A CB 0.053 19.101 19.000 0.080 0.000 1.043 59 A HN 1.179 nan 8.150 nan 0.000 0.488 60 G N -0.241 108.610 108.800 0.085 0.000 2.683 60 G HA2 0.367 4.329 3.960 0.002 0.000 0.213 60 G HA3 0.367 4.329 3.960 0.002 0.000 0.213 60 G C 0.806 175.792 174.900 0.143 0.000 1.142 60 G CA 0.920 46.096 45.100 0.126 0.000 0.793 60 G HN 1.287 nan 8.290 nan 0.000 0.534 61 Q N 0.622 120.484 119.800 0.102 0.000 2.271 61 Q HA 0.560 4.901 4.340 0.002 0.000 0.273 61 Q C 0.389 176.447 176.000 0.096 0.000 1.051 61 Q CA 0.539 56.395 55.803 0.089 0.000 0.901 61 Q CB -0.854 27.924 28.738 0.067 0.000 1.174 61 Q HN 0.799 nan 8.270 nan 0.000 0.385 68 R N 1.349 121.690 120.500 -0.266 0.000 2.070 68 R HA -0.092 4.249 4.340 0.002 0.000 0.232 68 R C 1.771 177.482 176.300 -0.982 0.000 1.138 68 R CA 2.542 58.147 56.100 -0.826 0.000 0.936 68 R CB -1.842 28.285 30.300 -0.288 0.000 0.839 68 R HN 0.765 nan 8.270 nan 0.000 0.429 69 D N 0.078 120.222 120.400 -0.427 0.000 2.126 69 D HA -0.265 4.376 4.640 0.002 0.000 0.190 69 D C 2.046 178.209 176.300 -0.228 0.000 1.001 69 D CA 1.901 55.738 54.000 -0.271 0.000 0.841 69 D CB -0.381 40.327 40.800 -0.153 0.000 0.949 69 D HN 0.700 nan 8.370 nan 0.000 0.446 70 Q N -0.516 119.173 119.800 -0.185 0.000 2.062 70 Q HA -0.269 4.072 4.340 0.002 0.000 0.209 70 Q C 2.271 178.276 176.000 0.008 0.000 0.996 70 Q CA 1.861 57.625 55.803 -0.065 0.000 0.859 70 Q CB -0.240 28.489 28.738 -0.016 0.000 0.920 70 Q HN 0.621 nan 8.270 nan 0.000 0.415 71 Y N -1.509 118.830 120.300 0.066 0.000 2.395 71 Y HA 0.098 4.650 4.550 0.002 0.000 0.293 71 Y C 1.820 177.799 175.900 0.132 0.000 1.123 71 Y CA 0.692 58.839 58.100 0.077 0.000 1.227 71 Y CB -0.660 37.843 38.460 0.071 0.000 1.012 71 Y HN 0.032 nan 8.280 nan 0.000 0.552 72 M N 0.484 120.205 119.600 0.202 0.000 2.229 72 M HA -0.091 4.391 4.480 0.002 0.000 0.264 72 M C 2.437 178.942 176.300 0.340 0.000 1.063 72 M CA 1.707 57.270 55.300 0.438 0.000 1.114 72 M CB -0.352 32.329 32.600 0.135 0.000 1.387 72 M HN 0.268 nan 8.290 nan 0.000 0.420 73 R N 0.707 121.296 120.500 0.148 0.000 2.091 73 R HA -0.158 4.183 4.340 0.002 0.000 0.238 73 R C 2.135 178.509 176.300 0.124 0.000 1.136 73 R CA 2.224 58.390 56.100 0.110 0.000 0.959 73 R CB -0.313 30.015 30.300 0.047 0.000 0.856 73 R HN 0.489 nan 8.270 nan 0.000 0.437 74 T N -2.608 112.017 114.554 0.119 0.000 3.067 74 T HA 0.136 4.487 4.350 0.002 0.000 0.261 74 T C 1.022 175.750 174.700 0.048 0.000 1.110 74 T CA 0.254 62.399 62.100 0.076 0.000 1.113 74 T CB -0.023 68.882 68.868 0.063 0.000 0.917 74 T HN 0.284 nan 8.240 nan 0.000 0.499 75 G N 0.780 109.614 108.800 0.056 0.000 2.340 75 G HA2 0.241 4.202 3.960 0.002 0.000 0.245 75 G HA3 0.241 4.202 3.960 0.002 0.000 0.245 75 G C 0.342 175.126 174.900 -0.194 0.000 1.294 75 G CA -0.437 44.553 45.100 -0.184 0.000 0.896 75 G HN 0.463 nan 8.290 nan 0.000 0.522 76 E N 1.188 121.260 120.200 -0.213 0.000 2.190 76 E HA 0.139 4.491 4.350 0.002 0.000 0.191 76 E C 1.331 177.843 176.600 -0.147 0.000 0.978 76 E CA 0.569 56.905 56.400 -0.108 0.000 0.839 76 E CB 0.473 30.162 29.700 -0.018 0.000 0.787 76 E HN 0.557 nan 8.360 nan 0.000 0.473 77 G N 0.104 108.705 108.800 -0.332 0.000 2.659 77 G HA2 0.534 4.495 3.960 0.002 0.000 0.296 77 G HA3 0.534 4.495 3.960 0.002 0.000 0.296 77 G C -1.470 173.126 174.900 -0.506 0.000 1.369 77 G CA -0.659 44.308 45.100 -0.221 0.000 0.937 77 G HN -0.066 nan 8.290 nan 0.000 0.485 78 F N 0.110 120.062 119.950 0.003 0.000 2.540 78 F HA 0.539 5.067 4.527 0.002 0.000 0.317 78 F C 0.053 175.832 175.800 -0.036 