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 3h58_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKLGVTNL 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 0.000 176.296 176.300 -0.007 0.000 1.140 0 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 0 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 1 V N 2.545 122.450 119.914 -0.014 0.000 2.817 1 V HA 0.547 4.666 4.120 -0.002 0.000 0.303 1 V C -0.894 175.182 176.094 -0.030 0.000 1.151 1 V CA -0.632 61.673 62.300 0.007 0.000 0.929 1 V CB 2.173 34.007 31.823 0.020 0.000 1.030 1 V HN 0.843 nan 8.190 nan 0.000 0.427 2 L N 3.152 124.344 121.223 -0.053 0.000 2.399 2 L HA 0.624 4.963 4.340 -0.002 0.000 0.266 2 L C 0.871 177.693 176.870 -0.081 0.000 1.114 2 L CA 0.565 55.252 54.840 -0.255 0.000 0.804 2 L CB 1.657 43.164 42.059 -0.920 0.000 1.146 2 L HN 0.906 nan 8.230 nan 0.000 0.451 3 S N -0.110 115.523 115.700 -0.113 0.000 2.652 3 S HA 0.236 4.705 4.470 -0.002 0.000 0.270 3 S C 0.864 175.531 174.600 0.111 0.000 1.243 3 S CA -0.376 57.836 58.200 0.019 0.000 0.999 3 S CB 1.181 64.374 63.200 -0.011 0.000 0.973 3 S HN 0.617 nan 8.310 nan 0.000 0.544 4 E N 1.629 121.939 120.200 0.185 0.000 2.110 4 E HA -0.017 4.332 4.350 -0.002 0.000 0.193 4 E C 1.975 178.677 176.600 0.170 0.000 0.988 4 E CA 1.874 58.422 56.400 0.247 0.000 0.804 4 E CB -1.153 28.638 29.700 0.151 0.000 0.745 4 E HN 0.851 nan 8.360 nan 0.000 0.458 5 G N 0.322 109.170 108.800 0.080 0.000 2.440 5 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.218 5 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.218 5 G C 1.422 176.335 174.900 0.021 0.000 1.154 5 G CA 0.904 46.030 45.100 0.042 0.000 0.767 5 G HN 0.389 nan 8.290 nan 0.000 0.552 6 E N -0.486 119.688 120.200 -0.044 0.000 2.106 6 E HA -0.110 4.239 4.350 -0.002 0.000 0.192 6 E C 2.198 178.728 176.600 -0.117 0.000 0.984 6 E CA 0.615 56.932 56.400 -0.139 0.000 0.806 6 E CB -0.199 29.334 29.700 -0.278 0.000 0.750 6 E HN 0.715 nan 8.360 nan 0.000 0.458 7 W N 1.694 123.009 121.300 0.025 0.000 2.363 7 W HA -0.164 4.495 4.660 -0.001 0.000 0.296 7 W C 2.413 178.959 176.519 0.046 0.000 1.212 7 W CA 0.686 58.049 57.345 0.030 0.000 1.260 7 W CB 0.014 29.487 29.460 0.022 0.000 1.131 7 W HN 0.108 nan 8.180 nan 0.000 0.530 8 Q N 0.169 120.123 119.800 0.256 0.000 2.084 8 Q HA -0.205 4.134 4.340 -0.002 0.000 0.202 8 Q C 2.158 178.263 176.000 0.176 0.000 0.978 8 Q CA 1.497 57.407 55.803 0.179 0.000 0.844 8 Q CB -0.619 28.180 28.738 0.103 0.000 0.898 8 Q HN 0.408 nan 8.270 nan 0.000 0.426 9 L N -0.224 121.080 121.223 0.135 0.000 2.093 9 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 9 L C 2.308 179.310 176.870 0.220 0.000 1.085 9 L CA 0.629 55.559 54.840 0.149 0.000 0.755 9 L CB -0.366 41.733 42.059 0.068 0.000 0.904 9 L HN 0.095 nan 8.230 nan 0.000 0.435 10 V N 0.097 120.132 119.914 0.203 0.000 2.307 10 V HA -0.251 3.868 4.120 -0.002 0.000 0.245 10 V C 2.277 178.547 176.094 0.292 0.000 1.045 10 V CA 1.541 63.988 62.300 0.245 0.000 1.024 10 V CB -0.290 31.667 31.823 0.223 0.000 0.651 10 V HN 0.349 nan 8.190 nan 0.000 0.449 11 L N -0.669 120.726 121.223 0.285 0.000 2.291 11 L HA -0.113 4.226 4.340 -0.002 0.000 0.214 11 L C 2.497 179.520 176.870 0.254 0.000 1.120 11 L CA 1.194 56.191 54.840 0.261 0.000 0.799 11 L CB -0.714 41.467 42.059 0.203 0.000 0.925 11 L HN 0.451 nan 8.230 nan 0.000 0.446 12 H N -0.294 118.862 119.070 0.143 0.000 2.326 12 H HA -0.138 4.417 4.556 -0.002 0.000 0.301 12 H C 2.099 177.463 175.328 0.060 0.000 1.081 12 H CA 1.852 57.955 56.048 0.092 0.000 1.334 12 H CB -0.010 29.802 29.762 0.083 0.000 1.385 12 H HN 0.030 nan 8.280 nan 0.000 0.504 13 V N 0.236 120.171 119.914 0.035 0.000 2.591 13 V HA -0.130 3.989 4.120 -0.002 0.000 0.249 13 V C 2.082 178.068 176.094 -0.180 0.000 1.053 13 V CA 1.465 63.689 62.300 -0.126 0.000 1.068 13 V CB -0.547 31.337 31.823 0.103 0.000 0.689 13 V HN 0.676 nan 8.190 nan 0.000 0.462 14 W N 0.390 121.601 121.300 -0.149 0.000 2.425 14 W HA -0.139 4.520 4.660 -0.001 0.000 0.277 14 W C 2.240 178.636 176.519 -0.205 0.000 1.231 14 W CA 1.407 58.651 57.345 -0.168 0.000 1.248 14 W CB -0.166 29.253 29.460 -0.068 0.000 1.117 14 W HN 0.420 nan 8.180 nan 0.000 0.568 15 A N 0.683 123.461 122.820 -0.071 0.000 1.972 15 A HA -0.205 4.114 4.320 -0.002 0.000 0.219 15 A C 1.958 179.375 177.584 -0.278 0.000 1.169 15 A CA 1.454 53.414 52.037 -0.127 0.000 0.635 15 A CB -0.496 18.469 19.000 -0.059 0.000 0.810 15 A HN 0.050 nan 8.150 nan 0.000 0.446 16 K N -0.287 119.864 120.400 -0.415 0.000 2.116 16 K HA 0.025 4.344 4.320 -0.002 0.000 0.203 16 K C 1.939 178.199 176.600 -0.567 0.000 1.052 16 K CA 1.124 57.130 56.287 -0.469 0.000 0.952 16 K CB -1.052 31.018 32.500 -0.715 0.000 0.729 16 K HN 0.331 nan 8.250 nan 0.000 0.446 17 V N 2.212 121.607 119.914 -0.865 0.000 2.392 17 V HA -0.214 3.905 4.120 -0.002 0.000 0.249 17 V C 1.902 177.417 176.094 -0.964 0.000 1.059 17 V CA 1.721 63.235 62.300 -1.310 0.000 1.051 17 V CB -0.498 30.375 31.823 -1.583 0.000 0.658 17 V HN 0.388 nan 8.190 nan 0.000 0.455 18 E N 0.097 119.891 120.200 -0.678 0.000 2.472 18 E HA -0.068 4.281 4.350 -0.002 0.000 0.200 18 E C 2.160 178.627 176.600 -0.221 0.000 1.046 18 E CA 0.769 56.938 56.400 -0.385 0.000 0.871 18 E CB -0.198 29.362 29.700 -0.233 0.000 0.806 18 E HN 0.636 nan 8.360 nan 0.000 0.533 19 A N 1.538 124.235 122.820 -0.206 0.000 2.015 19 A HA -0.139 4.180 4.320 -0.002 0.000 0.219 19 A C 1.028 178.585 177.584 -0.045 0.000 1.163 19 A CA 1.214 53.197 52.037 -0.090 0.000 0.646 19 A CB 0.223 19.194 19.000 -0.050 0.000 0.806 19 A HN 0.147 nan 8.150 nan 0.000 0.448 20 D N -1.654 118.723 120.400 -0.039 0.000 2.823 20 D HA 0.297 4.936 4.640 -0.002 0.000 0.255 20 D C 0.604 176.946 176.300 0.070 0.000 1.257 20 D CA -0.226 53.799 54.000 0.042 0.000 0.803 20 D CB 0.212 41.071 40.800 0.098 0.000 1.384 20 D HN -0.129 nan 8.370 nan 0.000 0.541 21 V N 1.655 121.539 119.914 -0.050 0.000 2.332 21 V HA -0.202 3.917 4.120 -0.002 0.000 0.248 21 V C 2.640 178.736 176.094 0.003 0.000 1.055 21 V CA 2.245 64.501 62.300 -0.074 0.000 1.038 21 V CB -0.814 30.966 31.823 -0.072 0.000 0.651 21 V HN 0.584 nan 8.190 nan 0.000 0.450 22 A N 0.680 123.505 122.820 0.007 0.000 1.883 22 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 22 A C 2.448 180.028 177.584 -0.006 0.000 1.186 22 A CA 2.169 54.208 52.037 0.002 0.000 0.624 22 A CB -1.338 17.661 19.000 -0.001 0.000 0.822 22 A HN 0.536 nan 8.150 nan 0.000 0.444 23 G N -1.376 107.423 108.800 -0.002 0.000 2.418 23 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.217 23 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.217 23 G C 1.379 176.212 174.900 -0.111 0.000 1.158 23 G CA 1.326 46.387 45.100 -0.065 0.000 0.771 23 G HN 0.693 nan 8.290 nan 0.000 0.545 24 H N 0.145 119.147 119.070 -0.113 0.000 2.389 24 H HA 0.058 4.613 4.556 -0.002 0.000 0.299 24 H C 2.793 178.054 175.328 -0.112 0.000 1.081 24 H CA 1.176 57.146 56.048 -0.130 0.000 1.345 24 H CB -0.330 29.314 29.762 -0.196 0.000 1.393 24 H HN 0.354 nan 8.280 nan 0.000 0.520 25 G N 0.141 108.954 108.800 0.022 0.000 2.418 25 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.217 25 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.217 25 G C 1.470 176.327 174.900 -0.071 0.000 1.158 25 G CA 0.649 45.738 45.100 -0.018 0.000 0.771 25 G HN 0.399 nan 8.290 nan 0.000 0.545 26 Q N 0.109 119.863 119.800 -0.077 0.000 2.020 26 Q HA -0.107 4.232 4.340 -0.002 0.000 0.202 26 Q C 2.332 178.261 176.000 -0.118 0.000 0.982 26 Q CA 1.464 57.206 55.803 -0.102 0.000 0.838 26 Q CB -0.149 28.539 28.738 -0.084 0.000 0.899 26 Q HN 0.312 nan 8.270 nan 0.000 0.423 27 D N 0.605 120.938 120.400 -0.112 0.000 2.104 27 D HA -0.161 4.478 4.640 -0.002 0.000 0.194 27 D C 1.828 178.071 176.300 -0.096 0.000 0.994 27 D CA 1.086 55.022 54.000 -0.106 0.000 0.830 27 D CB -0.208 40.514 40.800 -0.132 0.000 0.959 27 D HN 0.236 nan 8.370 nan 0.000 0.452 28 I N 0.279 120.796 120.570 -0.088 0.000 2.179 28 I HA -0.223 3.946 4.170 -0.002 0.000 0.242 28 I C 2.409 178.403 176.117 -0.204 0.000 1.088 28 I CA 0.689 61.938 61.300 -0.084 0.000 1.357 28 I CB -0.129 37.855 38.000 -0.028 0.000 1.051 28 I HN -0.009 nan 8.210 nan 0.000 0.409 29 L N 0.260 121.304 121.223 -0.298 0.000 2.056 29 L HA -0.206 4.133 4.340 -0.002 0.000 0.207 29 L C 2.520 178.926 176.870 -0.772 0.000 1.078 29 L CA 1.429 55.885 54.840 -0.640 0.000 0.749 29 L CB -0.409 41.302 42.059 -0.579 0.000 0.901 29 L HN 0.225 nan 8.230 nan 0.000 0.433 30 I N -0.222 120.134 120.570 -0.356 0.000 2.286 30 I HA -0.287 3.882 4.170 -0.002 0.000 0.248 30 I C 2.801 178.819 176.117 -0.165 0.000 1.115 30 I CA 0.949 62.143 61.300 -0.176 0.000 1.392 30 I CB -0.246 37.700 38.000 -0.089 0.000 1.065 30 I HN 0.275 nan 8.210 nan 0.000 0.418 31 R N 1.695 122.091 120.500 -0.174 0.000 2.075 31 R HA -0.183 4.156 4.340 -0.002 0.000 0.232 31 R C 2.105 178.303 176.300 -0.169 0.000 1.126 31 R CA 1.631 57.644 56.100 -0.146 0.000 0.963 31 R CB -1.072 29.178 30.300 -0.082 0.000 0.858 31 R HN 0.265 nan 8.270 nan 0.000 0.435 32 L N -0.046 121.037 121.223 -0.233 0.000 1.989 32 L HA -0.052 4.287 4.340 -0.002 0.000 0.211 32 L C 1.864 178.678 176.870 -0.093 0.000 1.071 32 L CA 1.869 56.598 54.840 -0.185 0.000 0.749 32 L CB -0.818 41.038 42.059 -0.338 0.000 0.890 32 L HN 0.166 nan 8.230 nan 0.000 0.431 33 F N 0.204 120.100 119.950 -0.090 0.000 2.216 33 F HA -0.117 4.409 4.527 -0.002 0.000 0.300 33 F C 2.402 178.131 175.800 -0.119 0.000 1.085 33 F CA 1.091 59.028 58.000 -0.106 0.000 1.326 33 F CB -1.007 37.910 39.000 -0.139 0.000 1.027 33 F HN 0.158 nan 8.300 nan 0.000 0.497 34 K N -0.597 119.819 120.400 0.027 0.000 2.137 34 K HA 0.007 4.326 4.320 -0.002 0.000 0.202 34 K C 2.158 178.661 176.600 -0.161 0.000 1.052 34 K CA 1.140 57.392 56.287 -0.058 0.000 0.961 34 K CB -0.197 32.258 32.500 -0.075 0.000 0.741 34 K HN 0.073 nan 8.250 nan 0.000 0.452 35 S N -0.118 115.431 115.700 -0.250 0.000 2.414 35 S HA -0.016 4.453 4.470 -0.002 0.000 0.227 35 S C 0.401 174.488 174.600 -0.855 0.000 1.022 35 S CA 0.641 58.533 58.200 -0.513 0.000 0.958 35 S CB 0.054 62.934 63.200 -0.533 0.000 0.797 35 S HN 0.300 nan 8.310 nan 0.000 0.493 36 H N -0.435 118.491 119.070 -0.240 0.000 2.429 36 H HA 0.252 4.807 4.556 -0.001 0.000 0.231 36 H C -2.395 172.853 175.328 -0.133 0.000 1.416 36 H CA -1.597 54.257 56.048 -0.323 0.000 1.443 36 H CB 0.827 30.183 29.762 -0.677 0.000 1.591 36 H HN 0.107 nan 8.280 nan 0.000 0.507 37 P HA -0.254 nan 4.420 nan 0.000 0.217 37 P C 1.829 179.159 177.300 0.050 0.000 1.148 37 P CA 1.494 64.608 63.100 0.024 0.000 0.834 37 P CB 0.406 32.100 31.700 -0.009 0.000 0.783 38 E N -0.321 119.913 120.200 0.056 0.000 2.209 38 E HA -0.205 4.144 4.350 -0.002 0.000 0.196 38 E C 1.536 178.205 176.600 0.115 0.000 0.993 38 