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 2zt4_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 0.000 176.065 176.094 -0.048 0.000 1.182 1 V CA 0.000 62.302 62.300 0.003 0.000 1.235 1 V CB 0.000 31.834 31.823 0.019 0.000 1.184 2 L N 3.718 124.874 121.223 -0.111 0.000 2.417 2 L HA 0.591 4.872 4.340 -0.099 0.000 0.268 2 L C 1.070 177.855 176.870 -0.141 0.000 1.158 2 L CA 0.814 55.448 54.840 -0.344 0.000 0.819 2 L CB 1.518 42.898 42.059 -1.131 0.000 1.112 2 L HN 0.940 nan 8.230 nan 0.000 0.458 3 S N 0.884 116.503 115.700 -0.136 0.000 2.624 3 S HA 0.202 4.612 4.470 -0.099 0.000 0.263 3 S C 0.896 175.553 174.600 0.094 0.000 1.287 3 S CA -0.623 57.578 58.200 0.001 0.000 0.990 3 S CB 0.774 63.965 63.200 -0.015 0.000 0.950 3 S HN 0.593 nan 8.310 nan 0.000 0.561 4 E N 1.406 121.705 120.200 0.166 0.000 2.085 4 E HA -0.098 4.193 4.350 -0.099 0.000 0.194 4 E C 2.154 178.849 176.600 0.158 0.000 0.994 4 E CA 1.529 58.061 56.400 0.219 0.000 0.801 4 E CB -1.088 28.698 29.700 0.144 0.000 0.743 4 E HN 0.900 nan 8.360 nan 0.000 0.453 5 G N 1.228 110.073 108.800 0.076 0.000 2.418 5 G HA2 -0.279 3.621 3.960 -0.099 0.000 0.217 5 G HA3 -0.279 3.621 3.960 -0.099 0.000 0.217 5 G C 1.465 176.380 174.900 0.026 0.000 1.158 5 G CA 0.765 45.892 45.100 0.045 0.000 0.771 5 G HN 0.287 nan 8.290 nan 0.000 0.545 6 E N -0.320 119.857 120.200 -0.039 0.000 2.077 6 E HA -0.150 4.140 4.350 -0.099 0.000 0.193 6 E C 2.209 178.751 176.600 -0.096 0.000 0.989 6 E CA 0.939 57.262 56.400 -0.129 0.000 0.800 6 E CB -0.227 29.310 29.700 -0.271 0.000 0.746 6 E HN 0.725 nan 8.360 nan 0.000 0.452 7 W N 1.346 122.666 121.300 0.033 0.000 2.363 7 W HA -0.182 4.415 4.660 -0.104 0.000 0.296 7 W C 2.569 179.124 176.519 0.060 0.000 1.212 7 W CA 0.790 58.160 57.345 0.041 0.000 1.260 7 W CB -0.074 29.405 29.460 0.032 0.000 1.131 7 W HN 0.166 nan 8.180 nan 0.000 0.530 8 Q N 0.541 120.505 119.800 0.273 0.000 2.124 8 Q HA -0.205 4.076 4.340 -0.099 0.000 0.202 8 Q C 2.098 178.214 176.000 0.194 0.000 0.977 8 Q CA 1.504 57.427 55.803 0.201 0.000 0.850 8 Q CB -0.377 28.435 28.738 0.124 0.000 0.901 8 Q HN 0.369 nan 8.270 nan 0.000 0.429 9 L N -0.511 120.800 121.223 0.146 0.000 2.046 9 L HA -0.197 4.083 4.340 -0.099 0.000 0.208 9 L C 2.360 179.374 176.870 0.241 0.000 1.077 9 L CA 0.793 55.727 54.840 0.156 0.000 0.747 9 L CB -0.439 41.666 42.059 0.077 0.000 0.896 9 L HN 0.141 nan 8.230 nan 0.000 0.432 10 V N 0.165 120.214 119.914 0.226 0.000 2.261 10 V HA -0.290 3.770 4.120 -0.099 0.000 0.246 10 V C 2.281 178.565 176.094 0.317 0.000 1.047 10 V CA 1.765 64.228 62.300 0.273 0.000 1.015 10 V CB -0.355 31.613 31.823 0.242 0.000 0.642 10 V HN 0.361 nan 8.190 nan 0.000 0.446 11 L N -0.908 120.500 121.223 0.308 0.000 2.395 11 L HA -0.092 4.188 4.340 -0.099 0.000 0.218 11 L C 2.440 179.457 176.870 0.246 0.000 1.130 11 L CA 1.091 56.098 54.840 0.279 0.000 0.826 11 L CB -0.671 41.519 42.059 0.219 0.000 0.941 11 L HN 0.453 nan 8.230 nan 0.000 0.451 12 H N -0.419 118.741 119.070 0.151 0.000 2.326 12 H HA -0.147 4.349 4.556 -0.100 0.000 0.301 12 H C 2.159 177.520 175.328 0.056 0.000 1.081 12 H CA 1.853 57.957 56.048 0.093 0.000 1.334 12 H CB 0.072 29.886 29.762 0.087 0.000 1.385 12 H HN 0.022 nan 8.280 nan 0.000 0.504 13 V N 0.337 120.320 119.914 0.115 0.000 2.427 13 V HA -0.177 3.884 4.120 -0.099 0.000 0.248 13 V C 2.103 178.101 176.094 -0.160 0.000 1.051 13 V CA 1.744 64.016 62.300 -0.046 0.000 1.048 13 V CB -0.549 31.356 31.823 0.137 0.000 0.666 13 V HN 0.699 nan 8.190 nan 0.000 0.456 14 W N 0.416 121.635 121.300 -0.135 0.000 2.374 14 W HA -0.167 4.437 4.660 -0.095 0.000 0.288 14 W C 2.261 178.651 176.519 -0.215 0.000 1.218 14 W CA 1.569 58.814 57.345 -0.167 0.000 1.245 14 W CB -0.227 29.191 29.460 -0.069 0.000 1.126 14 W HN 0.418 nan 8.180 nan 0.000 0.545 15 A N 0.743 123.490 122.820 -0.122 0.000 2.019 15 A HA -0.207 4.054 4.320 -0.099 0.000 0.219 15 A C 1.954 179.329 177.584 -0.347 0.000 1.164 15 A CA 1.463 53.382 52.037 -0.197 0.000 0.644 15 A CB -0.533 18.385 19.000 -0.137 0.000 0.805 15 A HN 0.082 nan 8.150 nan 0.000 0.449 16 K N -0.252 119.859 120.400 -0.481 0.000 2.097 16 K HA -0.009 4.251 4.320 -0.099 0.000 0.205 16 K C 1.907 178.135 176.600 -0.621 0.000 1.050 16 K CA 1.155 57.104 56.287 -0.564 0.000 0.938 16 K CB -0.906 31.068 32.500 -0.877 0.000 0.718 16 K HN 0.354 nan 8.250 nan 0.000 0.442 17 V N 1.980 121.363 119.914 -0.885 0.000 2.427 17 V HA -0.179 3.882 4.120 -0.099 0.000 0.248 17 V C 1.883 177.435 176.094 -0.902 0.000 1.051 17 V CA 1.556 63.111 62.300 -1.241 0.000 1.048 17 V CB -0.446 30.343 31.823 -1.724 0.000 0.666 17 V HN 0.366 nan 8.190 nan 0.000 0.456 18 E N 0.127 119.900 120.200 -0.710 0.000 2.472 18 E HA -0.082 4.209 4.350 -0.099 0.000 0.200 18 E C 2.057 178.515 176.600 -0.237 0.000 1.046 18 E CA 0.771 56.925 56.400 -0.410 0.000 0.871 18 E CB -0.148 29.385 29.700 -0.278 0.000 0.806 18 E HN 0.623 nan 8.360 nan 0.000 0.533 19 A N 1.209 123.895 122.820 -0.224 0.000 2.119 19 A HA -0.085 4.176 4.320 -0.099 0.000 0.216 19 A C 0.910 178.463 177.584 -0.052 0.000 1.152 19 A CA 0.752 52.725 52.037 -0.107 0.000 0.708 19 A CB 0.390 19.346 19.000 -0.074 0.000 0.805 19 A HN 0.087 nan 8.150 nan 0.000 0.460 20 D N -1.297 119.078 120.400 -0.042 0.000 3.118 20 D HA 0.240 4.821 4.640 -0.099 0.000 0.259 20 D