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 2zsn_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.061 176.094 -0.055 0.000 1.182 1 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 1 V CB 0.000 31.829 31.823 0.010 0.000 1.184 2 L N 3.836 124.984 121.223 -0.124 0.000 2.439 2 L HA 0.535 4.820 4.340 -0.092 0.000 0.269 2 L C 1.126 177.899 176.870 -0.162 0.000 1.179 2 L CA 0.886 55.510 54.840 -0.360 0.000 0.828 2 L CB 1.405 42.773 42.059 -1.152 0.000 1.106 2 L HN 0.939 nan 8.230 nan 0.000 0.467 3 S N 1.157 116.771 115.700 -0.142 0.000 2.624 3 S HA 0.173 4.588 4.470 -0.092 0.000 0.263 3 S C 0.931 175.579 174.600 0.081 0.000 1.287 3 S CA -0.609 57.586 58.200 -0.008 0.000 0.990 3 S CB 0.759 63.946 63.200 -0.021 0.000 0.950 3 S HN 0.595 nan 8.310 nan 0.000 0.561 4 E N 1.518 121.813 120.200 0.158 0.000 2.085 4 E HA -0.091 4.204 4.350 -0.092 0.000 0.194 4 E C 2.167 178.861 176.600 0.156 0.000 0.994 4 E CA 1.546 58.076 56.400 0.218 0.000 0.801 4 E CB -1.127 28.657 29.700 0.139 0.000 0.743 4 E HN 0.902 nan 8.360 nan 0.000 0.453 5 G N 1.131 109.975 108.800 0.073 0.000 2.422 5 G HA2 -0.280 3.626 3.960 -0.092 0.000 0.218 5 G HA3 -0.280 3.626 3.960 -0.092 0.000 0.218 5 G C 1.479 176.392 174.900 0.022 0.000 1.146 5 G CA 0.792 45.917 45.100 0.042 0.000 0.769 5 G HN 0.295 nan 8.290 nan 0.000 0.547 6 E N -0.340 119.834 120.200 -0.044 0.000 2.077 6 E HA -0.135 4.160 4.350 -0.092 0.000 0.193 6 E C 2.211 178.755 176.600 -0.095 0.000 0.989 6 E CA 0.859 57.178 56.400 -0.135 0.000 0.800 6 E CB -0.221 29.310 29.700 -0.282 0.000 0.746 6 E HN 0.723 nan 8.360 nan 0.000 0.452 7 W N 1.410 122.725 121.300 0.025 0.000 2.342 7 W HA -0.194 4.408 4.660 -0.097 0.000 0.297 7 W C 2.569 179.121 176.519 0.054 0.000 1.213 7 W CA 0.821 58.185 57.345 0.032 0.000 1.251 7 W CB -0.097 29.375 29.460 0.021 0.000 1.136 7 W HN 0.169 nan 8.180 nan 0.000 0.526 8 Q N 0.561 120.523 119.800 0.269 0.000 2.124 8 Q HA -0.213 4.072 4.340 -0.092 0.000 0.202 8 Q C 2.090 178.205 176.000 0.191 0.000 0.977 8 Q CA 1.570 57.491 55.803 0.196 0.000 0.850 8 Q CB -0.385 28.427 28.738 0.123 0.000 0.901 8 Q HN 0.375 nan 8.270 nan 0.000 0.429 9 L N -0.567 120.743 121.223 0.144 0.000 2.046 9 L HA -0.185 4.100 4.340 -0.092 0.000 0.208 9 L C 2.355 179.366 176.870 0.235 0.000 1.077 9 L CA 0.740 55.671 54.840 0.152 0.000 0.747 9 L CB -0.390 41.712 42.059 0.072 0.000 0.896 9 L HN 0.143 nan 8.230 nan 0.000 0.432 10 V N 0.174 120.221 119.914 0.221 0.000 2.295 10 V HA -0.293 3.772 4.120 -0.092 0.000 0.246 10 V C 2.272 178.559 176.094 0.321 0.000 1.049 10 V CA 1.746 64.210 62.300 0.273 0.000 1.024 10 V CB -0.346 31.625 31.823 0.246 0.000 0.648 10 V HN 0.366 nan 8.190 nan 0.000 0.447 11 L N -0.996 120.412 121.223 0.309 0.000 2.313 11 L HA -0.075 4.210 4.340 -0.092 0.000 0.214 11 L C 2.440 179.459 176.870 0.248 0.000 1.119 11 L CA 1.056 56.064 54.840 0.279 0.000 0.809 11 L CB -0.658 41.531 42.059 0.217 0.000 0.933 11 L HN 0.442 nan 8.230 nan 0.000 0.449 12 H N -0.429 118.733 119.070 0.153 0.000 2.357 12 H HA -0.146 4.354 4.556 -0.092 0.000 0.301 12 H C 2.154 177.518 175.328 0.061 0.000 1.082 12 H CA 1.798 57.904 56.048 0.096 0.000 1.342 12 H CB 0.128 29.942 29.762 0.087 0.000 1.389 12 H HN 0.023 nan 8.280 nan 0.000 0.511 13 V N 0.241 120.232 119.914 0.128 0.000 2.453 13 V HA -0.171 3.894 4.120 -0.092 0.000 0.247 13 V C 2.088 178.096 176.094 -0.143 0.000 1.048 13 V CA 1.642 63.928 62.300 -0.024 0.000 1.049 13 V CB -0.528 31.398 31.823 0.172 0.000 0.672 13 V HN 0.693 nan 8.190 nan 0.000 0.457 14 W N 0.456 121.684 121.300 -0.120 0.000 2.374 14 W HA -0.179 4.429 4.660 -0.087 0.000 0.288 14 W C 2.272 178.668 176.519 -0.206 0.000 1.218 14 W CA 1.617 58.870 57.345 -0.154 0.000 1.245 14 W CB -0.247 29.174 29.460 -0.065 0.000 1.126 14 W HN 0.414 nan 8.180 nan 0.000 0.545 15 A N 0.710 123.462 122.820 -0.114 0.000 1.972 15 A HA -0.212 4.053 4.320 -0.092 0.000 0.219 15 A C 1.948 179.328 177.584 -0.338 0.000 1.169 15 A CA 1.502 53.426 52.037 -0.190 0.000 0.635 15 A CB -0.543 18.371 19.000 -0.144 0.000 0.810 15 A HN 0.088 nan 8.150 nan 0.000 0.446 16 K N -0.265 119.848 120.400 -0.478 0.000 2.155 16 K HA 0.007 4.272 4.320 -0.092 0.000 0.203 16 K C 1.912 178.149 176.600 -0.605 0.000 1.052 16 K CA 1.090 57.037 56.287 -0.566 0.000 0.948 16 K CB -0.821 31.133 32.500 -0.910 0.000 0.728 16 K HN 0.365 nan 8.250 nan 0.000 0.448 17 V N 2.054 121.454 119.914 -0.857 0.000 2.343 17 V HA -0.195 3.871 4.120 -0.092 0.000 0.247 17 V C 1.890 177.500 176.094 -0.806 0.000 1.051 17 V CA 1.645 63.239 62.300 -1.178 0.000 1.036 17 V CB -0.450 30.317 31.823 -1.760 0.000 0.654 17 V HN 0.371 nan 8.190 nan 0.000 0.451 18 E N 0.197 120.023 120.200 -0.624 0.000 2.472 18 E HA -0.070 4.225 4.350 -0.092 0.000 0.200 18 E C 2.058 178.538 176.600 -0.200 0.000 1.046 18 E CA 0.780 56.971 56.400 -0.349 0.000 0.871 18 E CB -0.168 29.394 29.700 -0.230 0.000 0.806 18 E HN 0.622 nan 8.360 nan 0.000 0.533 19 A N 1.311 124.019 122.820 -0.187 0.000 2.119 19 A HA -0.090 4.175 4.320 -0.092 0.000 0.216 19 A C 0.922 178.483 177.584 -0.038 0.000 1.152 19 A CA 0.760 52.744 52.037 -0.089 0.000 0.708 19 A CB 0.381 19.342 19.000 -0.065 0.000 0.805 19 A HN 0.078 nan 8.150 nan 0.000 0.460 20 D N -1.318 119.067 120.400 -0.024 0.000 3.118 20 D HA 0.228 4.814 4.640 -0.092 0.000 0.259 20 