0.000 1.104 78 F CA -0.926 57.074 58.000 -0.001 0.000 0.913 78 F CB 2.440 41.450 39.000 0.017 0.000 1.170 78 F HN 0.096 nan 8.300 nan 0.000 0.450 79 L N 3.258 124.527 121.223 0.077 0.000 2.262 79 L HA 0.394 4.736 4.340 0.002 0.000 0.288 79 L C -1.030 175.850 176.870 0.017 0.000 1.035 79 L CA -0.459 54.360 54.840 -0.035 0.000 0.820 79 L CB 0.916 42.842 42.059 -0.222 0.000 1.204 79 L HN 0.689 nan 8.230 nan 0.000 0.424 80 C N 4.333 123.664 119.300 0.052 0.000 2.225 80 C HA 0.448 4.910 4.460 0.002 0.000 0.328 80 C C 0.557 175.597 174.990 0.083 0.000 1.187 80 C CA -0.810 58.239 59.018 0.052 0.000 1.665 80 C CB 0.192 27.990 27.740 0.097 0.000 2.253 80 C HN 0.427 nan 8.230 nan 0.000 0.497 81 V N 4.886 124.808 119.914 0.014 0.000 2.547 81 V HA 0.725 4.847 4.120 0.002 0.000 0.299 81 V C -0.164 176.016 176.094 0.143 0.000 1.040 81 V CA -0.373 61.941 62.300 0.023 0.000 0.913 81 V CB 1.206 32.991 31.823 -0.063 0.000 0.992 81 V HN 0.784 nan 8.190 nan 0.000 0.449 82 F N 1.604 121.600 119.950 0.076 0.000 2.650 82 F HA 0.980 5.509 4.527 0.002 0.000 0.320 82 F C -0.261 175.599 175.800 0.099 0.000 1.091 82 F CA -1.415 56.653 58.000 0.114 0.000 0.962 82 F CB 1.565 40.700 39.000 0.225 0.000 1.363 82 F HN 0.588 nan 8.300 nan 0.000 0.482 83 A N 1.621 124.588 122.820 0.245 0.000 2.304 83 A HA 0.599 4.920 4.320 0.002 0.000 0.323 83 A C 0.445 178.164 177.584 0.224 0.000 1.195 83 A CA -0.570 51.516 52.037 0.082 0.000 0.826 83 A CB 0.406 19.464 19.000 0.098 0.000 1.184 83 A HN 1.097 nan 8.150 nan 0.000 0.496 84 I N 0.759 121.371 120.570 0.071 0.000 3.083 84 I HA -0.087 4.084 4.170 0.002 0.000 0.273 84 I C 0.996 177.179 176.117 0.111 0.000 1.297 84 I CA 1.423 62.814 61.300 0.151 0.000 1.452 84 I CB -0.581 37.450 38.000 0.053 0.000 1.078 84 I HN 0.557 nan 8.210 nan 0.000 0.484 85 N N 0.422 119.180 118.700 0.098 0.000 2.234 85 N HA 0.055 4.796 4.740 0.002 0.000 0.227 85 N C -0.319 175.247 175.510 0.094 0.000 1.151 85 N CA -0.047 53.048 53.050 0.075 0.000 0.865 85 N CB -0.296 38.222 38.487 0.053 0.000 1.066 85 N HN 0.420 nan 8.380 nan 0.000 0.515 86 N N 0.462 119.246 118.700 0.140 0.000 2.609 86 N HA 0.167 4.909 4.740 0.002 0.000 0.268 86 N C -0.106 175.510 175.510 0.175 0.000 1.106 86 N CA -0.078 53.059 53.050 0.145 0.000 0.823 86 N CB 1.316 39.896 38.487 0.155 0.000 1.263 86 N HN -0.105 nan 8.380 nan 0.000 0.533 87 T N 1.482 116.115 114.554 0.130 0.000 2.759 87 T HA -0.170 4.181 4.350 0.002 0.000 0.269 87 T C 1.640 176.441 174.700 0.168 0.000 1.042 87 T CA 1.307 63.492 62.100 0.142 0.000 1.140 87 T CB 0.179 69.104 68.868 0.095 0.000 0.864 87 T HN 0.364 nan 8.240 nan 0.000 0.455 88 K N 1.896 122.376 120.400 0.133 0.000 2.097 88 K HA -0.074 4.248 4.320 0.002 0.000 0.206 88 K C 2.477 179.165 176.600 0.146 0.000 1.049 88 K CA 1.685 58.043 56.287 0.118 0.000 0.933 88 K CB -0.589 31.970 32.500 0.099 0.000 0.717 88 K HN 0.436 nan 8.250 nan 0.000 0.442 89 S N -0.614 115.201 115.700 0.193 0.000 2.402 89 S HA -0.119 4.353 4.470 0.002 0.000 0.229 89 S C 1.988 176.735 174.600 0.245 0.000 1.021 89 S CA 0.727 59.070 58.200 0.238 0.000 0.974 89 S CB -0.672 62.694 63.200 0.277 0.000 0.800 89 S HN 0.347 nan 8.310 nan 0.000 0.484 90 F N 2.612 122.552 119.950 -0.016 0.000 2.163 90 F HA 0.133 4.661 4.527 0.002 0.000 0.297 90 F C 2.239 177.942 175.800 -0.162 0.000 1.094 90 F CA 1.491 59.287 58.000 -0.340 0.000 1.290 90 F CB -0.566 38.142 39.000 -0.487 0.000 1.017 90 F HN 0.215 nan 8.300 nan 0.000 0.483 91 E N -0.124 119.999 120.200 -0.128 0.000 2.077 91 E HA -0.213 4.138 4.350 