C 0.698 177.043 176.300 0.075 0.000 1.292 20 D CA -0.181 53.846 54.000 0.045 0.000 0.784 20 D CB 0.050 40.915 40.800 0.108 0.000 1.413 20 D HN -0.124 nan 8.370 nan 0.000 0.583 21 V N 1.224 121.104 119.914 -0.057 0.000 2.287 21 V HA -0.209 3.851 4.120 -0.099 0.000 0.248 21 V C 2.624 178.715 176.094 -0.005 0.000 1.053 21 V CA 2.346 64.591 62.300 -0.092 0.000 1.027 21 V CB -0.745 31.026 31.823 -0.087 0.000 0.646 21 V HN 0.537 nan 8.190 nan 0.000 0.447 22 A N 0.414 123.236 122.820 0.003 0.000 1.930 22 A HA -0.041 4.220 4.320 -0.099 0.000 0.217 22 A C 2.404 179.984 177.584 -0.005 0.000 1.175 22 A CA 1.816 53.853 52.037 0.000 0.000 0.627 22 A CB -1.142 17.858 19.000 -0.001 0.000 0.815 22 A HN 0.538 nan 8.150 nan 0.000 0.443 23 G N -1.187 107.614 108.800 0.001 0.000 2.418 23 G HA2 -0.210 3.690 3.960 -0.099 0.000 0.217 23 G HA3 -0.210 3.690 3.960 -0.099 0.000 0.217 23 G C 1.378 176.222 174.900 -0.093 0.000 1.158 23 G CA 1.265 46.331 45.100 -0.058 0.000 0.771 23 G HN 0.677 nan 8.290 nan 0.000 0.545 24 H N 0.107 119.112 119.070 -0.109 0.000 2.357 24 H HA 0.042 4.538 4.556 -0.100 0.000 0.301 24 H C 2.828 178.092 175.328 -0.107 0.000 1.082 24 H CA 1.394 57.370 56.048 -0.120 0.000 1.342 24 H CB -0.295 29.368 29.762 -0.165 0.000 1.389 24 H HN 0.352 nan 8.280 nan 0.000 0.511 25 G N -0.014 108.804 108.800 0.031 0.000 2.418 25 G HA2 -0.256 3.644 3.960 -0.099 0.000 0.217 25 G HA3 -0.256 3.644 3.960 -0.099 0.000 0.217 25 G C 1.474 176.322 174.900 -0.088 0.000 1.158 25 G CA 0.588 45.672 45.100 -0.027 0.000 0.771 25 G HN 0.393 nan 8.290 nan 0.000 0.545 26 Q N 0.093 119.839 119.800 -0.090 0.000 2.050 26 Q HA -0.111 4.170 4.340 -0.099 0.000 0.202 26 Q C 2.261 178.173 176.000 -0.146 0.000 0.980 26 Q CA 1.492 57.218 55.803 -0.128 0.000 0.840 26 Q CB -0.091 28.588 28.738 -0.100 0.000 0.898 26 Q HN 0.328 nan 8.270 nan 0.000 0.424 27 D N 0.405 120.732 120.400 -0.123 0.000 2.117 27 D HA -0.126 4.454 4.640 -0.099 0.000 0.197 27 D C 1.822 178.049 176.300 -0.120 0.000 0.987 27 D CA 0.988 54.916 54.000 -0.119 0.000 0.829 27 D CB -0.127 40.598 40.800 -0.124 0.000 0.961 27 D HN 0.243 nan 8.370 nan 0.000 0.460 28 I N 0.363 120.870 120.570 -0.104 0.000 2.202 28 I HA -0.208 3.903 4.170 -0.099 0.000 0.242 28 I C 2.372 178.358 176.117 -0.218 0.000 1.091 28 I CA 0.649 61.890 61.300 -0.098 0.000 1.368 28 I CB -0.090 37.890 38.000 -0.035 0.000 1.058 28 I HN -0.037 nan 8.210 nan 0.000 0.410 29 L N 0.248 121.273 121.223 -0.329 0.000 2.093 29 L HA -0.201 4.080 4.340 -0.099 0.000 0.208 29 L C 2.499 178.849 176.870 -0.866 0.000 1.085 29 L CA 1.382 55.804 54.840 -0.697 0.000 0.755 29 L CB -0.424 41.198 42.059 -0.727 0.000 0.904 29 L HN 0.221 nan 8.230 nan 0.000 0.435 30 I N -0.422 119.881 120.570 -0.446 0.000 2.226 30 I HA -0.288 3.823 4.170 -0.099 0.000 0.245 30 I C 2.806 178.809 176.117 -0.190 0.000 1.100 30 I CA 0.933 62.081 61.300 -0.252 0.000 1.374 30 I CB -0.258 37.656 38.000 -0.144 0.000 1.057 30 I HN 0.226 nan 8.210 nan 0.000 0.413 31 R N 1.448 121.838 120.500 -0.185 0.000 2.081 31 R HA -0.193 4.088 4.340 -0.099 0.000 0.235 31 R C 2.115 178.343 176.300 -0.121 0.000 1.131 31 R CA 1.629 57.641 56.100 -0.147 0.000 0.960 31 R CB -0.918 29.302 30.300 -0.133 0.000 0.856 31 R HN 0.265 nan 8.270 nan 0.000 0.436 32 L N -0.332 120.799 121.223 -0.155 0.000 2.017 32 L HA -0.071 4.210 4.340 -0.099 0.000 0.208 32 L C 1.830 178.743 176.870 0.072 0.000 1.073 32 L CA 1.816 56.632 54.840 -0.040 0.000 0.745 32 L CB -0.685 41.286 42.059 -0.147 0.000 0.894 32 L HN 0.135 nan 8.230 nan 0.000 0.432 33 F N 0.157 120.092 119.950 -0.025 0.000 2.234 33 F HA -0.092 4.374 4.527 -0.102 0.000 0.299 33 F C 2.389 178.144 175.800 -0.076 0.000 1.087 33 F CA 1.001 58.977 58.000 -0.040 0.000 1.340 33 F CB -0.971 37.981 39.000 -0.081 0.000 1.031 33 F HN 0.142 nan 8.300 nan 0.000 0.500 34 K N -0.407 120.038 120.400 0.075 0.000 2.076 34 K HA -0.042 4.219 4.320 -0.099 0.000 0.204 34 K C 2.170 178.691 176.600 -0.133 0.000 1.051 34 K CA 1.401 57.669 56.287 -0.032 0.000 0.949 34 K CB -0.325 32.139 32.500 -0.060 0.000 0.726 34 K HN 0.045 nan 8.250 nan 0.000 0.443 35 S N -0.072 115.503 115.700 -0.209 0.000 2.428 35 S HA -0.041 4.370 4.470 -0.099 0.000 0.230 35 S C 0.340 174.432 174.600 -0.846 0.000 1.014 35 S CA 0.711 58.617 58.200 -0.492 0.000 0.957 35 S CB -0.012 62.884 63.200 -0.507 0.000 0.784 35 S HN 0.307 nan 8.310 nan 0.000 0.499 36 H N -0.510 118.440 119.070 -0.201 0.000 2.538 36 H HA 0.233 4.734 4.556 -0.091 0.000 0.239 36 H C -2.520 172.740 175.328 -0.113 0.000 1.401 36 H CA -1.516 54.360 56.048 -0.286 0.000 1.499 36 H CB 0.979 30.401 29.762 -0.566 0.000 1.624 36 H HN 0.115 nan 8.280 nan 0.000 0.524 37 P HA -0.170 nan 4.420 nan 0.000 0.225 37 P C 1.719 179.041 177.300 0.038 0.000 1.148 37 P CA 0.961 64.073 63.100 0.019 0.000 0.779 37 P CB 0.412 32.105 31.700 -0.012 0.000 0.780 38 E N -0.078 120.141 120.200 0.032 0.000 2.265 38 E HA -0.169 4.121 4.350 -0.099 0.000 0.196 38 E C 1.391 178.036 176.600 0.074 0.000 0.996 38 E CA 1.943 58.384 56.400 0.068 0.000 0.832 38 E CB -1.579 28.183 29.700 0.103 0.000 0.756 38 E HN 0.328 nan 8.360 nan 0.000 0.491 39 T N -0.453 114.120 114.554 0.032 0.000 2.857 39 T HA -0.078 4.212 4.350 -0.099 0.000 0.266 39 T C 1.981 176.921 174.700 0.400 0.000 1.048 39 T CA 0.839 63.065 62.100 0.209 0.000 