D C 0.628 176.983 176.300 0.092 0.000 1.292 20 D CA -0.201 53.832 54.000 0.055 0.000 0.784 20 D CB 0.120 40.986 40.800 0.112 0.000 1.413 20 D HN -0.127 nan 8.370 nan 0.000 0.583 21 V N 1.209 121.099 119.914 -0.039 0.000 2.343 21 V HA -0.157 3.908 4.120 -0.092 0.000 0.247 21 V C 2.578 178.675 176.094 0.006 0.000 1.051 21 V CA 2.265 64.515 62.300 -0.083 0.000 1.036 21 V CB -0.575 31.203 31.823 -0.075 0.000 0.654 21 V HN 0.538 nan 8.190 nan 0.000 0.451 22 A N 0.360 123.187 122.820 0.011 0.000 1.930 22 A HA -0.021 4.244 4.320 -0.092 0.000 0.217 22 A C 2.386 179.970 177.584 -0.001 0.000 1.175 22 A CA 1.725 53.765 52.037 0.006 0.000 0.627 22 A CB -1.041 17.961 19.000 0.003 0.000 0.815 22 A HN 0.523 nan 8.150 nan 0.000 0.443 23 G N -1.196 107.606 108.800 0.004 0.000 2.402 23 G HA2 -0.187 3.719 3.960 -0.092 0.000 0.216 23 G HA3 -0.187 3.719 3.960 -0.092 0.000 0.216 23 G C 1.363 176.210 174.900 -0.088 0.000 1.162 23 G CA 1.206 46.272 45.100 -0.057 0.000 0.777 23 G HN 0.673 nan 8.290 nan 0.000 0.539 24 H N 0.152 119.155 119.070 -0.112 0.000 2.353 24 H HA 0.027 4.527 4.556 -0.092 0.000 0.300 24 H C 2.827 178.090 175.328 -0.108 0.000 1.090 24 H CA 1.432 57.406 56.048 -0.125 0.000 1.327 24 H CB -0.277 29.382 29.762 -0.172 0.000 1.383 24 H HN 0.353 nan 8.280 nan 0.000 0.508 25 G N -0.036 108.787 108.800 0.037 0.000 2.408 25 G HA2 -0.250 3.655 3.960 -0.092 0.000 0.217 25 G HA3 -0.250 3.655 3.960 -0.092 0.000 0.217 25 G C 1.455 176.307 174.900 -0.080 0.000 1.150 25 G CA 0.569 45.658 45.100 -0.019 0.000 0.776 25 G HN 0.399 nan 8.290 nan 0.000 0.542 26 Q N 0.110 119.859 119.800 -0.084 0.000 2.050 26 Q HA -0.106 4.179 4.340 -0.092 0.000 0.202 26 Q C 2.228 178.144 176.000 -0.140 0.000 0.980 26 Q CA 1.486 57.215 55.803 -0.123 0.000 0.840 26 Q CB -0.091 28.589 28.738 -0.097 0.000 0.898 26 Q HN 0.317 nan 8.270 nan 0.000 0.424 27 D N 0.386 120.715 120.400 -0.118 0.000 2.144 27 D HA -0.107 4.478 4.640 -0.092 0.000 0.200 27 D C 1.807 178.039 176.300 -0.112 0.000 0.978 27 D CA 0.939 54.870 54.000 -0.114 0.000 0.833 27 D CB -0.081 40.647 40.800 -0.121 0.000 0.961 27 D HN 0.237 nan 8.370 nan 0.000 0.470 28 I N 0.304 120.816 120.570 -0.097 0.000 2.233 28 I HA -0.191 3.925 4.170 -0.092 0.000 0.243 28 I C 2.318 178.315 176.117 -0.200 0.000 1.093 28 I CA 0.608 61.856 61.300 -0.086 0.000 1.380 28 I CB -0.050 37.934 38.000 -0.027 0.000 1.067 28 I HN -0.037 nan 8.210 nan 0.000 0.413 29 L N 0.286 121.322 121.223 -0.313 0.000 2.093 29 L HA -0.193 4.092 4.340 -0.092 0.000 0.208 29 L C 2.492 178.855 176.870 -0.846 0.000 1.085 29 L CA 1.340 55.776 54.840 -0.673 0.000 0.755 29 L CB -0.410 41.221 42.059 -0.714 0.000 0.904 29 L HN 0.219 nan 8.230 nan 0.000 0.435 30 I N -0.351 119.961 120.570 -0.430 0.000 2.179 30 I HA -0.315 3.800 4.170 -0.092 0.000 0.242 30 I C 2.833 178.844 176.117 -0.177 0.000 1.088 30 I CA 1.244 62.403 61.300 -0.235 0.000 1.357 30 I CB -0.334 37.585 38.000 -0.136 0.000 1.051 30 I HN 0.244 nan 8.210 nan 0.000 0.409 31 R N 1.041 121.438 120.500 -0.172 0.000 2.081 31 R HA -0.222 4.063 4.340 -0.092 0.000 0.235 31 R C 2.368 178.601 176.300 -0.111 0.000 1.131 31 R CA 1.523 57.541 56.100 -0.138 0.000 0.960 31 R CB -0.311 29.915 30.300 -0.123 0.000 0.856 31 R HN 0.222 nan 8.270 nan 0.000 0.436 32 L N 0.139 121.279 121.223 -0.138 0.000 2.012 32 L HA -0.142 4.143 4.340 -0.092 0.000 0.210 32 L C 1.786 178.706 176.870 0.083 0.000 1.073 32 L CA 1.804 56.628 54.840 -0.027 0.000 0.748 32 L CB -0.544 41.440 42.059 -0.125 0.000 0.891 32 L HN 0.129 nan 8.230 nan 0.000 0.431 33 F N 0.098 120.039 119.950 -0.015 0.000 2.206 33 F HA -0.071 4.400 4.527 -0.094 0.000 0.298 33 F C 2.374 178.131 175.800 -0.072 0.000 1.090 33 F CA 0.970 58.951 58.000 -0.031 0.000 1.323 33 F CB -1.003 37.956 39.000 -0.068 0.000 1.028 33 F HN 0.124 nan 8.300 nan 0.000 0.492 34 K N -0.266 120.183 120.400 0.082 0.000 2.062 34 K HA -0.066 4.199 4.320 -0.092 0.000 0.205 34 K C 2.152 178.675 176.600 -0.128 0.000 1.051 34 K CA 1.554 57.824 56.287 -0.028 0.000 0.941 34 K CB -0.338 32.127 32.500 -0.058 0.000 0.719 34 K HN 0.050 nan 8.250 nan 0.000 0.440 35 S N -0.195 115.383 115.700 -0.204 0.000 2.436 35 S HA -0.024 4.392 4.470 -0.092 0.000 0.228 35 S C 0.301 174.415 174.600 -0.811 0.000 1.014 35 S CA 0.617 58.527 58.200 -0.484 0.000 0.950 35 S CB 0.017 62.904 63.200 -0.521 0.000 0.784 35 S HN 0.305 nan 8.310 nan 0.000 0.504 36 H N -0.381 118.568 119.070 -0.203 0.000 2.651 36 H HA 0.235 4.741 4.556 -0.083 0.000 0.252 36 H C -2.524 172.734 175.328 -0.117 0.000 1.365 36 H CA -1.500 54.369 56.048 -0.299 0.000 1.539 36 H CB 1.096 30.492 29.762 -0.609 0.000 1.621 36 H HN 0.104 nan 8.280 nan 0.000 0.526 37 P HA -0.167 nan 4.420 nan 0.000 0.222 37 P C 1.754 179.073 177.300 0.033 0.000 1.147 37 P CA 0.922 64.034 63.100 0.019 0.000 0.790 37 P CB 0.427 32.119 31.700 -0.013 0.000 0.780 38 E N 0.075 120.291 120.200 0.026 0.000 2.267 38 E HA -0.197 4.098 4.350 -0.092 0.000 0.197 38 E C 1.399 178.031 176.600 0.054 0.000 0.998 38 E CA 2.071 58.505 56.400 0.057 0.000 0.830 38 E CB -1.648 28.108 29.700 0.093 0.000 0.751 38 E HN 0.330 nan 8.360 nan 0.000 0.491 39 T N -0.357 114.203 114.554 0.011 0.000 2.857 39 T HA -0.100 4.195 4.350 -0.092 0.000 0.266 39 T C 2.011 176.932 174.700 0.368 0.000 1.048 39 T CA 0.963 63.169 62.100 0.177 0.000 1.139 