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 109m_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTVL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.298 176.300 -0.004 0.000 1.140 0 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 0 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 1 V N 2.014 121.920 119.914 -0.014 0.000 2.612 1 V HA 0.509 4.629 4.120 -0.000 0.000 0.301 1 V C -0.957 175.117 176.094 -0.034 0.000 1.059 1 V CA -0.564 61.739 62.300 0.005 0.000 0.886 1 V CB 1.995 33.827 31.823 0.014 0.000 1.007 1 V HN 0.715 nan 8.190 nan 0.000 0.426 2 L N 3.836 125.022 121.223 -0.063 0.000 2.395 2 L HA 0.557 4.896 4.340 -0.000 0.000 0.269 2 L C 0.950 177.761 176.870 -0.099 0.000 1.133 2 L CA 0.700 55.373 54.840 -0.277 0.000 0.812 2 L CB 1.704 43.181 42.059 -0.970 0.000 1.125 2 L HN 0.892 nan 8.230 nan 0.000 0.452 3 S N 0.476 116.107 115.700 -0.115 0.000 2.645 3 S HA 0.182 4.652 4.470 -0.000 0.000 0.266 3 S C 0.939 175.598 174.600 0.099 0.000 1.258 3 S CA -0.288 57.918 58.200 0.010 0.000 0.990 3 S CB 0.958 64.148 63.200 -0.016 0.000 0.967 3 S HN 0.627 nan 8.310 nan 0.000 0.556 4 E N 1.454 121.752 120.200 0.164 0.000 2.110 4 E HA -0.017 4.333 4.350 -0.000 0.000 0.193 4 E C 1.989 178.683 176.600 0.156 0.000 0.988 4 E CA 1.828 58.363 56.400 0.225 0.000 0.804 4 E CB -1.152 28.633 29.700 0.142 0.000 0.745 4 E HN 0.848 nan 8.360 nan 0.000 0.458 5 G N 0.175 109.017 108.800 0.070 0.000 2.422 5 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 5 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 5 G C 1.426 176.333 174.900 0.012 0.000 1.146 5 G CA 0.854 45.975 45.100 0.036 0.000 0.769 5 G HN 0.367 nan 8.290 nan 0.000 0.547 6 E N -0.448 119.720 120.200 -0.053 0.000 2.072 6 E HA -0.106 4.243 4.350 -0.000 0.000 0.191 6 E C 2.203 178.726 176.600 -0.128 0.000 0.985 6 E CA 0.655 56.965 56.400 -0.151 0.000 0.801 6 E CB -0.198 29.328 29.700 -0.289 0.000 0.750 6 E HN 0.701 nan 8.360 nan 0.000 0.452 7 W N 1.390 122.700 121.300 0.016 0.000 2.363 7 W HA -0.183 4.477 4.660 0.000 0.000 0.296 7 W C 2.550 179.092 176.519 0.038 0.000 1.212 7 W CA 0.300 57.658 57.345 0.021 0.000 1.260 7 W CB 0.041 29.510 29.460 0.015 0.000 1.131 7 W HN 0.068 nan 8.180 nan 0.000 0.530 8 Q N 0.253 120.206 119.800 0.255 0.000 2.124 8 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 8 Q C 2.219 178.319 176.000 0.166 0.000 0.977 8 Q CA 1.344 57.254 55.803 0.177 0.000 0.850 8 Q CB -0.947 27.855 28.738 0.107 0.000 0.901 8 Q HN 0.458 nan 8.270 nan 0.000 0.429 9 L N -0.339 120.958 121.223 0.123 0.000 2.046 9 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 9 L C 2.420 179.408 176.870 0.196 0.000 1.077 9 L CA 0.691 55.609 54.840 0.129 0.000 0.747 9 L CB -0.471 41.618 42.059 0.051 0.000 0.896 9 L HN 0.028 nan 8.230 nan 0.000 0.432 10 V N 0.144 120.167 119.914 0.182 0.000 2.307 10 V HA -0.276 3.844 4.120 -0.000 0.000 0.245 10 V C 2.294 178.553 176.094 0.274 0.000 1.045 10 V CA 1.647 64.081 62.300 0.222 0.000 1.024 10 V CB -0.336 31.606 31.823 0.198 0.000 0.651 10 V HN 0.354 nan 8.190 nan 0.000 0.449 11 L N -0.692 120.695 121.223 0.274 0.000 2.291 11 L HA -0.128 4.212 4.340 -0.000 0.000 0.214 11 L C 2.491 179.508 176.870 0.246 0.000 1.120 11 L CA 1.293 56.287 54.840 0.258 0.000 0.799 11 L CB -0.718 41.463 42.059 0.203 0.000 0.925 11 L HN 0.460 nan 8.230 nan 0.000 0.446 12 H N -0.370 118.781 119.070 0.134 0.000 2.333 12 H HA -0.136 4.420 4.556 -0.000 0.000 0.302 12 H C 2.120 177.477 175.328 0.049 0.000 1.075 12 H CA 1.827 57.924 56.048 0.082 0.000 1.348 12 H CB -0.013 29.793 29.762 0.072 0.000 1.393 12 H HN 0.022 nan 8.280 nan 0.000 0.509 13 V N 0.352 120.293 119.914 0.045 0.000 2.548 13 V HA -0.152 3.968 4.120 -0.000 0.000 0.249 13 V C 2.108 178.092 176.094 -0.182 0.000 1.055 13 V CA 1.627 63.853 62.300 -0.123 0.000 1.065 13 V CB -0.568 31.305 31.823 0.084 0.000 0.681 13 V HN 0.686 nan 8.190 nan 0.000 0.462 14 W N 0.412 121.619 121.300 -0.156 0.000 2.374 14 W HA -0.173 4.487 4.660 0.000 0.000 0.288 14 W C 2.290 178.686 176.519 -0.205 0.000 1.218 14 W CA 1.550 58.791 57.345 -0.173 0.000 1.245 14 W CB -0.222 29.194 29.460 -0.073 0.000 1.126 14 W HN 0.418 nan 8.180 nan 0.000 0.545 15 A N 0.802 123.569 122.820 -0.088 0.000 1.972 15 A HA -0.224 4.095 4.320 -0.000 0.000 0.219 15 A C 1.968 179.381 177.584 -0.285 0.000 1.169 15 A CA 1.643 53.593 52.037 -0.146 0.000 0.635 15 A CB -0.548 18.409 19.000 -0.071 0.000 0.810 15 A HN 0.079 nan 8.150 nan 0.000 0.446 16 K N -0.296 119.862 120.400 -0.403 0.000 2.031 16 K HA -0.004 4.316 4.320 -0.000 0.000 0.205 16 K C 1.980 178.282 176.600 -0.498 0.000 1.049 16 K CA 1.199 57.236 56.287 -0.417 0.000 0.939 16 K CB -1.222 30.914 32.500 -0.605 0.000 0.717 16 K HN 0.318 nan 8.250 nan 0.000 0.438 17 V N 2.307 121.715 119.914 -0.843 0.000 2.324 17 V HA -0.239 3.881 4.120 -0.000 0.000 0.250 17 V C 2.033 177.592 176.094 -0.893 0.000 1.060 17 V CA 1.811 63.341 62.300 -1.283 0.000 1.042 17 V CB -0.499 30.367 31.823 -1.594 0.000 0.650 17 V HN 0.404 nan 8.190 nan 0.000 0.450 18 E N -0.042 119.742 120.200 -0.692 0.000 2.401 18 E HA -0.125 4.225 4.350 -0.000 0.000 0.199 18 E C 2.153 178.625 176.600 -0.212 0.000 1.023 18 E CA 0.872 57.036 56.400 -0.395 0.000 0.859 18 E CB -0.235 29.306 29.700 -0.265 0.000 0.780 18 E HN 0.643 nan 8.360 nan 0.000 0.523 19 A N 1.313 124.022 122.820 -0.184 0.000 2.121 19 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 19 A C 0.972 