E CA 2.169 58.634 56.400 0.108 0.000 0.819 38 E CB -1.724 28.082 29.700 0.176 0.000 0.745 38 E HN 0.340 nan 8.360 nan 0.000 0.477 39 T N -0.118 114.440 114.554 0.006 0.000 2.833 39 T HA -0.129 4.220 4.350 -0.002 0.000 0.269 39 T C 1.977 176.929 174.700 0.420 0.000 1.054 39 T CA 1.039 63.189 62.100 0.082 0.000 1.135 39 T CB -0.401 68.527 68.868 0.099 0.000 0.869 39 T HN 0.133 nan 8.240 nan 0.000 0.466 40 L N 1.686 123.032 121.223 0.206 0.000 2.191 40 L HA 0.054 4.393 4.340 -0.002 0.000 0.212 40 L C 2.317 179.269 176.870 0.137 0.000 1.103 40 L CA 1.567 56.312 54.840 -0.158 0.000 0.769 40 L CB -0.846 40.882 42.059 -0.552 0.000 0.908 40 L HN 0.329 nan 8.230 nan 0.000 0.438 41 E N -0.786 119.515 120.200 0.168 0.000 2.333 41 E HA -0.185 4.164 4.350 -0.002 0.000 0.198 41 E C 1.557 178.281 176.600 0.205 0.000 1.007 41 E CA 0.529 57.029 56.400 0.167 0.000 0.845 41 E CB 0.007 29.799 29.700 0.154 0.000 0.766 41 E HN 0.388 nan 8.360 nan 0.000 0.507 42 K N 0.136 120.704 120.400 0.279 0.000 2.432 42 K HA 0.018 4.337 4.320 -0.002 0.000 0.196 42 K C -0.033 176.539 176.600 -0.047 0.000 1.038 42 K CA 0.363 56.717 56.287 0.112 0.000 0.986 42 K CB 0.131 32.683 32.500 0.087 0.000 0.782 42 K HN 0.058 nan 8.250 nan 0.000 0.485 43 F N 1.960 121.983 119.950 0.123 0.000 2.334 43 F HA 0.160 4.686 4.527 -0.002 0.000 0.365 43 F C 1.091 176.951 175.800 0.099 0.000 1.124 43 F CA -0.820 57.275 58.000 0.158 0.000 1.166 43 F CB 0.720 39.891 39.000 0.285 0.000 1.355 43 F HN -0.120 nan 8.300 nan 0.000 0.532 44 D N 1.532 122.025 120.400 0.156 0.000 2.221 44 D HA -0.144 4.495 4.640 -0.002 0.000 0.204 44 D C 1.926 178.237 176.300 0.018 0.000 0.982 44 D CA 1.232 55.278 54.000 0.076 0.000 0.857 44 D CB 0.082 40.900 40.800 0.030 0.000 0.934 44 D HN 0.534 nan 8.370 nan 0.000 0.475 45 R N -0.791 119.672 120.500 -0.062 0.000 2.240 45 R HA 0.048 4.387 4.340 -0.002 0.000 0.203 45 R C 0.945 176.876 176.300 -0.616 0.000 1.011 45 R CA 0.491 56.342 56.100 -0.416 0.000 1.007 45 R CB 0.171 30.050 30.300 -0.703 0.000 0.911 45 R HN 0.196 nan 8.270 nan 0.000 0.468 46 F N -1.199 118.870 119.950 0.198 0.000 2.798 46 F HA 0.230 4.756 4.527 -0.002 0.000 0.328 46 F C 1.576 177.301 175.800 -0.126 0.000 1.098 46 F CA -0.529 57.491 58.000 0.033 0.000 1.172 46 F CB 0.361 39.300 39.000 -0.102 0.000 1.072 46 F HN -0.267 nan 8.300 nan 0.000 0.555 47 K N 1.205 121.695 120.400 0.149 0.000 2.286 47 K HA -0.230 4.089 4.320 -0.002 0.000 0.203 47 K C 2.074 178.682 176.600 0.013 0.000 1.045 47 K CA 2.127 58.445 56.287 0.051 0.000 0.935 47 K CB -0.528 32.032 32.500 0.100 0.000 0.737 47 K HN 0.500 nan 8.250 nan 0.000 0.460 48 H N -0.244 118.817 119.070 -0.016 0.000 2.502 48 H HA 0.029 4.584 4.556 -0.002 0.000 0.283 48 H C 0.234 175.552 175.328 -0.017 0.000 1.015 48 H CA 0.076 56.114 56.048 -0.017 0.000 1.298 48 H CB -0.721 29.031 29.762 -0.017 0.000 1.411 48 H HN 0.110 nan 8.280 nan 0.000 0.556 49 L N 2.169 123.025 121.223 -0.613 0.000 2.601 49 L HA -0.048 4.291 4.340 -0.002 0.000 0.277 49 L C 1.249 178.009 176.870 -0.184 0.000 1.219 49 L CA 0.363 54.971 54.840 -0.387 0.000 0.915 49 L CB 0.638 42.495 42.059 -0.337 0.000 1.160 49 L HN 0.218 nan 8.230 nan 0.000 0.494 50 K N 0.966 121.303 120.400 -0.105 0.000 2.276 50 K HA 0.088 4.407 4.320 -0.002 0.000 0.198 50 K C 0.620 177.190 176.600 -0.050 0.000 1.052 50 K CA 0.580 56.831 56.287 -0.061 0.000 0.984 50 K CB 0.476 32.959 32.500 -0.028 0.000 0.836 50 K HN 0.804 nan 8.250 nan 0.000 0.490 51 T N -2.529 111.997 114.554 -0.047 0.000 2.887 51 T HA 0.210 4.559 4.350 -0.002 0.000 0.292 51 T C 0.739 175.421 174.700 -0.029 0.000 1.087 51 T CA -0.902 61.178 62.100 -0.033 0.000 1.009 51 T CB 2.330 71.184 68.868 -0.023 0.000 1.203 51 T HN 0.042 nan 8.240 nan 0.000 0.518 52 E N 0.223 120.410 120.200 -0.022 0.000 2.153 52 E HA -0.100 4.249 4.350 -0.002 0.000 0.194 52 E C 2.191 178.778 176.600 -0.021 0.000 0.988 52 E CA 1.167 57.556 56.400 -0.018 0.000 0.811 52 E CB -0.439 29.248 29.700 -0.022 0.000 0.746 52 E HN 0.752 nan 8.360 nan 0.000 0.466 53 A N 1.268 124.076 122.820 -0.019 0.000 1.902 53 A HA -0.227 4.092 4.320 -0.002 0.000 0.217 53 A C 1.900 179.477 177.584 -0.012 0.000 1.181 53 A CA 1.668 53.696 52.037 -0.016 0.000 0.623 53 A CB -0.463 18.530 19.000 -0.013 0.000 0.818 53 A HN 0.321 nan 8.150 nan 0.000 0.443 54 E N -0.675 119.516 120.200 -0.015 0.000 2.150 54 E HA -0.137 4.212 4.350 -0.002 0.000 0.193 54 E C 2.067 178.658 176.600 -0.014 0.000 0.985 54 E CA 1.233 57.626 56.400 -0.012 0.000 0.814 54 E CB -0.273 29.412 29.700 -0.026 0.000 0.752 54 E HN 0.676 nan 8.360 nan 0.000 0.466 55 M N 0.684 120.269 119.600 -0.025 0.000 2.132 55 M HA -0.152 4.327 4.480 -0.002 0.000 0.263 55 M C 2.122 178.409 176.300 -0.022 0.000 1.065 55 M CA 1.473 56.760 55.300 -0.022 0.000 1.122 55 M CB -0.155 32.444 32.600 -0.002 0.000 1.365 55 M HN -0.073 nan 8.290 nan 0.000 0.411 56 K N 0.304 120.691 120.400 -0.022 0.000 2.148 56 K HA -0.044 4.275 4.320 -0.002 0.000 0.204 56 K C 1.881 178.474 176.600 -0.012 0.000 1.050 56 K CA 1.335 57.607 56.287 -0.025 0.000 0.942 56 K CB -0.176 32.307 32.500 -0.028 0.000 0.724 56 K HN 0.288 nan 8.250 nan 0.000 0.446 57 A N 0.914 123.734 122.820 0.000 0.000 2.208 57 A HA 0.001 4.320 4.320 -0.002 0.000 0.209 57 A C 1.036 178.640 177.584 0.034 0.000 1.161 57 A CA 0.122 52.167 52.037 0.014 0.000 0.782 57 A CB 0.084 19.093 19.000 0.016 0.000 0.816 