39 T CB -0.418 68.620 68.868 0.283 0.000 0.874 39 T HN 0.149 nan 8.240 nan 0.000 0.455 40 L N 1.733 123.041 121.223 0.141 0.000 2.131 40 L HA 0.113 4.398 4.340 -0.092 0.000 0.210 40 L C 2.452 179.343 176.870 0.035 0.000 1.092 40 L CA 1.919 56.619 54.840 -0.234 0.000 0.759 40 L CB -0.908 40.843 42.059 -0.513 0.000 0.903 40 L HN 0.303 nan 8.230 nan 0.000 0.435 41 E N -0.519 119.730 120.200 0.081 0.000 2.265 41 E HA -0.189 4.106 4.350 -0.092 0.000 0.196 41 E C 1.781 178.450 176.600 0.115 0.000 0.996 41 E CA 0.901 57.355 56.400 0.089 0.000 0.832 41 E CB -0.034 29.720 29.700 0.090 0.000 0.756 41 E HN 0.293 nan 8.360 nan 0.000 0.491 42 K N -0.321 120.174 120.400 0.158 0.000 2.439 42 K HA -0.019 4.246 4.320 -0.092 0.000 0.197 42 K C -0.336 176.189 176.600 -0.125 0.000 1.041 42 K CA 0.348 56.654 56.287 0.030 0.000 0.970 42 K CB 0.016 32.538 32.500 0.036 0.000 0.773 42 K HN 0.148 nan 8.250 nan 0.000 0.479 43 F N 1.425 121.389 119.950 0.024 0.000 2.308 43 F HA 0.142 4.615 4.527 -0.091 0.000 0.370 43 F C 1.013 176.745 175.800 -0.114 0.000 1.100 43 F CA -0.756 57.210 58.000 -0.057 0.000 1.108 43 F CB 1.197 40.226 39.000 0.049 0.000 1.293 43 F HN -0.164 nan 8.300 nan 0.000 0.478 44 D N 1.240 121.649 120.400 0.015 0.000 2.158 44 D HA -0.187 4.398 4.640 -0.092 0.000 0.197 44 D C 2.279 178.551 176.300 -0.046 0.000 0.995 44 D CA 1.194 55.188 54.000 -0.010 0.000 0.846 44 D CB -0.036 40.745 40.800 -0.031 0.000 0.941 44 D HN 0.471 nan 8.370 nan 0.000 0.456 45 R N -0.904 119.480 120.500 -0.194 0.000 2.127 45 R HA -0.129 4.156 4.340 -0.092 0.000 0.238 45 R C 0.939 177.020 176.300 -0.364 0.000 1.134 45 R CA 1.131 56.964 56.100 -0.446 0.000 0.975 45 R CB 0.006 29.736 30.300 -0.951 0.000 0.865 45 R HN 0.163 nan 8.270 nan 0.000 0.447 46 F N -0.707 119.269 119.950 0.044 0.000 2.817 46 F HA 0.179 4.650 4.527 -0.094 0.000 0.333 46 F C 1.272 176.911 175.800 -0.270 0.000 1.085 46 F CA -0.318 57.576 58.000 -0.176 0.000 1.170 46 F CB 0.277 39.073 39.000 -0.340 0.000 1.066 46 F HN -0.061 nan 8.300 nan 0.000 0.564 47 K N 0.956 121.381 120.400 0.041 0.000 2.515 47 K HA -0.143 4.122 4.320 -0.092 0.000 0.196 47 K C 1.513 178.114 176.600 0.002 0.000 1.038 47 K CA 1.525 57.803 56.287 -0.014 0.000 0.967 47 K CB -0.781 31.731 32.500 0.020 0.000 0.780 47 K HN 0.429 nan 8.250 nan 0.000 0.483 48 H N 0.810 119.889 119.070 0.016 0.000 2.547 48 H HA 0.091 4.592 4.556 -0.091 0.000 0.272 48 H C 0.196 175.531 175.328 0.012 0.000 0.989 48 H CA -0.079 55.977 56.048 0.013 0.000 1.214 48 H CB -0.344 29.430 29.762 0.019 0.000 1.389 48 H HN 0.138 nan 8.280 nan 0.000 0.577 49 L N 2.253 123.212 121.223 -0.440 0.000 2.315 49 L HA 0.113 4.398 4.340 -0.092 0.000 0.283 49 L C 0.727 177.515 176.870 -0.137 0.000 1.089 49 L CA -0.226 54.433 54.840 -0.302 0.000 0.833 49 L CB 0.947 42.802 42.059 -0.340 0.000 1.170 49 L HN 0.005 nan 8.230 nan 0.000 0.442 50 K N 1.037 121.397 120.400 -0.066 0.000 2.373 50 K HA 0.185 4.450 4.320 -0.092 0.000 0.200 50 K C 0.480 177.061 176.600 -0.032 0.000 1.054 50 K CA 0.202 56.465 56.287 -0.039 0.000 1.065 50 K CB 0.896 33.389 32.500 -0.012 0.000 0.886 50 K HN 0.716 nan 8.250 nan 0.000 0.546 51 T N -3.089 111.445 114.554 -0.032 0.000 2.906 51 T HA 0.301 4.596 4.350 -0.092 0.000 0.295 51 T C 0.937 175.621 174.700 -0.027 0.000 1.075 51 T CA -0.749 61.336 62.100 -0.025 0.000 1.005 51 T CB 2.642 71.500 68.868 -0.016 0.000 1.136 51 T HN 0.008 nan 8.240 nan 0.000 0.498 52 E N 0.780 120.965 120.200 -0.025 0.000 2.110 52 E HA -0.098 4.197 4.350 -0.092 0.000 0.193 52 E C 2.217 178.799 176.600 -0.030 0.000 0.988 52 E CA 1.342 57.726 56.400 -0.027 0.000 0.804 52 E CB -0.493 29.189 29.700 -0.031 0.000 0.745 52 E HN 0.784 nan 8.360 nan 0.000 0.458 53 A N 0.991 123.797 122.820 -0.024 0.000 1.933 53 A HA -0.236 4.030 4.320 -0.092 0.000 0.218 53 A C 1.904 179.478 177.584 -0.017 0.000 1.175 53 A CA 1.710 53.735 52.037 -0.020 0.000 0.628 53 A CB -0.486 18.505 19.000 -0.014 0.000 0.814 53 A HN 0.343 nan 8.150 nan 0.000 0.444 54 E N -0.686 119.505 120.200 -0.016 0.000 2.106 54 E HA -0.155 4.140 4.350 -0.092 0.000 0.192 54 E C 2.077 178.658 176.600 -0.031 0.000 0.984 54 E CA 1.345 57.739 56.400 -0.011 0.000 0.806 54 E CB -0.265 29.429 29.700 -0.011 0.000 0.750 54 E HN 0.672 nan 8.360 nan 0.000 0.458 55 M N 0.558 120.129 119.600 -0.049 0.000 2.086 55 M HA -0.182 4.243 4.480 -0.092 0.000 0.261 55 M C 2.119 178.380 176.300 -0.065 0.000 1.067 55 M CA 1.509 56.769 55.300 -0.068 0.000 1.116 55 M CB -0.164 32.412 32.600 -0.040 0.000 1.348 55 M HN -0.080 nan 8.290 nan 0.000 0.407 56 K N 0.083 120.453 120.400 -0.050 0.000 2.211 56 K HA -0.027 4.238 4.320 -0.092 0.000 0.203 56 K C 1.805 178.386 176.600 -0.032 0.000 1.050 56 K CA 1.151 57.408 56.287 -0.049 0.000 0.945 56 K CB -0.091 32.383 32.500 -0.043 0.000 0.732 56 K HN 0.293 nan 8.250 nan 0.000 0.451 57 A N 0.721 123.531 122.820 -0.017 0.000 2.178 57 A HA 0.015 4.280 4.320 -0.092 0.000 0.211 57 A C 0.985 178.580 177.584 0.018 0.000 1.157 57 A CA 0.084 52.122 52.037 0.002 0.000 0.780 57 A CB 0.166 19.172 19.000 0.011 0.000 0.828 57 A HN 0.119 nan 8.150 nan 0.000 0.476 58 S N 0.090 115.797 115.700 0.013 0.000 2.422 58 S HA 0.215 4.630 4.470 -0.092 0.000 0.283 58 S C 0.924 175.551 174.600 0.046 0.000 1.163 58 S CA -0.176 58.054 58.200 0.050 0.000 1.054 58 S CB 