178.536 177.584 -0.033 0.000 1.154 19 A CA 1.027 53.017 52.037 -0.079 0.000 0.679 19 A CB 0.272 19.244 19.000 -0.046 0.000 0.795 19 A HN 0.095 nan 8.150 nan 0.000 0.458 20 D N -1.396 118.997 120.400 -0.012 0.000 2.823 20 D HA 0.302 4.942 4.640 -0.000 0.000 0.255 20 D C 0.656 177.011 176.300 0.093 0.000 1.257 20 D CA -0.243 53.792 54.000 0.059 0.000 0.803 20 D CB 0.327 41.188 40.800 0.101 0.000 1.384 20 D HN -0.125 nan 8.370 nan 0.000 0.541 21 V N 1.504 121.404 119.914 -0.025 0.000 2.343 21 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 21 V C 2.582 178.676 176.094 -0.000 0.000 1.051 21 V CA 2.184 64.453 62.300 -0.052 0.000 1.036 21 V CB -0.661 31.123 31.823 -0.064 0.000 0.654 21 V HN 0.555 nan 8.190 nan 0.000 0.451 22 A N 0.566 123.385 122.820 -0.002 0.000 1.902 22 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 22 A C 2.416 179.985 177.584 -0.025 0.000 1.181 22 A CA 1.963 53.993 52.037 -0.011 0.000 0.623 22 A CB -1.187 17.806 19.000 -0.012 0.000 0.818 22 A HN 0.523 nan 8.150 nan 0.000 0.443 23 G N -1.283 107.499 108.800 -0.030 0.000 2.404 23 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.215 23 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.215 23 G C 1.385 176.198 174.900 -0.144 0.000 1.174 23 G CA 1.245 46.286 45.100 -0.098 0.000 0.780 23 G HN 0.677 nan 8.290 nan 0.000 0.537 24 H N 0.199 119.204 119.070 -0.109 0.000 2.353 24 H HA 0.036 4.591 4.556 -0.000 0.000 0.300 24 H C 2.825 178.091 175.328 -0.103 0.000 1.090 24 H CA 1.337 57.314 56.048 -0.118 0.000 1.327 24 H CB -0.337 29.322 29.762 -0.172 0.000 1.383 24 H HN 0.355 nan 8.280 nan 0.000 0.508 25 G N 0.114 108.926 108.800 0.021 0.000 2.440 25 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 25 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 25 G C 1.508 176.363 174.900 -0.075 0.000 1.154 25 G CA 0.771 45.856 45.100 -0.024 0.000 0.767 25 G HN 0.400 nan 8.290 nan 0.000 0.552 26 Q N -0.047 119.702 119.800 -0.085 0.000 2.050 26 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 26 Q C 2.342 178.266 176.000 -0.126 0.000 0.980 26 Q CA 1.462 57.198 55.803 -0.113 0.000 0.840 26 Q CB -0.120 28.558 28.738 -0.099 0.000 0.898 26 Q HN 0.327 nan 8.270 nan 0.000 0.424 27 D N 0.446 120.777 120.400 -0.116 0.000 2.123 27 D HA -0.154 4.486 4.640 -0.000 0.000 0.196 27 D C 1.791 178.034 176.300 -0.095 0.000 0.992 27 D CA 1.059 54.995 54.000 -0.107 0.000 0.833 27 D CB -0.161 40.565 40.800 -0.123 0.000 0.954 27 D HN 0.241 nan 8.370 nan 0.000 0.455 28 I N 0.290 120.812 120.570 -0.081 0.000 2.202 28 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 28 I C 2.388 178.392 176.117 -0.188 0.000 1.091 28 I CA 0.651 61.906 61.300 -0.074 0.000 1.368 28 I CB -0.091 37.901 38.000 -0.013 0.000 1.058 28 I HN -0.007 nan 8.210 nan 0.000 0.410 29 L N 0.211 121.264 121.223 -0.283 0.000 2.093 29 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 29 L C 2.526 178.960 176.870 -0.727 0.000 1.085 29 L CA 1.461 55.934 54.840 -0.612 0.000 0.755 29 L CB -0.432 41.280 42.059 -0.577 0.000 0.904 29 L HN 0.248 nan 8.230 nan 0.000 0.435 30 I N -0.338 120.020 120.570 -0.354 0.000 2.252 30 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 30 I C 2.819 178.839 176.117 -0.161 0.000 1.102 30 I CA 0.765 61.951 61.300 -0.189 0.000 1.385 30 I CB -0.245 37.689 38.000 -0.110 0.000 1.064 30 I HN 0.249 nan 8.210 nan 0.000 0.414 31 R N 1.680 122.079 120.500 -0.169 0.000 2.083 31 R HA -0.207 4.133 4.340 -0.000 0.000 0.237 31 R C 2.111 178.327 176.300 -0.140 0.000 1.137 31 R CA 1.838 57.847 56.100 -0.153 0.000 0.951 31 R CB -1.188 29.035 30.300 -0.127 0.000 0.851 31 R HN 0.294 nan 8.270 nan 0.000 0.434 32 L N -0.183 120.938 121.223 -0.170 0.000 2.017 32 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 32 L C 1.966 178.856 176.870 0.033 0.000 1.073 32 L CA 1.820 56.612 54.840 -0.080 0.000 0.745 32 L CB -0.739 41.208 42.059 -0.187 0.000 0.894 32 L HN 0.131 nan 8.230 nan 0.000 0.432 33 F N 0.194 120.127 119.950 -0.029 0.000 2.216 33 F HA -0.111 4.416 4.527 -0.001 0.000 0.300 33 F C 2.418 178.174 175.800 -0.074 0.000 1.085 33 F CA 0.975 58.948 58.000 -0.046 0.000 1.326 33 F CB -0.990 37.960 39.000 -0.083 0.000 1.027 33 F HN 0.148 nan 8.300 nan 0.000 0.497 34 K N -0.437 120.002 120.400 0.066 0.000 2.098 34 K HA -0.017 4.303 4.320 -0.000 0.000 0.203 34 K C 2.210 178.732 176.600 -0.129 0.000 1.051 34 K CA 1.222 57.489 56.287 -0.033 0.000 0.957 34 K CB -0.293 32.168 32.500 -0.066 0.000 0.738 34 K HN 0.083 nan 8.250 nan 0.000 0.447 35 S N 0.044 115.616 115.700 -0.213 0.000 2.406 35 S HA -0.060 4.410 4.470 -0.000 0.000 0.228 35 S C 0.454 174.596 174.600 -0.763 0.000 1.020 35 S CA 0.826 58.736 58.200 -0.484 0.000 0.965 35 S CB -0.043 62.824 63.200 -0.555 0.000 0.798 35 S HN 0.314 nan 8.310 nan 0.000 0.488 36 H N -0.572 118.393 119.070 -0.175 0.000 2.488 36 H HA 0.242 4.798 4.556 -0.000 0.000 0.237 36 H C -2.463 172.822 175.328 -0.071 0.000 1.395 36 H CA -1.611 54.298 56.048 -0.231 0.000 1.491 36 H CB 0.857 30.329 29.762 -0.484 0.000 1.567 36 H HN 0.122 nan 8.280 nan 0.000 0.508 37 P HA -0.223 nan 4.420 nan 0.000 0.220 37 P C 1.773 179.104 177.300 0.052 0.000 1.144 37 P CA 1.230 64.355 63.100 0.041 0.000 0.800 37 P CB 0.416 32.119 31.700 0.005 0.000 0.772 38 E N -0.367 119.869 120.200 0.061 0.000 2.150 38 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 38 E C 1.546 178.186 176.600 0.067 0.000 0.985 38 E CA 2.039 58.492 56.400 0.087 