1.139 39 T CB -0.365 68.680 68.868 0.296 0.000 0.874 39 T HN 0.132 nan 8.240 nan 0.000 0.455 40 L N 1.769 123.091 121.223 0.166 0.000 2.131 40 L HA 0.129 4.409 4.340 -0.099 0.000 0.210 40 L C 2.424 179.325 176.870 0.051 0.000 1.092 40 L CA 1.885 56.596 54.840 -0.215 0.000 0.759 40 L CB -0.982 40.777 42.059 -0.500 0.000 0.903 40 L HN 0.293 nan 8.230 nan 0.000 0.435 41 E N -0.558 119.698 120.200 0.094 0.000 2.333 41 E HA -0.180 4.110 4.350 -0.099 0.000 0.198 41 E C 1.785 178.461 176.600 0.126 0.000 1.007 41 E CA 0.817 57.276 56.400 0.099 0.000 0.845 41 E CB -0.031 29.729 29.700 0.099 0.000 0.766 41 E HN 0.291 nan 8.360 nan 0.000 0.507 42 K N -0.318 120.187 120.400 0.175 0.000 2.439 42 K HA -0.032 4.228 4.320 -0.099 0.000 0.197 42 K C -0.332 176.195 176.600 -0.121 0.000 1.041 42 K CA 0.372 56.682 56.287 0.038 0.000 0.970 42 K CB -0.003 32.511 32.500 0.022 0.000 0.773 42 K HN 0.151 nan 8.250 nan 0.000 0.479 43 F N 1.407 121.376 119.950 0.032 0.000 2.293 43 F HA 0.137 4.605 4.527 -0.099 0.000 0.370 43 F C 1.022 176.767 175.800 -0.091 0.000 1.090 43 F CA -0.728 57.256 58.000 -0.028 0.000 1.133 43 F CB 1.149 40.207 39.000 0.097 0.000 1.360 43 F HN -0.164 nan 8.300 nan 0.000 0.489 44 D N 1.180 121.594 120.400 0.025 0.000 2.190 44 D HA -0.184 4.396 4.640 -0.099 0.000 0.200 44 D C 2.284 178.554 176.300 -0.050 0.000 0.992 44 D CA 1.173 55.169 54.000 -0.007 0.000 0.854 44 D CB -0.005 40.776 40.800 -0.032 0.000 0.936 44 D HN 0.462 nan 8.370 nan 0.000 0.462 45 R N -0.956 119.426 120.500 -0.196 0.000 2.152 45 R HA -0.099 4.181 4.340 -0.099 0.000 0.232 45 R C 0.891 176.897 176.300 -0.490 0.000 1.117 45 R CA 1.048 56.859 56.100 -0.483 0.000 0.981 45 R CB 0.046 29.798 30.300 -0.912 0.000 0.870 45 R HN 0.142 nan 8.270 nan 0.000 0.451 46 F N -0.678 119.318 119.950 0.077 0.000 2.817 46 F HA 0.183 4.649 4.527 -0.102 0.000 0.333 46 F C 1.261 176.908 175.800 -0.255 0.000 1.085 46 F CA -0.369 57.550 58.000 -0.135 0.000 1.170 46 F CB 0.274 39.096 39.000 -0.296 0.000 1.066 46 F HN -0.071 nan 8.300 nan 0.000 0.564 47 K N 1.038 121.465 120.400 0.045 0.000 2.515 47 K HA -0.150 4.111 4.320 -0.099 0.000 0.196 47 K C 1.506 178.099 176.600 -0.011 0.000 1.038 47 K CA 1.572 57.847 56.287 -0.019 0.000 0.967 47 K CB -0.797 31.718 32.500 0.025 0.000 0.780 47 K HN 0.431 nan 8.250 nan 0.000 0.483 48 H N 0.906 119.982 119.070 0.010 0.000 2.546 48 H HA 0.089 4.585 4.556 -0.099 0.000 0.277 48 H C 0.252 175.587 175.328 0.011 0.000 1.004 48 H CA -0.042 56.012 56.048 0.010 0.000 1.231 48 H CB -0.423 29.348 29.762 0.015 0.000 1.382 48 H HN 0.132 nan 8.280 nan 0.000 0.580 49 L N 1.977 122.916 121.223 -0.474 0.000 2.319 49 L HA 0.120 4.400 4.340 -0.099 0.000 0.280 49 L C 0.806 177.590 176.870 -0.144 0.000 1.099 49 L CA -0.202 54.451 54.840 -0.311 0.000 0.828 49 L CB 0.959 42.814 42.059 -0.340 0.000 1.150 49 L HN -0.005 nan 8.230 nan 0.000 0.442 50 K N 0.924 121.280 120.400 -0.073 0.000 2.412 50 K HA 0.192 4.452 4.320 -0.099 0.000 0.202 50 K C 0.388 176.969 176.600 -0.032 0.000 1.102 50 K CA 0.229 56.490 56.287 -0.042 0.000 1.027 50 K CB 1.002 33.493 32.500 -0.014 0.000 0.931 50 K HN 0.751 nan 8.250 nan 0.000 0.557 51 T N -3.088 111.447 114.554 -0.032 0.000 2.896 51 T HA 0.309 4.600 4.350 -0.099 0.000 0.297 51 T C 0.940 175.625 174.700 -0.024 0.000 1.108 51 T CA -0.729 61.357 62.100 -0.023 0.000 1.004 51 T CB 2.623 71.481 68.868 -0.016 0.000 1.159 51 T HN 0.001 nan 8.240 nan 0.000 0.499 52 E N 0.743 120.929 120.200 -0.023 0.000 2.110 52 E HA -0.092 4.199 4.350 -0.099 0.000 0.193 52 E C 2.231 178.816 176.600 -0.026 0.000 0.988 52 E CA 1.350 57.736 56.400 -0.025 0.000 0.804 52 E CB -0.510 29.172 29.700 -0.030 0.000 0.745 52 E HN 0.779 nan 8.360 nan 0.000 0.458 53 A N 0.999 123.806 122.820 -0.022 0.000 1.940 53 A HA -0.243 4.018 4.320 -0.099 0.000 0.219 53 A C 1.920 179.495 177.584 -0.014 0.000 1.176 53 A CA 1.758 53.784 52.037 -0.018 0.000 0.631 53 A CB -0.510 18.482 19.000 -0.013 0.000 0.814 53 A HN 0.352 nan 8.150 nan 0.000 0.446 54 E N -0.723 119.470 120.200 -0.012 0.000 2.106 54 E HA -0.152 4.138 4.350 -0.099 0.000 0.192 54 E C 2.087 178.675 176.600 -0.020 0.000 0.984 54 E CA 1.315 57.712 56.400 -0.006 0.000 0.806 54 E CB -0.262 29.433 29.700 -0.007 0.000 0.750 54 E HN 0.673 nan 8.360 nan 0.000 0.458 55 M N 0.604 120.182 119.600 -0.038 0.000 2.080 55 M HA -0.200 4.220 4.480 -0.099 0.000 0.260 55 M C 2.136 178.405 176.300 -0.053 0.000 1.068 55 M CA 1.566 56.834 55.300 -0.052 0.000 1.109 55 M CB -0.197 32.385 32.600 -0.030 0.000 1.342 55 M HN -0.076 nan 8.290 nan 0.000 0.405 56 K N 0.079 120.453 120.400 -0.043 0.000 2.211 56 K HA -0.048 4.213 4.320 -0.099 0.000 0.203 56 K C 1.809 178.393 176.600 -0.026 0.000 1.050 56 K CA 1.221 57.483 56.287 -0.043 0.000 0.945 56 K CB -0.129 32.347 32.500 -0.040 0.000 0.732 56 K HN 0.306 nan 8.250 nan 0.000 0.451 57 A N 0.725 123.539 122.820 -0.011 0.000 2.218 57 A HA 0.015 4.276 4.320 -0.099 0.000 0.209 57 A C 0.963 178.562 177.584 0.024 0.000 1.168 57 A CA 0.072 52.113 52.037 0.007 0.000 0.804 57 A CB 0.160 19.168 19.000 0.014 0.000 0.834 57 A HN 0.122 nan 8.150 nan 0.000 0.482 58 S N 0.033 115.747 115.700 0.023 0.000 2.448 58 S HA 0.225 4.635 4.470 -0.099 0.000 0.279 58 S C 0.933 175.568 174.600 0.059 0.000 1.195 58 S CA -0.188 58.050 58.200 0.064 0.000 1.051 58 