0.763 63.990 63.200 0.044 0.000 0.967 58 S HN 0.438 nan 8.310 nan 0.000 0.499 59 E N 3.887 124.129 120.200 0.071 0.000 2.152 59 E HA -0.096 4.199 4.350 -0.092 0.000 0.192 59 E C 1.276 177.941 176.600 0.108 0.000 0.983 59 E CA 1.491 57.932 56.400 0.068 0.000 0.818 59 E CB -0.119 29.619 29.700 0.062 0.000 0.758 59 E HN 0.817 nan 8.360 nan 0.000 0.467 60 D N -0.924 119.577 120.400 0.170 0.000 2.144 60 D HA -0.138 4.447 4.640 -0.092 0.000 0.200 60 D C 1.754 178.255 176.300 0.335 0.000 0.978 60 D CA 0.665 54.824 54.000 0.264 0.000 0.833 60 D CB -0.094 40.901 40.800 0.325 0.000 0.961 60 D HN 0.234 nan 8.370 nan 0.000 0.470 61 L N 0.968 122.280 121.223 0.147 0.000 2.046 61 L HA -0.085 4.200 4.340 -0.092 0.000 0.208 61 L C 2.084 178.906 176.870 -0.081 0.000 1.077 61 L CA 1.813 56.480 54.840 -0.289 0.000 0.747 61 L CB -0.653 41.105 42.059 -0.502 0.000 0.896 61 L HN -0.068 nan 8.230 nan 0.000 0.432 62 K N -0.611 119.778 120.400 -0.019 0.000 2.057 62 K HA -0.210 4.055 4.320 -0.092 0.000 0.207 62 K C 2.152 178.782 176.600 0.050 0.000 1.049 62 K CA 1.529 57.814 56.287 -0.004 0.000 0.931 62 K CB -0.035 32.467 32.500 0.003 0.000 0.714 62 K HN 0.291 nan 8.250 nan 0.000 0.440 63 K N -0.747 119.718 120.400 0.108 0.000 2.057 63 K HA -0.198 4.067 4.320 -0.092 0.000 0.207 63 K C 2.189 178.898 176.600 0.182 0.000 1.049 63 K CA 1.688 58.057 56.287 0.136 0.000 0.931 63 K CB -0.257 32.342 32.500 0.164 0.000 0.714 63 K HN 0.256 nan 8.250 nan 0.000 0.440 64 H N -0.047 119.116 119.070 0.156 0.000 2.423 64 H HA -0.020 4.480 4.556 -0.093 0.000 0.297 64 H C 1.922 177.319 175.328 0.116 0.000 1.075 64 H CA 1.538 57.702 56.048 0.192 0.000 1.342 64 H CB -0.347 29.631 29.762 0.361 0.000 1.395 64 H HN 0.286 nan 8.280 nan 0.000 0.530 65 G N -0.450 108.367 108.800 0.029 0.000 2.418 65 G HA2 -0.222 3.683 3.960 -0.092 0.000 0.217 65 G HA3 -0.222 3.683 3.960 -0.092 0.000 0.217 65 G C 1.826 176.707 174.900 -0.032 0.000 1.158 65 G CA 1.103 46.178 45.100 -0.041 0.000 0.771 65 G HN 0.362 nan 8.290 nan 0.000 0.545 66 V N 0.896 120.807 119.914 -0.005 0.000 2.343 66 V HA -0.180 3.885 4.120 -0.092 0.000 0.247 66 V C 3.153 179.247 176.094 -0.001 0.000 1.051 66 V CA 2.332 64.636 62.300 0.007 0.000 1.036 66 V CB -0.919 30.919 31.823 0.025 0.000 0.654 66 V HN 0.384 nan 8.190 nan 0.000 0.451 67 T N 0.107 114.642 114.554 -0.032 0.000 2.684 67 T HA -0.200 4.095 4.350 -0.092 0.000 0.267 67 T C 1.939 176.601 174.700 -0.063 0.000 1.036 67 T CA 1.835 63.907 62.100 -0.047 0.000 1.148 67 T CB -0.295 68.519 68.868 -0.090 0.000 0.863 67 T HN 0.279 nan 8.240 nan 0.000 0.436 68 V N 1.429 121.260 119.914 -0.138 0.000 2.261 68 V HA -0.115 3.950 4.120 -0.092 0.000 0.246 68 V C 2.497 178.604 176.094 0.023 0.000 1.047 68 V CA 1.560 63.831 62.300 -0.048 0.000 1.015 68 V CB -0.632 31.169 31.823 -0.038 0.000 0.642 68 V HN 0.448 nan 8.190 nan 0.000 0.446 69 L N -0.527 120.730 121.223 0.057 0.000 2.217 69 L HA -0.120 4.165 4.340 -0.092 0.000 0.211 69 L C 2.576 179.568 176.870 0.204 0.000 1.107 69 L CA 1.522 56.469 54.840 0.177 0.000 0.783 69 L CB -0.929 41.219 42.059 0.148 0.000 0.919 69 L HN 0.380 nan 8.230 nan 0.000 0.442 70 T N 0.142 114.762 114.554 0.109 0.000 2.746 70 T HA -0.148 4.147 4.350 -0.092 0.000 0.267 70 T C 2.039 176.777 174.700 0.064 0.000 1.039 70 T CA 1.379 63.538 62.100 0.098 0.000 1.142 70 T CB -0.117 68.788 68.868 0.063 0.000 0.866 70 T HN 0.444 nan 8.240 nan 0.000 0.444 71 A N 1.129 123.973 122.820 0.041 0.000 1.898 71 A HA 0.035 4.300 4.320 -0.092 0.000 0.216 71 A C 2.220 179.778 177.584 -0.044 0.000 1.181 71 A CA 1.113 53.162 52.037 0.019 0.000 0.620 71 A CB -0.748 18.277 19.000 0.042 0.000 0.819 71 A HN 0.396 nan 8.150 nan 0.000 0.442 72 L N 0.185 121.354 121.223 -0.091 0.000 2.056 72 L HA 0.008 4.293 4.340 -0.092 0.000 0.207 72 L C 2.379 178.995 176.870 -0.424 0.000 1.078 72 L CA 2.212 56.877 54.840 -0.292 0.000 0.749 72 L CB -1.069 40.792 42.059 -0.330 0.000 0.901 72 L HN 0.301 nan 8.230 nan 0.000 0.433 73 G N -1.040 107.597 108.800 -0.271 0.000 2.418 73 G HA2 -0.269 3.636 3.960 -0.092 0.000 0.217 73 G HA3 -0.269 3.636 3.960 -0.092 0.000 0.217 73 G C 1.600 176.360 174.900 -0.234 0.000 1.158 73 G CA 0.803 45.677 45.100 -0.376 0.000 0.771 73 G HN 0.622 nan 8.290 nan 0.000 0.545 74 A N 0.540 123.302 122.820 -0.097 0.000 1.933 74 A HA 0.084 4.350 4.320 -0.092 0.000 0.218 74 A C 2.392 179.927 177.584 -0.080 0.000 1.175 74 A CA 1.199 53.201 52.037 -0.059 0.000 0.628 74 A CB -0.302 18.689 19.000 -0.013 0.000 0.814 74 A HN 0.386 nan 8.150 nan 0.000 0.444 75 I N -0.366 120.143 120.570 -0.101 0.000 2.202 75 I HA -0.248 3.867 4.170 -0.092 0.000 0.242 75 I C 2.342 178.414 176.117 -0.075 0.000 1.091 75 I CA 1.105 62.377 61.300 -0.047 0.000 1.368 75 I CB -0.305 37.662 38.000 -0.054 0.000 1.058 75 I HN 0.284 nan 8.210 nan 0.000 0.410 76 L N 0.379 121.468 121.223 -0.222 0.000 2.083 76 L HA -0.222 4.063 4.340 -0.092 0.000 0.209 76 L C 2.318 179.048 176.870 -0.233 0.000 1.083 76 L CA 1.497 56.217 54.840 -0.201 0.000 0.752 76 L CB -0.587 41.218 42.059 -0.424 0.000 0.899 76 L HN 0.173 nan 8.230 nan 0.000 0.433 77 K N -0.226 120.047 120.400 -0.212 0.000 2.442 77 K HA -0.086 4.180 4.320 -0.092 0.000 0.198 77 K C 1.647 178.125 176.600 -0.203 0.000 1.042 77 K CA 0.502 56.687 56.287 -0.169 0.000 0.958 77 K CB 0.110 32.555 