0.000 0.814 38 E CB -1.688 28.103 29.700 0.152 0.000 0.752 38 E HN 0.313 nan 8.360 nan 0.000 0.466 39 T N -0.087 114.452 114.554 -0.024 0.000 2.881 39 T HA -0.121 4.229 4.350 -0.000 0.000 0.270 39 T C 1.969 176.857 174.700 0.313 0.000 1.068 39 T CA 1.006 63.127 62.100 0.036 0.000 1.131 39 T CB -0.368 68.579 68.868 0.132 0.000 0.871 39 T HN 0.123 nan 8.240 nan 0.000 0.479 40 L N 1.563 122.861 121.223 0.124 0.000 2.201 40 L HA 0.095 4.435 4.340 -0.000 0.000 0.212 40 L C 2.329 179.242 176.870 0.071 0.000 1.105 40 L CA 1.515 56.255 54.840 -0.168 0.000 0.775 40 L CB -0.766 41.035 42.059 -0.431 0.000 0.913 40 L HN 0.317 nan 8.230 nan 0.000 0.440 41 E N -0.734 119.525 120.200 0.099 0.000 2.265 41 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 41 E C 1.572 178.227 176.600 0.092 0.000 0.996 41 E CA 0.659 57.115 56.400 0.094 0.000 0.832 41 E CB -0.025 29.738 29.700 0.106 0.000 0.756 41 E HN 0.364 nan 8.360 nan 0.000 0.491 42 K N 0.146 120.613 120.400 0.113 0.000 2.486 42 K HA 0.011 4.331 4.320 -0.000 0.000 0.194 42 K C -0.123 176.279 176.600 -0.330 0.000 1.033 42 K CA 0.424 56.661 56.287 -0.083 0.000 1.004 42 K CB 0.113 32.550 32.500 -0.106 0.000 0.798 42 K HN 0.072 nan 8.250 nan 0.000 0.495 43 F N 1.484 121.413 119.950 -0.034 0.000 2.293 43 F HA 0.160 4.687 4.527 -0.000 0.000 0.370 43 F C 0.984 176.685 175.800 -0.166 0.000 1.090 43 F CA -0.801 57.125 58.000 -0.124 0.000 1.133 43 F CB 1.098 40.065 39.000 -0.054 0.000 1.360 43 F HN -0.155 nan 8.300 nan 0.000 0.489 44 D N 1.288 121.647 120.400 -0.068 0.000 2.221 44 D HA -0.134 4.506 4.640 -0.000 0.000 0.204 44 D C 2.119 178.359 176.300 -0.099 0.000 0.982 44 D CA 1.187 55.148 54.000 -0.065 0.000 0.857 44 D CB 0.082 40.833 40.800 -0.081 0.000 0.934 44 D HN 0.498 nan 8.370 nan 0.000 0.475 45 R N -0.653 119.687 120.500 -0.267 0.000 2.115 45 R HA -0.023 4.317 4.340 -0.000 0.000 0.226 45 R C 1.206 177.342 176.300 -0.274 0.000 1.100 45 R CA 0.723 56.563 56.100 -0.432 0.000 0.980 45 R CB 0.047 29.825 30.300 -0.870 0.000 0.875 45 R HN 0.224 nan 8.270 nan 0.000 0.445 46 F N -0.416 119.615 119.950 0.136 0.000 2.724 46 F HA 0.268 4.795 4.527 -0.001 0.000 0.306 46 F C 1.631 177.335 175.800 -0.159 0.000 1.100 46 F CA -0.530 57.446 58.000 -0.040 0.000 1.255 46 F CB -0.050 38.809 39.000 -0.235 0.000 1.072 46 F HN -0.263 nan 8.300 nan 0.000 0.589 47 K N 0.616 121.089 120.400 0.122 0.000 2.189 47 K HA -0.252 4.068 4.320 -0.000 0.000 0.207 47 K C 2.068 178.682 176.600 0.023 0.000 1.046 47 K CA 1.998 58.314 56.287 0.049 0.000 0.928 47 K CB -0.424 32.124 32.500 0.079 0.000 0.720 47 K HN 0.469 nan 8.250 nan 0.000 0.458 48 H N 0.151 119.226 119.070 0.009 0.000 2.495 48 H HA 0.010 4.566 4.556 -0.000 0.000 0.287 48 H C 0.408 175.740 175.328 0.007 0.000 1.033 48 H CA 0.177 56.230 56.048 0.008 0.000 1.307 48 H CB -0.776 28.994 29.762 0.013 0.000 1.401 48 H HN 0.065 nan 8.280 nan 0.000 0.555 49 L N 2.270 123.123 121.223 -0.617 0.000 2.584 49 L HA -0.032 4.308 4.340 -0.000 0.000 0.272 49 L C 1.239 178.008 176.870 -0.169 0.000 1.195 49 L CA 0.291 54.905 54.840 -0.375 0.000 0.920 49 L CB 0.580 42.432 42.059 -0.344 0.000 1.173 49 L HN 0.193 nan 8.230 nan 0.000 0.489 50 K N 1.094 121.436 120.400 -0.096 0.000 2.242 50 K HA 0.067 4.387 4.320 -0.000 0.000 0.200 50 K C 0.701 177.275 176.600 -0.045 0.000 1.050 50 K CA 0.688 56.944 56.287 -0.052 0.000 0.981 50 K CB 0.355 32.841 32.500 -0.023 0.000 0.795 50 K HN 0.801 nan 8.250 nan 0.000 0.477 51 T N -2.624 111.902 114.554 -0.046 0.000 2.887 51 T HA 0.192 4.542 4.350 -0.000 0.000 0.292 51 T C 0.751 175.428 174.700 -0.038 0.000 1.087 51 T CA -0.920 61.159 62.100 -0.035 0.000 1.009 51 T CB 2.274 71.126 68.868 -0.027 0.000 1.203 51 T HN 0.080 nan 8.240 nan 0.000 0.518 52 E N 0.340 120.521 120.200 -0.032 0.000 2.153 52 E HA -0.085 4.265 4.350 -0.000 0.000 0.194 52 E C 2.193 178.771 176.600 -0.037 0.000 0.988 52 E CA 1.229 57.610 56.400 -0.033 0.000 0.811 52 E CB -0.520 29.160 29.700 -0.034 0.000 0.746 52 E HN 0.747 nan 8.360 nan 0.000 0.466 53 A N 1.168 123.969 122.820 -0.032 0.000 1.908 53 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 53 A C 1.957 179.523 177.584 -0.030 0.000 1.181 53 A CA 1.749 53.768 52.037 -0.029 0.000 0.627 53 A CB -0.530 18.457 19.000 -0.022 0.000 0.818 53 A HN 0.354 nan 8.150 nan 0.000 0.445 54 E N -0.810 119.371 120.200 -0.032 0.000 2.106 54 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 54 E C 2.099 178.668 176.600 -0.051 0.000 0.984 54 E CA 1.346 57.725 56.400 -0.034 0.000 0.806 54 E CB -0.251 29.424 29.700 -0.043 0.000 0.750 54 E HN 0.668 nan 8.360 nan 0.000 0.458 55 M N 0.510 120.071 119.600 -0.064 0.000 2.117 55 M HA -0.182 4.298 4.480 -0.000 0.000 0.262 55 M C 2.140 178.393 176.300 -0.077 0.000 1.065 55 M CA 1.486 56.739 55.300 -0.080 0.000 1.114 55 M CB -0.115 32.456 32.600 -0.047 0.000 1.361 55 M HN -0.077 nan 8.290 nan 0.000 0.408 56 K N 0.073 120.438 120.400 -0.059 0.000 2.147 56 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 56 K C 1.854 178.428 176.600 -0.044 0.000 1.049 56 K CA 1.332 57.586 56.287 -0.056 0.000 0.936 56 K CB -0.141 32.330 32.500 -0.049 0.000 0.722 56 K HN 0.299 nan 8.250 nan 0.000 0.446 57 A N 0.776 123.577 122.820 -0.032 0.000 2.169 57 A HA 0.003 4.322 4.320 -0.000 0.000 0.212 57 A C 1.028 178.610 177.584 -0.004 0.000 1.153 57 A CA 0.104 52.132 52.037 -0.015 0.000 0.756 57 A CB 0.078 19.074 19.000 -0.006 0.000 0.813 57 A HN 0.160 nan 8.150 