0.002 0.000 0.193 91 E C 1.759 178.318 176.600 -0.070 0.000 0.989 91 E CA 1.315 57.609 56.400 -0.175 0.000 0.800 91 E CB -0.248 29.428 29.700 -0.040 0.000 0.746 91 E HN 0.406 nan 8.360 nan 0.000 0.452 92 D N 0.732 121.157 120.400 0.041 0.000 2.218 92 D HA -0.143 4.498 4.640 0.002 0.000 0.204 92 D C 1.818 178.245 176.300 0.212 0.000 0.976 92 D CA 0.505 54.580 54.000 0.125 0.000 0.853 92 D CB -0.078 40.866 40.800 0.240 0.000 0.939 92 D HN 0.129 nan 8.370 nan 0.000 0.481 93 I N 0.921 121.583 120.570 0.152 0.000 2.185 93 I HA -0.309 3.862 4.170 0.002 0.000 0.246 93 I C 2.278 178.491 176.117 0.160 0.000 1.088 93 I CA 1.405 62.813 61.300 0.180 0.000 1.347 93 I CB -1.136 36.879 38.000 0.025 0.000 1.041 93 I HN 0.150 nan 8.210 nan 0.000 0.415 94 H N 1.152 120.223 119.070 0.002 0.000 2.352 94 H HA -0.187 4.371 4.556 0.002 0.000 0.299 94 H C 2.284 177.590 175.328 -0.037 0.000 1.097 94 H CA 2.032 58.084 56.048 0.007 0.000 1.311 94 H CB -0.027 29.725 29.762 -0.017 0.000 1.377 94 H HN 0.403 nan 8.280 nan 0.000 0.504 95 Q N -1.142 118.606 119.800 -0.088 0.000 2.124 95 Q HA -0.187 4.154 4.340 0.002 0.000 0.202 95 Q C 1.949 177.780 176.000 -0.281 0.000 0.977 95 Q CA 1.659 57.326 55.803 -0.227 0.000 0.850 95 Q CB -0.144 28.452 28.738 -0.236 0.000 0.901 95 Q HN 0.609 nan 8.270 nan 0.000 0.429 96 Y N 0.193 120.423 120.300 -0.117 0.000 2.200 96 Y HA -0.179 4.372 4.550 0.002 0.000 0.290 96 Y C 2.581 178.358 175.900 -0.205 0.000 1.137 96 Y CA 1.282 59.314 58.100 -0.112 0.000 1.163 96 Y CB -0.071 38.366 38.460 -0.038 0.000 0.988 96 Y HN 0.019 nan 8.280 nan 0.000 0.518 97 R N 0.543 120.976 120.500 -0.112 0.000 2.081 97 R HA -0.164 4.177 4.340 0.002 0.000 0.235 97 R C 1.988 178.095 176.300 -0.322 0.000 1.131 97 R CA 1.632 57.561 56.100 -0.285 0.000 0.960 97 R CB -0.066 29.950 30.300 -0.474 0.000 0.856 97 R HN 0.206 nan 8.270 nan 0.000 0.436 98 E N 0.576 120.555 120.200 -0.369 0.000 2.118 98 E HA -0.272 4.079 4.350 0.002 0.000 0.195 98 E C 1.829 178.289 176.600 -0.233 0.000 0.992 98 E CA 1.295 57.503 56.400 -0.321 0.000 0.804 98 E CB -0.184 29.292 29.700 -0.373 0.000 0.741 98 E HN 0.547 nan 8.360 nan 0.000 0.458 99 Q N 0.305 119.972 119.800 -0.221 0.000 2.119 99 Q HA -0.088 4.253 4.340 0.002 0.000 0.201 99 Q C 2.281 178.164 176.000 -0.196 0.000 0.972 99 Q CA 0.740 56.432 55.803 -0.185 0.000 0.847 99 Q CB 0.004 28.637 28.738 -0.175 0.000 0.903 99 Q HN 0.256 nan 8.270 nan 0.000 0.433 100 I N 1.591 122.008 120.570 -0.255 0.000 2.202 100 I HA -0.285 3.887 4.170 0.002 0.000 0.242 100 I C 2.635 178.582 176.117 -0.284 0.000 1.091 100 I CA 1.288 62.359 61.300 -0.381 0.000 1.368 100 I CB -0.441 37.169 38.000 -0.650 0.000 1.058 100 I HN 0.229 nan 8.210 nan 0.000 0.410 101 K N 1.994 122.253 120.400 -0.234 0.000 2.148 101 K HA -0.161 4.161 4.320 0.002 0.000 0.204 101 K C 1.987 178.520 176.600 -0.112 0.000 1.050 101 K CA 1.455 57.648 56.287 -0.156 0.000 0.942 101 K CB -0.320 32.093 32.500 -0.144 0.000 0.724 101 K HN 0.299 nan 8.250 nan 0.000 0.446 102 R N 0.503 120.931 120.500 -0.121 0.000 2.092 102 R HA -0.000 4.341 4.340 0.002 0.000 0.231 102 R C 2.412 178.667 176.300 -0.076 0.000 1.119 102 R CA 1.172 57.218 56.100 -0.090 0.000 0.970 102 R CB -0.225 30.017 30.300 -0.096 0.000 0.864 102 R HN 0.012 nan 8.270 nan 0.000 0.440 103 V N 1.328 121.187 119.914 -0.091 0.000 2.591 103 V HA -0.127 3.994 4.120 0.002 0.000 0.249 103 V C 1.735 177.809 176.094 -0.035 0.000 1.053 103 V CA 1.479 63.739 62.300 -0.066 0.000 1.068 103 V CB -0.180 31.595 31.823 -0.080 0.000 0.689 103 V HN 