S CB 0.809 64.051 63.200 0.070 0.000 0.948 58 S HN 0.440 nan 8.310 nan 0.000 0.493 59 E N 3.915 124.162 120.200 0.078 0.000 2.106 59 E HA -0.113 4.177 4.350 -0.099 0.000 0.192 59 E C 1.293 177.961 176.600 0.113 0.000 0.984 59 E CA 1.633 58.077 56.400 0.074 0.000 0.806 59 E CB -0.151 29.588 29.700 0.065 0.000 0.750 59 E HN 0.826 nan 8.360 nan 0.000 0.458 60 D N -0.919 119.587 120.400 0.176 0.000 2.144 60 D HA -0.146 4.435 4.640 -0.099 0.000 0.199 60 D C 1.774 178.286 176.300 0.353 0.000 0.984 60 D CA 0.738 54.904 54.000 0.276 0.000 0.834 60 D CB -0.106 40.892 40.800 0.330 0.000 0.955 60 D HN 0.244 nan 8.370 nan 0.000 0.465 61 L N 0.846 122.173 121.223 0.174 0.000 2.056 61 L HA -0.058 4.223 4.340 -0.099 0.000 0.207 61 L C 2.082 178.900 176.870 -0.086 0.000 1.078 61 L CA 1.760 56.442 54.840 -0.264 0.000 0.749 61 L CB -0.597 41.177 42.059 -0.474 0.000 0.901 61 L HN -0.077 nan 8.230 nan 0.000 0.433 62 K N -0.747 119.643 120.400 -0.015 0.000 2.097 62 K HA -0.189 4.071 4.320 -0.099 0.000 0.206 62 K C 2.180 178.808 176.600 0.046 0.000 1.049 62 K CA 1.264 57.548 56.287 -0.005 0.000 0.933 62 K CB -0.022 32.480 32.500 0.002 0.000 0.717 62 K HN 0.245 nan 8.250 nan 0.000 0.442 63 K N -0.408 120.055 120.400 0.104 0.000 2.026 63 K HA -0.205 4.056 4.320 -0.099 0.000 0.208 63 K C 2.194 178.901 176.600 0.178 0.000 1.048 63 K CA 1.726 58.093 56.287 0.134 0.000 0.929 63 K CB -0.323 32.276 32.500 0.164 0.000 0.713 63 K HN 0.303 nan 8.250 nan 0.000 0.439 64 H N 0.002 119.166 119.070 0.156 0.000 2.387 64 H HA -0.043 4.452 4.556 -0.101 0.000 0.299 64 H C 1.908 177.300 175.328 0.108 0.000 1.090 64 H CA 1.712 57.876 56.048 0.192 0.000 1.332 64 H CB -0.430 29.557 29.762 0.375 0.000 1.386 64 H HN 0.306 nan 8.280 nan 0.000 0.516 65 G N -0.381 108.418 108.800 -0.001 0.000 2.442 65 G HA2 -0.230 3.670 3.960 -0.099 0.000 0.219 65 G HA3 -0.230 3.670 3.960 -0.099 0.000 0.219 65 G C 1.820 176.692 174.900 -0.048 0.000 1.141 65 G CA 1.167 46.228 45.100 -0.066 0.000 0.763 65 G HN 0.374 nan 8.290 nan 0.000 0.554 66 V N 0.868 120.773 119.914 -0.016 0.000 2.307 66 V HA -0.180 3.881 4.120 -0.099 0.000 0.245 66 V C 3.135 179.226 176.094 -0.005 0.000 1.045 66 V CA 2.320 64.621 62.300 0.001 0.000 1.024 66 V CB -0.990 30.845 31.823 0.020 0.000 0.651 66 V HN 0.382 nan 8.190 nan 0.000 0.449 67 T N 0.224 114.760 114.554 -0.031 0.000 2.665 67 T HA -0.209 4.081 4.350 -0.099 0.000 0.268 67 T C 1.942 176.607 174.700 -0.058 0.000 1.035 67 T CA 1.882 63.959 62.100 -0.037 0.000 1.151 67 T CB -0.323 68.516 68.868 -0.048 0.000 0.862 67 T HN 0.279 nan 8.240 nan 0.000 0.438 68 V N 1.428 121.254 119.914 -0.147 0.000 2.261 68 V HA -0.120 3.941 4.120 -0.099 0.000 0.246 68 V C 2.502 178.603 176.094 0.012 0.000 1.047 68 V CA 1.572 63.832 62.300 -0.066 0.000 1.015 68 V CB -0.656 31.122 31.823 -0.076 0.000 0.642 68 V HN 0.450 nan 8.190 nan 0.000 0.446 69 L N -0.480 120.772 121.223 0.048 0.000 2.201 69 L HA -0.127 4.154 4.340 -0.099 0.000 0.212 69 L C 2.566 179.562 176.870 0.209 0.000 1.105 69 L CA 1.554 56.499 54.840 0.174 0.000 0.775 69 L CB -0.935 41.217 42.059 0.155 0.000 0.913 69 L HN 0.379 nan 8.230 nan 0.000 0.440 70 T N 0.073 114.693 114.554 0.110 0.000 2.777 70 T HA -0.127 4.164 4.350 -0.099 0.000 0.266 70 T C 2.058 176.798 174.700 0.066 0.000 1.040 70 T CA 1.309 63.471 62.100 0.102 0.000 1.141 70 T CB -0.121 68.786 68.868 0.065 0.000 0.868 70 T HN 0.438 nan 8.240 nan 0.000 0.444 71 A N 1.240 124.084 122.820 0.040 0.000 1.902 71 A HA 0.008 4.268 4.320 -0.099 0.000 0.217 71 A C 2.226 179.780 177.584 -0.049 0.000 1.181 71 A CA 1.181 53.227 52.037 0.016 0.000 0.623 71 A CB -0.778 18.245 19.000 0.038 0.000 0.818 71 A HN 0.398 nan 8.150 nan 0.000 0.443 72 L N 0.152 121.316 121.223 -0.098 0.000 2.046 72 L HA -0.009 4.272 4.340 -0.099 0.000 0.208 72 L C 2.383 179.003 176.870 -0.417 0.000 1.077 72 L CA 2.275 56.940 54.840 -0.292 0.000 0.747 72 L CB -1.054 40.810 42.059 -0.325 0.000 0.896 72 L HN 0.298 nan 8.230 nan 0.000 0.432 73 G N -1.159 107.478 108.800 -0.271 0.000 2.422 73 G HA2 -0.240 3.661 3.960 -0.099 0.000 0.218 73 G HA3 -0.240 3.661 3.960 -0.099 0.000 0.218 73 G C 1.595 176.366 174.900 -0.215 0.000 1.146 73 G CA 0.748 45.629 45.100 -0.365 0.000 0.769 73 G HN 0.623 nan 8.290 nan 0.000 0.547 74 A N 0.529 123.297 122.820 -0.087 0.000 1.930 74 A HA 0.095 4.355 4.320 -0.099 0.000 0.217 74 A C 2.380 179.920 177.584 -0.072 0.000 1.175 74 A CA 1.147 53.153 52.037 -0.052 0.000 0.627 74 A CB -0.290 18.706 19.000 -0.007 0.000 0.815 74 A HN 0.380 nan 8.150 nan 0.000 0.443 75 I N -0.433 120.081 120.570 -0.093 0.000 2.202 75 I HA -0.232 3.878 4.170 -0.099 0.000 0.242 75 I C 2.332 178.409 176.117 -0.067 0.000 1.091 75 I CA 1.049 62.327 61.300 -0.036 0.000 1.368 75 I CB -0.273 37.697 38.000 -0.050 0.000 1.058 75 I HN 0.278 nan 8.210 nan 0.000 0.410 76 L N 0.385 121.482 121.223 -0.210 0.000 2.083 76 L HA -0.224 4.056 4.340 -0.099 0.000 0.209 76 L C 2.278 179.020 176.870 -0.213 0.000 1.083 76 L CA 1.483 56.218 54.840 -0.176 0.000 0.752 76 L CB -0.554 41.267 42.059 -0.397 0.000 0.899 76 L HN 0.175 nan 8.230 nan 0.000 0.433 77 K N -0.326 119.955 120.400 -0.199 0.000 2.439 77 K HA -0.079 4.182 4.320 -0.099 0.000 0.197 77 K C 1.661 178.140 176.600 -0.201 0.000 1.041 77 K CA 0.446 56.634 56.287 -0.165 0.000 0.970 77 K CB 0.126 