nan 0.000 0.471 58 S N 0.084 115.775 115.700 -0.015 0.000 2.465 58 S HA 0.158 4.627 4.470 -0.000 0.000 0.280 58 S C 0.876 175.481 174.600 0.008 0.000 1.232 58 S CA -0.096 58.110 58.200 0.010 0.000 1.066 58 S CB 0.695 63.885 63.200 -0.017 0.000 0.929 58 S HN 0.431 nan 8.310 nan 0.000 0.494 59 E N 3.815 124.041 120.200 0.044 0.000 2.152 59 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 59 E C 1.056 177.703 176.600 0.079 0.000 0.983 59 E CA 1.394 57.822 56.400 0.046 0.000 0.818 59 E CB -0.020 29.711 29.700 0.051 0.000 0.758 59 E HN 0.777 nan 8.360 nan 0.000 0.467 60 D N -0.171 120.313 120.400 0.139 0.000 2.117 60 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 60 D C 1.903 178.340 176.300 0.228 0.000 0.987 60 D CA 0.729 54.882 54.000 0.256 0.000 0.829 60 D CB -0.193 40.857 40.800 0.416 0.000 0.961 60 D HN 0.210 nan 8.370 nan 0.000 0.460 61 L N 0.542 121.720 121.223 -0.075 0.000 2.046 61 L HA -0.187 4.152 4.340 -0.000 0.000 0.208 61 L C 2.192 178.973 176.870 -0.148 0.000 1.077 61 L CA 1.475 56.020 54.840 -0.491 0.000 0.747 61 L CB -0.103 41.569 42.059 -0.645 0.000 0.896 61 L HN -0.060 nan 8.230 nan 0.000 0.432 62 K N -0.145 120.214 120.400 -0.068 0.000 2.057 62 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 62 K C 2.113 178.726 176.600 0.022 0.000 1.049 62 K CA 1.458 57.727 56.287 -0.031 0.000 0.931 62 K CB 0.021 32.507 32.500 -0.022 0.000 0.714 62 K HN 0.286 nan 8.250 nan 0.000 0.440 63 K N -0.665 119.779 120.400 0.074 0.000 2.057 63 K HA -0.197 4.122 4.320 -0.000 0.000 0.207 63 K C 2.188 178.869 176.600 0.135 0.000 1.049 63 K CA 1.615 57.964 56.287 0.103 0.000 0.931 63 K CB -0.301 32.279 32.500 0.133 0.000 0.714 63 K HN 0.295 nan 8.250 nan 0.000 0.440 64 H N 0.277 119.416 119.070 0.116 0.000 2.389 64 H HA -0.043 4.512 4.556 -0.001 0.000 0.299 64 H C 1.973 177.362 175.328 0.100 0.000 1.081 64 H CA 1.720 57.865 56.048 0.162 0.000 1.345 64 H CB -0.395 29.543 29.762 0.293 0.000 1.393 64 H HN 0.274 nan 8.280 nan 0.000 0.520 65 G N -0.428 108.371 108.800 -0.002 0.000 2.422 65 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 65 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 65 G C 1.818 176.688 174.900 -0.050 0.000 1.146 65 G CA 1.089 46.155 45.100 -0.056 0.000 0.769 65 G HN 0.374 nan 8.290 nan 0.000 0.547 66 V N 0.894 120.794 119.914 -0.024 0.000 2.358 66 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 66 V C 3.147 179.233 176.094 -0.013 0.000 1.047 66 V CA 2.296 64.592 62.300 -0.007 0.000 1.035 66 V CB -0.863 30.966 31.823 0.010 0.000 0.658 66 V HN 0.379 nan 8.190 nan 0.000 0.452 67 T N 0.071 114.599 114.554 -0.044 0.000 2.720 67 T HA -0.176 4.173 4.350 -0.000 0.000 0.268 67 T C 1.940 176.599 174.700 -0.068 0.000 1.037 67 T CA 1.736 63.806 62.100 -0.049 0.000 1.144 67 T CB -0.239 68.587 68.868 -0.070 0.000 0.864 67 T HN 0.284 nan 8.240 nan 0.000 0.444 68 V N 1.417 121.240 119.914 -0.151 0.000 2.307 68 V HA -0.080 4.040 4.120 -0.000 0.000 0.245 68 V C 2.498 178.602 176.094 0.017 0.000 1.045 68 V CA 1.415 63.676 62.300 -0.065 0.000 1.024 68 V CB -0.618 31.163 31.823 -0.070 0.000 0.651 68 V HN 0.441 nan 8.190 nan 0.000 0.449 69 L N -0.359 120.894 121.223 0.050 0.000 2.141 69 L HA -0.137 4.202 4.340 -0.000 0.000 0.209 69 L C 2.584 179.578 176.870 0.206 0.000 1.094 69 L CA 1.685 56.627 54.840 0.170 0.000 0.763 69 L CB -0.932 41.214 42.059 0.145 0.000 0.908 69 L HN 0.390 nan 8.230 nan 0.000 0.437 70 T N 0.005 114.625 114.554 0.109 0.000 2.777 70 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 70 T C 2.037 176.776 174.700 0.065 0.000 1.040 70 T CA 1.268 63.428 62.100 0.100 0.000 1.141 70 T CB -0.124 68.780 68.868 0.061 0.000 0.868 70 T HN 0.434 nan 8.240 nan 0.000 0.444 71 A N 1.330 124.172 122.820 0.036 0.000 1.877 71 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 71 A C 2.238 179.787 177.584 -0.060 0.000 1.186 71 A CA 1.247 53.289 52.037 0.008 0.000 0.620 71 A CB -0.810 18.205 19.000 0.026 0.000 0.822 71 A HN 0.401 nan 8.150 nan 0.000 0.443 72 L N 0.185 121.349 121.223 -0.099 0.000 2.046 72 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 72 L C 2.376 179.021 176.870 -0.375 0.000 1.077 72 L CA 2.316 56.984 54.840 -0.287 0.000 0.747 72 L CB -1.089 40.794 42.059 -0.293 0.000 0.896 72 L HN 0.296 nan 8.230 nan 0.000 0.432 73 G N -1.008 107.671 108.800 -0.202 0.000 2.442 73 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.219 73 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.219 73 G C 1.587 176.377 174.900 -0.183 0.000 1.141 73 G CA 0.787 45.737 45.100 -0.248 0.000 0.763 73 G HN 0.636 nan 8.290 nan 0.000 0.554 74 A N 0.395 123.166 122.820 -0.081 0.000 1.969 74 A HA 0.132 4.452 4.320 -0.000 0.000 0.218 74 A C 2.371 179.906 177.584 -0.082 0.000 1.169 74 A CA 1.051 53.056 52.037 -0.054 0.000 0.635 74 A CB -0.253 18.740 19.000 -0.012 0.000 0.810 74 A HN 0.393 nan 8.150 nan 0.000 0.445 75 I N -0.444 120.053 120.570 -0.121 0.000 2.233 75 I HA -0.217 3.953 4.170 -0.000 0.000 0.243 75 I C 2.314 178.373 176.117 -0.096 0.000 1.093 75 I CA 0.972 62.222 61.300 -0.082 0.000 1.380 75 I CB -0.283 37.632 38.000 -0.141 0.000 1.067 75 I HN 0.279 nan 8.210 nan 0.000 0.413 76 L N 0.468 121.553 121.223 -0.230 0.000 2.042 76 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 76 L C 2.374 179.100 176.870 -0.239 0.000 1.076 76 L CA 1.519 56.238 54.840 -0.202 0.000 0.749 76 L CB -0.611 41.193 42.059 -0.424 0.000 0.893 76 L HN 0.179 nan 