57 A HN 0.131 nan 8.150 nan 0.000 0.477 58 S N 0.201 115.926 115.700 0.041 0.000 2.414 58 S HA 0.193 4.662 4.470 -0.002 0.000 0.290 58 S C 1.018 175.667 174.600 0.081 0.000 1.160 58 S CA -0.141 58.112 58.200 0.088 0.000 1.069 58 S CB 0.583 63.856 63.200 0.121 0.000 1.012 58 S HN 0.446 nan 8.310 nan 0.000 0.510 59 E N 4.011 124.268 120.200 0.094 0.000 2.106 59 E HA -0.121 4.229 4.350 -0.002 0.000 0.192 59 E C 1.113 177.784 176.600 0.118 0.000 0.984 59 E CA 1.745 58.194 56.400 0.082 0.000 0.806 59 E CB -0.060 29.684 29.700 0.073 0.000 0.750 59 E HN 0.755 nan 8.360 nan 0.000 0.458 60 D N -0.239 120.287 120.400 0.210 0.000 2.144 60 D HA -0.138 4.501 4.640 -0.002 0.000 0.200 60 D C 1.887 178.349 176.300 0.270 0.000 0.978 60 D CA 0.683 54.884 54.000 0.336 0.000 0.833 60 D CB -0.148 40.946 40.800 0.490 0.000 0.961 60 D HN 0.209 nan 8.370 nan 0.000 0.470 61 L N 1.463 122.720 121.223 0.056 0.000 2.093 61 L HA -0.106 4.233 4.340 -0.002 0.000 0.208 61 L C 2.115 178.863 176.870 -0.203 0.000 1.085 61 L CA 1.616 56.175 54.840 -0.468 0.000 0.755 61 L CB -0.404 41.395 42.059 -0.432 0.000 0.904 61 L HN -0.154 nan 8.230 nan 0.000 0.435 62 K N -0.767 119.593 120.400 -0.066 0.000 2.057 62 K HA -0.183 4.136 4.320 -0.002 0.000 0.207 62 K C 1.992 178.588 176.600 -0.007 0.000 1.049 62 K CA 1.135 57.400 56.287 -0.036 0.000 0.931 62 K CB 0.052 32.548 32.500 -0.007 0.000 0.714 62 K HN 0.184 nan 8.250 nan 0.000 0.440 63 K N 0.900 121.320 120.400 0.033 0.000 2.057 63 K HA -0.159 4.160 4.320 -0.002 0.000 0.207 63 K C 2.150 178.789 176.600 0.066 0.000 1.049 63 K CA 0.815 57.139 56.287 0.062 0.000 0.931 63 K CB -0.501 32.060 32.500 0.101 0.000 0.714 63 K HN 0.186 nan 8.250 nan 0.000 0.440 64 L N 1.068 122.322 121.223 0.052 0.000 2.083 64 L HA -0.050 4.289 4.340 -0.002 0.000 0.209 64 L C 2.136 179.029 176.870 0.039 0.000 1.083 64 L CA 2.066 56.945 54.840 0.066 0.000 0.752 64 L CB -1.024 41.032 42.059 -0.004 0.000 0.899 64 L HN 0.221 nan 8.230 nan 0.000 0.433 65 G N -1.296 107.491 108.800 -0.022 0.000 2.418 65 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.217 65 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.217 65 G C 1.535 176.451 174.900 0.027 0.000 1.158 65 G CA 0.967 46.057 45.100 -0.015 0.000 0.771 65 G HN 0.320 nan 8.290 nan 0.000 0.545 66 V N 0.970 120.901 119.914 0.030 0.000 2.343 66 V HA -0.178 3.942 4.120 -0.002 0.000 0.247 66 V C 3.162 179.297 176.094 0.068 0.000 1.051 66 V CA 2.348 64.673 62.300 0.043 0.000 1.036 66 V CB -0.858 30.987 31.823 0.037 0.000 0.654 66 V HN 0.381 nan 8.190 nan 0.000 0.451 67 T N 0.176 114.778 114.554 0.079 0.000 2.746 67 T HA -0.193 4.156 4.350 -0.002 0.000 0.267 67 T C 1.956 176.719 174.700 0.106 0.000 1.039 67 T CA 1.647 63.805 62.100 0.097 0.000 1.142 67 T CB -0.424 68.512 68.868 0.115 0.000 0.866 67 T HN 0.452 nan 8.240 nan 0.000 0.444 68 N N 1.421 120.188 118.700 0.112 0.000 2.058 68 N HA -0.027 4.712 4.740 -0.002 0.000 0.191 68 N C 1.829 177.403 175.510 0.107 0.000 1.037 68 N CA 1.282 54.402 53.050 0.117 0.000 0.848 68 N CB -0.441 38.120 38.487 0.124 0.000 1.021 68 N HN 0.359 nan 8.380 nan 0.000 0.422 69 L N 0.121 121.423 121.223 0.132 0.000 2.217 69 L HA -0.065 4.274 4.340 -0.002 0.000 0.211 69 L C 2.129 179.162 176.870 0.270 0.000 1.107 69 L CA 0.977 55.959 54.840 0.237 0.000 0.783 69 L CB -0.654 41.517 42.059 0.188 0.000 0.919 69 L HN 0.173 nan 8.230 nan 0.000 0.442 70 T N 0.036 114.687 114.554 0.161 0.000 2.857 70 T HA -0.079 4.270 4.350 -0.002 0.000 0.266 70 T C 2.059 176.812 174.700 0.088 0.000 1.048 70 T CA 1.213 63.396 62.100 0.139 0.000 1.139 70 T CB -0.059 68.865 68.868 0.094 0.000 0.874 70 T HN 0.424 nan 8.240 nan 0.000 0.455 71 A N 1.255 124.111 122.820 0.060 0.000 1.898 71 A HA 0.022 4.341 4.320 -0.002 0.000 0.216 71 A C 2.207 179.748 177.584 -0.072 0.000 1.181 71 A CA 1.123 53.167 52.037 0.013 0.000 0.620 71 A CB -0.729 18.290 19.000 0.031 0.000 0.819 71 A HN 0.401 nan 8.150 nan 0.000 0.442 72 L N 0.107 121.266 121.223 -0.106 0.000 2.093 72 L HA 0.027 4.366 4.340 -0.002 0.000 0.208 72 L C 2.366 178.980 176.870 -0.427 0.000 1.085 72 L CA 2.191 56.843 54.840 -0.312 0.000 0.755 72 L CB -1.038 40.839 42.059 -0.303 0.000 0.904 72 L HN 0.292 nan 8.230 nan 0.000 0.435 73 G N -1.005 107.637 108.800 -0.262 0.000 2.418 73 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.217 73 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.217 73 G C 1.612 176.370 174.900 -0.236 0.000 1.158 73 G CA 0.794 45.672 45.100 -0.371 0.000 0.771 73 G HN 0.620 nan 8.290 nan 0.000 0.545 74 A N 0.654 123.412 122.820 -0.104 0.000 1.902 74 A HA 0.035 4.354 4.320 -0.002 0.000 0.217 74 A C 2.404 179.929 177.584 -0.098 0.000 1.181 74 A CA 1.310 53.305 52.037 -0.070 0.000 0.623 74 A CB -0.337 18.649 19.000 -0.023 0.000 0.818 74 A HN 0.389 nan 8.150 nan 0.000 0.443 75 I N -0.420 120.072 120.570 -0.130 0.000 2.202 75 I HA -0.249 3.920 4.170 -0.002 0.000 0.242 75 I C 2.371 178.432 176.117 -0.093 0.000 1.091 75 I CA 1.120 62.371 61.300 -0.083 0.000 1.368 75 I CB -0.324 37.582 38.000 -0.157 0.000 1.058 75 I HN 0.289 nan 8.210 nan 0.000 0.410 76 L N 0.441 121.528 121.223 -0.226 0.000 2.079 76 L HA -0.233 4.106 4.340 -0.002 0.000 0.210 76 L C 2.402 179.130 176.870 -0.236 0.000 1.081 76 L CA 1.526 56.255 54.840 -0.185 0.000 0.752 76 L CB -0.588 41.234 42.059 -0.394 0.000 0.896 76 L HN 0.192 nan 8.230 nan 0.000 0.433 77 