32.573 32.500 -0.088 0.000 0.773 77 K HN 0.100 nan 8.250 nan 0.000 0.479 78 K N 0.846 121.131 120.400 -0.193 0.000 2.459 78 K HA 0.017 4.278 4.320 -0.099 0.000 0.193 78 K C -0.040 176.349 176.600 -0.351 0.000 1.030 78 K CA 0.345 56.527 56.287 -0.175 0.000 1.026 78 K CB 0.148 32.619 32.500 -0.049 0.000 0.809 78 K HN 0.068 nan 8.250 nan 0.000 0.504 79 K N 0.013 119.946 120.400 -0.779 0.000 3.148 79 K HA -0.252 4.009 4.320 -0.099 0.000 0.267 79 K C 0.670 176.709 176.600 -0.935 0.000 0.996 79 K CA 0.277 55.532 56.287 -1.721 0.000 0.737 79 K CB -1.909 29.698 32.500 -1.489 0.000 1.308 79 K HN 0.499 nan 8.250 nan 0.000 0.470 80 G N -0.447 108.030 108.800 -0.537 0.000 2.258 80 G HA2 -0.318 3.583 3.960 -0.099 0.000 0.233 80 G HA3 -0.318 3.583 3.960 -0.099 0.000 0.233 80 G C -0.086 174.280 174.900 -0.890 0.000 1.006 80 G CA 0.373 45.156 45.100 -0.527 0.000 0.620 80 G HN 0.583 nan 8.290 nan 0.000 0.511 81 H N 1.197 120.018 119.070 -0.414 0.000 2.640 81 H HA 0.457 4.956 4.556 -0.095 0.000 0.220 81 H C 1.246 176.482 175.328 -0.155 0.000 1.852 81 H CA 0.378 56.265 56.048 -0.267 0.000 1.275 81 H CB -0.476 29.181 29.762 -0.175 0.000 1.675 81 H HN 0.772 nan 8.280 nan 0.000 0.523 82 H N -0.846 118.234 119.070 0.017 0.000 2.512 82 H HA 0.125 4.620 4.556 -0.100 0.000 0.276 82 H C 1.184 176.525 175.328 0.022 0.000 1.126 82 H CA -0.046 56.012 56.048 0.017 0.000 1.060 82 H CB 0.630 30.403 29.762 0.019 0.000 1.646 82 H HN 0.343 nan 8.280 nan 0.000 0.571 83 E N 2.650 122.981 120.200 0.218 0.000 2.085 83 E HA -0.177 4.113 4.350 -0.099 0.000 0.194 83 E C 2.308 178.968 176.600 0.100 0.000 0.994 83 E CA 1.963 58.457 56.400 0.156 0.000 0.801 83 E CB -0.216 29.539 29.700 0.091 0.000 0.743 83 E HN 0.531 nan 8.360 nan 0.000 0.453 84 A N 0.101 122.971 122.820 0.083 0.000 1.969 84 A HA -0.139 4.121 4.320 -0.099 0.000 0.218 84 A C 2.006 179.624 177.584 0.056 0.000 1.169 84 A CA 1.693 53.764 52.037 0.057 0.000 0.635 84 A CB -0.506 18.521 19.000 0.045 0.000 0.810 84 A HN 0.260 nan 8.150 nan 0.000 0.445 85 E N -0.519 119.723 120.200 0.071 0.000 2.112 85 E HA -0.027 4.263 4.350 -0.099 0.000 0.190 85 E C 1.630 178.255 176.600 0.041 0.000 0.979 85 E CA 0.515 56.949 56.400 0.057 0.000 0.814 85 E CB -0.179 29.559 29.700 0.064 0.000 0.762 85 E HN 0.404 nan 8.360 nan 0.000 0.460 86 L N 0.761 121.998 121.223 0.023 0.000 2.240 86 L HA 0.007 4.288 4.340 -0.099 0.000 0.211 86 L C 1.888 178.755 176.870 -0.004 0.000 1.106 86 L CA 1.319 56.143 54.840 -0.027 0.000 0.793 86 L CB -0.564 41.432 42.059 -0.106 0.000 0.927 86 L HN 0.028 nan 8.230 nan 0.000 0.446 87 K N 0.077 120.488 120.400 0.018 0.000 2.001 87 K HA -0.175 4.085 4.320 -0.099 0.000 0.214 87 K C -0.434 176.177 176.600 0.020 0.000 1.050 87 K CA 2.011 58.309 56.287 0.018 0.000 0.934 87 K CB -0.940 31.573 32.500 0.022 0.000 0.718 87 K HN 0.275 nan 8.250 nan 0.000 0.443 88 P HA -0.146 nan 4.420 nan 0.000 0.219 88 P C 1.492 178.835 177.300 0.071 0.000 1.150 88 P CA 0.967 64.091 63.100 0.040 0.000 0.814 88 P CB 0.040 31.770 31.700 0.050 0.000 0.787 89 L N 0.346 121.620 121.223 0.085 0.000 2.027 89 L HA -0.019 4.262 4.340 -0.099 0.000 0.206 89 L C 2.546 179.502 176.870 0.143 0.000 1.074 89 L CA 2.007 56.928 54.840 0.135 0.000 0.745 89 L CB -1.479 40.612 42.059 0.054 0.000 0.898 89 L HN -0.110 nan 8.230 nan 0.000 0.433 90 A N -1.159 121.698 122.820 0.062 0.000 1.902 90 A HA -0.260 4.000 4.320 -0.099 0.000 0.217 90 A C 2.187 179.775 177.584 0.006 0.000 1.181 90 A CA 1.862 53.968 52.037 0.115 0.000 0.623 90 A CB -0.590 18.463 19.000 0.087 0.000 0.818 90 A HN 0.653 nan 8.150 nan 0.000 0.443 91 Q N 0.036 119.814 119.800 -0.037 0.000 2.050 91 Q HA -0.161 4.119 4.340 -0.099 0.000 0.202 91 Q C 2.534 178.418 176.000 -0.193 0.000 0.980 91 Q CA 2.087 57.812 55.803 -0.131 0.000 0.840 91 Q CB -0.292 28.400 28.738 -0.077 0.000 0.898 91 Q HN 0.866 nan 8.270 nan 0.000 0.424 92 S N -0.249 115.396 115.700 -0.090 0.000 2.383 92 S HA -0.168 4.243 4.470 -0.099 0.000 0.227 92 S C 1.557 175.925 174.600 -0.387 0.000 1.026 92 S CA 1.226 59.268 58.200 -0.263 0.000 0.981 92 S CB -0.401 62.696 63.200 -0.172 0.000 0.818 92 S HN 0.398 nan 8.310 nan 0.000 0.472 93 H N 1.812 120.807 119.070 -0.125 0.000 2.395 93 H HA 0.409 4.905 4.556 -0.100 0.000 0.299 93 H C 2.471 177.645 175.328 -0.256 0.000 1.070 93 H CA 1.164 57.216 56.048 0.007 0.000 1.356 93 H CB -0.553 29.338 29.762 0.215 0.000 1.401 93 H HN 0.566 nan 8.280 nan 0.000 0.524 94 A N -0.079 122.411 122.820 -0.550 0.000 1.872 94 A HA -0.140 4.121 4.320 -0.099 0.000 0.214 94 A C 2.401 179.298 177.584 -1.144 0.000 1.187 94 A CA 2.096 53.397 52.037 -1.227 0.000 0.614 94 A CB -0.757 17.196 19.000 -1.746 0.000 0.826 94 A HN 0.552 nan 8.150 nan 0.000 0.442 95 T N -3.688 110.353 114.554 -0.855 0.000 3.040 95 T HA 0.161 4.451 4.350 -0.099 0.000 0.252 95 T C 1.700 176.203 174.700 -0.329 0.000 1.064 95 T CA 1.176 62.907 62.100 -0.615 0.000 1.110 95 T CB 0.123 68.751 68.868 -0.399 0.000 0.921 95 T HN 0.426 nan 8.240 nan 0.000 0.480 96 K N -0.366 119.794 120.400 -0.400 0.000 2.225 96 K HA 0.092 4.353 4.320 -0.099 0.000 0.204 96 K C 2.100 178.524 176.600 -0.295 0.000 1.047 96 K CA 0.169 56.235 56.287 -0.368 0.000 0.970 96 K CB 0.169 32.352 32.500 -0.528 0.000 0.939 96 K HN 0.285 nan 8.250 nan 0.000 0.472 97 H N 1.622 120.552 119.070 -0.234 