32.500 -0.092 0.000 0.766 77 K HN 0.117 nan 8.250 nan 0.000 0.474 78 K N 0.840 121.120 120.400 -0.200 0.000 2.459 78 K HA 0.016 4.281 4.320 -0.092 0.000 0.193 78 K C -0.064 176.306 176.600 -0.383 0.000 1.030 78 K CA 0.327 56.501 56.287 -0.187 0.000 1.026 78 K CB 0.149 32.615 32.500 -0.057 0.000 0.809 78 K HN 0.071 nan 8.250 nan 0.000 0.504 79 K N 0.027 119.935 120.400 -0.821 0.000 3.148 79 K HA -0.254 4.011 4.320 -0.092 0.000 0.267 79 K C 0.711 176.660 176.600 -1.085 0.000 0.996 79 K CA 0.254 55.448 56.287 -1.822 0.000 0.737 79 K CB -1.922 29.663 32.500 -1.526 0.000 1.308 79 K HN 0.496 nan 8.250 nan 0.000 0.470 80 G N -0.408 108.002 108.800 -0.650 0.000 2.299 80 G HA2 -0.343 3.562 3.960 -0.092 0.000 0.237 80 G HA3 -0.343 3.562 3.960 -0.092 0.000 0.237 80 G C 0.032 174.391 174.900 -0.901 0.000 1.027 80 G CA 0.416 45.136 45.100 -0.632 0.000 0.619 80 G HN 0.612 nan 8.290 nan 0.000 0.513 81 H N 1.399 120.222 119.070 -0.411 0.000 2.768 81 H HA 0.411 4.914 4.556 -0.088 0.000 0.228 81 H C 1.389 176.637 175.328 -0.133 0.000 1.812 81 H CA 0.588 56.489 56.048 -0.244 0.000 1.273 81 H CB -0.608 29.053 29.762 -0.167 0.000 1.631 81 H HN 0.805 nan 8.280 nan 0.000 0.526 82 H N -1.097 117.981 119.070 0.012 0.000 2.486 82 H HA 0.120 4.620 4.556 -0.094 0.000 0.284 82 H C 1.272 176.612 175.328 0.020 0.000 1.103 82 H CA -0.063 55.991 56.048 0.010 0.000 1.089 82 H CB 0.580 30.346 29.762 0.006 0.000 1.603 82 H HN 0.353 nan 8.280 nan 0.000 0.557 83 E N 2.596 122.935 120.200 0.231 0.000 2.058 83 E HA -0.182 4.113 4.350 -0.092 0.000 0.194 83 E C 2.335 178.993 176.600 0.095 0.000 0.997 83 E CA 1.968 58.462 56.400 0.156 0.000 0.801 83 E CB -0.254 29.504 29.700 0.098 0.000 0.746 83 E HN 0.521 nan 8.360 nan 0.000 0.450 84 A N 0.116 122.984 122.820 0.080 0.000 1.972 84 A HA -0.165 4.101 4.320 -0.092 0.000 0.219 84 A C 1.989 179.602 177.584 0.049 0.000 1.169 84 A CA 1.796 53.865 52.037 0.053 0.000 0.635 84 A CB -0.528 18.497 19.000 0.041 0.000 0.810 84 A HN 0.280 nan 8.150 nan 0.000 0.446 85 E N -0.707 119.529 120.200 0.061 0.000 2.170 85 E HA 0.015 4.310 4.350 -0.092 0.000 0.191 85 E C 1.659 178.274 176.600 0.025 0.000 0.981 85 E CA 0.381 56.808 56.400 0.045 0.000 0.830 85 E CB -0.183 29.546 29.700 0.049 0.000 0.775 85 E HN 0.403 nan 8.360 nan 0.000 0.470 86 L N 0.868 122.092 121.223 0.001 0.000 2.179 86 L HA -0.005 4.280 4.340 -0.092 0.000 0.208 86 L C 1.925 178.782 176.870 -0.023 0.000 1.096 86 L CA 1.382 56.190 54.840 -0.055 0.000 0.779 86 L CB -0.534 41.444 42.059 -0.134 0.000 0.922 86 L HN 0.022 nan 8.230 nan 0.000 0.443 87 K N 0.021 120.425 120.400 0.006 0.000 2.000 87 K HA -0.206 4.059 4.320 -0.092 0.000 0.218 87 K C -0.439 176.170 176.600 0.015 0.000 1.053 87 K CA 2.325 58.619 56.287 0.012 0.000 0.946 87 K CB -1.099 31.412 32.500 0.019 0.000 0.723 87 K HN 0.266 nan 8.250 nan 0.000 0.446 88 P HA -0.148 nan 4.420 nan 0.000 0.219 88 P C 1.537 178.878 177.300 0.067 0.000 1.150 88 P CA 0.995 64.117 63.100 0.036 0.000 0.814 88 P CB -0.006 31.721 31.700 0.044 0.000 0.787 89 L N 0.292 121.562 121.223 0.078 0.000 2.027 89 L HA -0.031 4.254 4.340 -0.092 0.000 0.206 89 L C 2.536 179.491 176.870 0.143 0.000 1.074 89 L CA 2.062 56.979 54.840 0.129 0.000 0.745 89 L CB -1.494 40.584 42.059 0.032 0.000 0.898 89 L HN -0.104 nan 8.230 nan 0.000 0.433 90 A N -1.027 121.826 122.820 0.055 0.000 1.908 90 A HA -0.279 3.986 4.320 -0.092 0.000 0.218 90 A C 2.181 179.788 177.584 0.038 0.000 1.181 90 A CA 1.992 54.101 52.037 0.119 0.000 0.627 90 A CB -0.646 18.399 19.000 0.075 0.000 0.818 90 A HN 0.672 nan 8.150 nan 0.000 0.445 91 Q N -0.008 119.779 119.800 -0.023 0.000 2.050 91 Q HA -0.153 4.132 4.340 -0.092 0.000 0.202 91 Q C 2.509 178.400 176.000 -0.182 0.000 0.980 91 Q CA 2.041 57.771 55.803 -0.121 0.000 0.840 91 Q CB -0.307 28.386 28.738 -0.074 0.000 0.898 91 Q HN 0.861 nan 8.270 nan 0.000 0.424 92 S N -0.235 115.415 115.700 -0.084 0.000 2.387 92 S HA -0.151 4.264 4.470 -0.092 0.000 0.226 92 S C 1.523 175.891 174.600 -0.386 0.000 1.026 92 S CA 1.114 59.157 58.200 -0.261 0.000 0.972 92 S CB -0.345 62.750 63.200 -0.175 0.000 0.814 92 S HN 0.394 nan 8.310 nan 0.000 0.477 93 H N 1.709 120.709 119.070 -0.117 0.000 2.436 93 H HA 0.432 4.932 4.556 -0.092 0.000 0.294 93 H C 2.431 177.611 175.328 -0.245 0.000 1.048 93 H CA 1.050 57.108 56.048 0.017 0.000 1.353 93 H CB -0.500 29.389 29.762 0.212 0.000 1.414 93 H HN 0.566 nan 8.280 nan 0.000 0.536 94 A N -0.057 122.441 122.820 -0.537 0.000 1.854 94 A HA -0.138 4.127 4.320 -0.092 0.000 0.214 94 A C 2.402 179.300 177.584 -1.142 0.000 1.192 94 A CA 2.110 53.394 52.037 -1.255 0.000 0.611 94 A CB -0.765 17.171 19.000 -1.773 0.000 0.832 94 A HN 0.543 nan 8.150 nan 0.000 0.442 95 T N -3.731 110.315 114.554 -0.847 0.000 3.040 95 T HA 0.165 4.460 4.350 -0.092 0.000 0.252 95 T C 1.720 176.221 174.700 -0.331 0.000 1.064 95 T CA 1.174 62.906 62.100 -0.613 0.000 1.110 95 T CB 0.123 68.751 68.868 -0.401 0.000 0.921 95 T HN 0.412 nan 8.240 nan 0.000 0.480 96 K N -0.338 119.819 120.400 -0.406 0.000 2.225 96 K HA 0.089 4.354 4.320 -0.092 0.000 0.204 96 K C 2.121 178.537 176.600 -0.307 0.000 1.047 96 K CA 0.206 56.268 56.287 -0.375 0.000 0.970 96 K CB 0.167 32.338 32.500 -0.548 0.000 0.939 96 K HN 0.297 nan 8.250 nan 0.000 0.472 97 H N 1.466 120.393 119.070 -0.239 0.000 