K N -0.272 119.995 120.400 -0.221 0.000 2.362 77 K HA -0.111 4.208 4.320 -0.002 0.000 0.200 77 K C 1.746 178.205 176.600 -0.235 0.000 1.046 77 K CA 0.616 56.792 56.287 -0.185 0.000 0.952 77 K CB 0.068 32.504 32.500 -0.106 0.000 0.753 77 K HN 0.101 nan 8.250 nan 0.000 0.466 78 K N 0.941 121.205 120.400 -0.227 0.000 2.486 78 K HA 0.005 4.324 4.320 -0.002 0.000 0.194 78 K C -0.007 176.367 176.600 -0.377 0.000 1.033 78 K CA 0.377 56.542 56.287 -0.203 0.000 1.004 78 K CB 0.092 32.551 32.500 -0.068 0.000 0.798 78 K HN 0.075 nan 8.250 nan 0.000 0.495 79 K N -0.058 119.859 120.400 -0.804 0.000 3.156 79 K HA -0.266 4.054 4.320 -0.002 0.000 0.266 79 K C 0.711 176.717 176.600 -0.991 0.000 0.966 79 K CA 0.329 55.539 56.287 -1.795 0.000 0.719 79 K CB -1.831 29.764 32.500 -1.509 0.000 1.333 79 K HN 0.499 nan 8.250 nan 0.000 0.468 80 G N -0.605 107.870 108.800 -0.542 0.000 2.254 80 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.225 80 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.225 80 G C -0.083 174.336 174.900 -0.803 0.000 1.003 80 G CA 0.237 45.053 45.100 -0.474 0.000 0.622 80 G HN 0.548 nan 8.290 nan 0.000 0.507 81 H N 1.403 120.221 119.070 -0.419 0.000 2.638 81 H HA 0.425 4.980 4.556 -0.001 0.000 0.232 81 H C 1.329 176.553 175.328 -0.173 0.000 1.756 81 H CA 0.437 56.323 56.048 -0.270 0.000 1.234 81 H CB -0.557 29.098 29.762 -0.180 0.000 1.616 81 H HN 0.774 nan 8.280 nan 0.000 0.510 82 H N -0.176 118.908 119.070 0.024 0.000 2.487 82 H HA 0.081 4.635 4.556 -0.002 0.000 0.290 82 H C 0.669 176.019 175.328 0.035 0.000 1.081 82 H CA -0.183 55.879 56.048 0.024 0.000 1.116 82 H CB 0.583 30.362 29.762 0.028 0.000 1.560 82 H HN 0.452 nan 8.280 nan 0.000 0.548 83 E N 1.694 122.022 120.200 0.214 0.000 2.085 83 E HA -0.205 4.144 4.350 -0.002 0.000 0.194 83 E C 2.044 178.712 176.600 0.113 0.000 0.994 83 E CA 1.223 57.720 56.400 0.162 0.000 0.801 83 E CB -0.415 29.340 29.700 0.092 0.000 0.743 83 E HN 0.528 nan 8.360 nan 0.000 0.453 84 A N 1.599 124.474 122.820 0.092 0.000 1.873 84 A HA -0.194 4.125 4.320 -0.002 0.000 0.215 84 A C 2.060 179.686 177.584 0.069 0.000 1.186 84 A CA 1.724 53.802 52.037 0.067 0.000 0.616 84 A CB -0.447 18.583 19.000 0.051 0.000 0.823 84 A HN 0.198 nan 8.150 nan 0.000 0.442 85 E N -0.364 119.885 120.200 0.081 0.000 2.153 85 E HA -0.102 4.247 4.350 -0.002 0.000 0.194 85 E C 1.671 178.310 176.600 0.065 0.000 0.988 85 E CA 0.710 57.151 56.400 0.068 0.000 0.811 85 E CB -0.273 29.466 29.700 0.065 0.000 0.746 85 E HN 0.431 nan 8.360 nan 0.000 0.466 86 L N 0.790 122.054 121.223 0.068 0.000 2.291 86 L HA -0.076 4.263 4.340 -0.002 0.000 0.214 86 L C 1.702 178.606 176.870 0.058 0.000 1.120 86 L CA 1.429 56.295 54.840 0.043 0.000 0.799 86 L CB -0.267 41.792 42.059 0.001 0.000 0.925 86 L HN 0.010 nan 8.230 nan 0.000 0.446 87 K N 0.049 120.488 120.400 0.065 0.000 1.978 87 K HA -0.145 4.174 4.320 -0.002 0.000 0.214 87 K C -0.356 176.288 176.600 0.073 0.000 1.049 87 K CA 1.845 58.171 56.287 0.065 0.000 0.939 87 K CB -1.367 31.166 32.500 0.055 0.000 0.721 87 K HN 0.307 nan 8.250 nan 0.000 0.441 88 P HA -0.159 nan 4.420 nan 0.000 0.219 88 P C 1.521 178.894 177.300 0.122 0.000 1.150 88 P CA 1.052 64.201 63.100 0.082 0.000 0.814 88 P CB 0.088 31.833 31.700 0.075 0.000 0.787 89 L N 0.465 121.761 121.223 0.122 0.000 2.027 89 L HA -0.022 4.317 4.340 -0.002 0.000 0.206 89 L C 2.571 179.558 176.870 0.196 0.000 1.074 89 L CA 2.113 57.038 54.840 0.142 0.000 0.745 89 L CB -1.582 40.516 42.059 0.065 0.000 0.898 89 L HN -0.088 nan 8.230 nan 0.000 0.433 90 A N -1.052 121.867 122.820 0.165 0.000 1.902 90 A HA -0.280 4.039 4.320 -0.002 0.000 0.217 90 A C 2.320 180.046 177.584 0.235 0.000 1.181 90 A CA 1.812 54.011 52.037 0.271 0.000 0.623 90 A CB -0.727 18.395 19.000 0.202 0.000 0.818 90 A HN 0.666 nan 8.150 nan 0.000 0.443 91 Q N 0.396 120.273 119.800 0.129 0.000 2.050 91 Q HA -0.189 4.151 4.340 -0.002 0.000 0.202 91 Q C 2.297 178.287 176.000 -0.017 0.000 0.980 91 Q CA 2.583 58.410 55.803 0.039 0.000 0.840 91 Q CB -0.241 28.510 28.738 0.023 0.000 0.898 91 Q HN 0.772 nan 8.270 nan 0.000 0.424 92 S N -0.599 115.127 115.700 0.043 0.000 2.368 92 S HA -0.199 4.270 4.470 -0.002 0.000 0.225 92 S C 1.593 176.068 174.600 -0.209 0.000 1.030 92 S CA 1.430 59.567 58.200 -0.105 0.000 0.999 92 S CB -0.669 62.553 63.200 0.036 0.000 0.844 92 S HN 0.543 nan 8.310 nan 0.000 0.459 93 H N 1.598 120.689 119.070 0.035 0.000 2.495 93 H HA 0.436 4.991 4.556 -0.002 0.000 0.287 93 H C 2.308 177.531 175.328 -0.174 0.000 1.033 93 H CA 0.938 57.061 56.048 0.124 0.000 1.307 93 H CB -0.419 29.537 29.762 0.322 0.000 1.401 93 H HN 0.598 nan 8.280 nan 0.000 0.555 94 A N -0.534 122.110 122.820 -0.293 0.000 1.887 94 A HA -0.039 4.280 4.320 -0.002 0.000 0.212 94 A C 2.187 179.251 177.584 -0.866 0.000 1.198 94 A CA 1.534 53.014 52.037 -0.928 0.000 0.628 94 A CB -0.337 18.192 19.000 -0.785 0.000 0.847 94 A HN 0.370 nan 8.150 nan 0.000 0.449 95 T N -1.031 113.236 114.554 -0.479 0.000 3.010 95 T HA 0.064 4.413 4.350 -0.002 0.000 0.252 95 T C 1.916 176.410 174.700 -0.344 0.000 1.047 95 T CA 1.287 63.163 62.100 -0.373 0.000 1.140 95 T CB 0.129 68.857 68.868 -0.234 0.000 0.885 95 T HN 0.478 nan 8.240 nan 0.000 0.464 96 K N 0.075 120.230 120.400 -0.407 0.000 2.108 96 K HA 0.008 4.327 4.320 -0.002 0.000 0.204 96 K C 2.082 178.435 176.600 -0.412 0.000 1.036 96 K CA 0.504 56.526 