8.230 nan 0.000 0.432 77 K N -0.200 120.070 120.400 -0.216 0.000 2.360 77 K HA -0.116 4.204 4.320 -0.000 0.000 0.201 77 K C 1.770 178.240 176.600 -0.216 0.000 1.046 77 K CA 0.634 56.815 56.287 -0.176 0.000 0.945 77 K CB 0.080 32.524 32.500 -0.093 0.000 0.750 77 K HN 0.107 nan 8.250 nan 0.000 0.464 78 K N 0.855 121.131 120.400 -0.207 0.000 2.432 78 K HA -0.001 4.318 4.320 -0.000 0.000 0.196 78 K C 0.030 176.427 176.600 -0.338 0.000 1.038 78 K CA 0.400 56.582 56.287 -0.176 0.000 0.986 78 K CB 0.085 32.554 32.500 -0.051 0.000 0.782 78 K HN 0.068 nan 8.250 nan 0.000 0.485 79 K N -0.063 119.875 120.400 -0.769 0.000 3.156 79 K HA -0.262 4.057 4.320 -0.000 0.000 0.266 79 K C 0.694 176.696 176.600 -0.998 0.000 0.966 79 K CA 0.316 55.575 56.287 -1.714 0.000 0.719 79 K CB -1.801 29.851 32.500 -1.413 0.000 1.333 79 K HN 0.509 nan 8.250 nan 0.000 0.468 80 G N -0.556 107.915 108.800 -0.549 0.000 2.254 80 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.225 80 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.225 80 G C -0.139 174.296 174.900 -0.775 0.000 1.003 80 G CA 0.222 45.050 45.100 -0.453 0.000 0.622 80 G HN 0.550 nan 8.290 nan 0.000 0.507 81 H N 1.232 120.077 119.070 -0.374 0.000 2.553 81 H HA 0.460 5.016 4.556 0.000 0.000 0.222 81 H C 1.293 176.527 175.328 -0.157 0.000 1.779 81 H CA 0.349 56.248 56.048 -0.250 0.000 1.241 81 H CB -0.530 29.134 29.762 -0.164 0.000 1.647 81 H HN 0.768 nan 8.280 nan 0.000 0.523 82 H N -0.003 119.085 119.070 0.029 0.000 2.592 82 H HA 0.062 4.617 4.556 -0.001 0.000 0.279 82 H C 0.923 176.273 175.328 0.035 0.000 1.089 82 H CA -0.118 55.946 56.048 0.026 0.000 1.150 82 H CB 0.632 30.411 29.762 0.028 0.000 1.575 82 H HN 0.444 nan 8.280 nan 0.000 0.547 83 E N 2.118 122.459 120.200 0.236 0.000 2.086 83 E HA -0.260 4.089 4.350 -0.000 0.000 0.200 83 E C 2.049 178.717 176.600 0.115 0.000 1.012 83 E CA 1.465 57.968 56.400 0.171 0.000 0.812 83 E CB -0.624 29.133 29.700 0.096 0.000 0.743 83 E HN 0.499 nan 8.360 nan 0.000 0.453 84 A N 1.515 124.390 122.820 0.091 0.000 1.908 84 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 84 A C 2.082 179.705 177.584 0.065 0.000 1.181 84 A CA 1.963 54.039 52.037 0.065 0.000 0.627 84 A CB -0.520 18.510 19.000 0.050 0.000 0.818 84 A HN 0.266 nan 8.150 nan 0.000 0.445 85 E N -0.609 119.638 120.200 0.078 0.000 2.106 85 E HA -0.076 4.273 4.350 -0.000 0.000 0.192 85 E C 1.779 178.413 176.600 0.057 0.000 0.984 85 E CA 0.674 57.112 56.400 0.065 0.000 0.806 85 E CB -0.264 29.475 29.700 0.064 0.000 0.750 85 E HN 0.448 nan 8.360 nan 0.000 0.458 86 L N 0.836 122.091 121.223 0.054 0.000 2.156 86 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 86 L C 1.790 178.677 176.870 0.027 0.000 1.095 86 L CA 1.545 56.393 54.840 0.014 0.000 0.770 86 L CB -0.211 41.826 42.059 -0.037 0.000 0.914 86 L HN -0.016 nan 8.230 nan 0.000 0.439 87 K N -0.212 120.215 120.400 0.044 0.000 2.015 87 K HA -0.190 4.130 4.320 -0.000 0.000 0.216 87 K C -0.434 176.198 176.600 0.053 0.000 1.052 87 K CA 2.181 58.496 56.287 0.046 0.000 0.937 87 K CB -1.358 31.169 32.500 0.044 0.000 0.719 87 K HN 0.341 nan 8.250 nan 0.000 0.446 88 P HA -0.151 nan 4.420 nan 0.000 0.219 88 P C 1.474 178.836 177.300 0.102 0.000 1.150 88 P CA 1.060 64.201 63.100 0.068 0.000 0.814 88 P CB 0.104 31.844 31.700 0.067 0.000 0.787 89 L N 0.221 121.505 121.223 0.101 0.000 2.027 89 L HA -0.041 4.299 4.340 -0.000 0.000 0.206 89 L C 2.619 179.579 176.870 0.149 0.000 1.074 89 L CA 1.940 56.851 54.840 0.118 0.000 0.745 89 L CB -1.248 40.829 42.059 0.030 0.000 0.898 89 L HN -0.105 nan 8.230 nan 0.000 0.433 90 A N -1.094 121.787 122.820 0.102 0.000 1.902 90 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 90 A C 2.288 179.979 177.584 0.179 0.000 1.181 90 A CA 1.882 54.030 52.037 0.185 0.000 0.623 90 A CB -0.725 18.350 19.000 0.124 0.000 0.818 90 A HN 0.636 nan 8.150 nan 0.000 0.443 91 Q N 0.335 120.189 119.800 0.091 0.000 2.020 91 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 91 Q C 2.313 178.280 176.000 -0.054 0.000 0.982 91 Q CA 2.593 58.403 55.803 0.011 0.000 0.838 91 Q CB -0.231 28.509 28.738 0.003 0.000 0.899 91 Q HN 0.779 nan 8.270 nan 0.000 0.423 92 S N -0.706 114.990 115.700 -0.007 0.000 2.368 92 S HA -0.183 4.287 4.470 -0.000 0.000 0.224 92 S C 1.562 175.941 174.600 -0.369 0.000 1.029 92 S CA 1.348 59.427 58.200 -0.201 0.000 0.988 92 S CB -0.592 62.558 63.200 -0.084 0.000 0.838 92 S HN 0.532 nan 8.310 nan 0.000 0.462 93 H N 1.640 120.660 119.070 -0.084 0.000 2.462 93 H HA 0.437 4.992 4.556 -0.001 0.000 0.292 93 H C 2.339 177.498 175.328 -0.282 0.000 1.049 93 H CA 0.955 57.016 56.048 0.022 0.000 1.334 93 H CB -0.467 29.449 29.762 0.257 0.000 1.404 93 H HN 0.596 nan 8.280 nan 0.000 0.544 94 A N -0.409 122.192 122.820 -0.366 0.000 1.887 94 A HA -0.048 4.272 4.320 -0.000 0.000 0.212 94 A C 2.197 179.260 177.584 -0.867 0.000 1.198 94 A CA 1.579 52.981 52.037 -1.059 0.000 0.628 94 A CB -0.383 18.063 19.000 -0.924 0.000 0.847 94 A HN 0.384 nan 8.150 nan 0.000 0.449 95 T N -1.021 113.246 114.554 -0.479 0.000 3.010 95 T HA 0.056 4.405 4.350 -0.000 0.000 0.252 95 T C 1.954 176.465 174.700 -0.315 0.000 1.047 95 T CA 1.227 63.123 62.100 -0.340 0.000 1.140 95 T CB 0.088 68.826 68.868 -0.217 0.000 0.885 95 T HN 0.418 nan 8.240 nan 0.000 0.464 96 K N 0.033 120.193 120.400 -0.400 0.000 2.108 96 K HA -0.015 4.305 4.320 -0.000 0.000 0.204 96 K C 2.175 178.570 176.600 -0.343 0.000 1.036 