0.000 2.512 97 H HA 0.130 4.624 4.556 -0.102 0.000 0.279 97 H C -0.102 175.119 175.328 -0.178 0.000 0.999 97 H CA 0.626 56.525 56.048 -0.248 0.000 1.283 97 H CB 0.344 29.867 29.762 -0.398 0.000 1.421 97 H HN 0.113 nan 8.280 nan 0.000 0.554 98 K N 0.492 120.840 120.400 -0.087 0.000 3.244 98 K HA -0.132 4.128 4.320 -0.099 0.000 0.270 98 K C -0.660 175.921 176.600 -0.033 0.000 1.016 98 K CA 0.267 56.517 56.287 -0.063 0.000 0.754 98 K CB -2.047 30.441 32.500 -0.020 0.000 1.326 98 K HN 0.247 nan 8.250 nan 0.000 0.465 99 I N 1.484 122.064 120.570 0.018 0.000 2.307 99 I HA 0.223 4.334 4.170 -0.099 0.000 0.289 99 I C -1.815 174.324 176.117 0.037 0.000 1.021 99 I CA -2.767 58.558 61.300 0.042 0.000 1.224 99 I CB 0.674 38.826 38.000 0.254 0.000 1.376 99 I HN -0.100 nan 8.210 nan 0.000 0.470 100 P HA 0.153 nan 4.420 nan 0.000 0.269 100 P C 1.372 178.575 177.300 -0.162 0.000 1.209 100 P CA -0.351 62.630 63.100 -0.199 0.000 0.776 100 P CB 1.029 32.443 31.700 -0.477 0.000 0.876 101 I N 1.615 122.075 120.570 -0.183 0.000 2.248 101 I HA -0.257 3.853 4.170 -0.099 0.000 0.248 101 I C 2.027 178.011 176.117 -0.222 0.000 1.107 101 I CA 1.880 63.009 61.300 -0.285 0.000 1.373 101 I CB -1.199 36.608 38.000 -0.322 0.000 1.055 101 I HN 0.468 nan 8.210 nan 0.000 0.418 102 K N 0.807 121.069 120.400 -0.230 0.000 2.152 102 K HA -0.189 4.072 4.320 -0.099 0.000 0.206 102 K C 2.128 178.378 176.600 -0.583 0.000 1.048 102 K CA 1.566 57.632 56.287 -0.368 0.000 0.933 102 K CB -0.535 31.784 32.500 -0.303 0.000 0.721 102 K HN 0.429 nan 8.250 nan 0.000 0.447 103 Y N -0.206 119.805 120.300 -0.482 0.000 2.439 103 Y HA -0.083 4.409 4.550 -0.097 0.000 0.292 103 Y C 1.696 177.528 175.900 -0.114 0.000 1.130 103 Y CA 0.107 58.023 58.100 -0.306 0.000 1.254 103 Y CB 0.092 38.585 38.460 0.055 0.000 1.000 103 Y HN -0.027 nan 8.280 nan 0.000 0.554 104 L N -0.001 121.252 121.223 0.049 0.000 2.156 104 L HA -0.182 4.099 4.340 -0.099 0.000 0.208 104 L C 2.407 179.307 176.870 0.049 0.000 1.095 104 L CA 1.169 56.062 54.840 0.088 0.000 0.770 104 L CB -0.415 41.666 42.059 0.037 0.000 0.914 104 L HN 0.289 nan 8.230 nan 0.000 0.439 105 E N 0.803 120.952 120.200 -0.085 0.000 2.077 105 E HA -0.211 4.080 4.350 -0.099 0.000 0.193 105 E C 2.250 178.893 176.600 0.072 0.000 0.989 105 E CA 1.282 57.656 56.400 -0.045 0.000 0.800 105 E CB -0.117 29.505 29.700 -0.129 0.000 0.746 105 E HN 0.475 nan 8.360 nan 0.000 0.452 106 F N 0.562 120.486 119.950 -0.044 0.000 2.134 106 F HA -0.163 4.323 4.527 -0.068 0.000 0.299 106 F C 2.560 178.353 175.800 -0.011 0.000 1.097 106 F CA 0.359 58.259 58.000 -0.168 0.000 1.264 106 F CB -0.095 38.622 39.000 -0.472 0.000 1.001 106 F HN 0.119 nan 8.300 nan 0.000 0.479 107 I N -0.560 120.147 120.570 0.228 0.000 2.546 107 I HA -0.238 3.873 4.170 -0.099 0.000 0.255 107 I C 2.195 178.392 176.117 0.134 0.000 1.163 107 I CA 0.853 62.254 61.300 0.168 0.000 1.457 107 I CB -0.106 37.996 38.000 0.171 0.000 1.092 107 I HN 0.021 nan 8.210 nan 0.000 0.434 108 S N 0.753 116.534 115.700 0.134 0.000 2.368 108 S HA -0.166 4.245 4.470 -0.099 0.000 0.225 108 S C 1.790 176.476 174.600 0.144 0.000 1.030 108 S CA 1.138 59.409 58.200 0.118 0.000 0.999 108 S CB -0.225 63.044 63.200 0.115 0.000 0.844 108 S HN 0.470 nan 8.310 nan 0.000 0.459 109 E N 1.630 121.929 120.200 0.165 0.000 2.077 109 E HA -0.047 4.243 4.350 -0.099 0.000 0.193 109 E C 2.350 179.055 176.600 0.176 0.000 0.989 109 E CA 1.128 57.635 56.400 0.177 0.000 0.800 109 E CB -0.559 29.261 29.700 0.199 0.000 0.746 109 E HN 0.498 nan 8.360 nan 0.000 0.452 110 A N 1.045 123.954 122.820 0.148 0.000 1.933 110 A HA -0.130 4.131 4.320 -0.099 0.000 0.218 110 A C 2.348 180.010 177.584 0.130 0.000 1.175 110 A CA 1.018 53.121 52.037 0.109 0.000 0.628 110 A CB -0.617 18.417 19.000 0.056 0.000 0.814 110 A HN 0.171 nan 8.150 nan 0.000 0.444 111 I N -0.355 120.290 120.570 0.126 0.000 2.179 111 I HA -0.271 3.840 4.170 -0.099 0.000 0.242 111 I C 2.297 178.502 176.117 0.146 0.000 1.088 111 I CA 1.406 62.784 61.300 0.130 0.000 1.357 111 I CB -0.302 37.777 38.000 0.131 0.000 1.051 111 I HN 0.302 nan 8.210 nan 0.000 0.409 112 I N -0.313 120.379 120.570 0.203 0.000 2.226 112 I HA -0.343 3.768 4.170 -0.099 0.000 0.245 112 I C 2.708 179.002 176.117 0.295 0.000 1.100 112 I CA 1.328 62.808 61.300 0.300 0.000 1.374 112 I CB -0.672 37.525 38.000 0.328 0.000 1.057 112 I HN 0.366 nan 8.210 nan 0.000 0.413 113 H N 0.828 119.988 119.070 0.150 0.000 2.319 113 H HA -0.142 4.354 4.556 -0.100 0.000 0.299 113 H C 2.310 177.699 175.328 0.102 0.000 1.092 113 H CA 2.068 58.191 56.048 0.125 0.000 1.302 113 H CB 0.120 29.923 29.762 0.069 0.000 1.373 113 H HN 0.120 nan 8.280 nan 0.000 0.497 114 V N 1.300 121.325 119.914 0.184 0.000 2.427 114 V HA -0.223 3.838 4.120 -0.099 0.000 0.248 114 V C 2.982 179.041 176.094 -0.059 0.000 1.051 114 V CA 1.184 63.517 62.300 0.056 0.000 1.048 114 V CB -0.504 31.343 31.823 0.039 0.000 0.666 114 V HN 0.321 nan 8.190 nan 0.000 0.456 115 L N -0.538 120.630 121.223 -0.092 0.000 2.093 115 L HA -0.199 4.082 4.340 -0.099 0.000 0.208 115 L C 2.535 179.233 176.870 -0.288 0.000 1.085 115 L CA 1.925 56.587 54.840 -0.296 0.000 0.755 115 L CB -0.646 40.904 42.059 -0.848 0.000 0.904 115 L HN 0.480 nan 8.230 nan 0.000 0.435 116 H N -0.721 118.273 119.070 -0.127 0.000 2.357 116 