56.287 -0.443 0.000 0.965 96 K CB 0.111 32.238 32.500 -0.621 0.000 0.804 96 K HN 0.259 nan 8.250 nan 0.000 0.454 97 H N 0.710 119.620 119.070 -0.265 0.000 2.512 97 H HA 0.122 4.677 4.556 -0.002 0.000 0.279 97 H C 0.003 175.181 175.328 -0.250 0.000 0.999 97 H CA 0.656 56.537 56.048 -0.279 0.000 1.283 97 H CB 0.213 29.727 29.762 -0.414 0.000 1.421 97 H HN 0.053 nan 8.280 nan 0.000 0.554 98 K N 0.573 120.813 120.400 -0.267 0.000 3.393 98 K HA -0.111 4.208 4.320 -0.002 0.000 0.272 98 K C -1.065 175.465 176.600 -0.117 0.000 1.004 98 K CA 0.158 56.218 56.287 -0.377 0.000 0.764 98 K CB -1.514 30.838 32.500 -0.246 0.000 1.373 98 K HN 0.207 nan 8.250 nan 0.000 0.458 99 I N 2.022 122.598 120.570 0.010 0.000 2.291 99 I HA 0.208 4.377 4.170 -0.002 0.000 0.290 99 I C -1.616 174.709 176.117 0.346 0.000 1.050 99 I CA -2.727 58.693 61.300 0.200 0.000 1.245 99 I CB 0.382 38.601 38.000 0.364 0.000 1.405 99 I HN 0.067 nan 8.210 nan 0.000 0.478 100 P HA 0.140 nan 4.420 nan 0.000 0.272 100 P C 1.143 178.479 177.300 0.060 0.000 1.223 100 P CA -0.373 62.754 63.100 0.044 0.000 0.784 100 P CB 1.582 33.117 31.700 -0.275 0.000 0.923 101 I N 1.122 121.705 120.570 0.021 0.000 2.248 101 I HA -0.241 3.928 4.170 -0.002 0.000 0.248 101 I C 2.249 178.285 176.117 -0.134 0.000 1.107 101 I CA 1.817 63.064 61.300 -0.088 0.000 1.373 101 I CB -1.444 36.466 38.000 -0.150 0.000 1.055 101 I HN 0.446 nan 8.210 nan 0.000 0.418 102 K N 0.952 121.237 120.400 -0.191 0.000 2.103 102 K HA -0.219 4.100 4.320 -0.002 0.000 0.207 102 K C 2.042 178.296 176.600 -0.577 0.000 1.048 102 K CA 1.653 57.708 56.287 -0.386 0.000 0.930 102 K CB -0.443 31.861 32.500 -0.327 0.000 0.716 102 K HN 0.187 nan 8.250 nan 0.000 0.444 103 Y N 0.368 120.428 120.300 -0.399 0.000 2.373 103 Y HA 0.024 4.573 4.550 -0.002 0.000 0.293 103 Y C 1.843 177.737 175.900 -0.010 0.000 1.129 103 Y CA 0.532 58.542 58.100 -0.149 0.000 1.226 103 Y CB -0.290 38.254 38.460 0.140 0.000 1.000 103 Y HN -0.009 nan 8.280 nan 0.000 0.549 104 L N -0.536 120.767 121.223 0.135 0.000 2.217 104 L HA -0.139 4.200 4.340 -0.002 0.000 0.211 104 L C 2.008 178.935 176.870 0.095 0.000 1.107 104 L CA 1.089 56.014 54.840 0.142 0.000 0.783 104 L CB -0.367 41.725 42.059 0.054 0.000 0.919 104 L HN 0.219 nan 8.230 nan 0.000 0.442 105 E N -0.114 120.064 120.200 -0.037 0.000 2.072 105 E HA -0.167 4.182 4.350 -0.002 0.000 0.190 105 E C 2.152 178.817 176.600 0.108 0.000 0.982 105 E CA 0.965 57.353 56.400 -0.018 0.000 0.803 105 E CB -0.089 29.530 29.700 -0.135 0.000 0.755 105 E HN 0.301 nan 8.360 nan 0.000 0.453 106 F N 1.038 120.980 119.950 -0.013 0.000 2.126 106 F HA -0.146 4.380 4.527 -0.001 0.000 0.299 106 F C 2.304 178.122 175.800 0.030 0.000 1.096 106 F CA 0.583 58.515 58.000 -0.113 0.000 1.255 106 F CB -0.731 38.059 39.000 -0.350 0.000 0.997 106 F HN 0.011 nan 8.300 nan 0.000 0.479 107 I N -1.007 119.722 120.570 0.266 0.000 2.546 107 I HA -0.242 3.927 4.170 -0.002 0.000 0.255 107 I C 2.205 178.424 176.117 0.170 0.000 1.163 107 I CA 0.836 62.250 61.300 0.189 0.000 1.457 107 I CB -0.188 37.924 38.000 0.187 0.000 1.092 107 I HN -0.007 nan 8.210 nan 0.000 0.434 108 S N 0.323 116.133 115.700 0.182 0.000 2.383 108 S HA -0.247 4.223 4.470 -0.002 0.000 0.227 108 S C 1.824 176.530 174.600 0.177 0.000 1.026 108 S CA 1.580 59.881 58.200 0.169 0.000 0.981 108 S CB -0.241 63.056 63.200 0.163 0.000 0.818 108 S HN 0.558 nan 8.310 nan 0.000 0.472 109 E N 1.317 121.632 120.200 0.193 0.000 2.110 109 E HA -0.133 4.216 4.350 -0.002 0.000 0.193 109 E C 2.072 178.787 176.600 0.191 0.000 0.988 109 E CA 1.006 57.525 56.400 0.198 0.000 0.804 109 E CB -0.241 29.599 29.700 0.232 0.000 0.745 109 E HN 0.472 nan 8.360 nan 0.000 0.458 110 A N 1.040 123.959 122.820 0.166 0.000 1.930 110 A HA -0.119 4.201 4.320 -0.002 0.000 0.217 110 A C 2.152 179.823 177.584 0.145 0.000 1.175 110 A CA 1.134 53.247 52.037 0.127 0.000 0.627 110 A CB -0.527 18.507 19.000 0.057 0.000 0.815 110 A HN 0.337 nan 8.150 nan 0.000 0.443 111 I N -0.078 120.575 120.570 0.139 0.000 2.179 111 I HA -0.228 3.941 4.170 -0.002 0.000 0.242 111 I C 2.170 178.359 176.117 0.119 0.000 1.088 111 I CA 0.893 62.272 61.300 0.130 0.000 1.357 111 I CB -0.253 37.844 38.000 0.161 0.000 1.051 111 I HN 0.238 nan 8.210 nan 0.000 0.409 112 I N 0.348 121.034 120.570 0.192 0.000 2.226 112 I HA -0.314 3.855 4.170 -0.002 0.000 0.245 112 I C 2.603 178.872 176.117 0.253 0.000 1.100 112 I CA 1.853 63.321 61.300 0.280 0.000 1.374 112 I CB -1.502 36.691 38.000 0.323 0.000 1.057 112 I HN 0.357 nan 8.210 nan 0.000 0.413 113 H N 0.899 120.050 119.070 0.135 0.000 2.321 113 H HA -0.110 4.445 4.556 -0.002 0.000 0.300 113 H C 2.180 177.563 175.328 0.092 0.000 1.087 113 H CA 2.085 58.205 56.048 0.120 0.000 1.319 113 H CB -0.086 29.716 29.762 0.067 0.000 1.379 113 H HN 0.022 nan 8.280 nan 0.000 0.501 114 V N 0.757 120.691 119.914 0.032 0.000 2.358 114 V HA -0.229 3.890 4.120 -0.002 0.000 0.246 114 V C 2.664 178.672 176.094 -0.144 0.000 1.047 114 V CA 1.735 63.990 62.300 -0.074 0.000 1.035 114 V CB -0.561 31.258 31.823 -0.007 0.000 0.658 114 V HN 0.434 nan 8.190 nan 0.000 0.452 115 L N -0.453 120.652 121.223 -0.196 0.000 2.093 115 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 115 L C 2.592 179.266 176.870 -0.325 0.000 1.085 115 L CA 2.064 56.658 54.840 -0.409 0.000 0.755 115 L CB -0.882 40.503 42.059 -1.124 0.000 0.904 115 L HN 