96 K CA 0.605 56.653 56.287 -0.398 0.000 0.965 96 K CB 0.060 32.240 32.500 -0.533 0.000 0.804 96 K HN 0.292 nan 8.250 nan 0.000 0.454 97 H N 0.639 119.550 119.070 -0.264 0.000 2.448 97 H HA 0.119 4.675 4.556 -0.001 0.000 0.292 97 H C 0.123 175.303 175.328 -0.247 0.000 1.035 97 H CA 0.618 56.496 56.048 -0.282 0.000 1.349 97 H CB 0.088 29.616 29.762 -0.391 0.000 1.425 97 H HN 0.082 nan 8.280 nan 0.000 0.539 98 K N 0.550 120.799 120.400 -0.252 0.000 3.898 98 K HA -0.105 4.215 4.320 -0.000 0.000 0.282 98 K C -1.257 175.270 176.600 -0.121 0.000 1.014 98 K CA 0.024 56.115 56.287 -0.327 0.000 0.848 98 K CB -1.030 31.381 32.500 -0.148 0.000 1.469 98 K HN 0.138 nan 8.250 nan 0.000 0.446 99 I N 2.611 123.133 120.570 -0.080 0.000 2.328 99 I HA 0.250 4.419 4.170 -0.000 0.000 0.287 99 I C -1.727 174.527 176.117 0.229 0.000 1.012 99 I CA -2.682 58.687 61.300 0.115 0.000 1.195 99 I CB 0.568 38.753 38.000 0.308 0.000 1.350 99 I HN 0.090 nan 8.210 nan 0.000 0.464 100 P HA 0.149 nan 4.420 nan 0.000 0.272 100 P C 1.171 178.501 177.300 0.051 0.000 1.223 100 P CA -0.352 62.767 63.100 0.030 0.000 0.784 100 P CB 1.550 33.074 31.700 -0.293 0.000 0.923 101 I N 1.309 121.931 120.570 0.088 0.000 2.315 101 I HA -0.239 3.931 4.170 -0.000 0.000 0.251 101 I C 2.221 178.272 176.117 -0.109 0.000 1.125 101 I CA 1.747 63.032 61.300 -0.025 0.000 1.392 101 I CB -1.302 36.661 38.000 -0.062 0.000 1.065 101 I HN 0.457 nan 8.210 nan 0.000 0.424 102 K N 1.042 121.335 120.400 -0.178 0.000 2.103 102 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 102 K C 2.067 178.306 176.600 -0.603 0.000 1.048 102 K CA 1.664 57.734 56.287 -0.362 0.000 0.930 102 K CB -0.396 31.928 32.500 -0.293 0.000 0.716 102 K HN 0.158 nan 8.250 nan 0.000 0.444 103 Y N 0.507 120.528 120.300 -0.464 0.000 2.314 103 Y HA -0.006 4.544 4.550 -0.000 0.000 0.293 103 Y C 1.888 177.735 175.900 -0.089 0.000 1.129 103 Y CA 0.594 58.523 58.100 -0.284 0.000 1.201 103 Y CB -0.435 38.065 38.460 0.067 0.000 0.999 103 Y HN 0.002 nan 8.280 nan 0.000 0.541 104 L N -0.553 120.732 121.223 0.103 0.000 2.156 104 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 104 L C 2.126 179.046 176.870 0.083 0.000 1.095 104 L CA 1.090 56.006 54.840 0.127 0.000 0.770 104 L CB -0.384 41.710 42.059 0.058 0.000 0.914 104 L HN 0.159 nan 8.230 nan 0.000 0.439 105 E N -0.219 119.956 120.200 -0.042 0.000 2.072 105 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 105 E C 2.139 178.814 176.600 0.125 0.000 0.985 105 E CA 1.079 57.477 56.400 -0.004 0.000 0.801 105 E CB -0.043 29.605 29.700 -0.087 0.000 0.750 105 E HN 0.302 nan 8.360 nan 0.000 0.452 106 F N 0.764 120.714 119.950 -0.000 0.000 2.134 106 F HA -0.146 4.380 4.527 -0.001 0.000 0.299 106 F C 2.291 178.113 175.800 0.036 0.000 1.097 106 F CA 0.602 58.534 58.000 -0.114 0.000 1.264 106 F CB -0.804 37.946 39.000 -0.417 0.000 1.001 106 F HN 0.039 nan 8.300 nan 0.000 0.479 107 I N -0.861 119.867 120.570 0.262 0.000 2.394 107 I HA -0.255 3.915 4.170 -0.000 0.000 0.251 107 I C 2.208 178.428 176.117 0.172 0.000 1.136 107 I CA 0.906 62.323 61.300 0.196 0.000 1.425 107 I CB -0.198 37.917 38.000 0.191 0.000 1.079 107 I HN 0.001 nan 8.210 nan 0.000 0.425 108 S N 0.397 116.204 115.700 0.178 0.000 2.368 108 S HA -0.266 4.204 4.470 -0.000 0.000 0.225 108 S C 1.814 176.517 174.600 0.171 0.000 1.030 108 S CA 1.716 60.012 58.200 0.161 0.000 0.999 108 S CB -0.284 63.009 63.200 0.154 0.000 0.844 108 S HN 0.566 nan 8.310 nan 0.000 0.459 109 E N 1.286 121.601 120.200 0.192 0.000 2.077 109 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 109 E C 2.109 178.825 176.600 0.194 0.000 0.989 109 E CA 1.005 57.525 56.400 0.200 0.000 0.800 109 E CB -0.258 29.585 29.700 0.237 0.000 0.746 109 E HN 0.473 nan 8.360 nan 0.000 0.452 110 A N 0.996 123.918 122.820 0.170 0.000 1.902 110 A HA -0.140 4.179 4.320 -0.000 0.000 0.217 110 A C 2.156 179.826 177.584 0.143 0.000 1.181 110 A CA 1.252 53.364 52.037 0.126 0.000 0.623 110 A CB -0.563 18.480 19.000 0.072 0.000 0.818 110 A HN 0.343 nan 8.150 nan 0.000 0.443 111 I N -0.427 120.227 120.570 0.140 0.000 2.179 111 I HA -0.250 3.919 4.170 -0.000 0.000 0.242 111 I C 2.285 178.478 176.117 0.126 0.000 1.088 111 I CA 1.306 62.686 61.300 0.134 0.000 1.357 111 I CB -0.286 37.802 38.000 0.147 0.000 1.051 111 I HN 0.295 nan 8.210 nan 0.000 0.409 112 I N -0.012 120.667 120.570 0.181 0.000 2.226 112 I HA -0.344 3.826 4.170 -0.000 0.000 0.245 112 I C 2.638 178.882 176.117 0.212 0.000 1.100 112 I CA 1.589 63.033 61.300 0.240 0.000 1.374 112 I CB -0.512 37.667 38.000 0.299 0.000 1.057 112 I HN 0.307 nan 8.210 nan 0.000 0.413 113 H N 0.389 119.529 119.070 0.118 0.000 2.353 113 H HA -0.129 4.427 4.556 -0.000 0.000 0.300 113 H C 2.146 177.523 175.328 0.083 0.000 1.090 113 H CA 1.894 58.008 56.048 0.110 0.000 1.327 113 H CB 0.055 29.858 29.762 0.068 0.000 1.383 113 H HN 0.036 nan 8.280 nan 0.000 0.508 114 V N 0.693 120.698 119.914 0.151 0.000 2.358 114 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 114 V C 2.565 178.622 176.094 -0.061 0.000 1.047 114 V CA 1.619 63.948 62.300 0.048 0.000 1.035 114 V CB -0.481 31.383 31.823 0.069 0.000 0.658 114 V HN 0.439 nan 8.190 nan 0.000 0.452 115 L N -0.518 120.624 121.223 -0.135 0.000 2.093 115 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 115 L C 2.580 179.242 176.870 -0.347 0.000 1.085 115 L CA 1.970 56.605 54.840 -0.342 0.000 0.755 115 L CB -0.854 40.625 42.059 -0.967 