2.512 97 H HA 0.137 4.636 4.556 -0.095 0.000 0.279 97 H C -0.080 175.139 175.328 -0.181 0.000 0.999 97 H CA 0.604 56.502 56.048 -0.251 0.000 1.283 97 H CB 0.391 29.909 29.762 -0.406 0.000 1.421 97 H HN 0.112 nan 8.280 nan 0.000 0.554 98 K N 0.476 120.822 120.400 -0.091 0.000 3.239 98 K HA -0.127 4.138 4.320 -0.092 0.000 0.270 98 K C -0.687 175.893 176.600 -0.033 0.000 1.049 98 K CA 0.252 56.500 56.287 -0.064 0.000 0.769 98 K CB -1.976 30.512 32.500 -0.021 0.000 1.305 98 K HN 0.233 nan 8.250 nan 0.000 0.469 99 I N 1.562 122.141 120.570 0.014 0.000 2.307 99 I HA 0.229 4.344 4.170 -0.092 0.000 0.289 99 I C -1.798 174.336 176.117 0.029 0.000 1.021 99 I CA -2.752 58.572 61.300 0.041 0.000 1.224 99 I CB 0.661 38.808 38.000 0.245 0.000 1.376 99 I HN -0.104 nan 8.210 nan 0.000 0.470 100 P HA 0.168 nan 4.420 nan 0.000 0.269 100 P C 1.349 178.554 177.300 -0.159 0.000 1.209 100 P CA -0.364 62.612 63.100 -0.207 0.000 0.776 100 P CB 1.088 32.502 31.700 -0.476 0.000 0.876 101 I N 1.484 121.960 120.570 -0.156 0.000 2.248 101 I HA -0.247 3.868 4.170 -0.092 0.000 0.248 101 I C 2.019 178.007 176.117 -0.216 0.000 1.107 101 I CA 1.869 63.005 61.300 -0.273 0.000 1.373 101 I CB -1.161 36.652 38.000 -0.312 0.000 1.055 101 I HN 0.465 nan 8.210 nan 0.000 0.418 102 K N 0.840 121.105 120.400 -0.226 0.000 2.152 102 K HA -0.179 4.086 4.320 -0.092 0.000 0.206 102 K C 2.097 178.372 176.600 -0.542 0.000 1.048 102 K CA 1.534 57.602 56.287 -0.364 0.000 0.933 102 K CB -0.519 31.800 32.500 -0.302 0.000 0.721 102 K HN 0.424 nan 8.250 nan 0.000 0.447 103 Y N -0.231 119.802 120.300 -0.444 0.000 2.509 103 Y HA -0.064 4.433 4.550 -0.088 0.000 0.293 103 Y C 1.637 177.489 175.900 -0.080 0.000 1.133 103 Y CA -0.012 57.931 58.100 -0.261 0.000 1.283 103 Y CB 0.115 38.622 38.460 0.079 0.000 1.001 103 Y HN -0.026 nan 8.280 nan 0.000 0.555 104 L N -0.035 121.222 121.223 0.057 0.000 2.156 104 L HA -0.161 4.124 4.340 -0.092 0.000 0.208 104 L C 2.408 179.314 176.870 0.061 0.000 1.095 104 L CA 1.060 55.956 54.840 0.094 0.000 0.770 104 L CB -0.367 41.706 42.059 0.022 0.000 0.914 104 L HN 0.281 nan 8.230 nan 0.000 0.439 105 E N 0.794 120.950 120.200 -0.074 0.000 2.077 105 E HA -0.210 4.085 4.350 -0.092 0.000 0.193 105 E C 2.238 178.885 176.600 0.079 0.000 0.989 105 E CA 1.285 57.663 56.400 -0.038 0.000 0.800 105 E CB -0.097 29.523 29.700 -0.133 0.000 0.746 105 E HN 0.469 nan 8.360 nan 0.000 0.452 106 F N 0.563 120.489 119.950 -0.039 0.000 2.102 106 F HA -0.158 4.333 4.527 -0.060 0.000 0.298 106 F C 2.567 178.368 175.800 0.002 0.000 1.105 106 F CA 0.363 58.265 58.000 -0.163 0.000 1.239 106 F CB -0.101 38.615 39.000 -0.474 0.000 0.991 106 F HN 0.109 nan 8.300 nan 0.000 0.474 107 I N -0.492 120.221 120.570 0.239 0.000 2.493 107 I HA -0.258 3.857 4.170 -0.092 0.000 0.254 107 I C 2.235 178.439 176.117 0.146 0.000 1.160 107 I CA 0.953 62.361 61.300 0.180 0.000 1.445 107 I CB -0.116 37.995 38.000 0.186 0.000 1.086 107 I HN 0.028 nan 8.210 nan 0.000 0.433 108 S N 0.714 116.502 115.700 0.146 0.000 2.368 108 S HA -0.172 4.243 4.470 -0.092 0.000 0.225 108 S C 1.793 176.483 174.600 0.149 0.000 1.030 108 S CA 1.160 59.435 58.200 0.126 0.000 0.999 108 S CB -0.238 63.035 63.200 0.122 0.000 0.844 108 S HN 0.474 nan 8.310 nan 0.000 0.459 109 E N 1.556 121.859 120.200 0.171 0.000 2.110 109 E HA -0.043 4.252 4.350 -0.092 0.000 0.193 109 E C 2.331 179.041 176.600 0.183 0.000 0.988 109 E CA 1.102 57.613 56.400 0.184 0.000 0.804 109 E CB -0.516 29.310 29.700 0.210 0.000 0.745 109 E HN 0.501 nan 8.360 nan 0.000 0.458 110 A N 1.058 123.972 122.820 0.158 0.000 1.898 110 A HA -0.118 4.147 4.320 -0.092 0.000 0.216 110 A C 2.348 180.013 177.584 0.136 0.000 1.181 110 A CA 0.951 53.060 52.037 0.120 0.000 0.620 110 A CB -0.615 18.425 19.000 0.067 0.000 0.819 110 A HN 0.164 nan 8.150 nan 0.000 0.442 111 I N -0.285 120.362 120.570 0.128 0.000 2.163 111 I HA -0.298 3.817 4.170 -0.092 0.000 0.243 111 I C 2.311 178.510 176.117 0.135 0.000 1.085 111 I CA 1.564 62.941 61.300 0.129 0.000 1.347 111 I CB -0.337 37.745 38.000 0.137 0.000 1.044 111 I HN 0.304 nan 8.210 nan 0.000 0.408 112 I N -0.372 120.313 120.570 0.191 0.000 2.226 112 I HA -0.342 3.773 4.170 -0.092 0.000 0.245 112 I C 2.716 178.991 176.117 0.264 0.000 1.100 112 I CA 1.364 62.829 61.300 0.275 0.000 1.374 112 I CB -0.656 37.536 38.000 0.320 0.000 1.057 112 I HN 0.368 nan 8.210 nan 0.000 0.413 113 H N 0.793 119.948 119.070 0.141 0.000 2.353 113 H HA -0.122 4.379 4.556 -0.093 0.000 0.300 113 H C 2.292 177.674 175.328 0.089 0.000 1.090 113 H CA 1.923 58.047 56.048 0.127 0.000 1.327 113 H CB 0.134 29.942 29.762 0.075 0.000 1.383 113 H HN 0.123 nan 8.280 nan 0.000 0.508 114 V N 1.377 121.385 119.914 0.157 0.000 2.427 114 V HA -0.237 3.828 4.120 -0.092 0.000 0.248 114 V C 2.994 179.028 176.094 -0.100 0.000 1.051 114 V CA 1.312 63.628 62.300 0.027 0.000 1.048 114 V CB -0.545 31.295 31.823 0.028 0.000 0.666 114 V HN 0.317 nan 8.190 nan 0.000 0.456 115 L N -0.592 120.551 121.223 -0.134 0.000 2.093 115 L HA -0.195 4.090 4.340 -0.092 0.000 0.208 115 L C 2.562 179.233 176.870 -0.331 0.000 1.085 115 L CA 1.899 56.539 54.840 -0.334 0.000 0.755 115 L CB -0.705 40.827 42.059 -0.879 0.000 0.904 115 L HN 0.455 nan 8.230 nan 0.000 0.435 116 H N -0.512 118.440 119.070 -0.198 0.000 2.357 116 H HA -0.112 4.389 4.556 -0.091 0.000 0.301 116 H C 2.393 177.670 175.328 -0.085 0.000 1.082 116 H CA 1.785 57.892 56.048 0.099 0.000 1.342 116 H CB 0.197 30.069 29.762 0.182 0.000 1.389 116 H HN 0.114 nan 8.280 nan 0.000 0.511 117 S N -0.092 115.477 115.700 -0.217 0.000 2.368 117 S HA -0.073 4.342 4.470 -0.092 0.000 0.224 117 S C 2.018 176.426 174.600 -0.321 0.000 1.029 117 S CA 1.314 59.355 58.200 -0.264 0.000 0.988 117 S CB -0.041 63.040 63.200 -0.198 0.000 0.838 117 S HN 0.459 nan 8.310 nan 0.000 0.462 118 R N -0.128 120.109 120.500 -0.438 0.000 2.210 118 R HA 0.121 4.406 4.340 -0.092 0.000 0.203 118 R C 0.087 175.886 176.300 -0.835 0.000 1.010 118 R CA 0.696 56.380 56.100 -0.693 0.000 1.008 118 R CB 0.176 29.893 30.300 -0.971 0.000 0.923 118 R HN 0.402 nan 8.270 nan 0.000 0.469 119 H N -0.579 118.421 119.070 -0.117 0.000 2.716 119 H HA 0.174 4.675 4.556 -0.092 0.000 0.230 119 H C -2.022 173.301 175.328 -0.008 0.000 1.401 119 H CA -1.794 54.219 56.048 -0.058 0.000 1.168 119 H CB 0.897 30.627 29.762 -0.053 0.000 1.935 119 H HN 0.071 nan 8.280 nan 0.000 0.538 120 P HA -0.111 nan 4.420 nan 0.000 0.217 120 P C 1.781 179.121 177.300 0.068 0.000 1.150 120 P CA 1.287 64.352 63.100 -0.058 0.000 0.832 120 P CB -0.002 31.587 31.700 -0.185 0.000 0.787 121 G N -0.147 108.696 108.800 0.073 0.000 2.509 121 G HA2 -0.154 3.751 3.960 -0.092 0.000 0.218 121 G HA3 -0.154 3.751 3.960 -0.092 0.000 0.218 121 G C 1.022 176.005 174.900 0.139 0.000 1.124 121 G CA 0.549 45.702 45.100 0.088 0.000 0.776 121 G HN 0.242 nan 8.290 nan 0.000 0.547 122 D N -1.059 119.464 120.400 0.205 0.000 2.440 122 D HA 0.160 4.745 4.640 -0.092 0.000 0.216 122 D C -0.578 175.951 176.300 0.381 0.000 1.150 122 D CA -0.300 53.867 54.000 0.278 0.000 0.832 122 D CB 0.567 41.526 40.800 0.265 0.000 0.992 122 D HN 0.235 nan 8.370 nan 0.000 0.502 123 F N 1.082 121.103 119.950 0.119 0.000 2.556 123 F HA 0.328 4.798 4.527 -0.095 0.000 0.384 123 F C 0.756 176.641 175.800 0.143 0.000 1.493 123 F CA -0.739 57.344 58.000 0.137 0.000 1.119 123 F CB 0.502 39.600 39.000 0.164 0.000 1.280 123 F HN -0.206 nan 8.300 nan 0.000 0.525 124 G N 0.403 109.234 108.800 0.051 0.000 2.570 124 G HA2 0.351 4.256 3.960 -0.092 0.000 0.276 124 G HA3 0.351 4.256 3.960 -0.092 0.000 0.276 124 G C 1.094 175.910 174.900 -0.140 0.000 1.346 124 G CA 0.046 45.140 45.100 -0.010 0.000 1.034 124 G HN 0.453 nan 8.290 nan 0.000 0.512 125 A N -0.365 122.395 122.820 -0.100 0.000 1.969 125 A HA -0.058 4.207 4.320 -0.092 0.000 0.218 125 A C 2.050 179.539 177.584 -0.159 0.000 1.169 125 A CA 2.231 54.183 52.037 -0.141 0.000 0.635 125 A CB -0.542 18.409 19.000 -0.083 0.000 0.810 125 A HN 0.694 nan 8.150 nan 0.000 0.445 126 D N 0.768 121.100 120.400 -0.115 0.000 2.097 126 D HA -0.088 4.497 4.640 -0.092 0.000 0.195 126 D C 1.813 178.035 176.300 -0.130 0.000 0.989 126 D CA 1.688 55.628 54.000 -0.100 0.000 0.827 126 D CB -0.885 39.878 40.800 -0.062 0.000 0.966 126 D HN 0.374 nan 8.370 nan 0.000 0.456 127 A N 0.298 123.025 122.820 -0.154 0.000 1.968 127 A HA -0.169 4.096 4.320 -0.092 0.000 0.217 127 A C 2.292 179.629 177.584 -0.412 0.000 1.169 127 A CA 1.428 53.370 52.037 -0.158 0.000 0.638 127 A CB -0.679 18.307 19.000 -0.022 0.000 0.812 127 A HN 0.270 nan 8.150 nan 0.000 0.446 128 Q N -0.674 118.674 119.800 -0.753 0.000 2.084 128 Q HA -0.110 4.175 4.340 -0.092 0.000 0.202 128 Q C 2.181 178.022 176.000 -0.266 0.000 0.978 128 Q CA 1.275 56.617 55.803 -0.767 0.000 0.844 128 Q CB -0.410 27.967 28.738 -0.603 0.000 0.898 128 Q HN 0.684 nan 8.270 nan 0.000 0.426 129 G N 0.483 109.162 108.800 -0.200 0.000 2.408 129 G HA2 -0.210 3.695 3.960 -0.092 0.000 0.217 129 G HA3 -0.210 3.695 3.960 -0.092 0.000 0.217 129 G C 1.462 176.299 174.900 -0.106 0.000 1.150 129 G CA 0.787 45.815 45.100 -0.120 0.000 0.776 129 G HN 0.414 nan 8.290 nan 0.000 0.542 130 A N 0.320 123.072 122.820 -0.114 0.000 1.898 130 A HA 0.029 4.294 4.320 -0.092 0.000 0.216 130 A C 2.305 179.831 177.584 -0.097 0.000 1.181 130 A CA 2.181 54.141 52.037 -0.127 0.000 0.620 130 A CB -0.349 18.589 19.000 -0.103 0.000 0.819 130 A HN 0.380 nan 8.150 nan 0.000 0.442 131 M N 0.691 120.303 119.600 0.020 0.000 2.175 131 M HA -0.105 4.320 4.480 -0.092 0.000 0.264 131 M C 1.744 178.088 176.300 0.072 0.000 1.063 131 M CA 1.818 57.190 55.300 0.120 0.000 1.119 131 M CB -0.863 31.977 32.600 0.399 0.000 1.377 131 M HN 0.602 nan 8.290 nan 0.000 0.415 132 N N -0.039 118.689 118.700 0.046 0.000 2.069 132 N HA -0.218 4.467 4.740 -0.092 0.000 0.191 132 N C 1.579 177.084 175.510 -0.007 0.000 1.031 132 N CA 1.518 54.587 53.050 0.032 0.000 0.852 132 N CB -0.015 38.477 38.487 0.009 0.000 1.018 132 N HN 0.464 nan 8.380 nan 0.000 0.423 133 K N 0.432 120.794 120.400 -0.063 0.000 2.057 133 K HA -0.085 4.180 4.320 -0.092 0.000 0.207 133 K C 2.170 178.705 176.600 -0.109 0.000 1.049 133 K CA 1.243 57.468 56.287 -0.103 0.000 0.931 133 K CB -0.164 32.232 32.500 -0.173 0.000 0.714 133 K HN 0.224 nan 8.250 nan 0.000 0.440 134 A N 1.429 124.159 122.820 -0.151 0.000 1.902 134 A HA -0.122 4.143 4.320 -0.092 0.000 0.217 134 A C 2.106 179.730 177.584 0.066 0.000 1.181 134 A CA 1.249 53.230 52.037 -0.093 0.000 0.623 134 A CB -0.567 18.377 19.000 -0.094 0.000 0.818 134 A HN 0.158 nan 8.150 nan 0.000 0.443 135 L N -0.909 120.343 121.223 0.049 0.000 