0.234 nan 8.190 nan 0.000 0.462 104 K N -0.785 119.590 120.400 -0.042 0.000 2.374 104 K HA 0.086 4.408 4.320 0.002 0.000 0.196 104 K C 0.018 176.618 176.600 0.000 0.000 1.023 104 K CA 0.044 56.330 56.287 -0.002 0.000 1.103 104 K CB 0.142 32.645 32.500 0.006 0.000 0.848 104 K HN 0.340 nan 8.250 nan 0.000 0.528 105 D N 1.574 121.964 120.400 -0.017 0.000 2.737 105 D HA -0.128 4.513 4.640 0.002 0.000 0.233 105 D C -0.895 175.408 176.300 0.005 0.000 1.155 105 D CA 1.056 55.051 54.000 -0.008 0.000 0.667 105 D CB -0.952 39.849 40.800 0.002 0.000 1.060 105 D HN 0.091 nan 8.370 nan 0.000 0.427 106 S N -0.615 115.084 115.700 -0.000 0.000 2.546 106 S HA 0.270 4.742 4.470 0.002 0.000 0.274 106 S C 0.439 175.042 174.600 0.005 0.000 1.121 106 S CA -0.880 57.334 58.200 0.023 0.000 0.887 106 S CB 2.443 65.682 63.200 0.065 0.000 1.094 106 S HN -0.102 nan 8.310 nan 0.000 0.474 107 D N 1.415 121.826 120.400 0.019 0.000 2.333 107 D HA 0.033 4.675 4.640 0.002 0.000 0.208 107 D C 0.006 176.321 176.300 0.024 0.000 0.984 107 D CA 0.790 54.795 54.000 0.008 0.000 0.873 107 D CB 0.215 41.025 40.800 0.017 0.000 0.935 107 D HN 0.680 nan 8.370 nan 0.000 0.521 108 D N 0.518 120.958 120.400 0.066 0.000 2.473 108 D HA 0.211 4.853 4.640 0.002 0.000 0.253 108 D C -0.681 175.739 176.300 0.199 0.000 1.233 108 D CA -0.602 53.464 54.000 0.110 0.000 0.908 108 D CB 1.631 42.493 40.800 0.104 0.000 1.170 108 D HN -0.296 nan 8.370 nan 0.000 0.558 109 V N 2.757 122.746 119.914 0.124 0.000 2.680 109 V HA 0.421 4.542 4.120 0.002 0.000 0.309 109 V C -2.280 173.893 176.094 0.132 0.000 1.052 109 V CA -1.958 60.401 62.300 0.099 0.000 0.908 109 V CB 2.064 33.914 31.823 0.046 0.000 1.001 109 V HN 0.425 nan 8.190 nan 0.000 0.431 110 P HA 0.240 nan 4.420 nan 0.000 0.258 110 P C -0.644 176.762 177.300 0.176 0.000 1.187 110 P CA 0.697 63.875 63.100 0.130 0.000 0.767 110 P CB 0.150 31.886 31.700 0.060 0.000 0.770 111 M N 2.089 121.774 119.600 0.143 0.000 2.520 111 M HA 0.450 4.931 4.480 0.002 0.000 0.283 111 M C -1.314 175.052 176.300 0.110 0.000 1.237 111 M CA -0.920 54.466 55.300 0.144 0.000 0.885 111 M CB 2.847 35.511 32.600 0.107 0.000 1.727 111 M HN -0.132 nan 8.290 nan 0.000 0.468 112 V N 2.444 122.415 119.914 0.095 0.000 2.686 112 V HA 0.469 4.591 4.120 0.002 0.000 0.306 112 V C -1.254 174.911 176.094 0.118 0.000 1.065 112 V CA -0.801 61.549 62.300 0.083 0.000 0.894 112 V CB 2.208 34.032 31.823 0.002 0.000 1.004 112 V HN 0.679 nan 8.190 nan 0.000 0.424 113 L N 6.239 127.591 121.223 0.214 0.000 2.276 113 L HA 0.654 4.996 4.340 0.002 0.000 0.286 113 L C -0.468 176.570 176.870 0.279 0.000 1.061 113 L CA 0.324 55.365 54.840 0.336 0.000 0.807 113 L CB 1.410 43.773 42.059 0.507 0.000 1.177 113 L HN 0.462 nan 8.230 nan 0.000 0.429 114 V N 4.851 124.862 119.914 0.162 0.000 2.378 114 V HA 0.574 4.695 4.120 0.002 0.000 0.288 114 V C 0.568 176.469 176.094 -0.322 0.000 1.016 114 V CA -0.469 61.779 62.300 -0.088 0.000 0.840 114 V CB 1.345 33.069 31.823 -0.165 0.000 0.994 114 V HN 0.903 nan 8.190 nan 0.000 0.431 115 G N 3.142 111.671 108.800 -0.452 0.000 2.475 115 G HA2 0.372 4.334 3.960 0.002 0.000 0.322 115 G HA3 0.372 4.334 3.960 0.002 0.000 0.322 115 G C -0.322 174.268 174.900 -0.516 0.000 1.044 115 G CA -0.299 44.270 45.100 -0.885 0.000 1.047 115 G HN 0.607 nan 8.290 nan 0.000 0.436 116 N N 1.252 119.670 118.700 -0.470 0.000 2.458 116 N HA 0.312 5.054 4.740 0.002 0.000 0.271 116 N C 0.657 176.066 175.510 -0.169 0.000 1.210 116 N CA -0.508 52.392 53.050 -0.250 0.000 0.978 116 N CB 0.552 