0.000 0.904 115 L HN 0.450 nan 8.230 nan 0.000 0.435 116 H N 0.094 118.995 119.070 -0.280 0.000 2.353 116 H HA -0.124 4.432 4.556 0.001 0.000 0.300 116 H C 2.366 177.650 175.328 -0.074 0.000 1.090 116 H CA 1.899 57.963 56.048 0.027 0.000 1.327 116 H CB 0.177 29.998 29.762 0.099 0.000 1.383 116 H HN 0.155 nan 8.280 nan 0.000 0.508 117 S N -0.031 115.546 115.700 -0.205 0.000 2.371 117 S HA -0.040 4.430 4.470 -0.000 0.000 0.224 117 S C 2.016 176.461 174.600 -0.259 0.000 1.029 117 S CA 1.182 59.228 58.200 -0.255 0.000 0.978 117 S CB -0.004 63.062 63.200 -0.223 0.000 0.833 117 S HN 0.459 nan 8.310 nan 0.000 0.466 118 R N 0.154 120.475 120.500 -0.298 0.000 2.210 118 R HA 0.136 4.476 4.340 -0.000 0.000 0.203 118 R C 0.184 176.091 176.300 -0.655 0.000 1.010 118 R CA 0.700 56.507 56.100 -0.488 0.000 1.008 118 R CB 0.107 30.030 30.300 -0.627 0.000 0.923 118 R HN 0.430 nan 8.270 nan 0.000 0.469 119 H N -0.088 118.918 119.070 -0.106 0.000 2.624 119 H HA 0.169 4.725 4.556 -0.000 0.000 0.233 119 H C -1.919 173.412 175.328 0.004 0.000 1.376 119 H CA -1.661 54.355 56.048 -0.053 0.000 1.137 119 H CB 0.997 30.721 29.762 -0.063 0.000 1.867 119 H HN 0.067 nan 8.280 nan 0.000 0.547 120 P HA -0.133 nan 4.420 nan 0.000 0.218 120 P C 1.718 179.070 177.300 0.086 0.000 1.148 120 P CA 1.297 64.399 63.100 0.003 0.000 0.822 120 P CB 0.037 31.673 31.700 -0.107 0.000 0.784 121 G N -0.531 108.322 108.800 0.087 0.000 2.484 121 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.218 121 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.218 121 G C 1.189 176.177 174.900 0.146 0.000 1.130 121 G CA 0.359 45.517 45.100 0.097 0.000 0.784 121 G HN 0.353 nan 8.290 nan 0.000 0.543 122 N N -1.195 117.624 118.700 0.199 0.000 2.204 122 N HA 0.254 4.994 4.740 -0.000 0.000 0.219 122 N C -0.695 175.021 175.510 0.343 0.000 1.151 122 N CA -0.316 52.880 53.050 0.245 0.000 0.867 122 N CB 0.488 39.069 38.487 0.156 0.000 1.043 122 N HN 0.167 nan 8.380 nan 0.000 0.516 123 F N 0.835 120.846 119.950 0.101 0.000 2.576 123 F HA 0.456 4.983 4.527 -0.001 0.000 0.365 123 F C 0.729 176.596 175.800 0.112 0.000 1.506 123 F CA -0.906 57.160 58.000 0.111 0.000 1.113 123 F CB -0.041 39.039 39.000 0.135 0.000 1.293 123 F HN -0.138 nan 8.300 nan 0.000 0.540 124 G N 0.456 109.276 108.800 0.032 0.000 2.553 124 G HA2 0.364 4.324 3.960 -0.000 0.000 0.278 124 G HA3 0.364 4.324 3.960 -0.000 0.000 0.278 124 G C 1.110 175.937 174.900 -0.121 0.000 1.349 124 G CA 0.020 45.117 45.100 -0.005 0.000 1.037 124 G HN 0.494 nan 8.290 nan 0.000 0.508 125 A N -0.583 122.191 122.820 -0.077 0.000 1.883 125 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 125 A C 2.028 179.526 177.584 -0.144 0.000 1.186 125 A CA 2.329 54.301 52.037 -0.108 0.000 0.624 125 A CB -0.578 18.387 19.000 -0.057 0.000 0.822 125 A HN 0.534 nan 8.150 nan 0.000 0.444 126 D N 0.011 120.347 120.400 -0.108 0.000 2.117 126 D HA -0.060 4.580 4.640 -0.000 0.000 0.197 126 D C 2.213 178.429 176.300 -0.140 0.000 0.987 126 D CA 1.564 55.502 54.000 -0.102 0.000 0.829 126 D CB -0.477 40.285 40.800 -0.064 0.000 0.961 126 D HN 0.443 nan 8.370 nan 0.000 0.460 127 A N 0.696 123.414 122.820 -0.170 0.000 1.930 127 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 127 A C 2.143 179.478 177.584 -0.415 0.000 1.175 127 A CA 1.666 53.588 52.037 -0.191 0.000 0.627 127 A CB -0.631 18.319 19.000 -0.085 0.000 0.815 127 A HN 0.247 nan 8.150 nan 0.000 0.443 128 Q N -0.577 118.796 119.800 -0.711 0.000 2.119 128 Q HA -0.073 4.267 4.340 -0.000 0.000 0.201 128 Q C 2.014 177.844 176.000 -0.284 0.000 0.972 128 Q CA 1.478 56.804 55.803 -0.796 0.000 0.847 128 Q CB -0.498 27.826 28.738 -0.690 0.000 0.903 128 Q HN 0.558 nan 8.270 nan 0.000 0.433 129 G N 0.301 108.974 108.800 -0.212 0.000 2.418 129 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 129 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 129 G C 1.440 176.269 174.900 -0.120 0.000 1.158 129 G CA 0.825 45.848 45.100 -0.128 0.000 0.771 129 G HN 0.489 nan 8.290 nan 0.000 0.545 130 A N 0.183 122.922 122.820 -0.134 0.000 1.898 130 A HA 0.037 4.357 4.320 -0.000 0.000 0.216 130 A C 2.309 179.822 177.584 -0.119 0.000 1.181 130 A CA 2.194 54.143 52.037 -0.147 0.000 0.620 130 A CB -0.348 18.575 19.000 -0.128 0.000 0.819 130 A HN 0.383 nan 8.150 nan 0.000 0.442 131 M N 0.533 120.119 119.600 -0.024 0.000 2.132 131 M HA -0.109 4.371 4.480 -0.000 0.000 0.263 131 M C 1.679 178.009 176.300 0.050 0.000 1.065 131 M CA 2.116 57.466 55.300 0.083 0.000 1.122 131 M CB -0.832 31.964 32.600 0.327 0.000 1.365 131 M HN 0.510 nan 8.290 nan 0.000 0.411 132 N N 0.023 118.740 118.700 0.028 0.000 2.120 132 N HA -0.206 4.534 4.740 -0.000 0.000 0.188 132 N C 1.719 177.225 175.510 -0.006 0.000 1.024 132 N CA 1.774 54.841 53.050 0.029 0.000 0.852 132 N CB -0.210 38.284 38.487 0.011 0.000 1.003 132 N HN 0.469 nan 8.380 nan 0.000 0.424 133 K N -0.497 119.866 120.400 -0.063 0.000 2.097 133 K HA -0.020 4.299 4.320 -0.000 0.000 0.206 133 K C 1.837 178.373 176.600 -0.108 0.000 1.049 133 K CA 1.156 57.384 56.287 -0.098 0.000 0.933 133 K CB -0.232 32.171 32.500 -0.161 0.000 0.717 133 K HN 0.275 nan 8.250 nan 0.000 0.442 134 A N 0.954 123.685 122.820 -0.148 0.000 1.898 134 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 134 A C 2.030 179.650 177.584 0.059 0.000 1.181 134 A CA 1.160 53.131 52.037 -0.111 0.000 0.620 134 A CB -0.507 18.417 19.000 -0.127 0.000 0.819 134 A HN 0.284 