H HA -0.108 4.389 4.556 -0.099 0.000 0.301 116 H C 2.386 177.682 175.328 -0.055 0.000 1.082 116 H CA 1.745 57.882 56.048 0.148 0.000 1.342 116 H CB 0.248 30.139 29.762 0.214 0.000 1.389 116 H HN 0.115 nan 8.280 nan 0.000 0.511 117 S N -0.022 115.598 115.700 -0.132 0.000 2.368 117 S HA -0.073 4.338 4.470 -0.099 0.000 0.224 117 S C 1.990 176.426 174.600 -0.274 0.000 1.029 117 S CA 1.330 59.413 58.200 -0.195 0.000 0.988 117 S CB -0.038 63.073 63.200 -0.148 0.000 0.838 117 S HN 0.471 nan 8.310 nan 0.000 0.462 118 R N -0.110 120.158 120.500 -0.387 0.000 2.210 118 R HA 0.128 4.409 4.340 -0.099 0.000 0.203 118 R C 0.074 175.889 176.300 -0.808 0.000 1.010 118 R CA 0.681 56.396 56.100 -0.641 0.000 1.008 118 R CB 0.159 29.930 30.300 -0.882 0.000 0.923 118 R HN 0.394 nan 8.270 nan 0.000 0.469 119 H N -0.277 118.731 119.070 -0.103 0.000 2.616 119 H HA 0.178 4.674 4.556 -0.100 0.000 0.229 119 H C -1.998 173.325 175.328 -0.008 0.000 1.418 119 H CA -1.884 54.131 56.048 -0.054 0.000 1.248 119 H CB 0.913 30.640 29.762 -0.058 0.000 1.822 119 H HN 0.064 nan 8.280 nan 0.000 0.522 120 P HA -0.105 nan 4.420 nan 0.000 0.217 120 P C 1.755 179.086 177.300 0.051 0.000 1.150 120 P CA 1.205 64.268 63.100 -0.061 0.000 0.832 120 P CB 0.038 31.635 31.700 -0.171 0.000 0.787 121 G N -0.083 108.756 108.800 0.066 0.000 2.471 121 G HA2 -0.151 3.749 3.960 -0.099 0.000 0.219 121 G HA3 -0.151 3.749 3.960 -0.099 0.000 0.219 121 G C 1.027 176.007 174.900 0.135 0.000 1.125 121 G CA 0.551 45.700 45.100 0.081 0.000 0.775 121 G HN 0.236 nan 8.290 nan 0.000 0.548 122 D N -1.086 119.436 120.400 0.202 0.000 2.440 122 D HA 0.156 4.737 4.640 -0.099 0.000 0.216 122 D C -0.545 175.980 176.300 0.376 0.000 1.150 122 D CA -0.300 53.866 54.000 0.276 0.000 0.832 122 D CB 0.594 41.554 40.800 0.267 0.000 0.992 122 D HN 0.236 nan 8.370 nan 0.000 0.502 123 F N 1.181 121.191 119.950 0.100 0.000 2.556 123 F HA 0.335 4.800 4.527 -0.103 0.000 0.384 123 F C 0.790 176.651 175.800 0.101 0.000 1.493 123 F CA -0.752 57.314 58.000 0.110 0.000 1.119 123 F CB 0.513 39.592 39.000 0.131 0.000 1.280 123 F HN -0.215 nan 8.300 nan 0.000 0.525 124 G N 0.408 109.230 108.800 0.036 0.000 2.631 124 G HA2 0.333 4.233 3.960 -0.099 0.000 0.271 124 G HA3 0.333 4.233 3.960 -0.099 0.000 0.271 124 G C 1.097 175.912 174.900 -0.142 0.000 1.302 124 G CA 0.052 45.137 45.100 -0.026 0.000 1.002 124 G HN 0.476 nan 8.290 nan 0.000 0.519 125 A N -0.239 122.522 122.820 -0.097 0.000 1.933 125 A HA -0.080 4.180 4.320 -0.099 0.000 0.218 125 A C 2.073 179.566 177.584 -0.152 0.000 1.175 125 A CA 2.269 54.228 52.037 -0.131 0.000 0.628 125 A CB -0.554 18.403 19.000 -0.072 0.000 0.814 125 A HN 0.716 nan 8.150 nan 0.000 0.444 126 D N 0.747 121.081 120.400 -0.111 0.000 2.104 126 D HA -0.095 4.485 4.640 -0.099 0.000 0.194 126 D C 1.807 178.030 176.300 -0.127 0.000 0.994 126 D CA 1.751 55.693 54.000 -0.096 0.000 0.830 126 D CB -0.892 39.873 40.800 -0.059 0.000 0.959 126 D HN 0.384 nan 8.370 nan 0.000 0.452 127 A N 0.261 122.988 122.820 -0.154 0.000 1.968 127 A HA -0.159 4.102 4.320 -0.099 0.000 0.217 127 A C 2.292 179.630 177.584 -0.410 0.000 1.169 127 A CA 1.396 53.343 52.037 -0.150 0.000 0.638 127 A CB -0.653 18.348 19.000 0.003 0.000 0.812 127 A HN 0.275 nan 8.150 nan 0.000 0.446 128 Q N -0.569 118.774 119.800 -0.762 0.000 2.084 128 Q HA -0.116 4.164 4.340 -0.099 0.000 0.202 128 Q C 2.198 178.038 176.000 -0.267 0.000 0.978 128 Q CA 1.368 56.711 55.803 -0.768 0.000 0.844 128 Q CB -0.457 27.931 28.738 -0.583 0.000 0.898 128 Q HN 0.672 nan 8.270 nan 0.000 0.426 129 G N 0.570 109.251 108.800 -0.198 0.000 2.418 129 G HA2 -0.230 3.671 3.960 -0.099 0.000 0.217 129 G HA3 -0.230 3.671 3.960 -0.099 0.000 0.217 129 G C 1.481 176.320 174.900 -0.101 0.000 1.158 129 G CA 0.835 45.865 45.100 -0.116 0.000 0.771 129 G HN 0.421 nan 8.290 nan 0.000 0.545 130 A N 0.256 123.010 122.820 -0.109 0.000 1.898 130 A HA 0.031 4.291 4.320 -0.099 0.000 0.216 130 A C 2.312 179.846 177.584 -0.084 0.000 1.181 130 A CA 2.189 54.154 52.037 -0.120 0.000 0.620 130 A CB -0.355 18.586 19.000 -0.098 0.000 0.819 130 A HN 0.383 nan 8.150 nan 0.000 0.442 131 M N 0.719 120.337 119.600 0.031 0.000 2.159 131 M HA -0.118 4.302 4.480 -0.099 0.000 0.263 131 M C 1.749 178.096 176.300 0.078 0.000 1.063 131 M CA 1.899 57.277 55.300 0.131 0.000 1.110 131 M CB -0.834 32.014 32.600 0.414 0.000 1.374 131 M HN 0.604 nan 8.290 nan 0.000 0.411 132 N N -0.140 118.590 118.700 0.049 0.000 2.120 132 N HA -0.201 4.479 4.740 -0.099 0.000 0.188 132 N C 1.580 177.088 175.510 -0.003 0.000 1.024 132 N CA 1.334 54.405 53.050 0.036 0.000 0.852 132 N CB -0.003 38.492 38.487 0.013 0.000 1.003 132 N HN 0.462 nan 8.380 nan 0.000 0.424 133 K N 0.417 120.783 120.400 -0.057 0.000 2.057 133 K HA -0.065 4.196 4.320 -0.099 0.000 0.207 133 K C 2.135 178.676 176.600 -0.100 0.000 1.049 133 K CA 1.167 57.397 56.287 -0.095 0.000 0.931 133 K CB -0.129 32.273 32.500 -0.163 0.000 0.714 133 K HN 0.210 nan 8.250 nan 0.000 0.440 134 A N 1.354 124.092 122.820 -0.137 0.000 1.902 134 A HA -0.115 4.145 4.320 -0.099 0.000 0.217 134 A C 2.075 179.699 177.584 0.067 0.000 1.181 134 A CA 1.218 53.206 52.037 -0.081 0.000 0.623 134 A CB -0.523 18.427 19.000 -0.083 0.000 0.818 134 A HN 0.157 nan 8.150 nan 0.000 0.443 135 L N -0.909 120.347 121.223 0.054 0.000 