38.933 38.487 -0.176 0.000 1.206 116 N HN 0.495 nan 8.380 nan 0.000 0.536 117 K N -0.364 119.965 120.400 -0.119 0.000 3.251 117 K HA -0.175 4.146 4.320 0.002 0.000 0.282 117 K C 0.751 177.300 176.600 -0.085 0.000 1.201 117 K CA 0.766 57.003 56.287 -0.084 0.000 0.827 117 K CB -2.656 29.823 32.500 -0.036 0.000 1.286 117 K HN 0.706 nan 8.250 nan 0.000 0.503 118 C N -0.546 118.690 119.300 -0.107 0.000 2.466 118 C HA -0.033 4.429 4.460 0.002 0.000 0.283 118 C C 1.954 176.897 174.990 -0.078 0.000 1.472 118 C CA 0.627 59.593 59.018 -0.087 0.000 1.765 118 C CB -0.602 27.077 27.740 -0.101 0.000 1.724 118 C HN 0.569 nan 8.230 nan 0.000 0.560 119 D N 0.981 121.324 120.400 -0.094 0.000 2.347 119 D HA -0.010 4.632 4.640 0.002 0.000 0.215 119 D C 0.734 176.994 176.300 -0.065 0.000 0.976 119 D CA 0.297 54.242 54.000 -0.092 0.000 0.884 119 D CB -0.175 40.545 40.800 -0.133 0.000 0.915 119 D HN 0.537 nan 8.370 nan 0.000 0.526 120 L N 0.624 121.817 121.223 -0.051 0.000 2.371 120 L HA 0.301 4.643 4.340 0.002 0.000 0.272 120 L C 1.578 178.436 176.870 -0.019 0.000 1.124 120 L CA -0.451 54.372 54.840 -0.028 0.000 0.816 120 L CB 1.547 43.599 42.059 -0.012 0.000 1.129 120 L HN -0.075 nan 8.230 nan 0.000 0.448 121 A N 2.685 125.498 122.820 -0.012 0.000 1.975 121 A HA 0.158 4.480 4.320 0.002 0.000 0.215 121 A C 1.453 179.036 177.584 -0.002 0.000 1.170 121 A CA 0.824 52.856 52.037 -0.008 0.000 0.656 121 A CB -0.187 18.809 19.000 -0.007 0.000 0.821 121 A HN 0.738 nan 8.150 nan 0.000 0.449 122 A N 0.859 123.682 122.820 0.004 0.000 3.048 122 A HA 0.346 4.668 4.320 0.002 0.000 0.264 122 A C 0.633 178.225 177.584 0.013 0.000 1.796 122 A CA -0.324 51.719 52.037 0.010 0.000 1.445 122 A CB -0.840 18.169 19.000 0.016 0.000 1.074 122 A HN 0.465 nan 8.150 nan 0.000 0.621 123 R N 0.983 121.488 120.500 0.008 0.000 2.340 123 R HA 0.286 4.628 4.340 0.002 0.000 0.300 123 R C 0.789 177.093 176.300 0.007 0.000 1.069 123 R CA 0.699 56.805 56.100 0.010 0.000 0.984 123 R CB 0.591 30.893 30.300 0.004 0.000 1.003 123 R HN 0.493 nan 8.270 nan 0.000 0.459 124 T N -0.480 114.081 114.554 0.011 0.000 2.985 124 T HA 0.167 4.519 4.350 0.002 0.000 0.254 124 T C 0.179 174.856 174.700 -0.037 0.000 1.021 124 T CA -0.197 61.903 62.100 0.000 0.000 0.957 124 T CB 0.517 69.398 68.868 0.021 0.000 1.047 124 T HN 0.216 nan 8.240 nan 0.000 0.511 125 V N 3.236 123.117 119.914 -0.055 0.000 2.350 125 V HA 0.392 4.514 4.120 0.002 0.000 0.285 125 V C -0.319 175.691 176.094 -0.139 0.000 1.014 125 V CA -1.145 61.046 62.300 -0.183 0.000 0.831 125 V CB 1.417 33.071 31.823 -0.282 0.000 1.000 125 V HN 0.334 nan 8.190 nan 0.000 0.433 126 E N 2.464 122.571 120.200 -0.154 0.000 2.392 126 E HA 0.144 4.495 4.350 0.002 0.000 0.264 126 E C 1.094 177.636 176.600 -0.095 0.000 1.024 126 E CA -0.043 56.301 56.400 -0.093 0.000 0.903 126 E CB 1.121 30.773 29.700 -0.080 0.000 0.963 126 E HN 0.604 nan 8.360 nan 0.000 0.432 127 S N 2.289 117.984 115.700 -0.008 0.000 2.400 127 S HA -0.200 4.271 4.470 0.002 0.000 0.232 127 S C 1.712 176.299 174.600 -0.022 0.000 1.025 127 S CA 1.246 59.486 58.200 0.067 0.000 0.993 127 S CB -0.060 63.219 63.200 0.131 0.000 0.808 127 S HN 0.484 nan 8.310 nan 0.000 0.478 128 R N 1.614 122.089 120.500 -0.040 0.000 2.073 128 R HA -0.177 4.164 4.340 0.002 0.000 0.234 128 R C 2.403 178.646 176.300 -0.095 0.000 1.134 128 R CA 1.822 57.891 56.100 -0.051 0.000 0.952 128 R CB -0.350 29.929 30.300 -0.036 0.000 0.850 128 R HN 0.625 nan 8.270 nan 0.000 0.433 129 Q N -0.477 119.247 119.800 -0.127 0.000 2.167 