0.470 nan 8.230 nan 0.000 0.435 116 H N -0.140 118.827 119.070 -0.172 0.000 2.387 116 H HA -0.119 4.437 4.556 -0.001 0.000 0.299 116 H C 2.364 177.672 175.328 -0.034 0.000 1.090 116 H CA 1.864 58.011 56.048 0.165 0.000 1.332 116 H CB 0.192 30.070 29.762 0.193 0.000 1.386 116 H HN 0.119 nan 8.280 nan 0.000 0.516 117 S N -0.117 115.448 115.700 -0.225 0.000 2.357 117 S HA -0.022 4.447 4.470 -0.002 0.000 0.221 117 S C 2.030 176.451 174.600 -0.298 0.000 1.031 117 S CA 1.136 59.157 58.200 -0.300 0.000 0.982 117 S CB 0.011 63.023 63.200 -0.313 0.000 0.853 117 S HN 0.471 nan 8.310 nan 0.000 0.458 118 R N 0.105 120.400 120.500 -0.342 0.000 2.200 118 R HA 0.117 4.456 4.340 -0.002 0.000 0.208 118 R C 0.179 176.033 176.300 -0.743 0.000 1.033 118 R CA 0.752 56.528 56.100 -0.540 0.000 1.000 118 R CB 0.063 29.964 30.300 -0.665 0.000 0.906 118 R HN 0.411 nan 8.270 nan 0.000 0.462 119 H N -0.013 118.992 119.070 -0.108 0.000 2.624 119 H HA 0.172 4.726 4.556 -0.002 0.000 0.233 119 H C -1.887 173.453 175.328 0.020 0.000 1.376 119 H CA -1.770 54.249 56.048 -0.048 0.000 1.137 119 H CB 0.934 30.661 29.762 -0.058 0.000 1.867 119 H HN 0.067 nan 8.280 nan 0.000 0.547 120 P HA -0.162 nan 4.420 nan 0.000 0.216 120 P C 1.764 179.116 177.300 0.087 0.000 1.153 120 P CA 1.482 64.585 63.100 0.005 0.000 0.858 120 P CB 0.049 31.690 31.700 -0.098 0.000 0.789 121 G N -0.061 108.790 108.800 0.085 0.000 2.408 121 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.217 121 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.217 121 G C 1.441 176.429 174.900 0.147 0.000 1.150 121 G CA 0.462 45.620 45.100 0.097 0.000 0.776 121 G HN 0.268 nan 8.290 nan 0.000 0.542 122 N N -0.659 118.158 118.700 0.194 0.000 2.230 122 N HA 0.145 4.884 4.740 -0.002 0.000 0.202 122 N C -0.727 174.990 175.510 0.344 0.000 1.119 122 N CA -0.159 53.036 53.050 0.241 0.000 0.851 122 N CB 0.634 39.194 38.487 0.123 0.000 0.990 122 N HN 0.221 nan 8.380 nan 0.000 0.497 123 F N 0.842 120.857 119.950 0.108 0.000 2.566 123 F HA 0.446 4.972 4.527 -0.002 0.000 0.347 123 F C 0.883 176.754 175.800 0.118 0.000 1.515 123 F CA -1.025 57.046 58.000 0.118 0.000 1.103 123 F CB 0.097 39.181 39.000 0.140 0.000 1.385 123 F HN -0.179 nan 8.300 nan 0.000 0.560 124 G N 0.455 109.279 108.800 0.041 0.000 2.516 124 G HA2 0.376 4.335 3.960 -0.002 0.000 0.276 124 G HA3 0.376 4.335 3.960 -0.002 0.000 0.276 124 G C 1.110 175.942 174.900 -0.112 0.000 1.390 124 G CA 0.020 45.123 45.100 0.003 0.000 1.050 124 G HN 0.484 nan 8.290 nan 0.000 0.519 125 A N -0.531 122.247 122.820 -0.070 0.000 1.865 125 A HA -0.108 4.211 4.320 -0.002 0.000 0.217 125 A C 2.030 179.532 177.584 -0.136 0.000 1.191 125 A CA 2.347 54.324 52.037 -0.101 0.000 0.623 125 A CB -0.628 18.340 19.000 -0.053 0.000 0.826 125 A HN 0.537 nan 8.150 nan 0.000 0.444 126 D N -0.057 120.284 120.400 -0.097 0.000 2.117 126 D HA -0.059 4.580 4.640 -0.002 0.000 0.197 126 D C 2.244 178.468 176.300 -0.126 0.000 0.987 126 D CA 1.547 55.491 54.000 -0.093 0.000 0.829 126 D CB -0.486 40.281 40.800 -0.056 0.000 0.961 126 D HN 0.439 nan 8.370 nan 0.000 0.460 127 A N 0.798 123.532 122.820 -0.143 0.000 1.902 127 A HA -0.231 4.088 4.320 -0.002 0.000 0.217 127 A C 2.156 179.513 177.584 -0.377 0.000 1.181 127 A CA 1.743 53.690 52.037 -0.150 0.000 0.623 127 A CB -0.701 18.275 19.000 -0.039 0.000 0.818 127 A HN 0.237 nan 8.150 nan 0.000 0.443 128 Q N -0.666 118.704 119.800 -0.718 0.000 2.124 128 Q HA -0.103 4.236 4.340 -0.002 0.000 0.202 128 Q C 2.029 177.846 176.000 -0.305 0.000 0.977 128 Q CA 1.511 56.784 55.803 -0.883 0.000 0.850 128 Q CB -0.492 27.784 28.738 -0.770 0.000 0.901 128 Q HN 0.592 nan 8.270 nan 0.000 0.429 129 G N 0.196 108.865 108.800 -0.218 0.000 2.422 129 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.218 129 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.218 129 G C 1.421 176.252 174.900 -0.114 0.000 1.146 129 G CA 0.827 45.850 45.100 -0.128 0.000 0.769 129 G HN 0.487 nan 8.290 nan 0.000 0.547 130 A N 0.323 123.068 122.820 -0.125 0.000 1.877 130 A HA 0.023 4.342 4.320 -0.002 0.000 0.216 130 A C 2.315 179.834 177.584 -0.108 0.000 1.186 130 A CA 2.234 54.189 52.037 -0.137 0.000 0.620 130 A CB -0.373 18.562 19.000 -0.108 0.000 0.822 130 A HN 0.390 nan 8.150 nan 0.000 0.443 131 M N 0.598 120.196 119.600 -0.003 0.000 2.117 131 M HA -0.126 4.353 4.480 -0.002 0.000 0.262 131 M C 1.673 178.015 176.300 0.069 0.000 1.065 131 M CA 2.233 57.599 55.300 0.110 0.000 1.114 131 M CB -0.826 32.002 32.600 0.378 0.000 1.361 131 M HN 0.506 nan 8.290 nan 0.000 0.408 132 N N 0.035 118.760 118.700 0.043 0.000 2.120 132 N HA -0.204 4.535 4.740 -0.002 0.000 0.188 132 N C 1.716 177.224 175.510 -0.002 0.000 1.024 132 N CA 1.756 54.830 53.050 0.039 0.000 0.852 132 N CB -0.229 38.268 38.487 0.017 0.000 1.003 132 N HN 0.498 nan 8.380 nan 0.000 0.424 133 K N -0.448 119.916 120.400 -0.061 0.000 2.057 133 K HA -0.030 4.289 4.320 -0.002 0.000 0.207 133 K C 1.834 178.370 176.600 -0.107 0.000 1.049 133 K CA 1.200 57.427 56.287 -0.100 0.000 0.931 133 K CB -0.248 32.152 32.500 -0.168 0.000 0.714 133 K HN 0.269 nan 8.250 nan 0.000 0.440 134 A N 0.957 123.689 122.820 -0.148 0.000 1.898 134 A HA -0.093 4.226 4.320 -0.002 0.000 0.216 134 A C 2.029 179.664 177.584 0.085 0.000 1.181 134 A CA 1.142 53.119 52.037 -0.101 0.000 0.620 134 A CB -0.482 18.447 19.000 -0.119 0.000 0.819 134 A HN 0.292 