nan 8.150 nan 0.000 0.442 135 L N -0.822 120.435 121.223 0.057 0.000 2.156 135 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 135 L C 2.512 179.484 176.870 0.169 0.000 1.095 135 L CA 1.145 56.062 54.840 0.129 0.000 0.770 135 L CB -0.492 41.628 42.059 0.103 0.000 0.914 135 L HN 0.467 nan 8.230 nan 0.000 0.439 136 E N 0.070 120.322 120.200 0.087 0.000 2.072 136 E HA -0.244 4.106 4.350 -0.000 0.000 0.191 136 E C 2.093 178.728 176.600 0.057 0.000 0.985 136 E CA 0.983 57.415 56.400 0.054 0.000 0.801 136 E CB -0.097 29.614 29.700 0.019 0.000 0.750 136 E HN 0.243 nan 8.360 nan 0.000 0.452 137 L N 0.813 122.087 121.223 0.085 0.000 2.017 137 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 137 L C 2.134 179.100 176.870 0.160 0.000 1.073 137 L CA 1.603 56.516 54.840 0.121 0.000 0.745 137 L CB -0.705 41.457 42.059 0.171 0.000 0.894 137 L HN 0.079 nan 8.230 nan 0.000 0.432 138 F N 0.714 120.679 119.950 0.024 0.000 2.065 138 F HA -0.253 4.275 4.527 0.001 0.000 0.298 138 F C 2.561 178.292 175.800 -0.114 0.000 1.112 138 F CA 1.990 59.938 58.000 -0.086 0.000 1.212 138 F CB -0.428 38.516 39.000 -0.094 0.000 0.975 138 F HN 0.055 nan 8.300 nan 0.000 0.476 139 R N 0.271 120.647 120.500 -0.207 0.000 2.096 139 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 139 R C 2.386 178.523 176.300 -0.272 0.000 1.127 139 R CA 1.600 57.507 56.100 -0.322 0.000 0.968 139 R CB -0.523 29.709 30.300 -0.113 0.000 0.861 139 R HN 0.350 nan 8.270 nan 0.000 0.440 140 K N 0.868 121.181 120.400 -0.144 0.000 2.025 140 K HA -0.153 4.166 4.320 -0.000 0.000 0.207 140 K C 1.240 177.767 176.600 -0.121 0.000 1.049 140 K CA 1.814 58.040 56.287 -0.102 0.000 0.933 140 K CB 0.085 32.563 32.500 -0.037 0.000 0.714 140 K HN -0.010 nan 8.250 nan 0.000 0.438 141 D N 0.740 121.072 120.400 -0.114 0.000 2.149 141 D HA -0.106 4.534 4.640 -0.000 0.000 0.201 141 D C 1.872 178.048 176.300 -0.207 0.000 0.972 141 D CA 0.664 54.611 54.000 -0.088 0.000 0.835 141 D CB 0.043 40.879 40.800 0.061 0.000 0.966 141 D HN 0.191 nan 8.370 nan 0.000 0.476 142 I N 1.031 121.353 120.570 -0.413 0.000 2.315 142 I HA -0.154 4.016 4.170 -0.000 0.000 0.248 142 I C 2.332 178.137 176.117 -0.520 0.000 1.117 142 I CA 0.583 61.555 61.300 -0.547 0.000 1.404 142 I CB -0.907 36.562 38.000 -0.884 0.000 1.071 142 I HN -0.113 nan 8.210 nan 0.000 0.419 143 A N 0.900 123.467 122.820 -0.422 0.000 1.902 143 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 143 A C 2.560 180.103 177.584 -0.069 0.000 1.181 143 A CA 1.962 53.845 52.037 -0.257 0.000 0.623 143 A CB -0.702 18.198 19.000 -0.167 0.000 0.818 143 A HN 0.415 nan 8.150 nan 0.000 0.443 144 A N -0.553 122.225 122.820 -0.071 0.000 1.933 144 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 144 A C 2.026 179.627 177.584 0.028 0.000 1.175 144 A CA 2.068 54.098 52.037 -0.012 0.000 0.628 144 A CB -0.315 18.675 19.000 -0.017 0.000 0.814 144 A HN 0.360 nan 8.150 nan 0.000 0.444 145 K N -0.915 119.496 120.400 0.018 0.000 2.097 145 K HA -0.026 4.293 4.320 -0.000 0.000 0.205 145 K C 1.694 178.407 176.600 0.188 0.000 1.050 145 K CA 0.993 57.325 56.287 0.074 0.000 0.938 145 K CB -0.720 31.806 32.500 0.045 0.000 0.718 145 K HN 0.522 nan 8.250 nan 0.000 0.442 146 Y N 1.476 121.783 120.300 0.012 0.000 2.114 146 Y HA -0.233 4.316 4.550 -0.002 0.000 0.282 146 Y C 2.281 178.222 175.900 0.068 0.000 1.165 146 Y CA 1.187 59.333 58.100 0.077 0.000 1.148 146 Y CB -0.652 37.882 38.460 0.123 0.000 0.972 146 Y HN 0.082 nan 8.280 nan 0.000 0.504 147 K N 0.378 120.895 120.400 0.196 0.000 2.032 147 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 147 K C 1.926 178.566 176.600 0.066 0.000 1.048 147 K CA 2.007 58.349 56.287 0.092 0.000 0.927 147 K CB -0.158 32.375 32.500 0.055 0.000 0.712 147 K HN 0.334 nan 8.250 nan 0.000 0.441 148 E N 0.200 120.440 120.200 0.067 0.000 2.153 148 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 148 E C 1.771 178.397 176.600 0.042 0.000 0.988 148 E CA 1.047 57.475 56.400 0.046 0.000 0.811 148 E CB 0.005 29.730 29.700 0.042 0.000 0.746 148 E HN 0.332 nan 8.360 nan 0.000 0.466 149 L N -0.769 120.489 121.223 0.058 0.000 2.554 149 L HA 0.115 4.455 4.340 -0.000 0.000 0.226 149 L C 1.347 178.233 176.870 0.027 0.000 1.137 149 L CA 0.427 55.289 54.840 0.035 0.000 0.863 149 L CB 0.102 42.179 42.059 0.031 0.000 0.985 149 L HN 0.310 nan 8.230 nan 0.000 0.451 150 G N -0.950 107.875 108.800 0.041 0.000 2.131 150 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.223 150 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.223 150 G C 0.268 175.201 174.900 0.055 0.000 0.990 150 G CA 0.381 45.499 45.100 0.031 0.000 0.671 150 G HN 0.360 nan 8.290 nan 0.000 0.521 151 Y N -0.455 119.781 120.300 -0.107 0.000 2.576 151 Y HA 0.326 4.878 4.550 0.003 0.000 0.282 151 Y C 1.852 177.684 175.900 -0.113 0.000 1.139 151 Y CA 1.398 59.396 58.100 -0.170 0.000 1.265 151 Y CB 0.232 38.482 38.460 -0.350 0.000 1.376 151 Y HN 0.153 nan 8.280 nan 0.000 0.511 152 Q N 1.622 121.417 119.800 -0.007 0.000 2.363 152 Q HA -0.179 4.161 4.340 -0.000 0.000 0.253 152 Q C 0.414 176.268 176.000 -0.243 0.000 1.031 152 Q CA 0.961 56.768 55.803 0.007 0.000 1.048 152 Q CB -1.728 27.002 28.738 -0.013 0.000 1.545 152 Q HN 0.704 nan 8.270 nan 0.000 0.546 153 G N 0.000 108.244 108.800 -0.927 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 153 G CA 0.000 44.523 45.100 -0.963 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925