2.217 135 L HA -0.105 4.175 4.340 -0.099 0.000 0.211 135 L C 2.497 179.460 176.870 0.155 0.000 1.107 135 L CA 0.943 55.843 54.840 0.101 0.000 0.783 135 L CB -0.521 41.576 42.059 0.065 0.000 0.919 135 L HN 0.449 nan 8.230 nan 0.000 0.442 136 E N 0.256 120.506 120.200 0.084 0.000 2.077 136 E HA -0.249 4.042 4.350 -0.099 0.000 0.193 136 E C 2.129 178.769 176.600 0.066 0.000 0.989 136 E CA 1.109 57.544 56.400 0.058 0.000 0.800 136 E CB -0.101 29.611 29.700 0.020 0.000 0.746 136 E HN 0.255 nan 8.360 nan 0.000 0.452 137 L N 0.709 121.988 121.223 0.094 0.000 2.046 137 L HA -0.153 4.128 4.340 -0.099 0.000 0.208 137 L C 2.110 179.081 176.870 0.167 0.000 1.077 137 L CA 1.483 56.404 54.840 0.135 0.000 0.747 137 L CB -0.644 41.528 42.059 0.187 0.000 0.896 137 L HN 0.082 nan 8.230 nan 0.000 0.432 138 F N 0.335 120.298 119.950 0.021 0.000 2.069 138 F HA -0.262 4.221 4.527 -0.072 0.000 0.298 138 F C 2.550 178.282 175.800 -0.113 0.000 1.113 138 F CA 1.863 59.806 58.000 -0.095 0.000 1.214 138 F CB -0.213 38.730 39.000 -0.096 0.000 0.978 138 F HN -0.006 nan 8.300 nan 0.000 0.474 139 R N 0.374 120.810 120.500 -0.107 0.000 2.092 139 R HA -0.163 4.118 4.340 -0.099 0.000 0.231 139 R C 2.380 178.535 176.300 -0.243 0.000 1.119 139 R CA 1.526 57.469 56.100 -0.261 0.000 0.970 139 R CB -0.496 29.755 30.300 -0.081 0.000 0.864 139 R HN 0.338 nan 8.270 nan 0.000 0.440 140 K N 0.953 121.280 120.400 -0.122 0.000 2.032 140 K HA -0.188 4.072 4.320 -0.099 0.000 0.209 140 K C 1.159 177.694 176.600 -0.109 0.000 1.048 140 K CA 2.044 58.277 56.287 -0.090 0.000 0.927 140 K CB 0.033 32.516 32.500 -0.027 0.000 0.712 140 K HN 0.005 nan 8.250 nan 0.000 0.441 141 D N 0.640 120.974 120.400 -0.111 0.000 2.149 141 D HA -0.084 4.497 4.640 -0.099 0.000 0.201 141 D C 1.945 178.137 176.300 -0.179 0.000 0.972 141 D CA 0.688 54.636 54.000 -0.086 0.000 0.835 141 D CB 0.013 40.828 40.800 0.027 0.000 0.966 141 D HN 0.203 nan 8.370 nan 0.000 0.476 142 I N 1.158 121.514 120.570 -0.356 0.000 2.286 142 I HA -0.178 3.933 4.170 -0.099 0.000 0.248 142 I C 2.353 178.288 176.117 -0.304 0.000 1.115 142 I CA 0.669 61.741 61.300 -0.379 0.000 1.392 142 I CB -0.987 36.604 38.000 -0.681 0.000 1.065 142 I HN -0.106 nan 8.210 nan 0.000 0.418 143 A N 0.905 123.526 122.820 -0.331 0.000 1.972 143 A HA -0.101 4.160 4.320 -0.099 0.000 0.219 143 A C 2.565 180.112 177.584 -0.061 0.000 1.169 143 A CA 1.773 53.658 52.037 -0.252 0.000 0.635 143 A CB -0.599 18.277 19.000 -0.207 0.000 0.810 143 A HN 0.418 nan 8.150 nan 0.000 0.446 144 A N -0.181 122.608 122.820 -0.051 0.000 1.930 144 A HA -0.131 4.129 4.320 -0.099 0.000 0.217 144 A C 2.111 179.720 177.584 0.041 0.000 1.175 144 A CA 1.696 53.733 52.037 -0.000 0.000 0.627 144 A CB -0.351 18.645 19.000 -0.007 0.000 0.815 144 A HN 0.541 nan 8.150 nan 0.000 0.443 145 K N -1.500 118.930 120.400 0.050 0.000 2.062 145 K HA -0.091 4.169 4.320 -0.099 0.000 0.205 145 K C 1.841 178.543 176.600 0.170 0.000 1.051 145 K CA 1.462 57.800 56.287 0.087 0.000 0.941 145 K CB -0.360 32.178 32.500 0.064 0.000 0.719 145 K HN 0.670 nan 8.250 nan 0.000 0.440 146 Y N 1.506 121.789 120.300 -0.029 0.000 2.128 146 Y HA -0.303 4.222 4.550 -0.041 0.000 0.284 146 Y C 2.654 178.601 175.900 0.079 0.000 1.154 146 Y CA 1.209 59.324 58.100 0.025 0.000 1.149 146 Y CB 0.008 38.472 38.460 0.007 0.000 0.976 146 Y HN 0.053 nan 8.280 nan 0.000 0.505 147 K N 0.788 121.309 120.400 0.201 0.000 2.057 147 K HA -0.269 3.991 4.320 -0.099 0.000 0.207 147 K C 2.069 178.721 176.600 0.085 0.000 1.049 147 K CA 1.738 58.094 56.287 0.115 0.000 0.931 147 K CB -0.221 32.317 32.500 0.064 0.000 0.714 147 K HN 0.353 nan 8.250 nan 0.000 0.440 148 E N 0.691 120.938 120.200 0.079 0.000 2.070 148 E HA -0.223 4.068 4.350 -0.099 0.000 0.197 148 E C 1.773 178.412 176.600 0.065 0.000 1.004 148 E CA 1.464 57.898 56.400 0.056 0.000 0.805 148 E CB -0.103 29.625 29.700 0.048 0.000 0.744 148 E HN 0.385 nan 8.360 nan 0.000 0.451 149 L N -0.582 120.707 121.223 0.111 0.000 2.610 149 L HA 0.128 4.409 4.340 -0.099 0.000 0.232 149 L C 1.382 178.351 176.870 0.165 0.000 1.149 149 L CA 0.468 55.408 54.840 0.167 0.000 0.872 149 L CB 0.111 42.289 42.059 0.198 0.000 0.992 149 L HN 0.498 nan 8.230 nan 0.000 0.447 150 G N -0.828 108.015 108.800 0.072 0.000 2.132 150 G HA2 -0.318 3.583 3.960 -0.099 0.000 0.228 150 G HA3 -0.318 3.583 3.960 -0.099 0.000 0.228 150 G C 0.111 174.846 174.900 -0.276 0.000 1.000 150 G CA -0.107 44.921 45.100 -0.119 0.000 0.693 150 G HN 0.430 nan 8.290 nan 0.000 0.515 151 Y N -0.833 119.442 120.300 -0.042 0.000 2.641 151 Y HA 0.330 4.812 4.550 -0.114 0.000 0.248 151 Y C 2.165 178.122 175.900 0.095 0.000 1.170 151 Y CA 0.470 58.542 58.100 -0.046 0.000 1.201 151 Y CB 0.556 38.869 38.460 -0.245 0.000 1.232 151 Y HN 0.373 nan 8.280 nan 0.000 0.537 152 Q N 0.796 120.726 119.800 0.217 0.000 2.123 152 Q HA 0.224 4.504 4.340 -0.099 0.000 0.199 152 Q C 0.926 176.984 176.000 0.097 0.000 0.966 152 Q CA 1.202 57.115 55.803 0.182 0.000 0.845 152 Q CB 0.187 28.989 28.738 0.106 0.000 0.907 152 Q HN 0.591 nan 8.270 nan 0.000 0.439 153 G N 0.000 108.831 108.800 0.052 0.000 5.446 153 G HA2 0.000 3.900 3.960 -0.099 0.000 0.244 153 G HA3 0.000 3.900 3.960 -0.099 0.000 0.244 153 G CA 0.000 45.112 45.100 0.020 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925