nan 8.150 nan 0.000 0.442 135 L N -0.782 120.490 121.223 0.082 0.000 2.156 135 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 135 L C 2.453 179.431 176.870 0.179 0.000 1.095 135 L CA 1.100 56.038 54.840 0.162 0.000 0.770 135 L CB -0.499 41.641 42.059 0.135 0.000 0.914 135 L HN 0.462 nan 8.230 nan 0.000 0.439 136 E N 0.101 120.354 120.200 0.088 0.000 2.150 136 E HA -0.227 4.122 4.350 -0.002 0.000 0.193 136 E C 2.094 178.719 176.600 0.043 0.000 0.985 136 E CA 0.876 57.303 56.400 0.045 0.000 0.814 136 E CB -0.051 29.656 29.700 0.011 0.000 0.752 136 E HN 0.269 nan 8.360 nan 0.000 0.466 137 L N 0.700 121.974 121.223 0.084 0.000 2.056 137 L HA -0.128 4.211 4.340 -0.002 0.000 0.207 137 L C 2.128 179.090 176.870 0.153 0.000 1.078 137 L CA 1.432 56.344 54.840 0.121 0.000 0.749 137 L CB -0.538 41.631 42.059 0.182 0.000 0.901 137 L HN 0.056 nan 8.230 nan 0.000 0.433 138 F N 0.711 120.679 119.950 0.031 0.000 2.069 138 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 138 F C 2.509 178.232 175.800 -0.127 0.000 1.113 138 F CA 1.862 59.805 58.000 -0.095 0.000 1.214 138 F CB -0.427 38.513 39.000 -0.099 0.000 0.978 138 F HN 0.020 nan 8.300 nan 0.000 0.474 139 R N 0.309 120.599 120.500 -0.350 0.000 2.115 139 R HA -0.149 4.190 4.340 -0.002 0.000 0.230 139 R C 2.377 178.465 176.300 -0.353 0.000 1.111 139 R CA 1.462 57.278 56.100 -0.473 0.000 0.976 139 R CB -0.464 29.715 30.300 -0.200 0.000 0.870 139 R HN 0.352 nan 8.270 nan 0.000 0.445 140 K N 0.928 121.212 120.400 -0.195 0.000 2.025 140 K HA -0.153 4.166 4.320 -0.002 0.000 0.207 140 K C 1.248 177.757 176.600 -0.152 0.000 1.049 140 K CA 1.822 58.026 56.287 -0.138 0.000 0.933 140 K CB 0.083 32.547 32.500 -0.060 0.000 0.714 140 K HN -0.022 nan 8.250 nan 0.000 0.438 141 D N 0.813 121.134 120.400 -0.132 0.000 2.144 141 D HA -0.123 4.516 4.640 -0.002 0.000 0.200 141 D C 1.890 178.065 176.300 -0.209 0.000 0.978 141 D CA 0.674 54.618 54.000 -0.094 0.000 0.833 141 D CB -0.010 40.825 40.800 0.059 0.000 0.961 141 D HN 0.181 nan 8.370 nan 0.000 0.470 142 I N 1.110 121.426 120.570 -0.423 0.000 2.226 142 I HA -0.189 3.980 4.170 -0.002 0.000 0.245 142 I C 2.328 178.129 176.117 -0.525 0.000 1.100 142 I CA 0.687 61.660 61.300 -0.545 0.000 1.374 142 I CB -0.961 36.481 38.000 -0.930 0.000 1.057 142 I HN -0.110 nan 8.210 nan 0.000 0.413 143 A N 0.729 123.271 122.820 -0.464 0.000 1.902 143 A HA -0.138 4.181 4.320 -0.002 0.000 0.217 143 A C 2.558 180.071 177.584 -0.118 0.000 1.181 143 A CA 1.889 53.732 52.037 -0.324 0.000 0.623 143 A CB -0.708 18.149 19.000 -0.238 0.000 0.818 143 A HN 0.419 nan 8.150 nan 0.000 0.443 144 A N -0.592 122.167 122.820 -0.102 0.000 1.933 144 A HA -0.132 4.187 4.320 -0.002 0.000 0.218 144 A C 2.122 179.714 177.584 0.013 0.000 1.175 144 A CA 1.787 53.803 52.037 -0.034 0.000 0.628 144 A CB -0.325 18.656 19.000 -0.032 0.000 0.814 144 A HN 0.319 nan 8.150 nan 0.000 0.444 145 K N -1.087 119.320 120.400 0.012 0.000 2.057 145 K HA -0.098 4.221 4.320 -0.002 0.000 0.206 145 K C 1.834 178.549 176.600 0.191 0.000 1.050 145 K CA 1.145 57.478 56.287 0.078 0.000 0.935 145 K CB -0.648 31.889 32.500 0.062 0.000 0.715 145 K HN 0.563 nan 8.250 nan 0.000 0.439 146 Y N 1.757 122.061 120.300 0.006 0.000 2.114 146 Y HA -0.238 4.310 4.550 -0.003 0.000 0.282 146 Y C 2.489 178.413 175.900 0.040 0.000 1.165 146 Y CA 1.266 59.404 58.100 0.063 0.000 1.148 146 Y CB -0.592 37.897 38.460 0.048 0.000 0.972 146 Y HN 0.098 nan 8.280 nan 0.000 0.504 147 K N 0.373 120.873 120.400 0.166 0.000 2.063 147 K HA -0.228 4.091 4.320 -0.002 0.000 0.208 147 K C 1.905 178.539 176.600 0.057 0.000 1.048 147 K CA 1.940 58.268 56.287 0.069 0.000 0.928 147 K CB -0.150 32.367 32.500 0.029 0.000 0.713 147 K HN 0.381 nan 8.250 nan 0.000 0.442 148 E N 0.333 120.570 120.200 0.062 0.000 2.110 148 E HA -0.163 4.186 4.350 -0.002 0.000 0.193 148 E C 1.847 178.474 176.600 0.045 0.000 0.988 148 E CA 1.056 57.483 56.400 0.045 0.000 0.804 148 E CB 0.007 29.734 29.700 0.044 0.000 0.745 148 E HN 0.318 nan 8.360 nan 0.000 0.458 149 L N -0.727 120.534 121.223 0.064 0.000 2.478 149 L HA 0.086 4.425 4.340 -0.002 0.000 0.223 149 L C 1.372 178.261 176.870 0.032 0.000 1.140 149 L CA 0.481 55.347 54.840 0.043 0.000 0.842 149 L CB 0.049 42.134 42.059 0.044 0.000 0.953 149 L HN 0.320 nan 8.230 nan 0.000 0.452 150 G N -1.242 107.586 108.800 0.047 0.000 2.131 150 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.223 150 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.223 150 G C 0.239 175.185 174.900 0.075 0.000 0.990 150 G CA 0.339 45.463 45.100 0.040 0.000 0.671 150 G HN 0.303 nan 8.290 nan 0.000 0.521 151 Y N 0.127 120.372 120.300 -0.091 0.000 2.624 151 Y HA 0.421 4.972 4.550 0.002 0.000 0.260 151 Y C 1.238 177.092 175.900 -0.077 0.000 1.090 151 Y CA 1.405 59.417 58.100 -0.147 0.000 1.347 151 Y CB -0.099 38.157 38.460 -0.341 0.000 1.349 151 Y HN 0.550 nan 8.280 nan 0.000 0.502 152 Q N 1.707 121.374 119.800 -0.221 0.000 2.383 152 Q HA -0.005 4.334 4.340 -0.002 0.000 0.359 152 Q C -0.806 174.889 176.000 -0.508 0.000 1.291 152 Q CA 1.130 56.819 55.803 -0.189 0.000 1.076 152 Q CB -1.224 27.469 28.738 -0.074 0.000 1.193 152 Q HN 0.816 nan 8.270 nan 0.000 0.302 153 G N 0.000 108.313 108.800 -0.812 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 153 G CA 0.000 44.691 45.100 -0.682 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925