129 Q HA -0.043 4.298 4.340 0.002 0.000 0.202 129 Q C 1.956 177.888 176.000 -0.113 0.000 0.970 129 Q CA 1.299 57.034 55.803 -0.112 0.000 0.855 129 Q CB -0.186 28.476 28.738 -0.125 0.000 0.911 129 Q HN 0.375 nan 8.270 nan 0.000 0.438 130 A N 1.206 123.843 122.820 -0.306 0.000 1.897 130 A HA -0.210 4.112 4.320 0.002 0.000 0.215 130 A C 2.158 179.436 177.584 -0.509 0.000 1.181 130 A CA 1.450 53.247 52.037 -0.399 0.000 0.620 130 A CB -0.451 18.134 19.000 -0.691 0.000 0.821 130 A HN 0.325 nan 8.150 nan 0.000 0.443 131 Q N 0.422 119.950 119.800 -0.453 0.000 2.084 131 Q HA -0.176 4.165 4.340 0.002 0.000 0.202 131 Q C 1.361 177.295 176.000 -0.109 0.000 0.978 131 Q CA 2.116 57.797 55.803 -0.203 0.000 0.844 131 Q CB -0.333 28.389 28.738 -0.026 0.000 0.898 131 Q HN 0.608 nan 8.270 nan 0.000 0.426 132 D N -0.451 119.885 120.400 -0.106 0.000 2.117 132 D HA -0.142 4.499 4.640 0.002 0.000 0.197 132 D C 1.812 178.030 176.300 -0.137 0.000 0.987 132 D CA 0.955 54.902 54.000 -0.088 0.000 0.829 132 D CB -0.152 40.605 40.800 -0.072 0.000 0.961 132 D HN 0.271 nan 8.370 nan 0.000 0.460 133 L N 1.097 122.223 121.223 -0.162 0.000 2.017 133 L HA -0.077 4.264 4.340 0.002 0.000 0.208 133 L C 2.179 178.813 176.870 -0.393 0.000 1.073 133 L CA 1.827 56.474 54.840 -0.322 0.000 0.745 133 L CB -0.766 41.138 42.059 -0.258 0.000 0.894 133 L HN -0.048 nan 8.230 nan 0.000 0.432 134 A N -0.378 122.353 122.820 -0.148 0.000 1.908 134 A HA -0.275 4.046 4.320 0.002 0.000 0.218 134 A C 2.552 180.152 177.584 0.026 0.000 1.181 134 A CA 1.925 53.981 52.037 0.032 0.000 0.627 134 A CB -0.720 18.360 19.000 0.133 0.000 0.818 134 A HN 0.516 nan 8.150 nan 0.000 0.445 135 R N 0.242 120.731 120.500 -0.019 0.000 2.105 135 R HA -0.158 4.184 4.340 0.002 0.000 0.239 135 R C 2.473 178.765 176.300 -0.013 0.000 1.135 135 R CA 2.016 58.117 56.100 0.002 0.000 0.967 135 R CB -0.287 30.006 30.300 -0.012 0.000 0.861 135 R HN 0.688 nan 8.270 nan 0.000 0.442 136 S N -0.796 114.844 115.700 -0.100 0.000 2.423 136 S HA -0.125 4.346 4.470 0.002 0.000 0.231 136 S C 1.579 176.195 174.600 0.028 0.000 1.014 136 S CA 0.682 58.825 58.200 -0.094 0.000 0.965 136 S CB -0.313 62.761 63.200 -0.211 0.000 0.785 136 S HN 0.375 nan 8.310 nan 0.000 0.495 137 Y N 1.932 122.251 120.300 0.033 0.000 2.475 137 Y HA 0.364 4.915 4.550 0.002 0.000 0.289 137 Y C 2.139 178.067 175.900 0.046 0.000 1.121 137 Y CA -0.613 57.511 58.100 0.041 0.000 1.257 137 Y CB -0.867 37.623 38.460 0.050 0.000 1.026 137 Y HN 0.448 nan 8.280 nan 0.000 0.555 138 G N 1.098 110.014 108.800 0.193 0.000 2.149 138 G HA2 -0.250 3.712 3.960 0.002 0.000 0.235 138 G HA3 -0.250 3.712 3.960 0.002 0.000 0.235 138 G C 0.124 175.109 174.900 0.141 0.000 1.018 138 G CA 0.355 45.535 45.100 0.134 0.000 0.728 138 G HN 0.464 nan 8.290 nan 0.000 0.508 139 I N -3.126 117.551 120.570 0.177 0.000 2.957 139 I HA 0.854 5.025 4.170 0.002 0.000 0.310 139 I C -2.506 173.712 176.117 0.168 0.000 1.063 139 I CA -3.348 58.052 61.300 0.167 0.000 1.033 139 I CB 1.818 39.932 38.000 0.189 0.000 1.230 139 I HN -0.130 nan 8.210 nan 0.000 0.447 140 P HA 0.183 nan 4.420 nan 0.000 0.274 140 P C -1.720 175.713 177.300 0.221 0.000 1.231 140 P CA 0.181 63.369 63.100 0.147 0.000 0.790 140 P CB 0.239 31.993 31.700 0.090 0.000 0.951 141 Y N 2.619 122.963 120.300 0.073 0.000 2.376 141 Y HA 0.655 5.206 4.550 0.002 0.000 0.340 141 Y C -1.196 174.728 175.900 0.041 0.000 0.965 141 Y CA -1.024 57.127 58.100 0.085 0.000 1.078 141 Y CB 0.937 39.462 38.460 0.110 0.000 1.193 141 Y HN 0.213 nan 8.280 nan 