2.156 135 L HA -0.120 4.165 4.340 -0.092 0.000 0.208 135 L C 2.532 179.498 176.870 0.160 0.000 1.095 135 L CA 1.060 55.959 54.840 0.098 0.000 0.770 135 L CB -0.544 41.551 42.059 0.061 0.000 0.914 135 L HN 0.447 nan 8.230 nan 0.000 0.439 136 E N 0.230 120.482 120.200 0.087 0.000 2.072 136 E HA -0.241 4.054 4.350 -0.092 0.000 0.191 136 E C 2.142 178.788 176.600 0.077 0.000 0.985 136 E CA 1.072 57.510 56.400 0.063 0.000 0.801 136 E CB -0.099 29.613 29.700 0.021 0.000 0.750 136 E HN 0.260 nan 8.360 nan 0.000 0.452 137 L N 0.713 121.998 121.223 0.104 0.000 2.046 137 L HA -0.158 4.127 4.340 -0.092 0.000 0.208 137 L C 2.123 179.114 176.870 0.201 0.000 1.077 137 L CA 1.489 56.419 54.840 0.150 0.000 0.747 137 L CB -0.618 41.560 42.059 0.199 0.000 0.896 137 L HN 0.083 nan 8.230 nan 0.000 0.432 138 F N 0.286 120.264 119.950 0.046 0.000 2.095 138 F HA -0.260 4.227 4.527 -0.067 0.000 0.298 138 F C 2.546 178.285 175.800 -0.102 0.000 1.104 138 F CA 1.813 59.769 58.000 -0.074 0.000 1.232 138 F CB -0.197 38.753 39.000 -0.084 0.000 0.987 138 F HN -0.011 nan 8.300 nan 0.000 0.475 139 R N 0.401 120.856 120.500 -0.076 0.000 2.092 139 R HA -0.171 4.114 4.340 -0.092 0.000 0.231 139 R C 2.373 178.537 176.300 -0.227 0.000 1.119 139 R CA 1.558 57.510 56.100 -0.246 0.000 0.970 139 R CB -0.499 29.755 30.300 -0.077 0.000 0.864 139 R HN 0.337 nan 8.270 nan 0.000 0.440 140 K N 0.964 121.300 120.400 -0.107 0.000 2.032 140 K HA -0.193 4.072 4.320 -0.092 0.000 0.209 140 K C 1.165 177.708 176.600 -0.094 0.000 1.048 140 K CA 2.073 58.313 56.287 -0.078 0.000 0.927 140 K CB 0.022 32.512 32.500 -0.016 0.000 0.712 140 K HN 0.014 nan 8.250 nan 0.000 0.441 141 D N 0.531 120.878 120.400 -0.088 0.000 2.149 141 D HA -0.063 4.522 4.640 -0.092 0.000 0.201 141 D C 1.945 178.147 176.300 -0.164 0.000 0.972 141 D CA 0.863 54.823 54.000 -0.066 0.000 0.835 141 D CB -0.025 40.809 40.800 0.057 0.000 0.966 141 D HN 0.298 nan 8.370 nan 0.000 0.476 142 I N 1.051 121.419 120.570 -0.336 0.000 2.252 142 I HA -0.223 3.892 4.170 -0.092 0.000 0.245 142 I C 2.382 178.310 176.117 -0.314 0.000 1.102 142 I CA 0.844 61.917 61.300 -0.379 0.000 1.385 142 I CB -0.155 37.443 38.000 -0.669 0.000 1.064 142 I HN -0.077 nan 8.210 nan 0.000 0.414 143 A N 0.756 123.376 122.820 -0.333 0.000 1.933 143 A HA -0.154 4.111 4.320 -0.092 0.000 0.218 143 A C 2.525 180.077 177.584 -0.054 0.000 1.175 143 A CA 1.781 53.671 52.037 -0.245 0.000 0.628 143 A CB -0.693 18.190 19.000 -0.195 0.000 0.814 143 A HN 0.436 nan 8.150 nan 0.000 0.444 144 A N -0.167 122.626 122.820 -0.045 0.000 1.930 144 A HA -0.128 4.137 4.320 -0.092 0.000 0.217 144 A C 2.099 179.710 177.584 0.045 0.000 1.175 144 A CA 1.690 53.730 52.037 0.005 0.000 0.627 144 A CB -0.353 18.647 19.000 -0.001 0.000 0.815 144 A HN 0.552 nan 8.150 nan 0.000 0.443 145 K N -1.471 118.961 120.400 0.053 0.000 2.057 145 K HA -0.100 4.165 4.320 -0.092 0.000 0.206 145 K C 1.841 178.548 176.600 0.178 0.000 1.050 145 K CA 1.516 57.858 56.287 0.092 0.000 0.935 145 K CB -0.367 32.174 32.500 0.069 0.000 0.715 145 K HN 0.666 nan 8.250 nan 0.000 0.439 146 Y N 1.488 121.773 120.300 -0.025 0.000 2.128 146 Y HA -0.293 4.234 4.550 -0.038 0.000 0.284 146 Y C 2.652 178.605 175.900 0.088 0.000 1.154 146 Y CA 1.185 59.304 58.100 0.031 0.000 1.149 146 Y CB 0.017 38.485 38.460 0.012 0.000 0.976 146 Y HN 0.042 nan 8.280 nan 0.000 0.505 147 K N 0.781 121.305 120.400 0.207 0.000 2.057 147 K HA -0.275 3.990 4.320 -0.092 0.000 0.207 147 K C 2.059 178.712 176.600 0.087 0.000 1.049 147 K CA 1.746 58.105 56.287 0.119 0.000 0.931 147 K CB -0.218 32.324 32.500 0.069 0.000 0.714 147 K HN 0.348 nan 8.250 nan 0.000 0.440 148 E N 0.657 120.906 120.200 0.081 0.000 2.065 148 E HA -0.234 4.061 4.350 -0.092 0.000 0.201 148 E C 1.752 178.394 176.600 0.070 0.000 1.016 148 E CA 1.625 58.061 56.400 0.059 0.000 0.818 148 E CB -0.123 29.608 29.700 0.051 0.000 0.749 148 E HN 0.385 nan 8.360 nan 0.000 0.453 149 L N -0.693 120.600 121.223 0.118 0.000 2.599 149 L HA 0.128 4.413 4.340 -0.092 0.000 0.230 149 L C 1.381 178.350 176.870 0.165 0.000 1.141 149 L CA 0.465 55.409 54.840 0.175 0.000 0.877 149 L CB 0.165 42.352 42.059 0.213 0.000 1.009 149 L HN 0.524 nan 8.230 nan 0.000 0.447 150 G N -0.844 107.998 108.800 0.069 0.000 2.130 150 G HA2 -0.316 3.589 3.960 -0.092 0.000 0.216 150 G HA3 -0.316 3.589 3.960 -0.092 0.000 0.216 150 G C 0.114 174.826 174.900 -0.314 0.000 0.999 150 G CA -0.139 44.881 45.100 -0.133 0.000 0.686 150 G HN 0.427 nan 8.290 nan 0.000 0.515 151 Y N -0.712 119.557 120.300 -0.051 0.000 2.612 151 Y HA 0.335 4.820 4.550 -0.108 0.000 0.250 151 Y C 2.133 178.084 175.900 0.084 0.000 1.175 151 Y CA 0.477 58.543 58.100 -0.057 0.000 1.205 151 Y CB 0.582 38.879 38.460 -0.272 0.000 1.201 151 Y HN 0.384 nan 8.280 nan 0.000 0.532 152 Q N 0.935 120.858 119.800 0.205 0.000 2.230 152 Q HA 0.176 4.461 4.340 -0.092 0.000 0.202 152 Q C 1.086 177.142 176.000 0.094 0.000 0.963 152 Q CA 1.017 56.926 55.803 0.177 0.000 0.866 152 Q CB 0.092 28.896 28.738 0.109 0.000 0.931 152 Q HN 0.602 nan 8.270 nan 0.000 0.452 153 G N 0.000 108.830 108.800 0.050 0.000 5.446 153 G HA2 0.000 3.905 3.960 -0.092 0.000 0.244 153 G HA3 0.000 3.905 3.960 -0.092 0.000 0.244 153 G CA 0.000 45.111 45.100 0.018 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925