0.000 0.452 142 I N 5.879 126.104 120.570 -0.576 0.000 2.534 142 I HA 0.286 4.458 4.170 0.002 0.000 0.288 142 I C -0.944 174.753 176.117 -0.699 0.000 1.077 142 I CA -0.820 60.148 61.300 -0.552 0.000 1.051 142 I CB 2.209 40.051 38.000 -0.264 0.000 1.234 142 I HN 0.552 nan 8.210 nan 0.000 0.425 143 E N 4.524 124.361 120.200 -0.605 0.000 2.249 143 E HA 0.463 4.815 4.350 0.002 0.000 0.280 143 E C -0.510 175.924 176.600 -0.276 0.000 1.016 143 E CA -0.353 55.788 56.400 -0.430 0.000 0.830 143 E CB 1.979 31.503 29.700 -0.294 0.000 1.081 143 E HN 0.659 nan 8.360 nan 0.000 0.395 144 T N -1.014 113.394 114.554 -0.243 0.000 2.887 144 T HA 0.564 4.916 4.350 0.002 0.000 0.292 144 T C -0.443 174.161 174.700 -0.160 0.000 1.087 144 T CA -0.949 61.039 62.100 -0.185 0.000 1.009 144 T CB 1.858 70.622 68.868 -0.173 0.000 1.203 144 T HN 0.226 nan 8.240 nan 0.000 0.518 145 S N -0.627 114.988 115.700 -0.142 0.000 2.750 145 S HA 0.580 5.052 4.470 0.002 0.000 0.276 145 S C 0.912 175.419 174.600 -0.154 0.000 1.165 145 S CA -0.152 57.956 58.200 -0.154 0.000 1.047 145 S CB 0.651 63.752 63.200 -0.166 0.000 1.056 145 S HN 1.169 nan 8.310 nan 0.000 0.481 146 A N 4.653 127.396 122.820 -0.127 0.000 2.067 146 A HA 0.035 4.357 4.320 0.002 0.000 0.219 146 A C 1.936 179.390 177.584 -0.218 0.000 1.158 146 A CA 1.374 53.375 52.037 -0.060 0.000 0.661 146 A CB -0.299 18.764 19.000 0.105 0.000 0.801 146 A HN 0.789 nan 8.150 nan 0.000 0.452 147 K N -0.318 119.727 120.400 -0.592 0.000 2.044 147 K HA -0.103 4.218 4.320 0.002 0.000 0.204 147 K C 1.883 178.222 176.600 -0.437 0.000 1.049 147 K CA 1.765 57.437 56.287 -1.025 0.000 0.945 147 K CB -0.142 31.690 32.500 -1.113 0.000 0.724 147 K HN 0.553 nan 8.250 nan 0.000 0.440 148 T N -2.547 111.835 114.554 -0.286 0.000 3.086 148 T HA 0.156 4.507 4.350 0.002 0.000 0.250 148 T C 0.852 175.478 174.700 -0.124 0.000 1.074 148 T CA 0.131 62.128 62.100 -0.171 0.000 0.988 148 T CB 0.180 68.962 68.868 -0.143 0.000 0.988 148 T HN 0.418 nan 8.240 nan 0.000 0.530 149 R N 0.142 120.566 120.500 -0.127 0.000 3.922 149 R HA -0.191 4.151 4.340 0.002 0.000 0.447 149 R C 0.144 176.386 176.300 -0.098 0.000 1.035 149 R CA 0.904 56.948 56.100 -0.095 0.000 1.289 149 R CB -1.905 28.350 30.300 -0.075 0.000 1.906 149 R HN 0.740 nan 8.270 nan 0.000 0.540 150 Q N 0.096 119.832 119.800 -0.107 0.000 2.286 150 Q HA 0.161 4.502 4.340 0.002 0.000 0.290 150 Q C 1.156 177.088 176.000 -0.114 0.000 1.049 150 Q CA 1.517 57.257 55.803 -0.105 0.000 0.923 150 Q CB 0.331 29.005 28.738 -0.106 0.000 1.183 150 Q HN 0.448 nan 8.270 nan 0.000 0.383 151 G N 2.580 111.311 108.800 -0.114 0.000 2.196 151 G HA2 -0.331 3.630 3.960 0.002 0.000 0.268 151 G HA3 -0.331 3.630 3.960 0.002 0.000 0.268 151 G C 0.664 175.492 174.900 -0.120 0.000 0.975 151 G CA 0.475 45.499 45.100 -0.128 0.000 0.648 151 G HN 0.565 nan 8.290 nan 0.000 0.538 152 V N 0.262 120.119 119.914 -0.094 0.000 2.233 152 V HA -0.193 3.929 4.120 0.002 0.000 0.247 152 V C 2.565 178.657 176.094 -0.003 0.000 1.050 152 V CA 2.916 65.202 62.300 -0.023 0.000 1.010 152 V CB -0.565 31.245 31.823 -0.021 0.000 0.637 152 V HN 0.609 nan 8.190 nan 0.000 0.444 153 E N -0.502 119.590 120.200 -0.180 0.000 2.110 153 E HA -0.246 4.106 4.350 0.002 0.000 0.193 153 E C 2.064 178.374 176.600 -0.483 0.000 0.988 153 E CA 1.189 57.299 56.400 -0.484 0.000 0.804 153 E CB -0.203 29.093 29.700 -0.674 0.000 0.745 153 E HN 0.543 nan 8.360 nan 0.000 0.458 154 D N 0.386 120.631 120.400 -0.259 0.000 2.104 154 D HA -0.169 4.473 4.640 0.002 0.000 0.194 154 D C 1.918 178.166 176.300 -0.087 0.000 0.994 154 D CA 1.447 55.361 54.000 -0.144 0.000 0.830 154 D CB -0.063 40.667 40.800 -0.116 0.000 0.959 154 D HN 0.146 nan 8.370 nan 0.000 0.452 155 A N -0.223 122.526 122.820 -0.119 0.000 1.865 155 A HA -0.172 4.150 4.320 0.002 0.000 0.217 155 A C 2.299 179.777 177.584 -0.177 0.000 1.191 155 A CA 1.308 53.235 52.037 -0.183 0.000 0.623 155 A CB -1.184 17.635 19.000 -0.301 0.000 0.826 155 A HN 0.268 nan 8.150 nan 0.000 0.444 156 F N -1.715 118.200 119.950 -0.058 0.000 2.146 156 F HA -0.127 4.401 4.527 0.002 0.000 0.298 156 F C 2.313 178.205 175.800 0.153 0.000 1.096 156 F CA 1.306 59.322 58.000 0.025 0.000 1.275 156 F CB -0.559 38.458 39.000 0.028 0.000 1.008 156 F HN 0.243 nan 8.300 nan 0.000 0.480 157 Y N 0.152 120.509 120.300 0.096 0.000 2.200 157 Y HA -0.162 4.390 4.550 0.003 0.000 0.290 157 Y C 2.701 178.580 175.900 -0.036 0.000 1.137 157 Y CA 1.126 59.230 58.100 0.008 0.000 1.163 157 Y CB -1.762 36.702 38.460 0.006 0.000 0.988 157 Y HN -0.007 nan 8.280 nan 0.000 0.518 158 T N 0.765 115.402 114.554 0.137 0.000 2.788 158 T HA -0.174 4.177 4.350 0.002 0.000 0.268 158 T C 2.071 176.781 174.700 0.017 0.000 1.044 158 T CA 1.289 63.420 62.100 0.052 0.000 1.139 158 T CB -0.630 68.251 68.868 0.021 0.000 0.867 158 T HN 0.153 nan 8.240 nan 0.000 0.454 159 L N 1.237 122.461 121.223 0.002 0.000 2.046 159 L HA -0.011 4.331 4.340 0.002 0.000 0.208 159 L C 2.409 179.238 176.870 -0.067 0.000 1.077 159 L CA 1.415 56.242 54.840 -0.023 0.000 0.747 159 L CB -0.709 41.323 42.059 -0.046 0.000 0.896 159 L HN 0.070 nan 8.230 nan 0.000 0.432 160 V N -0.122 119.720 119.914 -0.121 0.000 2.295 160 V HA -0.300 3.822 4.120 0.002 0.000 0.246 160 V C 2.702 178.634 176.094 -0.271 0.000 1.049 160 V CA 2.122 64.206 62.300 -0.361 0.000 1.024 160 V CB -0.666 30.863 31.823 -0.490 0.000 0.648 160 V HN 0.452 nan 8.190 nan 0.000 0.447 161 R N -0.381 120.041 120.500 -0.131 0.000 2.120 161 R HA -0.131 4.210 4.340 0.002 0.000 0.234 161 R C 2.322 178.615 176.300 -0.010 0.000 1.123 161 R CA 1.156 57.220 56.100 -0.059 0.000 0.975 161 R CB -0.241 30.048 30.300 -0.018 0.000 0.866 161 R HN 0.509 nan 8.270 nan 0.000 0.446 162 E N 0.687 120.887 120.200 0.002 0.000 2.106 162 E HA -0.138 4.213 4.350 0.002 0.000 0.192 162 E C 2.014 178.661 176.600 0.079 0.000 0.984 162 E CA 1.001 57.431 56.400 0.049 0.000 0.806 162 E CB -0.034 29.701 29.700 0.058 0.000 0.750 162 E HN 0.395 nan 8.360 nan 0.000 0.458 163 I N 0.586 121.179 120.570 0.037 0.000 2.315 163 I HA -0.228 3.944 4.170 0.002 0.000 0.248 163 I C 2.461 178.662 176.117 0.140 0.000 1.117 163 I CA 0.852 62.203 61.300 0.084 0.000 1.404 163 I CB -0.163 37.878 38.000 0.067 0.000 1.071 163 I HN -0.026 nan 8.210 nan 0.000 0.419 164 R N 0.461 121.018 120.500 0.095 0.000 2.120 164 R HA -0.156 4.185 4.340 0.002 0.000 0.234 164 R C 1.960 178.324 176.300 0.106 0.000 1.123 164 R CA 1.110 57.282 56.100 0.119 0.000 0.975 164 R CB -0.169 30.174 30.300 0.071 0.000 0.866 164 R HN 0.510 nan 8.270 nan 0.000 0.446 165 Q N -0.848 119.011 119.800 0.098 0.000 2.392 165 Q HA 0.015 4.356 4.340 0.002 0.000 0.203 165 Q C 0.596 176.656 176.000 0.100 0.000 0.917 165 Q CA -0.031 55.822 55.803 0.083 0.000 0.939 165 Q CB 0.275 29.050 28.738 0.062 0.000 1.063 165 Q HN 0.356 nan 8.270 nan 0.000 0.516 166 H N 0.000 119.101 119.070 0.052 0.000 2.539 166 H HA 0.000 4.558 4.556 0.003 0.000 0.296 166 H CA 0.000 56.080 56.048 0.053 0.000 1.023 166 H CB 0.000 29.801 29.762 0.065 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496